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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
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data_hb_1008_3_scale
_database_code_depnum_ccdc_archive 'CCDC 1867971'
_audit_update_record             
;
2019-01-07 deposited with the CCDC.
2019-01-11 downloaded from the CCDC.
;
_audit_creation_date             2019-01-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6

# start Validation Reply Form
_vrf_PLAT602_hb_1008_3_scale     
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure ! Info 
RESPONSE: No residual electron density was present in the structure, 
and attempts to change to a space group of higher symmetry failed.
;
_vrf_PLAT973_hb_1008_3_scale     
;
PROBLEM: Check Calcd Positive Resid. Density on       Rh1       2.11 eA-3  
RESPONSE: This corresponds to anomalous scattering from the Cu radiation 
on the rhodium centre, and not as a result of twinning 
or misidentified metal atoms.
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H44 Cl2 P4 Rh2, 1.27(C H2 Cl2)'
_chemical_formula_sum            'C52.24 H46.48 Cl4.48 P4 Rh2'
_chemical_formula_weight         1162.77
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           76
_space_group_name_H-M_alt        'P 41'
_space_group_name_Hall           'P 4w'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x, z+1/4'
'y, -x, z+3/4'

_cell_length_a                   21.2680(4)
_cell_length_b                   21.2680(4)
_cell_length_c                   14.3108(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6473.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20494
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      27.4270
_cell_measurement_theta_min      3.5610
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.821
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2344
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
30 3 0 0.0810
-30 -3 0 0.0810
0 -5 20 0.3291
0 5 -20 0.3291
7 29 0 0.0732
-7 -29 0 0.0732
-14 26 -1 0.0680

_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.207
_exptl_crystal_size_min          0.146
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
30.0001 3.0003 0.0005 0.5335 0.8524 0.0141
-30.0001 -3.0003 -0.0005 -0.5335 -0.8524 -0.0141
0.0002 -5.0017 20.0000 0.0063 -0.0068 -1.0048
-0.0002 5.0017 -20.0000 -0.0063 0.0068 1.0048
6.9998 29.0038 -0.0013 0.9568 -0.2147 0.1676
-6.9998 -29.0038 0.0013 -0.9568 0.2147 -0.1676
-14.0003 26.0035 -1.0016 0.5492 -0.7942 0.2013

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            80627
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.364
_diffrn_reflns_theta_min         3.347
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3744
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  30.00   1.00   20.00    --  -11.22 -99.00-180.00   50
  2  ω    -20.00  30.00   1.00   20.00    --  -11.22 -99.00   0.00   50
  3  ω   -100.00 -35.00   1.00   20.00    --  -11.22-178.00-180.00   65
  4  ω   -100.00 -35.00   1.00   20.00    --  -11.22-178.00  30.00   65
  5  ω    -14.00  29.00   1.00   20.00    --  -11.22 -99.00 120.00   43
  6  ω    -27.00  61.00   1.00   20.00    --   11.46  19.00  60.00   88
  7  ω    -27.00  84.00   1.00   20.00    --   11.46   0.00 150.00  111
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0148418000
_diffrn_orient_matrix_UB_12      0.0294072000
_diffrn_orient_matrix_UB_13      0.0076706000
_diffrn_orient_matrix_UB_21      0.0298760000
_diffrn_orient_matrix_UB_22      -0.0146118000
_diffrn_orient_matrix_UB_23      -0.0039951000
_diffrn_orient_matrix_UB_31      -0.0001100000
_diffrn_orient_matrix_UB_32      0.0058027000
_diffrn_orient_matrix_UB_33      -0.0487904000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.914
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                10739
_reflns_number_total             13162
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.276
_refine_diff_density_min         -0.691
_refine_diff_density_rms         0.136
_refine_ls_abs_structure_details 
;
 Flack x determined using 4519 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.018(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         13162
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0594
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1024P)²+14.7233P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1562
_refine_ls_wR_factor_ref         0.1815
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Cl13 \\sim Cl14 \\sim C102: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.04
Uanis(C55) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C56) \\sim Ueq: with sigma of
0.1 and sigma for terminal atoms of 0.2
3. Others
 Sof(Cl13)=Sof(Cl14)=Sof(C102)=Sof(H10C)=Sof(H10D)=FVAR(1)
 Fixed Sof: Cl11(0.65759) Cl12(0.65759) C101(0.65759) H10A(0.65759)
 H10B(0.65759)
4.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C101(H10A,H10B), C102(H10C,H10D)
4.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C22(H22), C23(H23),
 C24(H24), C25(H25), C26(H26), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36),
  C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C52(H52), C53(H53),
 C54(H54), C55(H55), C56(H56), C62(H62), C63(H63), C64(H64), C65(H65), C66(H66),
  C72(H72), C73(H73), C74(H74), C75(H75), C76(H76), C82(H82), C83(H83),
 C84(H84), C85(H85), C86(H86)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.56338(4) 0.10687(3) 0.37588(5) 0.0307(2) Uani 1 1 d . . . . .
Rh2 Rh 0.47564(4) 0.22048(3) 0.26375(5) 0.0299(2) Uani 1 1 d . . . . .
Cl1 Cl 0.58799(17) 0.03072(13) 0.49594(19) 0.0493(7) Uani 1 1 d . . . . .
Cl2 Cl 0.38528(13) 0.28783(12) 0.23971(19) 0.0394(6) Uani 1 1 d . . . . .
P1 P 0.52210(13) 0.03421(12) 0.27050(19) 0.0323(5) Uani 1 1 d . . . . .
P2 P 0.43209(13) 0.13642(12) 0.18351(17) 0.0312(6) Uani 1 1 d . . . . .
P3 P 0.61040(13) 0.19144(12) 0.45182(18) 0.0304(5) Uani 1 1 d . . . . .
P4 P 0.53966(13) 0.29534(12) 0.33404(18) 0.0296(5) Uani 1 1 d . . . . .
C1 C 0.5286(5) 0.1642(5) 0.3072(7) 0.033(2) Uani 1 1 d . . . . .
C2 C 0.4859(5) 0.0702(5) 0.1665(7) 0.035(2) Uani 1 1 d . . . . .
H2A H 0.519596 0.084249 0.125809 0.042 Uiso 1 1 calc R . . . .
H2B H 0.463237 0.037534 0.133379 0.042 Uiso 1 1 calc R . . . .
C3 C 0.6141(5) 0.2629(4) 0.3821(7) 0.030(2) Uani 1 1 d . . . . .
H3A H 0.642154 0.255024 0.330014 0.036 Uiso 1 1 calc R . . . .
H3B H 0.633348 0.295313 0.420192 0.036 Uiso 1 1 calc R . . . .
C11 C 0.4626(5) -0.0206(5) 0.3118(7) 0.036(2) Uani 1 1 d . . . . .
C12 C 0.4344(6) -0.0118(6) 0.3968(8) 0.044(3) Uani 1 1 d . . . . .
H12 H 0.446437 0.022284 0.433271 0.052 Uiso 1 1 calc R . . . .
C13 C 0.3882(7) -0.0526(7) 0.4303(9) 0.056(3) Uani 1 1 d . . . . .
H13 H 0.369311 -0.045500 0.487880 0.067 Uiso 1 1 calc R . . . .
C14 C 0.3711(6) -0.1037(6) 0.3762(10) 0.051(3) Uani 1 1 d . . . . .
H14 H 0.340889 -0.131726 0.397931 0.062 Uiso 1 1 calc R . . . .
C15 C 0.3987(7) -0.1132(7) 0.2904(11) 0.062(4) Uani 1 1 d . . . . .
H15 H 0.386605 -0.147146 0.253584 0.074 Uiso 1 1 calc R . . . .
C16 C 0.4440(6) -0.0723(5) 0.2593(10) 0.051(3) Uani 1 1 d . . . . .
H16 H 0.462807 -0.079346 0.201573 0.061 Uiso 1 1 calc R . . . .
C21 C 0.5820(5) -0.0163(5) 0.2181(8) 0.038(2) Uani 1 1 d . . . . .
C22 C 0.6361(8) -0.0288(8) 0.2697(11) 0.074(5) Uani 1 1 d . . . . .
H22 H 0.641176 -0.010966 0.328591 0.089 Uiso 1 1 calc R . . . .
C23 C 0.6820(9) -0.0674(9) 0.2338(12) 0.086(6) Uani 1 1 d . . . . .
H23 H 0.716418 -0.078088 0.270489 0.103 Uiso 1 1 calc R . . . .
C24 C 0.6776(7) -0.0900(7) 0.1454(11) 0.064(4) Uani 1 1 d . . . . .
H24 H 0.710194 -0.113624 0.120065 0.077 Uiso 1 1 calc R . . . .
C25 C 0.6255(7) -0.0781(7) 0.0947(9) 0.058(4) Uani 1 1 d . . . . .
H25 H 0.621877 -0.094357 0.034630 0.070 Uiso 1 1 calc R . . . .
C26 C 0.5780(6) -0.0422(5) 0.1312(8) 0.041(3) Uani 1 1 d . . . . .
H26 H 0.542064 -0.035308 0.095642 0.050 Uiso 1 1 calc R . . . .
C31 C 0.4070(6) 0.1545(5) 0.0651(8) 0.040(3) Uani 1 1 d . . . . .
C32 C 0.4440(7) 0.1428(6) -0.0132(9) 0.054(3) Uani 1 1 d . . . . .
H32 H 0.482952 0.123462 -0.006130 0.064 Uiso 1 1 calc R . . . .
C33 C 0.4236(9) 0.1597(7) -0.1009(9) 0.068(4) Uani 1 1 d . . . . .
H33 H 0.447962 0.150200 -0.152977 0.081 Uiso 1 1 calc R . . . .
C34 C 0.3689(9) 0.1898(7) -0.1113(10) 0.070(4) Uani 1 1 d . . . . .
H34 H 0.356104 0.201770 -0.170879 0.084 Uiso 1 1 calc R . . . .
C35 C 0.3313(9) 0.2033(8) -0.0369(11) 0.074(5) Uani 1 1 d . . . . .
H35 H 0.293815 0.225014 -0.045388 0.089 Uiso 1 1 calc R . . . .
C36 C 0.3500(7) 0.1840(7) 0.0535(9) 0.055(3) Uani 1 1 d . . . . .
H36 H 0.323997 0.191259 0.104601 0.066 Uiso 1 1 calc R . . . .
C41 C 0.3635(5) 0.1014(5) 0.2394(8) 0.038(2) Uani 1 1 d . . . . .
C42 C 0.3327(7) 0.0497(7) 0.2012(11) 0.059(4) Uani 1 1 d . . . . .
H42 H 0.346480 0.033239 0.144599 0.070 Uiso 1 1 calc R . . . .
C43 C 0.2824(8) 0.0227(7) 0.2455(13) 0.070(4) Uani 1 1 d . . . . .
H43 H 0.261768 -0.011484 0.219055 0.084 Uiso 1 1 calc R . . . .
C44 C 0.2626(7) 0.0471(7) 0.3302(11) 0.061(4) Uani 1 1 d . . . . .
H44 H 0.228798 0.028936 0.361311 0.074 Uiso 1 1 calc R . . . .
C45 C 0.2917(6) 0.0964(7) 0.3673(10) 0.056(3) Uani 1 1 d . . . . .
H45 H 0.277700 0.112371 0.424168 0.067 Uiso 1 1 calc R . . . .
C46 C 0.3427(6) 0.1247(6) 0.3230(8) 0.046(3) Uani 1 1 d . . . . .
H46 H 0.362421 0.159235 0.350038 0.055 Uiso 1 1 calc R . . . .
C51 C 0.6906(6) 0.1810(6) 0.4856(8) 0.044(3) Uani 1 1 d . . . . .
C52 C 0.7412(7) 0.2134(8) 0.4502(11) 0.067(4) Uani 1 1 d . . . . .
H52 H 0.734150 0.246083 0.408276 0.081 Uiso 1 1 calc R . . . .
C53 C 0.8033(7) 0.1986(8) 0.4754(13) 0.069(4) Uani 1 1 d . . . . .
H53 H 0.835897 0.222181 0.449957 0.083 Uiso 1 1 calc R . . . .
C54 C 0.8167(8) 0.1542(8) 0.5319(18) 0.097(7) Uani 1 1 d . U . . .
H54 H 0.858253 0.143570 0.544405 0.117 Uiso 1 1 calc R . . . .
C55 C 0.7668(10) 0.1218(12) 0.575(2) 0.151(14) Uani 1 1 d . U . . .
H55 H 0.775399 0.090124 0.617818 0.181 Uiso 1 1 calc R . . . .
C56 C 0.7060(9) 0.1363(10) 0.5542(18) 0.117(10) Uani 1 1 d . U . . .
H56 H 0.673860 0.116131 0.586384 0.141 Uiso 1 1 calc R . . . .
C61 C 0.5706(6) 0.2166(5) 0.5582(7) 0.038(2) Uani 1 1 d . . . . .
C62 C 0.5144(6) 0.1881(6) 0.5822(8) 0.045(3) Uani 1 1 d . . . . .
H62 H 0.499047 0.155572 0.545332 0.054 Uiso 1 1 calc R . . . .
C63 C 0.4804(7) 0.2072(6) 0.6604(9) 0.050(3) Uani 1 1 d . . . . .
H63 H 0.442714 0.187600 0.675932 0.060 Uiso 1 1 calc R . . . .
C64 C 0.5033(8) 0.2554(6) 0.7142(9) 0.059(4) Uani 1 1 d . . . . .
H64 H 0.481115 0.268771 0.766576 0.071 Uiso 1 1 calc R . . . .
C65 C 0.5596(9) 0.2844(6) 0.6903(9) 0.065(4) Uani 1 1 d . . . . .
H65 H 0.574827 0.316848 0.727474 0.077 Uiso 1 1 calc R . . . .
C66 C 0.5935(7) 0.2659(6) 0.6128(8) 0.052(3) Uani 1 1 d . . . . .
H66 H 0.630860 0.286021 0.597128 0.062 Uiso 1 1 calc R . . . .
C71 C 0.5069(5) 0.3407(5) 0.4315(7) 0.033(2) Uani 1 1 d . . . . .
C72 C 0.4503(5) 0.3240(5) 0.4703(8) 0.039(2) Uani 1 1 d . . . . .
H72 H 0.426827 0.291239 0.445058 0.047 Uiso 1 1 calc R . . . .
C73 C 0.4286(7) 0.3568(6) 0.5478(9) 0.052(3) Uani 1 1 d . . . . .
H73 H 0.390500 0.345010 0.574537 0.063 Uiso 1 1 calc R . . . .
C74 C 0.4611(7) 0.4054(6) 0.5859(9) 0.053(3) Uani 1 1 d . . . . .
H74 H 0.445587 0.426505 0.637915 0.064 Uiso 1 1 calc R . . . .
C75 C 0.5179(6) 0.4230(6) 0.5456(8) 0.049(3) Uani 1 1 d . . . . .
H75 H 0.540376 0.456702 0.570013 0.059 Uiso 1 1 calc R . . . .
C76 C 0.5410(6) 0.3910(6) 0.4703(8) 0.045(3) Uani 1 1 d . . . . .
H76 H 0.579429 0.402494 0.444491 0.054 Uiso 1 1 calc R . . . .
C81 C 0.5698(5) 0.3541(5) 0.2520(7) 0.032(2) Uani 1 1 d . . . . .
C82 C 0.5311(5) 0.3708(6) 0.1781(8) 0.041(3) Uani 1 1 d . . . . .
H82 H 0.491865 0.351887 0.171966 0.049 Uiso 1 1 calc R . . . .
C83 C 0.5503(6) 0.4154(6) 0.1130(8) 0.048(3) Uani 1 1 d . . . . .
H83 H 0.523447 0.427227 0.064844 0.057 Uiso 1 1 calc R . . . .
C84 C 0.6083(6) 0.4416(6) 0.1197(9) 0.049(3) Uani 1 1 d . . . . .
H84 H 0.621383 0.470995 0.075725 0.058 Uiso 1 1 calc R . . . .
C85 C 0.6474(6) 0.4247(6) 0.1913(9) 0.045(3) Uani 1 1 d . . . . .
H85 H 0.687196 0.442541 0.195431 0.054 Uiso 1 1 calc R . . . .
C86 C 0.6282(6) 0.3811(5) 0.2579(8) 0.046(3) Uani 1 1 d . . . . .
H86 H 0.655112 0.370182 0.306500 0.055 Uiso 1 1 calc R . . . .
Cl11 Cl 0.1802(5) 0.2071(6) 0.5505(9) 0.137(4) Uani 0.6576 1 d . . P . .
Cl12 Cl 0.3083(4) 0.2411(4) 0.5166(7) 0.105(3) Uani 0.6576 1 d . . P . .
C101 C 0.239(2) 0.2575(16) 0.507(4) 0.16(2) Uani 0.6576 1 d . . P . .
H10A H 0.230519 0.262981 0.440414 0.194 Uiso 0.6576 1 calc R . P . .
H10B H 0.232596 0.298191 0.535786 0.194 Uiso 0.6576 1 calc R . P . .
Cl13 Cl 0.6460(9) 0.2002(12) 0.1074(12) 0.220(11) Uani 0.609(19) 1 d . U P . .
Cl14 Cl 0.5917(7) 0.2738(6) -0.0511(8) 0.137(6) Uani 0.609(19) 1 d . U P . .
C102 C 0.590(3) 0.243(2) 0.032(3) 0.163(17) Uani 0.609(19) 1 d . U P . .
H10C H 0.556309 0.213328 0.023238 0.195 Uiso 0.609(19) 1 calc R . P . .
H10D H 0.573047 0.274982 0.073824 0.195 Uiso 0.609(19) 1 calc R . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 Cl1 2.418(3) . ?
Rh1 P1 2.331(3) . ?
Rh1 P3 2.327(3) . ?
Rh1 C1 1.733(11) . ?
Rh2 Cl2 2.422(3) . ?
Rh2 P2 2.318(3) . ?
Rh2 P4 2.324(3) . ?
Rh2 C1 1.756(11) . ?
P1 C2 1.842(11) . ?
P1 C11 1.819(11) . ?
P1 C21 1.828(11) . ?
P2 C2 1.831(11) . ?
P2 C31 1.818(11) . ?
P2 C41 1.822(11) . ?
P3 C3 1.819(10) . ?
P3 C51 1.786(12) . ?
P3 C61 1.823(11) . ?
P4 C3 1.858(10) . ?
P4 C71 1.833(11) . ?
P4 C81 1.831(10) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C11 C12 1.368(16) . ?
C11 C16 1.389(16) . ?
C12 H12 0.9300 . ?
C12 C13 1.395(18) . ?
C13 H13 0.9300 . ?
C13 C14 1.383(19) . ?
C14 H14 0.9300 . ?
C14 C15 1.38(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.374(19) . ?
C16 H16 0.9300 . ?
C21 C22 1.393(18) . ?
C21 C26 1.363(15) . ?
C22 H22 0.9300 . ?
C22 C23 1.38(2) . ?
C23 H23 0.9300 . ?
C23 C24 1.36(2) . ?
C24 H24 0.9300 . ?
C24 C25 1.35(2) . ?
C25 H25 0.9300 . ?
C25 C26 1.370(17) . ?
C26 H26 0.9300 . ?
C31 C32 1.392(17) . ?
C31 C36 1.375(18) . ?
C32 H32 0.9300 . ?
C32 C33 1.376(18) . ?
C33 H33 0.9300 . ?
C33 C34 1.34(2) . ?
C34 H34 0.9300 . ?
C34 C35 1.36(2) . ?
C35 H35 0.9300 . ?
C35 C36 1.41(2) . ?
C36 H36 0.9300 . ?
C41 C42 1.392(17) . ?
C41 C46 1.369(16) . ?
C42 H42 0.9300 . ?
C42 C43 1.37(2) . ?
C43 H43 0.9300 . ?
C43 C44 1.38(2) . ?
C44 H44 0.9300 . ?
C44 C45 1.33(2) . ?
C45 H45 0.9300 . ?
C45 C46 1.394(18) . ?
C46 H46 0.9300 . ?
C51 C52 1.376(19) . ?
C51 C56 1.41(2) . ?
C52 H52 0.9300 . ?
C52 C53 1.40(2) . ?
C53 H53 0.9300 . ?
C53 C54 1.28(2) . ?
C54 H54 0.9300 . ?
C54 C55 1.41(3) . ?
C55 H55 0.9300 . ?
C55 C56 1.36(3) . ?
C56 H56 0.9300 . ?
C61 C62 1.383(17) . ?
C61 C66 1.395(16) . ?
C62 H62 0.9300 . ?
C62 C63 1.394(17) . ?
C63 H63 0.9300 . ?
C63 C64 1.37(2) . ?
C64 H64 0.9300 . ?
C64 C65 1.39(2) . ?
C65 H65 0.9300 . ?
C65 C66 1.38(2) . ?
C66 H66 0.9300 . ?
C71 C72 1.373(16) . ?
C71 C76 1.406(16) . ?
C72 H72 0.9300 . ?
C72 C73 1.389(16) . ?
C73 H73 0.9300 . ?
C73 C74 1.36(2) . ?
C74 H74 0.9300 . ?
C74 C75 1.39(2) . ?
C75 H75 0.9300 . ?
C75 C76 1.365(16) . ?
C76 H76 0.9300 . ?
C81 C82 1.385(15) . ?
C81 C86 1.372(16) . ?
C82 H82 0.9300 . ?
C82 C83 1.392(16) . ?
C83 H83 0.9300 . ?
C83 C84 1.356(18) . ?
C84 H84 0.9300 . ?
C84 C85 1.367(18) . ?
C85 H85 0.9300 . ?
C85 C86 1.391(15) . ?
C86 H86 0.9300 . ?
Cl11 C101 1.76(3) . ?
Cl12 C101 1.53(5) . ?
C101 H10A 0.9700 . ?
C101 H10B 0.9700 . ?
Cl13 C102 1.85(5) . ?
Cl14 C102 1.35(4) . ?
C102 H10C 0.9700 . ?
C102 H10D 0.9700 . ?

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
P1 Rh1 Cl1 95.58(10) . . ?
P3 Rh1 Cl1 95.32(10) . . ?
P3 Rh1 P1 167.51(10) . . ?
C1 Rh1 Cl1 165.2(4) . . ?
C1 Rh1 P1 86.5(3) . . ?
C1 Rh1 P3 84.5(3) . . ?
P2 Rh2 Cl2 93.94(10) . . ?
P2 Rh2 P4 167.68(10) . . ?
P4 Rh2 Cl2 96.96(9) . . ?
C1 Rh2 Cl2 164.1(4) . . ?
C1 Rh2 P2 84.6(3) . . ?
C1 Rh2 P4 86.4(3) . . ?
C2 P1 Rh1 113.9(3) . . ?
C11 P1 Rh1 118.4(4) . . ?
C11 P1 C2 103.8(5) . . ?
C11 P1 C21 104.0(5) . . ?
C21 P1 Rh1 113.1(4) . . ?
C21 P1 C2 101.8(5) . . ?
C2 P2 Rh2 114.1(4) . . ?
C31 P2 Rh2 114.6(4) . . ?
C31 P2 C2 102.8(5) . . ?
C31 P2 C41 105.1(5) . . ?
C41 P2 Rh2 114.7(4) . . ?
C41 P2 C2 104.2(5) . . ?
C3 P3 Rh1 114.1(3) . . ?
C3 P3 C61 103.5(5) . . ?
C51 P3 Rh1 116.1(4) . . ?
C51 P3 C3 102.2(5) . . ?
C51 P3 C61 104.7(6) . . ?
C61 P3 Rh1 114.7(4) . . ?
C3 P4 Rh2 113.9(3) . . ?
C71 P4 Rh2 117.8(4) . . ?
C71 P4 C3 103.7(5) . . ?
C81 P4 Rh2 113.3(3) . . ?
C81 P4 C3 101.2(5) . . ?
C81 P4 C71 105.1(5) . . ?
Rh1 C1 Rh2 162.6(7) . . ?
P1 C2 H2A 107.7 . . ?
P1 C2 H2B 107.7 . . ?
P2 C2 P1 118.3(5) . . ?
P2 C2 H2A 107.7 . . ?
P2 C2 H2B 107.7 . . ?
H2A C2 H2B 107.1 . . ?
P3 C3 P4 118.5(5) . . ?
P3 C3 H3A 107.7 . . ?
P3 C3 H3B 107.7 . . ?
P4 C3 H3A 107.7 . . ?
P4 C3 H3B 107.7 . . ?
H3A C3 H3B 107.1 . . ?
C12 C11 P1 120.4(9) . . ?
C12 C11 C16 117.6(11) . . ?
C16 C11 P1 122.0(9) . . ?
C11 C12 H12 119.0 . . ?
C11 C12 C13 122.0(11) . . ?
C13 C12 H12 119.0 . . ?
C12 C13 H13 120.6 . . ?
C14 C13 C12 118.8(12) . . ?
C14 C13 H13 120.6 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.1(12) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.7(13) . . ?
C16 C15 H15 120.1 . . ?
C11 C16 H16 119.1 . . ?
C15 C16 C11 121.8(13) . . ?
C15 C16 H16 119.1 . . ?
C22 C21 P1 118.0(9) . . ?
C26 C21 P1 124.7(9) . . ?
C26 C21 C22 117.3(11) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.1(14) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.8(16) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 H24 120.3 . . ?
C25 C24 C23 119.5(14) . . ?
C25 C24 H24 120.3 . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.4(13) . . ?
C26 C25 H25 119.8 . . ?
C21 C26 C25 121.8(12) . . ?
C21 C26 H26 119.1 . . ?
C25 C26 H26 119.1 . . ?
C32 C31 P2 123.1(9) . . ?
C36 C31 P2 117.9(9) . . ?
C36 C31 C32 118.9(11) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 C31 120.6(13) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.1(13) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 119.2 . . ?
C33 C34 C35 121.6(14) . . ?
C35 C34 H34 119.2 . . ?
C34 C35 H35 120.3 . . ?
C34 C35 C36 119.3(15) . . ?
C36 C35 H35 120.3 . . ?
C31 C36 C35 119.4(13) . . ?
C31 C36 H36 120.3 . . ?
C35 C36 H36 120.3 . . ?
C42 C41 P2 121.8(9) . . ?
C46 C41 P2 119.7(9) . . ?
C46 C41 C42 118.5(11) . . ?
C41 C42 H42 119.4 . . ?
C43 C42 C41 121.1(13) . . ?
C43 C42 H42 119.4 . . ?
C42 C43 H43 120.5 . . ?
C42 C43 C44 119.0(14) . . ?
C44 C43 H43 120.5 . . ?
C43 C44 H44 119.8 . . ?
C45 C44 C43 120.3(13) . . ?
C45 C44 H44 119.8 . . ?
C44 C45 H45 119.3 . . ?
C44 C45 C46 121.4(14) . . ?
C46 C45 H45 119.3 . . ?
C41 C46 C45 119.6(13) . . ?
C41 C46 H46 120.2 . . ?
C45 C46 H46 120.2 . . ?
C52 C51 P3 125.8(10) . . ?
C52 C51 C56 114.4(13) . . ?
C56 C51 P3 119.8(11) . . ?
C51 C52 H52 119.0 . . ?
C51 C52 C53 121.9(14) . . ?
C53 C52 H52 119.0 . . ?
C52 C53 H53 118.7 . . ?
C54 C53 C52 122.6(16) . . ?
C54 C53 H53 118.7 . . ?
C53 C54 H54 120.9 . . ?
C53 C54 C55 118.1(15) . . ?
C55 C54 H54 120.9 . . ?
C54 C55 H55 119.7 . . ?
C56 C55 C54 120.7(17) . . ?
C56 C55 H55 119.7 . . ?
C51 C56 H56 119.1 . . ?
C55 C56 C51 121.8(18) . . ?
C55 C56 H56 119.1 . . ?
C62 C61 P3 118.7(9) . . ?
C62 C61 C66 119.5(11) . . ?
C66 C61 P3 121.8(10) . . ?
C61 C62 H62 119.3 . . ?
C61 C62 C63 121.4(12) . . ?
C63 C62 H62 119.3 . . ?
C62 C63 H63 120.5 . . ?
C64 C63 C62 118.9(13) . . ?
C64 C63 H63 120.5 . . ?
C63 C64 H64 120.0 . . ?
C63 C64 C65 120.0(12) . . ?
C65 C64 H64 120.0 . . ?
C64 C65 H65 119.3 . . ?
C66 C65 C64 121.5(13) . . ?
C66 C65 H65 119.3 . . ?
C61 C66 H66 120.6 . . ?
C65 C66 C61 118.8(13) . . ?
C65 C66 H66 120.6 . . ?
C72 C71 P4 120.3(8) . . ?
C72 C71 C76 119.3(10) . . ?
C76 C71 P4 120.3(8) . . ?
C71 C72 H72 120.5 . . ?
C71 C72 C73 119.0(12) . . ?
C73 C72 H72 120.5 . . ?
C72 C73 H73 118.9 . . ?
C74 C73 C72 122.2(12) . . ?
C74 C73 H73 118.9 . . ?
C73 C74 H74 120.6 . . ?
C73 C74 C75 118.7(12) . . ?
C75 C74 H74 120.6 . . ?
C74 C75 H75 119.8 . . ?
C76 C75 C74 120.3(12) . . ?
C76 C75 H75 119.8 . . ?
C71 C76 H76 119.8 . . ?
C75 C76 C71 120.4(12) . . ?
C75 C76 H76 119.8 . . ?
C82 C81 P4 117.1(8) . . ?
C86 C81 P4 124.3(8) . . ?
C86 C81 C82 118.6(10) . . ?
C81 C82 H82 119.6 . . ?
C81 C82 C83 120.7(11) . . ?
C83 C82 H82 119.6 . . ?
C82 C83 H83 120.0 . . ?
C84 C83 C82 120.0(11) . . ?
C84 C83 H83 120.0 . . ?
C83 C84 H84 120.1 . . ?
C83 C84 C85 119.9(11) . . ?
C85 C84 H84 120.1 . . ?
C84 C85 H85 119.7 . . ?
C84 C85 C86 120.7(12) . . ?
C86 C85 H85 119.7 . . ?
C81 C86 C85 120.1(11) . . ?
C81 C86 H86 119.9 . . ?
C85 C86 H86 119.9 . . ?
Cl11 C101 H10A 107.1 . . ?
Cl11 C101 H10B 107.1 . . ?
Cl12 C101 Cl11 121(2) . . ?
Cl12 C101 H10A 107.1 . . ?
Cl12 C101 H10B 107.1 . . ?
H10A C101 H10B 106.8 . . ?
Cl13 C102 H10C 102.9 . . ?
Cl13 C102 H10D 102.9 . . ?
Cl14 C102 Cl13 137(4) . . ?
Cl14 C102 H10C 102.9 . . ?
Cl14 C102 H10D 102.9 . . ?
H10C C102 H10D 105.0 . . ?


_ins_header                      
;
TITL HB_1008_3_scale in P4(1) 
REM P4(1) (#76 in standard setting)
CELL 0.71073  21.267992  21.267992  14.310824  90.0000  90.0000  90.0000
ZERR    6.00   0.000432   0.000432   0.000375   0.0000   0.0000   0.0000
LATT -1
SYMM -x,-y, z+1/2 
SYMM -y, x, z+1/4 
SYMM  y,-x, z+3/4 
SFAC C H P Cl Rh
UNIT 306.00 264.00 24.00 12.00 12.00
TREF
HKLF 4
END
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.175
_oxdiff_exptl_absorpt_empirical_full_min 0.805
####################################################################### 
# 
# 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_hb_1046-1_scale
_database_code_depnum_ccdc_archive 'CCDC 1880641'
_audit_update_record             
;
2019-01-07 deposited with the CCDC.
2019-01-11 downloaded from the CCDC.
;
_audit_creation_date             2019-01-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C55 H50 N2 P4 Rh2, 2(C F3 O3 S), 2(C7 H8)'
_chemical_formula_sum            'C71 H66 F6 N2 O6 P4 Rh2 S2'
_chemical_formula_weight         1551.07
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh 0.0927 3.6045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.7284(3)
_cell_length_b                   23.9123(7)
_cell_length_c                   12.0420(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.506(3)
_cell_angle_gamma                90
_cell_volume                     3370.89(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7835
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.6470
_cell_measurement_theta_min      4.1770
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.031
_exptl_absorpt_correction_T_max  0.698
_exptl_absorpt_correction_T_min  0.319
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1580
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
8 2 1 0.0898
-8 -2 -1 0.0898
0 5 7 0.0397
0 -5 -7 0.0397
0 -16 0 0.0340
0 16 0 0.0340
4 -12 -4 0.0621
5 5 -6 0.0879
-5 -2 6 0.0885

_exptl_crystal_size_max          0.199
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.068
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
7.9975 1.9301 1.0072 -0.9143 0.0298 0.5630
-7.9975 -1.9301 -1.0072 0.9143 -0.0298 -0.5630
0.0086 4.9180 7.0059 -0.6570 0.0431 -0.6895
-0.0086 -4.9180 -7.0059 0.6570 -0.0431 0.6895
-0.0198 -15.9850 -0.0392 0.2339 -0.9836 0.1963
0.0198 15.9850 0.0392 -0.2339 0.9836 -0.1963
3.9811 -11.9731 -4.0242 0.1083 -0.6144 0.8448
5.0008 5.0260 -5.9803 -0.0736 0.4993 0.9003
-4.9971 -2.0288 5.9877 0.0297 -0.3149 -0.9371

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0870
_diffrn_reflns_av_unetI/netI     0.0734
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            18965
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.601
_diffrn_reflns_theta_max         66.601
_diffrn_reflns_theta_min         3.776
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -27.00  51.00   1.00    1.00    --   37.21 -38.00 150.00   78
  2  ω     26.00  88.00   1.00    1.00    --   37.21-125.00-180.00   62
  3  ω      8.00  75.00   1.00    1.00    --   37.21 -99.00   0.00   67
  4  ω     21.00 104.00   1.00    1.00    --   37.21  57.00  90.00   83
  5  ω     21.00  98.00   1.00    1.00    --   37.21  57.00  30.00   77
  6  ω      1.00  72.00   1.00    1.00    --   37.21 -99.00 -90.00   71
  7  ω     35.00 105.00   1.00    1.00    --   37.21   0.00-180.00   70
  8  ω    -28.00  30.00   1.00    1.00    --   37.21   0.00-180.00   58
  9  ω     64.00 113.00   1.00    5.00    --  111.00-111.00 -90.00   49
 10  ω     54.00 149.00   1.00    5.00    --  111.00 -15.00   0.00   95
 11  ω     43.00 115.00   1.00    5.00    --  111.00 -45.00 -60.00   72
 12  ω     43.00 127.00   1.00    5.00    --  111.00 -77.00 -90.00   84
 13  ω     41.00 113.00   1.00    5.00    --  111.00-111.00  90.00   72
 14  ω     41.00 118.00   1.00    5.00    --  111.00 -30.00-150.00   77
 15  ω     42.00 107.00   1.00    5.00    --  111.00 -95.00 150.00   65
 16  ω    124.00 178.00   1.00    5.00    --  111.00  61.00-150.00   54
 17  ω     41.00 131.00   1.00    5.00    --  111.00 -30.00 120.00   90
 18  ω     44.00 127.00   1.00    5.00    --  111.00 -61.00  60.00   83
 19  ω     51.00 115.00   1.00    5.00    --  111.00 -61.00 150.00   64
 20  ω     84.00 148.00   1.00    5.00    --  111.00 -15.00-120.00   64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1003355000
_diffrn_orient_matrix_UB_12      -0.0143008000
_diffrn_orient_matrix_UB_13      -0.0836141000
_diffrn_orient_matrix_UB_21      -0.0064689000
_diffrn_orient_matrix_UB_22      0.0616311000
_diffrn_orient_matrix_UB_23      -0.0371028000
_diffrn_orient_matrix_UB_31      0.0846677000
_diffrn_orient_matrix_UB_32      -0.0121659000
_diffrn_orient_matrix_UB_33      -0.0899748000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5146
_reflns_number_total             5951
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.881
_refine_diff_density_min         -1.608
_refine_diff_density_rms         0.209
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         5951
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1061
_refine_ls_R_factor_gt           0.0982
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1521P)²+32.2780P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2618
_refine_ls_wR_factor_ref         0.2702
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C22(H22), C23(H23),
 C24(H24), C25(H25), C26(H26), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36),
  C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C102(H102), C103(H103),
 C104(H104), C105(H105), C106(H106)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C107(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.36548(4) 0.47880(2) 0.53789(5) 0.0246(3) Uani 1 1 d . . . . .
P1 P 0.40359(16) 0.52805(8) 0.70232(17) 0.0239(5) Uani 1 1 d . . . . .
P2 P 0.63478(16) 0.57591(8) 0.62282(16) 0.0236(4) Uani 1 1 d . . . . .
N1 N 0.1906(6) 0.4572(3) 0.5684(6) 0.0332(16) Uani 1 1 d . . . . .
C1 C 0.500000 0.500000 0.500000 0.030(3) Uani 1 2 d S T P . .
C2 C 0.5563(7) 0.5443(4) 0.7347(7) 0.0313(18) Uani 1 1 d . . . . .
H2A H 0.561577 0.569415 0.798010 0.038 Uiso 1 1 calc R . . . .
H2B H 0.594839 0.509881 0.757449 0.038 Uiso 1 1 calc R . . . .
C3 C 0.0986(8) 0.4439(4) 0.5669(8) 0.038(2) Uani 1 1 d . . . . .
C4 C -0.0203(10) 0.4264(6) 0.5621(12) 0.061(3) Uani 1 1 d . . . . .
H4A H -0.048837 0.423861 0.485822 0.092 Uiso 1 1 calc GR . . . .
H4B H -0.064536 0.453192 0.600311 0.092 Uiso 1 1 calc GR . . . .
H4C H -0.026057 0.390461 0.596990 0.092 Uiso 1 1 calc GR . . . .
C11 C 0.3645(7) 0.4863(4) 0.8226(7) 0.0271(17) Uani 1 1 d . . . . .
C12 C 0.2592(8) 0.4931(5) 0.8651(9) 0.041(2) Uani 1 1 d . . . . .
H12 H 0.210744 0.521359 0.837956 0.049 Uiso 1 1 calc R . . . .
C13 C 0.2249(9) 0.4578(5) 0.9484(9) 0.047(2) Uani 1 1 d . . . . .
H13 H 0.153799 0.462843 0.977061 0.057 Uiso 1 1 calc R . . . .
C14 C 0.2948(10) 0.4156(5) 0.9887(8) 0.048(3) Uani 1 1 d . . . . .
H14 H 0.271592 0.392390 1.045086 0.057 Uiso 1 1 calc R . . . .
C15 C 0.4007(10) 0.4077(5) 0.9450(9) 0.051(3) Uani 1 1 d . . . . .
H15 H 0.448562 0.379067 0.971731 0.061 Uiso 1 1 calc R . . . .
C16 C 0.4343(8) 0.4425(4) 0.8617(9) 0.043(2) Uani 1 1 d . . . . .
H16 H 0.504353 0.436656 0.831330 0.052 Uiso 1 1 calc R . . . .
C21 C 0.3316(6) 0.5949(4) 0.7153(7) 0.0275(17) Uani 1 1 d . . . . .
C22 C 0.3325(7) 0.6234(4) 0.8169(8) 0.0342(19) Uani 1 1 d . . . . .
H22 H 0.366168 0.607323 0.881071 0.041 Uiso 1 1 calc R . . . .
C23 C 0.2824(8) 0.6760(4) 0.8209(9) 0.042(2) Uani 1 1 d . . . . .
H23 H 0.282920 0.695219 0.888079 0.050 Uiso 1 1 calc R . . . .
C24 C 0.2320(8) 0.7000(4) 0.7261(9) 0.042(2) Uani 1 1 d . . . . .
H24 H 0.199085 0.735268 0.729496 0.050 Uiso 1 1 calc R . . . .
C25 C 0.2301(8) 0.6715(4) 0.6252(9) 0.040(2) Uani 1 1 d . . . . .
H25 H 0.195612 0.687507 0.561247 0.048 Uiso 1 1 calc R . . . .
C26 C 0.2803(7) 0.6187(4) 0.6207(8) 0.0338(19) Uani 1 1 d . . . . .
H26 H 0.279116 0.599495 0.553477 0.041 Uiso 1 1 calc R . . . .
C31 C 0.5699(7) 0.6446(4) 0.5987(7) 0.0309(18) Uani 1 1 d . . . . .
C32 C 0.5711(7) 0.6841(4) 0.6832(8) 0.0340(19) Uani 1 1 d . . . . .
H32 H 0.606744 0.676164 0.752547 0.041 Uiso 1 1 calc R . . . .
C33 C 0.5186(8) 0.7357(4) 0.6638(9) 0.041(2) Uani 1 1 d . . . . .
H33 H 0.518790 0.762169 0.720397 0.049 Uiso 1 1 calc R . . . .
C34 C 0.4665(7) 0.7476(4) 0.5612(8) 0.038(2) Uani 1 1 d . . . . .
H34 H 0.431705 0.782205 0.548470 0.045 Uiso 1 1 calc R . . . .
C35 C 0.4656(8) 0.7086(4) 0.4773(8) 0.038(2) Uani 1 1 d . . . . .
H35 H 0.430166 0.716769 0.407990 0.046 Uiso 1 1 calc R . . . .
C36 C 0.5180(7) 0.6566(4) 0.4961(7) 0.0314(18) Uani 1 1 d . . . . .
H36 H 0.517743 0.630244 0.439305 0.038 Uiso 1 1 calc R . . . .
C41 C 0.7753(7) 0.5887(4) 0.6890(7) 0.0287(18) Uani 1 1 d . . . . .
C42 C 0.8335(7) 0.5472(4) 0.7498(8) 0.036(2) Uani 1 1 d . . . . .
H42 H 0.797378 0.513403 0.762254 0.043 Uiso 1 1 calc R . . . .
C43 C 0.9439(8) 0.5555(5) 0.7918(9) 0.043(2) Uani 1 1 d . . . . .
H43 H 0.980537 0.527559 0.834140 0.052 Uiso 1 1 calc R . . . .
C44 C 1.0011(7) 0.6046(5) 0.7721(9) 0.042(2) Uani 1 1 d . . . . .
H44 H 1.076172 0.609724 0.799561 0.050 Uiso 1 1 calc R . . . .
C45 C 0.9441(8) 0.6462(4) 0.7103(10) 0.048(3) Uani 1 1 d . . . . .
H45 H 0.981280 0.679592 0.696690 0.058 Uiso 1 1 calc R . . . .
C46 C 0.8321(8) 0.6383(4) 0.6686(9) 0.040(2) Uani 1 1 d . . . . .
H46 H 0.794979 0.666398 0.626952 0.049 Uiso 1 1 calc R . . . .
S1 S 0.72369(19) 0.37298(9) 0.73333(19) 0.0357(5) Uani 1 1 d . . . . .
F1 F 0.7610(11) 0.4189(4) 0.9281(7) 0.101(3) Uani 1 1 d . . . . .
F2 F 0.9118(7) 0.4059(4) 0.8436(8) 0.086(3) Uani 1 1 d . . . . .
F3 F 0.8295(10) 0.3370(4) 0.9161(7) 0.100(3) Uani 1 1 d . . . . .
O1 O 0.7113(7) 0.4280(3) 0.6880(7) 0.0552(19) Uani 1 1 d . . . . .
O2 O 0.6228(7) 0.3485(3) 0.7701(7) 0.058(2) Uani 1 1 d . . . . .
O3 O 0.7932(6) 0.3367(3) 0.6714(6) 0.0481(17) Uani 1 1 d . . . . .
C110 C 0.8075(11) 0.3851(5) 0.8596(10) 0.056(3) Uani 1 1 d . . . . .
C101 C 1.1767(17) 0.2969(6) 0.6642(14) 0.084(5) Uani 1 1 d . . . . .
C102 C 1.2406(12) 0.2676(7) 0.5934(13) 0.071(4) Uani 1 1 d . . . . .
H102 H 1.319353 0.272739 0.596805 0.085 Uiso 1 1 calc R . . . .
C103 C 1.192(2) 0.2310(8) 0.5180(17) 0.102(6) Uani 1 1 d . . . . .
H103 H 1.239645 0.210965 0.473343 0.122 Uiso 1 1 calc R . . . .
C104 C 1.0790(19) 0.2225(9) 0.5053(18) 0.102(6) Uani 1 1 d . . . . .
H104 H 1.047992 0.198354 0.450854 0.122 Uiso 1 1 calc R . . . .
C105 C 1.0100(13) 0.2507(9) 0.5755(16) 0.089(5) Uani 1 1 d . . . . .
H105 H 0.931498 0.244760 0.569593 0.107 Uiso 1 1 calc R . . . .
C106 C 1.0559(12) 0.2874(8) 0.6540(15) 0.085(5) Uani 1 1 d . . . . .
H106 H 1.008306 0.306128 0.700616 0.101 Uiso 1 1 calc R . . . .
C107 C 1.218(3) 0.3357(9) 0.7445(18) 0.164(14) Uani 1 1 d . . . . .
H10A H 1.216999 0.319289 0.817160 0.246 Uiso 1 1 calc GR . . . .
H10B H 1.170864 0.368463 0.740916 0.246 Uiso 1 1 calc GR . . . .
H10C H 1.295141 0.345818 0.730151 0.246 Uiso 1 1 calc GR . . . .


_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 P1 2.324(2) . ?
Rh1 P2 2.336(2) 3_666 ?
Rh1 N1 2.167(7) . ?
Rh1 C1 1.7443(5) . ?
P1 C2 1.851(8) . ?
P1 C11 1.841(9) . ?
P1 C21 1.820(9) . ?
P2 C2 1.840(9) . ?
P2 C31 1.826(9) . ?
P2 C41 1.813(8) . ?
N1 C3 1.124(12) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.454(14) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C11 C12 1.375(12) . ?
C11 C16 1.393(13) . ?
C12 H12 0.9300 . ?
C12 C13 1.389(15) . ?
C13 H13 0.9300 . ?
C13 C14 1.370(17) . ?
C14 H14 0.9300 . ?
C14 C15 1.392(16) . ?
C15 H15 0.9300 . ?
C15 C16 1.379(15) . ?
C16 H16 0.9300 . ?
C21 C22 1.400(12) . ?
C21 C26 1.378(13) . ?
C22 H22 0.9300 . ?
C22 C23 1.390(14) . ?
C23 H23 0.9300 . ?
C23 C24 1.378(16) . ?
C24 H24 0.9300 . ?
C24 C25 1.392(15) . ?
C25 H25 0.9300 . ?
C25 C26 1.395(13) . ?
C26 H26 0.9300 . ?
C31 C32 1.388(12) . ?
C31 C36 1.374(13) . ?
C32 H32 0.9300 . ?
C32 C33 1.392(14) . ?
C33 H33 0.9300 . ?
C33 C34 1.375(15) . ?
C34 H34 0.9300 . ?
C34 C35 1.375(14) . ?
C35 H35 0.9300 . ?
C35 C36 1.399(13) . ?
C36 H36 0.9300 . ?
C41 C42 1.386(13) . ?
C41 C46 1.390(13) . ?
C42 H42 0.9300 . ?
C42 C43 1.375(13) . ?
C43 H43 0.9300 . ?
C43 C44 1.380(15) . ?
C44 H44 0.9300 . ?
C44 C45 1.388(15) . ?
C45 H45 0.9300 . ?
C45 C46 1.390(13) . ?
C46 H46 0.9300 . ?
S1 O1 1.428(8) . ?
S1 O2 1.415(8) . ?
S1 O3 1.431(8) . ?
S1 C110 1.783(12) . ?
F1 C110 1.298(15) . ?
F2 C110 1.345(15) . ?
F3 C110 1.354(14) . ?
C101 C102 1.36(2) . ?
C101 C106 1.43(2) . ?
C101 C107 1.41(3) . ?
C102 H102 0.9300 . ?
C102 C103 1.36(2) . ?
C103 H103 0.9300 . ?
C103 C104 1.34(3) . ?
C104 H104 0.9300 . ?
C104 C105 1.38(3) . ?
C105 H105 0.9300 . ?
C105 C106 1.38(3) . ?
C106 H106 0.9300 . ?
C107 H10A 0.9600 . ?
C107 H10B 0.9600 . ?
C107 H10C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Rh1 P2 168.61(7) . 3_666 ?
N1 Rh1 P1 96.4(2) . . ?
N1 Rh1 P2 93.1(2) . 3_666 ?
C1 Rh1 P1 86.88(5) . . ?
C1 Rh1 P2 84.34(5) . 3_666 ?
C1 Rh1 N1 173.6(2) . . ?
C2 P1 Rh1 114.8(3) . . ?
C11 P1 Rh1 110.6(3) . . ?
C11 P1 C2 103.4(4) . . ?
C21 P1 Rh1 116.9(3) . . ?
C21 P1 C2 104.2(4) . . ?
C21 P1 C11 105.7(4) . . ?
C2 P2 Rh1 113.6(3) . 3_666 ?
C31 P2 Rh1 113.1(3) . 3_666 ?
C31 P2 C2 105.3(4) . . ?
C41 P2 Rh1 114.5(3) . 3_666 ?
C41 P2 C2 103.3(4) . . ?
C41 P2 C31 106.1(4) . . ?
C3 N1 Rh1 169.1(8) . . ?
Rh1 C1 Rh1 180.0 . 3_666 ?
P1 C2 H2A 108.1 . . ?
P1 C2 H2B 108.1 . . ?
P2 C2 P1 116.9(5) . . ?
P2 C2 H2A 108.1 . . ?
P2 C2 H2B 108.1 . . ?
H2A C2 H2B 107.3 . . ?
N1 C3 C4 178.6(12) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C12 C11 P1 120.1(7) . . ?
C12 C11 C16 119.1(9) . . ?
C16 C11 P1 120.3(7) . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.2(10) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.7(10) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 120.2 . . ?
C13 C14 C15 119.6(10) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.7(10) . . ?
C16 C15 H15 120.2 . . ?
C11 C16 H16 119.6 . . ?
C15 C16 C11 120.7(9) . . ?
C15 C16 H16 119.6 . . ?
C22 C21 P1 121.6(7) . . ?
C26 C21 P1 118.2(6) . . ?
C26 C21 C22 120.1(8) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 C21 119.3(9) . . ?
C23 C22 H22 120.3 . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.5(9) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.2(9) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 120.2 . . ?
C24 C25 C26 119.5(10) . . ?
C26 C25 H25 120.2 . . ?
C21 C26 C25 120.3(9) . . ?
C21 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C32 C31 P2 120.7(7) . . ?
C36 C31 P2 119.2(7) . . ?
C36 C31 C32 120.1(9) . . ?
C31 C32 H32 120.2 . . ?
C31 C32 C33 119.7(9) . . ?
C33 C32 H32 120.2 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.2(9) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 119.9 . . ?
C33 C34 C35 120.1(9) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.1(9) . . ?
C36 C35 H35 120.0 . . ?
C31 C36 C35 119.8(9) . . ?
C31 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C42 C41 P2 121.1(7) . . ?
C42 C41 C46 118.6(8) . . ?
C46 C41 P2 119.9(7) . . ?
C41 C42 H42 119.6 . . ?
C43 C42 C41 120.9(9) . . ?
C43 C42 H42 119.6 . . ?
C42 C43 H43 119.5 . . ?
C42 C43 C44 121.0(9) . . ?
C44 C43 H43 119.5 . . ?
C43 C44 H44 120.7 . . ?
C43 C44 C45 118.6(8) . . ?
C45 C44 H44 120.7 . . ?
C44 C45 H45 119.7 . . ?
C44 C45 C46 120.7(9) . . ?
C46 C45 H45 119.7 . . ?
C41 C46 C45 120.2(9) . . ?
C41 C46 H46 119.9 . . ?
C45 C46 H46 119.9 . . ?
O1 S1 O3 114.0(5) . . ?
O1 S1 C110 102.4(5) . . ?
O2 S1 O1 115.6(5) . . ?
O2 S1 O3 115.3(5) . . ?
O2 S1 C110 103.2(6) . . ?
O3 S1 C110 103.9(5) . . ?
F1 C110 S1 114.3(10) . . ?
F1 C110 F2 106.4(11) . . ?
F1 C110 F3 106.5(11) . . ?
F2 C110 S1 113.4(8) . . ?
F2 C110 F3 103.8(11) . . ?
F3 C110 S1 111.6(9) . . ?
C102 C101 C106 116.4(16) . . ?
C102 C101 C107 126(2) . . ?
C107 C101 C106 118(2) . . ?
C101 C102 H102 119.2 . . ?
C103 C102 C101 121.7(16) . . ?
C103 C102 H102 119.2 . . ?
C102 C103 H103 118.5 . . ?
C104 C103 C102 123(2) . . ?
C104 C103 H103 118.5 . . ?
C103 C104 H104 121.1 . . ?
C103 C104 C105 117.9(19) . . ?
C105 C104 H104 121.1 . . ?
C104 C105 H105 119.5 . . ?
C106 C105 C104 120.9(16) . . ?
C106 C105 H105 119.5 . . ?
C101 C106 H106 119.9 . . ?
C105 C106 C101 120.2(16) . . ?
C105 C106 H106 119.9 . . ?
C101 C107 H10A 109.5 . . ?
C101 C107 H10B 109.5 . . ?
C101 C107 H10C 109.5 . . ?
H10A C107 H10B 109.5 . . ?
H10A C107 H10C 109.5 . . ?
H10B C107 H10C 109.5 . . ?


_ins_header                      
;
TITL HB_1046-1_scale in P2(1)/c 
REM P2(1)/c (#14 in standard setting)
CELL 1.54184  11.728403  23.912312  12.042005  90.0000  93.5056  90.0000
ZERR    4.00   0.000286   0.000698   0.000344   0.0000   0.0026   0.0000
LATT  1
SYMM -x, y+1/2,-z+1/2 
SFAC C H O F P S Rh
UNIT 160.00 160.00 12.00 12.00 16.00 4.00 8.00
TREF
HKLF 4
END
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
;
_oxdiff_exptl_absorpt_empirical_full_max 1.980
_oxdiff_exptl_absorpt_empirical_full_min 0.638
####################################################################### 
# 
# 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_hb_1044-1_scale2
_database_code_depnum_ccdc_archive 'CCDC 1880643'
_audit_update_record             
;
2019-01-07 deposited with the CCDC.
2019-01-11 downloaded from the CCDC.
;
_audit_creation_date             2019-01-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6

# start Validation Reply Form
_vrf_PLAT602_hb_1044-1_scale2    
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info  
RESPONSE: No residual density was found in this void, and any attempt to
generate a space group of higher symmetry to account
for a second molecule failed.
;
_vrf_PLAT973_hb_1044-1_scale2    
;
PROBLEM: Check Calcd Positive Resid. Density on       Rh1       2.27 eA-3  
RESPONSE: This corresponds to the anomalous scattering of the Cu radiation
on the heavy metals, rather than twinning or a misidenitifed metal. 
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H44 Br6 P4 Rh2'
_chemical_formula_sum            'C51 H44 Br6 P4 Rh2'
_chemical_formula_weight         1466.02
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh 0.0927 3.6045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           96
_space_group_name_H-M_alt        'P 43 21 2'
_space_group_name_Hall           'P 4nw 2abw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+3/4'
'y+1/2, -x+1/2, z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'x+1/2, -y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   15.3383(2)
_cell_length_b                   15.3383(2)
_cell_length_c                   25.9466(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6104.3(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11107
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      71.1750
_cell_measurement_theta_min      4.4670
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.192
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56198
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2840
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 -3 13 0.0651
-9 1 7 0.0588
-1 -9 -5 0.0333
1 9 5 0.0333
9 -1 -7 0.0588
-5 3 -13 0.0651

_exptl_crystal_size_max          0.155
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.067
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
5.0058 -3.0024 12.9945 0.0006 0.8345 -0.4923
-8.9978 0.9934 7.0086 -0.0156 0.3556 0.9344
-0.9981 -8.9951 -5.0115 0.9500 -0.0646 -0.0918
0.9981 8.9951 5.0115 -0.9500 0.0646 0.0918
8.9978 -0.9934 -7.0086 0.0156 -0.3556 -0.9344
-5.0058 3.0024 -12.9945 -0.0006 -0.8345 0.4923

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0930
_diffrn_reflns_av_unetI/netI     0.0508
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            41974
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.586
_diffrn_reflns_theta_max         66.586
_diffrn_reflns_theta_min         4.076
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -105.00  34.00   1.00    3.00    --  -35.78   0.00-120.00  139
  2  ω     23.00  89.00   1.00    3.00    --   35.78-125.00-180.00   66
  3  ω     23.00  89.00   1.00    3.00    --   35.78-125.00 -30.00   66
  4  ω     19.00 103.00   1.00    3.00    --   35.78  57.00-120.00   84
  5  ω      1.00  75.00   1.00    3.00    --   35.78 -99.00  30.00   74
  6  ω    -33.00  55.00   1.00    3.00    --   35.78 -38.00  30.00   88
  7  ω     91.00 176.00   1.00   30.00    --  108.91  61.00   0.00   85
  8  ω     41.00 136.00   1.00   30.00    --  108.91 -77.00  90.00   95
  9  ω     39.00 113.00   1.00   30.00    --  108.91-111.00  90.00   74
 10  ω     92.00 177.00   1.00   30.00    --  108.91  45.00-180.00   85
 11  ω     40.00 126.00   1.00   30.00    --  108.91 -45.00  30.00   86
 12  ω     39.00 113.00   1.00   30.00    --  108.91-111.00-120.00   74
 13  ω     40.00 126.00   1.00   30.00    --  108.91 -45.00-150.00   86
 14  ω     42.00 127.00   1.00   30.00    --  108.91 -61.00 -60.00   85
 15  ω     39.00 110.00   1.00   30.00    --  108.91 -95.00 -90.00   71
 16  ω     40.00 126.00   1.00   30.00    --  108.91 -45.00 150.00   86
 17  ω     40.00 178.00   1.00   30.00    --  108.91   0.00 150.00  138
 18  ω     19.00  91.00   1.00    3.00    --   35.78  57.00  60.00   72
 19  ω     19.00 103.00   1.00    3.00    --   35.78  57.00 120.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0199504000
_diffrn_orient_matrix_UB_12      -0.0954272000
_diffrn_orient_matrix_UB_13      -0.0143181000
_diffrn_orient_matrix_UB_21      0.0024748000
_diffrn_orient_matrix_UB_22      -0.0251091000
_diffrn_orient_matrix_UB_23      0.0574685000
_diffrn_orient_matrix_UB_31      -0.0983951000
_diffrn_orient_matrix_UB_32      0.0187089000
_diffrn_orient_matrix_UB_33      0.0043415000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.728
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                3779
_reflns_number_total             5386
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.856
_refine_diff_density_min         -0.792
_refine_diff_density_rms         0.234
_refine_ls_abs_structure_details 
;
 Flack x determined using 1279 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.032(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         5386
_refine_ls_number_restraints     414
_refine_ls_R_factor_all          0.1383
_refine_ls_R_factor_gt           0.0944
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1859P)²+65.9788P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2596
_refine_ls_wR_factor_ref         0.3215
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid bond restraints
 C42A, C41A, C46A, C45A, C44A, C43A
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C42B, C43B, C44B, C45B, C46B, C41B
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C15, C16, C11, C12, C13, C14
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C35B, C36B, C31B, C32B, C33B, C34B
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C33A, C32A, C31A, C36A, C35A, C34A
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C23B, C22B, C21B, C26B, C25B, C24B
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C23A, C24A, C25A, C26A, C21A, C22A
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
3. Uiso/Uaniso restraints and constraints
C42A \\sim C44A \\sim C45A \\sim C46A \\sim C41A \\sim C43A: within 1.7A with
sigma of 0.02 and sigma for terminal atoms of 0.04
C42B \\sim C43B \\sim C44B \\sim C45B \\sim C46B \\sim C41B: within 1.7A with
sigma of 0.02 and sigma for terminal atoms of 0.04
C15 \\sim C16 \\sim C11 \\sim C12 \\sim C13 \\sim C14: within 1.7A with sigma
of 0.02 and sigma for terminal atoms of 0.04
C36B \\sim C31B \\sim C32B \\sim C33B \\sim C34B \\sim C35B: within 1.7A with
sigma of 0.02 and sigma for terminal atoms of 0.04
C34A \\sim C33A \\sim C32A \\sim C31A \\sim C36A \\sim C35A: within 1.7A with
sigma of 0.02 and sigma for terminal atoms of 0.04
C24B \\sim C25B \\sim C26B \\sim C21B \\sim C22B \\sim C23B: within 1.7A with
sigma of 0.02 and sigma for terminal atoms of 0.04
C23A \\sim C24A \\sim C25A \\sim C26A \\sim C21A \\sim C22A: within 1.7A with
sigma of 0.02 and sigma for terminal atoms of 0.04
C1 \\sim Br1: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04
Uanis(C36B) \\sim Ueq, Uanis(C31B) \\sim Ueq, Uanis(C32B) \\sim Ueq,
Uanis(C33B) \\sim Ueq, Uanis(C34B) \\sim Ueq, Uanis(C35B) \\sim Ueq: with sigma
of 0.1 and sigma for terminal atoms of 0.2
Uanis(C34A) \\sim Ueq, Uanis(C33A) \\sim Ueq, Uanis(C32A) \\sim Ueq,
Uanis(C31A) \\sim Ueq, Uanis(C36A) \\sim Ueq, Uanis(C35A) \\sim Ueq: with sigma
of 0.1 and sigma for terminal atoms of 0.2
4. Others
 Sof(C35A)=Sof(H35A)=Sof(C34A)=Sof(H34A)=Sof(C33A)=Sof(H33A)=Sof(C32A)=
 Sof(H32A)=Sof(C31A)=Sof(C36A)=Sof(H36A)=1-FVAR(1)
 Sof(C35B)=Sof(H35B)=Sof(C34B)=Sof(H34B)=Sof(C33B)=Sof(H33B)=Sof(C32B)=
 Sof(H32B)=Sof(C31B)=Sof(C36B)=Sof(H36B)=FVAR(1)
 Sof(C22A)=Sof(H22A)=Sof(C21A)=Sof(C26A)=Sof(H26A)=Sof(C25A)=Sof(H25A)=
 Sof(C24A)=Sof(H24A)=Sof(C23A)=Sof(H23A)=1-FVAR(2)
 Sof(C24B)=Sof(H24B)=Sof(C23B)=Sof(H23B)=Sof(C22B)=Sof(H22B)=Sof(C21B)=
 Sof(C26B)=Sof(H26B)=Sof(C25B)=Sof(H25B)=FVAR(2)
 Fixed Sof: C43A(0.6) H43A(0.6) C44A(0.6) H44A(0.6) C45A(0.6) H45A(0.6)
 C46A(0.6) H46A(0.6) C41A(0.6) C42A(0.6) H42A(0.6) C44B(0.4) H44B(0.4)
 C45B(0.4) H45B(0.4) C46B(0.4) H46B(0.4) C41B(0.4) C42B(0.4) H42B(0.4)
 C43B(0.4) H43B(0.4)
5.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
5.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C15(H15), C16(H16), C12(H12), C24B(H24B), C23B(H23B),
 C22B(H22B), C26B(H26B), C25B(H25B), C35B(H35B), C34B(H34B), C33B(H33B),
 C32B(H32B), C36B(H36B), C43A(H43A), C44A(H44A), C45A(H45A), C46A(H46A),
 C42A(H42A), C44B(H44B), C45B(H45B), C46B(H46B), C42B(H42B), C43B(H43B),
 C35A(H35A), C34A(H34A), C33A(H33A), C32A(H32A), C36A(H36A), C22A(H22A),
 C26A(H26A), C25A(H25A), C24A(H24A), C23A(H23A)
5.c Fitted hexagon refined as free rotating group:
 C13(C14,C15,C16,C11,C12), C24B(C23B,C22B,C21B,C26B,C25B), C35B(C34B,C33B,C32B,
 C31B,C36B), C43A(C44A,C45A,C46A,C41A,C42A), C44B(C45B,C46B,C41B,C42B,C43B),
 C35A(C34A,C33A,C32A,C31A,C36A), C22A(C21A,C26A,C25A,C24A,C23A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.12096(14) 0.79465(13) 0.30108(8) 0.0589(6) Uani 1 1 d . . . . .
Br2 Br 0.2509(2) 0.7491(2) 0.250000 0.0825(14) Uani 1 2 d S T P . .
Br3 Br 0.0027(3) 0.8526(3) 0.35516(14) 0.0922(12) Uani 1 1 d . . . . .
Br1 Br 0.0283(2) 0.9717(2) 0.250000 0.0860(14) Uani 1 2 d S TU P . .
Br4 Br 0.1270(4) 0.6602(2) 0.36065(13) 0.0967(13) Uani 1 1 d . . . . .
P1 P 0.2184(4) 0.8785(5) 0.3527(2) 0.0591(15) Uani 1 1 d . . . . .
P2 P 0.2816(6) 0.9790(6) 0.2531(3) 0.078(2) Uani 1 1 d . . . . .
C2 C 0.239(2) 0.9862(18) 0.3176(12) 0.074(8) Uani 1 1 d . . . . .
H2A H 0.184810 1.018288 0.316281 0.089 Uiso 1 1 calc R . . . .
H2B H 0.279790 1.020214 0.338016 0.089 Uiso 1 1 calc R . . . .
C1 C 0.101(3) 0.899(3) 0.250000 0.087(13) Uani 1 2 d S TU P . .
C13 C 0.161(2) 1.0182(13) 0.4815(9) 0.132(10) Uani 1 1 d . U . A 1
H13 H 0.166321 1.075261 0.493154 0.159 Uiso 1 1 calc R . . A 1
C14 C 0.123(2) 0.9554(17) 0.5131(8) 0.137(10) Uani 1 1 d G U . A 1
H14 H 0.103897 0.970322 0.545927 0.165 Uiso 1 1 calc R . . A 1
C15 C 0.114(2) 0.8701(15) 0.4957(8) 0.117(9) Uani 1 1 d G U . A 1
H15 H 0.089427 0.828039 0.516821 0.141 Uiso 1 1 calc R . . A 1
C16 C 0.143(2) 0.8477(11) 0.4466(8) 0.101(8) Uani 1 1 d G U . A 1
H16 H 0.137380 0.790694 0.434944 0.122 Uiso 1 1 calc R . . A 1
C11 C 0.181(2) 0.9106(14) 0.4150(7) 0.095(8) Uani 1 1 d G U . A 1
C12 C 0.189(2) 0.9958(13) 0.4324(8) 0.118(9) Uani 1 1 d G U . A 1
H12 H 0.214275 1.037915 0.411276 0.142 Uiso 1 1 calc R . . A 1
C24B C 0.496(3) 0.794(6) 0.403(2) 0.082(16) Uani 0.47(12) 1 d . U . A 1
H24B H 0.550891 0.775777 0.414014 0.098 Uiso 0.47(12) 1 calc R . . A 1
C23B C 0.473(3) 0.881(5) 0.405(2) 0.085(15) Uani 0.47(12) 1 d G U . A 1
H23B H 0.512817 0.922052 0.417373 0.102 Uiso 0.47(12) 1 calc R . . A 1
C22B C 0.392(4) 0.908(4) 0.388(3) 0.080(14) Uani 0.47(12) 1 d G U . A 1
H22B H 0.376514 0.966643 0.388954 0.096 Uiso 0.47(12) 1 calc R . . A 1
C21B C 0.333(3) 0.847(4) 0.369(3) 0.070(14) Uani 0.47(12) 1 d G U . A 1
C26B C 0.356(4) 0.759(4) 0.367(2) 0.068(14) Uani 0.47(12) 1 d G U . A 1
H26B H 0.316356 0.718687 0.353817 0.082 Uiso 0.47(12) 1 calc R . . A 1
C25B C 0.437(4) 0.733(4) 0.384(2) 0.074(15) Uani 0.47(12) 1 d G U . A 1
H25B H 0.452659 0.674094 0.382236 0.088 Uiso 0.47(12) 1 calc R . . A 1
C35B C 0.525(3) 0.853(4) 0.2736(18) 0.101(15) Uani 0.56(7) 1 d . U . B 1
H35B H 0.549402 0.797482 0.270150 0.121 Uiso 0.56(7) 1 calc R . . B 1
C34B C 0.5749(19) 0.921(4) 0.2936(17) 0.102(15) Uani 0.56(7) 1 d G U . B 1
H34B H 0.632287 0.910765 0.303460 0.123 Uiso 0.56(7) 1 calc R . . B 1
C33B C 0.539(3) 1.003(4) 0.2987(18) 0.104(15) Uani 0.56(7) 1 d G U . B 1
H33B H 0.571905 1.048677 0.312070 0.125 Uiso 0.56(7) 1 calc R . . B 1
C32B C 0.453(3) 1.018(3) 0.284(2) 0.096(14) Uani 0.56(7) 1 d G U . B 1
H32B H 0.428637 1.073307 0.287371 0.115 Uiso 0.56(7) 1 calc R . . B 1
C31B C 0.403(2) 0.950(4) 0.264(2) 0.092(14) Uani 0.56(7) 1 d G U . B 1
C36B C 0.439(2) 0.868(4) 0.259(2) 0.095(14) Uani 0.56(7) 1 d G U . B 1
H36B H 0.406131 0.822112 0.245450 0.114 Uiso 0.56(7) 1 calc R . . B 1
C43A C 0.323(4) 1.182(3) 0.1670(16) 0.106(13) Uani 0.6 1 d . U . B 2
H43A H 0.355515 1.196076 0.137808 0.127 Uiso 0.6 1 calc R . . B 2
C44A C 0.272(4) 1.246(2) 0.1905(17) 0.108(13) Uani 0.6 1 d G U . B 2
H44A H 0.270162 1.301942 0.176955 0.130 Uiso 0.6 1 calc R . . B 2
C45A C 0.224(3) 1.225(3) 0.2341(18) 0.104(13) Uani 0.6 1 d G U . B 2
H45A H 0.189308 1.267758 0.249770 0.125 Uiso 0.6 1 calc R . . B 2
C46A C 0.226(3) 1.141(3) 0.2542(17) 0.099(13) Uani 0.6 1 d G U . B 2
H46A H 0.193807 1.127708 0.283438 0.119 Uiso 0.6 1 calc R . . B 2
C41A C 0.277(4) 1.078(2) 0.2308(19) 0.094(13) Uani 0.6 1 d G U . B 2
C42A C 0.326(3) 1.098(3) 0.1872(19) 0.100(13) Uani 0.6 1 d G U . B 2
H42A H 0.360014 1.056023 0.171477 0.120 Uiso 0.6 1 calc R . . B 2
C44B C 0.208(5) 1.262(3) 0.189(2) 0.093(16) Uani 0.4 1 d . U . B 1
H44B H 0.192791 1.315151 0.173555 0.112 Uiso 0.4 1 calc R . . B 1
C45B C 0.165(5) 1.233(3) 0.232(2) 0.087(16) Uani 0.4 1 d G U . B 1
H45B H 0.120471 1.267161 0.246783 0.105 Uiso 0.4 1 calc R . . B 1
C46B C 0.187(5) 1.154(3) 0.255(2) 0.085(16) Uani 0.4 1 d G U . B 1
H46B H 0.158206 1.135017 0.284133 0.102 Uiso 0.4 1 calc R . . B 1
C41B C 0.253(5) 1.104(3) 0.233(2) 0.085(16) Uani 0.4 1 d G U . B 1
C42B C 0.296(5) 1.133(4) 0.189(2) 0.092(16) Uani 0.4 1 d G U . B 1
H42B H 0.340581 1.098847 0.175026 0.110 Uiso 0.4 1 calc R . . B 1
C43B C 0.274(5) 1.212(3) 0.167(2) 0.093(16) Uani 0.4 1 d G U . B 1
H43B H 0.302847 1.230993 0.137676 0.111 Uiso 0.4 1 calc R . . B 1
C35A C 0.531(3) 0.920(5) 0.267(2) 0.098(17) Uani 0.44(7) 1 d . U . B 2
H35A H 0.565935 0.870405 0.263724 0.118 Uiso 0.44(7) 1 calc R . . B 2
C34A C 0.568(3) 0.999(5) 0.282(2) 0.105(17) Uani 0.44(7) 1 d G U . B 2
H34A H 0.627905 1.001705 0.288792 0.126 Uiso 0.44(7) 1 calc R . . B 2
C33A C 0.517(4) 1.073(5) 0.287(2) 0.106(17) Uani 0.44(7) 1 d G U . B 2
H33A H 0.541578 1.125148 0.296887 0.127 Uiso 0.44(7) 1 calc R . . B 2
C32A C 0.428(4) 1.068(4) 0.277(3) 0.101(16) Uani 0.44(7) 1 d G U . B 2
H32A H 0.393281 1.117292 0.279914 0.121 Uiso 0.44(7) 1 calc R . . B 2
C31A C 0.391(3) 0.989(5) 0.262(3) 0.093(16) Uani 0.44(7) 1 d G U . B 2
C36A C 0.442(3) 0.915(4) 0.257(3) 0.097(16) Uani 0.44(7) 1 d G U . B 2
H36A H 0.417636 0.862549 0.246751 0.116 Uiso 0.44(7) 1 calc R . . B 2
C22A C 0.389(4) 0.871(5) 0.392(3) 0.094(17) Uani 0.53(12) 1 d . U . A 2
H22A H 0.380551 0.930758 0.395939 0.112 Uiso 0.53(12) 1 calc R . . A 2
C21A C 0.322(3) 0.820(5) 0.372(3) 0.088(17) Uani 0.53(12) 1 d G U . A 2
C26A C 0.334(4) 0.731(4) 0.366(3) 0.088(16) Uani 0.53(12) 1 d G U . A 2
H26A H 0.288959 0.696240 0.353121 0.106 Uiso 0.53(12) 1 calc R . . A 2
C25A C 0.413(4) 0.693(5) 0.380(2) 0.089(17) Uani 0.53(12) 1 d G U . A 2
H25A H 0.420952 0.632935 0.375618 0.107 Uiso 0.53(12) 1 calc R . . A 2
C24A C 0.480(3) 0.744(6) 0.399(2) 0.097(17) Uani 0.53(12) 1 d G U . A 2
H24A H 0.532745 0.718540 0.408275 0.117 Uiso 0.53(12) 1 calc R . . A 2
C23A C 0.468(3) 0.833(6) 0.405(2) 0.097(17) Uani 0.53(12) 1 d G U . A 2
H23A H 0.512546 0.867452 0.418436 0.116 Uiso 0.53(12) 1 calc R . . A 2


_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 Br2 2.493(4) . ?
Rh1 Br3 2.459(4) . ?
Rh1 Br4 2.579(4) . ?
Rh1 P1 2.384(7) . ?
Rh1 P2 2.387(8) 8_665 ?
Rh1 C1 2.10(4) . ?
Br1 C1 1.57(6) . ?
P1 C2 1.91(3) . ?
P1 C11 1.786(16) . ?
P1 C21B 1.87(4) . ?
P1 C21A 1.89(4) . ?
P2 C2 1.80(3) . ?
P2 C31B 1.94(4) . ?
P2 C41A 1.63(4) . ?
P2 C41B 2.03(4) . ?
P2 C31A 1.70(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C13 H13 0.9300 . ?
C13 C14 1.3900 . ?
C13 C12 1.3900 . ?
C14 H14 0.9300 . ?
C14 C15 1.3900 . ?
C15 H15 0.9300 . ?
C15 C16 1.3900 . ?
C16 H16 0.9300 . ?
C16 C11 1.3900 . ?
C11 C12 1.3900 . ?
C12 H12 0.9300 . ?
C24B H24B 0.9300 . ?
C24B C23B 1.3900 . ?
C24B C25B 1.3900 . ?
C23B H23B 0.9300 . ?
C23B C22B 1.3900 . ?
C22B H22B 0.9300 . ?
C22B C21B 1.3900 . ?
C21B C26B 1.3900 . ?
C26B H26B 0.9300 . ?
C26B C25B 1.3900 . ?
C25B H25B 0.9300 . ?
C35B H35B 0.9300 . ?
C35B C34B 1.3900 . ?
C35B C36B 1.3900 . ?
C34B H34B 0.9300 . ?
C34B C33B 1.3900 . ?
C33B H33B 0.9300 . ?
C33B C32B 1.3900 . ?
C32B H32B 0.9300 . ?
C32B C31B 1.3900 . ?
C31B C36B 1.3900 . ?
C36B H36B 0.9300 . ?
C43A H43A 0.9300 . ?
C43A C44A 1.3900 . ?
C43A C42A 1.3900 . ?
C44A H44A 0.9300 . ?
C44A C45A 1.3900 . ?
C45A H45A 0.9300 . ?
C45A C46A 1.3900 . ?
C46A H46A 0.9300 . ?
C46A C41A 1.3900 . ?
C41A C42A 1.3900 . ?
C42A H42A 0.9300 . ?
C44B H44B 0.9300 . ?
C44B C45B 1.3900 . ?
C44B C43B 1.3900 . ?
C45B H45B 0.9300 . ?
C45B C46B 1.3900 . ?
C46B H46B 0.9300 . ?
C46B C41B 1.3900 . ?
C41B C42B 1.3900 . ?
C42B H42B 0.9300 . ?
C42B C43B 1.3900 . ?
C43B H43B 0.9300 . ?
C35A H35A 0.9300 . ?
C35A C34A 1.3900 . ?
C35A C36A 1.3900 . ?
C34A H34A 0.9300 . ?
C34A C33A 1.3900 . ?
C33A H33A 0.9300 . ?
C33A C32A 1.3900 . ?
C32A H32A 0.9300 . ?
C32A C31A 1.3900 . ?
C31A C36A 1.3900 . ?
C36A H36A 0.9300 . ?
C22A H22A 0.9300 . ?
C22A C21A 1.3900 . ?
C22A C23A 1.3900 . ?
C21A C26A 1.3900 . ?
C26A H26A 0.9300 . ?
C26A C25A 1.3900 . ?
C25A H25A 0.9300 . ?
C25A C24A 1.3900 . ?
C24A H24A 0.9300 . ?
C24A C23A 1.3900 . ?
C23A H23A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br2 Rh1 Br4 93.78(14) . . ?
Br3 Rh1 Br2 173.74(14) . . ?
Br3 Rh1 Br4 88.48(16) . . ?
P1 Rh1 Br2 87.07(18) . . ?
P1 Rh1 Br3 86.9(2) . . ?
P1 Rh1 Br4 94.1(2) . . ?
P1 Rh1 P2 176.6(3) . 8_665 ?
P2 Rh1 Br2 93.6(2) 8_665 . ?
P2 Rh1 Br3 92.3(3) 8_665 . ?
P2 Rh1 Br4 89.1(2) 8_665 . ?
C1 Rh1 Br2 89.8(13) . . ?
C1 Rh1 Br3 88.6(13) . . ?
C1 Rh1 Br4 173.0(7) . . ?
C1 Rh1 P1 92.02(19) . . ?
C1 Rh1 P2 84.7(2) . 8_665 ?
Rh1 Br2 Rh1 80.48(15) . 8_665 ?
C2 P1 Rh1 107.6(9) . . ?
C11 P1 Rh1 117.0(9) . . ?
C11 P1 C2 104.3(12) . . ?
C11 P1 C21B 100(2) . . ?
C21B P1 Rh1 125(2) . . ?
C21B P1 C2 100(2) . . ?
C21A P1 Rh1 114.8(19) . . ?
C21A P1 C2 114(3) . . ?
C2 P2 Rh1 114.3(9) . 8_665 ?
C2 P2 C31B 103(2) . . ?
C2 P2 C41B 95.8(19) . . ?
C31B P2 Rh1 114.2(15) . 8_665 ?
C31B P2 C41B 117(3) . . ?
C41A P2 Rh1 112(2) . 8_665 ?
C41A P2 C2 105(2) . . ?
C41A P2 C31A 90(3) . . ?
C41B P2 Rh1 111(2) . 8_665 ?
C31A P2 Rh1 128(2) . 8_665 ?
C31A P2 C2 103(3) . . ?
P1 C2 H2A 108.1 . . ?
P1 C2 H2B 108.1 . . ?
P2 C2 P1 116.8(15) . . ?
P2 C2 H2A 108.1 . . ?
P2 C2 H2B 108.1 . . ?
H2A C2 H2B 107.3 . . ?
Rh1 C1 Rh1 100(3) . 8_665 ?
Br1 C1 Rh1 130.0(13) . . ?
Br1 C1 Rh1 130.0(13) . 8_665 ?
C14 C13 H13 120.0 . . ?
C14 C13 C12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.0 . . ?
C11 C16 C15 120.0 . . ?
C11 C16 H16 120.0 . . ?
C16 C11 P1 118.5(12) . . ?
C16 C11 C12 120.0 . . ?
C12 C11 P1 121.5(12) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12 120.0 . . ?
C23B C24B H24B 120.0 . . ?
C23B C24B C25B 120.0 . . ?
C25B C24B H24B 120.0 . . ?
C24B C23B H23B 120.0 . . ?
C22B C23B C24B 120.0 . . ?
C22B C23B H23B 120.0 . . ?
C23B C22B H22B 120.0 . . ?
C23B C22B C21B 120.0 . . ?
C21B C22B H22B 120.0 . . ?
C22B C21B P1 121(3) . . ?
C26B C21B P1 119(3) . . ?
C26B C21B C22B 120.0 . . ?
C21B C26B H26B 120.0 . . ?
C25B C26B C21B 120.0 . . ?
C25B C26B H26B 120.0 . . ?
C24B C25B H25B 120.0 . . ?
C26B C25B C24B 120.0 . . ?
C26B C25B H25B 120.0 . . ?
C34B C35B H35B 120.0 . . ?
C34B C35B C36B 120.0 . . ?
C36B C35B H35B 120.0 . . ?
C35B C34B H34B 120.0 . . ?
C33B C34B C35B 120.0 . . ?
C33B C34B H34B 120.0 . . ?
C34B C33B H33B 120.0 . . ?
C32B C33B C34B 120.0 . . ?
C32B C33B H33B 120.0 . . ?
C33B C32B H32B 120.0 . . ?
C33B C32B C31B 120.0 . . ?
C31B C32B H32B 120.0 . . ?
C32B C31B P2 114(2) . . ?
C36B C31B P2 125(2) . . ?
C36B C31B C32B 120.0 . . ?
C35B C36B H36B 120.0 . . ?
C31B C36B C35B 120.0 . . ?
C31B C36B H36B 120.0 . . ?
C44A C43A H43A 120.0 . . ?
C44A C43A C42A 120.0 . . ?
C42A C43A H43A 120.0 . . ?
C43A C44A H44A 120.0 . . ?
C43A C44A C45A 120.0 . . ?
C45A C44A H44A 120.0 . . ?
C44A C45A H45A 120.0 . . ?
C46A C45A C44A 120.0 . . ?
C46A C45A H45A 120.0 . . ?
C45A C46A H46A 120.0 . . ?
C41A C46A C45A 120.0 . . ?
C41A C46A H46A 120.0 . . ?
C46A C41A P2 121(3) . . ?
C46A C41A C42A 120.0 . . ?
C42A C41A P2 119(3) . . ?
C43A C42A H42A 120.0 . . ?
C41A C42A C43A 120.0 . . ?
C41A C42A H42A 120.0 . . ?
C45B C44B H44B 120.0 . . ?
C45B C44B C43B 120.0 . . ?
C43B C44B H44B 120.0 . . ?
C44B C45B H45B 120.0 . . ?
C46B C45B C44B 120.0 . . ?
C46B C45B H45B 120.0 . . ?
C45B C46B H46B 120.0 . . ?
C41B C46B C45B 120.0 . . ?
C41B C46B H46B 120.0 . . ?
C46B C41B P2 125(3) . . ?
C46B C41B C42B 120.0 . . ?
C42B C41B P2 114(3) . . ?
C41B C42B H42B 120.0 . . ?
C43B C42B C41B 120.0 . . ?
C43B C42B H42B 120.0 . . ?
C44B C43B H43B 120.0 . . ?
C42B C43B C44B 120.0 . . ?
C42B C43B H43B 120.0 . . ?
C34A C35A H35A 120.0 . . ?
C34A C35A C36A 120.0 . . ?
C36A C35A H35A 120.0 . . ?
C35A C34A H34A 120.0 . . ?
C33A C34A C35A 120.0 . . ?
C33A C34A H34A 120.0 . . ?
C34A C33A H33A 120.0 . . ?
C32A C33A C34A 120.0 . . ?
C32A C33A H33A 120.0 . . ?
C33A C32A H32A 120.0 . . ?
C33A C32A C31A 120.0 . . ?
C31A C32A H32A 120.0 . . ?
C32A C31A P2 121(4) . . ?
C36A C31A P2 118(4) . . ?
C36A C31A C32A 120.0 . . ?
C35A C36A H36A 120.0 . . ?
C31A C36A C35A 120.0 . . ?
C31A C36A H36A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
C21A C22A C23A 120.0 . . ?
C23A C22A H22A 120.0 . . ?
C22A C21A P1 117(3) . . ?
C22A C21A C26A 120.0 . . ?
C26A C21A P1 123(3) . . ?
C21A C26A H26A 120.0 . . ?
C25A C26A C21A 120.0 . . ?
C25A C26A H26A 120.0 . . ?
C26A C25A H25A 120.0 . . ?
C24A C25A C26A 120.0 . . ?
C24A C25A H25A 120.0 . . ?
C25A C24A H24A 120.0 . . ?
C25A C24A C23A 120.0 . . ?
C23A C24A H24A 120.0 . . ?
C22A C23A H23A 120.0 . . ?
C24A C23A C22A 120.00(5) . . ?
C24A C23A H23A 120.0 . . ?


_ins_header                      
;
TITL HB_1044-1_scale2 in P4(1)2(1)2 
REM P4(1)2(1)2 (#92 in standard setting)
CELL 1.54184  15.338308  15.338308  25.946565  90.0000  90.0000  90.0000
ZERR    5.00   0.000202   0.000202   0.000537   0.0000   0.0000   0.0000
LATT -1
SYMM -x,-y, z+1/2 
SYMM -y+1/2, x+1/2, z+1/4 
SYMM  y+1/2,-x+1/2, z+3/4 
SYMM -x+1/2, y+1/2,-z+1/4 
SYMM  x+1/2,-y+1/2,-z+3/4 
SYMM  y, x,-z 
SYMM -y,-x,-z+1/2 
SFAC C H P Br Rh
UNIT 255.00 220.00 20.00 30.00 10.00
TREF
HKLF 4
END
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.573
_oxdiff_exptl_absorpt_empirical_full_min 0.686
####################################################################### 
# 
# 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_hb_1042-1_scale
_database_code_depnum_ccdc_archive 'CCDC 1880642'
_audit_update_record             
;
2019-01-07 deposited with the CCDC.
2019-01-11 downloaded from the CCDC.
;
_audit_creation_date             2019-01-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
# start Validation Reply Form
_vrf_PLAT973_hb_1042-1_scale     
;
PROBLEM: Check Calcd Positive Resid. Density on       Rh1       2.44 eA-3  
RESPONSE: This density corresponds to anomalous scattering of Cu radiation
on the rhodium centres, rather than twinning or misidentification.
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H44 Cl6 P4 Rh2, C H Cl3'
_chemical_formula_sum            'C52 H45 Cl9 P4 Rh2'
_chemical_formula_weight         1318.63
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.9452(5)
_cell_length_b                   14.1036(7)
_cell_length_c                   23.4931(8)
_cell_angle_alpha                81.467(4)
_cell_angle_beta                 76.544(3)
_cell_angle_gamma                69.731(4)
_cell_volume                     3299.5(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    15083
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      28.7160
_cell_measurement_theta_min      3.6730
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.991
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57347
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear red'
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1320
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 7 31 0.1991
0 -7 -31 0.1991
-15 -9 -17 0.3540
15 9 17 0.3540
0 -18 3 0.1453
0 18 -3 0.1453
-11 -18 -8 0.3047
1 -1 -32 0.1759
1 2 33 0.1987

_exptl_crystal_size_max          0.885
_exptl_crystal_size_mid          0.414
_exptl_crystal_size_min          0.291
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0065 6.9617 31.0192 -0.2351 -0.9601 0.2051
0.0065 -6.9617 -31.0192 0.2351 0.9601 -0.2051
-14.9854 -8.9642 -17.0024 0.0091 0.1086 -1.0142
14.9854 8.9642 17.0024 -0.0091 -0.1086 1.0142
-0.0116 -17.9957 2.9539 0.9754 -0.0380 -0.0655
0.0116 17.9957 -2.9539 -0.9754 0.0380 0.0655
-10.9975 -17.9739 -8.0309 0.6359 -0.0222 -0.7709
1.0094 -0.9640 -32.0053 -0.0636 1.0016 -0.1248
0.9890 1.9608 33.0050 0.0674 -0.9771 0.2520

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1221
_diffrn_reflns_av_unetI/netI     0.1092
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.892
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            70868
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.892
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.376
_diffrn_reflns_theta_min         3.247
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.892
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -1.00  83.00   1.00    6.00    --   15.57  57.00 120.00   84
  2  ω     -1.00  83.00   1.00    6.00    --   15.57  57.00-150.00   84
  3  ω    -52.00  32.00   1.00    6.00    --   15.57 -57.00-150.00   84
  4  ω     -1.00  83.00   1.00    6.00    --   15.57  57.00  60.00   84
  5  ω    -11.00  83.00   1.00    6.00    --   15.57  77.00 -30.00   94
  6  ω     -8.00  62.00   1.00    6.00    --   15.57-113.00  52.00   70
  7  ω     35.00  88.00   1.00    6.00    --   15.57 178.00  30.00   53
  8  ω     -3.00  85.00   1.00    6.00    --   15.57  38.00 -60.00   88
  9  ω     35.00  88.00   1.00    6.00    --   15.57 178.00-150.00   53
 10  ω    -20.00  55.00   1.00    6.00    --   15.57 -99.00 -60.00   75
 11  ω    -20.00  55.00   1.00    6.00    --   15.57 -99.00 120.00   75
 12  ω    -52.00  32.00   1.00    6.00    --   15.57 -57.00 -30.00   84
 13  ω    -63.00 -13.00   1.00    6.00    --  -16.67 113.00 143.00   50
 14  ω    -20.00   5.00   1.00    6.00    --   15.57 -99.00-180.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0263631000
_diffrn_orient_matrix_UB_12      -0.0534916000
_diffrn_orient_matrix_UB_13      0.0044309000
_diffrn_orient_matrix_UB_21      0.0288519000
_diffrn_orient_matrix_UB_22      -0.0028817000
_diffrn_orient_matrix_UB_23      -0.0302985000
_diffrn_orient_matrix_UB_31      0.0586059000
_diffrn_orient_matrix_UB_32      0.0045247000
_diffrn_orient_matrix_UB_33      0.0056102000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9963
_reflns_number_total             16210
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.840
_refine_diff_density_min         -1.007
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     592
_refine_ls_number_reflns         16210
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.1193
_refine_ls_R_factor_gt           0.0798
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0992P)²+1.6737P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1969
_refine_ls_wR_factor_ref         0.2233
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid bond restraints
 C71, C72, C73, C74, C75, C76
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
3. Uiso/Uaniso restraints and constraints
C71 \\sim C72 \\sim C73 \\sim C74 \\sim C75 \\sim C76: within 1.7A with sigma
of 0.02 and sigma for terminal atoms of 0.04
Uanis(C71) \\sim Ueq, Uanis(C72) \\sim Ueq, Uanis(C73) \\sim Ueq, Uanis(C74)
\\sim Ueq, Uanis(C75) \\sim Ueq, Uanis(C76) \\sim Ueq: with sigma of 0.05 and
sigma for terminal atoms of 0.1
4.a Ternary CH refined with riding coordinates:
 C101(H101)
4.b Secondary CH2 refined with riding coordinates:
 C91(H91A,H91B), C92(H92A,H92B)
4.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C13(H13), C14(H14), C15(H15), C16(H16), C22(H22), C23(H23),
 C24(H24), C25(H25), C26(H26), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36),
  C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C52(H52), C53(H53),
 C54(H54), C55(H55), C56(H56), C62(H62), C63(H63), C64(H64), C65(H65), C66(H66),
  C76(H76), C72(H72), C73(H73), C74(H74), C75(H75), C82(H82), C83(H83),
 C84(H84), C85(H85), C86(H86)
4.d Fitted hexagon refined as free rotating group:
 C76(C71,C72,C73,C74,C75)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.18562(4) 0.55944(3) 0.20202(2) 0.02464(13) Uani 1 1 d . . . . .
Rh2 Rh 0.32645(5) 0.40634(4) 0.29952(2) 0.03251(14) Uani 1 1 d . . . . .
Cl1 Cl 0.00992(15) 0.49029(14) 0.31797(7) 0.0493(4) Uani 1 1 d . . . . .
Cl2 Cl 0.41571(12) 0.47828(10) 0.20726(6) 0.0277(3) Uani 1 1 d . . . . .
Cl3 Cl 0.23860(14) 0.64648(12) 0.10622(6) 0.0354(3) Uani 1 1 d . . . . .
Cl4 Cl -0.03688(13) 0.63756(12) 0.20010(7) 0.0356(3) Uani 1 1 d . . . . .
Cl5 Cl 0.5440(2) 0.31180(15) 0.32383(9) 0.0682(6) Uani 1 1 d . . . . .
Cl6 Cl 0.2296(2) 0.33699(13) 0.38635(7) 0.0527(5) Uani 1 1 d . . . . .
P1 P 0.18150(13) 0.69855(11) 0.24963(6) 0.0261(3) Uani 1 1 d . . . . .
P2 P 0.31532(13) 0.54738(12) 0.34732(6) 0.0270(3) Uani 1 1 d . . . . .
P3 P 0.18280(13) 0.41809(11) 0.15837(6) 0.0250(3) Uani 1 1 d . . . . .
P4 P 0.33802(17) 0.26708(12) 0.25031(6) 0.0347(4) Uani 1 1 d . . . . .
C1 C 0.1583(6) 0.4873(4) 0.2769(2) 0.0352(14) Uani 1 1 d . . . . .
C11 C -0.0722(8) 0.8304(7) 0.2993(4) 0.081(3) Uani 1 1 d . . . . .
H11 H -0.061056 0.794493 0.335301 0.098 Uiso 1 1 calc R . . . .
C12 C 0.0282(6) 0.8065(5) 0.2509(3) 0.0407(15) Uani 1 1 d . . . . .
C13 C 0.0076(6) 0.8589(5) 0.1982(3) 0.0477(17) Uani 1 1 d . . . . .
H13 H 0.072183 0.840938 0.164558 0.057 Uiso 1 1 calc R . . . .
C14 C -0.1074(7) 0.9378(6) 0.1946(3) 0.058(2) Uani 1 1 d . . . . .
H14 H -0.119111 0.973972 0.158672 0.070 Uiso 1 1 calc R . . . .
C15 C -0.2029(9) 0.9633(8) 0.2423(4) 0.100(4) Uani 1 1 d . . . . .
H15 H -0.278853 1.018887 0.240006 0.120 Uiso 1 1 calc R . . . .
C16 C -0.1880(9) 0.9065(8) 0.2947(4) 0.114(5) Uani 1 1 d . . . . .
H16 H -0.257214 0.920181 0.327133 0.136 Uiso 1 1 calc R . . . .
C21 C 0.3142(6) 0.7560(5) 0.2247(3) 0.0359(14) Uani 1 1 d . . . . .
C22 C 0.3035(9) 0.8410(6) 0.2506(3) 0.056(2) Uani 1 1 d . . . . .
H22 H 0.228547 0.869680 0.278538 0.068 Uiso 1 1 calc R . . . .
C23 C 0.4034(9) 0.8829(6) 0.2352(4) 0.062(2) Uani 1 1 d . . . . .
H23 H 0.396115 0.939490 0.253299 0.074 Uiso 1 1 calc R . . . .
C24 C 0.5122(9) 0.8437(7) 0.1942(4) 0.063(2) Uani 1 1 d . . . . .
H24 H 0.578933 0.873274 0.184215 0.075 Uiso 1 1 calc R . . . .
C25 C 0.5246(7) 0.7601(6) 0.1671(4) 0.059(2) Uani 1 1 d . . . . .
H25 H 0.599711 0.731932 0.139169 0.071 Uiso 1 1 calc R . . . .
C26 C 0.4218(6) 0.7181(5) 0.1825(3) 0.0471(17) Uani 1 1 d . . . . .
H26 H 0.427511 0.662999 0.163400 0.057 Uiso 1 1 calc R . . . .
C31 C 0.4596(5) 0.5926(5) 0.3329(3) 0.0366(14) Uani 1 1 d . . . . .
C32 C 0.5747(6) 0.5470(6) 0.2953(3) 0.0498(19) Uani 1 1 d . . . . .
H32 H 0.582490 0.490777 0.276698 0.060 Uiso 1 1 calc R . . . .
C33 C 0.6792(7) 0.5848(7) 0.2851(3) 0.067(3) Uani 1 1 d . . . . .
H33 H 0.757921 0.553048 0.260028 0.080 Uiso 1 1 calc R . . . .
C34 C 0.6682(6) 0.6678(6) 0.3113(3) 0.0518(19) Uani 1 1 d . . . . .
H34 H 0.736766 0.695401 0.302754 0.062 Uiso 1 1 calc R . . . .
C35 C 0.5520(7) 0.7107(6) 0.3512(3) 0.0536(19) Uani 1 1 d . . . . .
H35 H 0.544750 0.765444 0.370936 0.064 Uiso 1 1 calc R . . . .
C36 C 0.4474(6) 0.6729(5) 0.3617(3) 0.0445(16) Uani 1 1 d . . . . .
H36 H 0.369801 0.701980 0.388193 0.053 Uiso 1 1 calc R . . . .
C41 C 0.2740(6) 0.5325(5) 0.4268(2) 0.0340(13) Uani 1 1 d . . . . .
C42 C 0.3768(6) 0.4761(5) 0.4555(3) 0.0460(17) Uani 1 1 d . . . . .
H42 H 0.462186 0.450494 0.433681 0.055 Uiso 1 1 calc R . . . .
C43 C 0.3548(7) 0.4574(6) 0.5152(3) 0.059(2) Uani 1 1 d . . . . .
H43 H 0.423801 0.417708 0.533896 0.071 Uiso 1 1 calc R . . . .
C44 C 0.2299(7) 0.4980(7) 0.5469(3) 0.059(2) Uani 1 1 d . . . . .
H44 H 0.215820 0.489652 0.587690 0.071 Uiso 1 1 calc R . . . .
C45 C 0.1249(7) 0.5508(7) 0.5202(3) 0.077(3) Uani 1 1 d . . . . .
H45 H 0.039300 0.573983 0.542214 0.092 Uiso 1 1 calc R . . . .
C46 C 0.1492(6) 0.5691(6) 0.4592(3) 0.0519(19) Uani 1 1 d . . . . .
H46 H 0.079348 0.606596 0.440444 0.062 Uiso 1 1 calc R . . . .
C51 C 0.0245(5) 0.4369(5) 0.1385(3) 0.0357(14) Uani 1 1 d . . . . .
C52 C -0.0032(6) 0.4993(5) 0.0896(3) 0.0465(17) Uani 1 1 d . . . . .
H52 H 0.060430 0.526318 0.066936 0.056 Uiso 1 1 calc R . . . .
C53 C -0.1272(7) 0.5236(6) 0.0727(4) 0.058(2) Uani 1 1 d . . . . .
H53 H -0.143512 0.564750 0.038692 0.069 Uiso 1 1 calc R . . . .
C54 C -0.2207(7) 0.4876(7) 0.1056(4) 0.069(3) Uani 1 1 d . . . . .
H54 H -0.302795 0.504793 0.094868 0.083 Uiso 1 1 calc R . . . .
C55 C -0.1959(8) 0.4251(8) 0.1552(4) 0.071(3) Uani 1 1 d . . . . .
H55 H -0.260974 0.399468 0.177799 0.086 Uiso 1 1 calc R . . . .
C56 C -0.0728(6) 0.3997(6) 0.1722(3) 0.0515(19) Uani 1 1 d . . . . .
H56 H -0.056856 0.357786 0.205996 0.062 Uiso 1 1 calc R . . . .
C61 C 0.3051(5) 0.3726(4) 0.0930(2) 0.0295(12) Uani 1 1 d . . . . .
C62 C 0.2870(6) 0.3017(5) 0.0623(3) 0.0374(14) Uani 1 1 d . . . . .
H62 H 0.214191 0.279141 0.075749 0.045 Uiso 1 1 calc R . . . .
C63 C 0.3770(7) 0.2655(5) 0.0122(3) 0.0447(16) Uani 1 1 d . . . . .
H63 H 0.363683 0.219817 -0.008576 0.054 Uiso 1 1 calc R . . . .
C64 C 0.4863(6) 0.2971(5) -0.0070(3) 0.0415(15) Uani 1 1 d . . . . .
H64 H 0.547288 0.271671 -0.040458 0.050 Uiso 1 1 calc R . . . .
C65 C 0.5068(6) 0.3663(5) 0.0228(3) 0.0394(15) Uani 1 1 d . . . . .
H65 H 0.581146 0.387057 0.009427 0.047 Uiso 1 1 calc R . . . .
C66 C 0.4154(5) 0.4048(4) 0.0730(2) 0.0319(13) Uani 1 1 d . . . . .
H66 H 0.428245 0.451760 0.092920 0.038 Uiso 1 1 calc R . . . .
C76 C 0.4277(6) 0.1011(4) 0.3254(2) 0.092(2) Uani 1 1 d . U . . .
H76 H 0.505309 0.117925 0.316329 0.111 Uiso 1 1 calc R . . . .
C71 C 0.3212(6) 0.1570(3) 0.2987(2) 0.0612(18) Uani 1 1 d G U . . .
C72 C 0.2051(5) 0.1318(4) 0.3123(2) 0.093(3) Uani 1 1 d G U . . .
H72 H 0.133871 0.169153 0.294361 0.112 Uiso 1 1 calc R . . . .
C73 C 0.1956(7) 0.0507(5) 0.3526(3) 0.110(3) Uani 1 1 d G U . . .
H73 H 0.117907 0.033807 0.361684 0.132 Uiso 1 1 calc R . . . .
C74 C 0.3020(9) -0.0052(4) 0.3793(2) 0.120(3) Uani 1 1 d G U . . .
H74 H 0.295643 -0.059480 0.406330 0.144 Uiso 1 1 calc R . . . .
C75 C 0.4181(7) 0.0200(4) 0.3658(2) 0.108(3) Uani 1 1 d G U . . .
H75 H 0.489345 -0.017423 0.383654 0.130 Uiso 1 1 calc R . . . .
C81 C 0.4853(6) 0.2125(5) 0.1948(3) 0.0411(16) Uani 1 1 d . . . . .
C82 C 0.4810(7) 0.1424(5) 0.1597(3) 0.0485(17) Uani 1 1 d . . . . .
H82 H 0.406103 0.122271 0.166341 0.058 Uiso 1 1 calc R . . . .
C83 C 0.5861(7) 0.1030(6) 0.1155(3) 0.058(2) Uani 1 1 d . . . . .
H83 H 0.582366 0.056327 0.092366 0.070 Uiso 1 1 calc R . . . .
C84 C 0.6981(8) 0.1329(6) 0.1053(3) 0.064(2) Uani 1 1 d . . . . .
H84 H 0.768360 0.107467 0.074669 0.076 Uiso 1 1 calc R . . . .
C85 C 0.7056(7) 0.1990(6) 0.1396(3) 0.0562(19) Uani 1 1 d . . . . .
H85 H 0.782587 0.216310 0.133233 0.067 Uiso 1 1 calc R . . . .
C86 C 0.5996(7) 0.2418(6) 0.1847(3) 0.0509(18) Uani 1 1 d . . . . .
H86 H 0.604547 0.288500 0.207429 0.061 Uiso 1 1 calc R . . . .
C91 C 0.1820(6) 0.6622(5) 0.3282(2) 0.0327(13) Uani 1 1 d . . . . .
H91A H 0.097466 0.652810 0.346442 0.039 Uiso 1 1 calc R . . . .
H91B H 0.187031 0.718623 0.345647 0.039 Uiso 1 1 calc R . . . .
C92 C 0.2008(6) 0.3041(5) 0.2112(3) 0.0403(15) Uani 1 1 d . . . . .
H92A H 0.118839 0.315535 0.240094 0.048 Uiso 1 1 calc R . . . .
H92B H 0.210180 0.247208 0.189915 0.048 Uiso 1 1 calc R . . . .
Cl11 Cl 0.0175(3) 0.7213(2) -0.01280(10) 0.0836(7) Uani 1 1 d . . . . .
Cl12 Cl 0.0293(3) 0.89094(19) 0.03669(10) 0.0836(7) Uani 1 1 d . . . . .
Cl13 Cl -0.2007(2) 0.8290(2) 0.07374(13) 0.0999(9) Uani 1 1 d . . . . .
C101 C -0.0235(7) 0.7827(5) 0.0413(4) 0.068(3) Uani 1 1 d . . . . .
H101 H 0.018212 0.735617 0.071693 0.082 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 Rh2 3.1867(6) . ?
Rh1 Cl2 2.4027(13) . ?
Rh1 Cl3 2.4441(14) . ?
Rh1 Cl4 2.3074(13) . ?
Rh1 P1 2.3808(15) . ?
Rh1 P3 2.3855(15) . ?
Rh1 C1 1.913(6) . ?
Rh2 Cl2 2.3939(14) . ?
Rh2 Cl5 2.4455(18) . ?
Rh2 Cl6 2.3155(16) . ?
Rh2 P2 2.3797(15) . ?
Rh2 P4 2.3758(16) . ?
Rh2 C1 1.947(6) . ?
Cl1 C1 1.674(7) . ?
P1 C12 1.831(6) . ?
P1 C21 1.841(6) . ?
P1 C91 1.842(6) . ?
P2 C31 1.845(6) . ?
P2 C41 1.815(6) . ?
P2 C91 1.846(6) . ?
P3 C51 1.820(5) . ?
P3 C61 1.817(5) . ?
P3 C92 1.862(7) . ?
P4 C71 1.820(4) . ?
P4 C81 1.831(6) . ?
P4 C92 1.825(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.375(10) . ?
C11 C16 1.363(11) . ?
C12 C13 1.368(9) . ?
C13 H13 0.9300 . ?
C13 C14 1.372(9) . ?
C14 H14 0.9300 . ?
C14 C15 1.339(11) . ?
C15 H15 0.9300 . ?
C15 C16 1.377(13) . ?
C16 H16 0.9300 . ?
C21 C22 1.381(9) . ?
C21 C26 1.354(9) . ?
C22 H22 0.9300 . ?
C22 C23 1.371(10) . ?
C23 H23 0.9300 . ?
C23 C24 1.349(11) . ?
C24 H24 0.9300 . ?
C24 C25 1.373(11) . ?
C25 H25 0.9300 . ?
C25 C26 1.398(9) . ?
C26 H26 0.9300 . ?
C31 C32 1.368(8) . ?
C31 C36 1.355(9) . ?
C32 H32 0.9300 . ?
C32 C33 1.381(10) . ?
C33 H33 0.9300 . ?
C33 C34 1.358(11) . ?
C34 H34 0.9300 . ?
C34 C35 1.394(10) . ?
C35 H35 0.9300 . ?
C35 C36 1.381(9) . ?
C36 H36 0.9300 . ?
C41 C42 1.387(8) . ?
C41 C46 1.362(8) . ?
C42 H42 0.9300 . ?
C42 C43 1.370(9) . ?
C43 H43 0.9300 . ?
C43 C44 1.364(10) . ?
C44 H44 0.9300 . ?
C44 C45 1.368(10) . ?
C45 H45 0.9300 . ?
C45 C46 1.398(9) . ?
C46 H46 0.9300 . ?
C51 C52 1.365(9) . ?
C51 C56 1.382(9) . ?
C52 H52 0.9300 . ?
C52 C53 1.416(9) . ?
C53 H53 0.9300 . ?
C53 C54 1.333(12) . ?
C54 H54 0.9300 . ?
C54 C55 1.375(13) . ?
C55 H55 0.9300 . ?
C55 C56 1.405(10) . ?
C56 H56 0.9300 . ?
C61 C62 1.406(8) . ?
C61 C66 1.393(8) . ?
C62 H62 0.9300 . ?
C62 C63 1.381(8) . ?
C63 H63 0.9300 . ?
C63 C64 1.376(9) . ?
C64 H64 0.9300 . ?
C64 C65 1.387(9) . ?
C65 H65 0.9300 . ?
C65 C66 1.396(8) . ?
C66 H66 0.9300 . ?
C76 H76 0.9300 . ?
C76 C71 1.3900 . ?
C76 C75 1.3900 . ?
C71 C72 1.3900 . ?
C72 H72 0.9300 . ?
C72 C73 1.3900 . ?
C73 H73 0.9300 . ?
C73 C74 1.3900 . ?
C74 H74 0.9300 . ?
C74 C75 1.3900 . ?
C75 H75 0.9300 . ?
C81 C82 1.397(9) . ?
C81 C86 1.408(10) . ?
C82 H82 0.9300 . ?
C82 C83 1.373(9) . ?
C83 H83 0.9300 . ?
C83 C84 1.390(11) . ?
C84 H84 0.9300 . ?
C84 C85 1.354(11) . ?
C85 H85 0.9300 . ?
C85 C86 1.401(9) . ?
C86 H86 0.9300 . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C92 H92A 0.9700 . ?
C92 H92B 0.9700 . ?
Cl11 C101 1.535(10) . ?
Cl12 C101 1.792(7) . ?
Cl13 C101 1.831(8) . ?
C101 H101 0.9800 . ?

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
Cl2 Rh1 Rh2 48.25(3) . . ?
Cl2 Rh1 Cl3 92.72(5) . . ?
Cl3 Rh1 Rh2 140.97(4) . . ?
Cl4 Rh1 Rh2 130.25(4) . . ?
Cl4 Rh1 Cl2 178.23(5) . . ?
Cl4 Rh1 Cl3 88.77(5) . . ?
Cl4 Rh1 P1 89.12(5) . . ?
Cl4 Rh1 P3 89.77(5) . . ?
P1 Rh1 Rh2 89.82(4) . . ?
P1 Rh1 Cl2 89.92(5) . . ?
P1 Rh1 Cl3 90.36(5) . . ?
P1 Rh1 P3 177.27(5) . . ?
P3 Rh1 Rh2 88.99(4) . . ?
P3 Rh1 Cl2 91.13(5) . . ?
P3 Rh1 Cl3 92.11(5) . . ?
C1 Rh1 Rh2 34.70(19) . . ?
C1 Rh1 Cl2 82.95(19) . . ?
C1 Rh1 Cl3 175.66(19) . . ?
C1 Rh1 Cl4 95.56(19) . . ?
C1 Rh1 P1 89.43(17) . . ?
C1 Rh1 P3 88.20(17) . . ?
Cl2 Rh2 Rh1 48.48(3) . . ?
Cl2 Rh2 Cl5 94.26(7) . . ?
Cl5 Rh2 Rh1 142.74(6) . . ?
Cl6 Rh2 Rh1 128.59(5) . . ?
Cl6 Rh2 Cl2 176.57(6) . . ?
Cl6 Rh2 Cl5 88.67(8) . . ?
Cl6 Rh2 P2 91.15(5) . . ?
Cl6 Rh2 P4 89.74(6) . . ?
P2 Rh2 Rh1 89.22(4) . . ?
P2 Rh2 Cl2 90.59(5) . . ?
P2 Rh2 Cl5 90.51(6) . . ?
P4 Rh2 Rh1 90.00(4) . . ?
P4 Rh2 Cl2 88.51(5) . . ?
P4 Rh2 Cl5 89.80(6) . . ?
P4 Rh2 P2 179.07(5) . . ?
C1 Rh2 Rh1 34.00(18) . . ?
C1 Rh2 Cl2 82.48(19) . . ?
C1 Rh2 Cl5 176.5(2) . . ?
C1 Rh2 Cl6 94.62(19) . . ?
C1 Rh2 P2 88.14(17) . . ?
C1 Rh2 P4 91.50(17) . . ?
Rh2 Cl2 Rh1 83.27(4) . . ?
C12 P1 Rh1 113.7(2) . . ?
C12 P1 C21 104.0(3) . . ?
C12 P1 C91 102.7(3) . . ?
C21 P1 Rh1 120.0(2) . . ?
C21 P1 C91 104.6(3) . . ?
C91 P1 Rh1 110.1(2) . . ?
C31 P2 Rh2 119.9(2) . . ?
C31 P2 C91 102.4(3) . . ?
C41 P2 Rh2 114.3(2) . . ?
C41 P2 C31 103.6(3) . . ?
C41 P2 C91 103.6(3) . . ?
C91 P2 Rh2 111.24(19) . . ?
C51 P3 Rh1 113.2(2) . . ?
C51 P3 C92 102.4(3) . . ?
C61 P3 Rh1 119.56(19) . . ?
C61 P3 C51 104.1(3) . . ?
C61 P3 C92 104.3(3) . . ?
C92 P3 Rh1 111.5(2) . . ?
C71 P4 Rh2 114.44(18) . . ?
C71 P4 C81 103.0(3) . . ?
C71 P4 C92 105.0(3) . . ?
C81 P4 Rh2 119.4(2) . . ?
C92 P4 Rh2 109.5(2) . . ?
C92 P4 C81 104.1(3) . . ?
Rh1 C1 Rh2 111.3(3) . . ?
Cl1 C1 Rh1 125.1(3) . . ?
Cl1 C1 Rh2 123.6(3) . . ?
C12 C11 H11 119.9 . . ?
C16 C11 H11 119.9 . . ?
C16 C11 C12 120.2(8) . . ?
C11 C12 P1 124.4(5) . . ?
C13 C12 P1 116.7(5) . . ?
C13 C12 C11 118.5(6) . . ?
C12 C13 H13 119.7 . . ?
C12 C13 C14 120.7(6) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.5(7) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 120.2 . . ?
C14 C15 C16 119.5(7) . . ?
C16 C15 H15 120.2 . . ?
C11 C16 C15 120.3(9) . . ?
C11 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C22 C21 P1 118.3(5) . . ?
C26 C21 P1 122.8(5) . . ?
C26 C21 C22 118.9(6) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.9(7) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 119.4 . . ?
C24 C23 C22 121.2(7) . . ?
C24 C23 H23 119.4 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.1(7) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 120.7 . . ?
C24 C25 C26 118.6(7) . . ?
C26 C25 H25 120.7 . . ?
C21 C26 C25 121.2(7) . . ?
C21 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C32 C31 P2 121.8(5) . . ?
C36 C31 P2 117.1(4) . . ?
C36 C31 C32 121.2(6) . . ?
C31 C32 H32 120.2 . . ?
C31 C32 C33 119.6(7) . . ?
C33 C32 H32 120.2 . . ?
C32 C33 H33 119.6 . . ?
C34 C33 C32 120.7(6) . . ?
C34 C33 H33 119.6 . . ?
C33 C34 H34 120.7 . . ?
C33 C34 C35 118.6(7) . . ?
C35 C34 H34 120.7 . . ?
C34 C35 H35 119.6 . . ?
C36 C35 C34 120.8(7) . . ?
C36 C35 H35 119.6 . . ?
C31 C36 C35 119.0(6) . . ?
C31 C36 H36 120.5 . . ?
C35 C36 H36 120.5 . . ?
C42 C41 P2 116.8(5) . . ?
C46 C41 P2 124.3(5) . . ?
C46 C41 C42 118.9(6) . . ?
C41 C42 H42 119.4 . . ?
C43 C42 C41 121.2(6) . . ?
C43 C42 H42 119.4 . . ?
C42 C43 H43 120.6 . . ?
C44 C43 C42 118.9(6) . . ?
C44 C43 H43 120.6 . . ?
C43 C44 H44 119.2 . . ?
C43 C44 C45 121.6(6) . . ?
C45 C44 H44 119.2 . . ?
C44 C45 H45 120.7 . . ?
C44 C45 C46 118.6(7) . . ?
C46 C45 H45 120.7 . . ?
C41 C46 C45 120.7(6) . . ?
C41 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
C52 C51 P3 117.1(5) . . ?
C52 C51 C56 118.3(6) . . ?
C56 C51 P3 124.3(5) . . ?
C51 C52 H52 119.4 . . ?
C51 C52 C53 121.2(7) . . ?
C53 C52 H52 119.4 . . ?
C52 C53 H53 119.9 . . ?
C54 C53 C52 120.1(8) . . ?
C54 C53 H53 119.9 . . ?
C53 C54 H54 120.0 . . ?
C53 C54 C55 120.0(7) . . ?
C55 C54 H54 120.0 . . ?
C54 C55 H55 119.8 . . ?
C54 C55 C56 120.4(8) . . ?
C56 C55 H55 119.8 . . ?
C51 C56 C55 119.9(8) . . ?
C51 C56 H56 120.0 . . ?
C55 C56 H56 120.0 . . ?
C62 C61 P3 118.2(4) . . ?
C66 C61 P3 122.3(4) . . ?
C66 C61 C62 119.5(5) . . ?
C61 C62 H62 119.9 . . ?
C63 C62 C61 120.2(6) . . ?
C63 C62 H62 119.9 . . ?
C62 C63 H63 120.0 . . ?
C64 C63 C62 119.9(6) . . ?
C64 C63 H63 120.0 . . ?
C63 C64 H64 119.5 . . ?
C63 C64 C65 120.9(6) . . ?
C65 C64 H64 119.5 . . ?
C64 C65 H65 120.1 . . ?
C64 C65 C66 119.8(5) . . ?
C66 C65 H65 120.1 . . ?
C61 C66 C65 119.7(5) . . ?
C61 C66 H66 120.1 . . ?
C65 C66 H66 120.1 . . ?
C71 C76 H76 120.0 . . ?
C71 C76 C75 120.0 . . ?
C75 C76 H76 120.0 . . ?
C76 C71 P4 117.0(4) . . ?
C76 C71 C72 120.0 . . ?
C72 C71 P4 122.8(3) . . ?
C71 C72 H72 120.0 . . ?
C71 C72 C73 120.0 . . ?
C73 C72 H72 120.0 . . ?
C72 C73 H73 120.0 . . ?
C74 C73 C72 120.0 . . ?
C74 C73 H73 120.0 . . ?
C73 C74 H74 120.0 . . ?
C75 C74 C73 120.0 . . ?
C75 C74 H74 120.0 . . ?
C76 C75 H75 120.0 . . ?
C74 C75 C76 120.0 . . ?
C74 C75 H75 120.0 . . ?
C82 C81 P4 118.3(5) . . ?
C82 C81 C86 119.3(6) . . ?
C86 C81 P4 122.4(5) . . ?
C81 C82 H82 119.7 . . ?
C83 C82 C81 120.6(7) . . ?
C83 C82 H82 119.7 . . ?
C82 C83 H83 120.0 . . ?
C82 C83 C84 119.9(7) . . ?
C84 C83 H83 120.0 . . ?
C83 C84 H84 119.8 . . ?
C85 C84 C83 120.4(7) . . ?
C85 C84 H84 119.8 . . ?
C84 C85 H85 119.4 . . ?
C84 C85 C86 121.3(7) . . ?
C86 C85 H85 119.4 . . ?
C81 C86 H86 120.8 . . ?
C85 C86 C81 118.5(7) . . ?
C85 C86 H86 120.8 . . ?
P1 C91 P2 117.2(3) . . ?
P1 C91 H91A 108.0 . . ?
P1 C91 H91B 108.0 . . ?
P2 C91 H91A 108.0 . . ?
P2 C91 H91B 108.0 . . ?
H91A C91 H91B 107.2 . . ?
P3 C92 H92A 108.0 . . ?
P3 C92 H92B 108.0 . . ?
P4 C92 P3 117.4(3) . . ?
P4 C92 H92A 108.0 . . ?
P4 C92 H92B 108.0 . . ?
H92A C92 H92B 107.2 . . ?
Cl11 C101 Cl12 118.6(6) . . ?
Cl11 C101 Cl13 117.3(4) . . ?
Cl11 C101 H101 105.2 . . ?
Cl12 C101 Cl13 103.9(4) . . ?
Cl12 C101 H101 105.2 . . ?
Cl13 C101 H101 105.2 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.259 0.000 0.424 944.6 267.8 ?


_ins_header                      
;
TITL HB_1042-1_scale in P-1 
REM P-1 (#2 in standard setting)
CELL 0.71073  10.945233  14.103607  23.493092  81.4672  76.5435  69.7312
ZERR    3.00   0.000484   0.000703   0.000826   0.0035   0.0034   0.0043
LATT  1
SFAC C H P Cl Rh
UNIT 150.00 120.00 12.00 18.00 6.00
TREF
HKLF 4
END
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.877
_oxdiff_exptl_absorpt_empirical_full_min 0.356
