# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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. 
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data_Compound5a
_database_code_depnum_ccdc_archive 'CCDC 1819465'
_audit_update_record             
;
2018-12-13 deposited with the CCDC.
2019-02-04 downloaded from the CCDC.
;
_audit_creation_date             2018-02-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H42 N2 O2 P2 Rh, C24 H20 B'
_chemical_formula_sum            'C83 H75 B Cl9 N2 O3 P2 Rh'
_chemical_formula_weight         1643.16
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   15.671(3)
_cell_length_b                   15.668(3)
_cell_length_c                   16.235(4)
_cell_angle_alpha                108.514(3)
_cell_angle_beta                 93.226(3)
_cell_angle_gamma                94.916(3)
_cell_volume                     3751.2(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6837
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.814
_cell_measurement_theta_min      2.422
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.643
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6373
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0615 before and 0.0534 after correction.
The Ratio of minimum to maximum transmission is 0.8546.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Prismatic
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_unetI/netI     0.0710
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.911
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            43841
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.911
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         28.200
_diffrn_reflns_theta_min         1.309
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'Phi and Omega Scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12698
_reflns_number_total             16840
_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       'Bruker ApexII'
_computing_data_collection       'Bruker ApexII'
_computing_data_reduction        'Bruker ApexII'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.246
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     761
_refine_ls_number_reflns         16840
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0545
_refine_ls_restrained_S_all      1.033
_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)+(0.0717P)²+1.6785P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1338
_refine_ls_wR_factor_ref         0.1478
_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:
 C22(H22)
2.b Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C24(H24),
  C25(H25), C26(H26), C27(H27), C28(H28), C30(H30), C31(H31), C32(H32),
 C33(H33), C34(H34), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41),
  C42(H42), C43(H43), C45(H45), C46(H46), C48(H48), C49(H49), C50(H50),
 C54(H54), C55(H55), C56(H56), C57(H57), C58(H58), C60(H60), C61(H61), C62(H62),
  C63(H63), C64(H64), C66(H66), C67(H67), C68(H68), C69(H69), C70(H70),
 C72(H72), C73(H73), C74(H74), C75(H75), C76(H76)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.21455(2) 0.37121(2) 0.27809(2) 0.01690(7) Uani 1 1 d . . . . .
P1 P 0.33467(5) 0.44496(6) 0.36501(5) 0.01884(17) Uani 1 1 d . . . . .
P2 P 0.07525(5) 0.31596(5) 0.20862(5) 0.01829(17) Uani 1 1 d . . . . .
C1 C 0.1762(2) 0.3533(2) 0.3870(2) 0.0211(7) Uani 1 1 d . . . . .
C2 C 0.2228(2) 0.4112(2) 0.4733(2) 0.0220(7) Uani 1 1 d . . . . .
C3 C 0.1894(2) 0.4150(3) 0.5515(2) 0.0278(8) Uani 1 1 d . . . . .
H3 H 0.137132 0.382113 0.551671 0.033 Uiso 1 1 calc R . . . .
C4 C 0.2343(2) 0.4682(3) 0.6293(2) 0.0340(9) Uani 1 1 d . . . . .
H4 H 0.212129 0.470965 0.681943 0.041 Uiso 1 1 calc R . . . .
C5 C 0.3122(2) 0.5172(3) 0.6291(2) 0.0334(9) Uani 1 1 d . . . . .
H5 H 0.341975 0.552479 0.681722 0.040 Uiso 1 1 calc R . . . .
C6 C 0.3458(2) 0.5143(2) 0.5522(2) 0.0284(8) Uani 1 1 d . . . . .
H6 H 0.397901 0.547837 0.552632 0.034 Uiso 1 1 calc R . . . .
C7 C 0.3015(2) 0.4608(2) 0.4732(2) 0.0221(7) Uani 1 1 d . . . . .
C8 C 0.3785(2) 0.5558(2) 0.3640(2) 0.0236(7) Uani 1 1 d . . . . .
C9 C 0.3221(3) 0.6177(2) 0.3576(3) 0.0352(9) Uani 1 1 d . . . . .
H9 H 0.263076 0.601520 0.351785 0.042 Uiso 1 1 calc R . . . .
C10 C 0.3545(3) 0.7039(3) 0.3598(3) 0.0479(12) Uani 1 1 d . . . . .
H10 H 0.316533 0.745145 0.355471 0.058 Uiso 1 1 calc R . . . .
C11 C 0.4408(3) 0.7291(3) 0.3683(2) 0.0426(11) Uani 1 1 d . . . . .
H11 H 0.461510 0.787072 0.369810 0.051 Uiso 1 1 calc R . . . .
C12 C 0.4970(3) 0.6687(3) 0.3745(3) 0.0424(10) Uani 1 1 d . . . . .
H12 H 0.555906 0.685896 0.380177 0.051 Uiso 1 1 calc R . . . .
C13 C 0.4667(2) 0.5816(2) 0.3724(2) 0.0294(8) Uani 1 1 d . . . . .
H13 H 0.505280 0.540896 0.376586 0.035 Uiso 1 1 calc R . . . .
C14 C 0.4234(2) 0.3761(2) 0.3509(2) 0.0210(7) Uani 1 1 d . . . . .
C15 C 0.4412(2) 0.3258(2) 0.4055(2) 0.0291(8) Uani 1 1 d . . . . .
H15 H 0.411775 0.332865 0.454985 0.035 Uiso 1 1 calc R . . . .
C16 C 0.5027(3) 0.2652(3) 0.3864(3) 0.0431(10) Uani 1 1 d . . . . .
H16 H 0.515387 0.233095 0.424100 0.052 Uiso 1 1 calc R . . . .
C17 C 0.5448(3) 0.2524(3) 0.3120(3) 0.0457(11) Uani 1 1 d . . . . .
H17 H 0.584666 0.210401 0.298820 0.055 Uiso 1 1 calc R . . . .
C18 C 0.5282(2) 0.3017(3) 0.2565(2) 0.0372(9) Uani 1 1 d . . . . .
H18 H 0.557563 0.293838 0.206851 0.045 Uiso 1 1 calc R . . . .
C19 C 0.4676(2) 0.3625(2) 0.2756(2) 0.0266(8) Uani 1 1 d . . . . .
H19 H 0.455805 0.395012 0.238067 0.032 Uiso 1 1 calc R . . . .
C20 C -0.1734(2) 0.3045(3) 0.2807(3) 0.0378(9) Uani 1 1 d . . . . .
H20 H -0.230181 0.298976 0.257927 0.045 Uiso 1 1 calc R . . . .
C21 C -0.1043(2) 0.3183(2) 0.2245(2) 0.0291(8) Uani 1 1 d . . . . .
H21A H -0.122134 0.358700 0.193839 0.035 Uiso 1 1 calc R . . . .
H21B H -0.098165 0.260598 0.181083 0.035 Uiso 1 1 calc R . . . .
C22 C -0.0167(2) 0.3576(2) 0.2748(2) 0.0224(7) Uani 1 1 d . . . . .
H22 H -0.013161 0.334887 0.324520 0.027 Uiso 1 1 calc R . . . .
C23 C -0.0049(2) 0.4598(2) 0.3123(2) 0.0208(7) Uani 1 1 d . . . . .
C24 C -0.0288(2) 0.5147(2) 0.2633(2) 0.0246(7) Uani 1 1 d . . . . .
H24 H -0.053872 0.488277 0.206505 0.030 Uiso 1 1 calc R . . . .
C25 C -0.0153(2) 0.6078(2) 0.2990(2) 0.0311(8) Uani 1 1 d . . . . .
H25 H -0.031256 0.643573 0.265952 0.037 Uiso 1 1 calc R . . . .
C26 C 0.0218(2) 0.6488(2) 0.3839(2) 0.0323(9) Uani 1 1 d . . . . .
H26 H 0.030767 0.711570 0.407481 0.039 Uiso 1 1 calc R . . . .
C27 C 0.0450(2) 0.5958(2) 0.4324(2) 0.0310(8) Uani 1 1 d . . . . .
H27 H 0.069928 0.622763 0.489147 0.037 Uiso 1 1 calc R . . . .
C28 C 0.0317(2) 0.5020(2) 0.3974(2) 0.0242(7) Uani 1 1 d . . . . .
H28 H 0.047364 0.466952 0.431213 0.029 Uiso 1 1 calc R . . . .
C29 C 0.0516(2) 0.3389(2) 0.1071(2) 0.0208(7) Uani 1 1 d . . . . .
C30 C -0.0047(2) 0.2810(2) 0.0385(2) 0.0251(7) Uani 1 1 d . . . . .
H30 H -0.032325 0.228419 0.044150 0.030 Uiso 1 1 calc R . . . .
C31 C -0.0199(2) 0.3013(2) -0.0379(2) 0.0293(8) Uani 1 1 d . . . . .
H31 H -0.058453 0.263057 -0.082667 0.035 Uiso 1 1 calc R . . . .
C32 C 0.0223(2) 0.3782(3) -0.0474(2) 0.0326(9) Uani 1 1 d . . . . .
H32 H 0.013347 0.390675 -0.099319 0.039 Uiso 1 1 calc R . . . .
C33 C 0.0778(2) 0.4371(3) 0.0202(2) 0.0290(8) Uani 1 1 d . . . . .
H33 H 0.106048 0.488902 0.013719 0.035 Uiso 1 1 calc R . . . .
C34 C 0.0912(2) 0.4182(2) 0.0976(2) 0.0230(7) Uani 1 1 d . . . . .
H34 H 0.126791 0.458788 0.143683 0.028 Uiso 1 1 calc R . . . .
C35 C 0.0567(2) 0.1927(2) 0.1766(2) 0.0233(7) Uani 1 1 d . . . . .
C36 C 0.0917(2) 0.1411(2) 0.1013(2) 0.0261(7) Uani 1 1 d . . . . .
H36 H 0.117409 0.169610 0.065265 0.031 Uiso 1 1 calc R . . . .
C37 C 0.0879(2) 0.0473(2) 0.0803(2) 0.0325(8) Uani 1 1 d . . . . .
H37 H 0.111451 0.013526 0.030536 0.039 Uiso 1 1 calc R . . . .
C38 C 0.0495(3) 0.0045(3) 0.1331(3) 0.0373(9) Uani 1 1 d . . . . .
H38 H 0.047101 -0.058064 0.118880 0.045 Uiso 1 1 calc R . . . .
C39 C 0.0147(3) 0.0545(2) 0.2072(3) 0.0370(9) Uani 1 1 d . . . . .
H39 H -0.012121 0.025329 0.242080 0.044 Uiso 1 1 calc R . . . .
C40 C 0.0193(2) 0.1482(2) 0.2299(2) 0.0303(8) Uani 1 1 d . . . . .
H40 H -0.002556 0.181401 0.281018 0.036 Uiso 1 1 calc R . . . .
C41 C 0.2940(2) 0.4532(2) 0.1380(2) 0.0200(7) Uani 1 1 d . . . . .
H41 H 0.276914 0.508134 0.171289 0.024 Uiso 1 1 calc R . . . .
C42 C 0.3354(2) 0.4500(2) 0.0633(2) 0.0219(7) Uani 1 1 d . . . . .
H42 H 0.344724 0.501723 0.047210 0.026 Uiso 1 1 calc R . . . .
C43 C 0.3622(2) 0.3707(2) 0.0140(2) 0.0233(7) Uani 1 1 d . . . . .
H43 H 0.388693 0.367422 -0.036587 0.028 Uiso 1 1 calc R . . . .
C44 C 0.3491(2) 0.2934(2) 0.0408(2) 0.0208(7) Uani 1 1 d . . . . .
C45 C 0.3786(2) 0.2085(2) -0.0041(2) 0.0268(8) Uani 1 1 d . . . . .
H45 H 0.405398 0.201832 -0.055062 0.032 Uiso 1 1 calc R . . . .
C46 C 0.3683(2) 0.1378(2) 0.0263(2) 0.0259(7) Uani 1 1 d . . . . .
H46 H 0.387432 0.083110 -0.004649 0.031 Uiso 1 1 calc R . . . .
C47 C 0.3284(2) 0.1453(2) 0.1051(2) 0.0230(7) Uani 1 1 d . . . . .
C48 C 0.3191(2) 0.0739(2) 0.1410(2) 0.0285(8) Uani 1 1 d . . . . .
H48 H 0.337107 0.017894 0.112412 0.034 Uiso 1 1 calc R . . . .
C49 C 0.2829(2) 0.0891(2) 0.2185(2) 0.0308(8) Uani 1 1 d . . . . .
H49 H 0.277713 0.043617 0.243896 0.037 Uiso 1 1 calc R . . . .
C50 C 0.2539(2) 0.1727(2) 0.2594(2) 0.0262(7) Uani 1 1 d . . . . .
H50 H 0.228756 0.181225 0.311558 0.031 Uiso 1 1 calc R . . . .
C51 C 0.2983(2) 0.2275(2) 0.1504(2) 0.0200(7) Uani 1 1 d . . . . .
C52 C 0.30766(19) 0.3023(2) 0.1172(2) 0.0178(6) Uani 1 1 d . . . . .
C53 C 0.3312(2) 0.6522(2) 0.9764(2) 0.0198(7) Uani 1 1 d . . . . .
C54 C 0.2535(2) 0.5978(2) 0.9390(2) 0.0230(7) Uani 1 1 d . . . . .
H54 H 0.201932 0.618262 0.958560 0.028 Uiso 1 1 calc R . . . .
C55 C 0.2514(2) 0.5143(2) 0.8734(2) 0.0261(7) Uani 1 1 d . . . . .
H55 H 0.198959 0.480032 0.850556 0.031 Uiso 1 1 calc R . . . .
C56 C 0.3263(2) 0.4822(2) 0.8424(2) 0.0244(7) Uani 1 1 d . . . . .
H56 H 0.324740 0.426385 0.799021 0.029 Uiso 1 1 calc R . . . .
C57 C 0.4040(2) 0.5337(2) 0.8764(2) 0.0255(7) Uani 1 1 d . . . . .
H57 H 0.455121 0.512860 0.855843 0.031 Uiso 1 1 calc R . . . .
C58 C 0.4053(2) 0.6172(2) 0.9416(2) 0.0251(7) Uani 1 1 d . . . . .
H58 H 0.458084 0.651215 0.963079 0.030 Uiso 1 1 calc R . . . .
C59 C 0.4240(2) 0.7835(2) 1.1125(2) 0.0213(7) Uani 1 1 d . . . . .
C60 C 0.4670(2) 0.7226(2) 1.1419(2) 0.0262(7) Uani 1 1 d . . . . .
H60 H 0.445286 0.661793 1.122084 0.031 Uiso 1 1 calc R . . . .
C61 C 0.5410(2) 0.7491(3) 1.1998(2) 0.0309(8) Uani 1 1 d . . . . .
H61 H 0.568309 0.705890 1.216275 0.037 Uiso 1 1 calc R . . . .
C62 C 0.5739(2) 0.8392(3) 1.2327(2) 0.0352(9) Uani 1 1 d . . . . .
H62 H 0.622955 0.857223 1.271546 0.042 Uiso 1 1 calc R . . . .
C63 C 0.5325(2) 0.9019(3) 1.2067(2) 0.0345(9) Uani 1 1 d . . . . .
H63 H 0.553515 0.962886 1.228681 0.041 Uiso 1 1 calc R . . . .
C64 C 0.4593(2) 0.8746(2) 1.1478(2) 0.0288(8) Uani 1 1 d . . . . .
H64 H 0.432875 0.918240 1.131194 0.035 Uiso 1 1 calc R . . . .
C65 C 0.2595(2) 0.7572(2) 1.1180(2) 0.0220(7) Uani 1 1 d . . . . .
C66 C 0.2292(2) 0.8392(2) 1.1649(2) 0.0304(8) Uani 1 1 d . . . . .
H66 H 0.246863 0.890913 1.151190 0.036 Uiso 1 1 calc R . . . .
C67 C 0.1746(2) 0.8471(2) 1.2299(2) 0.0298(8) Uani 1 1 d . . . . .
H67 H 0.156114 0.902953 1.258417 0.036 Uiso 1 1 calc R . . . .
C68 C 0.1471(2) 0.7719(2) 1.2531(2) 0.0277(8) Uani 1 1 d . . . . .
H68 H 0.111388 0.776982 1.297868 0.033 Uiso 1 1 calc R . . . .
C69 C 0.1741(2) 0.6895(2) 1.2083(2) 0.0270(8) Uani 1 1 d . . . . .
H69 H 0.155230 0.638038 1.221770 0.032 Uiso 1 1 calc R . . . .
C70 C 0.2291(2) 0.6833(2) 1.1432(2) 0.0248(7) Uani 1 1 d . . . . .
H70 H 0.246835 0.627061 1.114755 0.030 Uiso 1 1 calc R . . . .
C71 C 0.3201(2) 0.8197(2) 0.9896(2) 0.0214(7) Uani 1 1 d . . . . .
C72 C 0.3890(2) 0.8482(2) 0.9500(2) 0.0268(8) Uani 1 1 d . . . . .
H72 H 0.443514 0.834268 0.963109 0.032 Uiso 1 1 calc R . . . .
C73 C 0.3799(3) 0.8962(2) 0.8920(2) 0.0306(8) Uani 1 1 d . . . . .
H73 H 0.427654 0.913350 0.867082 0.037 Uiso 1 1 calc R . . . .
C74 C 0.2999(3) 0.9185(2) 0.8714(2) 0.0328(9) Uani 1 1 d . . . . .
H74 H 0.293570 0.950558 0.832428 0.039 Uiso 1 1 calc R . . . .
C75 C 0.2295(3) 0.8930(2) 0.9091(2) 0.0319(8) Uani 1 1 d . . . . .
H75 H 0.175431 0.908282 0.896185 0.038 Uiso 1 1 calc R . . . .
C76 C 0.2401(2) 0.8439(2) 0.9668(2) 0.0257(7) Uani 1 1 d . . . . .
H76 H 0.191987 0.826656 0.991235 0.031 Uiso 1 1 calc R . . . .
B1 B 0.3332(2) 0.7529(2) 1.0492(2) 0.0217(8) Uani 1 1 d . . . . .
N1 N 0.27779(16) 0.38077(17) 0.16375(16) 0.0178(5) Uani 1 1 d . . . . .
N2 N 0.26076(17) 0.24044(17) 0.22683(17) 0.0191(6) Uani 1 1 d . . . . .
O1 O 0.12036(15) 0.29334(16) 0.38834(15) 0.0274(5) Uani 1 1 d . . . . .
O2 O -0.16106(19) 0.3000(2) 0.3527(2) 0.0521(8) Uani 1 1 d . . . . .
H H 0.188(3) 0.445(4) 0.306(3) 0.092(18) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 P1 2.2720(9) . ?
Rh1 P2 2.3591(9) . ?
Rh1 C1 1.992(3) . ?
Rh1 N1 2.193(3) . ?
Rh1 N2 2.157(3) . ?
P1 C7 1.807(3) . ?
P1 C8 1.817(3) . ?
P1 C14 1.813(3) . ?
P2 C22 1.883(3) . ?
P2 C29 1.820(3) . ?
P2 C35 1.826(3) . ?
C1 C2 1.511(4) . ?
C1 O1 1.234(4) . ?
C2 C3 1.386(4) . ?
C2 C7 1.400(4) . ?
C3 C4 1.384(5) . ?
C4 C5 1.386(5) . ?
C5 C6 1.372(5) . ?
C6 C7 1.396(5) . ?
C8 C9 1.391(5) . ?
C8 C13 1.393(5) . ?
C9 C10 1.390(5) . ?
C10 C11 1.364(6) . ?
C11 C12 1.369(6) . ?
C12 C13 1.396(5) . ?
C14 C15 1.391(5) . ?
C14 C19 1.406(5) . ?
C15 C16 1.390(5) . ?
C16 C17 1.376(6) . ?
C17 C18 1.389(6) . ?
C18 C19 1.381(5) . ?
C20 C21 1.500(5) . ?
C20 O2 1.199(5) . ?
C21 C22 1.529(5) . ?
C22 C23 1.513(4) . ?
C23 C24 1.404(5) . ?
C23 C28 1.392(5) . ?
C24 C25 1.380(5) . ?
C25 C26 1.390(5) . ?
C26 C27 1.370(5) . ?
C27 C28 1.388(5) . ?
C29 C30 1.397(4) . ?
C29 C34 1.397(5) . ?
C30 C31 1.388(5) . ?
C31 C32 1.381(5) . ?
C32 C33 1.388(5) . ?
C33 C34 1.388(5) . ?
C35 C36 1.405(5) . ?
C35 C40 1.396(5) . ?
C36 C37 1.394(5) . ?
C37 C38 1.379(5) . ?
C38 C39 1.381(6) . ?
C39 C40 1.388(5) . ?
C41 C42 1.397(4) . ?
C41 N1 1.339(4) . ?
C42 C43 1.362(5) . ?
C43 C44 1.414(4) . ?
C44 C45 1.429(5) . ?
C44 C52 1.405(4) . ?
C45 C46 1.349(5) . ?
C46 C47 1.431(5) . ?
C47 C48 1.417(5) . ?
C47 C51 1.401(4) . ?
C48 C49 1.369(5) . ?
C49 C50 1.395(5) . ?
C50 N2 1.328(4) . ?
C51 C52 1.438(4) . ?
C51 N2 1.367(4) . ?
C52 N1 1.361(4) . ?
C53 C54 1.410(5) . ?
C53 C58 1.398(5) . ?
C53 B1 1.640(5) . ?
C54 C55 1.397(5) . ?
C55 C56 1.375(5) . ?
C56 C57 1.382(5) . ?
C57 C58 1.395(5) . ?
C59 C60 1.399(5) . ?
C59 C64 1.408(5) . ?
C59 B1 1.648(5) . ?
C60 C61 1.395(5) . ?
C61 C62 1.382(5) . ?
C62 C63 1.381(5) . ?
C63 C64 1.394(5) . ?
C65 C66 1.408(5) . ?
C65 C70 1.401(5) . ?
C65 B1 1.641(5) . ?
C66 C67 1.378(5) . ?
C67 C68 1.388(5) . ?
C68 C69 1.381(5) . ?
C69 C70 1.386(5) . ?
C71 C72 1.399(5) . ?
C71 C76 1.404(5) . ?
C71 B1 1.653(5) . ?
C72 C73 1.387(5) . ?
C73 C74 1.381(5) . ?
C74 C75 1.382(5) . ?
C75 C76 1.400(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Rh1 P2 168.39(3) . . ?
C1 Rh1 P1 83.89(10) . . ?
C1 Rh1 P2 89.66(10) . . ?
C1 Rh1 N1 169.62(11) . . ?
C1 Rh1 N2 95.90(12) . . ?
N1 Rh1 P1 89.67(7) . . ?
N1 Rh1 P2 98.00(7) . . ?
N2 Rh1 P1 97.81(7) . . ?
N2 Rh1 P2 92.44(7) . . ?
N2 Rh1 N1 76.87(10) . . ?
C7 P1 Rh1 102.61(11) . . ?
C7 P1 C8 106.41(15) . . ?
C7 P1 C14 107.67(15) . . ?
C8 P1 Rh1 120.65(11) . . ?
C14 P1 Rh1 112.32(11) . . ?
C14 P1 C8 106.36(16) . . ?
C22 P2 Rh1 116.09(11) . . ?
C29 P2 Rh1 115.46(11) . . ?
C29 P2 C22 104.02(15) . . ?
C29 P2 C35 103.44(15) . . ?
C35 P2 Rh1 111.70(11) . . ?
C35 P2 C22 104.79(15) . . ?
C2 C1 Rh1 118.6(2) . . ?
O1 C1 Rh1 124.0(2) . . ?
O1 C1 C2 117.2(3) . . ?
C3 C2 C1 121.2(3) . . ?
C3 C2 C7 120.1(3) . . ?
C7 C2 C1 118.6(3) . . ?
C4 C3 C2 119.5(3) . . ?
C3 C4 C5 120.3(3) . . ?
C6 C5 C4 120.8(3) . . ?
C5 C6 C7 119.6(3) . . ?
C2 C7 P1 113.3(2) . . ?
C6 C7 P1 127.1(3) . . ?
C6 C7 C2 119.6(3) . . ?
C9 C8 P1 118.9(3) . . ?
C9 C8 C13 119.0(3) . . ?
C13 C8 P1 122.1(3) . . ?
C10 C9 C8 119.7(4) . . ?
C11 C10 C9 121.1(4) . . ?
C10 C11 C12 119.8(4) . . ?
C11 C12 C13 120.6(4) . . ?
C8 C13 C12 119.8(4) . . ?
C15 C14 P1 122.0(3) . . ?
C15 C14 C19 118.5(3) . . ?
C19 C14 P1 118.9(3) . . ?
C16 C15 C14 120.4(3) . . ?
C17 C16 C15 120.2(4) . . ?
C16 C17 C18 120.5(4) . . ?
C19 C18 C17 119.4(4) . . ?
C18 C19 C14 121.0(3) . . ?
O2 C20 C21 125.0(4) . . ?
C20 C21 C22 114.0(3) . . ?
C21 C22 P2 112.3(2) . . ?
C23 C22 P2 110.2(2) . . ?
C23 C22 C21 114.2(3) . . ?
C24 C23 C22 121.9(3) . . ?
C28 C23 C22 120.0(3) . . ?
C28 C23 C24 118.1(3) . . ?
C25 C24 C23 120.3(3) . . ?
C24 C25 C26 120.8(3) . . ?
C27 C26 C25 119.3(3) . . ?
C26 C27 C28 120.5(3) . . ?
C27 C28 C23 121.0(3) . . ?
C30 C29 P2 122.9(3) . . ?
C34 C29 P2 118.5(2) . . ?
C34 C29 C30 118.6(3) . . ?
C31 C30 C29 120.6(3) . . ?
C32 C31 C30 120.0(3) . . ?
C31 C32 C33 120.3(3) . . ?
C32 C33 C34 119.7(3) . . ?
C33 C34 C29 120.7(3) . . ?
C36 C35 P2 118.4(3) . . ?
C40 C35 P2 122.4(3) . . ?
C40 C35 C36 118.6(3) . . ?
C37 C36 C35 120.2(3) . . ?
C38 C37 C36 120.3(4) . . ?
C37 C38 C39 120.0(4) . . ?
C38 C39 C40 120.5(4) . . ?
C39 C40 C35 120.4(4) . . ?
N1 C41 C42 122.9(3) . . ?
C43 C42 C41 119.7(3) . . ?
C42 C43 C44 119.1(3) . . ?
C43 C44 C45 123.3(3) . . ?
C52 C44 C43 117.8(3) . . ?
C52 C44 C45 118.9(3) . . ?
C46 C45 C44 121.2(3) . . ?
C45 C46 C47 121.3(3) . . ?
C48 C47 C46 123.2(3) . . ?
C51 C47 C46 119.0(3) . . ?
C51 C47 C48 117.8(3) . . ?
C49 C48 C47 118.7(3) . . ?
C48 C49 C50 120.1(3) . . ?
N2 C50 C49 122.6(3) . . ?
C47 C51 C52 119.7(3) . . ?
N2 C51 C47 122.5(3) . . ?
N2 C51 C52 117.8(3) . . ?
C44 C52 C51 119.9(3) . . ?
N1 C52 C44 122.6(3) . . ?
N1 C52 C51 117.5(3) . . ?
C54 C53 B1 122.1(3) . . ?
C58 C53 C54 115.0(3) . . ?
C58 C53 B1 122.7(3) . . ?
C55 C54 C53 122.2(3) . . ?
C56 C55 C54 120.5(3) . . ?
C55 C56 C57 119.4(3) . . ?
C56 C57 C58 119.6(3) . . ?
C57 C58 C53 123.3(3) . . ?
C60 C59 C64 115.0(3) . . ?
C60 C59 B1 122.6(3) . . ?
C64 C59 B1 122.1(3) . . ?
C61 C60 C59 122.9(3) . . ?
C62 C61 C60 120.3(3) . . ?
C63 C62 C61 118.7(3) . . ?
C62 C63 C64 120.5(4) . . ?
C63 C64 C59 122.5(3) . . ?
C66 C65 B1 121.9(3) . . ?
C70 C65 C66 114.0(3) . . ?
C70 C65 B1 123.7(3) . . ?
C67 C66 C65 123.5(3) . . ?
C66 C67 C68 120.2(3) . . ?
C69 C68 C67 118.5(3) . . ?
C68 C69 C70 120.2(3) . . ?
C69 C70 C65 123.5(3) . . ?
C72 C71 C76 114.9(3) . . ?
C72 C71 B1 120.8(3) . . ?
C76 C71 B1 124.0(3) . . ?
C73 C72 C71 123.2(3) . . ?
C74 C73 C72 120.0(3) . . ?
C73 C74 C75 119.5(3) . . ?
C74 C75 C76 119.5(3) . . ?
C75 C76 C71 122.9(3) . . ?
C53 B1 C59 112.4(3) . . ?
C53 B1 C65 112.6(3) . . ?
C53 B1 C71 103.5(3) . . ?
C59 B1 C71 111.7(3) . . ?
C65 B1 C59 103.6(3) . . ?
C65 B1 C71 113.2(3) . . ?
C41 N1 Rh1 128.8(2) . . ?
C41 N1 C52 117.8(3) . . ?
C52 N1 Rh1 113.4(2) . . ?
C50 N2 Rh1 127.5(2) . . ?
C50 N2 C51 118.3(3) . . ?
C51 N2 Rh1 114.2(2) . . ?



# start Validation Reply Form
_vrf_CHEMW03_Compound5a          
;
PROBLEM: The ratio of given/expected molecular weight as
            calculated from the _atom_site* data lies outside
            the range 0.90 <> 1.10
RESPONSE: The crystal structure contains a percentage of voids 
occupied by disordered solvent molecules. We have used SQUEEZE 
routine to eliminate one diethyl ether and three chloroform
molecules.
;
_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_Cis-Cl-2b
_database_code_depnum_ccdc_archive 'CCDC 1819468'
_audit_update_record             
;
2018-12-13 deposited with the CCDC.
2019-02-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H28 Cl2 N2 O P Rh'
_chemical_formula_weight         649.33

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'
Cl Cl 0.1484 0.1585 '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'
Rh Rh -1.1178 0.9187 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6045(10)
_cell_length_b                   12.0456(12)
_cell_length_c                   13.9271(14)
_cell_angle_alpha                64.4480(10)
_cell_angle_beta                 72.5590(10)
_cell_angle_gamma                75.9930(10)
_cell_volume                     1374.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6369
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      28.00

_exptl_crystal_description       prismatic
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_F_000             660
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.902
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.675
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   'Bruker SADABS (Bruker, 1999)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Axs APEX automatic diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15975
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.663
_diffrn_reflns_theta_max         28.121
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.916
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.916
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             6150
_reflns_number_gt                5402
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker smart'
_computing_cell_refinement       'Bruker smart'
_computing_data_reduction        'Bruker smart'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0778P)²+2.7538P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6150
_refine_ls_number_parameters     343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0334
_refine_ls_wR_factor_ref         0.0946
_refine_ls_wR_factor_gt          0.0885
_refine_ls_goodness_of_fit_ref   0.742
_refine_ls_restrained_S_all      0.742
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3105(3) 0.6138(2) 0.4407(2) 0.0228(5) Uani 1 1 d . . . . .
C2 C 0.2840(3) 0.4954(2) 0.4380(2) 0.0246(5) Uani 1 1 d . . . . .
H2A H 0.194749 0.468305 0.491686 0.029 Uiso 1 1 calc R U . . .
H2B H 0.364786 0.431124 0.459696 0.029 Uiso 1 1 calc R U . . .
C3 C 0.2693(3) 0.5077(2) 0.3264(2) 0.0246(5) Uani 1 1 d . . . . .
H3 H 0.163428 0.517715 0.331196 0.029 Uiso 1 1 calc R U . . .
C4 C 0.3343(3) 0.3940(2) 0.2998(2) 0.0250(5) Uani 1 1 d . . . . .
C5 C 0.4707(3) 0.3259(3) 0.3211(2) 0.0325(6) Uani 1 1 d . . . . .
H5 H 0.522567 0.350149 0.354009 0.039 Uiso 1 1 calc R U . . .
C6 C 0.5291(4) 0.2237(3) 0.2940(3) 0.0382(7) Uani 1 1 d . . . . .
H6 H 0.618709 0.179077 0.309640 0.046 Uiso 1 1 calc R U . . .
C7 C 0.4541(4) 0.1881(3) 0.2439(3) 0.0419(8) Uani 1 1 d . . . . .
H7 H 0.495135 0.121418 0.223013 0.050 Uiso 1 1 calc R U . . .
C8 C 0.3188(4) 0.2509(3) 0.2247(2) 0.0385(7) Uani 1 1 d . . . . .
H8 H 0.266852 0.224405 0.193636 0.046 Uiso 1 1 calc R U . . .
C9 C 0.2591(4) 0.3541(3) 0.2517(2) 0.0331(6) Uani 1 1 d . . . . .
H9 H 0.168221 0.396747 0.237402 0.040 Uiso 1 1 calc R U . . .
C10 C 0.2576(3) 0.6950(2) 0.1059(2) 0.0246(5) Uani 1 1 d . . . . .
C11 C 0.1451(3) 0.7941(2) 0.0811(2) 0.0265(5) Uani 1 1 d . . . . .
H11 H 0.109302 0.840464 0.124326 0.032 Uiso 1 1 calc R U . . .
C12 C 0.0873(3) 0.8229(3) -0.0082(2) 0.0312(6) Uani 1 1 d . . . . .
H12 H 0.013437 0.889580 -0.025389 0.037 Uiso 1 1 calc R U . . .
C13 C 0.1390(4) 0.7528(3) -0.0720(2) 0.0350(7) Uani 1 1 d . . . . .
H13 H 0.100333 0.773000 -0.132062 0.042 Uiso 1 1 calc R U . . .
C14 C 0.2476(4) 0.6533(3) -0.0463(2) 0.0347(7) Uani 1 1 d . . . . .
H14 H 0.280875 0.605883 -0.088652 0.042 Uiso 1 1 calc R U . . .
C15 C 0.3079(3) 0.6233(3) 0.0426(2) 0.0300(6) Uani 1 1 d . . . . .
H15 H 0.381066 0.556039 0.059722 0.036 Uiso 1 1 calc R U . . .
C16 C 0.5326(3) 0.6331(2) 0.1765(2) 0.0241(5) Uani 1 1 d . . . . .
C17 C 0.6069(3) 0.6752(3) 0.0675(2) 0.0303(6) Uani 1 1 d . . . . .
H17 H 0.554100 0.713438 0.012880 0.036 Uiso 1 1 calc R U . . .
C18 C 0.7603(3) 0.6602(3) 0.0398(3) 0.0383(7) Uani 1 1 d . . . . .
H18 H 0.809262 0.689175 -0.033241 0.046 Uiso 1 1 calc R U . . .
C19 C 0.8404(3) 0.6027(3) 0.1203(3) 0.0356(7) Uani 1 1 d . . . . .
H19 H 0.942748 0.591399 0.101476 0.043 Uiso 1 1 calc R U . . .
C20 C 0.7672(3) 0.5620(3) 0.2290(2) 0.0338(6) Uani 1 1 d . . . . .
H20 H 0.820261 0.523879 0.283523 0.041 Uiso 1 1 calc R U . . .
C21 C 0.6150(3) 0.5781(3) 0.2566(2) 0.0290(6) Uani 1 1 d . . . . .
H21 H 0.566673 0.551733 0.329828 0.035 Uiso 1 1 calc R U . . .
C23 C 0.2380(3) 0.9655(3) 0.4220(2) 0.0283(6) Uani 1 1 d . . . . .
H23 H 0.292927 1.005922 0.352409 0.034 Uiso 1 1 calc R U . . .
C24 C 0.2065(3) 1.0190(3) 0.4977(2) 0.0319(6) Uani 1 1 d . . . . .
H24 H 0.240822 1.093084 0.479198 0.038 Uiso 1 1 calc R U . . .
C25 C 0.1233(3) 0.9607(3) 0.6012(2) 0.0341(7) Uani 1 1 d . . . . .
H25 H 0.098513 0.995619 0.653036 0.041 Uiso 1 1 calc R U . . .
C26 C 0.0781(3) 0.8490(3) 0.6253(2) 0.0335(6) Uani 1 1 d . . . . .
H26 H 0.023718 0.806830 0.694555 0.040 Uiso 1 1 calc R U . . .
C27 C 0.1143(3) 0.8003(3) 0.5458(2) 0.0288(6) Uani 1 1 d . . . . .
H27 H 0.083393 0.725182 0.562833 0.035 Uiso 1 1 calc R U . . .
C28 C 0.5394(3) 0.8111(2) 0.3560(2) 0.0258(5) Uani 1 1 d . . . . .
H28 H 0.495049 0.773268 0.429444 0.031 Uiso 1 1 calc R U . . .
C29 C 0.6780(3) 0.8446(3) 0.3283(2) 0.0296(6) Uani 1 1 d . . . . .
H29 H 0.726301 0.829185 0.382404 0.036 Uiso 1 1 calc R U . . .
C30 C 0.7449(3) 0.9014(3) 0.2191(3) 0.0322(6) Uani 1 1 d . . . . .
H30 H 0.838884 0.923569 0.198759 0.039 Uiso 1 1 calc R U . . .
C31 C 0.6685(3) 0.9246(3) 0.1409(2) 0.0293(6) Uani 1 1 d . . . . .
H31 H 0.710428 0.962969 0.067105 0.035 Uiso 1 1 calc R U . . .
C32 C 0.5297(3) 0.8899(2) 0.1739(2) 0.0253(5) Uani 1 1 d . . . . .
H32 H 0.477733 0.907291 0.121401 0.030 Uiso 1 1 calc R U . . .
Cl1 Cl 0.01979(7) 0.72388(6) 0.37481(5) 0.02641(14) Uani 1 1 d . . . . .
Cl2 Cl 0.18371(7) 0.99240(6) 0.18680(5) 0.02616(14) Uani 1 1 d . . . . .
O1 O 0.3563(2) 0.60748(18) 0.51403(16) 0.0285(4) Uani 1 1 d . . . . .
P1 P 0.33303(7) 0.65874(6) 0.22277(5) 0.02055(14) Uani 1 1 d . . . . .
Rh1 Rh 0.25908(2) 0.77657(2) 0.32485(2) 0.01900(8) Uani 1 1 d . . . . .
N1 N 0.1933(2) 0.8590(2) 0.44411(17) 0.0221(4) Uani 1 1 d . . . . .
N2 N 0.4668(2) 0.83133(19) 0.28049(17) 0.0209(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.195(3) . ?
C1 C2 1.526(4) . ?
C1 Rh1 1.993(3) . ?
C2 C3 1.543(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.512(4) . ?
C3 P1 1.874(3) . ?
C3 H3 0.9800 . ?
C4 C9 1.391(4) . ?
C4 C5 1.407(4) . ?
C5 C6 1.383(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.378(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.375(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.395(4) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C11 1.398(4) . ?
C10 C15 1.399(4) . ?
C10 P1 1.818(3) . ?
C11 C12 1.387(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.389(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.379(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.393(4) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.390(4) . ?
C16 C21 1.395(4) . ?
C16 P1 1.825(3) . ?
C17 C18 1.394(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.385(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.384(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.383(4) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C23 N1 1.332(4) . ?
C23 C24 1.385(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.385(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.385(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.386(4) . ?
C26 H26 0.9300 . ?
C27 N1 1.354(4) . ?
C27 H27 0.9300 . ?
C28 N2 1.337(3) . ?
C28 C29 1.379(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.387(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.384(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.378(4) . ?
C31 H31 0.9300 . ?
C32 N2 1.353(3) . ?
C32 H32 0.9300 . ?
Cl1 Rh1 2.3527(7) . ?
Cl2 Rh1 2.5673(7) . ?
P1 Rh1 2.2776(7) . ?
Rh1 N2 2.085(2) . ?
Rh1 N1 2.152(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C2 119.6(2) . . ?
O1 C1 Rh1 121.5(2) . . ?
C2 C1 Rh1 118.91(18) . . ?
C1 C2 C3 115.1(2) . . ?
C1 C2 H2A 108.5 . . ?
C3 C2 H2A 108.5 . . ?
C1 C2 H2B 108.5 . . ?
C3 C2 H2B 108.5 . . ?
H2A C2 H2B 107.5 . . ?
C4 C3 C2 114.7(2) . . ?
C4 C3 P1 116.85(18) . . ?
C2 C3 P1 107.09(17) . . ?
C4 C3 H3 105.8 . . ?
C2 C3 H3 105.8 . . ?
P1 C3 H3 105.8 . . ?
C9 C4 C5 117.8(3) . . ?
C9 C4 C3 119.9(3) . . ?
C5 C4 C3 122.3(2) . . ?
C6 C5 C4 121.2(3) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C7 C6 C5 119.9(3) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C6 C7 C8 120.2(3) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C7 C8 C9 120.3(3) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C4 C9 C8 120.6(3) . . ?
C4 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C11 C10 C15 119.8(2) . . ?
C11 C10 P1 119.2(2) . . ?
C15 C10 P1 120.9(2) . . ?
C12 C11 C10 119.7(3) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C13 120.3(3) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C14 C13 C12 120.1(3) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 120.4(3) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C10 C15 C14 119.5(3) . . ?
C10 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C17 C16 C21 118.5(3) . . ?
C17 C16 P1 124.1(2) . . ?
C21 C16 P1 117.1(2) . . ?
C16 C17 C18 120.3(3) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C19 C18 C17 120.5(3) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C20 C19 C18 119.6(3) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C19 C20 C21 120.0(3) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C16 C21 C20 121.2(3) . . ?
C16 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
N1 C23 C24 123.1(3) . . ?
N1 C23 H23 118.5 . . ?
C24 C23 H23 118.5 . . ?
C25 C24 C23 119.2(3) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C26 C25 C24 118.1(3) . . ?
C26 C25 H25 121.0 . . ?
C24 C25 H25 121.0 . . ?
C25 C26 C27 119.7(3) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
N1 C27 C26 121.8(3) . . ?
N1 C27 H27 119.1 . . ?
C26 C27 H27 119.1 . . ?
N2 C28 C29 121.9(3) . . ?
N2 C28 H28 119.0 . . ?
C29 C28 H28 119.0 . . ?
C30 C29 C28 119.5(3) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C31 C30 C29 118.5(3) . . ?
C31 C30 H30 120.7 . . ?
C29 C30 H30 120.7 . . ?
C30 C31 C32 119.2(3) . . ?
C30 C31 H31 120.4 . . ?
C32 C31 H31 120.4 . . ?
N2 C32 C31 122.0(3) . . ?
N2 C32 H32 119.0 . . ?
C31 C32 H32 119.0 . . ?
C10 P1 C16 106.05(12) . . ?
C10 P1 C3 105.53(12) . . ?
C16 P1 C3 108.37(12) . . ?
C10 P1 Rh1 122.00(9) . . ?
C16 P1 Rh1 113.16(9) . . ?
C3 P1 Rh1 100.72(9) . . ?
C1 Rh1 N2 94.38(9) . . ?
C1 Rh1 N1 89.11(9) . . ?
N2 Rh1 N1 89.18(8) . . ?
C1 Rh1 P1 81.38(8) . . ?
N2 Rh1 P1 92.67(6) . . ?
N1 Rh1 P1 170.42(6) . . ?
C1 Rh1 Cl1 87.46(8) . . ?
N2 Rh1 Cl1 177.37(6) . . ?
N1 Rh1 Cl1 88.97(6) . . ?
P1 Rh1 Cl1 89.46(2) . . ?
C1 Rh1 Cl2 175.76(7) . . ?
N2 Rh1 Cl2 86.33(6) . . ?
N1 Rh1 Cl2 86.72(6) . . ?
P1 Rh1 Cl2 102.78(2) . . ?
Cl1 Rh1 Cl2 91.70(2) . . ?
C23 N1 C27 118.1(2) . . ?
C23 N1 Rh1 120.55(18) . . ?
C27 N1 Rh1 121.22(19) . . ?
C28 N2 C32 118.8(2) . . ?
C28 N2 Rh1 121.03(18) . . ?
C32 N2 Rh1 120.11(17) . . ?

_refine_diff_density_max         0.809
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.088

####################################################################### 
# 
# 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_Compound7a
_database_code_depnum_ccdc_archive 'CCDC 1819466'
_audit_update_record             
;
2018-12-13 deposited with the CCDC.
2019-02-04 downloaded from the CCDC.
;
_audit_creation_date             2018-02-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C49 H40 N2 O P2 Rh, B F4'
_chemical_formula_sum            'C57 H60 B F4 N2 O3 P2 Rh'
_chemical_formula_weight         1072.73
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.685(3)
_cell_length_b                   29.093(3)
_cell_length_c                   20.488(4)
_cell_angle_alpha                90
_cell_angle_beta                 111.271(15)
_cell_angle_gamma                90
_cell_volume                     5935(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6485
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      14.963
_cell_measurement_theta_min      2.356
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.394
_exptl_absorpt_correction_T_max  0.7439
_exptl_absorpt_correction_T_min  0.6143
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0936 before and 0.0475 after correction.
The Ratio of minimum to maximum transmission is 0.8258.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2224
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15647
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        14.973
_diffrn_reflns_theta_max         14.973
_diffrn_reflns_theta_min         2.162
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'Phi and Omega Scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2214
_reflns_number_total             2378
_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       'Bruker ApexII'
_computing_data_collection       'Bruker ApexII'
_computing_data_reduction        'Bruker ApexII'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.695
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.190
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         2378
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0770
_refine_ls_restrained_S_all      1.190
_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)+(0.0371P)²+133.4457P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1788
_refine_ls_wR_factor_ref         0.1812
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C1-H
 2.4 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 C22(H22)
3.b Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C24(H24),
  C25(H25), C26(H26), C27(H27), C28(H28), C30(H30), C31(H31), C32(H32),
 C33(H33), C34(H34), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C42(H42),
  C43(H43), C44(H44), C47(H47), C48(H48), C49(H49)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh -0.33430(15) -0.34134(5) 0.02342(8) 0.0265(8) Uani 1 1 d . . . . .
H H -0.217(10) -0.308(5) 0.030(8) 0.06(5) Uiso 1 1 d D . . . .
C1 C -0.4040(18) -0.2866(6) 0.0617(11) 0.035(6) Uiso 1 1 d D . . . .
C2 C -0.4576(16) -0.2480(6) 0.0150(9) 0.012(5) Uiso 1 1 d . . . . .
C3 C -0.473(2) -0.2053(7) 0.0425(12) 0.059(7) Uiso 1 1 d . . . . .
H3 H -0.443252 -0.201114 0.090752 0.070 Uiso 1 1 calc R . . . .
C4 C -0.533(2) -0.1687(8) -0.0031(12) 0.066(8) Uiso 1 1 d . . . . .
H4 H -0.539252 -0.139578 0.014081 0.079 Uiso 1 1 calc R . . . .
C5 C -0.5828(19) -0.1777(7) -0.0747(11) 0.046(7) Uiso 1 1 d . . . . .
H5 H -0.628901 -0.154659 -0.105447 0.055 Uiso 1 1 calc R . . . .
C6 C -0.5655(17) -0.2207(6) -0.1019(10) 0.024(6) Uiso 1 1 d . . . . .
H6 H -0.596977 -0.225456 -0.150082 0.028 Uiso 1 1 calc R . . . .
C7 C -0.5011(17) -0.2560(6) -0.0564(9) 0.018(5) Uiso 1 1 d . . . . .
C8 C -0.6366(18) -0.3396(6) -0.1222(10) 0.031(6) Uiso 1 1 d . . . . .
C9 C -0.7324(18) -0.3340(6) -0.0906(10) 0.030(6) Uiso 1 1 d . . . . .
H9 H -0.718094 -0.314041 -0.053185 0.036 Uiso 1 1 calc R . . . .
C10 C -0.8527(19) -0.3604(6) -0.1186(10) 0.037(6) Uiso 1 1 d . . . . .
H10 H -0.918364 -0.357289 -0.099080 0.045 Uiso 1 1 calc R . . . .
C11 C -0.873(2) -0.3891(7) -0.1716(10) 0.042(6) Uiso 1 1 d . . . . .
H11 H -0.952761 -0.405996 -0.187837 0.050 Uiso 1 1 calc R . . . .
C12 C -0.7804(19) -0.3947(6) -0.2036(10) 0.037(6) Uiso 1 1 d . . . . .
H12 H -0.797075 -0.414929 -0.241013 0.044 Uiso 1 1 calc R . . . .
C13 C -0.663(2) -0.3699(6) -0.1794(10) 0.041(6) Uiso 1 1 d . . . . .
H13 H -0.600303 -0.373182 -0.200836 0.049 Uiso 1 1 calc R . . . .
C14 C -0.4065(18) -0.3061(6) -0.1501(9) 0.017(5) Uiso 1 1 d . . . . .
C15 C -0.484(2) -0.2875(6) -0.2142(10) 0.030(6) Uiso 1 1 d . . . . .
H15 H -0.575254 -0.282911 -0.224914 0.037 Uiso 1 1 calc R . . . .
C16 C -0.426(2) -0.2757(7) -0.2629(11) 0.053(7) Uiso 1 1 d . . . . .
H16 H -0.477214 -0.261799 -0.304935 0.064 Uiso 1 1 calc R . . . .
C17 C -0.291(2) -0.2846(6) -0.2485(10) 0.041(6) Uiso 1 1 d . . . . .
H17 H -0.253815 -0.276779 -0.281411 0.049 Uiso 1 1 calc R . . . .
C18 C -0.212(2) -0.3048(7) -0.1870(11) 0.053(7) Uiso 1 1 d . . . . .
H18 H -0.121719 -0.310670 -0.177713 0.063 Uiso 1 1 calc R . . . .
C19 C -0.273(2) -0.3164(7) -0.1373(11) 0.052(7) Uiso 1 1 d . . . . .
H19 H -0.222568 -0.331210 -0.095892 0.062 Uiso 1 1 calc R . . . .
C20 C -0.1709(18) -0.4207(6) -0.0066(8) 0.021(6) Uiso 1 1 d . . . . .
H20 H -0.163527 -0.451089 -0.018993 0.025 Uiso 1 1 calc R . . . .
C21 C -0.0468(19) -0.3926(7) 0.0271(9) 0.044(7) Uiso 1 1 d . . . . .
H21A H -0.058340 -0.362706 0.004841 0.053 Uiso 1 1 calc R . . . .
H21B H 0.028840 -0.407665 0.020650 0.053 Uiso 1 1 calc R . . . .
C22 C -0.0179(17) -0.3866(6) 0.1049(9) 0.034(6) Uiso 1 1 d . . . . .
H22 H -0.016458 -0.417739 0.123407 0.040 Uiso 1 1 calc R . . . .
C23 C 0.1213(17) -0.3663(6) 0.1458(9) 0.016(5) Uiso 1 1 d . . . . .
C24 C 0.1663(19) -0.3282(6) 0.1215(10) 0.031(6) Uiso 1 1 d . . . . .
H24 H 0.112271 -0.314839 0.079570 0.037 Uiso 1 1 calc R . . . .
C25 C 0.2911(19) -0.3095(7) 0.1586(10) 0.035(6) Uiso 1 1 d . . . . .
H25 H 0.318361 -0.282048 0.144529 0.042 Uiso 1 1 calc R . . . .
C26 C 0.3720(19) -0.3323(6) 0.2160(10) 0.030(6) Uiso 1 1 d . . . . .
H26 H 0.457877 -0.320882 0.239644 0.036 Uiso 1 1 calc R . . . .
C27 C 0.334(2) -0.3713(7) 0.2409(10) 0.042(6) Uiso 1 1 d . . . . .
H27 H 0.391549 -0.385615 0.281162 0.050 Uiso 1 1 calc R . . . .
C28 C 0.2046(18) -0.3893(6) 0.2039(9) 0.028(6) Uiso 1 1 d . . . . .
H28 H 0.176445 -0.416324 0.218624 0.034 Uiso 1 1 calc R . . . .
C29 C -0.0738(17) -0.3035(6) 0.1715(10) 0.022(6) Uiso 1 1 d . . . . .
C30 C 0.0061(19) -0.3065(7) 0.2446(10) 0.040(6) Uiso 1 1 d . . . . .
H30 H 0.012304 -0.334143 0.268313 0.049 Uiso 1 1 calc R . . . .
C31 C 0.075(2) -0.2673(7) 0.2807(11) 0.050(7) Uiso 1 1 d . . . . .
H31 H 0.126282 -0.268523 0.328291 0.060 Uiso 1 1 calc R . . . .
C32 C 0.0650(19) -0.2280(7) 0.2438(11) 0.040(6) Uiso 1 1 d . . . . .
H32 H 0.114161 -0.202779 0.267576 0.048 Uiso 1 1 calc R . . . .
C33 C -0.0102(17) -0.2223(7) 0.1758(10) 0.031(6) Uiso 1 1 d . . . . .
H33 H -0.015344 -0.194363 0.153036 0.037 Uiso 1 1 calc R . . . .
C34 C -0.0822(17) -0.2623(6) 0.1405(9) 0.019(6) Uiso 1 1 d . . . . .
H34 H -0.137559 -0.259513 0.093656 0.023 Uiso 1 1 calc R . . . .
C35 C -0.1832(18) -0.3899(6) 0.1920(9) 0.027(6) Uiso 1 1 d . . . . .
C36 C -0.2593(18) -0.3686(7) 0.2293(10) 0.042(6) Uiso 1 1 d . . . . .
H36 H -0.288316 -0.338326 0.219947 0.051 Uiso 1 1 calc R . . . .
C37 C -0.288(2) -0.3937(7) 0.2787(11) 0.055(7) Uiso 1 1 d . . . . .
H37 H -0.342499 -0.380528 0.300400 0.066 Uiso 1 1 calc R . . . .
C38 C -0.241(2) -0.4376(8) 0.2975(12) 0.072(8) Uiso 1 1 d . . . . .
H38 H -0.258832 -0.453016 0.332926 0.086 Uiso 1 1 calc R . . . .
C39 C -0.167(2) -0.4583(8) 0.2635(11) 0.055(7) Uiso 1 1 d . . . . .
H39 H -0.136534 -0.488296 0.274489 0.066 Uiso 1 1 calc R . . . .
C40 C -0.1372(19) -0.4337(7) 0.2115(10) 0.046(7) Uiso 1 1 d . . . . .
H40 H -0.084594 -0.447697 0.189640 0.055 Uiso 1 1 calc R . . . .
C41 C -0.4044(17) -0.4325(6) -0.0482(9) 0.018(5) Uiso 1 1 d . . . . .
C42 C -0.4273(17) -0.4639(6) -0.1021(9) 0.018(5) Uiso 1 1 d . . . . .
H42 H -0.365312 -0.467962 -0.123823 0.021 Uiso 1 1 calc R . . . .
C43 C -0.5480(17) -0.4897(6) -0.1232(9) 0.021(6) Uiso 1 1 d . . . . .
H43 H -0.566073 -0.510699 -0.159689 0.026 Uiso 1 1 calc R . . . .
C44 C -0.6385(18) -0.4839(6) -0.0905(9) 0.022(6) Uiso 1 1 d . . . . .
H44 H -0.717724 -0.500810 -0.105687 0.026 Uiso 1 1 calc R . . . .
C45 C -0.6141(18) -0.4533(6) -0.0351(9) 0.019(5) Uiso 1 1 d . . . . .
C46 C -0.5028(18) -0.4257(6) -0.0156(9) 0.017(5) Uiso 1 1 d . . . . .
C47 C -0.6979(18) -0.4475(6) 0.0035(9) 0.027(6) Uiso 1 1 d . . . . .
H47 H -0.774633 -0.465514 -0.006782 0.032 Uiso 1 1 calc R . . . .
C48 C -0.6684(18) -0.4166(6) 0.0548(9) 0.025(6) Uiso 1 1 d . . . . .
H48 H -0.722398 -0.414288 0.081469 0.030 Uiso 1 1 calc R . . . .
C49 C -0.5586(18) -0.3879(6) 0.0690(10) 0.033(6) Uiso 1 1 d . . . . .
H49 H -0.540751 -0.366153 0.104480 0.040 Uiso 1 1 calc R . . . .
B1 B -0.089(4) -0.0183(13) 0.359(2) 0.096(12) Uiso 1 1 d . . . . .
F1 F -0.1096(10) -0.0610(4) 0.3700(5) 0.053(3) Uiso 1 1 d . . . . .
F2 F 0.0388(14) -0.0031(4) 0.3952(7) 0.088(4) Uiso 1 1 d . . . . .
F3 F -0.1690(13) 0.0111(4) 0.3789(7) 0.090(4) Uiso 1 1 d . . . . .
F4 F -0.1101(14) -0.0091(5) 0.2902(8) 0.101(5) Uiso 1 1 d . . . . .
N1 N -0.2882(14) -0.4031(5) -0.0187(7) 0.016(4) Uiso 1 1 d . . . . .
N2 N -0.4770(13) -0.3909(5) 0.0320(7) 0.020(4) Uiso 1 1 d . . . . .
O1 O -0.4035(12) -0.2874(4) 0.1214(7) 0.042(4) Uiso 1 1 d . . . . .
P1 P -0.4727(5) -0.31257(17) -0.0803(3) 0.0258(17) Uiso 1 1 d . . . . .
P2 P -0.1548(5) -0.35466(19) 0.1261(3) 0.0341(18) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 H 1.56(14) . ?
Rh1 C1 2.032(19) . ?
Rh1 N1 2.128(14) . ?
Rh1 N2 2.151(14) . ?
Rh1 P1 2.263(6) . ?
Rh1 P2 2.307(6) . ?
C1 C2 1.45(2) . ?
C1 O1 1.221(19) . ?
C2 C3 1.40(2) . ?
C2 C7 1.38(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.41(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.39(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.41(2) . ?
C6 H6 0.9300 . ?
C6 C7 1.39(2) . ?
C7 P1 1.775(18) . ?
C8 C9 1.40(2) . ?
C8 C13 1.41(2) . ?
C8 P1 1.825(19) . ?
C9 H9 0.9300 . ?
C9 C10 1.43(2) . ?
C10 H10 0.9300 . ?
C10 C11 1.32(2) . ?
C11 H11 0.9300 . ?
C11 C12 1.39(2) . ?
C12 H12 0.9300 . ?
C12 C13 1.37(2) . ?
C13 H13 0.9300 . ?
C14 C15 1.38(2) . ?
C14 C19 1.38(2) . ?
C14 P1 1.822(18) . ?
C15 H15 0.9300 . ?
C15 C16 1.40(2) . ?
C16 H16 0.9300 . ?
C16 C17 1.38(2) . ?
C17 H17 0.9300 . ?
C17 C18 1.37(2) . ?
C18 H18 0.9300 . ?
C18 C19 1.44(2) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C20 C21 1.50(2) . ?
C20 N1 1.292(17) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.52(2) . ?
C22 H22 0.9800 . ?
C22 C23 1.54(2) . ?
C22 P2 1.911(19) . ?
C23 C24 1.37(2) . ?
C23 C28 1.37(2) . ?
C24 H24 0.9300 . ?
C24 C25 1.38(2) . ?
C25 H25 0.9300 . ?
C25 C26 1.36(2) . ?
C26 H26 0.9300 . ?
C26 C27 1.36(2) . ?
C27 H27 0.9300 . ?
C27 C28 1.41(2) . ?
C28 H28 0.9300 . ?
C29 C30 1.43(2) . ?
C29 C34 1.35(2) . ?
C29 P2 1.801(19) . ?
C30 H30 0.9300 . ?
C30 C31 1.41(2) . ?
C31 H31 0.9300 . ?
C31 C32 1.35(2) . ?
C32 H32 0.9300 . ?
C32 C33 1.34(2) . ?
C33 H33 0.9300 . ?
C33 C34 1.44(2) . ?
C34 H34 0.9300 . ?
C35 C36 1.44(2) . ?
C35 C40 1.37(2) . ?
C35 P2 1.807(19) . ?
C36 H36 0.9300 . ?
C36 C37 1.37(2) . ?
C37 H37 0.9300 . ?
C37 C38 1.38(3) . ?
C38 H38 0.9300 . ?
C38 C39 1.37(3) . ?
C39 H39 0.9300 . ?
C39 C40 1.41(2) . ?
C40 H40 0.9300 . ?
C41 C42 1.39(2) . ?
C41 C46 1.45(2) . ?
C41 N1 1.447(19) . ?
C42 H42 0.9300 . ?
C42 C43 1.42(2) . ?
C43 H43 0.9300 . ?
C43 C44 1.37(2) . ?
C44 H44 0.9300 . ?
C44 C45 1.39(2) . ?
C45 C46 1.37(2) . ?
C45 C47 1.40(2) . ?
C46 N2 1.362(18) . ?
C47 H47 0.9300 . ?
C47 C48 1.33(2) . ?
C48 H48 0.9300 . ?
C48 C49 1.38(2) . ?
C49 H49 0.9300 . ?
C49 N2 1.350(19) . ?
B1 F1 1.30(3) . ?
B1 F2 1.37(3) . ?
B1 F3 1.38(3) . ?
B1 F4 1.36(3) . ?

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
C1 Rh1 H 82(3) . . ?
C1 Rh1 N1 171.8(6) . . ?
C1 Rh1 N2 97.1(7) . . ?
C1 Rh1 P1 82.3(6) . . ?
C1 Rh1 P2 94.6(6) . . ?
N1 Rh1 H 106(3) . . ?
N1 Rh1 N2 75.1(5) . . ?
N1 Rh1 P1 95.7(4) . . ?
N1 Rh1 P2 89.4(4) . . ?
N2 Rh1 H 170(6) . . ?
N2 Rh1 P1 94.8(4) . . ?
N2 Rh1 P2 101.1(4) . . ?
P1 Rh1 H 95(5) . . ?
P1 Rh1 P2 164.1(2) . . ?
P2 Rh1 H 69(5) . . ?
C2 C1 Rh1 117.6(14) . . ?
O1 C1 Rh1 120.3(15) . . ?
O1 C1 C2 122.1(17) . . ?
C3 C2 C1 119.8(17) . . ?
C7 C2 C1 118.0(17) . . ?
C7 C2 C3 122.1(18) . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 120(2) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 121.1 . . ?
C5 C4 C3 118(2) . . ?
C5 C4 H4 121.1 . . ?
C4 C5 H5 119.0 . . ?
C4 C5 C6 122(2) . . ?
C6 C5 H5 119.0 . . ?
C5 C6 H6 120.2 . . ?
C7 C6 C5 119.6(18) . . ?
C7 C6 H6 120.2 . . ?
C2 C7 C6 118.7(16) . . ?
C2 C7 P1 114.9(14) . . ?
C6 C7 P1 126.4(14) . . ?
C9 C8 C13 119.7(18) . . ?
C9 C8 P1 118.0(14) . . ?
C13 C8 P1 121.9(15) . . ?
C8 C9 H9 121.5 . . ?
C8 C9 C10 117.0(18) . . ?
C10 C9 H9 121.5 . . ?
C9 C10 H10 119.1 . . ?
C11 C10 C9 122(2) . . ?
C11 C10 H10 119.1 . . ?
C10 C11 H11 119.1 . . ?
C10 C11 C12 122(2) . . ?
C12 C11 H11 119.1 . . ?
C11 C12 H12 120.5 . . ?
C13 C12 C11 119(2) . . ?
C13 C12 H12 120.5 . . ?
C8 C13 H13 119.7 . . ?
C12 C13 C8 120.7(19) . . ?
C12 C13 H13 119.7 . . ?
C15 C14 C19 119.0(18) . . ?
C15 C14 P1 121.1(14) . . ?
C19 C14 P1 119.6(15) . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.4(19) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 120(2) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 119.1 . . ?
C18 C17 C16 122(2) . . ?
C18 C17 H17 119.1 . . ?
C17 C18 H18 121.2 . . ?
C17 C18 C19 118(2) . . ?
C19 C18 H18 121.2 . . ?
C14 C19 C18 121(2) . . ?
C14 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C21 C20 H20 119.8 . . ?
N1 C20 H20 119.8 . . ?
N1 C20 C21 120.5(17) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 C22 110.9(15) . . ?
H21A C21 H21B 108.0 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C21 C22 H22 105.5 . . ?
C21 C22 C23 113.9(15) . . ?
C21 C22 P2 114.4(13) . . ?
C23 C22 H22 105.5 . . ?
C23 C22 P2 111.1(12) . . ?
P2 C22 H22 105.5 . . ?
C24 C23 C22 120.7(16) . . ?
C24 C23 C28 120.3(17) . . ?
C28 C23 C22 118.8(16) . . ?
C23 C24 H24 119.5 . . ?
C23 C24 C25 121.0(19) . . ?
C25 C24 H24 119.5 . . ?
C24 C25 H25 121.1 . . ?
C26 C25 C24 117.8(19) . . ?
C26 C25 H25 121.1 . . ?
C25 C26 H26 118.3 . . ?
C25 C26 C27 123(2) . . ?
C27 C26 H26 118.3 . . ?
C26 C27 H27 120.9 . . ?
C26 C27 C28 118.3(19) . . ?
C28 C27 H27 120.9 . . ?
C23 C28 C27 119.0(18) . . ?
C23 C28 H28 120.5 . . ?
C27 C28 H28 120.5 . . ?
C30 C29 P2 118.9(14) . . ?
C34 C29 C30 117.3(17) . . ?
C34 C29 P2 123.8(15) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 119.9(19) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 121.0 . . ?
C32 C31 C30 118(2) . . ?
C32 C31 H31 121.0 . . ?
C31 C32 H32 117.3 . . ?
C33 C32 C31 125(2) . . ?
C33 C32 H32 117.3 . . ?
C32 C33 H33 122.1 . . ?
C32 C33 C34 115.7(19) . . ?
C34 C33 H33 122.1 . . ?
C29 C34 C33 123.5(18) . . ?
C29 C34 H34 118.2 . . ?
C33 C34 H34 118.2 . . ?
C36 C35 P2 115.6(15) . . ?
C40 C35 C36 117.1(18) . . ?
C40 C35 P2 127.2(16) . . ?
C35 C36 H36 120.5 . . ?
C37 C36 C35 119.0(19) . . ?
C37 C36 H36 120.5 . . ?
C36 C37 H37 118.6 . . ?
C36 C37 C38 123(2) . . ?
C38 C37 H37 118.6 . . ?
C37 C38 H38 120.4 . . ?
C39 C38 C37 119(2) . . ?
C39 C38 H38 120.4 . . ?
C38 C39 H39 120.3 . . ?
C38 C39 C40 119(2) . . ?
C40 C39 H39 120.3 . . ?
C35 C40 C39 122(2) . . ?
C35 C40 H40 118.8 . . ?
C39 C40 H40 118.8 . . ?
C42 C41 C46 120.6(17) . . ?
C42 C41 N1 126.8(16) . . ?
N1 C41 C46 112.6(15) . . ?
C41 C42 H42 121.0 . . ?
C41 C42 C43 118.1(17) . . ?
C43 C42 H42 121.0 . . ?
C42 C43 H43 119.6 . . ?
C44 C43 C42 120.7(17) . . ?
C44 C43 H43 119.6 . . ?
C43 C44 H44 119.3 . . ?
C43 C44 C45 121.3(18) . . ?
C45 C44 H44 119.3 . . ?
C44 C45 C47 124.5(18) . . ?
C46 C45 C44 120.0(18) . . ?
C46 C45 C47 115.5(17) . . ?
C45 C46 C41 119.0(17) . . ?
N2 C46 C41 116.0(16) . . ?
N2 C46 C45 125.0(17) . . ?
C45 C47 H47 119.7 . . ?
C48 C47 C45 120.5(19) . . ?
C48 C47 H47 119.7 . . ?
C47 C48 H48 119.5 . . ?
C47 C48 C49 120.9(19) . . ?
C49 C48 H48 119.5 . . ?
C48 C49 H49 119.5 . . ?
N2 C49 C48 121.0(18) . . ?
N2 C49 H49 119.5 . . ?
F1 B1 F2 114(3) . . ?
F1 B1 F3 112(3) . . ?
F1 B1 F4 114(3) . . ?
F2 B1 F3 104(3) . . ?
F4 B1 F2 105(3) . . ?
F4 B1 F3 107(3) . . ?
C20 N1 Rh1 127.5(12) . . ?
C20 N1 C41 118.1(14) . . ?
C41 N1 Rh1 112.2(11) . . ?
C46 N2 Rh1 113.9(12) . . ?
C49 N2 Rh1 128.6(12) . . ?
C49 N2 C46 116.5(16) . . ?
C7 P1 Rh1 101.7(6) . . ?
C7 P1 C8 107.4(8) . . ?
C7 P1 C14 105.9(8) . . ?
C8 P1 Rh1 118.1(6) . . ?
C14 P1 Rh1 117.9(6) . . ?
C14 P1 C8 104.8(8) . . ?
C22 P2 Rh1 109.1(6) . . ?
C29 P2 Rh1 114.6(6) . . ?
C29 P2 C22 104.7(8) . . ?
C29 P2 C35 105.2(8) . . ?
C35 P2 Rh1 117.9(6) . . ?
C35 P2 C22 104.1(9) . . ?



# start Validation Reply Form
_vrf_CHEMW03_Compound7a          
;
PROBLEM: The ratio of given/expected molecular weight as
            calculated from the _atom_site* data lies outside
            the range 0.90 <> 1.10
RESPONSE: The crystal structure contains a percentage of voids occupied
by disordered solvent molecules. We have used SQUEEZE routine to 
eliminate two diethyl ether molecules.
;
_vrf_THETM01_Compound7a          
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Single crystals of this compound were somewhat small, which 
in addition to the high disorder present by the molecules contained in 
the voids gave a very weak diffraction at relatively low 2theta angles. 
;
_vrf_PLAT201_Compound7a          
;
PROBLEM: Isotropic non-H Atoms in Main Residue
RESPONSE: Crystals undergo degradation when they are removed from the mother 
liquor which has a high impact on the quality of the data.
;
_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_Compound11
_database_code_depnum_ccdc_archive 'CCDC 1819469'
_audit_update_record             
;
2018-12-13 deposited with the CCDC.
2019-02-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H44 Cl N O4 P Rh'
_chemical_formula_weight         808.12

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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.9698(7)
_cell_length_b                   17.4017(12)
_cell_length_c                   21.2563(14)
_cell_angle_alpha                90
_cell_angle_beta                 92.159(8)
_cell_angle_gamma                90
_cell_volume                     3685.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    14373
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      28.27

_exptl_crystal_description       prismatic
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_F_000             1672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    0.624
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.645
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   'Bruker SADABS (Bruker, 1999)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'Phi and Omega Scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43008
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.513
_diffrn_reflns_theta_max         28.527
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8853
_reflns_number_gt                7559
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker ApexII'
_computing_cell_refinement       'Bruker Apex II'
_computing_data_reduction        'Bruker Apex II'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0541P)²+3.0418P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8853
_refine_ls_number_parameters     461
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0365
_refine_ls_wR_factor_ref         0.0977
_refine_ls_wR_factor_gt          0.0923
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.75961(2) 0.19067(2) 0.40472(2) 0.01434(6) Uani 1 1 d . . . . .
Cl1 Cl 0.63163(5) 0.06724(3) 0.42338(3) 0.01957(12) Uani 1 1 d . . . . .
C1 C 0.8734(2) 0.29219(13) 0.39916(11) 0.0178(4) Uani 1 1 d . . . . .
H1 H 0.878527 0.306289 0.354679 0.021 Uiso 1 1 calc R U . . .
C2 C 1.0157(2) 0.29199(14) 0.42839(11) 0.0226(5) Uani 1 1 d . . . . .
H2 H 1.082099 0.253198 0.417340 0.027 Uiso 1 1 calc R U . . .
C3 C 1.0114(3) 0.32567(15) 0.49422(12) 0.0269(5) Uani 1 1 d . . . . .
H3 H 1.073753 0.310017 0.528592 0.032 Uiso 1 1 calc R U . . .
C4 C 1.0538(3) 0.37545(15) 0.43961(12) 0.0280(5) Uani 1 1 d . . . . .
H4 H 1.145902 0.394243 0.436070 0.034 Uiso 1 1 calc R U . . .
C5 C 0.9323(3) 0.42299(14) 0.41934(12) 0.0268(5) Uani 1 1 d . . . . .
H5A H 0.930690 0.435106 0.374775 0.032 Uiso 1 1 calc R U . . .
H5B H 0.925276 0.469839 0.443722 0.032 Uiso 1 1 calc R U . . .
C6 C 0.8242(2) 0.36333(14) 0.43568(11) 0.0225(5) Uani 1 1 d . . . . .
H6 H 0.730548 0.378636 0.427410 0.027 Uiso 1 1 calc R U . . .
C7 C 0.8654(3) 0.34542(15) 0.50448(11) 0.0262(5) Uani 1 1 d . . . . .
H7A H 0.856097 0.389705 0.531689 0.031 Uiso 1 1 calc R U . . .
H7B H 0.815977 0.302273 0.520900 0.031 Uiso 1 1 calc R U . . .
C8 C 0.8755(2) 0.14784(12) 0.34230(10) 0.0167(4) Uani 1 1 d . . . . .
C9 C 0.9945(2) 0.10653(13) 0.37351(11) 0.0181(4) Uani 1 1 d . . . . .
C10 C 1.0044(2) 0.10823(13) 0.43966(10) 0.0174(4) Uani 1 1 d . . . . .
C11 C 0.9069(2) 0.14680(13) 0.53165(11) 0.0203(5) Uani 1 1 d . . . . .
H11 H 0.836902 0.170548 0.551831 0.024 Uiso 1 1 calc R U . . .
C12 C 1.0130(2) 0.11495(14) 0.56880(11) 0.0226(5) Uani 1 1 d . . . . .
H12 H 1.012298 0.117811 0.612478 0.027 Uiso 1 1 calc R U . . .
C13 C 1.1175(2) 0.07966(14) 0.53995(11) 0.0227(5) Uani 1 1 d . . . . .
H13 H 1.188669 0.058865 0.563810 0.027 Uiso 1 1 calc R U . . .
C14 C 1.1153(2) 0.07535(13) 0.47339(11) 0.0200(5) Uani 1 1 d . . . . .
C15 C 1.2180(2) 0.04125(14) 0.43828(12) 0.0230(5) Uani 1 1 d . . . . .
H15 H 1.293311 0.020402 0.459040 0.028 Uiso 1 1 calc R U . . .
C16 C 1.2064(2) 0.03897(14) 0.37370(12) 0.0254(5) Uani 1 1 d . . . . .
H16 H 1.273688 0.015833 0.351176 0.031 Uiso 1 1 calc R U . . .
C17 C 1.0942(2) 0.07115(13) 0.34097(11) 0.0212(5) Uani 1 1 d . . . . .
H17 H 1.087510 0.068461 0.297268 0.025 Uiso 1 1 calc R U . . .
C18 C 0.5323(2) 0.18295(13) 0.27078(10) 0.0171(4) Uani 1 1 d . . . . .
C19 C 0.4594(2) 0.21606(14) 0.21992(11) 0.0215(5) Uani 1 1 d . . . . .
H19 H 0.444588 0.268820 0.219154 0.026 Uiso 1 1 calc R U . . .
C20 C 0.4093(3) 0.17079(15) 0.17086(12) 0.0270(5) Uani 1 1 d . . . . .
H20 H 0.360332 0.193179 0.137577 0.032 Uiso 1 1 calc R U . . .
C21 C 0.4322(3) 0.09184(15) 0.17123(12) 0.0296(6) Uani 1 1 d . . . . .
H21 H 0.398774 0.061446 0.138238 0.036 Uiso 1 1 calc R U . . .
C22 C 0.5051(3) 0.05882(14) 0.22107(12) 0.0256(5) Uani 1 1 d . . . . .
H22 H 0.521076 0.006170 0.221323 0.031 Uiso 1 1 calc R U . . .
C23 C 0.5543(2) 0.10396(13) 0.27061(11) 0.0197(5) Uani 1 1 d . . . . .
H23 H 0.602384 0.081204 0.303996 0.024 Uiso 1 1 calc R U . . .
C24 C 0.6653(2) 0.32233(13) 0.28464(11) 0.0181(4) Uani 1 1 d . . . . .
C25 C 0.6507(2) 0.39974(14) 0.29893(11) 0.0217(5) Uani 1 1 d . . . . .
H25 H 0.614077 0.413945 0.336820 0.026 Uiso 1 1 calc R U . . .
C26 C 0.6905(3) 0.45653(15) 0.25694(12) 0.0280(5) Uani 1 1 d . . . . .
H26 H 0.678888 0.508160 0.266640 0.034 Uiso 1 1 calc R U . . .
C27 C 0.7469(3) 0.43585(16) 0.20108(12) 0.0302(6) Uani 1 1 d . . . . .
H27 H 0.771062 0.473528 0.172615 0.036 Uiso 1 1 calc R U . . .
C28 C 0.7677(2) 0.35884(15) 0.18736(12) 0.0263(5) Uani 1 1 d . . . . .
H28 H 0.808595 0.345012 0.150425 0.032 Uiso 1 1 calc R U . . .
C29 C 0.7274(2) 0.30267(14) 0.22873(11) 0.0219(5) Uani 1 1 d . . . . .
H29 H 0.741778 0.251191 0.219338 0.026 Uiso 1 1 calc R U . . .
C30 C 0.4610(2) 0.28187(13) 0.37689(11) 0.0186(4) Uani 1 1 d . . . . .
H30 H 0.493608 0.326545 0.401010 0.022 Uiso 1 1 calc R U . . .
C31 C 0.3441(2) 0.30906(13) 0.33505(11) 0.0204(5) Uani 1 1 d . . . . .
C32 C 0.2469(2) 0.25779(15) 0.31127(11) 0.0248(5) Uani 1 1 d . . . . .
H32 H 0.253349 0.206005 0.321771 0.030 Uiso 1 1 calc R U . . .
C33 C 0.1407(2) 0.28279(17) 0.27223(12) 0.0295(6) Uani 1 1 d . . . . .
H33 H 0.076249 0.247956 0.257377 0.035 Uiso 1 1 calc R U . . .
C34 C 0.1309(3) 0.35944(18) 0.25545(13) 0.0342(6) Uani 1 1 d . . . . .
H34 H 0.061035 0.376125 0.228598 0.041 Uiso 1 1 calc R U . . .
C35 C 0.2255(3) 0.41105(17) 0.27885(13) 0.0331(6) Uani 1 1 d . . . . .
H35 H 0.218866 0.462644 0.267754 0.040 Uiso 1 1 calc R U . . .
C36 C 0.3306(2) 0.38664(15) 0.31882(12) 0.0262(5) Uani 1 1 d . . . . .
H36 H 0.392505 0.422207 0.334903 0.031 Uiso 1 1 calc R U . . .
C37 C 0.4137(2) 0.22218(14) 0.42487(11) 0.0217(5) Uani 1 1 d . . . . .
H37A H 0.328338 0.239234 0.440313 0.026 Uiso 1 1 calc R U . . .
H37B H 0.397755 0.174016 0.402858 0.026 Uiso 1 1 calc R U . . .
C38 C 0.5066(2) 0.20684(14) 0.48046(11) 0.0224(5) Uani 1 1 d . . . . .
C39 C 0.5334(3) 0.13315(16) 0.57319(12) 0.0296(6) Uani 1 1 d . . . . .
H39A H 0.612451 0.112371 0.555113 0.044 Uiso 1 1 d R U . . .
H39B H 0.486955 0.093087 0.594489 0.044 Uiso 1 1 d R U . . .
H39C H 0.558688 0.172818 0.602696 0.044 Uiso 1 1 d R U . . .
C40 C 0.5647(6) 0.4394(4) 0.5801(5) 0.163(4) Uani 1 1 d . . . . .
H40A H 0.645171 0.464590 0.596848 0.195 Uiso 1 1 calc R U . . .
H40B H 0.575998 0.428192 0.535913 0.195 Uiso 1 1 calc R U . . .
C41 C 0.5380(7) 0.3670(5) 0.6160(3) 0.126(3) Uani 1 1 d . . . . .
H41A H 0.583615 0.323343 0.598076 0.152 Uiso 1 1 calc R U . . .
H41B H 0.566155 0.372081 0.659995 0.152 Uiso 1 1 calc R U . . .
C42 C 0.3906(7) 0.3589(3) 0.6085(4) 0.120(2) Uani 1 1 d . . . . .
H42A H 0.350892 0.349386 0.648757 0.144 Uiso 1 1 calc R U . . .
H42B H 0.366630 0.317260 0.579951 0.144 Uiso 1 1 calc R U . . .
C43 C 0.3458(5) 0.4339(3) 0.5821(3) 0.0872(16) Uani 1 1 d . . . . .
H43A H 0.316147 0.428242 0.538389 0.105 Uiso 1 1 calc R U . . .
H43B H 0.272134 0.454264 0.605568 0.105 Uiso 1 1 calc R U . . .
N1 N 0.90239(18) 0.14448(11) 0.46970(9) 0.0173(4) Uani 1 1 d . . . . .
O1 O 0.86384(16) 0.15003(10) 0.28505(7) 0.0210(3) Uani 1 1 d . . . . .
O2 O 0.62226(16) 0.22993(9) 0.48713(7) 0.0204(3) Uani 1 1 d . . . . .
O3 O 0.44628(17) 0.16509(11) 0.52378(8) 0.0268(4) Uani 1 1 d . . . . .
O4 O 0.4581(3) 0.48337(17) 0.58739(16) 0.0762(9) Uani 1 1 d . . . . .
P1 P 0.60782(5) 0.24310(3) 0.33325(3) 0.01471(12) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 C8 1.941(2) . ?
Rh1 N1 2.1053(18) . ?
Rh1 C1 2.105(2) . ?
Rh1 P1 2.2928(6) . ?
Rh1 O2 2.3646(16) . ?
Rh1 Cl1 2.5371(6) . ?
C1 C2 1.527(3) . ?
C1 C6 1.551(3) . ?
C2 C4 1.518(3) . ?
C2 C3 1.519(3) . ?
C3 C7 1.520(4) . ?
C3 C4 1.521(4) . ?
C4 C5 1.516(4) . ?
C5 C6 1.546(3) . ?
C6 C7 1.536(3) . ?
C8 O1 1.219(3) . ?
C8 C9 1.518(3) . ?
C9 C17 1.378(3) . ?
C9 C10 1.406(3) . ?
C10 N1 1.374(3) . ?
C10 C14 1.416(3) . ?
C11 N1 1.317(3) . ?
C11 C12 1.410(3) . ?
C12 C13 1.373(3) . ?
C13 C14 1.416(3) . ?
C14 C15 1.419(3) . ?
C15 C16 1.374(3) . ?
C16 C17 1.411(3) . ?
C18 C23 1.392(3) . ?
C18 C19 1.403(3) . ?
C18 P1 1.831(2) . ?
C19 C20 1.385(3) . ?
C20 C21 1.393(4) . ?
C21 C22 1.387(3) . ?
C22 C23 1.388(3) . ?
C24 C25 1.390(3) . ?
C24 C29 1.403(3) . ?
C24 P1 1.828(2) . ?
C25 C26 1.399(3) . ?
C26 C27 1.381(4) . ?
C27 C28 1.389(4) . ?
C28 C29 1.384(3) . ?
C30 C31 1.515(3) . ?
C30 C37 1.542(3) . ?
C30 P1 1.887(2) . ?
C31 C32 1.398(3) . ?
C31 C36 1.398(3) . ?
C32 C33 1.390(3) . ?
C33 C34 1.383(4) . ?
C34 C35 1.382(4) . ?
C35 C36 1.390(3) . ?
C37 C38 1.498(3) . ?
C38 O2 1.225(3) . ?
C38 O3 1.334(3) . ?
C39 O3 1.449(3) . ?
C40 O4 1.324(6) . ?
C40 C41 1.503(10) . ?
C41 C42 1.480(9) . ?
C42 C43 1.482(7) . ?
C43 O4 1.413(6) . ?

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
C8 Rh1 N1 84.06(8) . . ?
C8 Rh1 C1 87.01(9) . . ?
N1 Rh1 C1 90.27(8) . . ?
C8 Rh1 P1 95.45(7) . . ?
N1 Rh1 P1 178.63(5) . . ?
C1 Rh1 P1 88.43(6) . . ?
C8 Rh1 O2 173.59(8) . . ?
N1 Rh1 O2 91.17(6) . . ?
C1 Rh1 O2 97.33(7) . . ?
P1 Rh1 O2 89.41(4) . . ?
C8 Rh1 Cl1 95.61(7) . . ?
N1 Rh1 Cl1 84.59(5) . . ?
C1 Rh1 Cl1 173.95(6) . . ?
P1 Rh1 Cl1 96.74(2) . . ?
O2 Rh1 Cl1 79.63(4) . . ?
C2 C1 C6 96.03(18) . . ?
C2 C1 Rh1 118.01(16) . . ?
C6 C1 Rh1 117.40(15) . . ?
C4 C2 C3 60.12(16) . . ?
C4 C2 C1 106.6(2) . . ?
C3 C2 C1 108.4(2) . . ?
C2 C3 C7 106.3(2) . . ?
C2 C3 C4 59.90(16) . . ?
C7 C3 C4 106.0(2) . . ?
C5 C4 C2 106.5(2) . . ?
C5 C4 C3 106.6(2) . . ?
C2 C4 C3 59.98(16) . . ?
C4 C5 C6 97.26(19) . . ?
C7 C6 C5 100.75(19) . . ?
C7 C6 C1 103.66(19) . . ?
C5 C6 C1 100.77(19) . . ?
C3 C7 C6 97.62(19) . . ?
O1 C8 C9 119.7(2) . . ?
O1 C8 Rh1 129.33(17) . . ?
C9 C8 Rh1 111.02(15) . . ?
C17 C9 C10 119.1(2) . . ?
C17 C9 C8 124.0(2) . . ?
C10 C9 C8 116.82(19) . . ?
N1 C10 C9 116.69(19) . . ?
N1 C10 C14 121.9(2) . . ?
C9 C10 C14 121.4(2) . . ?
N1 C11 C12 123.0(2) . . ?
C13 C12 C11 119.4(2) . . ?
C12 C13 C14 119.1(2) . . ?
C13 C14 C10 117.8(2) . . ?
C13 C14 C15 124.3(2) . . ?
C10 C14 C15 117.9(2) . . ?
C16 C15 C14 120.2(2) . . ?
C15 C16 C17 121.1(2) . . ?
C9 C17 C16 120.3(2) . . ?
C23 C18 C19 118.7(2) . . ?
C23 C18 P1 120.40(17) . . ?
C19 C18 P1 120.73(17) . . ?
C20 C19 C18 120.5(2) . . ?
C19 C20 C21 120.2(2) . . ?
C22 C21 C20 119.6(2) . . ?
C21 C22 C23 120.3(2) . . ?
C22 C23 C18 120.6(2) . . ?
C25 C24 C29 118.4(2) . . ?
C25 C24 P1 124.73(18) . . ?
C29 C24 P1 116.91(18) . . ?
C24 C25 C26 120.7(2) . . ?
C27 C26 C25 119.9(2) . . ?
C26 C27 C28 120.1(2) . . ?
C29 C28 C27 119.9(2) . . ?
C28 C29 C24 120.9(2) . . ?
C31 C30 C37 110.56(19) . . ?
C31 C30 P1 114.64(16) . . ?
C37 C30 P1 110.27(16) . . ?
C32 C31 C36 117.9(2) . . ?
C32 C31 C30 121.4(2) . . ?
C36 C31 C30 120.7(2) . . ?
C33 C32 C31 121.2(2) . . ?
C34 C33 C32 120.1(3) . . ?
C35 C34 C33 119.5(2) . . ?
C34 C35 C36 120.7(3) . . ?
C35 C36 C31 120.6(2) . . ?
C38 C37 C30 116.52(19) . . ?
O2 C38 O3 123.1(2) . . ?
O2 C38 C37 125.8(2) . . ?
O3 C38 C37 111.1(2) . . ?
O4 C40 C41 105.5(6) . . ?
C42 C41 C40 102.6(5) . . ?
C41 C42 C43 104.0(5) . . ?
O4 C43 C42 106.3(4) . . ?
C11 N1 C10 118.73(19) . . ?
C11 N1 Rh1 129.90(16) . . ?
C10 N1 Rh1 111.36(14) . . ?
C38 O2 Rh1 112.87(15) . . ?
C38 O3 C39 115.84(19) . . ?
C40 O4 C43 106.0(4) . . ?
C24 P1 C18 98.65(10) . . ?
C24 P1 C30 105.89(10) . . ?
C18 P1 C30 104.79(10) . . ?
C24 P1 Rh1 117.49(7) . . ?
C18 P1 Rh1 119.75(7) . . ?
C30 P1 Rh1 108.75(7) . . ?

_refine_diff_density_max         1.112
_refine_diff_density_min         -1.003
_refine_diff_density_rms         0.089

####################################################################### 
# 
# 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_Compound10a
_database_code_depnum_ccdc_archive 'CCDC 1819467'
_audit_update_record             
;
2018-12-13 deposited with the CCDC.
2019-02-04 downloaded from the CCDC.
;
_audit_creation_date             2018-01-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H35 Cl N2 O P Rh, C H2 Cl2'
_chemical_formula_sum            'C43 H47 Cl3 N2 O2 P Rh'
_chemical_formula_weight         864.05
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.8421(17)
_cell_length_b                   9.8845(12)
_cell_length_c                   34.895(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.883(3)
_cell_angle_gamma                90
_cell_volume                     3734.9(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7489
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.15
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.756
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.659
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0936 before and 0.0475 after correction.
The Ratio of minimum to maximum transmission is 0.8258.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1784
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_av_unetI/netI     0.0496
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            76565
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         28.885
_diffrn_reflns_theta_min         2.164
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'Phi and Omega Scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6899
_reflns_number_total             9432
_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       'Bruker ApexII'
_computing_data_collection       'Bruker ApexII'
_computing_data_reduction        'Bruker ApexII'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.620
_refine_diff_density_min         -1.301
_refine_diff_density_rms         0.145
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         9432
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0535
_refine_ls_restrained_S_all      1.108
_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)+(0.0643P)²+7.5554P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1265
_refine_ls_wR_factor_ref         0.1477
_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:
 C1(H1), C2(H2), C3(H3), C4(H4), C6(H6), C10(H10)
2.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C7(H7A,H7B), C9(H9A,H9B), C39(H39A,H39B)
2.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C18(H18), C19(H19),
 C20(H20), C21(H21), C22(H22), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28),
  C29(H29), C30(H30), C31(H31), C32(H32), C35(H35), C36(H36), C37(H37), C38(H38)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.34608(3) 0.18941(3) 0.40428(2) 0.02597(10) Uani 1 1 d . . . . .
Cl1 Cl 0.49583(9) 0.00033(9) 0.39296(2) 0.0288(2) Uani 1 1 d . . . . .
Cl2 Cl 0.27127(13) 0.33473(12) 0.57668(4) 0.0555(3) Uani 1 1 d . . . . .
Cl3 Cl 0.11913(13) 0.12484(17) 0.61044(5) 0.0745(4) Uani 1 1 d . . . . .
C1 C 0.2315(4) 0.3480(5) 0.42121(13) 0.0412(10) Uani 1 1 d . . . . .
H1 H 0.271587 0.432304 0.413837 0.049 Uiso 1 1 calc R . . . .
C2 C 0.2105(4) 0.3593(5) 0.46435(13) 0.0427(10) Uani 1 1 d . . . . .
H2 H 0.277997 0.354830 0.484083 0.051 Uiso 1 1 calc R . . . .
C3 C 0.0819(5) 0.3064(5) 0.47061(15) 0.0527(13) Uani 1 1 d . . . . .
H3 H 0.059218 0.264285 0.494692 0.063 Uiso 1 1 calc R . . . .
C4 C 0.1025(5) 0.4563(6) 0.46660(16) 0.0560(13) Uani 1 1 d . . . . .
H4 H 0.095292 0.518510 0.488232 0.067 Uiso 1 1 calc R . . . .
C5 C 0.0599(5) 0.4952(6) 0.42598(16) 0.0603(14) Uani 1 1 d . . . . .
H5A H 0.104531 0.572197 0.416462 0.072 Uiso 1 1 calc R . . . .
H5B H -0.028386 0.511482 0.423318 0.072 Uiso 1 1 calc R . . . .
C6 C 0.0981(5) 0.3590(6) 0.40719(15) 0.0561(13) Uani 1 1 d . . . . .
H6 H 0.081747 0.351826 0.379387 0.067 Uiso 1 1 calc R . . . .
C7 C 0.0320(4) 0.2577(6) 0.43154(14) 0.0512(12) Uani 1 1 d . . . . .
H7A H 0.056233 0.165261 0.426365 0.061 Uiso 1 1 calc R . . . .
H7B H -0.057077 0.266200 0.428503 0.061 Uiso 1 1 calc R . . . .
C8 C 0.2322(4) 0.1141(4) 0.36285(12) 0.0362(9) Uani 1 1 d . . . . .
C9 C 0.2689(4) 0.1214(5) 0.32075(11) 0.0433(11) Uani 1 1 d . . . . .
H9A H 0.276901 0.029932 0.311086 0.052 Uiso 1 1 calc R . . . .
H9B H 0.202676 0.164984 0.305644 0.052 Uiso 1 1 calc R . . . .
C10 C 0.3859(5) 0.1955(5) 0.31495(12) 0.0433(11) Uani 1 1 d . . . . .
H10 H 0.449670 0.126958 0.320383 0.052 Uiso 1 1 calc R . . . .
C11 C 0.4121(4) 0.2435(4) 0.27505(10) 0.0329(9) Uani 1 1 d . . . . .
C12 C 0.5311(5) 0.2210(5) 0.26324(12) 0.0479(12) Uani 1 1 d . . . . .
H12 H 0.587715 0.175622 0.279496 0.057 Uiso 1 1 calc R . . . .
C13 C 0.5671(5) 0.2652(6) 0.22743(13) 0.0516(12) Uani 1 1 d . . . . .
H13 H 0.647227 0.249861 0.220109 0.062 Uiso 1 1 calc R . . . .
C14 C 0.4854(5) 0.3302(5) 0.20357(12) 0.0480(12) Uani 1 1 d . . . . .
H14 H 0.509015 0.358608 0.179610 0.058 Uiso 1 1 calc R . . . .
C15 C 0.3691(6) 0.3542(6) 0.21432(13) 0.0628(16) Uani 1 1 d . . . . .
H15 H 0.313568 0.400180 0.197850 0.075 Uiso 1 1 calc R . . . .
C16 C 0.3325(5) 0.3106(6) 0.24973(12) 0.0546(14) Uani 1 1 d . . . . .
H16 H 0.252003 0.327123 0.256532 0.065 Uiso 1 1 calc R . . . .
C17 C 0.3304(4) 0.4769(4) 0.34701(10) 0.0292(8) Uani 1 1 d . . . . .
C18 C 0.3761(4) 0.5917(4) 0.36661(10) 0.0303(8) Uani 1 1 d . . . . .
H18 H 0.452451 0.587622 0.379952 0.036 Uiso 1 1 calc R . . . .
C19 C 0.3096(4) 0.7103(4) 0.36641(12) 0.0371(9) Uani 1 1 d . . . . .
H19 H 0.340801 0.785266 0.379764 0.045 Uiso 1 1 calc R . . . .
C20 C 0.1951(4) 0.7181(5) 0.34612(13) 0.0458(11) Uani 1 1 d . . . . .
H20 H 0.149493 0.797847 0.346017 0.055 Uiso 1 1 calc R . . . .
C21 C 0.1506(4) 0.6057(5) 0.32619(14) 0.0487(12) Uani 1 1 d . . . . .
H21 H 0.075224 0.610444 0.312290 0.058 Uiso 1 1 calc R . . . .
C22 C 0.2170(4) 0.4867(5) 0.32680(12) 0.0391(10) Uani 1 1 d . . . . .
H22 H 0.185399 0.411783 0.313493 0.047 Uiso 1 1 calc R . . . .
C23 C 0.5721(4) 0.3590(4) 0.34890(11) 0.0337(9) Uani 1 1 d . . . . .
C24 C 0.6640(4) 0.2776(5) 0.36513(12) 0.0396(10) Uani 1 1 d . . . . .
H24 H 0.643732 0.207427 0.381416 0.047 Uiso 1 1 calc R . . . .
C25 C 0.7866(5) 0.3000(6) 0.35726(16) 0.0569(13) Uani 1 1 d . . . . .
H25 H 0.848339 0.244991 0.368234 0.068 Uiso 1 1 calc R . . . .
C26 C 0.8168(5) 0.4050(6) 0.33293(16) 0.0579(14) Uani 1 1 d . . . . .
H26 H 0.898878 0.420948 0.327847 0.069 Uiso 1 1 calc R . . . .
C27 C 0.7261(5) 0.4844(5) 0.31656(14) 0.0497(12) Uani 1 1 d . . . . .
H27 H 0.746616 0.553344 0.299912 0.060 Uiso 1 1 calc R . . . .
C28 C 0.6034(4) 0.4635(4) 0.32443(12) 0.0388(10) Uani 1 1 d . . . . .
H28 H 0.542184 0.519087 0.313393 0.047 Uiso 1 1 calc R . . . .
C29 C 0.1996(4) -0.0261(5) 0.44817(13) 0.0432(11) Uani 1 1 d . . . . .
H29 H 0.162335 -0.045222 0.424188 0.052 Uiso 1 1 calc R . . . .
C30 C 0.1611(5) -0.0957(5) 0.48006(15) 0.0537(13) Uani 1 1 d . . . . .
H30 H 0.098267 -0.159619 0.477453 0.064 Uiso 1 1 calc R . . . .
C31 C 0.2173(5) -0.0689(5) 0.51572(14) 0.0502(12) Uani 1 1 d . . . . .
H31 H 0.190978 -0.112058 0.537534 0.060 Uiso 1 1 calc R . . . .
C32 C 0.3123(4) 0.0224(4) 0.51833(12) 0.0400(10) Uani 1 1 d . . . . .
H32 H 0.353219 0.039500 0.541902 0.048 Uiso 1 1 calc R . . . .
C33 C 0.3474(4) 0.0897(4) 0.48548(11) 0.0313(9) Uani 1 1 d . . . . .
C34 C 0.4479(4) 0.1909(4) 0.48664(10) 0.0307(8) Uani 1 1 d . . . . .
C35 C 0.5168(4) 0.2243(4) 0.52022(11) 0.0356(9) Uani 1 1 d . . . . .
H35 H 0.502223 0.180581 0.543156 0.043 Uiso 1 1 calc R . . . .
C36 C 0.6062(5) 0.3224(4) 0.51898(11) 0.0413(10) Uani 1 1 d . . . . .
H36 H 0.652150 0.346508 0.541157 0.050 Uiso 1 1 calc R . . . .
C37 C 0.6273(5) 0.3848(4) 0.48469(11) 0.0410(10) Uani 1 1 d . . . . .
H37 H 0.688099 0.450753 0.483223 0.049 Uiso 1 1 calc R . . . .
C38 C 0.5563(4) 0.3473(4) 0.45249(11) 0.0355(9) Uani 1 1 d . . . . .
H38 H 0.570249 0.389791 0.429330 0.043 Uiso 1 1 calc R . . . .
C39 C 0.2509(4) 0.2258(5) 0.61591(13) 0.0429(10) Uani 1 1 d . . . . .
H39A H 0.322834 0.167809 0.619273 0.051 Uiso 1 1 calc R . . . .
H39B H 0.245752 0.279770 0.638994 0.051 Uiso 1 1 calc R . . . .
N1 N 0.2884(3) 0.0673(3) 0.45098(9) 0.0298(7) Uani 1 1 d . . . . .
N2 N 0.4681(3) 0.2525(3) 0.45306(8) 0.0296(7) Uani 1 1 d . . . . .
O1 O 0.1358(3) 0.0551(4) 0.36798(9) 0.0499(8) Uani 1 1 d . . . . .
P1 P 0.40971(10) 0.31623(10) 0.35476(3) 0.0282(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 Cl1 2.5198(10) . ?
Rh1 C1 2.103(4) . ?
Rh1 C8 1.997(4) . ?
Rh1 N1 2.146(3) . ?
Rh1 N2 2.193(3) . ?
Rh1 P1 2.2702(9) . ?
Cl2 C39 1.764(4) . ?
Cl3 C39 1.746(5) . ?
C1 C2 1.538(6) . ?
C1 C6 1.507(7) . ?
C2 C3 1.516(6) . ?
C2 C4 1.518(7) . ?
C3 C4 1.506(7) . ?
C3 C7 1.519(7) . ?
C4 C5 1.518(8) . ?
C5 C6 1.562(8) . ?
C6 C7 1.517(7) . ?
C8 C9 1.543(5) . ?
C8 O1 1.218(5) . ?
C9 C10 1.488(6) . ?
C10 C11 1.511(5) . ?
C10 P1 1.839(4) . ?
C11 C12 1.392(6) . ?
C11 C16 1.374(6) . ?
C12 C13 1.398(7) . ?
C13 C14 1.348(7) . ?
C14 C15 1.355(8) . ?
C15 C16 1.386(7) . ?
C17 C18 1.402(5) . ?
C17 C22 1.390(6) . ?
C17 P1 1.820(4) . ?
C18 C19 1.375(6) . ?
C19 C20 1.401(7) . ?
C20 C21 1.385(7) . ?
C21 C22 1.379(7) . ?
C23 C24 1.379(6) . ?
C23 C28 1.393(5) . ?
C23 P1 1.832(4) . ?
C24 C25 1.389(7) . ?
C25 C26 1.390(7) . ?
C26 C27 1.361(8) . ?
C27 C28 1.387(6) . ?
C29 C30 1.390(6) . ?
C29 N1 1.335(5) . ?
C30 C31 1.383(7) . ?
C31 C32 1.369(7) . ?
C32 C33 1.395(5) . ?
C33 C34 1.478(6) . ?
C33 N1 1.353(5) . ?
C34 C35 1.397(6) . ?
C34 N2 1.348(5) . ?
C35 C36 1.374(6) . ?
C36 C37 1.375(6) . ?
C37 C38 1.381(6) . ?
C38 N2 1.339(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Rh1 Cl1 172.39(13) . . ?
C1 Rh1 N1 90.41(14) . . ?
C1 Rh1 N2 84.96(16) . . ?
C1 Rh1 P1 90.49(12) . . ?
C8 Rh1 Cl1 89.40(13) . . ?
C8 Rh1 C1 97.41(18) . . ?
C8 Rh1 N1 98.45(15) . . ?
C8 Rh1 N2 174.01(14) . . ?
C8 Rh1 P1 81.68(12) . . ?
N1 Rh1 Cl1 85.22(9) . . ?
N1 Rh1 N2 75.99(12) . . ?
N1 Rh1 P1 179.07(9) . . ?
N2 Rh1 Cl1 87.94(9) . . ?
N2 Rh1 P1 103.85(8) . . ?
P1 Rh1 Cl1 93.86(4) . . ?
C2 C1 Rh1 116.6(3) . . ?
C6 C1 Rh1 122.2(4) . . ?
C6 C1 C2 97.2(4) . . ?
C3 C2 C1 107.4(4) . . ?
C3 C2 C4 59.5(3) . . ?
C4 C2 C1 104.4(4) . . ?
C2 C3 C7 105.6(4) . . ?
C4 C3 C2 60.3(3) . . ?
C4 C3 C7 106.0(5) . . ?
C3 C4 C2 60.2(3) . . ?
C3 C4 C5 107.2(5) . . ?
C5 C4 C2 108.1(4) . . ?
C4 C5 C6 95.7(4) . . ?
C1 C6 C5 101.4(4) . . ?
C1 C6 C7 104.1(4) . . ?
C7 C6 C5 101.0(4) . . ?
C6 C7 C3 97.9(4) . . ?
C9 C8 Rh1 119.5(3) . . ?
O1 C8 Rh1 125.2(3) . . ?
O1 C8 C9 115.2(4) . . ?
C10 C9 C8 114.5(3) . . ?
C9 C10 C11 118.7(4) . . ?
C9 C10 P1 107.8(3) . . ?
C11 C10 P1 117.8(3) . . ?
C12 C11 C10 116.3(4) . . ?
C16 C11 C10 127.1(4) . . ?
C16 C11 C12 116.6(4) . . ?
C11 C12 C13 121.3(4) . . ?
C14 C13 C12 119.8(5) . . ?
C13 C14 C15 120.3(4) . . ?
C14 C15 C16 120.3(5) . . ?
C11 C16 C15 121.6(5) . . ?
C18 C17 P1 118.8(3) . . ?
C22 C17 C18 118.2(4) . . ?
C22 C17 P1 122.3(3) . . ?
C19 C18 C17 121.0(4) . . ?
C18 C19 C20 120.1(4) . . ?
C21 C20 C19 119.1(4) . . ?
C22 C21 C20 120.6(4) . . ?
C21 C22 C17 121.0(4) . . ?
C24 C23 C28 119.4(4) . . ?
C24 C23 P1 119.9(3) . . ?
C28 C23 P1 120.3(4) . . ?
C23 C24 C25 120.3(4) . . ?
C24 C25 C26 119.8(5) . . ?
C27 C26 C25 120.0(5) . . ?
C26 C27 C28 120.7(4) . . ?
C27 C28 C23 119.8(5) . . ?
N1 C29 C30 121.9(5) . . ?
C31 C30 C29 119.3(5) . . ?
C32 C31 C30 118.8(4) . . ?
C31 C32 C33 119.7(4) . . ?
C32 C33 C34 122.1(4) . . ?
N1 C33 C32 121.1(4) . . ?
N1 C33 C34 116.7(3) . . ?
C35 C34 C33 123.0(3) . . ?
N2 C34 C33 115.7(3) . . ?
N2 C34 C35 121.3(4) . . ?
C36 C35 C34 119.3(4) . . ?
C35 C36 C37 119.5(4) . . ?
C36 C37 C38 118.5(4) . . ?
N2 C38 C37 123.0(4) . . ?
Cl3 C39 Cl2 113.4(3) . . ?
C29 N1 Rh1 124.8(3) . . ?
C29 N1 C33 119.1(3) . . ?
C33 N1 Rh1 116.2(2) . . ?
C34 N2 Rh1 115.4(3) . . ?
C38 N2 Rh1 126.2(2) . . ?
C38 N2 C34 118.4(3) . . ?
C10 P1 Rh1 100.37(14) . . ?
C17 P1 Rh1 115.83(12) . . ?
C17 P1 C10 114.0(2) . . ?
C17 P1 C23 103.39(19) . . ?
C23 P1 Rh1 122.87(14) . . ?
C23 P1 C10 99.5(2) . . ?


# start Validation Reply Form
_vrf_CHEMW03_Compound10a         
;
PROBLEM: The ratio of given/expected molecular weight as
            calculated from the _atom_site* data lies outside
            the range 0.90 <> 1.10
RESPONSE: The crystal structure contains a percentage of voids occupied
by disordered solvent molecules. We have used SQUEEZE routine to 
eliminate one diethyl ether molecule.
;
_olex2_submission_special_instructions 'No special instructions were received'
