# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_s
_audit_block_doi                 10.5517/ccdc.csd.cc2fw0q2
_database_code_depnum_ccdc_archive 'CCDC 2260294'
loop_
_audit_author_name
_audit_author_address
'Xiaohan Zhu'
;SHAANXI NORMAL UNIVERSITY
China
;
_audit_update_record             
;
2023-05-03 deposited with the CCDC.	2023-07-03 downloaded from the CCDC.
;
_audit_creation_date             2023-05-03
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.06.10 svn.r3fa896fb for OlexSys, GUI svn.r6535)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H31 N3 O4 S'
_chemical_formula_sum            'C35 H31 N3 O4 S'
_chemical_formula_weight         589.69
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           170
_space_group_name_H-M_alt        'P 65'
_space_group_name_Hall           'P 65'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'-x, -y, z+1/2'
'y, -x+y, z+1/6'
'x-y, x, z+5/6'

_cell_length_a                   21.8313(6)
_cell_length_b                   21.8313(6)
_cell_length_c                   11.5605(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     4771.6(3)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    9243
_cell_measurement_temperature    255.00
_cell_measurement_theta_max      68.356
_cell_measurement_theta_min      4.678
_shelx_estimated_absorpt_T_max   0.707
_shelx_estimated_absorpt_T_min   0.637
_exptl_absorpt_coefficient_mu    1.241
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6421
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1066 before and 0.0743 after correction.
The Ratio of minimum to maximum transmission is 0.8526.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1860
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_unetI/netI     0.0131
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            149628
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.492
_diffrn_reflns_theta_min         4.483
_diffrn_ambient_temperature      255.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.874
_reflns_Friedel_fraction_full    0.976
_reflns_Friedel_fraction_max     0.969
_reflns_number_gt                5658
_reflns_number_total             5768
_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       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.145
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.031
_refine_ls_abs_structure_details 
;
 Flack x determined using 2601 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.036(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         5768
_refine_ls_number_restraints     350
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0268
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0444P)²+0.5683P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0710
_refine_ls_wR_factor_ref         0.0715
_refine_special_details          ?
_olex2_refinement_description    
;
1. Rigid bond restraints
 S1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
2. Uiso/Uaniso restraints and constraints
S1: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C24(H24), C28(H28), C30(H30), C32(H32), C34(H34), C9(H9), C19(H19),
 C21(H21), C11(H11), C25(H25), C27(H27), C7(H7), C29(H29), C2(H2), C33(H33),
 C17(H17), C35(H35)
4.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C31(H31A,H31B,H31C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.55215(2) 0.59373(2) 0.43951(4) 0.03338(12) Uani 1 1 d . . . . .
O002 O 0.54437(8) 0.52427(7) 0.45067(13) 0.0406(3) Uani 1 1 d . . . . .
O003 O 0.49563(8) 0.59865(9) 0.38549(13) 0.0443(3) Uani 1 1 d . . . . .
N1 N 0.68818(9) 0.63779(9) 0.36401(14) 0.0348(4) Uani 1 1 d . . . . .
O3 O 0.56501(10) 0.38970(8) 0.60191(17) 0.0567(4) Uani 1 1 d . . . . .
O006 O 0.68406(11) 0.46884(10) 0.73177(17) 0.0635(5) Uani 1 1 d . . . . .
N2 N 0.71454(11) 0.61662(10) 0.76037(16) 0.0455(4) Uani 1 1 d . . . . .
C1 C 0.71137(10) 0.54274(10) 0.40564(17) 0.0346(4) Uani 1 1 d . . . . .
H1 H 0.729488 0.524724 0.460233 0.041 Uiso 1 1 calc R U . . .
N4 N 0.59980(10) 0.46311(10) 0.61051(19) 0.0458(4) Uani 1 1 d . . . . .
C6 C 0.70302(10) 0.59626(10) 0.44411(18) 0.0337(4) Uani 1 1 d . . . . .
C8 C 0.69690(11) 0.50805(10) 0.29290(17) 0.0366(4) Uani 1 1 d . . . . .
C10 C 0.70736(10) 0.72029(10) 0.22902(17) 0.0347(4) Uani 1 1 d . . . . .
C12 C 0.69409(12) 0.57597(12) 0.66150(19) 0.0390(4) Uani 1 1 d . . . . .
C14 C 0.63842(10) 0.69655(11) 0.27689(16) 0.0346(4) Uani 1 1 d . . . . .
C16 C 0.71223(10) 0.61905(11) 0.56468(18) 0.0355(4) Uani 1 1 d . . . . .
C18 C 0.73644(11) 0.68319(11) 0.28460(18) 0.0358(4) Uani 1 1 d . . . . .
C20 C 0.74536(11) 0.69086(11) 0.6070(2) 0.0402(4) Uani 1 1 d . . . . .
C22 C 0.56707(10) 0.63133(10) 0.57877(17) 0.0345(4) Uani 1 1 d . . . . .
C24 C 0.84307(13) 0.74802(14) 0.1797(2) 0.0528(6) Uani 1 1 d . . . . .
H24 H 0.888941 0.758477 0.162692 0.063 Uiso 1 1 calc R U . . .
C26 C 0.74522(12) 0.68643(13) 0.7290(2) 0.0458(5) Uani 1 1 d . . . . .
C28 C 0.59949(12) 0.70442(11) 0.59016(19) 0.0408(5) Uani 1 1 d . . . . .
H28 H 0.614334 0.733298 0.525043 0.049 Uiso 1 1 calc R U . . .
C30 C 0.72861(11) 0.46684(11) 0.2688(2) 0.0438(5) Uani 1 1 d . . . . .
H30 H 0.758300 0.463872 0.323416 0.053 Uiso 1 1 calc R U . . .
C32 C 0.60932(13) 0.73346(12) 0.6988(2) 0.0457(5) Uani 1 1 d . . . . .
H32 H 0.631606 0.782367 0.706468 0.055 Uiso 1 1 calc R U . . .
C34 C 0.77409(13) 0.75754(13) 0.5551(2) 0.0513(5) Uani 1 1 d . . . . .
H34 H 0.775678 0.761800 0.474995 0.062 Uiso 1 1 calc R U . . .
C36 C 0.62892(10) 0.64673(10) 0.35887(16) 0.0320(4) Uani 1 1 d . . . . .
C9 C 0.71633(14) 0.43093(12) 0.1657(2) 0.0539(6) Uani 1 1 d . . . . .
H9 H 0.738647 0.405024 0.150251 0.065 Uiso 1 1 calc R U . . .
C19 C 0.80483(12) 0.69700(13) 0.2611(2) 0.0483(5) Uani 1 1 d . . . . .
H19 H 0.823852 0.672721 0.298929 0.058 Uiso 1 1 calc R U . . .
C5 C 0.59009(12) 0.72308(13) 0.2407(2) 0.0434(5) Uani 1 1 d . . . . .
H5A H 0.614766 0.762571 0.189305 0.065 Uiso 1 1 calc R U . . .
H5B H 0.574758 0.737691 0.307724 0.065 Uiso 1 1 calc R U . . .
H5C H 0.549708 0.686007 0.201694 0.065 Uiso 1 1 calc R U . . .
C21 C 0.65095(12) 0.50974(14) 0.2107(2) 0.0483(5) Uani 1 1 d . . . . .
H21 H 0.629045 0.536181 0.224914 0.058 Uiso 1 1 calc R U . . .
C11 C 0.81495(13) 0.78449(13) 0.1218(2) 0.0499(5) Uani 1 1 d . . . . .
H11 H 0.842133 0.818107 0.066449 0.060 Uiso 1 1 calc R U . . .
C23 C 0.65952(12) 0.49730(12) 0.6715(2) 0.0445(5) Uani 1 1 d . . . . .
C3 C 0.58686(12) 0.69172(13) 0.79705(19) 0.0453(5) Uani 1 1 d . . . . .
C25 C 0.54380(11) 0.58830(12) 0.6755(2) 0.0413(5) Uani 1 1 d . . . . .
H25 H 0.521823 0.539409 0.667973 0.050 Uiso 1 1 calc R U . . .
C13 C 0.59856(17) 0.72453(17) 0.9153(2) 0.0643(7) Uani 1 1 d . . . . .
H13A H 0.645674 0.764275 0.920130 0.096 Uiso 1 1 calc R U . . .
H13B H 0.592435 0.690194 0.972806 0.096 Uiso 1 1 calc R U . . .
H13C H 0.565025 0.740046 0.928383 0.096 Uiso 1 1 calc R U . . .
C27 C 0.77170(15) 0.74634(16) 0.7991(2) 0.0624(7) Uani 1 1 d . . . . .
H27 H 0.771555 0.742816 0.879248 0.075 Uiso 1 1 calc R U . . .
C7 C 0.67080(14) 0.43342(14) 0.0852(2) 0.0596(7) Uani 1 1 d . . . . .
H7 H 0.662335 0.409058 0.015655 0.072 Uiso 1 1 calc R U . . .
C29 C 0.74766(12) 0.77161(12) 0.14524(18) 0.0431(5) Uani 1 1 d . . . . .
H29 H 0.729289 0.796238 0.106614 0.052 Uiso 1 1 calc R U . . .
C15 C 0.59599(18) 0.36892(14) 0.5126(3) 0.0673(8) Uani 1 1 d . . . . .
H15A H 0.591056 0.387156 0.439744 0.101 Uiso 1 1 calc R U . . .
H15B H 0.572502 0.318234 0.508894 0.101 Uiso 1 1 calc R U . . .
H15C H 0.645260 0.387379 0.528931 0.101 Uiso 1 1 calc R U . . .
C31 C 0.69885(18) 0.59068(18) 0.8789(2) 0.0629(7) Uani 1 1 d . . . . .
H31A H 0.674084 0.610860 0.917333 0.094 Uiso 1 1 calc R U . . .
H31B H 0.742209 0.603999 0.919166 0.094 Uiso 1 1 calc R U . . .
H31C H 0.669911 0.540074 0.878457 0.094 Uiso 1 1 calc R U . . .
C2 C 0.63771(13) 0.47239(14) 0.1083(2) 0.0558(6) Uani 1 1 d . . . . .
H2 H 0.606484 0.473361 0.054639 0.067 Uiso 1 1 calc R U . . .
C33 C 0.55371(13) 0.61906(13) 0.7836(2) 0.0467(5) Uani 1 1 d . . . . .
H33 H 0.537735 0.590248 0.848743 0.056 Uiso 1 1 calc R U . . .
C17 C 0.80002(17) 0.81686(15) 0.6242(3) 0.0689(7) Uani 1 1 d . . . . .
H17 H 0.819018 0.861319 0.590274 0.083 Uiso 1 1 calc R U . . .
C35 C 0.79797(18) 0.81069(16) 0.7453(3) 0.0748(8) Uani 1 1 d . . . . .
H35 H 0.814866 0.851301 0.790264 0.090 Uiso 1 1 calc R U . . .
H4 H 0.5865(14) 0.4817(14) 0.560(3) 0.049(7) Uiso 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
S1 O002 1.4447(14) . ?
S1 O003 1.4342(15) . ?
S1 C22 1.762(2) . ?
S1 C36 1.7544(19) . ?
N1 C6 1.441(2) . ?
N1 C18 1.375(3) . ?
N1 C36 1.403(2) . ?
O3 N4 1.392(2) . ?
O3 C15 1.427(3) . ?
O006 C23 1.221(3) . ?
N2 C12 1.377(3) . ?
N2 C26 1.372(3) . ?
N2 C31 1.457(3) . ?
C1 H1 0.9300 . ?
C1 C6 1.345(3) . ?
C1 C8 1.460(3) . ?
N4 C23 1.334(3) . ?
N4 H4 0.84(3) . ?
C6 C16 1.460(3) . ?
C8 C30 1.410(3) . ?
C8 C21 1.395(3) . ?
C10 C14 1.435(3) . ?
C10 C18 1.409(3) . ?
C10 C29 1.408(3) . ?
C12 C16 1.386(3) . ?
C12 C23 1.495(3) . ?
C14 C36 1.378(3) . ?
C14 C5 1.495(3) . ?
C16 C20 1.444(3) . ?
C18 C19 1.394(3) . ?
C20 C26 1.415(3) . ?
C20 C34 1.399(3) . ?
C22 C28 1.391(3) . ?
C22 C25 1.383(3) . ?
C24 H24 0.9300 . ?
C24 C19 1.376(3) . ?
C24 C11 1.395(4) . ?
C26 C27 1.394(3) . ?
C28 H28 0.9300 . ?
C28 C32 1.375(3) . ?
C30 H30 0.9300 . ?
C30 C9 1.377(3) . ?
C32 H32 0.9300 . ?
C32 C3 1.383(3) . ?
C34 H34 0.9300 . ?
C34 C17 1.379(4) . ?
C9 H9 0.9300 . ?
C9 C7 1.382(4) . ?
C19 H19 0.9300 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C21 H21 0.9300 . ?
C21 C2 1.384(4) . ?
C11 H11 0.9300 . ?
C11 C29 1.377(3) . ?
C3 C13 1.505(3) . ?
C3 C33 1.384(4) . ?
C25 H25 0.9300 . ?
C25 C33 1.384(3) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C27 H27 0.9300 . ?
C27 C35 1.372(5) . ?
C7 H7 0.9300 . ?
C7 C2 1.390(4) . ?
C29 H29 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C2 H2 0.9300 . ?
C33 H33 0.9300 . ?
C17 H17 0.9300 . ?
C17 C35 1.406(5) . ?
C35 H35 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
O002 S1 C22 107.75(9) . . ?
O002 S1 C36 108.17(9) . . ?
O003 S1 O002 117.62(9) . . ?
O003 S1 C22 109.18(9) . . ?
O003 S1 C36 107.05(9) . . ?
C36 S1 C22 106.56(9) . . ?
C18 N1 C6 123.37(16) . . ?
C18 N1 C36 107.40(15) . . ?
C36 N1 C6 128.87(16) . . ?
N4 O3 C15 110.19(18) . . ?
C12 N2 C31 126.4(2) . . ?
C26 N2 C12 108.52(19) . . ?
C26 N2 C31 124.7(2) . . ?
C6 C1 H1 114.5 . . ?
C6 C1 C8 131.10(19) . . ?
C8 C1 H1 114.5 . . ?
O3 N4 H4 112.7(19) . . ?
C23 N4 O3 119.99(19) . . ?
C23 N4 H4 124.9(18) . . ?
N1 C6 C16 115.79(16) . . ?
C1 C6 N1 120.30(19) . . ?
C1 C6 C16 123.81(18) . . ?
C30 C8 C1 117.33(19) . . ?
C21 C8 C1 124.46(19) . . ?
C21 C8 C30 118.1(2) . . ?
C18 C10 C14 108.00(18) . . ?
C29 C10 C14 132.68(19) . . ?
C29 C10 C18 119.29(19) . . ?
N2 C12 C16 110.01(19) . . ?
N2 C12 C23 119.39(19) . . ?
C16 C12 C23 130.6(2) . . ?
C10 C14 C5 124.60(19) . . ?
C36 C14 C10 105.49(17) . . ?
C36 C14 C5 129.91(18) . . ?
C12 C16 C6 126.57(18) . . ?
C12 C16 C20 106.35(18) . . ?
C20 C16 C6 127.01(19) . . ?
N1 C18 C10 108.40(17) . . ?
N1 C18 C19 129.63(19) . . ?
C19 C18 C10 121.9(2) . . ?
C26 C20 C16 106.29(19) . . ?
C34 C20 C16 134.8(2) . . ?
C34 C20 C26 118.9(2) . . ?
C28 C22 S1 119.37(16) . . ?
C25 C22 S1 120.17(16) . . ?
C25 C22 C28 120.39(19) . . ?
C19 C24 H24 119.1 . . ?
C19 C24 C11 121.9(2) . . ?
C11 C24 H24 119.1 . . ?
N2 C26 C20 108.82(19) . . ?
N2 C26 C27 129.2(2) . . ?
C27 C26 C20 122.0(2) . . ?
C22 C28 H28 120.4 . . ?
C32 C28 C22 119.2(2) . . ?
C32 C28 H28 120.4 . . ?
C8 C30 H30 119.5 . . ?
C9 C30 C8 121.1(2) . . ?
C9 C30 H30 119.5 . . ?
C28 C32 H32 119.2 . . ?
C28 C32 C3 121.6(2) . . ?
C3 C32 H32 119.2 . . ?
C20 C34 H34 120.4 . . ?
C17 C34 C20 119.3(3) . . ?
C17 C34 H34 120.4 . . ?
N1 C36 S1 121.94(14) . . ?
C14 C36 S1 127.10(15) . . ?
C14 C36 N1 110.71(16) . . ?
C30 C9 H9 120.0 . . ?
C30 C9 C7 120.0(2) . . ?
C7 C9 H9 120.0 . . ?
C18 C19 H19 121.3 . . ?
C24 C19 C18 117.3(2) . . ?
C24 C19 H19 121.3 . . ?
C14 C5 H5A 109.5 . . ?
C14 C5 H5B 109.5 . . ?
C14 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C8 C21 H21 119.7 . . ?
C2 C21 C8 120.5(2) . . ?
C2 C21 H21 119.7 . . ?
C24 C11 H11 119.4 . . ?
C29 C11 C24 121.2(2) . . ?
C29 C11 H11 119.4 . . ?
O006 C23 N4 124.8(2) . . ?
O006 C23 C12 122.0(2) . . ?
N4 C23 C12 113.12(19) . . ?
C32 C3 C13 120.8(2) . . ?
C32 C3 C33 118.2(2) . . ?
C33 C3 C13 121.0(2) . . ?
C22 C25 H25 120.5 . . ?
C22 C25 C33 119.0(2) . . ?
C33 C25 H25 120.5 . . ?
C3 C13 H13A 109.5 . . ?
C3 C13 H13B 109.5 . . ?
C3 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C26 C27 H27 121.2 . . ?
C35 C27 C26 117.6(3) . . ?
C35 C27 H27 121.2 . . ?
C9 C7 H7 120.1 . . ?
C9 C7 C2 119.9(2) . . ?
C2 C7 H7 120.1 . . ?
C10 C29 H29 120.8 . . ?
C11 C29 C10 118.4(2) . . ?
C11 C29 H29 120.8 . . ?
O3 C15 H15A 109.5 . . ?
O3 C15 H15B 109.5 . . ?
O3 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N2 C31 H31A 109.5 . . ?
N2 C31 H31B 109.5 . . ?
N2 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C21 C2 C7 120.4(3) . . ?
C21 C2 H2 119.8 . . ?
C7 C2 H2 119.8 . . ?
C3 C33 H33 119.2 . . ?
C25 C33 C3 121.5(2) . . ?
C25 C33 H33 119.2 . . ?
C34 C17 H17 119.7 . . ?
C34 C17 C35 120.5(3) . . ?
C35 C17 H17 119.7 . . ?
C27 C35 C17 121.8(3) . . ?
C27 C35 H35 119.1 . . ?
C17 C35 H35 119.1 . . ?

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
S1 C22 C28 C32 178.25(18) . . . . ?
S1 C22 C25 C33 -177.49(17) . . . . ?
O002 S1 C22 C28 158.33(16) . . . . ?
O002 S1 C22 C25 -24.60(19) . . . . ?
O002 S1 C36 N1 -32.19(18) . . . . ?
O002 S1 C36 C14 141.62(17) . . . . ?
O003 S1 C22 C28 -72.86(18) . . . . ?
O003 S1 C22 C25 104.20(18) . . . . ?
O003 S1 C36 N1 -159.86(15) . . . . ?
O003 S1 C36 C14 14.0(2) . . . . ?
N1 C6 C16 C12 147.29(19) . . . . ?
N1 C6 C16 C20 -36.3(3) . . . . ?
N1 C18 C19 C24 -177.0(2) . . . . ?
O3 N4 C23 O006 -7.5(4) . . . . ?
O3 N4 C23 C12 173.81(19) . . . . ?
N2 C12 C16 C6 176.38(19) . . . . ?
N2 C12 C16 C20 -0.6(2) . . . . ?
N2 C12 C23 O006 -48.5(3) . . . . ?
N2 C12 C23 N4 130.2(2) . . . . ?
N2 C26 C27 C35 -178.0(3) . . . . ?
C1 C6 C16 C12 -36.4(3) . . . . ?
C1 C6 C16 C20 140.0(2) . . . . ?
C1 C8 C30 C9 178.38(19) . . . . ?
C1 C8 C21 C2 -176.8(2) . . . . ?
C6 N1 C18 C10 -174.04(17) . . . . ?
C6 N1 C18 C19 2.5(3) . . . . ?
C6 N1 C36 S1 -11.6(3) . . . . ?
C6 N1 C36 C14 173.71(19) . . . . ?
C6 C1 C8 C30 163.1(2) . . . . ?
C6 C1 C8 C21 -20.7(3) . . . . ?
C6 C16 C20 C26 -176.9(2) . . . . ?
C6 C16 C20 C34 4.0(4) . . . . ?
C8 C1 C6 N1 -11.6(3) . . . . ?
C8 C1 C6 C16 172.22(19) . . . . ?
C8 C30 C9 C7 -1.7(3) . . . . ?
C8 C21 C2 C7 -0.9(4) . . . . ?
C10 C14 C36 S1 -174.83(14) . . . . ?
C10 C14 C36 N1 -0.4(2) . . . . ?
C10 C18 C19 C24 -0.9(3) . . . . ?
C12 N2 C26 C20 -0.8(3) . . . . ?
C12 N2 C26 C27 177.7(3) . . . . ?
C12 C16 C20 C26 0.1(2) . . . . ?
C12 C16 C20 C34 -179.1(3) . . . . ?
C14 C10 C18 N1 0.1(2) . . . . ?
C14 C10 C18 C19 -176.8(2) . . . . ?
C14 C10 C29 C11 176.9(2) . . . . ?
C16 C12 C23 O006 129.8(3) . . . . ?
C16 C12 C23 N4 -51.5(3) . . . . ?
C16 C20 C26 N2 0.4(2) . . . . ?
C16 C20 C26 C27 -178.2(2) . . . . ?
C16 C20 C34 C17 177.7(3) . . . . ?
C18 N1 C6 C1 -68.9(3) . . . . ?
C18 N1 C6 C16 107.6(2) . . . . ?
C18 N1 C36 S1 175.26(14) . . . . ?
C18 N1 C36 C14 0.5(2) . . . . ?
C18 C10 C14 C36 0.2(2) . . . . ?
C18 C10 C14 C5 -179.87(19) . . . . ?
C18 C10 C29 C11 -1.0(3) . . . . ?
C20 C26 C27 C35 0.3(4) . . . . ?
C20 C34 C17 C35 0.2(5) . . . . ?
C22 S1 C36 N1 83.42(17) . . . . ?
C22 S1 C36 C14 -102.77(18) . . . . ?
C22 C28 C32 C3 -0.9(4) . . . . ?
C22 C25 C33 C3 -0.6(3) . . . . ?
C24 C11 C29 C10 -0.3(4) . . . . ?
C26 N2 C12 C16 0.9(2) . . . . ?
C26 N2 C12 C23 179.47(19) . . . . ?
C26 C20 C34 C17 -1.4(4) . . . . ?
C26 C27 C35 C17 -1.5(5) . . . . ?
C28 C22 C25 C33 -0.5(3) . . . . ?
C28 C32 C3 C13 179.6(2) . . . . ?
C28 C32 C3 C33 -0.1(4) . . . . ?
C30 C8 C21 C2 -0.6(3) . . . . ?
C30 C9 C7 C2 0.2(4) . . . . ?
C32 C3 C33 C25 0.9(3) . . . . ?
C34 C20 C26 N2 179.7(2) . . . . ?
C34 C20 C26 C27 1.1(4) . . . . ?
C34 C17 C35 C27 1.3(5) . . . . ?
C36 S1 C22 C28 42.43(18) . . . . ?
C36 S1 C22 C25 -140.50(17) . . . . ?
C36 N1 C6 C1 118.9(2) . . . . ?
C36 N1 C6 C16 -64.6(3) . . . . ?
C36 N1 C18 C10 -0.4(2) . . . . ?
C36 N1 C18 C19 176.2(2) . . . . ?
C9 C7 C2 C21 1.1(4) . . . . ?
C19 C24 C11 C29 1.0(4) . . . . ?
C5 C14 C36 S1 5.2(3) . . . . ?
C5 C14 C36 N1 179.6(2) . . . . ?
C21 C8 C30 C9 1.9(3) . . . . ?
C11 C24 C19 C18 -0.4(4) . . . . ?
C23 C12 C16 C6 -2.0(4) . . . . ?
C23 C12 C16 C20 -179.0(2) . . . . ?
C25 C22 C28 C32 1.2(3) . . . . ?
C13 C3 C33 C25 -178.8(2) . . . . ?
C29 C10 C14 C36 -177.8(2) . . . . ?
C29 C10 C14 C5 2.1(4) . . . . ?
C29 C10 C18 N1 178.48(18) . . . . ?
C29 C10 C18 C19 1.6(3) . . . . ?
C15 O3 N4 C23 -83.1(3) . . . . ?
C31 N2 C12 C16 173.8(2) . . . . ?
C31 N2 C12 C23 -7.6(3) . . . . ?
C31 N2 C26 C20 -173.8(2) . . . . ?
C31 N2 C26 C27 4.6(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 -0.310 385.0 77.1 ?
2 0.011 0.428 0.419 16.5 0.0 ?
3 -0.011 0.572 0.919 16.5 0.0 ?
4 0.228 0.553 0.068 10.8 0.0 ?
5 0.325 0.772 0.401 10.8 0.0 ?
6 0.428 0.418 0.586 16.5 0.0 ?
7 0.418 -0.011 0.752 16.5 0.0 ?
8 0.447 0.675 0.735 10.8 0.0 ?
9 0.553 0.325 0.235 10.8 0.0 ?
10 0.572 0.582 0.086 16.5 0.0 ?
11 0.582 0.011 0.252 16.5 0.0 ?
12 0.675 0.228 0.901 10.8 0.0 ?
13 0.772 0.447 0.568 10.8 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_s_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2243043'
loop_
_audit_author_name
_audit_author_address
'Xiaohan Zhu'
;SHAANXI NORMAL UNIVERSITY
China
;
_audit_update_record             
;
2023-02-19 deposited with the CCDC.	2023-07-03 downloaded from the CCDC.
;
_audit_creation_date             2022-11-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H33 N O3 S'
_chemical_formula_sum            'C34 H33 N O3 S'
_chemical_formula_weight         535.67
_chemical_absolute_configuration ad
_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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_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'

_cell_length_a                   9.1729(4)
_cell_length_b                   15.6495(7)
_cell_length_c                   19.8440(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2848.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9891
_cell_measurement_temperature    200.00
_cell_measurement_theta_max      68.204
_cell_measurement_theta_min      3.597
_shelx_estimated_absorpt_T_max   0.882
_shelx_estimated_absorpt_T_min   0.628
_exptl_absorpt_coefficient_mu    1.282
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6768
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0945 before and 0.0776 after correction.
The Ratio of minimum to maximum transmission is 0.8987.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            44830
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.202
_diffrn_reflns_theta_min         3.597
_diffrn_ambient_temperature      200.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.763
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                5013
_reflns_number_total             5193
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.527
_refine_diff_density_min         -0.183
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details 
;
 Flack x determined using 2104 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.038(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         5193
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0424
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0787P)²+0.7543P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1180
_refine_ls_wR_factor_ref         0.1191
_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, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C18(H18), C20(H20), C26(H26), C28(H28), C30(H30), C32(H32),
 C34(H34), C17(H17), C9(H9), C21(H21), C11(H11), C23(H23), C3(H3), C25(H25),
 C13(H13), C27(H27)
2.b Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C15(H15A,H15B,H15C), C31(H31A,H31B,H31C), C2(H2A,H2B,
 H2C), C33(H33A,H33B,H33C)
2.c Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_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
S1 S 0.72078(8) 0.45269(5) 0.74509(3) 0.03369(19) Uani 1 1 d . . . . .
O1 O 0.8233(2) 0.51982(15) 0.73230(12) 0.0431(5) Uani 1 1 d . . . . .
O3 O 0.6807(3) 0.43418(17) 0.81413(10) 0.0458(6) Uani 1 1 d . . . . .
O2 O 0.7277(3) 0.51692(14) 0.44439(10) 0.0449(6) Uani 1 1 d . . . . .
H2 H 0.741073 0.536145 0.405355 0.067 Uiso 1 1 calc R U . . .
N1 N 0.5394(3) 0.50261(15) 0.63906(11) 0.0283(5) Uani 1 1 d . . . . .
C1 C 0.7533(3) 0.57993(19) 0.49043(13) 0.0333(6) Uani 1 1 d . . . . .
C4 C 0.7063(3) 0.56801(17) 0.55786(13) 0.0275(5) Uani 1 1 d . . . . .
C6 C 0.6347(3) 0.48910(18) 0.58212(13) 0.0281(6) Uani 1 1 d . . . . .
C8 C 0.7958(3) 0.71322(19) 0.58502(14) 0.0330(6) Uani 1 1 d . . . . .
C10 C 0.7284(3) 0.63663(18) 0.60253(13) 0.0308(6) Uani 1 1 d . . . . .
H10 H 0.695225 0.630292 0.647603 0.037 Uiso 1 1 calc R U . . .
C12 C 0.3234(3) 0.52109(19) 0.69327(15) 0.0349(6) Uani 1 1 d . . . . .
C14 C 0.5553(3) 0.47847(19) 0.70588(13) 0.0304(6) Uani 1 1 d . . . . .
C16 C 0.7868(3) 0.3580(2) 0.70870(14) 0.0363(6) Uani 1 1 d . . . . .
C18 C 0.8187(4) 0.6563(2) 0.47195(15) 0.0395(7) Uani 1 1 d . . . . .
H18 H 0.848754 0.664167 0.426559 0.047 Uiso 1 1 calc R U . . .
C20 C 0.8412(4) 0.7212(2) 0.51791(16) 0.0402(7) Uani 1 1 d . . . . .
H20 H 0.888231 0.772231 0.503769 0.048 Uiso 1 1 calc R U . . .
C22 C 0.3968(3) 0.52994(18) 0.63111(15) 0.0309(6) Uani 1 1 d . . . . .
C24 C 0.5700(4) 0.3299(2) 0.57023(14) 0.0369(7) Uani 1 1 d . . . . .
C26 C 0.4270(3) 0.4888(2) 0.74004(14) 0.0368(6) Uani 1 1 d . . . . .
H26 H 0.410348 0.476710 0.786316 0.044 Uiso 1 1 calc R U . . .
C28 C 0.7205(4) 0.2812(2) 0.72328(16) 0.0425(7) Uani 1 1 d . . . . .
H28 H 0.638488 0.279350 0.752470 0.051 Uiso 1 1 calc R U . . .
C30 C 0.3291(4) 0.5608(2) 0.57361(16) 0.0395(7) Uani 1 1 d . . . . .
H30 H 0.380253 0.566482 0.532233 0.047 Uiso 1 1 calc R U . . .
C32 C 0.9070(4) 0.3622(2) 0.66620(17) 0.0436(7) Uani 1 1 d . . . . .
H32 H 0.950730 0.415434 0.655367 0.052 Uiso 1 1 calc R U . . .
C34 C 0.6234(5) 0.2569(2) 0.53893(17) 0.0462(8) Uani 1 1 d . . . . .
H34 H 0.704930 0.262053 0.509705 0.055 Uiso 1 1 calc R U . . .
C17 C 0.1750(3) 0.5406(2) 0.69651(18) 0.0432(7) Uani 1 1 d . . . . .
H17 H 0.121688 0.532362 0.737030 0.052 Uiso 1 1 calc R U . . .
C9 C 0.6449(3) 0.41139(19) 0.55447(14) 0.0329(6) Uani 1 1 d . . . . .
H9 H 0.712205 0.407789 0.518206 0.039 Uiso 1 1 calc R U . . .
C19 C 0.8197(4) 0.7861(2) 0.63538(16) 0.0421(7) Uani 1 1 d . . . . .
C5 C 0.8987(5) 0.2086(2) 0.65381(19) 0.0526(9) Uani 1 1 d . . . . .
C21 C 0.1078(4) 0.5721(2) 0.6398(2) 0.0475(8) Uani 1 1 d . . . . .
H21 H 0.007406 0.586939 0.641723 0.057 Uiso 1 1 calc R U . . .
C11 C 0.4478(4) 0.3210(2) 0.61245(16) 0.0406(7) Uani 1 1 d . . . . .
H11 H 0.407253 0.369692 0.633965 0.049 Uiso 1 1 calc R U . . .
C23 C 0.7742(5) 0.2070(2) 0.69514(19) 0.0534(9) Uani 1 1 d . . . . .
H23 H 0.726640 0.154164 0.703787 0.064 Uiso 1 1 calc R U . . .
C3 C 0.1844(4) 0.5829(2) 0.5791(2) 0.0485(8) Uani 1 1 d . . . . .
H3 H 0.135262 0.605875 0.541085 0.058 Uiso 1 1 calc R U . . .
C25 C 0.9611(4) 0.2866(3) 0.64010(19) 0.0505(8) Uani 1 1 d . . . . .
H25 H 1.044410 0.288677 0.611687 0.061 Uiso 1 1 calc R U . . .
C13 C 0.4431(5) 0.1702(2) 0.59190(19) 0.0526(9) Uani 1 1 d . . . . .
H13 H 0.399885 0.116081 0.600365 0.063 Uiso 1 1 calc R U . . .
C27 C 0.3870(4) 0.2415(2) 0.62260(19) 0.0479(8) Uani 1 1 d . . . . .
H27 H 0.304771 0.236034 0.651382 0.057 Uiso 1 1 calc R U . . .
C7 C 0.5614(5) 0.1756(2) 0.54881(19) 0.0522(9) Uani 1 1 d . . . . .
C29 C 0.6197(7) 0.0982(3) 0.5138(3) 0.0759(14) Uani 1 1 d . . . . .
H29A H 0.547882 0.077692 0.480970 0.114 Uiso 1 1 calc R U . . .
H29B H 0.639009 0.053238 0.546981 0.114 Uiso 1 1 calc R U . . .
H29C H 0.710411 0.112888 0.490400 0.114 Uiso 1 1 calc R U . . .
C15 C 0.7414(6) 0.8664(3) 0.6108(2) 0.0674(12) Uani 1 1 d . . . . .
H15A H 0.780691 0.883300 0.566862 0.101 Uiso 1 1 calc R U . . .
H15B H 0.756418 0.912771 0.643267 0.101 Uiso 1 1 calc R U . . .
H15C H 0.636893 0.854633 0.606538 0.101 Uiso 1 1 calc R U . . .
C31 C 0.9602(7) 0.1270(3) 0.6251(3) 0.0815(15) Uani 1 1 d . . . . .
H31A H 1.052309 0.113368 0.647641 0.122 Uiso 1 1 calc R U . . .
H31B H 0.977498 0.134205 0.576664 0.122 Uiso 1 1 calc R U . . .
H31C H 0.890634 0.080300 0.632200 0.122 Uiso 1 1 calc R U . . .
C2 C 0.7744(9) 0.7643(3) 0.7051(2) 0.0886(19) Uani 1 1 d . . . . .
H2A H 0.669808 0.751603 0.705747 0.133 Uiso 1 1 calc R U . . .
H2B H 0.794657 0.812647 0.734997 0.133 Uiso 1 1 calc R U . . .
H2C H 0.828922 0.714074 0.720514 0.133 Uiso 1 1 calc R U . . .
C33 C 0.9837(6) 0.8096(4) 0.6372(3) 0.0852(16) Uani 1 1 d . . . . .
H33A H 1.039792 0.760761 0.654064 0.128 Uiso 1 1 calc R U . . .
H33B H 0.998348 0.858720 0.667052 0.128 Uiso 1 1 calc R U . . .
H33C H 1.016683 0.824084 0.591648 0.128 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
S1 O1 1.433(2) . ?
S1 O3 1.448(2) . ?
S1 C14 1.753(3) . ?
S1 C16 1.756(3) . ?
O2 H2 0.8400 . ?
O2 C1 1.365(4) . ?
N1 C6 1.444(3) . ?
N1 C14 1.386(3) . ?
N1 C22 1.385(4) . ?
C1 C4 1.418(4) . ?
C1 C18 1.387(4) . ?
C4 C6 1.479(4) . ?
C4 C10 1.407(4) . ?
C6 C9 1.338(4) . ?
C8 C10 1.393(4) . ?
C8 C20 1.401(4) . ?
C8 C19 1.533(4) . ?
C10 H10 0.9500 . ?
C12 C22 1.412(4) . ?
C12 C26 1.421(4) . ?
C12 C17 1.397(5) . ?
C14 C26 1.367(4) . ?
C16 C28 1.378(5) . ?
C16 C32 1.390(5) . ?
C18 H18 0.9500 . ?
C18 C20 1.381(5) . ?
C20 H20 0.9500 . ?
C22 C30 1.386(4) . ?
C24 C34 1.390(5) . ?
C24 C9 1.482(4) . ?
C24 C11 1.406(5) . ?
C26 H26 0.9500 . ?
C28 H28 0.9500 . ?
C28 C23 1.380(5) . ?
C30 H30 0.9500 . ?
C30 C3 1.376(5) . ?
C32 H32 0.9500 . ?
C32 C25 1.383(5) . ?
C34 H34 0.9500 . ?
C34 C7 1.407(5) . ?
C17 H17 0.9500 . ?
C17 C21 1.374(5) . ?
C9 H9 0.9500 . ?
C19 C15 1.527(5) . ?
C19 C2 1.484(5) . ?
C19 C33 1.549(6) . ?
C5 C23 1.406(6) . ?
C5 C25 1.375(6) . ?
C5 C31 1.509(6) . ?
C21 H21 0.9500 . ?
C21 C3 1.405(6) . ?
C11 H11 0.9500 . ?
C11 C27 1.377(5) . ?
C23 H23 0.9500 . ?
C3 H3 0.9500 . ?
C25 H25 0.9500 . ?
C13 H13 0.9500 . ?
C13 C27 1.372(6) . ?
C13 C7 1.384(6) . ?
C27 H27 0.9500 . ?
C7 C29 1.496(6) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 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
O1 S1 O3 118.75(14) . . ?
O1 S1 C14 108.73(13) . . ?
O1 S1 C16 108.63(15) . . ?
O3 S1 C14 104.26(13) . . ?
O3 S1 C16 107.93(15) . . ?
C14 S1 C16 108.06(14) . . ?
C1 O2 H2 109.5 . . ?
C14 N1 C6 130.2(2) . . ?
C22 N1 C6 121.9(2) . . ?
C22 N1 C14 107.0(2) . . ?
O2 C1 C4 119.0(3) . . ?
O2 C1 C18 121.4(2) . . ?
C18 C1 C4 119.6(3) . . ?
C1 C4 C6 123.5(2) . . ?
C10 C4 C1 116.8(3) . . ?
C10 C4 C6 119.7(2) . . ?
N1 C6 C4 113.7(2) . . ?
C9 C6 N1 119.8(3) . . ?
C9 C6 C4 126.5(2) . . ?
C10 C8 C20 116.5(3) . . ?
C10 C8 C19 122.8(3) . . ?
C20 C8 C19 120.7(3) . . ?
C4 C10 H10 117.9 . . ?
C8 C10 C4 124.3(3) . . ?
C8 C10 H10 117.9 . . ?
C22 C12 C26 106.7(3) . . ?
C17 C12 C22 118.9(3) . . ?
C17 C12 C26 134.4(3) . . ?
N1 C14 S1 125.3(2) . . ?
C26 C14 S1 123.5(2) . . ?
C26 C14 N1 110.6(2) . . ?
C28 C16 S1 119.9(2) . . ?
C28 C16 C32 121.2(3) . . ?
C32 C16 S1 118.9(3) . . ?
C1 C18 H18 119.2 . . ?
C20 C18 C1 121.6(3) . . ?
C20 C18 H18 119.2 . . ?
C8 C20 H20 119.4 . . ?
C18 C20 C8 121.2(3) . . ?
C18 C20 H20 119.4 . . ?
N1 C22 C12 108.7(2) . . ?
N1 C22 C30 128.6(3) . . ?
C30 C22 C12 122.7(3) . . ?
C34 C24 C9 116.8(3) . . ?
C34 C24 C11 117.7(3) . . ?
C11 C24 C9 125.5(3) . . ?
C12 C26 H26 126.5 . . ?
C14 C26 C12 107.1(3) . . ?
C14 C26 H26 126.5 . . ?
C16 C28 H28 120.3 . . ?
C16 C28 C23 119.5(3) . . ?
C23 C28 H28 120.3 . . ?
C22 C30 H30 121.5 . . ?
C3 C30 C22 117.0(3) . . ?
C3 C30 H30 121.5 . . ?
C16 C32 H32 120.9 . . ?
C25 C32 C16 118.2(3) . . ?
C25 C32 H32 120.9 . . ?
C24 C34 H34 118.7 . . ?
C24 C34 C7 122.6(3) . . ?
C7 C34 H34 118.7 . . ?
C12 C17 H17 120.7 . . ?
C21 C17 C12 118.6(3) . . ?
C21 C17 H17 120.7 . . ?
C6 C9 C24 131.6(3) . . ?
C6 C9 H9 114.2 . . ?
C24 C9 H9 114.2 . . ?
C8 C19 C33 109.3(3) . . ?
C15 C19 C8 109.7(3) . . ?
C15 C19 C33 105.6(4) . . ?
C2 C19 C8 113.3(3) . . ?
C2 C19 C15 110.8(4) . . ?
C2 C19 C33 107.7(4) . . ?
C23 C5 C31 120.5(4) . . ?
C25 C5 C23 118.0(3) . . ?
C25 C5 C31 121.4(4) . . ?
C17 C21 H21 119.3 . . ?
C17 C21 C3 121.3(3) . . ?
C3 C21 H21 119.3 . . ?
C24 C11 H11 120.0 . . ?
C27 C11 C24 120.0(3) . . ?
C27 C11 H11 120.0 . . ?
C28 C23 C5 120.7(3) . . ?
C28 C23 H23 119.7 . . ?
C5 C23 H23 119.7 . . ?
C30 C3 C21 121.4(3) . . ?
C30 C3 H3 119.3 . . ?
C21 C3 H3 119.3 . . ?
C32 C25 H25 118.8 . . ?
C5 C25 C32 122.3(4) . . ?
C5 C25 H25 118.8 . . ?
C27 C13 H13 119.4 . . ?
C27 C13 C7 121.2(3) . . ?
C7 C13 H13 119.4 . . ?
C11 C27 H27 119.4 . . ?
C13 C27 C11 121.2(3) . . ?
C13 C27 H27 119.4 . . ?
C34 C7 C29 121.5(4) . . ?
C13 C7 C34 117.3(3) . . ?
C13 C7 C29 121.2(4) . . ?
C7 C29 H29A 109.5 . . ?
C7 C29 H29B 109.5 . . ?
C7 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C19 C15 H15A 109.5 . . ?
C19 C15 H15B 109.5 . . ?
C19 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C5 C31 H31A 109.5 . . ?
C5 C31 H31B 109.5 . . ?
C5 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C19 C2 H2A 109.5 . . ?
C19 C2 H2B 109.5 . . ?
C19 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C19 C33 H33A 109.5 . . ?
C19 C33 H33B 109.5 . . ?
C19 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 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
S1 C14 C26 C12 171.7(2) . . . . ?
S1 C16 C28 C23 -179.2(3) . . . . ?
S1 C16 C32 C25 177.5(3) . . . . ?
O1 S1 C14 N1 51.0(3) . . . . ?
O1 S1 C14 C26 -119.5(3) . . . . ?
O1 S1 C16 C28 169.3(2) . . . . ?
O1 S1 C16 C32 -9.8(3) . . . . ?
O3 S1 C14 N1 178.6(3) . . . . ?
O3 S1 C14 C26 8.1(3) . . . . ?
O3 S1 C16 C28 39.3(3) . . . . ?
O3 S1 C16 C32 -139.8(3) . . . . ?
O2 C1 C4 C6 2.2(4) . . . . ?
O2 C1 C4 C10 -176.7(3) . . . . ?
O2 C1 C18 C20 178.1(3) . . . . ?
N1 C6 C9 C24 1.9(5) . . . . ?
N1 C14 C26 C12 0.0(4) . . . . ?
N1 C22 C30 C3 179.2(3) . . . . ?
C1 C4 C6 N1 -153.2(3) . . . . ?
C1 C4 C6 C9 23.1(4) . . . . ?
C1 C4 C10 C8 -1.6(4) . . . . ?
C1 C18 C20 C8 -1.4(5) . . . . ?
C4 C1 C18 C20 0.8(5) . . . . ?
C4 C6 C9 C24 -174.2(3) . . . . ?
C6 N1 C14 S1 20.7(4) . . . . ?
C6 N1 C14 C26 -167.8(3) . . . . ?
C6 N1 C22 C12 168.5(3) . . . . ?
C6 N1 C22 C30 -10.9(5) . . . . ?
C6 C4 C10 C8 179.4(3) . . . . ?
C10 C4 C6 N1 25.7(4) . . . . ?
C10 C4 C6 C9 -158.0(3) . . . . ?
C10 C8 C20 C18 0.4(5) . . . . ?
C10 C8 C19 C15 -120.1(4) . . . . ?
C10 C8 C19 C2 4.4(5) . . . . ?
C10 C8 C19 C33 124.6(4) . . . . ?
C12 C22 C30 C3 -0.2(5) . . . . ?
C12 C17 C21 C3 1.5(5) . . . . ?
C14 S1 C16 C28 -72.9(3) . . . . ?
C14 S1 C16 C32 108.0(3) . . . . ?
C14 N1 C6 C4 -109.5(3) . . . . ?
C14 N1 C6 C9 74.0(4) . . . . ?
C14 N1 C22 C12 -1.1(3) . . . . ?
C14 N1 C22 C30 179.5(3) . . . . ?
C16 S1 C14 N1 -66.7(3) . . . . ?
C16 S1 C14 C26 122.8(3) . . . . ?
C16 C28 C23 C5 2.3(5) . . . . ?
C16 C32 C25 C5 1.2(6) . . . . ?
C18 C1 C4 C6 179.5(3) . . . . ?
C18 C1 C4 C10 0.6(4) . . . . ?
C20 C8 C10 C4 1.1(5) . . . . ?
C20 C8 C19 C15 59.6(4) . . . . ?
C20 C8 C19 C2 -175.9(4) . . . . ?
C20 C8 C19 C33 -55.8(5) . . . . ?
C22 N1 C6 C4 83.6(3) . . . . ?
C22 N1 C6 C9 -93.0(3) . . . . ?
C22 N1 C14 S1 -170.9(2) . . . . ?
C22 N1 C14 C26 0.7(3) . . . . ?
C22 C12 C26 C14 -0.7(4) . . . . ?
C22 C12 C17 C21 -3.4(5) . . . . ?
C22 C30 C3 C21 -1.9(5) . . . . ?
C24 C34 C7 C13 -0.3(6) . . . . ?
C24 C34 C7 C29 179.2(4) . . . . ?
C24 C11 C27 C13 -0.3(5) . . . . ?
C26 C12 C22 N1 1.1(3) . . . . ?
C26 C12 C22 C30 -179.4(3) . . . . ?
C26 C12 C17 C21 179.6(3) . . . . ?
C28 C16 C32 C25 -1.6(5) . . . . ?
C32 C16 C28 C23 -0.1(5) . . . . ?
C34 C24 C9 C6 -169.6(3) . . . . ?
C34 C24 C11 C27 1.2(5) . . . . ?
C17 C12 C22 N1 -176.7(3) . . . . ?
C17 C12 C22 C30 2.8(5) . . . . ?
C17 C12 C26 C14 176.6(4) . . . . ?
C17 C21 C3 C30 1.3(6) . . . . ?
C9 C24 C34 C7 -179.2(3) . . . . ?
C9 C24 C11 C27 179.3(3) . . . . ?
C19 C8 C10 C4 -179.2(3) . . . . ?
C19 C8 C20 C18 -179.3(3) . . . . ?
C11 C24 C34 C7 -1.0(5) . . . . ?
C11 C24 C9 C6 12.3(5) . . . . ?
C23 C5 C25 C32 0.9(6) . . . . ?
C25 C5 C23 C28 -2.7(6) . . . . ?
C27 C13 C7 C34 1.2(6) . . . . ?
C27 C13 C7 C29 -178.2(4) . . . . ?
C7 C13 C27 C11 -1.0(6) . . . . ?
C31 C5 C23 C28 177.9(4) . . . . ?
C31 C5 C25 C32 -179.7(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_s_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2265864'
loop_
_audit_author_name
_audit_author_address
'Xiaohan Zhu'
;SHAANXI NORMAL UNIVERSITY
China
;
_audit_update_record             
;
2023-05-28 deposited with the CCDC.	2023-07-03 downloaded from the CCDC.
;
_audit_creation_date             2023-05-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C55 H50 N2 O4 P Rh, 2(C H2 Cl2)'
_chemical_formula_sum            'C57 H54 Cl4 N2 O4 P Rh'
_chemical_formula_weight         1106.70
_chemical_absolute_configuration rmad
_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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh 0.0927 3.6045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   14.7897(15)
_cell_length_b                   13.9358(14)
_cell_length_c                   27.027(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.411(4)
_cell_angle_gamma                90
_cell_volume                     5418.6(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9134
_cell_measurement_temperature    153.00
_cell_measurement_theta_max      68.412
_cell_measurement_theta_min      3.072
_shelx_estimated_absorpt_T_max   0.434
_shelx_estimated_absorpt_T_min   0.239
_exptl_absorpt_coefficient_mu    5.010
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5823
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1148 before and 0.0939 after correction.
The Ratio of minimum to maximum transmission is 0.7732.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2280
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_unetI/netI     0.0503
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            74916
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.436
_diffrn_reflns_theta_min         3.072
_diffrn_ambient_temperature      153.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.871
_reflns_Friedel_fraction_full    0.954
_reflns_Friedel_fraction_max     0.948
_reflns_number_gt                18977
_reflns_number_total             19422
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.596
_refine_diff_density_min         -1.124
_refine_diff_density_rms         0.111
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.153(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1251
_refine_ls_number_reflns         19422
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0518
_refine_ls_restrained_S_all      1.061
_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)+(0.0511P)²+21.1435P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1319
_refine_ls_wR_factor_ref         0.1327
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.847(9)
 0.153(9)
2. 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
3. Uiso/Uaniso restraints and constraints
C25 \\sim O7 \\sim C78: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
4. Others
 Fixed Y: Rh1(1.49525)
5.a Secondary CH2 refined with riding coordinates:
 C36(H36A,H36B), C46(H46A,H46B), C54(H54A,H54B), C100(H10C,H10D), C106(H10E,
 H10F), C108(H10G,H10H), C17(H17A,H17B), C85(H85A,H85B), C43(H43A,H43B),
 C89(H89A,H89B), C13(H13A,H13B), C27(H27A,H27B), C109(H10A,H10B), C55(H55A,
 H55B), C7(H7A,H7B), C113(H11D,H11E)
5.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C20(H20), C34(H34), C60(H60), C64(H64), C68(H68), C74(H74),
 C82(H82), C84(H84), C86(H86), C88(H88), C92(H92), C96(H96), C98(H98),
 C104(H104), C110(H110), C112(H112), C114(H114), C61(H61), C63(H63), C2(H2),
 C65(H65), C33(H33), C69(H69), C35(H35), C71(H71), C73(H73), C75(H75), C19(H19),
  C77(H77), C39(H39), C79(H79), C5(H5), C81(H81), C41(H41), C83(H83), C21(H21),
 C87(H87), C45(H45), C23(H23), C93(H93), C47(H47), C95(H95), C97(H97), C49(H49),
  C101(H101), C51(H51), C103(H103), C105(H105), C53(H53), C107(H107), C111(H111)
5.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C40(H40A,H40B,H40C), C48(H48A,H48B,H48C), C37(H37A,H37B,
 H37C), C11(H11A,H11B,H11C), C91(H91A,H91B,H91C), C99(H99A,H99B,H99C), C25(H25A,
 H25B,H25C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.70716(4) 1.495251 0.53104(2) 0.01655(13) Uani 1 1 d . . . . .
Rh2 Rh 0.67978(4) 1.52662(5) 0.96324(2) 0.01859(13) Uani 1 1 d . . . . .
P1 P 0.60574(13) 1.37533(14) 0.49979(7) 0.0185(4) Uani 1 1 d . . . . .
P2 P 0.60686(14) 1.64854(14) 0.99372(8) 0.0190(4) Uani 1 1 d . . . . .
Cl1 Cl 1.1574(2) 1.64510(19) 0.98401(10) 0.0465(6) Uani 1 1 d . . . . .
Cl4 Cl 0.15503(19) 1.3593(2) 0.52130(11) 0.0530(7) Uani 1 1 d . . . . .
Cl6 Cl 1.0767(2) 1.6988(3) 0.87991(10) 0.0574(8) Uani 1 1 d . . . . .
Cl8 Cl 0.1668(3) 1.3135(3) 0.62736(14) 0.0678(9) Uani 1 1 d . . . . .
Cl10 Cl 0.3465(3) 1.7839(3) 0.71109(13) 0.0663(8) Uani 1 1 d . . . . .
Cl12 Cl 0.7469(3) 1.6834(3) 1.19663(13) 0.0657(8) Uani 1 1 d . . . . .
Cl3 Cl 0.4866(3) 1.9299(3) 0.74756(12) 0.0699(9) Uani 1 1 d . . . . .
Cl7 Cl 0.8723(2) 1.8400(3) 1.24527(17) 0.0804(11) Uani 1 1 d . . . . .
O1 O 0.8223(4) 1.3477(4) 0.6027(2) 0.0242(12) Uani 1 1 d . . . . .
O4 O 0.9055(4) 1.2801(4) 0.5307(2) 0.0262(13) Uani 1 1 d . . . . .
O6 O 0.9141(4) 1.4032(4) 0.9733(2) 0.0245(12) Uani 1 1 d . . . . .
O8 O 0.9441(4) 1.6107(4) 0.5293(2) 0.0261(13) Uani 1 1 d . . . . .
O2 O 0.8895(4) 1.7299(4) 0.9667(2) 0.0285(13) Uani 1 1 d . . . . .
O5 O 0.7452(4) 1.6668(4) 0.8924(2) 0.0270(13) Uani 1 1 d . . . . .
N1 N 0.8112(5) 1.3939(5) 0.5547(2) 0.0216(14) Uani 1 1 d . . . . .
N4 N 0.9137(5) 1.6227(5) 1.0682(3) 0.0225(14) Uani 1 1 d . . . . .
N2 N 0.7699(5) 1.6219(5) 0.9409(2) 0.0203(14) Uani 1 1 d . . . . .
O3 O 0.6063(5) 1.5738(5) 0.6945(3) 0.0397(16) Uani 1 1 d . . . . .
O7 O 0.4521(4) 1.4450(5) 0.7974(3) 0.0398(16) Uani 1 1 d . U . . .
C1 C 0.7617(5) 1.4752(6) 0.4681(3) 0.0218(17) Uani 1 1 d . . . . .
C4 C 0.7842(5) 1.5412(6) 1.0285(3) 0.0206(16) Uani 1 1 d . . . . .
C6 C 0.8533(5) 1.3513(6) 0.5225(3) 0.0218(16) Uani 1 1 d . . . . .
C8 C 0.8474(6) 1.6102(5) 1.0236(3) 0.0208(16) Uani 1 1 d . . . . .
N3 N 0.8573(5) 1.3907(5) 0.4299(3) 0.0256(15) Uani 1 1 d . . . . .
C10 C 0.8414(5) 1.6629(6) 0.9758(3) 0.0202(16) Uani 1 1 d . . . . .
C12 C 0.4472(6) 1.3526(6) 0.5414(3) 0.0250(17) Uani 1 1 d . . . . .
H12 H 0.409891 1.369530 0.509022 0.030 Uiso 1 1 calc R U . . .
C14 C 0.6866(5) 1.3806(5) 0.9244(3) 0.0206(16) Uani 1 1 d . . . . .
C16 C 0.7518(5) 1.6390(5) 0.5715(3) 0.0197(15) Uani 1 1 d . . . . .
C18 C 0.6558(6) 1.3053(6) 0.7932(3) 0.0230(17) Uani 1 1 d . . . . .
C20 C 0.5681(6) 1.5291(7) 1.0703(3) 0.0301(17) Uani 1 1 d . . . . .
H20 H 0.595044 1.478423 1.055064 0.036 Uiso 1 1 calc R U . . .
C22 C 0.8322(5) 1.3551(5) 0.8396(3) 0.0199(15) Uani 1 1 d . . . . .
C24 C 0.9121(6) 1.4049(6) 0.9228(3) 0.0218(16) Uani 1 1 d . . . . .
C26 C 0.9959(7) 1.5668(7) 0.4974(4) 0.033(2) Uani 1 1 d . . . . .
H26A H 0.958890 1.566088 0.462269 0.049 Uiso 1 1 calc R U . . .
H26B H 1.011448 1.500837 0.508832 0.049 Uiso 1 1 calc R U . . .
H26C H 1.053279 1.603155 0.499077 0.049 Uiso 1 1 calc R U . . .
C28 C 0.8114(5) 1.5080(6) 1.0798(3) 0.0272(18) Uani 1 1 d . . . . .
C30 C 0.8359(5) 1.3593(5) 0.8915(3) 0.0168(14) Uani 1 1 d . . . . .
C32 C 0.7549(6) 1.6326(6) 0.6928(3) 0.0224(17) Uani 1 1 d . . . . .
C34 C 0.5076(6) 1.4941(7) 0.4218(3) 0.0260(16) Uani 1 1 d . . . . .
H34 H 0.551424 1.542756 0.435253 0.031 Uiso 1 1 calc R U . . .
C36 C 0.7632(5) 1.3170(6) 0.9154(3) 0.0187(15) Uani 1 1 d . . . . .
H36A H 0.795225 1.289391 0.948555 0.022 Uiso 1 1 calc R U . . .
H36B H 0.733907 1.263023 0.893656 0.022 Uiso 1 1 calc R U . . .
C38 C 0.8257(5) 1.4028(6) 0.4741(3) 0.0201(16) Uani 1 1 d . . . . .
C40 C 0.9146(6) 1.3670(7) 0.6334(3) 0.0289(19) Uani 1 1 d . . . . .
H40A H 0.960666 1.332775 0.619147 0.043 Uiso 1 1 calc R U . . .
H40B H 0.918777 1.345293 0.668302 0.043 Uiso 1 1 calc R U . . .
H40C H 0.926916 1.436140 0.633376 0.043 Uiso 1 1 calc R U . . .
C42 C 0.7139(5) 1.5778(5) 0.6046(3) 0.0191(15) Uani 1 1 d . . . . .
C44 C 0.6002(6) 1.3786(6) 0.8030(3) 0.0239(17) Uani 1 1 d . . . . .
C46 C 0.8386(6) 1.6989(6) 0.5846(3) 0.0220(16) Uani 1 1 d . . . . .
H46A H 0.827405 1.752554 0.606453 0.026 Uiso 1 1 calc R U . . .
H46B H 0.848495 1.727415 0.552705 0.026 Uiso 1 1 calc R U . . .
C48 C 0.8128(6) 1.6424(7) 0.8633(3) 0.031(2) Uani 1 1 d . . . . .
H48A H 0.787642 1.658355 0.827384 0.046 Uiso 1 1 calc R U . . .
H48B H 0.826221 1.573500 0.866485 0.046 Uiso 1 1 calc R U . . .
H48C H 0.870098 1.678722 0.876181 0.046 Uiso 1 1 calc R U . . .
C50 C 0.5601(5) 1.6200(6) 1.0490(3) 0.0209(16) Uani 1 1 d . . . . .
C52 C 0.9805(6) 1.6041(6) 0.5810(3) 0.0266(18) Uani 1 1 d . . . . .
C54 C 0.7624(6) 1.5501(5) 0.6583(3) 0.0191(16) Uani 1 1 d . . . . .
H54A H 0.732927 1.492227 0.668926 0.023 Uiso 1 1 calc R U . . .
H54B H 0.828614 1.535428 0.660095 0.023 Uiso 1 1 calc R U . . .
C56 C 0.6178(6) 1.2193(6) 0.7701(3) 0.0289(19) Uani 1 1 d . . . . .
C58 C 0.9277(5) 1.6494(6) 0.6112(3) 0.0224(16) Uani 1 1 d . . . . .
C60 C 0.6000(6) 1.6025(6) 0.5323(3) 0.0282(19) Uani 1 1 d . . . . .
H60 H 0.542816 1.598765 0.507512 0.034 Uiso 1 1 calc R U . . .
C62 C 0.7512(5) 1.5130(6) 0.4174(3) 0.0230(16) Uani 1 1 d . . . . .
C64 C 0.5546(7) 1.3037(7) 0.6363(3) 0.036(2) Uani 1 1 d . . . . .
H64 H 0.591331 1.285673 0.668602 0.043 Uiso 1 1 calc R U . . .
C66 C 0.9621(6) 1.6501(6) 0.6635(3) 0.0283(18) Uani 1 1 d . . . . .
C68 C 0.9031(7) 1.4773(7) 1.1810(4) 0.036(2) Uani 1 1 d . . . . .
H68 H 0.931914 1.467652 1.215869 0.044 Uiso 1 1 calc R U . . .
C70 C 0.6274(5) 1.4442(6) 0.8888(3) 0.0203(16) Uani 1 1 d . . . . .
C72 C 0.7621(6) 1.3031(6) 0.7976(3) 0.0226(17) Uani 1 1 d . . . . .
C74 C 0.9389(6) 1.5458(7) 1.1534(3) 0.032(2) Uani 1 1 d . . . . .
H74 H 0.993228 1.581134 1.168499 0.038 Uiso 1 1 calc R U . . .
C76 C 0.8928(6) 1.5608(6) 1.1034(3) 0.0267(18) Uani 1 1 d . . . . .
C78 C 0.5040(6) 1.3664(7) 0.7872(3) 0.0280(18) Uani 1 1 d . U . . .
C80 C 1.0497(6) 1.6063(7) 0.6859(4) 0.035(2) Uani 1 1 d . . . . .
C82 C 0.6463(6) 1.3715(6) 0.9678(3) 0.0275(19) Uani 1 1 d . . . . .
H82 H 0.670953 1.335080 0.997561 0.033 Uiso 1 1 calc R U . . .
C84 C 0.6800(6) 1.6525(6) 0.5270(3) 0.0231(17) Uani 1 1 d . . . . .
H84 H 0.685080 1.689324 0.498172 0.028 Uiso 1 1 calc R U . . .
C86 C 0.4149(6) 1.6745(7) 0.9472(4) 0.032(2) Uani 1 1 d . . . . .
H86 H 0.401732 1.656157 0.978689 0.038 Uiso 1 1 calc R U . . .
C88 C 0.5241(7) 1.7112(7) 0.8964(4) 0.0317(19) Uani 1 1 d . . . . .
H88 H 0.586397 1.714473 0.892763 0.038 Uiso 1 1 calc R U . . .
C90 C 0.5154(5) 1.4025(6) 0.4435(3) 0.0194(15) Uani 1 1 d . . . . .
C92 C 0.6199(6) 1.5576(6) 0.5822(3) 0.0232(17) Uani 1 1 d . . . . .
H92 H 0.578014 1.521770 0.596755 0.028 Uiso 1 1 calc R U . . .
C94 C 0.5076(6) 1.6841(6) 0.9432(3) 0.0251(17) Uani 1 1 d . . . . .
C96 C 0.9824(6) 1.4454(6) 0.9030(3) 0.0246(17) Uani 1 1 d . . . . .
H96 H 1.033450 1.476519 0.924937 0.029 Uiso 1 1 calc R U . . .
C98 C 0.5958(6) 1.3203(7) 0.5976(3) 0.0301(19) Uani 1 1 d . . . . .
H98 H 0.661585 1.316031 0.603425 0.036 Uiso 1 1 calc R U . . .
C100 C 0.7822(7) 1.1933(7) 0.7964(3) 0.0306(19) Uani 1 1 d . . . . .
H10C H 0.835893 1.180781 0.781195 0.037 Uiso 1 1 calc R U . . .
H10D H 0.795221 1.165673 0.831036 0.037 Uiso 1 1 calc R U . . .
C102 C 0.6498(6) 1.2604(6) 0.4821(3) 0.0250(17) Uani 1 1 d . . . . .
C104 C 0.6751(6) 1.2547(6) 0.4348(4) 0.0283(19) Uani 1 1 d . . . . .
H104 H 0.672689 1.309983 0.414011 0.034 Uiso 1 1 calc R U . . .
C106 C 0.7804(6) 1.3537(7) 0.7493(3) 0.0282(18) Uani 1 1 d . . . . .
H10E H 0.764259 1.310887 0.719355 0.034 Uiso 1 1 calc R U . . .
H10F H 0.743574 1.413488 0.741878 0.034 Uiso 1 1 calc R U . . .
C108 C 0.6385(6) 1.4661(5) 0.8351(3) 0.0227(17) Uani 1 1 d . . . . .
H10G H 0.603116 1.524488 0.821579 0.027 Uiso 1 1 calc R U . . .
H10H H 0.704760 1.476304 0.835167 0.027 Uiso 1 1 calc R U . . .
C110 C 0.6497(6) 1.8462(6) 0.9889(3) 0.0247(17) Uani 1 1 d . . . . .
H110 H 0.607471 1.847403 0.956495 0.030 Uiso 1 1 calc R U . . .
C112 C 1.0644(6) 1.5581(6) 0.6020(4) 0.033(2) Uani 1 1 d . . . . .
H112 H 1.098085 1.526238 0.580880 0.040 Uiso 1 1 calc R U . . .
C114 C 0.5224(6) 1.2096(7) 0.7559(3) 0.031(2) Uani 1 1 d . . . . .
H114 H 0.496426 1.151343 0.740684 0.037 Uiso 1 1 calc R U . . .
C116 C 0.5430(5) 1.3439(5) 0.5485(3) 0.0199(15) Uani 1 1 d . . . . .
C29 C 0.9027(5) 1.3937(6) 0.8193(3) 0.0224(16) Uani 1 1 d . . . . .
C59 C 0.8061(7) 1.7861(7) 0.7310(3) 0.033(2) Uani 1 1 d . . . . .
C15 C 0.8126(6) 1.4558(6) 0.3953(3) 0.0275(18) Uani 1 1 d . . . . .
C61 C 0.4342(6) 1.5130(6) 0.3798(3) 0.035(2) Uani 1 1 d . . . . .
H61 H 0.429243 1.574423 0.364159 0.042 Uiso 1 1 calc R U . . .
C31 C 0.6691(6) 1.7593(5) 1.0158(3) 0.0211(16) Uani 1 1 d . . . . .
C63 C 0.6552(6) 1.1782(6) 0.5114(4) 0.033(2) Uani 1 1 d . . . . .
H63 H 0.638352 1.180751 0.543270 0.040 Uiso 1 1 calc R U . . .
C2 C 0.7282(6) 1.7608(6) 1.0631(4) 0.0272(18) Uani 1 1 d . . . . .
H2 H 0.740058 1.703277 1.082415 0.033 Uiso 1 1 calc R U . . .
C65 C 0.6923(7) 1.9295(7) 1.0098(4) 0.038(2) Uani 1 1 d . . . . .
H65 H 0.680418 1.987919 0.991289 0.045 Uiso 1 1 calc R U . . .
C33 C 0.8269(7) 1.4233(7) 1.1587(4) 0.038(2) Uani 1 1 d . . . . .
H33 H 0.805938 1.374833 1.178169 0.046 Uiso 1 1 calc R U . . .
C67 C 0.8223(6) 1.7015(6) 0.7065(3) 0.0261(18) Uani 1 1 d . . . . .
C17 C 0.8857(6) 1.3761(7) 0.7630(3) 0.0304(19) Uani 1 1 d . . . . .
H17A H 0.922543 1.320993 0.755390 0.037 Uiso 1 1 calc R U . . .
H17B H 0.900226 1.433579 0.744793 0.037 Uiso 1 1 calc R U . . .
C69 C 0.3782(6) 1.3530(7) 0.3810(3) 0.0289(19) Uani 1 1 d . . . . .
H69 H 0.333849 1.305107 0.367059 0.035 Uiso 1 1 calc R U . . .
C35 C 0.4630(7) 1.2837(8) 0.7633(3) 0.035(2) Uani 1 1 d . . . . .
H35 H 0.397419 1.277672 0.752464 0.042 Uiso 1 1 calc R U . . .
C71 C 0.5518(6) 1.4692(6) 0.9088(4) 0.031(2) Uani 1 1 d . . . . .
H71 H 0.501029 1.508089 0.892143 0.037 Uiso 1 1 calc R U . . .
C9 C 0.9249(7) 1.6994(6) 0.7047(3) 0.0302(19) Uani 1 1 d . . . . .
C73 C 0.5361(7) 1.5124(6) 1.1147(4) 0.039(2) Uani 1 1 d . . . . .
H73 H 0.544126 1.451174 1.130646 0.047 Uiso 1 1 calc R U . . .
C37 C 0.9941(6) 1.4427(7) 1.0070(3) 0.032(2) Uani 1 1 d . . . . .
H37A H 1.050312 1.417078 0.998526 0.048 Uiso 1 1 calc R U . . .
H37B H 0.993681 1.425553 1.042116 0.048 Uiso 1 1 calc R U . . .
H37C H 0.993227 1.512738 1.003522 0.048 Uiso 1 1 calc R U . . .
C75 C 0.7711(7) 1.8463(7) 1.0831(4) 0.037(2) Uani 1 1 d . . . . .
H75 H 0.813900 1.845861 1.115321 0.044 Uiso 1 1 calc R U . . .
C19 C 0.4541(7) 1.7330(8) 0.8560(4) 0.040(2) Uani 1 1 d . . . . .
H19 H 0.467717 1.756408 0.825503 0.048 Uiso 1 1 calc R U . . .
C77 C 0.9776(6) 1.4401(6) 0.8507(3) 0.0281(18) Uani 1 1 d . . . . .
H77 H 1.024963 1.467893 0.836827 0.034 Uiso 1 1 calc R U . . .
C39 C 0.4576(7) 1.3127(8) 0.6293(4) 0.039(2) Uani 1 1 d . . . . .
H39 H 0.428847 1.302464 0.656892 0.046 Uiso 1 1 calc R U . . .
C79 C 0.3423(7) 1.6919(7) 0.9049(4) 0.040(2) Uani 1 1 d . . . . .
H79 H 0.279643 1.683862 0.907266 0.048 Uiso 1 1 calc R U . . .
C5 C 0.7090(7) 1.0847(7) 0.4499(5) 0.044(3) Uani 1 1 d . . . . .
H5 H 0.729502 1.025392 0.439063 0.053 Uiso 1 1 calc R U . . .
C81 C 0.7214(7) 1.7984(7) 0.7451(3) 0.034(2) Uani 1 1 d . . . . .
H81 H 0.710298 1.855010 0.762375 0.041 Uiso 1 1 calc R U . . .
C41 C 0.7080(7) 1.6002(7) 0.3375(4) 0.038(2) Uani 1 1 d . . . . .
H41 H 0.672619 1.648876 0.317147 0.045 Uiso 1 1 calc R U . . .
C83 C 0.8209(7) 1.4703(8) 0.3448(4) 0.039(2) Uani 1 1 d . . . . .
H83 H 0.861521 1.432180 0.330468 0.046 Uiso 1 1 calc R U . . .
C21 C 0.6852(8) 1.0909(8) 0.4946(5) 0.047(3) Uani 1 1 d . . . . .
H21 H 0.688564 1.035401 0.515318 0.057 Uiso 1 1 calc R U . . .
C85 C 0.9519(8) 1.8063(7) 0.7087(4) 0.041(2) Uani 1 1 d . . . . .
H85A H 0.940217 1.836243 0.674573 0.049 Uiso 1 1 calc R U . . .
H85B H 1.018272 1.814443 0.725734 0.049 Uiso 1 1 calc R U . . .
C43 C 0.8882(7) 1.8508(7) 0.7410(4) 0.037(2) Uani 1 1 d . . . . .
H43A H 0.919596 1.851395 0.777554 0.044 Uiso 1 1 calc R U . . .
H43B H 0.870144 1.917221 0.729869 0.044 Uiso 1 1 calc R U . . .
C87 C 0.4058(7) 1.3363(7) 0.5825(4) 0.034(2) Uani 1 1 d . . . . .
H87 H 0.340303 1.341863 0.577471 0.041 Uiso 1 1 calc R U . . .
C11 C 0.9226(7) 1.3194(6) 0.4208(4) 0.033(2) Uani 1 1 d . . . . .
H11A H 0.980906 1.350823 0.418751 0.049 Uiso 1 1 calc R U . . .
H11B H 0.896506 1.286059 0.388735 0.049 Uiso 1 1 calc R U . . .
H11C H 0.934752 1.272885 0.448775 0.049 Uiso 1 1 calc R U . . .
C89 C 0.6914(7) 1.1507(7) 0.7627(3) 0.032(2) Uani 1 1 d . . . . .
H89A H 0.694673 1.148039 0.726564 0.039 Uiso 1 1 calc R U . . .
H89B H 0.679667 1.085392 0.774168 0.039 Uiso 1 1 calc R U . . .
C45 C 0.7034(7) 1.1666(8) 0.4192(4) 0.043(2) Uani 1 1 d . . . . .
H45 H 0.719260 1.162031 0.387134 0.051 Uiso 1 1 calc R U . . .
C91 C 0.5157(8) 1.5852(9) 0.7004(5) 0.052(3) Uani 1 1 d . . . . .
H91A H 0.483270 1.633065 0.676072 0.078 Uiso 1 1 calc R U . . .
H91B H 0.517355 1.606872 0.735119 0.078 Uiso 1 1 calc R U . . .
H91C H 0.482720 1.523808 0.694230 0.078 Uiso 1 1 calc R U . . .
C23 C 0.4525(6) 1.3306(6) 0.4221(3) 0.0255(17) Uani 1 1 d . . . . .
H23 H 0.459912 1.267117 0.435185 0.031 Uiso 1 1 calc R U . . .
C93 C 0.3693(7) 1.4436(8) 0.3609(4) 0.038(2) Uani 1 1 d . . . . .
H93 H 0.317936 1.458633 0.333660 0.046 Uiso 1 1 calc R U . . .
C47 C 0.7003(7) 1.5863(6) 0.3883(3) 0.0293(19) Uani 1 1 d . . . . .
H47 H 0.661002 1.626502 0.402525 0.035 Uiso 1 1 calc R U . . .
C95 C 0.3618(7) 1.7210(9) 0.8592(4) 0.046(3) Uani 1 1 d . . . . .
H95 H 0.312521 1.732678 0.830359 0.055 Uiso 1 1 calc R U . . .
C3 C 0.6690(7) 1.6480(7) 0.7080(3) 0.0305(19) Uani 1 1 d . . . . .
C97 C 0.7792(6) 1.4377(7) 1.1082(4) 0.032(2) Uani 1 1 d . . . . .
H97 H 0.725990 1.400459 1.093576 0.038 Uiso 1 1 calc R U . . .
C49 C 0.5624(6) 1.4272(6) 0.9582(4) 0.0283(19) Uani 1 1 d . . . . .
H49 H 0.521589 1.434756 0.980362 0.034 Uiso 1 1 calc R U . . .
C99 C 0.9913(7) 1.6890(7) 1.0788(4) 0.035(2) Uani 1 1 d . . . . .
H99A H 1.048683 1.654527 1.077948 0.053 Uiso 1 1 calc R U . . .
H99B H 0.996919 1.717443 1.112542 0.053 Uiso 1 1 calc R U . . .
H99C H 0.980817 1.739868 1.053063 0.053 Uiso 1 1 calc R U . . .
C25 C 0.3545(8) 1.4318(12) 0.7876(7) 0.074(4) Uani 1 1 d . U . . .
H25A H 0.328094 1.434505 0.750876 0.111 Uiso 1 1 calc R U . . .
H25B H 0.327074 1.482608 0.804510 0.111 Uiso 1 1 calc R U . . .
H25C H 0.340961 1.369179 0.800723 0.111 Uiso 1 1 calc R U . . .
C101 C 1.0972(7) 1.5599(8) 0.6542(4) 0.042(2) Uani 1 1 d . . . . .
H101 H 1.154066 1.528368 0.668866 0.050 Uiso 1 1 calc R U . . .
C51 C 0.6543(7) 1.7280(8) 0.7338(4) 0.037(2) Uani 1 1 d . . . . .
H51 H 0.597481 1.735433 0.744055 0.044 Uiso 1 1 calc R U . . .
C103 C 0.4847(8) 1.6765(7) 1.1137(4) 0.040(2) Uani 1 1 d . . . . .
H103 H 0.456177 1.726423 1.128544 0.049 Uiso 1 1 calc R U . . .
C13 C 0.9803(7) 1.6470(8) 0.7535(4) 0.041(2) Uani 1 1 d . . . . .
H13A H 0.991296 1.690781 0.783172 0.049 Uiso 1 1 calc R U . . .
H13B H 0.945392 1.590332 0.761091 0.049 Uiso 1 1 calc R U . . .
C105 C 0.4935(9) 1.5847(8) 1.1348(4) 0.048(3) Uani 1 1 d . . . . .
H105 H 0.469345 1.572156 1.163850 0.057 Uiso 1 1 calc R U . . .
C53 C 0.7679(8) 1.5418(8) 0.3172(4) 0.045(3) Uani 1 1 d . . . . .
H53 H 0.771906 1.552029 0.282997 0.054 Uiso 1 1 calc R U . . .
C107 C 0.7524(7) 1.9289(8) 1.0574(4) 0.044(3) Uani 1 1 d . . . . .
H107 H 0.780288 1.986980 1.071852 0.053 Uiso 1 1 calc R U . . .
C27 C 1.0895(7) 1.7320(7) 0.9444(4) 0.037(2) Uani 1 1 d . . . . .
H27A H 1.120034 1.795481 0.950484 0.044 Uiso 1 1 calc R U . . .
H27B H 1.027596 1.736724 0.952316 0.044 Uiso 1 1 calc R U . . .
C109 C 1.0710(8) 1.6167(8) 0.7421(4) 0.048(3) Uani 1 1 d . . . . .
H10A H 1.119508 1.666075 0.753645 0.058 Uiso 1 1 calc R U . . .
H10B H 1.092651 1.555144 0.759021 0.058 Uiso 1 1 calc R U . . .
C55 C 0.4166(9) 1.8753(10) 0.6935(4) 0.053(3) Uani 1 1 d . . . . .
H55A H 0.456501 1.847281 0.672525 0.064 Uiso 1 1 calc R U . . .
H55B H 0.376230 1.924334 0.672852 0.064 Uiso 1 1 calc R U . . .
C111 C 0.5177(6) 1.6937(7) 1.0713(3) 0.0296(19) Uani 1 1 d . . . . .
H111 H 0.511973 1.756062 1.056620 0.036 Uiso 1 1 calc R U . . .
C7 C 0.1259(9) 1.2759(10) 0.5633(6) 0.064(4) Uani 1 1 d . . . . .
H7A H 0.153539 1.212917 0.558469 0.077 Uiso 1 1 calc R U . . .
H7B H 0.057548 1.268230 0.555788 0.077 Uiso 1 1 calc R U . . .
C113 C 0.8581(11) 1.7205(12) 1.2300(9) 0.102(7) Uani 1 1 d . . . . .
H11D H 0.874991 1.683030 1.261936 0.122 Uiso 1 1 calc R U . . .
H11E H 0.902934 1.703270 1.209363 0.122 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 P1 2.274(2) . ?
Rh1 N1 2.077(7) . ?
Rh1 C1 2.065(8) . ?
Rh1 C16 2.304(7) . ?
Rh1 C42 2.279(8) . ?
Rh1 C60 2.185(8) . ?
Rh1 C84 2.226(8) . ?
Rh1 C92 2.271(7) . ?
Rh2 P2 2.2673(19) . ?
Rh2 N2 2.068(6) . ?
Rh2 C4 2.067(8) . ?
Rh2 C14 2.302(7) . ?
Rh2 C70 2.289(8) . ?
Rh2 C82 2.227(8) . ?
Rh2 C71 2.258(8) . ?
Rh2 C49 2.201(8) . ?
P1 C90 1.817(8) . ?
P1 C102 1.834(9) . ?
P1 C116 1.831(8) . ?
P2 C50 1.831(8) . ?
P2 C94 1.826(9) . ?
P2 C31 1.825(8) . ?
Cl1 C27 1.767(11) . ?
Cl4 C7 1.746(16) . ?
Cl6 C27 1.769(10) . ?
Cl8 C7 1.775(15) . ?
Cl10 C55 1.775(13) . ?
Cl12 C113 1.760(18) . ?
Cl3 C55 1.755(12) . ?
Cl7 C113 1.717(18) . ?
O1 N1 1.424(8) . ?
O1 C40 1.449(10) . ?
O4 C6 1.244(10) . ?
O6 C24 1.359(10) . ?
O6 C37 1.426(11) . ?
O8 C26 1.418(10) . ?
O8 C52 1.380(11) . ?
O2 C10 1.233(10) . ?
O5 N2 1.422(8) . ?
O5 C48 1.450(10) . ?
N1 C6 1.324(11) . ?
N4 C8 1.378(11) . ?
N4 C76 1.371(11) . ?
N4 C99 1.450(11) . ?
N2 C10 1.369(10) . ?
O3 C91 1.395(13) . ?
O3 C3 1.380(12) . ?
O7 C78 1.401(11) . ?
O7 C25 1.418(13) . ?
C1 C38 1.368(12) . ?
C1 C62 1.441(11) . ?
C4 C8 1.369(12) . ?
C4 C28 1.427(11) . ?
C6 C38 1.465(11) . ?
C8 C10 1.469(11) . ?
N3 C38 1.390(10) . ?
N3 C15 1.360(11) . ?
N3 C11 1.446(11) . ?
C12 H12 0.9500 . ?
C12 C116 1.391(12) . ?
C12 C87 1.405(12) . ?
C14 C36 1.502(11) . ?
C14 C70 1.444(11) . ?
C14 C82 1.438(12) . ?
C16 C42 1.440(11) . ?
C16 C46 1.504(11) . ?
C16 C84 1.420(11) . ?
C18 C44 1.375(12) . ?
C18 C56 1.406(12) . ?
C18 C72 1.550(12) . ?
C20 H20 0.9500 . ?
C20 C50 1.385(12) . ?
C20 C73 1.409(12) . ?
C22 C30 1.392(11) . ?
C22 C72 1.530(11) . ?
C22 C29 1.393(11) . ?
C24 C30 1.395(11) . ?
C24 C96 1.395(12) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C28 C76 1.430(12) . ?
C28 C97 1.395(13) . ?
C30 C36 1.498(10) . ?
C32 C54 1.500(10) . ?
C32 C67 1.372(13) . ?
C32 C3 1.438(12) . ?
C34 H34 0.9500 . ?
C34 C90 1.399(12) . ?
C34 C61 1.402(11) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C42 C54 1.514(11) . ?
C42 C92 1.409(11) . ?
C44 C78 1.397(12) . ?
C44 C108 1.527(11) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C58 1.514(12) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C50 C111 1.408(11) . ?
C52 C58 1.404(12) . ?
C52 C112 1.394(13) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C56 C114 1.380(13) . ?
C56 C89 1.498(14) . ?
C58 C66 1.386(12) . ?
C60 H60 0.9500 . ?
C60 C84 1.409(13) . ?
C60 C92 1.453(13) . ?
C62 C15 1.438(12) . ?
C62 C47 1.397(12) . ?
C64 H64 0.9500 . ?
C64 C98 1.346(13) . ?
C64 C39 1.409(15) . ?
C66 C80 1.433(12) . ?
C66 C9 1.517(13) . ?
C68 H68 0.9500 . ?
C68 C74 1.388(13) . ?
C68 C33 1.373(15) . ?
C70 C108 1.529(11) . ?
C70 C71 1.394(12) . ?
C72 C100 1.561(12) . ?
C72 C106 1.562(11) . ?
C74 H74 0.9500 . ?
C74 C76 1.381(13) . ?
C78 C35 1.390(13) . ?
C80 C101 1.387(14) . ?
C80 C109 1.486(15) . ?
C82 H82 0.9500 . ?
C82 C49 1.436(13) . ?
C84 H84 0.9500 . ?
C86 H86 0.9500 . ?
C86 C94 1.406(12) . ?
C86 C79 1.398(14) . ?
C88 H88 0.9500 . ?
C88 C94 1.396(13) . ?
C88 C19 1.353(14) . ?
C90 C23 1.398(11) . ?
C92 H92 0.9500 . ?
C96 H96 0.9500 . ?
C96 C77 1.402(12) . ?
C98 H98 0.9500 . ?
C98 C116 1.414(11) . ?
C100 H10C 0.9900 . ?
C100 H10D 0.9900 . ?
C100 C89 1.554(12) . ?
C102 C104 1.415(13) . ?
C102 C63 1.385(12) . ?
C104 H104 0.9500 . ?
C104 C45 1.393(13) . ?
C106 H10E 0.9900 . ?
C106 H10F 0.9900 . ?
C106 C17 1.546(13) . ?
C108 H10G 0.9900 . ?
C108 H10H 0.9900 . ?
C110 H110 0.9500 . ?
C110 C31 1.408(11) . ?
C110 C65 1.378(13) . ?
C112 H112 0.9500 . ?
C112 C101 1.383(15) . ?
C114 H114 0.9500 . ?
C114 C35 1.399(14) . ?
C29 C17 1.504(12) . ?
C29 C77 1.388(12) . ?
C59 C67 1.399(12) . ?
C59 C81 1.403(14) . ?
C59 C43 1.487(14) . ?
C15 C83 1.412(12) . ?
C61 H61 0.9500 . ?
C61 C93 1.374(14) . ?
C31 C2 1.371(13) . ?
C63 H63 0.9500 . ?
C63 C21 1.406(15) . ?
C2 H2 0.9500 . ?
C2 C75 1.399(13) . ?
C65 H65 0.9500 . ?
C65 C107 1.384(16) . ?
C33 H33 0.9500 . ?
C33 C97 1.398(14) . ?
C67 C9 1.529(13) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C69 H69 0.9500 . ?
C69 C23 1.405(12) . ?
C69 C93 1.368(14) . ?
C35 H35 0.9500 . ?
C71 H71 0.9500 . ?
C71 C49 1.433(14) . ?
C9 C85 1.539(13) . ?
C9 C13 1.563(13) . ?
C73 H73 0.9500 . ?
C73 C105 1.366(14) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C75 H75 0.9500 . ?
C75 C107 1.340(15) . ?
C19 H19 0.9500 . ?
C19 C95 1.399(15) . ?
C77 H77 0.9500 . ?
C39 H39 0.9500 . ?
C39 C87 1.358(14) . ?
C79 H79 0.9500 . ?
C79 C95 1.391(16) . ?
C5 H5 0.9500 . ?
C5 C21 1.337(17) . ?
C5 C45 1.403(16) . ?
C81 H81 0.9500 . ?
C81 C51 1.379(15) . ?
C41 H41 0.9500 . ?
C41 C47 1.419(13) . ?
C41 C53 1.405(15) . ?
C83 H83 0.9500 . ?
C83 C53 1.375(15) . ?
C21 H21 0.9500 . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C43 1.554(15) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C87 H87 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C45 H45 0.9500 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C23 H23 0.9500 . ?
C93 H93 0.9500 . ?
C47 H47 0.9500 . ?
C95 H95 0.9500 . ?
C3 C51 1.360(14) . ?
C97 H97 0.9500 . ?
C49 H49 0.9500 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C101 H101 0.9500 . ?
C51 H51 0.9500 . ?
C103 H103 0.9500 . ?
C103 C105 1.396(15) . ?
C103 C111 1.367(13) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C109 1.506(15) . ?
C105 H105 0.9500 . ?
C53 H53 0.9500 . ?
C107 H107 0.9500 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C109 H10A 0.9900 . ?
C109 H10B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C111 H111 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C113 H11D 0.9900 . ?
C113 H11E 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Rh1 C16 155.1(2) . . ?
P1 Rh1 C42 125.9(2) . . ?
N1 Rh1 P1 89.6(2) . . ?
N1 Rh1 C16 109.6(3) . . ?
N1 Rh1 C42 101.3(3) . . ?
N1 Rh1 C60 161.6(3) . . ?
N1 Rh1 C84 142.8(3) . . ?
N1 Rh1 C92 123.9(3) . . ?
C1 Rh1 P1 86.8(2) . . ?
C1 Rh1 N1 76.0(3) . . ?
C1 Rh1 C16 112.6(3) . . ?
C1 Rh1 C42 147.3(3) . . ?
C1 Rh1 C60 121.9(3) . . ?
C1 Rh1 C84 101.1(3) . . ?
C1 Rh1 C92 159.9(3) . . ?
C42 Rh1 C16 36.6(3) . . ?
C60 Rh1 P1 95.2(2) . . ?
C60 Rh1 C16 61.8(3) . . ?
C60 Rh1 C42 61.7(3) . . ?
C60 Rh1 C84 37.2(3) . . ?
C60 Rh1 C92 38.0(3) . . ?
C84 Rh1 P1 127.5(2) . . ?
C84 Rh1 C16 36.5(3) . . ?
C84 Rh1 C42 61.1(3) . . ?
C84 Rh1 C92 62.1(3) . . ?
C92 Rh1 P1 95.1(2) . . ?
C92 Rh1 C16 61.3(3) . . ?
C92 Rh1 C42 36.1(3) . . ?
P2 Rh2 C14 154.5(2) . . ?
P2 Rh2 C70 127.1(2) . . ?
N2 Rh2 P2 91.0(2) . . ?
N2 Rh2 C4 77.4(3) . . ?
N2 Rh2 C14 109.6(3) . . ?
N2 Rh2 C70 100.1(3) . . ?
N2 Rh2 C82 143.7(3) . . ?
N2 Rh2 C71 122.5(3) . . ?
N2 Rh2 C49 159.8(3) . . ?
C4 Rh2 P2 86.6(2) . . ?
C4 Rh2 C14 111.9(3) . . ?
C4 Rh2 C70 146.3(3) . . ?
C4 Rh2 C82 100.4(3) . . ?
C4 Rh2 C71 159.8(3) . . ?
C4 Rh2 C49 122.5(3) . . ?
C70 Rh2 C14 36.7(3) . . ?
C82 Rh2 P2 125.2(2) . . ?
C82 Rh2 C14 37.0(3) . . ?
C82 Rh2 C70 61.8(3) . . ?
C82 Rh2 C71 61.9(3) . . ?
C71 Rh2 P2 96.0(2) . . ?
C71 Rh2 C14 60.6(3) . . ?
C71 Rh2 C70 35.7(3) . . ?
C49 Rh2 P2 93.4(2) . . ?
C49 Rh2 C14 62.1(3) . . ?
C49 Rh2 C70 61.8(3) . . ?
C49 Rh2 C82 37.8(3) . . ?
C49 Rh2 C71 37.5(4) . . ?
C90 P1 Rh1 116.9(3) . . ?
C90 P1 C102 101.6(4) . . ?
C90 P1 C116 104.8(4) . . ?
C102 P1 Rh1 119.7(3) . . ?
C116 P1 Rh1 108.0(3) . . ?
C116 P1 C102 104.4(4) . . ?
C50 P2 Rh2 115.8(3) . . ?
C94 P2 Rh2 107.5(3) . . ?
C94 P2 C50 106.2(4) . . ?
C31 P2 Rh2 120.4(3) . . ?
C31 P2 C50 100.0(4) . . ?
C31 P2 C94 105.8(4) . . ?
N1 O1 C40 109.3(6) . . ?
C24 O6 C37 117.2(7) . . ?
C52 O8 C26 116.6(7) . . ?
N2 O5 C48 109.6(6) . . ?
O1 N1 Rh1 120.6(5) . . ?
C6 N1 Rh1 122.1(5) . . ?
C6 N1 O1 115.1(6) . . ?
C8 N4 C99 128.5(7) . . ?
C76 N4 C8 107.4(7) . . ?
C76 N4 C99 124.0(8) . . ?
O5 N2 Rh2 120.4(5) . . ?
C10 N2 Rh2 120.9(5) . . ?
C10 N2 O5 116.4(6) . . ?
C3 O3 C91 119.3(8) . . ?
C78 O7 C25 116.3(9) . . ?
C38 C1 Rh1 113.2(6) . . ?
C38 C1 C62 107.6(7) . . ?
C62 C1 Rh1 139.2(6) . . ?
C8 C4 Rh2 112.2(6) . . ?
C8 C4 C28 106.1(7) . . ?
C28 C4 Rh2 141.5(6) . . ?
O4 C6 N1 127.4(8) . . ?
O4 C6 C38 125.6(7) . . ?
N1 C6 C38 106.9(7) . . ?
N4 C8 C10 126.3(7) . . ?
C4 C8 N4 111.5(7) . . ?
C4 C8 C10 122.2(7) . . ?
C38 N3 C11 126.9(7) . . ?
C15 N3 C38 107.6(7) . . ?
C15 N3 C11 125.4(7) . . ?
O2 C10 N2 124.6(7) . . ?
O2 C10 C8 129.4(8) . . ?
N2 C10 C8 106.1(7) . . ?
C116 C12 H12 120.2 . . ?
C116 C12 C87 119.6(8) . . ?
C87 C12 H12 120.2 . . ?
C36 C14 Rh2 135.3(5) . . ?
C70 C14 Rh2 71.2(4) . . ?
C70 C14 C36 128.1(7) . . ?
C82 C14 Rh2 68.7(4) . . ?
C82 C14 C36 123.5(7) . . ?
C82 C14 C70 107.1(7) . . ?
C42 C16 Rh1 70.7(4) . . ?
C42 C16 C46 128.1(7) . . ?
C46 C16 Rh1 136.9(5) . . ?
C84 C16 Rh1 68.7(4) . . ?
C84 C16 C42 106.4(7) . . ?
C84 C16 C46 123.8(7) . . ?
C44 C18 C56 121.6(8) . . ?
C44 C18 C72 129.8(7) . . ?
C56 C18 C72 108.2(7) . . ?
C50 C20 H20 120.3 . . ?
C50 C20 C73 119.4(8) . . ?
C73 C20 H20 120.3 . . ?
C30 C22 C72 128.9(7) . . ?
C30 C22 C29 121.5(7) . . ?
C29 C22 C72 109.3(7) . . ?
O6 C24 C30 115.4(7) . . ?
O6 C24 C96 123.2(7) . . ?
C30 C24 C96 121.3(7) . . ?
O8 C26 H26A 109.5 . . ?
O8 C26 H26B 109.5 . . ?
O8 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C4 C28 C76 106.6(7) . . ?
C97 C28 C4 135.1(8) . . ?
C97 C28 C76 118.3(8) . . ?
C22 C30 C24 117.9(7) . . ?
C22 C30 C36 123.6(7) . . ?
C24 C30 C36 118.5(7) . . ?
C67 C32 C54 123.4(7) . . ?
C67 C32 C3 117.0(8) . . ?
C3 C32 C54 119.3(8) . . ?
C90 C34 H34 120.5 . . ?
C90 C34 C61 118.9(8) . . ?
C61 C34 H34 120.5 . . ?
C14 C36 H36A 107.6 . . ?
C14 C36 H36B 107.6 . . ?
C30 C36 C14 118.8(7) . . ?
C30 C36 H36A 107.6 . . ?
C30 C36 H36B 107.6 . . ?
H36A C36 H36B 107.0 . . ?
C1 C38 C6 120.7(7) . . ?
C1 C38 N3 110.4(7) . . ?
N3 C38 C6 128.9(7) . . ?
O1 C40 H40A 109.5 . . ?
O1 C40 H40B 109.5 . . ?
O1 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C16 C42 Rh1 72.6(4) . . ?
C16 C42 C54 125.5(7) . . ?
C54 C42 Rh1 128.5(5) . . ?
C92 C42 Rh1 71.6(4) . . ?
C92 C42 C16 109.8(7) . . ?
C92 C42 C54 124.2(7) . . ?
C18 C44 C78 117.5(8) . . ?
C18 C44 C108 122.9(7) . . ?
C78 C44 C108 119.2(8) . . ?
C16 C46 H46A 107.9 . . ?
C16 C46 H46B 107.9 . . ?
C16 C46 C58 117.4(7) . . ?
H46A C46 H46B 107.2 . . ?
C58 C46 H46A 107.9 . . ?
C58 C46 H46B 107.9 . . ?
O5 C48 H48A 109.5 . . ?
O5 C48 H48B 109.5 . . ?
O5 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C20 C50 P2 121.7(6) . . ?
C20 C50 C111 119.6(7) . . ?
C111 C50 P2 118.7(6) . . ?
O8 C52 C58 114.9(7) . . ?
O8 C52 C112 123.0(8) . . ?
C112 C52 C58 122.2(9) . . ?
C32 C54 C42 108.3(6) . . ?
C32 C54 H54A 110.0 . . ?
C32 C54 H54B 110.0 . . ?
C42 C54 H54A 110.0 . . ?
C42 C54 H54B 110.0 . . ?
H54A C54 H54B 108.4 . . ?
C18 C56 C89 112.0(8) . . ?
C114 C56 C18 119.0(9) . . ?
C114 C56 C89 128.9(8) . . ?
C52 C58 C46 118.0(7) . . ?
C66 C58 C46 123.7(7) . . ?
C66 C58 C52 118.3(8) . . ?
Rh1 C60 H60 118.8 . . ?
C84 C60 Rh1 73.0(5) . . ?
C84 C60 H60 125.9 . . ?
C84 C60 C92 108.2(7) . . ?
C92 C60 Rh1 74.2(4) . . ?
C92 C60 H60 125.9 . . ?
C15 C62 C1 104.7(7) . . ?
C47 C62 C1 136.6(8) . . ?
C47 C62 C15 118.7(7) . . ?
C98 C64 H64 119.6 . . ?
C98 C64 C39 120.8(9) . . ?
C39 C64 H64 119.6 . . ?
C58 C66 C80 120.6(8) . . ?
C58 C66 C9 130.0(8) . . ?
C80 C66 C9 109.2(7) . . ?
C74 C68 H68 119.4 . . ?
C33 C68 H68 119.4 . . ?
C33 C68 C74 121.3(9) . . ?
C14 C70 Rh2 72.2(4) . . ?
C14 C70 C108 124.9(7) . . ?
C108 C70 Rh2 130.1(5) . . ?
C71 C70 Rh2 70.9(5) . . ?
C71 C70 C14 108.3(7) . . ?
C71 C70 C108 126.1(7) . . ?
C18 C72 C100 102.3(7) . . ?
C18 C72 C106 107.2(7) . . ?
C22 C72 C18 123.3(7) . . ?
C22 C72 C100 112.4(7) . . ?
C22 C72 C106 100.8(6) . . ?
C100 C72 C106 110.7(7) . . ?
C68 C74 H74 121.1 . . ?
C76 C74 C68 117.8(9) . . ?
C76 C74 H74 121.1 . . ?
N4 C76 C28 108.4(7) . . ?
N4 C76 C74 129.4(8) . . ?
C74 C76 C28 122.2(8) . . ?
C44 C78 O7 114.2(8) . . ?
C35 C78 O7 122.7(8) . . ?
C35 C78 C44 123.1(8) . . ?
C66 C80 C109 110.3(8) . . ?
C101 C80 C66 118.4(9) . . ?
C101 C80 C109 131.2(9) . . ?
Rh2 C82 H82 121.3 . . ?
C14 C82 Rh2 74.4(5) . . ?
C14 C82 H82 126.0 . . ?
C49 C82 Rh2 70.1(5) . . ?
C49 C82 C14 108.0(8) . . ?
C49 C82 H82 126.0 . . ?
Rh1 C84 H84 121.7 . . ?
C16 C84 Rh1 74.8(4) . . ?
C16 C84 H84 125.4 . . ?
C60 C84 Rh1 69.8(5) . . ?
C60 C84 C16 109.2(7) . . ?
C60 C84 H84 125.4 . . ?
C94 C86 H86 120.1 . . ?
C79 C86 H86 120.1 . . ?
C79 C86 C94 119.9(9) . . ?
C94 C88 H88 119.0 . . ?
C19 C88 H88 119.0 . . ?
C19 C88 C94 122.1(9) . . ?
C34 C90 P1 120.9(6) . . ?
C23 C90 P1 119.2(6) . . ?
C23 C90 C34 119.9(7) . . ?
Rh1 C92 H92 124.7 . . ?
C42 C92 Rh1 72.3(4) . . ?
C42 C92 C60 106.3(7) . . ?
C42 C92 H92 126.9 . . ?
C60 C92 Rh1 67.8(4) . . ?
C60 C92 H92 126.9 . . ?
C86 C94 P2 123.1(7) . . ?
C88 C94 P2 118.2(6) . . ?
C88 C94 C86 118.3(8) . . ?
C24 C96 H96 120.1 . . ?
C24 C96 C77 119.9(8) . . ?
C77 C96 H96 120.1 . . ?
C64 C98 H98 119.4 . . ?
C64 C98 C116 121.1(8) . . ?
C116 C98 H98 119.4 . . ?
C72 C100 H10C 110.9 . . ?
C72 C100 H10D 110.9 . . ?
H10C C100 H10D 108.9 . . ?
C89 C100 C72 104.1(7) . . ?
C89 C100 H10C 110.9 . . ?
C89 C100 H10D 110.9 . . ?
C104 C102 P1 118.0(6) . . ?
C63 C102 P1 123.4(7) . . ?
C63 C102 C104 118.6(8) . . ?
C102 C104 H104 120.5 . . ?
C45 C104 C102 119.0(9) . . ?
C45 C104 H104 120.5 . . ?
C72 C106 H10E 110.8 . . ?
C72 C106 H10F 110.8 . . ?
H10E C106 H10F 108.9 . . ?
C17 C106 C72 104.5(7) . . ?
C17 C106 H10E 110.8 . . ?
C17 C106 H10F 110.8 . . ?
C44 C108 C70 105.8(6) . . ?
C44 C108 H10G 110.6 . . ?
C44 C108 H10H 110.6 . . ?
C70 C108 H10G 110.6 . . ?
C70 C108 H10H 110.6 . . ?
H10G C108 H10H 108.7 . . ?
C31 C110 H110 120.2 . . ?
C65 C110 H110 120.2 . . ?
C65 C110 C31 119.6(8) . . ?
C52 C112 H112 120.8 . . ?
C101 C112 C52 118.4(9) . . ?
C101 C112 H112 120.8 . . ?
C56 C114 H114 119.3 . . ?
C56 C114 C35 121.5(8) . . ?
C35 C114 H114 119.3 . . ?
C12 C116 P1 123.4(6) . . ?
C12 C116 C98 118.3(7) . . ?
C98 C116 P1 117.9(6) . . ?
C22 C29 C17 111.8(7) . . ?
C77 C29 C22 120.2(8) . . ?
C77 C29 C17 128.0(8) . . ?
C67 C59 C81 119.6(9) . . ?
C67 C59 C43 112.0(9) . . ?
C81 C59 C43 128.3(9) . . ?
N3 C15 C62 109.7(7) . . ?
N3 C15 C83 128.5(9) . . ?
C83 C15 C62 121.8(8) . . ?
C34 C61 H61 119.6 . . ?
C93 C61 C34 120.8(8) . . ?
C93 C61 H61 119.6 . . ?
C110 C31 P2 122.1(7) . . ?
C2 C31 P2 118.8(6) . . ?
C2 C31 C110 118.6(7) . . ?
C102 C63 H63 119.7 . . ?
C102 C63 C21 120.7(9) . . ?
C21 C63 H63 119.7 . . ?
C31 C2 H2 119.8 . . ?
C31 C2 C75 120.5(8) . . ?
C75 C2 H2 119.8 . . ?
C110 C65 H65 119.7 . . ?
C110 C65 C107 120.7(9) . . ?
C107 C65 H65 119.7 . . ?
C68 C33 H33 119.2 . . ?
C68 C33 C97 121.7(9) . . ?
C97 C33 H33 119.2 . . ?
C32 C67 C59 121.6(9) . . ?
C32 C67 C9 129.9(8) . . ?
C59 C67 C9 108.1(8) . . ?
C106 C17 H17A 111.5 . . ?
C106 C17 H17B 111.5 . . ?
C29 C17 C106 101.4(7) . . ?
C29 C17 H17A 111.5 . . ?
C29 C17 H17B 111.5 . . ?
H17A C17 H17B 109.3 . . ?
C23 C69 H69 119.8 . . ?
C93 C69 H69 119.8 . . ?
C93 C69 C23 120.3(8) . . ?
C78 C35 C114 117.2(8) . . ?
C78 C35 H35 121.4 . . ?
C114 C35 H35 121.4 . . ?
Rh2 C71 H71 123.8 . . ?
C70 C71 Rh2 73.4(5) . . ?
C70 C71 H71 125.2 . . ?
C70 C71 C49 109.5(8) . . ?
C49 C71 Rh2 69.1(5) . . ?
C49 C71 H71 125.2 . . ?
C66 C9 C67 124.3(7) . . ?
C66 C9 C85 110.9(8) . . ?
C66 C9 C13 101.6(7) . . ?
C67 C9 C85 102.8(8) . . ?
C67 C9 C13 108.2(8) . . ?
C85 C9 C13 108.5(8) . . ?
C20 C73 H73 120.2 . . ?
C105 C73 C20 119.6(9) . . ?
C105 C73 H73 120.2 . . ?
O6 C37 H37A 109.5 . . ?
O6 C37 H37B 109.5 . . ?
O6 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C2 C75 H75 119.6 . . ?
C107 C75 C2 120.7(9) . . ?
C107 C75 H75 119.6 . . ?
C88 C19 H19 120.1 . . ?
C88 C19 C95 119.8(10) . . ?
C95 C19 H19 120.1 . . ?
C96 C77 H77 120.4 . . ?
C29 C77 C96 119.1(8) . . ?
C29 C77 H77 120.4 . . ?
C64 C39 H39 120.6 . . ?
C87 C39 C64 118.8(9) . . ?
C87 C39 H39 120.6 . . ?
C86 C79 H79 120.0 . . ?
C95 C79 C86 119.9(9) . . ?
C95 C79 H79 120.0 . . ?
C21 C5 H5 120.3 . . ?
C21 C5 C45 119.4(9) . . ?
C45 C5 H5 120.3 . . ?
C59 C81 H81 120.2 . . ?
C51 C81 C59 119.7(8) . . ?
C51 C81 H81 120.2 . . ?
C47 C41 H41 120.0 . . ?
C53 C41 H41 120.0 . . ?
C53 C41 C47 119.9(9) . . ?
C15 C83 H83 121.2 . . ?
C53 C83 C15 117.5(9) . . ?
C53 C83 H83 121.2 . . ?
C63 C21 H21 119.4 . . ?
C5 C21 C63 121.2(10) . . ?
C5 C21 H21 119.4 . . ?
C9 C85 H85A 110.9 . . ?
C9 C85 H85B 110.9 . . ?
C9 C85 C43 104.2(8) . . ?
H85A C85 H85B 108.9 . . ?
C43 C85 H85A 110.9 . . ?
C43 C85 H85B 110.9 . . ?
C59 C43 C85 103.3(7) . . ?
C59 C43 H43A 111.1 . . ?
C59 C43 H43B 111.1 . . ?
C85 C43 H43A 111.1 . . ?
C85 C43 H43B 111.1 . . ?
H43A C43 H43B 109.1 . . ?
C12 C87 H87 119.3 . . ?
C39 C87 C12 121.4(9) . . ?
C39 C87 H87 119.3 . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C56 C89 C100 103.6(7) . . ?
C56 C89 H89A 111.0 . . ?
C56 C89 H89B 111.0 . . ?
C100 C89 H89A 111.0 . . ?
C100 C89 H89B 111.0 . . ?
H89A C89 H89B 109.0 . . ?
C104 C45 C5 121.1(10) . . ?
C104 C45 H45 119.4 . . ?
C5 C45 H45 119.4 . . ?
O3 C91 H91A 109.5 . . ?
O3 C91 H91B 109.5 . . ?
O3 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C90 C23 C69 119.4(8) . . ?
C90 C23 H23 120.3 . . ?
C69 C23 H23 120.3 . . ?
C61 C93 H93 119.8 . . ?
C69 C93 C61 120.5(8) . . ?
C69 C93 H93 119.8 . . ?
C62 C47 C41 119.4(9) . . ?
C62 C47 H47 120.3 . . ?
C41 C47 H47 120.3 . . ?
C19 C95 H95 120.1 . . ?
C79 C95 C19 119.8(9) . . ?
C79 C95 H95 120.1 . . ?
O3 C3 C32 113.4(8) . . ?
C51 C3 O3 124.9(9) . . ?
C51 C3 C32 121.7(9) . . ?
C28 C97 C33 118.8(9) . . ?
C28 C97 H97 120.6 . . ?
C33 C97 H97 120.6 . . ?
Rh2 C49 H49 119.9 . . ?
C82 C49 Rh2 72.1(5) . . ?
C82 C49 H49 126.5 . . ?
C71 C49 Rh2 73.4(5) . . ?
C71 C49 C82 107.0(7) . . ?
C71 C49 H49 126.5 . . ?
N4 C99 H99A 109.5 . . ?
N4 C99 H99B 109.5 . . ?
N4 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
O7 C25 H25A 109.5 . . ?
O7 C25 H25B 109.5 . . ?
O7 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C80 C101 H101 119.0 . . ?
C112 C101 C80 122.0(9) . . ?
C112 C101 H101 119.0 . . ?
C81 C51 H51 119.8 . . ?
C3 C51 C81 120.3(9) . . ?
C3 C51 H51 119.8 . . ?
C105 C103 H103 120.4 . . ?
C111 C103 H103 120.4 . . ?
C111 C103 C105 119.2(9) . . ?
C9 C13 H13A 110.5 . . ?
C9 C13 H13B 110.5 . . ?
H13A C13 H13B 108.7 . . ?
C109 C13 C9 106.0(8) . . ?
C109 C13 H13A 110.5 . . ?
C109 C13 H13B 110.5 . . ?
C73 C105 C103 121.4(9) . . ?
C73 C105 H105 119.3 . . ?
C103 C105 H105 119.3 . . ?
C41 C53 H53 118.7 . . ?
C83 C53 C41 122.6(9) . . ?
C83 C53 H53 118.7 . . ?
C65 C107 H107 120.1 . . ?
C75 C107 C65 119.9(9) . . ?
C75 C107 H107 120.1 . . ?
Cl1 C27 Cl6 109.5(5) . . ?
Cl1 C27 H27A 109.8 . . ?
Cl1 C27 H27B 109.8 . . ?
Cl6 C27 H27A 109.8 . . ?
Cl6 C27 H27B 109.8 . . ?
H27A C27 H27B 108.2 . . ?
C80 C109 C13 104.4(8) . . ?
C80 C109 H10A 110.9 . . ?
C80 C109 H10B 110.9 . . ?
C13 C109 H10A 110.9 . . ?
C13 C109 H10B 110.9 . . ?
H10A C109 H10B 108.9 . . ?
Cl10 C55 H55A 109.5 . . ?
Cl10 C55 H55B 109.5 . . ?
Cl3 C55 Cl10 110.9(6) . . ?
Cl3 C55 H55A 109.5 . . ?
Cl3 C55 H55B 109.5 . . ?
H55A C55 H55B 108.0 . . ?
C50 C111 H111 119.7 . . ?
C103 C111 C50 120.7(8) . . ?
C103 C111 H111 119.7 . . ?
Cl4 C7 Cl8 111.0(7) . . ?
Cl4 C7 H7A 109.4 . . ?
Cl4 C7 H7B 109.4 . . ?
Cl8 C7 H7A 109.4 . . ?
Cl8 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
Cl12 C113 H11D 108.0 . . ?
Cl12 C113 H11E 108.0 . . ?
Cl7 C113 Cl12 117.1(9) . . ?
Cl7 C113 H11D 108.0 . . ?
Cl7 C113 H11E 108.0 . . ?
H11D C113 H11E 107.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Rh1 P1 C90 C34 -1.9(8) . . . . ?
Rh1 P1 C90 C23 178.6(6) . . . . ?
Rh1 P1 C102 C104 -79.2(7) . . . . ?
Rh1 P1 C102 C63 104.2(7) . . . . ?
Rh1 P1 C116 C12 118.6(7) . . . . ?
Rh1 P1 C116 C98 -53.8(7) . . . . ?
Rh1 N1 C6 O4 -168.1(7) . . . . ?
Rh1 N1 C6 C38 11.0(9) . . . . ?
Rh1 C1 C38 C6 -3.1(10) . . . . ?
Rh1 C1 C38 N3 177.9(5) . . . . ?
Rh1 C1 C62 C15 -176.8(7) . . . . ?
Rh1 C1 C62 C47 4.1(16) . . . . ?
Rh1 C16 C42 C54 125.3(7) . . . . ?
Rh1 C16 C42 C92 -62.4(5) . . . . ?
Rh1 C16 C46 C58 -50.6(11) . . . . ?
Rh1 C16 C84 C60 61.7(5) . . . . ?
Rh1 C42 C54 C32 174.2(5) . . . . ?
Rh1 C42 C92 C60 -59.5(5) . . . . ?
Rh1 C60 C84 C16 -64.9(5) . . . . ?
Rh1 C60 C92 C42 62.5(5) . . . . ?
Rh2 P2 C50 C20 -0.7(8) . . . . ?
Rh2 P2 C50 C111 177.1(6) . . . . ?
Rh2 P2 C94 C86 115.7(7) . . . . ?
Rh2 P2 C94 C88 -56.3(7) . . . . ?
Rh2 P2 C31 C110 109.6(6) . . . . ?
Rh2 P2 C31 C2 -78.8(7) . . . . ?
Rh2 N2 C10 O2 -169.2(6) . . . . ?
Rh2 N2 C10 C8 11.6(8) . . . . ?
Rh2 C4 C8 N4 176.7(5) . . . . ?
Rh2 C4 C8 C10 -2.7(9) . . . . ?
Rh2 C4 C28 C76 -174.7(7) . . . . ?
Rh2 C4 C28 C97 8.1(16) . . . . ?
Rh2 C14 C36 C30 -51.8(11) . . . . ?
Rh2 C14 C70 C108 126.9(7) . . . . ?
Rh2 C14 C70 C71 -62.1(6) . . . . ?
Rh2 C14 C82 C49 62.4(5) . . . . ?
Rh2 C70 C108 C44 172.6(6) . . . . ?
Rh2 C70 C71 C49 -59.9(6) . . . . ?
Rh2 C82 C49 C71 65.7(6) . . . . ?
Rh2 C71 C49 C82 -64.7(5) . . . . ?
P1 C90 C23 C69 175.1(7) . . . . ?
P1 C102 C104 C45 -176.2(7) . . . . ?
P1 C102 C63 C21 176.7(8) . . . . ?
P2 C50 C111 C103 -177.7(8) . . . . ?
P2 C31 C2 C75 -174.5(7) . . . . ?
O1 N1 C6 O4 -5.1(12) . . . . ?
O1 N1 C6 C38 174.0(6) . . . . ?
O4 C6 C38 C1 174.4(8) . . . . ?
O4 C6 C38 N3 -6.8(14) . . . . ?
O6 C24 C30 C22 -177.2(7) . . . . ?
O6 C24 C30 C36 2.3(10) . . . . ?
O6 C24 C96 C77 176.8(8) . . . . ?
O8 C52 C58 C46 0.2(11) . . . . ?
O8 C52 C58 C66 -176.8(7) . . . . ?
O8 C52 C112 C101 176.7(8) . . . . ?
O5 N2 C10 O2 -6.2(11) . . . . ?
O5 N2 C10 C8 174.5(6) . . . . ?
N1 C6 C38 C1 -4.7(10) . . . . ?
N1 C6 C38 N3 174.1(8) . . . . ?
N4 C8 C10 O2 -3.9(14) . . . . ?
N4 C8 C10 N2 175.3(7) . . . . ?
O3 C3 C51 C81 -179.5(8) . . . . ?
O7 C78 C35 C114 -179.2(8) . . . . ?
C1 C62 C15 N3 -1.0(9) . . . . ?
C1 C62 C15 C83 179.1(8) . . . . ?
C1 C62 C47 C41 -178.7(9) . . . . ?
C4 C8 C10 O2 175.4(8) . . . . ?
C4 C8 C10 N2 -5.4(10) . . . . ?
C4 C28 C76 N4 0.0(9) . . . . ?
C4 C28 C76 C74 -179.1(8) . . . . ?
C4 C28 C97 C33 178.0(9) . . . . ?
C8 N4 C76 C28 0.3(9) . . . . ?
C8 N4 C76 C74 179.3(8) . . . . ?
C8 C4 C28 C76 -0.3(9) . . . . ?
C8 C4 C28 C97 -177.4(9) . . . . ?
N3 C15 C83 C53 -179.8(10) . . . . ?
C14 C70 C108 C44 76.8(9) . . . . ?
C14 C70 C71 Rh2 62.9(5) . . . . ?
C14 C70 C71 C49 3.0(9) . . . . ?
C14 C82 C49 Rh2 -65.2(5) . . . . ?
C14 C82 C49 C71 0.5(9) . . . . ?
C16 C42 C54 C32 78.5(9) . . . . ?
C16 C42 C92 Rh1 63.0(5) . . . . ?
C16 C42 C92 C60 3.5(8) . . . . ?
C16 C46 C58 C52 86.9(9) . . . . ?
C16 C46 C58 C66 -96.3(10) . . . . ?
C18 C44 C78 O7 -178.4(7) . . . . ?
C18 C44 C78 C35 1.3(13) . . . . ?
C18 C44 C108 C70 -96.2(9) . . . . ?
C18 C56 C114 C35 0.8(13) . . . . ?
C18 C56 C89 C100 13.9(10) . . . . ?
C18 C72 C100 C89 30.9(8) . . . . ?
C18 C72 C106 C17 163.8(7) . . . . ?
C20 C50 C111 C103 0.2(14) . . . . ?
C20 C73 C105 C103 -3.0(18) . . . . ?
C22 C30 C36 C14 -95.3(9) . . . . ?
C22 C72 C100 C89 165.1(7) . . . . ?
C22 C72 C106 C17 33.7(8) . . . . ?
C22 C29 C17 C106 19.1(9) . . . . ?
C22 C29 C77 C96 1.6(13) . . . . ?
C24 C30 C36 C14 85.2(9) . . . . ?
C24 C96 C77 C29 -0.4(13) . . . . ?
C26 O8 C52 C58 179.3(7) . . . . ?
C26 O8 C52 C112 0.6(12) . . . . ?
C28 C4 C8 N4 0.5(9) . . . . ?
C28 C4 C8 C10 -178.9(7) . . . . ?
C30 C22 C72 C18 44.2(12) . . . . ?
C30 C22 C72 C100 -78.9(10) . . . . ?
C30 C22 C72 C106 163.2(8) . . . . ?
C30 C22 C29 C17 177.1(7) . . . . ?
C30 C22 C29 C77 -1.9(12) . . . . ?
C30 C24 C96 C77 -0.5(12) . . . . ?
C32 C67 C9 C66 36.1(14) . . . . ?
C32 C67 C9 C85 162.9(9) . . . . ?
C32 C67 C9 C13 -82.5(11) . . . . ?
C32 C3 C51 C81 1.6(13) . . . . ?
C34 C90 C23 C69 -4.4(12) . . . . ?
C34 C61 C93 C69 -3.7(15) . . . . ?
C36 C14 C70 Rh2 -133.3(8) . . . . ?
C36 C14 C70 C108 -6.4(12) . . . . ?
C36 C14 C70 C71 164.5(7) . . . . ?
C36 C14 C82 Rh2 131.0(7) . . . . ?
C36 C14 C82 C49 -166.6(7) . . . . ?
C38 C1 C62 C15 0.9(9) . . . . ?
C38 C1 C62 C47 -178.2(9) . . . . ?
C38 N3 C15 C62 0.8(10) . . . . ?
C38 N3 C15 C83 -179.3(9) . . . . ?
C40 O1 N1 Rh1 -120.6(6) . . . . ?
C40 O1 N1 C6 76.1(8) . . . . ?
C42 C16 C46 C58 52.3(11) . . . . ?
C42 C16 C84 Rh1 -61.1(5) . . . . ?
C42 C16 C84 C60 0.6(9) . . . . ?
C44 C18 C56 C114 1.7(12) . . . . ?
C44 C18 C56 C89 179.4(8) . . . . ?
C44 C18 C72 C22 36.7(12) . . . . ?
C44 C18 C72 C100 164.2(8) . . . . ?
C44 C18 C72 C106 -79.3(10) . . . . ?
C44 C78 C35 C114 1.0(14) . . . . ?
C46 C16 C42 Rh1 -135.1(8) . . . . ?
C46 C16 C42 C54 -9.7(12) . . . . ?
C46 C16 C42 C92 162.5(7) . . . . ?
C46 C16 C84 Rh1 133.0(7) . . . . ?
C46 C16 C84 C60 -165.3(7) . . . . ?
C46 C58 C66 C80 -176.4(8) . . . . ?
C46 C58 C66 C9 -2.2(14) . . . . ?
C48 O5 N2 Rh2 -120.3(6) . . . . ?
C48 O5 N2 C10 76.6(8) . . . . ?
C50 P2 C94 C86 -8.8(8) . . . . ?
C50 P2 C94 C88 179.1(7) . . . . ?
C50 P2 C31 C110 -122.3(7) . . . . ?
C50 P2 C31 C2 49.3(7) . . . . ?
C50 C20 C73 C105 3.2(15) . . . . ?
C52 C58 C66 C80 0.5(13) . . . . ?
C52 C58 C66 C9 174.6(9) . . . . ?
C52 C112 C101 C80 -0.4(15) . . . . ?
C54 C32 C67 C59 168.3(8) . . . . ?
C54 C32 C67 C9 -19.3(13) . . . . ?
C54 C32 C3 O3 9.4(11) . . . . ?
C54 C32 C3 C51 -171.6(8) . . . . ?
C54 C42 C92 Rh1 -124.6(7) . . . . ?
C54 C42 C92 C60 175.9(7) . . . . ?
C56 C18 C44 C78 -2.7(12) . . . . ?
C56 C18 C44 C108 170.4(7) . . . . ?
C56 C18 C72 C22 -150.8(7) . . . . ?
C56 C18 C72 C100 -23.3(8) . . . . ?
C56 C18 C72 C106 93.2(8) . . . . ?
C56 C114 C35 C78 -2.1(13) . . . . ?
C58 C52 C112 C101 -1.9(13) . . . . ?
C58 C66 C80 C101 -2.6(15) . . . . ?
C58 C66 C80 C109 179.9(9) . . . . ?
C58 C66 C9 C67 43.2(14) . . . . ?
C58 C66 C9 C85 -80.1(12) . . . . ?
C58 C66 C9 C13 164.8(10) . . . . ?
C62 C1 C38 C6 178.6(7) . . . . ?
C62 C1 C38 N3 -0.4(9) . . . . ?
C62 C15 C83 C53 0.1(14) . . . . ?
C64 C98 C116 P1 174.8(8) . . . . ?
C64 C98 C116 C12 2.0(13) . . . . ?
C64 C39 C87 C12 -0.6(15) . . . . ?
C66 C80 C101 C112 2.6(16) . . . . ?
C66 C80 C109 C13 14.1(12) . . . . ?
C66 C9 C85 C43 165.4(7) . . . . ?
C66 C9 C13 C109 28.9(10) . . . . ?
C68 C74 C76 N4 -179.4(8) . . . . ?
C68 C74 C76 C28 -0.5(13) . . . . ?
C68 C33 C97 C28 1.0(15) . . . . ?
C70 C14 C36 C30 50.3(11) . . . . ?
C70 C14 C82 Rh2 -61.1(5) . . . . ?
C70 C14 C82 C49 1.3(9) . . . . ?
C70 C71 C49 Rh2 62.6(6) . . . . ?
C70 C71 C49 C82 -2.1(9) . . . . ?
C72 C18 C44 C78 168.9(8) . . . . ?
C72 C18 C44 C108 -18.0(13) . . . . ?
C72 C18 C56 C114 -171.5(7) . . . . ?
C72 C18 C56 C89 6.1(9) . . . . ?
C72 C22 C30 C24 174.5(8) . . . . ?
C72 C22 C30 C36 -5.0(12) . . . . ?
C72 C22 C29 C17 2.4(10) . . . . ?
C72 C22 C29 C77 -176.5(8) . . . . ?
C72 C100 C89 C56 -27.7(9) . . . . ?
C72 C106 C17 C29 -32.4(8) . . . . ?
C74 C68 C33 C97 -3.1(16) . . . . ?
C76 N4 C8 C4 -0.5(9) . . . . ?
C76 N4 C8 C10 178.9(7) . . . . ?
C76 C28 C97 C33 1.1(13) . . . . ?
C78 C44 C108 C70 76.7(9) . . . . ?
C80 C66 C9 C67 -142.1(9) . . . . ?
C80 C66 C9 C85 94.6(10) . . . . ?
C80 C66 C9 C13 -20.5(10) . . . . ?
C82 C14 C36 C30 -144.5(8) . . . . ?
C82 C14 C70 Rh2 59.5(5) . . . . ?
C82 C14 C70 C108 -173.5(7) . . . . ?
C82 C14 C70 C71 -2.6(9) . . . . ?
C84 C16 C42 Rh1 59.8(5) . . . . ?
C84 C16 C42 C54 -174.9(7) . . . . ?
C84 C16 C42 C92 -2.6(8) . . . . ?
C84 C16 C46 C58 -145.0(8) . . . . ?
C84 C60 C92 Rh1 -65.6(5) . . . . ?
C84 C60 C92 C42 -3.1(8) . . . . ?
C86 C79 C95 C19 -0.2(16) . . . . ?
C88 C19 C95 C79 3.6(17) . . . . ?
C90 P1 C102 C104 51.2(7) . . . . ?
C90 P1 C102 C63 -125.4(8) . . . . ?
C90 P1 C116 C12 -6.7(8) . . . . ?
C90 P1 C116 C98 -179.1(7) . . . . ?
C90 C34 C61 C93 1.6(14) . . . . ?
C92 C42 C54 C32 -92.7(9) . . . . ?
C92 C60 C84 Rh1 66.4(5) . . . . ?
C92 C60 C84 C16 1.5(9) . . . . ?
C94 P2 C50 C20 118.5(7) . . . . ?
C94 P2 C50 C111 -63.7(8) . . . . ?
C94 P2 C31 C110 -12.2(8) . . . . ?
C94 P2 C31 C2 159.4(7) . . . . ?
C94 C86 C79 C95 -1.6(15) . . . . ?
C94 C88 C19 C95 -5.3(16) . . . . ?
C96 C24 C30 C22 0.2(11) . . . . ?
C96 C24 C30 C36 179.8(7) . . . . ?
C98 C64 C39 C87 1.5(16) . . . . ?
C100 C72 C106 C17 -85.4(8) . . . . ?
C102 P1 C90 C34 -134.0(7) . . . . ?
C102 P1 C90 C23 46.5(7) . . . . ?
C102 P1 C116 C12 -113.0(7) . . . . ?
C102 P1 C116 C98 74.6(7) . . . . ?
C102 C104 C45 C5 -1.2(15) . . . . ?
C102 C63 C21 C5 -0.3(16) . . . . ?
C104 C102 C63 C21 0.1(14) . . . . ?
C106 C72 C100 C89 -83.1(8) . . . . ?
C108 C44 C78 O7 8.2(11) . . . . ?
C108 C44 C78 C35 -172.0(8) . . . . ?
C108 C70 C71 Rh2 -126.3(8) . . . . ?
C108 C70 C71 C49 173.8(7) . . . . ?
C110 C31 C2 C75 -2.6(13) . . . . ?
C110 C65 C107 C75 1.5(16) . . . . ?
C112 C52 C58 C46 178.9(8) . . . . ?
C112 C52 C58 C66 1.9(12) . . . . ?
C114 C56 C89 C100 -168.8(9) . . . . ?
C116 P1 C90 C34 117.5(7) . . . . ?
C116 P1 C90 C23 -61.9(7) . . . . ?
C116 P1 C102 C104 159.9(7) . . . . ?
C116 P1 C102 C63 -16.7(8) . . . . ?
C116 C12 C87 C39 0.5(14) . . . . ?
C29 C22 C30 C24 0.9(11) . . . . ?
C29 C22 C30 C36 -178.6(7) . . . . ?
C29 C22 C72 C18 -141.7(7) . . . . ?
C29 C22 C72 C100 95.3(8) . . . . ?
C29 C22 C72 C106 -22.6(8) . . . . ?
C59 C67 C9 C66 -150.7(8) . . . . ?
C59 C67 C9 C85 -23.9(9) . . . . ?
C59 C67 C9 C13 90.7(9) . . . . ?
C59 C81 C51 C3 -1.6(14) . . . . ?
C15 N3 C38 C1 -0.2(10) . . . . ?
C15 N3 C38 C6 -179.1(8) . . . . ?
C15 C62 C47 C41 2.3(13) . . . . ?
C15 C83 C53 C41 0.8(16) . . . . ?
C61 C34 C90 P1 -177.1(7) . . . . ?
C61 C34 C90 C23 2.4(12) . . . . ?
C31 P2 C50 C20 -131.7(7) . . . . ?
C31 P2 C50 C111 46.1(8) . . . . ?
C31 P2 C94 C86 -114.5(7) . . . . ?
C31 P2 C94 C88 73.5(8) . . . . ?
C31 C110 C65 C107 -1.5(14) . . . . ?
C31 C2 C75 C107 2.7(15) . . . . ?
C63 C102 C104 C45 0.6(13) . . . . ?
C2 C75 C107 C65 -2.1(16) . . . . ?
C65 C110 C31 P2 173.7(7) . . . . ?
C65 C110 C31 C2 2.0(12) . . . . ?
C33 C68 C74 C76 2.8(14) . . . . ?
C67 C32 C54 C42 -94.4(9) . . . . ?
C67 C32 C3 O3 -177.7(7) . . . . ?
C67 C32 C3 C51 1.2(12) . . . . ?
C67 C59 C81 C51 -1.3(14) . . . . ?
C67 C59 C43 C85 12.2(11) . . . . ?
C67 C9 C85 C43 30.5(9) . . . . ?
C67 C9 C13 C109 161.1(8) . . . . ?
C17 C29 C77 C96 -177.2(9) . . . . ?
C71 C70 C108 C44 -92.5(9) . . . . ?
C9 C66 C80 C101 -177.9(9) . . . . ?
C9 C66 C80 C109 4.6(12) . . . . ?
C9 C85 C43 C59 -26.5(10) . . . . ?
C9 C13 C109 C80 -26.7(11) . . . . ?
C73 C20 C50 P2 176.1(7) . . . . ?
C73 C20 C50 C111 -1.8(13) . . . . ?
C37 O6 C24 C30 175.5(7) . . . . ?
C37 O6 C24 C96 -1.9(11) . . . . ?
C19 C88 C94 P2 175.9(8) . . . . ?
C19 C88 C94 C86 3.5(14) . . . . ?
C77 C29 C17 C106 -162.0(9) . . . . ?
C39 C64 C98 C116 -2.3(15) . . . . ?
C79 C86 C94 P2 -172.0(7) . . . . ?
C79 C86 C94 C88 0.0(13) . . . . ?
C81 C59 C67 C32 4.3(13) . . . . ?
C81 C59 C67 C9 -169.5(8) . . . . ?
C81 C59 C43 C85 -171.2(10) . . . . ?
C21 C5 C45 C104 1.1(16) . . . . ?
C85 C9 C13 C109 -88.1(10) . . . . ?
C43 C59 C67 C32 -178.7(8) . . . . ?
C43 C59 C67 C9 7.4(10) . . . . ?
C43 C59 C81 C51 -177.7(9) . . . . ?
C87 C12 C116 P1 -173.5(7) . . . . ?
C87 C12 C116 C98 -1.1(12) . . . . ?
C11 N3 C38 C1 -177.7(8) . . . . ?
C11 N3 C38 C6 3.4(14) . . . . ?
C11 N3 C15 C62 178.3(8) . . . . ?
C11 N3 C15 C83 -1.7(15) . . . . ?
C89 C56 C114 C35 -176.4(9) . . . . ?
C45 C5 C21 C63 -0.4(16) . . . . ?
C91 O3 C3 C32 -171.1(9) . . . . ?
C91 O3 C3 C51 10.0(14) . . . . ?
C23 C69 C93 C61 1.7(15) . . . . ?
C93 C69 C23 C90 2.4(14) . . . . ?
C47 C62 C15 N3 178.3(8) . . . . ?
C47 C62 C15 C83 -1.6(13) . . . . ?
C47 C41 C53 C83 -0.2(17) . . . . ?
C3 C32 C54 C42 78.0(9) . . . . ?
C3 C32 C67 C59 -4.2(12) . . . . ?
C3 C32 C67 C9 168.2(8) . . . . ?
C97 C28 C76 N4 177.7(7) . . . . ?
C97 C28 C76 C74 -1.4(12) . . . . ?
C99 N4 C8 C4 -179.3(8) . . . . ?
C99 N4 C8 C10 0.1(13) . . . . ?
C99 N4 C76 C28 179.1(8) . . . . ?
C99 N4 C76 C74 -1.9(14) . . . . ?
C25 O7 C78 C44 -172.8(10) . . . . ?
C25 O7 C78 C35 7.5(14) . . . . ?
C101 C80 C109 C13 -162.9(12) . . . . ?
C13 C9 C85 C43 -83.9(10) . . . . ?
C105 C103 C111 C50 0.0(17) . . . . ?
C53 C41 C47 C62 -1.4(14) . . . . ?
C109 C80 C101 C112 179.4(11) . . . . ?
C111 C103 C105 C73 1.5(19) . . . . ?

_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 -0.110 0.076 0.644 140.2 39.6 ?
2 0.226 0.443 0.127 114.6 40.3 ?
3 0.110 0.576 0.356 140.2 41.8 ?
4 -0.226 0.943 0.873 114.6 42.6 ?
5 0.196 0.534 0.840 13.8 0.0 ?
6 0.320 0.487 0.661 16.5 0.0 ?
7 0.319 -0.014 0.793 7.2 0.9 ?
8 0.680 -0.013 0.339 16.5 0.0 ?
9 0.681 0.486 0.207 7.2 0.9 ?
10 0.804 0.034 0.160 13.8 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.847(9)
2 0.153(9)

