# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_jhl190401Cl1_6
_database_code_depnum_ccdc_archive 'CCDC 2023569'
loop_
_audit_author_name
_audit_author_address
'Ales Ruzicka'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2020-08-17 deposited with the CCDC.	2021-02-17 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C3 H11 B8 Cl'
_chemical_formula_weight         169.05

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'
B B 0.0013 0.0007 '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'

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

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

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

_cell_length_a                   13.0420(12)
_cell_length_b                   9.8661(10)
_cell_length_c                   7.3139(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     941.11(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2901
_cell_measurement_theta_min      3.19
_cell_measurement_theta_max      26.02

_exptl_crystal_description       stick
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_F_000             344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.419
_exptl_crystal_size_mid          0.184
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.328
_shelx_estimated_absorpt_T_min   0.875
_shelx_estimated_absorpt_T_max   0.949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8090
_exptl_absorpt_correction_T_max  0.9420
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
;
_exptl_absorpt_special_details   
;
The ratio of minimum to maximum
apparent transmission was 0.856
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 - Venture'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            7267
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         3.804
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             967
_reflns_number_gt                815
_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 Instrument Service vV6.2.3'
_computing_cell_refinement       'APEX3 v2016.9-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          'Bruker SHELXTL'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0470P)²+0.4635P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         967
_refine_ls_number_parameters     91
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0396
_refine_ls_wR_factor_ref         0.1015
_refine_ls_wR_factor_gt          0.0968
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.163
_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
Cl1 Cl 0.17709(5) 0.250000 0.28975(9) 0.0392(3) Uani 1 2 d S T P . .
C1 C 0.3061(2) 0.250000 0.8243(4) 0.0642(11) Uani 1 2 d DS T P . .
C2 C 0.3933(9) 0.3287(4) 0.7366(16) 0.0473(12) Uani 0.5 1 d D U P A 1
C3 C 0.4452(5) 0.4147(6) 0.8811(9) 0.0459(12) Uani 0.5 1 d D . P A 1
H3A H 0.486280 0.356445 0.961240 0.069 Uiso 0.5 1 calc R U P A 1
H3B H 0.393127 0.461876 0.953647 0.069 Uiso 0.5 1 calc R U P A 1
H3C H 0.489945 0.481362 0.821816 0.069 Uiso 0.5 1 calc R U P A 1
B5 B 0.3932(12) 0.3434(5) 0.763(2) 0.0473(12) Uani 0.5 1 d D . P A 2
H5 H 0.425(6) 0.401(9) 0.867(12) 0.071 Uiso 0.5 1 d . U P B 2
H1A H 0.291(3) 0.250000 0.952(6) 0.082(12) Uiso 1 2 d S . P . .
B3 B 0.26470(18) 0.1581(3) 0.6621(3) 0.0526(7) Uani 1 1 d D . . . .
H3 H 0.204(2) 0.088(3) 0.683(3) 0.074(8) Uiso 1 1 d . . . . .
B7 B 0.28134(19) 0.250000 0.4521(4) 0.0261(6) Uani 1 2 d S TU P A .
B9 B 0.4647(2) 0.250000 0.5835(4) 0.0346(7) Uani 1 2 d S T P A .
H9 H 0.545(2) 0.250000 0.601(4) 0.047(8) Uiso 1 2 d S . P . .
B6 B 0.37317(17) 0.3808(2) 0.5192(3) 0.0393(5) Uani 1 1 d . . . . .
H6 H 0.3797(18) 0.486(3) 0.480(4) 0.066(7) Uiso 1 1 d . . . . .
B10 B 0.4039(2) 0.250000 0.3817(4) 0.0381(7) Uani 1 2 d S T P A .
H10 H 0.433(3) 0.250000 0.242(5) 0.065(11) Uiso 1 2 d S . P . .


_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 B7 1.805(3) . ?
C1 C2 1.519(10) . ?
C1 C2 1.519(10) 7_565 ?
C1 B5 1.531(13) . ?
C1 B5 1.531(13) 7_565 ?
C1 B3 1.588(4) . ?
C1 B3 1.588(4) 7_565 ?
C1 H1A 0.95(4) . ?
C2 C3 1.515(9) . ?
C2 C2 1.554(8) 7_565 ?
C2 B9 1.651(11) . ?
C2 B6 1.692(12) . ?
C2 B3 1.768(13) 7_565 ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
B5 B3 1.830(16) 7_565 ?
B5 B6 1.836(15) . ?
B5 B5 1.842(9) 7_565 ?
B5 B9 1.853(13) . ?
B5 H5 1.04(8) . ?
B3 B7 1.797(3) . ?
B3 B6 1.800(3) 7_565 ?
B3 B3 1.813(6) 7_565 ?
B3 H3 1.07(3) . ?
B7 B10 1.680(4) . ?
B7 B6 1.828(3) 7_565 ?
B7 B6 1.828(3) . ?
B9 B10 1.675(4) . ?
B9 B6 1.820(3) . ?
B9 B6 1.820(3) 7_565 ?
B9 H9 1.05(3) . ?
B6 B10 1.685(3) . ?
B6 H6 1.08(3) . ?
B10 H10 1.09(3) . ?

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
C2 C1 C2 61.5(6) . 7_565 ?
C2 C1 B5 68.1(3) . 7_565 ?
C2 C1 B5 9.0(8) 7_565 7_565 ?
C2 C1 B3 103.3(4) . . ?
C2 C1 B3 69.3(5) 7_565 . ?
B5 C1 B3 112.0(6) . . ?
B5 C1 B3 71.8(6) 7_565 . ?
C2 C1 B3 69.3(5) . 7_565 ?
C2 C1 B3 103.4(4) 7_565 7_565 ?
B3 C1 B3 69.7(2) . 7_565 ?
C2 C1 H1A 124.7(19) . . ?
C2 C1 H1A 124.7(19) 7_565 . ?
B5 C1 H1A 116.4(18) . . ?
B5 C1 H1A 116.4(18) 7_565 . ?
B3 C1 H1A 131.2(16) . . ?
B3 C1 H1A 131.2(15) 7_565 . ?
C3 C2 C1 109.1(8) . . ?
C3 C2 C2 124.0(4) . 7_565 ?
C1 C2 C2 59.2(3) . 7_565 ?
C3 C2 B9 119.0(8) . . ?
C1 C2 B9 117.9(3) . . ?
C2 C2 B9 61.9(2) 7_565 . ?
C3 C2 B6 123.7(4) . . ?
C1 C2 B6 115.9(8) . . ?
C2 C2 B6 107.69(19) 7_565 . ?
B9 C2 B6 66.0(5) . . ?
C3 C2 B3 126.7(6) . 7_565 ?
C1 C2 B3 57.2(4) . 7_565 ?
C2 C2 B3 94.21(17) 7_565 7_565 ?
B9 C2 B3 111.1(6) . 7_565 ?
B6 C2 B3 62.7(4) . 7_565 ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 B5 B3 55.5(5) . 7_565 ?
C1 B5 B6 107.6(9) . . ?
B3 B5 B6 58.8(5) 7_565 . ?
C1 B5 B5 53.0(4) . 7_565 ?
B3 B5 B5 89.54(17) 7_565 7_565 ?
B6 B5 B5 101.61(18) . 7_565 ?
C1 B5 B9 106.4(4) . . ?
B3 B5 B9 100.0(7) 7_565 . ?
B6 B5 B9 59.1(5) . . ?
B5 B5 B9 60.2(3) 7_565 . ?
C1 B5 H5 114(5) . . ?
B3 B5 H5 131(5) 7_565 . ?
B6 B5 H5 131(5) . . ?
B5 B5 H5 123(5) 7_565 . ?
B9 B5 H5 126(5) . . ?
C1 B3 C2 53.5(3) . 7_565 ?
C1 B3 B7 108.03(19) . . ?
C2 B3 B7 96.4(4) 7_565 . ?
C1 B3 B6 106.78(18) . 7_565 ?
C2 B3 B6 56.6(4) 7_565 7_565 ?
B7 B3 B6 61.08(12) . 7_565 ?
C1 B3 B3 55.17(12) . 7_565 ?
C2 B3 B3 85.79(17) 7_565 7_565 ?
B7 B3 B3 59.69(11) . 7_565 ?
B6 B3 B3 102.32(12) 7_565 7_565 ?
C1 B3 B5 52.7(4) . 7_565 ?
C2 B3 B5 7.3(7) 7_565 7_565 ?
B7 B3 B5 103.7(4) . 7_565 ?
B6 B3 B5 60.8(5) 7_565 7_565 ?
B3 B3 B5 90.46(17) 7_565 7_565 ?
C1 B3 H3 121.2(14) . . ?
C2 B3 H3 135.2(15) 7_565 . ?
B7 B3 H3 122.8(14) . . ?
B6 B3 H3 121.9(15) 7_565 . ?
B3 B3 H3 130.7(15) 7_565 . ?
B5 B3 H3 128.2(15) 7_565 . ?
B10 B7 B3 112.16(17) . . ?
B10 B7 B3 112.16(17) . 7_565 ?
B3 B7 B3 60.6(2) . 7_565 ?
B10 B7 Cl1 121.01(18) . . ?
B3 B7 Cl1 118.12(14) . . ?
B3 B7 Cl1 118.12(14) 7_565 . ?
B10 B7 B6 57.23(12) . 7_565 ?
B3 B7 B6 59.56(13) . 7_565 ?
B3 B7 B6 101.90(17) 7_565 7_565 ?
Cl1 B7 B6 132.06(10) . 7_565 ?
B10 B7 B6 57.23(12) . . ?
B3 B7 B6 101.90(17) . . ?
B3 B7 B6 59.56(13) 7_565 . ?
Cl1 B7 B6 132.07(10) . . ?
B6 B7 B6 89.86(18) 7_565 . ?
C2 B9 C2 56.1(4) . 7_565 ?
C2 B9 B10 109.3(5) . . ?
C2 B9 B10 109.3(5) 7_565 . ?
C2 B9 B6 58.1(4) . . ?
C2 B9 B6 98.0(4) 7_565 . ?
B10 B9 B6 57.46(12) . . ?
C2 B9 B6 98.0(4) . 7_565 ?
C2 B9 B6 58.1(4) 7_565 7_565 ?
B10 B9 B6 57.46(12) . 7_565 ?
B6 B9 B6 90.35(19) . 7_565 ?
B10 B9 B5 112.6(5) . . ?
B6 B9 B5 60.0(4) . . ?
B6 B9 B5 101.8(4) 7_565 . ?
C2 B9 B5 58.0(2) . 7_565 ?
C2 B9 B5 4.1(8) 7_565 7_565 ?
B10 B9 B5 112.6(5) . 7_565 ?
B6 B9 B5 101.8(4) . 7_565 ?
B6 B9 B5 60.0(4) 7_565 7_565 ?
C2 B9 H9 118.6(14) . . ?
C2 B9 H9 118.6(14) 7_565 . ?
B10 B9 H9 125.1(16) . . ?
B6 B9 H9 133.0(4) . . ?
B6 B9 H9 133.0(4) 7_565 . ?
B5 B9 H9 114.5(15) . . ?
B5 B9 H9 114.5(14) 7_565 . ?
B10 B6 C2 106.9(3) . . ?
B10 B6 B3 111.73(17) . 7_565 ?
C2 B6 B3 60.7(4) . 7_565 ?
B10 B6 B9 56.95(14) . . ?
C2 B6 B9 55.9(4) . . ?
B3 B6 B9 102.35(17) 7_565 . ?
B10 B6 B7 56.96(14) . . ?
C2 B6 B7 98.0(3) . . ?
B3 B6 B7 59.36(13) 7_565 . ?
B9 B6 B7 89.89(13) . . ?
B10 B6 B5 113.0(3) . . ?
B3 B6 B5 60.4(5) 7_565 . ?
B9 B6 B5 60.9(4) . . ?
B7 B6 B5 102.2(4) . . ?
B10 B6 H6 124.1(14) . . ?
C2 B6 H6 121.8(14) . . ?
B3 B6 H6 114.8(13) 7_565 . ?
B9 B6 H6 134.3(13) . . ?
B7 B6 H6 131.3(13) . . ?
B5 B6 H6 115.9(14) . . ?
B9 B10 B7 100.4(2) . . ?
B9 B10 B6 65.59(13) . . ?
B7 B10 B6 65.81(13) . . ?
B9 B10 B6 65.59(13) . 7_565 ?
B7 B10 B6 65.81(13) . 7_565 ?
B6 B10 B6 100.0(2) . 7_565 ?
B9 B10 H10 131.1(19) . . ?
B7 B10 H10 128.6(19) . . ?
B6 B10 H10 129.98(11) . . ?
B6 B10 H10 129.98(11) 7_565 . ?

_refine_diff_density_max         0.275
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.044

####################################################################### 
# 
# 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_jhl190516Cl1_7
_database_code_depnum_ccdc_archive 'CCDC 2023570'
loop_
_audit_author_name
_audit_author_address
'Ales Ruzicka'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2020-08-17 deposited with the CCDC.	2021-02-17 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C3 H11 B8 Cl'
_chemical_formula_weight         169.05

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'
B B 0.0013 0.0007 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   7.7723(15)
_cell_length_b                   11.348(2)
_cell_length_c                   10.801(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.105(9)
_cell_angle_gamma                90
_cell_volume                     952.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7141
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      26.23

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_F_000             344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.401
_exptl_crystal_size_mid          0.381
_exptl_crystal_size_min          0.258
_exptl_absorpt_coefficient_mu    0.324
_shelx_estimated_absorpt_T_min   0.881
_shelx_estimated_absorpt_T_max   0.921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5925
_exptl_absorpt_correction_T_max  0.9143
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
;
_exptl_absorpt_special_details   
;
The ratio of minimum to maximum
apparent transmission was 0.648
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 - Venture'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            11140
_diffrn_reflns_av_unetI/netI     0.0936
_diffrn_reflns_av_R_equivalents  0.0906
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.603
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             3595
_reflns_number_gt                3097
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.887
_reflns_Friedel_fraction_max     0.982
_reflns_Friedel_fraction_full    0.994

_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 Instrument Service vV6.2.3'
_computing_cell_refinement       'APEX3 v2016.9-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+3.5221P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1014 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.18(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3595
_refine_ls_number_parameters     223
_refine_ls_number_restraints     49
_refine_ls_R_factor_all          0.1090
_refine_ls_R_factor_gt           0.0939
_refine_ls_wR_factor_ref         0.2120
_refine_ls_wR_factor_gt          0.2024
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_restrained_S_all      1.139
_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
Cl1A Cl 0.2959(5) 0.7250(3) 0.7882(4) 0.0581(11) Uani 1 1 d . . . . .
C1A C 0.8431(19) 0.5787(12) 1.0252(12) 0.037(3) Uani 1 1 d . U . . .
C3A C 1.010(3) 0.5331(16) 1.0792(17) 0.070(6) Uani 1 1 d . . . . .
H3AA H 1.071032 0.486756 1.016493 0.105 Uiso 1 1 calc R U . . .
H3AB H 0.985302 0.483199 1.151045 0.105 Uiso 1 1 calc R U . . .
H3AC H 1.081927 0.599688 1.104908 0.105 Uiso 1 1 calc R U . . .
B3A B 0.729(2) 0.5020(11) 0.9333(11) 0.028(3) Uani 1 1 d . . . . .
H3A H 0.762646 0.408479 0.910843 0.034 Uiso 1 1 calc R U . . .
B4A B 0.647(3) 0.5659(16) 1.0748(16) 0.046(4) Uani 1 1 d . U . . .
H4A H 0.613844 0.524814 1.166053 0.055 Uiso 1 1 calc R U . . .
B5A B 0.759(2) 0.7055(13) 1.0396(13) 0.040(4) Uani 1 1 d . . . . .
H5A H 0.815201 0.775363 1.100884 0.048 Uiso 1 1 calc R U . . .
C2A C 0.8307(17) 0.6356(11) 0.8982(12) 0.034(3) Uani 1 1 d . . . . .
H2A H 0.951138 0.651238 0.843850 0.040 Uiso 1 1 calc R U . . .
B6A B 0.6489(19) 0.5948(11) 0.8156(12) 0.024(3) Uani 1 1 d . U . . .
H6A H 0.653512 0.569207 0.715554 0.028 Uiso 1 1 calc R U . . .
B7A B 0.509(2) 0.5404(14) 0.9453(13) 0.036(4) Uani 1 1 d . . . . .
H7A H 0.405359 0.471708 0.947044 0.043 Uiso 1 1 calc R U . . .
B8A B 0.525(2) 0.6901(14) 1.0233(14) 0.039(4) Uani 1 1 d . . . . .
H8A H 0.434390 0.738176 1.085778 0.046 Uiso 1 1 calc R U . . .
B9A B 0.6712(17) 0.7411(11) 0.8905(10) 0.027(3) Uani 1 1 d . U . . .
H9A H 0.694424 0.830128 0.848894 0.033 Uiso 1 1 calc R U . . .
B10A B 0.480(2) 0.6714(13) 0.8736(14) 0.032(3) Uani 1 1 d . . . . .
Cl1B Cl -0.2339(5) 0.2617(3) 0.6496(4) 0.0634(12) Uani 1 1 d . . . . .
C1B C 0.3546(16) 0.4364(11) 0.4902(10) 0.026(3) Uani 1 1 d . . . . .
C3B C 0.5185(19) 0.4985(15) 0.4458(14) 0.051(4) Uani 1 1 d . . . . .
H3BA H 0.487244 0.566271 0.394197 0.076 Uiso 1 1 calc R U . . .
H3BB H 0.588053 0.443334 0.397218 0.076 Uiso 1 1 calc R U . . .
H3BC H 0.584946 0.525588 0.517550 0.076 Uiso 1 1 calc R U . . .
B4B B 0.300(3) 0.2997(11) 0.4774(12) 0.037(4) Uani 1 1 d . . . . .
H4B H 0.384575 0.231652 0.433381 0.044 Uiso 1 1 calc R U . . .
B5B B 0.3228(18) 0.3773(11) 0.6249(11) 0.023(3) Uani 1 1 d . . . . .
H5B H 0.426863 0.371203 0.696478 0.028 Uiso 1 1 calc R U . . .
C2B C 0.2030(17) 0.4964(9) 0.5575(10) 0.027(3) Uani 1 1 d . U . . .
H2B H 0.233(16) 0.584(10) 0.586(10) 0.033 Uiso 1 1 d . U . . .
B3B B 0.1866(19) 0.4253(12) 0.4094(12) 0.029(3) Uani 1 1 d . U . . .
H3B H 0.180718 0.456840 0.311249 0.035 Uiso 1 1 calc R U . . .
B7B B 0.071(2) 0.2985(12) 0.4581(14) 0.031(3) Uani 1 1 d . . . . .
H7B H 0.009818 0.240646 0.386324 0.038 Uiso 1 1 calc R U . . .
B6B B 0.0111(17) 0.4439(14) 0.5171(17) 0.036(4) Uani 1 1 d . . . . .
H6B H -0.097576 0.504221 0.491994 0.043 Uiso 1 1 calc R U . . .
B9B B 0.1006(19) 0.4119(13) 0.6674(13) 0.028(3) Uani 1 1 d . U . . .
H9B H 0.066915 0.445936 0.761663 0.033 Uiso 1 1 calc R U . . .
B8B B 0.1645(15) 0.2640(12) 0.6114(10) 0.020(2) Uani 1 1 d . . . . .
H8B H 0.180742 0.178548 0.662051 0.024 Uiso 1 1 calc R U . . .
B10B B -0.029(2) 0.3188(13) 0.5961(14) 0.032(3) Uani 1 1 d . 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
Cl1A B10A 1.809(15) . ?
C1A C3A 1.513(19) . ?
C1A C2A 1.519(18) . ?
C1A B5A 1.59(2) . ?
C1A B3A 1.591(19) . ?
C1A B4A 1.63(3) . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
B3A C2A 1.752(19) . ?
B3A B7A 1.77(2) . ?
B3A B6A 1.762(18) . ?
B3A B4A 1.81(2) . ?
B3A H3A 1.1200 . ?
B4A B7A 1.78(2) . ?
B4A B8A 1.78(2) . ?
B4A B5A 1.85(2) . ?
B4A H4A 1.1200 . ?
B5A B9A 1.795(17) . ?
B5A C2A 1.81(2) . ?
B5A B8A 1.84(3) . ?
B5A H5A 1.1200 . ?
C2A B9A 1.726(18) . ?
C2A B6A 1.733(17) . ?
C2A H2A 1.1200 . ?
B6A B10A 1.69(2) . ?
B6A B9A 1.855(18) . ?
B6A B7A 1.88(2) . ?
B6A H6A 1.1200 . ?
B7A B10A 1.69(2) . ?
B7A B8A 1.90(2) . ?
B7A H7A 1.1200 . ?
B8A B10A 1.67(2) . ?
B8A B9A 1.92(2) . ?
B8A H8A 1.1200 . ?
B9A B10A 1.691(19) . ?
B9A H9A 1.1200 . ?
Cl1B B10B 1.815(16) . ?
C1B C3B 1.533(18) . ?
C1B C2B 1.544(17) . ?
C1B B3B 1.574(19) . ?
C1B B4B 1.614(17) . ?
C1B B5B 1.621(18) . ?
C3B H3BA 0.9800 . ?
C3B H3BB 0.9800 . ?
C3B H3BC 0.9800 . ?
B4B B7B 1.80(2) . ?
B4B B5B 1.828(17) . ?
B4B B3B 1.83(2) . ?
B4B B8B 1.838(19) . ?
B4B H4B 1.1200 . ?
B5B B8B 1.786(19) . ?
B5B C2B 1.795(17) . ?
B5B B9B 1.83(2) . ?
B5B H5B 1.1200 . ?
C2B B6B 1.663(19) . ?
C2B B9B 1.723(18) . ?
C2B B3B 1.796(16) . ?
C2B H2B 1.06(11) . ?
B3B B7B 1.78(2) . ?
B3B B6B 1.81(2) . ?
B3B H3B 1.1200 . ?
B7B B10B 1.70(2) . ?
B7B B6B 1.83(2) . ?
B7B B8B 1.850(18) . ?
B7B H7B 1.1200 . ?
B6B B10B 1.69(2) . ?
B6B B9B 1.80(2) . ?
B6B H6B 1.1200 . ?
B9B B10B 1.65(2) . ?
B9B B8B 1.852(19) . ?
B9B H9B 1.1200 . ?
B8B B10B 1.636(19) . ?
B8B H8B 1.1200 . ?

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
C3A C1A C2A 123.1(14) . . ?
C3A C1A B5A 128.6(13) . . ?
C2A C1A B5A 71.2(9) . . ?
C3A C1A B3A 122.1(13) . . ?
C2A C1A B3A 68.5(8) . . ?
B5A C1A B3A 109.2(10) . . ?
C3A C1A B4A 130.4(14) . . ?
C2A C1A B4A 106.1(11) . . ?
B5A C1A B4A 70.3(11) . . ?
B3A C1A B4A 68.4(10) . . ?
C1A C3A H3AA 109.5 . . ?
C1A C3A H3AB 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
C1A C3A H3AC 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
C1A B3A C2A 53.8(8) . . ?
C1A B3A B7A 111.0(11) . . ?
C2A B3A B7A 103.9(9) . . ?
C1A B3A B6A 108.6(10) . . ?
C2A B3A B6A 59.1(7) . . ?
B7A B3A B6A 64.3(8) . . ?
C1A B3A B4A 56.7(9) . . ?
C2A B3A B4A 89.8(10) . . ?
B7A B3A B4A 59.8(9) . . ?
B6A B3A B4A 104.2(10) . . ?
C1A B3A H3A 121.5 . . ?
C2A B3A H3A 131.8 . . ?
B7A B3A H3A 118.5 . . ?
B6A B3A H3A 119.6 . . ?
B4A B3A H3A 130.2 . . ?
C1A B4A B7A 108.6(12) . . ?
C1A B4A B8A 108.8(12) . . ?
B7A B4A B8A 64.4(9) . . ?
C1A B4A B3A 54.9(9) . . ?
B7A B4A B3A 59.0(9) . . ?
B8A B4A B3A 103.9(11) . . ?
C1A B4A B5A 53.8(9) . . ?
B7A B4A B5A 105.2(11) . . ?
B8A B4A B5A 60.7(10) . . ?
B3A B4A B5A 90.1(11) . . ?
C1A B4A H4A 122.8 . . ?
B7A B4A H4A 119.1 . . ?
B8A B4A H4A 118.9 . . ?
B3A B4A H4A 131.1 . . ?
B5A B4A H4A 130.2 . . ?
C1A B5A B9A 105.8(10) . . ?
C1A B5A C2A 52.7(8) . . ?
B9A B5A C2A 57.2(7) . . ?
C1A B5A B8A 108.1(11) . . ?
B9A B5A B8A 63.8(8) . . ?
C2A B5A B8A 100.5(10) . . ?
C1A B5A B4A 55.8(10) . . ?
B9A B5A B4A 101.4(10) . . ?
C2A B5A B4A 86.8(10) . . ?
B8A B5A B4A 57.9(9) . . ?
C1A B5A H5A 122.8 . . ?
B9A B5A H5A 121.2 . . ?
C2A B5A H5A 133.7 . . ?
B8A B5A H5A 120.4 . . ?
B4A B5A H5A 131.9 . . ?
C1A C2A B9A 112.5(10) . . ?
C1A C2A B6A 113.7(11) . . ?
B9A C2A B6A 64.9(7) . . ?
C1A C2A B3A 57.7(8) . . ?
B9A C2A B3A 106.6(9) . . ?
B6A C2A B3A 60.7(8) . . ?
C1A C2A B5A 56.1(8) . . ?
B9A C2A B5A 61.0(7) . . ?
B6A C2A B5A 107.5(10) . . ?
B3A C2A B5A 93.3(9) . . ?
C1A C2A H2A 119.3 . . ?
B9A C2A H2A 117.7 . . ?
B6A C2A H2A 117.0 . . ?
B3A C2A H2A 129.0 . . ?
B5A C2A H2A 129.1 . . ?
B10A B6A C2A 107.7(9) . . ?
B10A B6A B3A 108.2(10) . . ?
C2A B6A B3A 60.2(8) . . ?
B10A B6A B9A 56.7(7) . . ?
C2A B6A B9A 57.4(7) . . ?
B3A B6A B9A 100.9(8) . . ?
B10A B6A B7A 56.2(8) . . ?
C2A B6A B7A 100.2(9) . . ?
B3A B6A B7A 58.0(8) . . ?
B9A B6A B7A 91.3(9) . . ?
B10A B6A H6A 121.1 . . ?
C2A B6A H6A 122.6 . . ?
B3A B6A H6A 121.9 . . ?
B9A B6A H6A 130.5 . . ?
B7A B6A H6A 130.8 . . ?
B10A B7A B3A 108.0(11) . . ?
B10A B7A B4A 107.1(12) . . ?
B3A B7A B4A 61.3(9) . . ?
B10A B7A B6A 56.3(8) . . ?
B3A B7A B6A 57.7(8) . . ?
B4A B7A B6A 100.6(11) . . ?
B10A B7A B8A 54.9(9) . . ?
B3A B7A B8A 100.9(11) . . ?
B4A B7A B8A 57.8(9) . . ?
B6A B7A B8A 89.9(10) . . ?
B10A B7A H7A 121.8 . . ?
B3A B7A H7A 121.6 . . ?
B4A B7A H7A 122.0 . . ?
B6A B7A H7A 131.2 . . ?
B8A B7A H7A 131.5 . . ?
B10A B8A B4A 108.2(12) . . ?
B10A B8A B5A 108.1(12) . . ?
B4A B8A B5A 61.5(9) . . ?
B10A B8A B7A 56.1(8) . . ?
B4A B8A B7A 57.8(8) . . ?
B5A B8A B7A 101.1(11) . . ?
B10A B8A B9A 55.7(8) . . ?
B4A B8A B9A 99.1(11) . . ?
B5A B8A B9A 57.1(8) . . ?
B7A B8A B9A 88.7(9) . . ?
B10A B8A H8A 121.0 . . ?
B4A B8A H8A 122.0 . . ?
B5A B8A H8A 121.5 . . ?
B7A B8A H8A 131.3 . . ?
B9A B8A H8A 132.7 . . ?
B10A B9A C2A 108.1(10) . . ?
B10A B9A B5A 108.9(10) . . ?
C2A B9A B5A 61.8(8) . . ?
B10A B9A B6A 56.8(8) . . ?
C2A B9A B6A 57.7(7) . . ?
B5A B9A B6A 103.0(9) . . ?
B10A B9A B8A 54.5(8) . . ?
C2A B9A B8A 100.4(9) . . ?
B5A B9A B8A 59.1(8) . . ?
B6A B9A B8A 90.0(9) . . ?
B10A B9A H9A 121.4 . . ?
C2A B9A H9A 122.0 . . ?
B5A B9A H9A 120.1 . . ?
B6A B9A H9A 130.4 . . ?
B8A B9A H9A 131.9 . . ?
B8A B10A B7A 69.0(9) . . ?
B8A B10A B6A 105.3(11) . . ?
B7A B10A B6A 67.5(9) . . ?
B8A B10A B9A 69.7(9) . . ?
B7A B10A B9A 104.4(10) . . ?
B6A B10A B9A 66.5(8) . . ?
B8A B10A Cl1A 128.1(12) . . ?
B7A B10A Cl1A 129.2(10) . . ?
B6A B10A Cl1A 126.6(10) . . ?
B9A B10A Cl1A 126.3(10) . . ?
C3B C1B C2B 125.4(11) . . ?
C3B C1B B3B 123.5(11) . . ?
C2B C1B B3B 70.3(9) . . ?
C3B C1B B4B 129.2(12) . . ?
C2B C1B B4B 105.3(11) . . ?
B3B C1B B4B 70.0(9) . . ?
C3B C1B B5B 126.8(11) . . ?
C2B C1B B5B 69.1(7) . . ?
B3B C1B B5B 109.7(10) . . ?
B4B C1B B5B 68.8(8) . . ?
C1B C3B H3BA 109.5 . . ?
C1B C3B H3BB 109.5 . . ?
H3BA C3B H3BB 109.5 . . ?
C1B C3B H3BC 109.5 . . ?
H3BA C3B H3BC 109.5 . . ?
H3BB C3B H3BC 109.5 . . ?
C1B B4B B7B 106.1(11) . . ?
C1B B4B B5B 55.8(7) . . ?
B7B B4B B5B 101.5(11) . . ?
C1B B4B B3B 54.0(8) . . ?
B7B B4B B3B 58.7(9) . . ?
B5B B4B B3B 91.2(8) . . ?
C1B B4B B8B 107.2(9) . . ?
B7B B4B B8B 61.2(9) . . ?
B5B B4B B8B 58.3(7) . . ?
B3B B4B B8B 102.2(11) . . ?
C1B B4B H4B 123.1 . . ?
B7B B4B H4B 121.8 . . ?
B5B B4B H4B 130.3 . . ?
B3B B4B H4B 130.5 . . ?
B8B B4B H4B 121.3 . . ?
C1B B5B B8B 109.3(9) . . ?
C1B B5B C2B 53.4(7) . . ?
B8B B5B C2B 98.8(9) . . ?
C1B B5B B4B 55.4(6) . . ?
B8B B5B B4B 61.1(8) . . ?
C2B B5B B4B 87.7(8) . . ?
C1B B5B B9B 106.4(9) . . ?
B8B B5B B9B 61.6(8) . . ?
C2B B5B B9B 56.7(7) . . ?
B4B B5B B9B 103.4(10) . . ?
C1B B5B H5B 122.3 . . ?
B8B B5B H5B 120.5 . . ?
C2B B5B H5B 134.4 . . ?
B4B B5B H5B 129.8 . . ?
B9B B5B H5B 121.3 . . ?
C1B C2B B6B 113.8(9) . . ?
C1B C2B B9B 115.6(10) . . ?
B6B C2B B9B 64.3(9) . . ?
C1B C2B B3B 55.6(7) . . ?
B6B C2B B3B 62.9(9) . . ?
B9B C2B B3B 109.4(9) . . ?
C1B C2B B5B 57.5(7) . . ?
B6B C2B B5B 107.5(9) . . ?
B9B C2B B5B 62.7(8) . . ?
B3B C2B B5B 93.3(8) . . ?
C1B C2B H2B 112(7) . . ?
B6B C2B H2B 127(7) . . ?
B9B C2B H2B 115(6) . . ?
B3B C2B H2B 134(6) . . ?
B5B C2B H2B 118(6) . . ?
C1B B3B B7B 108.7(10) . . ?
C1B B3B C2B 54.1(7) . . ?
B7B B3B C2B 97.8(9) . . ?
C1B B3B B6B 105.1(9) . . ?
B7B B3B B6B 61.4(8) . . ?
C2B B3B B6B 55.0(8) . . ?
C1B B3B B4B 56.0(8) . . ?
B7B B3B B4B 59.7(8) . . ?
C2B B3B B4B 87.7(8) . . ?
B6B B3B B4B 101.4(10) . . ?
C1B B3B H3B 122.1 . . ?
B7B B3B H3B 121.3 . . ?
C2B B3B H3B 134.6 . . ?
B6B B3B H3B 122.8 . . ?
B4B B3B H3B 130.4 . . ?
B10B B7B B3B 112.5(10) . . ?
B10B B7B B4B 110.6(11) . . ?
B3B B7B B4B 61.6(8) . . ?
B10B B7B B6B 57.0(9) . . ?
B3B B7B B6B 60.1(8) . . ?
B4B B7B B6B 101.8(10) . . ?
B10B B7B B8B 54.7(8) . . ?
B3B B7B B8B 103.7(9) . . ?
B4B B7B B8B 60.5(7) . . ?
B6B B7B B8B 88.8(10) . . ?
B10B B7B H7B 119.6 . . ?
B3B B7B H7B 118.9 . . ?
B4B B7B H7B 120.2 . . ?
B6B B7B H7B 131.5 . . ?
B8B B7B H7B 131.4 . . ?
C2B B6B B10B 109.6(11) . . ?
C2B B6B B3B 62.2(7) . . ?
B10B B6B B3B 111.6(11) . . ?
C2B B6B B9B 59.5(8) . . ?
B10B B6B B9B 56.3(9) . . ?
B3B B6B B9B 105.4(9) . . ?
C2B B6B B7B 100.8(9) . . ?
B10B B6B B7B 57.6(8) . . ?
B3B B6B B7B 58.5(8) . . ?
B9B B6B B7B 92.0(10) . . ?
C2B B6B H6B 121.3 . . ?
B10B B6B H6B 119.8 . . ?
B3B B6B H6B 119.0 . . ?
B9B B6B H6B 129.1 . . ?
B7B B6B H6B 131.1 . . ?
B10B B9B C2B 108.5(10) . . ?
B10B B9B B6B 58.3(8) . . ?
C2B B9B B6B 56.3(8) . . ?
B10B B9B B5B 108.8(10) . . ?
C2B B9B B5B 60.6(8) . . ?
B6B B9B B5B 100.4(9) . . ?
B10B B9B B8B 55.4(8) . . ?
C2B B9B B8B 98.9(9) . . ?
B6B B9B B8B 89.5(9) . . ?
B5B B9B B8B 58.0(7) . . ?
B10B B9B H9B 120.1 . . ?
C2B B9B H9B 122.9 . . ?
B6B B9B H9B 131.2 . . ?
B5B B9B H9B 121.6 . . ?
B8B B9B H9B 132.3 . . ?
B10B B8B B5B 111.6(10) . . ?
B10B B8B B4B 111.4(10) . . ?
B5B B8B B4B 60.6(7) . . ?
B10B B8B B9B 56.0(8) . . ?
B5B B8B B9B 60.4(7) . . ?
B4B B8B B9B 102.2(9) . . ?
B10B B8B B7B 57.9(8) . . ?
B5B B8B B7B 101.0(9) . . ?
B4B B8B B7B 58.3(7) . . ?
B9B B8B B7B 89.7(9) . . ?
B10B B8B H8B 118.8 . . ?
B5B B8B H8B 120.4 . . ?
B4B B8B H8B 120.7 . . ?
B9B B8B H8B 130.9 . . ?
B7B B8B H8B 131.6 . . ?
B8B B10B B9B 68.6(10) . . ?
B8B B10B B6B 101.6(11) . . ?
B9B B10B B6B 65.4(9) . . ?
B8B B10B B7B 67.4(9) . . ?
B9B B10B B7B 102.6(11) . . ?
B6B B10B B7B 65.5(10) . . ?
B8B B10B Cl1B 129.7(10) . . ?
B9B B10B Cl1B 128.0(11) . . ?
B6B B10B Cl1B 128.7(11) . . ?
B7B B10B Cl1B 129.3(10) . . ?

_refine_diff_density_max         0.670
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.095

