# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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 
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data_230629zh_szz_zx_4_0m
_database_code_depnum_ccdc_archive 'CCDC 2442408'
loop_
_audit_author_name
_audit_author_address
'xi zhang'
;Nan Jing university
China
;
_audit_update_record             
;
2025-04-09 deposited with the CCDC.	2026-03-24 downloaded from the CCDC.
;
_audit_creation_date             2023-07-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H38 Cl N O2 P Rh'
_chemical_formula_sum            'C43 H38 Cl N O2 P Rh'
_chemical_formula_weight         770.07
_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 0.0137 0.0067 '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 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -0.0161 2.8414 '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                   9.5231(3)
_cell_length_b                   10.2273(3)
_cell_length_c                   34.4380(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3354.11(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9995
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      53.989
_cell_measurement_theta_min      3.922
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.774
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.5988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1005 before and 0.0649 after correction.
The Ratio of minimum to maximum transmission is 0.7978.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            25213
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.005
_diffrn_reflns_theta_min         3.923
_diffrn_ambient_temperature      193.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 VENTURE Metaljet'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.19937059999999998
_diffrn_source_voltage           69.71
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.751
_reflns_Friedel_fraction_full    0.991
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                5832
_reflns_number_total             6148
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.621
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details 
;
 Flack x determined using 2380 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.016(6)
_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     442
_refine_ls_number_reflns         6148
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0266
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0273P)²+1.2018P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0615
_refine_ls_wR_factor_ref         0.0627
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C36(H36), C39(H39), C40(H40), C43(H43)
2.b Secondary CH2 refined with riding coordinates:
 C33(H33a,H33b), C34(H34a,H34b), C35(H35a,H35b), C37(H37a,H37b), C38(H38a,
 H38b), C41(H41a,H41b), C42(H42a,H42b)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24),
  C25(H25), C28(H28), C29(H29), C30(H30)
;
_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 0.71259(3) 0.37971(3) 0.61771(2) 0.02124(8) Uani 1 1 d . . . . .
Cl1 Cl 0.59349(12) 0.20972(11) 0.58513(4) 0.0418(3) Uani 1 1 d . . . . .
P1 P 0.53905(10) 0.51572(10) 0.60224(3) 0.0207(2) Uani 1 1 d . . . . .
O1 O 0.3807(2) 0.4676(2) 0.61404(8) 0.0219(6) Uani 1 1 d . . . . .
O005 O 0.5447(3) 0.6512(2) 0.62698(8) 0.0238(6) Uani 1 1 d . . . . .
N1 N 0.5127(3) 0.5563(3) 0.55682(10) 0.0249(8) Uani 1 1 d . . . . .
C1 C 0.3540(4) 0.5356(4) 0.68014(12) 0.0218(9) Uani 1 1 d . . . . .
C2 C 0.3670(4) 0.4367(4) 0.65329(12) 0.0226(9) Uani 1 1 d . . . . .
C3 C 0.3641(5) 0.3029(4) 0.66313(14) 0.0304(10) Uani 1 1 d . . . . .
H3 H 0.371001 0.237954 0.643509 0.036 Uiso 1 1 calc R U . . .
C4 C 0.3513(5) 0.2684(5) 0.70074(14) 0.0344(11) Uani 1 1 d . . . . .
H4 H 0.340963 0.178716 0.707338 0.041 Uiso 1 1 calc R U . . .
C5 C 0.3532(4) 0.3637(5) 0.73060(12) 0.0295(10) Uani 1 1 d . . . . .
C6 C 0.3564(4) 0.4990(4) 0.72036(12) 0.0247(9) Uani 1 1 d . . . . .
C7 C 0.3689(4) 0.5918(5) 0.75054(12) 0.0309(10) Uani 1 1 d . . . . .
H7 H 0.373642 0.682218 0.744339 0.037 Uiso 1 1 calc R U . . .
C8 C 0.3744(5) 0.5533(6) 0.78863(14) 0.0422(13) Uani 1 1 d . . . . .
H8 H 0.385483 0.617080 0.808449 0.051 Uiso 1 1 calc R U . . .
C9 C 0.3640(5) 0.4210(6) 0.79864(15) 0.0463(15) Uani 1 1 d . . . . .
H9 H 0.363184 0.395806 0.825189 0.056 Uiso 1 1 calc R U . . .
C10 C 0.3549(5) 0.3286(6) 0.77036(15) 0.0425(13) Uani 1 1 d . . . . .
H10 H 0.349695 0.238925 0.777404 0.051 Uiso 1 1 calc R U . . .
C11 C 0.3105(5) 0.9286(4) 0.63719(13) 0.0320(10) Uani 1 1 d . . . . .
H11 H 0.303618 1.015560 0.627699 0.038 Uiso 1 1 calc R U . . .
C12 C 0.4152(4) 0.8499(4) 0.62405(12) 0.0280(9) Uani 1 1 d . . . . .
H12 H 0.479406 0.880716 0.605027 0.034 Uiso 1 1 calc R U . . .
C13 C 0.4277(4) 0.7221(4) 0.63890(12) 0.0238(9) Uani 1 1 d . . . . .
C14 C 0.3381(4) 0.6721(4) 0.66639(11) 0.0217(9) Uani 1 1 d . . . . .
C15 C 0.2227(4) 0.7530(4) 0.67878(11) 0.0232(8) Uani 1 1 d . . . . .
C16 C 0.2123(5) 0.8836(4) 0.66459(12) 0.0292(8) Uani 1 1 d . . . . .
C17 C 0.1009(5) 0.9637(5) 0.67776(15) 0.0378(11) Uani 1 1 d . . . . .
H17 H 0.096129 1.052086 0.669344 0.045 Uiso 1 1 calc R U . . .
C18 C 0.0012(5) 0.9174(5) 0.70200(16) 0.0421(13) Uani 1 1 d . . . . .
H18 H -0.072389 0.973100 0.710575 0.051 Uiso 1 1 calc R U . . .
C19 C 0.0064(4) 0.7861(5) 0.71461(14) 0.0350(11) Uani 1 1 d . . . . .
H19 H -0.065731 0.752691 0.730863 0.042 Uiso 1 1 calc R U . . .
C20 C 0.1147(4) 0.7072(4) 0.70355(13) 0.0291(10) Uani 1 1 d . . . . .
H20 H 0.117683 0.619554 0.712656 0.035 Uiso 1 1 calc R U . . .
C21 C 0.7194(5) 0.7847(4) 0.55583(13) 0.0334(10) Uani 1 1 d . . . . .
H21 H 0.621582 0.786140 0.550410 0.040 Uiso 1 1 calc R U . . .
C22 C 0.7800(6) 0.8883(5) 0.57601(14) 0.0427(11) Uani 1 1 d . . . . .
H22 H 0.722957 0.958788 0.584601 0.051 Uiso 1 1 calc R U . . .
C23 C 0.9213(6) 0.8892(5) 0.58360(15) 0.0483(13) Uani 1 1 d . . . . .
H23 H 0.961962 0.959835 0.597558 0.058 Uiso 1 1 calc R U . . .
C24 C 1.0043(5) 0.7874(5) 0.57090(16) 0.0463(13) Uani 1 1 d . . . . .
H24 H 1.102487 0.788653 0.575707 0.056 Uiso 1 1 calc R U . . .
C25 C 0.9452(5) 0.6843(5) 0.55133(14) 0.0381(11) Uani 1 1 d . . . . .
H25 H 1.003497 0.614614 0.542846 0.046 Uiso 1 1 calc R U . . .
C26 C 0.7997(5) 0.6795(4) 0.54351(12) 0.0293(9) Uani 1 1 d . . . . .
C27 C 0.7403(4) 0.5708(4) 0.52011(12) 0.0258(9) Uani 1 1 d . . . . .
C28 C 0.8190(5) 0.5226(5) 0.48902(13) 0.0347(11) Uani 1 1 d . . . . .
H28 H 0.911353 0.555018 0.484945 0.042 Uiso 1 1 calc R U . . .
C29 C 0.7667(6) 0.4300(5) 0.46428(14) 0.0401(12) Uani 1 1 d . . . . .
H29 H 0.823010 0.398358 0.443537 0.048 Uiso 1 1 calc R U . . .
C30 C 0.6322(5) 0.3824(5) 0.46941(13) 0.0411(11) Uani 1 1 d . . . . .
H30 H 0.595556 0.319867 0.451713 0.049 Uiso 1 1 calc R U . . .
C31 C 0.5504(5) 0.4250(5) 0.50004(13) 0.0350(11) Uani 1 1 d . . . . .
C32 C 0.6059(4) 0.5160(4) 0.52582(12) 0.0261(9) Uani 1 1 d . . . . .
C33 C 0.4055(5) 0.3742(6) 0.50709(17) 0.0507(13) Uani 1 1 d . . . . .
H33A H 0.411618 0.299645 0.525343 0.061 Uiso 1 1 calc R U . . .
H33B H 0.367786 0.340302 0.482256 0.061 Uiso 1 1 calc R U . . .
C34 C 0.3024(5) 0.4724(6) 0.52328(15) 0.0477(13) Uani 1 1 d . . . . .
H34A H 0.243749 0.428811 0.543156 0.057 Uiso 1 1 calc R U . . .
H34B H 0.239502 0.501657 0.502106 0.057 Uiso 1 1 calc R U . . .
C35 C 0.3712(4) 0.5911(5) 0.54131(14) 0.0361(12) Uani 1 1 d . . . . .
H35A H 0.380743 0.660846 0.521543 0.043 Uiso 1 1 calc R U . . .
H35B H 0.311596 0.624838 0.562618 0.043 Uiso 1 1 calc R U . . .
C36 C 0.9134(4) 0.2686(4) 0.61176(13) 0.0276(9) Uani 1 1 d . . . . .
H36 H 0.911391 0.199387 0.591267 0.033 Uiso 1 1 calc R U . . .
C37 C 1.0258(4) 0.3717(5) 0.60573(13) 0.0348(10) Uani 1 1 d . . . . .
H37A H 1.024307 0.400103 0.578257 0.042 Uiso 1 1 calc R U . . .
H37B H 1.118908 0.332267 0.610915 0.042 Uiso 1 1 calc R U . . .
C38 C 1.0070(4) 0.4922(5) 0.63198(14) 0.0347(11) Uani 1 1 d . . . . .
H38A H 1.048193 0.473558 0.657786 0.042 Uiso 1 1 calc R U . . .
H38B H 1.058743 0.566846 0.620594 0.042 Uiso 1 1 calc R U . . .
C39 C 0.8534(4) 0.5300(4) 0.63702(13) 0.0271(9) Uani 1 1 d . . . . .
H39 H 0.829831 0.619319 0.627170 0.033 Uiso 1 1 calc R U . . .
C40 C 0.7688(5) 0.4879(4) 0.66781(12) 0.0294(9) Uani 1 1 d . . . . .
H40 H 0.696516 0.553170 0.675986 0.035 Uiso 1 1 calc R U . . .
C41 C 0.8131(6) 0.3960(5) 0.69973(12) 0.0393(11) Uani 1 1 d . . . . .
H41A H 0.727846 0.362357 0.712822 0.047 Uiso 1 1 calc R U . . .
H41B H 0.867780 0.445819 0.719184 0.047 Uiso 1 1 calc R U . . .
C42 C 0.9013(5) 0.2795(5) 0.68608(13) 0.0378(11) Uani 1 1 d . . . . .
H42A H 1.001375 0.305578 0.685141 0.045 Uiso 1 1 calc R U . . .
H42B H 0.892183 0.207348 0.705080 0.045 Uiso 1 1 calc R U . . .
C43 C 0.8567(5) 0.2310(4) 0.64630(13) 0.0285(10) Uani 1 1 d . . . . .
H43 H 0.818830 0.139759 0.646292 0.034 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 Cl1 2.3597(11) . ?
Rh1 P1 2.2249(11) . ?
Rh1 C36 2.234(4) . ?
Rh1 C39 2.145(4) . ?
Rh1 C40 2.118(4) . ?
Rh1 C43 2.273(4) . ?
P1 O1 1.637(3) . ?
P1 O005 1.628(3) . ?
P1 N1 1.637(3) . ?
O1 C2 1.394(5) . ?
O005 C13 1.392(5) . ?
N1 C32 1.448(5) . ?
N1 C35 1.493(5) . ?
C1 C2 1.376(6) . ?
C1 C6 1.435(6) . ?
C1 C14 1.483(6) . ?
C2 C3 1.410(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.348(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.417(7) . ?
C5 C6 1.427(6) . ?
C5 C10 1.416(6) . ?
C6 C7 1.413(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.371(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.400(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.360(8) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.359(6) . ?
C11 C16 1.406(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.408(6) . ?
C13 C14 1.373(6) . ?
C14 C15 1.439(5) . ?
C15 C16 1.426(6) . ?
C15 C20 1.416(6) . ?
C16 C17 1.415(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.350(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.412(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.364(6) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.392(6) . ?
C21 C26 1.387(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.371(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.378(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.372(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.413(7) . ?
C26 C27 1.485(6) . ?
C27 C28 1.397(6) . ?
C27 C32 1.411(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.367(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.382(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.382(6) . ?
C31 C32 1.390(6) . ?
C31 C33 1.495(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.511(8) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.513(7) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36 1.0000 . ?
C36 C37 1.517(6) . ?
C36 C43 1.362(6) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.539(6) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.523(6) . ?
C39 H39 1.0000 . ?
C39 C40 1.400(6) . ?
C40 H40 1.0000 . ?
C40 C41 1.506(6) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.532(6) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.518(6) . ?
C43 H43 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Rh1 Cl1 89.41(4) . . ?
P1 Rh1 C36 158.75(12) . . ?
P1 Rh1 C43 166.07(12) . . ?
C36 Rh1 Cl1 89.61(12) . . ?
C36 Rh1 C43 35.16(15) . . ?
C39 Rh1 Cl1 167.33(12) . . ?
C39 Rh1 P1 95.20(12) . . ?
C39 Rh1 C36 81.82(16) . . ?
C39 Rh1 C43 88.16(16) . . ?
C40 Rh1 Cl1 153.32(13) . . ?
C40 Rh1 P1 93.24(12) . . ?
C40 Rh1 C36 97.11(17) . . ?
C40 Rh1 C39 38.32(17) . . ?
C40 Rh1 C43 81.02(16) . . ?
C43 Rh1 Cl1 90.18(12) . . ?
O1 P1 Rh1 115.89(10) . . ?
O005 P1 Rh1 112.49(11) . . ?
O005 P1 O1 99.01(14) . . ?
O005 P1 N1 106.82(17) . . ?
N1 P1 Rh1 120.06(13) . . ?
N1 P1 O1 99.91(16) . . ?
C2 O1 P1 113.3(2) . . ?
C13 O005 P1 124.9(2) . . ?
C32 N1 P1 122.6(3) . . ?
C32 N1 C35 110.9(3) . . ?
C35 N1 P1 122.7(3) . . ?
C2 C1 C6 117.1(4) . . ?
C2 C1 C14 119.1(3) . . ?
C6 C1 C14 123.8(4) . . ?
O1 C2 C3 117.1(4) . . ?
C1 C2 O1 119.6(4) . . ?
C1 C2 C3 123.4(4) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 C2 119.2(4) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 121.0(4) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 C6 119.2(4) . . ?
C10 C5 C4 121.8(4) . . ?
C10 C5 C6 119.0(4) . . ?
C5 C6 C1 119.4(4) . . ?
C7 C6 C1 122.4(4) . . ?
C7 C6 C5 118.1(4) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 C6 120.9(5) . . ?
C8 C7 H7 119.5 . . ?
C7 C8 H8 119.6 . . ?
C7 C8 C9 120.7(5) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0(5) . . ?
C10 C9 H9 120.0 . . ?
C5 C10 H10 119.4 . . ?
C9 C10 C5 121.1(5) . . ?
C9 C10 H10 119.4 . . ?
C12 C11 H11 119.4 . . ?
C12 C11 C16 121.2(4) . . ?
C16 C11 H11 119.4 . . ?
C11 C12 H12 120.3 . . ?
C11 C12 C13 119.4(4) . . ?
C13 C12 H12 120.3 . . ?
O005 C13 C12 116.4(4) . . ?
C14 C13 O005 120.5(4) . . ?
C14 C13 C12 122.9(4) . . ?
C13 C14 C1 120.5(4) . . ?
C13 C14 C15 117.7(4) . . ?
C15 C14 C1 121.6(4) . . ?
C16 C15 C14 119.3(4) . . ?
C20 C15 C14 122.9(4) . . ?
C20 C15 C16 117.7(4) . . ?
C11 C16 C15 119.3(4) . . ?
C11 C16 C17 121.6(4) . . ?
C17 C16 C15 119.0(4) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 C16 121.5(4) . . ?
C18 C17 H17 119.3 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 119.9(4) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.2(5) . . ?
C20 C19 H19 119.9 . . ?
C15 C20 H20 119.3 . . ?
C19 C20 C15 121.5(4) . . ?
C19 C20 H20 119.3 . . ?
C22 C21 H21 119.5 . . ?
C26 C21 H21 119.5 . . ?
C26 C21 C22 121.0(5) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.5(5) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.8(5) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.1(5) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 119.2 . . ?
C24 C25 C26 121.5(5) . . ?
C26 C25 H25 119.2 . . ?
C21 C26 C25 117.1(4) . . ?
C21 C26 C27 122.5(4) . . ?
C25 C26 C27 120.2(4) . . ?
C28 C27 C26 118.4(4) . . ?
C28 C27 C32 117.0(4) . . ?
C32 C27 C26 124.5(4) . . ?
C27 C28 H28 119.1 . . ?
C29 C28 C27 121.7(4) . . ?
C29 C28 H28 119.1 . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C30 120.1(5) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 119.7 . . ?
C31 C30 C29 120.6(5) . . ?
C31 C30 H30 119.7 . . ?
C30 C31 C32 119.0(4) . . ?
C30 C31 C33 122.3(5) . . ?
C32 C31 C33 118.7(4) . . ?
C27 C32 N1 123.1(4) . . ?
C31 C32 N1 115.4(4) . . ?
C31 C32 C27 121.4(4) . . ?
C31 C33 H33A 108.4 . . ?
C31 C33 H33B 108.4 . . ?
C31 C33 C34 115.4(5) . . ?
H33A C33 H33B 107.5 . . ?
C34 C33 H33A 108.4 . . ?
C34 C33 H33B 108.4 . . ?
C33 C34 H34A 108.8 . . ?
C33 C34 H34B 108.8 . . ?
C33 C34 C35 113.8(4) . . ?
H34A C34 H34B 107.7 . . ?
C35 C34 H34A 108.8 . . ?
C35 C34 H34B 108.8 . . ?
N1 C35 C34 110.3(4) . . ?
N1 C35 H35A 109.6 . . ?
N1 C35 H35B 109.6 . . ?
C34 C35 H35A 109.6 . . ?
C34 C35 H35B 109.6 . . ?
H35A C35 H35B 108.1 . . ?
Rh1 C36 H36 114.1 . . ?
C37 C36 Rh1 105.3(3) . . ?
C37 C36 H36 114.1 . . ?
C43 C36 Rh1 74.0(2) . . ?
C43 C36 H36 114.1 . . ?
C43 C36 C37 126.6(4) . . ?
C36 C37 H37A 108.9 . . ?
C36 C37 H37B 108.9 . . ?
C36 C37 C38 113.2(4) . . ?
H37A C37 H37B 107.8 . . ?
C38 C37 H37A 108.9 . . ?
C38 C37 H37B 108.9 . . ?
C37 C38 H38A 109.1 . . ?
C37 C38 H38B 109.1 . . ?
H38A C38 H38B 107.8 . . ?
C39 C38 C37 112.5(4) . . ?
C39 C38 H38A 109.1 . . ?
C39 C38 H38B 109.1 . . ?
Rh1 C39 H39 114.1 . . ?
C38 C39 Rh1 112.5(3) . . ?
C38 C39 H39 114.1 . . ?
C40 C39 Rh1 69.8(2) . . ?
C40 C39 C38 124.1(4) . . ?
C40 C39 H39 114.1 . . ?
Rh1 C40 H40 113.8 . . ?
C39 C40 Rh1 71.9(2) . . ?
C39 C40 H40 113.8 . . ?
C39 C40 C41 125.7(4) . . ?
C41 C40 Rh1 109.8(3) . . ?
C41 C40 H40 113.8 . . ?
C40 C41 H41A 108.6 . . ?
C40 C41 H41B 108.6 . . ?
C40 C41 C42 114.5(4) . . ?
H41A C41 H41B 107.6 . . ?
C42 C41 H41A 108.6 . . ?
C42 C41 H41B 108.6 . . ?
C41 C42 H42A 109.2 . . ?
C41 C42 H42B 109.2 . . ?
H42A C42 H42B 107.9 . . ?
C43 C42 C41 112.2(4) . . ?
C43 C42 H42A 109.2 . . ?
C43 C42 H42B 109.2 . . ?
Rh1 C43 H43 114.0 . . ?
C36 C43 Rh1 70.8(2) . . ?
C36 C43 C42 125.8(4) . . ?
C36 C43 H43 114.0 . . ?
C42 C43 Rh1 110.0(3) . . ?
C42 C43 H43 114.0 . . ?

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 O1 C2 54.8(3) . . . . ?
Rh1 P1 O005 C13 -146.4(3) . . . . ?
Rh1 P1 N1 C32 -5.4(4) . . . . ?
Rh1 P1 N1 C35 150.7(3) . . . . ?
Rh1 C36 C37 C38 41.4(4) . . . . ?
Rh1 C36 C43 C42 -101.2(4) . . . . ?
Rh1 C39 C40 C41 101.8(4) . . . . ?
Rh1 C40 C41 C42 39.8(5) . . . . ?
P1 O1 C2 C1 78.0(4) . . . . ?
P1 O1 C2 C3 -103.4(4) . . . . ?
P1 O005 C13 C12 -117.8(4) . . . . ?
P1 O005 C13 C14 67.8(5) . . . . ?
P1 N1 C32 C27 -73.6(5) . . . . ?
P1 N1 C32 C31 110.6(4) . . . . ?
P1 N1 C35 C34 -94.9(4) . . . . ?
O1 P1 O005 C13 -23.4(3) . . . . ?
O1 P1 N1 C32 -133.3(3) . . . . ?
O1 P1 N1 C35 22.8(4) . . . . ?
O1 C2 C3 C4 179.8(4) . . . . ?
O005 P1 O1 C2 -65.7(3) . . . . ?
O005 P1 N1 C32 124.1(3) . . . . ?
O005 P1 N1 C35 -79.8(4) . . . . ?
O005 C13 C14 C1 -7.8(6) . . . . ?
O005 C13 C14 C15 177.1(3) . . . . ?
N1 P1 O1 C2 -174.7(3) . . . . ?
N1 P1 O005 C13 79.9(3) . . . . ?
C1 C2 C3 C4 -1.6(7) . . . . ?
C1 C6 C7 C8 -178.3(4) . . . . ?
C1 C14 C15 C16 -179.9(4) . . . . ?
C1 C14 C15 C20 -2.3(6) . . . . ?
C2 C1 C6 C5 -8.2(6) . . . . ?
C2 C1 C6 C7 168.5(4) . . . . ?
C2 C1 C14 C13 -49.1(5) . . . . ?
C2 C1 C14 C15 125.8(4) . . . . ?
C2 C3 C4 C5 -5.5(7) . . . . ?
C3 C4 C5 C6 5.4(6) . . . . ?
C3 C4 C5 C10 -173.2(4) . . . . ?
C4 C5 C6 C1 1.6(6) . . . . ?
C4 C5 C6 C7 -175.3(4) . . . . ?
C4 C5 C10 C9 176.6(4) . . . . ?
C5 C6 C7 C8 -1.6(6) . . . . ?
C6 C1 C2 O1 -173.1(3) . . . . ?
C6 C1 C2 C3 8.4(6) . . . . ?
C6 C1 C14 C13 131.1(4) . . . . ?
C6 C1 C14 C15 -54.1(6) . . . . ?
C6 C5 C10 C9 -2.1(7) . . . . ?
C6 C7 C8 C9 -1.7(7) . . . . ?
C7 C8 C9 C10 3.2(7) . . . . ?
C8 C9 C10 C5 -1.2(7) . . . . ?
C10 C5 C6 C1 -179.7(4) . . . . ?
C10 C5 C6 C7 3.4(6) . . . . ?
C11 C12 C13 O005 -174.1(4) . . . . ?
C11 C12 C13 C14 0.0(6) . . . . ?
C11 C16 C17 C18 175.4(4) . . . . ?
C12 C11 C16 C15 -0.1(6) . . . . ?
C12 C11 C16 C17 -178.5(4) . . . . ?
C12 C13 C14 C1 178.3(4) . . . . ?
C12 C13 C14 C15 3.2(6) . . . . ?
C13 C14 C15 C16 -4.8(6) . . . . ?
C13 C14 C15 C20 172.7(4) . . . . ?
C14 C1 C2 O1 7.1(6) . . . . ?
C14 C1 C2 C3 -171.4(4) . . . . ?
C14 C1 C6 C5 171.6(4) . . . . ?
C14 C1 C6 C7 -11.6(6) . . . . ?
C14 C15 C16 C11 3.4(6) . . . . ?
C14 C15 C16 C17 -178.2(4) . . . . ?
C14 C15 C20 C19 -179.7(4) . . . . ?
C15 C16 C17 C18 -3.0(7) . . . . ?
C16 C11 C12 C13 -1.7(6) . . . . ?
C16 C15 C20 C19 -2.1(6) . . . . ?
C16 C17 C18 C19 -0.3(7) . . . . ?
C17 C18 C19 C20 2.4(7) . . . . ?
C18 C19 C20 C15 -1.2(7) . . . . ?
C20 C15 C16 C11 -174.3(4) . . . . ?
C20 C15 C16 C17 4.1(6) . . . . ?
C21 C22 C23 C24 0.5(8) . . . . ?
C21 C26 C27 C28 137.7(4) . . . . ?
C21 C26 C27 C32 -39.1(6) . . . . ?
C22 C21 C26 C25 -1.9(6) . . . . ?
C22 C21 C26 C27 -176.6(4) . . . . ?
C22 C23 C24 C25 -1.1(8) . . . . ?
C23 C24 C25 C26 0.3(8) . . . . ?
C24 C25 C26 C21 1.2(7) . . . . ?
C24 C25 C26 C27 176.1(4) . . . . ?
C25 C26 C27 C28 -36.9(6) . . . . ?
C25 C26 C27 C32 146.3(4) . . . . ?
C26 C21 C22 C23 1.1(7) . . . . ?
C26 C27 C28 C29 -174.7(4) . . . . ?
C26 C27 C32 N1 -3.2(6) . . . . ?
C26 C27 C32 C31 172.3(4) . . . . ?
C27 C28 C29 C30 0.7(7) . . . . ?
C28 C27 C32 N1 -180.0(4) . . . . ?
C28 C27 C32 C31 -4.5(6) . . . . ?
C28 C29 C30 C31 -1.7(7) . . . . ?
C29 C30 C31 C32 -0.4(7) . . . . ?
C29 C30 C31 C33 -178.8(5) . . . . ?
C30 C31 C32 N1 179.4(4) . . . . ?
C30 C31 C32 C27 3.6(7) . . . . ?
C30 C31 C33 C34 -145.4(5) . . . . ?
C31 C33 C34 C35 -18.2(7) . . . . ?
C32 N1 C35 C34 63.6(5) . . . . ?
C32 C27 C28 C29 2.4(6) . . . . ?
C32 C31 C33 C34 36.2(7) . . . . ?
C33 C31 C32 N1 -2.2(6) . . . . ?
C33 C31 C32 C27 -178.0(4) . . . . ?
C33 C34 C35 N1 -28.7(6) . . . . ?
C35 N1 C32 C27 127.8(4) . . . . ?
C35 N1 C32 C31 -48.0(5) . . . . ?
C36 C37 C38 C39 -38.2(5) . . . . ?
C37 C36 C43 Rh1 97.4(4) . . . . ?
C37 C36 C43 C42 -3.8(7) . . . . ?
C37 C38 C39 Rh1 13.7(5) . . . . ?
C37 C38 C39 C40 93.8(5) . . . . ?
C38 C39 C40 Rh1 -104.1(4) . . . . ?
C38 C39 C40 C41 -2.3(7) . . . . ?
C39 C40 C41 C42 -41.8(7) . . . . ?
C40 C41 C42 C43 -35.1(6) . . . . ?
C41 C42 C43 Rh1 13.1(5) . . . . ?
C41 C42 C43 C36 93.4(5) . . . . ?
C43 C36 C37 C38 -39.8(6) . . . . ?

_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_240728lu_szz_zx_1_0m
_database_code_depnum_ccdc_archive 'CCDC 2442477'
loop_
_audit_author_name
_audit_author_address
'xi zhang'
;Nan Jing university
China
;
_audit_update_record             
;
2025-04-09 deposited with the CCDC.	2026-03-24 downloaded from the CCDC.
;
_audit_creation_date             2024-07-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H30 N O2 P'
_chemical_formula_sum            'C40 H30 N O2 P'
_chemical_formula_weight         587.62
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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                   8.4470(3)
_cell_length_b                   11.8239(4)
_cell_length_c                   33.0145(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3297.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7690
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      24.93
_cell_measurement_theta_min      2.47
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.986
_exptl_absorpt_coefficient_mu    0.118
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6376
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1020 before and 0.0571 after correction.
The Ratio of minimum to maximum transmission is 0.8556.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_av_unetI/netI     0.0535
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            25970
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.436
_diffrn_reflns_theta_min         1.829
_diffrn_ambient_temperature      193.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           40.0
_diffrn_source_power             1.8
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.757
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                4818
_reflns_number_total             6064
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.201
_refine_diff_density_min         -0.205
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details 
;
 Flack x determined using 1648 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.09(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         6064
_refine_ls_number_restraints     409
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0564
_refine_ls_restrained_S_all      1.012
_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)+(0.0750P)²+1.3413P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1384
_refine_ls_wR_factor_ref         0.1521
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C38-C11 \\sim C38-C11A
 with sigma of 0.02
 C11-C27 \\sim C11A-C27A
 with sigma of 0.02
 C11-C7 \\sim C11A-C7A
 with sigma of 0.02
 C13-C27 \\sim C13A-C27A
 with sigma of 0.02
 C13-C33 \\sim C13A-C33A
 with sigma of 0.02
 C27-C15 \\sim C27A-C15A
 with sigma of 0.02
 C7-C9 \\sim C7A-C9A
 with sigma of 0.02
 C7-C37 \\sim C7A-C37A
 with sigma of 0.02
 C15-C2 \\sim C15A-C2A
 with sigma of 0.02
 C15-C19 \\sim C15A-C19A
 with sigma of 0.02
 C2-C35 \\sim C2A-C35A
 with sigma of 0.02
 C33-C35 \\sim C33A-C35A
 with sigma of 0.02
 C9-C19 \\sim C9A-C19A
 with sigma of 0.02
 C38-C27 \\sim C38-C27A
 with sigma of 0.04
 C38-C7 \\sim C38-C7A
 with sigma of 0.04
 C11-C13 \\sim C11A-C13A
 with sigma of 0.04
 C11-C15 \\sim C11A-C15A
 with sigma of 0.04
 C11-C9 \\sim C11A-C9A
 with sigma of 0.04
 C11-C37 \\sim C11A-C37A
 with sigma of 0.04
 C13-C15 \\sim C13A-C15A
 with sigma of 0.04
 C13-C35 \\sim C13A-C35A
 with sigma of 0.04
 C27-C7 \\sim C27A-C7A
 with sigma of 0.04
 C27-C2 \\sim C27A-C2A
 with sigma of 0.04
 C27-C33 \\sim C27A-C33A
 with sigma of 0.04
 C27-C19 \\sim C27A-C19A
 with sigma of 0.04
 C7-C19 \\sim C7A-C19A
 with sigma of 0.04
 C15-C35 \\sim C15A-C35A
 with sigma of 0.04
 C15-C9 \\sim C15A-C9A
 with sigma of 0.04
 C2-C33 \\sim C2A-C33A
 with sigma of 0.04
 C2-C19 \\sim C2A-C19A
 with sigma of 0.04
 C9-C37 \\sim C9A-C37A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C11 \\sim C13 \\sim C27 \\sim C7 \\sim C15 \\sim C2 \\sim C33 \\sim C35 \\sim
C9 \\sim C37 \\sim C19 \\sim C37A \\sim C7A \\sim C11A \\sim C27A \\sim C15A
\\sim C19A \\sim C9A \\sim C2A \\sim C35A \\sim C33A \\sim C13A: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Others
 Sof(C37A)=Sof(H37D)=Sof(H37E)=Sof(H37F)=Sof(C7A)=Sof(C11A)=Sof(C27A)=
 Sof(C15A)=Sof(C19A)=Sof(H19A)=Sof(C9A)=Sof(H9A)=Sof(C2A)=Sof(H2A)=Sof(C35A)=
 Sof(H35A)=Sof(C33A)=Sof(H33A)=Sof(C13A)=Sof(H13A)=1-FVAR(1)
 Sof(C11)=Sof(C13)=Sof(H13)=Sof(C27)=Sof(C7)=Sof(C15)=Sof(C2)=Sof(H2)=Sof(C33)=
 Sof(H33)=Sof(C35)=Sof(H35)=Sof(C9)=Sof(H9)=Sof(C37)=Sof(H37A)=Sof(H37B)=
 Sof(H37C)=Sof(C19)=Sof(H19)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C17(H17A,H17B), C39(H39A,H39B)
5.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C12(H12), C14(H14), C20(H20), C26(H26), C28(H28), C30(H30),
 C32(H32), C34(H34), C40(H40), C5(H5), C23(H23), C25(H25), C13(H13), C29(H29),
 C31(H31), C2(H2), C33(H33), C35(H35), C9(H9), C19(H19), C19A(H19A), C9A(H9A),
 C2A(H2A), C35A(H35A), C33A(H33A), C13A(H13A)
5.c Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C37A(H37D,H37E,H37F)
;
_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
P1 P 0.38128(15) 0.60637(10) 0.40627(3) 0.0381(3) Uani 1 1 d . . . . .
O1 O 0.3540(4) 0.7307(2) 0.38387(9) 0.0460(8) Uani 1 1 d . . . . .
O2 O 0.3827(4) 0.5266(2) 0.36490(8) 0.0356(7) Uani 1 1 d . . . . .
C1 C 0.3314(5) 0.7080(3) 0.31144(13) 0.0334(9) Uani 1 1 d . . . . .
N1 N 0.5744(5) 0.5929(3) 0.41551(11) 0.0468(10) Uani 1 1 d . . . . .
C4 C 0.4937(5) 0.8340(4) 0.26870(14) 0.0379(10) Uani 1 1 d . . . . .
C6 C 0.3859(5) 0.7415(3) 0.27221(12) 0.0327(9) Uani 1 1 d . . . . .
C8 C 0.3978(6) 0.7603(3) 0.34489(13) 0.0382(10) Uani 1 1 d . . . . .
C10 C 0.5444(6) 0.8678(4) 0.22936(15) 0.0436(11) Uani 1 1 d . . . . .
H10 H 0.613680 0.930659 0.226662 0.052 Uiso 1 1 calc R U . . .
C12 C 0.3924(6) 0.7183(4) 0.19910(13) 0.0415(10) Uani 1 1 d . . . . .
H12 H 0.359437 0.678709 0.175518 0.050 Uiso 1 1 calc R U . . .
C14 C 0.4955(6) 0.8118(4) 0.19557(14) 0.0448(12) Uani 1 1 d . . . . .
H14 H 0.530818 0.835647 0.169612 0.054 Uiso 1 1 calc R U . . .
C16 C 0.2120(5) 0.6174(3) 0.31736(12) 0.0312(9) Uani 1 1 d . . . . .
C18 C 0.0622(5) 0.6174(4) 0.29627(14) 0.0397(10) Uani 1 1 d . . . . .
C20 C 0.3397(5) 0.6845(4) 0.23647(12) 0.0347(10) Uani 1 1 d . . . . .
H20 H 0.270529 0.621365 0.238395 0.042 Uiso 1 1 calc R U . . .
C22 C -0.0406(6) 0.5229(4) 0.30008(14) 0.0440(11) Uani 1 1 d . . . . .
C24 C 0.2417(5) 0.5287(3) 0.34329(12) 0.0339(10) Uani 1 1 d . . . . .
C26 C 0.5492(6) 0.8882(4) 0.30388(15) 0.0497(12) Uani 1 1 d . . . . .
H26 H 0.619120 0.950861 0.301644 0.060 Uiso 1 1 calc R U . . .
C28 C 0.0092(6) 0.7103(4) 0.27266(16) 0.0501(12) Uani 1 1 d . . . . .
H28 H 0.073373 0.776092 0.270736 0.060 Uiso 1 1 calc R U . . .
C30 C 0.5032(7) 0.8512(4) 0.34108(15) 0.0496(12) Uani 1 1 d . . . . .
H30 H 0.542828 0.887397 0.364695 0.060 Uiso 1 1 calc R U . . .
C32 C 0.1386(6) 0.4368(4) 0.34778(13) 0.0405(11) Uani 1 1 d . . . . .
H32 H 0.163118 0.377662 0.366217 0.049 Uiso 1 1 calc R U . . .
C34 C 0.0036(6) 0.4329(4) 0.32567(15) 0.0480(12) Uani 1 1 d . . . . .
H34 H -0.062657 0.368125 0.327450 0.058 Uiso 1 1 calc R U . . .
C36 C 0.6215(7) 0.5914(4) 0.45698(14) 0.0505(12) Uani 1 1 d . . . . .
C38 C 0.5484(8) 0.5180(4) 0.48494(15) 0.0567(14) Uani 1 1 d D . . . .
C40 C 0.5912(10) 0.5273(5) 0.52583(17) 0.079(2) Uani 1 1 d . . . . .
H40 H 0.537597 0.482492 0.545399 0.094 Uiso 1 1 calc R U . . .
C5 C -0.1829(6) 0.5215(5) 0.27802(18) 0.0645(15) Uani 1 1 d . . . . .
H5 H -0.249751 0.457057 0.279548 0.077 Uiso 1 1 calc R U . . .
C21 C 0.7445(8) 0.6619(5) 0.4684(2) 0.0679(17) Uani 1 1 d . . . . .
C11 C 0.427(3) 0.429(2) 0.4744(13) 0.064(3) Uani 0.46(2) 1 d D U P A 1
C23 C -0.1319(7) 0.7070(5) 0.2527(2) 0.0681(16) Uani 1 1 d . . . . .
H23 H -0.165604 0.770764 0.237422 0.082 Uiso 1 1 calc R U . . .
C3 C 0.7006(6) 0.5972(5) 0.38423(16) 0.0570(13) Uani 1 1 d . . . . .
H3A H 0.663710 0.643670 0.361137 0.068 Uiso 1 1 calc R U . . .
H3B H 0.721035 0.519790 0.374082 0.068 Uiso 1 1 calc R U . . .
C25 C -0.2270(7) 0.6111(6) 0.2544(2) 0.0772(19) Uani 1 1 d . . . . .
H25 H -0.322516 0.607852 0.239276 0.093 Uiso 1 1 calc R U . . .
C13 C 0.643(3) 0.3171(18) 0.4412(9) 0.069(4) Uani 0.46(2) 1 d D U P A 1
H13 H 0.717417 0.370678 0.450929 0.083 Uiso 0.46(2) 1 calc R U P A 1
C27 C 0.483(3) 0.3334(19) 0.4504(10) 0.067(3) Uani 0.46(2) 1 d D U P A 1
C7 C 0.270(3) 0.4393(19) 0.4839(9) 0.066(3) Uani 0.46(2) 1 d D U P A 1
C29 C 0.7076(10) 0.5989(6) 0.5381(2) 0.086(2) Uani 1 1 d . . . . .
H29 H 0.734159 0.604502 0.565989 0.103 Uiso 1 1 calc R U . . .
C15 C 0.373(3) 0.2503(16) 0.4380(8) 0.073(3) Uani 0.46(2) 1 d D U P A 1
C31 C 0.7865(9) 0.6631(7) 0.5100(3) 0.092(3) Uani 1 1 d . . . . .
H31 H 0.871748 0.709676 0.518578 0.110 Uiso 1 1 calc R U . . .
C2 C 0.436(3) 0.1560(16) 0.4150(7) 0.079(3) Uani 0.46(2) 1 d D U P A 1
H2 H 0.365083 0.100060 0.405351 0.095 Uiso 0.46(2) 1 calc R U P A 1
C33 C 0.697(3) 0.2258(17) 0.4186(7) 0.074(3) Uani 0.46(2) 1 d D U P A 1
H33 H 0.805838 0.219987 0.411459 0.089 Uiso 0.46(2) 1 calc R U P A 1
C17 C 0.8230(10) 0.7246(7) 0.4352(2) 0.103(3) Uani 1 1 d . . . . .
H17A H 0.925079 0.755788 0.444821 0.124 Uiso 1 1 calc R U . . .
H17B H 0.755282 0.788347 0.426406 0.124 Uiso 1 1 calc R U . . .
C35 C 0.591(3) 0.1443(16) 0.4067(7) 0.075(4) Uani 0.46(2) 1 d D U P A 1
H35 H 0.627493 0.079370 0.392506 0.090 Uiso 0.46(2) 1 calc R U P A 1
C9 C 0.167(3) 0.3534(17) 0.4708(7) 0.077(4) Uani 0.46(2) 1 d D U P A 1
H9 H 0.057643 0.358462 0.477187 0.092 Uiso 0.46(2) 1 calc R U P A 1
C37 C 0.207(4) 0.536(2) 0.5074(11) 0.078(6) Uani 0.46(2) 1 d D U P A 1
H37A H 0.093496 0.524183 0.512281 0.118 Uiso 0.46(2) 1 calc R U P A 1
H37B H 0.222169 0.605826 0.492010 0.118 Uiso 0.46(2) 1 calc R U P A 1
H37C H 0.262517 0.541143 0.533320 0.118 Uiso 0.46(2) 1 calc R U P A 1
C19 C 0.222(3) 0.2610(17) 0.4487(7) 0.075(4) Uani 0.46(2) 1 d D U P A 1
H19 H 0.148749 0.203727 0.440997 0.090 Uiso 0.46(2) 1 calc R U P A 1
C39 C 0.8511(9) 0.6459(8) 0.4004(3) 0.113(3) Uani 1 1 d . . . . .
H39A H 0.906029 0.687404 0.378467 0.136 Uiso 1 1 calc R U . . .
H39B H 0.921158 0.583627 0.409354 0.136 Uiso 1 1 calc R U . . .
C37A C 0.202(3) 0.5063(19) 0.5007(8) 0.076(5) Uani 0.54(2) 1 d D U P A 2
H37D H 0.277165 0.566176 0.508041 0.114 Uiso 0.54(2) 1 calc R U P A 2
H37E H 0.153068 0.475896 0.525249 0.114 Uiso 0.54(2) 1 calc R U P A 2
H37F H 0.120191 0.537508 0.482917 0.114 Uiso 0.54(2) 1 calc R U P A 2
C7A C 0.287(2) 0.4152(16) 0.4794(8) 0.069(3) Uani 0.54(2) 1 d D U P A 2
C11A C 0.445(2) 0.423(2) 0.4699(11) 0.065(3) Uani 0.54(2) 1 d D U P A 2
C27A C 0.525(2) 0.3324(16) 0.4478(8) 0.066(3) Uani 0.54(2) 1 d D U P A 2
C15A C 0.432(3) 0.2401(14) 0.4351(6) 0.072(3) Uani 0.54(2) 1 d D U P A 2
C19A C 0.277(3) 0.2371(15) 0.4423(6) 0.080(3) Uani 0.54(2) 1 d D U P A 2
H19A H 0.216622 0.176071 0.431722 0.096 Uiso 0.54(2) 1 calc R U P A 2
C9A C 0.201(2) 0.3190(15) 0.4646(6) 0.075(3) Uani 0.54(2) 1 d D U P A 2
H9A H 0.090835 0.311865 0.470277 0.090 Uiso 0.54(2) 1 calc R U P A 2
C2A C 0.510(3) 0.1497(14) 0.4124(6) 0.073(3) Uani 0.54(2) 1 d D U P A 2
H2A H 0.448963 0.088547 0.401997 0.088 Uiso 0.54(2) 1 calc R U P A 2
C35A C 0.668(3) 0.1528(15) 0.4062(6) 0.080(3) Uani 0.54(2) 1 d D U P A 2
H35A H 0.717896 0.090428 0.393440 0.095 Uiso 0.54(2) 1 calc R U P A 2
C33A C 0.757(3) 0.2441(15) 0.4178(7) 0.076(3) Uani 0.54(2) 1 d D U P A 2
H33A H 0.866552 0.246568 0.411380 0.092 Uiso 0.54(2) 1 calc R U P A 2
C13A C 0.688(2) 0.3325(16) 0.4389(8) 0.069(3) Uani 0.54(2) 1 d D U P A 2
H13A H 0.752184 0.394094 0.447554 0.082 Uiso 0.54(2) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 O1 1.662(3) . ?
P1 O2 1.660(3) . ?
P1 N1 1.667(4) . ?
O1 C8 1.384(5) . ?
O2 C24 1.389(5) . ?
C1 C6 1.430(6) . ?
C1 C8 1.385(6) . ?
C1 C16 1.484(6) . ?
N1 C36 1.426(6) . ?
N1 C3 1.485(6) . ?
C4 C6 1.428(6) . ?
C4 C10 1.425(6) . ?
C4 C26 1.407(7) . ?
C6 C20 1.414(6) . ?
C8 C30 1.401(6) . ?
C10 H10 0.9500 . ?
C10 C14 1.361(7) . ?
C12 H12 0.9500 . ?
C12 C14 1.413(7) . ?
C12 C20 1.371(6) . ?
C14 H14 0.9500 . ?
C16 C18 1.444(6) . ?
C16 C24 1.377(6) . ?
C18 C22 1.421(6) . ?
C18 C28 1.419(7) . ?
C20 H20 0.9500 . ?
C22 C34 1.409(7) . ?
C22 C5 1.406(7) . ?
C24 C32 1.400(6) . ?
C26 H26 0.9500 . ?
C26 C30 1.361(7) . ?
C28 H28 0.9500 . ?
C28 C23 1.363(8) . ?
C30 H30 0.9500 . ?
C32 H32 0.9500 . ?
C32 C34 1.355(7) . ?
C34 H34 0.9500 . ?
C36 C38 1.409(8) . ?
C36 C21 1.384(8) . ?
C38 C40 1.402(7) . ?
C38 C11 1.510(16) . ?
C38 C11A 1.511(14) . ?
C40 H40 0.9500 . ?
C40 C29 1.360(10) . ?
C5 H5 0.9500 . ?
C5 C25 1.366(8) . ?
C21 C31 1.418(9) . ?
C21 C17 1.480(10) . ?
C11 C27 1.461(16) . ?
C11 C7 1.365(17) . ?
C23 H23 0.9500 . ?
C23 C25 1.392(9) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C39 1.495(9) . ?
C25 H25 0.9500 . ?
C13 H13 0.9500 . ?
C13 C27 1.395(18) . ?
C13 C33 1.392(16) . ?
C27 C15 1.412(17) . ?
C7 C9 1.407(17) . ?
C7 C37 1.478(18) . ?
C29 H29 0.9500 . ?
C29 C31 1.373(11) . ?
C15 C2 1.451(19) . ?
C15 C19 1.33(2) . ?
C31 H31 0.9500 . ?
C2 H2 0.9500 . ?
C2 C35 1.34(2) . ?
C33 H33 0.9500 . ?
C33 C35 1.37(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C39 1.497(9) . ?
C35 H35 0.9500 . ?
C9 H9 0.9500 . ?
C9 C19 1.393(18) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C19 H19 0.9500 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C37A H37D 0.9800 . ?
C37A H37E 0.9800 . ?
C37A H37F 0.9800 . ?
C37A C7A 1.472(16) . ?
C7A C11A 1.369(15) . ?
C7A C9A 1.436(16) . ?
C11A C27A 1.464(15) . ?
C27A C15A 1.411(15) . ?
C27A C13A 1.408(16) . ?
C15A C19A 1.332(19) . ?
C15A C2A 1.461(17) . ?
C19A H19A 0.9500 . ?
C19A C9A 1.376(17) . ?
C9A H9A 0.9500 . ?
C2A H2A 0.9500 . ?
C2A C35A 1.350(19) . ?
C35A H35A 0.9500 . ?
C35A C33A 1.372(18) . ?
C33A H33A 0.9500 . ?
C33A C13A 1.383(15) . ?
C13A H13A 0.9500 . ?

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 P1 N1 107.6(2) . . ?
O2 P1 O1 97.93(15) . . ?
O2 P1 N1 95.12(18) . . ?
C8 O1 P1 126.9(3) . . ?
C24 O2 P1 114.0(3) . . ?
C6 C1 C16 122.5(4) . . ?
C8 C1 C6 117.9(4) . . ?
C8 C1 C16 119.5(4) . . ?
C36 N1 P1 116.8(4) . . ?
C36 N1 C3 117.9(4) . . ?
C3 N1 P1 124.9(3) . . ?
C10 C4 C6 118.7(4) . . ?
C26 C4 C6 119.6(4) . . ?
C26 C4 C10 121.6(4) . . ?
C4 C6 C1 119.4(4) . . ?
C20 C6 C1 122.3(4) . . ?
C20 C6 C4 118.3(4) . . ?
O1 C8 C1 121.3(4) . . ?
O1 C8 C30 116.6(4) . . ?
C1 C8 C30 121.9(4) . . ?
C4 C10 H10 119.4 . . ?
C14 C10 C4 121.3(4) . . ?
C14 C10 H10 119.4 . . ?
C14 C12 H12 119.9 . . ?
C20 C12 H12 119.9 . . ?
C20 C12 C14 120.2(4) . . ?
C10 C14 C12 120.0(4) . . ?
C10 C14 H14 120.0 . . ?
C12 C14 H14 120.0 . . ?
C18 C16 C1 122.1(4) . . ?
C24 C16 C1 120.5(4) . . ?
C24 C16 C18 117.4(4) . . ?
C22 C18 C16 119.5(4) . . ?
C28 C18 C16 122.8(4) . . ?
C28 C18 C22 117.7(4) . . ?
C6 C20 H20 119.3 . . ?
C12 C20 C6 121.5(4) . . ?
C12 C20 H20 119.3 . . ?
C34 C22 C18 119.1(4) . . ?
C5 C22 C18 119.0(5) . . ?
C5 C22 C34 121.9(5) . . ?
O2 C24 C32 117.7(4) . . ?
C16 C24 O2 119.3(4) . . ?
C16 C24 C32 122.9(4) . . ?
C4 C26 H26 119.9 . . ?
C30 C26 C4 120.2(4) . . ?
C30 C26 H26 119.9 . . ?
C18 C28 H28 119.4 . . ?
C23 C28 C18 121.3(5) . . ?
C23 C28 H28 119.4 . . ?
C8 C30 H30 119.7 . . ?
C26 C30 C8 120.6(4) . . ?
C26 C30 H30 119.7 . . ?
C24 C32 H32 120.2 . . ?
C34 C32 C24 119.5(4) . . ?
C34 C32 H32 120.2 . . ?
C22 C34 H34 119.3 . . ?
C32 C34 C22 121.3(4) . . ?
C32 C34 H34 119.3 . . ?
C38 C36 N1 120.9(5) . . ?
C21 C36 N1 117.6(5) . . ?
C21 C36 C38 121.4(5) . . ?
C36 C38 C11 125.2(18) . . ?
C36 C38 C11A 119.9(15) . . ?
C40 C38 C36 118.0(6) . . ?
C40 C38 C11 116.8(18) . . ?
C40 C38 C11A 121.6(16) . . ?
C38 C40 H40 119.3 . . ?
C29 C40 C38 121.5(7) . . ?
C29 C40 H40 119.3 . . ?
C22 C5 H5 119.3 . . ?
C25 C5 C22 121.3(5) . . ?
C25 C5 H5 119.3 . . ?
C36 C21 C31 117.2(7) . . ?
C36 C21 C17 115.9(5) . . ?
C31 C21 C17 126.8(7) . . ?
C27 C11 C38 116.3(14) . . ?
C7 C11 C38 122.9(14) . . ?
C7 C11 C27 120.6(13) . . ?
C28 C23 H23 119.7 . . ?
C28 C23 C25 120.5(6) . . ?
C25 C23 H23 119.7 . . ?
N1 C3 H3A 109.2 . . ?
N1 C3 H3B 109.2 . . ?
N1 C3 C39 112.1(5) . . ?
H3A C3 H3B 107.9 . . ?
C39 C3 H3A 109.2 . . ?
C39 C3 H3B 109.2 . . ?
C5 C25 C23 119.9(5) . . ?
C5 C25 H25 120.1 . . ?
C23 C25 H25 120.1 . . ?
C27 C13 H13 118.6 . . ?
C33 C13 H13 118.6 . . ?
C33 C13 C27 122.9(16) . . ?
C13 C27 C11 122.6(14) . . ?
C13 C27 C15 118.4(14) . . ?
C15 C27 C11 118.9(14) . . ?
C11 C7 C9 117.7(15) . . ?
C11 C7 C37 122.7(17) . . ?
C9 C7 C37 119.6(17) . . ?
C40 C29 H29 120.2 . . ?
C40 C29 C31 119.6(6) . . ?
C31 C29 H29 120.2 . . ?
C27 C15 C2 116.4(16) . . ?
C19 C15 C27 119.2(15) . . ?
C19 C15 C2 124.4(15) . . ?
C21 C31 H31 119.1 . . ?
C29 C31 C21 121.9(7) . . ?
C29 C31 H31 119.1 . . ?
C15 C2 H2 118.5 . . ?
C35 C2 C15 123.0(16) . . ?
C35 C2 H2 118.5 . . ?
C13 C33 H33 120.6 . . ?
C35 C33 C13 118.8(17) . . ?
C35 C33 H33 120.6 . . ?
C21 C17 H17A 109.9 . . ?
C21 C17 H17B 109.9 . . ?
C21 C17 C39 109.1(6) . . ?
H17A C17 H17B 108.3 . . ?
C39 C17 H17A 109.9 . . ?
C39 C17 H17B 109.9 . . ?
C2 C35 C33 120.3(16) . . ?
C2 C35 H35 119.9 . . ?
C33 C35 H35 119.9 . . ?
C7 C9 H9 119.2 . . ?
C19 C9 C7 121.5(17) . . ?
C19 C9 H9 119.2 . . ?
C7 C37 H37A 109.5 . . ?
C7 C37 H37B 109.5 . . ?
C7 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C15 C19 C9 122.1(15) . . ?
C15 C19 H19 119.0 . . ?
C9 C19 H19 119.0 . . ?
C3 C39 C17 112.3(6) . . ?
C3 C39 H39A 109.2 . . ?
C3 C39 H39B 109.2 . . ?
C17 C39 H39A 109.2 . . ?
C17 C39 H39B 109.2 . . ?
H39A C39 H39B 107.9 . . ?
H37D C37A H37E 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?
C7A C37A H37D 109.5 . . ?
C7A C37A H37E 109.5 . . ?
C7A C37A H37F 109.5 . . ?
C11A C7A C37A 122.2(14) . . ?
C11A C7A C9A 117.9(13) . . ?
C9A C7A C37A 119.6(15) . . ?
C7A C11A C38 122.6(13) . . ?
C7A C11A C27A 121.2(12) . . ?
C27A C11A C38 115.9(13) . . ?
C15A C27A C11A 116.9(13) . . ?
C13A C27A C11A 124.0(12) . . ?
C13A C27A C15A 119.1(12) . . ?
C27A C15A C2A 117.9(14) . . ?
C19A C15A C27A 121.1(13) . . ?
C19A C15A C2A 121.0(13) . . ?
C15A C19A H19A 118.7 . . ?
C15A C19A C9A 122.5(14) . . ?
C9A C19A H19A 118.7 . . ?
C7A C9A H9A 120.0 . . ?
C19A C9A C7A 120.1(14) . . ?
C19A C9A H9A 120.0 . . ?
C15A C2A H2A 120.0 . . ?
C35A C2A C15A 120.1(14) . . ?
C35A C2A H2A 120.0 . . ?
C2A C35A H35A 119.2 . . ?
C2A C35A C33A 121.6(14) . . ?
C33A C35A H35A 119.2 . . ?
C35A C33A H33A 119.9 . . ?
C35A C33A C13A 120.3(15) . . ?
C13A C33A H33A 119.9 . . ?
C27A C13A H13A 119.5 . . ?
C33A C13A C27A 120.9(13) . . ?
C33A C13A H13A 119.5 . . ?

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
P1 O1 C8 C1 64.2(6) . . . . ?
P1 O1 C8 C30 -120.4(4) . . . . ?
P1 O2 C24 C16 81.2(4) . . . . ?
P1 O2 C24 C32 -101.4(4) . . . . ?
P1 N1 C36 C38 51.0(6) . . . . ?
P1 N1 C36 C21 -130.9(5) . . . . ?
P1 N1 C3 C39 148.2(6) . . . . ?
O1 P1 O2 C24 -62.4(3) . . . . ?
O1 P1 N1 C36 113.6(4) . . . . ?
O1 P1 N1 C3 -58.1(4) . . . . ?
O1 C8 C30 C26 -178.1(5) . . . . ?
O2 P1 O1 C8 -27.0(4) . . . . ?
O2 P1 N1 C36 -146.4(4) . . . . ?
O2 P1 N1 C3 41.9(4) . . . . ?
O2 C24 C32 C34 -176.7(4) . . . . ?
C1 C6 C20 C12 179.6(4) . . . . ?
C1 C8 C30 C26 -2.8(8) . . . . ?
C1 C16 C18 C22 173.7(4) . . . . ?
C1 C16 C18 C28 -8.5(6) . . . . ?
C1 C16 C24 O2 2.1(6) . . . . ?
C1 C16 C24 C32 -175.1(4) . . . . ?
N1 P1 O1 C8 71.0(4) . . . . ?
N1 P1 O2 C24 -171.0(3) . . . . ?
N1 C36 C38 C40 -174.9(5) . . . . ?
N1 C36 C38 C11 5.3(15) . . . . ?
N1 C36 C38 C11A 13.2(14) . . . . ?
N1 C36 C21 C31 177.6(5) . . . . ?
N1 C36 C21 C17 -5.0(8) . . . . ?
N1 C3 C39 C17 -26.4(10) . . . . ?
C4 C6 C20 C12 -1.8(6) . . . . ?
C4 C10 C14 C12 0.1(7) . . . . ?
C4 C26 C30 C8 -1.2(8) . . . . ?
C6 C1 C8 O1 -178.5(4) . . . . ?
C6 C1 C8 C30 6.4(7) . . . . ?
C6 C1 C16 C18 -51.9(6) . . . . ?
C6 C1 C16 C24 127.5(4) . . . . ?
C6 C4 C10 C14 -1.8(7) . . . . ?
C6 C4 C26 C30 1.3(7) . . . . ?
C8 C1 C6 C4 -6.1(6) . . . . ?
C8 C1 C6 C20 172.5(4) . . . . ?
C8 C1 C16 C18 130.4(4) . . . . ?
C8 C1 C16 C24 -50.3(6) . . . . ?
C10 C4 C6 C1 -178.8(4) . . . . ?
C10 C4 C6 C20 2.6(6) . . . . ?
C10 C4 C26 C30 -177.5(5) . . . . ?
C14 C12 C20 C6 0.1(7) . . . . ?
C16 C1 C6 C4 176.1(4) . . . . ?
C16 C1 C6 C20 -5.3(6) . . . . ?
C16 C1 C8 O1 -0.6(6) . . . . ?
C16 C1 C8 C30 -175.7(4) . . . . ?
C16 C18 C22 C34 2.4(7) . . . . ?
C16 C18 C22 C5 -177.2(5) . . . . ?
C16 C18 C28 C23 179.1(5) . . . . ?
C16 C24 C32 C34 0.6(7) . . . . ?
C18 C16 C24 O2 -178.5(3) . . . . ?
C18 C16 C24 C32 4.2(6) . . . . ?
C18 C22 C34 C32 2.5(7) . . . . ?
C18 C22 C5 C25 -2.7(8) . . . . ?
C18 C28 C23 C25 -1.0(10) . . . . ?
C20 C12 C14 C10 0.8(7) . . . . ?
C22 C18 C28 C23 -3.1(8) . . . . ?
C22 C5 C25 C23 -1.5(10) . . . . ?
C24 C16 C18 C22 -5.6(6) . . . . ?
C24 C16 C18 C28 172.1(4) . . . . ?
C24 C32 C34 C22 -4.1(7) . . . . ?
C26 C4 C6 C1 2.3(6) . . . . ?
C26 C4 C6 C20 -176.3(4) . . . . ?
C26 C4 C10 C14 177.1(5) . . . . ?
C28 C18 C22 C34 -175.4(4) . . . . ?
C28 C18 C22 C5 4.9(7) . . . . ?
C28 C23 C25 C5 3.4(11) . . . . ?
C34 C22 C5 C25 177.6(6) . . . . ?
C36 N1 C3 C39 -23.5(8) . . . . ?
C36 C38 C40 C29 -4.6(9) . . . . ?
C36 C38 C11 C27 68(3) . . . . ?
C36 C38 C11 C7 -108(3) . . . . ?
C36 C38 C11A C7A -118(3) . . . . ?
C36 C38 C11A C27A 67(3) . . . . ?
C36 C21 C31 C29 -1.1(10) . . . . ?
C36 C21 C17 C39 -44.4(9) . . . . ?
C38 C36 C21 C31 -4.3(9) . . . . ?
C38 C36 C21 C17 173.1(6) . . . . ?
C38 C40 C29 C31 -0.6(11) . . . . ?
C38 C11 C27 C13 7(5) . . . . ?
C38 C11 C27 C15 -177(3) . . . . ?
C38 C11 C7 C9 177(3) . . . . ?
C38 C11 C7 C37 -3(5) . . . . ?
C38 C11A C27A C15A 177(2) . . . . ?
C38 C11A C27A C13A -2(4) . . . . ?
C40 C38 C11 C27 -112(3) . . . . ?
C40 C38 C11 C7 73(4) . . . . ?
C40 C38 C11A C7A 70(3) . . . . ?
C40 C38 C11A C27A -104(2) . . . . ?
C40 C29 C31 C21 3.6(11) . . . . ?
C5 C22 C34 C32 -177.8(5) . . . . ?
C21 C36 C38 C40 7.1(8) . . . . ?
C21 C36 C38 C11 -172.7(13) . . . . ?
C21 C36 C38 C11A -164.8(12) . . . . ?
C21 C17 C39 C3 60.2(10) . . . . ?
C11 C38 C40 C29 175.2(13) . . . . ?
C11 C27 C15 C2 -179(3) . . . . ?
C11 C27 C15 C19 0(4) . . . . ?
C11 C7 C9 C19 0(3) . . . . ?
C3 N1 C36 C38 -136.6(5) . . . . ?
C3 N1 C36 C21 41.5(7) . . . . ?
C13 C27 C15 C2 -3(3) . . . . ?
C13 C27 C15 C19 176(2) . . . . ?
C13 C33 C35 C2 4(3) . . . . ?
C27 C11 C7 C9 2(4) . . . . ?
C27 C11 C7 C37 -179(3) . . . . ?
C27 C13 C33 C35 -4(3) . . . . ?
C27 C15 C2 C35 2(3) . . . . ?
C27 C15 C19 C9 2(3) . . . . ?
C7 C11 C27 C13 -177(3) . . . . ?
C7 C11 C27 C15 -2(5) . . . . ?
C7 C9 C19 C15 -2(3) . . . . ?
C15 C2 C35 C33 -3(3) . . . . ?
C31 C21 C17 C39 132.7(8) . . . . ?
C2 C15 C19 C9 -180(2) . . . . ?
C33 C13 C27 C11 180(3) . . . . ?
C33 C13 C27 C15 4(4) . . . . ?
C17 C21 C31 C29 -178.2(7) . . . . ?
C37 C7 C9 C19 -180(3) . . . . ?
C19 C15 C2 C35 -176(2) . . . . ?
C37A C7A C11A C38 8(4) . . . . ?
C37A C7A C11A C27A -178(3) . . . . ?
C37A C7A C9A C19A 176(2) . . . . ?
C7A C11A C27A C15A 3(4) . . . . ?
C7A C11A C27A C13A -177(3) . . . . ?
C11A C38 C40 C29 167.2(11) . . . . ?
C11A C7A C9A C19A 1(3) . . . . ?
C11A C27A C15A C19A 1(3) . . . . ?
C11A C27A C15A C2A 179(2) . . . . ?
C11A C27A C13A C33A 180(3) . . . . ?
C27A C15A C19A C9A -4(3) . . . . ?
C27A C15A C2A C35A 4(3) . . . . ?
C15A C27A C13A C33A 0(3) . . . . ?
C15A C19A C9A C7A 3(3) . . . . ?
C15A C2A C35A C33A -5(3) . . . . ?
C19A C15A C2A C35A -178.4(17) . . . . ?
C9A C7A C11A C38 -178(3) . . . . ?
C9A C7A C11A C27A -4(4) . . . . ?
C2A C15A C19A C9A 178.0(18) . . . . ?
C2A C35A C33A C13A 4(3) . . . . ?
C35A C33A C13A C27A -2(3) . . . . ?
C13A C27A C15A C19A -179(2) . . . . ?
C13A C27A C15A C2A -1(3) . . . . ?

_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 0.029 0.010 0.344 127.2 39.8 ?
2 -0.029 0.510 0.156 127.2 39.7 ?
3 0.471 0.990 0.844 127.2 39.8 ?
4 0.529 0.490 0.656 127.2 39.8 ?

_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_230707zh_szz_zx_5_0m
_database_code_depnum_ccdc_archive 'CCDC 2442469'
loop_
_audit_author_name
_audit_author_address
'xi zhang'
;Nan Jing university
China
;
_audit_update_record             
;
2025-04-09 deposited with the CCDC.	2026-03-24 downloaded from the CCDC.
;
_audit_creation_date             2023-07-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H38 Cl Ir N O2 P'
_chemical_formula_sum            'C43 H38 Cl Ir N O2 P'
_chemical_formula_weight         859.36
_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 0.0137 0.0067 '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 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -5.7005 5.2682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 '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                   9.5448(4)
_cell_length_b                   10.2425(5)
_cell_length_c                   34.4551(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3368.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9980
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      53.991
_cell_measurement_theta_min      2.231
_shelx_estimated_absorpt_T_max   0.582
_shelx_estimated_absorpt_T_min   0.529
_exptl_absorpt_coefficient_mu    6.074
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.5282
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1297 before and 0.0820 after correction.
The Ratio of minimum to maximum transmission is 0.7037.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_unetI/netI     0.0540
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            21006
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.004
_diffrn_reflns_theta_min         2.231
_diffrn_ambient_temperature      193.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 VENTURE Metaljet'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.19937059999999998
_diffrn_source_voltage           69.71
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.751
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.990
_reflns_number_gt                5524
_reflns_number_total             6167
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.148
_refine_diff_density_min         -1.166
_refine_diff_density_rms         0.107
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.053(17)
_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     443
_refine_ls_number_reflns         6167
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0343
_refine_ls_restrained_S_all      1.052
_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)+(0.0300P)²+3.2334P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0757
_refine_ls_wR_factor_ref         0.0783
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.947(17)
 0.053(17)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C39) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4.a Ternary CH refined with riding coordinates:
 C36(H36), C39(H39), C40(H40), C43(H43)
4.b Secondary CH2 refined with riding coordinates:
 C21(H21a,H21b), C22(H22a,H22b), C23(H23a,H23b), C37(H37a,H37b), C38(H38a,
 H38b), C41(H41a,H41b), C42(H42a,H42b)
4.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C13(H13), C14(H14), C17(H17),
 C18(H18), C19(H19), C20(H20), C26(H26), C27(H27), C28(H28), C31(H31), C32(H32),
  C33(H33), C34(H34), C35(H35)
;
_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
Ir1 Ir 0.28477(4) 0.37829(3) 0.38191(2) 0.02727(10) Uani 1 1 d . . . . .
Cl1 Cl 0.3999(3) 0.2068(2) 0.41450(8) 0.0489(6) Uani 1 1 d . . . . .
P1 P 0.4581(2) 0.5151(2) 0.39730(6) 0.0265(5) Uani 1 1 d . . . . .
O1 O 0.4514(6) 0.6504(5) 0.37258(15) 0.0306(14) Uani 1 1 d . . . . .
O2 O 0.6160(6) 0.4677(5) 0.38564(17) 0.0276(12) Uani 1 1 d . . . . .
N1 N 0.4831(8) 0.5569(7) 0.4425(2) 0.0314(17) Uani 1 1 d . . . . .
C1 C 0.8954(11) 0.9645(9) 0.3232(3) 0.045(3) Uani 1 1 d . . . . .
H1 H 0.899800 1.052831 0.331491 0.054 Uiso 1 1 calc R U . . .
C2 C 0.9960(11) 0.9185(10) 0.2993(3) 0.047(3) Uani 1 1 d . . . . .
H2 H 1.069181 0.974418 0.290798 0.057 Uiso 1 1 calc R U . . .
C3 C 0.9922(10) 0.7870(10) 0.2871(3) 0.044(3) Uani 1 1 d . . . . .
H3 H 1.065711 0.753121 0.271467 0.052 Uiso 1 1 calc R U . . .
C4 C 0.8833(9) 0.7087(9) 0.2976(3) 0.036(2) Uani 1 1 d . . . . .
H4 H 0.881133 0.621195 0.288539 0.043 Uiso 1 1 calc R U . . .
C5 C 0.7734(10) 0.7536(8) 0.3217(2) 0.0292(18) Uani 1 1 d . . . . .
C6 C 0.7837(10) 0.8851(9) 0.3362(2) 0.0355(18) Uani 1 1 d . . . . .
C7 C 0.6838(10) 0.9293(8) 0.3635(3) 0.039(2) Uani 1 1 d . . . . .
H7 H 0.689753 1.016001 0.373206 0.047 Uiso 1 1 calc R U . . .
C8 C 0.5791(9) 0.8494(8) 0.3763(3) 0.035(2) Uani 1 1 d . . . . .
H8 H 0.514453 0.879149 0.395291 0.042 Uiso 1 1 calc R U . . .
C9 C 0.5677(9) 0.7211(8) 0.3609(2) 0.0276(19) Uani 1 1 d . . . . .
C10 C 0.6589(9) 0.6721(8) 0.3338(2) 0.0261(18) Uani 1 1 d . . . . .
C11 C 0.6433(9) 0.5358(8) 0.3198(2) 0.0268(19) Uani 1 1 d . . . . .
C12 C 0.6308(9) 0.4371(8) 0.3466(3) 0.0285(19) Uani 1 1 d . . . . .
C13 C 0.6328(10) 0.3035(9) 0.3363(3) 0.038(2) Uani 1 1 d . . . . .
H13 H 0.623428 0.238264 0.355752 0.045 Uiso 1 1 calc R U . . .
C14 C 0.6483(11) 0.2690(10) 0.2983(3) 0.045(2) Uani 1 1 d . . . . .
H14 H 0.659837 0.179764 0.291523 0.054 Uiso 1 1 calc R U . . .
C15 C 0.6471(9) 0.3664(11) 0.2687(2) 0.038(2) Uani 1 1 d . . . . .
C16 C 0.6431(9) 0.5004(9) 0.2792(3) 0.032(2) Uani 1 1 d . . . . .
C17 C 0.6317(9) 0.5927(10) 0.2491(2) 0.038(2) Uani 1 1 d . . . . .
H17 H 0.625437 0.682674 0.255545 0.045 Uiso 1 1 calc R U . . .
C18 C 0.6294(11) 0.5580(12) 0.2113(3) 0.051(3) Uani 1 1 d . . . . .
H18 H 0.622655 0.622911 0.191674 0.061 Uiso 1 1 calc R U . . .
C19 C 0.6370(11) 0.4251(13) 0.2010(3) 0.057(3) Uani 1 1 d . . . . .
H19 H 0.634988 0.400765 0.174425 0.068 Uiso 1 1 calc R U . . .
C20 C 0.6471(11) 0.3311(11) 0.2288(3) 0.051(3) Uani 1 1 d . . . . .
H20 H 0.654119 0.241946 0.221467 0.061 Uiso 1 1 calc R U . . .
C21 C 0.6230(10) 0.5920(10) 0.4580(3) 0.042(2) Uani 1 1 d . . . . .
H21A H 0.612481 0.661946 0.477616 0.051 Uiso 1 1 calc R U . . .
H21B H 0.681853 0.626366 0.436646 0.051 Uiso 1 1 calc R U . . .
C22 C 0.6953(11) 0.4761(12) 0.4763(3) 0.054(3) Uani 1 1 d . . . . .
H22A H 0.754421 0.506716 0.498074 0.065 Uiso 1 1 calc R U . . .
H22B H 0.757586 0.434827 0.456849 0.065 Uiso 1 1 calc R U . . .
C23 C 0.5922(11) 0.3746(13) 0.4913(3) 0.061(3) Uani 1 1 d . . . . .
H23A H 0.586238 0.302994 0.472081 0.073 Uiso 1 1 calc R U . . .
H23B H 0.630282 0.337058 0.515605 0.073 Uiso 1 1 calc R U . . .
C24 C 0.4479(11) 0.4227(9) 0.4992(3) 0.043(2) Uani 1 1 d . . . . .
C25 C 0.3902(10) 0.5138(8) 0.4736(2) 0.033(2) Uani 1 1 d . . . . .
C26 C 0.3651(13) 0.3824(12) 0.5305(3) 0.053(3) Uani 1 1 d . . . . .
H26 H 0.402579 0.322007 0.548730 0.063 Uiso 1 1 calc R U . . .
C27 C 0.2317(14) 0.4278(10) 0.5356(3) 0.050(3) Uani 1 1 d . . . . .
H27 H 0.175506 0.394456 0.556086 0.060 Uiso 1 1 calc R U . . .
C28 C 0.1797(11) 0.5200(9) 0.5115(3) 0.043(3) Uani 1 1 d . . . . .
H28 H 0.087804 0.552383 0.515980 0.052 Uiso 1 1 calc R U . . .
C29 C 0.2571(9) 0.5694(8) 0.4800(2) 0.033(2) Uani 1 1 d . . . . .
C30 C 0.1948(10) 0.6775(8) 0.4571(2) 0.035(2) Uani 1 1 d . . . . .
C31 C 0.0509(11) 0.6816(10) 0.4493(3) 0.046(3) Uani 1 1 d . . . . .
H31 H -0.006131 0.610575 0.457379 0.055 Uiso 1 1 calc R U . . .
C32 C -0.0103(13) 0.7842(11) 0.4305(4) 0.058(3) Uani 1 1 d . . . . .
H32 H -0.108857 0.785777 0.426655 0.070 Uiso 1 1 calc R U . . .
C33 C 0.0722(12) 0.8859(12) 0.4170(3) 0.058(3) Uani 1 1 d . . . . .
H33 H 0.030574 0.954852 0.402664 0.069 Uiso 1 1 calc R U . . .
C34 C 0.2129(12) 0.8878(9) 0.4243(3) 0.050(2) Uani 1 1 d . . . . .
H34 H 0.268089 0.959891 0.416058 0.060 Uiso 1 1 calc R U . . .
C35 C 0.2753(12) 0.7832(8) 0.4439(3) 0.041(2) Uani 1 1 d . . . . .
H35 H 0.373562 0.783655 0.448251 0.049 Uiso 1 1 calc R U . . .
C36 C 0.2287(11) 0.4868(8) 0.3321(2) 0.033(2) Uani 1 1 d . . . . .
H36 H 0.300646 0.552376 0.324062 0.040 Uiso 1 1 calc R U . . .
C37 C 0.1796(11) 0.3992(10) 0.2996(2) 0.046(3) Uani 1 1 d . . . . .
H37A H 0.262221 0.366846 0.285124 0.055 Uiso 1 1 calc R U . . .
H37B H 0.121732 0.451013 0.281374 0.055 Uiso 1 1 calc R U . . .
C38 C 0.0929(12) 0.2808(10) 0.3140(3) 0.046(3) Uani 1 1 d . . . . .
H38A H -0.007047 0.306026 0.315630 0.055 Uiso 1 1 calc R U . . .
H38B H 0.100888 0.208888 0.294876 0.055 Uiso 1 1 calc R U . . .
C39 C 0.1423(10) 0.2322(8) 0.3537(3) 0.035(2) Uani 1 1 d . U . . .
H39 H 0.179593 0.140999 0.353636 0.042 Uiso 1 1 calc R U . . .
C40 C 0.0860(9) 0.2706(9) 0.3887(3) 0.034(2) Uani 1 1 d . . . . .
H40 H 0.088281 0.201643 0.409255 0.040 Uiso 1 1 calc R U . . .
C41 C -0.0286(9) 0.3700(11) 0.3939(3) 0.043(2) Uani 1 1 d . . . . .
H41A H -0.031913 0.396732 0.421530 0.052 Uiso 1 1 calc R U . . .
H41B H -0.119669 0.329090 0.387475 0.052 Uiso 1 1 calc R U . . .
C42 C -0.0088(10) 0.4911(10) 0.3688(3) 0.044(3) Uani 1 1 d . . . . .
H42A H -0.050777 0.474955 0.342924 0.053 Uiso 1 1 calc R U . . .
H42B H -0.059409 0.565171 0.380745 0.053 Uiso 1 1 calc R U . . .
C43 C 0.1436(10) 0.5282(8) 0.3636(3) 0.031(2) Uani 1 1 d . . . . .
H43 H 0.167434 0.616955 0.373703 0.038 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
Ir1 Cl1 2.356(2) . ?
Ir1 P1 2.232(2) . ?
Ir1 C36 2.113(8) . ?
Ir1 C39 2.243(8) . ?
Ir1 C40 2.207(8) . ?
Ir1 C43 2.138(9) . ?
P1 O1 1.628(6) . ?
P1 O2 1.634(6) . ?
P1 N1 1.633(7) . ?
O1 C9 1.385(10) . ?
O2 C12 1.388(10) . ?
N1 C21 1.482(12) . ?
N1 C25 1.458(11) . ?
C1 H1 0.9500 . ?
C1 C2 1.348(15) . ?
C1 C6 1.413(13) . ?
C2 H2 0.9500 . ?
C2 C3 1.412(15) . ?
C3 H3 0.9500 . ?
C3 C4 1.362(13) . ?
C4 H4 0.9500 . ?
C4 C5 1.413(13) . ?
C5 C6 1.440(12) . ?
C5 C10 1.437(12) . ?
C6 C7 1.416(13) . ?
C7 H7 0.9500 . ?
C7 C8 1.365(12) . ?
C8 H8 0.9500 . ?
C8 C9 1.421(11) . ?
C9 C10 1.371(12) . ?
C10 C11 1.485(11) . ?
C11 C12 1.375(12) . ?
C11 C16 1.443(12) . ?
C12 C13 1.414(11) . ?
C13 H13 0.9500 . ?
C13 C14 1.365(13) . ?
C14 H14 0.9500 . ?
C14 C15 1.425(14) . ?
C15 C16 1.420(14) . ?
C15 C20 1.424(13) . ?
C16 C17 1.410(12) . ?
C17 H17 0.9500 . ?
C17 C18 1.350(13) . ?
C18 H18 0.9500 . ?
C18 C19 1.408(15) . ?
C19 H19 0.9500 . ?
C19 C20 1.359(16) . ?
C20 H20 0.9500 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.512(14) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.523(16) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.487(14) . ?
C24 C25 1.398(13) . ?
C24 C26 1.401(14) . ?
C25 C29 1.410(13) . ?
C26 H26 0.9500 . ?
C26 C27 1.366(16) . ?
C27 H27 0.9500 . ?
C27 C28 1.352(14) . ?
C28 H28 0.9500 . ?
C28 C29 1.407(12) . ?
C29 C30 1.484(12) . ?
C30 C31 1.401(14) . ?
C30 C35 1.404(13) . ?
C31 H31 0.9500 . ?
C31 C32 1.366(15) . ?
C32 H32 0.9500 . ?
C32 C33 1.386(16) . ?
C33 H33 0.9500 . ?
C33 C34 1.366(14) . ?
C34 H34 0.9500 . ?
C34 C35 1.400(13) . ?
C35 H35 0.9500 . ?
C36 H36 1.0000 . ?
C36 C37 1.512(12) . ?
C36 C43 1.420(12) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.549(13) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.533(13) . ?
C39 H39 1.0000 . ?
C39 C40 1.377(12) . ?
C40 H40 1.0000 . ?
C40 C41 1.505(13) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.525(13) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.513(13) . ?
C43 H43 1.0000 . ?

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 Ir1 Cl1 90.52(8) . . ?
P1 Ir1 C39 166.2(3) . . ?
C36 Ir1 Cl1 153.8(3) . . ?
C36 Ir1 P1 92.9(3) . . ?
C36 Ir1 C39 81.1(3) . . ?
C36 Ir1 C40 97.5(4) . . ?
C36 Ir1 C43 39.0(3) . . ?
C39 Ir1 Cl1 89.5(2) . . ?
C40 Ir1 Cl1 88.7(2) . . ?
C40 Ir1 P1 157.8(2) . . ?
C40 Ir1 C39 36.0(3) . . ?
C43 Ir1 Cl1 165.9(2) . . ?
C43 Ir1 P1 95.0(3) . . ?
C43 Ir1 C39 88.2(3) . . ?
C43 Ir1 C40 81.3(3) . . ?
O1 P1 Ir1 112.4(2) . . ?
O1 P1 O2 99.2(3) . . ?
O1 P1 N1 106.4(3) . . ?
O2 P1 Ir1 116.0(2) . . ?
N1 P1 Ir1 120.0(3) . . ?
N1 P1 O2 100.2(4) . . ?
C9 O1 P1 124.5(5) . . ?
C12 O2 P1 113.5(5) . . ?
C21 N1 P1 122.6(6) . . ?
C25 N1 P1 122.2(6) . . ?
C25 N1 C21 110.9(7) . . ?
C2 C1 H1 119.0 . . ?
C2 C1 C6 121.9(9) . . ?
C6 C1 H1 119.0 . . ?
C1 C2 H2 120.1 . . ?
C1 C2 C3 119.8(9) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.1(10) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 119.0 . . ?
C3 C4 C5 122.1(9) . . ?
C5 C4 H4 119.0 . . ?
C4 C5 C6 117.2(8) . . ?
C4 C5 C10 123.1(8) . . ?
C10 C5 C6 119.6(8) . . ?
C1 C6 C5 118.7(9) . . ?
C1 C6 C7 122.3(8) . . ?
C7 C6 C5 118.9(8) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 C6 121.1(8) . . ?
C8 C7 H7 119.5 . . ?
C7 C8 H8 120.3 . . ?
C7 C8 C9 119.4(8) . . ?
C9 C8 H8 120.3 . . ?
O1 C9 C8 115.8(7) . . ?
C10 C9 O1 121.0(7) . . ?
C10 C9 C8 123.0(8) . . ?
C5 C10 C11 121.8(7) . . ?
C9 C10 C5 117.9(7) . . ?
C9 C10 C11 120.2(7) . . ?
C12 C11 C10 118.7(7) . . ?
C12 C11 C16 117.8(8) . . ?
C16 C11 C10 123.5(8) . . ?
O2 C12 C13 117.5(8) . . ?
C11 C12 O2 119.7(7) . . ?
C11 C12 C13 122.8(9) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 C12 119.5(9) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.3(9) . . ?
C15 C14 H14 119.9 . . ?
C16 C15 C14 119.6(8) . . ?
C16 C15 C20 119.4(10) . . ?
C20 C15 C14 120.9(10) . . ?
C15 C16 C11 119.3(8) . . ?
C17 C16 C11 123.1(8) . . ?
C17 C16 C15 117.5(8) . . ?
C16 C17 H17 118.8 . . ?
C18 C17 C16 122.4(10) . . ?
C18 C17 H17 118.8 . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.7(10) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.8(9) . . ?
C20 C19 H19 119.6 . . ?
C15 C20 H20 120.0 . . ?
C19 C20 C15 120.1(10) . . ?
C19 C20 H20 120.0 . . ?
N1 C21 H21A 109.3 . . ?
N1 C21 H21B 109.3 . . ?
N1 C21 C22 111.8(8) . . ?
H21A C21 H21B 107.9 . . ?
C22 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
C21 C22 H22A 109.1 . . ?
C21 C22 H22B 109.1 . . ?
C21 C22 C23 112.5(9) . . ?
H22A C22 H22B 107.8 . . ?
C23 C22 H22A 109.1 . . ?
C23 C22 H22B 109.1 . . ?
C22 C23 H23A 108.3 . . ?
C22 C23 H23B 108.3 . . ?
H23A C23 H23B 107.4 . . ?
C24 C23 C22 115.7(10) . . ?
C24 C23 H23A 108.3 . . ?
C24 C23 H23B 108.3 . . ?
C25 C24 C23 118.1(9) . . ?
C25 C24 C26 117.5(10) . . ?
C26 C24 C23 124.4(10) . . ?
C24 C25 N1 115.2(9) . . ?
C24 C25 C29 121.7(8) . . ?
C29 C25 N1 122.8(8) . . ?
C24 C26 H26 119.2 . . ?
C27 C26 C24 121.6(10) . . ?
C27 C26 H26 119.2 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.1(10) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 118.9 . . ?
C27 C28 C29 122.1(10) . . ?
C29 C28 H28 118.9 . . ?
C25 C29 C30 125.3(8) . . ?
C28 C29 C25 116.7(8) . . ?
C28 C29 C30 117.9(8) . . ?
C31 C30 C29 121.2(9) . . ?
C31 C30 C35 116.8(9) . . ?
C35 C30 C29 121.9(9) . . ?
C30 C31 H31 118.9 . . ?
C32 C31 C30 122.3(10) . . ?
C32 C31 H31 118.9 . . ?
C31 C32 H32 120.2 . . ?
C31 C32 C33 119.6(11) . . ?
C33 C32 H32 120.2 . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.6(11) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 120.2 . . ?
C33 C34 C35 119.7(11) . . ?
C35 C34 H34 120.2 . . ?
C30 C35 H35 119.5 . . ?
C34 C35 C30 121.0(10) . . ?
C34 C35 H35 119.5 . . ?
Ir1 C36 H36 113.9 . . ?
C37 C36 Ir1 111.6(6) . . ?
C37 C36 H36 113.9 . . ?
C43 C36 Ir1 71.5(5) . . ?
C43 C36 H36 113.9 . . ?
C43 C36 C37 124.5(9) . . ?
C36 C37 H37A 108.9 . . ?
C36 C37 H37B 108.9 . . ?
C36 C37 C38 113.2(7) . . ?
H37A C37 H37B 107.8 . . ?
C38 C37 H37A 108.9 . . ?
C38 C37 H37B 108.9 . . ?
C37 C38 H38A 109.2 . . ?
C37 C38 H38B 109.2 . . ?
H38A C38 H38B 107.9 . . ?
C39 C38 C37 112.1(8) . . ?
C39 C38 H38A 109.2 . . ?
C39 C38 H38B 109.2 . . ?
Ir1 C39 H39 114.2 . . ?
C38 C39 Ir1 110.9(6) . . ?
C38 C39 H39 114.2 . . ?
C40 C39 Ir1 70.6(5) . . ?
C40 C39 C38 124.8(9) . . ?
C40 C39 H39 114.2 . . ?
Ir1 C40 H40 114.2 . . ?
C39 C40 Ir1 73.4(5) . . ?
C39 C40 H40 114.2 . . ?
C39 C40 C41 125.6(8) . . ?
C41 C40 Ir1 107.4(6) . . ?
C41 C40 H40 114.2 . . ?
C40 C41 H41A 109.0 . . ?
C40 C41 H41B 109.0 . . ?
C40 C41 C42 113.1(7) . . ?
H41A C41 H41B 107.8 . . ?
C42 C41 H41A 109.0 . . ?
C42 C41 H41B 109.0 . . ?
C41 C42 H42A 109.0 . . ?
C41 C42 H42B 109.0 . . ?
H42A C42 H42B 107.8 . . ?
C43 C42 C41 113.0(8) . . ?
C43 C42 H42A 109.0 . . ?
C43 C42 H42B 109.0 . . ?
Ir1 C43 H43 114.0 . . ?
C36 C43 Ir1 69.5(5) . . ?
C36 C43 C42 124.4(8) . . ?
C36 C43 H43 114.0 . . ?
C42 C43 Ir1 113.0(6) . . ?
C42 C43 H43 114.0 . . ?

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
Ir1 P1 O1 C9 -146.7(5) . . . . ?
Ir1 P1 O2 C12 55.1(5) . . . . ?
Ir1 P1 N1 C21 150.7(6) . . . . ?
Ir1 P1 N1 C25 -3.8(8) . . . . ?
Ir1 C36 C37 C38 37.2(11) . . . . ?
Ir1 C36 C43 C42 -104.5(9) . . . . ?
Ir1 C39 C40 C41 99.8(9) . . . . ?
Ir1 C40 C41 C42 38.1(9) . . . . ?
P1 O1 C9 C8 -117.4(7) . . . . ?
P1 O1 C9 C10 67.3(10) . . . . ?
P1 O2 C12 C11 77.7(8) . . . . ?
P1 O2 C12 C13 -102.6(8) . . . . ?
P1 N1 C21 C22 -94.3(9) . . . . ?
P1 N1 C25 C24 109.7(8) . . . . ?
P1 N1 C25 C29 -76.7(10) . . . . ?
O1 P1 O2 C12 -65.5(5) . . . . ?
O1 P1 N1 C21 -80.4(8) . . . . ?
O1 P1 N1 C25 125.2(7) . . . . ?
O1 C9 C10 C5 177.0(7) . . . . ?
O1 C9 C10 C11 -6.9(12) . . . . ?
O2 P1 O1 C9 -23.5(6) . . . . ?
O2 P1 N1 C21 22.5(8) . . . . ?
O2 P1 N1 C25 -132.0(7) . . . . ?
O2 C12 C13 C14 -179.5(8) . . . . ?
N1 P1 O1 C9 80.1(7) . . . . ?
N1 P1 O2 C12 -174.1(5) . . . . ?
N1 C21 C22 C23 -26.5(12) . . . . ?
N1 C25 C29 C28 -178.9(8) . . . . ?
N1 C25 C29 C30 -0.7(13) . . . . ?
C1 C2 C3 C4 3.5(16) . . . . ?
C1 C6 C7 C8 -178.3(9) . . . . ?
C2 C1 C6 C5 -3.5(14) . . . . ?
C2 C1 C6 C7 175.0(9) . . . . ?
C2 C3 C4 C5 -1.7(15) . . . . ?
C3 C4 C5 C6 -2.5(13) . . . . ?
C3 C4 C5 C10 -178.8(8) . . . . ?
C4 C5 C6 C1 5.1(12) . . . . ?
C4 C5 C6 C7 -173.4(8) . . . . ?
C4 C5 C10 C9 172.2(8) . . . . ?
C4 C5 C10 C11 -3.8(13) . . . . ?
C5 C6 C7 C8 0.1(13) . . . . ?
C5 C10 C11 C12 125.7(9) . . . . ?
C5 C10 C11 C16 -53.2(12) . . . . ?
C6 C1 C2 C3 -0.8(16) . . . . ?
C6 C5 C10 C9 -4.0(12) . . . . ?
C6 C5 C10 C11 -180.0(7) . . . . ?
C6 C7 C8 C9 -2.0(13) . . . . ?
C7 C8 C9 O1 -174.3(8) . . . . ?
C7 C8 C9 C10 0.9(13) . . . . ?
C8 C9 C10 C5 2.1(13) . . . . ?
C8 C9 C10 C11 178.2(8) . . . . ?
C9 C10 C11 C12 -50.2(12) . . . . ?
C9 C10 C11 C16 130.9(9) . . . . ?
C10 C5 C6 C1 -178.6(8) . . . . ?
C10 C5 C6 C7 2.9(12) . . . . ?
C10 C11 C12 O2 7.7(12) . . . . ?
C10 C11 C12 C13 -172.0(9) . . . . ?
C10 C11 C16 C15 171.3(8) . . . . ?
C10 C11 C16 C17 -12.0(13) . . . . ?
C11 C12 C13 C14 0.3(16) . . . . ?
C11 C16 C17 C18 -178.9(9) . . . . ?
C12 C11 C16 C15 -7.5(13) . . . . ?
C12 C11 C16 C17 169.1(8) . . . . ?
C12 C13 C14 C15 -6.8(16) . . . . ?
C13 C14 C15 C16 5.9(14) . . . . ?
C13 C14 C15 C20 -172.8(10) . . . . ?
C14 C15 C16 C11 1.4(13) . . . . ?
C14 C15 C16 C17 -175.5(9) . . . . ?
C14 C15 C20 C19 175.8(10) . . . . ?
C15 C16 C17 C18 -2.2(13) . . . . ?
C16 C11 C12 O2 -173.4(7) . . . . ?
C16 C11 C12 C13 6.9(14) . . . . ?
C16 C15 C20 C19 -2.9(15) . . . . ?
C16 C17 C18 C19 0.7(15) . . . . ?
C17 C18 C19 C20 -0.2(16) . . . . ?
C18 C19 C20 C15 1.3(16) . . . . ?
C20 C15 C16 C11 -179.9(8) . . . . ?
C20 C15 C16 C17 3.3(13) . . . . ?
C21 N1 C25 C24 -47.4(10) . . . . ?
C21 N1 C25 C29 126.2(9) . . . . ?
C21 C22 C23 C24 -21.6(14) . . . . ?
C22 C23 C24 C25 38.7(14) . . . . ?
C22 C23 C24 C26 -141.7(11) . . . . ?
C23 C24 C25 N1 -3.0(13) . . . . ?
C23 C24 C25 C29 -176.7(9) . . . . ?
C23 C24 C26 C27 -178.2(10) . . . . ?
C24 C25 C29 C28 -5.7(13) . . . . ?
C24 C25 C29 C30 172.5(8) . . . . ?
C24 C26 C27 C28 -4.3(16) . . . . ?
C25 N1 C21 C22 62.7(10) . . . . ?
C25 C24 C26 C27 1.4(15) . . . . ?
C25 C29 C30 C31 144.2(9) . . . . ?
C25 C29 C30 C35 -38.9(13) . . . . ?
C26 C24 C25 N1 177.3(8) . . . . ?
C26 C24 C25 C29 3.7(14) . . . . ?
C26 C27 C28 C29 2.0(15) . . . . ?
C27 C28 C29 C25 2.9(13) . . . . ?
C27 C28 C29 C30 -175.5(8) . . . . ?
C28 C29 C30 C31 -37.6(12) . . . . ?
C28 C29 C30 C35 139.3(9) . . . . ?
C29 C30 C31 C32 175.6(9) . . . . ?
C29 C30 C35 C34 -176.2(8) . . . . ?
C30 C31 C32 C33 2.8(17) . . . . ?
C31 C30 C35 C34 0.8(13) . . . . ?
C31 C32 C33 C34 -3.6(17) . . . . ?
C32 C33 C34 C35 3.0(16) . . . . ?
C33 C34 C35 C30 -1.7(14) . . . . ?
C35 C30 C31 C32 -1.4(15) . . . . ?
C36 C37 C38 C39 -33.0(13) . . . . ?
C37 C36 C43 Ir1 104.0(9) . . . . ?
C37 C36 C43 C42 -0.5(14) . . . . ?
C37 C38 C39 Ir1 13.5(11) . . . . ?
C37 C38 C39 C40 93.8(11) . . . . ?
C38 C39 C40 Ir1 -102.5(8) . . . . ?
C38 C39 C40 C41 -2.7(14) . . . . ?
C39 C40 C41 C42 -43.6(13) . . . . ?
C40 C41 C42 C43 -34.8(12) . . . . ?
C41 C42 C43 Ir1 13.0(10) . . . . ?
C41 C42 C43 C36 93.2(11) . . . . ?
C43 C36 C37 C38 -44.6(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.947(17)
2 0.053(17)

####################################################################### 
# 
# 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_CpTms3Br2
_database_code_depnum_ccdc_archive 'CCDC 2442475'
loop_
_audit_author_name
_audit_author_address
'Yulia Nelyubina'
;AN Nesmeyanov Institute of Organoelement Compounds
Russia
;
_audit_update_record             
;
2025-04-09 deposited with the CCDC.	2026-03-24 downloaded from the CCDC.
;
_vrf_PLAT972_CpTms3Br2           
;
PROBLEM: Check Calcd Resid. Dens.  0.62Ang From Br3            -2.72 eA-3  
RESPONSE: It arises from high absorption effects that were not fully 
acounted for.
;
_vrf_PLAT973_CpTms3Br2           
;
PROBLEM: Check Calcd Positive Resid. Density on       Rh1       1.78 eA-3  
RESPONSE: It arises from high absorption effects that were not fully 
acounted for.
;
_audit_creation_date             2025-04-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H58 Br8 Rh2 Si6'
_chemical_formula_sum            'C34 H58 Br8 Rh2 Si6'
_chemical_formula_weight         1480.44
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.4223(18)
_cell_length_b                   12.8037(10)
_cell_length_c                   18.0650(16)
_cell_angle_alpha                90
_cell_angle_beta                 104.788(6)
_cell_angle_gamma                90
_cell_volume                     5014.5(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7493
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.99
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   0.931
_shelx_estimated_absorpt_T_min   0.266
_exptl_absorpt_coefficient_mu    7.201
_exptl_absorpt_correction_T_max  0.0511
_exptl_absorpt_correction_T_min  0.0163
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1479 before and 0.0947 after correction.
The Ratio of minimum to maximum transmission is 0.3190.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.961
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2864
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1140
_diffrn_reflns_av_unetI/netI     0.0802
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            31464
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         1.879
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII Quazar'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3356
_reflns_number_total             4426
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.222
_refine_diff_density_min         -2.645
_refine_diff_density_rms         0.264
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4426
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1099
_refine_ls_R_factor_gt           0.0838
_refine_ls_restrained_S_all      1.129
_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)+466.7681P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2041
_refine_ls_wR_factor_ref         0.2262
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Ternary CH refined with riding coordinates:
 C14(H14)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2)
3.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C11(H11A,H11B,H11C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C),
 C17(H17A,H17B,H17C)
;
_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 0.43202(5) 0.41118(9) 0.48462(7) 0.0289(3) Uani 1 1 d . . . . .
Br1 Br 0.36572(8) 0.56084(13) 0.50403(11) 0.0428(5) Uani 1 1 d . . . . .
Br2 Br 0.48200(7) 0.52537(12) 0.40352(9) 0.0344(4) Uani 1 1 d . . . . .
Br3 Br 0.52961(11) 0.16992(18) 0.65860(13) 0.0630(6) Uani 1 1 d . . . . .
Br4 Br 0.49968(9) 0.10990(15) 0.35585(11) 0.0479(5) Uani 1 1 d . . . . .
Si1 Si 0.3591(2) 0.2839(4) 0.6158(3) 0.0388(11) Uani 1 1 d . . . . .
Si2 Si 0.3574(2) 0.3250(4) 0.2896(3) 0.0342(10) Uani 1 1 d . . . . .
Si3 Si 0.6277(2) 0.1361(4) 0.5286(3) 0.0390(11) Uani 1 1 d . . . . .
C1 C 0.3908(7) 0.2788(12) 0.5279(10) 0.034(4) Uani 1 1 d . U . . .
C2 C 0.3561(7) 0.3105(12) 0.4517(9) 0.030(3) Uani 1 1 d . . . . .
H2 H 0.3148 0.3349 0.4405 0.036 Uiso 1 1 calc R U . . .
C3 C 0.3906(7) 0.3012(12) 0.3948(9) 0.030(3) Uani 1 1 d . . . . .
C4 C 0.4502(7) 0.2630(13) 0.4387(9) 0.032(4) Uani 1 1 d . . . . .
C5 C 0.4511(7) 0.2484(11) 0.5156(9) 0.032(4) Uani 1 1 d . . . . .
C6 C 0.3476(10) 0.1475(15) 0.6437(11) 0.051(5) Uani 1 1 d . . . . .
H6A H 0.3198 0.1114 0.6007 0.077 Uiso 1 1 calc R U . . .
H6B H 0.3296 0.1477 0.6877 0.077 Uiso 1 1 calc R U . . .
H6C H 0.3875 0.1114 0.6575 0.077 Uiso 1 1 calc R U . . .
C7 C 0.2840(8) 0.3518(16) 0.5858(12) 0.051(5) Uani 1 1 d . . . . .
H7A H 0.2904 0.4230 0.5696 0.077 Uiso 1 1 calc R U . . .
H7B H 0.2649 0.3544 0.6289 0.077 Uiso 1 1 calc R U . . .
H7C H 0.2569 0.3139 0.5431 0.077 Uiso 1 1 calc R U . . .
C8 C 0.4100(8) 0.3605(15) 0.6925(11) 0.045(4) Uani 1 1 d . . . . .
H8A H 0.4526 0.3359 0.7005 0.068 Uiso 1 1 calc R U . . .
H8B H 0.3969 0.3520 0.7400 0.068 Uiso 1 1 calc R U . . .
H8C H 0.4077 0.4345 0.6780 0.068 Uiso 1 1 calc R U . . .
C9 C 0.3135(9) 0.2027(15) 0.2563(11) 0.050(5) Uani 1 1 d . . . . .
H9A H 0.3412 0.1425 0.2690 0.075 Uiso 1 1 calc R U . . .
H9B H 0.2961 0.2059 0.2008 0.075 Uiso 1 1 calc R U . . .
H9C H 0.2800 0.1954 0.2818 0.075 Uiso 1 1 calc R U . . .
C10 C 0.4180(8) 0.3432(13) 0.2392(9) 0.036(4) Uani 1 1 d . . . . .
H10A H 0.4466 0.3977 0.2649 0.053 Uiso 1 1 calc R U . . .
H10B H 0.3993 0.3642 0.1862 0.053 Uiso 1 1 calc R U . . .
H10C H 0.4405 0.2776 0.2396 0.053 Uiso 1 1 calc R U . . .
C11 C 0.3059(7) 0.4418(14) 0.2814(11) 0.042(4) Uani 1 1 d . . . . .
H11A H 0.2751 0.4294 0.3104 0.063 Uiso 1 1 calc R U . . .
H11B H 0.2850 0.4539 0.2275 0.063 Uiso 1 1 calc R U . . .
H11C H 0.3306 0.5032 0.3022 0.063 Uiso 1 1 calc R U . . .
C12 C 0.5105(7) 0.2053(12) 0.5536(9) 0.033(4) Uani 1 1 d . . . . .
C13 C 0.5469(7) 0.1926(12) 0.5061(9) 0.030(3) Uani 1 1 d . . . . .
C14 C 0.5123(8) 0.2273(13) 0.4273(10) 0.038(4) Uani 1 1 d . . . . .
H14 H 0.5341 0.2861 0.4088 0.046 Uiso 1 1 calc R U . . .
C15 C 0.6771(10) 0.1934(17) 0.6183(12) 0.062(6) Uani 1 1 d . . . . .
H15A H 0.6751 0.2698 0.6151 0.094 Uiso 1 1 calc R U . . .
H15B H 0.7199 0.1706 0.6249 0.094 Uiso 1 1 calc R U . . .
H15C H 0.6623 0.1699 0.6621 0.094 Uiso 1 1 calc R U . . .
C16 C 0.6198(9) -0.0087(13) 0.5378(13) 0.050(5) Uani 1 1 d . . . . .
H16A H 0.6037 -0.0240 0.5823 0.075 Uiso 1 1 calc R U . . .
H16B H 0.6602 -0.0418 0.5445 0.075 Uiso 1 1 calc R U . . .
H16C H 0.5912 -0.0360 0.4914 0.075 Uiso 1 1 calc R U . . .
C17 C 0.6643(9) 0.1648(15) 0.4478(12) 0.052(5) Uani 1 1 d . . . . .
H17A H 0.6371 0.1403 0.3994 0.078 Uiso 1 1 calc R U . . .
H17B H 0.7041 0.1289 0.4570 0.078 Uiso 1 1 calc R U . . .
H17C H 0.6707 0.2403 0.4448 0.078 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 Br1 2.504(2) . ?
Rh1 Br2 2.525(2) . ?
Rh1 Br2 2.544(2) 5_666 ?
Rh1 C1 2.169(15) . ?
Rh1 C2 2.097(14) . ?
Rh1 C3 2.170(16) . ?
Rh1 C4 2.151(17) . ?
Rh1 C5 2.172(16) . ?
Br2 Rh1 2.544(2) 5_666 ?
Br3 C12 1.889(16) . ?
Br4 C14 1.954(16) . ?
Si1 C1 1.900(17) . ?
Si1 C6 1.854(19) . ?
Si1 C7 1.850(19) . ?
Si1 C8 1.838(18) . ?
Si2 C3 1.881(17) . ?
Si2 C9 1.866(18) . ?
Si2 C10 1.833(16) . ?
Si2 C11 1.871(17) . ?
Si3 C13 1.897(16) . ?
Si3 C15 1.86(2) . ?
Si3 C16 1.874(18) . ?
Si3 C17 1.88(2) . ?
C1 C2 1.46(2) . ?
C1 C5 1.48(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.44(2) . ?
C3 C4 1.45(2) . ?
C4 C5 1.40(2) . ?
C4 C14 1.53(2) . ?
C5 C12 1.44(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.34(2) . ?
C13 C14 1.50(2) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 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
Br1 Rh1 Br2 90.06(7) . 5_666 ?
Br1 Rh1 Br2 90.31(7) . . ?
Br2 Rh1 Br2 85.27(7) . 5_666 ?
C1 Rh1 Br1 103.0(4) . . ?
C1 Rh1 Br2 105.6(4) . 5_666 ?
C1 Rh1 Br2 162.6(4) . . ?
C1 Rh1 C3 67.8(6) . . ?
C1 Rh1 C5 39.8(6) . . ?
C2 Rh1 Br1 92.4(4) . . ?
C2 Rh1 Br2 144.8(4) . 5_666 ?
C2 Rh1 Br2 129.8(4) . . ?
C2 Rh1 C1 39.9(6) . . ?
C2 Rh1 C3 39.4(6) . . ?
C2 Rh1 C4 64.4(6) . . ?
C2 Rh1 C5 64.9(6) . . ?
C3 Rh1 Br1 116.5(4) . . ?
C3 Rh1 Br2 96.3(4) . . ?
C3 Rh1 Br2 153.4(4) . 5_666 ?
C3 Rh1 C5 65.7(6) . . ?
C4 Rh1 Br1 155.1(4) . . ?
C4 Rh1 Br2 97.5(4) . . ?
C4 Rh1 Br2 114.1(4) . 5_666 ?
C4 Rh1 C1 65.8(6) . . ?
C4 Rh1 C3 39.3(5) . . ?
C4 Rh1 C5 37.7(6) . . ?
C5 Rh1 Br1 141.5(4) . . ?
C5 Rh1 Br2 92.4(4) . 5_666 ?
C5 Rh1 Br2 128.1(4) . . ?
Rh1 Br2 Rh1 94.74(6) . 5_666 ?
C6 Si1 C1 107.6(8) . . ?
C7 Si1 C1 106.2(8) . . ?
C7 Si1 C6 110.0(9) . . ?
C8 Si1 C1 110.9(8) . . ?
C8 Si1 C6 113.6(9) . . ?
C8 Si1 C7 108.3(9) . . ?
C9 Si2 C3 103.3(8) . . ?
C9 Si2 C11 112.4(9) . . ?
C10 Si2 C3 111.6(7) . . ?
C10 Si2 C9 110.1(9) . . ?
C10 Si2 C11 112.3(8) . . ?
C11 Si2 C3 106.7(8) . . ?
C15 Si3 C13 111.1(9) . . ?
C15 Si3 C16 111.2(9) . . ?
C15 Si3 C17 108.5(10) . . ?
C16 Si3 C13 106.8(8) . . ?
C16 Si3 C17 109.4(9) . . ?
C17 Si3 C13 109.9(8) . . ?
Si1 C1 Rh1 124.0(8) . . ?
C2 C1 Rh1 67.4(8) . . ?
C2 C1 Si1 123.9(12) . . ?
C2 C1 C5 102.8(13) . . ?
C5 C1 Rh1 70.2(8) . . ?
C5 C1 Si1 133.3(13) . . ?
Rh1 C2 H2 122.4 . . ?
C1 C2 Rh1 72.7(8) . . ?
C1 C2 H2 123.3 . . ?
C3 C2 Rh1 73.0(8) . . ?
C3 C2 C1 113.3(14) . . ?
C3 C2 H2 123.3 . . ?
Si2 C3 Rh1 129.3(8) . . ?
C2 C3 Rh1 67.5(8) . . ?
C2 C3 Si2 124.1(11) . . ?
C2 C3 C4 103.0(13) . . ?
C4 C3 Rh1 69.7(9) . . ?
C4 C3 Si2 132.7(12) . . ?
C3 C4 Rh1 71.0(9) . . ?
C3 C4 C14 140.2(15) . . ?
C5 C4 Rh1 72.0(9) . . ?
C5 C4 C3 111.4(14) . . ?
C5 C4 C14 108.2(14) . . ?
C14 C4 Rh1 125.8(10) . . ?
C1 C5 Rh1 70.0(9) . . ?
C4 C5 Rh1 70.3(9) . . ?
C4 C5 C1 109.4(14) . . ?
C4 C5 C12 107.5(14) . . ?
C12 C5 Rh1 125.9(10) . . ?
C12 C5 C1 143.0(15) . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si2 C9 H9A 109.5 . . ?
Si2 C9 H9B 109.5 . . ?
Si2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si2 C10 H10A 109.5 . . ?
Si2 C10 H10B 109.5 . . ?
Si2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si2 C11 H11A 109.5 . . ?
Si2 C11 H11B 109.5 . . ?
Si2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C5 C12 Br3 120.9(12) . . ?
C13 C12 Br3 126.6(12) . . ?
C13 C12 C5 112.4(14) . . ?
C12 C13 Si3 127.9(12) . . ?
C12 C13 C14 108.7(14) . . ?
C14 C13 Si3 123.3(11) . . ?
Br4 C14 H14 111.1 . . ?
C4 C14 Br4 109.7(11) . . ?
C4 C14 H14 111.1 . . ?
C13 C14 Br4 110.5(11) . . ?
C13 C14 C4 103.1(13) . . ?
C13 C14 H14 111.1 . . ?
Si3 C15 H15A 109.5 . . ?
Si3 C15 H15B 109.5 . . ?
Si3 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si3 C16 H16A 109.5 . . ?
Si3 C16 H16B 109.5 . . ?
Si3 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si3 C17 H17A 109.5 . . ?
Si3 C17 H17B 109.5 . . ?
Si3 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Rh1 C1 C2 C3 62.2(11) . . . . ?
Rh1 C1 C5 C4 -59.5(11) . . . . ?
Rh1 C1 C5 C12 124(2) . . . . ?
Rh1 C2 C3 Si2 -123.2(11) . . . . ?
Rh1 C2 C3 C4 61.2(10) . . . . ?
Rh1 C3 C4 C5 60.9(11) . . . . ?
Rh1 C3 C4 C14 -124(2) . . . . ?
Rh1 C4 C5 C1 59.2(10) . . . . ?
Rh1 C4 C5 C12 -122.7(11) . . . . ?
Rh1 C4 C14 Br4 -162.0(8) . . . . ?
Rh1 C4 C14 C13 80.2(15) . . . . ?
Rh1 C5 C12 Br3 103.8(13) . . . . ?
Rh1 C5 C12 C13 -77.6(17) . . . . ?
Br3 C12 C13 Si3 0(2) . . . . ?
Br3 C12 C13 C14 177.8(11) . . . . ?
Si1 C1 C2 Rh1 116.7(11) . . . . ?
Si1 C1 C2 C3 178.9(11) . . . . ?
Si1 C1 C5 Rh1 -118.5(14) . . . . ?
Si1 C1 C5 C4 -178.0(12) . . . . ?
Si1 C1 C5 C12 5(3) . . . . ?
Si2 C3 C4 Rh1 125.3(14) . . . . ?
Si2 C3 C4 C5 -173.8(12) . . . . ?
Si2 C3 C4 C14 2(3) . . . . ?
Si3 C13 C14 Br4 61.4(15) . . . . ?
Si3 C13 C14 C4 178.5(11) . . . . ?
C1 C2 C3 Rh1 -62.0(11) . . . . ?
C1 C2 C3 Si2 174.8(11) . . . . ?
C1 C2 C3 C4 -0.8(17) . . . . ?
C1 C5 C12 Br3 -1(3) . . . . ?
C1 C5 C12 C13 177.3(19) . . . . ?
C2 C1 C5 Rh1 60.0(9) . . . . ?
C2 C1 C5 C4 0.5(16) . . . . ?
C2 C1 C5 C12 -176.3(19) . . . . ?
C2 C3 C4 Rh1 -59.8(10) . . . . ?
C2 C3 C4 C5 1.1(17) . . . . ?
C2 C3 C4 C14 176.6(19) . . . . ?
C3 C4 C5 Rh1 -60.3(11) . . . . ?
C3 C4 C5 C1 -1.1(18) . . . . ?
C3 C4 C5 C12 176.9(13) . . . . ?
C3 C4 C14 Br4 -58(2) . . . . ?
C3 C4 C14 C13 -175.9(19) . . . . ?
C4 C5 C12 Br3 -178.1(11) . . . . ?
C4 C5 C12 C13 0.4(18) . . . . ?
C5 C1 C2 Rh1 -62.0(9) . . . . ?
C5 C1 C2 C3 0.2(17) . . . . ?
C5 C4 C14 Br4 117.4(12) . . . . ?
C5 C4 C14 C13 -0.3(16) . . . . ?
C5 C12 C13 Si3 -178.4(11) . . . . ?
C5 C12 C13 C14 -0.7(18) . . . . ?
C6 Si1 C1 Rh1 -165.9(10) . . . . ?
C6 Si1 C1 C2 110.2(14) . . . . ?
C6 Si1 C1 C5 -71.6(16) . . . . ?
C7 Si1 C1 Rh1 76.3(11) . . . . ?
C7 Si1 C1 C2 -7.6(15) . . . . ?
C7 Si1 C1 C5 170.7(15) . . . . ?
C8 Si1 C1 Rh1 -41.1(13) . . . . ?
C8 Si1 C1 C2 -125.0(13) . . . . ?
C8 Si1 C1 C5 53.2(17) . . . . ?
C9 Si2 C3 Rh1 -165.8(10) . . . . ?
C9 Si2 C3 C2 -78.2(15) . . . . ?
C9 Si2 C3 C4 95.9(16) . . . . ?
C10 Si2 C3 Rh1 75.9(11) . . . . ?
C10 Si2 C3 C2 163.5(13) . . . . ?
C10 Si2 C3 C4 -22.4(18) . . . . ?
C11 Si2 C3 Rh1 -47.1(11) . . . . ?
C11 Si2 C3 C2 40.5(15) . . . . ?
C11 Si2 C3 C4 -145.5(15) . . . . ?
C12 C13 C14 Br4 -116.5(12) . . . . ?
C12 C13 C14 C4 0.6(17) . . . . ?
C14 C4 C5 Rh1 122.7(11) . . . . ?
C14 C4 C5 C1 -178.0(12) . . . . ?
C14 C4 C5 C12 0.0(17) . . . . ?
C15 Si3 C13 C12 -46.9(17) . . . . ?
C15 Si3 C13 C14 135.7(13) . . . . ?
C16 Si3 C13 C12 74.5(16) . . . . ?
C16 Si3 C13 C14 -103.0(14) . . . . ?
C17 Si3 C13 C12 -167.0(15) . . . . ?
C17 Si3 C13 C14 15.6(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
