# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_SGGB3
_database_code_depnum_ccdc_archive 'CCDC 1946143'
loop_
_audit_author_name
_audit_author_address
'Thierry Roisnel'
;University of Rennes 
France
;
_audit_update_record             
;
2019-08-08 deposited with the CCDC.	2019-11-27 downloaded from the CCDC.
;


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


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C20 H32 B2 Ir2 S6'
_chemical_formula_sum            'C20 H32 B2 Ir2 S6'
_chemical_formula_weight         870.83
_chemical_compound_source        'synthesis as described'

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


_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.6340(11)
_cell_length_b                   16.2488(15)
_cell_length_c                   14.2081(13)
_cell_angle_alpha                90
_cell_angle_beta                 99.716(4)
_cell_angle_gamma                90
_cell_volume                     2647.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9686
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      27.51
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       fragment
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.080
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.185
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1648
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    10.525
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.266
_exptl_absorpt_correction_T_max  0.431

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

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_reflns_av_r_equivalents  0.0366
_diffrn_reflns_av_uneti/neti     0.0339
_diffrn_reflns_number            23366
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.073
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_reflns_number_total             6048
_reflns_number_gt                5401
_reflns_threshold_expression     >2sigma(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.
;

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

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015); SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2016)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2017)'

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

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0168P)²+12.4759P] 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         6048
_refine_ls_number_parameters     281
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0261
_refine_ls_wR_factor_ref         0.0603
_refine_ls_wR_factor_gt          0.0577
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.910
_refine_diff_density_min         -1.850
_refine_diff_density_rms         0.178

#...............................................................................
# .RES SHELXL file: job.res
# .HKL SHELXL file: job.hkl
#...............................................................................



# ............... End of .HKL file ........................................... 
#------------------------------------------------------------------------------#

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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

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
Ir1 Ir 0.34826(2) 0.62791(2) 0.25852(2) 0.01323(5) Uani 1 1 d . . . . .
C1 C 0.2276(4) 0.5507(3) 0.1597(3) 0.0198(10) Uani 1 1 d . . . . .
C2 C 0.1633(4) 0.5899(3) 0.2239(4) 0.0211(10) Uani 1 1 d . . . . .
C3 C 0.2113(4) 0.5641(3) 0.3197(4) 0.0203(10) Uani 1 1 d . . . . .
C4 C 0.3048(4) 0.5072(3) 0.3131(4) 0.0204(10) Uani 1 1 d . . . . .
C5 C 0.3163(4) 0.4999(3) 0.2141(4) 0.0197(10) Uani 1 1 d . . . . .
C6 C 0.2037(5) 0.5593(4) 0.0527(4) 0.0332(13) Uani 1 1 d . . . . .
H6A H 0.152850 0.514311 0.024994 0.050 Uiso 1 1 calc R U . . .
H6B H 0.277441 0.556944 0.028132 0.050 Uiso 1 1 calc R U . . .
H6C H 0.165316 0.612115 0.035364 0.050 Uiso 1 1 calc R U . . .
C7 C 0.0606(5) 0.6461(4) 0.1977(5) 0.0356(14) Uani 1 1 d . . . . .
H7A H 0.066408 0.674533 0.137866 0.053 Uiso 1 1 calc R U . . .
H7B H 0.059734 0.686710 0.248585 0.053 Uiso 1 1 calc R U . . .
H7C H -0.011570 0.613788 0.189538 0.053 Uiso 1 1 calc R U . . .
C8 C 0.1660(5) 0.5865(4) 0.4085(4) 0.0327(13) Uani 1 1 d . . . . .
H8A H 0.108038 0.545765 0.420470 0.049 Uiso 1 1 calc R U . . .
H8B H 0.129646 0.641028 0.400800 0.049 Uiso 1 1 calc R U . . .
H8C H 0.230585 0.587417 0.462611 0.049 Uiso 1 1 calc R U . . .
C9 C 0.3756(5) 0.4623(3) 0.3933(4) 0.0338(13) Uani 1 1 d . . . . .
H9A H 0.340809 0.408176 0.400125 0.051 Uiso 1 1 calc R U . . .
H9B H 0.377525 0.493732 0.452476 0.051 Uiso 1 1 calc R U . . .
H9C H 0.455145 0.455397 0.380497 0.051 Uiso 1 1 calc R U . . .
C10 C 0.3971(5) 0.4433(3) 0.1741(5) 0.0324(13) Uani 1 1 d . . . . .
H10A H 0.358825 0.389994 0.159281 0.049 Uiso 1 1 calc R U . . .
H10B H 0.468242 0.435461 0.221141 0.049 Uiso 1 1 calc R U . . .
H10C H 0.417280 0.467193 0.115721 0.049 Uiso 1 1 calc R U . . .
Ir2 Ir 0.63744(2) 0.70368(2) 0.25639(2) 0.01247(5) Uani 1 1 d . . . . .
C11 C 0.7498(4) 0.6788(3) 0.1492(3) 0.0174(9) Uani 1 1 d . . . . .
C12 C 0.7503(4) 0.6090(3) 0.2120(4) 0.0202(10) Uani 1 1 d . . . . .
C13 C 0.7993(4) 0.6355(3) 0.3071(4) 0.0210(10) Uani 1 1 d . . . . .
C14 C 0.8267(4) 0.7212(3) 0.3033(4) 0.0200(10) Uani 1 1 d . . . . .
C15 C 0.7960(4) 0.7476(3) 0.2053(4) 0.0176(9) Uani 1 1 d . . . . .
C16 C 0.7110(5) 0.6780(4) 0.0438(4) 0.0290(12) Uani 1 1 d . . . . .
H16A H 0.691137 0.734065 0.021366 0.044 Uiso 1 1 calc R U . . .
H16B H 0.642337 0.642524 0.027881 0.044 Uiso 1 1 calc R U . . .
H16C H 0.774071 0.656833 0.012696 0.044 Uiso 1 1 calc R U . . .
C17 C 0.7150(6) 0.5225(3) 0.1813(5) 0.0361(14) Uani 1 1 d . . . . .
H17A H 0.652757 0.524439 0.125454 0.054 Uiso 1 1 calc R U . . .
H17B H 0.686867 0.493815 0.233619 0.054 Uiso 1 1 calc R U . . .
H17C H 0.782415 0.493156 0.164730 0.054 Uiso 1 1 calc R U . . .
C18 C 0.8204(5) 0.5807(4) 0.3928(5) 0.0379(15) Uani 1 1 d . . . . .
H18A H 0.832319 0.614464 0.450854 0.057 Uiso 1 1 calc R U . . .
H18B H 0.889849 0.547086 0.391029 0.057 Uiso 1 1 calc R U . . .
H18C H 0.752720 0.544789 0.392840 0.057 Uiso 1 1 calc R U . . .
C19 C 0.8852(5) 0.7739(4) 0.3841(4) 0.0358(14) Uani 1 1 d . . . . .
H19A H 0.968486 0.778528 0.380911 0.054 Uiso 1 1 calc R U . . .
H19B H 0.875616 0.748814 0.444979 0.054 Uiso 1 1 calc R U . . .
H19C H 0.849849 0.828807 0.379086 0.054 Uiso 1 1 calc R U . . .
C20 C 0.8162(5) 0.8307(3) 0.1666(4) 0.0279(12) Uani 1 1 d . . . . .
H20A H 0.884294 0.828724 0.134416 0.042 Uiso 1 1 calc R U . . .
H20B H 0.830148 0.870462 0.219122 0.042 Uiso 1 1 calc R U . . .
H20C H 0.747425 0.847379 0.120902 0.042 Uiso 1 1 calc R U . . .
S1 S 0.52830(10) 0.63998(7) 0.36009(8) 0.0150(2) Uani 1 1 d . . . . .
S2 S 0.50368(13) 0.73028(9) 0.46150(10) 0.0316(3) Uani 1 1 d . . . . .
S3 S 0.31532(12) 0.76998(8) 0.28110(12) 0.0305(3) Uani 1 1 d . . . . .
S4 S 0.45883(10) 0.68867(7) 0.14994(8) 0.0164(2) Uani 1 1 d . . . . .
S5 S 0.57352(12) 0.83256(8) 0.29932(11) 0.0279(3) Uani 1 1 d . . . . .
S6 S 0.47452(16) 0.88242(9) 0.17604(15) 0.0453(4) Uani 1 1 d . . . . .
B1 B 0.3752(6) 0.7928(4) 0.1580(5) 0.0342(16) Uani 1 1 d . . . . .
H1 H 0.310444 0.800655 0.102784 0.041 Uiso 1 1 calc R U . . .
B2 B 0.4479(6) 0.8100(4) 0.3713(5) 0.0317(15) Uani 1 1 d . . . . .
H2 H 0.426566 0.861129 0.403521 0.038 Uiso 1 1 calc R U . . .



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C5 2.187(5) . ?
Ir1 C4 2.199(5) . ?
Ir1 C3 2.199(5) . ?
Ir1 C1 2.202(5) . ?
Ir1 C2 2.213(5) . ?
Ir1 S1 2.3427(12) . ?
Ir1 S3 2.3709(13) . ?
Ir1 S4 2.3832(12) . ?
C1 C2 1.423(7) . ?
C1 C5 1.442(7) . ?
C1 C6 1.505(7) . ?
C2 C3 1.444(7) . ?
C2 C7 1.500(7) . ?
C3 C4 1.443(7) . ?
C3 C8 1.492(7) . ?
C4 C5 1.440(7) . ?
C4 C9 1.480(7) . ?
C5 C10 1.494(7) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
Ir2 C12 2.184(5) . ?
Ir2 C13 2.199(5) . ?
Ir2 C11 2.206(5) . ?
Ir2 C14 2.209(5) . ?
Ir2 C15 2.212(5) . ?
Ir2 S5 2.3374(13) . ?
Ir2 S1 2.3421(11) . ?
Ir2 S4 2.3673(12) . ?
C11 C15 1.425(6) . ?
C11 C12 1.442(7) . ?
C11 C16 1.490(7) . ?
C12 C13 1.440(7) . ?
C12 C17 1.508(7) . ?
C13 C14 1.433(7) . ?
C13 C18 1.495(7) . ?
C14 C15 1.444(7) . ?
C14 C19 1.500(7) . ?
C15 C20 1.490(7) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
S1 S2 2.1096(18) . ?
S2 B2 1.860(8) . ?
S3 B2 1.944(7) . ?
S3 B1 2.023(8) . ?
S4 B1 1.965(6) . ?
S5 B2 1.955(7) . ?
S5 S6 2.091(2) . ?
S6 B1 1.850(8) . ?
B1 H1 1.0000 . ?
B2 H2 1.0000 . ?

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 Ir1 C4 38.34(19) . . ?
C5 Ir1 C3 64.33(19) . . ?
C4 Ir1 C3 38.29(19) . . ?
C5 Ir1 C1 38.34(18) . . ?
C4 Ir1 C1 63.72(19) . . ?
C3 Ir1 C1 63.71(18) . . ?
C5 Ir1 C2 63.84(19) . . ?
C4 Ir1 C2 63.68(19) . . ?
C3 Ir1 C2 38.19(18) . . ?
C1 Ir1 C2 37.61(18) . . ?
C5 Ir1 S1 110.36(14) . . ?
C4 Ir1 S1 95.29(14) . . ?
C3 Ir1 S1 115.34(14) . . ?
C1 Ir1 S1 148.00(13) . . ?
C2 Ir1 S1 153.52(14) . . ?
C5 Ir1 S3 160.33(14) . . ?
C4 Ir1 S3 140.23(14) . . ?
C3 Ir1 S3 105.13(14) . . ?
C1 Ir1 S3 122.71(14) . . ?
C2 Ir1 S3 97.38(14) . . ?
S1 Ir1 S3 89.04(5) . . ?
C5 Ir1 S4 106.93(14) . . ?
C4 Ir1 S4 141.18(14) . . ?
C3 Ir1 S4 163.22(13) . . ?
C1 Ir1 S4 100.31(13) . . ?
C2 Ir1 S4 125.64(14) . . ?
S1 Ir1 S4 80.79(4) . . ?
S3 Ir1 S4 78.55(5) . . ?
C2 C1 C5 108.6(4) . . ?
C2 C1 C6 125.4(5) . . ?
C5 C1 C6 126.0(5) . . ?
C2 C1 Ir1 71.6(3) . . ?
C5 C1 Ir1 70.3(3) . . ?
C6 C1 Ir1 125.5(4) . . ?
C1 C2 C3 108.2(4) . . ?
C1 C2 C7 126.6(5) . . ?
C3 C2 C7 125.2(5) . . ?
C1 C2 Ir1 70.8(3) . . ?
C3 C2 Ir1 70.4(3) . . ?
C7 C2 Ir1 126.1(4) . . ?
C4 C3 C2 107.5(4) . . ?
C4 C3 C8 126.1(5) . . ?
C2 C3 C8 126.2(5) . . ?
C4 C3 Ir1 70.8(3) . . ?
C2 C3 Ir1 71.4(3) . . ?
C8 C3 Ir1 127.0(4) . . ?
C5 C4 C3 108.2(4) . . ?
C5 C4 C9 125.4(5) . . ?
C3 C4 C9 126.3(5) . . ?
C5 C4 Ir1 70.4(3) . . ?
C3 C4 Ir1 70.9(3) . . ?
C9 C4 Ir1 125.4(4) . . ?
C4 C5 C1 107.4(4) . . ?
C4 C5 C10 126.2(5) . . ?
C1 C5 C10 126.1(5) . . ?
C4 C5 Ir1 71.3(3) . . ?
C1 C5 Ir1 71.4(3) . . ?
C10 C5 Ir1 127.5(4) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
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 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 Ir2 C13 38.37(19) . . ?
C12 Ir2 C11 38.37(18) . . ?
C13 Ir2 C11 63.86(19) . . ?
C12 Ir2 C14 63.92(19) . . ?
C13 Ir2 C14 37.93(19) . . ?
C11 Ir2 C14 63.60(18) . . ?
C12 Ir2 C15 63.71(17) . . ?
C13 Ir2 C15 63.58(18) . . ?
C11 Ir2 C15 37.64(17) . . ?
C14 Ir2 C15 38.13(18) . . ?
C12 Ir2 S5 160.02(13) . . ?
C13 Ir2 S5 131.19(14) . . ?
C11 Ir2 S5 126.61(13) . . ?
C14 Ir2 S5 98.65(14) . . ?
C15 Ir2 S5 96.66(12) . . ?
C12 Ir2 S1 106.66(13) . . ?
C13 Ir2 S1 95.52(14) . . ?
C11 Ir2 S1 143.20(13) . . ?
C14 Ir2 S1 119.07(14) . . ?
C15 Ir2 S1 156.92(13) . . ?
S5 Ir2 S1 90.10(5) . . ?
C12 Ir2 S4 104.42(14) . . ?
C13 Ir2 S4 140.19(14) . . ?
C11 Ir2 S4 95.65(13) . . ?
C14 Ir2 S4 158.27(13) . . ?
C15 Ir2 S4 120.93(13) . . ?
S5 Ir2 S4 88.59(5) . . ?
S1 Ir2 S4 81.13(4) . . ?
C15 C11 C12 108.0(4) . . ?
C15 C11 C16 126.2(5) . . ?
C12 C11 C16 125.8(5) . . ?
C15 C11 Ir2 71.4(3) . . ?
C12 C11 Ir2 70.0(3) . . ?
C16 C11 Ir2 125.6(4) . . ?
C13 C12 C11 107.8(4) . . ?
C13 C12 C17 126.5(5) . . ?
C11 C12 C17 125.5(5) . . ?
C13 C12 Ir2 71.4(3) . . ?
C11 C12 Ir2 71.6(3) . . ?
C17 C12 Ir2 126.3(4) . . ?
C14 C13 C12 108.1(4) . . ?
C14 C13 C18 127.0(5) . . ?
C12 C13 C18 124.8(5) . . ?
C14 C13 Ir2 71.4(3) . . ?
C12 C13 Ir2 70.2(3) . . ?
C18 C13 Ir2 125.5(4) . . ?
C13 C14 C15 107.8(4) . . ?
C13 C14 C19 127.0(5) . . ?
C15 C14 C19 125.1(5) . . ?
C13 C14 Ir2 70.7(3) . . ?
C15 C14 Ir2 71.1(3) . . ?
C19 C14 Ir2 127.3(4) . . ?
C11 C15 C14 108.3(4) . . ?
C11 C15 C20 125.0(5) . . ?
C14 C15 C20 126.6(4) . . ?
C11 C15 Ir2 70.9(3) . . ?
C14 C15 Ir2 70.8(3) . . ?
C20 C15 Ir2 127.3(4) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
S2 S1 Ir2 105.83(6) . . ?
S2 S1 Ir1 105.58(6) . . ?
Ir2 S1 Ir1 99.95(4) . . ?
B2 S2 S1 94.9(2) . . ?
B2 S3 B1 99.1(3) . . ?
B2 S3 Ir1 106.6(2) . . ?
B1 S3 Ir1 88.54(18) . . ?
B1 S4 Ir2 105.3(2) . . ?
B1 S4 Ir1 89.5(2) . . ?
Ir2 S4 Ir1 98.08(4) . . ?
B2 S5 S6 99.0(2) . . ?
B2 S5 Ir2 105.50(19) . . ?
S6 S5 Ir2 106.45(8) . . ?
B1 S6 S5 93.1(2) . . ?
S6 B1 S4 112.4(4) . . ?
S6 B1 S3 108.8(4) . . ?
S4 B1 S3 98.0(3) . . ?
S6 B1 H1 112.2 . . ?
S4 B1 H1 112.2 . . ?
S3 B1 H1 112.2 . . ?
S2 B2 S3 111.6(3) . . ?
S2 B2 S5 106.7(3) . . ?
S3 B2 S5 107.3(3) . . ?
S2 B2 H2 110.4 . . ?
S3 B2 H2 110.4 . . ?
S5 B2 H2 110.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 0.1(6) . . . . ?
C6 C1 C2 C3 178.3(5) . . . . ?
Ir1 C1 C2 C3 -60.7(3) . . . . ?
C5 C1 C2 C7 -178.0(5) . . . . ?
C6 C1 C2 C7 0.2(9) . . . . ?
Ir1 C1 C2 C7 121.2(5) . . . . ?
C5 C1 C2 Ir1 60.8(3) . . . . ?
C6 C1 C2 Ir1 -121.0(5) . . . . ?
C1 C2 C3 C4 -1.1(5) . . . . ?
C7 C2 C3 C4 177.1(5) . . . . ?
Ir1 C2 C3 C4 -62.0(3) . . . . ?
C1 C2 C3 C8 -176.3(5) . . . . ?
C7 C2 C3 C8 1.8(8) . . . . ?
Ir1 C2 C3 C8 122.8(5) . . . . ?
C1 C2 C3 Ir1 60.9(3) . . . . ?
C7 C2 C3 Ir1 -120.9(5) . . . . ?
C2 C3 C4 C5 1.6(5) . . . . ?
C8 C3 C4 C5 176.8(5) . . . . ?
Ir1 C3 C4 C5 -60.8(3) . . . . ?
C2 C3 C4 C9 -177.1(5) . . . . ?
C8 C3 C4 C9 -1.9(8) . . . . ?
Ir1 C3 C4 C9 120.5(5) . . . . ?
C2 C3 C4 Ir1 62.4(3) . . . . ?
C8 C3 C4 Ir1 -122.4(5) . . . . ?
C3 C4 C5 C1 -1.5(5) . . . . ?
C9 C4 C5 C1 177.2(5) . . . . ?
Ir1 C4 C5 C1 -62.6(3) . . . . ?
C3 C4 C5 C10 -175.7(5) . . . . ?
C9 C4 C5 C10 3.1(8) . . . . ?
Ir1 C4 C5 C10 123.2(5) . . . . ?
C3 C4 C5 Ir1 61.1(3) . . . . ?
C9 C4 C5 Ir1 -120.1(5) . . . . ?
C2 C1 C5 C4 0.8(5) . . . . ?
C6 C1 C5 C4 -177.3(5) . . . . ?
Ir1 C1 C5 C4 62.5(3) . . . . ?
C2 C1 C5 C10 175.0(5) . . . . ?
C6 C1 C5 C10 -3.2(8) . . . . ?
Ir1 C1 C5 C10 -123.3(5) . . . . ?
C2 C1 C5 Ir1 -61.7(3) . . . . ?
C6 C1 C5 Ir1 120.1(5) . . . . ?
C15 C11 C12 C13 -1.0(6) . . . . ?
C16 C11 C12 C13 177.3(5) . . . . ?
Ir2 C11 C12 C13 -62.6(3) . . . . ?
C15 C11 C12 C17 -176.4(5) . . . . ?
C16 C11 C12 C17 1.9(8) . . . . ?
Ir2 C11 C12 C17 122.0(5) . . . . ?
C15 C11 C12 Ir2 61.7(3) . . . . ?
C16 C11 C12 Ir2 -120.1(5) . . . . ?
C11 C12 C13 C14 1.0(6) . . . . ?
C17 C12 C13 C14 176.4(5) . . . . ?
Ir2 C12 C13 C14 -61.7(3) . . . . ?
C11 C12 C13 C18 -177.1(5) . . . . ?
C17 C12 C13 C18 -1.8(8) . . . . ?
Ir2 C12 C13 C18 120.1(5) . . . . ?
C11 C12 C13 Ir2 62.8(3) . . . . ?
C17 C12 C13 Ir2 -121.9(5) . . . . ?
C12 C13 C14 C15 -0.7(6) . . . . ?
C18 C13 C14 C15 177.4(5) . . . . ?
Ir2 C13 C14 C15 -61.7(3) . . . . ?
C12 C13 C14 C19 -176.4(5) . . . . ?
C18 C13 C14 C19 1.7(9) . . . . ?
Ir2 C13 C14 C19 122.6(5) . . . . ?
C12 C13 C14 Ir2 61.0(3) . . . . ?
C18 C13 C14 Ir2 -120.9(5) . . . . ?
C12 C11 C15 C14 0.5(5) . . . . ?
C16 C11 C15 C14 -177.8(5) . . . . ?
Ir2 C11 C15 C14 61.3(3) . . . . ?
C12 C11 C15 C20 176.6(5) . . . . ?
C16 C11 C15 C20 -1.7(8) . . . . ?
Ir2 C11 C15 C20 -122.7(5) . . . . ?
C12 C11 C15 Ir2 -60.7(3) . . . . ?
C16 C11 C15 Ir2 121.0(5) . . . . ?
C13 C14 C15 C11 0.1(5) . . . . ?
C19 C14 C15 C11 175.9(5) . . . . ?
Ir2 C14 C15 C11 -61.3(3) . . . . ?
C13 C14 C15 C20 -175.8(5) . . . . ?
C19 C14 C15 C20 -0.1(8) . . . . ?
Ir2 C14 C15 C20 122.7(5) . . . . ?
C13 C14 C15 Ir2 61.5(3) . . . . ?
C19 C14 C15 Ir2 -122.8(5) . . . . ?
S5 S6 B1 S4 -56.2(4) . . . . ?
S5 S6 B1 S3 51.3(3) . . . . ?
S1 S2 B2 S3 55.1(3) . . . . ?
S1 S2 B2 S5 -61.8(3) . . . . ?

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR SGGB3                                                  #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################
####################################################################### 
# 
# 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_irse
_database_code_depnum_ccdc_archive 'CCDC 1946144'
loop_
_audit_author_name
_audit_author_address
V.Ramkumar
;IIT Madras
India
;
_audit_update_record             
;
2019-11-19 deposited with the CCDC.	2019-11-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H30 B2 Ir2 Se6'
_chemical_formula_sum            'C20 H30 B2 Ir2 Se6'
_chemical_formula_weight         1150.22

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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   11.9187(7)
_cell_length_b                   16.6296(11)
_cell_length_c                   14.5809(10)
_cell_angle_alpha                90
_cell_angle_beta                 100.146(2)
_cell_angle_gamma                90
_cell_volume                     2844.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5070
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      26.44

_exptl_crystal_description       Rectangular
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.686
_exptl_crystal_F_000             2072
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    17.031
_shelx_estimated_absorpt_T_min   0.100
_shelx_estimated_absorpt_T_max   0.281
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.100
_exptl_absorpt_correction_T_max  0.281
_exptl_absorpt_process_details   'SADABS V2014/5(Bruker AXS.Inc)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20830
_diffrn_reflns_av_unetI/netI     0.0766
_diffrn_reflns_av_R_equivalents  0.0762
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.874
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        24.997
_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             5017
_reflns_number_gt                3930
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0840P)²+63.1067P] 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         5017
_refine_ls_number_parameters     281
_refine_ls_number_restraints     126
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0634
_refine_ls_wR_factor_ref         0.1722
_refine_ls_wR_factor_gt          0.1570
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.007
_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
B1 B 1.121(3) 0.302(2) 0.356(2) 0.079(9) Uani 1 1 d . U . . .
B2 B 1.0459(17) 0.3133(14) 0.1249(19) 0.048(6) Uani 1 1 d . . . . .
C1 C 0.6722(16) 0.2202(11) 0.1985(13) 0.039(4) Uani 1 1 d . U . . .
C2 C 0.6964(17) 0.1358(12) 0.1969(13) 0.041(5) Uani 1 1 d . U . . .
C3 C 0.7448(16) 0.1090(11) 0.2896(12) 0.035(4) Uani 1 1 d . U . . .
C4 C 0.7481(14) 0.1806(10) 0.3486(11) 0.029(4) Uani 1 1 d . U . . .
C5 C 0.6999(14) 0.2470(10) 0.2908(11) 0.031(4) Uani 1 1 d . U . . .
C6 C 0.6851(18) 0.3288(12) 0.3274(15) 0.051(5) Uani 1 1 d . U . . .
H6A H 0.7135 0.3679 0.2888 0.077 Uiso 1 1 calc R U . . .
H6B H 0.7266 0.3329 0.3900 0.077 Uiso 1 1 calc R U . . .
H6C H 0.6057 0.3385 0.3273 0.077 Uiso 1 1 calc R U . . .
C7 C 0.613(2) 0.2668(14) 0.1224(16) 0.062(6) Uani 1 1 d . U . . .
H7A H 0.6496 0.3182 0.1214 0.093 Uiso 1 1 calc R U . . .
H7B H 0.5355 0.2743 0.1299 0.093 Uiso 1 1 calc R U . . .
H7C H 0.6151 0.2392 0.0649 0.093 Uiso 1 1 calc R U . . .
C8 C 0.676(2) 0.0789(16) 0.1132(18) 0.079(8) Uani 1 1 d . U . . .
H8A H 0.6933 0.1060 0.0594 0.119 Uiso 1 1 calc R U . . .
H8B H 0.5972 0.0625 0.1014 0.119 Uiso 1 1 calc R U . . .
H8C H 0.7236 0.0324 0.1263 0.119 Uiso 1 1 calc R U . . .
C9 C 0.7773(18) 0.0280(12) 0.3248(15) 0.051(5) Uani 1 1 d . U . . .
H9A H 0.7147 0.0038 0.3480 0.076 Uiso 1 1 calc R U . . .
H9B H 0.8421 0.0315 0.3742 0.076 Uiso 1 1 calc R U . . .
H9C H 0.7964 -0.0044 0.2752 0.076 Uiso 1 1 calc R U . . .
C10 C 0.787(2) 0.1813(15) 0.4520(15) 0.060(6) Uani 1 1 d . U . . .
H10A H 0.8031 0.2355 0.4728 0.090 Uiso 1 1 calc R U . . .
H10B H 0.8551 0.1494 0.4675 0.090 Uiso 1 1 calc R U . . .
H10C H 0.7286 0.1592 0.4820 0.090 Uiso 1 1 calc R U . . .
C11 C 1.2808(16) 0.0606(11) 0.1765(13) 0.038(4) Uani 1 1 d . U . . .
C12 C 1.3288(15) 0.0857(11) 0.2707(12) 0.033(4) Uani 1 1 d . U . . .
C13 C 1.2712(14) 0.0481(10) 0.3365(11) 0.030(4) Uani 1 1 d . U . . .
C14 C 1.1839(15) -0.0010(11) 0.2842(12) 0.035(4) Uani 1 1 d . U . . .
C15 C 1.1887(17) 0.0052(12) 0.1874(14) 0.045(5) Uani 1 1 d . U . . .
C16 C 1.323(2) 0.0842(14) 0.0914(16) 0.061(6) Uani 1 1 d . U . . .
H16A H 1.3249 0.1418 0.0875 0.091 Uiso 1 1 calc R U . . .
H16B H 1.2724 0.0633 0.0380 0.091 Uiso 1 1 calc R U . . .
H16C H 1.3978 0.0630 0.0931 0.091 Uiso 1 1 calc R U . . .
C17 C 1.430(2) 0.1411(16) 0.2913(18) 0.075(7) Uani 1 1 d . U . . .
H17A H 1.4179 0.1868 0.2506 0.113 Uiso 1 1 calc R U . . .
H17B H 1.4973 0.1129 0.2816 0.113 Uiso 1 1 calc R U . . .
H17C H 1.4394 0.1588 0.3549 0.113 Uiso 1 1 calc R U . . .
C18 C 1.301(2) 0.0576(15) 0.4409(16) 0.065(6) Uani 1 1 d . U . . .
H18A H 1.3772 0.0786 0.4572 0.097 Uiso 1 1 calc R U . . .
H18B H 1.2970 0.0063 0.4702 0.097 Uiso 1 1 calc R U . . .
H18C H 1.2486 0.0942 0.4617 0.097 Uiso 1 1 calc R U . . .
C19 C 1.105(2) -0.0532(14) 0.3279(16) 0.062(6) Uani 1 1 d . U . . .
H19A H 1.1338 -0.0581 0.3934 0.093 Uiso 1 1 calc R U . . .
H19B H 1.1007 -0.1055 0.2996 0.093 Uiso 1 1 calc R U . . .
H19C H 1.0307 -0.0293 0.3186 0.093 Uiso 1 1 calc R U . . .
C20 C 1.119(2) -0.0385(15) 0.1108(16) 0.066(7) Uani 1 1 d . U . . .
H20A H 1.1573 -0.0872 0.0989 0.099 Uiso 1 1 calc R U . . .
H20B H 1.1073 -0.0055 0.0559 0.099 Uiso 1 1 calc R U . . .
H20C H 1.0467 -0.0514 0.1274 0.099 Uiso 1 1 calc R U . . .
Ir1 Ir 0.85626(5) 0.20216(4) 0.24426(4) 0.0206(2) Uani 1 1 d . . . . .
Ir2 Ir 1.14973(5) 0.12401(4) 0.24032(4) 0.0217(2) Uani 1 1 d . . . . .
Se1 Se 0.96351(13) 0.13351(10) 0.13856(11) 0.0239(4) Uani 1 1 d . . . . .
Se2 Se 1.03931(14) 0.18391(10) 0.35339(11) 0.0280(4) Uani 1 1 d . . . . .
Se3 Se 0.91722(16) 0.33332(11) 0.19640(16) 0.0441(5) Uani 1 1 d . . . . .
Se4 Se 1.18784(15) 0.26792(12) 0.21609(18) 0.0500(6) Uani 1 1 d . . . . .
Se5 Se 1.0284(2) 0.38763(15) 0.3327(2) 0.0816(9) Uani 1 1 d . . . . .
Se6 Se 0.9907(2) 0.23221(16) 0.02552(15) 0.0585(7) 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
B1 Se5 1.79(4) . ?
B1 Se2 2.20(3) . ?
B1 Se4 2.39(3) . ?
B2 Se6 2.00(3) . ?
B2 Se3 2.03(2) . ?
B2 Se4 2.10(2) . ?
C1 C5 1.40(2) . ?
C1 C2 1.43(3) . ?
C1 C7 1.43(3) . ?
C1 Ir1 2.198(19) . ?
C2 C3 1.44(3) . ?
C2 C8 1.53(3) . ?
C2 Ir1 2.20(2) . ?
C3 C4 1.47(2) . ?
C3 C9 1.47(3) . ?
C3 Ir1 2.216(18) . ?
C4 C5 1.45(2) . ?
C4 C10 1.50(3) . ?
C4 Ir1 2.190(16) . ?
C5 C6 1.48(3) . ?
C5 Ir1 2.222(17) . ?
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 1.45(2) . ?
C11 C15 1.46(3) . ?
C11 C16 1.47(3) . ?
C11 Ir2 2.220(18) . ?
C12 C13 1.42(2) . ?
C12 C17 1.51(3) . ?
C12 Ir2 2.196(18) . ?
C13 C14 1.43(2) . ?
C13 C18 1.51(3) . ?
C13 Ir2 2.223(17) . ?
C14 C15 1.43(3) . ?
C14 C19 1.50(3) . ?
C14 Ir2 2.192(18) . ?
C15 C20 1.46(3) . ?
C15 Ir2 2.20(2) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
Ir1 Se3 2.4394(18) . ?
Ir1 Se1 2.4508(16) . ?
Ir1 Se2 2.4821(17) . ?
Ir2 Se1 2.4479(16) . ?
Ir2 Se4 2.473(2) . ?
Ir2 Se2 2.4914(17) . ?
Se1 Se6 2.388(3) . ?
Se3 Se5 2.365(4) . ?

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
Se5 B1 Se2 116.6(18) . . ?
Se5 B1 Se4 108.2(16) . . ?
Se2 B1 Se4 88.9(12) . . ?
Se6 B2 Se3 107.5(10) . . ?
Se6 B2 Se4 110.0(11) . . ?
Se3 B2 Se4 109.3(12) . . ?
C5 C1 C2 108.3(16) . . ?
C5 C1 C7 124.8(18) . . ?
C2 C1 C7 126.1(19) . . ?
C5 C1 Ir1 72.5(11) . . ?
C2 C1 Ir1 71.3(11) . . ?
C7 C1 Ir1 129.5(15) . . ?
C1 C2 C3 109.6(16) . . ?
C1 C2 C8 127.9(19) . . ?
C3 C2 C8 122.5(19) . . ?
C1 C2 Ir1 70.7(11) . . ?
C3 C2 Ir1 71.4(11) . . ?
C8 C2 Ir1 124.7(15) . . ?
C2 C3 C4 105.3(15) . . ?
C2 C3 C9 130.3(17) . . ?
C4 C3 C9 124.2(16) . . ?
C2 C3 Ir1 70.5(10) . . ?
C4 C3 Ir1 69.6(10) . . ?
C9 C3 Ir1 127.6(14) . . ?
C5 C4 C3 108.1(14) . . ?
C5 C4 C10 127.1(17) . . ?
C3 C4 C10 124.6(17) . . ?
C5 C4 Ir1 72.1(9) . . ?
C3 C4 Ir1 71.6(9) . . ?
C10 C4 Ir1 125.5(14) . . ?
C1 C5 C4 108.6(15) . . ?
C1 C5 C6 128.0(17) . . ?
C4 C5 C6 123.4(16) . . ?
C1 C5 Ir1 70.6(10) . . ?
C4 C5 Ir1 69.7(9) . . ?
C6 C5 Ir1 125.3(13) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C8 H8A 109.5 . . ?
C2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C3 C9 H9A 109.5 . . ?
C3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C15 104.8(15) . . ?
C12 C11 C16 125.9(18) . . ?
C15 C11 C16 129.2(18) . . ?
C12 C11 Ir2 69.9(10) . . ?
C15 C11 Ir2 69.9(11) . . ?
C16 C11 Ir2 126.5(14) . . ?
C13 C12 C11 110.9(16) . . ?
C13 C12 C17 126.9(18) . . ?
C11 C12 C17 122.2(17) . . ?
C13 C12 Ir2 72.3(10) . . ?
C11 C12 Ir2 71.7(10) . . ?
C17 C12 Ir2 125.4(15) . . ?
C12 C13 C14 106.4(15) . . ?
C12 C13 C18 125.4(17) . . ?
C14 C13 C18 128.2(17) . . ?
C12 C13 Ir2 70.2(10) . . ?
C14 C13 Ir2 69.9(10) . . ?
C18 C13 Ir2 126.0(14) . . ?
C15 C14 C13 109.5(16) . . ?
C15 C14 C19 126.8(18) . . ?
C13 C14 C19 123.6(17) . . ?
C15 C14 Ir2 71.4(11) . . ?
C13 C14 Ir2 72.3(10) . . ?
C19 C14 Ir2 125.0(14) . . ?
C14 C15 C20 127.2(19) . . ?
C14 C15 C11 108.3(17) . . ?
C20 C15 C11 124.5(18) . . ?
C14 C15 Ir2 70.8(11) . . ?
C20 C15 Ir2 126.0(16) . . ?
C11 C15 Ir2 71.4(11) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C4 Ir1 C1 63.6(7) . . ?
C4 Ir1 C2 63.5(7) . . ?
C1 Ir1 C2 38.0(7) . . ?
C4 Ir1 C3 38.8(6) . . ?
C1 Ir1 C3 64.3(7) . . ?
C2 Ir1 C3 38.1(7) . . ?
C4 Ir1 C5 38.3(6) . . ?
C1 Ir1 C5 36.9(6) . . ?
C2 Ir1 C5 62.5(7) . . ?
C3 Ir1 C5 64.2(6) . . ?
C4 Ir1 Se3 125.9(4) . . ?
C1 Ir1 Se3 97.1(5) . . ?
C2 Ir1 Se3 130.0(5) . . ?
C3 Ir1 Se3 159.2(5) . . ?
C5 Ir1 Se3 95.5(4) . . ?
C4 Ir1 Se1 142.8(4) . . ?
C1 Ir1 Se1 118.4(5) . . ?
C2 Ir1 Se1 95.0(5) . . ?
C3 Ir1 Se1 105.6(5) . . ?
C5 Ir1 Se1 155.1(4) . . ?
Se3 Ir1 Se1 91.26(6) . . ?
C4 Ir1 Se2 95.3(4) . . ?
C1 Ir1 Se2 158.2(5) . . ?
C2 Ir1 Se2 138.9(5) . . ?
C3 Ir1 Se2 103.2(5) . . ?
C5 Ir1 Se2 122.4(4) . . ?
Se3 Ir1 Se2 91.16(7) . . ?
Se1 Ir1 Se2 81.33(5) . . ?
C14 Ir2 C12 62.8(7) . . ?
C14 Ir2 C15 37.9(7) . . ?
C12 Ir2 C15 63.4(7) . . ?
C14 Ir2 C11 64.1(7) . . ?
C12 Ir2 C11 38.4(6) . . ?
C15 Ir2 C11 38.7(7) . . ?
C14 Ir2 C13 37.9(6) . . ?
C12 Ir2 C13 37.5(6) . . ?
C15 Ir2 C13 63.7(7) . . ?
C11 Ir2 C13 64.3(6) . . ?
C14 Ir2 Se1 109.9(5) . . ?
C12 Ir2 Se1 152.4(5) . . ?
C15 Ir2 Se1 94.0(5) . . ?
C11 Ir2 Se1 114.0(5) . . ?
C13 Ir2 Se1 147.1(4) . . ?
C14 Ir2 Se4 158.5(5) . . ?
C12 Ir2 Se4 96.5(5) . . ?
C15 Ir2 Se4 139.8(5) . . ?
C11 Ir2 Se4 103.8(5) . . ?
C13 Ir2 Se4 121.6(4) . . ?
Se1 Ir2 Se4 91.19(7) . . ?
C14 Ir2 Se2 106.2(5) . . ?
C12 Ir2 Se2 126.2(5) . . ?
C15 Ir2 Se2 139.4(5) . . ?
C11 Ir2 Se2 163.7(5) . . ?
C13 Ir2 Se2 99.8(4) . . ?
Se1 Ir2 Se2 81.20(5) . . ?
Se4 Ir2 Se2 80.75(7) . . ?
Se6 Se1 Ir2 104.11(8) . . ?
Se6 Se1 Ir1 105.26(9) . . ?
Ir2 Se1 Ir1 99.59(6) . . ?
B1 Se2 Ir1 103.9(9) . . ?
B1 Se2 Ir2 95.0(9) . . ?
Ir1 Se2 Ir2 97.57(6) . . ?
B2 Se3 Se5 97.6(7) . . ?
B2 Se3 Ir1 106.9(7) . . ?
Se5 Se3 Ir1 104.61(11) . . ?
B2 Se4 B1 96.0(11) . . ?
B2 Se4 Ir2 106.9(7) . . ?
B1 Se4 Ir2 90.8(8) . . ?
B1 Se5 Se3 95.5(11) . . ?
B2 Se6 Se1 91.7(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 -2(2) . . . . ?
C7 C1 C2 C3 -173.2(19) . . . . ?
Ir1 C1 C2 C3 61.1(13) . . . . ?
C5 C1 C2 C8 177(2) . . . . ?
C7 C1 C2 C8 6(3) . . . . ?
Ir1 C1 C2 C8 -119(2) . . . . ?
C5 C1 C2 Ir1 -63.4(13) . . . . ?
C7 C1 C2 Ir1 126(2) . . . . ?
C1 C2 C3 C4 1(2) . . . . ?
C8 C2 C3 C4 -178.9(19) . . . . ?
Ir1 C2 C3 C4 61.3(12) . . . . ?
C1 C2 C3 C9 176.0(19) . . . . ?
C8 C2 C3 C9 -3(3) . . . . ?
Ir1 C2 C3 C9 -123(2) . . . . ?
C1 C2 C3 Ir1 -60.7(14) . . . . ?
C8 C2 C3 Ir1 120(2) . . . . ?
C2 C3 C4 C5 1.3(19) . . . . ?
C9 C3 C4 C5 -174.5(17) . . . . ?
Ir1 C3 C4 C5 63.2(11) . . . . ?
C2 C3 C4 C10 177.1(18) . . . . ?
C9 C3 C4 C10 1(3) . . . . ?
Ir1 C3 C4 C10 -121.0(18) . . . . ?
C2 C3 C4 Ir1 -61.9(12) . . . . ?
C9 C3 C4 Ir1 122.3(18) . . . . ?
C2 C1 C5 C4 3(2) . . . . ?
C7 C1 C5 C4 174.1(19) . . . . ?
Ir1 C1 C5 C4 -59.5(12) . . . . ?
C2 C1 C5 C6 -177.2(18) . . . . ?
C7 C1 C5 C6 -6(3) . . . . ?
Ir1 C1 C5 C6 120.1(19) . . . . ?
C2 C1 C5 Ir1 62.7(13) . . . . ?
C7 C1 C5 Ir1 -126(2) . . . . ?
C3 C4 C5 C1 -2.8(19) . . . . ?
C10 C4 C5 C1 -178.5(19) . . . . ?
Ir1 C4 C5 C1 60.1(12) . . . . ?
C3 C4 C5 C6 177.6(17) . . . . ?
C10 C4 C5 C6 2(3) . . . . ?
Ir1 C4 C5 C6 -119.5(17) . . . . ?
C3 C4 C5 Ir1 -62.9(12) . . . . ?
C10 C4 C5 Ir1 121.4(19) . . . . ?
C15 C11 C12 C13 0(2) . . . . ?
C16 C11 C12 C13 -176.8(19) . . . . ?
Ir2 C11 C12 C13 62.1(13) . . . . ?
C15 C11 C12 C17 177.5(19) . . . . ?
C16 C11 C12 C17 0(3) . . . . ?
Ir2 C11 C12 C17 -120.9(19) . . . . ?
C15 C11 C12 Ir2 -61.6(13) . . . . ?
C16 C11 C12 Ir2 121(2) . . . . ?
C11 C12 C13 C14 -1(2) . . . . ?
C17 C12 C13 C14 -178(2) . . . . ?
Ir2 C12 C13 C14 60.8(12) . . . . ?
C11 C12 C13 C18 177.5(18) . . . . ?
C17 C12 C13 C18 1(3) . . . . ?
Ir2 C12 C13 C18 -120.8(19) . . . . ?
C11 C12 C13 Ir2 -61.7(13) . . . . ?
C17 C12 C13 Ir2 121(2) . . . . ?
C12 C13 C14 C15 1(2) . . . . ?
C18 C13 C14 C15 -177.4(19) . . . . ?
Ir2 C13 C14 C15 62.0(13) . . . . ?
C12 C13 C14 C19 178.2(18) . . . . ?
C18 C13 C14 C19 0(3) . . . . ?
Ir2 C13 C14 C19 -120.7(19) . . . . ?
C12 C13 C14 Ir2 -61.1(12) . . . . ?
C18 C13 C14 Ir2 121(2) . . . . ?
C13 C14 C15 C20 176(2) . . . . ?
C19 C14 C15 C20 -1(3) . . . . ?
Ir2 C14 C15 C20 -121(2) . . . . ?
C13 C14 C15 C11 -1(2) . . . . ?
C19 C14 C15 C11 -177.8(19) . . . . ?
Ir2 C14 C15 C11 61.9(14) . . . . ?
C13 C14 C15 Ir2 -62.6(13) . . . . ?
C19 C14 C15 Ir2 120(2) . . . . ?
C12 C11 C15 C14 0(2) . . . . ?
C16 C11 C15 C14 177(2) . . . . ?
Ir2 C11 C15 C14 -61.5(13) . . . . ?
C12 C11 C15 C20 -177(2) . . . . ?
C16 C11 C15 C20 0(3) . . . . ?
Ir2 C11 C15 C20 121(2) . . . . ?
C12 C11 C15 Ir2 61.6(12) . . . . ?
C16 C11 C15 Ir2 -121(2) . . . . ?
Se2 B1 Se5 Se3 -49.1(16) . . . . ?
Se4 B1 Se5 Se3 49.1(13) . . . . ?

_refine_diff_density_max         2.905
_refine_diff_density_min         -4.272
_refine_diff_density_rms         0.405

# start Validation Reply Form  
_vrf_PLAT972_irse                
;
PROBLEM: Check Calcd Resid. Dens.  1.00A   From Ir1            -4.37 eA-3  
RESPONSE: The residual density peak could not be modelled as any chemically 
sensible species. Its presence is likely due to the presence of a strong 
absorber in its proximity (Iridium) and/or imperfections in the absorption 
corrections.
;
_vrf_PLAT342_irse                
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0275 Ang.  
RESPONSE: Moderate data quality in context with Ir as heavy atom and missing 
cusp of data due to rotation about one axis.
 
;
# end Validation Reply Form


####################################################################### 
# 
# 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_irs
_database_code_depnum_ccdc_archive 'CCDC 1946145'
loop_
_audit_author_name
_audit_author_address
'Thierry Roisnel'
;ISCR University of Rennes
France
;
_audit_update_record             
;
2019-11-19 deposited with the CCDC.	2019-11-27 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            'C20 H34 B2 Ir2 S6'
_chemical_formula_weight         872.85

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   11.9361(4)
_cell_length_b                   16.3554(6)
_cell_length_c                   13.9055(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.737(4)
_cell_angle_gamma                90
_cell_volume                     2713.38(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9927
_cell_measurement_theta_min      3.4
_cell_measurement_theta_max      26.4

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.137
_exptl_crystal_F_000             1656
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    10.269
_shelx_estimated_absorpt_T_min   0.308
_shelx_estimated_absorpt_T_max   0.628
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.56
_exptl_absorpt_correction_T_max  0.79
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed tube'
_diffrn_measurement_device_type  'Bruker axs kappa Apex2 CCD Diffractometer'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42789
_diffrn_reflns_av_unetI/netI     0.0879
_diffrn_reflns_av_R_equivalents  0.1636
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.334
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             4752
_reflns_number_gt                3057
_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       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_structure_solution    'SIR92 (Altornare et al., 1993)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2017/1 (Sheldrick, 2017)'

_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)+(0.0687P)²+60.8975P] 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     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.0014(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4752
_refine_ls_number_parameters     355
_refine_ls_number_restraints     234
_refine_ls_R_factor_all          0.1147
_refine_ls_R_factor_gt           0.0561
_refine_ls_wR_factor_ref         0.1642
_refine_ls_wR_factor_gt          0.1343
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.002
_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
C1 C 0.4113(15) 0.2374(11) 0.8227(14) 0.040(4) Uani 1 1 d . . . . .
C2 C 0.4110(15) 0.2243(14) 0.7219(14) 0.050(5) Uani 1 1 d . . . . .
C3 C 0.4244(15) 0.1378(14) 0.7040(14) 0.050(5) Uani 1 1 d . . . . .
C4 C 0.4423(15) 0.0976(12) 0.7984(14) 0.045(5) Uani 1 1 d . . . . .
C5 C 0.4299(14) 0.1594(12) 0.8699(12) 0.040(4) Uani 1 1 d . . . . .
C6 C 0.4403(16) 0.1458(15) 0.9773(14) 0.056(6) Uani 1 1 d . . . . .
H6A H 0.367023 0.139886 1.002994 0.085 Uiso 1 1 calc R U . . .
H6B H 0.477573 0.191685 1.007067 0.085 Uiso 1 1 calc R U . . .
H6C H 0.483082 0.097032 0.990084 0.085 Uiso 1 1 calc R U . . .
C7 C 0.4042(18) 0.3186(13) 0.8738(18) 0.065(6) Uani 1 1 d . . . . .
H7A H 0.477895 0.341531 0.881760 0.097 Uiso 1 1 calc R U . . .
H7B H 0.372528 0.310699 0.935782 0.097 Uiso 1 1 calc R U . . .
H7C H 0.357524 0.355194 0.836370 0.097 Uiso 1 1 calc R U . . .
C8 C 0.3991(19) 0.2904(15) 0.6473(16) 0.071(7) Uani 1 1 d . . . . .
H8A H 0.471234 0.314102 0.636374 0.106 Uiso 1 1 calc R U . . .
H8B H 0.349222 0.331919 0.669422 0.106 Uiso 1 1 calc R U . . .
H8C H 0.369362 0.267490 0.588285 0.106 Uiso 1 1 calc R U . . .
C9 C 0.437(2) 0.0973(16) 0.6112(17) 0.078(8) Uani 1 1 d . . . . .
H9A H 0.405732 0.131407 0.560865 0.117 Uiso 1 1 calc R U . . .
H9B H 0.397651 0.045964 0.611273 0.117 Uiso 1 1 calc R U . . .
H9C H 0.514695 0.087905 0.600467 0.117 Uiso 1 1 calc R U . . .
C10 C 0.4602(19) 0.0112(13) 0.8112(19) 0.072(7) Uani 1 1 d . . . . .
H10A H 0.427195 -0.006144 0.869893 0.108 Uiso 1 1 calc R U . . .
H10B H 0.539168 0.000108 0.814271 0.108 Uiso 1 1 calc R U . . .
H10C H 0.426064 -0.017853 0.757974 0.108 Uiso 1 1 calc R U . . .
C11 C -0.2603(14) 0.1592(11) 0.8243(13) 0.037(4) Uani 1 1 d . . . . .
C12 C -0.2600(16) 0.1453(12) 0.7203(15) 0.049(5) Uani 1 1 d . . . . .
C13 C -0.2400(14) 0.0592(12) 0.7048(13) 0.042(5) Uani 1 1 d . . . . .
C14 C -0.2293(15) 0.0209(12) 0.7967(14) 0.044(5) Uani 1 1 d . . . . .
C15 C -0.2416(13) 0.0812(13) 0.8706(14) 0.043(5) Uani 1 1 d . . . . .
C16 C -0.2846(17) 0.2401(12) 0.8701(17) 0.061(6) Uani 1 1 d . . . . .
H16A H -0.359161 0.239663 0.894029 0.091 Uiso 1 1 calc R U . . .
H16B H -0.278320 0.282790 0.823153 0.091 Uiso 1 1 calc R U . . .
H16C H -0.231755 0.249636 0.922308 0.091 Uiso 1 1 calc R U . . .
C17 C -0.2838(19) 0.2120(16) 0.6453(17) 0.073(7) Uani 1 1 d . . . . .
H17A H -0.270552 0.190879 0.582207 0.110 Uiso 1 1 calc R U . . .
H17B H -0.235362 0.257863 0.657896 0.110 Uiso 1 1 calc R U . . .
H17C H -0.360534 0.229164 0.648582 0.110 Uiso 1 1 calc R U . . .
C18 C -0.2406(18) 0.0180(15) 0.6090(17) 0.070(7) Uani 1 1 d . . . . .
H18A H -0.175268 -0.015881 0.604748 0.105 Uiso 1 1 calc R U . . .
H18B H -0.240442 0.058476 0.559073 0.105 Uiso 1 1 calc R U . . .
H18C H -0.306664 -0.015253 0.601639 0.105 Uiso 1 1 calc R U . . .
C19 C -0.2101(19) -0.0705(13) 0.8178(19) 0.075(7) Uani 1 1 d . . . . .
H19A H -0.256893 -0.102613 0.774971 0.113 Uiso 1 1 calc R U . . .
H19B H -0.228619 -0.081991 0.883099 0.113 Uiso 1 1 calc R U . . .
H19C H -0.132917 -0.083888 0.808370 0.113 Uiso 1 1 calc R U . . .
C20 C -0.2415(16) 0.0666(13) 0.9765(13) 0.052(5) Uani 1 1 d . . . . .
H20A H -0.302734 0.031330 0.991547 0.077 Uiso 1 1 calc R U . . .
H20B H -0.249429 0.117820 1.009353 0.077 Uiso 1 1 calc R U . . .
H20C H -0.172071 0.041352 0.996692 0.077 Uiso 1 1 calc R U . . .
B1 B 0.041(4) 0.292(3) 0.805(4) 0.051(7) Uani 0.502(7) 1 d . U P A 1
B2 B 0.102(4) 0.070(4) 0.613(4) 0.057(7) Uani 0.502(7) 1 d . U P A 1
S1 S 0.0039(8) 0.1644(8) 0.6532(7) 0.054(3) Uani 0.502(7) 1 d . U P A 1
S2 S 0.0390(9) 0.0073(6) 0.8051(10) 0.061(3) Uani 0.502(7) 1 d . U P A 1
S3 S 0.0040(8) 0.1975(7) 0.8898(8) 0.053(3) Uani 0.502(7) 1 d . U P A 1
S4 S 0.1760(13) 0.0412(11) 0.7258(12) 0.059(4) Uani 0.502(7) 1 d . U P A 1
S5 S 0.163(2) 0.1594(12) 0.9250(17) 0.051(4) Uani 0.502(7) 1 d . U P A 1
S6 S 0.1315(10) 0.2420(8) 0.7093(11) 0.054(3) Uani 0.502(7) 1 d . U P A 1
B1' B 0.075(4) 0.284(3) 0.859(4) 0.054(7) Uani 0.498(7) 1 d . U P A 2
B2' B 0.081(4) 0.112(4) 0.601(4) 0.055(7) Uani 0.498(7) 1 d . U P A 2
S1' S -0.0044(8) 0.2351(6) 0.7441(8) 0.051(3) Uani 0.498(7) 1 d . U P A 2
S2' S 0.0370(8) 0.0363(7) 0.7016(9) 0.055(3) Uani 0.498(7) 1 d . U P A 2
S3' S 0.0247(8) 0.1069(8) 0.9283(7) 0.054(3) Uani 0.498(7) 1 d . U P A 2
S4' S 0.1911(13) 0.0206(9) 0.7708(13) 0.055(4) Uani 0.498(7) 1 d . U P A 2
S5' S 0.153(2) 0.1915(12) 0.9079(18) 0.060(5) Uani 0.498(7) 1 d . U P A 2
S6' S 0.1401(10) 0.2008(10) 0.6674(10) 0.060(3) Uani 0.498(7) 1 d . U P A 2
Ir1 Ir 0.27014(6) 0.15469(5) 0.78381(5) 0.0368(3) Uani 1 1 d . . . . .
Ir2 Ir -0.09326(6) 0.11197(4) 0.78503(5) 0.0347(3) 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
C1 C2 1.42(3) . ?
C1 C5 1.45(3) . ?
C1 C7 1.51(3) . ?
C1 Ir1 2.215(19) . ?
C2 C3 1.45(3) . ?
C2 C8 1.50(3) . ?
C2 Ir1 2.224(19) . ?
C3 C9 1.46(3) . ?
C3 C4 1.48(3) . ?
C3 Ir1 2.195(18) . ?
C4 C5 1.43(3) . ?
C4 C10 1.44(3) . ?
C4 Ir1 2.261(17) . ?
C5 C6 1.51(3) . ?
C5 Ir1 2.222(17) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C15 1.44(3) . ?
C11 C12 1.46(3) . ?
C11 C16 1.50(3) . ?
C11 Ir2 2.222(17) . ?
C12 C13 1.45(3) . ?
C12 C17 1.53(3) . ?
C12 Ir2 2.227(19) . ?
C13 C14 1.43(3) . ?
C13 C18 1.49(3) . ?
C13 Ir2 2.222(17) . ?
C14 C15 1.44(3) . ?
C14 C19 1.54(3) . ?
C14 Ir2 2.213(18) . ?
C15 C20 1.49(3) . ?
C15 Ir2 2.221(16) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
B1 S6 1.92(5) . ?
B1 S3 2.00(5) . ?
B2 S4 1.84(6) . ?
B2 S1 2.02(6) . ?
S1 S6 2.114(17) . ?
S1 Ir2 2.360(10) . ?
S2 S4 2.08(2) . ?
S2 Ir2 2.340(10) . ?
S3 S5 2.04(3) . ?
S3 Ir2 2.307(10) . ?
S4 Ir1 2.302(17) . ?
S5 Ir1 2.38(2) . ?
S6 Ir1 2.397(12) . ?
B1' S5' 1.89(6) . ?
B1' S1' 2.00(6) . ?
B2' S6' 1.85(6) . ?
B2' S2' 1.94(6) . ?
S1' S6' 2.130(18) . ?
S1' Ir2 2.354(9) . ?
S2' S4' 2.066(19) . ?
S2' Ir2 2.324(10) . ?
S3' S5' 2.09(3) . ?
S3' Ir2 2.407(10) . ?
S4' Ir1 2.391(14) . ?
S5' Ir1 2.33(2) . ?
S6' Ir1 2.334(12) . ?

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 C5 108.1(17) . . ?
C2 C1 C7 126.9(18) . . ?
C5 C1 C7 124.8(18) . . ?
C2 C1 Ir1 71.7(11) . . ?
C5 C1 Ir1 71.2(10) . . ?
C7 C1 Ir1 126.8(13) . . ?
C1 C2 C3 108.8(17) . . ?
C1 C2 C8 125(2) . . ?
C3 C2 C8 126(2) . . ?
C1 C2 Ir1 71.0(11) . . ?
C3 C2 Ir1 69.8(11) . . ?
C8 C2 Ir1 125.4(14) . . ?
C2 C3 C9 128(2) . . ?
C2 C3 C4 107.3(17) . . ?
C9 C3 C4 124(2) . . ?
C2 C3 Ir1 72.0(11) . . ?
C9 C3 Ir1 127.7(14) . . ?
C4 C3 Ir1 73.1(10) . . ?
C5 C4 C10 128.8(19) . . ?
C5 C4 C3 106.7(16) . . ?
C10 C4 C3 124(2) . . ?
C5 C4 Ir1 69.9(10) . . ?
C10 C4 Ir1 123.2(15) . . ?
C3 C4 Ir1 68.2(10) . . ?
C4 C5 C1 109.0(16) . . ?
C4 C5 C6 125.1(18) . . ?
C1 C5 C6 125.8(18) . . ?
C4 C5 Ir1 72.9(10) . . ?
C1 C5 Ir1 70.7(10) . . ?
C6 C5 Ir1 124.8(12) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C8 H8A 109.5 . . ?
C2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C3 C9 H9A 109.5 . . ?
C3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C15 C11 C12 107.4(16) . . ?
C15 C11 C16 128.3(17) . . ?
C12 C11 C16 124.2(18) . . ?
C15 C11 Ir2 71.0(10) . . ?
C12 C11 Ir2 71.0(10) . . ?
C16 C11 Ir2 126.6(12) . . ?
C13 C12 C11 107.7(16) . . ?
C13 C12 C17 128(2) . . ?
C11 C12 C17 124(2) . . ?
C13 C12 Ir2 70.9(10) . . ?
C11 C12 Ir2 70.6(10) . . ?
C17 C12 Ir2 126.6(15) . . ?
C14 C13 C12 107.8(16) . . ?
C14 C13 C18 126.8(19) . . ?
C12 C13 C18 125.3(19) . . ?
C14 C13 Ir2 70.9(10) . . ?
C12 C13 Ir2 71.2(11) . . ?
C18 C13 Ir2 127.3(13) . . ?
C13 C14 C15 109.3(17) . . ?
C13 C14 C19 127.3(19) . . ?
C15 C14 C19 123.3(19) . . ?
C13 C14 Ir2 71.6(10) . . ?
C15 C14 Ir2 71.4(10) . . ?
C19 C14 Ir2 124.3(13) . . ?
C14 C15 C11 107.8(17) . . ?
C14 C15 C20 126.8(19) . . ?
C11 C15 C20 125.3(18) . . ?
C14 C15 Ir2 70.8(10) . . ?
C11 C15 Ir2 71.1(9) . . ?
C20 C15 Ir2 126.0(12) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
S6 B1 S3 103(2) . . ?
S4 B2 S1 103(3) . . ?
B2 S1 S6 98.3(17) . . ?
B2 S1 Ir2 103.8(18) . . ?
S6 S1 Ir2 107.3(6) . . ?
S4 S2 Ir2 106.3(7) . . ?
B1 S3 S5 99.2(16) . . ?
B1 S3 Ir2 102.0(17) . . ?
S5 S3 Ir2 114.4(8) . . ?
B2 S4 S2 98.8(19) . . ?
B2 S4 Ir1 108(2) . . ?
S2 S4 Ir1 114.4(8) . . ?
S3 S5 Ir1 109.3(10) . . ?
B1 S6 S1 95.3(16) . . ?
B1 S6 Ir1 110.5(17) . . ?
S1 S6 Ir1 106.3(6) . . ?
S5' B1' S1' 101(3) . . ?
S6' B2' S2' 105(3) . . ?
B1' S1' S6' 97.5(15) . . ?
B1' S1' Ir2 110.8(17) . . ?
S6' S1' Ir2 105.9(6) . . ?
B2' S2' S4' 99.0(16) . . ?
B2' S2' Ir2 102.6(18) . . ?
S4' S2' Ir2 115.7(7) . . ?
S5' S3' Ir2 106.1(8) . . ?
S2' S4' Ir1 105.4(7) . . ?
B1' S5' S3' 103(2) . . ?
B1' S5' Ir1 103.7(19) . . ?
S3' S5' Ir1 112.8(10) . . ?
B2' S6' S1' 98.8(18) . . ?
B2' S6' Ir1 109.0(19) . . ?
S1' S6' Ir1 105.6(7) . . ?
C3 Ir1 C1 63.7(7) . . ?
C3 Ir1 C2 38.2(7) . . ?
C1 Ir1 C2 37.3(7) . . ?
C3 Ir1 C5 63.8(7) . . ?
C1 Ir1 C5 38.1(6) . . ?
C2 Ir1 C5 62.9(7) . . ?
C3 Ir1 C4 38.7(7) . . ?
C1 Ir1 C4 63.1(7) . . ?
C2 Ir1 C4 63.3(7) . . ?
C5 Ir1 C4 37.2(7) . . ?
C3 Ir1 S4 97.4(7) . . ?
C1 Ir1 S4 159.6(6) . . ?
C2 Ir1 S4 130.0(7) . . ?
C5 Ir1 S4 128.2(7) . . ?
C4 Ir1 S4 97.5(7) . . ?
C3 Ir1 S5' 159.5(8) . . ?
C1 Ir1 S5' 97.4(8) . . ?
C2 Ir1 S5' 129.1(8) . . ?
C5 Ir1 S5' 96.6(8) . . ?
C4 Ir1 S5' 127.1(8) . . ?
C3 Ir1 S6' 103.9(6) . . ?
C1 Ir1 S6' 117.2(6) . . ?
C2 Ir1 S6' 93.5(6) . . ?
C5 Ir1 S6' 154.7(6) . . ?
C4 Ir1 S6' 141.2(6) . . ?
S5' Ir1 S6' 91.7(7) . . ?
C3 Ir1 S5 154.4(7) . . ?
C1 Ir1 S5 101.7(8) . . ?
C2 Ir1 S5 137.3(8) . . ?
C5 Ir1 S5 91.6(7) . . ?
C4 Ir1 S5 116.7(7) . . ?
S4 Ir1 S5 92.6(7) . . ?
C3 Ir1 S4' 100.4(7) . . ?
C1 Ir1 S4' 150.9(6) . . ?
C2 Ir1 S4' 137.8(7) . . ?
C5 Ir1 S4' 113.8(6) . . ?
C4 Ir1 S4' 89.0(6) . . ?
S5' Ir1 S4' 92.8(7) . . ?
S6' Ir1 S4' 89.5(6) . . ?
C3 Ir1 S6 115.8(6) . . ?
C1 Ir1 S6 104.6(5) . . ?
C2 Ir1 S6 92.7(6) . . ?
C5 Ir1 S6 141.4(6) . . ?
C4 Ir1 S6 154.0(6) . . ?
S4 Ir1 S6 90.3(5) . . ?
S5 Ir1 S6 87.5(6) . . ?
C14 Ir2 C15 37.8(7) . . ?
C14 Ir2 C11 63.3(7) . . ?
C15 Ir2 C11 37.9(7) . . ?
C14 Ir2 C12 63.0(7) . . ?
C15 Ir2 C12 63.6(7) . . ?
C11 Ir2 C12 38.4(7) . . ?
C14 Ir2 C13 37.5(7) . . ?
C15 Ir2 C13 63.4(7) . . ?
C11 Ir2 C13 63.8(7) . . ?
C12 Ir2 C13 37.9(7) . . ?
C14 Ir2 S3 135.9(6) . . ?
C15 Ir2 S3 101.1(6) . . ?
C11 Ir2 S3 94.1(5) . . ?
C12 Ir2 S3 122.2(6) . . ?
C13 Ir2 S3 157.9(5) . . ?
C14 Ir2 S2' 100.4(6) . . ?
C15 Ir2 S2' 134.7(6) . . ?
C11 Ir2 S2' 157.9(5) . . ?
C12 Ir2 S2' 122.1(6) . . ?
C13 Ir2 S2' 94.1(5) . . ?
C14 Ir2 S2 89.5(6) . . ?
C15 Ir2 S2 108.4(6) . . ?
C11 Ir2 S2 146.3(6) . . ?
C12 Ir2 S2 145.0(6) . . ?
C13 Ir2 S2 107.1(6) . . ?
S3 Ir2 S2 92.5(4) . . ?
C14 Ir2 S1' 158.6(6) . . ?
C15 Ir2 S1' 134.1(6) . . ?
C11 Ir2 S1' 100.2(5) . . ?
C12 Ir2 S1' 95.5(6) . . ?
C13 Ir2 S1' 124.4(6) . . ?
S2' Ir2 S1' 91.2(4) . . ?
C14 Ir2 S1 132.9(6) . . ?
C15 Ir2 S1 156.5(5) . . ?
C11 Ir2 S1 122.1(5) . . ?
C12 Ir2 S1 93.0(6) . . ?
C13 Ir2 S1 98.6(5) . . ?
S3 Ir2 S1 91.2(4) . . ?
S2 Ir2 S1 90.7(4) . . ?
C14 Ir2 S3' 109.2(6) . . ?
C15 Ir2 S3' 90.3(5) . . ?
C11 Ir2 S3' 108.4(5) . . ?
C12 Ir2 S3' 146.8(6) . . ?
C13 Ir2 S3' 146.6(6) . . ?
S2' Ir2 S3' 90.7(4) . . ?
S1' Ir2 S3' 88.4(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 2(2) . . . . ?
C7 C1 C2 C3 177.4(18) . . . . ?
Ir1 C1 C2 C3 -59.9(13) . . . . ?
C5 C1 C2 C8 -177.2(18) . . . . ?
C7 C1 C2 C8 -2(3) . . . . ?
Ir1 C1 C2 C8 120.4(19) . . . . ?
C5 C1 C2 Ir1 62.3(13) . . . . ?
C7 C1 C2 Ir1 -122.7(19) . . . . ?
C1 C2 C3 C9 -175.3(19) . . . . ?
C8 C2 C3 C9 4(3) . . . . ?
Ir1 C2 C3 C9 124(2) . . . . ?
C1 C2 C3 C4 -4(2) . . . . ?
C8 C2 C3 C4 175.2(18) . . . . ?
Ir1 C2 C3 C4 -65.1(12) . . . . ?
C1 C2 C3 Ir1 60.6(13) . . . . ?
C8 C2 C3 Ir1 -120(2) . . . . ?
C2 C3 C4 C5 5(2) . . . . ?
C9 C3 C4 C5 175.9(18) . . . . ?
Ir1 C3 C4 C5 -59.6(13) . . . . ?
C2 C3 C4 C10 -179.5(19) . . . . ?
C9 C3 C4 C10 -8(3) . . . . ?
Ir1 C3 C4 C10 116(2) . . . . ?
C2 C3 C4 Ir1 64.4(12) . . . . ?
C9 C3 C4 Ir1 -124(2) . . . . ?
C10 C4 C5 C1 -179(2) . . . . ?
C3 C4 C5 C1 -3(2) . . . . ?
Ir1 C4 C5 C1 -61.9(13) . . . . ?
C10 C4 C5 C6 4(3) . . . . ?
C3 C4 C5 C6 179.5(16) . . . . ?
Ir1 C4 C5 C6 121.0(18) . . . . ?
C10 C4 C5 Ir1 -117(2) . . . . ?
C3 C4 C5 Ir1 58.6(12) . . . . ?
C2 C1 C5 C4 1(2) . . . . ?
C7 C1 C5 C4 -174.5(17) . . . . ?
Ir1 C1 C5 C4 63.2(13) . . . . ?
C2 C1 C5 C6 177.8(16) . . . . ?
C7 C1 C5 C6 3(3) . . . . ?
Ir1 C1 C5 C6 -119.6(18) . . . . ?
C2 C1 C5 Ir1 -62.7(13) . . . . ?
C7 C1 C5 Ir1 122.3(18) . . . . ?
C15 C11 C12 C13 -1(2) . . . . ?
C16 C11 C12 C13 -176.6(16) . . . . ?
Ir2 C11 C12 C13 61.5(12) . . . . ?
C15 C11 C12 C17 176.3(18) . . . . ?
C16 C11 C12 C17 0(3) . . . . ?
Ir2 C11 C12 C17 -122(2) . . . . ?
C15 C11 C12 Ir2 -62.1(12) . . . . ?
C16 C11 C12 Ir2 121.9(17) . . . . ?
C11 C12 C13 C14 0(2) . . . . ?
C17 C12 C13 C14 -176.2(19) . . . . ?
Ir2 C12 C13 C14 61.8(12) . . . . ?
C11 C12 C13 C18 175.7(17) . . . . ?
C17 C12 C13 C18 -1(3) . . . . ?
Ir2 C12 C13 C18 -123.0(18) . . . . ?
C11 C12 C13 Ir2 -61.3(12) . . . . ?
C17 C12 C13 Ir2 122(2) . . . . ?
C12 C13 C14 C15 0(2) . . . . ?
C18 C13 C14 C15 -175.4(17) . . . . ?
Ir2 C13 C14 C15 61.8(12) . . . . ?
C12 C13 C14 C19 178.5(18) . . . . ?
C18 C13 C14 C19 3(3) . . . . ?
Ir2 C13 C14 C19 -119.5(19) . . . . ?
C12 C13 C14 Ir2 -62.0(13) . . . . ?
C18 C13 C14 Ir2 122.9(19) . . . . ?
C13 C14 C15 C11 -0.1(19) . . . . ?
C19 C14 C15 C11 -178.9(16) . . . . ?
Ir2 C14 C15 C11 61.8(11) . . . . ?
C13 C14 C15 C20 177.0(16) . . . . ?
C19 C14 C15 C20 -2(3) . . . . ?
Ir2 C14 C15 C20 -121.1(17) . . . . ?
C13 C14 C15 Ir2 -61.9(12) . . . . ?
C19 C14 C15 Ir2 119.3(18) . . . . ?
C12 C11 C15 C14 0.4(19) . . . . ?
C16 C11 C15 C14 176.2(17) . . . . ?
Ir2 C11 C15 C14 -61.6(12) . . . . ?
C12 C11 C15 C20 -176.7(16) . . . . ?
C16 C11 C15 C20 -1(3) . . . . ?
Ir2 C11 C15 C20 121.2(17) . . . . ?
C12 C11 C15 Ir2 62.0(12) . . . . ?
C16 C11 C15 Ir2 -122.2(19) . . . . ?
S1 B2 S4 S2 62(2) . . . . ?
S1 B2 S4 Ir1 -57(3) . . . . ?
S1' B1' S5' S3' -56(2) . . . . ?
S1' B1' S5' Ir1 61(2) . . . . ?
S2' B2' S6' S1' -61(2) . . . . ?
S2' B2' S6' Ir1 49(3) . . . . ?

_refine_diff_density_max         2.265
_refine_diff_density_min         -1.912
_refine_diff_density_rms         0.305

# start Validation Reply Form
_vrf_PLAT342_irs                 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............       0.03 Ang.  
RESPONSE: This could be due to the large thermal libration
of the cp* moiety.No restraints were put to C-C distances
during the refinement.
;
_vrf_PLAT910_irs                 
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note  
RESPONSE:This could be reflections occluded by beam stop.
;
_vrf_PLAT973_irs                 
;
PROBLEM: Check Calcd Positive Resid. Density on       Ir1       1.57 eA-3  
RESPONSE: Iridium(atomic number 77)is a heavy absorber of
Mo(Kalpha)radiation. As the crystal was of irregular shape, it
was too difficult to get areliable(at leastapproximate)morphology for 
numerical absorption correction. The empirical absorption 
correction(SADABS)applied could be insufficient which could have caused
spurious difference electron density at heavy atom position. 
;
# end Validation Reply Form


####################################################################### 
# 
# 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_sggkp7
_database_code_depnum_ccdc_archive 'CCDC 1946745'
loop_
_audit_author_name
_audit_author_address
'Thierry Roisnel'
;Univ Rennes CNRS Institut des Sciences Chimiques de Rennes
France
;
_audit_update_record             
;
2019-11-19 deposited with the CCDC.	2019-11-27 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         
'0.83(C20 H33 B2 S6 Co2) + 0.17(C20 H31 B1 S7 Co2)'
_chemical_formula_sum            'C20 H33 B1.83 Co2 S6.17'
_chemical_formula_weight         608.94

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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                   9.1581(4)
_cell_length_b                   18.9842(9)
_cell_length_c                   14.3431(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2493.68(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9880
_cell_measurement_theta_min      2.6387
_cell_measurement_theta_max      27.4879

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_F_000             1260
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.855
_shelx_estimated_absorpt_T_min   0.768
_shelx_estimated_absorpt_T_max   0.866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_T_max  0.80
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12504
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.402
_diffrn_reflns_theta_max         25.995
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             2514
_reflns_number_gt                2284
_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       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SIR92 (Altornare et al., 1993)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2017/1 (Sheldrick, 2017)'

_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)+(0.0276P)²+8.6578P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2514
_refine_ls_number_parameters     173
_refine_ls_number_restraints     187
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0370
_refine_ls_wR_factor_ref         0.0934
_refine_ls_wR_factor_gt          0.0896
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.105
_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
C1 C 0.8061(3) 0.05384(15) 0.9551(2) 0.0180(6) Uani 1 1 d . . . . .
C2 C 0.8323(3) 0.06598(16) 1.0518(2) 0.0209(7) Uani 1 1 d . . . . .
C3 C 0.9658(4) 0.10393(16) 1.0605(2) 0.0220(7) Uani 1 1 d . . . . .
C4 C 1.0198(3) 0.11781(15) 0.9687(2) 0.0173(6) Uani 1 1 d . . . . .
C5 C 0.9192(3) 0.08658(15) 0.9041(2) 0.0166(6) Uani 1 1 d . . . . .
C6 C 0.6819(4) 0.01264(19) 0.9151(3) 0.0318(8) Uani 1 1 d . . . . .
H6A H 0.668221 0.025540 0.850951 0.048 Uiso 1 1 calc R U . . .
H6B H 0.594397 0.022700 0.949491 0.048 Uiso 1 1 calc R U . . .
H6C H 0.703175 -0.036782 0.919097 0.048 Uiso 1 1 calc R U . . .
C7 C 0.7397(5) 0.0403(2) 1.1312(3) 0.0363(9) Uani 1 1 d . . . . .
H7A H 0.639081 0.039865 1.112560 0.054 Uiso 1 1 calc R U . . .
H7B H 0.751683 0.071072 1.183771 0.054 Uiso 1 1 calc R U . . .
H7C H 0.769270 -0.006530 1.148131 0.054 Uiso 1 1 calc R U . . .
C8 C 1.0378(5) 0.1244(2) 1.1500(2) 0.0395(10) Uani 1 1 d . . . . .
H8A H 0.965039 0.139948 1.193623 0.059 Uiso 1 1 calc R U . . .
H8B H 1.105798 0.161915 1.138639 0.059 Uiso 1 1 calc R U . . .
H8C H 1.088697 0.084554 1.175278 0.059 Uiso 1 1 calc R U . . .
C9 C 1.1598(3) 0.15361(18) 0.9441(3) 0.0287(8) Uani 1 1 d . . . . .
H9A H 1.234788 0.118906 0.935143 0.043 Uiso 1 1 calc R U . . .
H9B H 1.187603 0.184815 0.993694 0.043 Uiso 1 1 calc R U . . .
H9C H 1.147159 0.180109 0.887674 0.043 Uiso 1 1 calc R U . . .
C10 C 0.9327(4) 0.08750(18) 0.7999(2) 0.0256(7) Uani 1 1 d . . . . .
H10A H 0.965999 0.042343 0.778619 0.038 Uiso 1 1 calc R U . . .
H10B H 1.001441 0.123097 0.781730 0.038 Uiso 1 1 calc R U . . .
H10C H 0.839200 0.097644 0.772795 0.038 Uiso 1 1 calc R U . . .
B1 B 0.5295(6) 0.250000 0.8985(4) 0.0234(10) Uani 1 2 d S TU P A .
B2 B 0.5898(9) 0.2285(4) 1.0992(6) 0.0220(14) Uani 0.415(2) 1 d . U P A .
S1 S 0.84699(11) 0.250000 0.88290(6) 0.0115(2) Uani 1 2 d S TU P A .
S2 S 0.66290(12) 0.250000 0.79863(8) 0.0217(3) Uani 1 2 d S TU P . .
S3 S 0.56938(9) 0.16880(5) 0.97674(7) 0.0318(2) Uani 1 1 d . U . . .
S4 S 0.7996(2) 0.250000 1.09075(11) 0.0147(4) Uani 0.830(5) 2 d S TU P A 1
S4' S 0.8633(12) 0.250000 1.0885(6) 0.0188(15) Uani 0.171(4) 2 d S TU P A 2
S6' S 0.6797(9) 0.250000 1.1781(5) 0.0327(18) Uani 0.171(4) 2 d S TU P A 2
S5 S 0.4766(2) 0.19024(11) 1.09222(13) 0.0339(4) Uani 0.5 1 d . U P A .
Co1 Co 0.81387(4) 0.16269(2) 0.98516(3) 0.01189(13) Uani 1 1 d . . . . .
H2 H 0.416(6) 0.250000 0.872(4) 0.029(14) 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
C1 C5 1.412(4) . ?
C1 C2 1.427(5) . ?
C1 C6 1.495(4) . ?
C1 Co1 2.112(3) . ?
C2 C3 1.424(5) . ?
C2 C7 1.501(4) . ?
C2 Co1 2.077(3) . ?
C3 C4 1.432(4) . ?
C3 C8 1.494(4) . ?
C3 Co1 2.085(3) . ?
C4 C5 1.434(4) . ?
C4 C9 1.494(4) . ?
C4 Co1 2.083(3) . ?
C5 C10 1.500(4) . ?
C5 Co1 2.090(3) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
B1 S2 1.883(6) . ?
B1 S3 1.942(3) 7_565 ?
B1 S3 1.942(3) . ?
B1 H2 1.10(5) . ?
B2 S5 1.861(9) 7_565 ?
B2 S4 1.968(9) . ?
B2 S3 2.098(8) . ?
S1 S2 2.0744(15) . ?
S1 Co1 2.2340(7) 7_565 ?
S1 Co1 2.2340(7) . ?
S3 S5 1.906(2) . ?
S3 Co1 2.2453(9) . ?
S4 Co1 2.2491(11) 7_565 ?
S4 Co1 2.2491(11) . ?
S4' S6' 2.117(12) . ?
S4' Co1 2.269(6) 7_565 ?
S4' Co1 2.269(6) . ?
S6' S5 2.503(8) . ?
S6' S5 2.503(8) 7_565 ?
S5 S5 2.269(4) 7_565 ?

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 C1 C2 108.0(3) . . ?
C5 C1 C6 126.1(3) . . ?
C2 C1 C6 125.9(3) . . ?
C5 C1 Co1 69.53(16) . . ?
C2 C1 Co1 68.76(17) . . ?
C6 C1 Co1 128.0(2) . . ?
C3 C2 C1 108.2(3) . . ?
C3 C2 C7 125.6(3) . . ?
C1 C2 C7 126.2(3) . . ?
C3 C2 Co1 70.31(17) . . ?
C1 C2 Co1 71.43(17) . . ?
C7 C2 Co1 126.2(2) . . ?
C2 C3 C4 108.0(3) . . ?
C2 C3 C8 125.9(3) . . ?
C4 C3 C8 126.2(3) . . ?
C2 C3 Co1 69.67(17) . . ?
C4 C3 Co1 69.81(16) . . ?
C8 C3 Co1 126.9(2) . . ?
C3 C4 C5 107.2(3) . . ?
C3 C4 C9 126.7(3) . . ?
C5 C4 C9 126.0(3) . . ?
C3 C4 Co1 70.00(17) . . ?
C5 C4 Co1 70.18(16) . . ?
C9 C4 Co1 128.2(2) . . ?
C1 C5 C4 108.6(3) . . ?
C1 C5 C10 125.5(3) . . ?
C4 C5 C10 125.9(3) . . ?
C1 C5 Co1 71.20(17) . . ?
C4 C5 Co1 69.62(17) . . ?
C10 C5 Co1 125.7(2) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
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 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
S2 B1 S3 108.52(19) . 7_565 ?
S2 B1 S3 108.51(19) . . ?
S3 B1 S3 105.1(3) 7_565 . ?
S2 B1 H2 110(3) . . ?
S3 B1 H2 112.0(14) 7_565 . ?
S3 B1 H2 112.0(15) . . ?
B2 B2 S5 124.9(4) 7_565 . ?
S5 B2 S4 155.6(6) . . ?
S5 B2 S4 111.6(4) 7_565 . ?
B2 B2 S3 122.7(2) 7_565 . ?
S5 B2 S3 110.7(4) 7_565 . ?
S4 B2 S3 98.5(3) . . ?
S2 S1 Co1 105.79(4) . 7_565 ?
S2 S1 Co1 105.79(4) . . ?
Co1 S1 Co1 95.80(4) 7_565 . ?
B1 S2 S1 94.84(17) . . ?
S5 S3 B1 104.41(16) . . ?
S5 S3 Co1 114.14(8) . . ?
B1 S3 Co1 105.06(16) . . ?
B2 S3 Co1 83.9(2) . . ?
B2 S4 Co1 104.5(3) . 7_565 ?
B2 S4 Co1 86.9(2) 7_565 7_565 ?
B2 S4 Co1 86.9(2) . . ?
B2 S4 Co1 104.5(3) 7_565 . ?
Co1 S4 Co1 94.95(6) 7_565 . ?
S6' S4' Co1 103.8(4) . 7_565 ?
S6' S4' Co1 103.8(4) . . ?
Co1 S4' Co1 93.9(3) 7_565 . ?
S4' S6' S5 106.9(4) . . ?
B2 S5 S3 88.6(3) 7_565 . ?
S3 S5 S5 102.33(7) . 7_565 ?
S3 S5 S6' 101.15(17) . . ?
C2 Co1 S1 161.28(9) . . ?
C4 Co1 S1 96.08(9) . . ?
C3 Co1 S1 130.29(10) . . ?
C5 Co1 S1 94.88(8) . . ?
C1 Co1 S1 126.62(9) . . ?
C2 Co1 S3 98.72(9) . . ?
C4 Co1 S3 156.62(9) . . ?
C3 Co1 S3 136.12(10) . . ?
C5 Co1 S3 117.78(9) . . ?
C1 Co1 S3 90.34(9) . . ?
S1 Co1 S3 93.54(4) . . ?
C2 Co1 S4 110.26(10) . . ?
C4 Co1 S4 115.51(10) . . ?
C3 Co1 S4 94.81(10) . . ?
C5 Co1 S4 155.60(10) . . ?
C1 Co1 S4 148.93(9) . . ?
S1 Co1 S4 84.45(4) . . ?
S3 Co1 S4 86.57(6) . . ?
C2 Co1 S4' 109.21(19) . . ?
C4 Co1 S4' 101.1(3) . . ?
C3 Co1 S4' 85.4(2) . . ?
C5 Co1 S4' 140.9(3) . . ?
C1 Co1 S4' 148.74(19) . . ?
S1 Co1 S4' 81.93(17) . . ?
S3 Co1 S4' 101.3(3) . . ?

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 -2.4(3) . . . . ?
C6 C1 C2 C3 176.7(3) . . . . ?
Co1 C1 C2 C3 -61.0(2) . . . . ?
C5 C1 C2 C7 -179.6(3) . . . . ?
C6 C1 C2 C7 -0.5(5) . . . . ?
Co1 C1 C2 C7 121.7(3) . . . . ?
C5 C1 C2 Co1 58.6(2) . . . . ?
C6 C1 C2 Co1 -122.3(3) . . . . ?
C1 C2 C3 C4 2.2(3) . . . . ?
C7 C2 C3 C4 179.5(3) . . . . ?
Co1 C2 C3 C4 -59.5(2) . . . . ?
C1 C2 C3 C8 -176.8(3) . . . . ?
C7 C2 C3 C8 0.5(5) . . . . ?
Co1 C2 C3 C8 121.5(3) . . . . ?
C1 C2 C3 Co1 61.7(2) . . . . ?
C7 C2 C3 Co1 -121.0(3) . . . . ?
C2 C3 C4 C5 -1.2(3) . . . . ?
C8 C3 C4 C5 177.8(3) . . . . ?
Co1 C3 C4 C5 -60.6(2) . . . . ?
C2 C3 C4 C9 -177.2(3) . . . . ?
C8 C3 C4 C9 1.7(5) . . . . ?
Co1 C3 C4 C9 123.3(3) . . . . ?
C2 C3 C4 Co1 59.4(2) . . . . ?
C8 C3 C4 Co1 -121.6(3) . . . . ?
C2 C1 C5 C4 1.7(3) . . . . ?
C6 C1 C5 C4 -177.4(3) . . . . ?
Co1 C1 C5 C4 59.8(2) . . . . ?
C2 C1 C5 C10 -179.1(3) . . . . ?
C6 C1 C5 C10 1.8(5) . . . . ?
Co1 C1 C5 C10 -121.0(3) . . . . ?
C2 C1 C5 Co1 -58.1(2) . . . . ?
C6 C1 C5 Co1 122.8(3) . . . . ?
C3 C4 C5 C1 -0.3(3) . . . . ?
C9 C4 C5 C1 175.8(3) . . . . ?
Co1 C4 C5 C1 -60.8(2) . . . . ?
C3 C4 C5 C10 -179.5(3) . . . . ?
C9 C4 C5 C10 -3.4(5) . . . . ?
Co1 C4 C5 C10 120.0(3) . . . . ?
C3 C4 C5 Co1 60.5(2) . . . . ?
C9 C4 C5 Co1 -123.4(3) . . . . ?
S3 B1 S2 S1 56.85(18) 7_565 . . . ?
S3 B1 S2 S1 -56.85(18) . . . . ?
S5 B2 S6' B2 -122.9(8) . . . 7_565 ?
S5 B2 S6' B2 -25.0(4) 7_565 . . 7_565 ?
S3 B2 S6' B2 126.8(9) . . . 7_565 ?
B2 B2 S6' S4' -89.61(15) 7_565 . . . ?
S5 B2 S6' S4' 147.5(9) . . . . ?
S5 B2 S6' S4' -114.6(3) 7_565 . . . ?
S3 B2 S6' S4' 37.2(9) . . . . ?
B2 B2 S6' S5 122.9(8) 7_565 . . . ?
S5 B2 S6' S5 97.9(10) 7_565 . . . ?
S3 B2 S6' S5 -110.3(14) . . . . ?
B2 B2 S6' S5 25.0(4) 7_565 . . 7_565 ?
S5 B2 S6' S5 -97.9(10) . . . 7_565 ?
S3 B2 S6' S5 151.8(12) . . . 7_565 ?
S6' B2 S5 B2 100.6(9) . . . 7_565 ?
S5 B2 S5 B2 -0.004(0) 7_565 . . 7_565 ?
S4 B2 S5 B2 -158.0(17) . . . 7_565 ?
S3 B2 S5 B2 -112.8(3) . . . 7_565 ?
B2 B2 S5 S3 112.8(3) 7_565 . . . ?
S6' B2 S5 S3 -146.6(9) . . . . ?
S5 B2 S5 S3 112.8(3) 7_565 . . . ?
S4 B2 S5 S3 -45.2(14) . . . . ?
B2 B2 S5 S5 0.004(1) 7_565 . . 7_565 ?
S6' B2 S5 S5 100.6(9) . . . 7_565 ?
S4 B2 S5 S5 -158.0(17) . . . 7_565 ?
S3 B2 S5 S5 -112.8(3) . . . 7_565 ?
B2 B2 S5 S6' -100.6(9) 7_565 . . . ?
S5 B2 S5 S6' -100.6(9) 7_565 . . . ?
S3 B2 S5 S6' 146.6(9) . . . . ?

_refine_diff_density_max         1.009
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.090

####################################################################### 
# 
# 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_SGGB2
_database_code_depnum_ccdc_archive 'CCDC 1946146'
loop_
_audit_author_name
_audit_author_address
'Thierry Roisnel'
;University of Rennes 
France
;
_audit_update_record             
;
2019-08-08 deposited with the CCDC.	2019-11-27 downloaded from the CCDC.
;


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


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C20 H32 B2 Rh2 S6'
_chemical_formula_sum            'C20 H32 B2 Rh2 S6'
_chemical_formula_weight         692.25
_chemical_compound_source        'synthesis as described'

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


_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.6036(15)
_cell_length_b                   16.221(2)
_cell_length_c                   14.2437(19)
_cell_angle_alpha                90
_cell_angle_beta                 99.797(5)
_cell_angle_gamma                90
_cell_volume                     2641.9(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9592
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      27.52
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.580
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.130
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1392
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    1.731
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.507
_exptl_absorpt_correction_T_max  0.798

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

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_reflns_av_r_equivalents  0.0475
_diffrn_reflns_av_uneti/neti     0.0370
_diffrn_reflns_number            27655
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.079
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_reflns_number_total             6034
_reflns_number_gt                5344
_reflns_threshold_expression     >2sigma(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.
;

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

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015); SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2016)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2017)'

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

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0151P)²+22.0571P] 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         6034
_refine_ls_number_parameters     281
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0428
_refine_ls_wR_factor_ref         0.1031
_refine_ls_wR_factor_gt          0.0982
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.375
_refine_diff_density_min         -1.291
_refine_diff_density_rms         0.157

#...............................................................................
# .RES SHELXL file: job.res
# .HKL SHELXL file: job.hkl
#...............................................................................



# ............... End of .HKL file ........................................... 
#------------------------------------------------------------------------------#

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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'

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 0.36437(3) 0.29698(2) 0.74458(2) 0.01316(9) Uani 1 1 d . . . . .
C1 C 0.1753(4) 0.2784(3) 0.6980(3) 0.0201(9) Uani 1 1 d . . . . .
C2 C 0.2006(4) 0.3646(3) 0.6934(4) 0.0220(10) Uani 1 1 d . . . . .
C3 C 0.2509(4) 0.3917(3) 0.7877(4) 0.0193(9) Uani 1 1 d . . . . .
C4 C 0.2514(4) 0.3222(3) 0.8509(3) 0.0174(9) Uani 1 1 d . . . . .
C5 C 0.2061(4) 0.2526(3) 0.7958(3) 0.0181(9) Uani 1 1 d . . . . .
C6 C 0.1171(5) 0.2256(4) 0.6168(4) 0.0372(14) Uani 1 1 d . . . . .
H6A H 0.033213 0.221790 0.618720 0.056 Uiso 1 1 calc R U . . .
H6B H 0.151589 0.170333 0.622518 0.056 Uiso 1 1 calc R U . . .
H6C H 0.128452 0.250370 0.556299 0.056 Uiso 1 1 calc R U . . .
C7 C 0.1795(5) 0.4194(4) 0.6081(5) 0.0403(15) Uani 1 1 d . . . . .
H7A H 0.165621 0.385619 0.550176 0.060 Uiso 1 1 calc R U . . .
H7B H 0.248169 0.454441 0.607329 0.060 Uiso 1 1 calc R U . . .
H7C H 0.110990 0.454079 0.610586 0.060 Uiso 1 1 calc R U . . .
C8 C 0.2856(5) 0.4776(3) 0.8178(5) 0.0357(13) Uani 1 1 d . . . . .
H8A H 0.216849 0.507907 0.830719 0.053 Uiso 1 1 calc R U . . .
H8B H 0.317718 0.505371 0.766867 0.053 Uiso 1 1 calc R U . . .
H8C H 0.344901 0.476046 0.875668 0.053 Uiso 1 1 calc R U . . .
C9 C 0.2895(5) 0.3234(4) 0.9567(4) 0.0288(11) Uani 1 1 d . . . . .
H9A H 0.226333 0.345509 0.987032 0.043 Uiso 1 1 calc R U . . .
H9B H 0.359007 0.358345 0.972773 0.043 Uiso 1 1 calc R U . . .
H9C H 0.308221 0.267221 0.979595 0.043 Uiso 1 1 calc R U . . .
C10 C 0.1864(5) 0.1693(3) 0.8343(4) 0.0296(12) Uani 1 1 d . . . . .
H10A H 0.260313 0.147884 0.869352 0.044 Uiso 1 1 calc R U . . .
H10B H 0.156725 0.132010 0.781635 0.044 Uiso 1 1 calc R U . . .
H10C H 0.129104 0.173359 0.877377 0.044 Uiso 1 1 calc R U . . .
Rh2 Rh 0.65100(3) 0.37174(2) 0.74264(2) 0.01390(9) Uani 1 1 d . . . . .
C11 C 0.8360(4) 0.4096(3) 0.7770(4) 0.0227(10) Uani 1 1 d . . . . .
C12 C 0.7880(4) 0.4351(3) 0.6815(3) 0.0208(10) Uani 1 1 d . . . . .
C13 C 0.6960(4) 0.4921(3) 0.6882(4) 0.0219(10) Uani 1 1 d . . . . .
C14 C 0.6827(4) 0.4998(3) 0.7858(3) 0.0203(9) Uani 1 1 d . . . . .
C15 C 0.7720(4) 0.4491(3) 0.8409(3) 0.0205(9) Uani 1 1 d . . . . .
C16 C 0.9377(5) 0.3531(4) 0.8037(5) 0.0379(14) Uani 1 1 d . . . . .
H16A H 1.010263 0.385172 0.813896 0.057 Uiso 1 1 calc R U . . .
H16B H 0.939599 0.313129 0.752388 0.057 Uiso 1 1 calc R U . . .
H16C H 0.929953 0.323706 0.862489 0.057 Uiso 1 1 calc R U . . .
C17 C 0.8328(5) 0.4111(4) 0.5928(4) 0.0364(14) Uani 1 1 d . . . . .
H17A H 0.767535 0.408808 0.539213 0.055 Uiso 1 1 calc R U . . .
H17B H 0.870258 0.356865 0.601662 0.055 Uiso 1 1 calc R U . . .
H17C H 0.890019 0.452015 0.579303 0.055 Uiso 1 1 calc R U . . .
C18 C 0.6257(5) 0.5384(4) 0.6075(4) 0.0391(14) Uani 1 1 d . . . . .
H18A H 0.663211 0.591464 0.599682 0.059 Uiso 1 1 calc R U . . .
H18B H 0.546718 0.547819 0.621050 0.059 Uiso 1 1 calc R U . . .
H18C H 0.620930 0.506153 0.548738 0.059 Uiso 1 1 calc R U . . .
C19 C 0.6018(5) 0.5568(3) 0.8256(4) 0.0310(12) Uani 1 1 d . . . . .
H19A H 0.641123 0.609634 0.841924 0.047 Uiso 1 1 calc R U . . .
H19B H 0.579806 0.532309 0.882879 0.047 Uiso 1 1 calc R U . . .
H19C H 0.531397 0.565870 0.777922 0.047 Uiso 1 1 calc R U . . .
C20 C 0.7944(5) 0.4408(4) 0.9470(4) 0.0362(13) Uani 1 1 d . . . . .
H20A H 0.831536 0.387444 0.964789 0.054 Uiso 1 1 calc R U . . .
H20B H 0.720130 0.444093 0.970868 0.054 Uiso 1 1 calc R U . . .
H20C H 0.846212 0.485293 0.975026 0.054 Uiso 1 1 calc R U . . .
S1 S 0.42853(12) 0.16713(8) 0.70286(11) 0.0287(3) Uani 1 1 d . . . . .
S2 S 0.52613(15) 0.11892(10) 0.82672(15) 0.0472(4) Uani 1 1 d . . . . .
S3 S 0.47129(9) 0.36080(7) 0.63960(8) 0.0164(2) Uani 1 1 d . . . . .
S4 S 0.49652(13) 0.26992(10) 0.54042(10) 0.0343(3) Uani 1 1 d . . . . .
S5 S 0.54127(9) 0.31298(7) 0.85240(8) 0.0168(2) Uani 1 1 d . . . . .
S6 S 0.68637(11) 0.22983(8) 0.72053(12) 0.0330(3) Uani 1 1 d . . . . .
B21 B 0.6258(6) 0.2098(4) 0.8430(6) 0.0398(16) Uani 1 1 d . . . . .
H21 H 0.690854 0.202228 0.898161 0.048 Uiso 1 1 calc R U . . .
B22 B 0.5525(6) 0.1896(4) 0.6309(5) 0.0363(16) Uani 1 1 d . . . . .
H22 H 0.573720 0.138279 0.598735 0.044 Uiso 1 1 calc R U . . .



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 C3 2.179(4) . ?
Rh1 C1 2.202(4) . ?
Rh1 C4 2.204(4) . ?
Rh1 C2 2.208(4) . ?
Rh1 C5 2.209(4) . ?
Rh1 S3 2.3405(11) . ?
Rh1 S1 2.3440(13) . ?
Rh1 S5 2.3594(12) . ?
C1 C2 1.433(7) . ?
C1 C5 1.440(6) . ?
C1 C6 1.503(7) . ?
C2 C3 1.439(7) . ?
C2 C7 1.493(7) . ?
C3 C4 1.443(7) . ?
C3 C8 1.493(7) . ?
C4 C5 1.424(6) . ?
C4 C9 1.497(7) . ?
C5 C10 1.490(7) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
Rh2 C14 2.179(5) . ?
Rh2 C12 2.193(4) . ?
Rh2 C13 2.197(5) . ?
Rh2 C15 2.199(5) . ?
Rh2 C11 2.206(5) . ?
Rh2 S3 2.3436(12) . ?
Rh2 S6 2.3688(14) . ?
Rh2 S5 2.3773(11) . ?
C11 C15 1.420(7) . ?
C11 C12 1.439(7) . ?
C11 C16 1.492(7) . ?
C12 C13 1.429(7) . ?
C12 C17 1.498(7) . ?
C13 C14 1.430(7) . ?
C13 C18 1.493(7) . ?
C14 C15 1.445(7) . ?
C14 C19 1.497(7) . ?
C15 C20 1.497(7) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
S1 B22 1.938(7) . ?
S1 S2 2.080(2) . ?
S2 B21 1.863(8) . ?
S3 S4 2.0965(18) . ?
S4 B22 1.870(8) . ?
S5 B21 1.956(7) . ?
S6 B22 1.948(7) . ?
S6 B21 2.016(8) . ?
B21 H21 1.0000 . ?
B22 H22 1.0000 . ?

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
C3 Rh1 C1 64.09(18) . . ?
C3 Rh1 C4 38.43(17) . . ?
C1 Rh1 C4 63.50(17) . . ?
C3 Rh1 C2 38.29(19) . . ?
C1 Rh1 C2 37.93(19) . . ?
C4 Rh1 C2 63.58(18) . . ?
C3 Rh1 C5 63.94(17) . . ?
C1 Rh1 C5 38.10(17) . . ?
C4 Rh1 C5 37.66(17) . . ?
C2 Rh1 C5 63.48(18) . . ?
C3 Rh1 S3 106.23(13) . . ?
C1 Rh1 S3 118.51(13) . . ?
C4 Rh1 S3 143.04(13) . . ?
C2 Rh1 S3 95.14(13) . . ?
C5 Rh1 S3 156.34(13) . . ?
C3 Rh1 S1 159.80(12) . . ?
C1 Rh1 S1 98.24(14) . . ?
C4 Rh1 S1 126.36(13) . . ?
C2 Rh1 S1 130.96(15) . . ?
C5 Rh1 S1 96.23(13) . . ?
S3 Rh1 S1 90.56(5) . . ?
C3 Rh1 S5 103.85(13) . . ?
C1 Rh1 S5 157.38(12) . . ?
C4 Rh1 S5 94.92(12) . . ?
C2 Rh1 S5 139.89(14) . . ?
C5 Rh1 S5 120.08(13) . . ?
S3 Rh1 S5 82.54(4) . . ?
S1 Rh1 S5 89.15(5) . . ?
C2 C1 C5 107.9(4) . . ?
C2 C1 C6 126.1(5) . . ?
C5 C1 C6 125.7(5) . . ?
C2 C1 Rh1 71.2(3) . . ?
C5 C1 Rh1 71.2(3) . . ?
C6 C1 Rh1 127.2(4) . . ?
C1 C2 C3 108.1(4) . . ?
C1 C2 C7 127.7(5) . . ?
C3 C2 C7 124.2(5) . . ?
C1 C2 Rh1 70.8(3) . . ?
C3 C2 Rh1 69.8(3) . . ?
C7 C2 Rh1 125.2(4) . . ?
C2 C3 C4 107.5(4) . . ?
C2 C3 C8 126.9(5) . . ?
C4 C3 C8 125.3(5) . . ?
C2 C3 Rh1 71.9(3) . . ?
C4 C3 Rh1 71.7(2) . . ?
C8 C3 Rh1 126.4(3) . . ?
C5 C4 C3 108.3(4) . . ?
C5 C4 C9 125.7(4) . . ?
C3 C4 C9 125.9(4) . . ?
C5 C4 Rh1 71.4(2) . . ?
C3 C4 Rh1 69.9(2) . . ?
C9 C4 Rh1 125.9(3) . . ?
C4 C5 C1 108.1(4) . . ?
C4 C5 C10 125.5(4) . . ?
C1 C5 C10 126.3(4) . . ?
C4 C5 Rh1 71.0(2) . . ?
C1 C5 Rh1 70.7(2) . . ?
C10 C5 Rh1 127.3(3) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
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 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C14 Rh2 C12 64.31(18) . . ?
C14 Rh2 C13 38.15(18) . . ?
C12 Rh2 C13 37.98(19) . . ?
C14 Rh2 C15 38.54(18) . . ?
C12 Rh2 C15 63.74(17) . . ?
C13 Rh2 C15 63.45(18) . . ?
C14 Rh2 C11 63.94(18) . . ?
C12 Rh2 C11 38.19(18) . . ?
C13 Rh2 C11 63.27(19) . . ?
C15 Rh2 C11 37.62(18) . . ?
C14 Rh2 S3 109.79(13) . . ?
C12 Rh2 S3 114.50(13) . . ?
C13 Rh2 S3 94.91(13) . . ?
C15 Rh2 S3 147.73(13) . . ?
C11 Rh2 S3 152.68(14) . . ?
C14 Rh2 S6 159.85(13) . . ?
C12 Rh2 S6 104.40(14) . . ?
C13 Rh2 S6 139.47(14) . . ?
C15 Rh2 S6 122.19(14) . . ?
C11 Rh2 S6 96.67(14) . . ?
S3 Rh2 S6 89.94(5) . . ?
C14 Rh2 S5 106.28(13) . . ?
C12 Rh2 S5 162.59(13) . . ?
C13 Rh2 S5 140.78(14) . . ?
C15 Rh2 S5 99.55(13) . . ?
C11 Rh2 S5 125.14(13) . . ?
S3 Rh2 S5 82.09(4) . . ?
S6 Rh2 S5 79.75(5) . . ?
C15 C11 C12 108.4(4) . . ?
C15 C11 C16 126.2(5) . . ?
C12 C11 C16 125.4(5) . . ?
C15 C11 Rh2 70.9(3) . . ?
C12 C11 Rh2 70.4(3) . . ?
C16 C11 Rh2 125.6(4) . . ?
C13 C12 C11 107.3(4) . . ?
C13 C12 C17 126.5(5) . . ?
C11 C12 C17 126.1(5) . . ?
C13 C12 Rh2 71.1(3) . . ?
C11 C12 Rh2 71.4(3) . . ?
C17 C12 Rh2 126.3(4) . . ?
C12 C13 C14 109.0(4) . . ?
C12 C13 C18 126.2(5) . . ?
C14 C13 C18 124.8(5) . . ?
C12 C13 Rh2 70.9(3) . . ?
C14 C13 Rh2 70.3(3) . . ?
C18 C13 Rh2 125.9(4) . . ?
C13 C14 C15 107.0(4) . . ?
C13 C14 C19 126.8(5) . . ?
C15 C14 C19 125.8(5) . . ?
C13 C14 Rh2 71.6(3) . . ?
C15 C14 Rh2 71.5(3) . . ?
C19 C14 Rh2 127.5(3) . . ?
C11 C15 C14 108.3(4) . . ?
C11 C15 C20 125.9(5) . . ?
C14 C15 C20 125.8(5) . . ?
C11 C15 Rh2 71.5(3) . . ?
C14 C15 Rh2 70.0(3) . . ?
C20 C15 Rh2 125.0(4) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
B22 S1 S2 100.0(3) . . ?
B22 S1 Rh1 105.2(2) . . ?
S2 S1 Rh1 105.87(8) . . ?
B21 S2 S1 92.6(2) . . ?
S4 S3 Rh1 105.63(6) . . ?
S4 S3 Rh2 105.30(6) . . ?
Rh1 S3 Rh2 98.35(4) . . ?
B22 S4 S3 95.6(2) . . ?
B21 S5 Rh1 104.6(2) . . ?
B21 S5 Rh2 88.1(2) . . ?
Rh1 S5 Rh2 96.89(4) . . ?
B22 S6 B21 99.0(3) . . ?
B22 S6 Rh2 106.0(2) . . ?
B21 S6 Rh2 87.0(2) . . ?
S2 B21 S5 112.2(4) . . ?
S2 B21 S6 108.7(4) . . ?
S5 B21 S6 100.0(3) . . ?
S2 B21 H21 111.8 . . ?
S5 B21 H21 111.8 . . ?
S6 B21 H21 111.8 . . ?
S4 B22 S1 107.0(3) . . ?
S4 B22 S6 111.3(3) . . ?
S1 B22 S6 107.3(3) . . ?
S4 B22 H22 110.4 . . ?
S1 B22 H22 110.4 . . ?
S6 B22 H22 110.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 2.0(5) . . . . ?
C6 C1 C2 C3 177.1(5) . . . . ?
Rh1 C1 C2 C3 -60.1(3) . . . . ?
C5 C1 C2 C7 -177.7(5) . . . . ?
C6 C1 C2 C7 -2.6(8) . . . . ?
Rh1 C1 C2 C7 120.2(5) . . . . ?
C5 C1 C2 Rh1 62.1(3) . . . . ?
C6 C1 C2 Rh1 -122.8(5) . . . . ?
C1 C2 C3 C4 -2.5(5) . . . . ?
C7 C2 C3 C4 177.1(5) . . . . ?
Rh1 C2 C3 C4 -63.3(3) . . . . ?
C1 C2 C3 C8 -176.9(5) . . . . ?
C7 C2 C3 C8 2.8(8) . . . . ?
Rh1 C2 C3 C8 122.4(5) . . . . ?
C1 C2 C3 Rh1 60.8(3) . . . . ?
C7 C2 C3 Rh1 -119.6(5) . . . . ?
C2 C3 C4 C5 2.1(5) . . . . ?
C8 C3 C4 C5 176.6(4) . . . . ?
Rh1 C3 C4 C5 -61.3(3) . . . . ?
C2 C3 C4 C9 -176.2(4) . . . . ?
C8 C3 C4 C9 -1.8(8) . . . . ?
Rh1 C3 C4 C9 120.3(5) . . . . ?
C2 C3 C4 Rh1 63.4(3) . . . . ?
C8 C3 C4 Rh1 -122.1(5) . . . . ?
C3 C4 C5 C1 -0.9(5) . . . . ?
C9 C4 C5 C1 177.4(4) . . . . ?
Rh1 C4 C5 C1 -61.3(3) . . . . ?
C3 C4 C5 C10 -176.9(4) . . . . ?
C9 C4 C5 C10 1.5(8) . . . . ?
Rh1 C4 C5 C10 122.7(5) . . . . ?
C3 C4 C5 Rh1 60.4(3) . . . . ?
C9 C4 C5 Rh1 -121.3(5) . . . . ?
C2 C1 C5 C4 -0.7(5) . . . . ?
C6 C1 C5 C4 -175.8(5) . . . . ?
Rh1 C1 C5 C4 61.4(3) . . . . ?
C2 C1 C5 C10 175.3(4) . . . . ?
C6 C1 C5 C10 0.2(8) . . . . ?
Rh1 C1 C5 C10 -122.6(5) . . . . ?
C2 C1 C5 Rh1 -62.1(3) . . . . ?
C6 C1 C5 Rh1 122.8(5) . . . . ?
C15 C11 C12 C13 1.4(5) . . . . ?
C16 C11 C12 C13 -177.1(5) . . . . ?
Rh2 C11 C12 C13 62.5(3) . . . . ?
C15 C11 C12 C17 177.0(5) . . . . ?
C16 C11 C12 C17 -1.5(8) . . . . ?
Rh2 C11 C12 C17 -121.9(5) . . . . ?
C15 C11 C12 Rh2 -61.1(3) . . . . ?
C16 C11 C12 Rh2 120.4(5) . . . . ?
C11 C12 C13 C14 -2.5(5) . . . . ?
C17 C12 C13 C14 -178.1(5) . . . . ?
Rh2 C12 C13 C14 60.2(3) . . . . ?
C11 C12 C13 C18 176.3(5) . . . . ?
C17 C12 C13 C18 0.7(8) . . . . ?
Rh2 C12 C13 C18 -121.1(5) . . . . ?
C11 C12 C13 Rh2 -62.6(3) . . . . ?
C17 C12 C13 Rh2 121.8(5) . . . . ?
C12 C13 C14 C15 2.5(5) . . . . ?
C18 C13 C14 C15 -176.2(5) . . . . ?
Rh2 C13 C14 C15 63.1(3) . . . . ?
C12 C13 C14 C19 175.9(5) . . . . ?
C18 C13 C14 C19 -2.9(8) . . . . ?
Rh2 C13 C14 C19 -123.5(5) . . . . ?
C12 C13 C14 Rh2 -60.6(3) . . . . ?
C18 C13 C14 Rh2 120.7(5) . . . . ?
C12 C11 C15 C14 0.1(5) . . . . ?
C16 C11 C15 C14 178.6(5) . . . . ?
Rh2 C11 C15 C14 -60.6(3) . . . . ?
C12 C11 C15 C20 -179.0(5) . . . . ?
C16 C11 C15 C20 -0.5(9) . . . . ?
Rh2 C11 C15 C20 120.3(5) . . . . ?
C12 C11 C15 Rh2 60.8(3) . . . . ?
C16 C11 C15 Rh2 -120.7(5) . . . . ?
C13 C14 C15 C11 -1.6(5) . . . . ?
C19 C14 C15 C11 -175.1(5) . . . . ?
Rh2 C14 C15 C11 61.5(3) . . . . ?
C13 C14 C15 C20 177.5(5) . . . . ?
C19 C14 C15 C20 4.0(8) . . . . ?
Rh2 C14 C15 C20 -119.4(5) . . . . ?
C13 C14 C15 Rh2 -63.2(3) . . . . ?
C19 C14 C15 Rh2 123.4(5) . . . . ?
S1 S2 B21 S5 58.2(4) . . . . ?
S1 S2 B21 S6 -51.5(3) . . . . ?
S3 S4 B22 S1 61.5(3) . . . . ?
S3 S4 B22 S6 -55.4(3) . . . . ?

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR SGGB2                                                  #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################
####################################################################### 
# 
# 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_SGGB14
_database_code_depnum_ccdc_archive 'CCDC 1946147'
loop_
_audit_author_name
_audit_author_address
'Thierry Roisnel'
;University of Rennes 
France
;
_audit_update_record             
;
2019-08-08 deposited with the CCDC.	2019-11-27 downloaded from the CCDC.
;


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


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C20 H32 B2 Rh2 Se7, 0.5(C6 H14)'
_chemical_formula_sum            'C23 H39 B2 Rh2 Se7'
_chemical_formula_weight         1095.70
_chemical_compound_source        'synthesis as described'

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


_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.2132(14)
_cell_length_b                   19.541(2)
_cell_length_c                   15.563(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.078(6)
_cell_angle_gamma                90
_cell_volume                     3088.7(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9952
_cell_measurement_theta_min      2.4609
_cell_measurement_theta_max      27.3348
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.080
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.356
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2060
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    9.331
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.132
_exptl_absorpt_correction_T_max  0.474

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

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_source_current           1.0
_diffrn_source_voltage           50.0
_diffrn_reflns_av_r_equivalents  0.1221
_diffrn_reflns_av_uneti/neti     0.1116
_diffrn_reflns_number            23217
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.089
_diffrn_reflns_theta_max         27.492
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.991
_reflns_number_total             7049
_reflns_number_gt                4707
_reflns_threshold_expression     >2sigma(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.
;

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

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2017_1 (Sheldrick, 2017)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2016)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2019)'

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

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1982P)²+69.7272P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7049
_refine_ls_number_parameters     204
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1506
_refine_ls_R_factor_gt           0.1093
_refine_ls_wR_factor_ref         0.3257
_refine_ls_wR_factor_gt          0.2871
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         4.668
_refine_diff_density_min         -3.218
_refine_diff_density_rms         0.548

#...............................................................................
# .RES SHELXL file: job.res
#...............................................................................



# ............... End of .HKL file ........................................... #
#------------------------------------------------------------------------------#
#------------------------------------------------------------------------------#

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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh -0.05048(11) 0.22983(6) 0.76376(9) 0.0198(3) Uani 1 1 d . . . . .
Rh2 Rh 0.14990(12) 0.39630(6) 0.67247(8) 0.0204(3) Uani 1 1 d . . . . .
Se1 Se -0.16014(16) 0.29719(9) 0.64421(12) 0.0268(4) Uani 1 1 d . . . . .
Se2 Se -0.09051(17) 0.40963(9) 0.66969(13) 0.0300(4) Uani 1 1 d . . . . .
Se3 Se 0.0555(2) 0.15811(9) 0.66123(14) 0.0363(5) Uani 1 1 d . . . . .
Se4 Se -0.0722(3) 0.17210(11) 0.52831(16) 0.0486(6) Uani 1 1 d . . . . .
Se5 Se 0.13662(16) 0.30907(9) 0.78340(11) 0.0243(4) Uani 1 1 d . . . . .
Se6 Se 0.30970(18) 0.23842(10) 0.74660(16) 0.0405(5) Uani 1 1 d . . . . .
Se7 Se 0.13782(17) 0.30304(8) 0.56465(11) 0.0249(4) Uani 1 1 d . . . . .
B1 B -0.059(3) 0.2747(12) 0.5399(17) 0.042(4) Uani 1 1 d . . . . .
H1 H -0.100776 0.297689 0.486443 0.050 Uiso 1 1 calc R U . . .
B2 B 0.208(3) 0.2175(12) 0.6272(17) 0.042(4) Uani 1 1 d . . . . .
H2 H 0.264029 0.190869 0.590446 0.050 Uiso 1 1 calc R U . . .
C1 C -0.1326(16) 0.1375(9) 0.8194(12) 0.0279(17) Uani 1 1 d . . . . .
C2 C -0.0280(17) 0.1677(9) 0.8809(12) 0.0279(17) Uani 1 1 d . . . . .
C3 C -0.0700(17) 0.2343(9) 0.9039(12) 0.0279(17) Uani 1 1 d . . . . .
C4 C -0.1963(16) 0.2458(9) 0.8545(12) 0.0279(17) Uani 1 1 d . . . . .
C5 C -0.2332(17) 0.1876(9) 0.8058(12) 0.0279(17) Uani 1 1 d . . . . .
C6 C -0.131(2) 0.0671(11) 0.7896(15) 0.045(2) Uani 1 1 d . . . . .
H6A H -0.175927 0.037856 0.828247 0.067 Uiso 1 1 calc R U . . .
H6B H -0.039395 0.051832 0.789487 0.067 Uiso 1 1 calc R U . . .
H6C H -0.175774 0.064108 0.730857 0.067 Uiso 1 1 calc R U . . .
C7 C 0.095(2) 0.1316(12) 0.9184(15) 0.045(2) Uani 1 1 d . . . . .
H7A H 0.162010 0.165591 0.938977 0.067 Uiso 1 1 calc R U . . .
H7B H 0.128966 0.103131 0.873770 0.067 Uiso 1 1 calc R U . . .
H7C H 0.075328 0.102713 0.966728 0.067 Uiso 1 1 calc R U . . .
C8 C 0.000(2) 0.2768(11) 0.9715(15) 0.045(2) Uani 1 1 d . . . . .
H8A H 0.000499 0.324398 0.951765 0.067 Uiso 1 1 calc R U . . .
H8B H 0.090177 0.260331 0.984032 0.067 Uiso 1 1 calc R U . . .
H8C H -0.045515 0.274090 1.023946 0.067 Uiso 1 1 calc R U . . .
C9 C -0.274(2) 0.3106(11) 0.8648(15) 0.045(2) Uani 1 1 d . . . . .
H9A H -0.315592 0.308402 0.918789 0.067 Uiso 1 1 calc R U . . .
H9B H -0.342771 0.315076 0.815962 0.067 Uiso 1 1 calc R U . . .
H9C H -0.215341 0.350181 0.866240 0.067 Uiso 1 1 calc R U . . .
C10 C -0.358(2) 0.1785(12) 0.7515(15) 0.045(2) Uani 1 1 d . . . . .
H10A H -0.356308 0.135189 0.719859 0.067 Uiso 1 1 calc R U . . .
H10B H -0.371150 0.216441 0.710380 0.067 Uiso 1 1 calc R U . . .
H10C H -0.430663 0.177628 0.788039 0.067 Uiso 1 1 calc R U . . .
C11 C 0.3192(15) 0.4502(8) 0.7445(11) 0.0233(15) Uani 1 1 d . . . . .
C12 C 0.3549(15) 0.4293(8) 0.6632(11) 0.0233(15) Uani 1 1 d . . . . .
C13 C 0.2678(15) 0.4652(8) 0.5973(11) 0.0233(15) Uani 1 1 d . . . . .
C14 C 0.1765(15) 0.5051(8) 0.6424(11) 0.0233(15) Uani 1 1 d . . . . .
C15 C 0.2042(15) 0.4930(8) 0.7316(11) 0.0233(15) Uani 1 1 d . . . . .
C16 C 0.3875(19) 0.4293(9) 0.8289(12) 0.0322(18) Uani 1 1 d . . . . .
H16A H 0.330627 0.438455 0.874476 0.048 Uiso 1 1 calc R U . . .
H16B H 0.469483 0.455338 0.840377 0.048 Uiso 1 1 calc R U . . .
H16C H 0.407641 0.380310 0.827695 0.048 Uiso 1 1 calc R U . . .
C17 C 0.4665(19) 0.3871(9) 0.6437(13) 0.0322(18) Uani 1 1 d . . . . .
H17A H 0.454126 0.373112 0.582862 0.048 Uiso 1 1 calc R U . . .
H17B H 0.471983 0.346291 0.680557 0.048 Uiso 1 1 calc R U . . .
H17C H 0.548097 0.413514 0.654505 0.048 Uiso 1 1 calc R U . . .
C18 C 0.2818(19) 0.4629(9) 0.5036(12) 0.0322(18) Uani 1 1 d . . . . .
H18A H 0.373560 0.472118 0.494285 0.048 Uiso 1 1 calc R U . . .
H18B H 0.224680 0.497656 0.473604 0.048 Uiso 1 1 calc R U . . .
H18C H 0.256364 0.417535 0.480857 0.048 Uiso 1 1 calc R U . . .
C19 C 0.0760(19) 0.5541(9) 0.6002(13) 0.0322(18) Uani 1 1 d . . . . .
H19A H 0.066548 0.546816 0.537521 0.048 Uiso 1 1 calc R U . . .
H19B H 0.104825 0.601210 0.612879 0.048 Uiso 1 1 calc R U . . .
H19C H -0.008841 0.546249 0.622575 0.048 Uiso 1 1 calc R U . . .
C20 C 0.1363(18) 0.5296(9) 0.7990(12) 0.0322(18) Uani 1 1 d . . . . .
H20A H 0.140496 0.501604 0.851420 0.048 Uiso 1 1 calc R U . . .
H20B H 0.043963 0.537575 0.777144 0.048 Uiso 1 1 calc R U . . .
H20C H 0.179912 0.573556 0.812326 0.048 Uiso 1 1 calc R U . . .
C51 C 0.691(2) 0.4826(12) 0.9540(17) 0.058(4) Uani 1 1 d D . . . .
H51A H 0.658778 0.479948 0.892436 0.087 Uiso 1 1 calc R U . . .
H51B H 0.621210 0.501549 0.985934 0.087 Uiso 1 1 calc R U . . .
H51C H 0.714054 0.436709 0.975805 0.087 Uiso 1 1 calc R U . . .
C52 C 0.8158(19) 0.5304(11) 0.9666(18) 0.058(4) Uani 1 1 d D . . . .
H52A H 0.820280 0.559732 0.915113 0.069 Uiso 1 1 calc R U . . .
H52B H 0.811968 0.560264 1.017689 0.069 Uiso 1 1 calc R U . . .
C53 C 0.937(2) 0.4833(13) 0.9795(18) 0.058(4) Uani 1 1 d D . . . .
H53A H 0.915608 0.444305 1.016270 0.069 Uiso 1 1 calc R U . . .
H53B H 0.953257 0.464525 0.922599 0.069 Uiso 1 1 calc R U . . .



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 C4 2.181(16) . ?
Rh1 C2 2.182(17) . ?
Rh1 C5 2.202(16) . ?
Rh1 C1 2.205(16) . ?
Rh1 C3 2.213(18) . ?
Rh1 Se1 2.451(2) . ?
Rh1 Se5 2.453(2) . ?
Rh1 Se3 2.459(2) . ?
Rh2 C15 2.149(16) . ?
Rh2 C14 2.201(16) . ?
Rh2 C12 2.210(15) . ?
Rh2 C13 2.221(15) . ?
Rh2 C11 2.223(16) . ?
Rh2 Se5 2.440(2) . ?
Rh2 Se2 2.465(2) . ?
Rh2 Se7 2.472(2) . ?
Se1 B1 2.06(2) . ?
Se1 Se2 2.330(2) . ?
Se3 B2 2.05(2) . ?
Se3 Se4 2.342(4) . ?
Se4 B1 2.02(2) . ?
Se5 Se6 2.361(2) . ?
Se6 B2 2.07(3) . ?
Se7 B2 2.02(2) . ?
Se7 B1 2.08(3) . ?
B1 H1 1.0000 . ?
B2 H2 1.0000 . ?
C1 C5 1.42(2) . ?
C1 C6 1.45(3) . ?
C1 C2 1.48(3) . ?
C2 C3 1.43(2) . ?
C2 C7 1.51(3) . ?
C3 C4 1.45(3) . ?
C3 C8 1.46(3) . ?
C4 C5 1.40(3) . ?
C4 C9 1.51(3) . ?
C5 C10 1.46(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.41(2) . ?
C11 C15 1.44(2) . ?
C11 C16 1.48(3) . ?
C12 C13 1.46(2) . ?
C12 C17 1.46(2) . ?
C13 C14 1.45(2) . ?
C13 C18 1.48(2) . ?
C14 C15 1.41(2) . ?
C14 C19 1.50(2) . ?
C15 C20 1.50(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C51 C52 1.579(18) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.537(17) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C53 1.53(5) 3_767 ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?

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
C4 Rh1 C2 63.7(6) . . ?
C4 Rh1 C5 37.1(7) . . ?
C2 Rh1 C5 64.0(6) . . ?
C4 Rh1 C1 63.2(6) . . ?
C2 Rh1 C1 39.4(7) . . ?
C5 Rh1 C1 37.6(6) . . ?
C4 Rh1 C3 38.5(7) . . ?
C2 Rh1 C3 37.9(6) . . ?
C5 Rh1 C3 63.5(7) . . ?
C1 Rh1 C3 64.4(7) . . ?
C4 Rh1 Se1 97.3(5) . . ?
C2 Rh1 Se1 158.8(4) . . ?
C5 Rh1 Se1 95.3(5) . . ?
C1 Rh1 Se1 125.1(5) . . ?
C3 Rh1 Se1 130.2(4) . . ?
C4 Rh1 Se5 113.9(5) . . ?
C2 Rh1 Se5 103.6(5) . . ?
C5 Rh1 Se5 150.8(5) . . ?
C1 Rh1 Se5 142.3(5) . . ?
C3 Rh1 Se5 90.1(5) . . ?
Se1 Rh1 Se5 92.46(7) . . ?
C4 Rh1 Se3 151.6(5) . . ?
C2 Rh1 Se3 102.1(5) . . ?
C5 Rh1 Se3 115.1(5) . . ?
C1 Rh1 Se3 90.0(4) . . ?
C3 Rh1 Se3 138.9(4) . . ?
Se1 Rh1 Se3 90.61(8) . . ?
Se5 Rh1 Se3 92.87(7) . . ?
C15 Rh2 C14 37.7(7) . . ?
C15 Rh2 C12 64.4(6) . . ?
C14 Rh2 C12 64.2(6) . . ?
C15 Rh2 C13 64.1(6) . . ?
C14 Rh2 C13 38.3(5) . . ?
C12 Rh2 C13 38.6(6) . . ?
C15 Rh2 C11 38.4(6) . . ?
C14 Rh2 C11 62.8(6) . . ?
C12 Rh2 C11 37.2(6) . . ?
C13 Rh2 C11 62.8(6) . . ?
C15 Rh2 Se5 110.0(5) . . ?
C14 Rh2 Se5 147.5(5) . . ?
C12 Rh2 Se5 111.9(4) . . ?
C13 Rh2 Se5 150.5(4) . . ?
C11 Rh2 Se5 94.2(4) . . ?
C15 Rh2 Se2 97.2(4) . . ?
C14 Rh2 Se2 92.3(4) . . ?
C12 Rh2 Se2 156.5(4) . . ?
C13 Rh2 Se2 121.4(4) . . ?
C11 Rh2 Se2 132.8(4) . . ?
Se5 Rh2 Se2 87.50(7) . . ?
C15 Rh2 Se7 158.7(4) . . ?
C14 Rh2 Se7 124.5(5) . . ?
C12 Rh2 Se7 98.6(4) . . ?
C13 Rh2 Se7 94.6(4) . . ?
C11 Rh2 Se7 132.2(4) . . ?
Se5 Rh2 Se7 87.87(7) . . ?
Se2 Rh2 Se7 95.05(7) . . ?
B1 Se1 Se2 99.5(6) . . ?
B1 Se1 Rh1 104.9(8) . . ?
Se2 Se1 Rh1 105.69(9) . . ?
Se1 Se2 Rh2 100.88(8) . . ?
B2 Se3 Se4 94.1(8) . . ?
B2 Se3 Rh1 104.0(7) . . ?
Se4 Se3 Rh1 105.33(10) . . ?
B1 Se4 Se3 90.7(9) . . ?
Se6 Se5 Rh2 97.92(8) . . ?
Se6 Se5 Rh1 101.19(9) . . ?
Rh2 Se5 Rh1 116.98(8) . . ?
B2 Se6 Se5 90.8(7) . . ?
B2 Se7 B1 98.8(10) . . ?
B2 Se7 Rh2 107.0(8) . . ?
B1 Se7 Rh2 107.4(7) . . ?
Se4 B1 Se1 104.3(9) . . ?
Se4 B1 Se7 109.6(12) . . ?
Se1 B1 Se7 110.6(13) . . ?
Se4 B1 H1 110.7 . . ?
Se1 B1 H1 110.7 . . ?
Se7 B1 H1 110.7 . . ?
Se7 B2 Se3 110.7(12) . . ?
Se7 B2 Se6 112.7(12) . . ?
Se3 B2 Se6 101.7(10) . . ?
Se7 B2 H2 110.5 . . ?
Se3 B2 H2 110.5 . . ?
Se6 B2 H2 110.5 . . ?
C5 C1 C6 129.8(19) . . ?
C5 C1 C2 106.4(16) . . ?
C6 C1 C2 123.4(16) . . ?
C5 C1 Rh1 71.1(9) . . ?
C6 C1 Rh1 129.2(12) . . ?
C2 C1 Rh1 69.5(9) . . ?
C3 C2 C1 108.0(15) . . ?
C3 C2 C7 126.2(19) . . ?
C1 C2 C7 125.5(17) . . ?
C3 C2 Rh1 72.2(10) . . ?
C1 C2 Rh1 71.1(9) . . ?
C7 C2 Rh1 126.4(12) . . ?
C2 C3 C4 106.4(17) . . ?
C2 C3 C8 124.1(17) . . ?
C4 C3 C8 129.1(17) . . ?
C2 C3 Rh1 69.9(10) . . ?
C4 C3 Rh1 69.6(10) . . ?
C8 C3 Rh1 130.0(12) . . ?
C5 C4 C3 109.7(15) . . ?
C5 C4 C9 128.6(18) . . ?
C3 C4 C9 121.5(19) . . ?
C5 C4 Rh1 72.3(9) . . ?
C3 C4 Rh1 72.0(9) . . ?
C9 C4 Rh1 126.3(12) . . ?
C4 C5 C1 109.4(17) . . ?
C4 C5 C10 125.6(17) . . ?
C1 C5 C10 125.0(18) . . ?
C4 C5 Rh1 70.6(9) . . ?
C1 C5 Rh1 71.3(9) . . ?
C10 C5 Rh1 126.1(12) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
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 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C15 109.2(15) . . ?
C12 C11 C16 125.0(15) . . ?
C15 C11 C16 125.8(15) . . ?
C12 C11 Rh2 70.9(9) . . ?
C15 C11 Rh2 68.0(9) . . ?
C16 C11 Rh2 125.9(11) . . ?
C11 C12 C13 107.0(14) . . ?
C11 C12 C17 129.0(17) . . ?
C13 C12 C17 123.6(15) . . ?
C11 C12 Rh2 71.9(9) . . ?
C13 C12 Rh2 71.1(8) . . ?
C17 C12 Rh2 127.8(12) . . ?
C14 C13 C12 107.0(14) . . ?
C14 C13 C18 128.8(15) . . ?
C12 C13 C18 124.1(14) . . ?
C14 C13 Rh2 70.1(8) . . ?
C12 C13 Rh2 70.3(8) . . ?
C18 C13 Rh2 127.9(12) . . ?
C15 C14 C13 108.4(14) . . ?
C15 C14 C19 126.5(15) . . ?
C13 C14 C19 125.0(16) . . ?
C15 C14 Rh2 69.1(9) . . ?
C13 C14 Rh2 71.6(9) . . ?
C19 C14 Rh2 127.9(11) . . ?
C14 C15 C11 108.1(14) . . ?
C14 C15 C20 123.4(15) . . ?
C11 C15 C20 127.8(16) . . ?
C14 C15 Rh2 73.1(9) . . ?
C11 C15 Rh2 73.6(9) . . ?
C20 C15 Rh2 127.0(11) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C52 C51 H51A 109.4 . . ?
C52 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C52 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 C51 106.9(19) . . ?
C53 C52 H52A 110.3 . . ?
C51 C52 H52A 110.4 . . ?
C53 C52 H52B 110.3 . . ?
C51 C52 H52B 110.3 . . ?
H52A C52 H52B 108.6 . . ?
C53 C53 C52 116(2) 3_767 . ?
C53 C53 H53A 108.4 3_767 . ?
C52 C53 H53A 108.4 . . ?
C53 C53 H53B 108.4 3_767 . ?
C52 C53 H53B 108.4 . . ?
H53A C53 H53B 107.5 . . ?

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 1.3(17) . . . . ?
C6 C1 C2 C3 -172.7(16) . . . . ?
Rh1 C1 C2 C3 63.2(11) . . . . ?
C5 C1 C2 C7 176.3(15) . . . . ?
C6 C1 C2 C7 2(3) . . . . ?
Rh1 C1 C2 C7 -121.8(16) . . . . ?
C5 C1 C2 Rh1 -61.9(11) . . . . ?
C6 C1 C2 Rh1 124.1(16) . . . . ?
C1 C2 C3 C4 -2.2(17) . . . . ?
C7 C2 C3 C4 -177.2(16) . . . . ?
Rh1 C2 C3 C4 60.3(11) . . . . ?
C1 C2 C3 C8 172.1(15) . . . . ?
C7 C2 C3 C8 -3(3) . . . . ?
Rh1 C2 C3 C8 -125.4(16) . . . . ?
C1 C2 C3 Rh1 -62.5(11) . . . . ?
C7 C2 C3 Rh1 122.5(17) . . . . ?
C2 C3 C4 C5 2.3(18) . . . . ?
C8 C3 C4 C5 -171.6(17) . . . . ?
Rh1 C3 C4 C5 62.8(11) . . . . ?
C2 C3 C4 C9 177.5(15) . . . . ?
C8 C3 C4 C9 4(3) . . . . ?
Rh1 C3 C4 C9 -122.0(15) . . . . ?
C2 C3 C4 Rh1 -60.5(11) . . . . ?
C8 C3 C4 Rh1 125.6(18) . . . . ?
C3 C4 C5 C1 -1.6(18) . . . . ?
C9 C4 C5 C1 -176.3(16) . . . . ?
Rh1 C4 C5 C1 61.1(11) . . . . ?
C3 C4 C5 C10 176.3(16) . . . . ?
C9 C4 C5 C10 2(3) . . . . ?
Rh1 C4 C5 C10 -121.0(17) . . . . ?
C3 C4 C5 Rh1 -62.6(11) . . . . ?
C9 C4 C5 Rh1 122.6(18) . . . . ?
C6 C1 C5 C4 173.7(17) . . . . ?
C2 C1 C5 C4 0.2(17) . . . . ?
Rh1 C1 C5 C4 -60.6(11) . . . . ?
C6 C1 C5 C10 -4(3) . . . . ?
C2 C1 C5 C10 -177.7(16) . . . . ?
Rh1 C1 C5 C10 121.5(17) . . . . ?
C6 C1 C5 Rh1 -125.7(19) . . . . ?
C2 C1 C5 Rh1 60.8(10) . . . . ?
C15 C11 C12 C13 5.5(17) . . . . ?
C16 C11 C12 C13 -176.2(15) . . . . ?
Rh2 C11 C12 C13 62.9(10) . . . . ?
C15 C11 C12 C17 178.3(16) . . . . ?
C16 C11 C12 C17 -3(3) . . . . ?
Rh2 C11 C12 C17 -124.4(18) . . . . ?
C15 C11 C12 Rh2 -57.3(11) . . . . ?
C16 C11 C12 Rh2 121.0(16) . . . . ?
C11 C12 C13 C14 -2.6(17) . . . . ?
C17 C12 C13 C14 -175.8(15) . . . . ?
Rh2 C12 C13 C14 60.8(10) . . . . ?
C11 C12 C13 C18 173.5(15) . . . . ?
C17 C12 C13 C18 0(2) . . . . ?
Rh2 C12 C13 C18 -123.1(16) . . . . ?
C11 C12 C13 Rh2 -63.4(10) . . . . ?
C17 C12 C13 Rh2 123.4(16) . . . . ?
C12 C13 C14 C15 -1.3(17) . . . . ?
C18 C13 C14 C15 -177.2(16) . . . . ?
Rh2 C13 C14 C15 59.6(11) . . . . ?
C12 C13 C14 C19 175.2(15) . . . . ?
C18 C13 C14 C19 -1(3) . . . . ?
Rh2 C13 C14 C19 -123.9(16) . . . . ?
C12 C13 C14 Rh2 -60.9(10) . . . . ?
C18 C13 C14 Rh2 123.2(17) . . . . ?
C13 C14 C15 C11 4.7(17) . . . . ?
C19 C14 C15 C11 -171.8(15) . . . . ?
Rh2 C14 C15 C11 65.8(11) . . . . ?
C13 C14 C15 C20 175.2(15) . . . . ?
C19 C14 C15 C20 -1(3) . . . . ?
Rh2 C14 C15 C20 -123.6(15) . . . . ?
C13 C14 C15 Rh2 -61.1(11) . . . . ?
C19 C14 C15 Rh2 122.4(16) . . . . ?
C12 C11 C15 C14 -6.5(18) . . . . ?
C16 C11 C15 C14 175.3(15) . . . . ?
Rh2 C11 C15 C14 -65.5(11) . . . . ?
C12 C11 C15 C20 -176.5(15) . . . . ?
C16 C11 C15 C20 5(3) . . . . ?
Rh2 C11 C15 C20 124.5(17) . . . . ?
C12 C11 C15 Rh2 59.1(11) . . . . ?
C16 C11 C15 Rh2 -119.2(16) . . . . ?
C51 C52 C53 C53 -162(3) . . . 3_767 ?

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR SGGB14                                                 #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################
####################################################################### 
# 
# 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_sqz-nodis
_database_code_depnum_ccdc_archive 'CCDC 1946148'
loop_
_audit_author_name
_audit_author_address
'Thierry Roisnel'
;University of Rennes 
France
;
_audit_update_record             
;
2019-08-08 deposited with the CCDC.	2019-11-27 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         '(C20 H32 B2 Ir2 S7) + 0.5(C H2 Cl2)'
_chemical_formula_sum            'C20.50 H33 B2 Cl Ir2 S7'
_chemical_formula_weight         945.36

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'
S S 0.1246 0.1234 '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'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           81
_space_group_name_H-M_alt        'P -4'
_space_group_name_Hall           'P -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.
;

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

_cell_length_a                   18.7466(13)
_cell_length_b                   18.7466(13)
_cell_length_c                   8.3390(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2930.6(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5564
_cell_measurement_theta_min      2.8
_cell_measurement_theta_max      25.2

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.143
_exptl_crystal_F_000             1796
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    9.673
_shelx_estimated_absorpt_T_min   0.110
_shelx_estimated_absorpt_T_max   0.290
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.16
_exptl_absorpt_correction_T_max  0.42
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec microfocus sealed tube'
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11644
_diffrn_reflns_av_unetI/netI     0.0742
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.173
_diffrn_reflns_theta_max         27.477
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             6367
_reflns_number_gt                5211
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.844
_reflns_Friedel_fraction_max     0.970
_reflns_Friedel_fraction_full    0.983

_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       'APEX3(Bruker, 2016)'
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2017/1 (Sheldrick, 2017)'
_refine_special_details          
;
 Refined as a 2-component inversion 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)+(0.0319P)²+60.6222P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Twinning involves inversion, so Flack parameter cannot be determined
;
_refine_ls_abs_structure_Flack   ?
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6367
_refine_ls_number_parameters     309
_refine_ls_number_restraints     591
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0579
_refine_ls_wR_factor_ref         0.1450
_refine_ls_wR_factor_gt          0.1344
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.002
_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
C1 C 0.1803(14) 0.9830(11) 0.751(2) 0.044(7) Uani 1 1 d D U . . .
C2 C 0.1507(10) 0.9440(10) 0.622(4) 0.046(8) Uani 1 1 d D U . . .
C3 C 0.2009(16) 0.9440(11) 0.497(3) 0.049(7) Uani 1 1 d D U . . .
C4 C 0.2615(12) 0.9827(13) 0.548(3) 0.048(7) Uani 1 1 d D U . . .
C5 C 0.2476(13) 1.0065(10) 0.706(3) 0.051(7) Uani 1 1 d D U . . .
C6 C 0.1536(14) 1.0021(14) 0.916(3) 0.045(8) Uani 1 1 d D U . . .
H6A H 0.143137 0.958390 0.976060 0.068 Uiso 1 1 calc R U . . .
H6B H 0.110044 1.030773 0.906658 0.068 Uiso 1 1 calc R U . . .
H6C H 0.190170 1.029617 0.972813 0.068 Uiso 1 1 calc R U . . .
C7 C 0.0756(12) 0.9122(15) 0.643(3) 0.051(9) Uani 1 1 d D U . . .
H7A H 0.039817 0.946943 0.607744 0.077 Uiso 1 1 calc R U . . .
H7B H 0.067758 0.900968 0.756746 0.077 Uiso 1 1 calc R U . . .
H7C H 0.071282 0.868598 0.579345 0.077 Uiso 1 1 calc R U . . .
C8 C 0.1795(16) 0.9040(14) 0.341(3) 0.050(9) Uani 1 1 d D U . . .
H8A H 0.222316 0.884724 0.289783 0.076 Uiso 1 1 calc R U . . .
H8B H 0.155592 0.937093 0.268108 0.076 Uiso 1 1 calc R U . . .
H8C H 0.147007 0.864777 0.368247 0.076 Uiso 1 1 calc R U . . .
C9 C 0.3219(15) 0.9884(17) 0.426(3) 0.085(13) Uani 1 1 d D U . . .
H9A H 0.323432 0.944963 0.361045 0.128 Uiso 1 1 calc R U . . .
H9B H 0.367392 0.994254 0.482638 0.128 Uiso 1 1 calc R U . . .
H9C H 0.313647 1.029745 0.356680 0.128 Uiso 1 1 calc R U . . .
C10 C 0.3059(14) 1.0492(15) 0.782(4) 0.067(10) Uani 1 1 d D U . . .
H10A H 0.345866 1.053799 0.707107 0.101 Uiso 1 1 calc R U . . .
H10B H 0.287887 1.096685 0.809798 0.101 Uiso 1 1 calc R U . . .
H10C H 0.322208 1.024981 0.879744 0.101 Uiso 1 1 calc R U . . .
C11 C 0.4344(10) 0.6858(12) 0.502(2) 0.029(6) Uani 1 1 d D U . . .
C12 C 0.4441(10) 0.6514(10) 0.650(3) 0.032(6) Uani 1 1 d D U . . .
C13 C 0.4850(10) 0.6974(13) 0.751(2) 0.029(6) Uani 1 1 d D U . . .
C14 C 0.5000(10) 0.7596(11) 0.662(3) 0.040(6) Uani 1 1 d D U . . .
C15 C 0.4682(11) 0.7522(12) 0.507(2) 0.029(5) Uani 1 1 d D U . . .
C16 C 0.3927(16) 0.6535(18) 0.359(3) 0.080(14) Uani 1 1 d D U . . .
H16A H 0.413486 0.607258 0.330204 0.120 Uiso 1 1 calc R U . . .
H16B H 0.395554 0.685818 0.266845 0.120 Uiso 1 1 calc R U . . .
H16C H 0.342638 0.646925 0.389455 0.120 Uiso 1 1 calc R U . . .
C17 C 0.4160(18) 0.5768(13) 0.701(4) 0.087(15) Uani 1 1 d D U . . .
H17A H 0.430762 0.566647 0.811076 0.130 Uiso 1 1 calc R U . . .
H17B H 0.363786 0.576269 0.694067 0.130 Uiso 1 1 calc R U . . .
H17C H 0.435640 0.540498 0.628722 0.130 Uiso 1 1 calc R U . . .
C18 C 0.5086(17) 0.6822(18) 0.924(3) 0.089(14) Uani 1 1 d D U . . .
H18A H 0.557172 0.662851 0.923477 0.134 Uiso 1 1 calc R U . . .
H18B H 0.476084 0.647520 0.972583 0.134 Uiso 1 1 calc R U . . .
H18C H 0.507661 0.726610 0.985891 0.134 Uiso 1 1 calc R U . . .
C19 C 0.5427(16) 0.8242(15) 0.720(4) 0.096(15) Uani 1 1 d D U . . .
H19A H 0.544993 0.859925 0.634810 0.144 Uiso 1 1 calc R U . . .
H19B H 0.519289 0.844825 0.814637 0.144 Uiso 1 1 calc R U . . .
H19C H 0.591070 0.809048 0.748905 0.144 Uiso 1 1 calc R U . . .
C20 C 0.4709(18) 0.8064(17) 0.370(3) 0.095(15) Uani 1 1 d D U . . .
H20A H 0.497823 0.848456 0.404925 0.143 Uiso 1 1 calc R U . . .
H20B H 0.494382 0.784880 0.277088 0.143 Uiso 1 1 calc R U . . .
H20C H 0.422275 0.820551 0.341290 0.143 Uiso 1 1 calc R U . . .
C21 C 0.500000 1.000000 0.011(7) 0.095(18) Uani 1 2 d S TU P . .
H21A H 0.531925 1.028035 -0.059437 0.114 Uiso 0.5 1 calc R U P . .
H21B H 0.468073 0.971963 -0.059429 0.114 Uiso 0.5 1 calc R U P . .
Cl1 Cl 0.5515(15) 0.9413(13) 0.1164(19) 0.127(5) Uani 1 1 d . U . . .
Ir1 Ir 0.24934(13) 0.88606(10) 0.6961(3) 0.0340(5) Uani 1 1 d D . . . .
Ir2 Ir 0.38708(11) 0.74977(12) 0.6958(3) 0.0341(5) Uani 1 1 d D . . . .
S1 S 0.2866(6) 0.7901(7) 0.5492(8) 0.0532(19) Uani 1 1 d D U . A 1
S2 S 0.3619(6) 0.8657(7) 0.8073(11) 0.061(2) Uani 1 1 d D U . A 1
S3 S 0.1973(9) 0.8113(9) 0.875(2) 0.077(4) Uani 1 1 d D U . A 1
S4 S 0.1995(7) 0.7271(8) 0.5575(19) 0.100(4) Uani 1 1 d D U . A 1
S5 S 0.3462(12) 0.8472(12) 1.0482(13) 0.091(3) Uani 1 1 d D U . A 1
S6 S 0.3201(7) 0.7025(8) 0.9100(17) 0.053(3) Uani 1 1 d D U . A 1
S7 S 0.2391(11) 0.6492(9) 0.874(2) 0.122(5) Uani 1 1 d D U . A 1
B1 B 0.2724(18) 0.7809(19) 1.023(4) 0.072(6) Uani 1 1 d D U . A 1
B2 B 0.185(3) 0.7188(18) 0.769(4) 0.081(6) Uani 1 1 d D U . A 1
H1 H 0.2474(17) 0.7599(17) 1.140(5) 0.079(17) Uiso 1 1 d D U . B 1
H2 H 0.126(3) 0.7068(18) 0.797(4) 0.083(17) Uiso 1 1 d D U . C 1


_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
C1 C5 1.39(2) . ?
C1 C2 1.42(2) . ?
C1 C6 1.51(2) . ?
C1 Ir1 2.277(18) . ?
C2 C3 1.40(2) . ?
C2 C7 1.54(2) . ?
C2 Ir1 2.232(18) . ?
C3 C4 1.41(2) . ?
C3 C8 1.55(2) . ?
C3 Ir1 2.183(18) . ?
C4 C5 1.41(2) . ?
C4 C9 1.53(2) . ?
C4 Ir1 2.20(2) . ?
C5 C10 1.50(2) . ?
C5 Ir1 2.260(19) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C15 1.40(2) . ?
C11 C12 1.41(2) . ?
C11 C16 1.55(2) . ?
C11 Ir2 2.202(17) . ?
C12 C13 1.43(2) . ?
C12 C17 1.55(2) . ?
C12 Ir2 2.164(18) . ?
C13 C14 1.41(2) . ?
C13 C18 1.54(2) . ?
C13 Ir2 2.131(18) . ?
C14 C15 1.43(2) . ?
C14 C19 1.53(2) . ?
C14 Ir2 2.143(19) . ?
C15 C20 1.53(2) . ?
C15 Ir2 2.189(18) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 Cl1 1.71(3) 3_675 ?
C21 Cl1 1.71(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
Ir1 S3 2.269(11) . ?
Ir1 S1 2.286(13) . ?
Ir1 S2 2.337(11) . ?
Ir2 S6 2.356(14) . ?
Ir2 S1 2.369(13) . ?
Ir2 S2 2.410(14) . ?
S1 S4 2.018(16) . ?
S2 S5 2.060(15) . ?
S3 B1 1.96(3) . ?
S3 B2 1.96(3) . ?
S4 B2 1.79(3) . ?
S5 B1 1.87(3) . ?
S6 S7 1.84(2) . ?
S6 B1 1.96(3) . ?
S7 B2 1.87(3) . ?
B1 H1 1.15(3) . ?
B2 H2 1.15(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
C5 C1 C2 108.4(11) . . ?
C5 C1 C6 118(2) . . ?
C2 C1 C6 133(2) . . ?
C5 C1 Ir1 71.5(8) . . ?
C2 C1 Ir1 70.0(7) . . ?
C6 C1 Ir1 124.1(7) . . ?
C3 C2 C1 107.6(11) . . ?
C3 C2 C7 135(2) . . ?
C1 C2 C7 118(2) . . ?
C3 C2 Ir1 69.6(7) . . ?
C1 C2 Ir1 73.4(7) . . ?
C7 C2 Ir1 122.5(7) . . ?
C2 C3 C4 108.3(11) . . ?
C2 C3 C8 116(2) . . ?
C4 C3 C8 135(3) . . ?
C2 C3 Ir1 73.4(7) . . ?
C4 C3 Ir1 72.0(8) . . ?
C8 C3 Ir1 120.2(7) . . ?
C5 C4 C3 107.2(11) . . ?
C5 C4 C9 137(3) . . ?
C3 C4 C9 115(3) . . ?
C5 C4 Ir1 73.8(8) . . ?
C3 C4 Ir1 70.4(8) . . ?
C9 C4 Ir1 120.5(8) . . ?
C1 C5 C4 108.5(11) . . ?
C1 C5 C10 136(3) . . ?
C4 C5 C10 115(3) . . ?
C1 C5 Ir1 72.8(8) . . ?
C4 C5 Ir1 69.4(8) . . ?
C10 C5 Ir1 122.6(8) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
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 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C15 C11 C12 108.7(11) . . ?
C15 C11 C16 127(2) . . ?
C12 C11 C16 124(2) . . ?
C15 C11 Ir2 71.0(8) . . ?
C12 C11 Ir2 69.7(7) . . ?
C16 C11 Ir2 125.1(7) . . ?
C11 C12 C13 108.0(11) . . ?
C11 C12 C17 127(2) . . ?
C13 C12 C17 125(2) . . ?
C11 C12 Ir2 72.6(7) . . ?
C13 C12 Ir2 69.4(7) . . ?
C17 C12 Ir2 123.6(7) . . ?
C14 C13 C12 107.5(10) . . ?
C14 C13 C18 126(2) . . ?
C12 C13 C18 126(2) . . ?
C14 C13 Ir2 71.2(8) . . ?
C12 C13 Ir2 71.9(7) . . ?
C18 C13 Ir2 122.4(7) . . ?
C13 C14 C15 108.1(11) . . ?
C13 C14 C19 126(2) . . ?
C15 C14 C19 126(2) . . ?
C13 C14 Ir2 70.3(8) . . ?
C15 C14 Ir2 72.5(8) . . ?
C19 C14 Ir2 122.9(8) . . ?
C11 C15 C14 107.7(11) . . ?
C11 C15 C20 126(2) . . ?
C14 C15 C20 127(2) . . ?
C11 C15 Ir2 71.9(8) . . ?
C14 C15 Ir2 69.0(8) . . ?
C20 C15 Ir2 125.0(8) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Cl1 C21 Cl1 118(4) 3_675 . ?
Cl1 C21 H21A 107.8 3_675 . ?
Cl1 C21 H21A 107.8 . . ?
Cl1 C21 H21B 107.8 3_675 . ?
Cl1 C21 H21B 107.8 . . ?
H21A C21 H21B 107.1 . . ?
C3 Ir1 C4 37.6(6) . . ?
C3 Ir1 C2 37.0(6) . . ?
C4 Ir1 C2 62.0(6) . . ?
C3 Ir1 C5 61.6(6) . . ?
C4 Ir1 C5 36.9(6) . . ?
C2 Ir1 C5 60.8(6) . . ?
C3 Ir1 S3 129.1(10) . . ?
C4 Ir1 S3 157.1(7) . . ?
C2 Ir1 S3 97.4(7) . . ?
C5 Ir1 S3 126.0(9) . . ?
C3 Ir1 C1 61.2(6) . . ?
C4 Ir1 C1 61.0(6) . . ?
C2 Ir1 C1 36.6(6) . . ?
C5 Ir1 C1 35.6(6) . . ?
S3 Ir1 C1 96.7(7) . . ?
C3 Ir1 S1 96.4(6) . . ?
C4 Ir1 S1 108.4(7) . . ?
C2 Ir1 S1 119.1(8) . . ?
C5 Ir1 S1 144.1(8) . . ?
S3 Ir1 S1 89.9(5) . . ?
C1 Ir1 S1 155.4(7) . . ?
C3 Ir1 S2 139.4(9) . . ?
C4 Ir1 S2 105.2(7) . . ?
C2 Ir1 S2 159.7(7) . . ?
C5 Ir1 S2 99.3(6) . . ?
S3 Ir1 S2 91.5(5) . . ?
C1 Ir1 S2 124.4(8) . . ?
S1 Ir1 S2 78.9(4) . . ?
C13 Ir2 C14 38.5(6) . . ?
C13 Ir2 C12 38.8(6) . . ?
C14 Ir2 C12 64.1(6) . . ?
C13 Ir2 C15 64.3(6) . . ?
C14 Ir2 C15 38.6(6) . . ?
C12 Ir2 C15 63.2(6) . . ?
C13 Ir2 C11 63.9(6) . . ?
C14 Ir2 C11 63.4(6) . . ?
C12 Ir2 C11 37.7(6) . . ?
C15 Ir2 C11 37.1(6) . . ?
C13 Ir2 S6 97.1(7) . . ?
C14 Ir2 S6 131.2(8) . . ?
C12 Ir2 S6 94.3(6) . . ?
C15 Ir2 S6 157.4(6) . . ?
C11 Ir2 S6 124.6(7) . . ?
C13 Ir2 S1 160.5(6) . . ?
C14 Ir2 S1 133.6(8) . . ?
C12 Ir2 S1 125.0(7) . . ?
C15 Ir2 S1 100.0(6) . . ?
C11 Ir2 S1 96.6(6) . . ?
S6 Ir2 S1 95.0(4) . . ?
C13 Ir2 S2 120.1(7) . . ?
C14 Ir2 S2 99.6(6) . . ?
C12 Ir2 S2 158.8(7) . . ?
C15 Ir2 S2 113.3(6) . . ?
C11 Ir2 S2 148.6(7) . . ?
S6 Ir2 S2 86.7(4) . . ?
S1 Ir2 S2 75.9(4) . . ?
S4 S1 Ir1 101.2(6) . . ?
S4 S1 Ir2 116.1(7) . . ?
Ir1 S1 Ir2 102.6(3) . . ?
S5 S2 Ir1 106.6(9) . . ?
S5 S2 Ir2 104.6(9) . . ?
Ir1 S2 Ir2 99.9(3) . . ?
B1 S3 B2 96.4(16) . . ?
B1 S3 Ir1 106.6(12) . . ?
B2 S3 Ir1 107.4(14) . . ?
B2 S4 S1 101.8(17) . . ?
B1 S5 S2 96.3(11) . . ?
S7 S6 B1 96.3(12) . . ?
S7 S6 Ir2 121.2(9) . . ?
B1 S6 Ir2 109.1(11) . . ?
S6 S7 B2 98.2(17) . . ?
S5 B1 S3 114.1(19) . . ?
S5 B1 S6 102.4(19) . . ?
S3 B1 S6 104.0(15) . . ?
S5 B1 H1 116(2) . . ?
S3 B1 H1 110(2) . . ?
S6 B1 H1 110(3) . . ?
S4 B2 S7 116(2) . . ?
S4 B2 S3 111(2) . . ?
S7 B2 S3 110(2) . . ?
S4 B2 H2 111(3) . . ?
S7 B2 H2 107(3) . . ?
S3 B2 H2 101(3) . . ?

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 0.0(3) . . . . ?
C6 C1 C2 C3 179.9(4) . . . . ?
Ir1 C1 C2 C3 -61.6(7) . . . . ?
C5 C1 C2 C7 -180.0(4) . . . . ?
C6 C1 C2 C7 -0.1(5) . . . . ?
Ir1 C1 C2 C7 118.4(7) . . . . ?
C5 C1 C2 Ir1 61.6(7) . . . . ?
C6 C1 C2 Ir1 -118.5(7) . . . . ?
C1 C2 C3 C4 0.1(3) . . . . ?
C7 C2 C3 C4 -179.9(5) . . . . ?
Ir1 C2 C3 C4 -64.0(7) . . . . ?
C1 C2 C3 C8 -179.9(3) . . . . ?
C7 C2 C3 C8 0.0(5) . . . . ?
Ir1 C2 C3 C8 116.0(7) . . . . ?
C1 C2 C3 Ir1 64.1(7) . . . . ?
C7 C2 C3 Ir1 -115.9(8) . . . . ?
C2 C3 C4 C5 -0.2(6) . . . . ?
C8 C3 C4 C5 179.9(5) . . . . ?
Ir1 C3 C4 C5 -65.1(8) . . . . ?
C2 C3 C4 C9 -179.8(5) . . . . ?
C8 C3 C4 C9 0.3(9) . . . . ?
Ir1 C3 C4 C9 115.3(9) . . . . ?
C2 C3 C4 Ir1 64.9(7) . . . . ?
C8 C3 C4 Ir1 -115.0(8) . . . . ?
C2 C1 C5 C4 -0.1(6) . . . . ?
C6 C1 C5 C4 180.0(5) . . . . ?
Ir1 C1 C5 C4 60.5(8) . . . . ?
C2 C1 C5 C10 179.9(7) . . . . ?
C6 C1 C5 C10 0.0(10) . . . . ?
Ir1 C1 C5 C10 -119.5(10) . . . . ?
C2 C1 C5 Ir1 -60.6(6) . . . . ?
C6 C1 C5 Ir1 119.5(7) . . . . ?
C3 C4 C5 C1 0.2(7) . . . . ?
C9 C4 C5 C1 179.6(7) . . . . ?
Ir1 C4 C5 C1 -62.7(7) . . . . ?
C3 C4 C5 C10 -179.9(5) . . . . ?
C9 C4 C5 C10 -0.4(13) . . . . ?
Ir1 C4 C5 C10 117.3(9) . . . . ?
C3 C4 C5 Ir1 62.9(7) . . . . ?
C9 C4 C5 Ir1 -117.7(11) . . . . ?
C15 C11 C12 C13 -0.2(3) . . . . ?
C16 C11 C12 C13 180.0(3) . . . . ?
Ir2 C11 C12 C13 -60.7(6) . . . . ?
C15 C11 C12 C17 179.8(5) . . . . ?
C16 C11 C12 C17 0.0(5) . . . . ?
Ir2 C11 C12 C17 119.3(7) . . . . ?
C15 C11 C12 Ir2 60.5(7) . . . . ?
C16 C11 C12 Ir2 -119.4(7) . . . . ?
C11 C12 C13 C14 0.0(3) . . . . ?
C17 C12 C13 C14 -179.9(4) . . . . ?
Ir2 C12 C13 C14 -62.7(7) . . . . ?
C11 C12 C13 C18 -180.0(3) . . . . ?
C17 C12 C13 C18 0.0(5) . . . . ?
Ir2 C12 C13 C18 117.3(7) . . . . ?
C11 C12 C13 Ir2 62.7(7) . . . . ?
C17 C12 C13 Ir2 -117.3(7) . . . . ?
C12 C13 C14 C15 0.1(6) . . . . ?
C18 C13 C14 C15 -179.9(5) . . . . ?
Ir2 C13 C14 C15 -63.1(8) . . . . ?
C12 C13 C14 C19 -179.9(6) . . . . ?
C18 C13 C14 C19 0.1(9) . . . . ?
Ir2 C13 C14 C19 117.0(9) . . . . ?
C12 C13 C14 Ir2 63.1(7) . . . . ?
C18 C13 C14 Ir2 -116.8(7) . . . . ?
C12 C11 C15 C14 0.2(6) . . . . ?
C16 C11 C15 C14 -179.9(5) . . . . ?
Ir2 C11 C15 C14 59.9(8) . . . . ?
C12 C11 C15 C20 179.7(6) . . . . ?
C16 C11 C15 C20 -0.4(9) . . . . ?
Ir2 C11 C15 C20 -120.6(9) . . . . ?
C12 C11 C15 Ir2 -59.7(6) . . . . ?
C16 C11 C15 Ir2 120.1(7) . . . . ?
C13 C14 C15 C11 -0.2(7) . . . . ?
C19 C14 C15 C11 179.8(6) . . . . ?
Ir2 C14 C15 C11 -61.8(7) . . . . ?
C13 C14 C15 C20 -179.7(6) . . . . ?
C19 C14 C15 C20 0.3(12) . . . . ?
Ir2 C14 C15 C20 118.7(10) . . . . ?
C13 C14 C15 Ir2 61.7(7) . . . . ?
C19 C14 C15 Ir2 -118.4(10) . . . . ?
B1 S6 S7 B2 55.2(17) . . . . ?
Ir2 S6 S7 B2 -61.6(16) . . . . ?
S2 S5 B1 S3 -48(2) . . . . ?
S2 S5 B1 S6 63.5(17) . . . . ?
S1 S4 B2 S7 -83(3) . . . . ?
S1 S4 B2 S3 43(2) . . . . ?
S6 S7 B2 S4 86(3) . . . . ?
S6 S7 B2 S3 -41(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C21 H21B S2^a 0.99 3.03 3.99(3) 164.8 1_554 yes
C21 H21A S2^a 0.99 3.03 3.99(3) 164.8 3_674 yes
C21 H21B S2^a 0.99 3.03 3.99(3) 164.8 1_554 yes
C21 H21A S2^a 0.99 3.03 3.99(3) 164.8 3_674 yes

_refine_diff_density_max         2.295
_refine_diff_density_min         -2.226
_refine_diff_density_rms         0.252

# start Validation Reply Form
_vrf_PLAT241_sqz-nodis           
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of         S7 Check 
RESPONSE: There is a mild disorder for the molecule which could not be
modeled and resolved.
;
_vrf_PLAT342_sqz-nodis           
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............      0.033 Ang.  
RESPONSE:There is a mild disorder for the molecule which could not be
modeled and resolved.This could have affected the precision of the bond.
;
# end Validation Reply Form

