# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_a180906b
_database_code_depnum_ccdc_archive 'CCDC 1903513'
_audit_update_record             
;
2019-03-15 deposited with the CCDC.	2020-03-25 downloaded from the CCDC.
;
_audit_creation_date             2018-09-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H17 N3'
_chemical_formula_sum            'C22 H17 N3'
_chemical_formula_weight         323.38
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   12.9558(3)
_cell_length_b                   15.3650(4)
_cell_length_c                   17.5580(4)
_cell_angle_alpha                90
_cell_angle_beta                 104.709(3)
_cell_angle_gamma                90
_cell_volume                     3380.66(14)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7652
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.6850
_cell_measurement_theta_min      4.5410
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.593
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.29997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9641
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.080
_diffrn_reflns_theta_max         67.080
_diffrn_reflns_theta_min         4.553
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2740
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -106.00 -20.00   1.00    1.00    --  -41.24 -57.00   0.00   86
  2  ω    -67.00  32.00   1.00    1.00    --  -41.24  57.00 150.00   99
  3  ω    -65.00  29.00   1.00    1.00    --  -41.24  38.00 -60.00   94
  4  ω     28.00  54.00   1.00    1.00    --   41.24-125.00 -30.00   26
  5  ω     59.00  95.00   1.00    1.00    --   41.24-125.00 -60.00   36
  6  ω     58.00 175.00   1.00    1.69    --  107.08  15.00 150.00  117
  7  ω     42.00  98.00   1.00    1.69    --  107.08-125.00 -90.00   56
  8  ω    116.00 168.00   1.00    1.69    --  107.08 125.00  90.00   52
  9  ω     80.00 178.00   1.00    1.69    --  107.08  77.00-180.00   98
 10  ω     68.00 118.00   1.00    1.69    --  107.08-125.00 -30.00   50
 11  ω     50.00  76.00   1.00    1.69    --  107.08-125.00-180.00   26
 12  ω     86.00 115.00   1.00    1.69    --  107.08-125.00-180.00   29
 13  ω     75.00 105.00   1.00    1.69    --  107.08  77.00  60.00   30
 14  ω    137.00 178.00   1.00    1.69    --  107.08  77.00  60.00   41
 15  ω    105.00 132.00   1.00    1.69    --  107.08 125.00 120.00   27
 16  ω     35.00 107.00   1.00    1.69    --  107.08 -95.00  30.00   72
 17  ω     32.00  57.00   1.00    1.69    --  107.08 -76.00 163.00   25
 18  ω     93.00 118.00   1.00    1.69    --  107.08 -76.00 163.00   25
 19  ω     47.00 124.00   1.00    1.69    --  107.08 -61.00  60.00   77
 20  ω    126.00 178.00   1.00    1.69    --  107.08  61.00  30.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0013632000
_diffrn_orient_matrix_UB_12      -0.0804044000
_diffrn_orient_matrix_UB_13      -0.0521778000
_diffrn_orient_matrix_UB_21      -0.1076411000
_diffrn_orient_matrix_UB_22      0.0281424000
_diffrn_orient_matrix_UB_23      -0.0546505000
_diffrn_orient_matrix_UB_31      0.0593469000
_diffrn_orient_matrix_UB_32      0.0528876000
_diffrn_orient_matrix_UB_33      -0.0502080000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2733
_reflns_number_total             3017
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       0.0012(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3017
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0628
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1300P)²+1.1100P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1689
_refine_ls_wR_factor_ref         0.1772
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.74995(10) 0.46558(9) 0.78809(8) 0.0202(3) Uani 1 1 d . . . . .
N2 N 0.67318(11) 0.59091(8) 0.72498(7) 0.0186(3) Uani 1 1 d . . . . .
N3 N 0.66270(12) 0.67886(9) 0.73431(8) 0.0251(4) Uani 1 1 d . . . . .
C1 C 0.76415(13) 0.54822(11) 0.77144(9) 0.0204(4) Uani 1 1 d . . . . .
C2 C 0.83478(13) 0.42262(12) 0.83036(10) 0.0259(4) Uani 1 1 d . . . . .
H2 H 0.8264 0.3643 0.8417 0.031 Uiso 1 1 calc R . . . .
C3 C 0.93412(15) 0.45956(14) 0.85820(12) 0.0373(5) Uani 1 1 d . . . . .
H3 H 0.9913 0.4273 0.8874 0.045 Uiso 1 1 calc R . . . .
C4 C 0.94598(17) 0.54659(15) 0.84120(14) 0.0481(6) Uani 1 1 d . . . . .
H4 H 1.0117 0.5739 0.8594 0.058 Uiso 1 1 calc R . . . .
C5 C 0.86026(16) 0.59228(13) 0.79737(12) 0.0374(5) Uani 1 1 d . . . . .
H5 H 0.8663 0.6507 0.7855 0.045 Uiso 1 1 calc R . . . .
C6 C 0.56703(15) 0.69707(10) 0.68937(10) 0.0247(4) Uani 1 1 d . . . . .
H6 H 0.5376 0.7527 0.6839 0.030 Uiso 1 1 calc R . . . .
C7 C 0.51454(14) 0.62349(11) 0.65083(9) 0.0228(4) Uani 1 1 d . . . . .
H7 H 0.4467 0.6210 0.6167 0.027 Uiso 1 1 calc R . . . .
C8 C 0.58466(12) 0.55587(10) 0.67421(9) 0.0174(4) Uani 1 1 d . . . . .
C9 C 0.57417(12) 0.46496(10) 0.64552(8) 0.0167(4) Uani 1 1 d . . . . .
C10 C 0.65793(12) 0.43228(10) 0.60777(9) 0.0164(4) Uani 1 1 d . . . . .
C11 C 0.71114(12) 0.35391(10) 0.63142(9) 0.0206(4) Uani 1 1 d . . . . .
H11 H 0.6988 0.3237 0.6741 0.025 Uiso 1 1 calc R . . . .
C12 C 0.78226(13) 0.32089(11) 0.59162(10) 0.0253(4) Uani 1 1 d . . . . .
H12 H 0.8168 0.2684 0.6075 0.030 Uiso 1 1 calc R . . . .
C13 C 0.80232(13) 0.36583(12) 0.52799(11) 0.0268(4) Uani 1 1 d . . . . .
H13 H 0.8492 0.3431 0.5009 0.032 Uiso 1 1 calc R . . . .
C14 C 0.75197(13) 0.44463(11) 0.50529(10) 0.0251(4) Uani 1 1 d . . . . .
H14 H 0.7654 0.4751 0.4630 0.030 Uiso 1 1 calc R . . . .
C15 C 0.68109(13) 0.47846(10) 0.54570(10) 0.0206(4) Uani 1 1 d . . . . .
H15 H 0.6491 0.5322 0.5312 0.025 Uiso 1 1 calc R . . . .
C16 C 0.48570(12) 0.42066(10) 0.64782(9) 0.0174(4) Uani 1 1 d . . . . .
H16 H 0.4429 0.4468 0.6765 0.021 Uiso 1 1 calc R . . . .
C17 C 0.44689(11) 0.33665(10) 0.61139(9) 0.0166(4) Uani 1 1 d . . . . .
C18 C 0.46720(12) 0.30722(10) 0.54094(9) 0.0188(4) Uani 1 1 d . . . . .
H18 H 0.5114 0.3396 0.5174 0.023 Uiso 1 1 calc R . . . .
C19 C 0.42239(13) 0.23068(11) 0.50597(9) 0.0217(4) Uani 1 1 d . . . . .
H19 H 0.4372 0.2119 0.4595 0.026 Uiso 1 1 calc R . . . .
C20 C 0.35555(13) 0.18175(11) 0.53964(10) 0.0238(4) Uani 1 1 d . . . . .
H20 H 0.3253 0.1305 0.5158 0.029 Uiso 1 1 calc R . . . .
C21 C 0.33420(13) 0.20988(11) 0.60914(10) 0.0247(4) Uani 1 1 d . . . . .
H21 H 0.2894 0.1775 0.6320 0.030 Uiso 1 1 calc R . . . .
C22 C 0.37947(12) 0.28621(11) 0.64457(9) 0.0211(4) Uani 1 1 d . . . . .
H22 H 0.3648 0.3043 0.6913 0.025 Uiso 1 1 calc R . . . .


_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
N1 C1 1.326(2) . ?
N1 C2 1.334(2) . ?
N2 N3 1.3721(18) . ?
N2 C1 1.413(2) . ?
N2 C8 1.371(2) . ?
N3 C6 1.319(2) . ?
C1 C5 1.389(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.378(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.387(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.373(3) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C6 C7 1.402(2) . ?
C7 H7 0.9300 . ?
C7 C8 1.373(2) . ?
C8 C9 1.479(2) . ?
C9 C10 1.495(2) . ?
C9 C16 1.342(2) . ?
C10 C11 1.397(2) . ?
C10 C15 1.395(2) . ?
C11 H11 0.9300 . ?
C11 C12 1.386(2) . ?
C12 H12 0.9300 . ?
C12 C13 1.393(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.385(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.396(2) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.471(2) . ?
C17 C18 1.403(2) . ?
C17 C22 1.400(2) . ?
C18 H18 0.9300 . ?
C18 C19 1.384(2) . ?
C19 H19 0.9300 . ?
C19 C20 1.387(2) . ?
C20 H20 0.9300 . ?
C20 C21 1.387(2) . ?
C21 H21 0.9300 . ?
C21 C22 1.386(2) . ?
C22 H22 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C2 117.10(14) . . ?
N3 N2 C1 118.79(13) . . ?
C8 N2 N3 111.87(13) . . ?
C8 N2 C1 129.07(13) . . ?
C6 N3 N2 104.12(14) . . ?
N1 C1 N2 115.45(14) . . ?
N1 C1 C5 123.89(16) . . ?
C5 C1 N2 120.66(15) . . ?
N1 C2 H2 118.1 . . ?
N1 C2 C3 123.83(17) . . ?
C3 C2 H2 118.1 . . ?
C2 C3 H3 121.1 . . ?
C2 C3 C4 117.74(18) . . ?
C4 C3 H3 121.1 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.71(18) . . ?
C5 C4 H4 120.1 . . ?
C1 C5 H5 121.1 . . ?
C4 C5 C1 117.71(18) . . ?
C4 C5 H5 121.1 . . ?
N3 C6 H6 123.7 . . ?
N3 C6 C7 112.62(14) . . ?
C7 C6 H6 123.7 . . ?
C6 C7 H7 127.4 . . ?
C8 C7 C6 105.25(15) . . ?
C8 C7 H7 127.4 . . ?
N2 C8 C7 106.14(14) . . ?
N2 C8 C9 125.55(14) . . ?
C7 C8 C9 128.05(15) . . ?
C8 C9 C10 116.99(13) . . ?
C16 C9 C8 118.28(13) . . ?
C16 C9 C10 124.37(14) . . ?
C11 C10 C9 121.11(14) . . ?
C15 C10 C9 119.98(14) . . ?
C15 C10 C11 118.86(14) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.43(15) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.41(15) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 120.2 . . ?
C14 C13 C12 119.61(14) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.13(15) . . ?
C15 C14 H14 119.9 . . ?
C10 C15 C14 120.49(15) . . ?
C10 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C9 C16 H16 115.4 . . ?
C9 C16 C17 129.19(13) . . ?
C17 C16 H16 115.4 . . ?
C18 C17 C16 123.09(13) . . ?
C22 C17 C16 119.01(13) . . ?
C22 C17 C18 117.70(14) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.89(14) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.55(15) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 120.3 . . ?
C21 C20 C19 119.44(15) . . ?
C21 C20 H20 120.3 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.15(14) . . ?
C22 C21 H21 119.9 . . ?
C17 C22 H22 119.4 . . ?
C21 C22 C17 121.27(14) . . ?
C21 C22 H22 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
N1 C1 C5 C4 1.7(3) . . . . ?
N1 C2 C3 C4 0.1(3) . . . . ?
N2 N3 C6 C7 -0.01(17) . . . . ?
N2 C1 C5 C4 -178.95(18) . . . . ?
N2 C8 C9 C10 -54.09(19) . . . . ?
N2 C8 C9 C16 132.45(16) . . . . ?
N3 N2 C1 N1 150.12(13) . . . . ?
N3 N2 C1 C5 -29.3(2) . . . . ?
N3 N2 C8 C7 -0.65(16) . . . . ?
N3 N2 C8 C9 173.82(13) . . . . ?
N3 C6 C7 C8 -0.38(17) . . . . ?
C1 N1 C2 C3 1.1(3) . . . . ?
C1 N2 N3 C6 -174.17(13) . . . . ?
C1 N2 C8 C7 173.23(14) . . . . ?
C1 N2 C8 C9 -12.3(2) . . . . ?
C2 N1 C1 N2 178.51(13) . . . . ?
C2 N1 C1 C5 -2.1(2) . . . . ?
C2 C3 C4 C5 -0.6(3) . . . . ?
C3 C4 C5 C1 -0.3(3) . . . . ?
C6 C7 C8 N2 0.60(15) . . . . ?
C6 C7 C8 C9 -173.69(14) . . . . ?
C7 C8 C9 C10 119.16(17) . . . . ?
C7 C8 C9 C16 -54.3(2) . . . . ?
C8 N2 N3 C6 0.41(16) . . . . ?
C8 N2 C1 N1 -23.4(2) . . . . ?
C8 N2 C1 C5 157.15(17) . . . . ?
C8 C9 C10 C11 129.20(15) . . . . ?
C8 C9 C10 C15 -53.4(2) . . . . ?
C8 C9 C16 C17 168.44(14) . . . . ?
C9 C10 C11 C12 174.70(14) . . . . ?
C9 C10 C15 C14 -174.12(14) . . . . ?
C9 C16 C17 C18 -30.3(2) . . . . ?
C9 C16 C17 C22 154.96(16) . . . . ?
C10 C9 C16 C17 -4.5(3) . . . . ?
C10 C11 C12 C13 0.6(3) . . . . ?
C11 C10 C15 C14 3.4(2) . . . . ?
C11 C12 C13 C14 1.0(3) . . . . ?
C12 C13 C14 C15 -0.4(3) . . . . ?
C13 C14 C15 C10 -1.8(3) . . . . ?
C15 C10 C11 C12 -2.8(2) . . . . ?
C16 C9 C10 C11 -57.8(2) . . . . ?
C16 C9 C10 C15 119.66(17) . . . . ?
C16 C17 C18 C19 -175.19(15) . . . . ?
C16 C17 C22 C21 175.01(14) . . . . ?
C17 C18 C19 C20 0.6(2) . . . . ?
C18 C17 C22 C21 0.0(2) . . . . ?
C18 C19 C20 C21 -0.3(3) . . . . ?
C19 C20 C21 C22 -0.1(3) . . . . ?
C20 C21 C22 C17 0.3(3) . . . . ?
C22 C17 C18 C19 -0.4(2) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2018-09-06
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 5.817
_oxdiff_exptl_absorpt_empirical_full_min 0.363

####################################################################### 
# 
# 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_n190318a
_database_code_depnum_ccdc_archive 'CCDC 1964033'
_audit_update_record             
;
2020-02-12 deposited with the CCDC.	2020-03-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C9 H10.50 Cl0.50 N1.50 Rh0.50'
_chemical_formula_weight         208.87

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'

_cell_length_a                   15.8057(15)
_cell_length_b                   15.6386(16)
_cell_length_c                   7.5003(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1853.9(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2610
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      24.04

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_meas      NONE
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_F_000             848
_exptl_transmission_factor_min   0.799
_exptl_transmission_factor_max   0.831
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    1.067
_shelx_estimated_absorpt_T_min   0.799
_shelx_estimated_absorpt_T_max   0.831
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9272
_diffrn_reflns_av_unetI/netI     0.0539
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.577
_diffrn_reflns_theta_max         26.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.869
_diffrn_measured_fraction_theta_full 0.860
_diffrn_reflns_Laue_measured_fraction_max 0.869
_diffrn_reflns_Laue_measured_fraction_full 0.860
_diffrn_reflns_point_group_measured_fraction_max 0.869
_diffrn_reflns_point_group_measured_fraction_full 0.860
_reflns_number_total             1732
_reflns_number_gt                1236
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; 
 w=1/[σ²(Fo²)+(0.1168P)²] 
 where P=(Fo²+2Fc²)/3 
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1732
_refine_ls_number_parameters     139
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0591
_refine_ls_wR_factor_ref         0.1824
_refine_ls_wR_factor_gt          0.1696
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Rh1 Rh 0.44725(4) 0.2500 0.37107(10) 0.0447(3) Uani 1 2 d S T P A .
Cl1 Cl 0.5116(2) 0.2500 0.6586(4) 0.137(2) Uani 1 2 d S T P A .
N1 N 0.2986(6) 0.3172(5) 0.5458(13) 0.048(3) Uani 0.5 1 d G . P A -1
N2 N 0.3724(6) 0.3516(7) 0.4653(14) 0.056(3) Uani 0.5 1 d G . P A -1
C1 C 0.3680(8) 0.4421(7) 0.478(2) 0.077(5) Uani 0.5 1 d G . P A -1
H1 H 0.4082 0.4805 0.4359 0.092 Uiso 0.5 1 calc R U P A -1
C2 C 0.2915(9) 0.4636(6) 0.566(3) 0.18(2) Uani 0.5 1 d G . P A -1
H2 H 0.2728 0.5186 0.5924 0.216 Uiso 0.5 1 calc R U P A -1
C3 C 0.2486(6) 0.3864(7) 0.6083(17) 0.054(4) Uani 0.5 1 d G . P A -1
H3 H 0.1968 0.3819 0.6665 0.065 Uiso 0.5 1 calc R U P A -1
C9 C 0.4457(4) 0.2042(5) 0.0978(9) 0.0510(16) Uani 1 1 d . . . . .
C7 C 0.2746(7) 0.0606(5) 0.5772(16) 0.055(4) Uani 0.5 1 d G . P A -1
H7 H 0.2712 0.0012 0.5813 0.066 Uiso 0.5 1 calc R U P A -1
C8 C 0.2119(6) 0.1100(6) 0.6560(17) 0.073(5) Uani 0.5 1 d G . P A -1
H8 H 0.1665 0.0838 0.7129 0.088 Uiso 0.5 1 calc R U P A -1
N3 N 0.2170(5) 0.1987(6) 0.6499(15) 0.072(3) Uani 0.5 1 d G . P A -1
C4 C 0.2848(6) 0.2379(5) 0.5649(13) 0.047(3) Uani 0.5 1 d G . P A -1
C5 C 0.3476(5) 0.1884(6) 0.4861(12) 0.036(3) Uani 0.5 1 d G . P A -1
C6 C 0.3425(6) 0.0998(5) 0.4922(14) 0.060(4) Uani 0.5 1 d G . P A -1
H6 H 0.3845 0.0666 0.4395 0.072 Uiso 0.5 1 calc R U P A -1
C10 C 0.5219(5) 0.1757(5) 0.1809(9) 0.0586(17) Uani 1 1 d . . . . .
C11 C 0.5689(6) 0.2500 0.2318(15) 0.066(3) Uani 1 2 d S T P A .
C14 C 0.6559(8) 0.2500 0.321(2) 0.152(10) Uani 1 2 d S T P . .
H14A H 0.6784 0.1930 0.3220 0.229 Uiso 0.5 1 d R U P A .
H14B H 0.6500 0.2699 0.4419 0.229 Uiso 0.5 1 d R U P . .
H14C H 0.6936 0.2871 0.2576 0.229 Uiso 0.5 1 d R U P . .
C13 C 0.5525(9) 0.0858(8) 0.2049(19) 0.132(6) Uani 1 1 d . . . . .
H13A H 0.5055 0.0470 0.2011 0.197 Uiso 1 1 d R U . . .
H13B H 0.5805 0.0810 0.3181 0.197 Uiso 1 1 d R U . . .
H13C H 0.5916 0.0719 0.1113 0.197 Uiso 1 1 d R U . . .
C12 C 0.3824(6) 0.1509(6) 0.0165(12) 0.092(3) Uani 1 1 d . . . . .
H12A H 0.3861 0.1560 -0.1108 0.138 Uiso 1 1 d R U . . .
H12B H 0.3275 0.1694 0.0555 0.138 Uiso 1 1 d R U . . .
H12C H 0.3908 0.0923 0.0503 0.138 Uiso 1 1 d R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 C5 2.038(7) . ?
Rh1 N2 2.103(8) . ?
Rh1 C9 2.171(7) . ?
Rh1 C9 2.171(7) 8_565 ?
Rh1 C10 2.185(7) 8_565 ?
Rh1 C10 2.186(7) . ?
Rh1 C11 2.188(10) . ?
Rh1 Cl1 2.385(3) . ?
N1 C4 1.266(12) . ?
N1 C3 1.4200 . ?
N1 N2 1.4200 . ?
N2 C1 1.4200 . ?
C1 C2 1.4200 . ?
C1 H1 0.9300 . ?
C2 C3 1.4200 . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C9 C10 1.427(11) . ?
C9 C9 1.433(15) 8_565 ?
C9 C12 1.438(10) . ?
C7 C8 1.3900 . ?
C7 C6 1.3900 . ?
C7 H7 0.9300 . ?
C8 N3 1.3900 . ?
C8 H8 0.9300 . ?
N3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C6 H6 0.9300 . ?
C10 C11 1.431(10) . ?
C10 C13 1.498(12) . ?
C11 C10 1.431(10) 8_565 ?
C11 C14 1.531(16) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?

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
C5 Rh1 N2 77.3(5) . . ?
C5 Rh1 C9 103.6(3) . . ?
N2 Rh1 C9 124.1(3) . . ?
C5 Rh1 C9 123.2(3) . 8_565 ?
N2 Rh1 C9 93.5(3) . 8_565 ?
C9 Rh1 C9 38.5(4) . 8_565 ?
C5 Rh1 C10 160.9(4) . 8_565 ?
N2 Rh1 C10 97.0(4) . 8_565 ?
C9 Rh1 C10 64.2(3) . 8_565 ?
C9 Rh1 C10 38.2(3) 8_565 8_565 ?
C5 Rh1 C10 116.3(3) . . ?
N2 Rh1 C10 157.6(4) . . ?
C9 Rh1 C10 38.2(3) . . ?
C9 Rh1 C10 64.2(3) 8_565 . ?
C10 Rh1 C10 64.2(4) 8_565 . ?
C5 Rh1 C11 151.8(3) . . ?
N2 Rh1 C11 130.9(3) . . ?
C9 Rh1 C11 63.8(3) . . ?
C9 Rh1 C11 63.8(3) 8_565 . ?
C10 Rh1 C11 38.2(3) 8_565 . ?
C10 Rh1 C11 38.2(3) . . ?
C5 Rh1 Cl1 87.0(3) . . ?
N2 Rh1 Cl1 86.3(3) . . ?
C9 Rh1 Cl1 149.1(2) . . ?
C9 Rh1 Cl1 149.1(2) 8_565 . ?
C10 Rh1 Cl1 111.1(2) 8_565 . ?
C10 Rh1 Cl1 111.1(2) . . ?
C11 Rh1 Cl1 93.3(3) . . ?
C4 N1 C3 127.8(7) . . ?
C4 N1 N2 124.1(7) . . ?
C3 N1 N2 108.0 . . ?
N1 N2 C1 108.0 . . ?
N1 N2 Rh1 108.6(6) . . ?
C1 N2 Rh1 143.4(6) . . ?
C2 C1 N2 108.0 . . ?
C2 C1 H1 126.0 . . ?
N2 C1 H1 126.0 . . ?
C1 C2 C3 108.0 . . ?
C1 C2 H2 126.0 . . ?
C3 C2 H2 126.0 . . ?
N1 C3 C2 108.0 . . ?
N1 C3 H3 126.0 . . ?
C2 C3 H3 126.0 . . ?
C10 C9 C9 108.2(4) . 8_565 ?
C10 C9 C12 126.3(7) . . ?
C9 C9 C12 125.4(5) 8_565 . ?
C10 C9 Rh1 71.4(4) . . ?
C9 C9 Rh1 70.7(2) 8_565 . ?
C12 C9 Rh1 126.8(5) . . ?
C8 C7 C6 120.0 . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 N3 120.0 . . ?
C7 C8 H8 120.0 . . ?
N3 C8 H8 120.0 . . ?
C4 N3 C8 120.0 . . ?
N1 C4 C5 112.0(6) . . ?
N1 C4 N3 128.0(6) . . ?
C5 C4 N3 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 Rh1 122.0(5) . . ?
C4 C5 Rh1 117.9(5) . . ?
C5 C6 C7 120.0 . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C9 C10 C11 107.5(6) . . ?
C9 C10 C13 128.2(9) . . ?
C11 C10 C13 124.2(9) . . ?
C9 C10 Rh1 70.3(4) . . ?
C11 C10 Rh1 71.0(5) . . ?
C13 C10 Rh1 126.5(6) . . ?
C10 C11 C10 108.6(9) . 8_565 ?
C10 C11 C14 125.7(5) . . ?
C10 C11 C14 125.7(5) 8_565 . ?
C10 C11 Rh1 70.8(5) . . ?
C10 C11 Rh1 70.8(5) 8_565 . ?
C14 C11 Rh1 125.4(9) . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.1 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.8 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10 C13 H13A 109.9 . . ?
C10 C13 H13B 109.2 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.4 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C9 C12 H12A 109.3 . . ?
C9 C12 H12B 108.9 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 110.1 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 N1 N2 C1 -176.3(14) . . . . ?
C3 N1 N2 C1 0.0 . . . . ?
C4 N1 N2 Rh1 3.9(12) . . . . ?
C3 N1 N2 Rh1 -179.8(8) . . . . ?
N1 N2 C1 C2 0.0 . . . . ?
Rh1 N2 C1 C2 179.7(13) . . . . ?
N2 C1 C2 C3 0.0 . . . . ?
C4 N1 C3 C2 176.1(15) . . . . ?
N2 N1 C3 C2 0.0 . . . . ?
C1 C2 C3 N1 0.0 . . . . ?
C6 C7 C8 N3 0.0 . . . . ?
C7 C8 N3 C4 0.0 . . . . ?
C3 N1 C4 C5 -179.9(9) . . . . ?
N2 N1 C4 C5 -4.4(13) . . . . ?
C3 N1 C4 N3 0.8(17) . . . . ?
N2 N1 C4 N3 176.3(8) . . . . ?
C8 N3 C4 N1 179.2(12) . . . . ?
C8 N3 C4 C5 0.0 . . . . ?
N1 C4 C5 C6 -179.3(10) . . . . ?
N3 C4 C5 C6 0.0 . . . . ?
N1 C4 C5 Rh1 2.7(10) . . . . ?
N3 C4 C5 Rh1 -178.0(7) . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
Rh1 C5 C6 C7 177.9(8) . . . . ?
C8 C7 C6 C5 0.0 . . . . ?
C9 C9 C10 C11 -0.1(7) 8_565 . . . ?
C12 C9 C10 C11 175.9(8) . . . . ?
Rh1 C9 C10 C11 -61.6(6) . . . . ?
C9 C9 C10 C13 -177.0(7) 8_565 . . . ?
C12 C9 C10 C13 -1.0(13) . . . . ?
Rh1 C9 C10 C13 121.5(9) . . . . ?
C9 C9 C10 Rh1 61.52(19) 8_565 . . . ?
C12 C9 C10 Rh1 -122.5(8) . . . . ?
C9 C10 C11 C10 0.1(11) . . . 8_565 ?
C13 C10 C11 C10 177.2(7) . . . 8_565 ?
Rh1 C10 C11 C10 -61.1(7) . . . 8_565 ?
C9 C10 C11 C14 -178.4(11) . . . . ?
C13 C10 C11 C14 -1.4(16) . . . . ?
Rh1 C10 C11 C14 120.4(12) . . . . ?
C9 C10 C11 Rh1 61.2(5) . . . . ?
C13 C10 C11 Rh1 -121.8(8) . . . . ?

_refine_diff_density_max         1.576
_refine_diff_density_min         -0.819
_refine_diff_density_rms         0.122

_shelxl_version_number           2013-2



####################################################################### 
# 
# 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_n181021a
_database_code_depnum_ccdc_archive 'CCDC 1903514'
_audit_update_record             
;
2019-03-15 deposited with the CCDC.	2020-03-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H44 Cl2 F12 N6 P2 Rh2'
_chemical_formula_weight         1127.43

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.0891(10)
_cell_length_b                   11.6008(15)
_cell_length_c                   11.6973(15)
_cell_angle_alpha                93.667(2)
_cell_angle_beta                 97.710(2)
_cell_angle_gamma                99.109(2)
_cell_volume                     1070.0(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4889
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      28.38

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            RED
_exptl_crystal_density_meas      NONE
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.750
_exptl_crystal_F_000             564
_exptl_transmission_factor_min   0.800
_exptl_transmission_factor_max   0.832
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    1.059
_shelx_estimated_absorpt_T_min   0.800
_shelx_estimated_absorpt_T_max   0.832
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7017
_diffrn_reflns_av_unetI/netI     0.0587
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.764
_diffrn_reflns_theta_max         26.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4433
_reflns_number_gt                4061
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; 
 w=1/[σ²(Fo²)+(0.1166P)²+0.9063P] 
 where P=(Fo²+2Fc²)/3 
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4433
_refine_ls_number_parameters     271
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0586
_refine_ls_wR_factor_ref         0.1666
_refine_ls_wR_factor_gt          0.1636
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Rh1 Rh 0.42150(4) 0.27843(3) 0.19645(2) 0.02848(17) Uani 1 1 d . . . . .
P1 P 0.0831(2) 0.7581(2) 0.33516(16) 0.0685(5) Uani 1 1 d . . . . .
N1 N 0.4998(5) 0.1186(3) 0.2362(3) 0.0339(8) Uani 1 1 d . . . . .
N2 N 0.2867(5) 0.1566(4) 0.0631(3) 0.0381(9) Uani 1 1 d . . . . .
N3 N 0.3145(5) 0.0456(3) 0.0717(3) 0.0360(8) Uani 1 1 d . . . . .
Cl1 Cl 0.64886(16) 0.30662(11) 0.08442(11) 0.0439(3) Uani 1 1 d . . . . .
F1 F 0.1259(19) 0.8860(9) 0.3292(13) 0.233(5) Uani 1 1 d . . . . .
F2 F -0.1039(7) 0.7701(10) 0.3090(7) 0.161(4) Uani 1 1 d . . . . .
F3 F 0.0708(11) 0.7628(11) 0.4643(5) 0.187(5) Uani 1 1 d . . . . .
F4 F 0.0424(18) 0.6267(10) 0.3414(15) 0.244(6) Uani 1 1 d . . . . .
F5 F 0.2669(8) 0.7461(14) 0.3614(9) 0.261(8) Uani 1 1 d . . . . .
F6 F 0.1061(10) 0.7635(12) 0.2096(6) 0.183(5) Uani 1 1 d . . . . .
C1 C 0.6170(7) 0.1048(5) 0.3242(4) 0.0420(11) Uani 1 1 d . . . . .
H1 H 0.6710 0.1704 0.3727 0.050 Uiso 1 1 calc R U . . .
C2 C 0.6605(8) -0.0009(5) 0.3457(5) 0.0501(13) Uani 1 1 d . . . . .
H2 H 0.7408 -0.0075 0.4087 0.060 Uiso 1 1 calc R U . . .
C3 C 0.5839(8) -0.0980(5) 0.2731(5) 0.0532(13) Uani 1 1 d . . . . .
H3 H 0.6125 -0.1710 0.2867 0.064 Uiso 1 1 calc R U . . .
C4 C 0.4646(7) -0.0874(5) 0.1801(5) 0.0456(12) Uani 1 1 d . . . . .
H4 H 0.4118 -0.1517 0.1295 0.055 Uiso 1 1 calc R U . . .
C5 C 0.4274(6) 0.0228(4) 0.1658(4) 0.0351(9) Uani 1 1 d . . . . .
C6 C 0.2276(7) -0.0262(5) -0.0207(4) 0.0455(12) Uani 1 1 d . . . . .
H6 H 0.2270 -0.1062 -0.0339 0.055 Uiso 1 1 calc R U . . .
C7 C 0.1420(7) 0.0409(5) -0.0900(4) 0.0479(13) Uani 1 1 d . . . . .
H7 H 0.0704 0.0164 -0.1593 0.057 Uiso 1 1 calc R U . . .
C8 C 0.1844(7) 0.1551(5) -0.0353(4) 0.0448(12) Uani 1 1 d . . . . .
H8 H 0.1458 0.2204 -0.0641 0.054 Uiso 1 1 calc R U . . .
C9 C 0.3610(6) 0.3262(5) 0.3639(4) 0.0395(10) Uani 1 1 d . . . . .
C10 C 0.4984(6) 0.4085(4) 0.3375(4) 0.0386(10) Uani 1 1 d . . . . .
C11 C 0.4361(7) 0.4638(4) 0.2384(4) 0.0398(11) Uani 1 1 d . . . . .
C12 C 0.2655(6) 0.4126(4) 0.2009(4) 0.0401(11) Uani 1 1 d . . . . .
C13 C 0.2186(6) 0.3265(5) 0.2789(4) 0.0415(11) Uani 1 1 d . . . . .
C14 C 0.3620(9) 0.2501(6) 0.4634(5) 0.0581(15) Uani 1 1 d . . . . .
H14A H 0.2981 0.2791 0.5191 0.087 Uiso 1 1 d R U . . .
H14B H 0.4764 0.2519 0.4993 0.087 Uiso 1 1 d R U . . .
H14C H 0.3119 0.1710 0.4355 0.087 Uiso 1 1 d R U . . .
C15 C 0.6724(7) 0.4399(6) 0.4060(5) 0.0532(14) Uani 1 1 d . . . . .
H15A H 0.6744 0.5034 0.4634 0.080 Uiso 1 1 d R U . . .
H15B H 0.7527 0.4634 0.3550 0.080 Uiso 1 1 d R U . . .
H15C H 0.7014 0.3731 0.4435 0.080 Uiso 1 1 d R U . . .
C16 C 0.5339(9) 0.5605(5) 0.1854(6) 0.0601(15) Uani 1 1 d . . . . .
H16A H 0.4714 0.5732 0.1129 0.090 Uiso 1 1 d R U . . .
H16B H 0.6408 0.5400 0.1726 0.090 Uiso 1 1 d R U . . .
H16C H 0.5527 0.6308 0.2367 0.090 Uiso 1 1 d R U . . .
C17 C 0.1535(9) 0.4472(6) 0.1011(5) 0.0585(15) Uani 1 1 d . . . . .
H17A H 0.1045 0.5128 0.1263 0.088 Uiso 1 1 d R U . . .
H17B H 0.0651 0.3826 0.0720 0.088 Uiso 1 1 d R U . . .
H17C H 0.2193 0.4687 0.0408 0.088 Uiso 1 1 d R U . . .
C18 C 0.0475(8) 0.2564(7) 0.2753(6) 0.0664(17) Uani 1 1 d . . . . .
H18A H 0.0566 0.1858 0.3125 0.100 Uiso 1 1 d R U . . .
H18B H -0.0043 0.2368 0.1963 0.100 Uiso 1 1 d R U . . .
H18C H -0.0206 0.3015 0.3150 0.100 Uiso 1 1 d R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 N2 2.096(4) . ?
Rh1 N1 2.112(4) . ?
Rh1 C10 2.120(4) . ?
Rh1 C13 2.140(4) . ?
Rh1 C9 2.141(4) . ?
Rh1 C11 2.156(5) . ?
Rh1 C12 2.156(4) . ?
Rh1 Cl1 2.3912(12) . ?
P1 F1 1.478(11) . ?
P1 F5 1.507(7) . ?
P1 F6 1.509(6) . ?
P1 F4 1.516(11) . ?
P1 F3 1.525(6) . ?
P1 F2 1.532(6) . ?
N1 C1 1.338(6) . ?
N1 C5 1.343(6) . ?
N2 C8 1.322(6) . ?
N2 N3 1.349(6) . ?
N3 C6 1.361(6) . ?
N3 C5 1.400(6) . ?
C1 C2 1.357(8) . ?
C1 H1 0.9300 . ?
C2 C3 1.375(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.380(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.374(7) . ?
C4 H4 0.9300 . ?
C6 C7 1.358(8) . ?
C6 H6 0.9300 . ?
C7 C8 1.404(8) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C13 1.418(7) . ?
C9 C10 1.427(8) . ?
C9 C14 1.505(7) . ?
C10 C11 1.431(7) . ?
C10 C15 1.502(7) . ?
C11 C12 1.413(7) . ?
C11 C16 1.485(8) . ?
C12 C13 1.437(8) . ?
C12 C17 1.495(7) . ?
C13 C18 1.484(8) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?

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
N2 Rh1 N1 75.81(15) . . ?
N2 Rh1 C10 166.10(18) . . ?
N1 Rh1 C10 111.41(17) . . ?
N2 Rh1 C13 100.69(18) . . ?
N1 Rh1 C13 116.91(18) . . ?
C10 Rh1 C13 65.54(19) . . ?
N2 Rh1 C9 130.26(19) . . ?
N1 Rh1 C9 96.94(17) . . ?
C10 Rh1 C9 39.1(2) . . ?
C13 Rh1 C9 38.68(18) . . ?
N2 Rh1 C11 134.75(18) . . ?
N1 Rh1 C11 149.44(17) . . ?
C10 Rh1 C11 39.10(19) . . ?
C13 Rh1 C11 64.7(2) . . ?
C9 Rh1 C11 64.8(2) . . ?
N2 Rh1 C12 102.98(17) . . ?
N1 Rh1 C12 155.87(19) . . ?
C10 Rh1 C12 65.39(18) . . ?
C13 Rh1 C12 39.1(2) . . ?
C9 Rh1 C12 65.00(18) . . ?
C11 Rh1 C12 38.2(2) . . ?
N2 Rh1 Cl1 88.27(12) . . ?
N1 Rh1 Cl1 86.72(11) . . ?
C10 Rh1 Cl1 103.71(15) . . ?
C13 Rh1 Cl1 156.06(16) . . ?
C9 Rh1 Cl1 141.10(14) . . ?
C11 Rh1 Cl1 93.17(15) . . ?
C12 Rh1 Cl1 117.41(15) . . ?
F1 P1 F5 92.2(8) . . ?
F1 P1 F6 79.1(7) . . ?
F5 P1 F6 88.0(5) . . ?
F1 P1 F4 179.0(8) . . ?
F5 P1 F4 86.9(8) . . ?
F6 P1 F4 100.7(9) . . ?
F1 P1 F3 96.4(8) . . ?
F5 P1 F3 89.8(5) . . ?
F6 P1 F3 174.9(7) . . ?
F4 P1 F3 83.7(7) . . ?
F1 P1 F2 87.9(7) . . ?
F5 P1 F2 179.8(4) . . ?
F6 P1 F2 92.2(4) . . ?
F4 P1 F2 93.0(7) . . ?
F3 P1 F2 90.0(4) . . ?
C1 N1 C5 117.3(4) . . ?
C1 N1 Rh1 125.7(3) . . ?
C5 N1 Rh1 117.0(3) . . ?
C8 N2 N3 106.1(4) . . ?
C8 N2 Rh1 138.9(4) . . ?
N3 N2 Rh1 114.9(3) . . ?
N2 N3 C6 110.8(4) . . ?
N2 N3 C5 118.4(4) . . ?
C6 N3 C5 130.8(4) . . ?
N1 C1 C2 122.8(5) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C1 C2 C3 119.0(5) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
C2 C3 C4 120.1(5) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 116.8(5) . . ?
C5 C4 H4 121.6 . . ?
C3 C4 H4 121.6 . . ?
N1 C5 C4 124.0(5) . . ?
N1 C5 N3 113.8(4) . . ?
C4 C5 N3 122.1(4) . . ?
C7 C6 N3 107.1(5) . . ?
C7 C6 H6 126.4 . . ?
N3 C6 H6 126.4 . . ?
C6 C7 C8 105.5(4) . . ?
C6 C7 H7 127.2 . . ?
C8 C7 H7 127.2 . . ?
N2 C8 C7 110.4(5) . . ?
N2 C8 H8 124.8 . . ?
C7 C8 H8 124.8 . . ?
C13 C9 C10 108.3(4) . . ?
C13 C9 C14 124.4(5) . . ?
C10 C9 C14 127.3(5) . . ?
C13 C9 Rh1 70.6(2) . . ?
C10 C9 Rh1 69.6(2) . . ?
C14 C9 Rh1 125.3(4) . . ?
C9 C10 C11 107.4(4) . . ?
C9 C10 C15 126.8(5) . . ?
C11 C10 C15 125.6(5) . . ?
C9 C10 Rh1 71.3(3) . . ?
C11 C10 Rh1 71.8(3) . . ?
C15 C10 Rh1 126.3(3) . . ?
C12 C11 C10 108.6(5) . . ?
C12 C11 C16 125.7(5) . . ?
C10 C11 C16 125.6(5) . . ?
C12 C11 Rh1 70.9(3) . . ?
C10 C11 Rh1 69.1(3) . . ?
C16 C11 Rh1 126.8(4) . . ?
C11 C12 C13 107.7(4) . . ?
C11 C12 C17 125.4(5) . . ?
C13 C12 C17 126.9(5) . . ?
C11 C12 Rh1 70.9(3) . . ?
C13 C12 Rh1 69.9(3) . . ?
C17 C12 Rh1 126.9(4) . . ?
C9 C13 C12 108.0(5) . . ?
C9 C13 C18 126.2(5) . . ?
C12 C13 C18 125.7(5) . . ?
C9 C13 Rh1 70.7(2) . . ?
C12 C13 Rh1 71.1(3) . . ?
C18 C13 Rh1 127.0(4) . . ?
C9 C14 H14A 109.3 . . ?
C9 C14 H14B 109.6 . . ?
H14A C14 H14B 109.5 . . ?
C9 C14 H14C 109.6 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10 C15 H15A 109.6 . . ?
C10 C15 H15B 109.4 . . ?
H15A C15 H15B 109.5 . . ?
C10 C15 H15C 109.4 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C16 H16A 109.6 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.3 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.4 . . ?
C12 C17 H17B 109.6 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.4 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.6 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.3 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 N2 N3 C6 -0.8(5) . . . . ?
Rh1 N2 N3 C6 -177.4(3) . . . . ?
C8 N2 N3 C5 176.5(4) . . . . ?
Rh1 N2 N3 C5 -0.1(5) . . . . ?
C5 N1 C1 C2 -1.8(7) . . . . ?
Rh1 N1 C1 C2 179.3(4) . . . . ?
N1 C1 C2 C3 1.3(9) . . . . ?
C1 C2 C3 C4 -0.1(9) . . . . ?
C2 C3 C4 C5 -0.5(8) . . . . ?
C1 N1 C5 C4 1.1(7) . . . . ?
Rh1 N1 C5 C4 -179.9(4) . . . . ?
C1 N1 C5 N3 -176.1(4) . . . . ?
Rh1 N1 C5 N3 2.9(5) . . . . ?
C3 C4 C5 N1 0.0(8) . . . . ?
C3 C4 C5 N3 177.0(5) . . . . ?
N2 N3 C5 N1 -1.8(6) . . . . ?
C6 N3 C5 N1 174.9(5) . . . . ?
N2 N3 C5 C4 -179.1(4) . . . . ?
C6 N3 C5 C4 -2.4(8) . . . . ?
N2 N3 C6 C7 -0.1(6) . . . . ?
C5 N3 C6 C7 -176.9(5) . . . . ?
N3 C6 C7 C8 0.8(6) . . . . ?
N3 N2 C8 C7 1.4(6) . . . . ?
Rh1 N2 C8 C7 176.7(4) . . . . ?
C6 C7 C8 N2 -1.4(7) . . . . ?
C13 C9 C10 C11 2.9(5) . . . . ?
C14 C9 C10 C11 -177.4(5) . . . . ?
Rh1 C9 C10 C11 63.2(3) . . . . ?
C13 C9 C10 C15 178.0(5) . . . . ?
C14 C9 C10 C15 -2.3(8) . . . . ?
Rh1 C9 C10 C15 -121.8(5) . . . . ?
C13 C9 C10 Rh1 -60.3(3) . . . . ?
C14 C9 C10 Rh1 119.5(5) . . . . ?
C9 C10 C11 C12 -2.7(5) . . . . ?
C15 C10 C11 C12 -177.9(4) . . . . ?
Rh1 C10 C11 C12 60.1(3) . . . . ?
C9 C10 C11 C16 176.2(5) . . . . ?
C15 C10 C11 C16 1.0(8) . . . . ?
Rh1 C10 C11 C16 -121.0(5) . . . . ?
C9 C10 C11 Rh1 -62.8(3) . . . . ?
C15 C10 C11 Rh1 122.0(5) . . . . ?
C10 C11 C12 C13 1.5(5) . . . . ?
C16 C11 C12 C13 -177.4(5) . . . . ?
Rh1 C11 C12 C13 60.5(3) . . . . ?
C10 C11 C12 C17 178.9(5) . . . . ?
C16 C11 C12 C17 0.0(8) . . . . ?
Rh1 C11 C12 C17 -122.2(5) . . . . ?
C10 C11 C12 Rh1 -59.0(3) . . . . ?
C16 C11 C12 Rh1 122.1(5) . . . . ?
C10 C9 C13 C12 -2.0(5) . . . . ?
C14 C9 C13 C12 178.3(4) . . . . ?
Rh1 C9 C13 C12 -61.6(3) . . . . ?
C10 C9 C13 C18 -178.1(5) . . . . ?
C14 C9 C13 C18 2.2(8) . . . . ?
Rh1 C9 C13 C18 122.3(6) . . . . ?
C10 C9 C13 Rh1 59.6(3) . . . . ?
C14 C9 C13 Rh1 -120.1(5) . . . . ?
C11 C12 C13 C9 0.3(5) . . . . ?
C17 C12 C13 C9 -177.0(5) . . . . ?
Rh1 C12 C13 C9 61.4(3) . . . . ?
C11 C12 C13 C18 176.4(5) . . . . ?
C17 C12 C13 C18 -0.9(8) . . . . ?
Rh1 C12 C13 C18 -122.5(5) . . . . ?
C11 C12 C13 Rh1 -61.1(3) . . . . ?
C17 C12 C13 Rh1 121.6(5) . . . . ?

_refine_diff_density_max         1.846
_refine_diff_density_min         -2.085
_refine_diff_density_rms         0.153

_shelxl_version_number           2013-2



####################################################################### 
# 
# 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_a190513d
_database_code_depnum_ccdc_archive 'CCDC 1964031'
_audit_update_record             
;
2020-02-11 deposited with the CCDC.	2020-03-25 downloaded from the CCDC.
;
_audit_creation_date             2019-05-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H32 Cl N2 Rh'
_chemical_formula_sum            'C33 H32 Cl N2 Rh'
_chemical_formula_weight         594.96
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y, z+1/2'
'x+1/2, -y, z'

_cell_length_a                   17.2309(13)
_cell_length_b                   11.2062(8)
_cell_length_c                   14.3729(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2775.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3442
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.3330
_cell_measurement_theta_min      2.2120
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.736
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1415
_diffrn_reflns_av_unetI/netI     0.1388
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9639
_diffrn_reflns_point_group_measured_fraction_full 0.924
_diffrn_reflns_point_group_measured_fraction_max 0.924
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         2.364
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2740
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -5.00  34.00   1.00   25.36    --   11.16 -99.00-180.00   39
  2  ω      4.00  81.00   1.00   25.36    --   11.16  57.00 120.00   77
  3  ω     37.00  76.00   1.00   25.36    --   11.16-178.00 -30.00   39
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0031652000
_diffrn_orient_matrix_UB_12      -0.0620177000
_diffrn_orient_matrix_UB_13      0.0091290000
_diffrn_orient_matrix_UB_21      0.0394336000
_diffrn_orient_matrix_UB_22      -0.0013852000
_diffrn_orient_matrix_UB_23      0.0141080000
_diffrn_orient_matrix_UB_31      -0.0113754000
_diffrn_orient_matrix_UB_32      0.0125625000
_diffrn_orient_matrix_UB_33      0.0464043000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.770
_reflns_Friedel_fraction_full    0.842
_reflns_Friedel_fraction_max     0.842
_reflns_number_gt                3064
_reflns_number_total             4520
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.084
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.109
_refine_ls_abs_structure_details 
;
 Flack x determined using 805 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.20(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         4520
_refine_ls_number_restraints     115
_refine_ls_R_factor_all          0.1141
_refine_ls_R_factor_gt           0.0797
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0889P)²+0.0518P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1829
_refine_ls_wR_factor_ref         0.2122
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C6) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C8) \\sim
Ueq, Uanis(C7) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C13) \\sim Ueq,
Uanis(C14) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C16)
\\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C29) \\sim Ueq,
Uanis(C30) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(C5) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.005
Uanis(C25) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
3.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18),
 C25(H25), C26(H26), C27(H27), C23(H23), C24(H24), C29(H29), C30(H30), C31(H31),
  C32(H32), C33(H33)
3.b Fitted pentagon refined as free rotating group:
 C3(C4,C5,C1,C2)
3.c Fitted hexagon refined as free rotating group:
 C25(C26,C27,C22,C23,C24)
3.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh -0.14140(5) -0.84188(8) -0.07288(13) 0.0478(4) Uani 1 1 d . . . . .
Cl1 Cl -0.0814(3) -0.9463(4) 0.0551(4) 0.0715(12) Uani 1 1 d . . . . .
N1 N -0.2505(9) -0.8621(12) -0.0054(9) 0.062(4) Uani 1 1 d . . . . .
N2 N -0.3033(6) -0.6775(12) -0.0589(13) 0.066(5) Uani 1 1 d . . . . .
C3 C -0.0976(7) -0.7786(9) -0.2043(10) 0.074(5) Uani 1 1 d . . . . .
C4 C -0.1750(6) -0.8192(12) -0.2166(9) 0.062(4) Uani 1 1 d G . . . .
C5 C -0.1765(7) -0.9439(12) -0.1991(12) 0.092(6) Uani 1 1 d G U . . .
C1 C -0.0999(9) -0.9804(10) -0.1760(12) 0.087(7) Uani 1 1 d G U . . .
C2 C -0.0512(6) -0.8783(14) -0.1793(11) 0.080(5) Uani 1 1 d G U . . .
C6 C -0.0621(19) -1.098(3) -0.154(2) 0.147(11) Uani 1 1 d . U . . .
H6A H -0.0145 -1.0847 -0.1213 0.221 Uiso 1 1 calc GR . . . .
H6B H -0.0514 -1.1401 -0.2111 0.221 Uiso 1 1 calc GR . . . .
H6C H -0.0964 -1.1453 -0.1163 0.221 Uiso 1 1 calc GR . . . .
C7 C 0.0309(16) -0.873(3) -0.163(2) 0.139(10) Uani 1 1 d . U . . .
H7A H 0.0418 -0.8130 -0.1172 0.209 Uiso 1 1 calc GR . . . .
H7B H 0.0571 -0.8535 -0.2200 0.209 Uiso 1 1 calc GR . . . .
H7C H 0.0488 -0.9491 -0.1410 0.209 Uiso 1 1 calc GR . . . .
C8 C -0.0698(15) -0.6582(18) -0.2281(19) 0.093(8) Uani 1 1 d . U . . .
H8A H -0.1050 -0.6220 -0.2715 0.139 Uiso 1 1 calc GR . . . .
H8B H -0.0191 -0.6637 -0.2555 0.139 Uiso 1 1 calc GR . . . .
H8C H -0.0672 -0.6105 -0.1727 0.139 Uiso 1 1 calc GR . . . .
C9 C -0.2388(16) -0.751(2) -0.2577(19) 0.126(9) Uani 1 1 d . U . . .
H9A H -0.2872 -0.7799 -0.2334 0.189 Uiso 1 1 calc GR . . . .
H9B H -0.2381 -0.7614 -0.3241 0.189 Uiso 1 1 calc GR . . . .
H9C H -0.2328 -0.6684 -0.2428 0.189 Uiso 1 1 calc GR . . . .
C10 C -0.239(2) -1.025(3) -0.205(3) 0.171(13) Uani 1 1 d . U . . .
H10A H -0.2508 -1.0561 -0.1446 0.256 Uiso 1 1 calc GR . . . .
H10B H -0.2261 -1.0889 -0.2464 0.256 Uiso 1 1 calc GR . . . .
H10C H -0.2843 -0.9838 -0.2289 0.256 Uiso 1 1 calc GR . . . .
C11 C -0.3116(9) -0.7893(17) -0.0117(11) 0.061(4) Uani 1 1 d . U . . .
C12 C -0.2668(11) -0.9698(19) 0.0305(14) 0.079(5) Uani 1 1 d . U . . .
H12 H -0.2279 -1.0273 0.0295 0.095 Uiso 1 1 calc R . . . .
C13 C -0.3382(13) -1.001(2) 0.0693(17) 0.095(6) Uani 1 1 d . U . . .
H13 H -0.3459 -1.0749 0.0976 0.114 Uiso 1 1 calc R . . . .
C14 C -0.3929(13) -0.923(2) 0.0640(18) 0.098(6) Uani 1 1 d . U . . .
H14 H -0.4416 -0.9440 0.0867 0.118 Uiso 1 1 calc R . . . .
C15 C -0.3838(12) -0.814(2) 0.0278(16) 0.087(6) Uani 1 1 d . U . . .
H15 H -0.4235 -0.7580 0.0290 0.104 Uiso 1 1 calc R . . . .
C16 C -0.3688(9) -0.6423(16) -0.1048(11) 0.061(4) Uani 1 1 d . U . . .
H16 H -0.4152 -0.6841 -0.1109 0.073 Uiso 1 1 calc R . . . .
C17 C -0.3519(10) -0.536(2) -0.1387(15) 0.079(5) Uani 1 1 d . U . . .
H17 H -0.3826 -0.4926 -0.1798 0.095 Uiso 1 1 calc R . . . .
C18 C -0.2789(11) -0.4984(19) -0.1020(13) 0.086(6) Uani 1 1 d . U . . .
H18 H -0.2567 -0.4234 -0.1093 0.103 Uiso 1 1 calc R . . . .
C19 C -0.2477(9) -0.5909(14) -0.0550(13) 0.064(5) Uani 1 1 d . . . . .
C20 C -0.1779(8) -0.5941(13) -0.0025(11) 0.053(4) Uani 1 1 d . . . . .
C21 C -0.1252(9) -0.6830(14) -0.0015(11) 0.051(4) Uani 1 1 d . . . . .
C25 C -0.1425(8) -0.2513(8) 0.1275(10) 0.083(6) Uani 1 1 d . U . . .
H25 H -0.1368 -0.1767 0.1551 0.099 Uiso 1 1 calc R . . . .
C26 C -0.0946(7) -0.2844(10) 0.0542(10) 0.093(7) Uani 1 1 d G . . . .
H26 H -0.0568 -0.2321 0.0326 0.112 Uiso 1 1 calc R . . . .
C27 C -0.1032(6) -0.3959(10) 0.0130(8) 0.087(6) Uani 1 1 d G . . . .
H27 H -0.0711 -0.4181 -0.0361 0.105 Uiso 1 1 calc R . . . .
C22 C -0.1597(6) -0.4742(7) 0.0452(8) 0.049(4) Uani 1 1 d G . . . .
C23 C -0.2076(6) -0.4411(9) 0.1186(8) 0.062(4) Uani 1 1 d G . . . .
H23 H -0.2454 -0.4934 0.1401 0.074 Uiso 1 1 calc R . . . .
C24 C -0.1990(7) -0.3296(10) 0.1597(8) 0.082(6) Uani 1 1 d G . . . .
H24 H -0.2311 -0.3074 0.2088 0.098 Uiso 1 1 calc R . . . .
C28 C -0.0518(9) -0.6720(12) 0.0565(13) 0.051(4) Uani 1 1 d . . . . .
C29 C 0.0186(11) -0.6600(15) 0.0155(15) 0.073(5) Uani 1 1 d . U . . .
H29 H 0.0233 -0.6622 -0.0489 0.087 Uiso 1 1 calc R . . . .
C30 C 0.0834(11) -0.6444(16) 0.0712(15) 0.077(5) Uani 1 1 d . U . . .
H30 H 0.1319 -0.6373 0.0433 0.093 Uiso 1 1 calc R . . . .
C31 C 0.0783(11) -0.6390(16) 0.1656(13) 0.069(5) Uani 1 1 d . . . . .
H31 H 0.1222 -0.6261 0.2019 0.082 Uiso 1 1 calc R . . . .
C32 C 0.0073(9) -0.6530(14) 0.2054(15) 0.062(5) Uani 1 1 d . . . . .
H32 H 0.0032 -0.6517 0.2699 0.075 Uiso 1 1 calc R . . . .
C33 C -0.0570(9) -0.6685(12) 0.1540(12) 0.049(4) Uani 1 1 d . . . . .
H33 H -0.1050 -0.6770 0.1829 0.059 Uiso 1 1 calc R . . . .


_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
Rh1 Cl1 2.412(5) . ?
Rh1 N1 2.128(14) . ?
Rh1 C3 2.154(13) . ?
Rh1 C4 2.160(13) . ?
Rh1 C5 2.227(15) . ?
Rh1 C1 2.262(15) . ?
Rh1 C2 2.218(14) . ?
Rh1 C21 2.073(16) . ?
N1 C11 1.34(2) . ?
N1 C12 1.34(2) . ?
N2 C11 1.43(2) . ?
N2 C16 1.366(19) . ?
N2 C19 1.37(2) . ?
C3 C4 1.4200 . ?
C3 C2 1.4200 . ?
C3 C8 1.47(2) . ?
C4 C5 1.4200 . ?
C4 C9 1.46(3) . ?
C5 C1 1.4200 . ?
C5 C10 1.42(3) . ?
C1 C2 1.4200 . ?
C1 C6 1.51(3) . ?
C2 C7 1.44(3) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C15 1.40(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.40(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.29(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.34(3) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.32(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.43(2) . ?
C18 H18 0.9300 . ?
C18 C19 1.35(2) . ?
C19 C20 1.42(2) . ?
C20 C21 1.35(2) . ?
C20 C22 1.541(17) . ?
C21 C28 1.52(2) . ?
C25 H25 0.9300 . ?
C25 C26 1.3900 . ?
C25 C24 1.3900 . ?
C26 H26 0.9300 . ?
C26 C27 1.3900 . ?
C27 H27 0.9300 . ?
C27 C22 1.3900 . ?
C22 C23 1.3900 . ?
C23 H23 0.9300 . ?
C23 C24 1.3900 . ?
C24 H24 0.9300 . ?
C28 C29 1.35(2) . ?
C28 C33 1.40(2) . ?
C29 H29 0.9300 . ?
C29 C30 1.39(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.36(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.36(2) . ?
C32 H32 0.9300 . ?
C32 C33 1.34(2) . ?
C33 H33 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Rh1 Cl1 88.8(4) . . ?
N1 Rh1 C3 138.1(5) . . ?
N1 Rh1 C4 102.2(5) . . ?
N1 Rh1 C5 94.4(5) . . ?
N1 Rh1 C1 120.3(5) . . ?
N1 Rh1 C2 156.0(5) . . ?
C3 Rh1 Cl1 132.7(4) . . ?
C3 Rh1 C4 38.4(2) . . ?
C3 Rh1 C5 63.2(3) . . ?
C3 Rh1 C1 62.6(3) . . ?
C3 Rh1 C2 37.9(2) . . ?
C4 Rh1 Cl1 154.3(3) . . ?
C4 Rh1 C5 37.7(2) . . ?
C4 Rh1 C1 62.6(3) . . ?
C4 Rh1 C2 63.3(3) . . ?
C5 Rh1 Cl1 119.2(4) . . ?
C5 Rh1 C1 36.9(2) . . ?
C1 Rh1 Cl1 91.8(3) . . ?
C2 Rh1 Cl1 97.8(3) . . ?
C2 Rh1 C5 62.2(3) . . ?
C2 Rh1 C1 36.9(2) . . ?
C21 Rh1 Cl1 89.0(5) . . ?
C21 Rh1 N1 89.1(5) . . ?
C21 Rh1 C3 96.0(5) . . ?
C21 Rh1 C4 114.1(6) . . ?
C21 Rh1 C5 151.6(6) . . ?
C21 Rh1 C1 150.6(6) . . ?
C21 Rh1 C2 113.9(6) . . ?
C11 N1 Rh1 126.9(11) . . ?
C11 N1 C12 114.2(15) . . ?
C12 N1 Rh1 117.1(13) . . ?
C16 N2 C11 113.5(13) . . ?
C19 N2 C11 132.3(15) . . ?
C19 N2 C16 113.3(15) . . ?
C4 C3 Rh1 71.0(6) . . ?
C4 C3 C2 108.0 . . ?
C4 C3 C8 124.8(14) . . ?
C2 C3 Rh1 73.5(6) . . ?
C2 C3 C8 126.6(14) . . ?
C8 C3 Rh1 128.2(13) . . ?
C3 C4 Rh1 70.6(6) . . ?
C3 C4 C5 108.0 . . ?
C3 C4 C9 126.2(15) . . ?
C5 C4 Rh1 73.7(6) . . ?
C5 C4 C9 124.8(15) . . ?
C9 C4 Rh1 130.6(14) . . ?
C4 C5 Rh1 68.6(5) . . ?
C1 C5 Rh1 72.9(5) . . ?
C1 C5 C4 108.0 . . ?
C10 C5 Rh1 125.9(19) . . ?
C10 C5 C4 129.1(18) . . ?
C10 C5 C1 122.8(18) . . ?
C5 C1 Rh1 70.2(5) . . ?
C5 C1 C6 134.7(16) . . ?
C2 C1 Rh1 69.8(6) . . ?
C2 C1 C5 108.0 . . ?
C2 C1 C6 117.3(16) . . ?
C6 C1 Rh1 127.0(16) . . ?
C3 C2 Rh1 68.6(5) . . ?
C3 C2 C7 124.3(16) . . ?
C1 C2 Rh1 73.2(6) . . ?
C1 C2 C3 108.0 . . ?
C1 C2 C7 127.6(16) . . ?
C7 C2 Rh1 124.8(16) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 N2 119.2(14) . . ?
N1 C11 C15 123.6(18) . . ?
C15 C11 N2 117.2(17) . . ?
N1 C12 H12 117.8 . . ?
N1 C12 C13 124(2) . . ?
C13 C12 H12 117.8 . . ?
C12 C13 H13 121.6 . . ?
C14 C13 C12 117(2) . . ?
C14 C13 H13 121.6 . . ?
C13 C14 H14 118.1 . . ?
C13 C14 C15 124(2) . . ?
C15 C14 H14 118.1 . . ?
C11 C15 H15 121.8 . . ?
C14 C15 C11 116(2) . . ?
C14 C15 H15 121.8 . . ?
N2 C16 H16 127.6 . . ?
C17 C16 N2 104.8(15) . . ?
C17 C16 H16 127.6 . . ?
C16 C17 H17 125.5 . . ?
C16 C17 C18 109.0(18) . . ?
C18 C17 H17 125.5 . . ?
C17 C18 H18 126.0 . . ?
C19 C18 C17 108.0(18) . . ?
C19 C18 H18 126.0 . . ?
N2 C19 C20 126.7(16) . . ?
C18 C19 N2 104.2(15) . . ?
C18 C19 C20 128.6(17) . . ?
C19 C20 C22 112.8(12) . . ?
C21 C20 C19 126.5(15) . . ?
C21 C20 C22 120.2(13) . . ?
C20 C21 Rh1 122.6(12) . . ?
C20 C21 C28 120.4(14) . . ?
C28 C21 Rh1 116.9(10) . . ?
C26 C25 H25 120.0 . . ?
C26 C25 C24 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 120.0 . . ?
C22 C27 C26 120.0 . . ?
C22 C27 H27 120.0 . . ?
C27 C22 C20 123.0(9) . . ?
C27 C22 C23 120.0 . . ?
C23 C22 C20 116.7(9) . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.0 . . ?
C24 C23 H23 120.0 . . ?
C25 C24 H24 120.0 . . ?
C23 C24 C25 120.0 . . ?
C23 C24 H24 120.0 . . ?
C29 C28 C21 121.0(17) . . ?
C29 C28 C33 119.3(17) . . ?
C33 C28 C21 119.7(14) . . ?
C28 C29 H29 120.6 . . ?
C28 C29 C30 118.9(19) . . ?
C30 C29 H29 120.6 . . ?
C29 C30 H30 119.0 . . ?
C31 C30 C29 122.0(19) . . ?
C31 C30 H30 119.0 . . ?
C30 C31 H31 120.9 . . ?
C32 C31 C30 118.2(18) . . ?
C32 C31 H31 120.9 . . ?
C31 C32 H32 119.1 . . ?
C33 C32 C31 121.8(19) . . ?
C33 C32 H32 119.1 . . ?
C28 C33 H33 120.0 . . ?
C32 C33 C28 119.9(16) . . ?
C32 C33 H33 120.0 . . ?

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
Rh1 N1 C11 N2 -8(2) . . . . ?
Rh1 N1 C11 C15 173.9(14) . . . . ?
Rh1 N1 C12 C13 -173.9(17) . . . . ?
Rh1 C3 C4 C5 -64.7(6) . . . . ?
Rh1 C3 C4 C9 126.6(18) . . . . ?
Rh1 C3 C2 C1 63.1(6) . . . . ?
Rh1 C3 C2 C7 -118(2) . . . . ?
Rh1 C4 C5 C1 -62.6(5) . . . . ?
Rh1 C4 C5 C10 120(3) . . . . ?
Rh1 C5 C1 C2 -59.9(5) . . . . ?
Rh1 C5 C1 C6 123(2) . . . . ?
Rh1 C1 C2 C3 -60.1(5) . . . . ?
Rh1 C1 C2 C7 121(2) . . . . ?
Rh1 C21 C28 C29 71.5(17) . . . . ?
Rh1 C21 C28 C33 -111.5(13) . . . . ?
N1 C11 C15 C14 -8(3) . . . . ?
N1 C12 C13 C14 5(3) . . . . ?
N2 C11 C15 C14 174.0(19) . . . . ?
N2 C16 C17 C18 -8(2) . . . . ?
N2 C19 C20 C21 51(3) . . . . ?
N2 C19 C20 C22 -138.0(16) . . . . ?
C3 C4 C5 Rh1 62.6(5) . . . . ?
C3 C4 C5 C1 0.0 . . . . ?
C3 C4 C5 C10 -178(3) . . . . ?
C4 C3 C2 Rh1 -63.1(6) . . . . ?
C4 C3 C2 C1 0.0 . . . . ?
C4 C3 C2 C7 179(2) . . . . ?
C4 C5 C1 Rh1 59.9(5) . . . . ?
C4 C5 C1 C2 0.0 . . . . ?
C4 C5 C1 C6 -177(3) . . . . ?
C5 C1 C2 Rh1 60.1(5) . . . . ?
C5 C1 C2 C3 0.0 . . . . ?
C5 C1 C2 C7 -179(2) . . . . ?
C2 C3 C4 Rh1 64.7(6) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C2 C3 C4 C9 -168.7(19) . . . . ?
C6 C1 C2 Rh1 -122.2(19) . . . . ?
C6 C1 C2 C3 178(2) . . . . ?
C6 C1 C2 C7 -1(3) . . . . ?
C8 C3 C4 Rh1 -123.9(17) . . . . ?
C8 C3 C4 C5 171.4(19) . . . . ?
C8 C3 C4 C9 3(2) . . . . ?
C8 C3 C2 Rh1 125.8(17) . . . . ?
C8 C3 C2 C1 -171.2(19) . . . . ?
C8 C3 C2 C7 7(3) . . . . ?
C9 C4 C5 Rh1 -128.5(17) . . . . ?
C9 C4 C5 C1 168.9(19) . . . . ?
C9 C4 C5 C10 -9(3) . . . . ?
C10 C5 C1 Rh1 -122(2) . . . . ?
C10 C5 C1 C2 178(2) . . . . ?
C10 C5 C1 C6 1(3) . . . . ?
C11 N1 C12 C13 -8(3) . . . . ?
C11 N2 C16 C17 176.4(16) . . . . ?
C11 N2 C19 C18 -169.2(18) . . . . ?
C11 N2 C19 C20 3(3) . . . . ?
C12 N1 C11 N2 -172.7(16) . . . . ?
C12 N1 C11 C15 9(2) . . . . ?
C12 C13 C14 C15 -3(4) . . . . ?
C13 C14 C15 C11 5(4) . . . . ?
C16 N2 C11 N1 146.4(16) . . . . ?
C16 N2 C11 C15 -36(2) . . . . ?
C16 N2 C19 C18 -1(2) . . . . ?
C16 N2 C19 C20 171.3(16) . . . . ?
C16 C17 C18 C19 8(2) . . . . ?
C17 C18 C19 N2 -4(2) . . . . ?
C17 C18 C19 C20 -176.1(18) . . . . ?
C18 C19 C20 C21 -138(2) . . . . ?
C18 C19 C20 C22 33(3) . . . . ?
C19 N2 C11 N1 -46(3) . . . . ?
C19 N2 C11 C15 132(2) . . . . ?
C19 N2 C16 C17 6(2) . . . . ?
C19 C20 C21 Rh1 -4(2) . . . . ?
C19 C20 C21 C28 178.2(16) . . . . ?
C19 C20 C22 C27 -104.1(14) . . . . ?
C19 C20 C22 C23 70.1(15) . . . . ?
C20 C21 C28 C29 -111.0(18) . . . . ?
C20 C21 C28 C33 66(2) . . . . ?
C20 C22 C23 C24 -174.4(11) . . . . ?
C21 C20 C22 C27 67.6(17) . . . . ?
C21 C20 C22 C23 -118.1(14) . . . . ?
C21 C28 C29 C30 176.9(15) . . . . ?
C21 C28 C33 C32 -176.8(14) . . . . ?
C25 C26 C27 C22 0.0 . . . . ?
C26 C25 C24 C23 0.0 . . . . ?
C26 C27 C22 C20 174.1(11) . . . . ?
C26 C27 C22 C23 0.0 . . . . ?
C27 C22 C23 C24 0.0 . . . . ?
C22 C20 C21 Rh1 -174.9(10) . . . . ?
C22 C20 C21 C28 8(2) . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C24 C25 C26 C27 0.0 . . . . ?
C28 C29 C30 C31 -1(3) . . . . ?
C29 C28 C33 C32 0(2) . . . . ?
C29 C30 C31 C32 2(3) . . . . ?
C30 C31 C32 C33 -2(3) . . . . ?
C31 C32 C33 C28 1(2) . . . . ?
C33 C28 C29 C30 0(2) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2019-05-13
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
;
_oxdiff_exptl_absorpt_empirical_full_max 1.540
_oxdiff_exptl_absorpt_empirical_full_min 0.557

####################################################################### 
# 
# 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_a180925b_sq
_database_code_depnum_ccdc_archive 'CCDC 1903516'
_audit_update_record             
;
2019-03-15 deposited with the CCDC.	2020-03-25 downloaded from the CCDC.
;
_audit_creation_date             2018-09-28
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H21 Br4 N3'
_chemical_formula_sum            'C36 H21 Br4 N3'
_chemical_formula_weight         815.20
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   16.89621(19)
_cell_length_b                   26.8711(3)
_cell_length_c                   25.9578(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.2322(10)
_cell_angle_gamma                90
_cell_volume                     11597.9(2)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    20026
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.7660
_cell_measurement_theta_min      2.3440
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.274
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.28921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4776
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            44595
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.075
_diffrn_reflns_theta_max         67.075
_diffrn_reflns_theta_min         2.386
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2740
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00 -36.00   1.00    5.22    --  -41.49  38.00 -30.00   30
  2  ω    -56.00  32.00   1.00    5.22    --  -41.49  77.00  30.00   88
  3  ω    -59.00  33.00   1.00    5.22    --  -41.49  38.00-180.00   92
  4  ω     45.00  76.00   1.00    5.22    --   41.49 -99.00 -30.00   31
  5  ω    107.00 171.00   1.00   20.89    --  107.08  45.00  60.00   64
  6  ω    101.00 140.00   1.00   20.89    --  107.08  45.00 120.00   39
  7  ω     96.00 136.00   1.00   20.89    --  107.08 -61.00-180.00   40
  8  ω     95.00 178.00   1.00   20.89    --  107.08 125.00  90.00   83
  9  ω     37.00 113.00   1.00   20.89    --  107.08 -45.00 -60.00   76
 10  ω     38.00 109.00   1.00   20.89    --  107.08-125.00 -60.00   71
 11  ω     68.00 105.00   1.00   20.89    --  107.08 -61.00 -30.00   37
 12  ω     45.00  74.00   1.00   20.89    --  107.08 -61.00-180.00   29
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0862398000
_diffrn_orient_matrix_UB_12      -0.0150689000
_diffrn_orient_matrix_UB_13      -0.0249880000
_diffrn_orient_matrix_UB_21      -0.0187514000
_diffrn_orient_matrix_UB_22      -0.0117428000
_diffrn_orient_matrix_UB_23      0.0546779000
_diffrn_orient_matrix_UB_31      -0.0281556000
_diffrn_orient_matrix_UB_32      0.0540537000
_diffrn_orient_matrix_UB_33      0.0049016000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16519
_reflns_number_total             20695
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.107
_refine_diff_density_min         -1.649
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1162
_refine_ls_number_reflns         20695
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0569
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0735P)²+35.5163P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1463
_refine_ls_wR_factor_ref         0.1564
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C9(H9), C10(H10), C12(H12), C13(H13), C15(H15), C16(H16), C18(H18),
 C19(H19), C21(H21), C22(H22), C24(H24), C25(H25), C27(H27), C28(H28), C30(H30),
  C31(H31), C34(H34), C35(H35), C36(H36), C37(H37), C44(H44), C46(H46),
 C47(H47), C49(H49), C50(H50), C52(H52), C53(H53), C55(H55), C56(H56), C58(H58),
  C59(H59), C61(H61), C62(H62), C64(H64), C65(H65), C67(H67), C68(H68),
 C71(H71), C72(H72), C73(H73), C74(H74), C81(H81), C83(H83), C84(H84), C86(H86),
  C87(H87), C89(H89), C90(H90), C92(H92), C93(H93), C95(H95), C96(H96),
 C98(H98), C99(H99), C101(H101), C102(H102), C104(H104), C105(H105), C108(H108),
  C109(H109), C110(H110), C111(H111)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 1.07831(6) 0.85748(4) 1.02658(3) 0.0853(3) Uani 1 1 d . . . . .
Br2 Br 0.61786(4) 0.83619(3) 1.02325(2) 0.05257(16) Uani 1 1 d . . . . .
Br3 Br 0.33552(3) 0.82085(2) 0.77817(2) 0.04168(13) Uani 1 1 d . . . . .
Br4 Br 0.50920(5) 0.82261(5) 0.50530(3) 0.0904(3) Uani 1 1 d . . . . .
N1 N 0.9401(2) 0.83852(16) 0.76178(17) 0.0360(9) Uani 1 1 d . . . . .
N2 N 0.9385(3) 0.83906(18) 0.70874(18) 0.0412(10) Uani 1 1 d . . . . .
N3 N 1.0285(3) 0.79629(18) 0.8301(2) 0.0473(11) Uani 1 1 d . . . . .
C1 C 0.8628(3) 0.83652(18) 0.77315(19) 0.0300(10) Uani 1 1 d . . . . .
C2 C 0.8107(3) 0.83474(18) 0.72511(19) 0.0312(10) Uani 1 1 d . . . . .
C3 C 0.7268(3) 0.83314(18) 0.72174(19) 0.0312(10) Uani 1 1 d . . . . .
C4 C 0.6978(3) 0.83253(17) 0.76894(19) 0.0301(10) Uani 1 1 d . . . . .
C5 C 0.7514(3) 0.83460(17) 0.81779(18) 0.0275(9) Uani 1 1 d . . . . .
C6 C 0.8352(3) 0.83723(17) 0.82140(19) 0.0278(9) Uani 1 1 d . . . . .
C7 C 0.8624(3) 0.8370(2) 0.6868(2) 0.0405(12) Uani 1 1 d . . . . .
H7 H 0.8441 0.8369 0.6508 0.049 Uiso 1 1 calc R . . . .
C8 C 0.8907(3) 0.84240(18) 0.87234(19) 0.0303(10) Uani 1 1 d . . . . .
C9 C 0.8959(3) 0.80638(19) 0.9112(2) 0.0344(11) Uani 1 1 d . . . . .
H9 H 0.8621 0.7788 0.9061 0.041 Uiso 1 1 calc R . . . .
C10 C 0.9509(3) 0.8111(2) 0.9574(2) 0.0426(12) Uani 1 1 d . . . . .
H10 H 0.9543 0.7869 0.9833 0.051 Uiso 1 1 calc R . . . .
C11 C 1.0004(3) 0.8524(2) 0.9645(2) 0.0452(13) Uani 1 1 d . . . . .
C12 C 0.9958(3) 0.8887(2) 0.9271(2) 0.0416(12) Uani 1 1 d . . . . .
H12 H 1.0293 0.9164 0.9325 0.050 Uiso 1 1 calc R . . . .
C13 C 0.9403(3) 0.88357(18) 0.8810(2) 0.0324(10) Uani 1 1 d . . . . .
H13 H 0.9364 0.9083 0.8556 0.039 Uiso 1 1 calc R . . . .
C14 C 0.7175(3) 0.83435(18) 0.86716(18) 0.0280(9) Uani 1 1 d . . . . .
C15 C 0.7209(3) 0.87721(19) 0.8974(2) 0.0374(11) Uani 1 1 d . . . . .
H15 H 0.7435 0.9060 0.8863 0.045 Uiso 1 1 calc R . . . .
C16 C 0.6913(3) 0.8778(2) 0.9434(2) 0.0427(13) Uani 1 1 d . . . . .
H16 H 0.6945 0.9065 0.9636 0.051 Uiso 1 1 calc R . . . .
C17 C 0.6569(3) 0.8355(2) 0.95909(18) 0.0351(11) Uani 1 1 d . . . . .
C18 C 0.6513(3) 0.7925(2) 0.92965(19) 0.0364(11) Uani 1 1 d . . . . .
H18 H 0.6279 0.7641 0.9408 0.044 Uiso 1 1 calc R . . . .
C19 C 0.6810(3) 0.79218(19) 0.88356(19) 0.0331(10) Uani 1 1 d . . . . .
H19 H 0.6766 0.7635 0.8632 0.040 Uiso 1 1 calc R . . . .
C20 C 0.6093(3) 0.82978(18) 0.76863(17) 0.0289(10) Uani 1 1 d . . . . .
C21 C 0.5666(3) 0.78588(19) 0.7575(2) 0.0364(11) Uani 1 1 d . . . . .
H21 H 0.5928 0.7579 0.7478 0.044 Uiso 1 1 calc R . . . .
C22 C 0.4853(3) 0.78278(19) 0.7605(2) 0.0376(11) Uani 1 1 d . . . . .
H22 H 0.4576 0.7529 0.7539 0.045 Uiso 1 1 calc R . . . .
C23 C 0.4467(3) 0.82468(19) 0.77340(18) 0.0318(10) Uani 1 1 d . . . . .
C24 C 0.4862(3) 0.8695(2) 0.7822(2) 0.0380(11) Uani 1 1 d . . . . .
H24 H 0.4586 0.8979 0.7891 0.046 Uiso 1 1 calc R . . . .
C25 C 0.5674(3) 0.87162(19) 0.7808(2) 0.0357(11) Uani 1 1 d . . . . .
H25 H 0.5946 0.9016 0.7880 0.043 Uiso 1 1 calc R . . . .
C26 C 0.6743(3) 0.8316(2) 0.66950(19) 0.0347(11) Uani 1 1 d . . . . .
C27 C 0.6836(3) 0.7940(2) 0.6347(2) 0.0440(13) Uani 1 1 d . . . . .
H27 H 0.7230 0.7700 0.6444 0.053 Uiso 1 1 calc R . . . .
C28 C 0.6353(4) 0.7912(3) 0.5853(2) 0.0546(16) Uani 1 1 d . . . . .
H28 H 0.6421 0.7658 0.5622 0.066 Uiso 1 1 calc R . . . .
C29 C 0.5774(3) 0.8269(3) 0.5718(2) 0.0561(18) Uani 1 1 d . . . . .
C30 C 0.5682(4) 0.8653(3) 0.6049(2) 0.0633(19) Uani 1 1 d . . . . .
H30 H 0.5301 0.8899 0.5944 0.076 Uiso 1 1 calc R . . . .
C31 C 0.6159(4) 0.8675(2) 0.6542(2) 0.0487(14) Uani 1 1 d . . . . .
H31 H 0.6087 0.8930 0.6771 0.058 Uiso 1 1 calc R . . . .
C32 C 1.0166(3) 0.83514(19) 0.7950(2) 0.0359(11) Uani 1 1 d . . . . .
C34 C 1.1032(4) 0.7944(2) 0.8617(3) 0.0492(14) Uani 1 1 d . . . . .
H34 H 1.1149 0.7694 0.8866 0.059 Uiso 1 1 calc R . . . .
C35 C 1.1614(4) 0.8303(3) 0.8563(3) 0.068(2) Uani 1 1 d . . . . .
H35 H 1.2114 0.8295 0.8781 0.081 Uiso 1 1 calc R . . . .
C36 C 1.1443(4) 0.8671(3) 0.8184(3) 0.0650(19) Uani 1 1 d . . . . .
H36 H 1.1836 0.8902 0.8141 0.078 Uiso 1 1 calc R . . . .
C37 C 1.0705(3) 0.8694(2) 0.7876(2) 0.0431(13) Uani 1 1 d . . . . .
H37 H 1.0581 0.8940 0.7622 0.052 Uiso 1 1 calc R . . . .
Br5 Br 0.80005(4) 0.66455(2) 0.61698(2) 0.04605(15) Uani 1 1 d . . . . .
Br6 Br 1.26815(3) 0.64484(2) 0.61940(2) 0.04273(14) Uani 1 1 d . . . . .
Br7 Br 1.54951(4) 0.65259(4) 0.86477(3) 0.0737(3) Uani 1 1 d . . . . .
Br8 Br 1.38164(5) 0.69155(4) 1.13418(3) 0.0726(2) Uani 1 1 d . . . . .
N4 N 0.9469(2) 0.67396(16) 0.88293(16) 0.0323(9) Uani 1 1 d . . . . .
N5 N 0.9510(3) 0.67688(18) 0.93617(17) 0.0396(10) Uani 1 1 d . . . . .
N6 N 0.8541(3) 0.70986(17) 0.81288(19) 0.0442(11) Uani 1 1 d . . . . .
C38 C 1.0224(3) 0.67042(17) 0.87014(18) 0.0266(9) Uani 1 1 d . . . . .
C39 C 1.0765(3) 0.67252(18) 0.91763(18) 0.0296(10) Uani 1 1 d . . . . .
C40 C 1.1604(3) 0.67001(18) 0.91951(18) 0.0297(10) Uani 1 1 d . . . . .
C41 C 1.1873(3) 0.66473(17) 0.87206(18) 0.0271(9) Uani 1 1 d . . . . .
C42 C 1.1317(3) 0.66310(16) 0.82363(17) 0.0243(9) Uani 1 1 d . . . . .
C43 C 1.0487(3) 0.66557(16) 0.82159(18) 0.0261(9) Uani 1 1 d . . . . .
C44 C 1.0277(3) 0.6761(2) 0.95675(19) 0.0372(11) Uani 1 1 d . . . . .
H44 H 1.0476 0.6776 0.9925 0.045 Uiso 1 1 calc R . . . .
C45 C 0.9912(3) 0.66410(18) 0.77073(18) 0.0274(9) Uani 1 1 d . . . . .
C46 C 0.9384(3) 0.62437(17) 0.75915(19) 0.0286(9) Uani 1 1 d . . . . .
H46 H 0.9408 0.5979 0.7825 0.034 Uiso 1 1 calc R . . . .
C47 C 0.8817(3) 0.62366(18) 0.71282(19) 0.0315(10) Uani 1 1 d . . . . .
H47 H 0.8466 0.5970 0.7049 0.038 Uiso 1 1 calc R . . . .
C48 C 0.8792(3) 0.66368(19) 0.67903(19) 0.0323(10) Uani 1 1 d . . . . .
C49 C 0.9320(3) 0.7030(2) 0.6890(2) 0.0372(11) Uani 1 1 d . . . . .
H49 H 0.9302 0.7290 0.6652 0.045 Uiso 1 1 calc R . . . .
C50 C 0.9880(3) 0.70307(19) 0.73510(19) 0.0325(10) Uani 1 1 d . . . . .
H50 H 1.0238 0.7295 0.7423 0.039 Uiso 1 1 calc R . . . .
C51 C 1.1643(3) 0.65922(17) 0.77387(18) 0.0267(9) Uani 1 1 d . . . . .
C52 C 1.2126(3) 0.69642(19) 0.75886(18) 0.0309(10) Uani 1 1 d . . . . .
H52 H 1.2244 0.7245 0.7797 0.037 Uiso 1 1 calc R . . . .
C53 C 1.2437(3) 0.69205(19) 0.71296(19) 0.0324(10) Uani 1 1 d . . . . .
H53 H 1.2766 0.7169 0.7033 0.039 Uiso 1 1 calc R . . . .
C54 C 1.2254(3) 0.65083(19) 0.68192(18) 0.0328(10) Uani 1 1 d . . . . .
C55 C 1.1757(3) 0.61365(19) 0.69513(19) 0.0335(10) Uani 1 1 d . . . . .
H55 H 1.1626 0.5863 0.6734 0.040 Uiso 1 1 calc R . . . .
C56 C 1.1458(3) 0.61804(18) 0.74129(19) 0.0314(10) Uani 1 1 d . . . . .
H56 H 1.1129 0.5931 0.7507 0.038 Uiso 1 1 calc R . . . .
C57 C 1.2757(3) 0.66127(19) 0.87187(17) 0.0289(10) Uani 1 1 d . . . . .
C58 C 1.3092(3) 0.6172(2) 0.8583(2) 0.0421(12) Uani 1 1 d . . . . .
H58 H 1.2767 0.5894 0.8501 0.050 Uiso 1 1 calc R . . . .
C59 C 1.3914(4) 0.6141(3) 0.8567(3) 0.0541(16) Uani 1 1 d . . . . .
H59 H 1.4137 0.5842 0.8481 0.065 Uiso 1 1 calc R . . . .
C60 C 1.4385(3) 0.6555(3) 0.8679(2) 0.0454(14) Uani 1 1 d . . . . .
C61 C 1.4061(3) 0.6993(2) 0.8807(2) 0.0464(14) Uani 1 1 d . . . . .
H61 H 1.4384 0.7273 0.8879 0.056 Uiso 1 1 calc R . . . .
C62 C 1.3255(3) 0.7019(2) 0.8829(2) 0.0383(12) Uani 1 1 d . . . . .
H62 H 1.3041 0.7318 0.8921 0.046 Uiso 1 1 calc R . . . .
C63 C 1.2143(3) 0.67371(19) 0.97121(19) 0.0318(10) Uani 1 1 d . . . . .
C64 C 1.2669(3) 0.6363(2) 0.9914(2) 0.0423(12) Uani 1 1 d . . . . .
H64 H 1.2692 0.6073 0.9721 0.051 Uiso 1 1 calc R . . . .
C65 C 1.3167(4) 0.6412(2) 1.0401(2) 0.0490(14) Uani 1 1 d . . . . .
H65 H 1.3519 0.6158 1.0534 0.059 Uiso 1 1 calc R . . . .
C66 C 1.3127(4) 0.6839(3) 1.0682(2) 0.0493(14) Uani 1 1 d . . . . .
C67 C 1.2592(4) 0.7216(3) 1.0499(2) 0.0616(18) Uani 1 1 d . . . . .
H67 H 1.2561 0.7501 1.0699 0.074 Uiso 1 1 calc R . . . .
C68 C 1.2108(4) 0.7163(3) 1.0018(2) 0.0537(16) Uani 1 1 d . . . . .
H68 H 1.1749 0.7415 0.9893 0.064 Uiso 1 1 calc R . . . .
C69 C 0.8686(3) 0.67511(18) 0.8511(2) 0.0314(10) Uani 1 1 d . . . . .
C71 C 0.7793(4) 0.7082(2) 0.7820(2) 0.0518(16) Uani 1 1 d . . . . .
H71 H 0.7663 0.7307 0.7546 0.062 Uiso 1 1 calc R . . . .
C72 C 0.7230(3) 0.6733(2) 0.7912(3) 0.0588(19) Uani 1 1 d . . . . .
H72 H 0.6730 0.6715 0.7694 0.071 Uiso 1 1 calc R . . . .
C73 C 0.7419(3) 0.6418(2) 0.8324(3) 0.0539(17) Uani 1 1 d . . . . .
H73 H 0.7030 0.6197 0.8397 0.065 Uiso 1 1 calc R . . . .
C74 C 0.8153(3) 0.64143(19) 0.8630(2) 0.0364(11) Uani 1 1 d . . . . .
H74 H 0.8284 0.6193 0.8908 0.044 Uiso 1 1 calc R . . . .
Br9 Br 0.92734(6) 0.44749(4) 0.99215(3) 0.0803(3) Uani 1 1 d . . . . .
Br10 Br 0.51445(4) 0.48540(3) 0.85049(3) 0.0635(2) Uani 1 1 d . . . . .
Br11 Br 0.42671(5) 0.50232(5) 0.55162(4) 0.0908(3) Uani 1 1 d . . . . .
Br12 Br 0.82206(4) 0.49748(2) 0.40428(2) 0.04474(14) Uani 1 1 d . . . . .
N7 N 1.0181(2) 0.49634(15) 0.74103(16) 0.0334(9) Uani 1 1 d . . . . .
N8 N 1.0547(3) 0.49962(16) 0.69814(17) 0.0371(9) Uani 1 1 d . . . . .
N9 N 1.0490(3) 0.53263(16) 0.82355(17) 0.0373(9) Uani 1 1 d . . . . .
C75 C 0.9355(3) 0.49706(17) 0.72663(19) 0.0306(10) Uani 1 1 d . . . . .
C76 C 0.9198(3) 0.50147(18) 0.67189(19) 0.0318(10) Uani 1 1 d . . . . .
C77 C 0.8402(3) 0.50131(18) 0.64314(19) 0.0322(10) Uani 1 1 d . . . . .
C78 C 0.7776(3) 0.49825(17) 0.67127(19) 0.0319(10) Uani 1 1 d . . . . .
C79 C 0.7950(3) 0.49354(18) 0.72714(19) 0.0310(10) Uani 1 1 d . . . . .
C80 C 0.8727(3) 0.49158(17) 0.75612(19) 0.0317(10) Uani 1 1 d . . . . .
C81 C 0.9966(3) 0.50310(19) 0.6573(2) 0.0358(11) Uani 1 1 d . . . . .
H81 H 1.0049 0.5063 0.6230 0.043 Uiso 1 1 calc R . . . .
C82 C 0.8294(3) 0.50243(18) 0.58523(19) 0.0319(10) Uani 1 1 d . . . . .
C83 C 0.7897(3) 0.46417(19) 0.5546(2) 0.0355(11) Uani 1 1 d . . . . .
H83 H 0.7656 0.4388 0.5707 0.043 Uiso 1 1 calc R . . . .
C84 C 0.7855(3) 0.4632(2) 0.5011(2) 0.0380(11) Uani 1 1 d . . . . .
H84 H 0.7580 0.4378 0.4811 0.046 Uiso 1 1 calc R . . . .
C85 C 0.8226(3) 0.5004(2) 0.47736(19) 0.0361(11) Uani 1 1 d . . . . .
C86 C 0.8622(3) 0.5395(2) 0.5063(2) 0.0390(12) Uani 1 1 d . . . . .
H86 H 0.8858 0.5649 0.4898 0.047 Uiso 1 1 calc R . . . .
C87 C 0.8658(3) 0.5399(2) 0.5598(2) 0.0390(12) Uani 1 1 d . . . . .
H87 H 0.8929 0.5656 0.5794 0.047 Uiso 1 1 calc R . . . .
C88 C 0.6923(3) 0.49886(19) 0.64278(19) 0.0327(10) Uani 1 1 d . . . . .
C89 C 0.6416(3) 0.4587(2) 0.6442(2) 0.0407(12) Uani 1 1 d . . . . .
H89 H 0.6608 0.4308 0.6637 0.049 Uiso 1 1 calc R . . . .
C90 C 0.5628(3) 0.4588(2) 0.6173(2) 0.0495(14) Uani 1 1 d . . . . .
H90 H 0.5296 0.4314 0.6186 0.059 Uiso 1 1 calc R . . . .
C91 C 0.5348(4) 0.5005(3) 0.5886(2) 0.0536(16) Uani 1 1 d . . . . .
C92 C 0.5831(4) 0.5413(3) 0.5862(2) 0.0524(15) Uani 1 1 d . . . . .
H92 H 0.5633 0.5693 0.5671 0.063 Uiso 1 1 calc R . . . .
C93 C 0.6626(3) 0.5400(2) 0.6132(2) 0.0446(13) Uani 1 1 d . . . . .
H93 H 0.6960 0.5672 0.6112 0.054 Uiso 1 1 calc R . . . .
C94 C 0.7257(3) 0.49096(18) 0.75612(18) 0.0314(10) Uani 1 1 d . . . . .
C95 C 0.6742(3) 0.5314(2) 0.7565(2) 0.0354(11) Uani 1 1 d . . . . .
H95 H 0.6821 0.5600 0.7378 0.042 Uiso 1 1 calc R . . . .
C96 C 0.6112(3) 0.5300(2) 0.7843(2) 0.0408(12) Uani 1 1 d . . . . .
H96 H 0.5766 0.5570 0.7840 0.049 Uiso 1 1 calc R . . . .
C97 C 0.6014(3) 0.4879(2) 0.8123(2) 0.0407(12) Uani 1 1 d . . . . .
C98 C 0.6498(3) 0.4469(2) 0.8125(2) 0.0413(12) Uani 1 1 d . . . . .
H98 H 0.6406 0.4184 0.8309 0.050 Uiso 1 1 calc R . . . .
C99 C 0.7129(3) 0.4488(2) 0.7847(2) 0.0376(11) Uani 1 1 d . . . . .
H99 H 0.7469 0.4216 0.7851 0.045 Uiso 1 1 calc R . . . .
C100 C 0.8891(3) 0.48328(18) 0.81289(19) 0.0317(10) Uani 1 1 d . . . . .
C101 C 0.8645(3) 0.5163(2) 0.8483(2) 0.0355(11) Uani 1 1 d . . . . .
H101 H 0.8389 0.5457 0.8358 0.043 Uiso 1 1 calc R . . . .
C102 C 0.8771(3) 0.5069(2) 0.9013(2) 0.0424(12) Uani 1 1 d . . . . .
H102 H 0.8601 0.5294 0.9242 0.051 Uiso 1 1 calc R . . . .
C103 C 0.9156(4) 0.4629(2) 0.9198(2) 0.0492(14) Uani 1 1 d . . . . .
C104 C 0.9431(4) 0.4304(2) 0.8867(3) 0.0538(15) Uani 1 1 d . . . . .
H104 H 0.9702 0.4017 0.8998 0.065 Uiso 1 1 calc R . . . .
C105 C 0.9305(3) 0.4402(2) 0.8333(2) 0.0421(12) Uani 1 1 d . . . . .
H105 H 0.9496 0.4181 0.8108 0.051 Uiso 1 1 calc R . . . .
C106 C 1.0679(3) 0.49843(19) 0.7913(2) 0.0328(10) Uani 1 1 d . . . . .
C108 C 1.0955(4) 0.5350(2) 0.8712(2) 0.0435(13) Uani 1 1 d . . . . .
H108 H 1.0828 0.5583 0.8949 0.052 Uiso 1 1 calc R . . . .
C109 C 1.1608(4) 0.5045(3) 0.8866(2) 0.0529(15) Uani 1 1 d . . . . .
H109 H 1.1911 0.5071 0.9201 0.063 Uiso 1 1 calc R . . . .
C110 C 1.1807(4) 0.4701(3) 0.8517(3) 0.0578(16) Uani 1 1 d . . . . .
H110 H 1.2253 0.4495 0.8610 0.069 Uiso 1 1 calc R . . . .
C111 C 1.1329(3) 0.4666(2) 0.8021(2) 0.0465(13) Uani 1 1 d . . . . .
H111 H 1.1442 0.4438 0.7775 0.056 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C11 1.897(5) . ?
Br2 C17 1.897(5) . ?
Br3 C23 1.908(5) . ?
Br4 C29 1.901(5) . ?
N1 N2 1.372(6) . ?
N1 C1 1.390(6) . ?
N1 C32 1.424(7) . ?
N2 C7 1.311(7) . ?
N3 C32 1.376(7) . ?
N3 C34 1.378(7) . ?
C1 C2 1.394(7) . ?
C1 C6 1.412(7) . ?
C2 C3 1.406(7) . ?
C2 C7 1.437(7) . ?
C3 C4 1.398(7) . ?
C3 C26 1.483(7) . ?
C4 C5 1.422(7) . ?
C4 C20 1.495(7) . ?
C5 C6 1.404(6) . ?
C5 C14 1.494(7) . ?
C6 C8 1.485(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.389(7) . ?
C8 C13 1.382(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.387(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.381(8) . ?
C11 C12 1.369(8) . ?
C12 H12 0.9300 . ?
C12 C13 1.391(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.389(7) . ?
C14 C19 1.392(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.374(8) . ?
C16 H16 0.9300 . ?
C16 C17 1.371(8) . ?
C17 C18 1.379(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.377(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.387(7) . ?
C20 C25 1.395(7) . ?
C21 H21 0.9300 . ?
C21 C22 1.392(7) . ?
C22 H22 0.9300 . ?
C22 C23 1.372(7) . ?
C23 C24 1.375(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.379(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.383(8) . ?
C26 C31 1.387(8) . ?
C27 H27 0.9300 . ?
C27 C28 1.394(8) . ?
C28 H28 0.9300 . ?
C28 C29 1.371(10) . ?
C29 C30 1.369(10) . ?
C30 H30 0.9300 . ?
C30 C31 1.387(8) . ?
C31 H31 0.9300 . ?
C32 C37 1.334(7) . ?
C34 H34 0.9300 . ?
C34 C35 1.403(10) . ?
C35 H35 0.9300 . ?
C35 C36 1.388(11) . ?
C36 H36 0.9300 . ?
C36 C37 1.359(10) . ?
C37 H37 0.9300 . ?
Br5 C48 1.902(5) . ?
Br6 C54 1.896(5) . ?
Br7 C60 1.893(5) . ?
Br8 C66 1.904(5) . ?
N4 N5 1.373(6) . ?
N4 C38 1.379(6) . ?
N4 C69 1.429(6) . ?
N5 C44 1.311(7) . ?
N6 C69 1.353(7) . ?
N6 C71 1.372(7) . ?
C38 C39 1.399(7) . ?
C38 C43 1.414(7) . ?
C39 C40 1.412(7) . ?
C39 C44 1.421(7) . ?
C40 C41 1.393(7) . ?
C40 C63 1.485(7) . ?
C41 C42 1.430(6) . ?
C41 C57 1.497(6) . ?
C42 C43 1.396(6) . ?
C42 C51 1.495(6) . ?
C43 C45 1.494(6) . ?
C44 H44 0.9300 . ?
C45 C46 1.389(7) . ?
C45 C50 1.392(7) . ?
C46 H46 0.9300 . ?
C46 C47 1.398(7) . ?
C47 H47 0.9300 . ?
C47 C48 1.383(7) . ?
C48 C49 1.377(7) . ?
C49 H49 0.9300 . ?
C49 C50 1.387(7) . ?
C50 H50 0.9300 . ?
C51 C52 1.390(7) . ?
C51 C56 1.394(7) . ?
C52 H52 0.9300 . ?
C52 C53 1.389(7) . ?
C53 H53 0.9300 . ?
C53 C54 1.372(7) . ?
C54 C55 1.387(7) . ?
C55 H55 0.9300 . ?
C55 C56 1.385(7) . ?
C56 H56 0.9300 . ?
C57 C58 1.384(7) . ?
C57 C62 1.377(7) . ?
C58 H58 0.9300 . ?
C58 C59 1.399(8) . ?
C59 H59 0.9300 . ?
C59 C60 1.369(9) . ?
C60 C61 1.364(9) . ?
C61 H61 0.9300 . ?
C61 C62 1.375(7) . ?
C62 H62 0.9300 . ?
C63 C64 1.382(7) . ?
C63 C68 1.399(8) . ?
C64 H64 0.9300 . ?
C64 C65 1.396(8) . ?
C65 H65 0.9300 . ?
C65 C66 1.368(9) . ?
C66 C67 1.384(9) . ?
C67 H67 0.9300 . ?
C67 C68 1.373(9) . ?
C68 H68 0.9300 . ?
C69 C74 1.351(7) . ?
C71 H71 0.9300 . ?
C71 C72 1.387(10) . ?
C72 H72 0.9300 . ?
C72 C73 1.357(10) . ?
C73 H73 0.9300 . ?
C73 C74 1.349(9) . ?
C74 H74 0.9300 . ?
Br9 C103 1.898(6) . ?
Br10 C97 1.914(5) . ?
Br11 C91 1.907(6) . ?
Br12 C85 1.897(5) . ?
N7 N8 1.369(6) . ?
N7 C75 1.381(6) . ?
N7 C106 1.422(7) . ?
N8 C81 1.314(7) . ?
N9 C106 1.320(7) . ?
N9 C108 1.343(7) . ?
C75 C76 1.403(7) . ?
C75 C80 1.421(7) . ?
C76 C77 1.418(7) . ?
C76 C81 1.415(7) . ?
C77 C78 1.390(7) . ?
C77 C82 1.482(7) . ?
C78 C79 1.433(7) . ?
C78 C88 1.498(7) . ?
C79 C80 1.393(7) . ?
C79 C94 1.503(7) . ?
C80 C100 1.467(7) . ?
C81 H81 0.9300 . ?
C82 C83 1.396(7) . ?
C82 C87 1.405(7) . ?
C83 H83 0.9300 . ?
C83 C84 1.380(7) . ?
C84 H84 0.9300 . ?
C84 C85 1.382(8) . ?
C85 C86 1.392(8) . ?
C86 H86 0.9300 . ?
C86 C87 1.379(7) . ?
C87 H87 0.9300 . ?
C88 C89 1.383(7) . ?
C88 C93 1.389(8) . ?
C89 H89 0.9300 . ?
C89 C90 1.389(8) . ?
C90 H90 0.9300 . ?
C90 C91 1.381(9) . ?
C91 C92 1.374(9) . ?
C92 H92 0.9300 . ?
C92 C93 1.400(8) . ?
C93 H93 0.9300 . ?
C94 C95 1.394(7) . ?
C94 C99 1.391(7) . ?
C95 H95 0.9300 . ?
C95 C96 1.388(7) . ?
C96 H96 0.9300 . ?
C96 C97 1.370(8) . ?
C97 C98 1.371(8) . ?
C98 H98 0.9300 . ?
C98 C99 1.391(7) . ?
C99 H99 0.9300 . ?
C100 C101 1.393(7) . ?
C100 C105 1.406(7) . ?
C101 H101 0.9300 . ?
C101 C102 1.377(7) . ?
C102 H102 0.9300 . ?
C102 C103 1.393(9) . ?
C103 C104 1.365(9) . ?
C104 H104 0.9300 . ?
C104 C105 1.391(8) . ?
C105 H105 0.9300 . ?
C106 C111 1.382(8) . ?
C108 H108 0.9300 . ?
C108 C109 1.376(9) . ?
C109 H109 0.9300 . ?
C109 C110 1.379(10) . ?
C110 H110 0.9300 . ?
C110 C111 1.396(9) . ?
C111 H111 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 N1 C1 111.2(4) . . ?
N2 N1 C32 117.6(4) . . ?
C1 N1 C32 130.9(4) . . ?
C7 N2 N1 106.2(4) . . ?
C32 N3 C34 115.6(5) . . ?
N1 C1 C2 106.2(4) . . ?
N1 C1 C6 131.2(5) . . ?
C2 C1 C6 122.6(4) . . ?
C1 C2 C3 121.8(4) . . ?
C1 C2 C7 104.6(4) . . ?
C3 C2 C7 133.5(5) . . ?
C2 C3 C26 119.4(4) . . ?
C4 C3 C2 116.9(4) . . ?
C4 C3 C26 123.7(4) . . ?
C3 C4 C5 120.9(4) . . ?
C3 C4 C20 120.1(4) . . ?
C5 C4 C20 119.0(4) . . ?
C4 C5 C14 119.0(4) . . ?
C6 C5 C4 122.4(4) . . ?
C6 C5 C14 118.6(4) . . ?
C1 C6 C8 122.3(4) . . ?
C5 C6 C1 115.4(4) . . ?
C5 C6 C8 122.3(4) . . ?
N2 C7 C2 111.8(5) . . ?
N2 C7 H7 124.1 . . ?
C2 C7 H7 124.1 . . ?
C9 C8 C6 121.9(4) . . ?
C13 C8 C6 119.2(4) . . ?
C13 C8 C9 118.8(5) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.7(5) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 120.5 . . ?
C11 C10 C9 119.0(5) . . ?
C11 C10 H10 120.5 . . ?
C10 C11 Br1 118.9(4) . . ?
C12 C11 Br1 119.5(4) . . ?
C12 C11 C10 121.5(5) . . ?
C11 C12 H12 120.6 . . ?
C11 C12 C13 118.9(5) . . ?
C13 C12 H12 120.6 . . ?
C8 C13 C12 121.1(5) . . ?
C8 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C15 C14 C5 119.8(4) . . ?
C15 C14 C19 118.6(4) . . ?
C19 C14 C5 121.6(4) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 C14 121.0(5) . . ?
C16 C15 H15 119.5 . . ?
C15 C16 H16 120.4 . . ?
C17 C16 C15 119.3(5) . . ?
C17 C16 H16 120.4 . . ?
C16 C17 Br2 119.0(4) . . ?
C16 C17 C18 121.3(5) . . ?
C18 C17 Br2 119.6(4) . . ?
C17 C18 H18 120.4 . . ?
C19 C18 C17 119.1(5) . . ?
C19 C18 H18 120.4 . . ?
C14 C19 H19 119.7 . . ?
C18 C19 C14 120.7(5) . . ?
C18 C19 H19 119.7 . . ?
C21 C20 C4 121.8(4) . . ?
C21 C20 C25 117.8(4) . . ?
C25 C20 C4 120.5(4) . . ?
C20 C21 H21 119.3 . . ?
C20 C21 C22 121.5(5) . . ?
C22 C21 H21 119.3 . . ?
C21 C22 H22 120.6 . . ?
C23 C22 C21 118.7(5) . . ?
C23 C22 H22 120.6 . . ?
C22 C23 Br3 119.2(4) . . ?
C22 C23 C24 121.4(5) . . ?
C24 C23 Br3 119.4(4) . . ?
C23 C24 H24 120.4 . . ?
C23 C24 C25 119.2(5) . . ?
C25 C24 H24 120.4 . . ?
C20 C25 H25 119.3 . . ?
C24 C25 C20 121.3(5) . . ?
C24 C25 H25 119.3 . . ?
C27 C26 C3 120.0(5) . . ?
C27 C26 C31 118.6(5) . . ?
C31 C26 C3 121.4(5) . . ?
C26 C27 H27 119.2 . . ?
C26 C27 C28 121.6(6) . . ?
C28 C27 H27 119.2 . . ?
C27 C28 H28 120.9 . . ?
C29 C28 C27 118.2(6) . . ?
C29 C28 H28 120.9 . . ?
C28 C29 Br4 118.7(5) . . ?
C30 C29 Br4 119.9(5) . . ?
C30 C29 C28 121.5(5) . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.0(6) . . ?
C31 C30 H30 120.0 . . ?
C26 C31 C30 120.1(6) . . ?
C26 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
N3 C32 N1 117.4(4) . . ?
C37 C32 N1 116.0(5) . . ?
C37 C32 N3 126.6(5) . . ?
N3 C34 H34 120.0 . . ?
N3 C34 C35 120.0(6) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.0(6) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.3(6) . . ?
C37 C36 H36 119.9 . . ?
C32 C37 C36 117.5(6) . . ?
C32 C37 H37 121.2 . . ?
C36 C37 H37 121.2 . . ?
N5 N4 C38 111.3(4) . . ?
N5 N4 C69 117.2(4) . . ?
C38 N4 C69 131.6(4) . . ?
C44 N5 N4 106.2(4) . . ?
C69 N6 C71 115.8(5) . . ?
N4 C38 C39 105.8(4) . . ?
N4 C38 C43 132.2(4) . . ?
C39 C38 C43 122.0(4) . . ?
C38 C39 C40 121.5(4) . . ?
C38 C39 C44 105.2(4) . . ?
C40 C39 C44 133.3(5) . . ?
C39 C40 C63 118.6(4) . . ?
C41 C40 C39 117.2(4) . . ?
C41 C40 C63 124.2(4) . . ?
C40 C41 C42 120.9(4) . . ?
C40 C41 C57 119.4(4) . . ?
C42 C41 C57 119.7(4) . . ?
C41 C42 C51 118.5(4) . . ?
C43 C42 C41 122.0(4) . . ?
C43 C42 C51 119.5(4) . . ?
C38 C43 C45 122.2(4) . . ?
C42 C43 C38 116.3(4) . . ?
C42 C43 C45 121.6(4) . . ?
N5 C44 C39 111.5(4) . . ?
N5 C44 H44 124.2 . . ?
C39 C44 H44 124.2 . . ?
C46 C45 C43 120.2(4) . . ?
C46 C45 C50 119.1(4) . . ?
C50 C45 C43 120.7(4) . . ?
C45 C46 H46 119.6 . . ?
C45 C46 C47 120.8(5) . . ?
C47 C46 H46 119.6 . . ?
C46 C47 H47 120.9 . . ?
C48 C47 C46 118.3(4) . . ?
C48 C47 H47 120.9 . . ?
C47 C48 Br5 119.0(4) . . ?
C49 C48 Br5 119.0(4) . . ?
C49 C48 C47 122.0(4) . . ?
C48 C49 H49 120.5 . . ?
C48 C49 C50 118.9(5) . . ?
C50 C49 H49 120.5 . . ?
C45 C50 H50 119.6 . . ?
C49 C50 C45 120.8(5) . . ?
C49 C50 H50 119.6 . . ?
C52 C51 C42 121.1(4) . . ?
C52 C51 C56 118.7(4) . . ?
C56 C51 C42 120.2(4) . . ?
C51 C52 H52 119.7 . . ?
C53 C52 C51 120.7(5) . . ?
C53 C52 H52 119.7 . . ?
C52 C53 H53 120.3 . . ?
C54 C53 C52 119.5(5) . . ?
C54 C53 H53 120.3 . . ?
C53 C54 Br6 119.4(4) . . ?
C53 C54 C55 121.3(5) . . ?
C55 C54 Br6 119.3(4) . . ?
C54 C55 H55 120.6 . . ?
C56 C55 C54 118.8(5) . . ?
C56 C55 H55 120.6 . . ?
C51 C56 H56 119.5 . . ?
C55 C56 C51 121.0(5) . . ?
C55 C56 H56 119.5 . . ?
C58 C57 C41 120.5(4) . . ?
C62 C57 C41 121.5(4) . . ?
C62 C57 C58 117.9(5) . . ?
C57 C58 H58 119.6 . . ?
C57 C58 C59 120.9(6) . . ?
C59 C58 H58 119.6 . . ?
C58 C59 H59 120.4 . . ?
C60 C59 C58 119.1(6) . . ?
C60 C59 H59 120.4 . . ?
C59 C60 Br7 120.0(4) . . ?
C61 C60 Br7 119.3(5) . . ?
C61 C60 C59 120.7(5) . . ?
C60 C61 H61 120.1 . . ?
C60 C61 C62 119.8(6) . . ?
C62 C61 H61 120.1 . . ?
C57 C62 H62 119.2 . . ?
C61 C62 C57 121.6(5) . . ?
C61 C62 H62 119.2 . . ?
C64 C63 C40 122.9(5) . . ?
C64 C63 C68 117.9(5) . . ?
C68 C63 C40 119.2(5) . . ?
C63 C64 H64 119.4 . . ?
C63 C64 C65 121.2(5) . . ?
C65 C64 H64 119.4 . . ?
C64 C65 H65 120.5 . . ?
C66 C65 C64 118.9(6) . . ?
C66 C65 H65 120.5 . . ?
C65 C66 Br8 119.3(5) . . ?
C65 C66 C67 121.5(5) . . ?
C67 C66 Br8 119.2(5) . . ?
C66 C67 H67 120.6 . . ?
C68 C67 C66 118.8(6) . . ?
C68 C67 H67 120.6 . . ?
C63 C68 H68 119.2 . . ?
C67 C68 C63 121.6(6) . . ?
C67 C68 H68 119.2 . . ?
N6 C69 N4 117.8(4) . . ?
C74 C69 N4 116.1(5) . . ?
C74 C69 N6 126.1(5) . . ?
N6 C71 H71 119.7 . . ?
N6 C71 C72 120.7(6) . . ?
C72 C71 H71 119.7 . . ?
C71 C72 H72 120.5 . . ?
C73 C72 C71 119.0(6) . . ?
C73 C72 H72 120.5 . . ?
C72 C73 H73 118.9 . . ?
C74 C73 C72 122.1(6) . . ?
C74 C73 H73 118.9 . . ?
C69 C74 H74 121.9 . . ?
C73 C74 C69 116.2(6) . . ?
C73 C74 H74 121.9 . . ?
N8 N7 C75 111.1(4) . . ?
N8 N7 C106 117.7(4) . . ?
C75 N7 C106 130.7(4) . . ?
C81 N8 N7 106.3(4) . . ?
C106 N9 C108 116.6(5) . . ?
N7 C75 C76 105.9(4) . . ?
N7 C75 C80 131.9(5) . . ?
C76 C75 C80 122.0(5) . . ?
C75 C76 C77 121.5(4) . . ?
C75 C76 C81 104.9(4) . . ?
C81 C76 C77 133.5(5) . . ?
C76 C77 C82 117.9(4) . . ?
C78 C77 C76 117.6(4) . . ?
C78 C77 C82 124.5(5) . . ?
C77 C78 C79 119.9(5) . . ?
C77 C78 C88 119.7(4) . . ?
C79 C78 C88 120.5(4) . . ?
C78 C79 C94 118.2(4) . . ?
C80 C79 C78 123.7(4) . . ?
C80 C79 C94 118.2(4) . . ?
C75 C80 C100 122.1(4) . . ?
C79 C80 C75 115.2(4) . . ?
C79 C80 C100 122.6(4) . . ?
N8 C81 C76 111.8(5) . . ?
N8 C81 H81 124.1 . . ?
C76 C81 H81 124.1 . . ?
C83 C82 C77 121.5(4) . . ?
C83 C82 C87 117.8(5) . . ?
C87 C82 C77 120.4(4) . . ?
C82 C83 H83 119.3 . . ?
C84 C83 C82 121.4(5) . . ?
C84 C83 H83 119.3 . . ?
C83 C84 H84 120.4 . . ?
C83 C84 C85 119.3(5) . . ?
C85 C84 H84 120.4 . . ?
C84 C85 Br12 119.6(4) . . ?
C84 C85 C86 121.3(5) . . ?
C86 C85 Br12 119.1(4) . . ?
C85 C86 H86 120.7 . . ?
C87 C86 C85 118.6(5) . . ?
C87 C86 H86 120.7 . . ?
C82 C87 H87 119.2 . . ?
C86 C87 C82 121.6(5) . . ?
C86 C87 H87 119.2 . . ?
C89 C88 C78 121.6(5) . . ?
C89 C88 C93 118.1(5) . . ?
C93 C88 C78 120.3(5) . . ?
C88 C89 H89 119.1 . . ?
C88 C89 C90 121.8(6) . . ?
C90 C89 H89 119.1 . . ?
C89 C90 H90 120.7 . . ?
C91 C90 C89 118.7(5) . . ?
C91 C90 H90 120.7 . . ?
C90 C91 Br11 119.9(4) . . ?
C92 C91 Br11 118.7(5) . . ?
C92 C91 C90 121.4(5) . . ?
C91 C92 H92 120.6 . . ?
C91 C92 C93 118.8(6) . . ?
C93 C92 H92 120.6 . . ?
C88 C93 C92 121.1(5) . . ?
C88 C93 H93 119.4 . . ?
C92 C93 H93 119.4 . . ?
C95 C94 C79 120.7(4) . . ?
C99 C94 C79 120.9(5) . . ?
C99 C94 C95 118.4(5) . . ?
C94 C95 H95 119.4 . . ?
C96 C95 C94 121.3(5) . . ?
C96 C95 H95 119.4 . . ?
C95 C96 H96 120.8 . . ?
C97 C96 C95 118.4(5) . . ?
C97 C96 H96 120.8 . . ?
C96 C97 Br10 118.7(4) . . ?
C96 C97 C98 122.5(5) . . ?
C98 C97 Br10 118.7(4) . . ?
C97 C98 H98 120.7 . . ?
C97 C98 C99 118.6(5) . . ?
C99 C98 H98 120.7 . . ?
C94 C99 C98 120.8(5) . . ?
C94 C99 H99 119.6 . . ?
C98 C99 H99 119.6 . . ?
C101 C100 C80 122.7(5) . . ?
C101 C100 C105 117.6(5) . . ?
C105 C100 C80 119.7(4) . . ?
C100 C101 H101 119.0 . . ?
C102 C101 C100 122.0(5) . . ?
C102 C101 H101 119.0 . . ?
C101 C102 H102 120.6 . . ?
C101 C102 C103 118.8(5) . . ?
C103 C102 H102 120.6 . . ?
C102 C103 Br9 119.2(5) . . ?
C104 C103 Br9 119.7(5) . . ?
C104 C103 C102 121.0(5) . . ?
C103 C104 H104 120.1 . . ?
C103 C104 C105 119.9(6) . . ?
C105 C104 H104 120.1 . . ?
C100 C105 H105 119.7 . . ?
C104 C105 C100 120.6(5) . . ?
C104 C105 H105 119.7 . . ?
N9 C106 N7 116.1(4) . . ?
N9 C106 C111 125.2(5) . . ?
C111 C106 N7 118.7(5) . . ?
N9 C108 H108 118.4 . . ?
N9 C108 C109 123.2(6) . . ?
C109 C108 H108 118.4 . . ?
C108 C109 H109 120.5 . . ?
C108 C109 C110 119.0(6) . . ?
C110 C109 H109 120.5 . . ?
C109 C110 H110 120.6 . . ?
C109 C110 C111 118.8(6) . . ?
C111 C110 H110 120.6 . . ?
C106 C111 C110 117.1(6) . . ?
C106 C111 H111 121.5 . . ?
C110 C111 H111 121.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br1 C11 C12 C13 177.8(4) . . . . ?
Br2 C17 C18 C19 -179.0(4) . . . . ?
Br3 C23 C24 C25 177.5(4) . . . . ?
Br4 C29 C30 C31 177.6(6) . . . . ?
N1 N2 C7 C2 -0.3(6) . . . . ?
N1 C1 C2 C3 -179.1(4) . . . . ?
N1 C1 C2 C7 -1.2(5) . . . . ?
N1 C1 C6 C5 179.9(5) . . . . ?
N1 C1 C6 C8 2.2(8) . . . . ?
N1 C32 C37 C36 -179.6(5) . . . . ?
N2 N1 C1 C2 1.2(6) . . . . ?
N2 N1 C1 C6 -177.2(5) . . . . ?
N2 N1 C32 N3 -123.4(5) . . . . ?
N2 N1 C32 C37 54.5(7) . . . . ?
N3 C32 C37 C36 -1.9(9) . . . . ?
N3 C34 C35 C36 -1.3(10) . . . . ?
C1 N1 N2 C7 -0.6(6) . . . . ?
C1 N1 C32 N3 49.2(8) . . . . ?
C1 N1 C32 C37 -132.9(6) . . . . ?
C1 C2 C3 C4 -1.1(7) . . . . ?
C1 C2 C3 C26 179.7(5) . . . . ?
C1 C2 C7 N2 1.0(6) . . . . ?
C1 C6 C8 C9 -120.4(5) . . . . ?
C1 C6 C8 C13 57.8(6) . . . . ?
C2 C1 C6 C5 1.7(7) . . . . ?
C2 C1 C6 C8 -176.0(4) . . . . ?
C2 C3 C4 C5 1.4(7) . . . . ?
C2 C3 C4 C20 -178.7(4) . . . . ?
C2 C3 C26 C27 56.9(7) . . . . ?
C2 C3 C26 C31 -122.5(6) . . . . ?
C3 C2 C7 N2 178.5(5) . . . . ?
C3 C4 C5 C6 -0.2(7) . . . . ?
C3 C4 C5 C14 179.4(4) . . . . ?
C3 C4 C20 C21 75.3(6) . . . . ?
C3 C4 C20 C25 -106.0(6) . . . . ?
C3 C26 C27 C28 179.8(5) . . . . ?
C3 C26 C31 C30 179.4(6) . . . . ?
C4 C3 C26 C27 -122.3(6) . . . . ?
C4 C3 C26 C31 58.3(8) . . . . ?
C4 C5 C6 C1 -1.4(7) . . . . ?
C4 C5 C6 C8 176.3(4) . . . . ?
C4 C5 C14 C15 -109.3(5) . . . . ?
C4 C5 C14 C19 69.6(6) . . . . ?
C4 C20 C21 C22 175.9(5) . . . . ?
C4 C20 C25 C24 -178.0(5) . . . . ?
C5 C4 C20 C21 -104.8(6) . . . . ?
C5 C4 C20 C25 73.8(6) . . . . ?
C5 C6 C8 C9 62.1(7) . . . . ?
C5 C6 C8 C13 -119.7(5) . . . . ?
C5 C14 C15 C16 -179.0(5) . . . . ?
C5 C14 C19 C18 178.9(5) . . . . ?
C6 C1 C2 C3 -0.5(8) . . . . ?
C6 C1 C2 C7 177.3(5) . . . . ?
C6 C5 C14 C15 70.3(6) . . . . ?
C6 C5 C14 C19 -110.8(5) . . . . ?
C6 C8 C9 C10 177.0(5) . . . . ?
C6 C8 C13 C12 -176.9(5) . . . . ?
C7 C2 C3 C4 -178.2(5) . . . . ?
C7 C2 C3 C26 2.5(9) . . . . ?
C8 C9 C10 C11 0.2(9) . . . . ?
C9 C8 C13 C12 1.4(7) . . . . ?
C9 C10 C11 Br1 -177.6(4) . . . . ?
C9 C10 C11 C12 0.6(9) . . . . ?
C10 C11 C12 C13 -0.4(9) . . . . ?
C11 C12 C13 C8 -0.6(8) . . . . ?
C13 C8 C9 C10 -1.2(8) . . . . ?
C14 C5 C6 C1 179.0(4) . . . . ?
C14 C5 C6 C8 -3.3(7) . . . . ?
C14 C15 C16 C17 -1.0(8) . . . . ?
C15 C14 C19 C18 -2.2(7) . . . . ?
C15 C16 C17 Br2 178.9(4) . . . . ?
C15 C16 C17 C18 -0.1(8) . . . . ?
C16 C17 C18 C19 0.0(8) . . . . ?
C17 C18 C19 C14 1.1(8) . . . . ?
C19 C14 C15 C16 2.1(8) . . . . ?
C20 C4 C5 C6 180.0(4) . . . . ?
C20 C4 C5 C14 -0.5(7) . . . . ?
C20 C21 C22 C23 1.8(8) . . . . ?
C21 C20 C25 C24 0.7(8) . . . . ?
C21 C22 C23 Br3 -179.5(4) . . . . ?
C21 C22 C23 C24 1.4(8) . . . . ?
C22 C23 C24 C25 -3.5(8) . . . . ?
C23 C24 C25 C20 2.4(8) . . . . ?
C25 C20 C21 C22 -2.8(8) . . . . ?
C26 C3 C4 C5 -179.4(5) . . . . ?
C26 C3 C4 C20 0.4(7) . . . . ?
C26 C27 C28 C29 -0.2(10) . . . . ?
C27 C26 C31 C30 0.0(9) . . . . ?
C27 C28 C29 Br4 -178.4(5) . . . . ?
C27 C28 C29 C30 1.9(11) . . . . ?
C28 C29 C30 C31 -2.7(12) . . . . ?
C29 C30 C31 C26 1.7(11) . . . . ?
C31 C26 C27 C28 -0.7(9) . . . . ?
C32 N1 N2 C7 173.5(5) . . . . ?
C32 N1 C1 C2 -171.8(5) . . . . ?
C32 N1 C1 C6 9.8(9) . . . . ?
C32 N3 C34 C35 -0.9(9) . . . . ?
C34 N3 C32 N1 -179.7(5) . . . . ?
C34 N3 C32 C37 2.6(9) . . . . ?
C34 C35 C36 C37 2.0(10) . . . . ?
C35 C36 C37 C32 -0.5(10) . . . . ?
Br5 C48 C49 C50 177.9(4) . . . . ?
Br6 C54 C55 C56 179.0(4) . . . . ?
Br7 C60 C61 C62 179.8(4) . . . . ?
Br8 C66 C67 C68 178.8(6) . . . . ?
N4 N5 C44 C39 -0.1(6) . . . . ?
N4 C38 C39 C40 -179.9(4) . . . . ?
N4 C38 C39 C44 1.4(5) . . . . ?
N4 C38 C43 C42 179.9(5) . . . . ?
N4 C38 C43 C45 1.0(8) . . . . ?
N4 C69 C74 C73 -178.7(5) . . . . ?
N5 N4 C38 C39 -1.6(5) . . . . ?
N5 N4 C38 C43 178.4(5) . . . . ?
N5 N4 C69 N6 125.4(5) . . . . ?
N5 N4 C69 C74 -53.5(6) . . . . ?
N6 C69 C74 C73 2.6(8) . . . . ?
N6 C71 C72 C73 2.2(9) . . . . ?
C38 N4 N5 C44 1.0(6) . . . . ?
C38 N4 C69 N6 -54.5(7) . . . . ?
C38 N4 C69 C74 126.7(6) . . . . ?
C38 C39 C40 C41 -0.8(7) . . . . ?
C38 C39 C40 C63 178.5(4) . . . . ?
C38 C39 C44 N5 -0.9(6) . . . . ?
C38 C43 C45 C46 -66.2(6) . . . . ?
C38 C43 C45 C50 111.7(5) . . . . ?
C39 C38 C43 C42 -0.2(7) . . . . ?
C39 C38 C43 C45 -179.0(4) . . . . ?
C39 C40 C41 C42 1.4(7) . . . . ?
C39 C40 C41 C57 -179.3(4) . . . . ?
C39 C40 C63 C64 119.5(6) . . . . ?
C39 C40 C63 C68 -59.0(7) . . . . ?
C40 C39 C44 N5 -179.4(5) . . . . ?
C40 C41 C42 C43 -1.5(7) . . . . ?
C40 C41 C42 C51 177.8(4) . . . . ?
C40 C41 C57 C58 111.5(5) . . . . ?
C40 C41 C57 C62 -71.2(6) . . . . ?
C40 C63 C64 C65 179.9(5) . . . . ?
C40 C63 C68 C67 -180.0(6) . . . . ?
C41 C40 C63 C64 -61.3(7) . . . . ?
C41 C40 C63 C68 120.3(6) . . . . ?
C41 C42 C43 C38 0.8(7) . . . . ?
C41 C42 C43 C45 179.7(4) . . . . ?
C41 C42 C51 C52 -62.3(6) . . . . ?
C41 C42 C51 C56 118.2(5) . . . . ?
C41 C57 C58 C59 178.3(5) . . . . ?
C41 C57 C62 C61 -177.3(5) . . . . ?
C42 C41 C57 C58 -69.1(6) . . . . ?
C42 C41 C57 C62 108.1(5) . . . . ?
C42 C43 C45 C46 114.9(5) . . . . ?
C42 C43 C45 C50 -67.1(6) . . . . ?
C42 C51 C52 C53 178.9(4) . . . . ?
C42 C51 C56 C55 -179.7(4) . . . . ?
C43 C38 C39 C40 0.2(7) . . . . ?
C43 C38 C39 C44 -178.5(4) . . . . ?
C43 C42 C51 C52 116.9(5) . . . . ?
C43 C42 C51 C56 -62.5(6) . . . . ?
C43 C45 C46 C47 176.9(4) . . . . ?
C43 C45 C50 C49 -176.8(5) . . . . ?
C44 C39 C40 C41 177.5(5) . . . . ?
C44 C39 C40 C63 -3.2(8) . . . . ?
C45 C46 C47 C48 -0.4(7) . . . . ?
C46 C45 C50 C49 1.2(7) . . . . ?
C46 C47 C48 Br5 -177.8(3) . . . . ?
C46 C47 C48 C49 2.0(7) . . . . ?
C47 C48 C49 C50 -1.9(8) . . . . ?
C48 C49 C50 C45 0.3(8) . . . . ?
C50 C45 C46 C47 -1.1(7) . . . . ?
C51 C42 C43 C38 -178.5(4) . . . . ?
C51 C42 C43 C45 0.4(7) . . . . ?
C51 C52 C53 C54 0.8(7) . . . . ?
C52 C51 C56 C55 0.8(7) . . . . ?
C52 C53 C54 Br6 -179.8(4) . . . . ?
C52 C53 C54 C55 0.8(7) . . . . ?
C53 C54 C55 C56 -1.6(8) . . . . ?
C54 C55 C56 C51 0.8(7) . . . . ?
C56 C51 C52 C53 -1.6(7) . . . . ?
C57 C41 C42 C43 179.2(4) . . . . ?
C57 C41 C42 C51 -1.5(6) . . . . ?
C57 C58 C59 C60 -1.1(9) . . . . ?
C58 C57 C62 C61 -0.1(8) . . . . ?
C58 C59 C60 Br7 -178.8(5) . . . . ?
C58 C59 C60 C61 0.3(9) . . . . ?
C59 C60 C61 C62 0.7(9) . . . . ?
C60 C61 C62 C57 -0.8(9) . . . . ?
C62 C57 C58 C59 1.0(8) . . . . ?
C63 C40 C41 C42 -177.9(4) . . . . ?
C63 C40 C41 C57 1.5(7) . . . . ?
C63 C64 C65 C66 0.0(9) . . . . ?
C64 C63 C68 C67 1.5(10) . . . . ?
C64 C65 C66 Br8 -178.9(5) . . . . ?
C64 C65 C66 C67 1.8(10) . . . . ?
C65 C66 C67 C68 -2.0(11) . . . . ?
C66 C67 C68 C63 0.3(12) . . . . ?
C68 C63 C64 C65 -1.6(9) . . . . ?
C69 N4 N5 C44 -178.9(5) . . . . ?
C69 N4 C38 C39 178.3(5) . . . . ?
C69 N4 C38 C43 -1.7(9) . . . . ?
C69 N6 C71 C72 1.3(8) . . . . ?
C71 N6 C69 N4 177.4(4) . . . . ?
C71 N6 C69 C74 -3.9(8) . . . . ?
C71 C72 C73 C74 -3.7(9) . . . . ?
C72 C73 C74 C69 1.4(8) . . . . ?
Br9 C103 C104 C105 176.3(5) . . . . ?
Br10 C97 C98 C99 179.9(4) . . . . ?
Br11 C91 C92 C93 -179.7(5) . . . . ?
Br12 C85 C86 C87 -176.7(4) . . . . ?
N7 N8 C81 C76 -0.9(6) . . . . ?
N7 C75 C76 C77 177.4(4) . . . . ?
N7 C75 C76 C81 0.0(5) . . . . ?
N7 C75 C80 C79 -178.8(5) . . . . ?
N7 C75 C80 C100 -0.2(8) . . . . ?
N7 C106 C111 C110 179.4(5) . . . . ?
N8 N7 C75 C76 -0.6(5) . . . . ?
N8 N7 C75 C80 175.5(5) . . . . ?
N8 N7 C106 N9 125.5(5) . . . . ?
N8 N7 C106 C111 -52.2(7) . . . . ?
N9 C106 C111 C110 1.9(9) . . . . ?
N9 C108 C109 C110 0.7(10) . . . . ?
C75 N7 N8 C81 0.9(6) . . . . ?
C75 N7 C106 N9 -46.1(7) . . . . ?
C75 N7 C106 C111 136.2(6) . . . . ?
C75 C76 C77 C78 2.1(7) . . . . ?
C75 C76 C77 C82 -175.6(4) . . . . ?
C75 C76 C81 N8 0.6(6) . . . . ?
C75 C80 C100 C101 118.5(6) . . . . ?
C75 C80 C100 C105 -62.1(7) . . . . ?
C76 C75 C80 C79 -3.2(7) . . . . ?
C76 C75 C80 C100 175.4(4) . . . . ?
C76 C77 C78 C79 -2.3(7) . . . . ?
C76 C77 C78 C88 178.9(4) . . . . ?
C76 C77 C82 C83 119.6(5) . . . . ?
C76 C77 C82 C87 -54.3(7) . . . . ?
C77 C76 C81 N8 -176.3(5) . . . . ?
C77 C78 C79 C80 -0.2(7) . . . . ?
C77 C78 C79 C94 179.3(4) . . . . ?
C77 C78 C88 C89 116.8(6) . . . . ?
C77 C78 C88 C93 -62.0(7) . . . . ?
C77 C82 C83 C84 -174.6(5) . . . . ?
C77 C82 C87 C86 174.6(5) . . . . ?
C78 C77 C82 C83 -57.9(7) . . . . ?
C78 C77 C82 C87 128.2(6) . . . . ?
C78 C79 C80 C75 3.0(7) . . . . ?
C78 C79 C80 C100 -175.6(4) . . . . ?
C78 C79 C94 C95 -65.1(6) . . . . ?
C78 C79 C94 C99 117.1(5) . . . . ?
C78 C88 C89 C90 -179.2(5) . . . . ?
C78 C88 C93 C92 180.0(5) . . . . ?
C79 C78 C88 C89 -62.0(7) . . . . ?
C79 C78 C88 C93 119.3(5) . . . . ?
C79 C80 C100 C101 -63.0(7) . . . . ?
C79 C80 C100 C105 116.4(6) . . . . ?
C79 C94 C95 C96 -178.2(5) . . . . ?
C79 C94 C99 C98 178.4(5) . . . . ?
C80 C75 C76 C77 0.8(7) . . . . ?
C80 C75 C76 C81 -176.6(4) . . . . ?
C80 C79 C94 C95 114.5(5) . . . . ?
C80 C79 C94 C99 -63.3(6) . . . . ?
C80 C100 C101 C102 176.9(5) . . . . ?
C80 C100 C105 C104 -176.8(5) . . . . ?
C81 C76 C77 C78 178.5(5) . . . . ?
C81 C76 C77 C82 0.9(8) . . . . ?
C82 C77 C78 C79 175.2(4) . . . . ?
C82 C77 C78 C88 -3.6(7) . . . . ?
C82 C83 C84 C85 1.2(8) . . . . ?
C83 C82 C87 C86 0.5(8) . . . . ?
C83 C84 C85 Br12 176.7(4) . . . . ?
C83 C84 C85 C86 -1.8(8) . . . . ?
C84 C85 C86 C87 1.8(8) . . . . ?
C85 C86 C87 C82 -1.1(8) . . . . ?
C87 C82 C83 C84 -0.5(8) . . . . ?
C88 C78 C79 C80 178.5(5) . . . . ?
C88 C78 C79 C94 -2.0(7) . . . . ?
C88 C89 C90 C91 -0.2(9) . . . . ?
C89 C88 C93 C92 1.2(8) . . . . ?
C89 C90 C91 Br11 -179.5(5) . . . . ?
C89 C90 C91 C92 0.0(10) . . . . ?
C90 C91 C92 C93 0.8(10) . . . . ?
C91 C92 C93 C88 -1.4(10) . . . . ?
C93 C88 C89 C90 -0.4(8) . . . . ?
C94 C79 C80 C75 -176.6(4) . . . . ?
C94 C79 C80 C100 4.8(7) . . . . ?
C94 C95 C96 C97 1.0(8) . . . . ?
C95 C94 C99 C98 0.6(8) . . . . ?
C95 C96 C97 Br10 -179.6(4) . . . . ?
C95 C96 C97 C98 -2.0(8) . . . . ?
C96 C97 C98 C99 2.2(9) . . . . ?
C97 C98 C99 C94 -1.5(8) . . . . ?
C99 C94 C95 C96 -0.4(7) . . . . ?
C100 C101 C102 C103 0.2(8) . . . . ?
C101 C100 C105 C104 2.6(8) . . . . ?
C101 C102 C103 Br9 -176.1(4) . . . . ?
C101 C102 C103 C104 2.1(9) . . . . ?
C102 C103 C104 C105 -2.0(10) . . . . ?
C103 C104 C105 C100 -0.5(9) . . . . ?
C105 C100 C101 C102 -2.5(8) . . . . ?
C106 N7 N8 C81 -172.3(4) . . . . ?
C106 N7 C75 C76 171.5(5) . . . . ?
C106 N7 C75 C80 -12.4(9) . . . . ?
C106 N9 C108 C109 1.2(8) . . . . ?
C108 N9 C106 N7 180.0(5) . . . . ?
C108 N9 C106 C111 -2.5(8) . . . . ?
C108 C109 C110 C111 -1.3(10) . . . . ?
C109 C110 C111 C106 0.1(9) . . . . ?

_platon_squeeze_details          
;
TITL A180925b         P 21/c       R = 0.25
CELL   16.8962   26.8711   25.9578     90.00    100.23     90.00
SPGR P21/c
# Solvent Accessible Volume =      3028
# Electrons Found in S.A.V. =      1096
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
C101 0.518 0.353 0.274 !      22.69 eA-3
C102 0.286 0.342 0.030 !      22.22 eA-3
C103 0.825 0.716 0.041 !      20.57 eA-3
C104 0.157 0.120 0.452 !      20.11 eA-3
C105 0.410 0.669 0.421 !      18.59 eA-3
C106 0.699 0.510 0.960 !      18.09 eA-3
C107 0.431 0.993 0.193 !      16.74 eA-3
C108 0.175 0.681 0.167 !      14.80 eA-3
C109 0.973 0.281 0.907 !      13.99 eA-3
C110 0.291 0.492 0.743 !      13.97 eA-3
C111 0.591 0.835 0.155 !      11.65 eA-3
C112 0.386 0.993 0.452 !      10.98 eA-3
C113 0.695 0.159 0.009 !       8.69 eA-3
C114 0.073 0.749 0.100 !       7.79 eA-3
C115 0.578 0.047 0.509 !       7.45 eA-3
Q116 0.592 0.107 0.993 !       7.33 eA-3
C117 0.392 0.867 0.024 !       6.72 eA-3
C118 0.811 0.837 0.499 !       6.62 eA-3
C119 0.369 0.049 0.454 !       5.53 eA-3
Q120 0.675 0.295 0.508 !       4.50 eA-3
C121 0.352 0.961 0.221 !       4.48 eA-3
C122 0.475 0.704 0.626 !       4.39 eA-3
C123 0.503 0.349 0.345 !       4.25 eA-3
C124 0.599 0.317 0.517 !       3.72 eA-3
C125 0.381 0.030 0.505 !       3.54 eA-3
C126 0.911 0.208 0.346 !       3.24 eA-3
Q127 0.546 0.874 0.382 !       3.13 eA-3
Q128 0.043 0.874 0.045 !       2.87 eA-3
Q129 0.511 0.651-0.001 !       2.84 eA-3
Q130 0.547 0.976 0.954 !       2.46 eA-3
Q131 0.385 0.782 0.626 !       2.31 eA-3
Q132 0.923 0.352 0.483 !       2.23 eA-3
Q133 0.346 0.552 0.768 !       2.11 eA-3
Q134 0.288 0.648 0.631 !       2.00 eA-3
Q135 0.580 0.274 0.486 !       1.87 eA-3
Q136 0.336 0.812 0.643 !       1.82 eA-3
Q137 0.361 0.688 0.272 !       1.77 eA-3
Q138 0.428 1.002 0.079 !       1.77 eA-3
C139 0.923 0.185 0.378 !       1.68 eA-3
Q140 0.535 0.999 0.368 !       1.65 eA-3
Q141 0.174 0.006 0.375 !       1.64 eA-3
Q142 0.488 0.189 0.477 !       1.64 eA-3
Q143 0.383 0.336 0.453 !       1.62 eA-3
Q144 0.327 0.683 0.249 !       1.62 eA-3
Q145 0.502 0.687 0.992 !       1.60 eA-3
Q146 0.217 0.335 0.405 !       1.59 eA-3
Q147 0.634 0.828 0.016 !       1.53 eA-3
Q148 0.522 0.666 0.866 !       1.53 eA-3
Q149 0.545 0.164 0.220 !       1.53 eA-3
C150 0.827 0.148 0.384 !       1.49 eA-3
Q151 0.824 0.820 0.111 !       1.47 eA-3
C152 0.529 0.387 0.376 !       1.46 eA-3
Q153 0.826 0.021 0.905 !       1.45 eA-3
Q154 0.977 0.054 0.492 !       1.44 eA-3
Q155 0.467 0.537 0.142 !       1.41 eA-3
Q156 0.394 0.697 0.156 !       1.39 eA-3
Q157 0.837 0.843 0.362 !       1.38 eA-3
Q158 0.011 0.329 0.055 !       1.38 eA-3
Q159 0.262 0.852 0.096 !       1.35 eA-3
Q160 0.599 0.673 0.508 !       1.33 eA-3
Q161 0.087 0.523 0.179 !       1.33 eA-3
Q162 0.947 0.835 0.735 !       1.32 eA-3
Q163 0.843 0.337 0.156 !       1.32 eA-3
C164 0.433 0.062 0.513 !       1.30 eA-3
Q165 0.111 0.781 0.859 !       1.29 eA-3
Q166 0.899 0.050 0.419 !       1.27 eA-3
Q167 0.603 0.008 0.961 !       1.27 eA-3
Q168 0.233 0.851 0.117 !       1.26 eA-3
Q169 0.051 0.830 0.373 !       1.26 eA-3
Q170 0.937 0.385 0.710 !       1.25 eA-3
Q171 0.940 0.448 0.015 !       1.25 eA-3
Q172 0.382 0.017 0.704 !       1.22 eA-3
Q173 0.584 0.656 0.859 !       1.18 eA-3
Q174 0.145 0.634 0.306 !       1.18 eA-3
Q175 0.624 0.178 0.392 !       1.17 eA-3
Q176 0.721 0.617 0.382 !       1.16 eA-3
Q177 0.495 0.517 0.178 !       1.16 eA-3
Q178 0.696 0.162 0.446 !       1.16 eA-3
Q179 0.310 0.680 0.274 !       1.15 eA-3
Q180 0.047 0.534 0.836 !       1.15 eA-3
Q181 0.434 0.046 0.905 !       1.15 eA-3
Q182 0.172 0.851 0.272 !       1.15 eA-3
Q183 0.296 0.612 0.846 !       1.14 eA-3
Q184 0.897 0.839 0.697 !       1.13 eA-3
Q185 0.798 0.309 0.024 !       1.13 eA-3
Q186 0.444 0.976 0.054 !       1.12 eA-3
Q187 0.844 0.835 0.793 !       1.11 eA-3
Q188 0.959 0.489 0.310 !       1.11 eA-3
Q189 0.711 0.671 0.248 !       1.11 eA-3
Q190 0.203 0.523 0.445 !       1.11 eA-3
Q191 0.897 0.059 0.479 !       1.08 eA-3
Q192 0.183 0.023 0.093 !       1.08 eA-3
Q193 0.155 0.986 0.750 !       1.07 eA-3
Q194 0.091 0.327 0.132 !       1.06 eA-3
Q195 0.670 0.708 0.417 !       1.05 eA-3
Q196 0.038 0.491 0.756 !       1.05 eA-3
Q197 0.783 0.297 0.238 !       1.04 eA-3
Q198 0.833 0.500 0.454 !       1.04 eA-3
C199 0.256 0.160 0.485 !       1.03 eA-3
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.009 0.119 0.869 9 -1 ' '
2 0.500 0.000 0.500 1506 548 ' '
3 0.500 0.500 1.000 1506 548 ' '
4 -0.009 0.381 0.369 8 -1 ' '
5 0.008 0.619 0.631 8 -1 ' '
6 0.008 0.881 0.131 8 -1 ' '

_platon_squeeze_void_probe_radius 1.20

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.316
_oxdiff_exptl_absorpt_empirical_full_min 0.585
