# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 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_a190923b
_database_code_depnum_ccdc_archive 'CCDC 1970823'
_audit_update_record             
;
2019-12-08 deposited with the CCDC.	2020-03-11 downloaded from the CCDC.
;
_audit_creation_date             2019-09-24
_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         'C39 H24 Cl4 N2 O'
_chemical_formula_sum            'C39 H24 Cl4 N2 O'
_chemical_formula_weight         678.40
_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 0.0181 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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           45
_space_group_name_H-M_alt        'I b a 2'
_space_group_name_Hall           'I 2 -2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'x+1, -y+1, z+1/2'
'-x+1, y+1, z+1/2'

_cell_length_a                   38.6912(8)
_cell_length_b                   13.8512(3)
_cell_length_c                   12.5280(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6714.0(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4156
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.6040
_cell_measurement_theta_min      3.3660
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.471
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.24188
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2784
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7707
_diffrn_reflns_point_group_measured_fraction_full 0.686
_diffrn_reflns_point_group_measured_fraction_max 0.686
_diffrn_reflns_theta_full        67.063
_diffrn_reflns_theta_max         67.063
_diffrn_reflns_theta_min         2.284
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      9.00  37.00   1.00    8.66    --   41.49  77.00-120.00   28
  2  ω     13.00  63.00   1.00    8.66    --   41.49 -99.00 -60.00   50
  3  ω     28.00  82.00   1.00    8.66    --   41.49-125.00  60.00   54
  4  ω     71.00 115.00   1.00    8.66    --   41.49  77.00-120.00   44
  5  ω     63.00  93.00   1.00   74.64    --  107.08 -94.00  90.00   30
  6  ω    103.00 168.00   1.00   74.64    --  107.08 125.00 150.00   65
  7  ω     26.00  92.00   1.00   74.64    --  107.08 -94.00 150.00   66
  8  ω    145.00 175.00   1.00   74.64    --  107.08  45.00 120.00   30
  9  ω     83.00 142.00   1.00   74.64    --  107.08  45.00 120.00   59
;
_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      0.0218890000
_diffrn_orient_matrix_UB_12      -0.0571941000
_diffrn_orient_matrix_UB_13      -0.0808640000
_diffrn_orient_matrix_UB_21      -0.0317886000
_diffrn_orient_matrix_UB_22      -0.0100248000
_diffrn_orient_matrix_UB_23      -0.0732455000
_diffrn_orient_matrix_UB_31      0.0098496000
_diffrn_orient_matrix_UB_32      0.0948700000
_diffrn_orient_matrix_UB_33      -0.0566037000
_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         0.307
_reflns_Friedel_fraction_full    0.340
_reflns_Friedel_fraction_max     0.340
_reflns_number_gt                3806
_reflns_number_total             4117
_reflns_odcompleteness_completeness 99.73
_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         0.586
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details 
;
 Flack x determined using 786 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.042(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         4117
_refine_ls_number_restraints     43
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0560
_refine_ls_restrained_S_all      1.131
_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)+(0.1104P)²+2.9036P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1584
_refine_ls_wR_factor_ref         0.1636
_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(C13) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(Cl1)
\\sim Ueq, Uanis(Cl2) \\sim Ueq, Uanis(Cl3) \\sim Ueq, Uanis(Cl4) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(Cl1) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
3.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C12(H12), C13(H13), C14(H14), C15(H15), C17(H17), C18(H18), C20(H20),
 C21(H21), C23(H23), C24(H24), C26(H26), C27(H27), C29(H29), C30(H30), C32(H32),
  C33(H33), C35(H35), C36(H36), C37(H37), C38(H38)
3.b Idealised Me refined as rotating group:
 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
Cl1 Cl 0.74791(6) 0.6999(2) 0.1310(2) 0.1304(10) Uani 1 1 d . U . . .
Cl2 Cl 0.68155(6) 1.13151(14) 0.3955(4) 0.1447(13) Uani 1 1 d . U . . .
Cl3 Cl 0.53531(6) 1.09608(13) 0.7707(2) 0.1104(7) Uani 1 1 d . U . . .
Cl4 Cl 0.45311(3) 0.64116(15) 0.87255(13) 0.0883(5) Uani 1 1 d . U . . .
O1 O 0.58522(11) 0.3037(3) 0.5892(5) 0.0810(13) Uani 1 1 d . . . . .
N1 N 0.62570(10) 0.3898(3) 0.4954(4) 0.0535(9) Uani 1 1 d . . . . .
N2 N 0.70209(10) 0.4769(4) 0.4467(6) 0.0839(16) Uani 1 1 d . . . . .
C1 C 0.64012(9) 0.4734(3) 0.4684(4) 0.0489(10) Uani 1 1 d . . . . .
C2 C 0.62719(9) 0.5647(3) 0.5045(4) 0.0447(9) Uani 1 1 d . . . . .
C3 C 0.64051(9) 0.6579(3) 0.4724(4) 0.0446(9) Uani 1 1 d . . . . .
C4 C 0.62721(10) 0.7402(3) 0.5180(4) 0.0492(9) Uani 1 1 d . . . . .
C5 C 0.59942(10) 0.7357(3) 0.5932(4) 0.0479(9) Uani 1 1 d . . . . .
C6 C 0.58525(9) 0.6488(3) 0.6213(4) 0.0451(9) Uani 1 1 d . . . . .
C7 C 0.59929(9) 0.5615(3) 0.5785(4) 0.0470(9) Uani 1 1 d . . . . .
C8 C 0.58535(10) 0.4717(3) 0.6058(4) 0.0517(10) Uani 1 1 d . . . . .
H8 H 0.5670 0.4675 0.6537 0.062 Uiso 1 1 calc R . . . .
C9 C 0.59888(11) 0.3903(4) 0.5615(4) 0.0570(11) Uani 1 1 d . . . . .
C10 C 0.6014(2) 0.2182(5) 0.5523(8) 0.100(3) Uani 1 1 d . . . . .
H10A H 0.5934 0.2039 0.4815 0.150 Uiso 1 1 calc GR . . . .
H10B H 0.5957 0.1657 0.5991 0.150 Uiso 1 1 calc GR . . . .
H10C H 0.6260 0.2272 0.5513 0.150 Uiso 1 1 calc GR . . . .
C11 C 0.67186(11) 0.4585(3) 0.4016(5) 0.0580(11) Uani 1 1 d . . . . .
C12 C 0.73053(16) 0.4594(6) 0.3875(10) 0.106(3) Uani 1 1 d . U . . .
H12 H 0.7521 0.4710 0.4178 0.127 Uiso 1 1 calc R . . . .
C13 C 0.7292(3) 0.4264(7) 0.2887(10) 0.114(3) Uani 1 1 d . U . . .
H13 H 0.7495 0.4183 0.2501 0.137 Uiso 1 1 calc R . . . .
C14 C 0.6980(4) 0.4039(9) 0.2427(10) 0.139(4) Uani 1 1 d . U . . .
H14 H 0.6969 0.3794 0.1736 0.167 Uiso 1 1 calc R . . . .
C15 C 0.6679(2) 0.4187(7) 0.3016(7) 0.101(2) Uani 1 1 d . . . . .
H15 H 0.6463 0.4024 0.2748 0.121 Uiso 1 1 calc R . . . .
C16 C 0.66733(10) 0.6692(3) 0.3865(4) 0.0487(9) Uani 1 1 d . . . . .
C17 C 0.70043(11) 0.6985(4) 0.4116(5) 0.0583(11) Uani 1 1 d . . . . .
H17 H 0.7062 0.7111 0.4823 0.070 Uiso 1 1 calc R . . . .
C18 C 0.72497(12) 0.7094(4) 0.3334(6) 0.0689(15) Uani 1 1 d . . . . .
H18 H 0.7473 0.7285 0.3509 0.083 Uiso 1 1 calc R . . . .
C19 C 0.71626(15) 0.6919(4) 0.2304(6) 0.0757(17) Uani 1 1 d . . . . .
C20 C 0.68331(18) 0.6647(6) 0.2024(5) 0.087(2) Uani 1 1 d . . . . .
H20 H 0.6775 0.6547 0.1312 0.104 Uiso 1 1 calc R . . . .
C21 C 0.65934(13) 0.6527(5) 0.2813(5) 0.0682(14) Uani 1 1 d . . . . .
H21 H 0.6371 0.6330 0.2633 0.082 Uiso 1 1 calc R . . . .
C22 C 0.64100(11) 0.8376(3) 0.4877(5) 0.0556(11) Uani 1 1 d . . . . .
C23 C 0.65949(14) 0.8916(4) 0.5586(6) 0.0720(15) Uani 1 1 d . . . . .
H23 H 0.6635 0.8676 0.6269 0.086 Uiso 1 1 calc R . . . .
C24 C 0.67273(16) 0.9831(6) 0.5307(9) 0.096(3) Uani 1 1 d . . . . .
H24 H 0.6854 1.0197 0.5791 0.115 Uiso 1 1 calc R . . . .
C25 C 0.66614(15) 1.0163(5) 0.4292(9) 0.092(2) Uani 1 1 d . . . . .
C26 C 0.64795(16) 0.9656(5) 0.3573(8) 0.094(2) Uani 1 1 d . . . . .
H26 H 0.6438 0.9905 0.2895 0.112 Uiso 1 1 calc R . . . .
C27 C 0.63543(14) 0.8759(4) 0.3857(6) 0.0713(14) Uani 1 1 d . . . . .
H27 H 0.6230 0.8401 0.3360 0.086 Uiso 1 1 calc R . . . .
C28 C 0.58434(10) 0.8274(3) 0.6365(4) 0.0510(10) Uani 1 1 d . . . . .
C29 C 0.58679(14) 0.8489(4) 0.7426(5) 0.0654(13) Uani 1 1 d . . . . .
H29 H 0.5990 0.8074 0.7871 0.078 Uiso 1 1 calc R . . . .
C30 C 0.57172(15) 0.9304(4) 0.7860(6) 0.0740(15) Uani 1 1 d . . . . .
H30 H 0.5735 0.9436 0.8586 0.089 Uiso 1 1 calc R . . . .
C31 C 0.55398(14) 0.9918(4) 0.7187(6) 0.0727(15) Uani 1 1 d . . . . .
C32 C 0.55084(13) 0.9726(4) 0.6121(6) 0.0705(15) Uani 1 1 d . . . . .
H32 H 0.5388 1.0145 0.5675 0.085 Uiso 1 1 calc R . . . .
C33 C 0.56590(12) 0.8897(4) 0.5718(5) 0.0609(12) Uani 1 1 d . . . . .
H33 H 0.5636 0.8755 0.4996 0.073 Uiso 1 1 calc R . . . .
C34 C 0.55311(11) 0.6453(3) 0.6883(4) 0.0484(9) Uani 1 1 d . . . . .
C35 C 0.55286(12) 0.6141(4) 0.7923(5) 0.0621(12) Uani 1 1 d . . . . .
H35 H 0.5734 0.5935 0.8236 0.074 Uiso 1 1 calc R . . . .
C36 C 0.52246(14) 0.6127(5) 0.8516(5) 0.0715(14) Uani 1 1 d . . . . .
H36 H 0.5224 0.5918 0.9222 0.086 Uiso 1 1 calc R . . . .
C37 C 0.49186(11) 0.6741(4) 0.7002(5) 0.0590(12) Uani 1 1 d . . . . .
H37 H 0.4713 0.6947 0.6690 0.071 Uiso 1 1 calc R . . . .
C38 C 0.52238(10) 0.6749(4) 0.6427(4) 0.0541(10) Uani 1 1 d . . . . .
H38 H 0.5222 0.6956 0.5720 0.065 Uiso 1 1 calc R . . . .
C39 C 0.49231(12) 0.6431(4) 0.8027(5) 0.0624(13) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C19 1.750(6) . ?
Cl2 C25 1.755(7) . ?
Cl3 C31 1.741(6) . ?
Cl4 C39 1.751(5) . ?
O1 C9 1.356(6) . ?
O1 C10 1.416(8) . ?
N1 C1 1.329(6) . ?
N1 C9 1.327(7) . ?
N2 C11 1.323(7) . ?
N2 C12 1.349(10) . ?
C1 C2 1.433(6) . ?
C1 C11 1.500(6) . ?
C2 C3 1.447(6) . ?
C2 C7 1.424(6) . ?
C3 C4 1.374(6) . ?
C3 C16 1.504(6) . ?
C4 C5 1.431(6) . ?
C4 C22 1.500(6) . ?
C5 C6 1.369(6) . ?
C5 C28 1.499(6) . ?
C6 C7 1.429(6) . ?
C6 C34 1.501(6) . ?
C7 C8 1.399(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.361(7) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C15 1.378(11) . ?
C12 H12 0.9300 . ?
C12 C13 1.320(17) . ?
C13 H13 0.9300 . ?
C13 C14 1.376(17) . ?
C14 H14 0.9300 . ?
C14 C15 1.393(13) . ?
C15 H15 0.9300 . ?
C16 C17 1.380(6) . ?
C16 C21 1.373(8) . ?
C17 H17 0.9300 . ?
C17 C18 1.372(8) . ?
C18 H18 0.9300 . ?
C18 C19 1.356(10) . ?
C19 C20 1.375(9) . ?
C20 H20 0.9300 . ?
C20 C21 1.365(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.364(8) . ?
C22 C27 1.399(9) . ?
C23 H23 0.9300 . ?
C23 C24 1.412(10) . ?
C24 H24 0.9300 . ?
C24 C25 1.376(15) . ?
C25 C26 1.341(14) . ?
C26 H26 0.9300 . ?
C26 C27 1.380(9) . ?
C27 H27 0.9300 . ?
C28 C29 1.365(8) . ?
C28 C33 1.383(7) . ?
C29 H29 0.9300 . ?
C29 C30 1.383(8) . ?
C30 H30 0.9300 . ?
C30 C31 1.381(10) . ?
C31 C32 1.367(11) . ?
C32 H32 0.9300 . ?
C32 C33 1.383(8) . ?
C33 H33 0.9300 . ?
C34 C35 1.373(8) . ?
C34 C38 1.381(6) . ?
C35 H35 0.9300 . ?
C35 C36 1.392(8) . ?
C36 H36 0.9300 . ?
C36 C39 1.384(8) . ?
C37 H37 0.9300 . ?
C37 C38 1.383(6) . ?
C37 C39 1.354(8) . ?
C38 H38 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
C9 O1 C10 119.0(5) . . ?
C9 N1 C1 118.9(4) . . ?
C11 N2 C12 116.9(7) . . ?
N1 C1 C2 122.8(4) . . ?
N1 C1 C11 111.5(4) . . ?
C2 C1 C11 125.7(4) . . ?
C1 C2 C3 125.1(4) . . ?
C7 C2 C1 116.3(4) . . ?
C7 C2 C3 118.6(4) . . ?
C2 C3 C16 122.5(4) . . ?
C4 C3 C2 119.4(4) . . ?
C4 C3 C16 118.0(4) . . ?
C3 C4 C5 121.3(4) . . ?
C3 C4 C22 120.5(4) . . ?
C5 C4 C22 118.2(4) . . ?
C4 C5 C28 119.6(4) . . ?
C6 C5 C4 120.6(4) . . ?
C6 C5 C28 119.7(4) . . ?
C5 C6 C7 119.7(4) . . ?
C5 C6 C34 120.2(4) . . ?
C7 C6 C34 119.9(4) . . ?
C2 C7 C6 120.4(4) . . ?
C8 C7 C2 118.6(4) . . ?
C8 C7 C6 120.9(4) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 C7 119.3(4) . . ?
C9 C8 H8 120.4 . . ?
O1 C9 C8 118.5(4) . . ?
N1 C9 O1 117.4(4) . . ?
N1 C9 C8 124.0(4) . . ?
O1 C10 H10A 109.5 . . ?
O1 C10 H10B 109.5 . . ?
O1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 C1 117.3(5) . . ?
N2 C11 C15 124.3(6) . . ?
C15 C11 C1 118.1(5) . . ?
N2 C12 H12 118.5 . . ?
C13 C12 N2 123.1(8) . . ?
C13 C12 H12 118.5 . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.4(8) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 120.7 . . ?
C13 C14 C15 118.6(10) . . ?
C15 C14 H14 120.7 . . ?
C11 C15 C14 116.6(9) . . ?
C11 C15 H15 121.7 . . ?
C14 C15 H15 121.7 . . ?
C17 C16 C3 120.5(5) . . ?
C21 C16 C3 121.0(4) . . ?
C21 C16 C17 118.5(5) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.8(5) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 120.4 . . ?
C19 C18 C17 119.2(5) . . ?
C19 C18 H18 120.4 . . ?
C18 C19 Cl1 119.5(4) . . ?
C18 C19 C20 121.5(5) . . ?
C20 C19 Cl1 119.0(6) . . ?
C19 C20 H20 120.7 . . ?
C21 C20 C19 118.6(6) . . ?
C21 C20 H20 120.7 . . ?
C16 C21 H21 119.3 . . ?
C20 C21 C16 121.4(5) . . ?
C20 C21 H21 119.3 . . ?
C23 C22 C4 121.0(5) . . ?
C23 C22 C27 117.9(5) . . ?
C27 C22 C4 121.1(5) . . ?
C22 C23 H23 119.3 . . ?
C22 C23 C24 121.4(7) . . ?
C24 C23 H23 119.3 . . ?
C23 C24 H24 121.3 . . ?
C25 C24 C23 117.5(8) . . ?
C25 C24 H24 121.3 . . ?
C24 C25 Cl2 117.6(7) . . ?
C26 C25 Cl2 119.5(8) . . ?
C26 C25 C24 122.9(6) . . ?
C25 C26 H26 120.6 . . ?
C25 C26 C27 118.8(8) . . ?
C27 C26 H26 120.6 . . ?
C22 C27 H27 119.3 . . ?
C26 C27 C22 121.5(7) . . ?
C26 C27 H27 119.3 . . ?
C29 C28 C5 120.7(5) . . ?
C29 C28 C33 118.0(5) . . ?
C33 C28 C5 121.1(5) . . ?
C28 C29 H29 118.9 . . ?
C28 C29 C30 122.2(6) . . ?
C30 C29 H29 118.9 . . ?
C29 C30 H30 120.9 . . ?
C31 C30 C29 118.2(6) . . ?
C31 C30 H30 120.9 . . ?
C30 C31 Cl3 119.2(5) . . ?
C32 C31 Cl3 119.4(5) . . ?
C32 C31 C30 121.4(6) . . ?
C31 C32 H32 120.6 . . ?
C31 C32 C33 118.7(6) . . ?
C33 C32 H32 120.6 . . ?
C28 C33 C32 121.4(6) . . ?
C28 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?
C35 C34 C6 123.1(4) . . ?
C35 C34 C38 118.7(4) . . ?
C38 C34 C6 118.2(4) . . ?
C34 C35 H35 119.4 . . ?
C34 C35 C36 121.2(5) . . ?
C36 C35 H35 119.4 . . ?
C35 C36 H36 120.9 . . ?
C39 C36 C35 118.1(5) . . ?
C39 C36 H36 120.9 . . ?
C38 C37 H37 120.5 . . ?
C39 C37 H37 120.5 . . ?
C39 C37 C38 119.0(5) . . ?
C34 C38 C37 121.1(5) . . ?
C34 C38 H38 119.4 . . ?
C37 C38 H38 119.4 . . ?
C36 C39 Cl4 120.3(5) . . ?
C37 C39 Cl4 117.9(4) . . ?
C37 C39 C36 121.8(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
Cl1 C19 C20 C21 175.9(6) . . . . ?
Cl2 C25 C26 C27 -178.7(5) . . . . ?
Cl3 C31 C32 C33 179.8(4) . . . . ?
N1 C1 C2 C3 -176.0(4) . . . . ?
N1 C1 C2 C7 4.8(6) . . . . ?
N1 C1 C11 N2 -108.5(5) . . . . ?
N1 C1 C11 C15 65.8(7) . . . . ?
N2 C11 C15 C14 -4.7(12) . . . . ?
N2 C12 C13 C14 -3.0(14) . . . . ?
C1 N1 C9 O1 -178.7(5) . . . . ?
C1 N1 C9 C8 -1.4(7) . . . . ?
C1 C2 C3 C4 -176.0(4) . . . . ?
C1 C2 C3 C16 7.2(6) . . . . ?
C1 C2 C7 C6 178.3(4) . . . . ?
C1 C2 C7 C8 -3.6(6) . . . . ?
C1 C11 C15 C14 -178.7(8) . . . . ?
C2 C1 C11 N2 68.6(6) . . . . ?
C2 C1 C11 C15 -117.1(6) . . . . ?
C2 C3 C4 C5 -2.7(6) . . . . ?
C2 C3 C4 C22 178.9(4) . . . . ?
C2 C3 C16 C17 -110.8(5) . . . . ?
C2 C3 C16 C21 70.7(6) . . . . ?
C2 C7 C8 C9 0.3(6) . . . . ?
C3 C2 C7 C6 -1.0(6) . . . . ?
C3 C2 C7 C8 177.1(4) . . . . ?
C3 C4 C5 C6 -0.3(6) . . . . ?
C3 C4 C5 C28 -176.7(4) . . . . ?
C3 C4 C22 C23 -111.2(5) . . . . ?
C3 C4 C22 C27 68.6(6) . . . . ?
C3 C16 C17 C18 -179.7(5) . . . . ?
C3 C16 C21 C20 178.6(6) . . . . ?
C4 C3 C16 C17 72.4(6) . . . . ?
C4 C3 C16 C21 -106.1(6) . . . . ?
C4 C5 C6 C7 2.6(6) . . . . ?
C4 C5 C6 C34 -171.6(4) . . . . ?
C4 C5 C28 C29 -116.0(5) . . . . ?
C4 C5 C28 C33 67.8(5) . . . . ?
C4 C22 C23 C24 179.7(5) . . . . ?
C4 C22 C27 C26 179.8(5) . . . . ?
C5 C4 C22 C23 70.3(6) . . . . ?
C5 C4 C22 C27 -109.9(5) . . . . ?
C5 C6 C7 C2 -1.9(6) . . . . ?
C5 C6 C7 C8 -180.0(4) . . . . ?
C5 C6 C34 C35 -110.1(6) . . . . ?
C5 C6 C34 C38 70.0(6) . . . . ?
C5 C28 C29 C30 -176.8(5) . . . . ?
C5 C28 C33 C32 177.6(4) . . . . ?
C6 C5 C28 C29 67.7(6) . . . . ?
C6 C5 C28 C33 -108.6(5) . . . . ?
C6 C7 C8 C9 178.4(4) . . . . ?
C6 C34 C35 C36 179.6(5) . . . . ?
C6 C34 C38 C37 -179.6(4) . . . . ?
C7 C2 C3 C4 3.2(6) . . . . ?
C7 C2 C3 C16 -173.5(4) . . . . ?
C7 C6 C34 C35 75.6(6) . . . . ?
C7 C6 C34 C38 -104.2(5) . . . . ?
C7 C8 C9 O1 179.6(5) . . . . ?
C7 C8 C9 N1 2.4(8) . . . . ?
C9 N1 C1 C2 -2.3(7) . . . . ?
C9 N1 C1 C11 174.8(4) . . . . ?
C10 O1 C9 N1 3.9(9) . . . . ?
C10 O1 C9 C8 -173.5(7) . . . . ?
C11 N2 C12 C13 0.8(11) . . . . ?
C11 C1 C2 C3 7.2(7) . . . . ?
C11 C1 C2 C7 -172.0(4) . . . . ?
C12 N2 C11 C1 177.2(5) . . . . ?
C12 N2 C11 C15 3.3(10) . . . . ?
C12 C13 C14 C15 1.3(16) . . . . ?
C13 C14 C15 C11 2.3(15) . . . . ?
C16 C3 C4 C5 174.3(4) . . . . ?
C16 C3 C4 C22 -4.2(6) . . . . ?
C16 C17 C18 C19 0.7(8) . . . . ?
C17 C16 C21 C20 0.1(10) . . . . ?
C17 C18 C19 Cl1 -176.9(4) . . . . ?
C17 C18 C19 C20 0.8(10) . . . . ?
C18 C19 C20 C21 -1.8(12) . . . . ?
C19 C20 C21 C16 1.4(12) . . . . ?
C21 C16 C17 C18 -1.1(8) . . . . ?
C22 C4 C5 C6 178.2(4) . . . . ?
C22 C4 C5 C28 1.8(6) . . . . ?
C22 C23 C24 C25 0.3(9) . . . . ?
C23 C22 C27 C26 -0.4(8) . . . . ?
C23 C24 C25 Cl2 178.3(5) . . . . ?
C23 C24 C25 C26 0.0(10) . . . . ?
C24 C25 C26 C27 -0.5(10) . . . . ?
C25 C26 C27 C22 0.7(9) . . . . ?
C27 C22 C23 C24 -0.1(8) . . . . ?
C28 C5 C6 C7 179.0(4) . . . . ?
C28 C5 C6 C34 4.7(6) . . . . ?
C28 C29 C30 C31 -0.6(9) . . . . ?
C29 C28 C33 C32 1.2(7) . . . . ?
C29 C30 C31 Cl3 -179.0(5) . . . . ?
C29 C30 C31 C32 0.9(9) . . . . ?
C30 C31 C32 C33 -0.1(9) . . . . ?
C31 C32 C33 C28 -1.0(8) . . . . ?
C33 C28 C29 C30 -0.4(8) . . . . ?
C34 C6 C7 C2 172.3(4) . . . . ?
C34 C6 C7 C8 -5.8(6) . . . . ?
C34 C35 C36 C39 0.4(9) . . . . ?
C35 C34 C38 C37 0.6(7) . . . . ?
C35 C36 C39 Cl4 179.0(4) . . . . ?
C35 C36 C39 C37 -0.3(9) . . . . ?
C38 C34 C35 C36 -0.6(8) . . . . ?
C38 C37 C39 Cl4 -178.9(4) . . . . ?
C38 C37 C39 C36 0.4(8) . . . . ?
C39 C37 C38 C34 -0.6(8) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2019-09-23
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.370
_oxdiff_exptl_absorpt_empirical_full_min 0.579
####################################################################### 
# 
# 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_n190617a
_database_code_depnum_ccdc_archive 'CCDC 1970824'
_audit_update_record             
;
2019-12-08 deposited with the CCDC.	2020-03-11 downloaded from the CCDC.
;
_audit_creation_date             2019-06-18
_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         '2(C20 H22 Br Cl N2 Rh), 2(Cl), 4(H2 O)'
_chemical_formula_sum            'C40 H52 Br2 Cl4 N4 O4 Rh2'
_chemical_formula_weight         1160.29
_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'
Br Br -0.2901 2.4595 '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'
O O 0.0106 0.0060 '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           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y, z-1/2'

_cell_length_a                   29.056(6)
_cell_length_b                   9.526(2)
_cell_length_c                   33.069(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9153(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3895
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   0.597
_shelx_estimated_absorpt_T_min   0.547
_exptl_absorpt_coefficient_mu    2.744
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5311
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.1390 before and 0.0819 after correction. The Ratio of minimum to maximum transmission is 0.7122. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4640
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1938
_diffrn_reflns_av_unetI/netI     0.1360
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            47032
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         1.232
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4903
_reflns_number_total             8071
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.378
_refine_diff_density_min         -1.118
_refine_diff_density_rms         0.170
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         8071
_refine_ls_number_restraints     170
_refine_ls_R_factor_all          0.1615
_refine_ls_R_factor_gt           0.0935
_refine_ls_restrained_S_all      1.099
_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)+(0.0122P)²+104.6741P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1352
_refine_ls_wR_factor_ref         0.1588
_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, All O(H,H) groups
2. Rigid bond restraints
 C10, C2, C1, C6, C5, C7, C4, C8, C3, C9
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.004
 C24, C23, C22, C21, C25, C27, C28, C29, C30, C26
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.004
3. Uiso/Uaniso restraints and constraints
Uanis(C10) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C6) \\sim
Ueq, Uanis(C5) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C8)
\\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C9) \\sim Ueq: with sigma of 0.002 and
sigma for terminal atoms of 0.004
Uanis(C24) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C21)
\\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C28) \\sim Ueq,
Uanis(C29) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C26) \\sim Ueq: with sigma of
0.002 and sigma for terminal atoms of 0.004
4.a Riding coordinates:
 O4(H4A,H4B)
4.b Free rotating group:
 O1(H1A,H1B), O2(H2A,H2B), O3(H3A,H3B)
4.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C17(H17), C18(H18), C19(H19), C20(H20),
 C32(H32), C33(H33), C34(H34), C37(H37), C38(H38), C39(H39), C40(H40)
4.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), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C),
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.14160(3) 0.72057(10) 0.30817(3) 0.0240(2) Uani 1 1 d . . . . .
Rh2 Rh 0.35445(3) 0.20453(9) 0.04659(3) 0.0228(2) Uani 1 1 d . . . . .
Br1 Br 0.25788(5) 0.58220(15) 0.29488(4) 0.0386(3) Uani 1 1 d . . . . .
Br2 Br 0.24351(5) 0.06485(14) 0.01830(4) 0.0374(3) Uani 1 1 d . . . . .
Cl1 Cl 0.18763(12) 0.8581(4) 0.35375(9) 0.0384(8) Uani 1 1 d . . . . .
Cl2 Cl 0.29920(12) 0.3436(4) 0.08279(10) 0.0393(8) Uani 1 1 d . . . . .
Cl3 Cl 0.42239(15) 0.2623(6) 0.87863(15) 0.0831(15) Uani 1 1 d . . . . .
Cl4 Cl 0.41855(16) 0.7436(7) 0.12682(16) 0.0959(18) Uani 1 1 d . . . . .
O1 O 0.5008(5) 0.4975(11) 0.8798(5) 0.087(4) Uani 1 1 d . . . . .
H1A H 0.4810 0.4335 0.8755 0.130 Uiso 1 1 d G . . . .
H1B H 0.5266 0.4573 0.8762 0.130 Uiso 1 1 d G . . . .
O2 O 0.3188(4) 0.6318(13) 0.1347(3) 0.066(3) Uani 1 1 d . . . . .
H2A H 0.3421 0.6806 0.1283 0.100 Uiso 1 1 d G . . . .
H2B H 0.3110 0.5802 0.1149 0.100 Uiso 1 1 d G . . . .
O3 O 0.4964(5) 0.8467(17) 0.0636(4) 0.091(4) Uani 1 1 d . . . . .
H3A H 0.5228 0.8411 0.0746 0.136 Uiso 1 1 d G . . . .
H3B H 0.4777 0.8480 0.0834 0.136 Uiso 1 1 d G . . . .
O4 O 0.5004(4) 0.8778(12) 0.1794(4) 0.094(4) Uani 1 1 d . . . . .
H4A H 0.5250 0.8552 0.1671 0.141 Uiso 1 1 d R . . . .
H4B H 0.4787 0.8501 0.1641 0.141 Uiso 1 1 d R . . . .
N1 N 0.1903(3) 0.7529(11) 0.2599(3) 0.031(3) Uani 1 1 d . . . . .
N2 N 0.1198(3) 0.9064(11) 0.2803(3) 0.031(2) Uani 1 1 d . . . . .
N3 N 0.3145(3) 0.2356(10) -0.0084(3) 0.022(2) Uani 1 1 d . . . . .
N4 N 0.3811(4) 0.3873(10) 0.0221(3) 0.032(3) Uani 1 1 d . . . . .
C1 C 0.1334(5) 0.4922(15) 0.3069(5) 0.051(2) Uani 1 1 d . U . . .
C2 C 0.0963(5) 0.5592(15) 0.2878(5) 0.050(2) Uani 1 1 d . U . . .
C3 C 0.0727(5) 0.6406(15) 0.3165(5) 0.049(2) Uani 1 1 d . U . . .
C4 C 0.0976(5) 0.6319(15) 0.3526(5) 0.049(2) Uani 1 1 d . U . . .
C5 C 0.1355(5) 0.5372(15) 0.3464(5) 0.049(2) Uani 1 1 d . U . . .
C6 C 0.1613(5) 0.3807(16) 0.2878(5) 0.068(3) Uani 1 1 d . U . . .
H6A H 0.1728 0.4135 0.2623 0.101 Uiso 1 1 calc GR . . . .
H6B H 0.1425 0.2991 0.2836 0.101 Uiso 1 1 calc GR . . . .
H6C H 0.1866 0.3572 0.3051 0.101 Uiso 1 1 calc GR . . . .
C7 C 0.1661(5) 0.4941(17) 0.3797(5) 0.066(3) Uani 1 1 d . U . . .
H7A H 0.1917 0.4426 0.3689 0.099 Uiso 1 1 calc GR . . . .
H7B H 0.1493 0.4356 0.3982 0.099 Uiso 1 1 calc GR . . . .
H7C H 0.1771 0.5759 0.3936 0.099 Uiso 1 1 calc GR . . . .
C8 C 0.0833(5) 0.7016(17) 0.3926(5) 0.064(3) Uani 1 1 d . U . . .
H8A H 0.1102 0.7320 0.4069 0.096 Uiso 1 1 calc GR . . . .
H8B H 0.0666 0.6354 0.4088 0.096 Uiso 1 1 calc GR . . . .
H8C H 0.0640 0.7812 0.3869 0.096 Uiso 1 1 calc GR . . . .
C9 C 0.0281(5) 0.7163(16) 0.3101(5) 0.057(3) Uani 1 1 d . U . . .
H9A H 0.0274 0.7993 0.3266 0.086 Uiso 1 1 calc GR . . . .
H9B H 0.0030 0.6560 0.3175 0.086 Uiso 1 1 calc GR . . . .
H9C H 0.0252 0.7422 0.2822 0.086 Uiso 1 1 calc GR . . . .
C10 C 0.0780(5) 0.5374(17) 0.2450(5) 0.064(3) Uani 1 1 d . U . . .
H10A H 0.0676 0.6255 0.2342 0.096 Uiso 1 1 calc GR . . . .
H10B H 0.0527 0.4724 0.2456 0.096 Uiso 1 1 calc GR . . . .
H10C H 0.1020 0.5004 0.2281 0.096 Uiso 1 1 calc GR . . . .
C11 C 0.2307(4) 0.6915(13) 0.2535(4) 0.033(3) Uani 1 1 d . . . . .
C12 C 0.2547(4) 0.7033(13) 0.2175(4) 0.036(3) Uani 1 1 d . . . . .
H12 H 0.2824 0.6560 0.2139 0.043 Uiso 1 1 calc R . . . .
C13 C 0.2370(5) 0.7859(14) 0.1872(4) 0.040(4) Uani 1 1 d . . . . .
H13 H 0.2521 0.7936 0.1625 0.048 Uiso 1 1 calc R . . . .
C14 C 0.1969(5) 0.8562(14) 0.1940(4) 0.036(3) Uani 1 1 d . . . . .
H14 H 0.1849 0.9156 0.1743 0.044 Uiso 1 1 calc R . . . .
C15 C 0.1741(4) 0.8388(12) 0.2303(3) 0.022(3) Uani 1 1 d . . . . .
C16 C 0.1338(4) 0.9223(12) 0.2413(4) 0.026(3) Uani 1 1 d . . . . .
C17 C 0.1129(5) 1.0215(14) 0.2176(4) 0.040(4) Uani 1 1 d . . . . .
H17 H 0.1222 1.0315 0.1909 0.049 Uiso 1 1 calc R . . . .
C18 C 0.0786(5) 1.1062(15) 0.2323(5) 0.053(4) Uani 1 1 d . . . . .
H18 H 0.0636 1.1692 0.2154 0.064 Uiso 1 1 calc R . . . .
C19 C 0.0670(5) 1.0964(14) 0.2720(5) 0.046(4) Uani 1 1 d . . . . .
H19 H 0.0457 1.1574 0.2834 0.056 Uiso 1 1 calc R . . . .
C20 C 0.0880(4) 0.9923(13) 0.2953(4) 0.038(3) Uani 1 1 d . . . . .
H20 H 0.0795 0.9827 0.3222 0.045 Uiso 1 1 calc R . . . .
C21 C 0.3993(4) 0.0311(13) 0.0326(4) 0.0335(18) Uani 1 1 d . U . . .
C22 C 0.4215(4) 0.1200(13) 0.0606(4) 0.0366(19) Uani 1 1 d . U . . .
C23 C 0.3946(4) 0.1281(13) 0.0960(4) 0.0358(18) Uani 1 1 d . U . . .
C24 C 0.3561(4) 0.0345(13) 0.0910(4) 0.0342(18) Uani 1 1 d . U . . .
C25 C 0.3598(4) -0.0265(13) 0.0530(4) 0.0351(18) Uani 1 1 d . U . . .
C26 C 0.4162(5) -0.0104(15) -0.0076(4) 0.048(3) Uani 1 1 d . U . . .
H26A H 0.3907 -0.0192 -0.0258 0.072 Uiso 1 1 calc GR . . . .
H26B H 0.4319 -0.0988 -0.0057 0.072 Uiso 1 1 calc GR . . . .
H26C H 0.4370 0.0598 -0.0176 0.072 Uiso 1 1 calc GR . . . .
C27 C 0.4672(4) 0.1885(14) 0.0533(4) 0.046(3) Uani 1 1 d . U . . .
H27A H 0.4682 0.2249 0.0263 0.069 Uiso 1 1 calc GR . . . .
H27B H 0.4913 0.1205 0.0568 0.069 Uiso 1 1 calc GR . . . .
H27C H 0.4714 0.2638 0.0723 0.069 Uiso 1 1 calc GR . . . .
C28 C 0.4067(5) 0.2094(15) 0.1336(4) 0.049(3) Uani 1 1 d . U . . .
H28A H 0.4305 0.2759 0.1274 0.074 Uiso 1 1 calc GR . . . .
H28B H 0.4173 0.1459 0.1541 0.074 Uiso 1 1 calc GR . . . .
H28C H 0.3800 0.2584 0.1431 0.074 Uiso 1 1 calc GR . . . .
C29 C 0.3197(5) 0.0054(15) 0.1223(4) 0.046(3) Uani 1 1 d . U . . .
H29A H 0.3075 0.0926 0.1322 0.069 Uiso 1 1 calc GR . . . .
H29B H 0.3330 -0.0462 0.1444 0.069 Uiso 1 1 calc GR . . . .
H29C H 0.2953 -0.0487 0.1104 0.069 Uiso 1 1 calc GR . . . .
C30 C 0.3327(4) -0.1470(13) 0.0379(4) 0.043(3) Uani 1 1 d . U . . .
H30A H 0.3032 -0.1484 0.0510 0.064 Uiso 1 1 calc GR . . . .
H30B H 0.3488 -0.2326 0.0437 0.064 Uiso 1 1 calc GR . . . .
H30C H 0.3286 -0.1381 0.0092 0.064 Uiso 1 1 calc GR . . . .
C31 C 0.2741(4) 0.1807(11) -0.0189(4) 0.028(3) Uani 1 1 d . . . . .
C32 C 0.2533(4) 0.2069(14) -0.0563(4) 0.039(3) Uani 1 1 d . . . . .
H32 H 0.2252 0.1663 -0.0629 0.046 Uiso 1 1 calc R . . . .
C33 C 0.2755(5) 0.2942(14) -0.0827(4) 0.039(3) Uani 1 1 d . . . . .
H33 H 0.2628 0.3121 -0.1080 0.046 Uiso 1 1 calc R . . . .
C34 C 0.3168(4) 0.3559(13) -0.0720(4) 0.033(3) Uani 1 1 d . . . . .
H34 H 0.3320 0.4153 -0.0899 0.040 Uiso 1 1 calc R . . . .
C35 C 0.3350(4) 0.3283(11) -0.0348(3) 0.016(2) Uani 1 1 d . . . . .
C36 C 0.3738(4) 0.4056(13) -0.0180(4) 0.032(3) Uani 1 1 d . . . . .
C37 C 0.4016(5) 0.4960(16) -0.0403(4) 0.049(4) Uani 1 1 d . . . . .
H37 H 0.3983 0.5008 -0.0682 0.059 Uiso 1 1 calc R . . . .
C38 C 0.4336(6) 0.5773(17) -0.0216(5) 0.063(5) Uani 1 1 d . . . . .
H38 H 0.4522 0.6375 -0.0366 0.075 Uiso 1 1 calc R . . . .
C39 C 0.4381(5) 0.5694(15) 0.0198(5) 0.053(4) Uani 1 1 d . . . . .
H39 H 0.4586 0.6277 0.0334 0.063 Uiso 1 1 calc R . . . .
C40 C 0.4117(5) 0.4731(13) 0.0408(4) 0.039(4) Uani 1 1 d . . . . .
H40 H 0.4149 0.4670 0.0688 0.047 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 2.404(3) . ?
Rh1 N1 2.156(10) . ?
Rh1 N2 2.093(10) . ?
Rh1 C1 2.189(15) . ?
Rh1 C2 2.132(15) . ?
Rh1 C3 2.159(14) . ?
Rh1 C4 2.123(15) . ?
Rh1 C5 2.163(14) . ?
Rh2 Cl2 2.401(3) . ?
Rh2 N3 2.178(8) . ?
Rh2 N4 2.071(10) . ?
Rh2 C21 2.155(12) . ?
Rh2 C22 2.157(13) . ?
Rh2 C23 2.137(13) . ?
Rh2 C24 2.187(12) . ?
Rh2 C25 2.217(12) . ?
Br1 C11 1.892(12) . ?
Br2 C31 1.877(13) . ?
N1 C11 1.328(15) . ?
N1 C15 1.361(14) . ?
N2 C16 1.359(14) . ?
N2 C20 1.331(15) . ?
N3 C31 1.332(14) . ?
N3 C35 1.375(13) . ?
N4 C36 1.356(15) . ?
N4 C40 1.356(15) . ?
C1 C2 1.403(19) . ?
C1 C5 1.376(19) . ?
C1 C6 1.477(19) . ?
C2 C3 1.405(19) . ?
C2 C10 1.53(2) . ?
C3 C4 1.400(19) . ?
C3 C9 1.499(18) . ?
C4 C5 1.437(19) . ?
C4 C8 1.536(19) . ?
C5 C7 1.474(19) . ?
C11 C12 1.384(16) . ?
C12 C13 1.374(17) . ?
C13 C14 1.362(17) . ?
C14 C15 1.381(16) . ?
C15 C16 1.461(16) . ?
C16 C17 1.370(16) . ?
C17 C18 1.369(18) . ?
C18 C19 1.360(19) . ?
C19 C20 1.395(18) . ?
C21 C22 1.409(17) . ?
C21 C25 1.442(17) . ?
C21 C26 1.472(17) . ?
C22 C23 1.410(17) . ?
C22 C27 1.500(17) . ?
C23 C24 1.442(17) . ?
C23 C28 1.504(17) . ?
C24 C25 1.388(16) . ?
C24 C29 1.507(17) . ?
C25 C30 1.477(16) . ?
C31 C32 1.398(16) . ?
C32 C33 1.369(17) . ?
C33 C34 1.382(17) . ?
C34 C35 1.366(15) . ?
C35 C36 1.455(16) . ?
C36 C37 1.392(17) . ?
C37 C38 1.358(19) . ?
C38 C39 1.380(19) . ?
C39 C40 1.385(18) . ?

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 91.2(3) . . ?
N1 Rh1 C1 101.5(5) . . ?
N1 Rh1 C3 138.9(5) . . ?
N1 Rh1 C5 127.0(5) . . ?
N2 Rh1 Cl1 89.0(3) . . ?
N2 Rh1 N1 75.6(4) . . ?
N2 Rh1 C1 143.0(5) . . ?
N2 Rh1 C2 106.5(5) . . ?
N2 Rh1 C3 94.3(5) . . ?
N2 Rh1 C4 117.4(5) . . ?
N2 Rh1 C5 156.2(5) . . ?
C1 Rh1 Cl1 127.9(4) . . ?
C2 Rh1 Cl1 159.2(4) . . ?
C2 Rh1 N1 105.9(5) . . ?
C2 Rh1 C1 37.9(5) . . ?
C2 Rh1 C3 38.2(5) . . ?
C2 Rh1 C5 63.4(6) . . ?
C3 Rh1 Cl1 128.9(4) . . ?
C3 Rh1 C1 63.3(5) . . ?
C3 Rh1 C5 64.2(5) . . ?
C4 Rh1 Cl1 96.8(4) . . ?
C4 Rh1 N1 164.8(5) . . ?
C4 Rh1 C1 63.4(6) . . ?
C4 Rh1 C2 64.0(6) . . ?
C4 Rh1 C3 38.2(5) . . ?
C4 Rh1 C5 39.2(5) . . ?
C5 Rh1 Cl1 96.9(4) . . ?
C5 Rh1 C1 36.8(5) . . ?
N3 Rh2 Cl2 89.2(3) . . ?
N3 Rh2 C24 132.3(4) . . ?
N3 Rh2 C25 104.6(4) . . ?
N4 Rh2 Cl2 88.9(3) . . ?
N4 Rh2 N3 76.0(4) . . ?
N4 Rh2 C21 109.5(4) . . ?
N4 Rh2 C22 93.4(4) . . ?
N4 Rh2 C23 112.4(4) . . ?
N4 Rh2 C24 151.3(4) . . ?
N4 Rh2 C25 147.8(4) . . ?
C21 Rh2 Cl2 159.2(4) . . ?
C21 Rh2 N3 104.3(4) . . ?
C21 Rh2 C22 38.1(5) . . ?
C21 Rh2 C24 64.1(5) . . ?
C21 Rh2 C25 38.5(4) . . ?
C22 Rh2 Cl2 134.6(4) . . ?
C22 Rh2 N3 135.3(4) . . ?
C22 Rh2 C24 63.9(5) . . ?
C22 Rh2 C25 63.0(5) . . ?
C23 Rh2 Cl2 99.9(4) . . ?
C23 Rh2 N3 167.6(4) . . ?
C23 Rh2 C21 64.7(5) . . ?
C23 Rh2 C22 38.3(5) . . ?
C23 Rh2 C24 38.9(5) . . ?
C23 Rh2 C25 63.3(5) . . ?
C24 Rh2 Cl2 95.1(3) . . ?
C24 Rh2 C25 36.7(4) . . ?
C25 Rh2 Cl2 123.1(3) . . ?
C11 N1 Rh1 129.4(8) . . ?
C11 N1 C15 117.2(10) . . ?
C15 N1 Rh1 113.0(8) . . ?
C16 N2 Rh1 115.0(8) . . ?
C20 N2 Rh1 124.5(9) . . ?
C20 N2 C16 119.4(11) . . ?
C31 N3 Rh2 129.3(8) . . ?
C31 N3 C35 118.0(9) . . ?
C35 N3 Rh2 112.7(7) . . ?
C36 N4 Rh2 115.6(8) . . ?
C36 N4 C40 118.2(11) . . ?
C40 N4 Rh2 124.9(8) . . ?
C2 C1 Rh1 68.9(9) . . ?
C2 C1 C6 123.8(15) . . ?
C5 C1 Rh1 70.6(9) . . ?
C5 C1 C2 108.6(13) . . ?
C5 C1 C6 127.3(14) . . ?
C6 C1 Rh1 131.5(11) . . ?
C1 C2 Rh1 73.2(9) . . ?
C1 C2 C3 108.8(14) . . ?
C1 C2 C10 128.6(14) . . ?
C3 C2 Rh1 71.9(9) . . ?
C3 C2 C10 122.1(14) . . ?
C10 C2 Rh1 127.4(11) . . ?
C2 C3 Rh1 69.9(9) . . ?
C2 C3 C9 126.4(14) . . ?
C4 C3 Rh1 69.5(9) . . ?
C4 C3 C2 107.0(13) . . ?
C4 C3 C9 126.5(14) . . ?
C9 C3 Rh1 127.9(10) . . ?
C3 C4 Rh1 72.3(9) . . ?
C3 C4 C5 108.0(13) . . ?
C3 C4 C8 124.6(14) . . ?
C5 C4 Rh1 71.9(8) . . ?
C5 C4 C8 127.1(14) . . ?
C8 C4 Rh1 125.9(10) . . ?
C1 C5 Rh1 72.6(9) . . ?
C1 C5 C4 107.4(13) . . ?
C1 C5 C7 130.4(14) . . ?
C4 C5 Rh1 68.9(8) . . ?
C4 C5 C7 121.9(14) . . ?
C7 C5 Rh1 127.7(11) . . ?
N1 C11 Br1 119.8(9) . . ?
N1 C11 C12 123.1(11) . . ?
C12 C11 Br1 117.2(10) . . ?
C13 C12 C11 119.0(12) . . ?
C14 C13 C12 118.9(12) . . ?
C13 C14 C15 119.6(12) . . ?
N1 C15 C14 122.1(11) . . ?
N1 C15 C16 115.2(10) . . ?
C14 C15 C16 122.5(11) . . ?
N2 C16 C15 114.6(10) . . ?
N2 C16 C17 119.1(11) . . ?
C17 C16 C15 126.0(12) . . ?
C18 C17 C16 121.7(13) . . ?
C19 C18 C17 118.8(14) . . ?
C18 C19 C20 118.3(13) . . ?
N2 C20 C19 122.4(13) . . ?
C22 C21 Rh2 71.0(7) . . ?
C22 C21 C25 106.6(11) . . ?
C22 C21 C26 127.1(12) . . ?
C25 C21 Rh2 73.1(7) . . ?
C25 C21 C26 125.9(12) . . ?
C26 C21 Rh2 127.0(9) . . ?
C21 C22 Rh2 70.8(7) . . ?
C21 C22 C23 109.0(12) . . ?
C21 C22 C27 124.1(12) . . ?
C23 C22 Rh2 70.1(8) . . ?
C23 C22 C27 126.8(12) . . ?
C27 C22 Rh2 127.1(9) . . ?
C22 C23 Rh2 71.6(8) . . ?
C22 C23 C24 107.4(11) . . ?
C22 C23 C28 125.8(12) . . ?
C24 C23 Rh2 72.4(7) . . ?
C24 C23 C28 126.6(12) . . ?
C28 C23 Rh2 125.7(9) . . ?
C23 C24 Rh2 68.7(7) . . ?
C23 C24 C29 125.4(12) . . ?
C25 C24 Rh2 72.8(7) . . ?
C25 C24 C23 107.7(11) . . ?
C25 C24 C29 126.8(12) . . ?
C29 C24 Rh2 125.7(9) . . ?
C21 C25 Rh2 68.4(7) . . ?
C21 C25 C30 124.1(12) . . ?
C24 C25 Rh2 70.5(7) . . ?
C24 C25 C21 109.0(11) . . ?
C24 C25 C30 126.2(12) . . ?
C30 C25 Rh2 134.6(9) . . ?
N3 C31 Br2 118.6(9) . . ?
N3 C31 C32 122.8(12) . . ?
C32 C31 Br2 118.6(9) . . ?
C33 C32 C31 117.8(12) . . ?
C32 C33 C34 120.4(12) . . ?
C35 C34 C33 119.0(12) . . ?
N3 C35 C36 114.8(9) . . ?
C34 C35 N3 121.8(10) . . ?
C34 C35 C36 123.0(11) . . ?
N4 C36 C35 115.4(10) . . ?
N4 C36 C37 120.4(12) . . ?
C37 C36 C35 124.2(12) . . ?
C38 C37 C36 120.7(14) . . ?
C37 C38 C39 119.1(14) . . ?
C38 C39 C40 118.8(13) . . ?
N4 C40 C39 122.2(13) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_n181226b
_database_code_depnum_ccdc_archive 'CCDC 1970918'
_audit_update_record             
;
2019-12-08 deposited with the CCDC.	2020-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H25 Br N2'
_chemical_formula_weight         589.51

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   21.018(9)
_cell_length_b                   10.048(4)
_cell_length_c                   27.166(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5737(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2246
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      20.95

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_meas      NONE
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_F_000             2416
_exptl_transmission_factor_min   0.739
_exptl_transmission_factor_max   0.779
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    1.463
_shelx_estimated_absorpt_T_min   0.739
_shelx_estimated_absorpt_T_max   0.779
_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            33597
_diffrn_reflns_av_unetI/netI     0.2425
_diffrn_reflns_av_R_equivalents  0.2061
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.499
_diffrn_reflns_theta_max         26.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5953
_reflns_number_gt                2461
_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)+(0.0001P)²] 
 where P=(Fo²+2Fc²)/3 
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5953
_refine_ls_number_parameters     370
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1919
_refine_ls_R_factor_gt           0.0855
_refine_ls_wR_factor_ref         0.2298
_refine_ls_wR_factor_gt          0.1898
_refine_ls_goodness_of_fit_ref   0.771
_refine_ls_restrained_S_all      0.771
_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
Br1 Br 0.88747(3) 0.72376(6) 0.53031(3) 0.0666(3) Uani 1 1 d . . . . .
N1 N 0.87261(18) 0.5230(4) 0.46268(16) 0.0501(12) Uani 1 1 d . . . . .
N2 N 0.8207(2) 0.3957(5) 0.3600(2) 0.0591(13) Uani 1 1 d . . . . .
C1 C 0.9153(2) 0.6148(5) 0.4776(2) 0.0489(13) Uani 1 1 d . . . . .
C2 C 0.9736(2) 0.6352(5) 0.45698(19) 0.0481(13) Uani 1 1 d . . . . .
H2 H 0.9999 0.7035 0.4679 0.058 Uiso 1 1 calc R U . . .
C3 C 0.9928(2) 0.5504(5) 0.41877(19) 0.0449(13) Uani 1 1 d . . . . .
C4 C 0.9532(2) 0.4415(4) 0.40652(19) 0.0442(13) Uani 1 1 d . . . . .
C5 C 0.8903(2) 0.4405(5) 0.4274(2) 0.0456(13) Uani 1 1 d . . . . .
C6 C 0.8367(2) 0.3616(5) 0.4056(2) 0.0513(14) Uani 1 1 d . . . . .
C7 C 0.8064(3) 0.2635(6) 0.4319(3) 0.0691(18) Uani 1 1 d . . . . .
H7 H 0.8191 0.2429 0.4638 0.083 Uiso 1 1 calc R U . . .
C8 C 0.7566(3) 0.1961(6) 0.4101(3) 0.078(2) Uani 1 1 d . . . . .
H8 H 0.7353 0.1289 0.4269 0.094 Uiso 1 1 calc R U . . .
C9 C 0.7393(3) 0.2291(7) 0.3641(3) 0.078(2) Uani 1 1 d . . . . .
H9 H 0.7066 0.1840 0.3482 0.094 Uiso 1 1 calc R U . . .
C10 C 0.7709(3) 0.3305(7) 0.3411(3) 0.0698(18) Uani 1 1 d . . . . .
H10 H 0.7568 0.3559 0.3100 0.084 Uiso 1 1 calc R U . . .
C11 C 0.9751(2) 0.3400(5) 0.37416(19) 0.0450(13) Uani 1 1 d . . . . .
C12 C 0.9455(2) 0.2033(5) 0.3766(2) 0.0491(14) Uani 1 1 d . . . . .
C13 C 0.9497(2) 0.1356(5) 0.4205(2) 0.0588(16) Uani 1 1 d . . . . .
H13 H 0.9701 0.1758 0.4470 0.071 Uiso 1 1 calc R U . . .
C14 C 0.9242(3) 0.0082(6) 0.4263(3) 0.0736(19) Uani 1 1 d . . . . .
H14 H 0.9270 -0.0361 0.4563 0.088 Uiso 1 1 calc R U . . .
C15 C 0.8948(3) -0.0498(6) 0.3862(3) 0.0743(19) Uani 1 1 d . . . . .
H15 H 0.8777 -0.1348 0.3891 0.089 Uiso 1 1 calc R U . . .
C16 C 0.8906(2) 0.0150(6) 0.3432(3) 0.0680(18) Uani 1 1 d . . . . .
H16 H 0.8702 -0.0258 0.3169 0.082 Uiso 1 1 calc R U . . .
C17 C 0.9162(2) 0.1427(5) 0.3368(2) 0.0575(15) Uani 1 1 d . . . . .
H17 H 0.9135 0.1856 0.3065 0.069 Uiso 1 1 calc R U . . .
C18 C 1.0292(2) 0.3633(4) 0.34605(19) 0.0447(13) Uani 1 1 d . . . . .
C19 C 1.0495(2) 0.2677(5) 0.3079(2) 0.0507(15) Uani 1 1 d . . . . .
C20 C 1.0718(2) 0.1403(6) 0.3198(2) 0.0626(16) Uani 1 1 d . . . . .
H20 H 1.0752 0.1155 0.3527 0.075 Uiso 1 1 calc R U . . .
C21 C 1.0890(3) 0.0502(6) 0.2832(3) 0.074(2) Uani 1 1 d . . . . .
H21 H 1.1042 -0.0335 0.2920 0.089 Uiso 1 1 calc R U . . .
C22 C 1.0838(3) 0.0831(7) 0.2347(3) 0.082(2) Uani 1 1 d . . . . .
H22 H 1.0952 0.0229 0.2102 0.098 Uiso 1 1 calc R U . . .
C23 C 1.0610(3) 0.2088(7) 0.2226(3) 0.0744(19) Uani 1 1 d . . . . .
H23 H 1.0569 0.2322 0.1896 0.089 Uiso 1 1 calc R U . . .
C24 C 1.0446(3) 0.2982(6) 0.2579(2) 0.0589(15) Uani 1 1 d . . . . .
H24 H 1.0297 0.3816 0.2485 0.071 Uiso 1 1 calc R U . . .
C25 C 1.0660(2) 0.4816(5) 0.3553(2) 0.0468(13) Uani 1 1 d . . . . .
C26 C 1.1244(2) 0.5074(5) 0.3257(2) 0.0514(14) Uani 1 1 d . . . . .
C27 C 1.1782(3) 0.4267(6) 0.3300(3) 0.0726(18) Uani 1 1 d . . . . .
H27 H 1.1770 0.3508 0.3496 0.087 Uiso 1 1 calc R U . . .
C28 C 1.2339(3) 0.4610(7) 0.3047(3) 0.088(2) Uani 1 1 d . . . . .
H28 H 1.2699 0.4076 0.3074 0.106 Uiso 1 1 calc R U . . .
C29 C 1.2356(3) 0.5720(9) 0.2762(3) 0.092(2) Uani 1 1 d . . . . .
H29 H 1.2731 0.5966 0.2605 0.110 Uiso 1 1 calc R U . . .
C30 C 1.1816(3) 0.6481(8) 0.2704(3) 0.082(2) Uani 1 1 d . . . . .
H30 H 1.1822 0.7213 0.2495 0.099 Uiso 1 1 calc R U . . .
C31 C 1.1270(3) 0.6166(6) 0.2953(2) 0.0625(16) Uani 1 1 d . . . . .
H31 H 1.0911 0.6698 0.2916 0.075 Uiso 1 1 calc R U . . .
C32 C 1.0513(2) 0.5683(4) 0.3922(2) 0.0455(13) Uani 1 1 d . . . . .
C33 C 1.0962(2) 0.6783(5) 0.4069(2) 0.0484(13) Uani 1 1 d . . . . .
C34 C 1.0799(3) 0.8118(6) 0.4047(2) 0.0706(18) Uani 1 1 d . . . . .
H34 H 1.0400 0.8364 0.3930 0.085 Uiso 1 1 calc R U . . .
C35 C 1.1216(4) 0.9073(6) 0.4196(3) 0.088(2) Uani 1 1 d . . . . .
H35 H 1.1087 0.9958 0.4193 0.105 Uiso 1 1 calc R U . . .
C36 C 1.1811(4) 0.8772(8) 0.4346(3) 0.091(2) Uani 1 1 d . . . . .
H36 H 1.2097 0.9438 0.4433 0.109 Uiso 1 1 calc R U . . .
C37 C 1.1983(3) 0.7458(8) 0.4367(3) 0.081(2) Uani 1 1 d . . . . .
H37 H 1.2390 0.7232 0.4472 0.097 Uiso 1 1 calc R U . . .
C38 C 1.1562(3) 0.6457(6) 0.4236(2) 0.0603(16) Uani 1 1 d . . . . .
H38 H 1.1683 0.5569 0.4261 0.072 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C1 1.895(5) . ?
N1 C5 1.321(6) . ?
N1 C1 1.349(7) . ?
N2 C6 1.328(7) . ?
N2 C10 1.337(7) . ?
C1 C2 1.362(7) . ?
C2 C3 1.403(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.414(7) . ?
C3 C32 1.438(7) . ?
C4 C11 1.423(7) . ?
C4 C5 1.439(7) . ?
C5 C6 1.499(7) . ?
C6 C7 1.375(8) . ?
C7 C8 1.381(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.343(9) . ?
C8 H8 0.9300 . ?
C9 C10 1.366(9) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C18 1.389(7) . ?
C11 C12 1.509(7) . ?
C12 C13 1.376(8) . ?
C12 C17 1.385(7) . ?
C13 C14 1.397(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.383(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.341(9) . ?
C15 H15 0.9300 . ?
C16 C17 1.401(8) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C25 1.441(7) . ?
C18 C19 1.477(7) . ?
C19 C24 1.396(8) . ?
C19 C20 1.401(8) . ?
C20 C21 1.393(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.363(9) . ?
C21 H21 0.9300 . ?
C22 C23 1.390(9) . ?
C22 H22 0.9300 . ?
C23 C24 1.359(8) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C32 1.363(7) . ?
C25 C26 1.489(7) . ?
C26 C31 1.373(8) . ?
C26 C27 1.396(7) . ?
C27 C28 1.403(8) . ?
C27 H27 0.9300 . ?
C28 C29 1.358(10) . ?
C28 H28 0.9300 . ?
C29 C30 1.377(10) . ?
C29 H29 0.9300 . ?
C30 C31 1.370(8) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C33 1.507(7) . ?
C33 C38 1.378(7) . ?
C33 C34 1.386(8) . ?
C34 C35 1.359(9) . ?
C34 H34 0.9300 . ?
C35 C36 1.352(10) . ?
C35 H35 0.9300 . ?
C36 C37 1.369(10) . ?
C36 H36 0.9300 . ?
C37 C38 1.387(8) . ?
C37 H37 0.9300 . ?
C38 H38 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
C5 N1 C1 117.4(4) . . ?
C6 N2 C10 115.5(5) . . ?
N1 C1 C2 125.3(5) . . ?
N1 C1 Br1 114.6(4) . . ?
C2 C1 Br1 120.1(4) . . ?
C1 C2 C3 118.1(5) . . ?
C1 C2 H2 120.9 . . ?
C3 C2 H2 120.9 . . ?
C2 C3 C4 118.4(4) . . ?
C2 C3 C32 122.8(4) . . ?
C4 C3 C32 118.8(5) . . ?
C3 C4 C11 120.7(4) . . ?
C3 C4 C5 117.0(4) . . ?
C11 C4 C5 122.4(4) . . ?
N1 C5 C4 122.7(4) . . ?
N1 C5 C6 114.0(4) . . ?
C4 C5 C6 122.6(5) . . ?
N2 C6 C7 123.6(6) . . ?
N2 C6 C5 115.0(5) . . ?
C7 C6 C5 121.4(6) . . ?
C6 C7 C8 118.6(7) . . ?
C6 C7 H7 120.7 . . ?
C8 C7 H7 120.7 . . ?
C9 C8 C7 118.9(7) . . ?
C9 C8 H8 120.5 . . ?
C7 C8 H8 120.5 . . ?
C8 C9 C10 118.6(6) . . ?
C8 C9 H9 120.7 . . ?
C10 C9 H9 120.7 . . ?
N2 C10 C9 124.7(7) . . ?
N2 C10 H10 117.6 . . ?
C9 C10 H10 117.6 . . ?
C18 C11 C4 118.9(4) . . ?
C18 C11 C12 120.9(4) . . ?
C4 C11 C12 119.5(4) . . ?
C13 C12 C17 119.2(5) . . ?
C13 C12 C11 117.4(5) . . ?
C17 C12 C11 123.4(5) . . ?
C12 C13 C14 121.8(6) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 H13 119.1 . . ?
C15 C14 C13 117.9(6) . . ?
C15 C14 H14 121.0 . . ?
C13 C14 H14 121.0 . . ?
C16 C15 C14 120.8(6) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C15 C16 C17 121.9(6) . . ?
C15 C16 H16 119.1 . . ?
C17 C16 H16 119.1 . . ?
C12 C17 C16 118.4(6) . . ?
C12 C17 H17 120.8 . . ?
C16 C17 H17 120.8 . . ?
C11 C18 C25 118.9(5) . . ?
C11 C18 C19 120.9(4) . . ?
C25 C18 C19 120.2(5) . . ?
C24 C19 C20 116.8(5) . . ?
C24 C19 C18 121.2(5) . . ?
C20 C19 C18 121.9(6) . . ?
C21 C20 C19 121.1(6) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C22 C21 C20 120.8(6) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C21 C22 C23 118.5(6) . . ?
C21 C22 H22 120.7 . . ?
C23 C22 H22 120.7 . . ?
C24 C23 C22 121.4(7) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C23 C24 C19 121.5(6) . . ?
C23 C24 H24 119.2 . . ?
C19 C24 H24 119.2 . . ?
C32 C25 C18 122.2(5) . . ?
C32 C25 C26 118.2(4) . . ?
C18 C25 C26 119.5(5) . . ?
C31 C26 C27 118.9(5) . . ?
C31 C26 C25 119.7(5) . . ?
C27 C26 C25 121.3(5) . . ?
C26 C27 C28 119.5(6) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 H27 120.3 . . ?
C29 C28 C27 120.2(6) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C28 C29 C30 120.0(6) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C31 C30 C29 120.4(7) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C30 C31 C26 120.9(6) . . ?
C30 C31 H31 119.5 . . ?
C26 C31 H31 119.5 . . ?
C25 C32 C3 118.9(4) . . ?
C25 C32 C33 121.4(4) . . ?
C3 C32 C33 119.6(5) . . ?
C38 C33 C34 118.0(5) . . ?
C38 C33 C32 119.0(5) . . ?
C34 C33 C32 122.9(5) . . ?
C35 C34 C33 120.8(6) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C36 C35 C34 121.9(7) . . ?
C36 C35 H35 119.1 . . ?
C34 C35 H35 119.1 . . ?
C35 C36 C37 118.2(6) . . ?
C35 C36 H36 120.9 . . ?
C37 C36 H36 120.9 . . ?
C36 C37 C38 121.4(7) . . ?
C36 C37 H37 119.3 . . ?
C38 C37 H37 119.3 . . ?
C33 C38 C37 119.7(6) . . ?
C33 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?

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
C5 N1 C1 C2 4.8(8) . . . . ?
C5 N1 C1 Br1 -177.3(4) . . . . ?
N1 C1 C2 C3 -3.6(8) . . . . ?
Br1 C1 C2 C3 178.7(4) . . . . ?
C1 C2 C3 C4 -5.3(7) . . . . ?
C1 C2 C3 C32 175.8(5) . . . . ?
C2 C3 C4 C11 -169.3(5) . . . . ?
C32 C3 C4 C11 9.8(7) . . . . ?
C2 C3 C4 C5 11.9(7) . . . . ?
C32 C3 C4 C5 -169.1(5) . . . . ?
C1 N1 C5 C4 2.8(7) . . . . ?
C1 N1 C5 C6 -167.8(5) . . . . ?
C3 C4 C5 N1 -11.1(7) . . . . ?
C11 C4 C5 N1 170.1(5) . . . . ?
C3 C4 C5 C6 158.7(5) . . . . ?
C11 C4 C5 C6 -20.1(8) . . . . ?
C10 N2 C6 C7 1.9(8) . . . . ?
C10 N2 C6 C5 -176.9(4) . . . . ?
N1 C5 C6 N2 109.1(5) . . . . ?
C4 C5 C6 N2 -61.5(6) . . . . ?
N1 C5 C6 C7 -69.7(6) . . . . ?
C4 C5 C6 C7 119.6(6) . . . . ?
N2 C6 C7 C8 0.1(9) . . . . ?
C5 C6 C7 C8 178.8(5) . . . . ?
C6 C7 C8 C9 -0.4(10) . . . . ?
C7 C8 C9 C10 -1.5(10) . . . . ?
C6 N2 C10 C9 -4.0(8) . . . . ?
C8 C9 C10 N2 3.9(10) . . . . ?
C3 C4 C11 C18 -14.7(7) . . . . ?
C5 C4 C11 C18 164.1(5) . . . . ?
C3 C4 C11 C12 156.2(5) . . . . ?
C5 C4 C11 C12 -25.0(7) . . . . ?
C18 C11 C12 C13 110.8(6) . . . . ?
C4 C11 C12 C13 -59.9(7) . . . . ?
C18 C11 C12 C17 -67.6(7) . . . . ?
C4 C11 C12 C17 121.7(6) . . . . ?
C17 C12 C13 C14 -1.2(8) . . . . ?
C11 C12 C13 C14 -179.6(5) . . . . ?
C12 C13 C14 C15 0.7(9) . . . . ?
C13 C14 C15 C16 -0.5(9) . . . . ?
C14 C15 C16 C17 0.7(10) . . . . ?
C13 C12 C17 C16 1.3(8) . . . . ?
C11 C12 C17 C16 179.7(5) . . . . ?
C15 C16 C17 C12 -1.1(9) . . . . ?
C4 C11 C18 C25 8.2(7) . . . . ?
C12 C11 C18 C25 -162.6(5) . . . . ?
C4 C11 C18 C19 -172.9(5) . . . . ?
C12 C11 C18 C19 16.3(8) . . . . ?
C11 C18 C19 C24 109.5(6) . . . . ?
C25 C18 C19 C24 -71.6(7) . . . . ?
C11 C18 C19 C20 -67.5(7) . . . . ?
C25 C18 C19 C20 111.4(6) . . . . ?
C24 C19 C20 C21 1.0(8) . . . . ?
C18 C19 C20 C21 178.1(5) . . . . ?
C19 C20 C21 C22 -0.8(9) . . . . ?
C20 C21 C22 C23 0.1(9) . . . . ?
C21 C22 C23 C24 0.5(10) . . . . ?
C22 C23 C24 C19 -0.4(9) . . . . ?
C20 C19 C24 C23 -0.4(8) . . . . ?
C18 C19 C24 C23 -177.5(5) . . . . ?
C11 C18 C25 C32 3.2(8) . . . . ?
C19 C18 C25 C32 -175.7(5) . . . . ?
C11 C18 C25 C26 179.5(5) . . . . ?
C19 C18 C25 C26 0.6(7) . . . . ?
C32 C25 C26 C31 -67.5(7) . . . . ?
C18 C25 C26 C31 116.0(6) . . . . ?
C32 C25 C26 C27 109.1(6) . . . . ?
C18 C25 C26 C27 -67.4(7) . . . . ?
C31 C26 C27 C28 2.0(9) . . . . ?
C25 C26 C27 C28 -174.6(6) . . . . ?
C26 C27 C28 C29 0.1(11) . . . . ?
C27 C28 C29 C30 -2.8(12) . . . . ?
C28 C29 C30 C31 3.4(11) . . . . ?
C29 C30 C31 C26 -1.2(10) . . . . ?
C27 C26 C31 C30 -1.5(9) . . . . ?
C25 C26 C31 C30 175.3(5) . . . . ?
C18 C25 C32 C3 -8.0(8) . . . . ?
C26 C25 C32 C3 175.5(5) . . . . ?
C18 C25 C32 C33 169.5(5) . . . . ?
C26 C25 C32 C33 -6.9(7) . . . . ?
C2 C3 C32 C25 -179.5(5) . . . . ?
C4 C3 C32 C25 1.6(7) . . . . ?
C2 C3 C32 C33 3.0(7) . . . . ?
C4 C3 C32 C33 -176.0(5) . . . . ?
C25 C32 C33 C38 -60.4(7) . . . . ?
C3 C32 C33 C38 117.1(6) . . . . ?
C25 C32 C33 C34 120.2(6) . . . . ?
C3 C32 C33 C34 -62.3(8) . . . . ?
C38 C33 C34 C35 -1.1(10) . . . . ?
C32 C33 C34 C35 178.4(6) . . . . ?
C33 C34 C35 C36 3.2(12) . . . . ?
C34 C35 C36 C37 -2.8(12) . . . . ?
C35 C36 C37 C38 0.4(12) . . . . ?
C34 C33 C38 C37 -1.2(9) . . . . ?
C32 C33 C38 C37 179.3(6) . . . . ?
C36 C37 C38 C33 1.6(10) . . . . ?

_refine_diff_density_max         1.687
_refine_diff_density_min         -1.087
_refine_diff_density_rms         0.101

_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_n191212b
_database_code_depnum_ccdc_archive 'CCDC 1973309'
_audit_update_record             
;
2019-12-20 deposited with the CCDC.	2020-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H21 Br Cl N2 Rh'
_chemical_formula_weight         507.66

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'
Br Br -0.2901 2.4595 '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                   8.968(3)
_cell_length_b                   11.141(4)
_cell_length_c                   11.249(3)
_cell_angle_alpha                65.119(5)
_cell_angle_beta                 83.659(6)
_cell_angle_gamma                80.437(6)
_cell_volume                     1004.4(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3448
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      28.49

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            ORANGE
_exptl_crystal_density_meas      NONE
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_F_000             504
_exptl_transmission_factor_min   0.560
_exptl_transmission_factor_max   0.616
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    2.977
_shelx_estimated_absorpt_T_min   0.560
_shelx_estimated_absorpt_T_max   0.616
_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            6337
_diffrn_reflns_av_unetI/netI     0.0770
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.998
_diffrn_reflns_theta_max         26.497
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             4117
_reflns_number_gt                3473
_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)+(0.1278P)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         4117
_refine_ls_number_parameters     226
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0603
_refine_ls_wR_factor_ref         0.1917
_refine_ls_wR_factor_gt          0.1799
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.078
_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 0.20683(5) 0.35384(4) 0.29188(4) 0.0268(2) Uani 1 1 d . . . . .
Br1 Br 0.25165(19) 0.02339(11) 0.93386(8) 0.1032(5) Uani 1 1 d . . . . .
Cl1 Cl -0.06249(18) 0.40512(16) 0.30289(15) 0.0415(4) Uani 1 1 d . . . . .
N1 N 0.1836(6) 0.1549(5) 0.3380(4) 0.0299(10) Uani 1 1 d . . . . .
N2 N 0.2268(7) 0.0610(6) 0.6790(5) 0.0431(13) Uani 1 1 d . . . . .
C1 C 0.4264(8) 0.3589(7) 0.1958(6) 0.0394(14) Uani 1 1 d . . . . .
C2 C 0.3250(7) 0.4239(6) 0.0897(5) 0.0343(13) Uani 1 1 d . . . . .
C3 C 0.2428(7) 0.5341(6) 0.1061(6) 0.0361(13) Uani 1 1 d . . . . .
C4 C 0.2926(8) 0.5419(7) 0.2196(6) 0.0416(15) Uani 1 1 d . . . . .
C5 C 0.4147(7) 0.4368(7) 0.2691(6) 0.0389(14) Uani 1 1 d . . . . .
C6 C 0.5391(9) 0.2380(8) 0.2151(8) 0.058(2) Uani 1 1 d . . . . .
H6A H 0.6373 0.2643 0.1822 0.087 Uiso 1 1 d R U . . .
H6B H 0.5093 0.1914 0.1684 0.087 Uiso 1 1 d R U . . .
H6C H 0.5428 0.1803 0.3068 0.087 Uiso 1 1 d R U . . .
C7 C 0.3185(9) 0.3826(8) -0.0201(6) 0.0460(16) Uani 1 1 d . . . . .
H7A H 0.2242 0.4216 -0.0621 0.069 Uiso 1 1 d R U . . .
H7B H 0.3264 0.2871 0.0140 0.069 Uiso 1 1 d R U . . .
H7C H 0.4007 0.4128 -0.0828 0.069 Uiso 1 1 d R U . . .
C8 C 0.1201(9) 0.6312(7) 0.0227(7) 0.0525(18) Uani 1 1 d . . . . .
H8A H 0.0895 0.5970 -0.0349 0.079 Uiso 1 1 d R U . . .
H8B H 0.1570 0.7150 -0.0284 0.079 Uiso 1 1 d R U . . .
H8C H 0.0350 0.6438 0.0779 0.079 Uiso 1 1 d R U . . .
C9 C 0.2447(11) 0.6539(8) 0.2614(8) 0.064(2) Uani 1 1 d . . . . .
H9A H 0.2673 0.6245 0.3516 0.095 Uiso 1 1 d R U . . .
H9B H 0.1378 0.6814 0.2516 0.095 Uiso 1 1 d R U . . .
H9C H 0.2983 0.7278 0.2079 0.095 Uiso 1 1 d R U . . .
C10 C 0.5161(10) 0.4132(10) 0.3766(8) 0.065(2) Uani 1 1 d . . . . .
H10A H 0.4568 0.3969 0.4570 0.097 Uiso 1 1 d R U . . .
H10B H 0.5657 0.4906 0.3538 0.097 Uiso 1 1 d R U . . .
H10C H 0.5908 0.3372 0.3876 0.097 Uiso 1 1 d R U . . .
C11 C 0.1534(8) 0.1078(7) 0.2526(6) 0.0401(14) Uani 1 1 d . . . . .
H11 H 0.1394 0.1674 0.1658 0.048 Uiso 1 1 calc R U . . .
C12 C 0.1424(8) -0.0242(7) 0.2873(6) 0.0437(15) Uani 1 1 d . . . . .
H12 H 0.1230 -0.0534 0.2250 0.052 Uiso 1 1 calc R U . . .
C13 C 0.1607(9) -0.1131(7) 0.4168(7) 0.0464(16) Uani 1 1 d . . . . .
H13 H 0.1545 -0.2032 0.4431 0.056 Uiso 1 1 calc R U . . .
C14 C 0.1880(8) -0.0655(6) 0.5059(6) 0.0385(14) Uani 1 1 d . . . . .
H14 H 0.1997 -0.1235 0.5936 0.046 Uiso 1 1 calc R U . . .
C15 C 0.1983(7) 0.0695(6) 0.4648(5) 0.0320(12) Uani 1 1 d . . . . .
C16 C 0.2138(7) 0.1362(6) 0.5494(5) 0.0327(13) Uani 1 1 d . . . . .
C17 C 0.2050(7) 0.2749(6) 0.4886(5) 0.0314(12) Uani 1 1 d . . . . .
C18 C 0.1995(8) 0.3401(7) 0.5718(6) 0.0424(15) Uani 1 1 d . . . . .
H18 H 0.1889 0.4328 0.5377 0.051 Uiso 1 1 calc R U . . .
C19 C 0.2102(10) 0.2647(8) 0.7056(7) 0.0518(19) Uani 1 1 d . . . . .
H19 H 0.2052 0.3053 0.7635 0.062 Uiso 1 1 calc R U . . .
C20 C 0.2281(10) 0.1288(7) 0.7496(6) 0.0513(18) Uani 1 1 d . . . . .


_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 C17 2.007(6) . ?
Rh1 N1 2.094(5) . ?
Rh1 C1 2.137(7) . ?
Rh1 C4 2.146(7) . ?
Rh1 C5 2.159(6) . ?
Rh1 C3 2.245(6) . ?
Rh1 C2 2.270(6) . ?
Rh1 Cl1 2.3896(18) . ?
Br1 C20 1.920(6) . ?
N1 C11 1.342(7) . ?
N1 C15 1.348(7) . ?
N2 C20 1.309(9) . ?
N2 C16 1.348(8) . ?
C1 C5 1.414(9) . ?
C1 C2 1.438(8) . ?
C1 C6 1.494(10) . ?
C2 C3 1.395(9) . ?
C2 C7 1.498(8) . ?
C3 C4 1.438(9) . ?
C3 C8 1.497(9) . ?
C4 C5 1.428(9) . ?
C4 C9 1.495(9) . ?
C5 C10 1.501(9) . ?
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 C12 1.371(9) . ?
C11 H11 0.9300 . ?
C12 C13 1.384(9) . ?
C12 H12 0.9300 . ?
C13 C14 1.375(9) . ?
C13 H13 0.9300 . ?
C14 C15 1.391(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.462(8) . ?
C16 C17 1.394(8) . ?
C17 C18 1.398(8) . ?
C18 C19 1.386(9) . ?
C18 H18 0.9300 . ?
C19 C20 1.368(11) . ?
C19 H19 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
C17 Rh1 N1 78.6(2) . . ?
C17 Rh1 C1 115.2(2) . . ?
N1 Rh1 C1 98.5(2) . . ?
C17 Rh1 C4 108.0(2) . . ?
N1 Rh1 C4 163.2(2) . . ?
C1 Rh1 C4 64.7(3) . . ?
C17 Rh1 C5 93.6(2) . . ?
N1 Rh1 C5 127.2(2) . . ?
C1 Rh1 C5 38.4(2) . . ?
C4 Rh1 C5 38.8(3) . . ?
C17 Rh1 C3 145.7(2) . . ?
N1 Rh1 C3 135.2(2) . . ?
C1 Rh1 C3 62.6(2) . . ?
C4 Rh1 C3 38.1(2) . . ?
C5 Rh1 C3 63.1(2) . . ?
C17 Rh1 C2 153.1(2) . . ?
N1 Rh1 C2 103.9(2) . . ?
C1 Rh1 C2 37.9(2) . . ?
C4 Rh1 C2 63.0(2) . . ?
C5 Rh1 C2 63.1(2) . . ?
C3 Rh1 C2 36.0(2) . . ?
C17 Rh1 Cl1 89.30(18) . . ?
N1 Rh1 Cl1 89.55(15) . . ?
C1 Rh1 Cl1 155.21(17) . . ?
C4 Rh1 Cl1 105.7(2) . . ?
C5 Rh1 Cl1 142.97(19) . . ?
C3 Rh1 Cl1 95.36(17) . . ?
C2 Rh1 Cl1 117.36(16) . . ?
C11 N1 C15 118.4(5) . . ?
C11 N1 Rh1 125.4(4) . . ?
C15 N1 Rh1 116.1(4) . . ?
C20 N2 C16 114.6(6) . . ?
C5 C1 C2 108.9(6) . . ?
C5 C1 C6 125.5(6) . . ?
C2 C1 C6 125.3(6) . . ?
C5 C1 Rh1 71.6(4) . . ?
C2 C1 Rh1 76.1(4) . . ?
C6 C1 Rh1 124.2(5) . . ?
C3 C2 C1 106.9(5) . . ?
C3 C2 C7 127.8(6) . . ?
C1 C2 C7 125.2(6) . . ?
C3 C2 Rh1 71.0(3) . . ?
C1 C2 Rh1 66.0(3) . . ?
C7 C2 Rh1 130.4(5) . . ?
C2 C3 C4 109.3(5) . . ?
C2 C3 C8 127.2(6) . . ?
C4 C3 C8 123.5(6) . . ?
C2 C3 Rh1 73.0(3) . . ?
C4 C3 Rh1 67.2(3) . . ?
C8 C3 Rh1 125.4(5) . . ?
C5 C4 C3 107.0(5) . . ?
C5 C4 C9 126.4(7) . . ?
C3 C4 C9 125.6(7) . . ?
C5 C4 Rh1 71.1(4) . . ?
C3 C4 Rh1 74.6(4) . . ?
C9 C4 Rh1 128.1(5) . . ?
C1 C5 C4 107.4(5) . . ?
C1 C5 C10 125.4(7) . . ?
C4 C5 C10 127.2(7) . . ?
C1 C5 Rh1 69.9(4) . . ?
C4 C5 Rh1 70.1(4) . . ?
C10 C5 Rh1 126.4(5) . . ?
C1 C6 H6A 109.6 . . ?
C1 C6 H6B 109.2 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.6 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.4 . . ?
C2 C7 H7B 109.6 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.4 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.6 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.4 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.4 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.4 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 C12 123.1(6) . . ?
N1 C11 H11 118.4 . . ?
C12 C11 H11 118.4 . . ?
C11 C12 C13 118.7(6) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 H12 120.6 . . ?
C14 C13 C12 118.7(6) . . ?
C14 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
C13 C14 C15 119.9(6) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
N1 C15 C14 121.0(5) . . ?
N1 C15 C16 112.8(5) . . ?
C14 C15 C16 126.1(5) . . ?
N2 C16 C17 125.6(6) . . ?
N2 C16 C15 118.1(6) . . ?
C17 C16 C15 116.2(5) . . ?
C16 C17 C18 116.1(5) . . ?
C16 C17 Rh1 115.2(4) . . ?
C18 C17 Rh1 128.7(5) . . ?
C19 C18 C17 119.2(6) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C20 C19 C18 117.8(6) . . ?
C20 C19 H19 121.1 . . ?
C18 C19 H19 121.1 . . ?
N2 C20 C19 126.5(6) . . ?
N2 C20 Br1 115.3(5) . . ?
C19 C20 Br1 118.1(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
C5 C1 C2 C3 -5.2(7) . . . . ?
C6 C1 C2 C3 -178.3(7) . . . . ?
Rh1 C1 C2 C3 59.5(5) . . . . ?
C5 C1 C2 C7 171.6(6) . . . . ?
C6 C1 C2 C7 -1.5(11) . . . . ?
Rh1 C1 C2 C7 -123.7(6) . . . . ?
C5 C1 C2 Rh1 -64.7(4) . . . . ?
C6 C1 C2 Rh1 122.2(8) . . . . ?
C1 C2 C3 C4 1.2(7) . . . . ?
C7 C2 C3 C4 -175.5(6) . . . . ?
Rh1 C2 C3 C4 57.6(4) . . . . ?
C1 C2 C3 C8 -178.2(6) . . . . ?
C7 C2 C3 C8 5.0(11) . . . . ?
Rh1 C2 C3 C8 -121.9(7) . . . . ?
C1 C2 C3 Rh1 -56.3(4) . . . . ?
C7 C2 C3 Rh1 126.9(7) . . . . ?
C2 C3 C4 C5 3.1(7) . . . . ?
C8 C3 C4 C5 -177.4(6) . . . . ?
Rh1 C3 C4 C5 64.2(4) . . . . ?
C2 C3 C4 C9 172.8(7) . . . . ?
C8 C3 C4 C9 -7.7(11) . . . . ?
Rh1 C3 C4 C9 -126.1(8) . . . . ?
C2 C3 C4 Rh1 -61.1(5) . . . . ?
C8 C3 C4 Rh1 118.4(6) . . . . ?
C2 C1 C5 C4 7.1(7) . . . . ?
C6 C1 C5 C4 -179.8(7) . . . . ?
Rh1 C1 C5 C4 -60.4(4) . . . . ?
C2 C1 C5 C10 -171.4(7) . . . . ?
C6 C1 C5 C10 1.7(12) . . . . ?
Rh1 C1 C5 C10 121.0(7) . . . . ?
C2 C1 C5 Rh1 67.6(5) . . . . ?
C6 C1 C5 Rh1 -119.3(7) . . . . ?
C3 C4 C5 C1 -6.3(7) . . . . ?
C9 C4 C5 C1 -175.8(7) . . . . ?
Rh1 C4 C5 C1 60.3(4) . . . . ?
C3 C4 C5 C10 172.2(7) . . . . ?
C9 C4 C5 C10 2.7(11) . . . . ?
Rh1 C4 C5 C10 -121.2(7) . . . . ?
C3 C4 C5 Rh1 -66.6(4) . . . . ?
C9 C4 C5 Rh1 123.9(7) . . . . ?
C15 N1 C11 C12 -2.5(10) . . . . ?
Rh1 N1 C11 C12 178.6(5) . . . . ?
N1 C11 C12 C13 1.1(11) . . . . ?
C11 C12 C13 C14 0.5(11) . . . . ?
C12 C13 C14 C15 -0.6(11) . . . . ?
C11 N1 C15 C14 2.3(9) . . . . ?
Rh1 N1 C15 C14 -178.7(5) . . . . ?
C11 N1 C15 C16 -173.5(5) . . . . ?
Rh1 N1 C15 C16 5.5(7) . . . . ?
C13 C14 C15 N1 -0.8(10) . . . . ?
C13 C14 C15 C16 174.4(7) . . . . ?
C20 N2 C16 C17 1.2(10) . . . . ?
C20 N2 C16 C15 -174.8(6) . . . . ?
N1 C15 C16 N2 178.9(6) . . . . ?
C14 C15 C16 N2 3.4(10) . . . . ?
N1 C15 C16 C17 2.5(8) . . . . ?
C14 C15 C16 C17 -173.0(6) . . . . ?
N2 C16 C17 C18 -4.3(10) . . . . ?
C15 C16 C17 C18 171.8(6) . . . . ?
N2 C16 C17 Rh1 174.3(5) . . . . ?
C15 C16 C17 Rh1 -9.6(7) . . . . ?
C16 C17 C18 C19 2.9(10) . . . . ?
Rh1 C17 C18 C19 -175.4(6) . . . . ?
C17 C18 C19 C20 1.0(12) . . . . ?
C16 N2 C20 C19 3.6(12) . . . . ?
C16 N2 C20 Br1 -178.5(5) . . . . ?
C18 C19 C20 N2 -4.7(14) . . . . ?
C18 C19 C20 Br1 177.4(6) . . . . ?

_refine_diff_density_max         1.426
_refine_diff_density_min         -2.606
_refine_diff_density_rms         0.200

_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_a190508a_sq
_database_code_depnum_ccdc_archive 'CCDC 1973311'
_audit_update_record             
;
2019-12-20 deposited with the CCDC.	2020-03-11 downloaded from the CCDC.
;
_audit_creation_date             2019-05-10
_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         'C34 H31 Br Cl N2 Rh'
_chemical_formula_sum            'C34 H31 Br Cl N2 Rh'
_chemical_formula_weight         685.88
_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'
Br Br -0.2901 2.4595 '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      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                   11.4817(8)
_cell_length_b                   20.8558(13)
_cell_length_c                   14.9780(10)
_cell_angle_alpha                90
_cell_angle_beta                 111.615(8)
_cell_angle_gamma                90
_cell_volume                     3334.4(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5255
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.3470
_cell_measurement_theta_min      2.1710
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.814
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75041
_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            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_unetI/netI     0.0778
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14848
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.006
_diffrn_reflns_theta_max         25.006
_diffrn_reflns_theta_min         2.731
_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 0.999
_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    -34.00   7.00   1.00   30.06    --   11.16 -38.00  60.00   41
  2  ω     -8.00  30.00   1.00   30.06    --  -11.24 -99.00  60.00   38
  3  ω    -52.00  69.00   1.00   30.06    --  -11.24  19.00  30.00  121
;
_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      0.0165293000
_diffrn_orient_matrix_UB_12      0.0329286000
_diffrn_orient_matrix_UB_13      0.0063160000
_diffrn_orient_matrix_UB_21      -0.0561985000
_diffrn_orient_matrix_UB_22      0.0067697000
_diffrn_orient_matrix_UB_23      0.0075554000
_diffrn_orient_matrix_UB_31      0.0313353000
_diffrn_orient_matrix_UB_32      -0.0051481000
_diffrn_orient_matrix_UB_33      0.0499863000
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4315
_reflns_number_total             5875
_reflns_odcompleteness_completeness 99.94
_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.
 
 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         1.022
_refine_diff_density_min         -1.036
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         5875
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0429
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0355P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.1055
_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(C24) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C23)
\\sim Ueq, Uanis(C7) \\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), C18(H18), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27),
 C19(H19), C15(H15), C32(H32), C13(H13), C30(H30), C33(H33), C34(H34), C14(H14),
  C31(H31)
3.b Fitted hexagon refined as free rotating group:
 C22(C23,C24,C25,C26,C27)
3.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C6(H6A,H6B,H6C), C10(H10A,H10B,H10C), C9(H9A,H9B,H9C),
 C8(H8A,H8B,H8C)
;
_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
Rh1 Rh 0.83889(3) 0.69505(2) 0.30501(2) 0.03223(12) Uani 1 1 d . . . . .
Br1 Br 0.24591(6) 0.56083(4) 0.17157(6) 0.0929(3) Uani 1 1 d . . . . .
Cl1 Cl 1.01373(11) 0.72663(7) 0.26124(8) 0.0507(3) Uani 1 1 d . . . . .
N2 N 0.7625(3) 0.64311(18) 0.1727(2) 0.0356(8) Uani 1 1 d . . . . .
N1 N 0.4548(4) 0.6120(2) 0.1516(3) 0.0476(10) Uani 1 1 d . . . . .
C28 C 0.7403(4) 0.7740(2) 0.2342(3) 0.0351(10) Uani 1 1 d . . . . .
C29 C 0.8138(4) 0.8342(2) 0.2392(3) 0.0345(10) Uani 1 1 d . . . . .
C17 C 0.5291(4) 0.7209(2) 0.1812(3) 0.0379(11) Uani 1 1 d . . . . .
C12 C 0.8455(4) 0.6136(2) 0.1430(3) 0.0413(11) Uani 1 1 d . . . . .
H12 H 0.9305 0.6201 0.1774 0.050 Uiso 1 1 calc R . . . .
C21 C 0.6149(4) 0.7751(2) 0.1859(3) 0.0371(10) Uani 1 1 d . . . . .
C18 C 0.4223(4) 0.7352(3) 0.2021(3) 0.0482(12) Uani 1 1 d . . . . .
H18 H 0.4098 0.7770 0.2184 0.058 Uiso 1 1 calc R . . . .
C4 C 0.9334(4) 0.7107(3) 0.4576(3) 0.0450(12) Uani 1 1 d . . . . .
C11 C 0.6399(4) 0.6321(2) 0.1234(3) 0.0395(11) Uani 1 1 d . . . . .
C22 C 0.5461(3) 0.83541(14) 0.1386(2) 0.0443(12) Uani 1 1 d . . . . .
C23 C 0.5519(3) 0.89144(18) 0.19030(19) 0.0688(16) Uani 1 1 d G U . . .
H23 H 0.5990 0.8926 0.2558 0.083 Uiso 1 1 calc R . . . .
C24 C 0.4875(4) 0.94576(15) 0.1441(3) 0.092(2) Uani 1 1 d G U . . .
H24 H 0.4915 0.9832 0.1787 0.111 Uiso 1 1 calc R . . . .
C25 C 0.4172(3) 0.94405(16) 0.0462(3) 0.0838(19) Uani 1 1 d G U . . .
H25 H 0.3742 0.9804 0.0153 0.101 Uiso 1 1 calc R . . . .
C26 C 0.4114(3) 0.8880(2) -0.00557(19) 0.0725(17) Uani 1 1 d G U . . .
H26 H 0.3643 0.8869 -0.0711 0.087 Uiso 1 1 calc R . . . .
C27 C 0.4758(3) 0.83369(16) 0.0406(2) 0.0576(14) Uani 1 1 d G . . . .
H27 H 0.4718 0.7962 0.0060 0.069 Uiso 1 1 calc R . . . .
C5 C 0.8004(4) 0.7095(2) 0.4353(3) 0.0376(11) Uani 1 1 d . . . . .
C1 C 0.7579(4) 0.6476(2) 0.3973(3) 0.0362(10) Uani 1 1 d . . . . .
C16 C 0.5408(4) 0.6582(2) 0.1561(3) 0.0393(11) Uani 1 1 d . . . . .
C2 C 0.8657(5) 0.6098(2) 0.4025(3) 0.0447(12) Uani 1 1 d . . . . .
C20 C 0.3587(5) 0.6283(3) 0.1732(4) 0.0548(13) Uani 1 1 d . . . . .
C19 C 0.3365(5) 0.6891(3) 0.1991(4) 0.0544(13) Uani 1 1 d . . . . .
H19 H 0.2664 0.6983 0.2139 0.065 Uiso 1 1 calc R . . . .
C15 C 0.6015(5) 0.5929(3) 0.0419(3) 0.0533(13) Uani 1 1 d . . . . .
H15 H 0.5164 0.5867 0.0077 0.064 Uiso 1 1 calc R . . . .
C32 C 0.9398(5) 0.9508(3) 0.2473(4) 0.0588(14) Uani 1 1 d . . . . .
H32 H 0.9811 0.9895 0.2495 0.071 Uiso 1 1 calc R . . . .
C3 C 0.9706(5) 0.6472(3) 0.4395(3) 0.0510(13) Uani 1 1 d . . . . .
C13 C 0.8105(5) 0.5739(3) 0.0634(3) 0.0580(14) Uani 1 1 d . . . . .
H13 H 0.8710 0.5542 0.0452 0.070 Uiso 1 1 calc R . . . .
C7 C 0.8570(5) 0.5403(3) 0.3743(4) 0.0652(15) Uani 1 1 d . U . . .
H7A H 0.7918 0.5349 0.3124 0.098 Uiso 1 1 calc GR . . . .
H7B H 0.8382 0.5151 0.4210 0.098 Uiso 1 1 calc GR . . . .
H7C H 0.9354 0.5266 0.3716 0.098 Uiso 1 1 calc GR . . . .
C30 C 0.8624(4) 0.8695(2) 0.3231(3) 0.0481(12) Uani 1 1 d . . . . .
H30 H 0.8533 0.8540 0.3784 0.058 Uiso 1 1 calc R . . . .
C6 C 0.6311(4) 0.6210(3) 0.3803(3) 0.0527(13) Uani 1 1 d . . . . .
H6A H 0.5700 0.6547 0.3588 0.079 Uiso 1 1 calc GR . . . .
H6B H 0.6296 0.6032 0.4389 0.079 Uiso 1 1 calc GR . . . .
H6C H 0.6119 0.5882 0.3321 0.079 Uiso 1 1 calc GR . . . .
C33 C 0.8930(5) 0.9159(3) 0.1641(3) 0.0653(16) Uani 1 1 d . . . . .
H33 H 0.9025 0.9313 0.1089 0.078 Uiso 1 1 calc R . . . .
C34 C 0.8325(5) 0.8589(3) 0.1607(3) 0.0527(14) Uani 1 1 d . . . . .
H34 H 0.8031 0.8362 0.1033 0.063 Uiso 1 1 calc R . . . .
C10 C 0.7200(5) 0.7607(2) 0.4535(3) 0.0540(13) Uani 1 1 d . . . . .
H10A H 0.7654 0.8004 0.4676 0.081 Uiso 1 1 calc GR . . . .
H10B H 0.6980 0.7485 0.5071 0.081 Uiso 1 1 calc GR . . . .
H10C H 0.6452 0.7658 0.3975 0.081 Uiso 1 1 calc GR . . . .
C14 C 0.6864(6) 0.5638(3) 0.0119(3) 0.0636(16) Uani 1 1 d . . . . .
H14 H 0.6606 0.5378 -0.0422 0.076 Uiso 1 1 calc R . . . .
C9 C 1.0237(5) 0.7626(3) 0.5094(3) 0.0688(17) Uani 1 1 d . . . . .
H9A H 1.0829 0.7694 0.4787 0.103 Uiso 1 1 calc GR . . . .
H9B H 1.0675 0.7501 0.5750 0.103 Uiso 1 1 calc GR . . . .
H9C H 0.9785 0.8016 0.5077 0.103 Uiso 1 1 calc GR . . . .
C8 C 1.1034(5) 0.6279(4) 0.4595(4) 0.085(2) Uani 1 1 d . . . . .
H8A H 1.1047 0.5915 0.4206 0.128 Uiso 1 1 calc GR . . . .
H8B H 1.1434 0.6168 0.5261 0.128 Uiso 1 1 calc GR . . . .
H8C H 1.1475 0.6629 0.4446 0.128 Uiso 1 1 calc GR . . . .
C31 C 0.9238(5) 0.9266(3) 0.3271(3) 0.0528(13) Uani 1 1 d . . . . .
H31 H 0.9549 0.9492 0.3846 0.063 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 2.4214(12) . ?
Rh1 N2 2.142(3) . ?
Rh1 C28 2.057(4) . ?
Rh1 C4 2.163(4) . ?
Rh1 C5 2.175(4) . ?
Rh1 C1 2.168(4) . ?
Rh1 C2 2.249(4) . ?
Rh1 C3 2.258(4) . ?
Br1 C20 1.906(5) . ?
N2 C12 1.342(5) . ?
N2 C11 1.346(5) . ?
N1 C16 1.364(6) . ?
N1 C20 1.305(6) . ?
C28 C29 1.500(6) . ?
C28 C21 1.353(6) . ?
C29 C30 1.384(6) . ?
C29 C34 1.371(6) . ?
C17 C21 1.482(6) . ?
C17 C18 1.406(6) . ?
C17 C16 1.381(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.384(6) . ?
C21 C22 1.516(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.365(7) . ?
C4 C5 1.438(6) . ?
C4 C3 1.447(7) . ?
C4 C9 1.503(7) . ?
C11 C16 1.497(6) . ?
C11 C15 1.399(6) . ?
C22 C23 1.3900 . ?
C22 C27 1.3900 . ?
C23 H23 0.9300 . ?
C23 C24 1.3900 . ?
C24 H24 0.9300 . ?
C24 C25 1.3900 . ?
C25 H25 0.9300 . ?
C25 C26 1.3900 . ?
C26 H26 0.9300 . ?
C26 C27 1.3900 . ?
C27 H27 0.9300 . ?
C5 C1 1.423(6) . ?
C5 C10 1.499(6) . ?
C1 C2 1.445(6) . ?
C1 C6 1.490(6) . ?
C2 C3 1.368(7) . ?
C2 C7 1.502(7) . ?
C20 C19 1.377(7) . ?
C19 H19 0.9300 . ?
C15 H15 0.9300 . ?
C15 C14 1.357(7) . ?
C32 H32 0.9300 . ?
C32 C33 1.370(7) . ?
C32 C31 1.371(6) . ?
C3 C8 1.498(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.363(7) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C30 H30 0.9300 . ?
C30 C31 1.375(7) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C33 H33 0.9300 . ?
C33 C34 1.368(7) . ?
C34 H34 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C14 H14 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C31 H31 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 Rh1 Cl1 89.14(10) . . ?
N2 Rh1 C4 158.21(17) . . ?
N2 Rh1 C5 138.66(15) . . ?
N2 Rh1 C1 103.48(15) . . ?
N2 Rh1 C2 96.45(16) . . ?
N2 Rh1 C3 120.88(18) . . ?
C28 Rh1 Cl1 89.79(12) . . ?
C28 Rh1 N2 88.15(14) . . ?
C28 Rh1 C4 113.00(18) . . ?
C28 Rh1 C5 95.53(16) . . ?
C28 Rh1 C1 114.23(16) . . ?
C28 Rh1 C2 152.29(17) . . ?
C28 Rh1 C3 150.97(19) . . ?
C4 Rh1 Cl1 95.85(13) . . ?
C4 Rh1 C5 38.72(16) . . ?
C4 Rh1 C1 63.97(16) . . ?
C4 Rh1 C2 62.45(18) . . ?
C4 Rh1 C3 38.14(18) . . ?
C5 Rh1 Cl1 131.91(12) . . ?
C5 Rh1 C2 63.36(16) . . ?
C5 Rh1 C3 63.35(17) . . ?
C1 Rh1 Cl1 152.83(12) . . ?
C1 Rh1 C5 38.26(16) . . ?
C1 Rh1 C2 38.14(16) . . ?
C1 Rh1 C3 62.14(17) . . ?
C2 Rh1 Cl1 117.51(13) . . ?
C2 Rh1 C3 35.35(18) . . ?
C3 Rh1 Cl1 90.71(13) . . ?
C12 N2 Rh1 116.1(3) . . ?
C12 N2 C11 117.8(4) . . ?
C11 N2 Rh1 125.7(3) . . ?
C20 N1 C16 117.9(4) . . ?
C29 C28 Rh1 116.9(3) . . ?
C21 C28 Rh1 124.3(3) . . ?
C21 C28 C29 118.8(4) . . ?
C30 C29 C28 121.4(4) . . ?
C34 C29 C28 122.4(4) . . ?
C34 C29 C30 116.2(4) . . ?
C18 C17 C21 116.6(4) . . ?
C16 C17 C21 127.2(4) . . ?
C16 C17 C18 116.2(4) . . ?
N2 C12 H12 118.5 . . ?
N2 C12 C13 122.9(4) . . ?
C13 C12 H12 118.5 . . ?
C28 C21 C17 124.8(4) . . ?
C28 C21 C22 122.2(4) . . ?
C17 C21 C22 112.8(4) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 C17 121.5(5) . . ?
C19 C18 H18 119.3 . . ?
C5 C4 Rh1 71.1(2) . . ?
C5 C4 C3 107.6(4) . . ?
C5 C4 C9 127.1(5) . . ?
C3 C4 Rh1 74.5(3) . . ?
C3 C4 C9 124.1(5) . . ?
C9 C4 Rh1 129.5(3) . . ?
N2 C11 C16 121.7(4) . . ?
N2 C11 C15 120.6(4) . . ?
C15 C11 C16 117.7(4) . . ?
C23 C22 C21 121.8(3) . . ?
C23 C22 C27 120.0 . . ?
C27 C22 C21 118.2(3) . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.0 . . ?
C27 C26 H26 120.0 . . ?
C22 C27 H27 120.0 . . ?
C26 C27 C22 120.0 . . ?
C26 C27 H27 120.0 . . ?
C4 C5 Rh1 70.2(2) . . ?
C4 C5 C10 128.2(4) . . ?
C1 C5 Rh1 70.6(2) . . ?
C1 C5 C4 106.6(4) . . ?
C1 C5 C10 125.1(4) . . ?
C10 C5 Rh1 127.2(3) . . ?
C5 C1 Rh1 71.2(2) . . ?
C5 C1 C2 108.3(4) . . ?
C5 C1 C6 125.1(4) . . ?
C2 C1 Rh1 74.0(2) . . ?
C2 C1 C6 124.8(4) . . ?
C6 C1 Rh1 133.0(3) . . ?
N1 C16 C17 122.8(4) . . ?
N1 C16 C11 110.5(4) . . ?
C17 C16 C11 126.5(4) . . ?
C1 C2 Rh1 67.9(2) . . ?
C1 C2 C7 122.9(5) . . ?
C3 C2 Rh1 72.7(3) . . ?
C3 C2 C1 108.6(4) . . ?
C3 C2 C7 128.4(5) . . ?
C7 C2 Rh1 127.0(3) . . ?
N1 C20 Br1 116.0(4) . . ?
N1 C20 C19 124.8(5) . . ?
C19 C20 Br1 119.2(4) . . ?
C18 C19 C20 116.9(5) . . ?
C18 C19 H19 121.6 . . ?
C20 C19 H19 121.6 . . ?
C11 C15 H15 119.5 . . ?
C14 C15 C11 121.0(5) . . ?
C14 C15 H15 119.5 . . ?
C33 C32 H32 121.2 . . ?
C33 C32 C31 117.7(5) . . ?
C31 C32 H32 121.2 . . ?
C4 C3 Rh1 67.4(2) . . ?
C4 C3 C8 123.9(6) . . ?
C2 C3 Rh1 72.0(3) . . ?
C2 C3 C4 108.7(4) . . ?
C2 C3 C8 127.4(6) . . ?
C8 C3 Rh1 126.5(3) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 C12 119.4(5) . . ?
C14 C13 H13 120.3 . . ?
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 . . ?
C29 C30 H30 119.1 . . ?
C31 C30 C29 121.9(4) . . ?
C31 C30 H30 119.1 . . ?
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 . . ?
C32 C33 H33 119.4 . . ?
C34 C33 C32 121.2(5) . . ?
C34 C33 H33 119.4 . . ?
C29 C34 H34 118.9 . . ?
C33 C34 C29 122.2(4) . . ?
C33 C34 H34 118.9 . . ?
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 . . ?
C15 C14 C13 118.2(5) . . ?
C15 C14 H14 120.9 . . ?
C13 C14 H14 120.9 . . ?
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 . . ?
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 . . ?
C32 C31 C30 120.8(4) . . ?
C32 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?

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 N2 C12 C13 174.5(4) . . . . ?
Rh1 N2 C11 C16 2.2(6) . . . . ?
Rh1 N2 C11 C15 -174.6(3) . . . . ?
Rh1 C28 C29 C30 -71.6(5) . . . . ?
Rh1 C28 C29 C34 111.1(4) . . . . ?
Rh1 C28 C21 C17 3.5(6) . . . . ?
Rh1 C28 C21 C22 177.2(3) . . . . ?
Rh1 C4 C5 C1 61.6(3) . . . . ?
Rh1 C4 C5 C10 -122.2(4) . . . . ?
Rh1 C4 C3 C2 -60.3(3) . . . . ?
Rh1 C4 C3 C8 119.8(4) . . . . ?
Rh1 C5 C1 C2 65.2(3) . . . . ?
Rh1 C5 C1 C6 -129.9(4) . . . . ?
Rh1 C1 C2 C3 61.6(3) . . . . ?
Rh1 C1 C2 C7 -120.7(4) . . . . ?
Rh1 C2 C3 C4 57.5(3) . . . . ?
Rh1 C2 C3 C8 -122.6(5) . . . . ?
Br1 C20 C19 C18 178.0(3) . . . . ?
N2 C12 C13 C14 0.1(8) . . . . ?
N2 C11 C16 N1 -134.1(4) . . . . ?
N2 C11 C16 C17 50.3(6) . . . . ?
N2 C11 C15 C14 1.6(8) . . . . ?
N1 C20 C19 C18 -0.1(8) . . . . ?
C28 C29 C30 C31 -176.3(4) . . . . ?
C28 C29 C34 C33 175.9(5) . . . . ?
C28 C21 C22 C23 -57.2(5) . . . . ?
C28 C21 C22 C27 122.7(4) . . . . ?
C29 C28 C21 C17 -175.1(4) . . . . ?
C29 C28 C21 C22 -1.4(6) . . . . ?
C29 C30 C31 C32 -0.4(8) . . . . ?
C17 C21 C22 C23 117.1(3) . . . . ?
C17 C21 C22 C27 -62.9(4) . . . . ?
C17 C18 C19 C20 -0.9(7) . . . . ?
C12 N2 C11 C16 174.6(4) . . . . ?
C12 N2 C11 C15 -2.2(6) . . . . ?
C12 C13 C14 C15 -0.8(8) . . . . ?
C21 C28 C29 C30 107.1(5) . . . . ?
C21 C28 C29 C34 -70.2(6) . . . . ?
C21 C17 C18 C19 179.4(4) . . . . ?
C21 C17 C16 N1 -178.3(4) . . . . ?
C21 C17 C16 C11 -3.3(7) . . . . ?
C21 C22 C23 C24 179.9(3) . . . . ?
C21 C22 C27 C26 -179.9(3) . . . . ?
C18 C17 C21 C28 130.1(5) . . . . ?
C18 C17 C21 C22 -44.1(5) . . . . ?
C18 C17 C16 N1 -0.1(6) . . . . ?
C18 C17 C16 C11 175.0(4) . . . . ?
C4 C5 C1 Rh1 -61.3(3) . . . . ?
C4 C5 C1 C2 3.9(4) . . . . ?
C4 C5 C1 C6 168.8(4) . . . . ?
C11 N2 C12 C13 1.4(7) . . . . ?
C11 C15 C14 C13 0.0(8) . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C23 C22 C27 C26 0.0 . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C24 C25 C26 C27 0.0 . . . . ?
C25 C26 C27 C22 0.0 . . . . ?
C27 C22 C23 C24 0.0 . . . . ?
C5 C4 C3 Rh1 63.8(3) . . . . ?
C5 C4 C3 C2 3.5(5) . . . . ?
C5 C4 C3 C8 -176.4(4) . . . . ?
C5 C1 C2 Rh1 -63.3(3) . . . . ?
C5 C1 C2 C3 -1.8(5) . . . . ?
C5 C1 C2 C7 176.0(4) . . . . ?
C1 C2 C3 Rh1 -58.6(3) . . . . ?
C1 C2 C3 C4 -1.1(5) . . . . ?
C1 C2 C3 C8 178.8(4) . . . . ?
C16 N1 C20 Br1 -177.1(3) . . . . ?
C16 N1 C20 C19 1.0(7) . . . . ?
C16 C17 C21 C28 -51.7(6) . . . . ?
C16 C17 C21 C22 134.1(4) . . . . ?
C16 C17 C18 C19 1.0(7) . . . . ?
C16 C11 C15 C14 -175.3(5) . . . . ?
C20 N1 C16 C17 -0.9(6) . . . . ?
C20 N1 C16 C11 -176.6(4) . . . . ?
C15 C11 C16 N1 42.7(5) . . . . ?
C15 C11 C16 C17 -132.8(5) . . . . ?
C32 C33 C34 C29 1.0(9) . . . . ?
C3 C4 C5 Rh1 -66.1(3) . . . . ?
C3 C4 C5 C1 -4.5(4) . . . . ?
C3 C4 C5 C10 171.7(4) . . . . ?
C7 C2 C3 Rh1 123.8(5) . . . . ?
C7 C2 C3 C4 -178.7(4) . . . . ?
C7 C2 C3 C8 1.2(7) . . . . ?
C30 C29 C34 C33 -1.5(8) . . . . ?
C6 C1 C2 Rh1 131.7(4) . . . . ?
C6 C1 C2 C3 -166.8(4) . . . . ?
C6 C1 C2 C7 11.0(6) . . . . ?
C33 C32 C31 C30 -0.2(8) . . . . ?
C34 C29 C30 C31 1.2(7) . . . . ?
C10 C5 C1 Rh1 122.3(4) . . . . ?
C10 C5 C1 C2 -172.5(4) . . . . ?
C10 C5 C1 C6 -7.5(6) . . . . ?
C9 C4 C5 Rh1 125.8(5) . . . . ?
C9 C4 C5 C1 -172.7(4) . . . . ?
C9 C4 C5 C10 3.5(7) . . . . ?
C9 C4 C3 Rh1 -127.6(4) . . . . ?
C9 C4 C3 C2 172.1(4) . . . . ?
C9 C4 C3 C8 -7.7(7) . . . . ?
C31 C32 C33 C34 -0.1(9) . . . . ?

_platon_squeeze_details          
;
TITL A190508a         P 21/c       R = 0.15
CELL   11.4817   20.8558   14.9780     90.00    111.61     90.00
SPGR P21/c
# Solvent Accessible Volume =       535
# Electrons Found in S.A.V. =       230
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
C101 0.685 0.297 0.096 !      12.76 eA-3
C102 0.281 0.608 0.762 !       8.04 eA-3
C103 0.248 0.628 0.727 !       6.72 eA-3
C104 0.247 0.575 0.904 !       5.01 eA-3
C105 0.216 0.863 0.322 !       4.83 eA-3
C106 0.235 0.901 0.434 !       4.11 eA-3
Q107 0.781 0.085 0.379 !       2.08 eA-3
Q108 0.097 0.624 0.442 !       1.49 eA-3
Q109 0.643 0.622 0.388 !       1.15 eA-3
Q110 0.232 0.585 0.207 !       1.08 eA-3
Q111 0.605 0.457 0.463 !       1.04 eA-3
Q112 0.580 0.246 0.837 !       0.89 eA-3
Q113 0.419 0.625 0.137 !       0.87 eA-3
Q114 0.482 0.564 0.574 !       0.84 eA-3
Q115 0.623 0.247 0.315 !       0.80 eA-3
Q116 0.982 0.623 0.437 !       0.80 eA-3
Q117 0.423 0.606 0.465 !       0.78 eA-3
Q118 0.159 0.422 0.916 !       0.77 eA-3
Q119 0.921 0.908 0.182 !       0.77 eA-3
Q120 0.082 0.026 0.119 !       0.77 eA-3
Q121 0.639 0.326 0.784 !       0.76 eA-3
Q122 0.483 0.386 0.329 !       0.74 eA-3
Q123 0.314 0.434 0.011 !       0.72 eA-3
Q124 0.469 0.328 0.376 !       0.72 eA-3
Q125 0.341 0.281 0.294 !       0.71 eA-3
Q126 0.310 0.933 0.683 !       0.71 eA-3
Q127 0.034 0.077 0.759 !       0.70 eA-3
Q128 0.953 0.283 0.740 !       0.69 eA-3
Q129 0.737 0.105 0.483 !       0.68 eA-3
Q130 0.973 0.802 0.966 !       0.67 eA-3
Q131 0.184 0.517 0.740 !       0.67 eA-3
Q132 0.796 0.025 0.329 !       0.67 eA-3
Q133 0.033 0.096 0.672 !       0.64 eA-3
Q134 0.423 0.938 0.145 !       0.64 eA-3
Q135 0.172 0.357 0.285 !       0.63 eA-3
Q136 0.828 0.643 0.715 !       0.63 eA-3
Q137 0.895 0.455 0.306 !       0.63 eA-3
Q138 0.874 0.881 0.632 !       0.63 eA-3
Q139 0.876 0.606 0.439 !       0.62 eA-3
Q140 0.378 0.608 0.191 !       0.62 eA-3
Q141 0.609 0.432 0.690 !       0.61 eA-3
Q142 0.404 0.602 0.546 !       0.61 eA-3
Q143 0.420 0.569 0.739 !       0.61 eA-3
Q144 0.156 0.140 0.835 !       0.60 eA-3
Q145 0.295 0.485 0.282 !       0.59 eA-3
Q146 0.016 0.062 0.724 !       0.59 eA-3
Q147 0.436 0.830-0.009 !       0.59 eA-3
Q148 0.421 0.959 0.944 !       0.58 eA-3
Q149 0.560 0.941 0.966 !       0.58 eA-3
Q150 0.738 0.045 0.059 !       0.58 eA-3
Q151 0.565 0.087 0.747 !       0.57 eA-3
Q152 0.343 0.534 0.482 !       0.57 eA-3
Q153 0.906 0.563 0.836 !       0.57 eA-3
Q154 0.233 0.988 0.735 !       0.57 eA-3
Q155 0.090 0.446 0.219 !       0.56 eA-3
Q156 0.561 0.488 0.478 !       0.56 eA-3
Q157 0.169 0.122 0.864 !       0.56 eA-3
Q158 0.873 0.683 0.328 !       0.56 eA-3
Q159 0.923 0.246 0.976 !       0.56 eA-3
Q160 0.027 0.483 0.532 !       0.55 eA-3
Q161 0.500 0.878 0.668 !       0.55 eA-3
C162 0.581 0.203 0.542 !       0.55 eA-3
Q163 0.562 0.505 0.255 !       0.54 eA-3
Q164 0.295 0.718 0.010 !       0.54 eA-3
Q165 0.581 0.457 0.671 !       0.54 eA-3
Q166 0.405 0.941 0.687 !       0.54 eA-3
Q167 0.843 0.857 0.270 !       0.54 eA-3
Q168 0.528 0.408 0.784 !       0.53 eA-3
Q169 0.530 0.424 0.892 !       0.53 eA-3
Q170 0.210 0.701 0.891 !       0.53 eA-3
Q171 0.267 0.626 0.086 !       0.53 eA-3
Q172 0.733 0.374 0.914 !       0.53 eA-3
Q173 0.876 0.447 0.543 !       0.53 eA-3
Q174 0.267 0.281 0.298 !       0.53 eA-3
Q175 0.580 0.534 0.177 !       0.53 eA-3
Q176 0.392 0.436 0.574 !       0.53 eA-3
Q177 0.498 0.500 0.280 !       0.52 eA-3
Q178 0.609 0.936 0.899 !       0.52 eA-3
Q179 0.391 0.439 0.618 !       0.52 eA-3
Q180 0.169 0.479 0.240 !       0.52 eA-3
Q181 0.610 0.426 0.760 !       0.52 eA-3
Q182 0.765 0.391 0.926 !       0.52 eA-3
Q183 0.939 0.530 0.042 !       0.52 eA-3
Q184 0.173 0.624 0.534 !       0.52 eA-3
Q185 0.737 0.275 0.931 !       0.52 eA-3
Q186 0.770 0.732 0.448 !       0.52 eA-3
Q187 0.463 0.192 0.326 !       0.51 eA-3
Q188 0.655 0.075 0.246 !       0.51 eA-3
Q189 0.299 0.906 0.836 !       0.51 eA-3
Q190 0.249 0.605 0.263 !       0.51 eA-3
Q191 0.499 0.527 0.444 !       0.51 eA-3
Q192 0.313 0.940 0.896 !       0.51 eA-3
Q193 0.172 0.363 0.164 !       0.51 eA-3
Q194 0.751 0.999 0.363 !       0.51 eA-3
Q195 0.686 0.987 0.137 !       0.50 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 0.283 0.868 0.343 134 58 ' '
2 0.283 0.631 0.843 134 58 ' '
3 0.717 0.369 0.157 135 58 ' '
4 0.717 0.131 0.657 135 58 ' '

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.512
_oxdiff_exptl_absorpt_empirical_full_min 0.764
