# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_padilla_lnibr_cat
_database_code_depnum_ccdc_archive 'CCDC 1911843'
loop_
_audit_author_name
_audit_author_address
'Samantha N. MacMillan '
;Cornell University
United States of America
;
_audit_update_record             
;
2019-04-24 deposited with the CCDC.	2019-05-28 downloaded from the CCDC.
;
_audit_creation_date             2019-01-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C88 H48 Br2 F8 N4 Ni2, 2(C32 H12 B F24), C H2 Cl2'
_chemical_formula_sum            'C153 H74 B2 Br2 Cl2 F56 N4 Ni2'
_chemical_formula_weight         3401.92
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C77 H38 B Br Cl2 N2 Ni F28'
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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'
Ni Ni -3.0029 0.5091 '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, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   35.5335(4)
_cell_length_b                   18.9692(2)
_cell_length_c                   20.8833(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     14076.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    38236
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      76.1410
_cell_measurement_theta_min      3.2590
_shelx_estimated_absorpt_T_max   0.835
_shelx_estimated_absorpt_T_min   0.649
_exptl_absorpt_coefficient_mu    2.503
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68671
_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            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6776
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 1 0 0.0483
1 0 -14 0.0729
16 -9 0 0.0353
1 -1 -2 0.0599
0 -1 0 0.0408
2 -1 -2 0.0648
0 0 1 0.1116
-2 -1 0 0.0744
2 1 0 0.0729
-2 -1 2 0.1210
2 1 -2 0.0781
1 -1 0 0.0266
2 1 2 0.1074
-1 11 6 0.0802

_exptl_crystal_size_max          0.189
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.075
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0024 1.0000 -0.0030 -0.0859 0.0283 0.0175
0.9966 -0.0214 -13.9494 0.3491 0.4790 0.8424
16.0153 -8.9940 0.0287 0.8661 -0.5145 -0.0322
1.0021 -1.0032 -1.9898 0.1339 0.0455 0.1003
0.0034 -1.0008 0.0027 0.0726 0.0089 -0.0354
2.0011 -1.0023 -1.9896 0.1472 0.0083 0.1182
0.0002 0.0016 0.9964 -0.0240 -0.0369 -0.0589
-1.9948 -1.0025 0.0022 0.0461 0.0832 -0.0711
1.9948 1.0025 -0.0022 -0.0461 -0.0832 0.0711
-1.9944 -0.9993 1.9951 -0.0019 0.0095 -0.1889
1.9944 0.9993 -1.9951 0.0019 -0.0095 0.1889
1.0024 -1.0000 0.0030 0.0859 -0.0283 -0.0175
1.9951 1.0057 1.9905 -0.0940 -0.1569 -0.0466
-1.0348 11.0177 5.9479 -0.9561 -0.2818 0.0179

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            65136
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        66.600
_diffrn_reflns_theta_max         66.600
_diffrn_reflns_theta_min         2.487
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  28.00   0.50    1.48    --  -47.20  19.00 -30.00   74
  2  ω    -42.00 -14.00   0.50    5.94    --  -86.25  45.00 -60.00   56
  3  ω    -42.00 -14.00   0.50    5.94    --  -86.25  45.00-120.00   56
  4  ω     -9.00  28.00   0.50    1.48    --  -47.20  19.00-180.00   74
  5  ω    -70.00  26.00   0.50    1.48    --  -47.20  77.00  90.00  192
  6  ω   -120.00 -73.00   0.50    1.48    --  -47.20-125.00 120.00   94
  7  ω     33.00  81.00   0.50    5.94    --  105.86 -61.00   0.00   96
  8  ω     33.00  81.00   0.50    5.94    --  105.86 -61.00  60.00   96
  9  ω     33.00  81.00   0.50    5.94    --  105.86 -61.00 120.00   96
 10  ω     33.00  81.00   0.50    5.94    --  105.86 -61.00  30.00   96
 11  ω     33.00  81.00   0.50    5.94    --  105.86 -61.00 -60.00   96
 12  ω     33.00  81.00   0.50    5.94    --  105.86 -61.00 -30.00   96
 13  ω     33.00  81.00   0.50    5.94    --  105.86 -61.00-120.00   96
 14  ω     33.00  81.00   0.50    5.94    --  105.86 -61.00-180.00   96
 15  ω     33.00  81.00   0.50    5.94    --  105.86 -61.00-150.00   96
 16  ω     33.00  81.00   0.50    5.94    --  105.86 -61.00 150.00   96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0133594000
_diffrn_orient_matrix_UB_12      -0.0725866000
_diffrn_orient_matrix_UB_13      -0.0239570000
_diffrn_orient_matrix_UB_21      -0.0371745000
_diffrn_orient_matrix_UB_22      -0.0091099000
_diffrn_orient_matrix_UB_23      -0.0369768000
_diffrn_orient_matrix_UB_31      0.0178883000
_diffrn_orient_matrix_UB_32      0.0352409000
_diffrn_orient_matrix_UB_33      -0.0591633000
_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              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11703
_reflns_number_total             12392
_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         1.111
_refine_diff_density_min         -0.968
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1123
_refine_ls_number_reflns         12392
_refine_ls_number_restraints     482
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0673
_refine_ls_restrained_S_all      1.122
_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)+(0.0965P)²+32.2158P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1829
_refine_ls_wR_factor_ref         0.1855
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 F15B-C60 \\sim F15-C60 \\sim F14B-C60 \\sim F14-C60 \\sim F16B-C60 \\sim
F16-C60
 with sigma of 0.02
 F17B-C67 \\sim F17-C67 \\sim F19B-C67 \\sim F18-C67 \\sim F18B-C67 \\sim
F19-C67
 with sigma of 0.02
 C72-C71 \\sim C72B-C71 \\sim C73-C72 \\sim C73B-C72B \\sim C74-C73 \\sim
C74B-C73B \\sim C74B-C69 ~
 C74-C69
 with sigma of 0.02
 C76-C73 \\sim C76B-C73B
 with sigma of 0.02
 F26-C76 \\sim F28-C76 \\sim F27-C76 \\sim F28B-C76B \\sim F27B-C76B \\sim
F26B-C76B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C60 \\sim F14 \\sim F15 \\sim F16 \\sim F15B \\sim F16B \\sim F14B: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08
C67 \\sim F17 \\sim F18 \\sim F19 \\sim F17B \\sim F18B \\sim F19B: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08
C72 \\sim C72B \\sim C73 \\sim C73B \\sim C74 \\sim C74B: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08
C76 \\sim C76B: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
F27B \\sim F26 \\sim F27 \\sim F28B \\sim F26B \\sim F28: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08
Uanis(F14) = Uanis(F14B)
4. Rigid body (RIGU) restrains
 C60, F14, F15, F16, F15B, F16B, F14B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C67, F17, F18, F19, F17B, F18B, F19B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C72, C73, C74, C76, C72B, C73B, C74B, C76B, F26, F27, F28, F26B, F27B, F28B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C72B)=Sof(H72B)=Sof(C73B)=Sof(C74B)=Sof(H74B)=Sof(C76B)=Sof(F26B)=
 Sof(F27B)=Sof(F28B)=1-FVAR(1)
 Sof(C72)=Sof(H72)=Sof(C73)=Sof(C74)=Sof(H74)=Sof(C76)=Sof(F26)=Sof(F27)=
 Sof(F28)=FVAR(1)
 Sof(F17B)=Sof(F18B)=Sof(F19B)=1-FVAR(2)
 Sof(F17)=Sof(F18)=Sof(F19)=FVAR(2)
 Sof(F14B)=Sof(F15B)=Sof(F16B)=1-FVAR(3)
 Sof(F14)=Sof(F15)=Sof(F16)=FVAR(3)
 Fixed Sof: Cl1S(0.5) Cl2S(0.5) C1S(0.5) H1SA(0.5) H1SB(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C1S(H1SA,H1SB)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C5(H5), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13),
 C14(H14), C19(H19), C20(H20), C21(H21), C23(H23), C24(H24), C25(H25), C30(H30),
  C31(H31), C32(H32), C34(H34), C35(H35), C36(H36), C40(H40), C42(H42),
 C44(H44), C46(H46), C48(H48), C50(H50), C54(H54), C56(H56), C58(H58), C62(H62),
  C64(H64), C66(H66), C70(H70), C72(H72), C74(H74), C72B(H72B), C74B(H74B)
;
_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
Br Br 0.53857(2) 0.76419(2) 0.71404(2) 0.03659(14) Uani 1 1 d . . . . .
Ni Ni 0.47698(2) 0.75817(3) 0.67844(3) 0.02494(17) Uani 1 1 d . . . . .
F1 F 0.41791(9) 0.90563(19) 0.4698(2) 0.0884(13) Uani 1 1 d . . . . .
F2 F 0.42336(14) 0.9671(2) 0.6852(3) 0.1174(19) Uani 1 1 d . . . . .
F3 F 0.44847(8) 0.49510(15) 0.50630(12) 0.0507(6) Uani 1 1 d . . . . .
F4 F 0.51235(6) 0.57612(13) 0.68674(11) 0.0389(5) Uani 1 1 d . . . . .
N1 N 0.48967(8) 0.74997(15) 0.58970(14) 0.0257(6) Uani 1 1 d . . . . .
N2 N 0.42584(8) 0.74406(15) 0.64974(14) 0.0252(6) Uani 1 1 d . . . . .
C1 C 0.47510(12) 0.8941(2) 0.5251(2) 0.0437(10) Uani 1 1 d . . . . .
H1 H 0.486777 0.877910 0.486900 0.052 Uiso 1 1 calc R . . . .
C2 C 0.43737(14) 0.9128(3) 0.5245(3) 0.0593(14) Uani 1 1 d . . . . .
C3 C 0.41917(17) 0.9360(3) 0.5764(4) 0.0731(18) Uani 1 1 d . . . . .
H3 H 0.393140 0.947315 0.575092 0.088 Uiso 1 1 calc R . . . .
C4 C 0.4395(2) 0.9425(3) 0.6308(4) 0.078(2) Uani 1 1 d . . . . .
C5 C 0.47822(17) 0.9237(2) 0.6361(3) 0.0593(14) Uani 1 1 d . . . . .
H5 H 0.491344 0.928002 0.675543 0.071 Uiso 1 1 calc R . . . .
C6 C 0.49602(12) 0.8989(2) 0.5814(2) 0.0401(9) Uani 1 1 d . . . . .
C7 C 0.53696(11) 0.8810(2) 0.5808(2) 0.0380(9) Uani 1 1 d . . . . .
C8 C 0.56224(14) 0.9348(3) 0.5893(3) 0.0529(12) Uani 1 1 d . . . . .
H8 H 0.553223 0.980204 0.600804 0.064 Uiso 1 1 calc R . . . .
C9 C 0.60089(15) 0.9246(3) 0.5816(3) 0.0669(16) Uani 1 1 d . . . . .
H9 H 0.617903 0.962421 0.588599 0.080 Uiso 1 1 calc R . . . .
C10 C 0.61396(13) 0.8606(3) 0.5640(3) 0.0626(15) Uani 1 1 d . . . . .
H10 H 0.640176 0.854410 0.557054 0.075 Uiso 1 1 calc R . . . .
C11 C 0.58919(12) 0.8018(2) 0.5555(2) 0.0424(9) Uani 1 1 d . . . . .
C12 C 0.60333(11) 0.7347(3) 0.5376(2) 0.0463(11) Uani 1 1 d . . . . .
H12 H 0.629465 0.729421 0.529341 0.056 Uiso 1 1 calc R . . . .
C13 C 0.58024(11) 0.6779(2) 0.5319(2) 0.0393(9) Uani 1 1 d . . . . .
H13 H 0.589907 0.633774 0.517946 0.047 Uiso 1 1 calc R . . . .
C14 C 0.54175(10) 0.6853(2) 0.54692(17) 0.0308(8) Uani 1 1 d . . . . .
H14 H 0.525641 0.645386 0.544984 0.037 Uiso 1 1 calc R . . . .
C15 C 0.52752(10) 0.7489(2) 0.56414(17) 0.0274(7) Uani 1 1 d . . . . .
C16 C 0.55005(10) 0.8119(2) 0.56691(18) 0.0330(8) Uani 1 1 d . . . . .
C17 C 0.46075(9) 0.73454(17) 0.55482(17) 0.0238(7) Uani 1 1 d . . . . .
C18 C 0.45377(10) 0.72186(18) 0.48704(16) 0.0255(7) Uani 1 1 d . . . . .
C19 C 0.47563(11) 0.7195(2) 0.43226(17) 0.0313(8) Uani 1 1 d . . . . .
H19 H 0.502105 0.726126 0.434250 0.038 Uiso 1 1 calc R . . . .
C20 C 0.45738(11) 0.7069(2) 0.37333(18) 0.0362(9) Uani 1 1 d . . . . .
H20 H 0.471956 0.706128 0.335197 0.043 Uiso 1 1 calc R . . . .
C21 C 0.41897(11) 0.6956(2) 0.36920(18) 0.0364(9) Uani 1 1 d . . . . .
H21 H 0.407866 0.686889 0.328580 0.044 Uiso 1 1 calc R . . . .
C22 C 0.39595(10) 0.6968(2) 0.42462(17) 0.0301(8) Uani 1 1 d . . . . .
C23 C 0.35675(11) 0.6842(2) 0.42783(18) 0.0364(9) Uani 1 1 d . . . . .
H23 H 0.343181 0.673403 0.389880 0.044 Uiso 1 1 calc R . . . .
C24 C 0.33824(10) 0.6875(2) 0.48518(19) 0.0352(8) Uani 1 1 d . . . . .
H24 H 0.311902 0.678950 0.485871 0.042 Uiso 1 1 calc R . . . .
C25 C 0.35661(10) 0.70307(19) 0.54328(17) 0.0287(7) Uani 1 1 d . . . . .
H25 H 0.343000 0.704932 0.582394 0.034 Uiso 1 1 calc R . . . .
C26 C 0.39501(9) 0.71560(18) 0.54196(16) 0.0251(7) Uani 1 1 d . . . . .
C27 C 0.41418(10) 0.71109(18) 0.48263(16) 0.0265(7) Uani 1 1 d . . . . .
C28 C 0.42404(10) 0.73160(17) 0.58895(16) 0.0242(7) Uani 1 1 d . . . . .
C29 C 0.39246(10) 0.74383(19) 0.68999(16) 0.0262(7) Uani 1 1 d . . . . .
C30 C 0.38476(11) 0.8064(2) 0.71921(17) 0.0331(8) Uani 1 1 d . . . . .
H30 H 0.401510 0.845055 0.714523 0.040 Uiso 1 1 calc R . . . .
C31 C 0.35184(13) 0.8136(3) 0.75646(19) 0.0455(11) Uani 1 1 d . . . . .
H31 H 0.346601 0.856641 0.777970 0.055 Uiso 1 1 calc R . . . .
C32 C 0.32764(12) 0.7580(3) 0.7612(2) 0.0438(10) Uani 1 1 d . . . . .
H32 H 0.305126 0.763330 0.785228 0.053 Uiso 1 1 calc R . . . .
C33 C 0.33518(11) 0.6932(3) 0.73138(19) 0.0408(9) Uani 1 1 d . . . . .
C34 C 0.30823(12) 0.6378(3) 0.7336(2) 0.0502(12) Uani 1 1 d . . . . .
H34 H 0.285277 0.644902 0.755993 0.060 Uiso 1 1 calc R . . . .
C35 C 0.31455(13) 0.5750(3) 0.7046(3) 0.0529(12) Uani 1 1 d . . . . .
H35 H 0.295570 0.539770 0.704329 0.063 Uiso 1 1 calc R . . . .
C36 C 0.34906(11) 0.5626(2) 0.6751(2) 0.0410(9) Uani 1 1 d . . . . .
H36 H 0.353515 0.517682 0.656409 0.049 Uiso 1 1 calc R . . . .
C37 C 0.37709(10) 0.6130(2) 0.67183(17) 0.0303(8) Uani 1 1 d . . . . .
C38 C 0.36959(10) 0.6826(2) 0.69743(17) 0.0311(8) Uani 1 1 d . . . . .
C39 C 0.41374(10) 0.58962(19) 0.64504(17) 0.0290(7) Uani 1 1 d . . . . .
C40 C 0.41446(11) 0.5555(2) 0.58569(18) 0.0335(8) Uani 1 1 d . . . . .
H40 H 0.392151 0.550595 0.561021 0.040 Uiso 1 1 calc R . . . .
C41 C 0.44821(12) 0.5291(2) 0.56373(18) 0.0358(8) Uani 1 1 d . . . . .
C42 C 0.48165(11) 0.5356(2) 0.59554(19) 0.0350(8) Uani 1 1 d . . . . .
H42 H 0.504577 0.517703 0.578679 0.042 Uiso 1 1 calc R . . . .
C43 C 0.47988(10) 0.5698(2) 0.65390(18) 0.0310(8) Uani 1 1 d . . . . .
C44 C 0.44711(10) 0.59665(19) 0.67998(17) 0.0289(7) Uani 1 1 d . . . . .
H44 H 0.447253 0.619269 0.720566 0.035 Uiso 1 1 calc R . . . .
B B 0.30760(11) 0.6668(2) 0.22874(18) 0.0264(8) Uani 1 1 d . . . . .
C45 C 0.28739(10) 0.63229(19) 0.16480(16) 0.0270(7) Uani 1 1 d . . . . .
C46 C 0.30773(10) 0.60325(19) 0.11441(16) 0.0281(7) Uani 1 1 d . . . . .
H46 H 0.334374 0.601151 0.117691 0.034 Uiso 1 1 calc R . . . .
C47 C 0.29061(10) 0.5771(2) 0.05932(16) 0.0287(7) Uani 1 1 d . . . . .
C48 C 0.25204(10) 0.57946(19) 0.05167(16) 0.0281(7) Uani 1 1 d . . . . .
H48 H 0.240297 0.561626 0.014154 0.034 Uiso 1 1 calc R . . . .
C49 C 0.23118(10) 0.6088(2) 0.10079(17) 0.0296(7) Uani 1 1 d . . . . .
C50 C 0.24833(10) 0.6347(2) 0.15577(16) 0.0287(7) Uani 1 1 d . . . . .
H50 H 0.233043 0.654647 0.188383 0.034 Uiso 1 1 calc R . . . .
C51 C 0.31448(11) 0.5446(2) 0.00841(18) 0.0363(9) Uani 1 1 d . . . . .
C52 C 0.18923(11) 0.6115(2) 0.09596(18) 0.0355(8) Uani 1 1 d . . . . .
F5 F 0.32417(10) 0.47860(18) 0.02362(14) 0.0716(9) Uani 1 1 d . . . . .
F6 F 0.29701(7) 0.53831(19) -0.04761(11) 0.0621(8) Uani 1 1 d . . . . .
F7 F 0.34649(9) 0.5770(2) -0.00046(16) 0.0864(13) Uani 1 1 d . . . . .
F8 F 0.17618(7) 0.5914(2) 0.03903(13) 0.0648(9) Uani 1 1 d . . . . .
F9 F 0.17235(7) 0.57073(15) 0.14053(13) 0.0510(6) Uani 1 1 d . . . . .
F10 F 0.17570(7) 0.67599(15) 0.10702(14) 0.0536(7) Uani 1 1 d . . . . .
C53 C 0.34746(9) 0.62493(18) 0.24303(15) 0.0246(7) Uani 1 1 d . . . . .
C54 C 0.38003(10) 0.64149(19) 0.20861(15) 0.0259(7) Uani 1 1 d . . . . .
H54 H 0.378889 0.677973 0.177511 0.031 Uiso 1 1 calc R . . . .
C55 C 0.41403(10) 0.60670(19) 0.21808(15) 0.0260(7) Uani 1 1 d . . . . .
C56 C 0.41721(10) 0.5532(2) 0.26272(16) 0.0299(8) Uani 1 1 d . . . . .
H56 H 0.440504 0.529895 0.269700 0.036 Uiso 1 1 calc R . . . .
C57 C 0.38519(10) 0.5348(2) 0.29706(17) 0.0316(8) Uani 1 1 d . . . . .
C58 C 0.35124(10) 0.57016(19) 0.28752(15) 0.0268(7) Uani 1 1 d . . . . .
H58 H 0.329930 0.556615 0.312070 0.032 Uiso 1 1 calc R . . . .
C59 C 0.44781(11) 0.6313(2) 0.18175(18) 0.0327(8) Uani 1 1 d . . . . .
C60 C 0.38769(11) 0.4775(3) 0.34615(19) 0.0474(10) Uani 1 1 d D U . . .
F11 F 0.45812(7) 0.69712(13) 0.19930(15) 0.0529(7) Uani 1 1 d . . . . .
F12 F 0.47834(6) 0.59123(13) 0.19067(11) 0.0399(5) Uani 1 1 d . . . . .
F13 F 0.44221(7) 0.63401(16) 0.11870(11) 0.0497(6) Uani 1 1 d . . . . .
F14 F 0.40527(11) 0.4169(2) 0.32005(18) 0.0539(9) Uani 0.725(5) 1 d D U P A 1
F15 F 0.4080(3) 0.4906(3) 0.3936(3) 0.107(3) Uani 0.725(5) 1 d D U P A 1
F16 F 0.3553(2) 0.4501(5) 0.3609(5) 0.080(3) Uani 0.725(5) 1 d D U P A 1
F14B F 0.4221(3) 0.4571(6) 0.3590(5) 0.0539(9) Uani 0.275(5) 1 d D U P A 2
F15B F 0.3810(3) 0.5165(5) 0.4072(4) 0.045(2) Uani 0.275(5) 1 d D U P A 2
F16B F 0.3592(5) 0.4349(11) 0.3525(9) 0.057(5) Uani 0.275(5) 1 d D U P A 2
C61 C 0.27906(10) 0.6593(2) 0.29028(16) 0.0275(7) Uani 1 1 d . . . . .
C62 C 0.27187(10) 0.7136(2) 0.33340(17) 0.0305(8) Uani 1 1 d . . . . .
H62 H 0.283424 0.758174 0.326732 0.037 Uiso 1 1 calc R . . . .
C63 C 0.24806(10) 0.7046(2) 0.38645(17) 0.0332(8) Uani 1 1 d . . . . .
C64 C 0.23060(10) 0.6410(2) 0.39787(17) 0.0353(8) Uani 1 1 d . . . . .
H64 H 0.214906 0.634684 0.434253 0.042 Uiso 1 1 calc R . . . .
C65 C 0.23653(10) 0.5862(2) 0.35473(17) 0.0312(8) Uani 1 1 d . . . . .
C66 C 0.26030(10) 0.5957(2) 0.30218(16) 0.0285(7) Uani 1 1 d . . . . .
H66 H 0.263886 0.557497 0.273381 0.034 Uiso 1 1 calc R . . . .
C67 C 0.24011(12) 0.7661(2) 0.42975(19) 0.0454(10) Uani 1 1 d D U . . .
C68 C 0.21579(12) 0.5182(2) 0.36186(19) 0.0396(9) Uani 1 1 d . . . . .
F17 F 0.2624(3) 0.8200(4) 0.4222(5) 0.091(4) Uani 0.591(15) 1 d D U P B 1
F18 F 0.20495(18) 0.7821(6) 0.4302(5) 0.098(5) Uani 0.591(15) 1 d D U P B 1
F19 F 0.2465(3) 0.7473(3) 0.4915(2) 0.071(2) Uani 0.591(15) 1 d D U P B 1
F17B F 0.2702(3) 0.7980(9) 0.4475(9) 0.104(6) Uani 0.409(15) 1 d D U P B 2
F18B F 0.2188(6) 0.7530(6) 0.4783(7) 0.106(6) Uani 0.409(15) 1 d D U P B 2
F19B F 0.2225(4) 0.8181(5) 0.3983(5) 0.076(4) Uani 0.409(15) 1 d D U P B 2
F20 F 0.20338(10) 0.50655(18) 0.42077(13) 0.0668(8) Uani 1 1 d . . . . .
F21 F 0.18550(8) 0.51636(17) 0.32422(15) 0.0658(8) Uani 1 1 d . . . . .
F22 F 0.23638(9) 0.46243(15) 0.34534(17) 0.0651(8) Uani 1 1 d . . . . .
C69 C 0.31747(12) 0.7495(2) 0.21582(18) 0.0352(9) Uani 1 1 d D . . . .
C70 C 0.34129(11) 0.7869(2) 0.2567(2) 0.0355(8) Uani 1 1 d . . . . .
H70 H 0.351898 0.762555 0.292139 0.043 Uiso 1 1 calc R . . . .
C71 C 0.35041(14) 0.8574(2) 0.2489(2) 0.0487(11) Uani 1 1 d D . . . .
C72 C 0.3457(4) 0.8971(6) 0.1952(5) 0.035(3) Uani 0.397(6) 1 d D U P C 1
H72 H 0.354959 0.943551 0.189070 0.041 Uiso 0.397(6) 1 calc R . P C 1
C73 C 0.3252(3) 0.8587(5) 0.1511(4) 0.032(2) Uani 0.397(6) 1 d D U P C 1
C74 C 0.3123(4) 0.7899(5) 0.1604(5) 0.027(3) Uani 0.397(6) 1 d D U P C 1
H74 H 0.298903 0.768676 0.126174 0.032 Uiso 0.397(6) 1 calc R . P C 1
C75 C 0.37632(13) 0.8912(2) 0.2998(3) 0.0553(13) Uani 1 1 d . . . . .
C76 C 0.3168(3) 0.8944(5) 0.0877(5) 0.054(3) Uani 0.397(6) 1 d D U P C 1
C72B C 0.3287(3) 0.8910(6) 0.1994(5) 0.065(3) Uani 0.603(6) 1 d D U P C 2
H72B H 0.332845 0.939905 0.192677 0.078 Uiso 0.603(6) 1 calc R . P C 2
C73B C 0.3016(4) 0.8577(4) 0.1598(4) 0.062(2) Uani 0.603(6) 1 d D U P C 2
C74B C 0.2955(3) 0.7850(5) 0.1683(5) 0.046(2) Uani 0.603(6) 1 d D U P C 2
H74B H 0.277369 0.760337 0.143408 0.055 Uiso 0.603(6) 1 calc R . P C 2
C76B C 0.2799(4) 0.8978(6) 0.1080(5) 0.092(3) Uani 0.603(6) 1 d D U P C 2
F23 F 0.36054(9) 0.89396(16) 0.35619(14) 0.0618(8) Uani 1 1 d . . . . .
F24 F 0.40847(10) 0.8559(2) 0.3052(3) 0.1010(15) Uani 1 1 d . . . . .
F25 F 0.38530(10) 0.95748(16) 0.28261(19) 0.0780(10) Uani 1 1 d . . . . .
F26 F 0.3431(3) 0.9389(4) 0.0703(3) 0.065(2) Uani 0.397(6) 1 d D U P C 1
F27 F 0.3127(3) 0.8492(4) 0.0405(3) 0.088(4) Uani 0.397(6) 1 d D U P C 1
F28 F 0.2857(3) 0.9309(7) 0.0907(8) 0.089(4) Uani 0.397(6) 1 d D U P C 1
F26B F 0.3028(5) 0.9222(7) 0.0636(5) 0.151(5) Uani 0.603(6) 1 d D U P C 2
F27B F 0.2638(2) 0.9539(3) 0.1325(4) 0.095(2) Uani 0.603(6) 1 d D U P C 2
F28B F 0.2520(3) 0.8610(4) 0.0840(4) 0.139(4) Uani 0.603(6) 1 d D U P C 2
Cl1S Cl 0.49568(8) 0.88285(14) 0.33815(12) 0.0602(6) Uani 0.5 1 d . . P . .
Cl2S Cl 0.56575(8) 0.8485(2) 0.40059(13) 0.0769(9) Uani 0.5 1 d . . P . .
C1S C 0.5439(3) 0.8689(5) 0.3286(4) 0.052(2) Uani 0.5 1 d . . P . .
H1SA H 0.547909 0.829774 0.297906 0.062 Uiso 0.5 1 calc R . P . .
H1SB H 0.555544 0.911817 0.310341 0.062 Uiso 0.5 1 calc R . 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
Br Ni 2.3139(7) . ?
Br Ni 2.3153(7) 3_656 ?
Ni N1 1.914(3) . ?
Ni N2 1.932(3) . ?
F1 C2 1.342(7) . ?
F2 C4 1.353(7) . ?
F3 C41 1.362(4) . ?
F4 C43 1.348(4) . ?
N1 C15 1.447(5) . ?
N1 C17 1.293(5) . ?
N2 C28 1.293(5) . ?
N2 C29 1.454(5) . ?
C1 C2 1.387(7) . ?
C1 C6 1.395(7) . ?
C2 C3 1.337(9) . ?
C3 C4 1.352(10) . ?
C4 C5 1.427(9) . ?
C5 C6 1.387(7) . ?
C6 C7 1.494(6) . ?
C7 C8 1.371(6) . ?
C7 C16 1.422(6) . ?
C8 C9 1.397(8) . ?
C9 C10 1.351(8) . ?
C10 C11 1.431(7) . ?
C11 C12 1.418(7) . ?
C11 C16 1.423(6) . ?
C12 C13 1.360(6) . ?
C13 C14 1.410(5) . ?
C14 C15 1.357(5) . ?
C15 C16 1.439(5) . ?
C17 C18 1.457(5) . ?
C17 C28 1.488(5) . ?
C18 C19 1.383(5) . ?
C18 C27 1.425(5) . ?
C19 C20 1.412(5) . ?
C20 C21 1.384(6) . ?
C21 C22 1.417(5) . ?
C22 C23 1.415(5) . ?
C22 C27 1.400(5) . ?
C23 C24 1.368(6) . ?
C24 C25 1.409(5) . ?
C25 C26 1.385(5) . ?
C26 C27 1.417(5) . ?
C26 C28 1.456(5) . ?
C29 C30 1.362(5) . ?
C29 C38 1.426(5) . ?
C30 C31 1.412(6) . ?
C31 C32 1.364(7) . ?
C32 C33 1.404(7) . ?
C33 C34 1.424(7) . ?
C33 C38 1.428(5) . ?
C34 C35 1.354(8) . ?
C35 C36 1.393(7) . ?
C36 C37 1.382(6) . ?
C37 C38 1.449(6) . ?
C37 C39 1.485(5) . ?
C39 C40 1.399(5) . ?
C39 C44 1.399(5) . ?
C40 C41 1.378(6) . ?
C41 C42 1.367(6) . ?
C42 C43 1.382(5) . ?
C43 C44 1.383(5) . ?
B C45 1.652(5) . ?
B C53 1.652(5) . ?
B C61 1.643(5) . ?
B C69 1.629(6) . ?
C45 C46 1.391(5) . ?
C45 C50 1.401(5) . ?
C46 C47 1.393(5) . ?
C47 C48 1.381(5) . ?
C47 C51 1.494(5) . ?
C48 C49 1.382(5) . ?
C49 C50 1.389(5) . ?
C49 C52 1.495(5) . ?
C51 F5 1.337(5) . ?
C51 F6 1.330(4) . ?
C51 F7 1.306(5) . ?
C52 F8 1.331(5) . ?
C52 F9 1.350(5) . ?
C52 F10 1.335(5) . ?
C53 C54 1.398(5) . ?
C53 C58 1.400(5) . ?
C54 C55 1.391(5) . ?
C55 C56 1.382(5) . ?
C55 C59 1.495(5) . ?
C56 C57 1.390(5) . ?
C57 C58 1.395(5) . ?
C57 C60 1.496(6) . ?
C59 F11 1.351(5) . ?
C59 F12 1.338(5) . ?
C59 F13 1.333(4) . ?
C60 F14 1.417(6) . ?
C60 F15 1.251(6) . ?
C60 F16 1.299(7) . ?
C60 F14B 1.311(9) . ?
C60 F15B 1.494(9) . ?
C60 F16B 1.301(12) . ?
C61 C62 1.392(5) . ?
C61 C66 1.401(5) . ?
C62 C63 1.405(5) . ?
C63 C64 1.377(6) . ?
C63 C67 1.503(6) . ?
C64 C65 1.391(6) . ?
C65 C66 1.396(5) . ?
C65 C68 1.493(6) . ?
C67 F17 1.302(8) . ?
C67 F18 1.286(6) . ?
C67 F19 1.357(7) . ?
C67 F17B 1.283(10) . ?
C67 F18B 1.290(9) . ?
C67 F19B 1.340(8) . ?
C68 F20 1.325(5) . ?
C68 F21 1.333(5) . ?
C68 F22 1.332(5) . ?
C69 C70 1.397(6) . ?
C69 C74 1.399(10) . ?
C69 C74B 1.431(9) . ?
C70 C71 1.386(6) . ?
C71 C72 1.360(10) . ?
C71 C75 1.545(7) . ?
C71 C72B 1.439(10) . ?
C72 C73 1.381(11) . ?
C73 C74 1.396(10) . ?
C73 C76 1.517(12) . ?
C75 F23 1.306(7) . ?
C75 F24 1.329(6) . ?
C75 F25 1.346(6) . ?
C76 F26 1.311(11) . ?
C76 F27 1.314(10) . ?
C76 F28 1.303(12) . ?
C72B C73B 1.417(11) . ?
C73B C74B 1.408(10) . ?
C73B C76B 1.530(13) . ?
C76B F26B 1.318(11) . ?
C76B F27B 1.314(11) . ?
C76B F28B 1.312(11) . ?
Cl1S C1S 1.745(12) . ?
Cl2S C1S 1.736(10) . ?

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
Ni Br Ni 94.78(2) . 3_656 ?
Br Ni Br 84.94(2) . 3_656 ?
N1 Ni Br 178.16(9) . 3_656 ?
N1 Ni Br 95.30(9) . . ?
N1 Ni N2 84.83(12) . . ?
N2 Ni Br 174.85(9) . . ?
N2 Ni Br 94.77(9) . 3_656 ?
C15 N1 Ni 125.3(2) . . ?
C17 N1 Ni 112.1(2) . . ?
C17 N1 C15 121.8(3) . . ?
C28 N2 Ni 112.1(2) . . ?
C28 N2 C29 121.8(3) . . ?
C29 N2 Ni 126.0(2) . . ?
C2 C1 C6 120.4(5) . . ?
F1 C2 C1 118.7(6) . . ?
C3 C2 F1 118.3(5) . . ?
C3 C2 C1 123.0(6) . . ?
C2 C3 C4 117.0(5) . . ?
F2 C4 C5 115.4(7) . . ?
C3 C4 F2 120.8(7) . . ?
C3 C4 C5 123.8(5) . . ?
C6 C5 C4 117.5(6) . . ?
C1 C6 C7 119.8(4) . . ?
C5 C6 C1 118.3(5) . . ?
C5 C6 C7 121.9(5) . . ?
C8 C7 C6 117.9(4) . . ?
C8 C7 C16 119.9(4) . . ?
C16 C7 C6 122.0(3) . . ?
C7 C8 C9 121.7(5) . . ?
C10 C9 C8 119.6(4) . . ?
C9 C10 C11 121.5(4) . . ?
C12 C11 C10 120.9(4) . . ?
C12 C11 C16 120.7(4) . . ?
C16 C11 C10 118.4(4) . . ?
C13 C12 C11 121.4(4) . . ?
C12 C13 C14 119.1(4) . . ?
C15 C14 C13 120.6(4) . . ?
C14 C15 N1 117.2(3) . . ?
C14 C15 C16 122.8(3) . . ?
C16 C15 N1 119.4(3) . . ?
C7 C16 C11 118.5(4) . . ?
C7 C16 C15 126.3(3) . . ?
C11 C16 C15 115.2(4) . . ?
N1 C17 C18 136.0(3) . . ?
N1 C17 C28 115.8(3) . . ?
C18 C17 C28 108.1(3) . . ?
C19 C18 C17 135.5(3) . . ?
C19 C18 C27 119.8(3) . . ?
C27 C18 C17 104.7(3) . . ?
C18 C19 C20 117.9(3) . . ?
C21 C20 C19 122.2(4) . . ?
C20 C21 C22 121.0(3) . . ?
C23 C22 C21 127.2(3) . . ?
C27 C22 C21 116.3(3) . . ?
C27 C22 C23 116.6(3) . . ?
C24 C23 C22 120.5(3) . . ?
C23 C24 C25 122.7(3) . . ?
C26 C25 C24 118.4(3) . . ?
C25 C26 C27 118.7(3) . . ?
C25 C26 C28 136.1(3) . . ?
C27 C26 C28 105.2(3) . . ?
C22 C27 C18 122.7(3) . . ?
C22 C27 C26 123.1(3) . . ?
C26 C27 C18 114.2(3) . . ?
N2 C28 C17 114.8(3) . . ?
N2 C28 C26 137.3(3) . . ?
C26 C28 C17 107.8(3) . . ?
C30 C29 N2 114.9(3) . . ?
C30 C29 C38 123.1(3) . . ?
C38 C29 N2 122.0(3) . . ?
C29 C30 C31 119.9(4) . . ?
C32 C31 C30 119.1(4) . . ?
C31 C32 C33 121.6(4) . . ?
C32 C33 C34 120.3(4) . . ?
C32 C33 C38 120.5(4) . . ?
C34 C33 C38 119.2(4) . . ?
C35 C34 C33 121.6(4) . . ?
C34 C35 C36 119.5(4) . . ?
C37 C36 C35 122.6(4) . . ?
C36 C37 C38 118.7(4) . . ?
C36 C37 C39 116.3(4) . . ?
C38 C37 C39 124.9(3) . . ?
C29 C38 C33 115.3(4) . . ?
C29 C38 C37 126.7(3) . . ?
C33 C38 C37 118.0(4) . . ?
C40 C39 C37 119.2(3) . . ?
C40 C39 C44 119.4(3) . . ?
C44 C39 C37 121.2(3) . . ?
C41 C40 C39 118.6(3) . . ?
F3 C41 C40 118.1(4) . . ?
F3 C41 C42 117.7(4) . . ?
C42 C41 C40 124.2(4) . . ?
C41 C42 C43 115.5(4) . . ?
F4 C43 C42 116.8(3) . . ?
F4 C43 C44 119.2(3) . . ?
C42 C43 C44 124.0(4) . . ?
C43 C44 C39 118.2(3) . . ?
C53 B C45 109.1(3) . . ?
C61 B C45 109.2(3) . . ?
C61 B C53 110.2(3) . . ?
C69 B C45 110.0(3) . . ?
C69 B C53 108.0(3) . . ?
C69 B C61 110.3(3) . . ?
C46 C45 B 122.9(3) . . ?
C46 C45 C50 115.2(3) . . ?
C50 C45 B 121.8(3) . . ?
C45 C46 C47 122.6(3) . . ?
C46 C47 C51 119.1(3) . . ?
C48 C47 C46 121.2(3) . . ?
C48 C47 C51 119.7(3) . . ?
C47 C48 C49 117.3(3) . . ?
C48 C49 C50 121.3(3) . . ?
C48 C49 C52 119.9(3) . . ?
C50 C49 C52 118.8(3) . . ?
C49 C50 C45 122.3(3) . . ?
F5 C51 C47 111.4(3) . . ?
F6 C51 C47 113.5(3) . . ?
F6 C51 F5 104.2(3) . . ?
F7 C51 C47 113.6(3) . . ?
F7 C51 F5 104.5(4) . . ?
F7 C51 F6 108.9(4) . . ?
F8 C52 C49 113.4(3) . . ?
F8 C52 F9 107.3(3) . . ?
F8 C52 F10 106.9(3) . . ?
F9 C52 C49 112.1(3) . . ?
F10 C52 C49 112.2(3) . . ?
F10 C52 F9 104.2(3) . . ?
C54 C53 B 120.6(3) . . ?
C54 C53 C58 115.4(3) . . ?
C58 C53 B 124.0(3) . . ?
C55 C54 C53 122.6(3) . . ?
C54 C55 C59 118.5(3) . . ?
C56 C55 C54 121.0(3) . . ?
C56 C55 C59 120.4(3) . . ?
C55 C56 C57 117.8(3) . . ?
C56 C57 C58 120.9(3) . . ?
C56 C57 C60 119.2(3) . . ?
C58 C57 C60 119.9(3) . . ?
C57 C58 C53 122.3(3) . . ?
F11 C59 C55 111.6(3) . . ?
F12 C59 C55 113.7(3) . . ?
F12 C59 F11 105.5(3) . . ?
F13 C59 C55 113.2(3) . . ?
F13 C59 F11 105.9(3) . . ?
F13 C59 F12 106.3(3) . . ?
F14 C60 C57 110.6(3) . . ?
F15 C60 C57 115.7(4) . . ?
F15 C60 F14 102.2(5) . . ?
F15 C60 F16 113.7(7) . . ?
F16 C60 C57 113.6(5) . . ?
F16 C60 F14 99.0(6) . . ?
F14B C60 C57 114.2(5) . . ?
F14B C60 F15B 96.9(8) . . ?
F15B C60 C57 102.5(4) . . ?
F16B C60 C57 118.3(10) . . ?
F16B C60 F14B 121.4(12) . . ?
F16B C60 F15B 95.5(10) . . ?
C62 C61 B 123.7(3) . . ?
C62 C61 C66 115.8(3) . . ?
C66 C61 B 120.5(3) . . ?
C61 C62 C63 122.0(4) . . ?
C62 C63 C67 119.5(4) . . ?
C64 C63 C62 121.0(3) . . ?
C64 C63 C67 119.4(3) . . ?
C63 C64 C65 118.3(3) . . ?
C64 C65 C66 120.3(4) . . ?
C64 C65 C68 120.4(3) . . ?
C66 C65 C68 119.2(3) . . ?
C65 C66 C61 122.6(3) . . ?
F17 C67 C63 115.0(5) . . ?
F17 C67 F19 102.7(6) . . ?
F18 C67 C63 111.8(4) . . ?
F18 C67 F17 113.9(8) . . ?
F18 C67 F19 102.6(7) . . ?
F19 C67 C63 109.6(4) . . ?
F17B C67 C63 112.5(7) . . ?
F17B C67 F18B 110.7(12) . . ?
F17B C67 F19B 100.5(9) . . ?
F18B C67 C63 115.8(6) . . ?
F18B C67 F19B 104.7(9) . . ?
F19B C67 C63 111.4(5) . . ?
F20 C68 C65 113.6(4) . . ?
F20 C68 F21 105.9(4) . . ?
F20 C68 F22 106.9(4) . . ?
F21 C68 C65 111.2(3) . . ?
F22 C68 C65 112.9(3) . . ?
F22 C68 F21 105.7(4) . . ?
C70 C69 B 121.2(3) . . ?
C70 C69 C74 107.8(6) . . ?
C70 C69 C74B 121.1(5) . . ?
C74 C69 B 129.5(6) . . ?
C74B C69 B 116.7(5) . . ?
C71 C70 C69 124.1(4) . . ?
C70 C71 C75 117.3(4) . . ?
C70 C71 C72B 112.7(6) . . ?
C72 C71 C70 127.0(6) . . ?
C72 C71 C75 114.3(6) . . ?
C72B C71 C75 129.1(6) . . ?
C71 C72 C73 108.9(8) . . ?
C72 C73 C74 124.8(9) . . ?
C72 C73 C76 116.8(8) . . ?
C74 C73 C76 118.3(8) . . ?
C73 C74 C69 125.8(9) . . ?
F23 C75 C71 112.4(4) . . ?
F23 C75 F24 108.2(5) . . ?
F23 C75 F25 107.7(4) . . ?
F24 C75 C71 111.3(4) . . ?
F24 C75 F25 106.8(4) . . ?
F25 C75 C71 110.2(5) . . ?
F26 C76 C73 112.8(9) . . ?
F26 C76 F27 106.9(9) . . ?
F27 C76 C73 112.5(8) . . ?
F28 C76 C73 111.2(11) . . ?
F28 C76 F26 106.0(10) . . ?
F28 C76 F27 106.9(12) . . ?
C73B C72B C71 125.9(8) . . ?
C72B C73B C76B 122.2(8) . . ?
C74B C73B C72B 118.0(8) . . ?
C74B C73B C76B 119.8(8) . . ?
C73B C74B C69 117.6(8) . . ?
F26B C76B C73B 111.2(10) . . ?
F27B C76B C73B 110.4(9) . . ?
F27B C76B F26B 105.0(10) . . ?
F28B C76B C73B 112.7(9) . . ?
F28B C76B F26B 112.6(13) . . ?
F28B C76B F27B 104.4(10) . . ?
Cl2S C1S Cl1S 111.9(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.296
_oxdiff_exptl_absorpt_empirical_full_min 0.538
