# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2026

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_wf7
_database_code_depnum_ccdc_archive 'CCDC 2466152'
_audit_update_record             
;
2025-11-24 deposited with the CCDC.	2025-12-05 downloaded from the CCDC.
;
_audit_creation_date             2023-04-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H46 N2 O6 P2 Rh, Cl, 3(C H4 O)'
_chemical_formula_sum            'C63 H58 Cl N2 O9 P2 Rh'
_chemical_formula_weight         1187.41
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_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                   11.7749(4)
_cell_length_b                   13.8665(4)
_cell_length_c                   18.1394(7)
_cell_angle_alpha                96.8680(10)
_cell_angle_beta                 99.566(2)
_cell_angle_gamma                107.8630(10)
_cell_volume                     2733.48(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9886
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.308
_cell_measurement_theta_min      2.393
_shelx_estimated_absorpt_T_max   0.827
_shelx_estimated_absorpt_T_min   0.781
_exptl_absorpt_coefficient_mu    0.481
_exptl_absorpt_correction_T_max  0.0276
_exptl_absorpt_correction_T_min  0.0112
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0772 before and 0.0676 after correction.
The Ratio of minimum to maximum transmission is 0.4058.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1228
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.41
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0706
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            97217
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.440
_diffrn_reflns_theta_min         2.113
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9158
_reflns_number_total             11211
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.379
_refine_diff_density_min         -1.029
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     711
_refine_ls_number_reflns         11211
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0405
_refine_ls_restrained_S_all      1.018
_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)+(0.0706P)²+1.2813P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1055
_refine_ls_wR_factor_ref         0.1176
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C6(H6), C36(H36), C11(H11), C37(H37), C32(H32), C58(H58), C23(H23),
 C24(H24), C10(H10), C26(H26), C46(H46), C35(H35), C44(H44), C34(H34), C33(H33),
  C38(H38), C21(H21), C8(H8), C50(H50), C49(H49), C5(H5), C18(H18), C30(H30),
 C27(H27), C57(H57), C20(H20), C2(H2), C9(H9), C45(H45), C28(H28), C22(H22),
 C14(H14), C17(H17), C56(H56), C29(H29), C16(H16), C4(H4), C15(H15), C3(H3)
2.b Idealised Me refined as rotating group:
 C48(H48A,H48B,H48C), C63(H63A,H63B,H63C), C62(H62A,H62B,H62C), C60(H60A,H60B,
 H60C), C61(H61A,H61B,H61C)
2.c Idealised tetrahedral OH refined as rotating group:
 O9(H9A), O8(H8A), O7(H7)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.67800(2) 0.26420(2) 0.17648(2) 0.02537(8) Uani 1 1 d . . . . .
P1 P 0.81246(6) 0.35124(5) 0.10142(4) 0.02695(15) Uani 1 1 d . . . . .
Cl1 Cl 1.12223(9) 0.67757(7) 0.42403(6) 0.0551(2) Uani 1 1 d . . . . .
O5 O 0.64246(18) 0.12811(14) 0.10725(11) 0.0314(4) Uani 1 1 d . . . . .
O1 O 0.78337(18) 0.39856(14) 0.36238(11) 0.0301(4) Uani 1 1 d . . . . .
O2 O 0.54135(18) 0.29453(14) 0.11056(11) 0.0304(4) Uani 1 1 d . . . . .
O3 O 0.6500(2) 0.68126(15) 0.32996(12) 0.0369(5) Uani 1 1 d . . . . .
O4 O 0.95916(18) 0.37029(14) 0.30125(11) 0.0317(4) Uani 1 1 d . . . . .
O6 O 1.0485(2) 0.06306(17) 0.31582(13) 0.0436(5) Uani 1 1 d . . . . .
N1 N 0.6834(2) 0.39991(17) 0.24097(13) 0.0267(5) Uani 1 1 d . . . . .
N2 N 0.8187(2) 0.21904(17) 0.22748(13) 0.0278(5) Uani 1 1 d . . . . .
O9 O 1.3349(2) 0.6063(2) 0.38984(14) 0.0501(6) Uani 1 1 d . . . . .
H9A H 1.284905 0.626540 0.409927 0.075 Uiso 1 1 calc GR . . . .
O8 O 1.0420(3) 0.1965(2) 0.53447(18) 0.0617(7) Uani 1 1 d . . . . .
H8A H 1.008058 0.241055 0.541028 0.093 Uiso 1 1 calc GR . . . .
C12 C 0.6360(3) 0.2499(2) -0.03229(17) 0.0336(6) Uani 1 1 d . . . . .
H12 H 0.580211 0.228739 -0.000339 0.040 Uiso 1 1 calc R . . . .
C7 C 0.7549(3) 0.3132(2) -0.00126(15) 0.0287(6) Uani 1 1 d . . . . .
C31 C 0.3951(3) 0.0831(2) 0.19289(16) 0.0306(6) Uani 1 1 d . . . . .
C6 C 0.9112(3) 0.5423(2) 0.19698(17) 0.0324(6) Uani 1 1 d . . . . .
H6 H 0.933545 0.504723 0.234064 0.039 Uiso 1 1 calc R . . . .
O7 O 0.2709(3) -0.1223(3) 0.3669(2) 0.0910(11) Uani 1 1 d . . . . .
H7 H 0.221720 -0.173003 0.378906 0.137 Uiso 1 1 calc GR . . . .
C36 C 0.3628(3) 0.0698(2) 0.11432(17) 0.0396(7) Uani 1 1 d . . . . .
H36 H 0.418822 0.105626 0.086681 0.048 Uiso 1 1 calc R . . . .
C41 C 0.6170(2) 0.4502(2) 0.19952(16) 0.0276(5) Uani 1 1 d . . . . .
C11 C 0.5989(3) 0.2174(2) -0.11061(17) 0.0376(7) Uani 1 1 d . . . . .
H11 H 0.517268 0.173961 -0.132107 0.045 Uiso 1 1 calc R . . . .
C1 C 0.8529(2) 0.4910(2) 0.12295(16) 0.0293(6) Uani 1 1 d . . . . .
C40 C 0.7285(2) 0.4439(2) 0.31254(15) 0.0264(5) Uani 1 1 d . . . . .
C37 C 0.8194(3) 0.4659(2) 0.43204(16) 0.0340(6) Uani 1 1 d . . . . .
H37 H 0.861585 0.453660 0.477429 0.041 Uiso 1 1 calc R . . . .
C32 C 0.3122(3) 0.0296(2) 0.23254(18) 0.0379(7) Uani 1 1 d . . . . .
H32 H 0.333837 0.038817 0.286378 0.045 Uiso 1 1 calc R . . . .
C25 C 0.6092(3) 0.0937(2) 0.30269(16) 0.0295(6) Uani 1 1 d . . . . .
C58 C 0.6814(3) -0.0317(2) 0.10490(18) 0.0357(6) Uani 1 1 d . . . . .
H58 H 0.616824 -0.065166 0.061844 0.043 Uiso 1 1 calc R . . . .
C59 C 0.7036(3) 0.0703(2) 0.13615(16) 0.0308(6) Uani 1 1 d . . . . .
C51 C 1.0075(3) 0.2248(2) 0.31186(17) 0.0320(6) Uani 1 1 d . . . . .
C42 C 0.6110(2) 0.5468(2) 0.22793(16) 0.0283(6) Uani 1 1 d . . . . .
C23 C 0.4970(3) 0.3428(2) 0.43654(18) 0.0385(7) Uani 1 1 d . . . . .
H23 H 0.522058 0.354596 0.490334 0.046 Uiso 1 1 calc R . . . .
C24 C 0.5300(3) 0.2712(2) 0.39220(16) 0.0333(6) Uani 1 1 d . . . . .
H24 H 0.576518 0.233760 0.415699 0.040 Uiso 1 1 calc R . . . .
C52 C 0.9218(3) 0.2675(2) 0.27704(16) 0.0286(6) Uani 1 1 d . . . . .
C43 C 0.6655(3) 0.5917(2) 0.30518(17) 0.0314(6) Uani 1 1 d . . . . .
C10 C 0.6793(3) 0.2477(2) -0.15752(17) 0.0377(7) Uani 1 1 d . . . . .
H10 H 0.653253 0.224486 -0.210927 0.045 Uiso 1 1 calc R . . . .
C26 C 0.7097(3) 0.1401(2) 0.36273(16) 0.0309(6) Uani 1 1 d . . . . .
H26 H 0.739981 0.212938 0.377588 0.037 Uiso 1 1 calc R . . . .
C46 C 0.4778(3) 0.4364(2) 0.08225(17) 0.0329(6) Uani 1 1 d . . . . .
H46 H 0.430936 0.399756 0.033535 0.039 Uiso 1 1 calc R . . . .
C19 C 0.4946(2) 0.2545(2) 0.31320(16) 0.0287(6) Uani 1 1 d . . . . .
C35 C 0.2472(3) 0.0032(3) 0.0763(2) 0.0474(8) Uani 1 1 d . . . . .
H35 H 0.224179 -0.005639 0.022535 0.057 Uiso 1 1 calc R . . . .
C53 C 0.8016(3) 0.1173(2) 0.20043(16) 0.0308(6) Uani 1 1 d . . . . .
C48 C 0.6536(3) 0.7077(2) 0.40977(18) 0.0397(7) Uani 1 1 d . . . . .
H48A H 0.610762 0.757303 0.417258 0.060 Uiso 1 1 calc GR . . . .
H48B H 0.738800 0.738286 0.437623 0.060 Uiso 1 1 calc GR . . . .
H48C H 0.613754 0.645389 0.428725 0.060 Uiso 1 1 calc GR . . . .
C44 C 0.5418(3) 0.5911(2) 0.17868(17) 0.0347(6) Uani 1 1 d . . . . .
H44 H 0.539364 0.658047 0.194920 0.042 Uiso 1 1 calc R . . . .
C34 C 0.1662(3) -0.0498(3) 0.1161(2) 0.0438(7) Uani 1 1 d . . . . .
H34 H 0.087841 -0.095305 0.089750 0.053 Uiso 1 1 calc R . . . .
C33 C 0.1984(3) -0.0370(3) 0.19378(19) 0.0427(7) Uani 1 1 d . . . . .
H33 H 0.142519 -0.074012 0.221030 0.051 Uiso 1 1 calc R . . . .
C38 C 0.7876(3) 0.5496(2) 0.42716(17) 0.0345(6) Uani 1 1 d . . . . .
H38 H 0.803141 0.605731 0.467293 0.041 Uiso 1 1 calc R . . . .
C39 C 0.7247(3) 0.5390(2) 0.34924(16) 0.0303(6) Uani 1 1 d . . . . .
C21 C 0.3903(3) 0.3784(2) 0.32498(18) 0.0371(7) Uani 1 1 d . . . . .
H21 H 0.341149 0.414186 0.301847 0.044 Uiso 1 1 calc R . . . .
C8 C 0.8356(3) 0.3445(2) -0.04904(17) 0.0361(6) Uani 1 1 d . . . . .
H8 H 0.917094 0.388513 -0.027934 0.043 Uiso 1 1 calc R . . . .
C50 C 1.1013(3) 0.3123(2) 0.36250(17) 0.0358(6) Uani 1 1 d . . . . .
H50 H 1.171891 0.310756 0.395711 0.043 Uiso 1 1 calc R . . . .
C49 C 1.0694(3) 0.3952(2) 0.35351(18) 0.0367(7) Uani 1 1 d . . . . .
H49 H 1.116245 0.463064 0.379610 0.044 Uiso 1 1 calc R . . . .
C13 C 0.9568(3) 0.3249(2) 0.10992(16) 0.0298(6) Uani 1 1 d . . . . .
C5 C 0.9371(3) 0.6481(2) 0.21701(19) 0.0389(7) Uani 1 1 d . . . . .
H5 H 0.976960 0.682903 0.267418 0.047 Uiso 1 1 calc R . . . .
C18 C 0.9492(3) 0.2240(2) 0.08346(17) 0.0356(6) Uani 1 1 d . . . . .
H18 H 0.871302 0.172880 0.063815 0.043 Uiso 1 1 calc R . . . .
C30 C 0.5686(3) -0.0130(2) 0.27918(18) 0.0356(6) Uani 1 1 d . . . . .
H30 H 0.501483 -0.045079 0.237322 0.043 Uiso 1 1 calc R . . . .
C27 C 0.7661(3) 0.0802(2) 0.40107(19) 0.0391(7) Uani 1 1 d . . . . .
H27 H 0.833443 0.111763 0.442820 0.047 Uiso 1 1 calc R . . . .
C57 C 0.7547(3) -0.0855(2) 0.1371(2) 0.0439(8) Uani 1 1 d . . . . .
H57 H 0.736927 -0.155930 0.116021 0.053 Uiso 1 1 calc R . . . .
C20 C 0.4234(3) 0.3080(2) 0.28020(17) 0.0326(6) Uani 1 1 d . . . . .
H20 H 0.397283 0.296180 0.226475 0.039 Uiso 1 1 calc R . . . .
C55 C 0.9828(3) 0.1198(2) 0.28946(17) 0.0339(6) Uani 1 1 d . . . . .
C47 C 0.5447(3) 0.3917(2) 0.12784(16) 0.0284(6) Uani 1 1 d . . . . .
C2 C 0.8201(3) 0.5465(2) 0.06861(19) 0.0367(6) Uani 1 1 d . . . . .
H2 H 0.780380 0.512324 0.018041 0.044 Uiso 1 1 calc R . . . .
C9 C 0.7976(3) 0.3117(2) -0.12678(18) 0.0387(7) Uani 1 1 d . . . . .
H9 H 0.852755 0.333244 -0.159030 0.046 Uiso 1 1 calc R . . . .
C45 C 0.4791(3) 0.5369(2) 0.10810(17) 0.0355(6) Uani 1 1 d . . . . .
H45 H 0.435018 0.567846 0.075338 0.043 Uiso 1 1 calc R . . . .
C28 C 0.7228(3) -0.0262(3) 0.3777(2) 0.0454(8) Uani 1 1 d . . . . .
H28 H 0.760490 -0.067501 0.404045 0.054 Uiso 1 1 calc R . . . .
C22 C 0.4282(3) 0.3969(2) 0.40311(19) 0.0386(7) Uani 1 1 d . . . . .
H22 H 0.407137 0.446572 0.433666 0.046 Uiso 1 1 calc R . . . .
C14 C 1.0714(3) 0.3989(2) 0.13836(17) 0.0351(6) Uani 1 1 d . . . . .
H14 H 1.078177 0.467768 0.157382 0.042 Uiso 1 1 calc R . . . .
C17 C 1.0534(3) 0.1975(3) 0.08546(19) 0.0411(7) Uani 1 1 d . . . . .
H17 H 1.046959 0.128173 0.068286 0.049 Uiso 1 1 calc R . . . .
C56 C 0.8504(3) -0.0401(2) 0.1977(2) 0.0417(7) Uani 1 1 d . . . . .
H56 H 0.897973 -0.078871 0.218099 0.050 Uiso 1 1 calc R . . . .
C29 C 0.6261(3) -0.0722(2) 0.3170(2) 0.0442(8) Uani 1 1 d . . . . .
H29 H 0.598604 -0.144825 0.300767 0.053 Uiso 1 1 calc R . . . .
C54 C 0.8789(3) 0.0651(2) 0.23015(17) 0.0333(6) Uani 1 1 d . . . . .
C16 C 1.1672(3) 0.2720(3) 0.11250(19) 0.0452(8) Uani 1 1 d . . . . .
H16 H 1.239045 0.254309 0.112864 0.054 Uiso 1 1 calc R . . . .
C4 C 0.9036(3) 0.7020(2) 0.1621(2) 0.0466(8) Uani 1 1 d . . . . .
H4 H 0.920726 0.774231 0.175240 0.056 Uiso 1 1 calc R . . . .
C15 C 1.1759(3) 0.3721(3) 0.13895(18) 0.0426(7) Uani 1 1 d . . . . .
H15 H 1.254041 0.423196 0.157710 0.051 Uiso 1 1 calc R . . . .
C3 C 0.8458(3) 0.6520(2) 0.0889(2) 0.0459(8) Uani 1 1 d . . . . .
H3 H 0.823417 0.689846 0.052067 0.055 Uiso 1 1 calc R . . . .
C63 C 1.3272(4) 0.6268(3) 0.3154(2) 0.0570(10) Uani 1 1 d . . . . .
H63A H 1.244729 0.589257 0.285119 0.086 Uiso 1 1 calc GR . . . .
H63B H 1.386729 0.604524 0.292344 0.086 Uiso 1 1 calc GR . . . .
H63C H 1.344921 0.700913 0.316879 0.086 Uiso 1 1 calc GR . . . .
C62 C 1.0223(5) 0.1322(4) 0.5891(3) 0.0820(15) Uani 1 1 d . . . . .
H62A H 1.028672 0.065434 0.569811 0.123 Uiso 1 1 calc GR . . . .
H62B H 0.940644 0.122067 0.599330 0.123 Uiso 1 1 calc GR . . . .
H62C H 1.083882 0.164593 0.636266 0.123 Uiso 1 1 calc GR . . . .
C60 C 1.1574(3) 0.1116(3) 0.3746(2) 0.0486(8) Uani 1 1 d . . . . .
H60A H 1.215665 0.165254 0.356075 0.073 Uiso 1 1 calc GR . . . .
H60B H 1.194245 0.059932 0.388151 0.073 Uiso 1 1 calc GR . . . .
H60C H 1.136203 0.142679 0.419495 0.073 Uiso 1 1 calc GR . . . .
C61 C 0.3763(5) -0.0813(4) 0.4248(3) 0.0827(15) Uani 1 1 d . . . . .
H61A H 0.425663 -0.014111 0.416348 0.124 Uiso 1 1 calc GR . . . .
H61B H 0.423976 -0.128104 0.424709 0.124 Uiso 1 1 calc GR . . . .
H61C H 0.353138 -0.072797 0.474041 0.124 Uiso 1 1 calc GR . . . .
P2 P 0.54208(6) 0.17173(5) 0.24772(4) 0.02705(15) 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 P1 2.3988(7) . ?
Rh1 O5 2.0217(19) . ?
Rh1 O2 2.0228(19) . ?
Rh1 N1 2.071(2) . ?
Rh1 N2 2.063(2) . ?
Rh1 P2 2.3875(7) . ?
P1 C7 1.826(3) . ?
P1 C1 1.824(3) . ?
P1 C13 1.832(3) . ?
O5 C59 1.328(3) . ?
O1 C40 1.350(3) . ?
O1 C37 1.395(3) . ?
O2 C47 1.333(3) . ?
O3 C43 1.345(3) . ?
O3 C48 1.441(4) . ?
O4 C52 1.348(3) . ?
O4 C49 1.393(4) . ?
O6 C55 1.337(3) . ?
O6 C60 1.442(4) . ?
N1 C41 1.389(3) . ?
N1 C40 1.312(4) . ?
N2 C52 1.314(4) . ?
N2 C53 1.378(3) . ?
O9 H9A 0.8400 . ?
O9 C63 1.407(4) . ?
O8 H8A 0.8400 . ?
O8 C62 1.412(5) . ?
C12 H12 0.9500 . ?
C12 C7 1.383(4) . ?
C12 C11 1.390(4) . ?
C7 C8 1.398(4) . ?
C31 C36 1.387(4) . ?
C31 C32 1.392(4) . ?
C31 P2 1.824(3) . ?
C6 H6 0.9500 . ?
C6 C1 1.395(4) . ?
C6 C5 1.392(4) . ?
O7 H7 0.8400 . ?
O7 C61 1.400(6) . ?
C36 H36 0.9500 . ?
C36 C35 1.394(4) . ?
C41 C42 1.403(4) . ?
C41 C47 1.425(4) . ?
C11 H11 0.9500 . ?
C11 C10 1.381(4) . ?
C1 C2 1.397(4) . ?
C40 C39 1.421(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.332(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.384(4) . ?
C25 C26 1.392(4) . ?
C25 C30 1.395(4) . ?
C25 P2 1.820(3) . ?
C58 H58 0.9500 . ?
C58 C59 1.388(4) . ?
C58 C57 1.405(5) . ?
C59 C53 1.423(4) . ?
C51 C52 1.418(4) . ?
C51 C50 1.452(4) . ?
C51 C55 1.389(4) . ?
C42 C43 1.418(4) . ?
C42 C44 1.427(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.390(4) . ?
C23 C22 1.380(4) . ?
C24 H24 0.9500 . ?
C24 C19 1.394(4) . ?
C43 C39 1.387(4) . ?
C10 H10 0.9500 . ?
C10 C9 1.379(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.391(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.376(4) . ?
C46 C45 1.410(4) . ?
C19 C20 1.390(4) . ?
C19 P2 1.825(3) . ?
C35 H35 0.9500 . ?
C35 C34 1.378(5) . ?
C53 C54 1.406(4) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C44 H44 0.9500 . ?
C44 C45 1.365(4) . ?
C34 H34 0.9500 . ?
C34 C33 1.371(5) . ?
C33 H33 0.9500 . ?
C38 H38 0.9500 . ?
C38 C39 1.450(4) . ?
C21 H21 0.9500 . ?
C21 C20 1.383(4) . ?
C21 C22 1.381(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.381(4) . ?
C50 H50 0.9500 . ?
C50 C49 1.333(4) . ?
C49 H49 0.9500 . ?
C13 C18 1.393(4) . ?
C13 C14 1.390(4) . ?
C5 H5 0.9500 . ?
C5 C4 1.392(5) . ?
C18 H18 0.9500 . ?
C18 C17 1.381(4) . ?
C30 H30 0.9500 . ?
C30 C29 1.388(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.391(5) . ?
C57 H57 0.9500 . ?
C57 C56 1.364(5) . ?
C20 H20 0.9500 . ?
C55 C54 1.424(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.388(4) . ?
C9 H9 0.9500 . ?
C45 H45 0.9500 . ?
C28 H28 0.9500 . ?
C28 C29 1.374(5) . ?
C22 H22 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.389(4) . ?
C17 H17 0.9500 . ?
C17 C16 1.383(5) . ?
C56 H56 0.9500 . ?
C56 C54 1.420(4) . ?
C29 H29 0.9500 . ?
C16 H16 0.9500 . ?
C16 C15 1.381(5) . ?
C4 H4 0.9500 . ?
C4 C3 1.377(5) . ?
C15 H15 0.9500 . ?
C3 H3 0.9500 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Rh1 P1 90.58(6) . . ?
O5 Rh1 O2 91.71(8) . . ?
O5 Rh1 N1 170.32(8) . . ?
O5 Rh1 N2 79.92(8) . . ?
O5 Rh1 P2 87.26(6) . . ?
O2 Rh1 P1 87.98(6) . . ?
O2 Rh1 N1 79.74(8) . . ?
O2 Rh1 N2 170.56(8) . . ?
O2 Rh1 P2 91.86(6) . . ?
N1 Rh1 P1 93.62(6) . . ?
N1 Rh1 P2 88.48(6) . . ?
N2 Rh1 P1 87.75(6) . . ?
N2 Rh1 N1 108.94(9) . . ?
N2 Rh1 P2 92.09(6) . . ?
P2 Rh1 P1 177.83(2) . . ?
C7 P1 Rh1 115.03(9) . . ?
C7 P1 C13 99.89(13) . . ?
C1 P1 Rh1 112.99(9) . . ?
C1 P1 C7 106.50(13) . . ?
C1 P1 C13 106.29(13) . . ?
C13 P1 Rh1 114.91(9) . . ?
C59 O5 Rh1 113.04(17) . . ?
C40 O1 C37 106.0(2) . . ?
C47 O2 Rh1 113.07(16) . . ?
C43 O3 C48 117.9(2) . . ?
C52 O4 C49 106.1(2) . . ?
C55 O6 C60 119.3(2) . . ?
C41 N1 Rh1 111.47(17) . . ?
C40 N1 Rh1 134.01(18) . . ?
C40 N1 C41 114.3(2) . . ?
C52 N2 Rh1 133.69(18) . . ?
C52 N2 C53 114.3(2) . . ?
C53 N2 Rh1 111.89(18) . . ?
C63 O9 H9A 109.5 . . ?
C62 O8 H8A 109.5 . . ?
C7 C12 H12 120.3 . . ?
C7 C12 C11 119.4(3) . . ?
C11 C12 H12 120.3 . . ?
C12 C7 P1 121.6(2) . . ?
C12 C7 C8 119.6(3) . . ?
C8 C7 P1 118.7(2) . . ?
C36 C31 C32 119.6(3) . . ?
C36 C31 P2 122.5(2) . . ?
C32 C31 P2 117.9(2) . . ?
C1 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C5 C6 C1 120.6(3) . . ?
C61 O7 H7 109.5 . . ?
C31 C36 H36 120.3 . . ?
C31 C36 C35 119.4(3) . . ?
C35 C36 H36 120.3 . . ?
N1 C41 C42 123.4(2) . . ?
N1 C41 C47 114.6(2) . . ?
C42 C41 C47 121.6(2) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 C12 120.7(3) . . ?
C10 C11 H11 119.7 . . ?
C6 C1 P1 118.7(2) . . ?
C6 C1 C2 119.5(3) . . ?
C2 C1 P1 121.6(2) . . ?
O1 C40 C39 110.9(2) . . ?
N1 C40 O1 121.5(2) . . ?
N1 C40 C39 127.6(2) . . ?
O1 C37 H37 124.1 . . ?
C38 C37 O1 111.7(3) . . ?
C38 C37 H37 124.1 . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.2(3) . . ?
C33 C32 H32 119.9 . . ?
C26 C25 C30 119.5(3) . . ?
C26 C25 P2 120.6(2) . . ?
C30 C25 P2 119.6(2) . . ?
C59 C58 H58 120.1 . . ?
C59 C58 C57 119.8(3) . . ?
C57 C58 H58 120.1 . . ?
O5 C59 C58 123.7(3) . . ?
O5 C59 C53 118.1(2) . . ?
C58 C59 C53 118.1(3) . . ?
C52 C51 C50 104.2(2) . . ?
C55 C51 C52 116.8(3) . . ?
C55 C51 C50 139.0(3) . . ?
C41 C42 C43 118.8(2) . . ?
C41 C42 C44 117.8(3) . . ?
C43 C42 C44 123.2(3) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C22 C23 C24 120.6(3) . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C19 119.9(3) . . ?
C19 C24 H24 120.0 . . ?
O4 C52 C51 110.9(2) . . ?
N2 C52 O4 121.4(2) . . ?
N2 C52 C51 127.8(3) . . ?
O3 C43 C42 115.8(2) . . ?
O3 C43 C39 125.7(3) . . ?
C39 C43 C42 118.5(2) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 C11 120.0(3) . . ?
C9 C10 H10 120.0 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.3(3) . . ?
C27 C26 H26 119.9 . . ?
C47 C46 H46 120.1 . . ?
C47 C46 C45 119.8(3) . . ?
C45 C46 H46 120.1 . . ?
C24 C19 P2 124.8(2) . . ?
C20 C19 C24 119.0(3) . . ?
C20 C19 P2 116.2(2) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 C36 120.5(3) . . ?
C34 C35 H35 119.8 . . ?
N2 C53 C59 114.6(2) . . ?
N2 C53 C54 123.3(3) . . ?
C54 C53 C59 122.0(3) . . ?
O3 C48 H48A 109.5 . . ?
O3 C48 H48B 109.5 . . ?
O3 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C42 C44 H44 120.2 . . ?
C45 C44 C42 119.7(3) . . ?
C45 C44 H44 120.2 . . ?
C35 C34 H34 119.9 . . ?
C33 C34 C35 120.2(3) . . ?
C33 C34 H34 119.9 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.2(3) . . ?
C34 C33 H33 119.9 . . ?
C37 C38 H38 126.3 . . ?
C37 C38 C39 107.3(3) . . ?
C39 C38 H38 126.3 . . ?
C40 C39 C38 104.0(2) . . ?
C43 C39 C40 116.9(3) . . ?
C43 C39 C38 139.1(3) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C22 C21 C20 120.4(3) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.4(3) . . ?
C9 C8 H8 119.8 . . ?
C51 C50 H50 126.5 . . ?
C49 C50 C51 107.0(3) . . ?
C49 C50 H50 126.5 . . ?
O4 C49 H49 124.1 . . ?
C50 C49 O4 111.9(3) . . ?
C50 C49 H49 124.1 . . ?
C18 C13 P1 116.7(2) . . ?
C14 C13 P1 124.3(2) . . ?
C14 C13 C18 118.9(3) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 C6 119.0(3) . . ?
C4 C5 H5 120.5 . . ?
C13 C18 H18 119.6 . . ?
C17 C18 C13 120.8(3) . . ?
C17 C18 H18 119.6 . . ?
C25 C30 H30 120.0 . . ?
C29 C30 C25 119.9(3) . . ?
C29 C30 H30 120.0 . . ?
C26 C27 H27 120.3 . . ?
C26 C27 C28 119.4(3) . . ?
C28 C27 H27 120.3 . . ?
C58 C57 H57 118.9 . . ?
C56 C57 C58 122.3(3) . . ?
C56 C57 H57 118.9 . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.5(3) . . ?
C21 C20 H20 119.7 . . ?
O6 C55 C51 127.2(3) . . ?
O6 C55 C54 114.9(3) . . ?
C51 C55 C54 117.9(3) . . ?
O2 C47 C41 117.6(2) . . ?
O2 C47 C46 123.8(3) . . ?
C46 C47 C41 118.5(2) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.6(3) . . ?
C3 C2 H2 120.2 . . ?
C10 C9 C8 119.9(3) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C46 C45 H45 118.9 . . ?
C44 C45 C46 122.1(3) . . ?
C44 C45 H45 118.9 . . ?
C27 C28 H28 119.7 . . ?
C29 C28 C27 120.6(3) . . ?
C29 C28 H28 119.7 . . ?
C23 C22 C21 119.6(3) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0(3) . . ?
C15 C14 H14 120.0 . . ?
C18 C17 H17 120.0 . . ?
C18 C17 C16 119.9(3) . . ?
C16 C17 H17 120.0 . . ?
C57 C56 H56 120.0 . . ?
C57 C56 C54 119.9(3) . . ?
C54 C56 H56 120.0 . . ?
C30 C29 H29 119.9 . . ?
C28 C29 C30 120.2(3) . . ?
C28 C29 H29 119.9 . . ?
C53 C54 C55 119.2(3) . . ?
C53 C54 C56 117.7(3) . . ?
C56 C54 C55 123.1(3) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 C17 119.8(3) . . ?
C15 C16 H16 120.1 . . ?
C5 C4 H4 119.6 . . ?
C3 C4 C5 120.7(3) . . ?
C3 C4 H4 119.6 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.6(3) . . ?
C16 C15 H15 119.7 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.5(3) . . ?
C4 C3 H3 119.8 . . ?
O9 C63 H63A 109.5 . . ?
O9 C63 H63B 109.5 . . ?
O9 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
O8 C62 H62A 109.5 . . ?
O8 C62 H62B 109.5 . . ?
O8 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O6 C60 H60A 109.5 . . ?
O6 C60 H60B 109.5 . . ?
O6 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O7 C61 H61A 109.5 . . ?
O7 C61 H61B 109.5 . . ?
O7 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C31 P2 Rh1 116.18(10) . . ?
C31 P2 C19 101.54(13) . . ?
C25 P2 Rh1 111.69(9) . . ?
C25 P2 C31 105.22(13) . . ?
C25 P2 C19 107.72(13) . . ?
C19 P2 Rh1 113.57(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Rh1 P1 C7 C12 8.7(3) . . . . ?
Rh1 P1 C7 C8 -167.7(2) . . . . ?
Rh1 P1 C1 C6 59.1(2) . . . . ?
Rh1 P1 C1 C2 -116.7(2) . . . . ?
Rh1 P1 C13 C18 64.9(2) . . . . ?
Rh1 P1 C13 C14 -117.3(2) . . . . ?
Rh1 O5 C59 C58 170.1(2) . . . . ?
Rh1 O5 C59 C53 -13.3(3) . . . . ?
Rh1 O2 C47 C41 -16.9(3) . . . . ?
Rh1 O2 C47 C46 166.5(2) . . . . ?
Rh1 N1 C41 C42 -176.3(2) . . . . ?
Rh1 N1 C41 C47 9.6(3) . . . . ?
Rh1 N1 C40 O1 -2.1(4) . . . . ?
Rh1 N1 C40 C39 -179.8(2) . . . . ?
Rh1 N2 C52 O4 -5.1(4) . . . . ?
Rh1 N2 C52 C51 175.1(2) . . . . ?
Rh1 N2 C53 C59 9.4(3) . . . . ?
Rh1 N2 C53 C54 -174.6(2) . . . . ?
P1 C7 C8 C9 175.8(2) . . . . ?
P1 C1 C2 C3 175.8(2) . . . . ?
P1 C13 C18 C17 178.1(2) . . . . ?
P1 C13 C14 C15 -176.8(2) . . . . ?
O5 C59 C53 N2 2.5(4) . . . . ?
O5 C59 C53 C54 -173.6(3) . . . . ?
O1 C40 C39 C43 -177.1(2) . . . . ?
O1 C40 C39 C38 2.0(3) . . . . ?
O1 C37 C38 C39 0.4(4) . . . . ?
O3 C43 C39 C40 178.4(3) . . . . ?
O3 C43 C39 C38 -0.3(6) . . . . ?
O6 C55 C54 C53 177.8(3) . . . . ?
O6 C55 C54 C56 -3.8(4) . . . . ?
N1 C41 C42 C43 -6.2(4) . . . . ?
N1 C41 C42 C44 178.4(3) . . . . ?
N1 C41 C47 O2 4.6(4) . . . . ?
N1 C41 C47 C46 -178.6(2) . . . . ?
N1 C40 C39 C43 0.8(4) . . . . ?
N1 C40 C39 C38 180.0(3) . . . . ?
N2 C53 C54 C55 -2.2(4) . . . . ?
N2 C53 C54 C56 179.3(3) . . . . ?
C12 C7 C8 C9 -0.7(4) . . . . ?
C12 C11 C10 C9 -0.7(5) . . . . ?
C7 P1 C1 C6 -173.6(2) . . . . ?
C7 P1 C1 C2 10.5(3) . . . . ?
C7 P1 C13 C18 -58.8(2) . . . . ?
C7 P1 C13 C14 119.1(3) . . . . ?
C7 C12 C11 C10 0.0(5) . . . . ?
C7 C8 C9 C10 0.0(5) . . . . ?
C31 C36 C35 C34 -0.7(5) . . . . ?
C31 C32 C33 C34 -0.7(5) . . . . ?
C6 C1 C2 C3 0.0(4) . . . . ?
C6 C5 C4 C3 -0.1(5) . . . . ?
C36 C31 C32 C33 0.4(5) . . . . ?
C36 C31 P2 Rh1 -0.3(3) . . . . ?
C36 C31 P2 C25 -124.4(3) . . . . ?
C36 C31 P2 C19 123.5(3) . . . . ?
C36 C35 C34 C33 0.4(6) . . . . ?
C41 N1 C40 O1 172.4(2) . . . . ?
C41 N1 C40 C39 -5.3(4) . . . . ?
C41 C42 C43 O3 -176.1(2) . . . . ?
C41 C42 C43 C39 1.2(4) . . . . ?
C41 C42 C44 C45 3.5(4) . . . . ?
C11 C12 C7 P1 -175.7(2) . . . . ?
C11 C12 C7 C8 0.7(4) . . . . ?
C11 C10 C9 C8 0.7(5) . . . . ?
C1 P1 C7 C12 -117.3(2) . . . . ?
C1 P1 C7 C8 66.3(2) . . . . ?
C1 P1 C13 C18 -169.4(2) . . . . ?
C1 P1 C13 C14 8.5(3) . . . . ?
C1 C6 C5 C4 0.2(5) . . . . ?
C1 C2 C3 C4 0.1(5) . . . . ?
C40 O1 C37 C38 0.9(3) . . . . ?
C40 N1 C41 C42 8.0(4) . . . . ?
C40 N1 C41 C47 -166.1(2) . . . . ?
C37 O1 C40 N1 -179.9(2) . . . . ?
C37 O1 C40 C39 -1.8(3) . . . . ?
C37 C38 C39 C40 -1.4(3) . . . . ?
C37 C38 C39 C43 177.4(3) . . . . ?
C32 C31 C36 C35 0.3(5) . . . . ?
C32 C31 P2 Rh1 -178.5(2) . . . . ?
C32 C31 P2 C25 57.4(3) . . . . ?
C32 C31 P2 C19 -54.8(3) . . . . ?
C25 C26 C27 C28 1.5(5) . . . . ?
C25 C30 C29 C28 0.3(5) . . . . ?
C58 C59 C53 N2 179.2(2) . . . . ?
C58 C59 C53 C54 3.2(4) . . . . ?
C58 C57 C56 C54 -0.1(5) . . . . ?
C59 C58 C57 C56 -1.8(5) . . . . ?
C59 C53 C54 C55 173.5(3) . . . . ?
C59 C53 C54 C56 -5.0(4) . . . . ?
C51 C50 C49 O4 1.1(4) . . . . ?
C51 C55 C54 C53 -4.2(4) . . . . ?
C51 C55 C54 C56 174.2(3) . . . . ?
C42 C41 C47 O2 -169.6(2) . . . . ?
C42 C41 C47 C46 7.1(4) . . . . ?
C42 C43 C39 C40 1.4(4) . . . . ?
C42 C43 C39 C38 -177.3(3) . . . . ?
C42 C44 C45 C46 1.5(5) . . . . ?
C23 C24 C19 C20 -1.9(4) . . . . ?
C23 C24 C19 P2 174.4(2) . . . . ?
C24 C23 C22 C21 1.1(5) . . . . ?
C24 C19 C20 C21 1.3(4) . . . . ?
C24 C19 P2 Rh1 -110.6(2) . . . . ?
C24 C19 P2 C31 123.9(3) . . . . ?
C24 C19 P2 C25 13.6(3) . . . . ?
C52 O4 C49 C50 -0.1(3) . . . . ?
C52 N2 C53 C59 -167.9(2) . . . . ?
C52 N2 C53 C54 8.2(4) . . . . ?
C52 C51 C50 C49 -1.6(3) . . . . ?
C52 C51 C55 O6 -178.2(3) . . . . ?
C52 C51 C55 C54 4.2(4) . . . . ?
C43 C42 C44 C45 -171.6(3) . . . . ?
C26 C25 C30 C29 1.8(4) . . . . ?
C26 C25 P2 Rh1 66.7(2) . . . . ?
C26 C25 P2 C31 -166.4(2) . . . . ?
C26 C25 P2 C19 -58.7(3) . . . . ?
C26 C27 C28 C29 0.6(5) . . . . ?
C35 C34 C33 C32 0.4(5) . . . . ?
C53 N2 C52 O4 171.3(2) . . . . ?
C53 N2 C52 C51 -8.5(4) . . . . ?
C48 O3 C43 C42 153.5(3) . . . . ?
C48 O3 C43 C39 -23.6(4) . . . . ?
C44 C42 C43 O3 -1.0(4) . . . . ?
C44 C42 C43 C39 176.3(3) . . . . ?
C50 C51 C52 O4 1.6(3) . . . . ?
C50 C51 C52 N2 -178.5(3) . . . . ?
C50 C51 C55 O6 3.4(6) . . . . ?
C50 C51 C55 C54 -174.3(3) . . . . ?
C49 O4 C52 N2 179.1(3) . . . . ?
C49 O4 C52 C51 -1.0(3) . . . . ?
C13 P1 C7 C12 132.3(2) . . . . ?
C13 P1 C7 C8 -44.1(2) . . . . ?
C13 P1 C1 C6 -67.8(2) . . . . ?
C13 P1 C1 C2 116.3(2) . . . . ?
C13 C18 C17 C16 -1.4(5) . . . . ?
C13 C14 C15 C16 -1.0(5) . . . . ?
C5 C6 C1 P1 -176.1(2) . . . . ?
C5 C6 C1 C2 -0.1(4) . . . . ?
C5 C4 C3 C2 -0.1(5) . . . . ?
C18 C13 C14 C15 1.0(4) . . . . ?
C18 C17 C16 C15 1.4(5) . . . . ?
C30 C25 C26 C27 -2.7(4) . . . . ?
C30 C25 P2 Rh1 -106.0(2) . . . . ?
C30 C25 P2 C31 20.9(3) . . . . ?
C30 C25 P2 C19 128.6(2) . . . . ?
C27 C28 C29 C30 -1.5(5) . . . . ?
C57 C58 C59 O5 176.8(3) . . . . ?
C57 C58 C59 C53 0.3(4) . . . . ?
C57 C56 C54 C53 3.4(5) . . . . ?
C57 C56 C54 C55 -175.0(3) . . . . ?
C20 C19 P2 Rh1 65.8(2) . . . . ?
C20 C19 P2 C31 -59.7(2) . . . . ?
C20 C19 P2 C25 -170.0(2) . . . . ?
C20 C21 C22 C23 -1.6(5) . . . . ?
C55 C51 C52 O4 -177.3(2) . . . . ?
C55 C51 C52 N2 2.5(4) . . . . ?
C55 C51 C50 C49 177.0(4) . . . . ?
C47 C41 C42 C43 167.5(3) . . . . ?
C47 C41 C42 C44 -7.8(4) . . . . ?
C47 C46 C45 C44 -2.3(5) . . . . ?
C45 C46 C47 O2 174.6(3) . . . . ?
C45 C46 C47 C41 -1.9(4) . . . . ?
C22 C23 C24 C19 0.7(5) . . . . ?
C22 C21 C20 C19 0.4(5) . . . . ?
C14 C13 C18 C17 0.1(4) . . . . ?
C17 C16 C15 C14 -0.3(5) . . . . ?
C60 O6 C55 C51 0.7(5) . . . . ?
C60 O6 C55 C54 178.4(3) . . . . ?
P2 C31 C36 C35 -177.9(3) . . . . ?
P2 C31 C32 C33 178.7(2) . . . . ?
P2 C25 C26 C27 -175.4(2) . . . . ?
P2 C25 C30 C29 174.6(2) . . . . ?
P2 C19 C20 C21 -175.3(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_231105a
_database_code_depnum_ccdc_archive 'CCDC 2466153'
_audit_update_record             
;
2025-11-24 deposited with the CCDC.	2025-12-05 downloaded from the CCDC.
;
_audit_creation_date             2025-11-24
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H31 Cl N2 O2 P Rh'
_chemical_formula_sum            'C44 H31 Cl N2 O2 P Rh'
_chemical_formula_weight         789.04
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   15.946(3)
_cell_length_b                   18.321(3)
_cell_length_c                   24.503(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.963(19)
_cell_angle_gamma                90
_cell_volume                     7157(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    689
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.3490
_cell_measurement_theta_min      2.4820
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.638
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.10884
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.34a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3216
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1765
_diffrn_reflns_av_unetI/netI     0.3033
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12087
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.223
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     18.00  49.00   1.00   12.00    --   30.00  54.00-180.00   31
  2  ω    -71.00 111.00   1.00   12.00    --   30.00  54.00 -60.00  182
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0168900000
_diffrn_orient_matrix_UB_12      -0.0353706000
_diffrn_orient_matrix_UB_13      -0.0041172000
_diffrn_orient_matrix_UB_21      0.0173309000
_diffrn_orient_matrix_UB_22      0.0005582000
_diffrn_orient_matrix_UB_23      0.0269160000
_diffrn_orient_matrix_UB_31      -0.0372534000
_diffrn_orient_matrix_UB_32      -0.0157270000
_diffrn_orient_matrix_UB_33      0.0099740000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2202
_reflns_number_total             6319
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.34a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.34a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.34a (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         2.539
_refine_diff_density_min         -1.647
_refine_diff_density_rms         0.281
_refine_ls_extinction_coef       0.0017(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         6319
_refine_ls_number_restraints     205
_refine_ls_R_factor_all          0.2715
_refine_ls_R_factor_gt           0.1450
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.092
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3346
_refine_ls_wR_factor_ref         0.4498
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 C26, C27
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C23, C22
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C25, C24
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C14, C19
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C39, C38
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C15, C16
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C14, C15
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C29) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C15)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C36) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C28) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
Uanis(C12) \\sim Ueq, Uanis(C27) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C12) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C27) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C3) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C41) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C2)
\\sim Ueq, Uanis(C24) \\sim Ueq: with sigma of 0.001 and sigma for terminal
atoms of 0.002
Uanis(C43) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C32) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C26) \\sim Ueq, Uanis(C27) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C7) \\sim Ueq, Uanis(C8) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C32) \\sim Ueq, Uanis(C33) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C11) \\sim Ueq, Uanis(C10) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C43) \\sim Ueq, Uanis(C44) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C19) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18)
\\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(C16) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C18) \\sim Ueq, Uanis(C19) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C17) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C42) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C21) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C40) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(N2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C31(H31), C30(H30), C29(H29), C28(H28), C27(H27), C11(H11), C15(H15),
 C16(H16), C17(H17), C18(H18), C19(H19), C3(H3), C21(H21), C22(H22), C23(H23),
 C24(H24), C25(H25), C12(H12), C5(H5), C4(H4), C10(H10), C41(H41), C13(H13),
 C43(H43), C34(H34), C33(H33), C38(H38), C42(H42), C44(H44), C35(H35)
4.b Fitted hexagon refined as free rotating group:
 C26(C31,C30,C29,C28,C27), C14(C15,C16,C17,C18,C19), C20(C21,C22,C23,C24,C25)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.51752(8) 0.78874(7) 0.63391(6) 0.0509(6) Uani 1 1 d . . . . .
P1 P 0.4262(3) 0.6935(2) 0.6193(2) 0.0534(12) Uani 1 1 d . . . . .
Cl1 Cl 0.6071(3) 0.8913(2) 0.6509(2) 0.0671(14) Uani 1 1 d . . . . .
O1 O 0.4332(8) 0.8204(7) 0.6897(5) 0.072(4) Uani 1 1 d . . . . .
N2 N 0.4443(7) 0.8640(6) 0.5887(6) 0.044(3) Uani 1 1 d . U . . .
N1 N 0.5986(9) 0.7305(8) 0.6849(7) 0.065(4) Uani 1 1 d . . . . .
C7 C 0.3469(11) 0.9742(8) 0.5457(8) 0.058(4) Uani 1 1 d . U . . .
H7 H 0.3182 1.0149 0.5325 0.070 Uiso 1 1 calc R U . . .
C6 C 0.3326(11) 0.9491(10) 0.5973(9) 0.067(5) Uani 1 1 d . . . . .
C26 C 0.4460(7) 0.6241(6) 0.6724(5) 0.053(4) Uani 1 1 d G U . . .
C31 C 0.4327(8) 0.6396(6) 0.7271(5) 0.095(8) Uani 1 1 d G . . . .
H31 H 0.4109 0.6847 0.7371 0.114 Uiso 1 1 calc R U . . .
C30 C 0.4518(9) 0.5878(8) 0.7669(4) 0.093(7) Uani 1 1 d G U . . .
H30 H 0.4429 0.5982 0.8035 0.112 Uiso 1 1 calc R U . . .
C29 C 0.4844(9) 0.5205(7) 0.7519(6) 0.101(7) Uani 1 1 d G U . . .
H29 H 0.4972 0.4859 0.7785 0.121 Uiso 1 1 calc R U . . .
C28 C 0.4978(9) 0.5050(6) 0.6972(7) 0.143(10) Uani 1 1 d G U . . .
H28 H 0.5196 0.4599 0.6872 0.172 Uiso 1 1 calc R U . . .
C27 C 0.4786(8) 0.5567(7) 0.6575(5) 0.092(6) Uani 1 1 d G U . . .
H27 H 0.4875 0.5463 0.6209 0.111 Uiso 1 1 calc R U . . .
C11 C 0.5250(13) 0.8795(11) 0.4499(10) 0.082(6) Uani 1 1 d . U . . .
H11 H 0.5682 0.8622 0.4284 0.099 Uiso 1 1 calc R U . . .
C1 C 0.3901(11) 0.8963(9) 0.6177(9) 0.062(5) Uani 1 1 d . U . . .
C40 C 0.6062(11) 0.7368(9) 0.7391(9) 0.062(5) Uani 1 1 d . U . . .
C14 C 0.4294(11) 0.6464(8) 0.5526(6) 0.088(6) Uani 1 1 d G U . . .
C15 C 0.4855(9) 0.6598(8) 0.5110(8) 0.129(8) Uani 1 1 d G U . . .
H15 H 0.5274 0.6947 0.5157 0.155 Uiso 1 1 calc R U . . .
C16 C 0.4789(10) 0.6212(10) 0.4623(7) 0.141(9) Uani 1 1 d G U . . .
H16 H 0.5165 0.6302 0.4344 0.169 Uiso 1 1 calc R U . . .
C17 C 0.4163(12) 0.5692(9) 0.4552(6) 0.111(8) Uani 1 1 d G U . . .
H17 H 0.4119 0.5433 0.4226 0.133 Uiso 1 1 calc R U . . .
C18 C 0.3602(10) 0.5558(8) 0.4968(8) 0.151(12) Uani 1 1 d G U . . .
H18 H 0.3182 0.5209 0.4921 0.182 Uiso 1 1 calc R U . . .
C19 C 0.3667(10) 0.5944(9) 0.5455(7) 0.140(10) Uani 1 1 d G U . . .
H19 H 0.3292 0.5854 0.5734 0.168 Uiso 1 1 calc R U . . .
C3 C 0.3224(12) 0.9100(11) 0.7079(10) 0.084(6) Uani 1 1 d . U . . .
H3 H 0.3182 0.8979 0.7446 0.101 Uiso 1 1 calc R U . . .
C20 C 0.3160(6) 0.7185(6) 0.6250(5) 0.077(6) Uani 1 1 d G . . . .
C21 C 0.2827(7) 0.7580(6) 0.5813(4) 0.053(4) Uani 1 1 d G U . . .
H21 H 0.3155 0.7678 0.5512 0.063 Uiso 1 1 calc R U . . .
C22 C 0.2004(7) 0.7828(6) 0.5827(5) 0.084(6) Uani 1 1 d G U . . .
H22 H 0.1781 0.8092 0.5535 0.100 Uiso 1 1 calc R U . . .
C23 C 0.1514(6) 0.7681(8) 0.6278(7) 0.099(8) Uani 1 1 d G U . . .
H23 H 0.0963 0.7847 0.6288 0.119 Uiso 1 1 calc R U . . .
C24 C 0.1847(8) 0.7286(7) 0.6715(5) 0.119(8) Uani 1 1 d G U . . .
H24 H 0.1520 0.7188 0.7017 0.142 Uiso 1 1 calc R U . . .
C25 C 0.2670(9) 0.7038(5) 0.6701(4) 0.069(5) Uani 1 1 d G U . . .
H25 H 0.2893 0.6774 0.6993 0.082 Uiso 1 1 calc R U . . .
C8 C 0.4032(11) 0.9394(9) 0.5139(9) 0.066(5) Uani 1 1 d . U . . .
C12 C 0.4768(14) 0.9292(12) 0.4294(11) 0.098(7) Uani 1 1 d . U . . .
H12 H 0.4843 0.9450 0.3938 0.118 Uiso 1 1 calc R U . . .
C37 C 0.6453(12) 0.6878(11) 0.6579(10) 0.075(5) Uani 1 1 d . U . . .
C2 C 0.3831(10) 0.8765(9) 0.6740(8) 0.060(4) Uani 1 1 d . U . . .
C9 C 0.4547(11) 0.8808(11) 0.5325(8) 0.068(5) Uani 1 1 d . . . . .
C36 C 0.7066(13) 0.6357(11) 0.6852(10) 0.075(5) Uani 1 1 d . U . . .
C39 C 0.6621(11) 0.6916(12) 0.7695(9) 0.075(6) Uani 1 1 d . U . . .
C5 C 0.2725(12) 0.9821(11) 0.6327(11) 0.086(7) Uani 1 1 d . . . . .
H5 H 0.2360 1.0178 0.6193 0.103 Uiso 1 1 calc R U . . .
C4 C 0.2692(16) 0.9621(13) 0.6834(12) 0.101(8) Uani 1 1 d . U . . .
H4 H 0.2289 0.9838 0.7051 0.121 Uiso 1 1 calc R U . . .
C10 C 0.5175(12) 0.8513(11) 0.4991(10) 0.078(6) Uani 1 1 d . U . . .
H10 H 0.5522 0.8136 0.5112 0.094 Uiso 1 1 calc R U . . .
C41 C 0.5607(11) 0.7840(9) 0.7709(9) 0.062(5) Uani 1 1 d . U . . .
H41 H 0.5183 0.8122 0.7552 0.074 Uiso 1 1 calc R U . . .
C13 C 0.4159(14) 0.9582(11) 0.4597(10) 0.087(6) Uani 1 1 d . U . . .
H13 H 0.3803 0.9925 0.4436 0.105 Uiso 1 1 calc R U . . .
C43 C 0.6316(14) 0.7475(12) 0.8522(11) 0.094(7) Uani 1 1 d . U . . .
H43 H 0.6405 0.7527 0.8896 0.112 Uiso 1 1 calc R U . . .
C34 C 0.7400(17) 0.5952(15) 0.5939(14) 0.123(9) Uani 1 1 d . U . . .
H34 H 0.7608 0.5593 0.5709 0.147 Uiso 1 1 calc R U . . .
C33 C 0.6946(14) 0.6497(12) 0.5697(12) 0.107(8) Uani 1 1 d . U . . .
H33 H 0.6979 0.6575 0.5323 0.128 Uiso 1 1 calc R U . . .
C38 C 0.7122(12) 0.6397(13) 0.7371(11) 0.090(7) Uani 1 1 d . U . . .
H38 H 0.7494 0.6088 0.7554 0.108 Uiso 1 1 calc R U . . .
C42 C 0.5779(14) 0.7891(11) 0.8249(11) 0.086(6) Uani 1 1 d . U . . .
H42 H 0.5497 0.8247 0.8445 0.104 Uiso 1 1 calc R U . . .
C44 C 0.6709(13) 0.6994(11) 0.8243(10) 0.079(6) Uani 1 1 d . U . . .
H44 H 0.7076 0.6682 0.8427 0.095 Uiso 1 1 calc R U . . .
O2 O 0.5972(8) 0.7490(7) 0.5771(6) 0.083(4) Uani 1 1 d . . . . .
C35 C 0.7574(14) 0.5879(12) 0.6461(10) 0.091(7) Uani 1 1 d . . . . .
H35 H 0.7983 0.5556 0.6587 0.109 Uiso 1 1 calc R U . . .
C32 C 0.6433(14) 0.6935(12) 0.6013(11) 0.084(6) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 P1 2.297(5) . ?
Rh1 Cl1 2.393(4) . ?
Rh1 O1 2.020(13) . ?
Rh1 N2 2.109(12) . ?
Rh1 N1 2.077(16) . ?
Rh1 O2 2.035(14) . ?
P1 C26 1.844(11) . ?
P1 C14 1.848(13) . ?
P1 C20 1.824(10) . ?
O1 C2 1.354(19) . ?
N2 C1 1.27(2) . ?
N2 C9 1.42(2) . ?
N1 C40 1.34(2) . ?
N1 C37 1.27(2) . ?
C7 H7 0.9300 . ?
C7 C6 1.37(3) . ?
C7 C8 1.36(3) . ?
C6 C1 1.42(2) . ?
C6 C5 1.44(3) . ?
C26 C31 1.3900 . ?
C26 C27 1.3900 . ?
C31 H31 0.9300 . ?
C31 C30 1.3900 . ?
C30 H30 0.9300 . ?
C30 C29 1.3900 . ?
C29 H29 0.9300 . ?
C29 C28 1.3900 . ?
C28 H28 0.9300 . ?
C28 C27 1.3900 . ?
C27 H27 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.29(3) . ?
C11 C10 1.32(3) . ?
C1 C2 1.43(3) . ?
C40 C39 1.42(3) . ?
C40 C41 1.38(2) . ?
C14 C15 1.3900 . ?
C14 C19 1.3900 . ?
C15 H15 0.9300 . ?
C15 C16 1.3900 . ?
C16 H16 0.9300 . ?
C16 C17 1.3900 . ?
C17 H17 0.9300 . ?
C17 C18 1.3900 . ?
C18 H18 0.9300 . ?
C18 C19 1.3900 . ?
C19 H19 0.9300 . ?
C3 H3 0.9300 . ?
C3 C2 1.42(3) . ?
C3 C4 1.40(3) . ?
C20 C21 1.3900 . ?
C20 C25 1.3900 . ?
C21 H21 0.9300 . ?
C21 C22 1.3900 . ?
C22 H22 0.9300 . ?
C22 C23 1.3900 . ?
C23 H23 0.9300 . ?
C23 C24 1.3900 . ?
C24 H24 0.9300 . ?
C24 C25 1.3900 . ?
C25 H25 0.9300 . ?
C8 C9 1.42(2) . ?
C8 C13 1.39(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.34(3) . ?
C37 C36 1.51(3) . ?
C37 C32 1.39(3) . ?
C9 C10 1.41(3) . ?
C36 C38 1.27(3) . ?
C36 C35 1.54(3) . ?
C39 C38 1.48(3) . ?
C39 C44 1.35(3) . ?
C5 H5 0.9300 . ?
C5 C4 1.30(3) . ?
C4 H4 0.9300 . ?
C10 H10 0.9300 . ?
C41 H41 0.9300 . ?
C41 C42 1.35(3) . ?
C13 H13 0.9300 . ?
C43 H43 0.9300 . ?
C43 C42 1.32(3) . ?
C43 C44 1.29(3) . ?
C34 H34 0.9300 . ?
C34 C33 1.36(3) . ?
C34 C35 1.31(3) . ?
C33 H33 0.9300 . ?
C33 C32 1.39(3) . ?
C38 H38 0.9300 . ?
C42 H42 0.9300 . ?
C44 H44 0.9300 . ?
O2 C32 1.38(2) . ?
C35 H35 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Rh1 Cl1 177.22(17) . . ?
O1 Rh1 P1 84.1(4) . . ?
O1 Rh1 Cl1 93.4(4) . . ?
O1 Rh1 N2 78.4(5) . . ?
O1 Rh1 N1 98.9(6) . . ?
O1 Rh1 O2 175.3(5) . . ?
N2 Rh1 P1 94.1(3) . . ?
N2 Rh1 Cl1 84.4(3) . . ?
N1 Rh1 P1 95.2(4) . . ?
N1 Rh1 Cl1 86.2(4) . . ?
N1 Rh1 N2 170.0(5) . . ?
O2 Rh1 P1 91.3(4) . . ?
O2 Rh1 Cl1 91.3(4) . . ?
O2 Rh1 N2 102.8(6) . . ?
O2 Rh1 N1 80.7(6) . . ?
C26 P1 Rh1 108.2(4) . . ?
C26 P1 C14 107.2(7) . . ?
C14 P1 Rh1 117.7(6) . . ?
C20 P1 Rh1 114.0(4) . . ?
C20 P1 C26 105.8(6) . . ?
C20 P1 C14 103.1(7) . . ?
C2 O1 Rh1 114.9(11) . . ?
C1 N2 Rh1 112.7(13) . . ?
C1 N2 C9 122.0(14) . . ?
C9 N2 Rh1 125.2(11) . . ?
C40 N1 Rh1 126.8(13) . . ?
C37 N1 Rh1 111.5(14) . . ?
C37 N1 C40 121.6(18) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
C8 C7 C6 119.6(15) . . ?
C7 C6 C1 116.1(18) . . ?
C7 C6 C5 122.6(18) . . ?
C1 C6 C5 121(2) . . ?
C31 C26 P1 120.8(8) . . ?
C31 C26 C27 120.0 . . ?
C27 C26 P1 119.1(8) . . ?
C26 C31 H31 120.0 . . ?
C30 C31 C26 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C30 H30 120.0 . . ?
C31 C30 C29 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C29 H29 120.0 . . ?
C28 C29 C30 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C28 H28 120.0 . . ?
C27 C28 C29 120.0 . . ?
C27 C28 H28 120.0 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.0 . . ?
C28 C27 H27 120.0 . . ?
C12 C11 H11 117.6 . . ?
C12 C11 C10 125(3) . . ?
C10 C11 H11 117.6 . . ?
N2 C1 C6 124.1(19) . . ?
N2 C1 C2 118.9(16) . . ?
C6 C1 C2 116.9(19) . . ?
N1 C40 C39 121.2(18) . . ?
N1 C40 C41 125.2(17) . . ?
C41 C40 C39 113.6(19) . . ?
C15 C14 P1 126.4(12) . . ?
C15 C14 C19 120.0 . . ?
C19 C14 P1 113.6(12) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.0 . . ?
C19 C18 H18 120.0 . . ?
C14 C19 H19 120.0 . . ?
C18 C19 C14 120.0 . . ?
C18 C19 H19 120.0 . . ?
C2 C3 H3 121.4 . . ?
C4 C3 H3 121.4 . . ?
C4 C3 C2 117(2) . . ?
C21 C20 P1 115.3(7) . . ?
C21 C20 C25 120.0 . . ?
C25 C20 P1 124.6(7) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0 . . ?
C25 C24 H24 120.0 . . ?
C20 C25 H25 120.0 . . ?
C24 C25 C20 120.0 . . ?
C24 C25 H25 120.0 . . ?
C7 C8 C9 123.7(19) . . ?
C7 C8 C13 122.7(17) . . ?
C13 C8 C9 114(2) . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 120(3) . . ?
C13 C12 H12 120.1 . . ?
N1 C37 C36 123(2) . . ?
N1 C37 C32 117.9(19) . . ?
C32 C37 C36 119(2) . . ?
O1 C2 C1 114.3(17) . . ?
O1 C2 C3 124.3(19) . . ?
C3 C2 C1 121.1(17) . . ?
N2 C9 C8 113.4(17) . . ?
C10 C9 N2 125.0(17) . . ?
C10 C9 C8 121(2) . . ?
C37 C36 C35 115(2) . . ?
C38 C36 C37 116(2) . . ?
C38 C36 C35 129(2) . . ?
C40 C39 C38 115.6(19) . . ?
C44 C39 C40 121(2) . . ?
C44 C39 C38 123(2) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 C6 120(2) . . ?
C4 C5 H5 120.1 . . ?
C3 C4 H4 117.7 . . ?
C5 C4 C3 125(3) . . ?
C5 C4 H4 117.7 . . ?
C11 C10 C9 117(2) . . ?
C11 C10 H10 121.4 . . ?
C9 C10 H10 121.5 . . ?
C40 C41 H41 120.1 . . ?
C42 C41 C40 119.8(18) . . ?
C42 C41 H41 120.1 . . ?
C8 C13 H13 118.3 . . ?
C12 C13 C8 123(2) . . ?
C12 C13 H13 118.3 . . ?
C42 C43 H43 121.8 . . ?
C44 C43 H43 121.8 . . ?
C44 C43 C42 116(3) . . ?
C33 C34 H34 116.5 . . ?
C35 C34 H34 116.5 . . ?
C35 C34 C33 127(3) . . ?
C34 C33 H33 120.2 . . ?
C34 C33 C32 120(3) . . ?
C32 C33 H33 120.2 . . ?
C36 C38 C39 123(2) . . ?
C36 C38 H38 118.6 . . ?
C39 C38 H38 118.5 . . ?
C41 C42 H42 117.4 . . ?
C43 C42 C41 125(2) . . ?
C43 C42 H42 117.4 . . ?
C39 C44 H44 118.1 . . ?
C43 C44 C39 124(2) . . ?
C43 C44 H44 118.1 . . ?
C32 O2 Rh1 107.6(14) . . ?
C36 C35 H35 121.8 . . ?
C34 C35 C36 116(2) . . ?
C34 C35 H35 121.8 . . ?
C37 C32 C33 121(2) . . ?
O2 C32 C37 119(2) . . ?
O2 C32 C33 120(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Rh1 P1 C26 C31 63.8(7) . . . . ?
Rh1 P1 C26 C27 -113.0(6) . . . . ?
Rh1 P1 C14 C15 4.3(12) . . . . ?
Rh1 P1 C14 C19 -174.1(6) . . . . ?
Rh1 P1 C20 C21 74.8(6) . . . . ?
Rh1 P1 C20 C25 -101.9(7) . . . . ?
Rh1 O1 C2 C1 8.9(19) . . . . ?
Rh1 O1 C2 C3 -176.6(14) . . . . ?
Rh1 N2 C1 C6 -179.5(13) . . . . ?
Rh1 N2 C1 C2 -2.6(19) . . . . ?
Rh1 N2 C9 C8 -173.2(10) . . . . ?
Rh1 N2 C9 C10 -2(2) . . . . ?
Rh1 N1 C40 C39 177.6(13) . . . . ?
Rh1 N1 C40 C41 0(3) . . . . ?
Rh1 N1 C37 C36 -176.2(14) . . . . ?
Rh1 N1 C37 C32 8(2) . . . . ?
Rh1 O2 C32 C37 -17(2) . . . . ?
Rh1 O2 C32 C33 171.1(16) . . . . ?
P1 C26 C31 C30 -176.8(8) . . . . ?
P1 C26 C27 C28 176.9(8) . . . . ?
P1 C14 C15 C16 -178.4(12) . . . . ?
P1 C14 C19 C18 178.6(11) . . . . ?
P1 C20 C21 C22 -176.9(9) . . . . ?
P1 C20 C25 C24 176.6(10) . . . . ?
N2 C1 C2 O1 -4(2) . . . . ?
N2 C1 C2 C3 -178.8(16) . . . . ?
N2 C9 C10 C11 -171.6(17) . . . . ?
N1 C40 C39 C38 2(3) . . . . ?
N1 C40 C39 C44 178.4(19) . . . . ?
N1 C40 C41 C42 -175.5(19) . . . . ?
N1 C37 C36 C38 -4(3) . . . . ?
N1 C37 C36 C35 179.6(18) . . . . ?
N1 C37 C32 C33 178.2(19) . . . . ?
N1 C37 C32 O2 6(3) . . . . ?
C7 C6 C1 N2 -11(3) . . . . ?
C7 C6 C1 C2 171.9(16) . . . . ?
C7 C6 C5 C4 -171(2) . . . . ?
C7 C8 C9 N2 -3(2) . . . . ?
C7 C8 C9 C10 -174.0(17) . . . . ?
C7 C8 C13 C12 173.3(19) . . . . ?
C6 C7 C8 C9 -5(3) . . . . ?
C6 C7 C8 C13 174.6(18) . . . . ?
C6 C1 C2 O1 173.1(14) . . . . ?
C6 C1 C2 C3 -2(3) . . . . ?
C6 C5 C4 C3 1(4) . . . . ?
C26 P1 C14 C15 -117.9(10) . . . . ?
C26 P1 C14 C19 63.6(9) . . . . ?
C26 P1 C20 C21 -166.4(6) . . . . ?
C26 P1 C20 C25 16.9(9) . . . . ?
C26 C31 C30 C29 0.0 . . . . ?
C31 C26 C27 C28 0.0 . . . . ?
C31 C30 C29 C28 0.0 . . . . ?
C30 C29 C28 C27 0.0 . . . . ?
C29 C28 C27 C26 0.0 . . . . ?
C27 C26 C31 C30 0.0 . . . . ?
C11 C12 C13 C8 3(3) . . . . ?
C1 N2 C9 C8 4(2) . . . . ?
C1 N2 C9 C10 174.9(17) . . . . ?
C1 C6 C5 C4 -2(3) . . . . ?
C40 N1 C37 C36 6(3) . . . . ?
C40 N1 C37 C32 -169.3(18) . . . . ?
C40 C39 C38 C36 0(3) . . . . ?
C40 C39 C44 C43 -1(3) . . . . ?
C40 C41 C42 C43 -6(3) . . . . ?
C14 P1 C26 C31 -168.2(8) . . . . ?
C14 P1 C26 C27 14.9(10) . . . . ?
C14 P1 C20 C21 -53.9(8) . . . . ?
C14 P1 C20 C25 129.3(9) . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C15 C14 C19 C18 0.0 . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C17 C18 C19 C14 0.0 . . . . ?
C19 C14 C15 C16 0.0 . . . . ?
C20 P1 C26 C31 -58.7(8) . . . . ?
C20 P1 C26 C27 124.4(7) . . . . ?
C20 P1 C14 C15 130.7(10) . . . . ?
C20 P1 C14 C19 -47.8(9) . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C21 C20 C25 C24 0.0 . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C23 C24 C25 C20 0.0 . . . . ?
C25 C20 C21 C22 0.0 . . . . ?
C8 C7 C6 C1 12(3) . . . . ?
C8 C7 C6 C5 -178.5(17) . . . . ?
C8 C9 C10 C11 -1(3) . . . . ?
C12 C11 C10 C9 -3(3) . . . . ?
C37 N1 C40 C39 -5(3) . . . . ?
C37 N1 C40 C41 177.1(18) . . . . ?
C37 C36 C38 C39 0(3) . . . . ?
C37 C36 C35 C34 -3(3) . . . . ?
C2 C3 C4 C5 -1(4) . . . . ?
C9 N2 C1 C6 3(3) . . . . ?
C9 N2 C1 C2 179.9(15) . . . . ?
C9 C8 C13 C12 -7(3) . . . . ?
C36 C37 C32 C33 3(3) . . . . ?
C36 C37 C32 O2 -169.8(17) . . . . ?
C39 C40 C41 C42 7(3) . . . . ?
C5 C6 C1 N2 179.0(17) . . . . ?
C5 C6 C1 C2 2(3) . . . . ?
C4 C3 C2 O1 -173.2(18) . . . . ?
C4 C3 C2 C1 1(3) . . . . ?
C10 C11 C12 C13 3(4) . . . . ?
C41 C40 C39 C38 179.8(17) . . . . ?
C41 C40 C39 C44 -4(3) . . . . ?
C13 C8 C9 N2 177.3(16) . . . . ?
C13 C8 C9 C10 6(3) . . . . ?
C34 C33 C32 C37 8(3) . . . . ?
C34 C33 C32 O2 180(2) . . . . ?
C33 C34 C35 C36 14(4) . . . . ?
C38 C36 C35 C34 -179(3) . . . . ?
C38 C39 C44 C43 175(2) . . . . ?
C42 C43 C44 C39 2(4) . . . . ?
C44 C39 C38 C36 -176(2) . . . . ?
C44 C43 C42 C41 1(4) . . . . ?
C35 C36 C38 C39 176.4(19) . . . . ?
C35 C34 C33 C32 -17(4) . . . . ?
C32 C37 C36 C38 172(2) . . . . ?
C32 C37 C36 C35 -5(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.174 0.559 0.661 11.2 3.6 '0.375 H2O'
2 0.174 0.941 0.161 11.2 3.6 '0.375 H2O'
3 0.250 0.162 0.500 68.1 32.6 '1.75 CH3OH'
4 0.250 0.338 1.000 68.1 32.6 '1.75 CH3OH'
5 0.326 0.559 0.339 11.2 3.7 '0.375 H2O'
6 0.326 0.941 0.839 11.2 3.7 '0.375 H2O'
7 0.674 0.059 0.161 11.2 3.6 '0.375 H2O'
8 0.674 0.441 0.661 11.2 3.6 '0.375 H2O'
9 0.750 0.662 1.000 68.1 32.6 '1.75 CH3OH'
10 0.750 0.838 0.500 68.1 32.6 '1.75 CH3OH'
11 0.826 0.059 0.839 11.2 3.7 '0.375 H2O'
12 0.826 0.441 0.339 11.2 3.7 '0.375 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.748
_oxdiff_exptl_absorpt_empirical_full_min 0.421
