# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_hb_1164-5-1_scale
_database_code_depnum_ccdc_archive 'CCDC 2013308'
loop_
_audit_author_name
_audit_author_address
'Harrison Barnett'
;Australian National University
Australia
;
_audit_update_record             
;
2020-07-01 deposited with the CCDC.	2020-09-02 downloaded from the CCDC.
;
_audit_creation_date             2020-02-27
_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         '2(C51 H44 Cl2 P4 Rh2 S), 2.5(C7 H8)'
_chemical_formula_sum            'C119.50 H108 Cl4 P8 Rh4 S2'
_chemical_formula_weight         2409.37
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

# start Validation Reply Form
_vrf_PLAT602_hb_1164-5-1_scale   
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info  
RESPONSE: No residual electron density of any merit was found in these voids, 
and the space group was unable to be changed when searching for one of higher symmetry.
;
_vrf_PLAT973_hb_1164-5-1_scale   
;
PROBLEM: Check Calcd Positive Resid. Density on       Rh1       2.03 eA-3  
RESPONSE: This corresponds to anomylous scattering around the heavy atoms 
when using the Cu radiation source and is not an indication of the wrong metal chosen.
;
# end Validation Reply Form

_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                   16.3139(3)
_cell_length_b                   19.5375(3)
_cell_length_c                   22.4893(4)
_cell_angle_alpha                71.332(2)
_cell_angle_beta                 72.996(2)
_cell_angle_gamma                79.948(2)
_cell_volume                     6468.1(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    21994
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      70.7550
_cell_measurement_theta_min      4.2970
_shelx_estimated_absorpt_T_max   0.623
_shelx_estimated_absorpt_T_min   0.185
_exptl_absorpt_coefficient_mu    6.368
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.223
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.36a (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            gold
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2450
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 -14 0.0523
1 0 14 0.0287
-8 7 0 0.1523
7 -7 -2 0.1976
9 8 8 0.0662
-9 -8 -8 0.0663
-5 6 10 0.1030
5 -6 -10 0.1380

_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.162
_exptl_crystal_size_min          0.082
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.2910 0.0988 -13.6750 0.7586 -0.1800 -0.6262
1.2286 -0.0275 13.6887 -0.7530 0.1787 0.6332
-7.6030 7.1010 -0.4786 0.7125 -0.0946 0.6952
7.2968 -7.2798 -2.1098 -0.5741 0.0767 -0.8152
9.2047 7.8241 7.5432 -0.5217 -0.8531 -0.0091
-8.9394 -8.1547 -8.0769 0.5211 0.8523 -0.0464
-4.5275 6.1768 9.8320 -0.0029 -0.0089 1.0000
4.7712 -5.9661 -9.6275 -0.0110 -0.0139 -0.9998

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0668
_diffrn_reflns_av_unetI/netI     0.0792
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            48252
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.747
_diffrn_reflns_theta_min         3.553
_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 0.990
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00  35.00   1.00    1.00    --  -36.03  19.00-150.00  100
  2  ω    -53.00  31.00   1.00    1.00    --  -36.03  57.00 -90.00   84
  3  ω   -105.00 -17.00   1.00    1.00    --  -36.03 -38.00  30.00   88
  4  ω     27.00  89.00   1.00    1.00    --   36.03-125.00-180.00   62
  5  ω      6.00  75.00   1.00    1.00    --   36.03 -99.00 -30.00   69
  6  ω     35.00 109.00   1.00    5.00    --  105.15-111.00-120.00   74
  7  ω     36.00 106.00   1.00    5.00    --  105.15 -95.00   0.00   70
  8  ω     38.00 132.00   1.00    5.00    --  105.15 -77.00  60.00   94
  9  ω     37.00 123.00   1.00    5.00    --  105.15 -45.00 150.00   86
 10  ω     87.00 172.00   1.00    5.00    --  105.15  61.00 -60.00   85
 11  ω    103.00 173.00   1.00    5.00    --  105.15  77.00 150.00   70
 12  ω     37.00 123.00   1.00    5.00    --  105.15 -45.00   0.00   86
 13  ω     37.00 123.00   1.00    5.00    --  105.15 -45.00  90.00   86
 14  ω     37.00 123.00   1.00    5.00    --  105.15 -45.00-120.00   86
 15  ω     38.00 132.00   1.00    5.00    --  105.15 -77.00-120.00   94
 16  ω     36.00 174.00   1.00    5.00    --  105.15   0.00 -60.00  138
 17  ω      9.00  42.00   1.00    1.00    --   36.03  78.00 -66.96   33
 18  ω     17.00 105.00   1.00    1.00    --   36.03  38.00 -90.00   88
 19  ω     19.00 103.00   1.00    1.00    --   36.03  57.00-180.00   84
 20  ω      3.00  28.00   1.00    1.00    --   36.03  88.00  14.28   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      -0.0512227000
_diffrn_orient_matrix_UB_12      0.0421051000
_diffrn_orient_matrix_UB_13      -0.0503298000
_diffrn_orient_matrix_UB_21      -0.0506092000
_diffrn_orient_matrix_UB_22      -0.0663297000
_diffrn_orient_matrix_UB_23      0.0174645000
_diffrn_orient_matrix_UB_31      -0.0681531000
_diffrn_orient_matrix_UB_32      0.0284704000
_diffrn_orient_matrix_UB_33      0.0524346000
_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                19891
_reflns_number_total             24086
_reflns_odcompleteness_completeness 99.19
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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 1.171.40.36a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.36a (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         2.232
_refine_diff_density_min         -1.663
_refine_diff_density_rms         0.194
_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     1235
_refine_ls_number_reflns         24086
_refine_ls_number_restraints     263
_refine_ls_R_factor_all          0.0858
_refine_ls_R_factor_gt           0.0728
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1310P)²+18.2776P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2055
_refine_ls_wR_factor_ref         0.2249
_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. Restrained distances
 C220-C226
 1.55 with sigma of 0.02
3. Restrained planarity
 C220, C221, C225, C226
 with sigma of 0.1
4. Rigid bond restraints
 C210, C214, C216, C215, C213, C212, C211
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C222, C220, C221, C225, C224, C223, C226
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
5. Uiso/Uaniso restraints and constraints
C207 \\sim H20A \\sim H20B \\sim H20C \\sim C204 \\sim H204 \\sim C201 \\sim
C202 \\sim C203 \\sim C205 \\sim H205 \\sim C206 \\sim H206: within 1.7A with
sigma of 0.02 and sigma for terminal atoms of 0.04
C210 \\sim C214 \\sim C216 \\sim C215 \\sim C213 \\sim C212 \\sim C211: within
1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04
C222 \\sim H222 \\sim C220 \\sim C221 \\sim C225 \\sim C224 \\sim H224 \\sim
C223 \\sim H223 \\sim C226: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.04
Uanis(C201) \\sim Ueq, Uanis(C207) \\sim Ueq: with sigma of 0.05 and sigma for
terminal atoms of 0.1
Uanis(C226) \\sim Ueq, Uanis(C221) \\sim Ueq, Uanis(C220) \\sim Ueq,
Uanis(C222) \\sim Ueq, Uanis(C225) \\sim Ueq, Uanis(C223) \\sim Ueq,
Uanis(C224) \\sim Ueq, : with sigma of 0.05 and sigma for terminal atoms of 0.1
6. Others
 Fixed Sof: C210(0.5) C215(0.5) H215(0.5) C214(0.5) H214(0.5) C213(0.5)
 H213(0.5) C212(0.5) H212(0.5) C211(0.5) H211(0.5) C216(0.5) H21A(0.5)
 H21B(0.5) H21C(0.5)
7.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C6(H6A,H6B), C5(H5A,H5B)
7.b Me refined with everything fixed:
 C216(H21A,H21B,H21C), C226(H22A,H22B,H22C)
7.c Aromatic/amide H refined with riding coordinates:
 C75(H75), C12(H12), C45(H45), C74(H74), C33(H33), C85(H85), C66(H66),
 C76(H76), C52(H52), C72(H72), C46(H46), C63(H63), C86(H86), C16(H16), C54(H54),
  C82(H82), C25(H25), C53(H53), C15(H15), C83(H83), C34(H34), C24(H24),
 C42(H42), C62(H62), C56(H56), C73(H73), C65(H65), C26(H26), C35(H35), C64(H64),
  C43(H43), C23(H23), C84(H84), C22(H22), C14(H14), C55(H55), C32(H32),
 C36(H36), C13(H13), C44(H44), C124(H124), C144(H144), C134(H134), C173(H173),
 C106(H106), C104(H104), C145(H145), C152(H152), C166(H166), C175(H175),
 C174(H174), C163(H163), C126(H126), C115(H115), C146(H146), C176(H176),
 C112(H112), C103(H103), C156(H156), C143(H143), C164(H164), C116(H116),
 C113(H113), C114(H114), C136(H136), C125(H125), C172(H172), C162(H162),
 C155(H155), C142(H142), C122(H122), C135(H135), C133(H133), C102(H102),
 C165(H165), C123(H123), C153(H153), C132(H132), C154(H154), C105(H105),
 C215(H215), C214(H214), C213(H213), C212(H212), C211(H211), C202(H202),
 C203(H203), C204(H204), C205(H205), C206(H206), C221(H221), C225(H225),
 C224(H224), C223(H223), C222(H222)
7.d Fitted hexagon refined as free rotating group:
 C210(C215,C214,C213,C212,C211), C201(C202,C203,C204,C205,C206), C221(C220,
 C225,C224,C223,C222)
7.e Idealised Me refined as rotating group:
 C207(H20A,H20B,H20C)
;
_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 -0.01874(3) 0.69843(2) 0.71577(2) 0.02316(12) Uani 1 1 d . . . . .
Rh2 Rh 0.14225(3) 0.72594(2) 0.64175(2) 0.02428(12) Uani 1 1 d . . . . .
Cl2 Cl 0.28349(10) 0.71202(10) 0.57647(8) 0.0428(4) Uani 1 1 d . . . . .
Cl1 Cl -0.14669(10) 0.64109(8) 0.77175(7) 0.0322(3) Uani 1 1 d . . . . .
S1 S 0.03371(11) 0.85841(8) 0.69888(9) 0.0362(3) Uani 1 1 d . . . . .
P3 P 0.02256(9) 0.65754(8) 0.81205(7) 0.0247(3) Uani 1 1 d . . . . .
P2 P 0.09885(10) 0.78723(8) 0.54815(7) 0.0268(3) Uani 1 1 d . . . . .
P1 P -0.07485(10) 0.73812(8) 0.62586(7) 0.0257(3) Uani 1 1 d . . . . .
P4 P 0.20211(10) 0.67272(8) 0.72896(7) 0.0267(3) Uani 1 1 d . . . . .
C75 C 0.2843(6) 0.4659(5) 0.8203(5) 0.058(2) Uani 1 1 d . . . . .
H75 H 0.292850 0.440507 0.861084 0.069 Uiso 1 1 calc R . . . .
C12 C -0.2013(4) 0.8277(3) 0.6834(3) 0.0333(13) Uani 1 1 d . . . . .
H12 H -0.158537 0.833161 0.700767 0.040 Uiso 1 1 calc R . . . .
C45 C 0.2240(7) 0.9670(5) 0.5076(5) 0.059(2) Uani 1 1 d . . . . .
H45 H 0.262510 0.980609 0.524212 0.071 Uiso 1 1 calc R . . . .
C61 C 0.0319(4) 0.5601(3) 0.8469(3) 0.0303(13) Uani 1 1 d . . . . .
C74 C 0.2989(8) 0.4310(5) 0.7743(5) 0.072(3) Uani 1 1 d . . . . .
H74 H 0.317141 0.381774 0.783865 0.087 Uiso 1 1 calc R . . . .
C51 C -0.0465(4) 0.6919(3) 0.8783(3) 0.0286(12) Uani 1 1 d . . . . .
C33 C 0.1500(8) 0.6205(7) 0.4688(6) 0.079(3) Uani 1 1 d . . . . .
H33 H 0.158770 0.570360 0.484311 0.094 Uiso 1 1 calc R . . . .
C21 C -0.0795(4) 0.6741(4) 0.5838(3) 0.0358(14) Uani 1 1 d . . . . .
C11 C -0.1832(4) 0.7817(3) 0.6438(3) 0.0306(13) Uani 1 1 d . . . . .
C85 C 0.4367(8) 0.7282(8) 0.7250(8) 0.105(5) Uani 1 1 d . . . . .
H85 H 0.490748 0.705681 0.728953 0.126 Uiso 1 1 calc R . . . .
C66 C 0.0501(5) 0.5291(4) 0.9073(3) 0.0390(15) Uani 1 1 d . . . . .
H66 H 0.052335 0.558978 0.931697 0.047 Uiso 1 1 calc R . . . .
C71 C 0.2406(4) 0.5774(4) 0.7466(3) 0.0366(14) Uani 1 1 d . . . . .
C76 C 0.2567(5) 0.5392(4) 0.8070(4) 0.0459(17) Uani 1 1 d . . . . .
H76 H 0.248766 0.563032 0.838269 0.055 Uiso 1 1 calc R . . . .
C52 C -0.1206(5) 0.6594(4) 0.9154(3) 0.0346(14) Uani 1 1 d . . . . .
H52 H -0.134337 0.619810 0.906979 0.042 Uiso 1 1 calc R . . . .
C72 C 0.2571(7) 0.5431(5) 0.6998(4) 0.061(2) Uani 1 1 d . . . . .
H72 H 0.248840 0.569055 0.659053 0.073 Uiso 1 1 calc R . . . .
C46 C 0.1991(6) 0.8970(4) 0.5319(4) 0.0471(18) Uani 1 1 d . . . . .
H46 H 0.223053 0.863200 0.563410 0.057 Uiso 1 1 calc R . . . .
C3 C -0.0177(4) 0.8116(3) 0.5628(3) 0.0301(12) Uani 1 1 d . . . . .
H3A H -0.032224 0.855634 0.576286 0.036 Uiso 1 1 calc R . . . .
H3B H -0.035182 0.820645 0.523103 0.036 Uiso 1 1 calc R . . . .
C63 C 0.0420(7) 0.4398(4) 0.8364(5) 0.059(2) Uani 1 1 d . . . . .
H63 H 0.039275 0.409749 0.812309 0.071 Uiso 1 1 calc R . . . .
C41 C 0.1385(4) 0.8768(3) 0.5096(3) 0.0344(14) Uani 1 1 d . . . . .
C1 C 0.0491(4) 0.7788(3) 0.6883(3) 0.0273(12) Uani 1 1 d . . . . .
C86 C 0.3717(6) 0.6856(6) 0.7288(6) 0.069(3) Uani 1 1 d . . . . .
H86 H 0.382674 0.635834 0.734941 0.083 Uiso 1 1 calc R . . . .
C16 C -0.2496(5) 0.7718(5) 0.6198(4) 0.0515(19) Uani 1 1 d . . . . .
H16 H -0.240674 0.740276 0.594630 0.062 Uiso 1 1 calc R . . . .
C54 C -0.1557(5) 0.7444(4) 0.9784(4) 0.0424(16) Uani 1 1 d . . . . .
H54 H -0.192023 0.761721 1.011888 0.051 Uiso 1 1 calc R . . . .
C82 C 0.2781(5) 0.7951(5) 0.7117(4) 0.0507(19) Uani 1 1 d . . . . .
H82 H 0.224510 0.818168 0.706822 0.061 Uiso 1 1 calc R . . . .
C25 C -0.0845(6) 0.6459(6) 0.4880(5) 0.062(2) Uani 1 1 d . . . . .
H25 H -0.086877 0.661202 0.444792 0.074 Uiso 1 1 calc R . . . .
C53 C -0.1754(5) 0.6856(4) 0.9656(3) 0.0395(15) Uani 1 1 d . . . . .
H53 H -0.225245 0.663336 0.990375 0.047 Uiso 1 1 calc R . . . .
C15 C -0.3303(5) 0.8115(6) 0.6351(5) 0.061(2) Uani 1 1 d . . . . .
H15 H -0.374371 0.806431 0.618739 0.073 Uiso 1 1 calc R . . . .
C83 C 0.3417(7) 0.8364(5) 0.7072(5) 0.065(2) Uani 1 1 d . . . . .
H83 H 0.331420 0.886497 0.698679 0.077 Uiso 1 1 calc R . . . .
C34 C 0.1491(8) 0.6510(8) 0.4060(6) 0.083(4) Uani 1 1 d . . . . .
H34 H 0.157773 0.622255 0.378399 0.099 Uiso 1 1 calc R . . . .
C81 C 0.2916(4) 0.7208(4) 0.7231(3) 0.0369(14) Uani 1 1 d . . . . .
C24 C -0.0832(8) 0.5730(7) 0.5211(6) 0.077(3) Uani 1 1 d . . . . .
H24 H -0.084371 0.539232 0.500222 0.093 Uiso 1 1 calc R . . . .
C42 C 0.1034(5) 0.9293(4) 0.4620(4) 0.0476(18) Uani 1 1 d . . . . .
H42 H 0.061160 0.917754 0.447488 0.057 Uiso 1 1 calc R . . . .
C31 C 0.1227(5) 0.7374(4) 0.4888(3) 0.0373(15) Uani 1 1 d . . . . .
C62 C 0.0282(5) 0.5151(4) 0.8118(3) 0.0424(16) Uani 1 1 d . . . . .
H62 H 0.016372 0.534948 0.771401 0.051 Uiso 1 1 calc R . . . .
C56 C -0.0283(5) 0.7527(4) 0.8906(4) 0.0473(18) Uani 1 1 d . . . . .
H56 H 0.019995 0.776665 0.864545 0.057 Uiso 1 1 calc R . . . .
C73 C 0.2865(9) 0.4688(5) 0.7119(6) 0.085(4) Uani 1 1 d . . . . .
H73 H 0.297514 0.445451 0.679957 0.102 Uiso 1 1 calc R . . . .
C65 C 0.0650(6) 0.4547(4) 0.9316(4) 0.0477(18) Uani 1 1 d . . . . .
H65 H 0.078422 0.434799 0.971482 0.057 Uiso 1 1 calc R . . . .
C26 C -0.0824(5) 0.6960(5) 0.5187(4) 0.0484(18) Uani 1 1 d . . . . .
H26 H -0.082786 0.744984 0.495953 0.058 Uiso 1 1 calc R . . . .
C35 C 0.1351(8) 0.7253(8) 0.3834(4) 0.079(4) Uani 1 1 d . . . . .
H35 H 0.133950 0.746631 0.340253 0.095 Uiso 1 1 calc R . . . .
C64 C 0.0598(6) 0.4101(4) 0.8963(4) 0.052(2) Uani 1 1 d . . . . .
H64 H 0.068233 0.360023 0.912828 0.062 Uiso 1 1 calc R . . . .
C43 C 0.1317(6) 0.9986(4) 0.4364(4) 0.055(2) Uani 1 1 d . . . . .
H43 H 0.109518 1.032618 0.403962 0.066 Uiso 1 1 calc R . . . .
C23 C -0.0803(8) 0.5504(6) 0.5842(6) 0.076(3) Uani 1 1 d . . . . .
H23 H -0.080255 0.501224 0.606210 0.091 Uiso 1 1 calc R . . . .
C84 C 0.4213(7) 0.8016(7) 0.7156(6) 0.079(3) Uani 1 1 d . . . . .
H84 H 0.463831 0.828102 0.714900 0.095 Uiso 1 1 calc R . . . .
C22 C -0.0773(6) 0.5996(4) 0.6167(4) 0.0503(19) Uani 1 1 d . . . . .
H22 H -0.073961 0.583331 0.659654 0.060 Uiso 1 1 calc R . . . .
C14 C -0.3457(5) 0.8569(5) 0.6730(4) 0.0484(18) Uani 1 1 d . . . . .
H14 H -0.399547 0.882087 0.682244 0.058 Uiso 1 1 calc R . . . .
C55 C -0.0818(5) 0.7775(5) 0.9412(5) 0.056(2) Uani 1 1 d . . . . .
H55 H -0.067880 0.816692 0.950248 0.067 Uiso 1 1 calc R . . . .
C32 C 0.1381(6) 0.6623(5) 0.5111(5) 0.054(2) Uani 1 1 d . . . . .
H32 H 0.140309 0.640155 0.553898 0.064 Uiso 1 1 calc R . . . .
C4 C 0.1284(4) 0.6836(3) 0.8040(3) 0.0282(12) Uani 1 1 d . . . . .
H4A H 0.123457 0.733702 0.804172 0.034 Uiso 1 1 calc R . . . .
H4B H 0.150598 0.653512 0.840499 0.034 Uiso 1 1 calc R . . . .
C36 C 0.1228(6) 0.7688(6) 0.4239(4) 0.054(2) Uani 1 1 d . . . . .
H36 H 0.114495 0.818911 0.407631 0.065 Uiso 1 1 calc R . . . .
C13 C -0.2814(5) 0.8654(4) 0.6973(4) 0.0424(16) Uani 1 1 d . . . . .
H13 H -0.291551 0.896311 0.723169 0.051 Uiso 1 1 calc R . . . .
C44 C 0.1914(7) 1.0166(4) 0.4584(5) 0.061(2) Uani 1 1 d . . . . .
H44 H 0.210660 1.062705 0.440426 0.073 Uiso 1 1 calc R . . . .
Rh4 Rh 0.49707(3) 0.77291(2) 0.09688(2) 0.02406(12) Uani 1 1 d . . . . .
Rh3 Rh 0.33241(3) 0.82405(2) 0.14308(2) 0.02713(12) Uani 1 1 d . . . . .
Cl4 Cl 0.63258(9) 0.70537(8) 0.08728(7) 0.0328(3) Uani 1 1 d . . . . .
Cl3 Cl 0.19132(11) 0.83184(10) 0.20978(9) 0.0463(4) Uani 1 1 d . . . . .
S2 S 0.42687(11) 0.91809(9) -0.00195(8) 0.0382(4) Uani 1 1 d . . . . .
P6 P 0.45995(10) 0.70377(8) 0.04384(7) 0.0259(3) Uani 1 1 d . . . . .
P7 P 0.37027(10) 0.90365(8) 0.18647(7) 0.0262(3) Uani 1 1 d . . . . .
P8 P 0.54863(10) 0.83345(8) 0.14914(8) 0.0274(3) Uani 1 1 d . . . . .
P5 P 0.27914(10) 0.74800(9) 0.10630(8) 0.0301(3) Uani 1 1 d . . . . .
C111 C 0.2554(4) 0.6585(4) 0.1613(4) 0.0374(15) Uani 1 1 d . . . . .
C124 C 0.6332(5) 0.7193(4) -0.1628(3) 0.0412(16) Uani 1 1 d . . . . .
H124 H 0.668846 0.722555 -0.204123 0.049 Uiso 1 1 calc R . . . .
C144 C 0.2269(5) 1.1339(4) 0.1558(4) 0.0445(17) Uani 1 1 d . . . . .
H144 H 0.197201 1.179747 0.149911 0.053 Uiso 1 1 calc R . . . .
C134 C 0.4579(6) 0.4586(4) 0.1474(5) 0.060(2) Uani 1 1 d . . . . .
H134 H 0.457643 0.409090 0.167931 0.071 Uiso 1 1 calc R . . . .
C173 C 0.5455(8) 0.6725(6) 0.3188(4) 0.069(3) Uani 1 1 d . . . . .
H173 H 0.537225 0.623354 0.334112 0.082 Uiso 1 1 calc R . . . .
C106 C 0.1878(5) 0.8590(5) 0.0337(4) 0.0479(18) Uani 1 1 d . . . . .
H106 H 0.238037 0.882011 0.021285 0.057 Uiso 1 1 calc R . . . .
C104 C 0.0447(7) 0.8602(6) 0.0275(7) 0.083(4) Uani 1 1 d . . . . .
H104 H -0.002096 0.883833 0.011115 0.100 Uiso 1 1 calc R . . . .
C145 C 0.1861(5) 1.0743(4) 0.1968(4) 0.0476(18) Uani 1 1 d . . . . .
H145 H 0.129260 1.080026 0.220148 0.057 Uiso 1 1 calc R . . . .
C152 C 0.3549(7) 0.9213(6) 0.3075(4) 0.066(3) Uani 1 1 d . . . . .
H152 H 0.359408 0.970343 0.285717 0.079 Uiso 1 1 calc R . . . .
C166 C 0.6637(5) 0.9038(4) 0.0395(4) 0.0425(16) Uani 1 1 d . . . . .
H166 H 0.617241 0.911471 0.021414 0.051 Uiso 1 1 calc R . . . .
C175 C 0.5752(8) 0.7769(8) 0.3358(5) 0.083(4) Uani 1 1 d . . . . .
H175 H 0.586117 0.799498 0.362929 0.100 Uiso 1 1 calc R . . . .
C174 C 0.5613(8) 0.7057(7) 0.3582(5) 0.081(4) Uani 1 1 d . . . . .
H174 H 0.562591 0.679701 0.400588 0.098 Uiso 1 1 calc R . . . .
C141 C 0.3164(4) 0.9956(3) 0.1721(3) 0.0293(12) Uani 1 1 d . . . . .
C163 C 0.8021(6) 0.8783(7) 0.0907(6) 0.078(3) Uani 1 1 d . . . . .
H163 H 0.849922 0.869113 0.107590 0.094 Uiso 1 1 calc R . . . .
C126 C 0.6052(5) 0.6697(4) -0.0471(3) 0.0345(14) Uani 1 1 d . . . . .
H126 H 0.623293 0.639851 -0.010961 0.041 Uiso 1 1 calc R . . . .
C161 C 0.6544(4) 0.8647(4) 0.1043(4) 0.0376(15) Uani 1 1 d . . . . .
C6 C 0.3514(4) 0.7295(3) 0.0329(3) 0.0311(13) Uani 1 1 d . . . . .
H6A H 0.331702 0.690603 0.024023 0.037 Uiso 1 1 calc R . . . .
H6B H 0.351323 0.772418 -0.003816 0.037 Uiso 1 1 calc R . . . .
C115 C 0.2179(7) 0.5374(5) 0.1827(5) 0.069(3) Uani 1 1 d . . . . .
H115 H 0.201311 0.502968 0.169037 0.083 Uiso 1 1 calc R . . . .
C146 C 0.2299(5) 1.0042(4) 0.2040(4) 0.0408(16) Uani 1 1 d . . . . .
H146 H 0.200918 0.963720 0.230108 0.049 Uiso 1 1 calc R . . . .
C176 C 0.5734(6) 0.8172(6) 0.2714(5) 0.059(2) Uani 1 1 d . . . . .
H176 H 0.583664 0.865911 0.256201 0.071 Uiso 1 1 calc R . . . .
C112 C 0.2652(6) 0.6406(5) 0.2239(4) 0.0507(19) Uani 1 1 d . . . . .
H112 H 0.280508 0.674835 0.238562 0.061 Uiso 1 1 calc R . . . .
C103 C 0.0381(7) 0.7941(8) 0.0704(10) 0.116(6) Uani 1 1 d . . . . .
H103 H -0.012606 0.771992 0.081953 0.139 Uiso 1 1 calc R . . . .
C156 C 0.3449(5) 0.8007(5) 0.3079(4) 0.055(2) Uani 1 1 d . . . . .
H156 H 0.341916 0.768108 0.286389 0.066 Uiso 1 1 calc R . . . .
C143 C 0.3135(5) 1.1254(4) 0.1226(4) 0.0454(17) Uani 1 1 d . . . . .
H143 H 0.341930 1.165652 0.095185 0.055 Uiso 1 1 calc R . . . .
C164 C 0.8095(6) 0.9189(5) 0.0270(5) 0.062(2) Uani 1 1 d . . . . .
H164 H 0.861367 0.937509 0.001903 0.074 Uiso 1 1 calc R . . . .
C116 C 0.2312(6) 0.6066(4) 0.1404(4) 0.0504(19) Uani 1 1 d . . . . .
H116 H 0.224007 0.618180 0.098612 0.060 Uiso 1 1 calc R . . . .
C113 C 0.2515(7) 0.5700(5) 0.2648(4) 0.063(3) Uani 1 1 d . . . . .
H113 H 0.257915 0.557277 0.306842 0.076 Uiso 1 1 calc R . . . .
C114 C 0.2285(7) 0.5196(4) 0.2430(5) 0.063(3) Uani 1 1 d . . . . .
H114 H 0.220320 0.472869 0.270249 0.076 Uiso 1 1 calc R . . . .
C171 C 0.5563(5) 0.7839(4) 0.2316(3) 0.0390(15) Uani 1 1 d . . . . .
C101 C 0.1835(5) 0.7896(4) 0.0789(4) 0.0386(15) Uani 1 1 d . . . . .
C2 C 0.4211(4) 0.8529(3) 0.0644(3) 0.0265(12) Uani 1 1 d . . . . .
C136 C 0.4415(6) 0.5602(4) 0.0563(4) 0.0467(18) Uani 1 1 d . . . . .
H136 H 0.430287 0.578482 0.015627 0.056 Uiso 1 1 calc R . . . .
C5 C 0.4844(4) 0.9187(3) 0.1550(3) 0.0288(12) Uani 1 1 d . . . . .
H5A H 0.493760 0.953867 0.112458 0.035 Uiso 1 1 calc R . . . .
H5B H 0.502141 0.937944 0.183581 0.035 Uiso 1 1 calc R . . . .
C125 C 0.6582(5) 0.6742(4) -0.1091(3) 0.0391(15) Uani 1 1 d . . . . .
H125 H 0.710881 0.646398 -0.114134 0.047 Uiso 1 1 calc R . . . .
C172 C 0.5414(6) 0.7113(4) 0.2550(4) 0.052(2) Uani 1 1 d . . . . .
H172 H 0.528874 0.688332 0.228784 0.062 Uiso 1 1 calc R . . . .
C162 C 0.7245(6) 0.8505(6) 0.1309(5) 0.059(2) Uani 1 1 d . . . . .
H162 H 0.720181 0.823492 0.173930 0.071 Uiso 1 1 calc R . . . .
C155 C 0.3393(6) 0.7769(7) 0.3733(5) 0.076(4) Uani 1 1 d . . . . .
H155 H 0.334556 0.727959 0.395255 0.092 Uiso 1 1 calc R . . . .
C142 C 0.3572(5) 1.0558(4) 0.1310(3) 0.0366(14) Uani 1 1 d . . . . .
H142 H 0.414561 1.050256 0.108570 0.044 Uiso 1 1 calc R . . . .
C122 C 0.5000(5) 0.7550(5) -0.0936(4) 0.0464(18) Uani 1 1 d . . . . .
H122 H 0.446702 0.781858 -0.088760 0.056 Uiso 1 1 calc R . . . .
C135 C 0.4374(6) 0.4873(4) 0.0885(5) 0.057(2) Uani 1 1 d . . . . .
H135 H 0.420609 0.457198 0.070319 0.069 Uiso 1 1 calc R . . . .
C151 C 0.3550(4) 0.8726(4) 0.2739(3) 0.0385(15) Uani 1 1 d . . . . .
C133 C 0.4788(7) 0.5043(5) 0.1756(5) 0.065(3) Uani 1 1 d . . . . .
H133 H 0.490854 0.485699 0.216028 0.078 Uiso 1 1 calc R . . . .
C131 C 0.4623(4) 0.6063(3) 0.0844(3) 0.0339(14) Uani 1 1 d . . . . .
C102 C 0.1062(6) 0.7574(6) 0.0985(6) 0.074(3) Uani 1 1 d . . . . .
H102 H 0.099856 0.712486 0.129496 0.088 Uiso 1 1 calc R . . . .
C165 C 0.7412(5) 0.9316(4) 0.0010(5) 0.051(2) Uani 1 1 d . . . . .
H165 H 0.745981 0.958606 -0.042028 0.061 Uiso 1 1 calc R . . . .
C123 C 0.5541(6) 0.7601(5) -0.1548(4) 0.054(2) Uani 1 1 d . . . . .
H123 H 0.537313 0.791145 -0.191099 0.064 Uiso 1 1 calc R . . . .
C153 C 0.3480(9) 0.8963(9) 0.3733(5) 0.097(5) Uani 1 1 d . . . . .
H153 H 0.348329 0.928353 0.396156 0.116 Uiso 1 1 calc R . . . .
C132 C 0.4819(6) 0.5782(4) 0.1435(4) 0.0470(18) Uani 1 1 d . . . . .
H132 H 0.497355 0.608616 0.162123 0.056 Uiso 1 1 calc R . . . .
C154 C 0.3407(7) 0.8230(9) 0.4056(4) 0.092(5) Uani 1 1 d . . . . .
H154 H 0.336643 0.806128 0.449894 0.110 Uiso 1 1 calc R . . . .
C121 C 0.5261(4) 0.7092(3) -0.0390(3) 0.0322(13) Uani 1 1 d . . . . .
C105 C 0.1202(6) 0.8938(5) 0.0074(5) 0.060(2) Uani 1 1 d . . . . .
H105 H 0.125067 0.939033 -0.023332 0.072 Uiso 1 1 calc R . . . .
C210 C -0.0601(14) 0.9697(10) 0.2804(11) 0.112(6) Uani 0.5 1 d . U P . .
C215 C 0.0084(11) 0.9484(10) 0.2343(15) 0.129(7) Uani 0.5 1 d G U P . .
H215 H 0.048301 0.910445 0.247278 0.155 Uiso 0.5 1 calc R . P . .
C214 C 0.0171(13) 0.9840(15) 0.1687(13) 0.134(7) Uani 0.5 1 d G U P . .
H214 H 0.062961 0.969749 0.137858 0.161 Uiso 0.5 1 calc R . P . .
C213 C -0.0426(18) 1.0408(13) 0.1493(11) 0.148(8) Uani 0.5 1 d G U P . .
H213 H -0.036686 1.064526 0.105396 0.178 Uiso 0.5 1 calc R . P . .
C212 C -0.1110(15) 1.0620(9) 0.1954(14) 0.129(7) Uani 0.5 1 d G U P . .
H212 H -0.150993 1.100001 0.182355 0.154 Uiso 0.5 1 calc R . P . .
C211 C -0.1198(11) 1.0265(10) 0.2609(13) 0.111(6) Uani 0.5 1 d G U P . .
H211 H -0.165656 1.040697 0.291775 0.133 Uiso 0.5 1 calc R . P . .
C216 C -0.087(2) 0.935(2) 0.371(2) 0.131(9) Uani 0.5 1 d . U P . .
H21A H -0.096891 0.885022 0.385015 0.197 Uiso 0.5 1 calc . . P . .
H21B H -0.138613 0.962485 0.389248 0.197 Uiso 0.5 1 calc . . P . .
H21C H -0.040677 0.941432 0.386720 0.197 Uiso 0.5 1 calc . . P . .
C207 C 0.2323(12) 0.7429(7) -0.0932(7) 0.113(5) Uani 1 1 d . U . . .
H20A H 0.214516 0.753424 -0.132577 0.169 Uiso 1 1 calc GR U . . .
H20B H 0.287711 0.760126 -0.103058 0.169 Uiso 1 1 calc GR U . . .
H20C H 0.191174 0.766638 -0.064142 0.169 Uiso 1 1 calc GR U . . .
C201 C 0.2373(5) 0.6666(3) -0.0635(4) 0.099(4) Uani 1 1 d . U . . .
C202 C 0.1662(4) 0.6356(5) -0.0172(4) 0.075(3) Uani 1 1 d G U . . .
H202 H 0.115847 0.664573 -0.006243 0.090 Uiso 1 1 calc R . . . .
C203 C 0.1704(5) 0.5613(5) 0.0127(4) 0.102(4) Uani 1 1 d G U . . .
H203 H 0.122811 0.540547 0.043699 0.123 Uiso 1 1 calc R . . . .
C204 C 0.2457(6) 0.5180(3) -0.0036(4) 0.088(3) Uani 1 1 d G U . . .
H204 H 0.248479 0.468275 0.016382 0.106 Uiso 1 1 calc R U . . .
C205 C 0.3168(5) 0.5490(4) -0.0499(4) 0.103(4) Uani 1 1 d G U . . .
H205 H 0.367183 0.520029 -0.060877 0.123 Uiso 1 1 calc R U . . .
C206 C 0.3126(4) 0.6233(5) -0.0798(3) 0.072(3) Uani 1 1 d G U . . .
H206 H 0.360220 0.644055 -0.110819 0.087 Uiso 1 1 calc R U . . .
C221 C 0.7109(9) 0.9967(9) 0.2228(11) 0.175(5) Uani 1 1 d . U . . .
H221 H 0.768482 0.992368 0.200454 0.210 Uiso 1 1 calc R . . . .
C220 C 0.6495(14) 1.0337(8) 0.1894(7) 0.160(5) Uani 1 1 d DG U . . .
C225 C 0.5635(12) 1.0403(7) 0.2228(10) 0.155(5) Uani 1 1 d G U . . .
H225 H 0.522362 1.065010 0.200441 0.186 Uiso 1 1 calc R . . . .
C224 C 0.5389(9) 1.0098(9) 0.2896(10) 0.169(5) Uani 1 1 d G U . . .
H224 H 0.481352 1.014140 0.311982 0.203 Uiso 1 1 calc R U . . .
C223 C 0.6003(15) 0.9728(8) 0.3230(7) 0.176(5) Uani 1 1 d G U . . .
H223 H 0.583907 0.952386 0.367760 0.211 Uiso 1 1 calc R U . . .
C222 C 0.6864(13) 0.9663(8) 0.2896(11) 0.191(6) Uani 1 1 d G U . . .
H222 H 0.727472 0.941499 0.311997 0.230 Uiso 1 1 calc R U . . .
C226 C 0.685(2) 1.0629(19) 0.1195(12) 0.299(16) Uani 1 1 d D U . . .
H22A H 0.710992 1.106824 0.111100 0.449 Uiso 1 1 calc . . . . .
H22B H 0.640394 1.072978 0.097528 0.449 Uiso 1 1 calc . . . . .
H22C H 0.728472 1.027987 0.103966 0.449 Uiso 1 1 calc . . . . .


_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 2.7058(6) . ?
Rh1 Cl1 2.3608(14) . ?
Rh1 P3 2.3105(14) . ?
Rh1 P1 2.3150(15) . ?
Rh1 C1 1.912(6) . ?
Rh2 Cl2 2.3657(16) . ?
Rh2 P2 2.3083(15) . ?
Rh2 P4 2.3111(15) . ?
Rh2 C1 1.920(6) . ?
S1 C1 1.614(6) . ?
P3 C61 1.810(6) . ?
P3 C51 1.827(6) . ?
P3 C4 1.827(6) . ?
P2 C3 1.836(6) . ?
P2 C41 1.825(7) . ?
P2 C31 1.811(7) . ?
P1 C21 1.815(7) . ?
P1 C11 1.814(7) . ?
P1 C3 1.825(6) . ?
P4 C71 1.812(7) . ?
P4 C81 1.821(7) . ?
P4 C4 1.814(6) . ?
C75 H75 0.9300 . ?
C75 C74 1.358(15) . ?
C75 C76 1.385(11) . ?
C12 H12 0.9300 . ?
C12 C11 1.396(9) . ?
C12 C13 1.385(10) . ?
C45 H45 0.9300 . ?
C45 C46 1.384(11) . ?
C45 C44 1.388(14) . ?
C61 C66 1.396(9) . ?
C61 C62 1.373(10) . ?
C74 H74 0.9300 . ?
C74 C73 1.416(16) . ?
C51 C52 1.378(9) . ?
C51 C56 1.400(10) . ?
C33 H33 0.9300 . ?
C33 C34 1.349(19) . ?
C33 C32 1.392(12) . ?
C21 C26 1.400(10) . ?
C21 C22 1.405(11) . ?
C11 C16 1.409(10) . ?
C85 H85 0.9300 . ?
C85 C86 1.426(14) . ?
C85 C84 1.369(19) . ?
C66 H66 0.9300 . ?
C66 C65 1.385(10) . ?
C71 C76 1.401(11) . ?
C71 C72 1.361(11) . ?
C76 H76 0.9300 . ?
C52 H52 0.9300 . ?
C52 C53 1.397(10) . ?
C72 H72 0.9300 . ?
C72 C73 1.410(12) . ?
C46 H46 0.9300 . ?
C46 C41 1.390(11) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C63 H63 0.9300 . ?
C63 C62 1.400(11) . ?
C63 C64 1.380(13) . ?
C41 C42 1.407(10) . ?
C86 H86 0.9300 . ?
C86 C81 1.387(11) . ?
C16 H16 0.9300 . ?
C16 C15 1.415(12) . ?
C54 H54 0.9300 . ?
C54 C53 1.379(11) . ?
C54 C55 1.381(12) . ?
C82 H82 0.9300 . ?
C82 C83 1.385(12) . ?
C82 C81 1.381(11) . ?
C25 H25 0.9300 . ?
C25 C24 1.380(17) . ?
C25 C26 1.378(12) . ?
C53 H53 0.9300 . ?
C15 H15 0.9300 . ?
C15 C14 1.362(13) . ?
C83 H83 0.9300 . ?
C83 C84 1.392(16) . ?
C34 H34 0.9300 . ?
C34 C35 1.378(19) . ?
C24 H24 0.9300 . ?
C24 C23 1.357(17) . ?
C42 H42 0.9300 . ?
C42 C43 1.393(11) . ?
C31 C32 1.393(12) . ?
C31 C36 1.391(11) . ?
C62 H62 0.9300 . ?
C56 H56 0.9300 . ?
C56 C55 1.385(11) . ?
C73 H73 0.9300 . ?
C65 H65 0.9300 . ?
C65 C64 1.381(12) . ?
C26 H26 0.9300 . ?
C35 H35 0.9300 . ?
C35 C36 1.385(13) . ?
C64 H64 0.9300 . ?
C43 H43 0.9300 . ?
C43 C44 1.352(14) . ?
C23 H23 0.9300 . ?
C23 C22 1.396(12) . ?
C84 H84 0.9300 . ?
C22 H22 0.9300 . ?
C14 H14 0.9300 . ?
C14 C13 1.372(12) . ?
C55 H55 0.9300 . ?
C32 H32 0.9300 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C36 H36 0.9300 . ?
C13 H13 0.9300 . ?
C44 H44 0.9300 . ?
Rh4 Rh3 2.7184(6) . ?
Rh4 Cl4 2.3579(14) . ?
Rh4 P6 2.3138(15) . ?
Rh4 P8 2.3028(16) . ?
Rh4 C2 1.906(6) . ?
Rh3 Cl3 2.3612(16) . ?
Rh3 P7 2.3262(16) . ?
Rh3 P5 2.3035(16) . ?
Rh3 C2 1.922(6) . ?
S2 C2 1.613(6) . ?
P6 C6 1.821(7) . ?
P6 C131 1.828(6) . ?
P6 C121 1.840(7) . ?
P7 C141 1.830(6) . ?
P7 C5 1.828(6) . ?
P7 C151 1.816(7) . ?
P8 C161 1.823(7) . ?
P8 C171 1.826(7) . ?
P8 C5 1.827(6) . ?
P5 C111 1.819(7) . ?
P5 C6 1.828(6) . ?
P5 C101 1.810(8) . ?
C111 C112 1.388(11) . ?
C111 C116 1.401(10) . ?
C124 H124 0.9300 . ?
C124 C125 1.372(11) . ?
C124 C123 1.388(12) . ?
C144 H144 0.9300 . ?
C144 C145 1.367(12) . ?
C144 C143 1.401(12) . ?
C134 H134 0.9300 . ?
C134 C135 1.377(15) . ?
C134 C133 1.382(14) . ?
C173 H173 0.9300 . ?
C173 C174 1.354(16) . ?
C173 C172 1.406(12) . ?
C106 H106 0.9300 . ?
C106 C101 1.410(11) . ?
C106 C105 1.376(12) . ?
C104 H104 0.9300 . ?
C104 C103 1.342(19) . ?
C104 C105 1.385(14) . ?
C145 H145 0.9300 . ?
C145 C146 1.414(10) . ?
C152 H152 0.9300 . ?
C152 C151 1.391(12) . ?
C152 C153 1.380(13) . ?
C166 H166 0.9300 . ?
C166 C161 1.388(11) . ?
C166 C165 1.393(10) . ?
C175 H175 0.9300 . ?
C175 C174 1.354(19) . ?
C175 C176 1.416(15) . ?
C174 H174 0.9300 . ?
C141 C146 1.390(10) . ?
C141 C142 1.378(10) . ?
C163 H163 0.9300 . ?
C163 C164 1.378(17) . ?
C163 C162 1.404(14) . ?
C126 H126 0.9300 . ?
C126 C125 1.394(10) . ?
C126 C121 1.378(10) . ?
C161 C162 1.388(11) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C115 H115 0.9300 . ?
C115 C116 1.392(12) . ?
C115 C114 1.344(15) . ?
C146 H146 0.9300 . ?
C176 H176 0.9300 . ?
C176 C171 1.372(11) . ?
C112 H112 0.9300 . ?
C112 C113 1.405(12) . ?
C103 H103 0.9300 . ?
C103 C102 1.411(16) . ?
C156 H156 0.9300 . ?
C156 C155 1.372(14) . ?
C156 C151 1.380(11) . ?
C143 H143 0.9300 . ?
C143 C142 1.402(10) . ?
C164 H164 0.9300 . ?
C164 C165 1.355(14) . ?
C116 H116 0.9300 . ?
C113 H113 0.9300 . ?
C113 C114 1.377(14) . ?
C114 H114 0.9300 . ?
C171 C172 1.384(12) . ?
C101 C102 1.397(11) . ?
C136 H136 0.9300 . ?
C136 C135 1.379(11) . ?
C136 C131 1.386(10) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C125 H125 0.9300 . ?
C172 H172 0.9300 . ?
C162 H162 0.9300 . ?
C155 H155 0.9300 . ?
C155 C154 1.333(19) . ?
C142 H142 0.9300 . ?
C122 H122 0.9300 . ?
C122 C123 1.386(11) . ?
C122 C121 1.399(10) . ?
C135 H135 0.9300 . ?
C133 H133 0.9300 . ?
C133 C132 1.396(11) . ?
C131 C132 1.375(11) . ?
C102 H102 0.9300 . ?
C165 H165 0.9300 . ?
C123 H123 0.9300 . ?
C153 H153 0.9300 . ?
C153 C154 1.39(2) . ?
C132 H132 0.9300 . ?
C154 H154 0.9300 . ?
C105 H105 0.9300 . ?
C210 C215 1.3900 . ?
C210 C211 1.3900 . ?
C210 C216 1.88(5) . ?
C215 H215 0.9300 . ?
C215 C214 1.3900 . ?
C214 H214 0.9300 . ?
C214 C213 1.3900 . ?
C213 H213 0.9300 . ?
C213 C212 1.3900 . ?
C212 H212 0.9300 . ?
C212 C211 1.3900 . ?
C211 H211 0.9300 . ?
C216 H21A 0.9600 . ?
C216 H21B 0.9600 . ?
C216 H21C 0.9600 . ?
C207 H20A 0.9600 . ?
C207 H20B 0.9600 . ?
C207 H20C 0.9600 . ?
C207 C201 1.424(14) . ?
C201 C202 1.3900 . ?
C201 C206 1.3900 . ?
C202 H202 0.9300 . ?
C202 C203 1.3900 . ?
C203 H203 0.9300 . ?
C203 C204 1.3900 . ?
C204 H204 0.9300 . ?
C204 C205 1.3900 . ?
C205 H205 0.9300 . ?
C205 C206 1.3900 . ?
C206 H206 0.9300 . ?
C221 H221 0.9300 . ?
C221 C220 1.3900 . ?
C221 C222 1.3900 . ?
C220 C225 1.3900 . ?
C220 C226 1.464(18) . ?
C225 H225 0.9300 . ?
C225 C224 1.3900 . ?
C224 H224 0.9300 . ?
C224 C223 1.3900 . ?
C223 H223 0.9300 . ?
C223 C222 1.3900 . ?
C222 H222 0.9300 . ?
C226 H22A 0.9600 . ?
C226 H22B 0.9600 . ?
C226 H22C 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
Cl1 Rh1 Rh2 162.53(4) . . ?
P3 Rh1 Rh2 93.98(4) . . ?
P3 Rh1 Cl1 87.88(5) . . ?
P3 Rh1 P1 173.98(5) . . ?
P1 Rh1 Rh2 92.01(4) . . ?
P1 Rh1 Cl1 86.56(5) . . ?
C1 Rh1 Rh2 45.21(18) . . ?
C1 Rh1 Cl1 152.25(18) . . ?
C1 Rh1 P3 89.89(18) . . ?
C1 Rh1 P1 93.95(18) . . ?
Cl2 Rh2 Rh1 161.89(5) . . ?
P2 Rh2 Rh1 94.58(4) . . ?
P2 Rh2 Cl2 88.38(6) . . ?
P2 Rh2 P4 172.34(6) . . ?
P4 Rh2 Rh1 92.55(4) . . ?
P4 Rh2 Cl2 85.71(6) . . ?
C1 Rh2 Rh1 44.97(18) . . ?
C1 Rh2 Cl2 153.11(19) . . ?
C1 Rh2 P2 88.85(18) . . ?
C1 Rh2 P4 94.21(18) . . ?
C61 P3 Rh1 115.6(2) . . ?
C61 P3 C51 104.4(3) . . ?
C61 P3 C4 103.7(3) . . ?
C51 P3 Rh1 115.7(2) . . ?
C51 P3 C4 103.1(3) . . ?
C4 P3 Rh1 112.86(19) . . ?
C3 P2 Rh2 113.26(19) . . ?
C41 P2 Rh2 113.1(2) . . ?
C41 P2 C3 100.5(3) . . ?
C31 P2 Rh2 114.8(3) . . ?
C31 P2 C3 104.2(3) . . ?
C31 P2 C41 109.8(3) . . ?
C21 P1 Rh1 119.6(2) . . ?
C21 P1 C3 104.7(3) . . ?
C11 P1 Rh1 112.0(2) . . ?
C11 P1 C21 105.4(3) . . ?
C11 P1 C3 101.5(3) . . ?
C3 P1 Rh1 111.8(2) . . ?
C71 P4 Rh2 119.6(2) . . ?
C71 P4 C81 106.0(3) . . ?
C71 P4 C4 105.4(3) . . ?
C81 P4 Rh2 111.1(2) . . ?
C4 P4 Rh2 111.5(2) . . ?
C4 P4 C81 101.5(3) . . ?
C74 C75 H75 119.8 . . ?
C74 C75 C76 120.4(8) . . ?
C76 C75 H75 119.8 . . ?
C11 C12 H12 119.1 . . ?
C13 C12 H12 119.1 . . ?
C13 C12 C11 121.7(7) . . ?
C46 C45 H45 120.1 . . ?
C46 C45 C44 119.8(9) . . ?
C44 C45 H45 120.1 . . ?
C66 C61 P3 120.8(5) . . ?
C62 C61 P3 120.3(5) . . ?
C62 C61 C66 118.7(6) . . ?
C75 C74 H74 119.7 . . ?
C75 C74 C73 120.6(8) . . ?
C73 C74 H74 119.7 . . ?
C52 C51 P3 119.5(5) . . ?
C52 C51 C56 118.9(6) . . ?
C56 C51 P3 121.6(5) . . ?
C34 C33 H33 119.1 . . ?
C34 C33 C32 121.7(12) . . ?
C32 C33 H33 119.1 . . ?
C26 C21 P1 122.4(6) . . ?
C26 C21 C22 118.3(7) . . ?
C22 C21 P1 119.3(6) . . ?
C12 C11 P1 118.0(5) . . ?
C12 C11 C16 118.5(7) . . ?
C16 C11 P1 123.5(6) . . ?
C86 C85 H85 119.3 . . ?
C84 C85 H85 119.3 . . ?
C84 C85 C86 121.4(10) . . ?
C61 C66 H66 119.5 . . ?
C65 C66 C61 121.1(7) . . ?
C65 C66 H66 119.5 . . ?
C76 C71 P4 120.9(6) . . ?
C72 C71 P4 119.6(6) . . ?
C72 C71 C76 119.5(7) . . ?
C75 C76 C71 120.3(8) . . ?
C75 C76 H76 119.9 . . ?
C71 C76 H76 119.9 . . ?
C51 C52 H52 119.7 . . ?
C51 C52 C53 120.5(7) . . ?
C53 C52 H52 119.7 . . ?
C71 C72 H72 119.4 . . ?
C71 C72 C73 121.1(9) . . ?
C73 C72 H72 119.4 . . ?
C45 C46 H46 119.6 . . ?
C45 C46 C41 120.7(8) . . ?
C41 C46 H46 119.6 . . ?
P2 C3 H3A 109.7 . . ?
P2 C3 H3B 109.7 . . ?
P1 C3 P2 109.9(3) . . ?
P1 C3 H3A 109.7 . . ?
P1 C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
C62 C63 H63 120.1 . . ?
C64 C63 H63 120.1 . . ?
C64 C63 C62 119.9(8) . . ?
C46 C41 P2 119.7(5) . . ?
C46 C41 C42 118.2(7) . . ?
C42 C41 P2 121.8(6) . . ?
Rh1 C1 Rh2 89.8(3) . . ?
S1 C1 Rh1 135.1(4) . . ?
S1 C1 Rh2 135.1(4) . . ?
C85 C86 H86 121.0 . . ?
C81 C86 C85 117.9(10) . . ?
C81 C86 H86 121.0 . . ?
C11 C16 H16 121.1 . . ?
C11 C16 C15 117.9(8) . . ?
C15 C16 H16 121.1 . . ?
C53 C54 H54 120.2 . . ?
C53 C54 C55 119.7(7) . . ?
C55 C54 H54 120.2 . . ?
C83 C82 H82 119.0 . . ?
C81 C82 H82 119.0 . . ?
C81 C82 C83 122.1(9) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C26 C25 C24 120.0(9) . . ?
C52 C53 H53 119.9 . . ?
C54 C53 C52 120.2(7) . . ?
C54 C53 H53 119.9 . . ?
C16 C15 H15 118.9 . . ?
C14 C15 C16 122.3(8) . . ?
C14 C15 H15 118.9 . . ?
C82 C83 H83 120.6 . . ?
C82 C83 C84 118.8(10) . . ?
C84 C83 H83 120.6 . . ?
C33 C34 H34 120.5 . . ?
C33 C34 C35 119.0(9) . . ?
C35 C34 H34 120.5 . . ?
C86 C81 P4 122.5(6) . . ?
C82 C81 P4 117.7(6) . . ?
C82 C81 C86 119.8(7) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 C25 120.2(9) . . ?
C23 C24 H24 119.9 . . ?
C41 C42 H42 119.9 . . ?
C43 C42 C41 120.2(8) . . ?
C43 C42 H42 119.9 . . ?
C32 C31 P2 117.0(6) . . ?
C36 C31 P2 124.3(7) . . ?
C36 C31 C32 118.6(8) . . ?
C61 C62 C63 120.6(7) . . ?
C61 C62 H62 119.7 . . ?
C63 C62 H62 119.7 . . ?
C51 C56 H56 119.8 . . ?
C55 C56 C51 120.3(7) . . ?
C55 C56 H56 119.8 . . ?
C74 C73 H73 121.0 . . ?
C72 C73 C74 118.0(10) . . ?
C72 C73 H73 121.0 . . ?
C66 C65 H65 120.2 . . ?
C64 C65 C66 119.6(7) . . ?
C64 C65 H65 120.2 . . ?
C21 C26 H26 119.5 . . ?
C25 C26 C21 120.9(9) . . ?
C25 C26 H26 119.5 . . ?
C34 C35 H35 119.4 . . ?
C34 C35 C36 121.1(10) . . ?
C36 C35 H35 119.4 . . ?
C63 C64 C65 120.1(7) . . ?
C63 C64 H64 119.9 . . ?
C65 C64 H64 119.9 . . ?
C42 C43 H43 119.8 . . ?
C44 C43 C42 120.4(8) . . ?
C44 C43 H43 119.8 . . ?
C24 C23 H23 119.4 . . ?
C24 C23 C22 121.3(10) . . ?
C22 C23 H23 119.4 . . ?
C85 C84 C83 119.8(9) . . ?
C85 C84 H84 120.1 . . ?
C83 C84 H84 120.1 . . ?
C21 C22 H22 120.4 . . ?
C23 C22 C21 119.2(9) . . ?
C23 C22 H22 120.4 . . ?
C15 C14 H14 120.1 . . ?
C15 C14 C13 119.7(7) . . ?
C13 C14 H14 120.1 . . ?
C54 C55 C56 120.4(8) . . ?
C54 C55 H55 119.8 . . ?
C56 C55 H55 119.8 . . ?
C33 C32 C31 119.6(10) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
P3 C4 H4A 109.6 . . ?
P3 C4 H4B 109.6 . . ?
P4 C4 P3 110.1(3) . . ?
P4 C4 H4A 109.6 . . ?
P4 C4 H4B 109.6 . . ?
H4A C4 H4B 108.2 . . ?
C31 C36 H36 120.0 . . ?
C35 C36 C31 119.9(10) . . ?
C35 C36 H36 120.0 . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.9(8) . . ?
C14 C13 H13 120.1 . . ?
C45 C44 H44 119.7 . . ?
C43 C44 C45 120.6(8) . . ?
C43 C44 H44 119.7 . . ?
Cl4 Rh4 Rh3 163.44(4) . . ?
P6 Rh4 Rh3 94.67(4) . . ?
P6 Rh4 Cl4 88.07(5) . . ?
P8 Rh4 Rh3 91.49(4) . . ?
P8 Rh4 Cl4 85.39(5) . . ?
P8 Rh4 P6 173.45(6) . . ?
C2 Rh4 Rh3 44.98(17) . . ?
C2 Rh4 Cl4 151.45(18) . . ?
C2 Rh4 P6 91.07(19) . . ?
C2 Rh4 P8 94.87(19) . . ?
Cl3 Rh3 Rh4 161.12(6) . . ?
P7 Rh3 Rh4 94.88(4) . . ?
P7 Rh3 Cl3 89.18(6) . . ?
P5 Rh3 Rh4 91.49(4) . . ?
P5 Rh3 Cl3 84.42(6) . . ?
P5 Rh3 P7 173.53(6) . . ?
C2 Rh3 Rh4 44.53(17) . . ?
C2 Rh3 Cl3 153.99(18) . . ?
C2 Rh3 P7 91.46(18) . . ?
C2 Rh3 P5 93.89(19) . . ?
C6 P6 Rh4 112.7(2) . . ?
C6 P6 C131 104.6(3) . . ?
C6 P6 C121 103.1(3) . . ?
C131 P6 Rh4 115.4(2) . . ?
C131 P6 C121 103.5(3) . . ?
C121 P6 Rh4 116.2(2) . . ?
C141 P7 Rh3 117.7(2) . . ?
C5 P7 Rh3 112.0(2) . . ?
C5 P7 C141 103.4(3) . . ?
C151 P7 Rh3 114.6(3) . . ?
C151 P7 C141 103.6(3) . . ?
C151 P7 C5 103.9(3) . . ?
C161 P8 Rh4 112.8(2) . . ?
C161 P8 C171 106.6(4) . . ?
C161 P8 C5 101.6(3) . . ?
C171 P8 Rh4 116.3(3) . . ?
C171 P8 C5 105.7(3) . . ?
C5 P8 Rh4 112.6(2) . . ?
C111 P5 Rh3 117.4(3) . . ?
C111 P5 C6 104.1(3) . . ?
C6 P5 Rh3 113.0(2) . . ?
C101 P5 Rh3 111.9(2) . . ?
C101 P5 C111 107.4(3) . . ?
C101 P5 C6 101.6(3) . . ?
C112 C111 P5 119.4(6) . . ?
C112 C111 C116 119.7(7) . . ?
C116 C111 P5 120.8(6) . . ?
C125 C124 H124 120.3 . . ?
C125 C124 C123 119.4(7) . . ?
C123 C124 H124 120.3 . . ?
C145 C144 H144 120.2 . . ?
C145 C144 C143 119.6(7) . . ?
C143 C144 H144 120.2 . . ?
C135 C134 H134 120.3 . . ?
C135 C134 C133 119.3(7) . . ?
C133 C134 H134 120.3 . . ?
C174 C173 H173 119.6 . . ?
C174 C173 C172 120.9(10) . . ?
C172 C173 H173 119.6 . . ?
C101 C106 H106 119.0 . . ?
C105 C106 H106 119.0 . . ?
C105 C106 C101 122.1(8) . . ?
C103 C104 H104 119.5 . . ?
C103 C104 C105 121.0(10) . . ?
C105 C104 H104 119.5 . . ?
C144 C145 H145 119.8 . . ?
C144 C145 C146 120.4(7) . . ?
C146 C145 H145 119.8 . . ?
C151 C152 H152 120.3 . . ?
C153 C152 H152 120.3 . . ?
C153 C152 C151 119.4(11) . . ?
C161 C166 H166 119.3 . . ?
C161 C166 C165 121.4(8) . . ?
C165 C166 H166 119.3 . . ?
C174 C175 H175 119.6 . . ?
C174 C175 C176 120.8(10) . . ?
C176 C175 H175 119.6 . . ?
C173 C174 C175 119.8(9) . . ?
C173 C174 H174 120.1 . . ?
C175 C174 H174 120.1 . . ?
C146 C141 P7 117.8(5) . . ?
C142 C141 P7 123.0(5) . . ?
C142 C141 C146 119.2(6) . . ?
C164 C163 H163 119.0 . . ?
C164 C163 C162 121.9(9) . . ?
C162 C163 H163 119.0 . . ?
C125 C126 H126 119.8 . . ?
C121 C126 H126 119.8 . . ?
C121 C126 C125 120.4(6) . . ?
C166 C161 P8 116.6(5) . . ?
C162 C161 P8 123.8(7) . . ?
C162 C161 C166 119.6(7) . . ?
P6 C6 P5 109.6(3) . . ?
P6 C6 H6A 109.8 . . ?
P6 C6 H6B 109.8 . . ?
P5 C6 H6A 109.8 . . ?
P5 C6 H6B 109.8 . . ?
H6A C6 H6B 108.2 . . ?
C116 C115 H115 119.5 . . ?
C114 C115 H115 119.5 . . ?
C114 C115 C116 121.1(9) . . ?
C145 C146 H146 119.9 . . ?
C141 C146 C145 120.1(7) . . ?
C141 C146 H146 119.9 . . ?
C175 C176 H176 120.2 . . ?
C171 C176 C175 119.6(10) . . ?
C171 C176 H176 120.2 . . ?
C111 C112 H112 120.5 . . ?
C111 C112 C113 118.9(8) . . ?
C113 C112 H112 120.5 . . ?
C104 C103 H103 119.3 . . ?
C104 C103 C102 121.5(10) . . ?
C102 C103 H103 119.3 . . ?
C155 C156 H156 119.7 . . ?
C155 C156 C151 120.6(11) . . ?
C151 C156 H156 119.7 . . ?
C144 C143 H143 120.1 . . ?
C144 C143 C142 119.7(7) . . ?
C142 C143 H143 120.1 . . ?
C163 C164 H164 120.0 . . ?
C165 C164 C163 120.1(8) . . ?
C165 C164 H164 120.0 . . ?
C111 C116 H116 120.4 . . ?
C115 C116 C111 119.3(8) . . ?
C115 C116 H116 120.4 . . ?
C112 C113 H113 119.8 . . ?
C114 C113 C112 120.3(9) . . ?
C114 C113 H113 119.8 . . ?
C115 C114 C113 120.6(8) . . ?
C115 C114 H114 119.7 . . ?
C113 C114 H114 119.7 . . ?
C176 C171 P8 121.9(7) . . ?
C176 C171 C172 119.4(8) . . ?
C172 C171 P8 118.7(6) . . ?
C106 C101 P5 117.5(5) . . ?
C102 C101 P5 124.8(7) . . ?
C102 C101 C106 117.8(8) . . ?
Rh4 C2 Rh3 90.5(3) . . ?
S2 C2 Rh4 135.5(3) . . ?
S2 C2 Rh3 134.0(3) . . ?
C135 C136 H136 119.9 . . ?
C135 C136 C131 120.3(8) . . ?
C131 C136 H136 119.9 . . ?
P7 C5 H5A 109.7 . . ?
P7 C5 H5B 109.7 . . ?
P8 C5 P7 110.0(3) . . ?
P8 C5 H5A 109.7 . . ?
P8 C5 H5B 109.7 . . ?
H5A C5 H5B 108.2 . . ?
C124 C125 C126 120.4(7) . . ?
C124 C125 H125 119.8 . . ?
C126 C125 H125 119.8 . . ?
C173 C172 H172 120.2 . . ?
C171 C172 C173 119.6(9) . . ?
C171 C172 H172 120.2 . . ?
C163 C162 H162 121.1 . . ?
C161 C162 C163 117.7(9) . . ?
C161 C162 H162 121.1 . . ?
C156 C155 H155 119.6 . . ?
C154 C155 C156 120.8(11) . . ?
C154 C155 H155 119.6 . . ?
C141 C142 C143 120.9(7) . . ?
C141 C142 H142 119.6 . . ?
C143 C142 H142 119.6 . . ?
C123 C122 H122 120.2 . . ?
C123 C122 C121 119.5(7) . . ?
C121 C122 H122 120.2 . . ?
C134 C135 C136 120.7(8) . . ?
C134 C135 H135 119.7 . . ?
C136 C135 H135 119.7 . . ?
C152 C151 P7 120.0(6) . . ?
C156 C151 P7 121.1(7) . . ?
C156 C151 C152 118.9(8) . . ?
C134 C133 H133 120.0 . . ?
C134 C133 C132 120.0(9) . . ?
C132 C133 H133 120.0 . . ?
C136 C131 P6 119.8(6) . . ?
C132 C131 P6 120.9(5) . . ?
C132 C131 C136 119.3(6) . . ?
C103 C102 H102 120.5 . . ?
C101 C102 C103 118.9(10) . . ?
C101 C102 H102 120.5 . . ?
C166 C165 H165 120.4 . . ?
C164 C165 C166 119.2(9) . . ?
C164 C165 H165 120.4 . . ?
C124 C123 H123 119.6 . . ?
C122 C123 C124 120.9(7) . . ?
C122 C123 H123 119.6 . . ?
C152 C153 H153 120.0 . . ?
C152 C153 C154 120.0(13) . . ?
C154 C153 H153 120.0 . . ?
C133 C132 H132 119.9 . . ?
C131 C132 C133 120.3(8) . . ?
C131 C132 H132 119.9 . . ?
C155 C154 C153 120.3(9) . . ?
C155 C154 H154 119.9 . . ?
C153 C154 H154 119.9 . . ?
C126 C121 P6 118.8(5) . . ?
C126 C121 C122 119.4(6) . . ?
C122 C121 P6 121.7(5) . . ?
C106 C105 C104 118.7(10) . . ?
C106 C105 H105 120.7 . . ?
C104 C105 H105 120.7 . . ?
C215 C210 C211 120.0 . . ?
C215 C210 C216 130.2(18) . . ?
C211 C210 C216 109.7(18) . . ?
C210 C215 H215 120.0 . . ?
C210 C215 C214 120.0 . . ?
C214 C215 H215 120.0 . . ?
C215 C214 H214 120.0 . . ?
C213 C214 C215 120.0 . . ?
C213 C214 H214 120.0 . . ?
C214 C213 H213 120.0 . . ?
C212 C213 C214 120.0 . . ?
C212 C213 H213 120.0 . . ?
C213 C212 H212 120.0 . . ?
C213 C212 C211 120.0 . . ?
C211 C212 H212 120.0 . . ?
C210 C211 H211 120.0 . . ?
C212 C211 C210 120.0 . . ?
C212 C211 H211 120.0 . . ?
C210 C216 H21A 109.5 . . ?
C210 C216 H21B 109.5 . . ?
C210 C216 H21C 109.5 . . ?
H21A C216 H21B 109.5 . . ?
H21A C216 H21C 109.5 . . ?
H21B C216 H21C 109.5 . . ?
H20A C207 H20B 109.5 . . ?
H20A C207 H20C 109.5 . . ?
H20B C207 H20C 109.5 . . ?
C201 C207 H20A 109.5 . . ?
C201 C207 H20B 109.5 . . ?
C201 C207 H20C 109.5 . . ?
C202 C201 C207 119.3(10) . . ?
C202 C201 C206 120.0 . . ?
C206 C201 C207 120.7(10) . . ?
C201 C202 H202 120.0 . . ?
C203 C202 C201 120.0 . . ?
C203 C202 H202 120.0 . . ?
C202 C203 H203 120.0 . . ?
C202 C203 C204 120.0 . . ?
C204 C203 H203 120.0 . . ?
C203 C204 H204 120.0 . . ?
C205 C204 C203 120.0 . . ?
C205 C204 H204 120.0 . . ?
C204 C205 H205 120.0 . . ?
C204 C205 C206 120.0 . . ?
C206 C205 H205 120.0 . . ?
C201 C206 H206 120.0 . . ?
C205 C206 C201 120.0 . . ?
C205 C206 H206 120.0 . . ?
C220 C221 H221 120.0 . . ?
C220 C221 C222 120.0 . . ?
C222 C221 H221 120.0 . . ?
C221 C220 C225 120.0 . . ?
C221 C220 C226 113(2) . . ?
C225 C220 C226 127(2) . . ?
C220 C225 H225 120.0 . . ?
C224 C225 C220 120.0 . . ?
C224 C225 H225 120.0 . . ?
C225 C224 H224 120.0 . . ?
C223 C224 C225 120.0 . . ?
C223 C224 H224 120.0 . . ?
C224 C223 H223 120.0 . . ?
C224 C223 C222 120.0 . . ?
C222 C223 H223 120.0 . . ?
C221 C222 H222 120.0 . . ?
C223 C222 C221 120.0 . . ?
C223 C222 H222 120.0 . . ?
C220 C226 H22A 109.5 . . ?
C220 C226 H22B 109.5 . . ?
C220 C226 H22C 109.5 . . ?
H22A C226 H22B 109.5 . . ?
H22A C226 H22C 109.5 . . ?
H22B C226 H22C 109.5 . . ?


_ins_header                      
;
TITL HB_1164-5-1_scale in P-1 
REM P-1 (#2 in standard setting)
CELL 1.54184  16.313872  19.537451  22.489289  71.3324  72.9963  79.9480
ZERR    3.00   0.000297   0.000342   0.000389   0.0016   0.0016   0.0015
LATT  1
SFAC C H P S Cl Rh
UNIT 300.00 300.00 24.00 6.00 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:
;
_oxdiff_exptl_absorpt_empirical_full_max 1.558
_oxdiff_exptl_absorpt_empirical_full_min 0.663
####################################################################### 
# 
# 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_TM001
_database_code_depnum_ccdc_archive 'CCDC 2013311'
loop_
_audit_author_name
_audit_author_address
'Malose Jack Mphahlele'
;University of South Africa
South Africa
;
_audit_update_record             
;
2020-07-01 deposited with the CCDC.	2020-09-02 downloaded from the CCDC.
;

_audit_creation_date             2019-09-13T07:36:02-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_formula_moiety         'C15 H10 Br Cl I N O2'
_chemical_formula_sum            'C15 H10 Br Cl I N O2'
_chemical_formula_weight         478.5

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   5.0083(2)
_cell_length_b                   9.7548(3)
_cell_length_c                   31.9640(10)
_cell_angle_alpha                90
_cell_angle_beta                 92.576(2)
_cell_angle_gamma                90
_cell_volume                     1560.02(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    373(2)
_cell_measurement_reflns_used    8112
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      28.01
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.616
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.304
_exptl_crystal_density_diffrn    2.037
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             912
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 3 1 0.265
-1 3 3 0.28
1 -3 -3 0.303
1 1 -3 0.164
-1 -1 3 0.155
1 1 3 0.131
-1 -1 -4 0.061
1 1 4 0.145
-1 0 -5 0.058
1 0 5 0.152

_exptl_special_details           
;
 Absorption corrections were made using the program SADABS
        (Sheldrick, 1996)
;

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

_exptl_absorpt_coefficient_mu    4.787
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_absorpt_correction_T_min  0.365
_exptl_absorpt_correction_T_max  0.7457
_shelx_estimated_absorpt_T_min   0.156
_shelx_estimated_absorpt_T_max   0.324

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

_diffrn_ambient_temperature      373(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device_type  'Bruker D8 Venture Photon CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_number            31032
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         2.183
_diffrn_reflns_theta_max         28
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_Friedel_coverage         0
_reflns_number_total             3781
_reflns_number_gt                3303
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT-Plus (Bruker, 2016)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker 2016)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'Ortep for Windows (Farrugia, 2012) and Mercury (Macrae et al., 2006)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     'dual - dual-space method e.g. SHELXD'
_atom_sites_solution_secondary   'dual - dual-space method e.g. SHELXD'
_atom_sites_solution_hydrogens   mixed

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0396P)²+6.8845P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3781
_refine_ls_number_parameters     263
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0416
_refine_ls_wR_factor_ref         0.1059
_refine_ls_wR_factor_gt          0.1013
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.114
_refine_diff_density_min         -1.992
_refine_diff_density_rms         0.125

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6931(11) 0.6775(5) 0.67719(17) 0.0408(12) Uani 1 1 d . . . . .
C2 C 0.4898(9) 0.5747(4) 0.66531(15) 0.0312(9) Uani 1 1 d . . . . .
C3 C 0.4385(9) 0.4607(4) 0.69161(14) 0.0283(9) Uani 1 1 d . . . . .
C4 C 0.2367(9) 0.3685(5) 0.67779(14) 0.0305(9) Uani 1 1 d . . . . .
C5 C 0.0928(9) 0.3865(5) 0.64076(14) 0.0326(9) Uani 1 1 d . . . . .
H5 H -0.040438 0.32449 0.632563 0.039 Uiso 1 1 calc R U . . .
C6 C 0.1472(9) 0.4984(5) 0.61545(14) 0.0314(9) Uani 1 1 d . . . . .
C7 C 0.3424(9) 0.5906(5) 0.62729(14) 0.0322(9) Uani 1 1 d . . . . .
H7 H 0.377616 0.664382 0.609963 0.039 Uiso 1 1 calc R U . . .
C8A C 0.7868(15) 0.7760(8) 0.6414(3) 0.037(2) Uani 0.626(11) 1 d . . P A 1
H8A H 0.793134 0.738745 0.613033 0.044 Uiso 0.626(11) 1 calc R U P A 1
C9A C 0.722(2) 0.9235(10) 0.6460(3) 0.043(2) Uani 0.626(11) 1 d . . P A 1
H9A H 0.615447 0.952881 0.669366 0.052 Uiso 0.626(11) 1 calc R U P A 1
O2A O 0.9873(14) 0.8721(7) 0.6546(3) 0.060(3) Uani 0.626(11) 1 d . . P A 1
C8B C 0.624(2) 0.8232(11) 0.6627(4) 0.029(3) Uani 0.374(11) 1 d . . P A 2
H8B H 0.435513 0.84887 0.658135 0.035 Uiso 0.374(11) 1 calc R U P A 2
C9B C 0.821(3) 0.8790(16) 0.6349(5) 0.034(3) Uani 0.374(11) 1 d . . P A 2
H9B H 0.969485 0.822565 0.625842 0.04 Uiso 0.374(11) 1 calc R U P A 2
O2B O 0.809(2) 0.9229(10) 0.6780(3) 0.047(3) Uani 0.374(11) 1 d . . P A 2
C10 C 0.7036(15) 1.0025(7) 0.6060(2) 0.063(2) Uani 1 1 d . . . . .
C11A C 0.445(3) 1.0899(16) 0.6043(5) 0.054(3) Uani 0.494(6) 1 d . . P A 1
H11A H 0.32292 1.086396 0.625353 0.065 Uiso 0.494(6) 1 calc R U P A 1
C12A C 0.407(3) 1.1752(16) 0.5689(5) 0.054(4) Uani 0.494(6) 1 d . . P A 1
H12A H 0.257531 1.231644 0.56595 0.065 Uiso 0.494(6) 1 calc R U P A 1
C11B C 0.591(3) 1.1064(14) 0.6093(4) 0.042(3) Uani 0.494(6) 1 d . . P A 2
H11B H 0.537964 1.130583 0.63589 0.05 Uiso 0.494(6) 1 calc R U P A 2
C12B C 0.530(3) 1.1945(15) 0.5773(5) 0.043(3) Uani 0.494(6) 1 d . . P A 2
H12B H 0.437994 1.274516 0.583214 0.052 Uiso 0.494(6) 1 calc R U P A 2
C13 C 0.5941(13) 1.1729(7) 0.5391(2) 0.0550(15) Uani 1 1 d . . . . .
C14A C 0.833(3) 1.1117(19) 0.5456(5) 0.074(5) Uani 0.506(6) 1 d . . P A 1
H14A H 0.968772 1.127614 0.527237 0.089 Uiso 0.506(6) 1 calc R U P A 1
C15A C 0.878(3) 1.0277(18) 0.5785(6) 0.068(4) Uani 0.506(6) 1 d . . P A 1
H15A H 1.044275 0.985463 0.581677 0.082 Uiso 0.506(6) 1 calc R U P A 1
C14B C 0.719(3) 1.0433(14) 0.5298(3) 0.052(3) Uani 0.506(6) 1 d . . P A 2
H14B H 0.747108 1.017962 0.502276 0.062 Uiso 0.506(6) 1 calc R U P A 2
C15B C 0.797(3) 0.9575(14) 0.5629(4) 0.058(3) Uani 0.506(6) 1 d . . P A 2
H15B H 0.897594 0.878624 0.559318 0.07 Uiso 0.506(6) 1 calc R U P A 2
N1 N 0.5727(9) 0.4440(5) 0.72926(13) 0.0352(9) Uani 1 1 d . . . . .
O1 O 0.8370(8) 0.6731(4) 0.70836(12) 0.0467(9) Uani 1 1 d . . . . .
Cl1 Cl 0.5200(5) 1.2815(2) 0.49726(7) 0.0859(6) Uani 1 1 d . . . . .
Br1 Br -0.04867(11) 0.51822(6) 0.56198(2) 0.04269(15) Uani 1 1 d . . . . .
I1 I 0.14893(7) 0.19560(3) 0.71369(2) 0.03900(12) Uani 1 1 d . . . . .
H1A H 0.546(13) 0.363(7) 0.743(2) 0.055(18) Uiso 1 1 d . . . . .
H1B H 0.713(13) 0.491(7) 0.734(2) 0.048(18) Uiso 1 1 d . . . . .



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.204(6) . ?
C1 C2 1.466(7) . ?
C1 C8B 1.531(12) . ?
C1 C8A 1.581(10) . ?
C2 C7 1.402(6) . ?
C2 C3 1.424(6) . ?
C3 N1 1.362(6) . ?
C3 C4 1.409(6) . ?
C4 C5 1.369(6) . ?
C4 I1 2.097(4) . ?
C5 C6 1.393(7) . ?
C5 H5 0.93 . ?
C6 C7 1.369(7) . ?
C6 Br1 1.941(4) . ?
C7 H7 0.93 . ?
C8A O2A 1.424(10) . ?
C8A C9A 1.484(13) . ?
C8A H8A 0.98 . ?
C9A O2A 1.435(14) . ?
C9A C10 1.494(12) . ?
C9A H9A 0.98 . ?
C8B O2B 1.415(14) . ?
C8B C9B 1.46(2) . ?
C8B H8B 0.98 . ?
C9B O2B 1.45(2) . ?
C9B C10 1.613(17) . ?
C9B H9B 0.98 . ?
C10 C11B 1.168(15) . ?
C10 C15A 1.290(17) . ?
C10 C15B 1.536(16) . ?
C10 C11A 1.549(17) . ?
C11A C12A 1.41(2) . ?
C11A H11A 0.93 . ?
C12A C13 1.368(19) . ?
C12A H12A 0.93 . ?
C11B C12B 1.36(2) . ?
C11B H11B 0.93 . ?
C12B C13 1.295(17) . ?
C12B H12B 0.93 . ?
C13 C14A 1.347(17) . ?
C13 C14B 1.448(14) . ?
C13 Cl1 1.733(6) . ?
C14A C15A 1.34(2) . ?
C14A H14A 0.93 . ?
C15A H15A 0.93 . ?
C14B C15B 1.392(17) . ?
C14B H14B 0.93 . ?
C15B H15B 0.93 . ?
N1 H1A 0.92(7) . ?
N1 H1B 0.85(7) . ?

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
O1 C1 C2 125.0(5) . . ?
O1 C1 C8B 113.7(6) . . ?
C2 C1 C8B 114.3(6) . . ?
O1 C1 C8A 115.7(5) . . ?
C2 C1 C8A 117.0(5) . . ?
C7 C2 C3 119.7(4) . . ?
C7 C2 C1 118.8(4) . . ?
C3 C2 C1 121.5(4) . . ?
N1 C3 C4 121.2(4) . . ?
N1 C3 C2 121.4(4) . . ?
C4 C3 C2 117.4(4) . . ?
C5 C4 C3 122.1(4) . . ?
C5 C4 I1 117.5(3) . . ?
C3 C4 I1 120.5(3) . . ?
C4 C5 C6 119.6(4) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C7 C6 C5 120.6(4) . . ?
C7 C6 Br1 120.3(3) . . ?
C5 C6 Br1 119.0(3) . . ?
C6 C7 C2 120.6(4) . . ?
C6 C7 H7 119.7 . . ?
C2 C7 H7 119.7 . . ?
O2A C8A C9A 59.1(6) . . ?
O2A C8A C1 114.5(7) . . ?
C9A C8A C1 116.4(8) . . ?
O2A C8A H8A 117.9 . . ?
C9A C8A H8A 117.9 . . ?
C1 C8A H8A 117.9 . . ?
O2A C9A C8A 58.4(6) . . ?
O2A C9A C10 111.5(10) . . ?
C8A C9A C10 114.9(9) . . ?
O2A C9A H9A 119.2 . . ?
C8A C9A H9A 119.2 . . ?
C10 C9A H9A 119.2 . . ?
C8A O2A C9A 62.5(6) . . ?
O2B C8B C9B 60.4(9) . . ?
O2B C8B C1 113.4(9) . . ?
C9B C8B C1 112.3(11) . . ?
O2B C8B H8B 119.1 . . ?
C9B C8B H8B 119.1 . . ?
C1 C8B H8B 119.1 . . ?
O2B C9B C8B 58.2(9) . . ?
O2B C9B C10 107.2(13) . . ?
C8B C9B C10 112.8(13) . . ?
O2B C9B H9B 120.8 . . ?
C8B C9B H9B 120.8 . . ?
C10 C9B H9B 120.8 . . ?
C8B O2B C9B 61.5(8) . . ?
C15A C10 C9A 131.6(10) . . ?
C11B C10 C15B 120.0(9) . . ?
C15A C10 C11A 117.6(10) . . ?
C9A C10 C11A 109.4(9) . . ?
C11B C10 C9B 139.5(11) . . ?
C15B C10 C9B 100.5(10) . . ?
C12A C11A C10 115.8(13) . . ?
C12A C11A H11A 122.1 . . ?
C10 C11A H11A 122.1 . . ?
C13 C12A C11A 118.5(13) . . ?
C13 C12A H12A 120.8 . . ?
C11A C12A H12A 120.8 . . ?
C10 C11B C12B 124.8(13) . . ?
C10 C11B H11B 117.6 . . ?
C12B C11B H11B 117.6 . . ?
C13 C12B C11B 123.5(13) . . ?
C13 C12B H12B 118.3 . . ?
C11B C12B H12B 118.3 . . ?
C14A C13 C12A 122.1(10) . . ?
C12B C13 C14B 117.6(9) . . ?
C12B C13 Cl1 125.1(8) . . ?
C14A C13 Cl1 123.3(8) . . ?
C12A C13 Cl1 113.5(8) . . ?
C14B C13 Cl1 117.1(6) . . ?
C15A C14A C13 120.5(13) . . ?
C15A C14A H14A 119.7 . . ?
C13 C14A H14A 119.7 . . ?
C10 C15A C14A 123.7(14) . . ?
C10 C15A H15A 118.2 . . ?
C14A C15A H15A 118.2 . . ?
C15B C14B C13 118.5(10) . . ?
C15B C14B H14B 120.7 . . ?
C13 C14B H14B 120.7 . . ?
C14B C15B C10 115.1(11) . . ?
C14B C15B H15B 122.5 . . ?
C10 C15B H15B 122.5 . . ?
C3 N1 H1A 118(4) . . ?
C3 N1 H1B 118(4) . . ?
H1A N1 H1B 121(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C7 -177.9(5) . . . . ?
C8B C1 C2 C7 33.5(8) . . . . ?
C8A C1 C2 C7 -16.1(7) . . . . ?
O1 C1 C2 C3 2.6(9) . . . . ?
C8B C1 C2 C3 -146.1(7) . . . . ?
C8A C1 C2 C3 164.4(5) . . . . ?
C7 C2 C3 N1 -178.2(4) . . . . ?
C1 C2 C3 N1 1.3(7) . . . . ?
C7 C2 C3 C4 -0.4(6) . . . . ?
C1 C2 C3 C4 179.1(4) . . . . ?
N1 C3 C4 C5 177.5(4) . . . . ?
C2 C3 C4 C5 -0.3(7) . . . . ?
N1 C3 C4 I1 -3.1(6) . . . . ?
C2 C3 C4 I1 179.1(3) . . . . ?
C3 C4 C5 C6 0.6(7) . . . . ?
I1 C4 C5 C6 -178.8(4) . . . . ?
C4 C5 C6 C7 -0.2(7) . . . . ?
C4 C5 C6 Br1 177.5(3) . . . . ?
C5 C6 C7 C2 -0.5(7) . . . . ?
Br1 C6 C7 C2 -178.2(4) . . . . ?
C3 C2 C7 C6 0.8(7) . . . . ?
C1 C2 C7 C6 -178.7(5) . . . . ?
O1 C1 C8A O2A -15.6(9) . . . . ?
C2 C1 C8A O2A -179.1(6) . . . . ?
O1 C1 C8A C9A -81.8(8) . . . . ?
C2 C1 C8A C9A 114.8(7) . . . . ?
C1 C8A C9A O2A 104.0(8) . . . . ?
O2A C8A C9A C10 100.9(10) . . . . ?
C1 C8A C9A C10 -155.1(7) . . . . ?
C1 C8A O2A C9A -107.3(8) . . . . ?
C10 C9A O2A C8A -106.8(9) . . . . ?
O1 C1 C8B O2B 21.7(13) . . . . ?
C2 C1 C8B O2B 174.0(8) . . . . ?
O1 C1 C8B C9B 87.8(11) . . . . ?
C2 C1 C8B C9B -119.9(10) . . . . ?
C1 C8B C9B O2B -105.1(11) . . . . ?
O2B C8B C9B C10 -96.6(13) . . . . ?
C1 C8B C9B C10 158.2(9) . . . . ?
C1 C8B O2B C9B 103.3(12) . . . . ?
C10 C9B O2B C8B 106.6(11) . . . . ?
O2A C9A C10 C15A 2.1(17) . . . . ?
C8A C9A C10 C15A -61.9(16) . . . . ?
O2A C9A C10 C11A -163.6(9) . . . . ?
C8A C9A C10 C11A 132.4(11) . . . . ?
O2B C9B C10 C11B -10.4(19) . . . . ?
C8B C9B C10 C11B 51.6(19) . . . . ?
O2B C9B C10 C15B 165.9(11) . . . . ?
C8B C9B C10 C15B -132.1(13) . . . . ?
C15A C10 C11A C12A 9(2) . . . . ?
C9A C10 C11A C12A 177.2(12) . . . . ?
C10 C11A C12A C13 1(2) . . . . ?
C15B C10 C11B C12B 0(2) . . . . ?
C9B C10 C11B C12B 176.1(13) . . . . ?
C10 C11B C12B C13 -1(2) . . . . ?
C11B C12B C13 C14B 4.6(19) . . . . ?
C11B C12B C13 Cl1 179.6(10) . . . . ?
C11A C12A C13 C14A -12(2) . . . . ?
C11A C12A C13 Cl1 179.5(12) . . . . ?
C12A C13 C14A C15A 13(2) . . . . ?
Cl1 C13 C14A C15A -179.5(14) . . . . ?
C9A C10 C15A C14A -173.9(14) . . . . ?
C11A C10 C15A C14A -9(2) . . . . ?
C13 C14A C15A C10 -2(3) . . . . ?
C12B C13 C14B C15B -8.6(19) . . . . ?
Cl1 C13 C14B C15B 176.0(11) . . . . ?
C13 C14B C15B C10 8(2) . . . . ?
C11B C10 C15B C14B -4.4(19) . . . . ?
C9B C10 C15B C14B 178.4(13) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1A O1 0.92(7) 2.46(7) 3.328(6) 156(5) 2_646 yes
N1 H1B O1 0.85(7) 2.06(7) 2.697(6) 131(6) . yes

####################################################################### 
# 
# 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_1234-1-1_scale
_database_code_depnum_ccdc_archive 'CCDC 2013310'
loop_
_audit_author_name
_audit_author_address
'Harrison Barnett'
;Australian National University
Australia
;
#Added by publCIF



_audit_update_record             
;
2020-08-20 deposited with the CCDC.	2020-09-02 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT420_hb_1234-1-1_scale   
;
PROBLEM: D-H Without Acceptor       O1       --H1B      .     Please Check 
RESPONSE: The coordinated H~2~O solvent molecule disobeys the standard 
Jeffrey model of H-Bond donor-acceptor balance when the DMAD ester groups
 do not engage in Hydrogen-bonding with the solvent.
;
# end Validation Reply Form
_publcif_datablock.id            {5e4cbb30-8cc3-4d18-877a-ae5159864aef}
# publcif _publ_body_element loop end
_audit_creation_date             2020-02-12
_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         'C57 H52 Cl2 O5 P4 Rh2 S, C H Cl3'
_chemical_formula_sum            'C58 H53 Cl5 O5 P4 Rh2 S'
_chemical_formula_weight         1369.01
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   12.7306(2)
_cell_length_b                   15.6417(3)
_cell_length_c                   30.6406(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.4550(10)
_cell_angle_gamma                90
_cell_volume                     6095.81(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7029
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      70.8700
_cell_measurement_theta_min      4.6230
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.075
_exptl_absorpt_correction_T_max  0.955
_exptl_absorpt_correction_T_min  0.608
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.36a (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
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    1.492
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2768
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -9 -10 0.0192
0 9 7 0.0206
2 4 -17 0.0577
-2 -4 17 0.0577
8 -2 0 0.0203
-8 3 -1 0.0055

_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.032
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
0.1673 -8.6993 -10.2680 -0.2228 -0.9342 -0.2786
0.2413 9.4387 7.2877 0.2081 0.8740 0.4390
2.3753 4.1639 -17.4574 -0.0887 -0.3632 0.9275
-2.3753 -4.1639 17.4574 0.0887 0.3632 -0.9275
8.0910 -1.9878 -0.1502 -0.9947 0.0253 0.0997
-7.9295 2.6623 -1.0292 0.9996 -0.0253 -0.0092

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0482
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            19450
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.045
_diffrn_reflns_theta_min         4.041
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -82.00  -6.00   1.00   15.00    --  -36.03 125.00 120.00   76
  2  ω    -47.00  27.00   1.00   15.00    --  -36.03  57.00   0.00   74
  3  ω     27.00  84.00   1.00   15.00    --   36.03-125.00  90.00   57
  4  ω     27.00  84.00   1.00   15.00    --   36.03-125.00 -60.00   57
  5  ω     36.00 106.00   1.00   70.00    --  105.15 -95.00 150.00   70
  6  ω     49.00 123.00   1.00   70.00    --  105.15 -61.00 -60.00   74
  7  ω    114.00 169.00   1.00   70.00    --  105.15  77.00 -30.00   55
  8  ω     36.00  85.00   1.00   70.00    --  105.15 -95.00-120.00   49
  9  ω     56.00 121.00   1.00   70.00    --  105.15 -45.00-150.00   65
 10  ω     88.00 121.00   1.00   70.00    --  105.15  45.00   0.00   33
 11  ω     92.00 160.00   1.00   70.00    --  105.15  61.00  60.00   68
;
_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      -0.1161063000
_diffrn_orient_matrix_UB_12      0.0281121000
_diffrn_orient_matrix_UB_13      -0.0040106000
_diffrn_orient_matrix_UB_21      0.0192014000
_diffrn_orient_matrix_UB_22      0.0625172000
_diffrn_orient_matrix_UB_23      0.0383297000
_diffrn_orient_matrix_UB_31      0.0290984000
_diffrn_orient_matrix_UB_32      0.0707104000
_diffrn_orient_matrix_UB_33      -0.0323030000
_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                9442
_reflns_number_total             11380
_reflns_odcompleteness_completeness 98.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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 1.171.40.36a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.36a (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         1.190
_refine_diff_density_min         -1.285
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     679
_refine_ls_number_reflns         11380
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0485
_refine_ls_restrained_S_all      1.034
_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)+(0.0609P)²+11.7057P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1209
_refine_ls_wR_factor_ref         0.1282
_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, All O(H,H) groups
2.a Rotating group:
 O1(H1A,H1B)
2.b Ternary CH refined with riding coordinates:
 C101(H101)
2.c Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C8(H8A,H8B)
2.d Aromatic/amide H refined with riding coordinates:
 C85(H85), C35(H35), C44(H44), C64(H64), C55(H55), C15(H15), C66(H66),
 C13(H13), C26(H26), C84(H84), C32(H32), C25(H25), C34(H34), C56(H56), C45(H45),
  C63(H63), C16(H16), C86(H86), C72(H72), C53(H53), C22(H22), C54(H54),
 C82(H82), C46(H46), C23(H23), C74(H74), C14(H14), C76(H76), C73(H73), C12(H12),
  C62(H62), C52(H52), C42(H42), C36(H36), C33(H33), C65(H65), C43(H43),
 C24(H24), C83(H83), C75(H75)
2.e Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C5(H5A,H5B,H5C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.40120(3) 0.40603(2) 0.59729(2) 0.02679(9) Uani 1 1 d . . . . .
Rh2 Rh 0.35608(3) 0.28671(2) 0.68736(2) 0.02791(9) Uani 1 1 d . . . . .
Cl2 Cl 0.38391(10) 0.16705(7) 0.74020(4) 0.0390(3) Uani 1 1 d . . . . .
Cl1 Cl 0.53496(9) 0.39433(8) 0.54136(4) 0.0378(2) Uani 1 1 d . . . . .
S1 S 0.53222(11) 0.24298(9) 0.63487(4) 0.0412(3) Uani 1 1 d . . . . .
P1 P 0.27982(9) 0.31604(7) 0.55937(3) 0.0272(2) Uani 1 1 d . . . . .
P4 P 0.45349(9) 0.38895(7) 0.72826(3) 0.0252(2) Uani 1 1 d . . . . .
P2 P 0.23361(9) 0.20925(7) 0.64335(4) 0.0276(2) Uani 1 1 d . . . . .
P3 P 0.50805(9) 0.49199(7) 0.64387(3) 0.0268(2) Uani 1 1 d . . . . .
O5 O 0.1564(3) 0.3415(3) 0.72682(13) 0.0506(10) Uani 1 1 d . . . . .
O2 O 0.1287(4) 0.4926(3) 0.60271(16) 0.0666(14) Uani 1 1 d . . . . .
O1 O 0.3536(3) 0.5207(2) 0.55384(12) 0.0431(8) Uani 1 1 d . . . . .
H1A H 0.391120 0.521770 0.531078 0.065 Uiso 1 1 d GR . . . .
H1B H 0.369402 0.567780 0.567128 0.065 Uiso 1 1 d GR . . . .
O3 O 0.2466(3) 0.5799(3) 0.63372(16) 0.0567(11) Uani 1 1 d . . . . .
O4 O 0.1350(4) 0.4758(3) 0.70390(15) 0.0648(13) Uani 1 1 d . . . . .
C85 C 0.7494(5) 0.3975(4) 0.7860(2) 0.0545(15) Uani 1 1 d . . . . .
H85 H 0.792046 0.437687 0.800413 0.065 Uiso 1 1 calc R . . . .
C35 C 0.4012(5) -0.0081(4) 0.61876(19) 0.0487(13) Uani 1 1 d . . . . .
H35 H 0.463432 -0.033343 0.629259 0.058 Uiso 1 1 calc R . . . .
C44 C -0.0667(5) 0.1163(4) 0.7080(2) 0.0546(15) Uani 1 1 d . . . . .
H44 H -0.126297 0.095838 0.721142 0.065 Uiso 1 1 calc R . . . .
C64 C 0.8670(5) 0.4703(6) 0.6637(2) 0.073(2) Uani 1 1 d . . . . .
H64 H 0.939263 0.466517 0.669061 0.088 Uiso 1 1 calc R . . . .
C55 C 0.5468(6) 0.7109(4) 0.57667(19) 0.0533(15) Uani 1 1 d . . . . .
H55 H 0.576690 0.725257 0.550497 0.064 Uiso 1 1 calc R . . . .
C6 C 0.1791(4) 0.4082(3) 0.70134(16) 0.0372(11) Uani 1 1 d . . . . .
C15 C 0.0366(5) 0.4103(4) 0.4800(2) 0.0539(15) Uani 1 1 d . . . . .
H15 H -0.036484 0.411219 0.478603 0.065 Uiso 1 1 calc R . . . .
C66 C 0.7029(5) 0.4086(4) 0.6359(2) 0.0529(15) Uani 1 1 d . . . . .
H66 H 0.666402 0.364513 0.621641 0.063 Uiso 1 1 calc R . . . .
C13 C 0.1973(5) 0.4440(5) 0.4485(2) 0.0585(17) Uani 1 1 d . . . . .
H13 H 0.233683 0.468021 0.425871 0.070 Uiso 1 1 calc R . . . .
C26 C 0.4238(4) 0.1905(3) 0.53237(16) 0.0381(11) Uani 1 1 d . . . . .
H26 H 0.472293 0.214382 0.552421 0.046 Uiso 1 1 calc R . . . .
C84 C 0.7845(4) 0.3151(4) 0.7815(2) 0.0519(14) Uani 1 1 d . . . . .
H84 H 0.851209 0.299901 0.792434 0.062 Uiso 1 1 calc R . . . .
C32 C 0.2177(5) 0.0671(4) 0.5874(2) 0.0554(15) Uani 1 1 d . . . . .
H32 H 0.154712 0.091321 0.577060 0.066 Uiso 1 1 calc R . . . .
C25 C 0.4520(5) 0.1205(3) 0.50740(19) 0.0471(13) Uani 1 1 d . . . . .
H25 H 0.518875 0.097015 0.511328 0.057 Uiso 1 1 calc R . . . .
C34 C 0.3408(6) -0.0474(4) 0.5863(2) 0.0663(19) Uani 1 1 d . . . . .
H34 H 0.360656 -0.100487 0.575740 0.080 Uiso 1 1 calc R . . . .
C56 C 0.5419(5) 0.6261(4) 0.58933(17) 0.0445(12) Uani 1 1 d . . . . .
H56 H 0.567040 0.583610 0.571314 0.053 Uiso 1 1 calc R . . . .
C45 C 0.0314(4) 0.0888(4) 0.72236(19) 0.0478(13) Uani 1 1 d . . . . .
H45 H 0.037903 0.049556 0.745109 0.057 Uiso 1 1 calc R . . . .
C63 C 0.8146(5) 0.5423(6) 0.6762(2) 0.067(2) Uani 1 1 d . . . . .
H63 H 0.851747 0.588010 0.688562 0.080 Uiso 1 1 calc R . . . .
C2 C 0.2821(3) 0.4340(3) 0.63640(14) 0.0278(9) Uani 1 1 d . . . . .
C16 C 0.0906(4) 0.3737(4) 0.51585(18) 0.0458(13) Uani 1 1 d . . . . .
H16 H 0.053397 0.350558 0.538492 0.055 Uiso 1 1 calc R . . . .
C81 C 0.5861(4) 0.3612(3) 0.74820(13) 0.0294(9) Uani 1 1 d . . . . .
C21 C 0.3238(4) 0.2246(3) 0.52735(15) 0.0344(10) Uani 1 1 d . . . . .
C9 C 0.4672(4) 0.4921(3) 0.70020(14) 0.0298(9) Uani 1 1 d . . . . .
H9A H 0.399997 0.521258 0.700722 0.036 Uiso 1 1 calc R . . . .
H9B H 0.517433 0.526233 0.717310 0.036 Uiso 1 1 calc R . . . .
C86 C 0.6511(5) 0.4209(3) 0.76931(19) 0.0452(13) Uani 1 1 d . . . . .
H86 H 0.628241 0.477061 0.772211 0.054 Uiso 1 1 calc R . . . .
C11 C 0.1995(4) 0.3716(3) 0.51788(15) 0.0338(10) Uani 1 1 d . . . . .
C72 C 0.3396(5) 0.3634(4) 0.80246(17) 0.0433(12) Uani 1 1 d . . . . .
H72 H 0.339828 0.306342 0.793942 0.052 Uiso 1 1 calc R . . . .
C61 C 0.6506(4) 0.4789(4) 0.65005(15) 0.0368(11) Uani 1 1 d . . . . .
C53 C 0.4635(5) 0.7530(3) 0.64134(17) 0.0447(12) Uani 1 1 d . . . . .
H53 H 0.436636 0.795884 0.658676 0.054 Uiso 1 1 calc R . . . .
C1 C 0.4375(4) 0.3124(3) 0.63637(14) 0.0299(9) Uani 1 1 d . . . . .
C22 C 0.2537(5) 0.1883(4) 0.49629(18) 0.0437(12) Uani 1 1 d . . . . .
H22 H 0.186295 0.210789 0.492369 0.052 Uiso 1 1 calc R . . . .
C31 C 0.2768(4) 0.1071(3) 0.62058(16) 0.0338(10) Uani 1 1 d . . . . .
C54 C 0.5081(5) 0.7733(4) 0.60228(19) 0.0484(13) Uani 1 1 d . . . . .
H54 H 0.511566 0.830140 0.593496 0.058 Uiso 1 1 calc R . . . .
C82 C 0.6227(4) 0.2778(3) 0.74393(16) 0.0385(11) Uani 1 1 d . . . . .
H82 H 0.580564 0.237155 0.729630 0.046 Uiso 1 1 calc R . . . .
C46 C 0.1210(4) 0.1194(4) 0.70308(18) 0.0428(12) Uani 1 1 d . . . . .
H46 H 0.187019 0.100455 0.712999 0.051 Uiso 1 1 calc R . . . .
C51 C 0.4997(4) 0.6044(3) 0.62872(14) 0.0325(10) Uani 1 1 d . . . . .
C23 C 0.2831(5) 0.1197(4) 0.47136(19) 0.0522(15) Uani 1 1 d . . . . .
H23 H 0.235818 0.096385 0.450662 0.063 Uiso 1 1 calc R . . . .
C71 C 0.3890(3) 0.4243(3) 0.77772(14) 0.0303(9) Uani 1 1 d . . . . .
C74 C 0.2880(4) 0.4717(4) 0.85273(17) 0.0474(13) Uani 1 1 d . . . . .
H74 H 0.253730 0.487429 0.877692 0.057 Uiso 1 1 calc R . . . .
C3 C 0.2644(3) 0.3873(3) 0.67241(14) 0.0304(9) Uani 1 1 d . . . . .
C14 C 0.0909(5) 0.4447(5) 0.44697(19) 0.0571(17) Uani 1 1 d . . . . .
H14 H 0.054522 0.469036 0.423093 0.068 Uiso 1 1 calc R . . . .
C76 C 0.3878(4) 0.5097(3) 0.79074(16) 0.0378(11) Uani 1 1 d . . . . .
H76 H 0.420728 0.551039 0.774357 0.045 Uiso 1 1 calc R . . . .
C73 C 0.2900(6) 0.3876(4) 0.83996(19) 0.0564(16) Uani 1 1 d . . . . .
H73 H 0.257627 0.346310 0.856635 0.068 Uiso 1 1 calc R . . . .
C12 C 0.2521(4) 0.4074(4) 0.48402(17) 0.0464(13) Uani 1 1 d . . . . .
H12 H 0.325189 0.406967 0.484903 0.056 Uiso 1 1 calc R . . . .
C62 C 0.7066(5) 0.5469(4) 0.67027(18) 0.0510(14) Uani 1 1 d . . . . .
H62 H 0.670765 0.594843 0.679672 0.061 Uiso 1 1 calc R . . . .
C52 C 0.4590(5) 0.6686(3) 0.65444(15) 0.0401(11) Uani 1 1 d . . . . .
H52 H 0.428687 0.654725 0.680595 0.048 Uiso 1 1 calc R . . . .
C42 C 0.0140(5) 0.2042(5) 0.6548(2) 0.066(2) Uani 1 1 d . . . . .
H42 H 0.007299 0.242818 0.631740 0.079 Uiso 1 1 calc R . . . .
C8 C 0.1833(4) 0.2689(3) 0.59487(14) 0.0306(9) Uani 1 1 d . . . . .
H8A H 0.139096 0.230613 0.577287 0.037 Uiso 1 1 calc R . . . .
H8B H 0.138704 0.314616 0.604810 0.037 Uiso 1 1 calc R . . . .
C7 C 0.0716(6) 0.3524(5) 0.7554(3) 0.071(2) Uani 1 1 d . . . . .
H7A H 0.007971 0.363648 0.738450 0.106 Uiso 1 1 calc GR . . . .
H7B H 0.086690 0.399548 0.774695 0.106 Uiso 1 1 calc GR . . . .
H7C H 0.063313 0.301226 0.772215 0.106 Uiso 1 1 calc GR . . . .
C36 C 0.3689(4) 0.0694(3) 0.63579(15) 0.0352(10) Uani 1 1 d . . . . .
H36 H 0.409850 0.096082 0.657656 0.042 Uiso 1 1 calc R . . . .
C33 C 0.2522(5) -0.0090(4) 0.5696(2) 0.0636(18) Uani 1 1 d . . . . .
H33 H 0.214605 -0.033721 0.546140 0.076 Uiso 1 1 calc R . . . .
C41 C 0.1122(4) 0.1779(3) 0.66912(15) 0.0345(10) Uani 1 1 d . . . . .
C65 C 0.8139(5) 0.4036(5) 0.6433(3) 0.070(2) Uani 1 1 d . . . . .
H65 H 0.850353 0.355567 0.634487 0.084 Uiso 1 1 calc R . . . .
C4 C 0.2099(4) 0.5032(3) 0.62221(16) 0.0380(11) Uani 1 1 d . . . . .
C43 C -0.0765(5) 0.1739(5) 0.6743(3) 0.077(2) Uani 1 1 d . . . . .
H43 H -0.142671 0.192711 0.664414 0.092 Uiso 1 1 calc R . . . .
C24 C 0.3821(5) 0.0857(3) 0.47706(18) 0.0481(14) Uani 1 1 d . . . . .
H24 H 0.401714 0.039098 0.460394 0.058 Uiso 1 1 calc R . . . .
C5 C 0.1771(7) 0.6514(4) 0.6235(3) 0.081(2) Uani 1 1 d . . . . .
H5A H 0.164360 0.654890 0.592438 0.121 Uiso 1 1 calc GR . . . .
H5B H 0.209268 0.703410 0.633940 0.121 Uiso 1 1 calc GR . . . .
H5C H 0.111615 0.643094 0.637347 0.121 Uiso 1 1 calc GR . . . .
C83 C 0.7213(4) 0.2550(4) 0.76079(19) 0.0465(13) Uani 1 1 d . . . . .
H83 H 0.744825 0.199009 0.758120 0.056 Uiso 1 1 calc R . . . .
C75 C 0.3372(4) 0.5328(4) 0.82835(17) 0.0440(12) Uani 1 1 d . . . . .
H75 H 0.336474 0.589697 0.837088 0.053 Uiso 1 1 calc R . . . .
Cl10 Cl 0.7093(3) 0.2390(3) 0.47757(10) 0.1374(12) Uani 1 1 d . . . . .
Cl4 Cl 0.8425(4) 0.3023(4) 0.54344(17) 0.214(3) Uani 1 1 d . . . . .
Cl3 Cl 0.7366(3) 0.1465(3) 0.55828(15) 0.1634(17) Uani 1 1 d . . . . .
C101 C 0.7317(7) 0.2442(6) 0.5332(3) 0.082(2) Uani 1 1 d . . . . .
H101 H 0.673213 0.276047 0.545162 0.098 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 Cl1 2.4741(12) . ?
Rh1 P1 2.3590(11) . ?
Rh1 P3 2.3514(11) . ?
Rh1 O1 2.300(4) . ?
Rh1 C2 2.020(4) . ?
Rh1 C1 1.935(5) . ?
Rh2 Cl2 2.4901(12) . ?
Rh2 P4 2.3522(11) . ?
Rh2 P2 2.3532(11) . ?
Rh2 C1 1.954(5) . ?
Rh2 C3 2.000(5) . ?
S1 C1 1.625(5) . ?
P1 C21 1.835(5) . ?
P1 C11 1.819(5) . ?
P1 C8 1.830(5) . ?
P4 C81 1.823(5) . ?
P4 C9 1.840(4) . ?
P4 C71 1.840(5) . ?
P2 C31 1.837(5) . ?
P2 C8 1.846(5) . ?
P2 C41 1.833(5) . ?
P3 C9 1.824(4) . ?
P3 C61 1.828(5) . ?
P3 C51 1.821(5) . ?
O5 C6 1.342(7) . ?
O5 C7 1.429(7) . ?
O2 C4 1.183(7) . ?
O1 H1A 0.8621 . ?
O1 H1B 0.8609 . ?
O3 C4 1.329(7) . ?
O3 C5 1.451(7) . ?
O4 C6 1.201(7) . ?
C85 H85 0.9300 . ?
C85 C84 1.373(9) . ?
C85 C86 1.382(8) . ?
C35 H35 0.9300 . ?
C35 C34 1.376(9) . ?
C35 C36 1.390(7) . ?
C44 H44 0.9300 . ?
C44 C45 1.375(8) . ?
C44 C43 1.374(9) . ?
C64 H64 0.9300 . ?
C64 C63 1.370(12) . ?
C64 C65 1.378(11) . ?
C55 H55 0.9300 . ?
C55 C56 1.384(8) . ?
C55 C54 1.358(8) . ?
C6 C3 1.468(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.395(8) . ?
C15 C14 1.360(9) . ?
C66 H66 0.9300 . ?
C66 C61 1.365(8) . ?
C66 C65 1.424(9) . ?
C13 H13 0.9300 . ?
C13 C14 1.353(9) . ?
C13 C12 1.391(8) . ?
C26 H26 0.9300 . ?
C26 C25 1.392(7) . ?
C26 C21 1.384(7) . ?
C84 H84 0.9300 . ?
C84 C83 1.374(9) . ?
C32 H32 0.9300 . ?
C32 C31 1.388(8) . ?
C32 C33 1.389(9) . ?
C25 H25 0.9300 . ?
C25 C24 1.372(9) . ?
C34 H34 0.9300 . ?
C34 C33 1.358(9) . ?
C56 H56 0.9300 . ?
C56 C51 1.384(7) . ?
C45 H45 0.9300 . ?
C45 C46 1.391(8) . ?
C63 H63 0.9300 . ?
C63 C62 1.381(9) . ?
C2 C3 1.350(7) . ?
C2 C4 1.475(6) . ?
C16 H16 0.9300 . ?
C16 C11 1.385(7) . ?
C81 C86 1.389(7) . ?
C81 C82 1.393(7) . ?
C21 C22 1.397(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C86 H86 0.9300 . ?
C11 C12 1.377(7) . ?
C72 H72 0.9300 . ?
C72 C71 1.385(7) . ?
C72 C73 1.388(8) . ?
C61 C62 1.408(8) . ?
C53 H53 0.9300 . ?
C53 C54 1.384(8) . ?
C53 C52 1.381(7) . ?
C22 H22 0.9300 . ?
C22 C23 1.379(8) . ?
C31 C36 1.376(7) . ?
C54 H54 0.9300 . ?
C82 H82 0.9300 . ?
C82 C83 1.383(7) . ?
C46 H46 0.9300 . ?
C46 C41 1.387(7) . ?
C51 C52 1.390(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.372(9) . ?
C71 C76 1.393(7) . ?
C74 H74 0.9300 . ?
C74 C73 1.374(9) . ?
C74 C75 1.379(8) . ?
C14 H14 0.9300 . ?
C76 H76 0.9300 . ?
C76 C75 1.392(7) . ?
C73 H73 0.9300 . ?
C12 H12 0.9300 . ?
C62 H62 0.9300 . ?
C52 H52 0.9300 . ?
C42 H42 0.9300 . ?
C42 C41 1.370(8) . ?
C42 C43 1.403(9) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C36 H36 0.9300 . ?
C33 H33 0.9300 . ?
C65 H65 0.9300 . ?
C43 H43 0.9300 . ?
C24 H24 0.9300 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C83 H83 0.9300 . ?
C75 H75 0.9300 . ?
Cl10 C101 1.718(9) . ?
Cl4 C101 1.695(9) . ?
Cl3 C101 1.711(10) . ?
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
P1 Rh1 Cl1 94.04(4) . . ?
P3 Rh1 Cl1 93.74(4) . . ?
P3 Rh1 P1 171.83(4) . . ?
O1 Rh1 Cl1 80.14(10) . . ?
O1 Rh1 P1 91.69(10) . . ?
O1 Rh1 P3 92.10(10) . . ?
C2 Rh1 Cl1 169.50(13) . . ?
C2 Rh1 P1 85.93(13) . . ?
C2 Rh1 P3 86.87(13) . . ?
C2 Rh1 O1 89.36(16) . . ?
C1 Rh1 Cl1 102.67(14) . . ?
C1 Rh1 P1 89.27(13) . . ?
C1 Rh1 P3 86.59(13) . . ?
C1 Rh1 O1 176.97(17) . . ?
C1 Rh1 C2 87.83(19) . . ?
P4 Rh2 Cl2 96.17(4) . . ?
P4 Rh2 P2 167.59(4) . . ?
P2 Rh2 Cl2 93.32(4) . . ?
C1 Rh2 Cl2 127.51(14) . . ?
C1 Rh2 P4 90.03(13) . . ?
C1 Rh2 P2 90.50(13) . . ?
C1 Rh2 C3 88.83(19) . . ?
C3 Rh2 Cl2 143.65(14) . . ?
C3 Rh2 P4 82.90(13) . . ?
C3 Rh2 P2 84.72(13) . . ?
C21 P1 Rh1 121.33(17) . . ?
C11 P1 Rh1 113.33(17) . . ?
C11 P1 C21 100.0(2) . . ?
C11 P1 C8 103.7(2) . . ?
C8 P1 Rh1 112.93(15) . . ?
C8 P1 C21 103.4(2) . . ?
C81 P4 Rh2 118.43(16) . . ?
C81 P4 C9 105.1(2) . . ?
C81 P4 C71 103.6(2) . . ?
C9 P4 Rh2 113.92(15) . . ?
C71 P4 Rh2 113.55(15) . . ?
C71 P4 C9 100.1(2) . . ?
C31 P2 Rh2 117.64(16) . . ?
C31 P2 C8 103.5(2) . . ?
C8 P2 Rh2 113.53(16) . . ?
C41 P2 Rh2 116.19(16) . . ?
C41 P2 C31 101.7(2) . . ?
C41 P2 C8 102.3(2) . . ?
C9 P3 Rh1 113.19(16) . . ?
C9 P3 C61 103.0(2) . . ?
C61 P3 Rh1 123.01(18) . . ?
C51 P3 Rh1 111.80(15) . . ?
C51 P3 C9 103.0(2) . . ?
C51 P3 C61 100.5(2) . . ?
C6 O5 C7 116.7(5) . . ?
Rh1 O1 H1A 110.0 . . ?
Rh1 O1 H1B 110.0 . . ?
H1A O1 H1B 103.9 . . ?
C4 O3 C5 115.7(5) . . ?
C84 C85 H85 119.8 . . ?
C84 C85 C86 120.4(6) . . ?
C86 C85 H85 119.8 . . ?
C34 C35 H35 120.1 . . ?
C34 C35 C36 119.7(6) . . ?
C36 C35 H35 120.1 . . ?
C45 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C43 C44 C45 119.8(5) . . ?
C63 C64 H64 119.6 . . ?
C63 C64 C65 120.8(6) . . ?
C65 C64 H64 119.6 . . ?
C56 C55 H55 119.8 . . ?
C54 C55 H55 119.8 . . ?
C54 C55 C56 120.4(5) . . ?
O5 C6 C3 111.1(4) . . ?
O4 C6 O5 122.3(5) . . ?
O4 C6 C3 126.5(5) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.0(6) . . ?
C61 C66 H66 120.4 . . ?
C61 C66 C65 119.1(6) . . ?
C65 C66 H66 120.4 . . ?
C14 C13 H13 120.0 . . ?
C14 C13 C12 119.9(6) . . ?
C12 C13 H13 120.0 . . ?
C25 C26 H26 120.0 . . ?
C21 C26 H26 120.0 . . ?
C21 C26 C25 120.0(5) . . ?
C85 C84 H84 119.9 . . ?
C85 C84 C83 120.1(5) . . ?
C83 C84 H84 119.9 . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.3(6) . . ?
C33 C32 H32 119.9 . . ?
C26 C25 H25 119.7 . . ?
C24 C25 C26 120.6(6) . . ?
C24 C25 H25 119.7 . . ?
C35 C34 H34 119.9 . . ?
C33 C34 C35 120.3(6) . . ?
C33 C34 H34 119.9 . . ?
C55 C56 H56 119.9 . . ?
C55 C56 C51 120.2(5) . . ?
C51 C56 H56 119.9 . . ?
C44 C45 H45 119.8 . . ?
C44 C45 C46 120.5(5) . . ?
C46 C45 H45 119.8 . . ?
C64 C63 H63 120.0 . . ?
C64 C63 C62 120.0(7) . . ?
C62 C63 H63 120.0 . . ?
C3 C2 Rh1 121.6(3) . . ?
C3 C2 C4 120.9(4) . . ?
C4 C2 Rh1 117.3(3) . . ?
C15 C16 H16 119.9 . . ?
C11 C16 C15 120.2(5) . . ?
C11 C16 H16 119.9 . . ?
C86 C81 P4 121.3(4) . . ?
C86 C81 C82 118.6(5) . . ?
C82 C81 P4 120.0(4) . . ?
C26 C21 P1 122.8(4) . . ?
C26 C21 C22 118.5(5) . . ?
C22 C21 P1 118.7(4) . . ?
P4 C9 H9A 107.7 . . ?
P4 C9 H9B 107.7 . . ?
P3 C9 P4 118.6(2) . . ?
P3 C9 H9A 107.7 . . ?
P3 C9 H9B 107.7 . . ?
H9A C9 H9B 107.1 . . ?
C85 C86 C81 120.4(5) . . ?
C85 C86 H86 119.8 . . ?
C81 C86 H86 119.8 . . ?
C16 C11 P1 125.1(4) . . ?
C12 C11 P1 116.3(4) . . ?
C12 C11 C16 118.3(5) . . ?
C71 C72 H72 120.0 . . ?
C71 C72 C73 120.0(5) . . ?
C73 C72 H72 120.0 . . ?
C66 C61 P3 123.5(4) . . ?
C66 C61 C62 120.2(5) . . ?
C62 C61 P3 116.2(4) . . ?
C54 C53 H53 120.2 . . ?
C52 C53 H53 120.2 . . ?
C52 C53 C54 119.7(5) . . ?
Rh1 C1 Rh2 122.0(2) . . ?
S1 C1 Rh1 130.3(3) . . ?
S1 C1 Rh2 107.8(2) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.9(6) . . ?
C23 C22 H22 119.6 . . ?
C32 C31 P2 120.6(4) . . ?
C36 C31 P2 120.6(4) . . ?
C36 C31 C32 118.8(5) . . ?
C55 C54 C53 120.5(5) . . ?
C55 C54 H54 119.8 . . ?
C53 C54 H54 119.8 . . ?
C81 C82 H82 119.7 . . ?
C83 C82 C81 120.6(5) . . ?
C83 C82 H82 119.7 . . ?
C45 C46 H46 119.9 . . ?
C41 C46 C45 120.3(5) . . ?
C41 C46 H46 119.9 . . ?
C56 C51 P3 116.0(4) . . ?
C56 C51 C52 119.0(5) . . ?
C52 C51 P3 124.9(4) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.1(5) . . ?
C24 C23 H23 120.0 . . ?
C72 C71 P4 118.2(4) . . ?
C72 C71 C76 119.5(4) . . ?
C76 C71 P4 122.3(4) . . ?
C73 C74 H74 120.2 . . ?
C73 C74 C75 119.7(5) . . ?
C75 C74 H74 120.2 . . ?
C6 C3 Rh2 118.5(3) . . ?
C2 C3 Rh2 119.8(3) . . ?
C2 C3 C6 121.8(4) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 C15 120.7(5) . . ?
C13 C14 H14 119.7 . . ?
C71 C76 H76 120.1 . . ?
C75 C76 C71 119.8(5) . . ?
C75 C76 H76 120.1 . . ?
C72 C73 H73 119.6 . . ?
C74 C73 C72 120.7(6) . . ?
C74 C73 H73 119.6 . . ?
C13 C12 H12 119.6 . . ?
C11 C12 C13 120.8(5) . . ?
C11 C12 H12 119.6 . . ?
C63 C62 C61 120.0(7) . . ?
C63 C62 H62 120.0 . . ?
C61 C62 H62 120.0 . . ?
C53 C52 C51 120.3(5) . . ?
C53 C52 H52 119.9 . . ?
C51 C52 H52 119.9 . . ?
C41 C42 H42 119.5 . . ?
C41 C42 C43 121.1(6) . . ?
C43 C42 H42 119.5 . . ?
P1 C8 P2 117.6(2) . . ?
P1 C8 H8A 107.9 . . ?
P1 C8 H8B 107.9 . . ?
P2 C8 H8A 107.9 . . ?
P2 C8 H8B 107.9 . . ?
H8A C8 H8B 107.2 . . ?
O5 C7 H7A 109.5 . . ?
O5 C7 H7B 109.5 . . ?
O5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C35 C36 H36 119.7 . . ?
C31 C36 C35 120.6(5) . . ?
C31 C36 H36 119.7 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.2(6) . . ?
C34 C33 H33 119.9 . . ?
C46 C41 P2 117.2(4) . . ?
C42 C41 P2 123.8(4) . . ?
C42 C41 C46 118.9(5) . . ?
C64 C65 C66 119.7(7) . . ?
C64 C65 H65 120.2 . . ?
C66 C65 H65 120.2 . . ?
O2 C4 O3 123.4(5) . . ?
O2 C4 C2 124.5(5) . . ?
O3 C4 C2 112.1(4) . . ?
C44 C43 C42 119.5(6) . . ?
C44 C43 H43 120.3 . . ?
C42 C43 H43 120.3 . . ?
C25 C24 H24 120.1 . . ?
C23 C24 C25 119.9(5) . . ?
C23 C24 H24 120.1 . . ?
O3 C5 H5A 109.5 . . ?
O3 C5 H5B 109.5 . . ?
O3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C84 C83 C82 120.0(5) . . ?
C84 C83 H83 120.0 . . ?
C82 C83 H83 120.0 . . ?
C74 C75 C76 120.4(5) . . ?
C74 C75 H75 119.8 . . ?
C76 C75 H75 119.8 . . ?
Cl10 C101 H101 107.4 . . ?
Cl4 C101 Cl10 108.1(6) . . ?
Cl4 C101 Cl3 112.4(6) . . ?
Cl4 C101 H101 107.4 . . ?
Cl3 C101 Cl10 113.9(6) . . ?
Cl3 C101 H101 107.4 . . ?

_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 0.000 0.000 0.500 395.8 125.5 ?
2 0.000 0.500 1.000 395.8 125.5 ?


_ins_header                      
;
TITL HB_1234-1-1_scale in P2(1)/c 
REM P2(1)/c (#14 in standard setting)
CELL 1.54184  12.730618  15.641651  30.640578  90.0000  92.4550  90.0000
ZERR    4.00   0.000226   0.000277   0.000427   0.0000   0.0014   0.0000
LATT  1
SYMM -x, y+1/2,-z+1/2 
SFAC C H O P S Cl Rh
UNIT 224.00 188.00 20.00 16.00 4.00 20.00 8.00
TREF
HKLF 4
END
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.523
_oxdiff_exptl_absorpt_empirical_full_min 0.766



_publcif_funding_html            
;
;
####################################################################### 
# 
# 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_1236-3-1a_scale
_database_code_depnum_ccdc_archive 'CCDC 2013309'
loop_
_audit_author_name
_audit_author_address
'Harrison Barnett'
;Australian National University
Australia
;
_audit_update_record             
;
2020-07-27 deposited with the CCDC.	2020-09-02 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT973_hb_1236-3-1a_scale  
;
PROBLEM: Check Calcd Positive Resid. Density on       Rh2       2.15 eA-3  
RESPONSE: The resdual density could not be modelled into anything of chemical sense. 
Attempts to alter the space group or invoke twinning in the data sets proved unsuccessful.
;
# end Validation Reply Form

_audit_creation_date             2020-07-27
_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         '2(C51 H44 Cl2 P4 Rh2 Se), 3(C7 H8)'
_chemical_formula_sum            'C123 H112 Cl4 P8 Rh4 Se2'
_chemical_formula_weight         2549.24
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C51 H44 Cl2 P4 Rh2 Se1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Se Se -0.7943 1.1372 '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                   16.2884(4)
_cell_length_b                   20.0388(5)
_cell_length_c                   22.3244(6)
_cell_angle_alpha                70.671(2)
_cell_angle_beta                 75.071(2)
_cell_angle_gamma                80.200(2)
_cell_volume                     6615.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12153
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      70.4300
_cell_measurement_theta_min      4.3130
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.571
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.245
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.79a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2572
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-8 -1 6 0.0571
8 1 -6 0.0571
-3 -13 -7 0.1193
3 13 7 0.1193
-6 -2 -13 0.0332
6 2 13 0.0332
-2 12 5 0.1170
2 -12 -5 0.1170

_exptl_crystal_preparation       'DCM/Toluene evaporation'
_exptl_crystal_recrystallization_method -
_exptl_crystal_size_max          0.266
_exptl_crystal_size_mid          0.114
_exptl_crystal_size_min          0.066
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
-8.1912 -0.8530 5.7850 0.9520 0.1779 -0.2490
8.1912 0.8530 -5.7850 -0.9520 -0.1779 0.2490
-2.9697 -12.8451 -6.5200 0.3256 0.0586 0.9437
2.9697 12.8451 6.5200 -0.3256 -0.0586 -0.9437
-5.9751 -2.2318 -13.3992 -0.1714 0.9241 0.3414
5.9751 2.2318 13.3992 0.1714 -0.9241 -0.3414
-1.6431 12.2774 4.6312 -0.0555 0.2864 -0.9565
1.6431 -12.2774 -4.6312 0.0555 -0.2864 0.9565

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_unetI/netI     0.0629
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            38393
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.863
_diffrn_reflns_theta_min         3.498
_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 0.988
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -84.00 -24.00   1.00    4.00    --  -36.03 125.00  30.00   60
  2  ω    -98.00  23.00   1.00    4.00    --  -36.03   0.00-180.00  121
  3  ω   -105.00 -31.00   1.00    4.00    --  -36.03 -38.00 -30.00   74
  4  ω    -70.00  -6.00   1.00    4.00    --  -36.03 125.00 120.00   64
  5  ω     27.00  86.00   1.00    4.00    --   36.03-125.00 -30.00   59
  6  ω     36.00 109.00   1.00   14.00    --  105.15-111.00 150.00   73
  7  ω     38.00 118.00   1.00   14.00    --  105.15 -45.00   0.00   80
  8  ω     39.00 165.00   1.00   14.00    --  105.15   0.00 -60.00  126
  9  ω     37.00 118.00   1.00   14.00    --  105.15 -45.00-120.00   81
 10  ω     46.00 109.00   1.00   14.00    --  105.15-111.00-120.00   63
 11  ω     44.00 106.00   1.00   14.00    --  105.15 -45.00  90.00   62
 12  ω     49.00 123.00   1.00   14.00    --  105.15 -45.00 150.00   74
 13  ω     50.00 106.00   1.00   14.00    --  105.15 -95.00  30.00   56
 14  ω    115.00 157.00   1.00   14.00    --  105.15  61.00 -60.00   42
 15  ω    103.00 172.00   1.00   14.00    --  105.15  77.00 150.00   69
 16  ω     51.00 123.00   1.00   14.00    --  105.15 -77.00-120.00   72
;
_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      -0.0757209000
_diffrn_orient_matrix_UB_12      -0.0343771000
_diffrn_orient_matrix_UB_13      0.0522842000
_diffrn_orient_matrix_UB_21      -0.0592219000
_diffrn_orient_matrix_UB_22      0.0335693000
_diffrn_orient_matrix_UB_23      -0.0481530000
_diffrn_orient_matrix_UB_31      0.0205994000
_diffrn_orient_matrix_UB_32      -0.0662343000
_diffrn_orient_matrix_UB_33      -0.0236343000
_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                18074
_reflns_number_total             24534
_reflns_odcompleteness_completeness 99.13
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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 1.171.40.79a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.79a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.79a (Rigaku OD, 2020)'
_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         3.324
_refine_diff_density_min         -2.024
_refine_diff_density_rms         0.147
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1201
_refine_ls_number_reflns         24534
_refine_ls_number_restraints     459
_refine_ls_R_factor_all          0.1053
_refine_ls_R_factor_gt           0.0833
_refine_ls_restrained_S_all      1.028
_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)+(0.1503P)²+19.4607P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2326
_refine_ls_wR_factor_ref         0.2599
_refine_special_details          SQUEEZE
_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. Rigid bond restraints
 C141, C145, C143, C144, C142, C146
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C114, C112, C116, C111, C113, C115
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C51, C52, C53, C54, C55, C56
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C216, C220, C217, C218, C219, C221, C215
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C63, C62, C61, C64, C66, C65
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C207, C202, C205, C203, C201, C204, C206
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C214, C212, C209, C213, C211, C210, C208
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C31, C33, C36, C34, C35, C32
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C75, C73, C71, C74, C72, C76
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Uiso/Uaniso restraints and constraints
C141 \\sim C145 \\sim C143 \\sim C144 \\sim C142 \\sim C146: within 1.7A with
sigma of 0.02 and sigma for terminal atoms of 0.04
C114 \\sim C112 \\sim C116 \\sim C111 \\sim C113 \\sim C115: within 1.7A with
sigma of 0.02 and sigma for terminal atoms of 0.04
C51 \\sim C52 \\sim C53 \\sim C54 \\sim C55 \\sim C56: within 1.7A with sigma
of 0.02 and sigma for terminal atoms of 0.04
C216 \\sim C220 \\sim C217 \\sim C218 \\sim C219 \\sim C221 \\sim C215: within
1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04
C63 \\sim C62 \\sim C61 \\sim C64 \\sim C66 \\sim C65: within 1.7A with sigma
of 0.02 and sigma for terminal atoms of 0.04
C207 \\sim C202 \\sim C205 \\sim C203 \\sim C201 \\sim C204 \\sim C206: within
1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04
C214 \\sim C212 \\sim C209 \\sim C213 \\sim C211 \\sim C210 \\sim C208: within
1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02
C31 \\sim C33 \\sim C36 \\sim C34 \\sim C35 \\sim C32: within 1.7A with sigma
of 0.02 and sigma for terminal atoms of 0.04
C75 \\sim C73 \\sim C71 \\sim C74 \\sim C72 \\sim C76: within 1.7A with sigma
of 0.01 and sigma for terminal atoms of 0.02
4.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C2(H2A,H2B), C6(H6A,H6B), C5(H5A,H5B)
4.b Aromatic/amide H refined with riding coordinates:
 C23(H23), C75(H75), C33(H33), C24(H24), C15(H15), C63(H63), C84(H84),
 C62(H62), C16(H16), C42(H42), C73(H73), C44(H44), C74(H74), C25(H25), C82(H82),
  C36(H36), C64(H64), C86(H86), C83(H83), C12(H12), C34(H34), C66(H66),
 C35(H35), C26(H26), C85(H85), C43(H43), C72(H72), C32(H32), C13(H13), C76(H76),
  C14(H14), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56), C45(H45),
 C22(H22), C46(H46), C65(H65), C184(H184), C174(H174), C126(H126), C122(H122),
 C123(H123), C124(H124), C125(H125), C165(H165), C133(H133), C176(H176),
 C155(H155), C166(H166), C185(H185), C183(H183), C136(H136), C175(H175),
 C135(H135), C163(H163), C145(H145), C144(H144), C143(H143), C142(H142),
 C146(H146), C132(H132), C164(H164), C153(H153), C152(H152), C182(H182),
 C186(H186), C154(H154), C172(H172), C112(H112), C113(H113), C114(H114),
 C115(H115), C116(H116), C134(H134), C156(H156), C162(H162), C173(H173),
 C214(H214), C213(H213), C212(H212), C211(H211), C210(H210), C217(H217),
 C218(H218), C219(H219), C220(H220), C221(H221), C207(H207), C205(H205),
 C203(H203), C204(H204), C206(H206)
4.c Fitted hexagon refined as free rotating group:
 C51(C52,C53,C54,C55,C56), C126(C121,C122,C123,C124,C125), C145(C144,C143,C142,
 C141,C146), C111(C112,C113,C114,C115,C116), C209(C214,C213,C212,C211,C210),
 C216(C217,C218,C219,C220,C221)
4.d Idealised Me refined as rotating group:
 C208(H20A,H20B,H20C), C215(H21A,H21B,H21C), C201(H20D,H20E,H20F)
;
_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
Rh2 Rh -0.01173(4) 0.73645(3) 0.89990(3) 0.04339(15) Uani 1 1 d . . . . .
Rh1 Rh 0.15360(4) 0.68622(3) 0.85575(3) 0.05004(16) Uani 1 1 d . . . . .
Se1 Se 0.05634(9) 0.58414(6) 1.00287(5) 0.0744(3) Uani 1 1 d . . . . .
Cl1 Cl 0.29323(14) 0.67313(15) 0.79535(13) 0.0713(6) Uani 1 1 d . . . . .
Cl2 Cl -0.14591(13) 0.80230(11) 0.90976(11) 0.0581(5) Uani 1 1 d . . . . .
P2 P 0.02753(14) 0.80206(11) 0.95455(9) 0.0492(4) Uani 1 1 d . . . . .
P3 P 0.11345(13) 0.61732(12) 0.80431(9) 0.0494(4) Uani 1 1 d . . . . .
P1 P 0.20707(14) 0.75638(12) 0.89824(10) 0.0534(5) Uani 1 1 d . . . . .
P4 P -0.06499(13) 0.67875(11) 0.84617(10) 0.0469(4) Uani 1 1 d . . . . .
C41 C 0.0277(6) 0.8969(5) 0.9134(4) 0.057(2) Uani 1 1 d . . . . .
C31 C -0.0378(6) 0.7954(5) 1.0374(4) 0.0570(17) Uani 1 1 d . U . . .
C23 C 0.2403(9) 0.9282(7) 0.7371(5) 0.089(4) Uani 1 1 d . . . . .
H23 H 0.235174 0.939988 0.694192 0.107 Uiso 1 1 calc R . . . .
C75 C -0.0598(11) 0.8345(8) 0.6735(6) 0.107(3) Uani 1 1 d . U . . .
H75 H -0.040121 0.879333 0.655190 0.128 Uiso 1 1 calc R . . . .
C33 C -0.0695(10) 0.7419(8) 1.1531(5) 0.100(4) Uani 1 1 d . U . . .
H33 H -0.053784 0.708952 1.189776 0.120 Uiso 1 1 calc R . . . .
C24 C 0.2651(10) 0.9787(6) 0.7594(6) 0.096(4) Uani 1 1 d . . . . .
H24 H 0.277089 1.023552 0.731085 0.116 Uiso 1 1 calc R . . . .
C15 C 0.3562(9) 0.6113(8) 1.0110(8) 0.104(4) Uani 1 1 d . . . . .
H15 H 0.349873 0.566149 1.040515 0.124 Uiso 1 1 calc R . . . .
C63 C 0.2789(10) 0.4507(9) 0.7731(10) 0.126(5) Uani 1 1 d . U . . .
H63 H 0.326107 0.443585 0.741228 0.152 Uiso 1 1 calc R . . . .
C84 C -0.3234(7) 0.5941(8) 0.9607(8) 0.094(4) Uani 1 1 d . . . . .
H84 H -0.374553 0.574624 0.983326 0.112 Uiso 1 1 calc R . . . .
C62 C 0.2364(9) 0.5169(7) 0.7630(8) 0.105(4) Uani 1 1 d . U . . .
H62 H 0.251022 0.552815 0.724129 0.126 Uiso 1 1 calc R . . . .
C16 C 0.2914(8) 0.6476(6) 0.9796(6) 0.083(3) Uani 1 1 d . . . . .
H16 H 0.240513 0.626937 0.989896 0.099 Uiso 1 1 calc R . . . .
C42 C 0.0093(7) 0.9266(5) 0.8528(4) 0.063(2) Uani 1 1 d . . . . .
H42 H -0.004808 0.897351 0.832852 0.076 Uiso 1 1 calc R . . . .
C21 C 0.2327(6) 0.8435(5) 0.8427(5) 0.061(2) Uani 1 1 d . . . . .
C73 C -0.1235(14) 0.7452(10) 0.6658(7) 0.132(3) Uani 1 1 d . U . . .
H73 H -0.151225 0.729090 0.642346 0.158 Uiso 1 1 calc R . . . .
C71 C -0.0796(10) 0.7310(6) 0.7638(5) 0.087(3) Uani 1 1 d . U . . .
C44 C 0.0372(8) 1.0408(5) 0.8497(6) 0.083(3) Uani 1 1 d . . . . .
H44 H 0.041888 1.088865 0.827809 0.100 Uiso 1 1 calc R . . . .
C61 C 0.1702(6) 0.5286(6) 0.8132(5) 0.0627(19) Uani 1 1 d . U . . .
C74 C -0.0915(13) 0.8096(10) 0.6398(7) 0.128(3) Uani 1 1 d . U . . .
H74 H -0.092781 0.835727 0.596919 0.153 Uiso 1 1 calc R . . . .
C1 C 0.0646(6) 0.6566(5) 0.9324(4) 0.0550(19) Uani 1 1 d . . . . .
C25 C 0.2712(9) 0.9610(6) 0.8230(6) 0.089(4) Uani 1 1 d . . . . .
H25 H 0.285292 0.994611 0.838244 0.107 Uiso 1 1 calc R . . . .
C3 C 0.0026(5) 0.5982(4) 0.8364(4) 0.0462(16) Uani 1 1 d . . . . .
H3A H -0.002629 0.561595 0.878108 0.055 Uiso 1 1 calc R . . . .
H3B H -0.016162 0.580736 0.806948 0.055 Uiso 1 1 calc R . . . .
C82 C -0.1734(6) 0.5929(6) 0.9453(5) 0.068(2) Uani 1 1 d . . . . .
H82 H -0.123792 0.572211 0.960000 0.081 Uiso 1 1 calc R . . . .
C36 C -0.1085(7) 0.8399(6) 1.0457(4) 0.069(2) Uani 1 1 d . U . . .
H36 H -0.123799 0.875304 1.010176 0.082 Uiso 1 1 calc R . . . .
C64 C 0.2567(9) 0.3937(8) 0.8271(8) 0.103(3) Uani 1 1 d . U . . .
H64 H 0.286384 0.349058 0.830681 0.124 Uiso 1 1 calc R . . . .
C86 C -0.2437(7) 0.6797(7) 0.8688(8) 0.090(4) Uani 1 1 d . . . . .
H86 H -0.243072 0.719487 0.832391 0.108 Uiso 1 1 calc R . . . .
C83 C -0.2516(7) 0.5668(7) 0.9825(7) 0.088(3) Uani 1 1 d . . . . .
H83 H -0.253531 0.531020 1.021842 0.106 Uiso 1 1 calc R . . . .
C12 C 0.3729(8) 0.7455(8) 0.9201(7) 0.088(3) Uani 1 1 d . . . . .
H12 H 0.378712 0.790937 0.891092 0.106 Uiso 1 1 calc R . . . .
C34 C -0.1390(8) 0.7837(6) 1.1601(5) 0.077(3) Uani 1 1 d . U . . .
H34 H -0.174597 0.779640 1.200778 0.093 Uiso 1 1 calc R . . . .
C66 C 0.1484(7) 0.4742(6) 0.8685(6) 0.077(3) Uani 1 1 d . U . . .
H66 H 0.105509 0.482624 0.902507 0.092 Uiso 1 1 calc R . . . .
C35 C -0.1578(7) 0.8329(6) 1.1067(5) 0.072(2) Uani 1 1 d . U . . .
H35 H -0.206902 0.863792 1.111431 0.086 Uiso 1 1 calc R . . . .
C26 C 0.2568(7) 0.8943(6) 0.8643(5) 0.072(3) Uani 1 1 d . . . . .
H26 H 0.262950 0.882436 0.906970 0.087 Uiso 1 1 calc R . . . .
C11 C 0.2999(6) 0.7142(6) 0.9328(5) 0.068(2) Uani 1 1 d . . . . .
C85 C -0.3214(8) 0.6494(9) 0.9063(10) 0.112(5) Uani 1 1 d . . . . .
H85 H -0.371986 0.668541 0.892585 0.134 Uiso 1 1 calc R . . . .
C43 C 0.0109(8) 0.9986(6) 0.8205(5) 0.081(3) Uani 1 1 d . . . . .
H43 H -0.005013 1.018317 0.780728 0.097 Uiso 1 1 calc R . . . .
C72 C -0.1143(12) 0.7034(9) 0.7282(7) 0.115(3) Uani 1 1 d . U . . .
H72 H -0.131328 0.657582 0.745305 0.138 Uiso 1 1 calc R . . . .
C32 C -0.0162(9) 0.7454(7) 1.0902(5) 0.094(4) Uani 1 1 d . U . . .
H32 H 0.032271 0.713749 1.085782 0.113 Uiso 1 1 calc R . . . .
C13 C 0.4401(9) 0.7085(10) 0.9514(8) 0.113(5) Uani 1 1 d . . . . .
H13 H 0.491469 0.728636 0.940457 0.135 Uiso 1 1 calc R . . . .
C76 C -0.0539(9) 0.7968(6) 0.7359(5) 0.089(3) Uani 1 1 d . U . . .
H76 H -0.031749 0.817100 0.759628 0.107 Uiso 1 1 calc R . . . .
C14 C 0.4304(9) 0.6429(9) 0.9981(8) 0.108(5) Uani 1 1 d . . . . .
H14 H 0.473395 0.620486 1.020436 0.130 Uiso 1 1 calc R . . . .
C51 C 0.1190(5) 0.6577(5) 0.7176(3) 0.086(3) Uani 1 1 d . U . . .
C52 C 0.0819(7) 0.6274(5) 0.6846(4) 0.133(5) Uani 1 1 d G U . . .
H52 H 0.056050 0.585418 0.706452 0.160 Uiso 1 1 calc R . . . .
C53 C 0.0833(7) 0.6597(7) 0.6188(4) 0.156(5) Uani 1 1 d G U . . .
H53 H 0.058479 0.639409 0.596729 0.187 Uiso 1 1 calc R . . . .
C54 C 0.1219(7) 0.7224(6) 0.5861(3) 0.145(5) Uani 1 1 d G U . . .
H54 H 0.122907 0.744057 0.542148 0.174 Uiso 1 1 calc R . . . .
C55 C 0.1591(6) 0.7528(4) 0.6192(3) 0.109(4) Uani 1 1 d G U . . .
H55 H 0.184907 0.794715 0.597289 0.131 Uiso 1 1 calc R . . . .
C56 C 0.1576(5) 0.7204(4) 0.6849(3) 0.079(2) Uani 1 1 d G U . . .
H56 H 0.182479 0.740725 0.707011 0.095 Uiso 1 1 calc R . . . .
C45 C 0.0562(9) 1.0126(6) 0.9098(6) 0.086(3) Uani 1 1 d . . . . .
H45 H 0.073670 1.041338 0.928559 0.103 Uiso 1 1 calc R . . . .
C2 C 0.1337(6) 0.7744(5) 0.9696(4) 0.0527(18) Uani 1 1 d . . . . .
H2A H 0.132432 0.731898 1.006638 0.063 Uiso 1 1 calc R . . . .
H2B H 0.153658 0.811413 0.979813 0.063 Uiso 1 1 calc R . . . .
C22 C 0.2241(8) 0.8621(6) 0.7789(5) 0.078(3) Uani 1 1 d . . . . .
H22 H 0.207093 0.829296 0.764393 0.094 Uiso 1 1 calc R . . . .
C46 C 0.0495(8) 0.9409(6) 0.9428(5) 0.074(3) Uani 1 1 d . . . . .
H46 H 0.059439 0.922246 0.984633 0.089 Uiso 1 1 calc R . . . .
C65 C 0.1903(9) 0.4046(8) 0.8751(7) 0.099(3) Uani 1 1 d . U . . .
H65 H 0.172366 0.367019 0.911717 0.119 Uiso 1 1 calc R . . . .
C81 C -0.1677(5) 0.6459(5) 0.8899(5) 0.057(2) Uani 1 1 d . . . . .
Rh4 Rh 0.36586(4) 0.77193(3) 0.36275(3) 0.05298(17) Uani 1 1 d . . . . .
Rh3 Rh 0.52810(4) 0.80603(3) 0.28859(3) 0.04816(16) Uani 1 1 d . . . . .
Se2 Se 0.48608(9) 0.64058(6) 0.30665(8) 0.0913(4) Uani 1 1 d . . . . .
Cl4 Cl 0.22735(17) 0.7850(2) 0.42451(12) 0.0912(9) Uani 1 1 d . . . . .
Cl3 Cl 0.64978(15) 0.86769(15) 0.23234(10) 0.0720(6) Uani 1 1 d . . . . .
P7 P 0.48300(12) 0.84260(9) 0.19127(8) 0.0408(4) Uani 1 1 d . . . . .
P6 P 0.41386(14) 0.71772(14) 0.45856(10) 0.0606(6) Uani 1 1 d . . . . .
P5 P 0.58369(15) 0.77155(17) 0.38135(10) 0.0689(7) Uani 1 1 d . . . . .
P8 P 0.30475(12) 0.82207(11) 0.27320(9) 0.0453(4) Uani 1 1 d . . . . .
C184 C 0.2046(8) 1.0578(6) 0.2261(6) 0.084(3) Uani 1 1 d . . . . .
H184 H 0.186690 1.106014 0.216252 0.101 Uiso 1 1 calc R . . . .
C174 C 0.0988(9) 0.6947(8) 0.2727(8) 0.105(5) Uani 1 1 d . . . . .
H174 H 0.058942 0.668069 0.270174 0.126 Uiso 1 1 calc R . . . .
C126 C 0.5896(7) 0.8123(6) 0.4882(4) 0.116(6) Uani 1 1 d . . . . .
H126 H 0.591104 0.764140 0.510974 0.139 Uiso 1 1 calc R . . . .
C121 C 0.5866(6) 0.8350(5) 0.4227(4) 0.106(5) Uani 1 1 d G . . . .
C122 C 0.5843(7) 0.9071(6) 0.3887(4) 0.115(6) Uani 1 1 d G . . . .
H122 H 0.582356 0.922270 0.344909 0.137 Uiso 1 1 calc R . . . .
C123 C 0.5850(8) 0.9564(5) 0.4201(6) 0.174(11) Uani 1 1 d G . . . .
H123 H 0.583485 1.004543 0.397275 0.209 Uiso 1 1 calc R . . . .
C124 C 0.5880(8) 0.9336(7) 0.4855(6) 0.161(10) Uani 1 1 d G . . . .
H124 H 0.588423 0.966616 0.506491 0.193 Uiso 1 1 calc R . . . .
C125 C 0.5903(7) 0.8616(8) 0.5196(4) 0.134(7) Uani 1 1 d G . . . .
H125 H 0.592233 0.846415 0.563341 0.161 Uiso 1 1 calc R . . . .
C165 C 0.6752(6) 0.8139(5) 0.0404(5) 0.066(2) Uani 1 1 d . . . . .
H165 H 0.722744 0.837238 0.014771 0.080 Uiso 1 1 calc R . . . .
C151 C 0.4694(5) 0.9381(4) 0.1533(3) 0.0468(16) Uani 1 1 d . . . . .
C133 C 0.3511(9) 0.8787(11) 0.5391(9) 0.117(6) Uani 1 1 d . . . . .
H133 H 0.335150 0.927242 0.525573 0.140 Uiso 1 1 calc R . . . .
C171 C 0.2177(6) 0.7749(5) 0.2744(4) 0.0564(19) Uani 1 1 d . . . . .
C176 C 0.1393(7) 0.8057(7) 0.2668(7) 0.093(4) Uani 1 1 d . . . . .
H176 H 0.125891 0.853778 0.262839 0.112 Uiso 1 1 calc R . . . .
C155 C 0.4582(8) 1.0566(5) 0.1586(5) 0.076(3) Uani 1 1 d . . . . .
H155 H 0.461843 1.087601 0.180743 0.091 Uiso 1 1 calc R . . . .
C6 C 0.3791(5) 0.8129(4) 0.1995(4) 0.0472(16) Uani 1 1 d . . . . .
H6A H 0.355479 0.840707 0.162040 0.057 Uiso 1 1 calc R . . . .
H6B H 0.386687 0.763524 0.200334 0.057 Uiso 1 1 calc R . . . .
C166 C 0.6202(6) 0.8407(5) 0.0888(4) 0.064(2) Uani 1 1 d . . . . .
H166 H 0.632152 0.881325 0.095109 0.077 Uiso 1 1 calc R . . . .
C185 C 0.2168(10) 1.0200(7) 0.2882(6) 0.096(4) Uani 1 1 d . . . . .
H185 H 0.204287 1.042304 0.320412 0.116 Uiso 1 1 calc R . . . .
C183 C 0.2186(6) 1.0250(5) 0.1800(5) 0.068(2) Uani 1 1 d . . . . .
H183 H 0.206806 1.049719 0.139420 0.081 Uiso 1 1 calc R . . . .
C136 C 0.3929(8) 0.7346(8) 0.5806(5) 0.090(4) Uani 1 1 d . . . . .
H136 H 0.404177 0.685490 0.595537 0.108 Uiso 1 1 calc R . . . .
C175 C 0.0780(9) 0.7658(9) 0.2649(9) 0.123(6) Uani 1 1 d . . . . .
H175 H 0.024232 0.787110 0.258514 0.148 Uiso 1 1 calc R . . . .
C135 C 0.3797(11) 0.7761(12) 0.6237(7) 0.118(6) Uani 1 1 d . . . . .
H135 H 0.384284 0.755091 0.666757 0.142 Uiso 1 1 calc R . . . .
C163 C 0.5897(7) 0.7211(6) 0.0693(7) 0.084(4) Uani 1 1 d . . . . .
H163 H 0.577316 0.680621 0.062990 0.101 Uiso 1 1 calc R . . . .
C145 C 0.2588(6) 0.5616(6) 0.5663(8) 0.191(7) Uani 1 1 d . U . . .
H145 H 0.200343 0.558266 0.580795 0.229 Uiso 1 1 calc R . . . .
C144 C 0.3155(9) 0.5019(5) 0.5836(8) 0.205(8) Uani 1 1 d G U . . .
H144 H 0.294929 0.458688 0.609544 0.246 Uiso 1 1 calc R . . . .
C143 C 0.4029(8) 0.5069(5) 0.5620(8) 0.227(9) Uani 1 1 d G U . . .
H143 H 0.440822 0.466942 0.573510 0.273 Uiso 1 1 calc R . . . .
C142 C 0.4336(5) 0.5715(6) 0.5232(7) 0.189(8) Uani 1 1 d G U . . .
H142 H 0.492130 0.574772 0.508726 0.226 Uiso 1 1 calc R . . . .
C141 C 0.3770(6) 0.6311(4) 0.5059(6) 0.106(4) Uani 1 1 d G U . . .
C146 C 0.2896(5) 0.6262(5) 0.5275(7) 0.163(6) Uani 1 1 d G U . . .
H146 H 0.251651 0.666098 0.516009 0.196 Uiso 1 1 calc R . . . .
C132 C 0.3656(8) 0.8386(8) 0.4961(7) 0.093(4) Uani 1 1 d . . . . .
H132 H 0.359201 0.860440 0.453547 0.112 Uiso 1 1 calc R . . . .
C164 C 0.6593(6) 0.7543(5) 0.0309(4) 0.059(2) Uani 1 1 d . . . . .
H164 H 0.695409 0.736532 -0.001153 0.070 Uiso 1 1 calc R . . . .
C153 C 0.4309(7) 1.0376(5) 0.0665(4) 0.064(2) Uani 1 1 d . . . . .
H153 H 0.414592 1.055187 0.026783 0.077 Uiso 1 1 calc R . . . .
C181 C 0.2647(5) 0.9161(5) 0.2542(4) 0.0534(18) Uani 1 1 d . . . . .
C4 C 0.4621(6) 0.7238(5) 0.3173(4) 0.062(2) Uani 1 1 d . . . . .
C152 C 0.4494(6) 0.9647(5) 0.0926(4) 0.056(2) Uani 1 1 d . . . . .
H152 H 0.448247 0.934065 0.069359 0.067 Uiso 1 1 calc R . . . .
C182 C 0.2506(6) 0.9543(5) 0.1935(4) 0.058(2) Uani 1 1 d . . . . .
H182 H 0.262735 0.932406 0.161059 0.070 Uiso 1 1 calc R . . . .
C186 C 0.2473(8) 0.9498(6) 0.3020(5) 0.077(3) Uani 1 1 d . . . . .
H186 H 0.256337 0.924594 0.343309 0.093 Uiso 1 1 calc R . . . .
C154 C 0.4364(8) 1.0832(5) 0.0983(5) 0.073(3) Uani 1 1 d . . . . .
H154 H 0.425620 1.131862 0.079947 0.087 Uiso 1 1 calc R . . . .
C172 C 0.2338(8) 0.7018(7) 0.2861(8) 0.099(4) Uani 1 1 d . . . . .
H172 H 0.285645 0.678986 0.295619 0.119 Uiso 1 1 calc R . . . .
C111 C 0.6938(4) 0.7365(7) 0.3638(5) 0.123(4) Uani 1 1 d . U . . .
C112 C 0.7118(6) 0.6822(7) 0.3351(5) 0.125(4) Uani 1 1 d G U . . .
H112 H 0.668030 0.666084 0.325367 0.150 Uiso 1 1 calc R . . . .
C113 C 0.7951(7) 0.6522(6) 0.3210(6) 0.145(5) Uani 1 1 d G U . . .
H113 H 0.807126 0.615850 0.301880 0.174 Uiso 1 1 calc R . . . .
C114 C 0.8605(5) 0.6763(8) 0.3356(7) 0.173(6) Uani 1 1 d G U . . .
H114 H 0.916232 0.656173 0.326199 0.208 Uiso 1 1 calc R . . . .
C115 C 0.8425(5) 0.7306(9) 0.3643(6) 0.179(6) Uani 1 1 d G U . . .
H115 H 0.886244 0.746731 0.374005 0.215 Uiso 1 1 calc R . . . .
C116 C 0.7592(7) 0.7607(7) 0.3783(5) 0.161(5) Uani 1 1 d G U . . .
H116 H 0.747148 0.796967 0.397492 0.193 Uiso 1 1 calc R . . . .
C131 C 0.3889(6) 0.7678(6) 0.5163(5) 0.071(3) Uani 1 1 d . . . . .
C134 C 0.3607(11) 0.8457(13) 0.6007(10) 0.128(7) Uani 1 1 d . . . . .
H134 H 0.353602 0.873161 0.628434 0.153 Uiso 1 1 calc R . . . .
C156 C 0.4745(7) 0.9840(5) 0.1857(4) 0.061(2) Uani 1 1 d . . . . .
H156 H 0.488911 0.966441 0.226153 0.073 Uiso 1 1 calc R . . . .
C5 C 0.5300(6) 0.6977(6) 0.4442(4) 0.071(3) Uani 1 1 d . . . . .
H5A H 0.548665 0.688751 0.484293 0.086 Uiso 1 1 calc R . . . .
H5B H 0.545678 0.655087 0.430694 0.086 Uiso 1 1 calc R . . . .
C162 C 0.5374(7) 0.7468(6) 0.1171(6) 0.078(3) Uani 1 1 d . . . . .
H162 H 0.491706 0.721830 0.144248 0.094 Uiso 1 1 calc R . . . .
C173 C 0.1730(10) 0.6631(9) 0.2837(11) 0.139(8) Uani 1 1 d . . . . .
H173 H 0.184743 0.614515 0.289793 0.167 Uiso 1 1 calc R . . . .
C161 C 0.5504(5) 0.8082(4) 0.1262(4) 0.0473(16) Uani 1 1 d . . . . .
C209 C 0.5861(10) 0.8897(8) 0.6869(6) 0.157(5) Uani 1 1 d . U . . .
C214 C 0.4991(9) 0.8834(8) 0.7101(7) 0.156(5) Uani 1 1 d G U . . .
H214 H 0.460294 0.923271 0.701433 0.187 Uiso 1 1 calc R . . . .
C213 C 0.4701(7) 0.8174(10) 0.7461(6) 0.159(5) Uani 1 1 d G U . . .
H213 H 0.411844 0.813139 0.761631 0.191 Uiso 1 1 calc R . . . .
C212 C 0.5280(11) 0.7577(8) 0.7590(6) 0.174(5) Uani 1 1 d G U . . .
H212 H 0.508614 0.713554 0.783152 0.209 Uiso 1 1 calc R . . . .
C211 C 0.6150(10) 0.7640(9) 0.7358(7) 0.186(6) Uani 1 1 d G U . . .
H211 H 0.653834 0.724100 0.744475 0.223 Uiso 1 1 calc R . . . .
C210 C 0.6441(7) 0.8300(11) 0.6998(7) 0.171(5) Uani 1 1 d G U . . .
H210 H 0.702285 0.834231 0.684278 0.206 Uiso 1 1 calc R . . . .
C208 C 0.6096(15) 0.9670(16) 0.6425(13) 0.193(7) Uani 1 1 d . U . . .
H20A H 0.565789 0.989726 0.618721 0.289 Uiso 1 1 calc GR . . . .
H20B H 0.663108 0.963675 0.612537 0.289 Uiso 1 1 calc GR . . . .
H20C H 0.613988 0.994466 0.669367 0.289 Uiso 1 1 calc GR . . . .
C216 C 0.2605(6) 0.8378(3) 1.0635(4) 0.095(3) Uani 1 1 d . U . . .
C217 C 0.3319(5) 0.8671(5) 1.0192(4) 0.094(3) Uani 1 1 d G U . . .
H217 H 0.381428 0.838058 1.010121 0.112 Uiso 1 1 calc R . . . .
C218 C 0.3293(5) 0.9399(5) 0.9884(4) 0.100(3) Uani 1 1 d G U . . .
H218 H 0.377047 0.959558 0.958774 0.120 Uiso 1 1 calc R . . . .
C219 C 0.2553(6) 0.9834(4) 1.0020(4) 0.095(3) Uani 1 1 d G U . . .
H219 H 0.253520 1.032068 0.981429 0.114 Uiso 1 1 calc R . . . .
C220 C 0.1839(5) 0.9540(5) 1.0463(4) 0.095(3) Uani 1 1 d G U . . .
H220 H 0.134373 0.983079 1.055431 0.114 Uiso 1 1 calc R . . . .
C221 C 0.1865(5) 0.8812(5) 1.0771(3) 0.091(3) Uani 1 1 d G U . . .
H221 H 0.138752 0.861579 1.106778 0.109 Uiso 1 1 calc R . . . .
C215 C 0.2600(12) 0.7624(8) 1.0960(7) 0.115(4) Uani 1 1 d . U . . .
H21A H 0.220985 0.743476 1.081478 0.172 Uiso 1 1 calc GR . . . .
H21B H 0.242253 0.754193 1.142109 0.172 Uiso 1 1 calc GR . . . .
H21C H 0.316276 0.739497 1.085936 0.172 Uiso 1 1 calc GR . . . .
C207 C 0.5817(13) 0.5146(11) 0.8454(11) 0.140(5) Uani 1 1 d . U . . .
H207 H 0.637580 0.523704 0.840349 0.168 Uiso 1 1 calc R . . . .
C202 C 0.5635(12) 0.4598(10) 0.8256(10) 0.122(4) Uani 1 1 d . U . . .
C205 C 0.4322(14) 0.5458(12) 0.8772(12) 0.150(5) Uani 1 1 d . U . . .
H205 H 0.388470 0.574957 0.894634 0.180 Uiso 1 1 calc R . . . .
C203 C 0.4834(12) 0.4533(11) 0.8274(10) 0.131(4) Uani 1 1 d . U . . .
H203 H 0.472432 0.420881 0.809353 0.157 Uiso 1 1 calc R . . . .
C201 C 0.6373(14) 0.4207(12) 0.7955(13) 0.173(8) Uani 1 1 d . U . . .
H20D H 0.623255 0.374077 0.801025 0.259 Uiso 1 1 calc GR . . . .
H20E H 0.684160 0.416718 0.815560 0.259 Uiso 1 1 calc GR . . . .
H20F H 0.653199 0.445484 0.749904 0.259 Uiso 1 1 calc GR . . . .
C204 C 0.4117(13) 0.4952(11) 0.8566(11) 0.139(5) Uani 1 1 d . U . . .
H204 H 0.355369 0.487772 0.860940 0.167 Uiso 1 1 calc R . . . .
C206 C 0.5120(13) 0.5550(11) 0.8732(12) 0.145(5) Uani 1 1 d . U . . .
H206 H 0.522654 0.589244 0.889301 0.174 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
Rh2 Rh1 2.7574(9) . ?
Rh2 Cl2 2.351(2) . ?
Rh2 P2 2.319(2) . ?
Rh2 P4 2.307(2) . ?
Rh2 C1 1.911(10) . ?
Rh1 Cl1 2.347(2) . ?
Rh1 P3 2.323(2) . ?
Rh1 P1 2.315(2) . ?
Rh1 C1 1.929(8) . ?
Se1 C1 1.746(9) . ?
P2 C41 1.816(9) . ?
P2 C31 1.855(8) . ?
P2 C2 1.805(9) . ?
P3 C61 1.832(10) . ?
P3 C3 1.819(8) . ?
P3 C51 1.818(5) . ?
P1 C21 1.818(9) . ?
P1 C11 1.824(10) . ?
P1 C2 1.830(9) . ?
P4 C71 1.844(11) . ?
P4 C3 1.835(8) . ?
P4 C81 1.815(9) . ?
C41 C42 1.375(13) . ?
C41 C46 1.394(13) . ?
C31 C36 1.343(14) . ?
C31 C32 1.353(14) . ?
C23 H23 0.9300 . ?
C23 C24 1.418(18) . ?
C23 C22 1.367(16) . ?
C75 H75 0.9300 . ?
C75 C74 1.27(2) . ?
C75 C76 1.368(16) . ?
C33 H33 0.9300 . ?
C33 C34 1.295(17) . ?
C33 C32 1.435(15) . ?
C24 H24 0.9300 . ?
C24 C25 1.372(18) . ?
C15 H15 0.9300 . ?
C15 C16 1.386(16) . ?
C15 C14 1.38(2) . ?
C63 H63 0.9300 . ?
C63 C62 1.36(2) . ?
C63 C64 1.38(2) . ?
C84 H84 0.9300 . ?
C84 C83 1.342(18) . ?
C84 C85 1.34(2) . ?
C62 H62 0.9300 . ?
C62 C61 1.392(13) . ?
C16 H16 0.9300 . ?
C16 C11 1.400(16) . ?
C42 H42 0.9300 . ?
C42 C43 1.386(14) . ?
C21 C26 1.409(14) . ?
C21 C22 1.385(14) . ?
C73 H73 0.9300 . ?
C73 C74 1.36(3) . ?
C73 C72 1.399(19) . ?
C71 C72 1.373(18) . ?
C71 C76 1.347(18) . ?
C44 H44 0.9300 . ?
C44 C43 1.397(17) . ?
C44 C45 1.367(18) . ?
C61 C66 1.363(16) . ?
C74 H74 0.9300 . ?
C25 H25 0.9300 . ?
C25 C26 1.368(15) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C82 H82 0.9300 . ?
C82 C83 1.406(14) . ?
C82 C81 1.332(14) . ?
C36 H36 0.9300 . ?
C36 C35 1.367(13) . ?
C64 H64 0.9300 . ?
C64 C65 1.357(19) . ?
C86 H86 0.9300 . ?
C86 C85 1.43(2) . ?
C86 C81 1.420(14) . ?
C83 H83 0.9300 . ?
C12 H12 0.9300 . ?
C12 C11 1.361(16) . ?
C12 C13 1.419(19) . ?
C34 H34 0.9300 . ?
C34 C35 1.338(15) . ?
C66 H66 0.9300 . ?
C66 C65 1.423(16) . ?
C35 H35 0.9300 . ?
C26 H26 0.9300 . ?
C85 H85 0.9300 . ?
C43 H43 0.9300 . ?
C72 H72 0.9300 . ?
C32 H32 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.38(2) . ?
C76 H76 0.9300 . ?
C14 H14 0.9300 . ?
C51 C52 1.3900 . ?
C51 C56 1.3900 . ?
C52 H52 0.9300 . ?
C52 C53 1.3900 . ?
C53 H53 0.9300 . ?
C53 C54 1.3900 . ?
C54 H54 0.9300 . ?
C54 C55 1.3900 . ?
C55 H55 0.9300 . ?
C55 C56 1.3900 . ?
C56 H56 0.9300 . ?
C45 H45 0.9300 . ?
C45 C46 1.389(15) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C22 H22 0.9300 . ?
C46 H46 0.9300 . ?
C65 H65 0.9300 . ?
Rh4 Rh3 2.7933(9) . ?
Rh4 Cl4 2.344(3) . ?
Rh4 P6 2.324(2) . ?
Rh4 P8 2.313(2) . ?
Rh4 C4 1.931(10) . ?
Rh3 Cl3 2.357(2) . ?
Rh3 P7 2.3198(19) . ?
Rh3 P5 2.322(2) . ?
Rh3 C4 1.957(10) . ?
Se2 C4 1.727(11) . ?
P7 C151 1.819(8) . ?
P7 C6 1.834(8) . ?
P7 C161 1.838(8) . ?
P6 C141 1.818(7) . ?
P6 C131 1.812(11) . ?
P6 C5 1.833(10) . ?
P5 C121 1.816(8) . ?
P5 C111 1.804(8) . ?
P5 C5 1.832(10) . ?
P8 C171 1.823(9) . ?
P8 C6 1.818(8) . ?
P8 C181 1.831(9) . ?
C184 H184 0.9300 . ?
C184 C185 1.390(17) . ?
C184 C183 1.348(15) . ?
C174 H174 0.9300 . ?
C174 C175 1.37(2) . ?
C174 C173 1.31(2) . ?
C126 H126 0.9300 . ?
C126 C121 1.3900 . ?
C126 C125 1.3900 . ?
C121 C122 1.3900 . ?
C122 H122 0.9300 . ?
C122 C123 1.3900 . ?
C123 H123 0.9300 . ?
C123 C124 1.3900 . ?
C124 H124 0.9300 . ?
C124 C125 1.3900 . ?
C125 H125 0.9300 . ?
C165 H165 0.9300 . ?
C165 C166 1.407(12) . ?
C165 C164 1.356(14) . ?
C151 C152 1.385(11) . ?
C151 C156 1.369(12) . ?
C133 H133 0.9300 . ?
C133 C132 1.398(19) . ?
C133 C134 1.35(3) . ?
C171 C176 1.347(15) . ?
C171 C172 1.390(16) . ?
C176 H176 0.9300 . ?
C176 C175 1.398(18) . ?
C155 H155 0.9300 . ?
C155 C154 1.387(15) . ?
C155 C156 1.387(13) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C166 H166 0.9300 . ?
C166 C161 1.347(12) . ?
C185 H185 0.9300 . ?
C185 C186 1.369(16) . ?
C183 H183 0.9300 . ?
C183 C182 1.383(13) . ?
C136 H136 0.9300 . ?
C136 C135 1.42(2) . ?
C136 C131 1.381(16) . ?
C175 H175 0.9300 . ?
C135 H135 0.9300 . ?
C135 C134 1.33(3) . ?
C163 H163 0.9300 . ?
C163 C164 1.357(14) . ?
C163 C162 1.371(14) . ?
C145 H145 0.9300 . ?
C145 C144 1.3900 . ?
C145 C146 1.3900 . ?
C144 H144 0.9300 . ?
C144 C143 1.3900 . ?
C143 H143 0.9300 . ?
C143 C142 1.3900 . ?
C142 H142 0.9300 . ?
C142 C141 1.3900 . ?
C141 C146 1.3900 . ?
C146 H146 0.9300 . ?
C132 H132 0.9300 . ?
C132 C131 1.356(18) . ?
C164 H164 0.9300 . ?
C153 H153 0.9300 . ?
C153 C152 1.393(12) . ?
C153 C154 1.356(14) . ?
C181 C182 1.373(12) . ?
C181 C186 1.388(13) . ?
C152 H152 0.9300 . ?
C182 H182 0.9300 . ?
C186 H186 0.9300 . ?
C154 H154 0.9300 . ?
C172 H172 0.9300 . ?
C172 C173 1.380(19) . ?
C111 C112 1.3900 . ?
C111 C116 1.3900 . ?
C112 H112 0.9300 . ?
C112 C113 1.3900 . ?
C113 H113 0.9300 . ?
C113 C114 1.3900 . ?
C114 H114 0.9300 . ?
C114 C115 1.3900 . ?
C115 H115 0.9300 . ?
C115 C116 1.3900 . ?
C116 H116 0.9300 . ?
C134 H134 0.9300 . ?
C156 H156 0.9300 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C162 H162 0.9300 . ?
C162 C161 1.368(12) . ?
C173 H173 0.9300 . ?
C209 C214 1.3900 . ?
C209 C210 1.3900 . ?
C209 C208 1.59(3) . ?
C214 H214 0.9300 . ?
C214 C213 1.3900 . ?
C213 H213 0.9300 . ?
C213 C212 1.3900 . ?
C212 H212 0.9300 . ?
C212 C211 1.3900 . ?
C211 H211 0.9300 . ?
C211 C210 1.3900 . ?
C210 H210 0.9300 . ?
C208 H20A 0.9600 . ?
C208 H20B 0.9600 . ?
C208 H20C 0.9600 . ?
C216 C217 1.3900 . ?
C216 C221 1.3900 . ?
C216 C215 1.443(16) . ?
C217 H217 0.9300 . ?
C217 C218 1.3900 . ?
C218 H218 0.9300 . ?
C218 C219 1.3900 . ?
C219 H219 0.9300 . ?
C219 C220 1.3900 . ?
C220 H220 0.9300 . ?
C220 C221 1.3900 . ?
C221 H221 0.9300 . ?
C215 H21A 0.9600 . ?
C215 H21B 0.9600 . ?
C215 H21C 0.9600 . ?
C207 H207 0.9300 . ?
C207 C202 1.41(2) . ?
C207 C206 1.41(2) . ?
C202 C203 1.32(2) . ?
C202 C201 1.46(2) . ?
C205 H205 0.9300 . ?
C205 C204 1.36(3) . ?
C205 C206 1.32(3) . ?
C203 H203 0.9300 . ?
C203 C204 1.46(2) . ?
C201 H20D 0.9600 . ?
C201 H20E 0.9600 . ?
C201 H20F 0.9600 . ?
C204 H204 0.9300 . ?
C206 H206 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
Cl2 Rh2 Rh1 164.50(6) . . ?
P2 Rh2 Rh1 94.15(6) . . ?
P2 Rh2 Cl2 87.49(8) . . ?
P4 Rh2 Rh1 91.86(5) . . ?
P4 Rh2 Cl2 86.20(7) . . ?
P4 Rh2 P2 173.69(8) . . ?
C1 Rh2 Rh1 44.4(2) . . ?
C1 Rh2 Cl2 151.1(3) . . ?
C1 Rh2 P2 91.8(3) . . ?
C1 Rh2 P4 93.9(3) . . ?
Cl1 Rh1 Rh2 164.25(8) . . ?
P3 Rh1 Rh2 93.96(6) . . ?
P3 Rh1 Cl1 88.02(8) . . ?
P1 Rh1 Rh2 91.37(6) . . ?
P1 Rh1 Cl1 85.97(8) . . ?
P1 Rh1 P3 173.76(8) . . ?
C1 Rh1 Rh2 43.8(3) . . ?
C1 Rh1 Cl1 151.8(3) . . ?
C1 Rh1 P3 92.7(2) . . ?
C1 Rh1 P1 93.4(2) . . ?
C41 P2 Rh2 115.4(3) . . ?
C41 P2 C31 104.5(4) . . ?
C31 P2 Rh2 115.8(3) . . ?
C2 P2 Rh2 113.0(3) . . ?
C2 P2 C41 104.6(4) . . ?
C2 P2 C31 102.2(4) . . ?
C61 P3 Rh1 116.2(3) . . ?
C3 P3 Rh1 112.0(3) . . ?
C3 P3 C61 102.6(4) . . ?
C3 P3 C51 103.3(4) . . ?
C51 P3 Rh1 115.4(3) . . ?
C51 P3 C61 105.7(4) . . ?
C21 P1 Rh1 115.2(3) . . ?
C21 P1 C11 107.9(5) . . ?
C21 P1 C2 104.8(4) . . ?
C11 P1 Rh1 114.2(3) . . ?
C11 P1 C2 100.2(4) . . ?
C2 P1 Rh1 113.1(3) . . ?
C71 P4 Rh2 116.0(4) . . ?
C3 P4 Rh2 112.6(3) . . ?
C3 P4 C71 105.3(4) . . ?
C81 P4 Rh2 113.3(3) . . ?
C81 P4 C71 105.3(6) . . ?
C81 P4 C3 103.2(4) . . ?
C42 C41 P2 121.7(7) . . ?
C42 C41 C46 118.6(9) . . ?
C46 C41 P2 119.6(8) . . ?
C36 C31 P2 120.2(7) . . ?
C36 C31 C32 118.8(9) . . ?
C32 C31 P2 120.9(8) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C22 C23 C24 119.7(11) . . ?
C74 C75 H75 119.2 . . ?
C74 C75 C76 121.6(17) . . ?
C76 C75 H75 119.2 . . ?
C34 C33 H33 119.2 . . ?
C34 C33 C32 121.6(11) . . ?
C32 C33 H33 119.2 . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.5(10) . . ?
C25 C24 H24 120.2 . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C14 C15 C16 119.2(14) . . ?
C62 C63 H63 117.7 . . ?
C62 C63 C64 124.5(13) . . ?
C64 C63 H63 117.7 . . ?
C83 C84 H84 120.0 . . ?
C83 C84 C85 120.1(12) . . ?
C85 C84 H84 120.0 . . ?
C63 C62 H62 121.3 . . ?
C63 C62 C61 117.3(15) . . ?
C61 C62 H62 121.3 . . ?
C15 C16 H16 118.9 . . ?
C15 C16 C11 122.2(12) . . ?
C11 C16 H16 118.9 . . ?
C41 C42 H42 118.9 . . ?
C41 C42 C43 122.1(10) . . ?
C43 C42 H42 118.9 . . ?
C26 C21 P1 121.0(7) . . ?
C22 C21 P1 120.0(7) . . ?
C22 C21 C26 118.9(9) . . ?
C74 C73 H73 120.3 . . ?
C74 C73 C72 119.3(17) . . ?
C72 C73 H73 120.3 . . ?
C72 C71 P4 121.3(11) . . ?
C76 C71 P4 120.7(10) . . ?
C76 C71 C72 118.0(12) . . ?
C43 C44 H44 119.5 . . ?
C45 C44 H44 119.5 . . ?
C45 C44 C43 121.0(10) . . ?
C62 C61 P3 119.6(10) . . ?
C66 C61 P3 120.6(7) . . ?
C66 C61 C62 119.8(11) . . ?
C75 C74 C73 120.7(15) . . ?
C75 C74 H74 119.7 . . ?
C73 C74 H74 119.7 . . ?
Rh2 C1 Rh1 91.8(4) . . ?
Se1 C1 Rh2 134.1(5) . . ?
Se1 C1 Rh1 134.1(5) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.5(11) . . ?
C26 C25 H25 119.7 . . ?
P3 C3 P4 110.2(4) . . ?
P3 C3 H3A 109.6 . . ?
P3 C3 H3B 109.6 . . ?
P4 C3 H3A 109.6 . . ?
P4 C3 H3B 109.6 . . ?
H3A C3 H3B 108.1 . . ?
C83 C82 H82 118.7 . . ?
C81 C82 H82 118.7 . . ?
C81 C82 C83 122.5(11) . . ?
C31 C36 H36 120.1 . . ?
C31 C36 C35 119.7(10) . . ?
C35 C36 H36 120.1 . . ?
C63 C64 H64 121.0 . . ?
C65 C64 C63 118.0(13) . . ?
C65 C64 H64 121.0 . . ?
C85 C86 H86 121.7 . . ?
C81 C86 H86 121.7 . . ?
C81 C86 C85 116.6(13) . . ?
C84 C83 C82 119.6(13) . . ?
C84 C83 H83 120.2 . . ?
C82 C83 H83 120.2 . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.7(13) . . ?
C13 C12 H12 120.1 . . ?
C33 C34 H34 121.1 . . ?
C33 C34 C35 117.8(10) . . ?
C35 C34 H34 121.1 . . ?
C61 C66 H66 119.5 . . ?
C61 C66 C65 121.0(11) . . ?
C65 C66 H66 119.5 . . ?
C36 C35 H35 118.4 . . ?
C34 C35 C36 123.2(11) . . ?
C34 C35 H35 118.4 . . ?
C21 C26 H26 119.7 . . ?
C25 C26 C21 120.5(10) . . ?
C25 C26 H26 119.7 . . ?
C16 C11 P1 116.7(8) . . ?
C12 C11 P1 124.5(10) . . ?
C12 C11 C16 118.5(11) . . ?
C84 C85 C86 122.0(12) . . ?
C84 C85 H85 119.0 . . ?
C86 C85 H85 119.0 . . ?
C42 C43 C44 118.0(11) . . ?
C42 C43 H43 121.0 . . ?
C44 C43 H43 121.0 . . ?
C73 C72 H72 120.5 . . ?
C71 C72 C73 119.0(16) . . ?
C71 C72 H72 120.5 . . ?
C31 C32 C33 118.7(11) . . ?
C31 C32 H32 120.6 . . ?
C33 C32 H32 120.6 . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 120.9(13) . . ?
C14 C13 H13 119.5 . . ?
C75 C76 H76 119.4 . . ?
C71 C76 C75 121.2(14) . . ?
C71 C76 H76 119.4 . . ?
C15 C14 C13 119.2(13) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C52 C51 P3 120.0(4) . . ?
C52 C51 C56 120.0 . . ?
C56 C51 P3 120.0(4) . . ?
C51 C52 H52 120.0 . . ?
C53 C52 C51 120.0 . . ?
C53 C52 H52 120.0 . . ?
C52 C53 H53 120.0 . . ?
C52 C53 C54 120.0 . . ?
C54 C53 H53 120.0 . . ?
C53 C54 H54 120.0 . . ?
C53 C54 C55 120.0 . . ?
C55 C54 H54 120.0 . . ?
C54 C55 H55 120.0 . . ?
C56 C55 C54 120.0 . . ?
C56 C55 H55 120.0 . . ?
C51 C56 H56 120.0 . . ?
C55 C56 C51 120.0 . . ?
C55 C56 H56 120.0 . . ?
C44 C45 H45 120.0 . . ?
C44 C45 C46 119.9(11) . . ?
C46 C45 H45 120.0 . . ?
P2 C2 P1 110.6(4) . . ?
P2 C2 H2A 109.5 . . ?
P2 C2 H2B 109.5 . . ?
P1 C2 H2A 109.5 . . ?
P1 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
C23 C22 C21 120.8(11) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C41 C46 H46 119.9 . . ?
C45 C46 C41 120.2(11) . . ?
C45 C46 H46 119.9 . . ?
C64 C65 C66 119.1(15) . . ?
C64 C65 H65 120.4 . . ?
C66 C65 H65 120.4 . . ?
C82 C81 P4 119.9(7) . . ?
C82 C81 C86 118.9(10) . . ?
C86 C81 P4 120.9(9) . . ?
Cl4 Rh4 Rh3 159.68(10) . . ?
P6 Rh4 Rh3 93.65(6) . . ?
P6 Rh4 Cl4 89.19(9) . . ?
P8 Rh4 Rh3 92.10(5) . . ?
P8 Rh4 Cl4 85.60(8) . . ?
P8 Rh4 P6 174.22(8) . . ?
C4 Rh4 Rh3 44.5(3) . . ?
C4 Rh4 Cl4 155.8(3) . . ?
C4 Rh4 P6 89.7(3) . . ?
C4 Rh4 P8 94.0(3) . . ?
Cl3 Rh3 Rh4 162.68(8) . . ?
P7 Rh3 Rh4 93.03(5) . . ?
P7 Rh3 Cl3 87.84(7) . . ?
P7 Rh3 P5 175.58(7) . . ?
P5 Rh3 Rh4 91.39(6) . . ?
P5 Rh3 Cl3 87.94(8) . . ?
C4 Rh3 Rh4 43.7(3) . . ?
C4 Rh3 Cl3 153.6(3) . . ?
C4 Rh3 P7 89.0(3) . . ?
C4 Rh3 P5 94.2(3) . . ?
C151 P7 Rh3 115.9(3) . . ?
C151 P7 C6 104.0(4) . . ?
C151 P7 C161 104.4(3) . . ?
C6 P7 Rh3 112.9(3) . . ?
C6 P7 C161 101.9(4) . . ?
C161 P7 Rh3 116.0(3) . . ?
C141 P6 Rh4 115.7(5) . . ?
C141 P6 C5 101.9(5) . . ?
C131 P6 Rh4 115.9(4) . . ?
C131 P6 C141 104.4(6) . . ?
C131 P6 C5 104.8(5) . . ?
C5 P6 Rh4 112.6(3) . . ?
C121 P5 Rh3 121.0(4) . . ?
C121 P5 C5 105.4(5) . . ?
C111 P5 Rh3 110.3(3) . . ?
C111 P5 C121 103.2(5) . . ?
C111 P5 C5 104.4(5) . . ?
C5 P5 Rh3 111.2(3) . . ?
C171 P8 Rh4 113.5(3) . . ?
C171 P8 C181 106.0(4) . . ?
C6 P8 Rh4 111.1(3) . . ?
C6 P8 C171 100.6(4) . . ?
C6 P8 C181 105.4(4) . . ?
C181 P8 Rh4 118.4(3) . . ?
C185 C184 H184 119.8 . . ?
C183 C184 H184 119.8 . . ?
C183 C184 C185 120.5(10) . . ?
C175 C174 H174 119.0 . . ?
C173 C174 H174 119.0 . . ?
C173 C174 C175 121.9(13) . . ?
C121 C126 H126 120.0 . . ?
C121 C126 C125 120.0 . . ?
C125 C126 H126 120.0 . . ?
C126 C121 P5 120.6(5) . . ?
C126 C121 C122 120.0 . . ?
C122 C121 P5 119.4(5) . . ?
C121 C122 H122 120.0 . . ?
C123 C122 C121 120.0 . . ?
C123 C122 H122 120.0 . . ?
C122 C123 H123 120.0 . . ?
C122 C123 C124 120.0 . . ?
C124 C123 H123 120.0 . . ?
C123 C124 H124 120.0 . . ?
C125 C124 C123 120.0 . . ?
C125 C124 H124 120.0 . . ?
C126 C125 H125 120.0 . . ?
C124 C125 C126 120.0 . . ?
C124 C125 H125 120.0 . . ?
C166 C165 H165 119.7 . . ?
C164 C165 H165 119.7 . . ?
C164 C165 C166 120.5(9) . . ?
C152 C151 P7 119.9(6) . . ?
C156 C151 P7 120.5(6) . . ?
C156 C151 C152 119.6(8) . . ?
C132 C133 H133 120.6 . . ?
C134 C133 H133 120.6 . . ?
C134 C133 C132 118.9(19) . . ?
C176 C171 P8 124.5(8) . . ?
C176 C171 C172 118.7(10) . . ?
C172 C171 P8 116.8(8) . . ?
C171 C176 H176 119.8 . . ?
C171 C176 C175 120.4(13) . . ?
C175 C176 H176 119.8 . . ?
C154 C155 H155 120.0 . . ?
C156 C155 H155 120.0 . . ?
C156 C155 C154 120.1(9) . . ?
P7 C6 H6A 109.3 . . ?
P7 C6 H6B 109.3 . . ?
P8 C6 P7 111.5(4) . . ?
P8 C6 H6A 109.3 . . ?
P8 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
C165 C166 H166 119.6 . . ?
C161 C166 C165 120.8(9) . . ?
C161 C166 H166 119.6 . . ?
C184 C185 H185 120.1 . . ?
C186 C185 C184 119.9(10) . . ?
C186 C185 H185 120.1 . . ?
C184 C183 H183 120.2 . . ?
C184 C183 C182 119.6(9) . . ?
C182 C183 H183 120.2 . . ?
C135 C136 H136 120.3 . . ?
C131 C136 H136 120.3 . . ?
C131 C136 C135 119.4(15) . . ?
C174 C175 C176 118.5(13) . . ?
C174 C175 H175 120.7 . . ?
C176 C175 H175 120.7 . . ?
C136 C135 H135 120.9 . . ?
C134 C135 C136 118.2(16) . . ?
C134 C135 H135 120.9 . . ?
C164 C163 H163 119.7 . . ?
C164 C163 C162 120.6(9) . . ?
C162 C163 H163 119.7 . . ?
C144 C145 H145 120.0 . . ?
C144 C145 C146 120.0 . . ?
C146 C145 H145 120.0 . . ?
C145 C144 H144 120.0 . . ?
C145 C144 C143 120.0 . . ?
C143 C144 H144 120.0 . . ?
C144 C143 H143 120.0 . . ?
C144 C143 C142 120.0 . . ?
C142 C143 H143 120.0 . . ?
C143 C142 H142 120.0 . . ?
C143 C142 C141 120.0 . . ?
C141 C142 H142 120.0 . . ?
C142 C141 P6 121.7(5) . . ?
C146 C141 P6 118.2(5) . . ?
C146 C141 C142 120.0 . . ?
C145 C146 H146 120.0 . . ?
C141 C146 C145 120.0 . . ?
C141 C146 H146 120.0 . . ?
C133 C132 H132 119.9 . . ?
C131 C132 C133 120.1(15) . . ?
C131 C132 H132 119.9 . . ?
C165 C164 C163 118.5(8) . . ?
C165 C164 H164 120.8 . . ?
C163 C164 H164 120.8 . . ?
C152 C153 H153 119.6 . . ?
C154 C153 H153 119.6 . . ?
C154 C153 C152 120.9(9) . . ?
C182 C181 P8 121.4(7) . . ?
C182 C181 C186 118.9(9) . . ?
C186 C181 P8 119.7(7) . . ?
Rh4 C4 Rh3 91.8(5) . . ?
Se2 C4 Rh4 135.8(5) . . ?
Se2 C4 Rh3 132.3(5) . . ?
C151 C152 C153 119.6(8) . . ?
C151 C152 H152 120.2 . . ?
C153 C152 H152 120.2 . . ?
C183 C182 H182 119.5 . . ?
C181 C182 C183 120.9(9) . . ?
C181 C182 H182 119.5 . . ?
C185 C186 C181 120.0(10) . . ?
C185 C186 H186 120.0 . . ?
C181 C186 H186 120.0 . . ?
C155 C154 H154 120.3 . . ?
C153 C154 C155 119.5(9) . . ?
C153 C154 H154 120.3 . . ?
C171 C172 H172 119.9 . . ?
C173 C172 C171 120.2(14) . . ?
C173 C172 H172 119.9 . . ?
C112 C111 P5 117.0(7) . . ?
C112 C111 C116 120.0 . . ?
C116 C111 P5 123.0(7) . . ?
C111 C112 H112 120.0 . . ?
C113 C112 C111 120.0 . . ?
C113 C112 H112 120.0 . . ?
C112 C113 H113 120.0 . . ?
C112 C113 C114 120.0 . . ?
C114 C113 H113 120.0 . . ?
C113 C114 H114 120.0 . . ?
C113 C114 C115 120.0 . . ?
C115 C114 H114 120.0 . . ?
C114 C115 H115 120.0 . . ?
C116 C115 C114 120.0 . . ?
C116 C115 H115 120.0 . . ?
C111 C116 H116 120.0 . . ?
C115 C116 C111 120.0 . . ?
C115 C116 H116 120.0 . . ?
C136 C131 P6 120.6(10) . . ?
C132 C131 P6 119.5(9) . . ?
C132 C131 C136 119.9(12) . . ?
C133 C134 H134 118.3 . . ?
C135 C134 C133 123.3(16) . . ?
C135 C134 H134 118.3 . . ?
C151 C156 C155 120.3(9) . . ?
C151 C156 H156 119.8 . . ?
C155 C156 H156 119.8 . . ?
P6 C5 H5A 109.5 . . ?
P6 C5 H5B 109.5 . . ?
P5 C5 P6 110.9(5) . . ?
P5 C5 H5A 109.5 . . ?
P5 C5 H5B 109.5 . . ?
H5A C5 H5B 108.0 . . ?
C163 C162 H162 119.1 . . ?
C161 C162 C163 121.9(9) . . ?
C161 C162 H162 119.1 . . ?
C174 C173 C172 120.0(15) . . ?
C174 C173 H173 120.0 . . ?
C172 C173 H173 120.0 . . ?
C166 C161 P7 119.4(6) . . ?
C166 C161 C162 117.6(8) . . ?
C162 C161 P7 122.8(7) . . ?
C214 C209 C210 120.0 . . ?
C214 C209 C208 114.4(15) . . ?
C210 C209 C208 125.4(15) . . ?
C209 C214 H214 120.0 . . ?
C209 C214 C213 120.0 . . ?
C213 C214 H214 120.0 . . ?
C214 C213 H213 120.0 . . ?
C214 C213 C212 120.0 . . ?
C212 C213 H213 120.0 . . ?
C213 C212 H212 120.0 . . ?
C211 C212 C213 120.0 . . ?
C211 C212 H212 120.0 . . ?
C212 C211 H211 120.0 . . ?
C212 C211 C210 120.0 . . ?
C210 C211 H211 120.0 . . ?
C209 C210 H210 120.0 . . ?
C211 C210 C209 120.0 . . ?
C211 C210 H210 120.0 . . ?
C209 C208 H20A 109.5 . . ?
C209 C208 H20B 109.5 . . ?
C209 C208 H20C 109.5 . . ?
H20A C208 H20B 109.5 . . ?
H20A C208 H20C 109.5 . . ?
H20B C208 H20C 109.5 . . ?
C217 C216 C221 120.0 . . ?
C217 C216 C215 121.9(10) . . ?
C221 C216 C215 118.1(10) . . ?
C216 C217 H217 120.0 . . ?
C216 C217 C218 120.0 . . ?
C218 C217 H217 120.0 . . ?
C217 C218 H218 120.0 . . ?
C219 C218 C217 120.0 . . ?
C219 C218 H218 120.0 . . ?
C218 C219 H219 120.0 . . ?
C220 C219 C218 120.0 . . ?
C220 C219 H219 120.0 . . ?
C219 C220 H220 120.0 . . ?
C221 C220 C219 120.0 . . ?
C221 C220 H220 120.0 . . ?
C216 C221 H221 120.0 . . ?
C220 C221 C216 120.0 . . ?
C220 C221 H221 120.0 . . ?
C216 C215 H21A 109.5 . . ?
C216 C215 H21B 109.5 . . ?
C216 C215 H21C 109.5 . . ?
H21A C215 H21B 109.5 . . ?
H21A C215 H21C 109.5 . . ?
H21B C215 H21C 109.5 . . ?
C202 C207 H207 121.2 . . ?
C206 C207 H207 121.2 . . ?
C206 C207 C202 117.6(19) . . ?
C207 C202 C201 115.7(19) . . ?
C203 C202 C207 119.3(18) . . ?
C203 C202 C201 124.3(19) . . ?
C204 C205 H205 118.9 . . ?
C206 C205 H205 118.9 . . ?
C206 C205 C204 122(2) . . ?
C202 C203 H203 118.9 . . ?
C202 C203 C204 122.2(19) . . ?
C204 C203 H203 118.9 . . ?
C202 C201 H20D 109.5 . . ?
C202 C201 H20E 109.5 . . ?
C202 C201 H20F 109.5 . . ?
H20D C201 H20E 109.5 . . ?
H20D C201 H20F 109.5 . . ?
H20E C201 H20F 109.5 . . ?
C205 C204 C203 116.0(19) . . ?
C205 C204 H204 122.0 . . ?
C203 C204 H204 122.0 . . ?
C207 C206 H206 118.9 . . ?
C205 C206 C207 122(2) . . ?
C205 C206 H206 118.9 . . ?

_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 0.000 -0.474 0.500 1581.7 323.1 ?
2 0.325 0.170 0.175 7.3 0.5 ?
3 0.675 0.830 0.825 7.3 0.0 ?


_ins_header                      
;
TITL HB_1236-3-1a_scale in P-1 
REM P-1 (#2 in standard setting)
CELL 1.54184  16.288417  20.038761  22.324392  70.6712  75.0707  80.2003
ZERR    6.00   0.000383   0.000531   0.000583   0.0024   0.0021   0.0021
LATT  1
SFAC C H P Cl Se Rh
UNIT 306.00 264.00 24.00 12.00 6.00 12.00
TREF
HKLF 4
END
;
_olex2_exptl_crystal_mounting_method -
_olex2_submission_original_sample_id HB_1236_3_1
_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 1.544
_oxdiff_exptl_absorpt_empirical_full_min 0.657
