# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_Turro_HM_4_126
_database_code_depnum_ccdc_archive 'CCDC 2036141'
loop_
_audit_author_name
_audit_author_address
'Curtis E. Moore'
;Ohio State University
United States of America
;
_audit_update_record             
;
2020-10-08 deposited with the CCDC.	2021-01-11 downloaded from the CCDC.
;
_audit_creation_date             2019-07-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H46 N8 O2 Rh2, 2(B F4)'
_chemical_formula_sum            'C52 H46 B2 F8 N8 O2 Rh2'
_chemical_formula_weight         1194.41
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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 0.0060 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.9710(7)
_cell_length_b                   34.5822(18)
_cell_length_c                   12.0112(6)
_cell_angle_alpha                90
_cell_angle_beta                 97.196(2)
_cell_angle_gamma                90
_cell_volume                     4933.3(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9786
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.320
_cell_measurement_theta_min      2.826
_shelx_estimated_absorpt_T_max   0.957
_shelx_estimated_absorpt_T_min   0.887
_exptl_absorpt_coefficient_mu    0.750
_exptl_absorpt_correction_T_max  0.0932
_exptl_absorpt_correction_T_min  0.0667
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0774 before and 0.0672 after correction. The Ratio of minimum to maximum transmission is 0.7157. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'Dark Red'
_exptl_crystal_colour_modifier   Dark
_exptl_crystal_colour_primary    Red
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             2408
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.164
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.059
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            50853
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.378
_diffrn_reflns_theta_min         2.826
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker Photon II area detector'
_diffrn_detector_area_resol_mean 10.5
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Curved-Graphite, Bruker TRIUMPH'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_source_type              fine-focus
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8288
_reflns_number_total             10076
_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       'SAINT v8.38A (Bruker, 2017)'
_computing_data_collection       'APEX3 v2017.3-0 (Bruker, 2017)'
_computing_data_reduction        'SAINT v8.38A (Bruker, 2017)'
_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         0.588
_refine_diff_density_min         -1.110
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     708
_refine_ls_number_reflns         10076
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0421
_refine_ls_restrained_S_all      1.080
_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)+(0.0205P)²+8.8835P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0756
_refine_ls_wR_factor_ref         0.0801
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 B2, F5, F6, F7, F8, F5B, F6B, F7B, F8B
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
3. Others
 Sof(F5B)=Sof(F6B)=Sof(F7B)=Sof(F8B)=1-FVAR(1)
 Sof(F5)=Sof(F6)=Sof(F7)=Sof(F8)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C14(H14), C15(H15), C17(H17), C18(H18), C22(H22), C23(H23), C24(H24), C25(H25),
  C26(H26), C27(H27), C28(H28), C29(H29), C34(H34), C35(H35), C36(H36),
 C37(H37), C38(H38), C40(H40), C41(H41), C43(H43), C44(H44), C48(H48), C49(H49),
  C50(H50), C51(H51), C52(H52)
4.b Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C45(H45A,H45B,H45C), C47(H47A,H47B,
 H47C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.60735(2) 0.36404(2) 0.90211(2) 0.01562(7) Uani 1 1 d . . . . .
Rh2 Rh 0.48400(2) 0.37560(2) 0.71321(2) 0.01567(7) Uani 1 1 d . . . . .
O1 O 0.49425(19) 0.39775(6) 0.96850(18) 0.0188(5) Uani 1 1 d . . . . .
O2 O 0.60650(19) 0.41211(7) 0.67725(18) 0.0212(5) Uani 1 1 d . . . . .
N1 N 0.5326(2) 0.31376(8) 0.9422(2) 0.0168(6) Uani 1 1 d . . . . .
N2 N 0.7172(2) 0.32598(8) 0.8469(2) 0.0186(6) Uani 1 1 d . . . . .
N3 N 0.6907(2) 0.41295(8) 0.8575(2) 0.0178(6) Uani 1 1 d . . . . .
N4 N 0.6986(2) 0.36200(8) 1.0759(2) 0.0209(6) Uani 1 1 d . . . . .
N5 N 0.5424(2) 0.32942(8) 0.6340(2) 0.0185(6) Uani 1 1 d . . . . .
N6 N 0.3646(2) 0.33701(8) 0.7420(2) 0.0175(6) Uani 1 1 d . . . . .
N7 N 0.4170(2) 0.41961(8) 0.7982(2) 0.0186(6) Uani 1 1 d . . . . .
N8 N 0.3945(2) 0.39197(8) 0.5428(2) 0.0207(6) Uani 1 1 d . . . . .
C1 C 0.4420(3) 0.30887(10) 0.9946(3) 0.0195(7) Uani 1 1 d . . . . .
H1 H 0.400869 0.330947 1.013016 0.023 Uiso 1 1 calc R . . . .
C2 C 0.4057(3) 0.27226(10) 1.0232(3) 0.0243(8) Uani 1 1 d . . . . .
H2 H 0.340463 0.269757 1.060190 0.029 Uiso 1 1 calc R . . . .
C3 C 0.4638(3) 0.23987(10) 0.9981(3) 0.0264(8) Uani 1 1 d . . . . .
H3 H 0.439140 0.214923 1.017472 0.032 Uiso 1 1 calc R . . . .
C4 C 0.5604(3) 0.24408(10) 0.9434(3) 0.0234(8) Uani 1 1 d . . . . .
C5 C 0.5920(3) 0.28165(9) 0.9173(3) 0.0189(7) Uani 1 1 d . . . . .
C6 C 0.6905(3) 0.28815(9) 0.8656(3) 0.0193(7) Uani 1 1 d . . . . .
C7 C 0.7560(3) 0.25691(10) 0.8391(3) 0.0228(7) Uani 1 1 d . . . . .
C8 C 0.8553(3) 0.26570(10) 0.7914(3) 0.0239(8) Uani 1 1 d . . . . .
H8 H 0.903122 0.245499 0.772191 0.029 Uiso 1 1 calc R . . . .
C9 C 0.8817(3) 0.30320(10) 0.7732(3) 0.0232(8) Uani 1 1 d . . . . .
H9 H 0.948312 0.309285 0.741340 0.028 Uiso 1 1 calc R . . . .
C10 C 0.8108(3) 0.33286(10) 0.8014(3) 0.0197(7) Uani 1 1 d . . . . .
H10 H 0.830350 0.358878 0.787407 0.024 Uiso 1 1 calc R . . . .
C11 C 0.6277(3) 0.21239(10) 0.9129(3) 0.0290(9) Uani 1 1 d . . . . .
H11 H 0.606403 0.186670 0.928295 0.035 Uiso 1 1 calc R . . . .
C12 C 0.7210(3) 0.21858(10) 0.8625(3) 0.0291(8) Uani 1 1 d . . . . .
H12 H 0.763936 0.197138 0.842459 0.035 Uiso 1 1 calc R . . . .
C13 C 0.7732(3) 0.43075(9) 0.9386(3) 0.0189(7) Uani 1 1 d . . . . .
C14 C 0.8868(3) 0.42823(10) 0.9279(3) 0.0231(8) Uani 1 1 d . . . . .
H14 H 0.910571 0.416263 0.863671 0.028 Uiso 1 1 calc R . . . .
C15 C 0.9660(3) 0.44313(10) 1.0110(3) 0.0263(8) Uani 1 1 d . . . . .
H15 H 1.043732 0.441224 1.002879 0.032 Uiso 1 1 calc R . . . .
C16 C 0.9339(3) 0.46070(10) 1.1052(3) 0.0268(8) Uani 1 1 d . . . . .
C17 C 0.8197(3) 0.46384(10) 1.1140(3) 0.0249(8) Uani 1 1 d . . . . .
H17 H 0.796154 0.476478 1.177327 0.030 Uiso 1 1 calc R . . . .
C18 C 0.7395(3) 0.44891(9) 1.0323(3) 0.0213(7) Uani 1 1 d . . . . .
H18 H 0.661783 0.451030 1.040204 0.026 Uiso 1 1 calc R . . . .
C19 C 1.0215(3) 0.47531(12) 1.1975(3) 0.0376(10) Uani 1 1 d . . . . .
H19A H 1.025041 0.457904 1.262280 0.056 Uiso 1 1 calc GR . . . .
H19B H 1.000966 0.501343 1.219988 0.056 Uiso 1 1 calc GR . . . .
H19C H 1.095221 0.476132 1.170134 0.056 Uiso 1 1 calc GR . . . .
C20 C 0.6747(3) 0.42757(10) 0.7562(3) 0.0207(7) Uani 1 1 d . . . . .
C21 C 0.7323(3) 0.46374(11) 0.7242(3) 0.0303(9) Uani 1 1 d . . . . .
H21A H 0.809782 0.457677 0.712053 0.045 Uiso 1 1 calc GR . . . .
H21B H 0.733062 0.482811 0.784696 0.045 Uiso 1 1 calc GR . . . .
H21C H 0.691549 0.474355 0.655118 0.045 Uiso 1 1 calc GR . . . .
C22 C 0.8088(3) 0.36229(9) 1.1039(3) 0.0239(8) Uani 1 1 d . . . . .
H22 H 0.854567 0.360420 1.044969 0.029 Uiso 1 1 calc R . . . .
C23 C 0.8626(3) 0.36510(10) 1.2122(3) 0.0313(9) Uani 1 1 d . . . . .
H23 H 0.942450 0.365286 1.226634 0.038 Uiso 1 1 calc R . . . .
C24 C 0.7985(4) 0.36758(12) 1.2973(3) 0.0399(10) Uani 1 1 d . . . . .
H24 H 0.832959 0.369804 1.372655 0.048 Uiso 1 1 calc R . . . .
C25 C 0.6815(4) 0.36684(12) 1.2730(3) 0.0377(10) Uani 1 1 d . . . . .
H25 H 0.634869 0.367969 1.331408 0.045 Uiso 1 1 calc R . . . .
C26 C 0.6349(3) 0.36441(11) 1.1613(3) 0.0290(8) Uani 1 1 d . . . . .
H26 H 0.555226 0.364430 1.144121 0.035 Uiso 1 1 calc R . . . .
C27 C 0.6312(3) 0.32714(10) 0.5779(3) 0.0217(7) Uani 1 1 d . . . . .
H27 H 0.677677 0.349260 0.574189 0.026 Uiso 1 1 calc R . . . .
C28 C 0.6581(3) 0.29331(10) 0.5245(3) 0.0255(8) Uani 1 1 d . . . . .
H28 H 0.721560 0.292811 0.484262 0.031 Uiso 1 1 calc R . . . .
C29 C 0.5937(3) 0.26067(10) 0.5293(3) 0.0259(8) Uani 1 1 d . . . . .
H29 H 0.613116 0.237411 0.494266 0.031 Uiso 1 1 calc R . . . .
C30 C 0.4987(3) 0.26223(9) 0.5870(3) 0.0217(7) Uani 1 1 d . . . . .
C31 C 0.4756(3) 0.29747(9) 0.6374(3) 0.0178(7) Uani 1 1 d . . . . .
C32 C 0.3800(3) 0.30141(9) 0.6952(3) 0.0178(7) Uani 1 1 d . . . . .
C33 C 0.3064(3) 0.27038(9) 0.7027(3) 0.0211(7) Uani 1 1 d . . . . .
C34 C 0.2134(3) 0.27640(10) 0.7611(3) 0.0229(8) Uani 1 1 d . . . . .
H34 H 0.161259 0.256113 0.768165 0.028 Uiso 1 1 calc R . . . .
C35 C 0.1989(3) 0.31179(10) 0.8075(3) 0.0220(7) Uani 1 1 d . . . . .
H35 H 0.136311 0.316176 0.847363 0.026 Uiso 1 1 calc R . . . .
C36 C 0.2756(3) 0.34157(9) 0.7967(3) 0.0191(7) Uani 1 1 d . . . . .
H36 H 0.263692 0.365964 0.829639 0.023 Uiso 1 1 calc R . . . .
C37 C 0.4236(3) 0.23048(10) 0.5976(3) 0.0274(8) Uani 1 1 d . . . . .
H37 H 0.438656 0.206162 0.565796 0.033 Uiso 1 1 calc R . . . .
C38 C 0.3322(3) 0.23441(10) 0.6519(3) 0.0277(8) Uani 1 1 d . . . . .
H38 H 0.283641 0.212892 0.656491 0.033 Uiso 1 1 calc R . . . .
C39 C 0.3496(3) 0.44823(10) 0.7337(3) 0.0214(7) Uani 1 1 d . . . . .
C40 C 0.2358(3) 0.44273(10) 0.7034(3) 0.0299(9) Uani 1 1 d . . . . .
H40 H 0.200280 0.420407 0.728823 0.036 Uiso 1 1 calc R . . . .
C41 C 0.1726(4) 0.46935(11) 0.6363(3) 0.0350(10) Uani 1 1 d . . . . .
H41 H 0.094543 0.464736 0.615348 0.042 Uiso 1 1 calc R . . . .
C42 C 0.2204(4) 0.50233(12) 0.5993(3) 0.0369(10) Uani 1 1 d . . . . .
C43 C 0.3352(4) 0.50764(13) 0.6294(4) 0.0480(12) Uani 1 1 d . . . . .
H43 H 0.370385 0.530120 0.604496 0.058 Uiso 1 1 calc R . . . .
C44 C 0.4000(4) 0.48060(11) 0.6953(4) 0.0387(10) Uani 1 1 d . . . . .
H44 H 0.478674 0.484524 0.713788 0.046 Uiso 1 1 calc R . . . .
C45 C 0.1502(4) 0.53259(15) 0.5321(4) 0.0602(15) Uani 1 1 d . . . . .
H45A H 0.107643 0.520462 0.466226 0.090 Uiso 1 1 calc GR . . . .
H45B H 0.199607 0.552640 0.507702 0.090 Uiso 1 1 calc GR . . . .
H45C H 0.097737 0.544279 0.578804 0.090 Uiso 1 1 calc GR . . . .
C46 C 0.4309(3) 0.42178(9) 0.9081(3) 0.0187(7) Uani 1 1 d . . . . .
C47 C 0.3749(3) 0.45182(10) 0.9722(3) 0.0249(8) Uani 1 1 d . . . . .
H47A H 0.350957 0.440087 1.039611 0.037 Uiso 1 1 calc GR . . . .
H47B H 0.309130 0.462194 0.924890 0.037 Uiso 1 1 calc GR . . . .
H47C H 0.428208 0.472809 0.994109 0.037 Uiso 1 1 calc GR . . . .
C48 C 0.2869(3) 0.38400(10) 0.5068(3) 0.0254(8) Uani 1 1 d . . . . .
H48 H 0.242123 0.372388 0.557578 0.031 Uiso 1 1 calc R . . . .
C49 C 0.2377(3) 0.39199(11) 0.3981(3) 0.0304(9) Uani 1 1 d . . . . .
H49 H 0.160973 0.385763 0.375243 0.036 Uiso 1 1 calc R . . . .
C50 C 0.3019(4) 0.40906(13) 0.3240(3) 0.0395(10) Uani 1 1 d . . . . .
H50 H 0.269829 0.415098 0.249659 0.047 Uiso 1 1 calc R . . . .
C51 C 0.4134(4) 0.41723(15) 0.3597(3) 0.0492(12) Uani 1 1 d . . . . .
H51 H 0.459999 0.428466 0.309993 0.059 Uiso 1 1 calc R . . . .
C52 C 0.4559(4) 0.40872(13) 0.4693(3) 0.0413(11) Uani 1 1 d . . . . .
H52 H 0.532269 0.414998 0.494102 0.050 Uiso 1 1 calc R . . . .
B2 B -0.0242(4) 0.37402(12) 0.5867(3) 0.0247(8) Uani 1 1 d . U . . .
F5 F 0.0603(4) 0.34746(14) 0.6219(5) 0.0422(11) Uani 0.889(17) 1 d . U P A 1
F6 F -0.0386(5) 0.39994(14) 0.6683(5) 0.0520(15) Uani 0.889(17) 1 d . U P A 1
F7 F -0.1246(3) 0.35307(16) 0.5590(4) 0.0349(10) Uani 0.889(17) 1 d . U P A 1
F8 F 0.0028(4) 0.39258(16) 0.4909(4) 0.0334(10) Uani 0.889(17) 1 d . U P A 1
F5B F 0.031(4) 0.3438(11) 0.587(4) 0.044(7) Uani 0.111(17) 1 d . U P A 2
F6B F -0.001(3) 0.3866(11) 0.708(3) 0.035(7) Uani 0.111(17) 1 d . U P A 2
F7B F -0.135(3) 0.3681(16) 0.571(4) 0.042(8) Uani 0.111(17) 1 d . U P A 2
F8B F 0.020(4) 0.4027(12) 0.524(4) 0.037(7) Uani 0.111(17) 1 d . U P A 2
F1 F 0.1163(2) 0.37057(7) 0.16610(19) 0.0450(6) Uani 1 1 d . . . . .
F2 F 0.2156(2) 0.32075(7) 0.1045(2) 0.0503(7) Uani 1 1 d . . . . .
F3 F 0.2153(2) 0.37882(7) 0.0192(2) 0.0466(6) Uani 1 1 d . . . . .
F4 F 0.05700(18) 0.34195(6) -0.00064(17) 0.0336(5) Uani 1 1 d . . . . .
B1 B 0.1510(4) 0.35330(13) 0.0728(4) 0.0291(10) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 Rh2 2.5785(4) . ?
Rh1 O1 2.024(2) . ?
Rh1 N1 2.041(3) . ?
Rh1 N2 2.029(3) . ?
Rh1 N3 2.068(3) . ?
Rh1 N4 2.233(3) . ?
Rh2 O2 2.022(2) . ?
Rh2 N5 2.027(3) . ?
Rh2 N6 2.017(3) . ?
Rh2 N7 2.051(3) . ?
Rh2 N8 2.261(3) . ?
O1 C46 1.287(4) . ?
O2 C20 1.288(4) . ?
N1 C1 1.330(4) . ?
N1 C5 1.372(4) . ?
N2 C6 1.372(4) . ?
N2 C10 1.329(4) . ?
N3 C13 1.436(4) . ?
N3 C20 1.309(4) . ?
N4 C22 1.319(4) . ?
N4 C26 1.356(5) . ?
N5 C27 1.331(4) . ?
N5 C31 1.368(4) . ?
N6 C32 1.375(4) . ?
N6 C36 1.330(4) . ?
N7 C39 1.441(4) . ?
N7 C46 1.311(4) . ?
N8 C48 1.334(4) . ?
N8 C52 1.348(5) . ?
C1 C2 1.395(5) . ?
C2 C3 1.371(5) . ?
C3 C4 1.408(5) . ?
C4 C5 1.400(5) . ?
C4 C11 1.435(5) . ?
C5 C6 1.418(5) . ?
C6 C7 1.395(5) . ?
C7 C8 1.415(5) . ?
C7 C12 1.429(5) . ?
C8 C9 1.359(5) . ?
C9 C10 1.399(5) . ?
C11 C12 1.352(5) . ?
C13 C14 1.385(5) . ?
C13 C18 1.393(5) . ?
C14 C15 1.386(5) . ?
C15 C16 1.380(5) . ?
C16 C17 1.389(5) . ?
C16 C19 1.515(5) . ?
C17 C18 1.383(5) . ?
C20 C21 1.501(5) . ?
C22 C23 1.381(5) . ?
C23 C24 1.355(6) . ?
C24 C25 1.395(6) . ?
C25 C26 1.390(5) . ?
C27 C28 1.391(5) . ?
C28 C29 1.372(5) . ?
C29 C30 1.406(5) . ?
C30 C31 1.404(4) . ?
C30 C37 1.435(5) . ?
C31 C32 1.417(5) . ?
C32 C33 1.398(5) . ?
C33 C34 1.403(5) . ?
C33 C38 1.436(5) . ?
C34 C35 1.365(5) . ?
C35 C36 1.396(5) . ?
C37 C38 1.349(5) . ?
C39 C40 1.379(5) . ?
C39 C44 1.377(5) . ?
C40 C41 1.384(5) . ?
C41 C42 1.375(6) . ?
C42 C43 1.388(6) . ?
C42 C45 1.511(5) . ?
C43 C44 1.396(6) . ?
C46 C47 1.500(4) . ?
C48 C49 1.391(5) . ?
C49 C50 1.379(5) . ?
C50 C51 1.379(6) . ?
C51 C52 1.382(5) . ?
B2 F5 1.393(6) . ?
B2 F6 1.356(5) . ?
B2 F7 1.407(6) . ?
B2 F8 1.390(5) . ?
B2 F5B 1.23(4) . ?
B2 F6B 1.52(3) . ?
B2 F7B 1.33(3) . ?
B2 F8B 1.39(3) . ?
F1 B1 1.379(5) . ?
F2 B1 1.391(5) . ?
F3 B1 1.381(5) . ?
F4 B1 1.396(5) . ?

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 Rh1 Rh2 85.40(6) . . ?
O1 Rh1 N1 93.60(10) . . ?
O1 Rh1 N2 174.08(10) . . ?
O1 Rh1 N3 89.95(10) . . ?
O1 Rh1 N4 85.59(10) . . ?
N1 Rh1 Rh2 96.89(7) . . ?
N1 Rh1 N3 176.45(11) . . ?
N1 Rh1 N4 86.00(10) . . ?
N2 Rh1 Rh2 97.83(7) . . ?
N2 Rh1 N1 81.12(11) . . ?
N2 Rh1 N3 95.33(11) . . ?
N2 Rh1 N4 91.35(11) . . ?
N3 Rh1 Rh2 83.51(7) . . ?
N3 Rh1 N4 94.16(10) . . ?
N4 Rh1 Rh2 170.69(7) . . ?
O2 Rh2 Rh1 86.22(6) . . ?
O2 Rh2 N5 95.14(10) . . ?
O2 Rh2 N7 88.98(10) . . ?
O2 Rh2 N8 85.66(9) . . ?
N5 Rh2 Rh1 95.60(7) . . ?
N5 Rh2 N7 175.80(11) . . ?
N5 Rh2 N8 85.68(10) . . ?
N6 Rh2 Rh1 94.98(7) . . ?
N6 Rh2 O2 176.56(10) . . ?
N6 Rh2 N5 81.53(11) . . ?
N6 Rh2 N7 94.35(11) . . ?
N6 Rh2 N8 93.15(10) . . ?
N7 Rh2 Rh1 83.89(7) . . ?
N7 Rh2 N8 95.42(10) . . ?
N8 Rh2 Rh1 171.87(7) . . ?
C46 O1 Rh1 121.7(2) . . ?
C20 O2 Rh2 120.8(2) . . ?
C1 N1 Rh1 128.9(2) . . ?
C1 N1 C5 118.4(3) . . ?
C5 N1 Rh1 112.6(2) . . ?
C6 N2 Rh1 113.1(2) . . ?
C10 N2 Rh1 129.2(2) . . ?
C10 N2 C6 117.6(3) . . ?
C13 N3 Rh1 119.2(2) . . ?
C20 N3 Rh1 122.5(2) . . ?
C20 N3 C13 118.2(3) . . ?
C22 N4 Rh1 126.5(2) . . ?
C22 N4 C26 116.5(3) . . ?
C26 N4 Rh1 116.7(2) . . ?
C27 N5 Rh2 129.0(2) . . ?
C27 N5 C31 118.3(3) . . ?
C31 N5 Rh2 112.6(2) . . ?
C32 N6 Rh2 112.8(2) . . ?
C36 N6 Rh2 129.5(2) . . ?
C36 N6 C32 117.7(3) . . ?
C39 N7 Rh2 118.0(2) . . ?
C46 N7 Rh2 122.4(2) . . ?
C46 N7 C39 119.6(3) . . ?
C48 N8 Rh2 124.7(2) . . ?
C48 N8 C52 117.4(3) . . ?
C52 N8 Rh2 117.7(2) . . ?
N1 C1 C2 122.0(3) . . ?
C3 C2 C1 120.3(3) . . ?
C2 C3 C4 119.1(3) . . ?
C3 C4 C11 124.1(3) . . ?
C5 C4 C3 117.5(3) . . ?
C5 C4 C11 118.4(3) . . ?
N1 C5 C4 122.7(3) . . ?
N1 C5 C6 116.7(3) . . ?
C4 C5 C6 120.6(3) . . ?
N2 C6 C5 116.5(3) . . ?
N2 C6 C7 123.6(3) . . ?
C7 C6 C5 119.9(3) . . ?
C6 C7 C8 116.8(3) . . ?
C6 C7 C12 119.1(3) . . ?
C8 C7 C12 124.1(3) . . ?
C9 C8 C7 119.6(3) . . ?
C8 C9 C10 120.0(3) . . ?
N2 C10 C9 122.5(3) . . ?
C12 C11 C4 121.0(3) . . ?
C11 C12 C7 120.9(3) . . ?
C14 C13 N3 120.7(3) . . ?
C14 C13 C18 119.4(3) . . ?
C18 C13 N3 119.8(3) . . ?
C13 C14 C15 120.1(3) . . ?
C16 C15 C14 121.2(3) . . ?
C15 C16 C17 118.3(3) . . ?
C15 C16 C19 120.6(4) . . ?
C17 C16 C19 121.0(3) . . ?
C18 C17 C16 121.2(3) . . ?
C17 C18 C13 119.8(3) . . ?
O2 C20 N3 122.0(3) . . ?
O2 C20 C21 115.3(3) . . ?
N3 C20 C21 122.8(3) . . ?
N4 C22 C23 125.0(4) . . ?
C24 C23 C22 118.3(4) . . ?
C23 C24 C25 119.3(4) . . ?
C26 C25 C24 118.3(4) . . ?
N4 C26 C25 122.6(4) . . ?
N5 C27 C28 122.0(3) . . ?
C29 C28 C27 120.6(3) . . ?
C28 C29 C30 118.9(3) . . ?
C29 C30 C37 124.7(3) . . ?
C31 C30 C29 117.5(3) . . ?
C31 C30 C37 117.8(3) . . ?
N5 C31 C30 122.7(3) . . ?
N5 C31 C32 116.6(3) . . ?
C30 C31 C32 120.6(3) . . ?
N6 C32 C31 116.4(3) . . ?
N6 C32 C33 122.9(3) . . ?
C33 C32 C31 120.8(3) . . ?
C32 C33 C34 117.6(3) . . ?
C32 C33 C38 117.8(3) . . ?
C34 C33 C38 124.5(3) . . ?
C35 C34 C33 119.1(3) . . ?
C34 C35 C36 120.3(3) . . ?
N6 C36 C35 122.4(3) . . ?
C38 C37 C30 121.4(3) . . ?
C37 C38 C33 121.5(3) . . ?
C40 C39 N7 121.0(3) . . ?
C44 C39 N7 120.0(3) . . ?
C44 C39 C40 118.9(3) . . ?
C39 C40 C41 120.8(4) . . ?
C42 C41 C40 121.3(4) . . ?
C41 C42 C43 117.7(4) . . ?
C41 C42 C45 121.4(4) . . ?
C43 C42 C45 120.9(4) . . ?
C42 C43 C44 121.3(4) . . ?
C39 C44 C43 119.9(4) . . ?
O1 C46 N7 121.5(3) . . ?
O1 C46 C47 115.3(3) . . ?
N7 C46 C47 123.3(3) . . ?
N8 C48 C49 122.7(3) . . ?
C50 C49 C48 119.1(4) . . ?
C51 C50 C49 118.9(4) . . ?
C50 C51 C52 118.6(4) . . ?
N8 C52 C51 123.3(4) . . ?
F5 B2 F7 107.4(4) . . ?
F6 B2 F5 111.7(4) . . ?
F6 B2 F7 109.2(4) . . ?
F6 B2 F8 110.9(4) . . ?
F8 B2 F5 108.7(4) . . ?
F8 B2 F7 108.8(4) . . ?
F5B B2 F6B 102.1(18) . . ?
F5B B2 F7B 113(2) . . ?
F5B B2 F8B 112(3) . . ?
F7B B2 F6B 104(2) . . ?
F7B B2 F8B 118(2) . . ?
F8B B2 F6B 106.3(18) . . ?
F1 B1 F2 110.0(3) . . ?
F1 B1 F3 110.1(3) . . ?
F1 B1 F4 109.5(3) . . ?
F2 B1 F4 108.8(3) . . ?
F3 B1 F2 108.8(3) . . ?
F3 B1 F4 109.7(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT910_Turro_HM_4_126      
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         13 Note  
RESPONSE: Reflections blocked by the beamstop
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Turro_HM_5_52a
_database_code_depnum_ccdc_archive 'CCDC 2036142'
loop_
_audit_author_name
_audit_author_address
'Curtis E. Moore'
;Ohio State University
United States of America
;
_audit_update_record             
;
2020-12-04 deposited with the CCDC.	2021-01-11 downloaded from the CCDC.
;
_audit_creation_date             2020-07-17
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.07.16 svn.r6f6c53a7 for OlexSys, GUI svn.r6133)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H53 N9 Rh2, 2(B F4), C4 H10 O'
_chemical_formula_sum            'C62 H63 B2 F8 N9 O Rh2'
_chemical_formula_weight         1329.65
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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 0.0060 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   22.1265(5)
_cell_length_b                   20.9437(5)
_cell_length_c                   24.5322(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11368.5(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9930
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      22.216
_cell_measurement_theta_min      2.307
_shelx_estimated_absorpt_T_max   0.939
_shelx_estimated_absorpt_T_min   0.903
_exptl_absorpt_coefficient_mu    0.659
_exptl_absorpt_correction_T_max  0.0916
_exptl_absorpt_correction_T_min  0.0617
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0743 before and 0.0673 after correction.
The Ratio of minimum to maximum transmission is 0.6900.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'Dark Red'
_exptl_crystal_colour_modifier   Dark
_exptl_crystal_colour_primary    Red
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             5424
_exptl_crystal_size_max          0.158
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.097
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1088
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            161251
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.575
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Nonius Kappa APEX II'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_type              fine-focus
_diffrn_source_voltage           50.0
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7079
_reflns_number_total             10012
_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       'SAINT v8.38A (Bruker, 2017)'
_computing_data_collection       'APEX3 v2017.3-0 (Bruker, 2017)'
_computing_data_reduction        'SAINT v8.38A (Bruker, 2017)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.037
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     766
_refine_ls_number_reflns         10012
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_gt           0.0472
_refine_ls_restrained_S_all      1.060
_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)+(0.0415P)²+27.9983P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1145
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C4S(H4SA,H4SB), C5S(H5SA,H5SB)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C9(H9), C10(H10), C13(H13), C14(H14), C16(H16), C17(H17),
 C20(H20), C21(H21), C23(H23), C24(H24), C27(H27), C28(H28), C30(H30), C31(H31),
  C33(H33), C34(H34), C35(H35), C40(H40), C41(H41), C42(H42), C43(H43),
 C44(H44), C45(H45), C46(H46), C47(H47), C52(H52), C53(H53), C54(H54), C55(H55),
  C56(H56)
2.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C2S(H2SA,H2SB,H2SC), C4(H4A,H4B,H4C), C11(H11A,H11B,H11C),
 C18(H18A,H18B,H18C), C25(H25A,H25B,H25C), C32(H32A,H32B,H32C), C3S(H3SA,H3SB,
 H3SC), C6S(H6SA,H6SB,H6SC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.35373(2) 0.31947(2) 0.55212(2) 0.02662(11) Uani 1 1 d . . . . .
Rh2 Rh 0.34764(2) 0.20418(2) 0.58282(2) 0.02532(11) Uani 1 1 d . . . . .
N1 N 0.31696(17) 0.28775(18) 0.47891(16) 0.0286(9) Uani 1 1 d . . . . .
N1S N 0.35626(17) 0.41682(18) 0.52846(16) 0.0288(9) Uani 1 1 d . . . . .
N2 N 0.34142(16) 0.18611(16) 0.50304(15) 0.0265(9) Uani 1 1 d . . . . .
N3 N 0.43698(17) 0.29478(17) 0.52278(16) 0.0287(9) Uani 1 1 d . . . . .
N4 N 0.43872(17) 0.20568(17) 0.57619(16) 0.0279(9) Uani 1 1 d . . . . .
N5 N 0.38815(19) 0.34488(17) 0.62606(17) 0.0331(10) Uani 1 1 d . . . . .
N6 N 0.27457(18) 0.34303(17) 0.59092(16) 0.0311(10) Uani 1 1 d . . . . .
N8 N 0.3441(2) 0.21196(18) 0.66671(17) 0.0359(10) Uani 1 1 d . . . . .
N9 N 0.25593(18) 0.19985(17) 0.59187(15) 0.0273(9) Uani 1 1 d . . . . .
C1 C 0.3239(2) 0.2267(2) 0.46531(19) 0.0289(11) Uani 1 1 d . . . . .
C1S C 0.3514(2) 0.4671(2) 0.5137(2) 0.0345(11) Uani 1 1 d . . . . .
C2 C 0.3124(2) 0.2029(2) 0.40819(19) 0.0329(12) Uani 1 1 d . . . . .
H2A H 0.274979 0.221938 0.394250 0.049 Uiso 1 1 calc R U . . .
H2B H 0.308477 0.156342 0.408624 0.049 Uiso 1 1 calc R U . . .
H2C H 0.346219 0.215135 0.384595 0.049 Uiso 1 1 calc R U . . .
C2S C 0.3443(3) 0.5312(2) 0.4912(2) 0.0463(14) Uani 1 1 d . . . . .
H2SA H 0.377717 0.540265 0.466254 0.069 Uiso 1 1 calc R U . . .
H2SB H 0.344352 0.562430 0.520951 0.069 Uiso 1 1 calc R U . . .
H2SC H 0.305877 0.533795 0.471417 0.069 Uiso 1 1 calc R U . . .
C3 C 0.4674(2) 0.2453(2) 0.54248(19) 0.0293(11) Uani 1 1 d . . . . .
C4 C 0.5318(2) 0.2351(2) 0.5254(2) 0.0316(11) Uani 1 1 d . . . . .
H4A H 0.556747 0.270379 0.538844 0.047 Uiso 1 1 calc R U . . .
H4B H 0.534078 0.233501 0.485494 0.047 Uiso 1 1 calc R U . . .
H4C H 0.546590 0.194752 0.540574 0.047 Uiso 1 1 calc R U . . .
C5 C 0.2900(2) 0.3308(2) 0.44054(19) 0.0305(11) Uani 1 1 d . . . . .
C6 C 0.3238(2) 0.3787(2) 0.4164(2) 0.0354(12) Uani 1 1 d . . . . .
H6 H 0.365918 0.381516 0.423538 0.042 Uiso 1 1 calc R U . . .
C7 C 0.2969(3) 0.4227(2) 0.3818(2) 0.0429(14) Uani 1 1 d . . . . .
H7 H 0.320722 0.455644 0.366115 0.052 Uiso 1 1 calc R U . . .
C8 C 0.2365(3) 0.4193(3) 0.3700(2) 0.0472(15) Uani 1 1 d . . . . .
C9 C 0.2032(2) 0.3700(3) 0.3923(2) 0.0447(14) Uani 1 1 d . . . . .
H9 H 0.161703 0.365942 0.383159 0.054 Uiso 1 1 calc R U . . .
C10 C 0.2290(2) 0.3265(2) 0.4277(2) 0.0357(12) Uani 1 1 d . . . . .
H10 H 0.205011 0.293570 0.443179 0.043 Uiso 1 1 calc R U . . .
C11 C 0.2075(3) 0.4685(3) 0.3334(3) 0.077(2) Uani 1 1 d . . . . .
H11A H 0.192071 0.447605 0.300459 0.115 Uiso 1 1 calc R U . . .
H11B H 0.237555 0.500736 0.323156 0.115 Uiso 1 1 calc R U . . .
H11C H 0.174040 0.489135 0.352746 0.115 Uiso 1 1 calc R U . . .
C12 C 0.3574(2) 0.1216(2) 0.49208(18) 0.0273(10) Uani 1 1 d . . . . .
C13 C 0.4101(2) 0.1063(2) 0.46439(19) 0.0312(11) Uani 1 1 d . . . . .
H13 H 0.434280 0.139064 0.448837 0.037 Uiso 1 1 calc R U . . .
C14 C 0.4275(2) 0.0427(2) 0.4595(2) 0.0332(12) Uani 1 1 d . . . . .
H14 H 0.463474 0.032510 0.440313 0.040 Uiso 1 1 calc R U . . .
C15 C 0.3933(2) -0.0058(2) 0.4820(2) 0.0324(12) Uani 1 1 d . . . . .
C16 C 0.3405(2) 0.0098(2) 0.5085(2) 0.0328(12) Uani 1 1 d . . . . .
H16 H 0.316068 -0.023096 0.523432 0.039 Uiso 1 1 calc R U . . .
C17 C 0.3226(2) 0.0729(2) 0.51359(19) 0.0300(11) Uani 1 1 d . . . . .
H17 H 0.286053 0.082748 0.532047 0.036 Uiso 1 1 calc R U . . .
C18 C 0.4146(2) -0.0740(2) 0.4786(2) 0.0410(13) Uani 1 1 d . . . . .
H18A H 0.442693 -0.082706 0.508553 0.061 Uiso 1 1 calc R U . . .
H18B H 0.435177 -0.080891 0.443691 0.061 Uiso 1 1 calc R U . . .
H18C H 0.379795 -0.102747 0.481270 0.061 Uiso 1 1 calc R U . . .
C19 C 0.4637(2) 0.3333(2) 0.4810(2) 0.0316(11) Uani 1 1 d . . . . .
C20 C 0.4881(2) 0.3928(2) 0.4934(2) 0.0340(12) Uani 1 1 d . . . . .
H20 H 0.489493 0.407004 0.530183 0.041 Uiso 1 1 calc R U . . .
C21 C 0.5103(2) 0.4314(2) 0.4522(3) 0.0457(14) Uani 1 1 d . . . . .
H21 H 0.526831 0.471859 0.461339 0.055 Uiso 1 1 calc R U . . .
C22 C 0.5092(2) 0.4128(3) 0.3988(2) 0.0458(15) Uani 1 1 d . . . . .
C23 C 0.4856(2) 0.3536(3) 0.3867(2) 0.0437(14) Uani 1 1 d . . . . .
H23 H 0.485103 0.339641 0.349849 0.052 Uiso 1 1 calc R U . . .
C24 C 0.4624(2) 0.3135(2) 0.4270(2) 0.0386(13) Uani 1 1 d . . . . .
H24 H 0.445959 0.273082 0.417648 0.046 Uiso 1 1 calc R U . . .
C25 C 0.5343(3) 0.4555(3) 0.3548(3) 0.077(2) Uani 1 1 d . . . . .
H25A H 0.578236 0.458867 0.359003 0.115 Uiso 1 1 calc R U . . .
H25B H 0.516164 0.498066 0.357883 0.115 Uiso 1 1 calc R U . . .
H25C H 0.524841 0.437402 0.318999 0.115 Uiso 1 1 calc R U . . .
C26 C 0.4704(2) 0.1591(2) 0.60740(18) 0.0266(10) Uani 1 1 d . . . . .
C27 C 0.5192(2) 0.1739(2) 0.6404(2) 0.0334(12) Uani 1 1 d . . . . .
H27 H 0.534928 0.216144 0.640687 0.040 Uiso 1 1 calc R U . . .
C28 C 0.5450(2) 0.1273(2) 0.6729(2) 0.0387(13) Uani 1 1 d . . . . .
H28 H 0.578659 0.137983 0.695148 0.046 Uiso 1 1 calc R U . . .
C29 C 0.5229(2) 0.0653(2) 0.6738(2) 0.0350(12) Uani 1 1 d . . . . .
C30 C 0.4738(2) 0.0511(2) 0.6410(2) 0.0311(11) Uani 1 1 d . . . . .
H30 H 0.457945 0.008964 0.641146 0.037 Uiso 1 1 calc R U . . .
C31 C 0.4474(2) 0.0967(2) 0.60831(19) 0.0284(11) Uani 1 1 d . . . . .
H31 H 0.413513 0.085861 0.586351 0.034 Uiso 1 1 calc R U . . .
C32 C 0.5519(3) 0.0138(3) 0.7077(2) 0.0453(14) Uani 1 1 d . . . . .
H32A H 0.569164 -0.018778 0.683653 0.068 Uiso 1 1 calc R U . . .
H32B H 0.521368 -0.005720 0.731327 0.068 Uiso 1 1 calc R U . . .
H32C H 0.583971 0.032521 0.730119 0.068 Uiso 1 1 calc R U . . .
C33 C 0.4450(2) 0.3470(2) 0.6422(2) 0.0375(13) Uani 1 1 d . . . . .
H33 H 0.475818 0.338772 0.616200 0.045 Uiso 1 1 calc R U . . .
C34 C 0.4620(3) 0.3607(2) 0.6956(2) 0.0459(15) Uani 1 1 d . . . . .
H34 H 0.503513 0.361787 0.705513 0.055 Uiso 1 1 calc R U . . .
C35 C 0.4186(3) 0.3725(2) 0.7334(2) 0.0487(16) Uani 1 1 d . . . . .
H35 H 0.429777 0.381157 0.770006 0.058 Uiso 1 1 calc R U . . .
C36 C 0.3573(3) 0.3719(2) 0.7187(2) 0.0431(14) Uani 1 1 d . . . . .
C37 C 0.3444(2) 0.3580(2) 0.6636(2) 0.0358(12) Uani 1 1 d . . . . .
C38 C 0.2834(2) 0.3565(2) 0.6453(2) 0.0350(12) Uani 1 1 d . . . . .
C39 C 0.2358(3) 0.3695(2) 0.6814(2) 0.0408(13) Uani 1 1 d . . . . .
C40 C 0.1773(3) 0.3698(2) 0.6590(2) 0.0413(13) Uani 1 1 d . . . . .
H40 H 0.143460 0.377992 0.681776 0.050 Uiso 1 1 calc R U . . .
C41 C 0.1690(2) 0.3586(2) 0.6051(2) 0.0376(13) Uani 1 1 d . . . . .
H41 H 0.129533 0.360023 0.589781 0.045 Uiso 1 1 calc R U . . .
C42 C 0.2187(2) 0.3449(2) 0.5724(2) 0.0336(12) Uani 1 1 d . . . . .
H42 H 0.212049 0.336451 0.534820 0.040 Uiso 1 1 calc R U . . .
C43 C 0.3078(3) 0.3825(2) 0.7545(2) 0.0495(16) Uani 1 1 d . . . . .
H43 H 0.315820 0.390704 0.791901 0.059 Uiso 1 1 calc R U . . .
C44 C 0.2505(3) 0.3814(2) 0.7375(2) 0.0491(15) Uani 1 1 d . . . . .
H44 H 0.218897 0.388617 0.762947 0.059 Uiso 1 1 calc R U . . .
C45 C 0.3838(3) 0.2137(2) 0.7047(2) 0.0430(14) Uani 1 1 d . . . . .
H45 H 0.424680 0.214589 0.692949 0.052 Uiso 1 1 calc R U . . .
C46 C 0.3750(3) 0.2145(3) 0.7605(2) 0.0514(15) Uani 1 1 d . . . . .
H46 H 0.408149 0.214723 0.785169 0.062 Uiso 1 1 calc R U . . .
C47 C 0.3174(4) 0.2149(3) 0.7783(2) 0.066(2) Uani 1 1 d . . . . .
H47 H 0.309525 0.215897 0.816380 0.079 Uiso 1 1 calc R U . . .
C48 C 0.2681(3) 0.2138(3) 0.7410(2) 0.0525(16) Uani 1 1 d . . . . .
C49 C 0.2841(3) 0.2113(2) 0.6855(2) 0.0419(13) Uani 1 1 d . . . . .
C50 C 0.2371(3) 0.2057(2) 0.6453(2) 0.0414(13) Uani 1 1 d . . . . .
C51 C 0.1763(3) 0.2060(3) 0.6609(2) 0.0473(14) Uani 1 1 d . . . . .
C52 C 0.1335(3) 0.1987(2) 0.6194(3) 0.0465(14) Uani 1 1 d . . . . .
H52 H 0.091649 0.199144 0.627898 0.056 Uiso 1 1 calc R U . . .
C53 C 0.1511(2) 0.1912(2) 0.5683(2) 0.0415(13) Uani 1 1 d . . . . .
H53 H 0.122177 0.185099 0.540200 0.050 Uiso 1 1 calc R U . . .
C54 C 0.2131(2) 0.1924(2) 0.5561(2) 0.0413(13) Uani 1 1 d . . . . .
H54 H 0.224599 0.187371 0.518993 0.050 Uiso 1 1 calc R U . . .
C55 C 0.2049(3) 0.2151(3) 0.7557(3) 0.0573(17) Uani 1 1 d . . . . .
H55 H 0.194027 0.217668 0.793132 0.069 Uiso 1 1 calc R U . . .
C56 C 0.1618(3) 0.2129(3) 0.7185(3) 0.0586(17) Uani 1 1 d . . . . .
H56 H 0.120729 0.215909 0.729497 0.070 Uiso 1 1 calc R U . . .
F1 F 0.5282(2) 0.2738(2) 0.81106(16) 0.0866(13) Uani 1 1 d . . . . .
F2 F 0.53380(15) 0.31707(17) 0.89527(14) 0.0634(10) Uani 1 1 d . . . . .
F3 F 0.44745(15) 0.31965(16) 0.84732(13) 0.0583(9) Uani 1 1 d . . . . .
F4 F 0.52736(15) 0.37978(16) 0.82035(15) 0.0658(10) Uani 1 1 d . . . . .
B1 B 0.5096(3) 0.3230(3) 0.8441(3) 0.0458(16) Uani 1 1 d . . . . .
F5 F 0.41553(18) 0.6248(3) 0.39332(18) 0.1048(16) Uani 1 1 d . . . . .
F6 F 0.34016(15) 0.66760(16) 0.43878(13) 0.0582(9) Uani 1 1 d . . . . .
F7 F 0.3668(3) 0.7080(2) 0.35844(19) 0.1211(19) Uani 1 1 d . . . . .
F8 F 0.32212(18) 0.6141(2) 0.36150(16) 0.0812(12) Uani 1 1 d . . . . .
B2 B 0.3614(3) 0.6528(4) 0.3877(3) 0.0515(18) Uani 1 1 d . . . . .
O1S O 0.1925(3) 0.5150(3) 0.7022(3) 0.1029(19) Uani 1 1 d . . . . .
C3S C 0.1102(4) 0.4816(7) 0.7677(3) 0.150(5) Uani 1 1 d . . . . .
H3SA H 0.091905 0.454590 0.739599 0.224 Uiso 1 1 calc R U . . .
H3SB H 0.078309 0.499954 0.790640 0.224 Uiso 1 1 calc R U . . .
H3SC H 0.137383 0.455869 0.790312 0.224 Uiso 1 1 calc R U . . .
C4S C 0.1501(4) 0.5416(4) 0.7375(4) 0.105(3) Uani 1 1 d . . . . .
H4SA H 0.122344 0.569838 0.716975 0.126 Uiso 1 1 calc R U . . .
H4SB H 0.170773 0.567513 0.765643 0.126 Uiso 1 1 calc R U . . .
C5S C 0.2318(5) 0.5502(4) 0.6708(4) 0.104(4) Uani 1 1 d . . . . .
H5SA H 0.253023 0.579176 0.696318 0.125 Uiso 1 1 calc R U . . .
H5SB H 0.206158 0.577771 0.647537 0.125 Uiso 1 1 calc R U . . .
C6S C 0.2762(4) 0.5255(3) 0.6366(3) 0.078(2) Uani 1 1 d . . . . .
H6SA H 0.258203 0.493559 0.612347 0.117 Uiso 1 1 calc R U . . .
H6SB H 0.307929 0.505460 0.658616 0.117 Uiso 1 1 calc R U . . .
H6SC H 0.293723 0.560058 0.614813 0.117 Uiso 1 1 calc R U . . .


_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 2.5329(5) . ?
Rh1 N1 2.081(4) . ?
Rh1 N1S 2.121(4) . ?
Rh1 N3 2.044(4) . ?
Rh1 N5 2.038(4) . ?
Rh1 N6 2.054(4) . ?
Rh2 N2 1.998(4) . ?
Rh2 N4 2.022(4) . ?
Rh2 N8 2.066(4) . ?
Rh2 N9 2.043(4) . ?
N1 C1 1.330(6) . ?
N1 C5 1.433(6) . ?
N1S C1S 1.118(6) . ?
N2 C1 1.315(6) . ?
N2 C12 1.423(6) . ?
N3 C3 1.327(6) . ?
N3 C19 1.431(6) . ?
N4 C3 1.332(6) . ?
N4 C26 1.425(6) . ?
N5 C33 1.320(6) . ?
N5 C37 1.365(6) . ?
N6 C38 1.377(6) . ?
N6 C42 1.318(6) . ?
N8 C45 1.282(6) . ?
N8 C49 1.406(7) . ?
N9 C50 1.381(6) . ?
N9 C54 1.302(6) . ?
C1 C2 1.509(6) . ?
C1S C2S 1.459(7) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
C3 C4 1.500(6) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.384(7) . ?
C5 C10 1.390(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.385(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.369(8) . ?
C8 C9 1.382(8) . ?
C8 C11 1.510(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.381(7) . ?
C10 H10 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.387(6) . ?
C12 C17 1.383(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.390(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.382(7) . ?
C15 C16 1.377(6) . ?
C15 C18 1.505(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.385(6) . ?
C17 H17 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.393(7) . ?
C19 C24 1.388(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.383(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.367(8) . ?
C22 C23 1.378(8) . ?
C22 C25 1.509(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.395(7) . ?
C24 H24 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.385(6) . ?
C26 C31 1.402(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.385(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.387(7) . ?
C29 C30 1.383(7) . ?
C29 C32 1.506(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.378(6) . ?
C31 H31 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33 0.9500 . ?
C33 C34 1.393(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.357(8) . ?
C35 H35 0.9500 . ?
C35 C36 1.404(8) . ?
C36 C37 1.411(7) . ?
C36 C43 1.420(8) . ?
C37 C38 1.422(7) . ?
C38 C39 1.403(7) . ?
C39 C40 1.405(8) . ?
C39 C44 1.436(7) . ?
C40 H40 0.9500 . ?
C40 C41 1.356(7) . ?
C41 H41 0.9500 . ?
C41 C42 1.392(7) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C43 C44 1.335(8) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C45 C46 1.383(8) . ?
C46 H46 0.9500 . ?
C46 C47 1.348(9) . ?
C47 H47 0.9500 . ?
C47 C48 1.425(9) . ?
C48 C49 1.406(7) . ?
C48 C55 1.445(9) . ?
C49 C50 1.437(8) . ?
C50 C51 1.400(8) . ?
C51 C52 1.399(8) . ?
C51 C56 1.456(8) . ?
C52 H52 0.9500 . ?
C52 C53 1.321(8) . ?
C53 H53 0.9500 . ?
C53 C54 1.404(7) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C55 C56 1.320(9) . ?
C56 H56 0.9500 . ?
F1 B1 1.375(8) . ?
F2 B1 1.370(7) . ?
F3 B1 1.379(7) . ?
F4 B1 1.380(7) . ?
F5 B2 1.340(8) . ?
F6 B2 1.373(8) . ?
F7 B2 1.368(8) . ?
F8 B2 1.352(8) . ?
O1S C4S 1.394(9) . ?
O1S C5S 1.377(9) . ?
C3S H3SA 0.9800 . ?
C3S H3SB 0.9800 . ?
C3S H3SC 0.9800 . ?
C3S C4S 1.705(13) . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
C5S C6S 1.392(11) . ?
C6S H6SA 0.9800 . ?
C6S H6SB 0.9800 . ?
C6S H6SC 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
N1 Rh1 Rh2 86.07(10) . . ?
N1 Rh1 N1S 94.65(15) . . ?
N1S Rh1 Rh2 177.90(11) . . ?
N3 Rh1 Rh2 84.92(10) . . ?
N3 Rh1 N1 88.15(15) . . ?
N3 Rh1 N1S 97.06(15) . . ?
N3 Rh1 N6 173.00(16) . . ?
N5 Rh1 Rh2 90.24(11) . . ?
N5 Rh1 N1 176.20(15) . . ?
N5 Rh1 N1S 89.00(15) . . ?
N5 Rh1 N3 92.44(16) . . ?
N5 Rh1 N6 80.99(16) . . ?
N6 Rh1 Rh2 92.63(10) . . ?
N6 Rh1 N1 98.24(15) . . ?
N6 Rh1 N1S 85.32(15) . . ?
N2 Rh2 Rh1 83.85(10) . . ?
N2 Rh2 N4 89.58(15) . . ?
N2 Rh2 N8 171.12(16) . . ?
N2 Rh2 N9 91.70(15) . . ?
N4 Rh2 Rh1 84.74(10) . . ?
N4 Rh2 N8 96.73(16) . . ?
N4 Rh2 N9 177.68(15) . . ?
N8 Rh2 Rh1 102.89(11) . . ?
N9 Rh2 Rh1 97.32(10) . . ?
N9 Rh2 N8 81.79(16) . . ?
C1 N1 Rh1 118.5(3) . . ?
C1 N1 C5 119.3(4) . . ?
C5 N1 Rh1 121.9(3) . . ?
C1S N1S Rh1 172.3(4) . . ?
C1 N2 Rh2 126.0(3) . . ?
C1 N2 C12 123.7(4) . . ?
C12 N2 Rh2 110.3(3) . . ?
C3 N3 Rh1 121.8(3) . . ?
C3 N3 C19 119.4(4) . . ?
C19 N3 Rh1 118.8(3) . . ?
C3 N4 Rh2 122.3(3) . . ?
C3 N4 C26 121.7(4) . . ?
C26 N4 Rh2 115.9(3) . . ?
C33 N5 Rh1 129.2(4) . . ?
C33 N5 C37 117.8(5) . . ?
C37 N5 Rh1 112.9(3) . . ?
C38 N6 Rh1 112.1(3) . . ?
C42 N6 Rh1 130.3(3) . . ?
C42 N6 C38 117.5(4) . . ?
C45 N8 Rh2 134.4(4) . . ?
C45 N8 C49 114.2(5) . . ?
C49 N8 Rh2 111.3(3) . . ?
C50 N9 Rh2 113.5(3) . . ?
C54 N9 Rh2 130.9(4) . . ?
C54 N9 C50 115.6(5) . . ?
N1 C1 C2 122.0(4) . . ?
N2 C1 N1 118.6(4) . . ?
N2 C1 C2 119.4(4) . . ?
N1S C1S C2S 176.6(6) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
N3 C3 N4 118.1(4) . . ?
N3 C3 C4 119.4(4) . . ?
N4 C3 C4 122.5(4) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 N1 120.9(4) . . ?
C6 C5 C10 118.3(4) . . ?
C10 C5 N1 120.8(4) . . ?
C5 C6 H6 119.6 . . ?
C5 C6 C7 120.8(5) . . ?
C7 C6 H6 119.6 . . ?
C6 C7 H7 119.5 . . ?
C8 C7 C6 121.0(5) . . ?
C8 C7 H7 119.5 . . ?
C7 C8 C9 118.3(5) . . ?
C7 C8 C11 120.4(6) . . ?
C9 C8 C11 121.3(5) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 C8 121.5(5) . . ?
C10 C9 H9 119.3 . . ?
C5 C10 H10 120.0 . . ?
C9 C10 C5 120.0(5) . . ?
C9 C10 H10 120.0 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 N2 121.4(4) . . ?
C17 C12 N2 119.4(4) . . ?
C17 C12 C13 119.0(4) . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.7(4) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 H14 119.3 . . ?
C15 C14 C13 121.3(5) . . ?
C15 C14 H14 119.3 . . ?
C14 C15 C18 120.4(4) . . ?
C16 C15 C14 118.5(4) . . ?
C16 C15 C18 121.1(4) . . ?
C15 C16 H16 119.6 . . ?
C15 C16 C17 120.9(4) . . ?
C17 C16 H16 119.6 . . ?
C12 C17 C16 120.6(4) . . ?
C12 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 N3 120.5(5) . . ?
C24 C19 N3 120.5(4) . . ?
C24 C19 C20 118.9(5) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.1(5) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 119.1 . . ?
C22 C21 C20 121.8(5) . . ?
C22 C21 H21 119.1 . . ?
C21 C22 C23 118.0(5) . . ?
C21 C22 C25 120.7(6) . . ?
C23 C22 C25 121.2(6) . . ?
C22 C23 H23 119.1 . . ?
C22 C23 C24 121.8(5) . . ?
C24 C23 H23 119.1 . . ?
C19 C24 C23 119.4(5) . . ?
C19 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 N4 122.9(4) . . ?
C27 C26 C31 118.9(4) . . ?
C31 C26 N4 117.9(4) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.0(5) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 119.2 . . ?
C27 C28 C29 121.5(5) . . ?
C29 C28 H28 119.2 . . ?
C28 C29 C32 121.9(5) . . ?
C30 C29 C28 118.0(4) . . ?
C30 C29 C32 120.1(5) . . ?
C29 C30 H30 119.3 . . ?
C31 C30 C29 121.5(4) . . ?
C31 C30 H30 119.3 . . ?
C26 C31 H31 120.0 . . ?
C30 C31 C26 120.0(4) . . ?
C30 C31 H31 120.0 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N5 C33 H33 118.4 . . ?
N5 C33 C34 123.2(6) . . ?
C34 C33 H33 118.4 . . ?
C33 C34 H34 120.4 . . ?
C35 C34 C33 119.2(6) . . ?
C35 C34 H34 120.4 . . ?
C34 C35 H35 119.7 . . ?
C34 C35 C36 120.5(5) . . ?
C36 C35 H35 119.7 . . ?
C35 C36 C37 116.3(5) . . ?
C35 C36 C43 125.8(5) . . ?
C37 C36 C43 117.9(5) . . ?
N5 C37 C36 123.0(5) . . ?
N5 C37 C38 117.0(4) . . ?
C36 C37 C38 120.0(5) . . ?
N6 C38 C37 116.5(5) . . ?
N6 C38 C39 123.0(5) . . ?
C39 C38 C37 120.5(5) . . ?
C38 C39 C40 116.5(5) . . ?
C38 C39 C44 117.9(5) . . ?
C40 C39 C44 125.6(5) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 C39 120.4(5) . . ?
C41 C40 H40 119.8 . . ?
C40 C41 H41 120.3 . . ?
C40 C41 C42 119.3(5) . . ?
C42 C41 H41 120.3 . . ?
N6 C42 C41 123.3(5) . . ?
N6 C42 H42 118.3 . . ?
C41 C42 H42 118.3 . . ?
C36 C43 H43 118.8 . . ?
C44 C43 C36 122.4(6) . . ?
C44 C43 H43 118.8 . . ?
C39 C44 H44 119.4 . . ?
C43 C44 C39 121.2(6) . . ?
C43 C44 H44 119.4 . . ?
N8 C45 H45 115.7 . . ?
N8 C45 C46 128.6(6) . . ?
C46 C45 H45 115.7 . . ?
C45 C46 H46 121.5 . . ?
C47 C46 C45 116.9(6) . . ?
C47 C46 H46 121.5 . . ?
C46 C47 H47 119.5 . . ?
C46 C47 C48 121.1(6) . . ?
C48 C47 H47 119.5 . . ?
C47 C48 C55 125.4(6) . . ?
C49 C48 C47 115.5(6) . . ?
C49 C48 C55 119.1(6) . . ?
N8 C49 C48 123.7(5) . . ?
N8 C49 C50 117.2(5) . . ?
C48 C49 C50 119.1(6) . . ?
N9 C50 C49 116.2(5) . . ?
N9 C50 C51 123.3(5) . . ?
C51 C50 C49 120.4(5) . . ?
C50 C51 C56 118.5(6) . . ?
C52 C51 C50 116.8(5) . . ?
C52 C51 C56 124.7(6) . . ?
C51 C52 H52 119.8 . . ?
C53 C52 C51 120.3(5) . . ?
C53 C52 H52 119.8 . . ?
C52 C53 H53 120.4 . . ?
C52 C53 C54 119.3(6) . . ?
C54 C53 H53 120.4 . . ?
N9 C54 C53 124.7(5) . . ?
N9 C54 H54 117.7 . . ?
C53 C54 H54 117.7 . . ?
C48 C55 H55 119.2 . . ?
C56 C55 C48 121.6(6) . . ?
C56 C55 H55 119.2 . . ?
C51 C56 H56 119.5 . . ?
C55 C56 C51 121.0(6) . . ?
C55 C56 H56 119.5 . . ?
F1 B1 F3 107.1(6) . . ?
F1 B1 F4 108.2(5) . . ?
F2 B1 F1 110.8(5) . . ?
F2 B1 F3 109.4(5) . . ?
F2 B1 F4 110.7(5) . . ?
F3 B1 F4 110.6(5) . . ?
F5 B2 F6 108.2(5) . . ?
F5 B2 F7 110.2(6) . . ?
F5 B2 F8 111.2(6) . . ?
F7 B2 F6 108.5(6) . . ?
F8 B2 F6 110.4(5) . . ?
F8 B2 F7 108.3(6) . . ?
C5S O1S C4S 123.9(8) . . ?
H3SA C3S H3SB 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?
C4S C3S H3SA 109.5 . . ?
C4S C3S H3SB 109.5 . . ?
C4S C3S H3SC 109.5 . . ?
O1S C4S C3S 108.9(7) . . ?
O1S C4S H4SA 109.9 . . ?
O1S C4S H4SB 109.9 . . ?
C3S C4S H4SA 109.9 . . ?
C3S C4S H4SB 109.9 . . ?
H4SA C4S H4SB 108.3 . . ?
O1S C5S H5SA 105.9 . . ?
O1S C5S H5SB 105.9 . . ?
O1S C5S C6S 125.7(8) . . ?
H5SA C5S H5SB 106.2 . . ?
C6S C5S H5SA 105.9 . . ?
C6S C5S H5SB 105.9 . . ?
C5S C6S H6SA 109.5 . . ?
C5S C6S H6SB 109.5 . . ?
C5S C6S H6SC 109.5 . . ?
H6SA C6S H6SB 109.5 . . ?
H6SA C6S H6SC 109.5 . . ?
H6SB C6S H6SC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Rh1 N1 C1 N2 14.9(6) . . . . ?
Rh1 N1 C1 C2 -165.1(3) . . . . ?
Rh1 N1 C5 C6 61.9(6) . . . . ?
Rh1 N1 C5 C10 -116.6(4) . . . . ?
Rh1 N3 C3 N4 10.2(6) . . . . ?
Rh1 N3 C3 C4 -171.0(3) . . . . ?
Rh1 N3 C19 C20 74.7(5) . . . . ?
Rh1 N3 C19 C24 -101.4(5) . . . . ?
Rh1 N5 C33 C34 -174.9(3) . . . . ?
Rh1 N5 C37 C36 175.0(4) . . . . ?
Rh1 N5 C37 C38 -4.1(5) . . . . ?
Rh1 N6 C38 C37 5.8(5) . . . . ?
Rh1 N6 C38 C39 -175.4(4) . . . . ?
Rh1 N6 C42 C41 176.3(3) . . . . ?
Rh2 N2 C1 N1 9.4(6) . . . . ?
Rh2 N2 C1 C2 -170.6(3) . . . . ?
Rh2 N2 C12 C13 -110.8(4) . . . . ?
Rh2 N2 C12 C17 63.4(5) . . . . ?
Rh2 N4 C3 N3 16.3(6) . . . . ?
Rh2 N4 C3 C4 -162.4(3) . . . . ?
Rh2 N4 C26 C27 -131.1(4) . . . . ?
Rh2 N4 C26 C31 43.0(5) . . . . ?
Rh2 N8 C45 C46 -174.8(4) . . . . ?
Rh2 N8 C49 C48 177.9(4) . . . . ?
Rh2 N8 C49 C50 -0.1(5) . . . . ?
Rh2 N9 C50 C49 -2.3(5) . . . . ?
Rh2 N9 C50 C51 178.0(4) . . . . ?
Rh2 N9 C54 C53 -179.0(4) . . . . ?
N1 C5 C6 C7 -176.1(5) . . . . ?
N1 C5 C10 C9 177.3(5) . . . . ?
N2 C12 C13 C14 173.2(4) . . . . ?
N2 C12 C17 C16 -173.2(4) . . . . ?
N3 C19 C20 C21 -175.8(4) . . . . ?
N3 C19 C24 C23 176.2(4) . . . . ?
N4 C26 C27 C28 175.0(4) . . . . ?
N4 C26 C31 C30 -175.2(4) . . . . ?
N5 C33 C34 C35 0.1(8) . . . . ?
N5 C37 C38 N6 -1.2(6) . . . . ?
N5 C37 C38 C39 180.0(4) . . . . ?
N6 C38 C39 C40 -1.6(7) . . . . ?
N6 C38 C39 C44 178.5(4) . . . . ?
N8 C45 C46 C47 -1.6(9) . . . . ?
N8 C49 C50 N9 1.6(7) . . . . ?
N8 C49 C50 C51 -178.7(5) . . . . ?
N9 C50 C51 C52 1.2(8) . . . . ?
N9 C50 C51 C56 -179.5(5) . . . . ?
C1 N1 C5 C6 -111.6(5) . . . . ?
C1 N1 C5 C10 69.9(6) . . . . ?
C1 N2 C12 C13 70.5(6) . . . . ?
C1 N2 C12 C17 -115.3(5) . . . . ?
C3 N3 C19 C20 -103.4(5) . . . . ?
C3 N3 C19 C24 80.5(6) . . . . ?
C3 N4 C26 C27 52.5(6) . . . . ?
C3 N4 C26 C31 -133.4(5) . . . . ?
C5 N1 C1 N2 -171.4(4) . . . . ?
C5 N1 C1 C2 8.5(7) . . . . ?
C5 C6 C7 C8 -1.1(8) . . . . ?
C6 C5 C10 C9 -1.2(8) . . . . ?
C6 C7 C8 C9 -1.6(9) . . . . ?
C6 C7 C8 C11 178.5(6) . . . . ?
C7 C8 C9 C10 2.8(9) . . . . ?
C8 C9 C10 C5 -1.5(8) . . . . ?
C10 C5 C6 C7 2.4(7) . . . . ?
C11 C8 C9 C10 -177.2(6) . . . . ?
C12 N2 C1 N1 -172.1(4) . . . . ?
C12 N2 C1 C2 7.9(7) . . . . ?
C12 C13 C14 C15 -0.3(7) . . . . ?
C13 C12 C17 C16 1.2(7) . . . . ?
C13 C14 C15 C16 1.6(7) . . . . ?
C13 C14 C15 C18 -176.9(5) . . . . ?
C14 C15 C16 C17 -1.4(7) . . . . ?
C15 C16 C17 C12 0.1(7) . . . . ?
C17 C12 C13 C14 -1.0(7) . . . . ?
C18 C15 C16 C17 177.0(5) . . . . ?
C19 N3 C3 N4 -171.7(4) . . . . ?
C19 N3 C3 C4 7.0(6) . . . . ?
C19 C20 C21 C22 0.0(8) . . . . ?
C20 C19 C24 C23 0.1(7) . . . . ?
C20 C21 C22 C23 -0.7(8) . . . . ?
C20 C21 C22 C25 -179.3(5) . . . . ?
C21 C22 C23 C24 1.1(8) . . . . ?
C22 C23 C24 C19 -0.8(8) . . . . ?
C24 C19 C20 C21 0.3(7) . . . . ?
C25 C22 C23 C24 179.7(5) . . . . ?
C26 N4 C3 N3 -167.5(4) . . . . ?
C26 N4 C3 C4 13.8(7) . . . . ?
C26 C27 C28 C29 -0.5(8) . . . . ?
C27 C26 C31 C30 -1.0(7) . . . . ?
C27 C28 C29 C30 -0.1(8) . . . . ?
C27 C28 C29 C32 178.1(5) . . . . ?
C28 C29 C30 C31 0.2(7) . . . . ?
C29 C30 C31 C26 0.4(7) . . . . ?
C31 C26 C27 C28 1.0(7) . . . . ?
C32 C29 C30 C31 -178.1(5) . . . . ?
C33 N5 C37 C36 -1.8(7) . . . . ?
C33 N5 C37 C38 179.1(4) . . . . ?
C33 C34 C35 C36 -1.0(8) . . . . ?
C34 C35 C36 C37 0.5(7) . . . . ?
C34 C35 C36 C43 179.0(5) . . . . ?
C35 C36 C37 N5 0.9(7) . . . . ?
C35 C36 C37 C38 -180.0(4) . . . . ?
C35 C36 C43 C44 179.8(5) . . . . ?
C36 C37 C38 N6 179.6(4) . . . . ?
C36 C37 C38 C39 0.8(7) . . . . ?
C36 C43 C44 C39 -0.2(8) . . . . ?
C37 N5 C33 C34 1.3(7) . . . . ?
C37 C36 C43 C44 -1.7(8) . . . . ?
C37 C38 C39 C40 177.1(4) . . . . ?
C37 C38 C39 C44 -2.7(7) . . . . ?
C38 N6 C42 C41 -1.1(7) . . . . ?
C38 C39 C40 C41 -0.6(7) . . . . ?
C38 C39 C44 C43 2.5(8) . . . . ?
C39 C40 C41 C42 1.8(7) . . . . ?
C40 C39 C44 C43 -177.3(5) . . . . ?
C40 C41 C42 N6 -1.0(7) . . . . ?
C42 N6 C38 C37 -176.3(4) . . . . ?
C42 N6 C38 C39 2.5(7) . . . . ?
C43 C36 C37 N5 -177.7(4) . . . . ?
C43 C36 C37 C38 1.4(7) . . . . ?
C44 C39 C40 C41 179.3(5) . . . . ?
C45 N8 C49 C48 1.4(7) . . . . ?
C45 N8 C49 C50 -176.6(4) . . . . ?
C45 C46 C47 C48 0.7(9) . . . . ?
C46 C47 C48 C49 1.0(9) . . . . ?
C46 C47 C48 C55 -178.9(6) . . . . ?
C47 C48 C49 N8 -2.1(8) . . . . ?
C47 C48 C49 C50 175.8(5) . . . . ?
C47 C48 C55 C56 -178.9(6) . . . . ?
C48 C49 C50 N9 -176.5(4) . . . . ?
C48 C49 C50 C51 3.2(8) . . . . ?
C48 C55 C56 C51 2.9(9) . . . . ?
C49 N8 C45 C46 0.6(8) . . . . ?
C49 C48 C55 C56 1.2(9) . . . . ?
C49 C50 C51 C52 -178.4(5) . . . . ?
C49 C50 C51 C56 0.8(8) . . . . ?
C50 N9 C54 C53 1.2(7) . . . . ?
C50 C51 C52 C53 0.8(8) . . . . ?
C50 C51 C56 C55 -3.9(9) . . . . ?
C51 C52 C53 C54 -1.7(8) . . . . ?
C52 C51 C56 C55 175.2(6) . . . . ?
C52 C53 C54 N9 0.7(8) . . . . ?
C54 N9 C50 C49 177.5(4) . . . . ?
C54 N9 C50 C51 -2.2(7) . . . . ?
C55 C48 C49 N8 177.8(5) . . . . ?
C55 C48 C49 C50 -4.3(8) . . . . ?
C56 C51 C52 C53 -178.4(5) . . . . ?
C4S O1S C5S C6S 177.5(8) . . . . ?
C5S O1S C4S C3S 179.2(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
