# 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_1015_1_scale
_database_code_depnum_ccdc_archive 'CCDC 1867970'
loop_
_audit_author_name
_audit_author_address
'Harrison J. Barnett'
;Australian National University
Australia
;
_audit_update_record             
;
2018-09-15 deposited with the CCDC.	2020-05-28 downloaded from the CCDC.
;
_audit_creation_date             2018-03-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C69 H56 Cl2 Fe2 P4 Rh2, 2(C H2 Cl2)'
_chemical_formula_sum            'C71 H60 Cl6 Fe2 P4 Rh2'
_chemical_formula_weight         1567.29
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   13.1742(3)
_cell_length_b                   26.8362(6)
_cell_length_c                   18.2963(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.747(2)
_cell_angle_gamma                90
_cell_volume                     6468.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    22265
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      28.1970
_cell_measurement_theta_min      3.5250
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.331
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92028
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3160
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 37 4 0.0854
-2 -37 -4 0.0854
-1 -1 26 0.1399
1 1 -26 0.1399
18 -8 -1 0.0528
-18 8 1 0.0528

_exptl_crystal_size_max          0.309
_exptl_crystal_size_mid          0.183
_exptl_crystal_size_min          0.106
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
1.9962 36.9907 3.9986 0.1831 -0.9489 0.2421
-1.9962 -36.9907 -3.9986 -0.1831 0.9489 -0.2421
-1.0001 -0.9932 25.9910 0.0545 -0.3622 -0.9395
1.0001 0.9932 -25.9910 -0.0545 0.3622 0.9395
17.9939 -7.9972 -0.9969 0.9457 0.2989 0.0170
-17.9939 7.9972 0.9969 -0.9457 -0.2989 -0.0170

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0838
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            131471
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.361
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3744
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -39.00  62.00   1.00   40.00    --  -11.22  57.00  60.00  101
  2  ω    -20.00  30.00   1.00   40.00    --  -11.22 -99.00 120.00   50
  3  ω    -39.00  62.00   1.00   40.00    --  -11.22  57.00-120.00  101
  4  ω    -98.00 -34.00   1.00   40.00    --  -11.22 178.00-150.00   64
  5  ω    -52.00  69.00   1.00   40.00    --  -11.22  19.00-180.00  121
  6  ω    -39.00  62.00   1.00   40.00    --  -11.22  57.00 -30.00  101
  7  ω    -20.00  30.00   1.00   40.00    --  -11.22 -99.00-150.00   50
  8  ω    -20.00  30.00   1.00   40.00    --  -11.22 -99.00 -30.00   50
  9  ω    -83.00  -4.00   1.00   40.00    --  -11.22 -57.00 120.00   79
 10  ω    -20.00  30.00   1.00   40.00    --  -11.22 -99.00  30.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0535038000
_diffrn_orient_matrix_UB_12      0.0016060000
_diffrn_orient_matrix_UB_13      0.0042168000
_diffrn_orient_matrix_UB_21      0.0049852000
_diffrn_orient_matrix_UB_22      -0.0243345000
_diffrn_orient_matrix_UB_23      -0.0146749000
_diffrn_orient_matrix_UB_31      0.0035074000
_diffrn_orient_matrix_UB_32      0.0102065000
_diffrn_orient_matrix_UB_33      -0.0356233000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10044
_reflns_number_total             13206
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.007
_refine_diff_density_min         -0.602
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     794
_refine_ls_number_reflns         13206
_refine_ls_number_restraints     444
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0480
_refine_ls_restrained_S_all      1.110
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0319P)²+18.5762P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0975
_refine_ls_wR_factor_ref         0.1091
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Cl21 \\sim Cl22 \\sim C121: within 1.7A with sigma of 0.01 and sigma for
terminal atoms of 0.04
All non-hydrogen atoms have similar U: within 1.7A with sigma of 0.01 and sigma
for terminal atoms of 0.02
3. Others
 Sof(Cl32)=Sof(Cl31)=Sof(C122)=Sof(H12C)=Sof(H12D)=1-FVAR(1)
 Sof(Cl21)=Sof(Cl22)=Sof(C121)=Sof(H12A)=Sof(H12B)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C111(H11A,H11B), C121(H12A,H12B), C122(H12C,H12D)
4.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C22(H22), C23(H23),
 C24(H24), C25(H25), C26(H26), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36),
  C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C52(H52), C53(H53),
 C54(H54), C55(H55), C56(H56), C58(H58), C59(H59), C60(H60), C62(H62), C63(H63),
  C64(H64), C65(H65), C66(H66), C72(H72), C73(H73), C74(H74), C75(H75),
 C76(H76), C82(H82), C83(H83), C84(H84), C85(H85), C86(H86), C92(H92), C93(H93),
  C94(H94), C95(H95), C96(H96), C101(H101), C103(H103), C104(H104), C105(H105),
 C107(H107), C108(H108), C109(H109), C110(H110)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.66839(3) 0.34838(2) 0.80564(2) 0.02236(9) Uani 1 1 d . . . . .
Rh2 Rh 0.81618(3) 0.43012(2) 0.69961(2) 0.02176(9) Uani 1 1 d . . . . .
Fe1 Fe 0.94019(5) 0.32486(3) 0.90156(3) 0.02658(15) Uani 1 1 d . . . . .
Fe2 Fe 0.57094(6) 0.35370(3) 0.57308(4) 0.03468(18) Uani 1 1 d . . . . .
Cl1 Cl 0.58298(10) 0.29941(5) 0.89548(6) 0.0359(3) Uani 1 1 d . . . . .
Cl2 Cl 0.91145(9) 0.50362(4) 0.66503(6) 0.0314(3) Uani 1 1 d . . . . .
P1 P 0.71911(9) 0.39650(5) 0.90520(6) 0.0243(3) Uani 1 1 d . . . . .
P2 P 0.96920(9) 0.39442(4) 0.73790(6) 0.0226(2) Uani 1 1 d . . . . .
P3 P 0.62056(9) 0.28563(4) 0.72208(6) 0.0247(3) Uani 1 1 d . . . . .
P4 P 0.69039(9) 0.46155(4) 0.61907(6) 0.0242(3) Uani 1 1 d . . . . .
C1 C 0.7400(3) 0.38574(16) 0.7444(2) 0.0213(9) Uani 1 1 d . . . . .
C11 C 0.6298(4) 0.40252(18) 0.9811(2) 0.0311(10) Uani 1 1 d . U . . .
C12 C 0.5401(5) 0.4270(2) 0.9686(3) 0.0600(16) Uani 1 1 d . U . . .
H12 H 0.523060 0.437933 0.921826 0.072 Uiso 1 1 calc R U . . .
C13 C 0.4741(5) 0.4355(3) 1.0267(4) 0.0747(19) Uani 1 1 d . U . . .
H13 H 0.413183 0.452203 1.018442 0.090 Uiso 1 1 calc R U . . .
C14 C 0.4988(5) 0.4193(3) 1.0951(3) 0.0613(17) Uani 1 1 d . U . . .
H14 H 0.454890 0.425585 1.133458 0.074 Uiso 1 1 calc R U . . .
C15 C 0.5859(4) 0.3944(2) 1.1081(3) 0.0484(14) Uani 1 1 d . U . . .
H15 H 0.601629 0.382984 1.154876 0.058 Uiso 1 1 calc R U . . .
C16 C 0.6520(4) 0.3858(2) 1.0508(3) 0.0401(12) Uani 1 1 d . U . . .
H16 H 0.712068 0.368527 1.059641 0.048 Uiso 1 1 calc R U . . .
C21 C 0.7537(3) 0.46203(17) 0.8975(2) 0.0277(10) Uani 1 1 d . U . . .
C22 C 0.8008(4) 0.48725(19) 0.9554(3) 0.0338(11) Uani 1 1 d . U . . .
H22 H 0.820060 0.469631 0.997101 0.041 Uiso 1 1 calc R U . . .
C23 C 0.8192(4) 0.53728(19) 0.9521(3) 0.0393(12) Uani 1 1 d . U . . .
H23 H 0.851808 0.553242 0.990894 0.047 Uiso 1 1 calc R U . . .
C24 C 0.7893(4) 0.5642(2) 0.8912(3) 0.0431(13) Uani 1 1 d . U . . .
H24 H 0.802218 0.598213 0.888760 0.052 Uiso 1 1 calc R U . . .
C25 C 0.7403(4) 0.54043(19) 0.8341(3) 0.0378(12) Uani 1 1 d . U . . .
H25 H 0.719345 0.558515 0.793276 0.045 Uiso 1 1 calc R U . . .
C26 C 0.7223(4) 0.48960(17) 0.8375(2) 0.0287(10) Uani 1 1 d . U . . .
H26 H 0.688676 0.473851 0.798871 0.034 Uiso 1 1 calc R U . . .
C31 C 1.0344(3) 0.37126(18) 0.6565(2) 0.0278(10) Uani 1 1 d . U . . .
C32 C 1.0599(4) 0.40459(19) 0.6014(2) 0.0332(11) Uani 1 1 d . U . . .
H32 H 1.043013 0.438089 0.605894 0.040 Uiso 1 1 calc R U . . .
C33 C 1.1106(4) 0.3881(2) 0.5398(3) 0.0429(13) Uani 1 1 d . U . . .
H33 H 1.127585 0.410610 0.503245 0.051 Uiso 1 1 calc R U . . .
C34 C 1.1352(4) 0.3392(2) 0.5329(3) 0.0470(14) Uani 1 1 d . U . . .
H34 H 1.169434 0.328312 0.491665 0.056 Uiso 1 1 calc R U . . .
C35 C 1.1099(5) 0.3054(2) 0.5865(3) 0.0493(14) Uani 1 1 d . U . . .
H35 H 1.126687 0.271986 0.581274 0.059 Uiso 1 1 calc R U . . .
C36 C 1.0593(4) 0.3213(2) 0.6483(3) 0.0386(12) Uani 1 1 d . U . . .
H36 H 1.042100 0.298478 0.684344 0.046 Uiso 1 1 calc R U . . .
C41 C 1.0620(4) 0.43750(17) 0.7789(2) 0.0279(10) Uani 1 1 d . U . . .
C42 C 1.0268(4) 0.47641(18) 0.8218(2) 0.0336(11) Uani 1 1 d . U . . .
H42 H 0.957525 0.480241 0.829123 0.040 Uiso 1 1 calc R U . . .
C43 C 1.0951(5) 0.5096(2) 0.8535(3) 0.0460(13) Uani 1 1 d . U . . .
H43 H 1.071574 0.535403 0.882660 0.055 Uiso 1 1 calc R U . . .
C44 C 1.1973(5) 0.5043(2) 0.8421(3) 0.0461(13) Uani 1 1 d . U . . .
H44 H 1.242709 0.526897 0.862940 0.055 Uiso 1 1 calc R U . . .
C45 C 1.2332(4) 0.4655(2) 0.7998(3) 0.0432(13) Uani 1 1 d . U . . .
H45 H 1.302586 0.461724 0.792722 0.052 Uiso 1 1 calc R U . . .
C46 C 1.1654(4) 0.43250(19) 0.7680(2) 0.0332(11) Uani 1 1 d . U . . .
H46 H 1.189333 0.406672 0.739091 0.040 Uiso 1 1 calc R U . . .
C51 C 0.8278(3) 0.36667(18) 0.9480(2) 0.0264(10) Uani 1 1 d . U . . .
C52 C 0.9261(4) 0.3866(2) 0.9658(2) 0.0335(11) Uani 1 1 d . U . . .
H52 H 0.949226 0.418391 0.954490 0.040 Uiso 1 1 calc R U . . .
C53 C 0.9812(4) 0.3496(2) 1.0035(3) 0.0415(12) Uani 1 1 d . U . . .
H53 H 1.047000 0.352906 1.021923 0.050 Uiso 1 1 calc R U . . .
C54 C 0.9206(4) 0.3068(2) 1.0088(3) 0.0417(13) Uani 1 1 d . U . . .
H54 H 0.939706 0.277032 1.031142 0.050 Uiso 1 1 calc R U . . .
C55 C 0.8256(4) 0.31623(19) 0.9744(2) 0.0325(11) Uani 1 1 d . U . . .
H55 H 0.771832 0.293954 0.969750 0.039 Uiso 1 1 calc R U . . .
C56 C 1.0657(3) 0.32538(18) 0.8383(2) 0.0290(10) Uani 1 1 d . U . . .
H56 H 1.123782 0.344252 0.847005 0.035 Uiso 1 1 calc R U . . .
C57 C 0.9787(3) 0.34048(16) 0.7965(2) 0.0247(9) Uani 1 1 d . U . . .
C58 C 0.9082(4) 0.30007(17) 0.7976(2) 0.0282(10) Uani 1 1 d . U . . .
H58 H 0.844820 0.299534 0.774606 0.034 Uiso 1 1 calc R U . . .
C59 C 0.9508(4) 0.26136(19) 0.8393(3) 0.0334(11) Uani 1 1 d . U . . .
H59 H 0.920330 0.230848 0.848914 0.040 Uiso 1 1 calc R U . . .
C60 C 1.0474(4) 0.27641(18) 0.8640(3) 0.0341(11) Uani 1 1 d . U . . .
H60 H 1.091876 0.257452 0.892408 0.041 Uiso 1 1 calc R U . . .
C61 C 0.6881(3) 0.22661(17) 0.7352(2) 0.0256(9) Uani 1 1 d . U . . .
C62 C 0.6747(4) 0.19881(18) 0.7987(3) 0.0347(11) Uani 1 1 d . U . . .
H62 H 0.631521 0.210416 0.834681 0.042 Uiso 1 1 calc R U . . .
C63 C 0.7252(4) 0.15410(19) 0.8085(3) 0.0382(12) Uani 1 1 d . U . . .
H63 H 0.714961 0.135819 0.850932 0.046 Uiso 1 1 calc R U . . .
C64 C 0.7899(4) 0.1363(2) 0.7568(3) 0.0390(12) Uani 1 1 d . U . . .
H64 H 0.822853 0.105996 0.763547 0.047 Uiso 1 1 calc R U . . .
C65 C 0.8055(4) 0.1640(2) 0.6944(3) 0.0403(12) Uani 1 1 d . U . . .
H65 H 0.850443 0.152689 0.659301 0.048 Uiso 1 1 calc R U . . .
C66 C 0.7546(4) 0.20858(19) 0.6836(2) 0.0324(11) Uani 1 1 d . U . . .
H66 H 0.765322 0.226694 0.641111 0.039 Uiso 1 1 calc R U . . .
C71 C 0.4870(4) 0.26770(19) 0.7290(3) 0.0327(11) Uani 1 1 d . U . . .
C72 C 0.4191(4) 0.3018(2) 0.7594(3) 0.0401(12) Uani 1 1 d . U . . .
H72 H 0.442642 0.332061 0.777817 0.048 Uiso 1 1 calc R U . . .
C73 C 0.3171(4) 0.2903(3) 0.7618(3) 0.0550(15) Uani 1 1 d . U . . .
H73 H 0.271844 0.313086 0.781603 0.066 Uiso 1 1 calc R U . . .
C74 C 0.2819(5) 0.2460(3) 0.7357(4) 0.0600(16) Uani 1 1 d . U . . .
H74 H 0.212930 0.238911 0.737317 0.072 Uiso 1 1 calc R U . . .
C75 C 0.3477(4) 0.2118(2) 0.7069(3) 0.0535(15) Uani 1 1 d . U . . .
H75 H 0.323394 0.181325 0.689915 0.064 Uiso 1 1 calc R U . . .
C76 C 0.4515(4) 0.2228(2) 0.7030(3) 0.0416(12) Uani 1 1 d . U . . .
H76 H 0.496140 0.199805 0.682954 0.050 Uiso 1 1 calc R U . . .
C81 C 0.6368(4) 0.52280(17) 0.6414(2) 0.0279(10) Uani 1 1 d . U . . .
C82 C 0.6932(4) 0.56626(18) 0.6329(2) 0.0315(10) Uani 1 1 d . U . . .
H82 H 0.758617 0.564658 0.614606 0.038 Uiso 1 1 calc R U . . .
C83 C 0.6518(4) 0.61191(19) 0.6517(3) 0.0403(12) Uani 1 1 d . U . . .
H83 H 0.689457 0.640882 0.645539 0.048 Uiso 1 1 calc R U . . .
C84 C 0.5553(5) 0.6146(2) 0.6793(3) 0.0467(13) Uani 1 1 d . U . . .
H84 H 0.527895 0.645406 0.691518 0.056 Uiso 1 1 calc R U . . .
C85 C 0.4994(4) 0.5720(2) 0.6888(3) 0.0470(13) Uani 1 1 d . U . . .
H85 H 0.434416 0.573832 0.707860 0.056 Uiso 1 1 calc R U . . .
C86 C 0.5403(4) 0.5260(2) 0.6699(3) 0.0375(12) Uani 1 1 d . U . . .
H86 H 0.502305 0.497212 0.676387 0.045 Uiso 1 1 calc R U . . .
C91 C 0.7441(4) 0.46950(17) 0.5284(2) 0.0279(10) Uani 1 1 d . U . . .
C92 C 0.8279(4) 0.44161(18) 0.5085(2) 0.0329(11) Uani 1 1 d . U . . .
H92 H 0.858281 0.420242 0.542260 0.039 Uiso 1 1 calc R U . . .
C93 C 0.8666(4) 0.44527(19) 0.4388(3) 0.0370(11) Uani 1 1 d . U . . .
H93 H 0.923373 0.426742 0.426096 0.044 Uiso 1 1 calc R U . . .
C94 C 0.8209(4) 0.47656(19) 0.3881(3) 0.0365(11) Uani 1 1 d . U . . .
H94 H 0.846713 0.478911 0.341157 0.044 Uiso 1 1 calc R U . . .
C95 C 0.7374(4) 0.50415(19) 0.4069(3) 0.0368(11) Uani 1 1 d . U . . .
H95 H 0.706371 0.524889 0.372535 0.044 Uiso 1 1 calc R U . . .
C96 C 0.6993(4) 0.50114(18) 0.4769(2) 0.0316(10) Uani 1 1 d . U . . .
H96 H 0.643471 0.520333 0.489672 0.038 Uiso 1 1 calc R U . . .
C101 C 0.5149(3) 0.40070(17) 0.6495(3) 0.0305(10) Uani 1 1 d . U . . .
H101 H 0.526239 0.398915 0.699738 0.037 Uiso 1 1 calc R U . . .
C102 C 0.5764(4) 0.42666(17) 0.5986(2) 0.0301(10) Uani 1 1 d . U . . .
C103 C 0.5297(4) 0.41988(19) 0.5277(3) 0.0401(12) Uani 1 1 d . U . . .
H103 H 0.552654 0.433189 0.483959 0.048 Uiso 1 1 calc R U . . .
C104 C 0.4433(4) 0.3897(2) 0.5359(3) 0.0473(13) Uani 1 1 d . U . . .
H104 H 0.399960 0.379096 0.498444 0.057 Uiso 1 1 calc R U . . .
C105 C 0.4338(4) 0.3781(2) 0.6106(3) 0.0424(12) Uani 1 1 d . U . . .
H105 H 0.382702 0.358914 0.630975 0.051 Uiso 1 1 calc R U . . .
C106 C 0.6333(4) 0.29530(17) 0.6252(2) 0.0320(11) Uani 1 1 d . U . . .
C107 C 0.7109(4) 0.32319(18) 0.5916(2) 0.0347(11) Uani 1 1 d . U . . .
H107 H 0.766115 0.337965 0.615209 0.042 Uiso 1 1 calc R U . . .
C108 C 0.6896(5) 0.32464(19) 0.5151(3) 0.0469(14) Uani 1 1 d . U . . .
H108 H 0.728218 0.340743 0.480040 0.056 Uiso 1 1 calc R U . . .
C109 C 0.5997(5) 0.2974(2) 0.5018(3) 0.0528(15) Uani 1 1 d . U . . .
H109 H 0.568213 0.292857 0.456513 0.063 Uiso 1 1 calc R U . . .
C110 C 0.5659(5) 0.27825(19) 0.5683(3) 0.0437(13) Uani 1 1 d . U . . .
H110 H 0.509415 0.257960 0.574539 0.052 Uiso 1 1 calc R U . . .
Cl11 Cl 0.93198(13) 0.64216(6) 0.65091(8) 0.0563(4) Uani 1 1 d . . . . .
Cl12 Cl 0.93024(13) 0.66406(7) 0.80618(8) 0.0616(4) Uani 1 1 d . . . . .
C111 C 0.9277(6) 0.6179(2) 0.7388(3) 0.0643(18) Uani 1 1 d . . . . .
H11A H 0.985124 0.595748 0.746361 0.077 Uiso 1 1 calc R U . . .
H11B H 0.866253 0.598314 0.743777 0.077 Uiso 1 1 calc R U . . .
Cl21 Cl 0.3045(2) 0.37594(13) 0.92102(18) 0.0712(12) Uani 0.562(5) 1 d . . P A
1
Cl22 Cl 0.2796(4) 0.2879(3) 1.0071(3) 0.146(3) Uani 0.562(5) 1 d . U P A 1
C121 C 0.3624(18) 0.3277(9) 0.9769(15) 0.110(5) Uani 0.562(5) 1 d . U P A 1
H12A H 0.412457 0.310080 0.948288 0.132 Uiso 0.562(5) 1 calc R U P A 1
H12B H 0.397328 0.342987 1.018119 0.132 Uiso 0.562(5) 1 calc R U P A 1
Cl32 Cl 0.3379(4) 0.2383(2) 0.9589(4) 0.105(2) Uani 0.438(5) 1 d . . P A 2
Cl31 Cl 0.2512(4) 0.3320(3) 0.9853(4) 0.135(3) Uani 0.438(5) 1 d . U P A 2
C122 C 0.355(2) 0.3016(12) 0.976(2) 0.114(5) Uani 0.438(5) 1 d . U P A 2
H12C H 0.395745 0.305396 1.020308 0.137 Uiso 0.438(5) 1 calc R U P A 2
H12D H 0.392824 0.316093 0.936161 0.137 Uiso 0.438(5) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 Cl1 2.3965(11) . ?
Rh1 P1 2.3239(12) . ?
Rh1 P3 2.3548(12) . ?
Rh1 C1 1.782(4) . ?
Rh2 Cl2 2.4262(12) . ?
Rh2 P2 2.3315(12) . ?
Rh2 P4 2.3590(12) . ?
Rh2 C1 1.767(4) . ?
Fe1 C51 2.051(4) . ?
Fe1 C52 2.042(5) . ?
Fe1 C53 2.046(5) . ?
Fe1 C54 2.040(5) . ?
Fe1 C55 2.040(4) . ?
Fe1 C56 2.031(4) . ?
Fe1 C57 2.037(4) . ?
Fe1 C58 2.053(5) . ?
Fe1 C59 2.056(5) . ?
Fe1 C60 2.045(5) . ?
Fe2 C101 2.030(5) . ?
Fe2 C102 2.014(5) . ?
Fe2 C103 2.032(5) . ?
Fe2 C104 2.048(6) . ?
Fe2 C105 2.049(6) . ?
Fe2 C106 2.005(5) . ?
Fe2 C107 2.042(5) . ?
Fe2 C108 2.055(6) . ?
Fe2 C109 2.035(5) . ?
Fe2 C110 2.028(5) . ?
P1 C11 1.839(4) . ?
P1 C21 1.823(5) . ?
P1 C51 1.810(5) . ?
P2 C31 1.836(4) . ?
P2 C41 1.836(5) . ?
P2 C57 1.805(4) . ?
P3 C61 1.831(5) . ?
P3 C71 1.831(5) . ?
P3 C106 1.801(4) . ?
P4 C81 1.837(5) . ?
P4 C91 1.825(4) . ?
P4 C102 1.804(5) . ?
C11 C12 1.369(7) . ?
C11 C16 1.379(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.400(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.360(9) . ?
C14 H14 0.9300 . ?
C14 C15 1.347(8) . ?
C15 H15 0.9300 . ?
C15 C16 1.390(7) . ?
C16 H16 0.9300 . ?
C21 C22 1.396(6) . ?
C21 C26 1.383(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.366(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.380(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.377(7) . ?
C25 H25 0.9300 . ?
C25 C26 1.386(7) . ?
C26 H26 0.9300 . ?
C31 C32 1.393(7) . ?
C31 C36 1.389(7) . ?
C32 H32 0.9300 . ?
C32 C33 1.390(6) . ?
C33 H33 0.9300 . ?
C33 C34 1.360(8) . ?
C34 H34 0.9300 . ?
C34 C35 1.380(8) . ?
C35 H35 0.9300 . ?
C35 C36 1.387(7) . ?
C36 H36 0.9300 . ?
C41 C42 1.389(7) . ?
C41 C46 1.385(6) . ?
C42 H42 0.9300 . ?
C42 C43 1.388(7) . ?
C43 H43 0.9300 . ?
C43 C44 1.373(8) . ?
C44 H44 0.9300 . ?
C44 C45 1.384(8) . ?
C45 H45 0.9300 . ?
C45 C46 1.381(7) . ?
C46 H46 0.9300 . ?
C51 C52 1.435(7) . ?
C51 C55 1.437(7) . ?
C52 H52 0.9300 . ?
C52 C53 1.406(7) . ?
C53 H53 0.9300 . ?
C53 C54 1.403(8) . ?
C54 H54 0.9300 . ?
C54 C55 1.416(7) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C56 C57 1.428(6) . ?
C56 C60 1.418(7) . ?
C57 C58 1.428(6) . ?
C58 H58 0.9300 . ?
C58 C59 1.402(7) . ?
C59 H59 0.9300 . ?
C59 C60 1.404(7) . ?
C60 H60 0.9300 . ?
C61 C62 1.394(6) . ?
C61 C66 1.383(6) . ?
C62 H62 0.9300 . ?
C62 C63 1.382(7) . ?
C63 H63 0.9300 . ?
C63 C64 1.368(7) . ?
C64 H64 0.9300 . ?
C64 C65 1.380(7) . ?
C65 H65 0.9300 . ?
C65 C66 1.383(7) . ?
C66 H66 0.9300 . ?
C71 C72 1.400(7) . ?
C71 C76 1.376(7) . ?
C72 H72 0.9300 . ?
C72 C73 1.381(7) . ?
C73 H73 0.9300 . ?
C73 C74 1.360(9) . ?
C74 H74 0.9300 . ?
C74 C75 1.373(9) . ?
C75 H75 0.9300 . ?
C75 C76 1.401(8) . ?
C76 H76 0.9300 . ?
C81 C82 1.392(7) . ?
C81 C86 1.383(7) . ?
C82 H82 0.9300 . ?
C82 C83 1.386(7) . ?
C83 H83 0.9300 . ?
C83 C84 1.376(8) . ?
C84 H84 0.9300 . ?
C84 C85 1.373(8) . ?
C85 H85 0.9300 . ?
C85 C86 1.391(7) . ?
C86 H86 0.9300 . ?
C91 C92 1.386(7) . ?
C91 C96 1.393(6) . ?
C92 H92 0.9300 . ?
C92 C93 1.382(6) . ?
C93 H93 0.9300 . ?
C93 C94 1.384(7) . ?
C94 H94 0.9300 . ?
C94 C95 1.374(7) . ?
C95 H95 0.9300 . ?
C95 C96 1.384(6) . ?
C96 H96 0.9300 . ?
C101 H101 0.9300 . ?
C101 C102 1.424(7) . ?
C101 C105 1.412(7) . ?
C102 C103 1.442(6) . ?
C103 H103 0.9300 . ?
C103 C104 1.407(8) . ?
C104 H104 0.9300 . ?
C104 C105 1.410(7) . ?
C105 H105 0.9300 . ?
C106 C107 1.415(7) . ?
C106 C110 1.435(7) . ?
C107 H107 0.9300 . ?
C107 C108 1.424(7) . ?
C108 H108 0.9300 . ?
C108 C109 1.411(9) . ?
C109 H109 0.9300 . ?
C109 C110 1.398(7) . ?
C110 H110 0.9300 . ?
Cl11 C111 1.737(6) . ?
Cl12 C111 1.748(6) . ?
C111 H11A 0.9700 . ?
C111 H11B 0.9700 . ?
Cl21 C121 1.81(3) . ?
Cl22 C121 1.63(2) . ?
C121 H12A 0.9700 . ?
C121 H12B 0.9700 . ?
Cl32 C122 1.74(3) . ?
Cl31 C122 1.60(3) . ?
C122 H12C 0.9700 . ?
C122 H12D 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Rh1 Cl1 84.25(4) . . ?
P1 Rh1 P3 167.97(4) . . ?
P3 Rh1 Cl1 85.93(4) . . ?
C1 Rh1 Cl1 175.22(14) . . ?
C1 Rh1 P1 91.77(13) . . ?
C1 Rh1 P3 97.68(13) . . ?
P2 Rh2 Cl2 87.95(4) . . ?
P2 Rh2 P4 158.77(4) . . ?
P4 Rh2 Cl2 84.72(4) . . ?
C1 Rh2 Cl2 165.53(13) . . ?
C1 Rh2 P2 94.47(14) . . ?
C1 Rh2 P4 97.59(14) . . ?
C51 Fe1 C58 114.87(18) . . ?
C51 Fe1 C59 137.57(19) . . ?
C52 Fe1 C51 41.04(19) . . ?
C52 Fe1 C53 40.2(2) . . ?
C52 Fe1 C58 141.01(19) . . ?
C52 Fe1 C59 177.9(2) . . ?
C52 Fe1 C60 141.1(2) . . ?
C53 Fe1 C51 68.18(19) . . ?
C53 Fe1 C58 176.5(2) . . ?
C53 Fe1 C59 139.0(2) . . ?
C54 Fe1 C51 68.33(19) . . ?
C54 Fe1 C52 68.0(2) . . ?
C54 Fe1 C53 40.2(2) . . ?
C54 Fe1 C58 141.8(2) . . ?
C54 Fe1 C59 110.2(2) . . ?
C54 Fe1 C60 105.6(2) . . ?
C55 Fe1 C51 41.14(18) . . ?
C55 Fe1 C52 69.0(2) . . ?
C55 Fe1 C53 68.3(2) . . ?
C55 Fe1 C54 40.6(2) . . ?
C55 Fe1 C58 115.1(2) . . ?
C55 Fe1 C59 108.9(2) . . ?
C55 Fe1 C60 131.9(2) . . ?
C56 Fe1 C51 146.10(19) . . ?
C56 Fe1 C52 113.8(2) . . ?
C56 Fe1 C53 108.1(2) . . ?
C56 Fe1 C54 131.6(2) . . ?
C56 Fe1 C55 171.19(19) . . ?
C56 Fe1 C57 41.09(18) . . ?
C56 Fe1 C58 68.47(19) . . ?
C56 Fe1 C59 68.14(19) . . ?
C56 Fe1 C60 40.70(19) . . ?
C57 Fe1 C51 117.93(17) . . ?
C57 Fe1 C52 113.70(19) . . ?
C57 Fe1 C53 136.7(2) . . ?
C57 Fe1 C54 172.7(2) . . ?
C57 Fe1 C55 146.62(18) . . ?
C57 Fe1 C58 40.86(18) . . ?
C57 Fe1 C59 68.17(18) . . ?
C57 Fe1 C60 68.42(18) . . ?
C58 Fe1 C59 39.89(18) . . ?
C60 Fe1 C51 172.97(19) . . ?
C60 Fe1 C53 109.7(2) . . ?
C60 Fe1 C58 67.48(19) . . ?
C60 Fe1 C59 40.0(2) . . ?
C101 Fe2 C103 68.9(2) . . ?
C101 Fe2 C104 68.4(2) . . ?
C101 Fe2 C105 40.5(2) . . ?
C101 Fe2 C107 118.08(19) . . ?
C101 Fe2 C108 151.4(2) . . ?
C101 Fe2 C109 167.3(2) . . ?
C102 Fe2 C101 41.24(19) . . ?
C102 Fe2 C103 41.74(19) . . ?
C102 Fe2 C104 69.3(2) . . ?
C102 Fe2 C105 68.9(2) . . ?
C102 Fe2 C107 108.8(2) . . ?
C102 Fe2 C108 117.6(2) . . ?
C102 Fe2 C109 149.8(2) . . ?
C102 Fe2 C110 169.04(19) . . ?
C103 Fe2 C104 40.4(2) . . ?
C103 Fe2 C105 68.0(2) . . ?
C103 Fe2 C107 130.9(2) . . ?
C103 Fe2 C108 108.8(2) . . ?
C103 Fe2 C109 116.0(2) . . ?
C104 Fe2 C105 40.3(2) . . ?
C104 Fe2 C108 129.4(2) . . ?
C105 Fe2 C108 167.1(2) . . ?
C106 Fe2 C101 107.94(19) . . ?
C106 Fe2 C102 129.49(19) . . ?
C106 Fe2 C103 169.6(2) . . ?
C106 Fe2 C104 148.9(2) . . ?
C106 Fe2 C105 116.6(2) . . ?
C106 Fe2 C107 40.9(2) . . ?
C106 Fe2 C108 68.9(2) . . ?
C106 Fe2 C109 69.3(2) . . ?
C106 Fe2 C110 41.7(2) . . ?
C107 Fe2 C104 168.5(2) . . ?
C107 Fe2 C105 150.59(19) . . ?
C107 Fe2 C108 40.7(2) . . ?
C109 Fe2 C104 107.2(2) . . ?
C109 Fe2 C105 128.7(3) . . ?
C109 Fe2 C107 68.5(2) . . ?
C109 Fe2 C108 40.4(2) . . ?
C110 Fe2 C101 129.7(2) . . ?
C110 Fe2 C103 147.9(2) . . ?
C110 Fe2 C104 115.5(2) . . ?
C110 Fe2 C105 107.8(2) . . ?
C110 Fe2 C107 68.6(2) . . ?
C110 Fe2 C108 67.9(2) . . ?
C110 Fe2 C109 40.3(2) . . ?
C11 P1 Rh1 117.43(16) . . ?
C21 P1 Rh1 123.02(15) . . ?
C21 P1 C11 97.9(2) . . ?
C51 P1 Rh1 108.14(15) . . ?
C51 P1 C11 102.8(2) . . ?
C51 P1 C21 105.3(2) . . ?
C31 P2 Rh2 107.90(15) . . ?
C41 P2 Rh2 115.65(16) . . ?
C41 P2 C31 103.2(2) . . ?
C57 P2 Rh2 124.12(15) . . ?
C57 P2 C31 100.4(2) . . ?
C57 P2 C41 102.8(2) . . ?
C61 P3 Rh1 114.10(14) . . ?
C61 P3 C71 103.3(2) . . ?
C71 P3 Rh1 113.13(17) . . ?
C106 P3 Rh1 120.55(16) . . ?
C106 P3 C61 101.7(2) . . ?
C106 P3 C71 102.0(2) . . ?
C81 P4 Rh2 116.71(15) . . ?
C91 P4 Rh2 109.41(16) . . ?
C91 P4 C81 104.6(2) . . ?
C102 P4 Rh2 121.31(15) . . ?
C102 P4 C81 100.9(2) . . ?
C102 P4 C91 101.7(2) . . ?
Rh2 C1 Rh1 168.4(3) . . ?
C12 C11 P1 118.4(4) . . ?
C12 C11 C16 118.8(4) . . ?
C16 C11 P1 122.7(4) . . ?
C11 C12 H12 120.2 . . ?
C11 C12 C13 119.7(6) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.2(6) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.9(5) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 120.3 . . ?
C14 C15 C16 119.3(6) . . ?
C16 C15 H15 120.3 . . ?
C11 C16 C15 121.1(5) . . ?
C11 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C22 C21 P1 121.2(4) . . ?
C26 C21 P1 120.4(4) . . ?
C26 C21 C22 118.0(4) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 C21 121.3(5) . . ?
C23 C22 H22 119.3 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.1(5) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.7(5) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.1(5) . . ?
C26 C25 H25 120.0 . . ?
C21 C26 C25 120.8(5) . . ?
C21 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C32 C31 P2 119.3(4) . . ?
C36 C31 P2 121.9(4) . . ?
C36 C31 C32 118.8(4) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.4(5) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.0(5) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 119.8 . . ?
C33 C34 C35 120.5(5) . . ?
C35 C34 H34 119.8 . . ?
C34 C35 H35 119.9 . . ?
C34 C35 C36 120.1(5) . . ?
C36 C35 H35 119.9 . . ?
C31 C36 H36 119.9 . . ?
C35 C36 C31 120.1(5) . . ?
C35 C36 H36 119.9 . . ?
C42 C41 P2 118.6(4) . . ?
C46 C41 P2 122.1(4) . . ?
C46 C41 C42 119.4(5) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 C41 119.9(5) . . ?
C43 C42 H42 120.0 . . ?
C42 C43 H43 119.9 . . ?
C44 C43 C42 120.1(5) . . ?
C44 C43 H43 119.9 . . ?
C43 C44 H44 119.8 . . ?
C43 C44 C45 120.4(5) . . ?
C45 C44 H44 119.8 . . ?
C44 C45 H45 120.2 . . ?
C46 C45 C44 119.6(5) . . ?
C46 C45 H45 120.2 . . ?
C41 C46 H46 119.7 . . ?
C45 C46 C41 120.6(5) . . ?
C45 C46 H46 119.7 . . ?
P1 C51 Fe1 129.3(2) . . ?
C52 C51 Fe1 69.1(3) . . ?
C52 C51 P1 129.8(4) . . ?
C52 C51 C55 107.3(4) . . ?
C55 C51 Fe1 69.0(3) . . ?
C55 C51 P1 122.9(4) . . ?
Fe1 C52 H52 125.7 . . ?
C51 C52 Fe1 69.8(3) . . ?
C51 C52 H52 126.1 . . ?
C53 C52 Fe1 70.0(3) . . ?
C53 C52 C51 107.8(5) . . ?
C53 C52 H52 126.1 . . ?
Fe1 C53 H53 126.5 . . ?
C52 C53 Fe1 69.7(3) . . ?
C52 C53 H53 125.6 . . ?
C54 C53 Fe1 69.7(3) . . ?
C54 C53 C52 108.8(5) . . ?
C54 C53 H53 125.6 . . ?
Fe1 C54 H54 126.2 . . ?
C53 C54 Fe1 70.1(3) . . ?
C53 C54 H54 125.6 . . ?
C53 C54 C55 108.9(5) . . ?
C55 C54 Fe1 69.7(3) . . ?
C55 C54 H54 125.6 . . ?
Fe1 C55 H55 125.6 . . ?
C51 C55 Fe1 69.9(2) . . ?
C51 C55 H55 126.4 . . ?
C54 C55 Fe1 69.7(3) . . ?
C54 C55 C51 107.2(5) . . ?
C54 C55 H55 126.4 . . ?
Fe1 C56 H56 125.5 . . ?
C57 C56 Fe1 69.7(2) . . ?
C57 C56 H56 126.2 . . ?
C60 C56 Fe1 70.2(3) . . ?
C60 C56 H56 126.2 . . ?
C60 C56 C57 107.6(4) . . ?
P2 C57 Fe1 135.2(2) . . ?
C56 C57 Fe1 69.2(2) . . ?
C56 C57 P2 126.5(3) . . ?
C56 C57 C58 107.1(4) . . ?
C58 C57 Fe1 70.2(2) . . ?
C58 C57 P2 125.3(3) . . ?
Fe1 C58 H58 126.6 . . ?
C57 C58 Fe1 69.0(3) . . ?
C57 C58 H58 125.8 . . ?
C59 C58 Fe1 70.1(3) . . ?
C59 C58 C57 108.3(4) . . ?
C59 C58 H58 125.8 . . ?
Fe1 C59 H59 126.3 . . ?
C58 C59 Fe1 70.0(3) . . ?
C58 C59 H59 125.8 . . ?
C58 C59 C60 108.5(4) . . ?
C60 C59 Fe1 69.6(3) . . ?
C60 C59 H59 125.8 . . ?
Fe1 C60 H60 126.3 . . ?
C56 C60 Fe1 69.1(3) . . ?
C56 C60 H60 125.8 . . ?
C59 C60 Fe1 70.4(3) . . ?
C59 C60 C56 108.5(4) . . ?
C59 C60 H60 125.8 . . ?
C62 C61 P3 120.4(3) . . ?
C66 C61 P3 121.7(3) . . ?
C66 C61 C62 117.9(4) . . ?
C61 C62 H62 119.8 . . ?
C63 C62 C61 120.5(4) . . ?
C63 C62 H62 119.8 . . ?
C62 C63 H63 119.5 . . ?
C64 C63 C62 121.1(5) . . ?
C64 C63 H63 119.5 . . ?
C63 C64 H64 120.5 . . ?
C63 C64 C65 119.0(5) . . ?
C65 C64 H64 120.5 . . ?
C64 C65 H65 119.8 . . ?
C64 C65 C66 120.4(5) . . ?
C66 C65 H65 119.8 . . ?
C61 C66 C65 121.1(4) . . ?
C61 C66 H66 119.5 . . ?
C65 C66 H66 119.5 . . ?
C72 C71 P3 118.3(4) . . ?
C76 C71 P3 121.9(4) . . ?
C76 C71 C72 119.7(5) . . ?
C71 C72 H72 120.2 . . ?
C73 C72 C71 119.5(6) . . ?
C73 C72 H72 120.2 . . ?
C72 C73 H73 119.6 . . ?
C74 C73 C72 120.7(6) . . ?
C74 C73 H73 119.6 . . ?
C73 C74 H74 119.8 . . ?
C73 C74 C75 120.4(6) . . ?
C75 C74 H74 119.8 . . ?
C74 C75 H75 120.0 . . ?
C74 C75 C76 120.0(6) . . ?
C76 C75 H75 120.0 . . ?
C71 C76 C75 119.6(5) . . ?
C71 C76 H76 120.2 . . ?
C75 C76 H76 120.2 . . ?
C82 C81 P4 121.2(4) . . ?
C86 C81 P4 119.9(4) . . ?
C86 C81 C82 118.9(4) . . ?
C81 C82 H82 120.0 . . ?
C83 C82 C81 120.0(5) . . ?
C83 C82 H82 120.0 . . ?
C82 C83 H83 119.8 . . ?
C84 C83 C82 120.4(5) . . ?
C84 C83 H83 119.8 . . ?
C83 C84 H84 119.9 . . ?
C85 C84 C83 120.1(5) . . ?
C85 C84 H84 119.9 . . ?
C84 C85 H85 120.1 . . ?
C84 C85 C86 119.8(5) . . ?
C86 C85 H85 120.1 . . ?
C81 C86 C85 120.7(5) . . ?
C81 C86 H86 119.7 . . ?
C85 C86 H86 119.7 . . ?
C92 C91 P4 119.7(3) . . ?
C92 C91 C96 118.9(4) . . ?
C96 C91 P4 121.3(4) . . ?
C91 C92 H92 119.7 . . ?
C93 C92 C91 120.6(5) . . ?
C93 C92 H92 119.7 . . ?
C92 C93 H93 120.0 . . ?
C92 C93 C94 119.9(5) . . ?
C94 C93 H93 120.0 . . ?
C93 C94 H94 119.9 . . ?
C95 C94 C93 120.1(4) . . ?
C95 C94 H94 119.9 . . ?
C94 C95 H95 120.0 . . ?
C94 C95 C96 120.1(5) . . ?
C96 C95 H95 120.0 . . ?
C91 C96 H96 119.8 . . ?
C95 C96 C91 120.4(5) . . ?
C95 C96 H96 119.8 . . ?
Fe2 C101 H101 126.4 . . ?
C102 C101 Fe2 68.8(3) . . ?
C102 C101 H101 125.9 . . ?
C105 C101 Fe2 70.5(3) . . ?
C105 C101 H101 125.9 . . ?
C105 C101 C102 108.3(4) . . ?
P4 C102 Fe2 125.4(3) . . ?
C101 C102 Fe2 70.0(3) . . ?
C101 C102 P4 126.7(4) . . ?
C101 C102 C103 106.7(4) . . ?
C103 C102 Fe2 69.8(3) . . ?
C103 C102 P4 126.6(4) . . ?
Fe2 C103 H103 126.8 . . ?
C102 C103 Fe2 68.5(3) . . ?
C102 C103 H103 125.9 . . ?
C104 C103 Fe2 70.4(3) . . ?
C104 C103 C102 108.3(5) . . ?
C104 C103 H103 125.9 . . ?
Fe2 C104 H104 126.5 . . ?
C103 C104 Fe2 69.2(3) . . ?
C103 C104 H104 125.9 . . ?
C103 C104 C105 108.2(5) . . ?
C105 C104 Fe2 69.9(3) . . ?
C105 C104 H104 125.9 . . ?
Fe2 C105 H105 127.1 . . ?
C101 C105 Fe2 69.0(3) . . ?
C101 C105 H105 125.7 . . ?
C104 C105 Fe2 69.8(3) . . ?
C104 C105 C101 108.6(5) . . ?
C104 C105 H105 125.7 . . ?
P3 C106 Fe2 122.6(3) . . ?
C107 C106 Fe2 70.9(3) . . ?
C107 C106 P3 125.6(4) . . ?
C107 C106 C110 107.2(4) . . ?
C110 C106 Fe2 70.0(3) . . ?
C110 C106 P3 127.2(4) . . ?
Fe2 C107 H107 127.2 . . ?
C106 C107 Fe2 68.1(3) . . ?
C106 C107 H107 126.0 . . ?
C106 C107 C108 107.9(5) . . ?
C108 C107 Fe2 70.1(3) . . ?
C108 C107 H107 126.0 . . ?
Fe2 C108 H108 127.3 . . ?
C107 C108 Fe2 69.2(3) . . ?
C107 C108 H108 126.0 . . ?
C109 C108 Fe2 69.1(3) . . ?
C109 C108 C107 108.0(5) . . ?
C109 C108 H108 126.0 . . ?
Fe2 C109 H109 125.7 . . ?
C108 C109 Fe2 70.6(3) . . ?
C108 C109 H109 125.8 . . ?
C110 C109 Fe2 69.6(3) . . ?
C110 C109 C108 108.5(5) . . ?
C110 C109 H109 125.8 . . ?
Fe2 C110 H110 127.2 . . ?
C106 C110 Fe2 68.3(3) . . ?
C106 C110 H110 125.9 . . ?
C109 C110 Fe2 70.1(3) . . ?
C109 C110 C106 108.3(5) . . ?
C109 C110 H110 125.9 . . ?
Cl11 C111 Cl12 112.7(4) . . ?
Cl11 C111 H11A 109.0 . . ?
Cl11 C111 H11B 109.0 . . ?
Cl12 C111 H11A 109.0 . . ?
Cl12 C111 H11B 109.0 . . ?
H11A C111 H11B 107.8 . . ?
Cl21 C121 H12A 109.1 . . ?
Cl21 C121 H12B 109.1 . . ?
Cl22 C121 Cl21 112.4(14) . . ?
Cl22 C121 H12A 109.1 . . ?
Cl22 C121 H12B 109.1 . . ?
H12A C121 H12B 107.8 . . ?
Cl32 C122 H12C 108.8 . . ?
Cl32 C122 H12D 108.8 . . ?
Cl31 C122 Cl32 113.9(19) . . ?
Cl31 C122 H12C 108.8 . . ?
Cl31 C122 H12D 108.8 . . ?
H12C C122 H12D 107.7 . . ?


_ins_header                      
;
TITL HB_1015_1_scale in P2(1)/c 
REM P2(1)/c (#14 in standard setting)
CELL 0.71073  13.174193  26.836214  18.296303  90.0000  90.7475  90.0000
ZERR    4.00   0.000297   0.000596   0.000328   0.0000   0.0019   0.0000
LATT  1
SYMM -x, y+1/2,-z+1/2 
SFAC C H P Cl Fe Rh
UNIT 276.00 224.00 16.00 8.00 8.00 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 1.169
_oxdiff_exptl_absorpt_empirical_full_min 0.894
####################################################################### 
# 
# 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_1049-1_scale
_database_code_depnum_ccdc_archive 'CCDC 1921282'
loop_
_audit_author_name
_audit_author_address
'Harrison Barnett'
;Australian National University
Australia
;
_audit_update_record             
;
2019-06-06 deposited with the CCDC.	2020-05-28 downloaded from the CCDC.
;
_audit_creation_date             2018-09-25
_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         '0.5(C69 H56 Cl4 Fe2 P4 Rh2)'
_chemical_formula_sum            'C34.50 H28 Cl2 Fe P2 Rh'
_chemical_formula_weight         734.17
_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'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh 0.0927 3.6045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_H-M_alt        'F d d d'
_space_group_name_Hall           '-F 2uv 2vw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'

_cell_length_a                   13.1949(4)
_cell_length_b                   31.0550(6)
_cell_length_c                   40.4621(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     16580.1(7)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    11052
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.5780
_cell_measurement_theta_min      4.8930
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.073
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49755
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       dark
_exptl_crystal_F_000             5920
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
4 14 15 0.1016
-4 -14 -15 0.1016
3 -15 14 0.0984
-3 15 -14 0.0984
8 -3 -2 0.0243
-8 3 2 0.0243
4 -3 -24 0.1066

_exptl_crystal_size_max          0.275
_exptl_crystal_size_mid          0.228
_exptl_crystal_size_min          0.049
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
4.0007 13.9961 14.9849 -0.1300 -0.6749 -0.7444
-4.0007 -13.9961 -14.9849 0.1300 0.6749 0.7444
2.9990 -15.0086 13.9916 0.1956 0.7275 -0.6279
-2.9990 15.0086 -13.9916 -0.1956 -0.7275 0.6279
7.9930 -3.0032 -2.0151 0.8230 -0.0754 -0.4624
-7.9930 3.0032 2.0151 -0.8230 0.0754 0.4624
3.9922 -2.9944 -23.9998 0.9050 -0.1128 0.4927

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_unetI/netI     0.0188
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            22852
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.761
_diffrn_reflns_theta_min         3.800
_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 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -30.00  35.00   1.00    6.00    --   37.06 -57.00 -30.00   65
  2  ω     24.00  90.00   1.00    6.00    --   37.06-125.00 -30.00   66
  3  ω     40.00  76.00   1.00    6.00    --   37.06 -99.00  90.00   36
  4  ω    -29.00  40.00   1.00    6.00    --   37.06 -57.00 120.00   69
  5  ω     21.00  74.00   1.00    6.00    --   37.06  46.00-122.00   53
  6  ω     16.00 108.00   1.00    6.00    --   37.06  19.00 -60.00   92
  7  ω      3.00  31.00   1.00    6.00    --   37.06 -99.00  90.00   28
  8  ω    -30.00  58.00   1.00    6.00    --   37.06 -77.00  30.00   88
  9  ω    123.00 177.00   1.00   20.00    --  111.00  30.00-120.00   54
 10  ω     56.00 108.00   1.00   20.00    --  111.00 -95.00  30.00   52
 11  ω     41.00 110.00   1.00   20.00    --  111.00-111.00   0.00   69
 12  ω     69.00 145.00   1.00   20.00    --  111.00 178.00  30.00   76
 13  ω     86.00 177.00   1.00   20.00    --  111.00  77.00 120.00   91
 14  ω     51.00 129.00   1.00   20.00    --  111.00 -61.00  60.00   78
 15  ω     65.00 107.00   1.00   20.00    --  111.00 -95.00-180.00   42
 16  ω     43.00 126.00   1.00   20.00    --  111.00 -45.00 150.00   83
 17  ω     81.00 109.00   1.00   20.00    --  111.00-111.00 150.00   28
 18  ω     43.00 114.00   1.00   20.00    --  111.00 -45.00 -30.00   71
 19  ω     98.00 178.00   1.00   20.00    --  111.00   0.00-150.00   80
 20  ω     42.00  68.00   1.00   20.00    --  111.00   0.00-150.00   26
;
_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      0.0926189000
_diffrn_orient_matrix_UB_12      -0.0137215000
_diffrn_orient_matrix_UB_13      -0.0205890000
_diffrn_orient_matrix_UB_21      -0.0257383000
_diffrn_orient_matrix_UB_22      -0.0476787000
_diffrn_orient_matrix_UB_23      0.0063665000
_diffrn_orient_matrix_UB_31      -0.0660267000
_diffrn_orient_matrix_UB_32      -0.0006580000
_diffrn_orient_matrix_UB_33      -0.0314312000
_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                3806
_reflns_number_total             4177
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.391
_refine_diff_density_min         -0.740
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         4177
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0463
_refine_ls_restrained_S_all      1.084
_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)+(0.0911P)²+49.5835P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1360
_refine_ls_wR_factor_ref         0.1390
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C006(H006), C009(H009), C00A(H00A), C00B(H00B), C00C(H00C), C00D(H00D),
 C00E(H00E), C00F(H00F), C00G(H00G), C00H(H00H), C00J(H00J), C00K(H00K),
 C00L(H00L), C00M(H00M)
;
_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
Rh01 Rh 0.375000 0.31721(2) 0.375000 0.03516(14) Uani 1 2 d S T P . .
Fe02 Fe 0.375000 0.375000 0.26172(2) 0.0369(2) Uani 1 2 d S T P . .
Cl03 Cl 0.21370(6) 0.29098(2) 0.35458(2) 0.0395(2) Uani 1 1 d . . . . .
P04 P 0.44033(7) 0.29977(2) 0.32239(2) 0.0353(2) Uani 1 1 d . . . . .
C005 C 0.3750(3) 0.31711(9) 0.28539(8) 0.0381(8) Uani 1 1 d . . . . .
C006 C 0.2751(3) 0.33318(10) 0.28334(8) 0.0404(7) Uani 1 1 d . . . . .
H006 H 0.232693 0.339028 0.301135 0.049 Uiso 1 1 calc R . . . .
C007 C 0.4296(3) 0.24096(9) 0.31977(7) 0.0392(7) Uani 1 1 d . . . . .
C008 C 0.5729(3) 0.31181(9) 0.31500(7) 0.0401(7) Uani 1 1 d . . . . .
C009 C 0.2504(3) 0.33890(11) 0.24935(8) 0.0464(8) Uani 1 1 d . . . . .
H009 H 0.189007 0.349168 0.241228 0.056 Uiso 1 1 calc R . . . .
C00A C 0.6181(3) 0.34700(11) 0.33001(9) 0.0460(8) Uani 1 1 d . . . . .
H00A H 0.580995 0.363711 0.344753 0.055 Uiso 1 1 calc R . . . .
C00B C 0.4140(3) 0.31288(9) 0.25186(8) 0.0416(7) Uani 1 1 d . . . . .
H00B H 0.478011 0.303278 0.245722 0.050 Uiso 1 1 calc R . . . .
C00C C 0.6300(3) 0.28626(12) 0.29357(9) 0.0466(8) Uani 1 1 d . . . . .
H00C H 0.600384 0.262385 0.283624 0.056 Uiso 1 1 calc R . . . .
C00D C 0.4962(4) 0.21489(11) 0.33781(9) 0.0506(9) Uani 1 1 d . . . . .
H00D H 0.549750 0.227105 0.349439 0.061 Uiso 1 1 calc R . . . .
C00E C 0.3521(3) 0.22225(11) 0.30217(9) 0.0477(8) Uani 1 1 d . . . . .
H00E H 0.308204 0.239330 0.289874 0.057 Uiso 1 1 calc R . . . .
C00F C 0.3340(3) 0.32646(10) 0.23017(8) 0.0476(8) Uani 1 1 d . . . . .
H00F H 0.337136 0.326929 0.207211 0.057 Uiso 1 1 calc R . . . .
C00G C 0.3393(4) 0.17780(12) 0.30274(10) 0.0548(9) Uani 1 1 d . . . . .
H00G H 0.286822 0.165463 0.290691 0.066 Uiso 1 1 calc R . . . .
C00H C 0.7179(4) 0.35755(14) 0.32332(11) 0.0600(10) Uani 1 1 d . . . . .
H00H H 0.747272 0.381536 0.333223 0.072 Uiso 1 1 calc R . . . .
C00I C 0.375000 0.375000 0.375000 0.0425(15) Uani 1 4 d S T P . .
C00J C 0.4017(4) 0.15224(11) 0.32046(10) 0.0563(10) Uani 1 1 d . . . . .
H00J H 0.391635 0.122608 0.320875 0.068 Uiso 1 1 calc R . . . .
C00K C 0.7741(4) 0.33227(16) 0.30180(12) 0.0679(12) Uani 1 1 d . . . . .
H00K H 0.841158 0.339349 0.297195 0.082 Uiso 1 1 calc R . . . .
C00L C 0.4815(4) 0.17067(12) 0.33817(10) 0.0577(10) Uani 1 1 d . . . . .
H00L H 0.525112 0.153189 0.350269 0.069 Uiso 1 1 calc R . . . .
C00M C 0.7299(3) 0.29603(14) 0.28700(11) 0.0604(10) Uani 1 1 d . . . . .
H00M H 0.767639 0.278710 0.272861 0.072 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
Rh01 Cl03 2.4241(8) . ?
Rh01 Cl03 2.4241(8) 3 ?
Rh01 P04 2.3596(7) . ?
Rh01 P04 2.3597(7) 3 ?
Rh01 C00I 1.7945(3) . ?
Fe02 C005 2.037(3) 2 ?
Fe02 C005 2.037(3) . ?
Fe02 C006 2.047(3) . ?
Fe02 C006 2.047(3) 2 ?
Fe02 C009 2.052(4) 2 ?
Fe02 C009 2.052(4) . ?
Fe02 C00B 2.036(3) . ?
Fe02 C00B 2.036(3) 2 ?
Fe02 C00F 2.048(3) . ?
Fe02 C00F 2.048(3) 2 ?
P04 C005 1.809(3) . ?
P04 C007 1.835(3) . ?
P04 C008 1.813(4) . ?
C005 C006 1.412(5) . ?
C005 C00B 1.457(4) . ?
C006 H006 0.9300 . ?
C006 C009 1.424(5) . ?
C007 C00D 1.400(5) . ?
C007 C00E 1.375(5) . ?
C008 C00A 1.385(5) . ?
C008 C00C 1.397(5) . ?
C009 H009 0.9300 . ?
C009 C00F 1.404(6) . ?
C00A H00A 0.9300 . ?
C00A C00H 1.384(6) . ?
C00B H00B 0.9300 . ?
C00B C00F 1.436(5) . ?
C00C H00C 0.9300 . ?
C00C C00M 1.378(6) . ?
C00D H00D 0.9300 . ?
C00D C00L 1.387(5) . ?
C00E H00E 0.9300 . ?
C00E C00G 1.391(5) . ?
C00F H00F 0.9300 . ?
C00G H00G 0.9300 . ?
C00G C00J 1.350(6) . ?
C00H H00H 0.9300 . ?
C00H C00K 1.387(7) . ?
C00J H00J 0.9300 . ?
C00J C00L 1.396(7) . ?
C00K H00K 0.9300 . ?
C00K C00M 1.402(6) . ?
C00L H00L 0.9300 . ?
C00M H00M 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
Cl03 Rh01 Cl03 140.73(4) 3 . ?
P04 Rh01 Cl03 84.81(3) . 3 ?
P04 Rh01 Cl03 86.33(3) . . ?
P04 Rh01 Cl03 84.82(3) 3 . ?
P04 Rh01 Cl03 86.33(3) 3 3 ?
P04 Rh01 P04 153.45(4) . 3 ?
C00I Rh01 Cl03 109.636(18) . . ?
C00I Rh01 Cl03 109.638(18) . 3 ?
C00I Rh01 P04 103.274(18) . . ?
C00I Rh01 P04 103.276(18) . 3 ?
C005 Fe02 C005 123.90(18) . 2 ?
C005 Fe02 C006 111.04(13) 2 . ?
C005 Fe02 C006 40.45(14) . . ?
C005 Fe02 C006 111.04(13) . 2 ?
C005 Fe02 C006 40.45(14) 2 2 ?
C005 Fe02 C009 126.63(15) . 2 ?
C005 Fe02 C009 68.44(14) . . ?
C005 Fe02 C009 126.63(15) 2 . ?
C005 Fe02 C009 68.44(14) 2 2 ?
C005 Fe02 C00F 69.12(13) 2 2 ?
C005 Fe02 C00F 69.11(13) . . ?
C005 Fe02 C00F 160.51(15) . 2 ?
C005 Fe02 C00F 160.51(15) 2 . ?
C006 Fe02 C006 129.40(18) 2 . ?
C006 Fe02 C009 165.21(15) 2 . ?
C006 Fe02 C009 40.67(13) . . ?
C006 Fe02 C009 165.21(15) . 2 ?
C006 Fe02 C009 40.67(13) 2 2 ?
C006 Fe02 C00F 154.62(16) 2 . ?
C006 Fe02 C00F 154.62(16) . 2 ?
C006 Fe02 C00F 68.24(14) . . ?
C006 Fe02 C00F 68.24(14) 2 2 ?
C009 Fe02 C009 151.8(2) . 2 ?
C00B Fe02 C005 41.91(12) 2 2 ?
C00B Fe02 C005 41.91(12) . . ?
C00B Fe02 C005 158.18(14) 2 . ?
C00B Fe02 C005 158.18(14) . 2 ?
C00B Fe02 C006 69.21(14) . . ?
C00B Fe02 C006 69.21(14) 2 2 ?
C00B Fe02 C006 121.49(15) 2 . ?
C00B Fe02 C006 121.49(15) . 2 ?
C00B Fe02 C009 68.72(16) 2 2 ?
C00B Fe02 C009 68.72(16) . . ?
C00B Fe02 C009 105.52(15) . 2 ?
C00B Fe02 C009 105.51(15) 2 . ?
C00B Fe02 C00B 157.42(18) 2 . ?
C00B Fe02 C00F 120.58(14) 2 . ?
C00B Fe02 C00F 41.16(15) . . ?
C00B Fe02 C00F 41.16(15) 2 2 ?
C00B Fe02 C00F 120.58(14) . 2 ?
C00F Fe02 C009 40.04(16) 2 2 ?
C00F Fe02 C009 117.50(15) 2 . ?
C00F Fe02 C009 40.04(16) . . ?
C00F Fe02 C009 117.50(15) . 2 ?
C00F Fe02 C00F 102.89(19) 2 . ?
C005 P04 Rh01 120.27(12) . . ?
C005 P04 C007 102.22(14) . . ?
C005 P04 C008 105.16(15) . . ?
C007 P04 Rh01 104.64(10) . . ?
C008 P04 Rh01 116.99(10) . . ?
C008 P04 C007 105.66(15) . . ?
P04 C005 Fe02 130.67(17) . . ?
C006 C005 Fe02 70.14(17) . . ?
C006 C005 P04 126.8(3) . . ?
C006 C005 C00B 107.8(3) . . ?
C00B C005 Fe02 69.00(17) . . ?
C00B C005 P04 125.1(3) . . ?
Fe02 C006 H006 126.5 . . ?
C005 C006 Fe02 69.41(19) . . ?
C005 C006 H006 125.8 . . ?
C005 C006 C009 108.4(3) . . ?
C009 C006 Fe02 69.9(2) . . ?
C009 C006 H006 125.8 . . ?
C00D C007 P04 119.8(3) . . ?
C00E C007 P04 120.5(3) . . ?
C00E C007 C00D 119.5(3) . . ?
C00A C008 P04 120.4(3) . . ?
C00A C008 C00C 119.2(4) . . ?
C00C C008 P04 120.4(3) . . ?
Fe02 C009 H009 126.6 . . ?
C006 C009 Fe02 69.5(2) . . ?
C006 C009 H009 125.7 . . ?
C00F C009 Fe02 69.8(2) . . ?
C00F C009 C006 108.6(3) . . ?
C00F C009 H009 125.7 . . ?
C008 C00A H00A 119.6 . . ?
C00H C00A C008 120.7(4) . . ?
C00H C00A H00A 119.6 . . ?
Fe02 C00B H00B 125.8 . . ?
C005 C00B Fe02 69.09(17) . . ?
C005 C00B H00B 126.8 . . ?
C00F C00B Fe02 69.87(18) . . ?
C00F C00B C005 106.5(3) . . ?
C00F C00B H00B 126.8 . . ?
C008 C00C H00C 119.6 . . ?
C00M C00C C008 120.7(3) . . ?
C00M C00C H00C 119.6 . . ?
C007 C00D H00D 120.3 . . ?
C00L C00D C007 119.4(4) . . ?
C00L C00D H00D 120.3 . . ?
C007 C00E H00E 120.0 . . ?
C007 C00E C00G 120.1(4) . . ?
C00G C00E H00E 120.0 . . ?
Fe02 C00F H00F 126.8 . . ?
C009 C00F Fe02 70.15(19) . . ?
C009 C00F C00B 108.7(3) . . ?
C009 C00F H00F 125.6 . . ?
C00B C00F Fe02 68.97(18) . . ?
C00B C00F H00F 125.6 . . ?
C00E C00G H00G 119.4 . . ?
C00J C00G C00E 121.2(4) . . ?
C00J C00G H00G 119.4 . . ?
C00A C00H H00H 120.1 . . ?
C00A C00H C00K 119.8(4) . . ?
C00K C00H H00H 120.1 . . ?
Rh01 C00I Rh01 180.0 2 . ?
C00G C00J H00J 120.3 . . ?
C00G C00J C00L 119.4(3) . . ?
C00L C00J H00J 120.3 . . ?
C00H C00K H00K 120.0 . . ?
C00H C00K C00M 120.0(4) . . ?
C00M C00K H00K 120.0 . . ?
C00D C00L C00J 120.4(4) . . ?
C00D C00L H00L 119.8 . . ?
C00J C00L H00L 119.8 . . ?
C00C C00M C00K 119.5(4) . . ?
C00C C00M H00M 120.2 . . ?
C00K C00M H00M 120.2 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.188 -0.452 -0.598 6294.1 1813.8 ?


_ins_header                      
;
TITL HB_1049-1_scale in Fddd 
REM Fddd (#70 in standard setting)
CELL 1.54184  13.194881  31.055039  40.462129  90.0000  90.0000  90.0000
ZERR   15.00   0.000411   0.000566   0.000690   0.0000   0.0000   0.0000
LATT  4
SYMM -x+3/4,-y+3/4, z 
SYMM -x+3/4, y,-z+3/4 
SYMM  x,-y+3/4,-z+3/4 
SFAC C H P Cl Fe Rh
UNIT 750.00 600.00 60.00 60.00 30.00 30.00
TREF
HKLF 4
END
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.203
_oxdiff_exptl_absorpt_empirical_full_min 0.565


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
