# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2022

####################################################################### 
# 
# 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_cm_uj04_lt
_database_code_depnum_ccdc_archive 'CCDC 2051977'
loop_
_audit_author_name
_audit_author_address
'Frederick Malan'
;University of Pretoria
South Africa
;
_audit_update_record             
;
2020-12-22 deposited with the CCDC.	2022-02-02 downloaded from the CCDC.
;
_audit_creation_date             2020-11-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C20 H23 P Se)'
_chemical_formula_sum            'C40 H46 P2 Se2'
_chemical_formula_weight         746.63
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H20 N O P Se'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 '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                   7.58700(10)
_cell_length_b                   13.5053(2)
_cell_length_c                   17.4716(2)
_cell_angle_alpha                96.9510(10)
_cell_angle_beta                 94.3730(10)
_cell_angle_gamma                98.6030(10)
_cell_volume                     1748.93(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    38769
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      76.1580
_cell_measurement_theta_min      2.5640
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.704
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73552
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.274
_exptl_crystal_size_min          0.213
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            47602
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.560
_diffrn_reflns_theta_min         2.560
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -21.00  28.00   0.50    0.05    --  -47.20  29.00 -93.00   98
  2  ω     35.00 122.00   0.50    0.05    --   47.20  29.00 -93.00  174
  3  ω     92.00 178.00   0.50    0.05    --  104.75  29.00 -93.00  172
  4  ω     92.00 177.00   0.50    0.05    --  104.75  45.00 -60.00  170
  5  ω     92.00 178.00   0.50    0.05    --  104.75  30.00-150.00  172
  6  ω     88.00 178.00   0.50    0.05    --  104.75  61.00-150.00  180
  7  ω     79.00 178.00   0.50    0.05    --  104.75 125.00 -60.00  198
  8  ω     79.00 178.00   0.50    0.05    --  104.75 125.00  90.00  198
  9  ω     92.00 177.00   0.50    0.05    --  104.75  45.00 150.00  170
 10  ω     32.00 112.00   0.50    0.05    --  104.75-125.00  60.00  160
 11  ω     32.00 106.00   0.50    0.05    --  104.75 -94.00  30.00  148
 12  ω     32.00 118.00   0.50    0.05    --  104.75-133.00 154.73  172
 13  ω     32.00 112.00   0.50    0.05    --  104.75-125.00 -30.00  160
 14  ω     32.00 112.00   0.50    0.05    --  104.75-125.00  30.00  160
 15  ω     32.00 112.00   0.50    0.05    --  104.75-125.00 -60.00  160
 16  ω     32.00 106.00   0.50    0.05    --  104.75 -94.00  60.00  148
 17  ω     32.00  80.00   0.50    0.05    --  104.75 -61.00  30.00   96
 18  ω     32.00  80.00   0.50    0.05    --  104.75 -61.00  60.00   96
 19  ω     32.00  80.00   0.50    0.05    --  104.75 -61.00 -30.00   96
 20  ω     32.00 112.00   0.50    0.05    --  104.75-125.00-120.00  160
 21  ω     32.00 128.00   0.50    0.05    --  104.75 -77.00-150.00  192
 22  ω     35.00 120.00   0.50    0.05    --   47.20  38.00   0.00  170
 23  ω     32.00 106.00   0.50    0.05    --  104.75 -94.00-150.00  148
 24  ω     32.00 112.00   0.50    0.05    --  104.75-125.00-180.00  160
 25  ω     32.00 106.00   0.50    0.05    --  104.75 -94.00-120.00  148
 26  ω     32.00  80.00   0.50    0.05    --  104.75 -61.00-120.00   96
 27  ω     18.00  95.00   0.50    0.05    --   47.20-125.00-180.00  154
 28  ω     18.00  95.00   0.50    0.05    --   47.20-125.00 -90.00  154
 29  ω     32.00 106.00   0.50    0.05    --  104.75 -94.00 150.00  148
 30  ω     32.00 120.00   0.50    0.05    --   47.20  57.00 -90.00  176
 31  ω     25.00 120.00   0.50    0.05    --   47.20  77.00 -30.00  190
 32  ω     25.00 120.00   0.50    0.05    --   47.20  77.00 150.00  190
 33  ω     25.00 120.00   0.50    0.05    --   47.20  77.00  90.00  190
 34  ω     25.00 120.00   0.50    0.05    --   47.20  77.00  30.00  190
 35  ω     25.00 120.00   0.50    0.05    --   47.20  77.00 -90.00  190
 36  ω     25.00 120.00   0.50    0.05    --   47.20  77.00-180.00  190
 37  ω    -27.00  29.00   0.50    0.05    --   47.20 -29.00 105.00  112
 38  ω    -27.00  12.00   0.50    0.05    --   47.20 -19.00 -30.00   78
 39  ω    -62.00  25.00   0.50    0.05    --  -47.20  57.00   0.00  174
 40  ω    -72.00 -29.00   0.50    0.05    -- -102.00  61.00 -90.00   86
 41  ω   -112.00 -29.00   0.50    0.05    -- -102.00 125.00 -30.00  166
 42  ω   -112.00 -29.00   0.50    0.05    -- -102.00 125.00 120.00  166
 43  ω   -112.00 -29.00   0.50    0.05    -- -102.00 125.00  90.00  166
 44  ω   -112.00 -29.00   0.50    0.05    -- -102.00 125.00  60.00  166
 45  ω   -124.00 -29.00   0.50    0.05    -- -102.00 142.00 -32.62  190
 46  ω   -112.00 -29.00   0.50    0.05    -- -102.00 125.00-120.00  166
 47  ω   -124.00 -29.00   0.50    0.05    -- -102.00 142.00-101.95  190
 48  ω   -124.00 -29.00   0.50    0.05    -- -102.00 142.00  90.61  190
 49  ω   -122.00 -35.00   0.50    0.05    --  -47.20 -29.00 105.00  174
 50  ω   -120.00 -74.00   0.50    0.05    --  -47.20-125.00   0.00   92
 51  ω   -120.00 -74.00   0.50    0.05    --  -47.20-125.00-150.00   92
 52  ω   -168.00 -88.00   0.50    0.05    -- -102.00 -15.00   0.00  160
 53  ω   -175.00 -89.00   0.50    0.05    -- -102.00 -29.00 105.00  172
 54  ω   -174.00 -89.00   0.50    0.05    -- -102.00 -45.00  90.00  170
 55  ω   -175.00 -89.00   0.50    0.05    -- -102.00 -30.00  60.00  172
 56  ω   -175.00 -80.00   0.50    0.05    -- -102.00 -75.00 -77.37  190
 57  ω   -175.00 -80.00   0.50    0.05    -- -102.00 -74.00  42.13  190
 58  ω   -174.00 -87.00   0.50    0.05    -- -102.00 -56.00 -11.03  174
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1824464000
_diffrn_orient_matrix_UB_12      -0.0186035000
_diffrn_orient_matrix_UB_13      0.0333591000
_diffrn_orient_matrix_UB_21      0.0196347000
_diffrn_orient_matrix_UB_22      -0.1114453000
_diffrn_orient_matrix_UB_23      0.0027526000
_diffrn_orient_matrix_UB_31      0.0943155000
_diffrn_orient_matrix_UB_32      0.0280794000
_diffrn_orient_matrix_UB_33      0.0827261000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6841
_reflns_number_total             7195
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_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       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.611
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         7195
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0284
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0361P)²+1.2411P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0747
_refine_ls_wR_factor_ref         0.0758
_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:
 C28(H28), C6(H6), C2(H2), C24(H24)
2.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C3(H3A,H3B), C21(H21A,H21B), C20(H20A,H20B), C19(H19A,H19B),
 C4(H4A,H4B), C27(H27A,H27B), C43(H43A,H43B), C25(H25A,H25B), C41(H41A,H41B),
 C42(H42A,H42B), C26(H26A,H26B)
2.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C33(H33), C36(H36), C8(H8), C14(H14), C32(H32), C18(H18),
 C30(H30), C9(H9), C31(H31), C15(H15), C40(H40), C37(H37), C17(H17), C38(H38),
 C16(H16), C39(H39)
;
_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
Se22 Se 1.17341(3) 0.29247(2) 0.04735(2) 0.02471(7) Uani 1 1 d . . . . .
Se44 Se 0.66870(3) 0.11542(2) 0.64155(2) 0.02619(7) Uani 1 1 d . . . . .
P23 P 0.50872(6) 0.20221(3) 0.58154(2) 0.01688(9) Uani 1 1 d . . . . .
P1 P 0.89709(6) 0.27467(3) 0.00824(2) 0.01681(9) Uani 1 1 d . . . . .
C12 C 0.7805(2) 0.35593(13) 0.07083(10) 0.0181(3) Uani 1 1 d . . . . .
C34 C 0.7145(2) 0.37158(14) 0.52579(10) 0.0181(3) Uani 1 1 d . . . . .
C7 C 0.7004(2) 0.32892(13) 0.13716(10) 0.0198(3) Uani 1 1 d . . . . .
C29 C 0.6279(2) 0.27034(13) 0.51192(10) 0.0184(3) Uani 1 1 d . . . . .
C10 C 0.6912(3) 0.52194(14) 0.09494(11) 0.0247(4) Uani 1 1 d . . . . .
H10 H 0.688977 0.586039 0.080909 0.030 Uiso 1 1 calc R U . . .
C28 C 0.3958(2) 0.28752(14) 0.64274(11) 0.0213(4) Uani 1 1 d . . . . .
H28 H 0.487960 0.337442 0.674495 0.026 Uiso 1 1 calc R U . . .
C11 C 0.7751(2) 0.45338(13) 0.05138(11) 0.0210(4) Uani 1 1 d . . . . .
H11 H 0.829156 0.472381 0.008223 0.025 Uiso 1 1 calc R U . . .
C13 C 0.6965(3) 0.22898(13) 0.16523(10) 0.0207(4) Uani 1 1 d . . . . .
C6 C 0.8559(2) 0.30496(13) -0.09065(10) 0.0197(3) Uani 1 1 d . . . . .
H6 H 0.909277 0.375557 -0.091221 0.024 Uiso 1 1 calc R U . . .
C33 C 0.7849(2) 0.41539(15) 0.46405(11) 0.0221(4) Uani 1 1 d . . . . .
H33 H 0.836616 0.483188 0.472000 0.027 Uiso 1 1 calc R U . . .
C2 C 0.7779(3) 0.14440(13) -0.01048(10) 0.0215(4) Uani 1 1 d . . . . .
H2 H 0.783327 0.115568 0.038333 0.026 Uiso 1 1 calc R U . . .
C35 C 0.7460(2) 0.43500(14) 0.60319(10) 0.0201(4) Uani 1 1 d . . . . .
C5 C 0.9569(3) 0.23771(15) -0.14379(10) 0.0242(4) Uani 1 1 d . . . . .
H5A H 0.939112 0.254139 -0.196071 0.029 Uiso 1 1 calc R U . . .
H5B H 1.083913 0.255284 -0.127230 0.029 Uiso 1 1 calc R U . . .
C3 C 0.8824(3) 0.08475(14) -0.06767(11) 0.0277(4) Uani 1 1 d . . . . .
H3A H 1.001004 0.084816 -0.042571 0.033 Uiso 1 1 calc R U . . .
H3B H 0.822563 0.015135 -0.077328 0.033 Uiso 1 1 calc R U . . .
C36 C 0.8370(3) 0.40288(15) 0.66582(11) 0.0241(4) Uani 1 1 d . . . . .
H36 H 0.872014 0.339473 0.660262 0.029 Uiso 1 1 calc R U . . .
C8 C 0.6163(3) 0.39941(15) 0.17992(11) 0.0253(4) Uani 1 1 d . . . . .
H8 H 0.562458 0.381717 0.223470 0.030 Uiso 1 1 calc R U . . .
C14 C 0.8527(3) 0.19179(14) 0.18657(10) 0.0241(4) Uani 1 1 d . . . . .
H14 H 0.963758 0.228371 0.180805 0.029 Uiso 1 1 calc R U . . .
C32 C 0.7802(3) 0.36077(17) 0.39110(11) 0.0286(4) Uani 1 1 d . . . . .
H32 H 0.827885 0.391661 0.350835 0.034 Uiso 1 1 calc R U . . .
C18 C 0.5314(3) 0.17285(15) 0.17495(11) 0.0279(4) Uani 1 1 d . . . . .
H18 H 0.426047 0.196543 0.161122 0.034 Uiso 1 1 calc R U . . .
C21 C 0.5790(3) 0.14392(15) -0.03708(11) 0.0263(4) Uani 1 1 d . . . . .
H21A H 0.518244 0.074455 -0.045048 0.032 Uiso 1 1 calc R U . . .
H21B H 0.526193 0.179682 0.004594 0.032 Uiso 1 1 calc R U . . .
C30 C 0.6271(3) 0.21559(15) 0.43839(11) 0.0263(4) Uani 1 1 d . . . . .
H30 H 0.574102 0.148029 0.429374 0.032 Uiso 1 1 calc R U . . .
C20 C 0.5414(3) 0.19096(15) -0.11106(11) 0.0274(4) Uani 1 1 d . . . . .
H20A H 0.415644 0.197649 -0.116492 0.033 Uiso 1 1 calc R U . . .
H20B H 0.562806 0.144829 -0.155132 0.033 Uiso 1 1 calc R U . . .
C9 C 0.6108(3) 0.49460(15) 0.15938(12) 0.0286(4) Uani 1 1 d . . . . .
H9 H 0.553489 0.539995 0.188670 0.034 Uiso 1 1 calc R U . . .
C19 C 0.6535(3) 0.29473(15) -0.11401(11) 0.0242(4) Uani 1 1 d . . . . .
H19A H 0.606166 0.344758 -0.080302 0.029 Uiso 1 1 calc R U . . .
H19B H 0.637125 0.311121 -0.166362 0.029 Uiso 1 1 calc R U . . .
C24 C 0.3063(3) 0.12589(15) 0.52864(11) 0.0252(4) Uani 1 1 d . . . . .
H24 H 0.342939 0.074655 0.491154 0.030 Uiso 1 1 calc R U . . .
C4 C 0.9038(3) 0.12341(15) -0.14633(11) 0.0281(4) Uani 1 1 d . . . . .
H4A H 0.993563 0.090564 -0.171363 0.034 Uiso 1 1 calc R U . . .
H4B H 0.791370 0.102442 -0.178577 0.034 Uiso 1 1 calc R U . . .
C27 C 0.2815(3) 0.34467(15) 0.59213(12) 0.0271(4) Uani 1 1 d . . . . .
H27A H 0.222929 0.388736 0.626253 0.032 Uiso 1 1 calc R U . . .
H27B H 0.361717 0.387472 0.564666 0.032 Uiso 1 1 calc R U . . .
C43 C 0.2923(3) 0.22418(16) 0.69747(12) 0.0283(4) Uani 1 1 d . . . . .
H43A H 0.377464 0.195962 0.729211 0.034 Uiso 1 1 calc R U . . .
H43B H 0.235281 0.268805 0.731849 0.034 Uiso 1 1 calc R U . . .
C31 C 0.7037(3) 0.25999(17) 0.37901(11) 0.0319(5) Uani 1 1 d . . . . .
H31 H 0.703729 0.222015 0.330909 0.038 Uiso 1 1 calc R U . . .
C15 C 0.8432(3) 0.10059(15) 0.21632(11) 0.0305(4) Uani 1 1 d . . . . .
H15 H 0.947746 0.076113 0.230085 0.037 Uiso 1 1 calc R U . . .
C40 C 0.6957(3) 0.53067(15) 0.61264(12) 0.0265(4) Uani 1 1 d . . . . .
H40 H 0.636499 0.553484 0.571267 0.032 Uiso 1 1 calc R U . . .
C25 C 0.1989(3) 0.19209(16) 0.48365(12) 0.0315(5) Uani 1 1 d . . . . .
H25A H 0.271822 0.219074 0.445384 0.038 Uiso 1 1 calc R U . . .
H25B H 0.093835 0.149246 0.455867 0.038 Uiso 1 1 calc R U . . .
C37 C 0.8757(3) 0.46515(17) 0.73645(12) 0.0322(5) Uani 1 1 d . . . . .
H37 H 0.937253 0.443408 0.777705 0.039 Uiso 1 1 calc R U . . .
C17 C 0.5235(3) 0.08214(16) 0.20504(13) 0.0369(5) Uani 1 1 d . . . . .
H17 H 0.412925 0.045435 0.211430 0.044 Uiso 1 1 calc R U . . .
C41 C 0.2036(3) 0.07103(16) 0.58874(13) 0.0327(5) Uani 1 1 d . . . . .
H41A H 0.096012 0.029659 0.561817 0.039 Uiso 1 1 calc R U . . .
H41B H 0.277519 0.025726 0.609130 0.039 Uiso 1 1 calc R U . . .
C38 C 0.8228(3) 0.55946(17) 0.74560(12) 0.0368(5) Uani 1 1 d . . . . .
H38 H 0.847201 0.600509 0.793098 0.044 Uiso 1 1 calc R U . . .
C16 C 0.6784(4) 0.04597(15) 0.22555(13) 0.0376(5) Uani 1 1 d . . . . .
H16 H 0.672252 -0.015061 0.245577 0.045 Uiso 1 1 calc R U . . .
C42 C 0.1490(3) 0.13779(17) 0.65722(13) 0.0334(5) Uani 1 1 d . . . . .
H42A H 0.110397 0.094962 0.695508 0.040 Uiso 1 1 calc R U . . .
H42B H 0.046404 0.166609 0.639085 0.040 Uiso 1 1 calc R U . . .
C39 C 0.7338(3) 0.59225(16) 0.68386(13) 0.0349(5) Uani 1 1 d . . . . .
H39 H 0.699014 0.655711 0.689825 0.042 Uiso 1 1 calc R U . . .
C26 C 0.1376(3) 0.28037(17) 0.53246(13) 0.0334(5) Uani 1 1 d . . . . .
H26A H 0.038052 0.253618 0.559609 0.040 Uiso 1 1 calc R U . . .
H26B H 0.093602 0.324043 0.497795 0.040 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se22 P1 2.1239(5) . ?
Se44 P23 2.1155(5) . ?
P23 C29 1.8256(18) . ?
P23 C28 1.8279(19) . ?
P23 C24 1.8314(19) . ?
P1 C12 1.8249(18) . ?
P1 C6 1.8377(17) . ?
P1 C2 1.8330(18) . ?
C12 C7 1.410(2) . ?
C12 C11 1.404(2) . ?
C34 C29 1.410(2) . ?
C34 C33 1.395(2) . ?
C34 C35 1.493(2) . ?
C7 C13 1.488(2) . ?
C7 C8 1.398(3) . ?
C29 C30 1.402(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.386(3) . ?
C10 C9 1.383(3) . ?
C28 H28 0.9800 . ?
C28 C27 1.542(3) . ?
C28 C43 1.541(3) . ?
C11 H11 0.9300 . ?
C13 C14 1.397(3) . ?
C13 C18 1.398(3) . ?
C6 H6 0.9800 . ?
C6 C5 1.545(2) . ?
C6 C19 1.540(3) . ?
C33 H33 0.9300 . ?
C33 C32 1.388(3) . ?
C2 H2 0.9800 . ?
C2 C3 1.547(3) . ?
C2 C21 1.544(3) . ?
C35 C36 1.397(3) . ?
C35 C40 1.396(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C4 1.530(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.540(3) . ?
C36 H36 0.9300 . ?
C36 C37 1.391(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.382(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.388(3) . ?
C32 H32 0.9300 . ?
C32 C31 1.382(3) . ?
C18 H18 0.9300 . ?
C18 C17 1.385(3) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C20 1.534(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.383(3) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C19 1.536(3) . ?
C9 H9 0.9300 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C24 H24 0.9800 . ?
C24 C25 1.540(3) . ?
C24 C41 1.549(3) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C26 1.535(3) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C42 1.530(3) . ?
C31 H31 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.385(3) . ?
C40 H40 0.9300 . ?
C40 C39 1.395(3) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.531(3) . ?
C37 H37 0.9300 . ?
C37 C38 1.386(3) . ?
C17 H17 0.9300 . ?
C17 C16 1.378(3) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.530(3) . ?
C38 H38 0.9300 . ?
C38 C39 1.382(4) . ?
C16 H16 0.9300 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C39 H39 0.9300 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?

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
C29 P23 Se44 113.08(6) . . ?
C29 P23 C28 110.26(8) . . ?
C29 P23 C24 107.21(8) . . ?
C28 P23 Se44 115.31(6) . . ?
C28 P23 C24 96.88(9) . . ?
C24 P23 Se44 112.76(6) . . ?
C12 P1 Se22 111.29(6) . . ?
C12 P1 C6 106.88(8) . . ?
C12 P1 C2 111.82(8) . . ?
C6 P1 Se22 113.32(6) . . ?
C2 P1 Se22 115.95(6) . . ?
C2 P1 C6 96.44(8) . . ?
C7 C12 P1 125.09(13) . . ?
C11 C12 P1 116.44(13) . . ?
C11 C12 C7 118.46(16) . . ?
C29 C34 C35 124.83(16) . . ?
C33 C34 C29 118.43(16) . . ?
C33 C34 C35 116.65(16) . . ?
C12 C7 C13 124.57(16) . . ?
C8 C7 C12 118.77(16) . . ?
C8 C7 C13 116.66(16) . . ?
C34 C29 P23 125.67(13) . . ?
C30 C29 P23 115.46(14) . . ?
C30 C29 C34 118.85(17) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.71(17) . . ?
P23 C28 H28 107.9 . . ?
C27 C28 P23 110.15(13) . . ?
C27 C28 H28 107.9 . . ?
C43 C28 P23 107.34(13) . . ?
C43 C28 H28 107.9 . . ?
C43 C28 C27 115.29(15) . . ?
C12 C11 H11 119.2 . . ?
C10 C11 C12 121.59(17) . . ?
C10 C11 H11 119.2 . . ?
C14 C13 C7 122.31(17) . . ?
C14 C13 C18 118.64(17) . . ?
C18 C13 C7 118.95(17) . . ?
P1 C6 H6 107.9 . . ?
C5 C6 P1 107.19(12) . . ?
C5 C6 H6 107.9 . . ?
C19 C6 P1 110.59(12) . . ?
C19 C6 H6 107.9 . . ?
C19 C6 C5 115.13(15) . . ?
C34 C33 H33 119.0 . . ?
C32 C33 C34 121.95(18) . . ?
C32 C33 H33 119.0 . . ?
P1 C2 H2 107.9 . . ?
C3 C2 P1 107.07(13) . . ?
C3 C2 H2 107.9 . . ?
C21 C2 P1 109.86(13) . . ?
C21 C2 H2 107.9 . . ?
C21 C2 C3 115.85(16) . . ?
C36 C35 C34 120.75(17) . . ?
C40 C35 C34 120.24(17) . . ?
C40 C35 C36 118.85(17) . . ?
C6 C5 H5A 108.2 . . ?
C6 C5 H5B 108.2 . . ?
H5A C5 H5B 107.3 . . ?
C4 C5 C6 116.43(16) . . ?
C4 C5 H5A 108.2 . . ?
C4 C5 H5B 108.2 . . ?
C2 C3 H3A 108.2 . . ?
C2 C3 H3B 108.2 . . ?
H3A C3 H3B 107.3 . . ?
C4 C3 C2 116.51(16) . . ?
C4 C3 H3A 108.2 . . ?
C4 C3 H3B 108.2 . . ?
C35 C36 H36 119.8 . . ?
C37 C36 C35 120.41(19) . . ?
C37 C36 H36 119.8 . . ?
C7 C8 H8 119.0 . . ?
C9 C8 C7 121.90(18) . . ?
C9 C8 H8 119.0 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.45(19) . . ?
C15 C14 H14 119.8 . . ?
C33 C32 H32 120.4 . . ?
C31 C32 C33 119.25(18) . . ?
C31 C32 H32 120.4 . . ?
C13 C18 H18 119.8 . . ?
C17 C18 C13 120.4(2) . . ?
C17 C18 H18 119.8 . . ?
C2 C21 H21A 108.2 . . ?
C2 C21 H21B 108.2 . . ?
H21A C21 H21B 107.4 . . ?
C20 C21 C2 116.22(16) . . ?
C20 C21 H21A 108.2 . . ?
C20 C21 H21B 108.2 . . ?
C29 C30 H30 119.3 . . ?
C31 C30 C29 121.33(19) . . ?
C31 C30 H30 119.3 . . ?
C21 C20 H20A 108.5 . . ?
C21 C20 H20B 108.5 . . ?
C21 C20 C19 115.10(16) . . ?
H20A C20 H20B 107.5 . . ?
C19 C20 H20A 108.5 . . ?
C19 C20 H20B 108.5 . . ?
C10 C9 H9 120.2 . . ?
C8 C9 C10 119.56(18) . . ?
C8 C9 H9 120.2 . . ?
C6 C19 H19A 108.2 . . ?
C6 C19 H19B 108.2 . . ?
C20 C19 C6 116.39(16) . . ?
C20 C19 H19A 108.2 . . ?
C20 C19 H19B 108.2 . . ?
H19A C19 H19B 107.3 . . ?
P23 C24 H24 108.2 . . ?
C25 C24 P23 110.52(13) . . ?
C25 C24 H24 108.2 . . ?
C25 C24 C41 114.89(17) . . ?
C41 C24 P23 106.72(13) . . ?
C41 C24 H24 108.2 . . ?
C5 C4 C3 116.12(15) . . ?
C5 C4 H4A 108.3 . . ?
C5 C4 H4B 108.3 . . ?
C3 C4 H4A 108.3 . . ?
C3 C4 H4B 108.3 . . ?
H4A C4 H4B 107.4 . . ?
C28 C27 H27A 108.1 . . ?
C28 C27 H27B 108.1 . . ?
H27A C27 H27B 107.3 . . ?
C26 C27 C28 116.96(16) . . ?
C26 C27 H27A 108.1 . . ?
C26 C27 H27B 108.1 . . ?
C28 C43 H43A 108.5 . . ?
C28 C43 H43B 108.5 . . ?
H43A C43 H43B 107.5 . . ?
C42 C43 C28 115.16(17) . . ?
C42 C43 H43A 108.5 . . ?
C42 C43 H43B 108.5 . . ?
C32 C31 C30 120.01(18) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.1(2) . . ?
C16 C15 H15 119.9 . . ?
C35 C40 H40 119.8 . . ?
C39 C40 C35 120.3(2) . . ?
C39 C40 H40 119.8 . . ?
C24 C25 H25A 108.3 . . ?
C24 C25 H25B 108.3 . . ?
H25A C25 H25B 107.4 . . ?
C26 C25 C24 115.85(17) . . ?
C26 C25 H25A 108.3 . . ?
C26 C25 H25B 108.3 . . ?
C36 C37 H37 119.9 . . ?
C38 C37 C36 120.3(2) . . ?
C38 C37 H37 119.9 . . ?
C18 C17 H17 119.8 . . ?
C16 C17 C18 120.4(2) . . ?
C16 C17 H17 119.8 . . ?
C24 C41 H41A 108.1 . . ?
C24 C41 H41B 108.1 . . ?
H41A C41 H41B 107.3 . . ?
C42 C41 C24 116.75(17) . . ?
C42 C41 H41A 108.1 . . ?
C42 C41 H41B 108.1 . . ?
C37 C38 H38 120.1 . . ?
C39 C38 C37 119.76(19) . . ?
C39 C38 H38 120.1 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 119.94(19) . . ?
C17 C16 H16 120.0 . . ?
C43 C42 H42A 108.2 . . ?
C43 C42 H42B 108.2 . . ?
C41 C42 C43 116.54(17) . . ?
C41 C42 H42A 108.2 . . ?
C41 C42 H42B 108.2 . . ?
H42A C42 H42B 107.3 . . ?
C40 C39 H39 119.8 . . ?
C38 C39 C40 120.4(2) . . ?
C38 C39 H39 119.8 . . ?
C27 C26 H26A 108.4 . . ?
C27 C26 H26B 108.4 . . ?
C25 C26 C27 115.41(16) . . ?
C25 C26 H26A 108.4 . . ?
C25 C26 H26B 108.4 . . ?
H26A C26 H26B 107.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Se22 P1 C12 C7 -89.15(15) . . . . ?
Se22 P1 C12 C11 89.38(14) . . . . ?
Se22 P1 C6 C5 56.10(13) . . . . ?
Se22 P1 C6 C19 -177.67(10) . . . . ?
Se22 P1 C2 C3 -54.33(13) . . . . ?
Se22 P1 C2 C21 179.09(10) . . . . ?
Se44 P23 C29 C34 -95.58(15) . . . . ?
Se44 P23 C29 C30 85.87(14) . . . . ?
Se44 P23 C28 C27 -179.00(10) . . . . ?
Se44 P23 C28 C43 -52.74(14) . . . . ?
Se44 P23 C24 C25 -177.85(12) . . . . ?
Se44 P23 C24 C41 56.59(15) . . . . ?
P23 C29 C30 C31 176.31(16) . . . . ?
P23 C28 C27 C26 57.5(2) . . . . ?
P23 C28 C43 C42 -60.50(19) . . . . ?
P23 C24 C25 C26 -58.8(2) . . . . ?
P23 C24 C41 C42 58.3(2) . . . . ?
P1 C12 C7 C13 -1.1(3) . . . . ?
P1 C12 C7 C8 179.64(14) . . . . ?
P1 C12 C11 C10 -179.63(15) . . . . ?
P1 C6 C5 C4 59.51(19) . . . . ?
P1 C6 C19 C20 -57.90(19) . . . . ?
P1 C2 C3 C4 -59.2(2) . . . . ?
P1 C2 C21 C20 59.76(19) . . . . ?
C12 P1 C6 C5 179.06(12) . . . . ?
C12 P1 C6 C19 -54.71(14) . . . . ?
C12 P1 C2 C3 176.64(12) . . . . ?
C12 P1 C2 C21 50.06(14) . . . . ?
C12 C7 C13 C14 60.1(3) . . . . ?
C12 C7 C13 C18 -123.7(2) . . . . ?
C12 C7 C8 C9 -0.5(3) . . . . ?
C34 C29 C30 C31 -2.3(3) . . . . ?
C34 C33 C32 C31 -0.1(3) . . . . ?
C34 C35 C36 C37 175.97(17) . . . . ?
C34 C35 C40 C39 -176.51(18) . . . . ?
C7 C12 C11 C10 -1.0(3) . . . . ?
C7 C13 C14 C15 176.59(17) . . . . ?
C7 C13 C18 C17 -176.42(18) . . . . ?
C7 C8 C9 C10 -0.3(3) . . . . ?
C29 P23 C28 C27 51.45(15) . . . . ?
C29 P23 C28 C43 177.70(12) . . . . ?
C29 P23 C24 C25 -52.75(16) . . . . ?
C29 P23 C24 C41 -178.32(13) . . . . ?
C29 C34 C33 C32 -3.4(3) . . . . ?
C29 C34 C35 C36 55.7(2) . . . . ?
C29 C34 C35 C40 -128.83(19) . . . . ?
C29 C30 C31 C32 -1.2(3) . . . . ?
C28 P23 C29 C34 35.17(18) . . . . ?
C28 P23 C29 C30 -143.38(14) . . . . ?
C28 P23 C24 C25 60.98(16) . . . . ?
C28 P23 C24 C41 -64.58(15) . . . . ?
C28 C27 C26 C25 -46.4(3) . . . . ?
C28 C43 C42 C41 46.3(2) . . . . ?
C11 C12 C7 C13 -179.57(17) . . . . ?
C11 C12 C7 C8 1.1(3) . . . . ?
C11 C10 C9 C8 0.5(3) . . . . ?
C13 C7 C8 C9 -179.85(18) . . . . ?
C13 C14 C15 C16 -0.4(3) . . . . ?
C13 C18 C17 C16 -0.2(3) . . . . ?
C6 P1 C12 C7 146.64(15) . . . . ?
C6 P1 C12 C11 -34.84(16) . . . . ?
C6 P1 C2 C3 65.54(13) . . . . ?
C6 P1 C2 C21 -61.04(13) . . . . ?
C6 C5 C4 C3 -45.0(2) . . . . ?
C33 C34 C29 P23 -173.98(13) . . . . ?
C33 C34 C29 C30 4.5(3) . . . . ?
C33 C34 C35 C36 -120.94(19) . . . . ?
C33 C34 C35 C40 54.6(2) . . . . ?
C33 C32 C31 C30 2.4(3) . . . . ?
C2 P1 C12 C7 42.30(18) . . . . ?
C2 P1 C12 C11 -139.18(14) . . . . ?
C2 P1 C6 C5 -65.79(13) . . . . ?
C2 P1 C6 C19 60.44(14) . . . . ?
C2 C3 C4 C5 44.8(3) . . . . ?
C2 C21 C20 C19 -47.8(2) . . . . ?
C35 C34 C29 P23 9.5(3) . . . . ?
C35 C34 C29 C30 -172.00(17) . . . . ?
C35 C34 C33 C32 173.41(17) . . . . ?
C35 C36 C37 C38 0.6(3) . . . . ?
C35 C40 C39 C38 0.5(3) . . . . ?
C5 C6 C19 C20 63.8(2) . . . . ?
C3 C2 C21 C20 -61.7(2) . . . . ?
C36 C35 C40 C39 -0.9(3) . . . . ?
C36 C37 C38 C39 -1.0(3) . . . . ?
C8 C7 C13 C14 -120.6(2) . . . . ?
C8 C7 C13 C18 55.6(2) . . . . ?
C14 C13 C18 C17 -0.1(3) . . . . ?
C14 C15 C16 C17 0.1(3) . . . . ?
C18 C13 C14 C15 0.4(3) . . . . ?
C18 C17 C16 C15 0.2(3) . . . . ?
C21 C2 C3 C4 63.7(2) . . . . ?
C21 C20 C19 C6 46.8(2) . . . . ?
C9 C10 C11 C12 0.2(3) . . . . ?
C19 C6 C5 C4 -64.0(2) . . . . ?
C24 P23 C29 C34 139.53(16) . . . . ?
C24 P23 C29 C30 -39.03(16) . . . . ?
C24 P23 C28 C27 -59.79(14) . . . . ?
C24 P23 C28 C43 66.47(14) . . . . ?
C24 C25 C26 C27 46.8(3) . . . . ?
C24 C41 C42 C43 -45.6(3) . . . . ?
C27 C28 C43 C42 62.6(2) . . . . ?
C43 C28 C27 C26 -64.2(2) . . . . ?
C40 C35 C36 C37 0.4(3) . . . . ?
C25 C24 C41 C42 -64.5(2) . . . . ?
C37 C38 C39 C40 0.5(3) . . . . ?
C41 C24 C25 C26 62.0(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 4.409
_oxdiff_exptl_absorpt_empirical_full_min 0.481
####################################################################### 
# 
# 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_cm_uj03_lt
_database_code_depnum_ccdc_archive 'CCDC 2051921'
loop_
_audit_author_name
_audit_author_address
'Frederick Malan'
;University of Pretoria
South Africa
;
_audit_update_record             
;
2020-12-22 deposited with the CCDC.	2022-02-02 downloaded from the CCDC.
;
_audit_creation_date             2020-12-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H27 O2 P Se'
_chemical_formula_sum            'C22 H27 O2 P Se'
_chemical_formula_weight         433.36
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H20 N O P'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 '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                   7.4669(2)
_cell_length_b                   17.7087(4)
_cell_length_c                   15.2071(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.347(2)
_cell_angle_gamma                90
_cell_volume                     2010.78(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10869
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      75.7950
_cell_measurement_theta_min      3.8010
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.378
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.245
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.154
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_Laue_measured_fraction_full 0.958
_diffrn_reflns_Laue_measured_fraction_max 0.907
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16220
_diffrn_reflns_point_group_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.907
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.267
_diffrn_reflns_theta_min         3.831
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     25.00 120.00   0.50    0.07    --   47.20  77.00  60.00  190
  2  ω     34.00 120.00   0.50    0.07    --   47.20  48.00 -43.00  172
  3  ω     91.00 176.00   0.50    0.30    --  104.75  15.00-120.00  170
  4  ω     32.00 120.00   0.50    0.07    --   47.20  57.00-180.00  176
  5  ω    -27.00  12.00   0.50    0.07    --   47.20 -19.00-150.00   78
  6  ω    -27.00  12.00   0.50    0.07    --   47.20 -19.00  30.00   78
  7  ω    -27.00  12.00   0.50    0.07    --   47.20 -19.00 -30.00   78
  8  ω     32.00  80.00   0.50    0.30    --  104.75 -61.00-120.00   96
  9  ω     32.00 128.00   0.50    0.30    --  104.75 -77.00 -30.00  192
 10  ω     32.00  80.00   0.50    0.30    --  104.75 -61.00 -30.00   96
 11  ω     -4.00  28.00   0.50    0.07    --  -47.20  19.00  60.00   64
 12  ω    -72.00 -29.00   0.50    0.30    -- -102.00  61.00 120.00   86
 13  ω    -72.00 -29.00   0.50    0.30    -- -102.00  61.00-180.00   86
 14  ω   -112.00 -29.00   0.50    0.30    -- -102.00 125.00-180.00  166
 15  ω     18.00  95.00   0.50    0.07    --   47.20-125.00 -60.00  154
 16  ω     32.00 106.00   0.50    0.30    --  104.75 -96.00 -50.00  148
 17  ω     -4.00  28.00   0.50    0.07    --  -47.20  19.00 150.00   64
 18  ω   -168.00 -90.00   0.50    0.30    -- -102.00 -15.00  60.00  156
 19  ω   -174.00 -88.00   0.50    0.30    -- -102.00 -48.00 168.00  172
 20  ω   -175.00 -80.00   0.50    0.30    -- -102.00 -84.00  45.00  190
 21  ω   -120.00 -74.00   0.50    0.07    --  -47.20-125.00 -90.00   92
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1930137000
_diffrn_orient_matrix_UB_12      -0.0191557000
_diffrn_orient_matrix_UB_13      -0.0287117000
_diffrn_orient_matrix_UB_21      -0.0085761000
_diffrn_orient_matrix_UB_22      0.0736686000
_diffrn_orient_matrix_UB_23      -0.0536478000
_diffrn_orient_matrix_UB_31      0.0727158000
_diffrn_orient_matrix_UB_32      -0.0420186000
_diffrn_orient_matrix_UB_33      -0.0810003000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3605
_reflns_number_total             3834
_reflns_odcompleteness_completeness 94.12
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_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       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.207
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3834
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0552
_refine_ls_restrained_S_all      1.207
_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)+(0.0047P)²+12.2243P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1353
_refine_ls_wR_factor_ref         0.1362
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C6(H6), C2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C3(H3A,H3B), C4(H4A,H4B), C25(H25A,H25B), C24(H24A,H24B),
 C23(H23A,H23B)
2.c Aromatic/amide H refined with riding coordinates:
 C17(H17), C9(H9), C11(H11), C10(H10), C8(H8), C15(H15), C16(H16)
2.d Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C20(H20A,H20B,H20C)
;
_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
Se1 Se 0.33156(7) 0.68032(3) 0.90503(4) 0.03012(17) Uani 1 1 d . . . . .
P1 P 0.53379(15) 0.68120(6) 0.80832(8) 0.0214(3) Uani 1 1 d . . . . .
O21 O 0.2809(4) 0.50109(19) 0.8285(2) 0.0264(7) Uani 1 1 d . . . . .
O19 O 0.7950(4) 0.4941(2) 0.6560(2) 0.0279(7) Uani 1 1 d . . . . .
C12 C 0.4693(6) 0.5594(3) 0.6868(3) 0.0208(9) Uani 1 1 d . . . . .
C13 C 0.5475(6) 0.5023(3) 0.7487(3) 0.0220(10) Uani 1 1 d . . . . .
C14 C 0.7177(6) 0.4711(3) 0.7320(3) 0.0235(10) Uani 1 1 d . . . . .
C18 C 0.4535(6) 0.4767(3) 0.8223(3) 0.0231(10) Uani 1 1 d . . . . .
C7 C 0.4581(6) 0.6368(3) 0.7068(3) 0.0226(10) Uani 1 1 d . . . . .
C17 C 0.5337(7) 0.4282(3) 0.8830(3) 0.0283(11) Uani 1 1 d . . . . .
H17 H 0.472872 0.413613 0.933419 0.034 Uiso 1 1 calc R U . . .
C9 C 0.3123(7) 0.6583(3) 0.5656(3) 0.0304(11) Uani 1 1 d . . . . .
H9 H 0.257525 0.691157 0.526103 0.036 Uiso 1 1 calc R U . . .
C11 C 0.4083(6) 0.5337(3) 0.6055(3) 0.0258(10) Uani 1 1 d . . . . .
H11 H 0.419346 0.482782 0.591710 0.031 Uiso 1 1 calc R U . . .
C5 C 0.8854(6) 0.6504(3) 0.7656(3) 0.0291(11) Uani 1 1 d . . . . .
H5A H 0.998850 0.629103 0.784666 0.035 Uiso 1 1 calc R U . . .
H5B H 0.840430 0.619047 0.718030 0.035 Uiso 1 1 calc R U . . .
C10 C 0.3313(7) 0.5826(3) 0.5445(3) 0.0287(11) Uani 1 1 d . . . . .
H10 H 0.292928 0.564641 0.490055 0.034 Uiso 1 1 calc R U . . .
C8 C 0.3746(7) 0.6846(3) 0.6451(3) 0.0284(11) Uani 1 1 d . . . . .
H8 H 0.361186 0.735470 0.658455 0.034 Uiso 1 1 calc R U . . .
C15 C 0.7963(7) 0.4211(3) 0.7917(3) 0.0296(11) Uani 1 1 d . . . . .
H15 H 0.909002 0.400943 0.780730 0.036 Uiso 1 1 calc R U . . .
C3 C 0.7515(7) 0.7758(3) 0.7093(4) 0.0309(11) Uani 1 1 d . . . . .
H3A H 0.696183 0.755926 0.656309 0.037 Uiso 1 1 calc R U . . .
H3B H 0.786941 0.827444 0.697198 0.037 Uiso 1 1 calc R U . . .
C6 C 0.7528(6) 0.6453(3) 0.8428(3) 0.0249(10) Uani 1 1 d . . . . .
H6 H 0.738610 0.591846 0.857736 0.030 Uiso 1 1 calc R U . . .
C4 C 0.9208(7) 0.7296(3) 0.7289(4) 0.0335(12) Uani 1 1 d . . . . .
H4A H 0.989066 0.724859 0.675158 0.040 Uiso 1 1 calc R U . . .
H4B H 0.993947 0.757220 0.770930 0.040 Uiso 1 1 calc R U . . .
C2 C 0.6102(7) 0.7770(3) 0.7821(3) 0.0276(11) Uani 1 1 d . . . . .
H2 H 0.506727 0.805400 0.760001 0.033 Uiso 1 1 calc R U . . .
C16 C 0.7055(7) 0.4019(3) 0.8671(3) 0.0315(11) Uani 1 1 d . . . . .
H16 H 0.760612 0.370593 0.908214 0.038 Uiso 1 1 calc R U . . .
C25 C 0.8065(7) 0.6880(3) 0.9280(3) 0.0310(11) Uani 1 1 d . . . . .
H25A H 0.717981 0.677050 0.972661 0.037 Uiso 1 1 calc R U . . .
H25B H 0.920167 0.668017 0.948671 0.037 Uiso 1 1 calc R U . . .
C24 C 0.8240(7) 0.7743(3) 0.9198(4) 0.0330(12) Uani 1 1 d . . . . .
H24A H 0.936208 0.785583 0.890820 0.040 Uiso 1 1 calc R U . . .
H24B H 0.830349 0.795610 0.978499 0.040 Uiso 1 1 calc R U . . .
C23 C 0.6707(7) 0.8139(3) 0.8688(4) 0.0332(12) Uani 1 1 d . . . . .
H23A H 0.567680 0.817109 0.907153 0.040 Uiso 1 1 calc R U . . .
H23B H 0.708249 0.865197 0.856009 0.040 Uiso 1 1 calc R U . . .
C22 C 0.1893(7) 0.4877(3) 0.9090(3) 0.0317(11) Uani 1 1 d . . . . .
H22A H 0.073263 0.510940 0.906592 0.048 Uiso 1 1 calc R U . . .
H22B H 0.257078 0.508789 0.956889 0.048 Uiso 1 1 calc R U . . .
H22C H 0.175973 0.434292 0.917720 0.048 Uiso 1 1 calc R U . . .
C20 C 0.9769(7) 0.4723(4) 0.6414(4) 0.0439(15) Uani 1 1 d . . . . .
H20A H 1.018048 0.494005 0.587341 0.066 Uiso 1 1 calc R U . . .
H20B H 0.984435 0.418228 0.637916 0.066 Uiso 1 1 calc R U . . .
H20C H 1.050376 0.489923 0.689185 0.066 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se1 P1 2.1144(13) . ?
P1 C7 1.820(5) . ?
P1 C6 1.828(5) . ?
P1 C2 1.835(5) . ?
O21 C18 1.363(6) . ?
O21 C22 1.426(6) . ?
O19 C14 1.357(6) . ?
O19 C20 1.431(6) . ?
C12 C13 1.498(6) . ?
C12 C7 1.407(7) . ?
C12 C11 1.391(6) . ?
C13 C14 1.410(6) . ?
C13 C18 1.399(7) . ?
C14 C15 1.396(7) . ?
C18 C17 1.394(7) . ?
C7 C8 1.406(7) . ?
C17 H17 0.9300 . ?
C17 C16 1.387(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.386(8) . ?
C9 C8 1.373(7) . ?
C11 H11 0.9300 . ?
C11 C10 1.391(7) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.543(7) . ?
C5 C4 1.533(7) . ?
C10 H10 0.9300 . ?
C8 H8 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.378(8) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.534(7) . ?
C3 C2 1.534(7) . ?
C6 H6 0.9800 . ?
C6 C25 1.551(7) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C2 H2 0.9800 . ?
C2 C23 1.536(7) . ?
C16 H16 0.9300 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C24 1.538(7) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C23 1.548(7) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?

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
C7 P1 Se1 111.57(15) . . ?
C7 P1 C6 111.4(2) . . ?
C7 P1 C2 108.1(2) . . ?
C6 P1 Se1 116.08(17) . . ?
C6 P1 C2 96.0(2) . . ?
C2 P1 Se1 112.46(17) . . ?
C18 O21 C22 117.7(4) . . ?
C14 O19 C20 117.4(4) . . ?
C7 C12 C13 123.0(4) . . ?
C11 C12 C13 117.6(4) . . ?
C11 C12 C7 119.4(4) . . ?
C14 C13 C12 119.9(4) . . ?
C18 C13 C12 121.7(4) . . ?
C18 C13 C14 118.3(4) . . ?
O19 C14 C13 115.2(4) . . ?
O19 C14 C15 124.4(4) . . ?
C15 C14 C13 120.5(5) . . ?
O21 C18 C13 115.6(4) . . ?
O21 C18 C17 123.5(4) . . ?
C17 C18 C13 120.9(5) . . ?
C12 C7 P1 125.9(4) . . ?
C8 C7 P1 116.1(4) . . ?
C8 C7 C12 117.9(4) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 C18 119.0(5) . . ?
C16 C17 H17 120.5 . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C10 119.8(5) . . ?
C12 C11 H11 119.3 . . ?
C12 C11 C10 121.4(5) . . ?
C10 C11 H11 119.3 . . ?
H5A C5 H5B 107.4 . . ?
C6 C5 H5A 108.2 . . ?
C6 C5 H5B 108.2 . . ?
C4 C5 H5A 108.2 . . ?
C4 C5 H5B 108.2 . . ?
C4 C5 C6 116.3(4) . . ?
C9 C10 C11 119.3(5) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
C7 C8 H8 119.0 . . ?
C9 C8 C7 122.0(5) . . ?
C9 C8 H8 119.0 . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.4(5) . . ?
C16 C15 H15 120.3 . . ?
H3A C3 H3B 107.4 . . ?
C4 C3 H3A 108.3 . . ?
C4 C3 H3B 108.3 . . ?
C4 C3 C2 115.9(4) . . ?
C2 C3 H3A 108.3 . . ?
C2 C3 H3B 108.3 . . ?
P1 C6 H6 107.7 . . ?
C5 C6 P1 109.8(3) . . ?
C5 C6 H6 107.7 . . ?
C5 C6 C25 116.3(4) . . ?
C25 C6 P1 107.2(3) . . ?
C25 C6 H6 107.7 . . ?
C5 C4 C3 114.5(4) . . ?
C5 C4 H4A 108.6 . . ?
C5 C4 H4B 108.6 . . ?
C3 C4 H4A 108.6 . . ?
C3 C4 H4B 108.6 . . ?
H4A C4 H4B 107.6 . . ?
P1 C2 H2 107.7 . . ?
C3 C2 P1 111.1(3) . . ?
C3 C2 H2 107.7 . . ?
C3 C2 C23 115.2(4) . . ?
C23 C2 P1 107.3(3) . . ?
C23 C2 H2 107.7 . . ?
C17 C16 H16 119.2 . . ?
C15 C16 C17 121.5(5) . . ?
C15 C16 H16 119.2 . . ?
C6 C25 H25A 108.3 . . ?
C6 C25 H25B 108.3 . . ?
H25A C25 H25B 107.4 . . ?
C24 C25 C6 116.0(4) . . ?
C24 C25 H25A 108.3 . . ?
C24 C25 H25B 108.3 . . ?
C25 C24 H24A 108.4 . . ?
C25 C24 H24B 108.4 . . ?
C25 C24 C23 115.4(4) . . ?
H24A C24 H24B 107.5 . . ?
C23 C24 H24A 108.4 . . ?
C23 C24 H24B 108.4 . . ?
C2 C23 C24 116.7(4) . . ?
C2 C23 H23A 108.1 . . ?
C2 C23 H23B 108.1 . . ?
C24 C23 H23A 108.1 . . ?
C24 C23 H23B 108.1 . . ?
H23A C23 H23B 107.3 . . ?
O21 C22 H22A 109.5 . . ?
O21 C22 H22B 109.5 . . ?
O21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O19 C20 H20A 109.5 . . ?
O19 C20 H20B 109.5 . . ?
O19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Se1 P1 C7 C12 -87.8(4) . . . . ?
Se1 P1 C7 C8 89.4(4) . . . . ?
Se1 P1 C6 C5 -179.4(3) . . . . ?
Se1 P1 C6 C25 -52.2(4) . . . . ?
Se1 P1 C2 C3 -177.8(3) . . . . ?
Se1 P1 C2 C23 55.5(4) . . . . ?
P1 C7 C8 C9 179.6(4) . . . . ?
P1 C6 C25 C24 -60.6(5) . . . . ?
P1 C2 C23 C24 59.5(5) . . . . ?
O21 C18 C17 C16 174.9(4) . . . . ?
O19 C14 C15 C16 179.8(4) . . . . ?
C12 C13 C14 O19 -2.9(6) . . . . ?
C12 C13 C14 C15 176.4(4) . . . . ?
C12 C13 C18 O21 6.5(6) . . . . ?
C12 C13 C18 C17 -174.9(4) . . . . ?
C12 C7 C8 C9 -2.9(7) . . . . ?
C12 C11 C10 C9 -1.0(7) . . . . ?
C13 C12 C7 P1 0.0(6) . . . . ?
C13 C12 C7 C8 -177.2(4) . . . . ?
C13 C12 C11 C10 179.0(4) . . . . ?
C13 C14 C15 C16 0.6(7) . . . . ?
C13 C18 C17 C16 -3.6(7) . . . . ?
C14 C13 C18 O21 -171.4(4) . . . . ?
C14 C13 C18 C17 7.2(7) . . . . ?
C14 C15 C16 C17 3.2(8) . . . . ?
C18 C13 C14 O19 175.0(4) . . . . ?
C18 C13 C14 C15 -5.7(7) . . . . ?
C18 C17 C16 C15 -1.7(7) . . . . ?
C7 P1 C6 C5 51.4(4) . . . . ?
C7 P1 C6 C25 178.6(3) . . . . ?
C7 P1 C2 C3 -54.2(4) . . . . ?
C7 P1 C2 C23 179.1(3) . . . . ?
C7 C12 C13 C14 -106.3(5) . . . . ?
C7 C12 C13 C18 75.9(6) . . . . ?
C7 C12 C11 C10 -2.0(7) . . . . ?
C11 C12 C13 C14 72.6(6) . . . . ?
C11 C12 C13 C18 -105.2(5) . . . . ?
C11 C12 C7 P1 -178.9(3) . . . . ?
C11 C12 C7 C8 3.9(7) . . . . ?
C5 C6 C25 C24 62.7(6) . . . . ?
C10 C9 C8 C7 -0.1(8) . . . . ?
C8 C9 C10 C11 2.1(7) . . . . ?
C3 C2 C23 C24 -64.7(6) . . . . ?
C6 P1 C7 C12 43.7(5) . . . . ?
C6 P1 C7 C8 -139.1(4) . . . . ?
C6 P1 C2 C3 60.7(4) . . . . ?
C6 P1 C2 C23 -66.0(4) . . . . ?
C6 C5 C4 C3 -48.8(6) . . . . ?
C6 C25 C24 C23 45.2(7) . . . . ?
C4 C5 C6 P1 60.4(5) . . . . ?
C4 C5 C6 C25 -61.6(6) . . . . ?
C4 C3 C2 P1 -58.7(5) . . . . ?
C4 C3 C2 C23 63.5(6) . . . . ?
C2 P1 C7 C12 148.0(4) . . . . ?
C2 P1 C7 C8 -34.8(4) . . . . ?
C2 P1 C6 C5 -60.8(4) . . . . ?
C2 P1 C6 C25 66.5(4) . . . . ?
C2 C3 C4 C5 47.6(6) . . . . ?
C25 C24 C23 C2 -45.0(7) . . . . ?
C22 O21 C18 C13 -169.4(4) . . . . ?
C22 O21 C18 C17 12.0(6) . . . . ?
C20 O19 C14 C13 171.8(4) . . . . ?
C20 O19 C14 C15 -7.4(7) . . . . ?

_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 3.435
_oxdiff_exptl_absorpt_empirical_full_min 0.525
####################################################################### 
# 
# 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_cm_uj18_lt_auto
_database_code_depnum_ccdc_archive 'CCDC 2120402'
loop_
_audit_author_name
_audit_author_address
'Frederick Malan'
;University of Pretoria
South Africa
;
_audit_update_record             
;
2021-11-05 deposited with the CCDC.	2022-02-02 downloaded from the CCDC.
;
_audit_creation_date             2021-10-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H50 Cl O7 P2 Rh, C6 H14'
_chemical_formula_sum            'C51 H64 Cl O7 P2 Rh'
_chemical_formula_weight         989.32
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H20 N4 O7 Rh Cl'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh 0.0927 3.6045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   12.1330(2)
_cell_length_b                   12.3022(2)
_cell_length_c                   16.7869(3)
_cell_angle_alpha                81.1970(10)
_cell_angle_beta                 87.7150(10)
_cell_angle_gamma                72.921(2)
_cell_volume                     2366.91(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    37023
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      78.7250
_cell_measurement_theta_min      2.6500
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.483
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71609
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.97a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             1036
_exptl_crystal_size_max          0.178
_exptl_crystal_size_mid          0.145
_exptl_crystal_size_min          0.124
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_Laue_measured_fraction_full 0.999
_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       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            55295
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.128
_diffrn_reflns_theta_min         2.664
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -83.00   2.00   0.50    0.22    --  -46.95 104.00-157.00  170
  2  ω      2.00  83.00   0.50    0.22    --   46.95-104.00 101.00  162
  3  ω   -175.00 -85.00   0.50    1.00    -- -102.00-104.00 101.00  180
  4  ω     89.00 178.00   0.50    1.00    --  110.25 104.00-157.00  178
  5  ω     38.00 107.00   0.50    1.00    --  110.25-104.00 101.00  138
  6  ω   -119.00 -74.00   0.50    0.22    --  -46.95-125.00 -90.00   90
  7  ω   -119.00 -74.00   0.50    0.22    --  -46.95-125.00 150.00   90
  8  ω     -5.00  29.00   0.50    0.22    --  -46.95  19.00-150.00   68
  9  ω    -33.00  26.00   0.50    0.22    --  -46.95  37.00  60.00  118
 10  ω     -5.00  29.00   0.50    0.22    --  -46.95  19.00   0.00   68
 11  ω    -26.00  41.00   0.50    0.22    --   46.95 -37.00-180.00  134
 12  ω    -27.00  13.00   0.50    0.22    --   46.95 -19.00-150.00   80
 13  ω     18.00  95.00   0.50    0.22    --   46.95-125.00  60.00  154
 14  ω    -27.00  13.00   0.50    0.22    --   46.95 -19.00  60.00   80
 15  ω   -122.00 -29.00   0.50    1.00    -- -102.00 139.00-103.73  186
 16  ω   -174.00 -88.00   0.50    1.00    -- -102.00 -54.00-172.64  172
 17  ω   -174.00 -88.00   0.50    1.00    -- -102.00 -50.00 142.38  172
 18  ω   -119.00 -29.00   0.50    1.00    -- -102.00 135.00  28.58  180
 19  ω   -126.00 -29.00   0.50    1.00    -- -102.00 144.00 -48.25  194
 20  ω   -119.00 -29.00   0.50    1.00    -- -102.00 135.00-168.44  180
 21  ω   -174.00 -89.00   0.50    1.00    -- -102.00 -45.00-150.00  170
 22  ω   -127.00 -29.00   0.50    1.00    -- -102.00 146.00 121.86  196
 23  ω   -106.00 -29.00   0.50    1.00    -- -102.00 104.00-157.00  154
 24  ω     38.00 111.00   0.50    1.00    --  110.25-125.00  90.00  146
 25  ω     38.00 111.00   0.50    1.00    --  110.25-125.00-150.00  146
 26  ω     38.00 111.00   0.50    1.00    --  110.25-125.00  30.00  146
 27  ω     98.00 178.00   0.50    1.00    --  110.25  30.00 120.00  160
 28  ω     38.00 111.00   0.50    1.00    --  110.25-125.00 150.00  146
 29  ω     88.00 178.00   0.50    1.00    --  110.25  77.00  60.00  180
 30  ω     79.00 178.00   0.50    1.00    --  110.25 125.00-120.00  198
 31  ω     38.00 106.00   0.50    1.00    --  110.25 -94.00 -60.00  136
 32  ω     38.00 111.00   0.50    1.00    --  110.25-125.00 -90.00  146
 33  ω     38.00 111.00   0.50    1.00    --  110.25-125.00  60.00  146
 34  ω     38.00  80.00   0.50    1.00    --  110.25 -61.00   0.00   84
 35  ω     79.00 178.00   0.50    1.00    --  110.25 125.00  30.00  198
 36  ω     38.00 111.00   0.50    1.00    --  110.25-125.00 120.00  146
 37  ω     38.00 111.00   0.50    1.00    --  110.25-125.00-180.00  146
 38  ω     38.00  80.00   0.50    1.00    --  110.25 -61.00  90.00   84
 39  ω     97.00 175.00   0.50    1.00    --  110.25  15.00-180.00  156
 40  ω     98.00 178.00   0.50    1.00    --  110.25  45.00-150.00  160
 41  ω     38.00  80.00   0.50    1.00    --  110.25 -61.00 -60.00   84
 42  ω     38.00 111.00   0.50    1.00    --  110.25-125.00-120.00  146
 43  ω     98.00 178.00   0.50    1.00    --  110.25  30.00   0.00  160
 44  ω     38.00 111.00   0.50    1.00    --  110.25-125.00   0.00  146
 45  ω     98.00 178.00   0.50    1.00    --  110.25  45.00  30.00  160
 46  ω     38.00 111.00   0.50    1.00    --  110.25-125.00 -60.00  146
 47  ω     38.00  80.00   0.50    1.00    --  110.25 -61.00 -30.00   84
 48  ω     -5.00  29.00   0.50    0.22    --  -46.95  19.00-180.00   68
 49  ω     24.00 119.00   0.50    0.22    --   46.95  77.00-180.00  190
 50  ω     32.00 118.00   0.50    0.22    --   46.95  57.00 -90.00  172
 51  ω     32.00 118.00   0.50    0.22    --   46.95  57.00  30.00  172
 52  ω     32.00 118.00   0.50    0.22    --   46.95  57.00 150.00  172
 53  ω     24.00 119.00   0.50    0.22    --   46.95  77.00  60.00  190
 54  ω     24.00 119.00   0.50    0.22    --   46.95  77.00 -90.00  190
 55  ω     24.00 113.00   0.50    0.22    --   46.95  77.00   0.00  178
 56  ω     24.00 119.00   0.50    0.22    --   46.95  77.00 -60.00  190
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0670730000
_diffrn_orient_matrix_UB_12      -0.0207215000
_diffrn_orient_matrix_UB_13      -0.0788163000
_diffrn_orient_matrix_UB_21      0.0752720000
_diffrn_orient_matrix_UB_22      -0.1169644000
_diffrn_orient_matrix_UB_23      0.0421557000
_diffrn_orient_matrix_UB_31      -0.0864858000
_diffrn_orient_matrix_UB_32      -0.0586172000
_diffrn_orient_matrix_UB_33      -0.0252024000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8670
_reflns_number_total             9288
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_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       'CrysAlisPro 1.171.41.97a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.97a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.97a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.450
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         9288
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0417
_refine_ls_restrained_S_all      1.042
_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)+(0.0558P)²+3.3012P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1006
_refine_ls_wR_factor_ref         0.1024
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C7(H7A,H7B), C33(H33A,H33B), C36(H36A,H36B), C57(H57A,H57B),
 C60(H60A,H60B), C61(H61A,H61B), C62(H62A,H62B)
2.b Aromatic/amide H refined with riding coordinates:
 C48(H48), C16(H16), C13(H13), C45(H45), C42(H42), C49(H49), C15(H15),
 C41(H41), C19(H19), C22(H22), C23(H23), C14(H14), C21(H21), C46(H46), C47(H47),
  C40(H40), C20(H20), C39(H39)
2.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C25(H25A,H25B,H25C), C51(H51A,H51B,H51C), C27(H27A,H27B,
 H27C), C53(H53A,H53B,H53C), C28(H28A,H28B,H28C), C52(H52A,H52B,H52C), C54(H54A,
 H54B,H54C), C59(H59A,H59B,H59C), C63(H63A,H63B,H63C)
;
_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 0.68784(2) 0.43740(2) 0.74613(2) 0.02088(7) Uani 1 1 d . . . . .
Cl2 Cl 0.85723(5) 0.46793(5) 0.68572(4) 0.02709(14) Uani 1 1 d . . . . .
P2 P 0.63999(5) 0.62557(5) 0.77393(4) 0.01974(13) Uani 1 1 d . . . . .
P1 P 0.73208(5) 0.27437(5) 0.68457(4) 0.02133(14) Uani 1 1 d . . . . .
O50 O 0.52575(16) 0.17844(16) 0.56663(12) 0.0260(4) Uani 1 1 d . . . . .
O3 O 0.53256(15) 0.84262(15) 0.68675(11) 0.0234(4) Uani 1 1 d . . . . .
O29 O 0.70695(16) 0.20831(15) 0.53674(11) 0.0250(4) Uani 1 1 d . . . . .
O35 O 0.52656(15) 0.22792(16) 0.69644(11) 0.0243(4) Uani 1 1 d . . . . .
O24 O 0.34475(15) 0.83328(16) 0.72025(12) 0.0258(4) Uani 1 1 d . . . . .
O9 O 0.41491(15) 0.65423(16) 0.80094(11) 0.0249(4) Uani 1 1 d . . . . .
O55 O 0.4891(2) 0.3879(2) 0.83665(16) 0.0467(6) Uani 1 1 d . . . . .
C10 C 0.4719(2) 0.6823(2) 0.65961(16) 0.0237(5) Uani 1 1 d . . . . .
H10A H 0.440868 0.719402 0.605321 0.028 Uiso 1 1 calc R U . . .
H10B H 0.497498 0.598051 0.659792 0.028 Uiso 1 1 calc R U . . .
C26 C 0.6565(2) 0.7179(2) 0.60655(16) 0.0267(6) Uani 1 1 d . . . . .
H26A H 0.721093 0.745225 0.619006 0.040 Uiso 1 1 calc R U . . .
H26B H 0.615005 0.767002 0.559013 0.040 Uiso 1 1 calc R U . . .
H26C H 0.685835 0.638530 0.595613 0.040 Uiso 1 1 calc R U . . .
C34 C 0.6482(2) 0.1257(2) 0.56806(17) 0.0257(5) Uani 1 1 d . . . . .
C25 C 0.5183(2) 0.6295(3) 0.92219(17) 0.0298(6) Uani 1 1 d . . . . .
H25A H 0.542828 0.545694 0.924988 0.045 Uiso 1 1 calc R U . . .
H25B H 0.443609 0.653779 0.948796 0.045 Uiso 1 1 calc R U . . .
H25C H 0.575664 0.653146 0.949344 0.045 Uiso 1 1 calc R U . . .
C51 C 0.6521(2) 0.1125(2) 0.79868(17) 0.0281(6) Uani 1 1 d . . . . .
H51A H 0.727475 0.055923 0.810667 0.042 Uiso 1 1 calc R U . . .
H51B H 0.591323 0.074515 0.809392 0.042 Uiso 1 1 calc R U . . .
H51C H 0.640490 0.172818 0.832819 0.042 Uiso 1 1 calc R U . . .
C48 C 0.9857(3) 0.1968(3) 0.4215(2) 0.0380(7) Uani 1 1 d . . . . .
H48 H 0.972161 0.163872 0.376574 0.046 Uiso 1 1 calc R U . . .
C7 C 0.4768(2) 0.8154(2) 0.82704(17) 0.0263(6) Uani 1 1 d . . . . .
H7A H 0.544792 0.837381 0.841465 0.032 Uiso 1 1 calc R U . . .
H7B H 0.414121 0.843423 0.865098 0.032 Uiso 1 1 calc R U . . .
C6 C 0.5075(2) 0.6850(2) 0.83494(16) 0.0241(5) Uani 1 1 d . . . . .
C32 C 0.6472(2) 0.1659(2) 0.71053(16) 0.0242(5) Uani 1 1 d . . . . .
C16 C 0.7745(2) 0.7767(2) 0.76896(16) 0.0250(5) Uani 1 1 d . . . . .
H16 H 0.723382 0.821094 0.726774 0.030 Uiso 1 1 calc R U . . .
C11 C 0.3777(2) 0.7119(2) 0.72181(17) 0.0248(5) Uani 1 1 d . . . . .
C33 C 0.6836(2) 0.0749(2) 0.65475(17) 0.0252(5) Uani 1 1 d . . . . .
H33A H 0.768359 0.040770 0.657731 0.030 Uiso 1 1 calc R U . . .
H33B H 0.647692 0.012856 0.672919 0.030 Uiso 1 1 calc R U . . .
C36 C 0.5507(2) 0.3601(2) 0.57915(16) 0.0246(5) Uani 1 1 d . . . . .
H36A H 0.531788 0.422499 0.612769 0.030 Uiso 1 1 calc R U . . .
H36B H 0.520146 0.393641 0.524190 0.030 Uiso 1 1 calc R U . . .
C12 C 0.8306(2) 0.6120(2) 0.87346(16) 0.0247(5) Uani 1 1 d . . . . .
C27 C 0.2715(2) 0.6800(3) 0.70406(19) 0.0321(6) Uani 1 1 d . . . . .
H27A H 0.211476 0.706809 0.743340 0.048 Uiso 1 1 calc R U . . .
H27B H 0.290293 0.596302 0.707671 0.048 Uiso 1 1 calc R U . . .
H27C H 0.243450 0.716233 0.649619 0.048 Uiso 1 1 calc R U . . .
C30 C 0.6821(2) 0.3095(2) 0.57539(16) 0.0242(5) Uani 1 1 d . . . . .
C8 C 0.4382(2) 0.8718(2) 0.74156(17) 0.0254(5) Uani 1 1 d . . . . .
C53 C 0.3633(2) 0.3129(3) 0.61395(18) 0.0297(6) Uani 1 1 d . . . . .
H53A H 0.335569 0.345903 0.558958 0.045 Uiso 1 1 calc R U . . .
H53B H 0.338304 0.371997 0.649256 0.045 Uiso 1 1 calc R U . . .
H53C H 0.331750 0.248986 0.633510 0.045 Uiso 1 1 calc R U . . .
C37 C 0.4933(2) 0.2693(2) 0.61414(16) 0.0247(5) Uani 1 1 d . . . . .
C13 C 0.9208(3) 0.6521(3) 0.89273(19) 0.0344(7) Uani 1 1 d . . . . .
H13 H 0.970945 0.610360 0.936175 0.041 Uiso 1 1 calc R U . . .
C43 C 0.8815(2) 0.1804(2) 0.70272(17) 0.0249(5) Uani 1 1 d . . . . .
C45 C 1.0301(3) 0.2891(3) 0.5524(2) 0.0346(7) Uani 1 1 d . . . . .
H45 H 1.047312 0.320244 0.597127 0.041 Uiso 1 1 calc R U . . .
C28 C 0.3949(2) 1.0011(2) 0.7300(2) 0.0317(6) Uani 1 1 d . . . . .
H28A H 0.455571 1.031932 0.745351 0.048 Uiso 1 1 calc R U . . .
H28B H 0.327003 1.025534 0.763731 0.048 Uiso 1 1 calc R U . . .
H28C H 0.374062 1.030131 0.673225 0.048 Uiso 1 1 calc R U . . .
C42 C 0.8979(2) 0.1388(2) 0.78506(18) 0.0286(6) Uani 1 1 d . . . . .
H42 H 0.839809 0.170260 0.821668 0.034 Uiso 1 1 calc R U . . .
C17 C 0.7556(2) 0.6757(2) 0.80963(16) 0.0222(5) Uani 1 1 d . . . . .
C52 C 0.7319(2) 0.3949(2) 0.52260(17) 0.0276(6) Uani 1 1 d . . . . .
H52A H 0.717839 0.464768 0.547518 0.041 Uiso 1 1 calc R U . . .
H52B H 0.695032 0.414406 0.469344 0.041 Uiso 1 1 calc R U . . .
H52C H 0.815146 0.360821 0.516820 0.041 Uiso 1 1 calc R U . . .
C49 C 0.9631(2) 0.1497(3) 0.4991(2) 0.0337(6) Uani 1 1 d . . . . .
H49 H 0.932529 0.086021 0.506801 0.040 Uiso 1 1 calc R U . . .
C4 C 0.5755(2) 0.7227(2) 0.67750(16) 0.0225(5) Uani 1 1 d . . . . .
C54 C 0.6724(3) 0.0373(2) 0.51188(19) 0.0324(6) Uani 1 1 d . . . . .
H54A H 0.627437 -0.016680 0.528383 0.049 Uiso 1 1 calc R U . . .
H54B H 0.754755 -0.004628 0.513870 0.049 Uiso 1 1 calc R U . . .
H54C H 0.650784 0.075711 0.456770 0.049 Uiso 1 1 calc R U . . .
C15 C 0.8660(2) 0.8136(2) 0.78869(18) 0.0286(6) Uani 1 1 d . . . . .
H15 H 0.877892 0.881784 0.759696 0.034 Uiso 1 1 calc R U . . .
C18 C 0.8180(2) 0.5062(2) 0.92657(17) 0.0262(6) Uani 1 1 d . . . . .
C56 C 0.5640(3) 0.4080(2) 0.79989(18) 0.0297(6) Uani 1 1 d . . . . .
C44 C 0.9852(2) 0.1956(2) 0.56529(19) 0.0300(6) Uani 1 1 d . . . . .
C41 C 0.9960(3) 0.0531(3) 0.8154(2) 0.0343(6) Uani 1 1 d . . . . .
H41 H 1.004229 0.025982 0.871556 0.041 Uiso 1 1 calc R U . . .
C19 C 0.8541(3) 0.3979(3) 0.90387(18) 0.0336(6) Uani 1 1 d . . . . .
H19 H 0.884199 0.388544 0.851423 0.040 Uiso 1 1 calc R U . . .
C22 C 0.7681(3) 0.4220(3) 1.05791(19) 0.0381(7) Uani 1 1 d . . . . .
H22 H 0.738538 0.430951 1.110533 0.046 Uiso 1 1 calc R U . . .
C38 C 0.9737(2) 0.1427(2) 0.65022(18) 0.0286(6) Uani 1 1 d . . . . .
C23 C 0.7777(3) 0.5167(3) 1.00498(18) 0.0327(6) Uani 1 1 d . . . . .
H23 H 0.756489 0.590118 1.022227 0.039 Uiso 1 1 calc R U . . .
C14 C 0.9398(3) 0.7507(3) 0.8507(2) 0.0359(7) Uani 1 1 d . . . . .
H14 H 1.003161 0.774929 0.864328 0.043 Uiso 1 1 calc R U . . .
C21 C 0.8014(3) 0.3154(3) 1.0343(2) 0.0386(7) Uani 1 1 d . . . . .
H21 H 0.793715 0.250439 1.070186 0.046 Uiso 1 1 calc R U . . .
C46 C 1.0499(3) 0.3369(3) 0.4748(2) 0.0405(7) Uani 1 1 d . . . . .
H46 H 1.078946 0.401578 0.466677 0.049 Uiso 1 1 calc R U . . .
C47 C 1.0275(3) 0.2907(3) 0.4093(2) 0.0407(7) Uani 1 1 d . . . . .
H47 H 1.040829 0.323572 0.356188 0.049 Uiso 1 1 calc R U . . .
C40 C 1.0811(3) 0.0082(3) 0.7626(2) 0.0375(7) Uani 1 1 d . . . . .
H40 H 1.146093 -0.054291 0.781443 0.045 Uiso 1 1 calc R U . . .
C20 C 0.8463(3) 0.3024(3) 0.9581(2) 0.0407(7) Uani 1 1 d . . . . .
H20 H 0.871974 0.227993 0.942523 0.049 Uiso 1 1 calc R U . . .
C39 C 1.0709(3) 0.0550(3) 0.6822(2) 0.0360(7) Uani 1 1 d . . . . .
H39 H 1.132310 0.026620 0.646940 0.043 Uiso 1 1 calc R U . . .
C57 C 0.2079(5) 0.2231(5) 0.8883(3) 0.0787(15) Uani 1 1 d . . . . .
H57A H 0.174401 0.170466 0.865027 0.094 Uiso 1 1 calc R U . . .
H57B H 0.150069 0.266587 0.923908 0.094 Uiso 1 1 calc R U . . .
C59 C 0.1411(4) 0.3853(9) 0.7775(4) 0.148(4) Uani 1 1 d . . . . .
H59A H 0.166038 0.426221 0.728658 0.222 Uiso 1 1 calc R U . . .
H59B H 0.098702 0.440965 0.812082 0.222 Uiso 1 1 calc R U . . .
H59C H 0.090967 0.342001 0.762683 0.222 Uiso 1 1 calc R U . . .
C60 C 0.2440(6) 0.3046(7) 0.8218(4) 0.114(2) Uani 1 1 d . . . . .
H60A H 0.286981 0.348881 0.845712 0.136 Uiso 1 1 calc R U . . .
H60B H 0.295693 0.259687 0.783771 0.136 Uiso 1 1 calc R U . . .
C63 C 0.2283(8) -0.0051(8) 0.9943(4) 0.128(3) Uani 1 1 d . . . . .
H63A H 0.260464 -0.048397 0.950150 0.192 Uiso 1 1 calc R U . . .
H63B H 0.149623 0.043017 0.980301 0.192 Uiso 1 1 calc R U . . .
H63C H 0.226908 -0.058884 1.043596 0.192 Uiso 1 1 calc R U . . .
C61 C 0.3250(6) 0.1519(7) 0.9377(6) 0.132(3) Uani 1 1 d . . . . .
H61A H 0.380131 0.107107 0.901290 0.159 Uiso 1 1 calc R U . . .
H61B H 0.360498 0.206860 0.955940 0.159 Uiso 1 1 calc R U . . .
C62 C 0.3048(9) 0.0729(9) 1.0084(4) 0.138(3) Uani 1 1 d . . . . .
H62A H 0.268278 0.119289 1.050863 0.166 Uiso 1 1 calc R U . . .
H62B H 0.380635 0.022464 1.029492 0.166 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 Cl2 2.3589(6) . ?
Rh1 P2 2.3310(6) . ?
Rh1 P1 2.3100(7) . ?
Rh1 C56 1.821(3) . ?
P2 C6 1.891(3) . ?
P2 C17 1.842(3) . ?
P2 C4 1.903(3) . ?
P1 C32 1.904(3) . ?
P1 C30 1.899(3) . ?
P1 C43 1.850(3) . ?
O50 C34 1.435(3) . ?
O50 C37 1.425(3) . ?
O3 C8 1.436(3) . ?
O3 C4 1.444(3) . ?
O29 C34 1.431(3) . ?
O29 C30 1.439(3) . ?
O35 C32 1.448(3) . ?
O35 C37 1.428(3) . ?
O24 C11 1.425(3) . ?
O24 C8 1.427(3) . ?
O9 C6 1.448(3) . ?
O9 C11 1.429(3) . ?
O55 C56 1.144(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.519(4) . ?
C10 C4 1.535(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 C4 1.511(4) . ?
C34 C33 1.519(4) . ?
C34 C54 1.504(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 C6 1.512(4) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C51 C32 1.520(4) . ?
C48 H48 0.9500 . ?
C48 C49 1.394(5) . ?
C48 C47 1.377(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C6 1.522(4) . ?
C7 C8 1.522(4) . ?
C32 C33 1.523(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.399(4) . ?
C16 C15 1.385(4) . ?
C11 C27 1.506(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C30 1.534(4) . ?
C36 C37 1.516(4) . ?
C12 C13 1.393(4) . ?
C12 C17 1.412(4) . ?
C12 C18 1.504(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C30 C52 1.517(4) . ?
C8 C28 1.507(4) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C53 C37 1.509(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.382(4) . ?
C43 C42 1.399(4) . ?
C43 C38 1.409(4) . ?
C45 H45 0.9500 . ?
C45 C44 1.397(4) . ?
C45 C46 1.386(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C42 H42 0.9500 . ?
C42 C41 1.391(4) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C49 H49 0.9500 . ?
C49 C44 1.389(4) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C15 H15 0.9500 . ?
C15 C14 1.380(4) . ?
C18 C19 1.382(4) . ?
C18 C23 1.397(4) . ?
C44 C38 1.493(4) . ?
C41 H41 0.9500 . ?
C41 C40 1.377(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.396(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.384(4) . ?
C22 C21 1.370(5) . ?
C38 C39 1.403(4) . ?
C23 H23 0.9500 . ?
C14 H14 0.9500 . ?
C21 H21 0.9500 . ?
C21 C20 1.384(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.383(5) . ?
C47 H47 0.9500 . ?
C40 H40 0.9500 . ?
C40 C39 1.380(5) . ?
C20 H20 0.9500 . ?
C39 H39 0.9500 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C60 1.523(9) . ?
C57 C61 1.617(11) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C59 C60 1.489(9) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C63 C62 1.566(11) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.475(11) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Rh1 Cl2 87.23(2) . . ?
P1 Rh1 Cl2 85.87(2) . . ?
P1 Rh1 P2 165.18(2) . . ?
C56 Rh1 Cl2 175.43(10) . . ?
C56 Rh1 P2 93.50(9) . . ?
C56 Rh1 P1 94.42(9) . . ?
C6 P2 Rh1 120.65(9) . . ?
C6 P2 C4 92.86(12) . . ?
C17 P2 Rh1 117.92(8) . . ?
C17 P2 C6 106.65(12) . . ?
C17 P2 C4 108.86(12) . . ?
C4 P2 Rh1 106.55(8) . . ?
C32 P1 Rh1 120.00(9) . . ?
C30 P1 Rh1 111.50(8) . . ?
C30 P1 C32 92.79(12) . . ?
C43 P1 Rh1 114.15(9) . . ?
C43 P1 C32 101.00(12) . . ?
C43 P1 C30 115.58(12) . . ?
C37 O50 C34 111.7(2) . . ?
C8 O3 C4 115.9(2) . . ?
C34 O29 C30 116.0(2) . . ?
C37 O35 C32 115.83(19) . . ?
C11 O24 C8 111.91(19) . . ?
C11 O9 C6 115.7(2) . . ?
H10A C10 H10B 108.0 . . ?
C11 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
C11 C10 C4 111.1(2) . . ?
C4 C10 H10A 109.4 . . ?
C4 C10 H10B 109.4 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C4 C26 H26A 109.5 . . ?
C4 C26 H26B 109.5 . . ?
C4 C26 H26C 109.5 . . ?
O50 C34 C33 107.7(2) . . ?
O50 C34 C54 106.8(2) . . ?
O29 C34 O50 110.5(2) . . ?
O29 C34 C33 111.2(2) . . ?
O29 C34 C54 107.1(2) . . ?
C54 C34 C33 113.5(2) . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C6 C25 H25A 109.5 . . ?
C6 C25 H25B 109.5 . . ?
C6 C25 H25C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C32 C51 H51A 109.5 . . ?
C32 C51 H51B 109.5 . . ?
C32 C51 H51C 109.5 . . ?
C49 C48 H48 119.7 . . ?
C47 C48 H48 119.7 . . ?
C47 C48 C49 120.6(3) . . ?
H7A C7 H7B 108.0 . . ?
C6 C7 H7A 109.4 . . ?
C6 C7 H7B 109.4 . . ?
C6 C7 C8 111.2(2) . . ?
C8 C7 H7A 109.4 . . ?
C8 C7 H7B 109.4 . . ?
O9 C6 P2 105.90(17) . . ?
O9 C6 C25 106.2(2) . . ?
O9 C6 C7 109.0(2) . . ?
C25 C6 P2 112.80(19) . . ?
C25 C6 C7 111.7(2) . . ?
C7 C6 P2 110.91(18) . . ?
O35 C32 P1 107.13(16) . . ?
O35 C32 C51 104.0(2) . . ?
O35 C32 C33 109.0(2) . . ?
C51 C32 P1 115.14(19) . . ?
C51 C32 C33 112.0(2) . . ?
C33 C32 P1 109.29(18) . . ?
C17 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
C15 C16 C17 121.6(3) . . ?
O24 C11 O9 110.4(2) . . ?
O24 C11 C10 107.5(2) . . ?
O24 C11 C27 107.4(2) . . ?
O9 C11 C10 112.2(2) . . ?
O9 C11 C27 106.3(2) . . ?
C27 C11 C10 113.0(2) . . ?
C34 C33 C32 111.5(2) . . ?
C34 C33 H33A 109.3 . . ?
C34 C33 H33B 109.3 . . ?
C32 C33 H33A 109.3 . . ?
C32 C33 H33B 109.3 . . ?
H33A C33 H33B 108.0 . . ?
H36A C36 H36B 108.0 . . ?
C30 C36 H36A 109.3 . . ?
C30 C36 H36B 109.3 . . ?
C37 C36 H36A 109.3 . . ?
C37 C36 H36B 109.3 . . ?
C37 C36 C30 111.5(2) . . ?
C13 C12 C17 118.4(3) . . ?
C13 C12 C18 116.1(2) . . ?
C17 C12 C18 125.4(2) . . ?
C11 C27 H27A 109.5 . . ?
C11 C27 H27B 109.5 . . ?
C11 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O29 C30 P1 112.11(17) . . ?
O29 C30 C36 108.2(2) . . ?
O29 C30 C52 107.1(2) . . ?
C36 C30 P1 104.94(18) . . ?
C52 C30 P1 115.17(19) . . ?
C52 C30 C36 109.2(2) . . ?
O3 C8 C7 110.1(2) . . ?
O3 C8 C28 106.2(2) . . ?
O24 C8 O3 110.8(2) . . ?
O24 C8 C7 108.4(2) . . ?
O24 C8 C28 106.3(2) . . ?
C28 C8 C7 114.9(2) . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C37 C53 H53A 109.5 . . ?
C37 C53 H53B 109.5 . . ?
C37 C53 H53C 109.5 . . ?
O50 C37 O35 111.0(2) . . ?
O50 C37 C36 108.1(2) . . ?
O50 C37 C53 107.6(2) . . ?
O35 C37 C36 110.6(2) . . ?
O35 C37 C53 105.8(2) . . ?
C53 C37 C36 113.6(2) . . ?
C12 C13 H13 118.9 . . ?
C14 C13 C12 122.1(3) . . ?
C14 C13 H13 118.9 . . ?
C42 C43 P1 109.6(2) . . ?
C42 C43 C38 118.1(3) . . ?
C38 C43 P1 132.3(2) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 H45 119.7 . . ?
C46 C45 C44 120.6(3) . . ?
C8 C28 H28A 109.5 . . ?
C8 C28 H28B 109.5 . . ?
C8 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C43 C42 H42 118.7 . . ?
C41 C42 C43 122.5(3) . . ?
C41 C42 H42 118.7 . . ?
C16 C17 P2 119.0(2) . . ?
C16 C17 C12 118.6(2) . . ?
C12 C17 P2 122.3(2) . . ?
C30 C52 H52A 109.5 . . ?
C30 C52 H52B 109.5 . . ?
C30 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C48 C49 H49 120.0 . . ?
C44 C49 C48 120.1(3) . . ?
C44 C49 H49 120.0 . . ?
O3 C4 P2 113.34(17) . . ?
O3 C4 C10 107.8(2) . . ?
O3 C4 C26 105.6(2) . . ?
C10 C4 P2 104.02(17) . . ?
C26 C4 P2 115.06(18) . . ?
C26 C4 C10 110.9(2) . . ?
C34 C54 H54A 109.5 . . ?
C34 C54 H54B 109.5 . . ?
C34 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C16 C15 H15 120.2 . . ?
C14 C15 C16 119.7(3) . . ?
C14 C15 H15 120.2 . . ?
C19 C18 C12 123.0(3) . . ?
C19 C18 C23 118.7(3) . . ?
C23 C18 C12 118.1(3) . . ?
O55 C56 Rh1 177.0(3) . . ?
C45 C44 C38 118.1(3) . . ?
C49 C44 C45 118.8(3) . . ?
C49 C44 C38 122.9(3) . . ?
C42 C41 H41 120.5 . . ?
C40 C41 C42 118.9(3) . . ?
C40 C41 H41 120.5 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 119.9(3) . . ?
C20 C19 H19 120.0 . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C23 119.9(3) . . ?
C43 C38 C44 126.4(3) . . ?
C39 C38 C43 117.8(3) . . ?
C39 C38 C44 115.4(3) . . ?
C18 C23 H23 119.5 . . ?
C22 C23 C18 121.1(3) . . ?
C22 C23 H23 119.5 . . ?
C13 C14 H14 120.2 . . ?
C15 C14 C13 119.5(3) . . ?
C15 C14 H14 120.2 . . ?
C22 C21 H21 120.0 . . ?
C22 C21 C20 119.9(3) . . ?
C20 C21 H21 120.0 . . ?
C45 C46 H46 119.9 . . ?
C47 C46 C45 120.1(3) . . ?
C47 C46 H46 119.9 . . ?
C48 C47 C46 119.7(3) . . ?
C48 C47 H47 120.1 . . ?
C46 C47 H47 120.1 . . ?
C41 C40 H40 120.4 . . ?
C41 C40 C39 119.3(3) . . ?
C39 C40 H40 120.4 . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.4(3) . . ?
C21 C20 H20 119.8 . . ?
C38 C39 H39 118.6 . . ?
C40 C39 C38 122.8(3) . . ?
C40 C39 H39 118.6 . . ?
H57A C57 H57B 108.8 . . ?
C60 C57 H57A 110.7 . . ?
C60 C57 H57B 110.7 . . ?
C60 C57 C61 105.2(6) . . ?
C61 C57 H57A 110.7 . . ?
C61 C57 H57B 110.7 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C60 C59 H59A 109.5 . . ?
C60 C59 H59B 109.5 . . ?
C60 C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C59 C60 C57 110.6(6) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 108.1 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
C57 C61 H61A 109.0 . . ?
C57 C61 H61B 109.0 . . ?
H61A C61 H61B 107.8 . . ?
C62 C61 C57 112.7(6) . . ?
C62 C61 H61A 109.0 . . ?
C62 C61 H61B 109.0 . . ?
C63 C62 H62A 108.2 . . ?
C63 C62 H62B 108.2 . . ?
C61 C62 C63 116.6(6) . . ?
C61 C62 H62A 108.2 . . ?
C61 C62 H62B 108.2 . . ?
H62A C62 H62B 107.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Rh1 P2 C6 O9 -47.19(19) . . . . ?
Rh1 P2 C6 C25 68.5(2) . . . . ?
Rh1 P2 C6 C7 -165.36(15) . . . . ?
Rh1 P2 C17 C16 126.37(19) . . . . ?
Rh1 P2 C17 C12 -49.5(2) . . . . ?
Rh1 P1 C30 O29 -178.77(14) . . . . ?
Rh1 P1 C30 C36 -61.56(18) . . . . ?
Rh1 P1 C30 C52 58.5(2) . . . . ?
Rh1 P1 C43 C42 63.1(2) . . . . ?
Rh1 P1 C43 C38 -119.8(3) . . . . ?
P1 C32 C33 C34 -66.7(2) . . . . ?
P1 C43 C42 C41 170.4(2) . . . . ?
P1 C43 C38 C44 18.5(5) . . . . ?
P1 C43 C38 C39 -169.1(2) . . . . ?
O50 C34 C33 C32 -56.7(3) . . . . ?
O29 C34 C33 C32 64.6(3) . . . . ?
O35 C32 C33 C34 50.0(3) . . . . ?
C34 O50 C37 O35 -60.4(3) . . . . ?
C34 O50 C37 C36 61.1(3) . . . . ?
C34 O50 C37 C53 -175.8(2) . . . . ?
C34 O29 C30 P1 64.6(2) . . . . ?
C34 O29 C30 C36 -50.6(3) . . . . ?
C34 O29 C30 C52 -168.2(2) . . . . ?
C51 C32 C33 C34 164.5(2) . . . . ?
C48 C49 C44 C45 0.0(4) . . . . ?
C48 C49 C44 C38 -174.0(3) . . . . ?
C6 P2 C17 C16 -94.1(2) . . . . ?
C6 P2 C17 C12 90.0(2) . . . . ?
C6 O9 C11 O24 -55.8(3) . . . . ?
C6 O9 C11 C10 64.0(3) . . . . ?
C6 O9 C11 C27 -172.0(2) . . . . ?
C6 C7 C8 O3 -65.8(3) . . . . ?
C6 C7 C8 O24 55.5(3) . . . . ?
C6 C7 C8 C28 174.2(2) . . . . ?
C32 P1 C30 O29 -54.91(19) . . . . ?
C32 P1 C30 C36 62.30(18) . . . . ?
C32 P1 C30 C52 -177.7(2) . . . . ?
C32 P1 C43 C42 -67.1(2) . . . . ?
C32 P1 C43 C38 110.0(3) . . . . ?
C32 O35 C37 O50 54.6(3) . . . . ?
C32 O35 C37 C36 -65.4(3) . . . . ?
C32 O35 C37 C53 171.1(2) . . . . ?
C16 C15 C14 C13 -0.5(5) . . . . ?
C11 O24 C8 O3 59.8(3) . . . . ?
C11 O24 C8 C7 -61.1(3) . . . . ?
C11 O24 C8 C28 174.8(2) . . . . ?
C11 O9 C6 P2 -69.0(2) . . . . ?
C11 O9 C6 C25 170.9(2) . . . . ?
C11 O9 C6 C7 50.4(3) . . . . ?
C11 C10 C4 P2 68.6(2) . . . . ?
C11 C10 C4 O3 -52.0(3) . . . . ?
C11 C10 C4 C26 -167.2(2) . . . . ?
C12 C13 C14 C15 1.5(5) . . . . ?
C12 C18 C19 C20 176.1(3) . . . . ?
C12 C18 C23 C22 -177.6(3) . . . . ?
C30 P1 C43 C42 -165.63(19) . . . . ?
C30 P1 C43 C38 11.5(3) . . . . ?
C30 O29 C34 O50 55.7(3) . . . . ?
C30 O29 C34 C33 -63.9(3) . . . . ?
C30 O29 C34 C54 171.7(2) . . . . ?
C30 C36 C37 O50 -56.6(3) . . . . ?
C30 C36 C37 O35 65.1(3) . . . . ?
C30 C36 C37 C53 -176.1(2) . . . . ?
C8 O3 C4 P2 -63.7(2) . . . . ?
C8 O3 C4 C10 50.8(3) . . . . ?
C8 O3 C4 C26 169.4(2) . . . . ?
C8 O24 C11 O9 60.8(3) . . . . ?
C8 O24 C11 C10 -61.8(3) . . . . ?
C8 O24 C11 C27 176.2(2) . . . . ?
C8 C7 C6 P2 66.8(2) . . . . ?
C8 C7 C6 O9 -49.5(3) . . . . ?
C8 C7 C6 C25 -166.5(2) . . . . ?
C37 O50 C34 O29 -60.2(3) . . . . ?
C37 O50 C34 C33 61.5(3) . . . . ?
C37 O50 C34 C54 -176.3(2) . . . . ?
C37 O35 C32 P1 68.8(2) . . . . ?
C37 O35 C32 C51 -168.9(2) . . . . ?
C37 O35 C32 C33 -49.3(3) . . . . ?
C37 C36 C30 P1 -69.4(2) . . . . ?
C37 C36 C30 O29 50.4(3) . . . . ?
C37 C36 C30 C52 166.6(2) . . . . ?
C13 C12 C17 P2 175.4(2) . . . . ?
C13 C12 C17 C16 -0.5(4) . . . . ?
C13 C12 C18 C19 -102.4(3) . . . . ?
C13 C12 C18 C23 71.7(3) . . . . ?
C43 P1 C30 O29 48.7(2) . . . . ?
C43 P1 C30 C36 165.90(16) . . . . ?
C43 P1 C30 C52 -74.1(2) . . . . ?
C43 C42 C41 C40 0.8(5) . . . . ?
C43 C38 C39 C40 -2.6(5) . . . . ?
C45 C44 C38 C43 84.0(4) . . . . ?
C45 C44 C38 C39 -88.6(3) . . . . ?
C45 C46 C47 C48 -0.2(5) . . . . ?
C42 C43 C38 C44 -164.6(3) . . . . ?
C42 C43 C38 C39 7.8(4) . . . . ?
C42 C41 C40 C39 4.8(5) . . . . ?
C17 P2 C6 O9 174.63(16) . . . . ?
C17 P2 C6 C25 -69.7(2) . . . . ?
C17 P2 C6 C7 56.5(2) . . . . ?
C17 C16 C15 C14 -1.0(4) . . . . ?
C17 C12 C13 C14 -1.0(5) . . . . ?
C17 C12 C18 C19 81.2(4) . . . . ?
C17 C12 C18 C23 -104.8(3) . . . . ?
C49 C48 C47 C46 1.6(5) . . . . ?
C49 C44 C38 C43 -102.0(4) . . . . ?
C49 C44 C38 C39 85.4(4) . . . . ?
C4 P2 C6 O9 63.97(18) . . . . ?
C4 P2 C6 C25 179.7(2) . . . . ?
C4 P2 C6 C7 -54.2(2) . . . . ?
C4 P2 C17 C16 4.9(2) . . . . ?
C4 P2 C17 C12 -170.9(2) . . . . ?
C4 O3 C8 O24 -55.0(3) . . . . ?
C4 O3 C8 C7 65.0(3) . . . . ?
C4 O3 C8 C28 -170.0(2) . . . . ?
C4 C10 C11 O24 58.3(3) . . . . ?
C4 C10 C11 O9 -63.2(3) . . . . ?
C4 C10 C11 C27 176.7(2) . . . . ?
C54 C34 C33 C32 -174.7(2) . . . . ?
C15 C16 C17 P2 -174.5(2) . . . . ?
C15 C16 C17 C12 1.5(4) . . . . ?
C18 C12 C13 C14 -177.7(3) . . . . ?
C18 C12 C17 P2 -8.2(4) . . . . ?
C18 C12 C17 C16 175.9(3) . . . . ?
C18 C19 C20 C21 0.7(5) . . . . ?
C44 C45 C46 C47 -1.4(5) . . . . ?
C44 C38 C39 C40 170.7(3) . . . . ?
C41 C40 C39 C38 -3.9(5) . . . . ?
C19 C18 C23 C22 -3.3(4) . . . . ?
C22 C21 C20 C19 -2.3(5) . . . . ?
C38 C43 C42 C41 -7.2(4) . . . . ?
C23 C18 C19 C20 2.1(4) . . . . ?
C23 C22 C21 C20 1.1(5) . . . . ?
C21 C22 C23 C18 1.8(5) . . . . ?
C46 C45 C44 C49 1.5(4) . . . . ?
C46 C45 C44 C38 175.7(3) . . . . ?
C47 C48 C49 C44 -1.5(5) . . . . ?
C57 C61 C62 C63 47.6(11) . . . . ?
C60 C57 C61 C62 176.4(6) . . . . ?
C61 C57 C60 C59 -173.3(6) . . . . ?

_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 2.085
_oxdiff_exptl_absorpt_empirical_full_min 0.602
####################################################################### 
# 
# 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_cm_uj15_lt_auto
_database_code_depnum_ccdc_archive 'CCDC 2120403'
loop_
_audit_author_name
_audit_author_address
'Frederick Malan'
;University of Pretoria
South Africa
;
_audit_update_record             
;
2021-11-05 deposited with the CCDC.	2022-02-02 downloaded from the CCDC.
;
_audit_creation_date             2021-11-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H54 Cl2 O6 P2 Rh2, 2(C H2 Cl2)'
_chemical_formula_sum            'C48 H58 Cl6 O6 P2 Rh2'
_chemical_formula_weight         1211.40
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H20 N O4 Rh Cl P2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh 0.0927 3.6045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   14.84410(10)
_cell_length_b                   16.21440(10)
_cell_length_c                   21.0762(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.1220(10)
_cell_angle_gamma                90
_cell_volume                     4993.84(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    71127
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      78.9760
_cell_measurement_theta_min      3.0090
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.290
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62090
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.97a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Blade
_exptl_crystal_F_000             2464
_exptl_crystal_size_max          0.319
_exptl_crystal_size_mid          0.255
_exptl_crystal_size_min          0.098
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            102378
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.183
_diffrn_reflns_theta_min         3.024
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     32.00 118.00   0.50    0.10    --   46.95  58.00-110.00  172
  2  ω     24.00 119.00   0.50    0.10    --   46.95  77.00 -60.00  190
  3  ω     35.00 120.00   0.50    0.10    --   46.95  37.00 -90.00  170
  4  ω     35.00 120.00   0.50    0.10    --   46.95  37.00   0.00  170
  5  ω     24.00 119.00   0.50    0.10    --   46.95  77.00  30.00  190
  6  ω     24.00 119.00   0.50    0.10    --   46.95  77.00  90.00  190
  7  ω     24.00 119.00   0.50    0.10    --   46.95  77.00 150.00  190
  8  ω     94.00 178.00   0.50    0.53    --  110.25  61.00 -90.00  168
  9  ω     95.00 178.00   0.50    0.53    --  110.25  58.00-110.00  166
 10  ω     98.00 178.00   0.50    0.53    --  110.25  45.00-180.00  160
 11  ω     98.00 178.00   0.50    0.53    --  110.25  45.00-150.00  160
 12  ω     98.00 178.00   0.50    0.53    --  110.25  45.00 -60.00  160
 13  ω     98.00 178.00   0.50    0.53    --  110.25  45.00 -30.00  160
 14  ω     98.00 178.00   0.50    0.53    --  110.25  45.00 150.00  160
 15  ω     98.00 178.00   0.50    0.53    --  110.25  45.00  60.00  160
 16  ω     97.00 175.00   0.50    0.53    --  110.25  15.00  30.00  156
 17  ω     38.00  74.00   0.50    0.53    --  110.25 -58.00 107.00   72
 18  ω     38.00  80.00   0.50    0.53    --  110.25 -61.00 150.00   84
 19  ω     38.00 133.00   0.50    0.53    --  110.25 -77.00 150.00  190
 20  ω     38.00  80.00   0.50    0.53    --  110.25 -61.00  60.00   84
 21  ω     38.00  80.00   0.50    0.53    --  110.25 -61.00  30.00   84
 22  ω     38.00  80.00   0.50    0.53    --  110.25 -61.00   0.00   84
 23  ω     38.00  80.00   0.50    0.53    --  110.25 -61.00 -60.00   84
 24  ω     38.00  80.00   0.50    0.53    --  110.25 -61.00-180.00   84
 25  ω     38.00 106.00   0.50    0.53    --  110.25 -94.00 -90.00  136
 26  ω     38.00 106.00   0.50    0.53    --  110.25 -94.00-120.00  136
 27  ω     38.00 111.00   0.50    0.53    --  110.25-125.00-180.00  146
 28  ω     38.00 111.00   0.50    0.53    --  110.25-125.00  30.00  146
 29  ω     38.00 111.00   0.50    0.53    --  110.25-125.00  90.00  146
 30  ω     38.00 111.00   0.50    0.53    --  110.25-125.00 120.00  146
 31  ω    -27.00  13.00   0.50    0.10    --   46.95 -19.00 150.00   80
 32  ω     79.00 178.00   0.50    0.53    --  110.25 125.00  90.00  198
 33  ω    -24.00  62.00   0.50    0.10    --   46.95 -58.00 107.00  172
 34  ω   -119.00 -74.00   0.50    0.10    --  -46.95-125.00 -90.00   90
 35  ω   -175.00 -84.00   0.50    0.53    -- -102.00 -94.00-180.00  182
 36  ω   -175.00-136.00   0.50    0.53    -- -102.00 -77.00-150.00   78
 37  ω   -175.00 -79.00   0.50    0.53    -- -102.00 -77.00-120.00  192
 38  ω   -175.00 -79.00   0.50    0.53    -- -102.00 -77.00 -90.00  192
 39  ω   -175.00 -79.00   0.50    0.53    -- -102.00 -77.00  30.00  192
 40  ω   -175.00 -79.00   0.50    0.53    -- -102.00 -77.00  60.00  192
 41  ω   -174.00 -87.00   0.50    0.53    -- -102.00 -58.00 107.00  174
 42  ω   -175.00 -79.00   0.50    0.53    -- -102.00 -77.00  90.00  192
 43  ω   -175.00 -79.00   0.50    0.53    -- -102.00 -77.00 150.00  192
 44  ω   -118.00 -32.00   0.50    0.10    --  -46.95 -58.00 107.00  172
 45  ω     -5.00  29.00   0.50    0.10    --  -46.95  19.00  30.00   68
 46  ω    -62.00  26.00   0.50    0.10    --  -46.95  58.00-110.00  176
 47  ω    -66.00 -29.00   0.50    0.53    -- -102.00  58.00-110.00   74
 48  ω    -72.00 -29.00   0.50    0.53    -- -102.00  61.00 -60.00   86
 49  ω    -72.00 -29.00   0.50    0.53    -- -102.00  61.00  30.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0735539000
_diffrn_orient_matrix_UB_12      0.0650779000
_diffrn_orient_matrix_UB_13      0.0059992000
_diffrn_orient_matrix_UB_21      0.0281433000
_diffrn_orient_matrix_UB_22      -0.0018037000
_diffrn_orient_matrix_UB_23      0.0739287000
_diffrn_orient_matrix_UB_31      0.0699891000
_diffrn_orient_matrix_UB_32      0.0692336000
_diffrn_orient_matrix_UB_33      -0.0038298000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9909
_reflns_number_total             10654
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_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       'CrysAlisPro 1.171.41.97a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.97a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.97a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.358
_refine_diff_density_min         -1.188
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         10654
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0375
_refine_ls_restrained_S_all      1.062
_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)+(0.0479P)²+8.2355P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0944
_refine_ls_wR_factor_ref         0.0961
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C5(H5), C9(H9), C34(H34), C30(H30)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C7(H7A,H7B), C28(H28A,H28B), C27(H27A,H27B), C26(H26A,H26B),
 C6(H6A,H6B), C33(H33A,H33B), C32(H32A,H32B), C31(H31A,H31B), C53(H53A,H53B),
 C51(H51A,H51B), C52(H52A,H52B), C59(H59A,H59B), C56(H56A,H56B)
2.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C39(H39), C36(H36), C14(H14), C13(H13), C12(H12), C37(H37),
 C38(H38), C45(H45), C18(H18), C20(H20), C43(H43), C44(H44), C19(H19)
2.d Idealised Me refined as rotating group:
 C48(H48A,H48B,H48C), C50(H50A,H50B,H50C), C23(H23A,H23B,H23C), C25(H25A,H25B,
 H25C)
;
_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 0.85312(2) 0.63829(2) 0.42923(2) 0.02459(6) Uani 1 1 d . . . . .
Rh2 Rh 0.74452(2) 0.48936(2) 0.32242(2) 0.02576(7) Uani 1 1 d . . . . .
Cl3 Cl 0.78194(5) 0.63504(4) 0.31709(3) 0.03083(15) Uani 1 1 d . . . . .
P4 P 0.83491(4) 0.77408(4) 0.43425(3) 0.02202(13) Uani 1 1 d . . . . .
P29 P 0.72311(5) 0.35546(4) 0.33748(3) 0.02481(14) Uani 1 1 d . . . . .
Cl54 Cl 0.85984(5) 0.49014(4) 0.41758(4) 0.03346(15) Uani 1 1 d . . . . .
Cl57 Cl 0.28451(9) 0.60061(7) -0.00896(8) 0.0828(4) Uani 1 1 d . . . . .
Cl55 Cl 0.44297(10) 0.54656(8) 0.08164(7) 0.0775(3) Uani 1 1 d . . . . .
Cl60 Cl 1.09384(9) 0.58669(9) 0.38502(8) 0.0868(4) Uani 1 1 d . . . . .
Cl58 Cl 1.05347(12) 0.53777(16) 0.25215(8) 0.1191(7) Uani 1 1 d . . . . .
O47 O 0.57463(16) 0.52599(13) 0.39704(10) 0.0341(5) Uani 1 1 d . . . . .
O49 O 0.46470(15) 0.26038(14) 0.34889(10) 0.0347(5) Uani 1 1 d . . . . .
O22 O 0.68987(16) 0.62702(13) 0.53358(10) 0.0363(5) Uani 1 1 d . . . . .
O61 O 0.96190(17) 0.63897(16) 0.56077(11) 0.0426(6) Uani 1 1 d . . . . .
O24 O 0.77560(19) 0.89519(16) 0.59563(12) 0.0480(6) Uani 1 1 d . . . . .
O63 O 0.6010(2) 0.49162(17) 0.20651(13) 0.0583(8) Uani 1 1 d . . . . .
C10 C 0.68424(19) 0.78912(17) 0.50213(13) 0.0258(5) Uani 1 1 d . . . . .
C35 C 0.59303(19) 0.36083(16) 0.42171(13) 0.0247(5) Uani 1 1 d . . . . .
C5 C 0.91552(18) 0.83733(18) 0.49043(13) 0.0267(5) Uani 1 1 d . . . . .
H5 H 0.912149 0.818987 0.535249 0.032 Uiso 1 1 calc R U . . .
C40 C 0.68282(19) 0.34207(16) 0.41404(13) 0.0253(5) Uani 1 1 d . . . . .
C15 C 0.71716(18) 0.79774(16) 0.44385(13) 0.0245(5) Uani 1 1 d . . . . .
C16 C 0.74190(19) 0.7591(2) 0.56343(13) 0.0304(6) Uani 1 1 d . . . . .
C41 C 0.52091(19) 0.39387(18) 0.36883(13) 0.0258(5) Uani 1 1 d . . . . .
C11 C 0.5915(2) 0.80329(18) 0.50273(15) 0.0315(6) Uani 1 1 d . . . . .
H11 H 0.569229 0.798410 0.542161 0.038 Uiso 1 1 calc R U . . .
C39 C 0.7470(2) 0.32043(18) 0.46853(14) 0.0301(6) Uani 1 1 d . . . . .
H39 H 0.808697 0.310225 0.464240 0.036 Uiso 1 1 calc R U . . .
C9 C 0.85580(19) 0.82823(18) 0.36116(13) 0.0270(5) Uani 1 1 d . . . . .
H9 H 0.814569 0.803281 0.323411 0.032 Uiso 1 1 calc R U . . .
C36 C 0.5688(2) 0.35304(19) 0.48255(14) 0.0317(6) Uani 1 1 d . . . . .
H36 H 0.507660 0.364203 0.487751 0.038 Uiso 1 1 calc R U . . .
C34 C 0.6536(2) 0.29052(19) 0.27588(14) 0.0312(6) Uani 1 1 d . . . . .
H34 H 0.590172 0.313551 0.267242 0.037 Uiso 1 1 calc R U . . .
C8 C 0.9557(2) 0.8074(2) 0.35463(14) 0.0332(6) Uani 1 1 d . . . . .
H8A H 0.960448 0.746870 0.350060 0.040 Uiso 1 1 calc R U . . .
H8B H 0.967942 0.832521 0.314178 0.040 Uiso 1 1 calc R U . . .
C14 C 0.65430(19) 0.81705(17) 0.38800(14) 0.0282(6) Uani 1 1 d . . . . .
H14 H 0.675384 0.821181 0.348091 0.034 Uiso 1 1 calc R U . . .
C7 C 1.0313(2) 0.8353(2) 0.40977(15) 0.0366(7) Uani 1 1 d . . . . .
H7A H 1.088924 0.807181 0.404828 0.044 Uiso 1 1 calc R U . . .
H7B H 1.040993 0.895249 0.405246 0.044 Uiso 1 1 calc R U . . .
C28 C 0.8876(2) 0.92907(19) 0.48442(15) 0.0329(6) Uani 1 1 d . . . . .
H28A H 0.825636 0.934311 0.495226 0.039 Uiso 1 1 calc R U . . .
H28B H 0.930005 0.960494 0.517215 0.039 Uiso 1 1 calc R U . . .
C17 C 0.7431(2) 0.6753(2) 0.57792(14) 0.0327(6) Uani 1 1 d . . . . .
C30 C 0.8290(2) 0.29467(19) 0.34089(16) 0.0334(6) Uani 1 1 d . . . . .
H30 H 0.876563 0.318895 0.375373 0.040 Uiso 1 1 calc R U . . .
C27 C 0.8868(2) 0.97021(19) 0.41847(16) 0.0356(7) Uani 1 1 d . . . . .
H27A H 0.859023 1.025666 0.418826 0.043 Uiso 1 1 calc R U . . .
H27B H 0.950747 0.977475 0.411819 0.043 Uiso 1 1 calc R U . . .
C26 C 0.8340(2) 0.92078(18) 0.36186(15) 0.0321(6) Uani 1 1 d . . . . .
H26A H 0.846486 0.945377 0.321292 0.038 Uiso 1 1 calc R U . . .
H26B H 0.767754 0.927190 0.362107 0.038 Uiso 1 1 calc R U . . .
C13 C 0.5627(2) 0.83026(19) 0.38924(15) 0.0329(6) Uani 1 1 d . . . . .
H13 H 0.521585 0.843305 0.350695 0.040 Uiso 1 1 calc R U . . .
C6 C 1.01328(19) 0.8187(2) 0.47787(14) 0.0316(6) Uani 1 1 d . . . . .
H6A H 1.057085 0.851944 0.508396 0.038 Uiso 1 1 calc R U . . .
H6B H 1.026821 0.759932 0.488091 0.038 Uiso 1 1 calc R U . . .
C12 C 0.5313(2) 0.82432(18) 0.44707(16) 0.0334(6) Uani 1 1 d . . . . .
H12 H 0.468683 0.834598 0.448667 0.040 Uiso 1 1 calc R U . . .
C42 C 0.5128(2) 0.47867(19) 0.35792(14) 0.0308(6) Uani 1 1 d . . . . .
C62 C 0.9176(2) 0.63863(18) 0.51046(15) 0.0320(6) Uani 1 1 d . . . . .
C21 C 0.7884(2) 0.8134(2) 0.60958(15) 0.0378(7) Uani 1 1 d . . . . .
C46 C 0.4552(2) 0.34166(19) 0.33329(13) 0.0296(6) Uani 1 1 d . . . . .
C37 C 0.6329(2) 0.3291(2) 0.53551(14) 0.0354(7) Uani 1 1 d . . . . .
H37 H 0.615302 0.323498 0.576496 0.043 Uiso 1 1 calc R U . . .
C48 C 0.5755(3) 0.61257(19) 0.38462(16) 0.0388(7) Uani 1 1 d . . . . .
H48A H 0.586900 0.621917 0.340778 0.058 Uiso 1 1 calc R U . . .
H48B H 0.623960 0.638799 0.415626 0.058 Uiso 1 1 calc R U . . .
H48C H 0.516188 0.636396 0.388926 0.058 Uiso 1 1 calc R U . . .
C38 C 0.7216(2) 0.31369(18) 0.52885(14) 0.0339(7) Uani 1 1 d . . . . .
H38 H 0.765647 0.298421 0.565316 0.041 Uiso 1 1 calc R U . . .
C33 C 0.6486(2) 0.20283(19) 0.30264(17) 0.0377(7) Uani 1 1 d . . . . .
H33A H 0.624170 0.206273 0.343335 0.045 Uiso 1 1 calc R U . . .
H33B H 0.604379 0.170648 0.271641 0.045 Uiso 1 1 calc R U . . .
C32 C 0.7389(2) 0.1555(2) 0.31583(18) 0.0425(8) Uani 1 1 d . . . . .
H32A H 0.757364 0.141712 0.274173 0.051 Uiso 1 1 calc R U . . .
H32B H 0.729244 0.102977 0.337660 0.051 Uiso 1 1 calc R U . . .
C45 C 0.3867(2) 0.3737(2) 0.28618(15) 0.0394(7) Uani 1 1 d . . . . .
H45 H 0.342879 0.338094 0.261825 0.047 Uiso 1 1 calc R U . . .
C31 C 0.8172(2) 0.2031(2) 0.35763(18) 0.0391(7) Uani 1 1 d . . . . .
H31A H 0.875258 0.174146 0.355148 0.047 Uiso 1 1 calc R U . . .
H31B H 0.808022 0.200025 0.402965 0.047 Uiso 1 1 calc R U . . .
C18 C 0.7955(2) 0.6446(3) 0.63471(15) 0.0429(8) Uani 1 1 d . . . . .
H18 H 0.796781 0.587277 0.643991 0.052 Uiso 1 1 calc R U . . .
C64 C 0.6569(3) 0.49000(19) 0.25155(17) 0.0381(7) Uani 1 1 d . . . . .
C20 C 0.8426(2) 0.7832(3) 0.66578(16) 0.0493(10) Uani 1 1 d . . . . .
H20 H 0.877167 0.819793 0.695838 0.059 Uiso 1 1 calc R U . . .
C43 C 0.4446(3) 0.5107(2) 0.31052(17) 0.0419(8) Uani 1 1 d . . . . .
H43 H 0.440682 0.568379 0.302719 0.050 Uiso 1 1 calc R U . . .
C53 C 0.6930(3) 0.2963(2) 0.21297(16) 0.0417(8) Uani 1 1 d . . . . .
H53A H 0.682409 0.353066 0.195992 0.050 Uiso 1 1 calc R U . . .
H53B H 0.657256 0.258668 0.181086 0.050 Uiso 1 1 calc R U . . .
C44 C 0.3830(2) 0.4577(3) 0.27513(17) 0.0471(9) Uani 1 1 d . . . . .
H44 H 0.336936 0.479328 0.242352 0.057 Uiso 1 1 calc R U . . .
C51 C 0.8601(2) 0.3086(2) 0.27606(18) 0.0445(8) Uani 1 1 d . . . . .
H51A H 0.920512 0.282031 0.277826 0.053 Uiso 1 1 calc R U . . .
H51B H 0.868487 0.368566 0.270475 0.053 Uiso 1 1 calc R U . . .
C19 C 0.8451(3) 0.6994(3) 0.67674(16) 0.0504(10) Uani 1 1 d . . . . .
H19 H 0.882317 0.678846 0.714716 0.060 Uiso 1 1 calc R U . . .
C50 C 0.4062(2) 0.2033(2) 0.30908(18) 0.0453(8) Uani 1 1 d . . . . .
H50A H 0.416373 0.207767 0.264512 0.068 Uiso 1 1 calc R U . . .
H50B H 0.342125 0.216159 0.310763 0.068 Uiso 1 1 calc R U . . .
H50C H 0.420047 0.147039 0.324769 0.068 Uiso 1 1 calc R U . . .
C52 C 0.7953(3) 0.2761(3) 0.21653(18) 0.0498(9) Uani 1 1 d . . . . .
H52A H 0.802123 0.215394 0.215108 0.060 Uiso 1 1 calc R U . . .
H52B H 0.815195 0.298861 0.177641 0.060 Uiso 1 1 calc R U . . .
C59 C 1.0167(3) 0.5368(3) 0.3265(2) 0.0554(10) Uani 1 1 d . . . . .
H59A H 0.956346 0.564346 0.322053 0.066 Uiso 1 1 calc R U . . .
H59B H 1.009261 0.479081 0.339879 0.066 Uiso 1 1 calc R U . . .
C23 C 0.6915(3) 0.5398(2) 0.54440(18) 0.0490(9) Uani 1 1 d . . . . .
H23A H 0.649803 0.512615 0.509446 0.073 Uiso 1 1 calc R U . . .
H23B H 0.672176 0.528042 0.585591 0.073 Uiso 1 1 calc R U . . .
H23C H 0.753817 0.519021 0.545565 0.073 Uiso 1 1 calc R U . . .
C25 C 0.8244(4) 0.9535(3) 0.6401(2) 0.0704(14) Uani 1 1 d . . . . .
H25A H 0.809737 1.009614 0.624355 0.106 Uiso 1 1 calc R U . . .
H25B H 0.890341 0.944001 0.644041 0.106 Uiso 1 1 calc R U . . .
H25C H 0.806434 0.946699 0.682406 0.106 Uiso 1 1 calc R U . . .
C56 C 0.3632(3) 0.5209(2) 0.0130(3) 0.0671(13) Uani 1 1 d . . . . .
H56A H 0.395774 0.509230 -0.023203 0.080 Uiso 1 1 calc R U . . .
H56B H 0.330084 0.470240 0.021587 0.080 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 Cl3 2.4140(7) . ?
Rh1 P4 2.2231(7) . ?
Rh1 Cl54 2.4186(7) . ?
Rh1 C62 1.808(3) . ?
Rh2 Cl3 2.4336(7) . ?
Rh2 P29 2.2250(7) . ?
Rh2 Cl54 2.3970(7) . ?
Rh2 C64 1.800(4) . ?
P4 C5 1.841(3) . ?
P4 C15 1.835(3) . ?
P4 C9 1.846(3) . ?
P29 C40 1.830(3) . ?
P29 C34 1.841(3) . ?
P29 C30 1.847(3) . ?
Cl57 C56 1.749(4) . ?
Cl55 C56 1.751(5) . ?
Cl60 C59 1.729(4) . ?
Cl58 C59 1.748(4) . ?
O47 C42 1.358(4) . ?
O47 C48 1.429(4) . ?
O49 C46 1.360(4) . ?
O49 C50 1.435(4) . ?
O22 C17 1.360(4) . ?
O22 C23 1.432(4) . ?
O61 C62 1.146(4) . ?
O24 C21 1.364(5) . ?
O24 C25 1.435(4) . ?
O63 C64 1.146(4) . ?
C10 C15 1.407(4) . ?
C10 C16 1.500(4) . ?
C10 C11 1.398(4) . ?
C35 C40 1.404(4) . ?
C35 C41 1.502(4) . ?
C35 C36 1.397(4) . ?
C5 H5 1.0000 . ?
C5 C28 1.543(4) . ?
C5 C6 1.550(4) . ?
C40 C39 1.402(4) . ?
C15 C14 1.403(4) . ?
C16 C17 1.393(5) . ?
C16 C21 1.400(4) . ?
C41 C42 1.396(4) . ?
C41 C46 1.404(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.387(4) . ?
C39 H39 0.9500 . ?
C39 C38 1.392(4) . ?
C9 H9 1.0000 . ?
C9 C8 1.550(4) . ?
C9 C26 1.536(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.389(4) . ?
C34 H34 1.0000 . ?
C34 C33 1.536(4) . ?
C34 C53 1.543(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C7 1.535(4) . ?
C14 H14 0.9500 . ?
C14 C13 1.382(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C6 1.529(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C27 1.540(4) . ?
C17 C18 1.399(4) . ?
C30 H30 1.0000 . ?
C30 C31 1.544(4) . ?
C30 C51 1.533(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C26 1.534(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C13 H13 0.9500 . ?
C13 C12 1.383(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C12 H12 0.9500 . ?
C42 C43 1.392(4) . ?
C21 C20 1.399(5) . ?
C46 C45 1.391(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.372(5) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C38 H38 0.9500 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C32 1.527(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C31 1.537(5) . ?
C45 H45 0.9500 . ?
C45 C44 1.381(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C18 H18 0.9500 . ?
C18 C19 1.373(6) . ?
C20 H20 0.9500 . ?
C20 C19 1.377(6) . ?
C43 H43 0.9500 . ?
C43 C44 1.375(5) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C52 1.543(5) . ?
C44 H44 0.9500 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.533(5) . ?
C19 H19 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl3 Rh1 Cl54 84.12(2) . . ?
P4 Rh1 Cl3 91.85(2) . . ?
P4 Rh1 Cl54 174.92(3) . . ?
C62 Rh1 Cl3 174.04(10) . . ?
C62 Rh1 P4 90.03(9) . . ?
C62 Rh1 Cl54 94.29(9) . . ?
P29 Rh2 Cl3 173.29(3) . . ?
P29 Rh2 Cl54 89.12(2) . . ?
Cl54 Rh2 Cl3 84.16(2) . . ?
C64 Rh2 Cl3 95.37(10) . . ?
C64 Rh2 P29 91.35(10) . . ?
C64 Rh2 Cl54 179.08(12) . . ?
Rh1 Cl3 Rh2 92.30(2) . . ?
C5 P4 Rh1 120.78(10) . . ?
C5 P4 C9 94.94(13) . . ?
C15 P4 Rh1 109.78(9) . . ?
C15 P4 C5 109.68(13) . . ?
C15 P4 C9 107.19(13) . . ?
C9 P4 Rh1 113.06(10) . . ?
C40 P29 Rh2 108.58(9) . . ?
C40 P29 C34 108.95(13) . . ?
C40 P29 C30 108.08(14) . . ?
C34 P29 Rh2 122.28(10) . . ?
C34 P29 C30 95.15(14) . . ?
C30 P29 Rh2 112.61(10) . . ?
Rh2 Cl54 Rh1 93.10(2) . . ?
C42 O47 C48 118.1(2) . . ?
C46 O49 C50 117.2(3) . . ?
C17 O22 C23 117.8(3) . . ?
C21 O24 C25 117.7(3) . . ?
C15 C10 C16 123.5(3) . . ?
C11 C10 C15 119.0(3) . . ?
C11 C10 C16 117.3(3) . . ?
C40 C35 C41 124.0(2) . . ?
C36 C35 C40 119.3(3) . . ?
C36 C35 C41 116.6(3) . . ?
P4 C5 H5 107.9 . . ?
C28 C5 P4 110.47(19) . . ?
C28 C5 H5 107.9 . . ?
C28 C5 C6 114.8(2) . . ?
C6 C5 P4 107.70(19) . . ?
C6 C5 H5 107.9 . . ?
C35 C40 P29 122.7(2) . . ?
C39 C40 P29 118.1(2) . . ?
C39 C40 C35 118.8(3) . . ?
C10 C15 P4 124.0(2) . . ?
C14 C15 P4 117.4(2) . . ?
C14 C15 C10 118.2(3) . . ?
C17 C16 C10 119.2(3) . . ?
C17 C16 C21 118.4(3) . . ?
C21 C16 C10 122.1(3) . . ?
C42 C41 C35 120.2(2) . . ?
C42 C41 C46 118.3(3) . . ?
C46 C41 C35 121.2(3) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 C10 121.5(3) . . ?
C12 C11 H11 119.3 . . ?
C40 C39 H39 119.6 . . ?
C38 C39 C40 120.9(3) . . ?
C38 C39 H39 119.6 . . ?
P4 C9 H9 107.6 . . ?
C8 C9 P4 105.91(19) . . ?
C8 C9 H9 107.6 . . ?
C26 C9 P4 113.0(2) . . ?
C26 C9 H9 107.6 . . ?
C26 C9 C8 114.8(2) . . ?
C35 C36 H36 119.6 . . ?
C37 C36 C35 120.8(3) . . ?
C37 C36 H36 119.6 . . ?
P29 C34 H34 107.9 . . ?
C33 C34 P29 109.1(2) . . ?
C33 C34 H34 107.9 . . ?
C33 C34 C53 115.0(3) . . ?
C53 C34 P29 108.8(2) . . ?
C53 C34 H34 107.9 . . ?
C9 C8 H8A 108.1 . . ?
C9 C8 H8B 108.1 . . ?
H8A C8 H8B 107.3 . . ?
C7 C8 C9 116.9(2) . . ?
C7 C8 H8A 108.1 . . ?
C7 C8 H8B 108.1 . . ?
C15 C14 H14 119.0 . . ?
C13 C14 C15 122.0(3) . . ?
C13 C14 H14 119.0 . . ?
C8 C7 H7A 108.4 . . ?
C8 C7 H7B 108.4 . . ?
H7A C7 H7B 107.4 . . ?
C6 C7 C8 115.7(2) . . ?
C6 C7 H7A 108.4 . . ?
C6 C7 H7B 108.4 . . ?
C5 C28 H28A 108.1 . . ?
C5 C28 H28B 108.1 . . ?
H28A C28 H28B 107.3 . . ?
C27 C28 C5 116.8(3) . . ?
C27 C28 H28A 108.1 . . ?
C27 C28 H28B 108.1 . . ?
O22 C17 C16 115.3(3) . . ?
O22 C17 C18 123.5(3) . . ?
C16 C17 C18 121.2(3) . . ?
P29 C30 H30 107.8 . . ?
C31 C30 P29 113.1(2) . . ?
C31 C30 H30 107.8 . . ?
C51 C30 P29 105.9(2) . . ?
C51 C30 H30 107.8 . . ?
C51 C30 C31 114.2(3) . . ?
C28 C27 H27A 108.9 . . ?
C28 C27 H27B 108.9 . . ?
H27A C27 H27B 107.7 . . ?
C26 C27 C28 113.4(2) . . ?
C26 C27 H27A 108.9 . . ?
C26 C27 H27B 108.9 . . ?
C9 C26 H26A 108.3 . . ?
C9 C26 H26B 108.3 . . ?
C27 C26 C9 116.0(2) . . ?
C27 C26 H26A 108.3 . . ?
C27 C26 H26B 108.3 . . ?
H26A C26 H26B 107.4 . . ?
C14 C13 H13 120.3 . . ?
C14 C13 C12 119.4(3) . . ?
C12 C13 H13 120.3 . . ?
C5 C6 H6A 108.1 . . ?
C5 C6 H6B 108.1 . . ?
C7 C6 C5 116.7(2) . . ?
C7 C6 H6A 108.1 . . ?
C7 C6 H6B 108.1 . . ?
H6A C6 H6B 107.3 . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.7(3) . . ?
C13 C12 H12 120.1 . . ?
O47 C42 C41 115.3(3) . . ?
O47 C42 C43 123.6(3) . . ?
C43 C42 C41 121.1(3) . . ?
O61 C62 Rh1 176.9(3) . . ?
O24 C21 C16 115.4(3) . . ?
O24 C21 C20 124.1(3) . . ?
C20 C21 C16 120.5(3) . . ?
O49 C46 C41 115.0(3) . . ?
O49 C46 C45 124.5(3) . . ?
C45 C46 C41 120.5(3) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 C36 120.2(3) . . ?
C38 C37 H37 119.9 . . ?
O47 C48 H48A 109.5 . . ?
O47 C48 H48B 109.5 . . ?
O47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C39 C38 H38 120.1 . . ?
C37 C38 C39 119.9(3) . . ?
C37 C38 H38 120.1 . . ?
C34 C33 H33A 108.3 . . ?
C34 C33 H33B 108.3 . . ?
H33A C33 H33B 107.4 . . ?
C32 C33 C34 115.8(3) . . ?
C32 C33 H33A 108.3 . . ?
C32 C33 H33B 108.3 . . ?
C33 C32 H32A 108.8 . . ?
C33 C32 H32B 108.8 . . ?
C33 C32 C31 113.8(3) . . ?
H32A C32 H32B 107.7 . . ?
C31 C32 H32A 108.8 . . ?
C31 C32 H32B 108.8 . . ?
C46 C45 H45 120.3 . . ?
C44 C45 C46 119.4(3) . . ?
C44 C45 H45 120.3 . . ?
C30 C31 H31A 108.0 . . ?
C30 C31 H31B 108.0 . . ?
C32 C31 C30 117.2(3) . . ?
C32 C31 H31A 108.0 . . ?
C32 C31 H31B 108.0 . . ?
H31A C31 H31B 107.2 . . ?
C17 C18 H18 120.8 . . ?
C19 C18 C17 118.5(4) . . ?
C19 C18 H18 120.8 . . ?
O63 C64 Rh2 179.0(3) . . ?
C21 C20 H20 120.6 . . ?
C19 C20 C21 118.8(3) . . ?
C19 C20 H20 120.6 . . ?
C42 C43 H43 120.4 . . ?
C44 C43 C42 119.1(3) . . ?
C44 C43 H43 120.4 . . ?
C34 C53 H53A 107.9 . . ?
C34 C53 H53B 107.9 . . ?
C34 C53 C52 117.6(3) . . ?
H53A C53 H53B 107.2 . . ?
C52 C53 H53A 107.9 . . ?
C52 C53 H53B 107.9 . . ?
C45 C44 H44 119.3 . . ?
C43 C44 C45 121.5(3) . . ?
C43 C44 H44 119.3 . . ?
C30 C51 H51A 108.3 . . ?
C30 C51 H51B 108.3 . . ?
C30 C51 C52 115.8(3) . . ?
H51A C51 H51B 107.4 . . ?
C52 C51 H51A 108.3 . . ?
C52 C51 H51B 108.3 . . ?
C18 C19 C20 122.3(3) . . ?
C18 C19 H19 118.8 . . ?
C20 C19 H19 118.8 . . ?
O49 C50 H50A 109.5 . . ?
O49 C50 H50B 109.5 . . ?
O49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C53 C52 H52A 108.3 . . ?
C53 C52 H52B 108.3 . . ?
C51 C52 C53 115.9(3) . . ?
C51 C52 H52A 108.3 . . ?
C51 C52 H52B 108.3 . . ?
H52A C52 H52B 107.4 . . ?
Cl60 C59 Cl58 111.3(2) . . ?
Cl60 C59 H59A 109.4 . . ?
Cl60 C59 H59B 109.4 . . ?
Cl58 C59 H59A 109.4 . . ?
Cl58 C59 H59B 109.4 . . ?
H59A C59 H59B 108.0 . . ?
O22 C23 H23A 109.5 . . ?
O22 C23 H23B 109.5 . . ?
O22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O24 C25 H25A 109.5 . . ?
O24 C25 H25B 109.5 . . ?
O24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Cl57 C56 Cl55 111.4(2) . . ?
Cl57 C56 H56A 109.3 . . ?
Cl57 C56 H56B 109.3 . . ?
Cl55 C56 H56A 109.3 . . ?
Cl55 C56 H56B 109.3 . . ?
H56A C56 H56B 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Rh1 P4 C5 C28 180.00(16) . . . . ?
Rh1 P4 C5 C6 53.9(2) . . . . ?
Rh1 P4 C15 C10 76.5(2) . . . . ?
Rh1 P4 C15 C14 -96.5(2) . . . . ?
Rh1 P4 C9 C8 -59.2(2) . . . . ?
Rh1 P4 C9 C26 174.31(17) . . . . ?
Rh2 P29 C40 C35 75.1(2) . . . . ?
Rh2 P29 C40 C39 -98.1(2) . . . . ?
Rh2 P29 C34 C33 -177.13(17) . . . . ?
Rh2 P29 C34 C53 56.8(2) . . . . ?
Rh2 P29 C30 C31 174.6(2) . . . . ?
Rh2 P29 C30 C51 -59.6(2) . . . . ?
P4 C5 C28 C27 -61.6(3) . . . . ?
P4 C5 C6 C7 58.8(3) . . . . ?
P4 C15 C14 C13 175.5(2) . . . . ?
P4 C9 C8 C7 -61.6(3) . . . . ?
P4 C9 C26 C27 58.4(3) . . . . ?
P29 C40 C39 C38 176.5(2) . . . . ?
P29 C34 C33 C32 -65.8(3) . . . . ?
P29 C34 C53 C52 54.6(4) . . . . ?
P29 C30 C31 C32 53.5(4) . . . . ?
P29 C30 C51 C52 -64.4(3) . . . . ?
O47 C42 C43 C44 -177.4(3) . . . . ?
O49 C46 C45 C44 179.0(3) . . . . ?
O22 C17 C18 C19 -178.5(3) . . . . ?
O24 C21 C20 C19 175.4(3) . . . . ?
C10 C15 C14 C13 2.1(4) . . . . ?
C10 C16 C17 O22 -0.1(4) . . . . ?
C10 C16 C17 C18 -179.7(3) . . . . ?
C10 C16 C21 O24 1.6(4) . . . . ?
C10 C16 C21 C20 -179.1(3) . . . . ?
C10 C11 C12 C13 1.1(5) . . . . ?
C35 C40 C39 C38 3.0(4) . . . . ?
C35 C41 C42 O47 1.1(4) . . . . ?
C35 C41 C42 C43 -177.9(3) . . . . ?
C35 C41 C46 O49 -2.4(4) . . . . ?
C35 C41 C46 C45 177.5(3) . . . . ?
C35 C36 C37 C38 0.7(5) . . . . ?
C5 P4 C15 C10 -58.5(3) . . . . ?
C5 P4 C15 C14 128.6(2) . . . . ?
C5 P4 C9 C8 67.3(2) . . . . ?
C5 P4 C9 C26 -59.2(2) . . . . ?
C5 C28 C27 C26 50.0(4) . . . . ?
C40 P29 C34 C33 -49.1(2) . . . . ?
C40 P29 C34 C53 -175.3(2) . . . . ?
C40 P29 C30 C31 54.7(3) . . . . ?
C40 P29 C30 C51 -179.6(2) . . . . ?
C40 C35 C41 C42 -87.5(4) . . . . ?
C40 C35 C41 C46 98.3(3) . . . . ?
C40 C35 C36 C37 1.7(4) . . . . ?
C40 C39 C38 C37 -0.7(5) . . . . ?
C15 P4 C5 C28 -50.8(2) . . . . ?
C15 P4 C5 C6 -176.92(19) . . . . ?
C15 P4 C9 C8 179.72(18) . . . . ?
C15 P4 C9 C26 53.2(2) . . . . ?
C15 C10 C16 C17 -92.1(3) . . . . ?
C15 C10 C16 C21 93.8(4) . . . . ?
C15 C10 C11 C12 1.0(4) . . . . ?
C15 C14 C13 C12 -0.1(5) . . . . ?
C16 C10 C15 P4 -0.2(4) . . . . ?
C16 C10 C15 C14 172.7(3) . . . . ?
C16 C10 C11 C12 -174.5(3) . . . . ?
C16 C17 C18 C19 1.0(5) . . . . ?
C16 C21 C20 C19 -3.9(5) . . . . ?
C41 C35 C40 P29 -0.3(4) . . . . ?
C41 C35 C40 C39 172.9(3) . . . . ?
C41 C35 C36 C37 -175.0(3) . . . . ?
C41 C42 C43 C44 1.6(5) . . . . ?
C41 C46 C45 C44 -0.8(5) . . . . ?
C11 C10 C15 P4 -175.4(2) . . . . ?
C11 C10 C15 C14 -2.6(4) . . . . ?
C11 C10 C16 C17 83.2(3) . . . . ?
C11 C10 C16 C21 -90.9(3) . . . . ?
C9 P4 C5 C28 59.4(2) . . . . ?
C9 P4 C5 C6 -66.7(2) . . . . ?
C9 P4 C15 C10 -160.4(2) . . . . ?
C9 P4 C15 C14 26.7(2) . . . . ?
C9 C8 C7 C6 44.9(4) . . . . ?
C36 C35 C40 P29 -176.7(2) . . . . ?
C36 C35 C40 C39 -3.5(4) . . . . ?
C36 C35 C41 C42 89.0(3) . . . . ?
C36 C35 C41 C46 -85.2(3) . . . . ?
C36 C37 C38 C39 -1.2(5) . . . . ?
C34 P29 C40 C35 -60.2(3) . . . . ?
C34 P29 C40 C39 126.6(2) . . . . ?
C34 P29 C30 C31 -57.2(3) . . . . ?
C34 P29 C30 C51 68.6(2) . . . . ?
C34 C33 C32 C31 51.8(4) . . . . ?
C34 C53 C52 C51 -40.4(5) . . . . ?
C8 C9 C26 C27 -63.2(3) . . . . ?
C8 C7 C6 C5 -42.8(4) . . . . ?
C14 C13 C12 C11 -1.5(5) . . . . ?
C28 C5 C6 C7 -64.7(3) . . . . ?
C28 C27 C26 C9 -47.5(4) . . . . ?
C17 C16 C21 O24 -172.6(3) . . . . ?
C17 C16 C21 C20 6.8(5) . . . . ?
C17 C18 C19 C20 2.0(5) . . . . ?
C30 P29 C40 C35 -162.4(2) . . . . ?
C30 P29 C40 C39 24.4(3) . . . . ?
C30 P29 C34 C33 62.0(2) . . . . ?
C30 P29 C34 C53 -64.1(2) . . . . ?
C30 C51 C52 C53 46.0(5) . . . . ?
C26 C9 C8 C7 63.8(4) . . . . ?
C6 C5 C28 C27 60.4(3) . . . . ?
C42 C41 C46 O49 -176.7(3) . . . . ?
C42 C41 C46 C45 3.2(4) . . . . ?
C42 C43 C44 C45 0.8(6) . . . . ?
C21 C16 C17 O22 174.2(3) . . . . ?
C21 C16 C17 C18 -5.3(5) . . . . ?
C21 C20 C19 C18 -0.6(6) . . . . ?
C46 C41 C42 O47 175.5(3) . . . . ?
C46 C41 C42 C43 -3.6(4) . . . . ?
C46 C45 C44 C43 -1.2(6) . . . . ?
C48 O47 C42 C41 174.4(3) . . . . ?
C48 O47 C42 C43 -6.5(5) . . . . ?
C33 C34 C53 C52 -68.1(4) . . . . ?
C33 C32 C31 C30 -44.7(4) . . . . ?
C31 C30 C51 C52 60.7(4) . . . . ?
C53 C34 C33 C32 56.6(4) . . . . ?
C51 C30 C31 C32 -67.7(4) . . . . ?
C50 O49 C46 C41 -172.9(3) . . . . ?
C50 O49 C46 C45 7.2(4) . . . . ?
C23 O22 C17 C16 177.2(3) . . . . ?
C23 O22 C17 C18 -3.3(5) . . . . ?
C25 O24 C21 C16 -177.7(3) . . . . ?
C25 O24 C21 C20 3.0(5) . . . . ?

_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 2.043
_oxdiff_exptl_absorpt_empirical_full_min 0.565
####################################################################### 
# 
# 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_cm_uj06_lt
_database_code_depnum_ccdc_archive 'CCDC 2051994'
loop_
_audit_author_name
_audit_author_address
'Frederick Malan'
;University of Pretoria
South Africa
;
_audit_update_record             
;
2020-12-22 deposited with the CCDC.	2022-02-02 downloaded from the CCDC.
;
_audit_creation_date             2020-11-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C20 H27 P Se)'
_chemical_formula_sum            'C40 H54 B0.25 P2 Se2'
_chemical_formula_weight         757.39
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C10 H10 N O P Se'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 '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                   15.8601(2)
_cell_length_b                   17.0706(2)
_cell_length_c                   14.00900(10)
_cell_angle_alpha                90
_cell_angle_beta                 91.7860(10)
_cell_angle_gamma                90
_cell_volume                     3790.97(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    28272
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      76.2520
_cell_measurement_theta_min      2.6240
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.419
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86540
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1573
_exptl_crystal_size_max          0.284
_exptl_crystal_size_mid          0.246
_exptl_crystal_size_min          0.157
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            33486
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.430
_diffrn_reflns_theta_min         2.787
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     34.00 120.00   0.50    0.05    --   47.20  52.00 160.00  172
  2  ω     84.00 110.00   0.50    0.15    --  104.75  77.00-180.00   52
  3  ω    121.00 162.00   0.50    0.15    --  104.75  77.00-180.00   82
  4  ω    133.00 159.00   0.50    0.15    --  104.75  61.00-180.00   52
  5  ω     88.00 116.00   0.50    0.15    --  104.75  61.00-180.00   56
  6  ω     99.00 159.00   0.50    0.15    --  104.75  30.00 -90.00  120
  7  ω     91.00 168.00   0.50    0.15    --  104.75  15.00-120.00  154
  8  ω    115.00 175.00   0.50    0.15    --  104.75  45.00  60.00  120
  9  ω     92.00 176.00   0.50    0.15    --  104.75  45.00  90.00  168
 10  ω     91.00 177.00   0.50    0.15    --  104.75  52.00 160.00  172
 11  ω     80.00 177.00   0.50    0.15    --  104.75 125.00  60.00  194
 12  ω     48.00  80.00   0.50    0.15    --  104.75 -61.00  60.00   64
 13  ω     32.00  64.00   0.50    0.15    --  104.75 -52.00  15.00   64
 14  ω    -24.00  61.00   0.50    0.05    --   47.20 -52.00  15.00  170
 15  ω     42.00  80.00   0.50    0.15    --  104.75 -61.00-120.00   76
 16  ω     18.00  95.00   0.50    0.05    --   47.20-125.00-180.00  154
 17  ω     54.00  80.00   0.50    0.15    --  104.75 -94.00 -90.00   52
 18  ω     45.00  88.00   0.50    0.15    --  104.75 -94.00 -30.00   86
 19  ω     -4.00  28.00   0.50    0.05    --  -47.20  19.00 -60.00   64
 20  ω    -55.00  25.00   0.50    0.05    --  -47.20  52.00 160.00  160
 21  ω    -55.00 -29.00   0.50    0.15    -- -102.00  52.00 160.00   52
 22  ω    -72.00 -29.00   0.50    0.15    -- -102.00  61.00 120.00   86
 23  ω    -71.00 -29.00   0.50    0.15    -- -102.00  61.00 -60.00   84
 24  ω    -57.00 -29.00   0.50    0.15    -- -102.00  61.00-180.00   56
 25  ω   -120.00 -33.00   0.50    0.05    --  -47.20 -52.00  15.00  174
 26  ω   -174.00 -88.00   0.50    0.15    -- -102.00 -52.00  15.00  172
 27  ω   -168.00-111.00   0.50    0.15    -- -102.00 -15.00  60.00  114
 28  ω   -174.00-108.00   0.50    0.15    -- -102.00 -45.00 -90.00  132
 29  ω   -175.00 -84.00   0.50    0.15    -- -102.00 -94.00   0.00  182
 30  ω   -120.00 -74.00   0.50    0.05    --  -47.20-125.00  90.00   92
 31  ω   -174.00-147.00   0.50    0.15    -- -102.00-125.00-180.00   54
 32  ω   -119.00 -93.00   0.50    0.15    -- -102.00-125.00-180.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0860916000
_diffrn_orient_matrix_UB_12      0.0022974000
_diffrn_orient_matrix_UB_13      0.0539165000
_diffrn_orient_matrix_UB_21      -0.0363511000
_diffrn_orient_matrix_UB_22      0.0569764000
_diffrn_orient_matrix_UB_23      0.0734800000
_diffrn_orient_matrix_UB_31      -0.0267237000
_diffrn_orient_matrix_UB_32      -0.0699686000
_diffrn_orient_matrix_UB_33      0.0615636000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7273
_reflns_number_total             7673
_reflns_odcompleteness_completeness 99.02
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_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       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.607
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         7673
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0337
_refine_ls_restrained_S_all      1.095
_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)+(0.0428P)²+3.9755P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.0927
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C30(H30), C34(H34), C24(H24), C8(H8), C2(H2), C27(H27), C32(H32),
 C25(H25), C3(H3), C4(H4), C31(H31), C12(H12), C33(H33), C26(H26), C11(H11),
 C10(H10), C9(H9)
2.b Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C20(H20A,H20B,H20C), C38(H38A,H38B,H38C), C43(H43A,H43B,
 H43C), C42(H42A,H42B,H42C), C40(H40A,H40B,H40C), C18(H18A,H18B,H18C), C41(H41A,
 H41B,H41C), C44(H44A,H44B,H44C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C),
 C21(H21A,H21B,H21C)
;
_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
Se22 Se 0.82122(2) 0.63722(2) 0.42838(2) 0.02894(8) Uani 1 1 d . . . . .
Se44 Se 0.71297(2) 0.47116(2) 0.02476(2) 0.03473(8) Uani 1 1 d . . . . .
P13 P 0.79607(3) 0.67952(3) 0.56709(3) 0.01724(11) Uani 1 1 d . . . . .
P35 P 0.70485(3) 0.35690(3) -0.03226(4) 0.02088(11) Uani 1 1 d . . . . .
C1 C 0.63411(13) 0.59830(12) 0.57265(15) 0.0214(4) Uani 1 1 d . . . . .
C14 C 0.88078(13) 0.64023(13) 0.65242(16) 0.0253(4) Uani 1 1 d . . . . .
C28 C 0.77843(13) 0.28441(12) 0.02256(14) 0.0216(4) Uani 1 1 d . . . . .
C7 C 0.63245(13) 0.57430(13) 0.46986(15) 0.0240(4) Uani 1 1 d . . . . .
C23 C 0.84996(13) 0.30176(13) 0.08106(14) 0.0224(4) Uani 1 1 d . . . . .
C6 C 0.69545(13) 0.64713(12) 0.61760(14) 0.0197(4) Uani 1 1 d . . . . .
C29 C 0.87324(13) 0.37952(12) 0.12418(15) 0.0226(4) Uani 1 1 d . . . . .
C5 C 0.68211(14) 0.66953(14) 0.71251(15) 0.0267(4) Uani 1 1 d . . . . .
H5 H 0.720773 0.702943 0.742777 0.032 Uiso 1 1 calc R U . . .
C30 C 0.83470(14) 0.40648(13) 0.20586(16) 0.0281(5) Uani 1 1 d . . . . .
H30 H 0.789973 0.378451 0.230335 0.034 Uiso 1 1 calc R U . . .
C34 C 0.94113(14) 0.42129(14) 0.08968(17) 0.0287(5) Uani 1 1 d . . . . .
H34 H 0.968714 0.403307 0.036317 0.034 Uiso 1 1 calc R U . . .
C24 C 0.90634(14) 0.24128(14) 0.10500(17) 0.0288(5) Uani 1 1 d . . . . .
H24 H 0.954294 0.252950 0.142188 0.035 Uiso 1 1 calc R U . . .
C8 C 0.60254(15) 0.62534(15) 0.39983(17) 0.0315(5) Uani 1 1 d . . . . .
H8 H 0.584905 0.675317 0.416538 0.038 Uiso 1 1 calc R U . . .
C2 C 0.56640(14) 0.57180(14) 0.62531(16) 0.0287(5) Uani 1 1 d . . . . .
H2 H 0.527064 0.538375 0.596230 0.034 Uiso 1 1 calc R U . . .
C27 C 0.76619(15) 0.20575(13) -0.00466(16) 0.0282(5) Uani 1 1 d . . . . .
H27 H 0.718370 0.192855 -0.041451 0.034 Uiso 1 1 calc R U . . .
C32 C 0.92810(17) 0.51614(14) 0.21524(19) 0.0367(6) Uani 1 1 d . . . . .
H32 H 0.946046 0.562111 0.245138 0.044 Uiso 1 1 calc R U . . .
C36 C 0.73662(15) 0.35953(14) -0.16093(16) 0.0289(5) Uani 1 1 d . . . . .
C25 C 0.89342(15) 0.16502(14) 0.07551(18) 0.0318(5) Uani 1 1 d . . . . .
H25 H 0.932330 0.126237 0.092225 0.038 Uiso 1 1 calc R U . . .
C17 C 0.78910(14) 0.78986(13) 0.56257(16) 0.0256(4) Uani 1 1 d . . . . .
C3 C 0.55592(14) 0.59369(15) 0.71941(17) 0.0322(5) Uani 1 1 d . . . . .
H3 H 0.510519 0.574875 0.753048 0.039 Uiso 1 1 calc R U . . .
C4 C 0.61368(15) 0.64373(16) 0.76249(16) 0.0320(5) Uani 1 1 d . . . . .
H4 H 0.606628 0.660094 0.825055 0.038 Uiso 1 1 calc R U . . .
C31 C 0.86192(17) 0.47425(14) 0.25111(18) 0.0342(5) Uani 1 1 d . . . . .
H31 H 0.835627 0.491547 0.305655 0.041 Uiso 1 1 calc R U . . .
C12 C 0.65401(14) 0.49835(15) 0.44437(19) 0.0322(5) Uani 1 1 d . . . . .
H12 H 0.670165 0.462353 0.491296 0.039 Uiso 1 1 calc R U . . .
C37 C 0.67490(18) 0.41156(17) -0.21832(19) 0.0413(6) Uani 1 1 d . . . . .
H37A H 0.621219 0.385777 -0.224658 0.062 Uiso 1 1 calc R U . . .
H37B H 0.696501 0.420974 -0.280536 0.062 Uiso 1 1 calc R U . . .
H37C H 0.668265 0.460542 -0.185735 0.062 Uiso 1 1 calc R U . . .
C33 C 0.96786(15) 0.48986(15) 0.1348(2) 0.0357(6) Uani 1 1 d . . . . .
H33 H 1.012611 0.518162 0.110792 0.043 Uiso 1 1 calc R U . . .
C39 C 0.59309(14) 0.31868(14) -0.01614(18) 0.0313(5) Uani 1 1 d . . . . .
C20 C 0.87000(18) 0.82321(15) 0.52237(18) 0.0366(6) Uani 1 1 d . . . . .
H20A H 0.914814 0.819651 0.569844 0.055 Uiso 1 1 calc R U . . .
H20B H 0.861245 0.877083 0.505102 0.055 Uiso 1 1 calc R U . . .
H20C H 0.884807 0.793844 0.466899 0.055 Uiso 1 1 calc R U . . .
C26 C 0.82223(16) 0.14691(13) 0.02100(18) 0.0317(5) Uani 1 1 d . . . . .
H26 H 0.812025 0.095562 0.001682 0.038 Uiso 1 1 calc R U . . .
C11 C 0.65146(17) 0.47621(17) 0.3492(2) 0.0431(7) Uani 1 1 d . . . . .
H11 H 0.667582 0.425799 0.332374 0.052 Uiso 1 1 calc R U . . .
C38 C 0.74292(18) 0.27911(16) -0.20919(18) 0.0381(6) Uani 1 1 d . . . . .
H38A H 0.786427 0.248839 -0.177473 0.057 Uiso 1 1 calc R U . . .
H38B H 0.756282 0.285978 -0.275031 0.057 Uiso 1 1 calc R U . . .
H38C H 0.689978 0.252223 -0.205249 0.057 Uiso 1 1 calc R U . . .
C10 C 0.62526(18) 0.52823(19) 0.27923(19) 0.0468(8) Uani 1 1 d . . . . .
H10 H 0.625400 0.513660 0.215267 0.056 Uiso 1 1 calc R U . . .
C43 C 0.82482(17) 0.39659(17) -0.16029(19) 0.0390(6) Uani 1 1 d . . . . .
H43A H 0.822405 0.448247 -0.133438 0.058 Uiso 1 1 calc R U . . .
H43B H 0.844031 0.399736 -0.224487 0.058 Uiso 1 1 calc R U . . .
H43C H 0.863190 0.364947 -0.122541 0.058 Uiso 1 1 calc R U . . .
C9 C 0.59878(17) 0.6022(2) 0.30469(18) 0.0430(7) Uani 1 1 d . . . . .
H9 H 0.578351 0.636621 0.258006 0.052 Uiso 1 1 calc R U . . .
C42 C 0.53119(17) 0.38783(17) -0.0297(2) 0.0457(7) Uani 1 1 d . . . . .
H42A H 0.545123 0.428102 0.015951 0.068 Uiso 1 1 calc R U . . .
H42B H 0.474652 0.369954 -0.020346 0.068 Uiso 1 1 calc R U . . .
H42C H 0.535280 0.408454 -0.093141 0.068 Uiso 1 1 calc R U . . .
C40 C 0.56221(17) 0.25376(17) -0.0849(2) 0.0430(6) Uani 1 1 d . . . . .
H40A H 0.565419 0.271893 -0.149555 0.065 Uiso 1 1 calc R U . . .
H40B H 0.504848 0.240673 -0.071834 0.065 Uiso 1 1 calc R U . . .
H40C H 0.597104 0.208201 -0.076232 0.065 Uiso 1 1 calc R U . . .
C18 C 0.7727(2) 0.83113(15) 0.6562(2) 0.0505(8) Uani 1 1 d . . . . .
H18A H 0.718408 0.815982 0.678285 0.076 Uiso 1 1 calc R U . . .
H18B H 0.773873 0.886794 0.646508 0.076 Uiso 1 1 calc R U . . .
H18C H 0.815516 0.816723 0.702857 0.076 Uiso 1 1 calc R U . . .
C41 C 0.58981(18) 0.29024(19) 0.0876(2) 0.0458(7) Uani 1 1 d . . . . .
H41A H 0.624130 0.244237 0.095534 0.069 Uiso 1 1 calc R U . . .
H41B H 0.532599 0.278015 0.102341 0.069 Uiso 1 1 calc R U . . .
H41C H 0.610658 0.330667 0.129672 0.069 Uiso 1 1 calc R U . . .
C44 C 0.7170(2) 0.80709(16) 0.4899(3) 0.0571(9) Uani 1 1 d . . . . .
H44A H 0.725686 0.777969 0.432425 0.086 Uiso 1 1 calc R U . . .
H44B H 0.715939 0.862086 0.475611 0.086 Uiso 1 1 calc R U . . .
H44C H 0.664254 0.791983 0.516272 0.086 Uiso 1 1 calc R U . . .
C15 C 0.96660(17) 0.6595(3) 0.6157(3) 0.0741(13) Uani 1 1 d . . . . .
H15A H 0.969327 0.643640 0.550108 0.111 Uiso 1 1 calc R U . . .
H15B H 1.009041 0.632259 0.653052 0.111 Uiso 1 1 calc R U . . .
H15C H 0.976130 0.714931 0.620468 0.111 Uiso 1 1 calc R U . . .
C16 C 0.8702(3) 0.55180(19) 0.6516(4) 0.0895(17) Uani 1 1 d . . . . .
H16A H 0.815996 0.538448 0.675592 0.134 Uiso 1 1 calc R U . . .
H16B H 0.913689 0.528310 0.691251 0.134 Uiso 1 1 calc R U . . .
H16C H 0.874171 0.532748 0.587418 0.134 Uiso 1 1 calc R U . . .
C21 C 0.8791(3) 0.6668(4) 0.7545(2) 0.106(2) Uani 1 1 d . . . . .
H21A H 0.882249 0.722929 0.757002 0.160 Uiso 1 1 calc R U . . .
H21B H 0.926386 0.644807 0.789639 0.160 Uiso 1 1 calc R U . . .
H21C H 0.827692 0.649650 0.782241 0.160 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se22 P13 2.1224(5) . ?
Se44 P35 2.1102(5) . ?
P13 C14 1.893(2) . ?
P13 C6 1.850(2) . ?
P13 C17 1.888(2) . ?
P35 C28 1.851(2) . ?
P35 C36 1.887(2) . ?
P35 C39 1.909(2) . ?
C1 C7 1.497(3) . ?
C1 C6 1.414(3) . ?
C1 C2 1.397(3) . ?
C14 C15 1.507(4) . ?
C14 C16 1.519(4) . ?
C14 C21 1.502(4) . ?
C28 C23 1.410(3) . ?
C28 C27 1.408(3) . ?
C7 C8 1.385(3) . ?
C7 C12 1.390(3) . ?
C23 C29 1.500(3) . ?
C23 C24 1.400(3) . ?
C6 C5 1.406(3) . ?
C29 C30 1.392(3) . ?
C29 C34 1.391(3) . ?
C5 H5 0.9300 . ?
C5 C4 1.382(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.382(3) . ?
C34 H34 0.9300 . ?
C34 C33 1.390(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.379(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.390(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.385(3) . ?
C27 H27 0.9300 . ?
C27 C26 1.381(3) . ?
C32 H32 0.9300 . ?
C32 C31 1.378(4) . ?
C32 C33 1.383(4) . ?
C36 C37 1.531(3) . ?
C36 C38 1.535(3) . ?
C36 C43 1.535(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.378(4) . ?
C17 C20 1.527(3) . ?
C17 C18 1.518(3) . ?
C17 C44 1.536(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.378(3) . ?
C4 H4 0.9300 . ?
C31 H31 0.9300 . ?
C12 H12 0.9300 . ?
C12 C11 1.386(4) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C33 H33 0.9300 . ?
C39 C42 1.543(4) . ?
C39 C40 1.538(3) . ?
C39 C41 1.534(4) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C26 H26 0.9300 . ?
C11 H11 0.9300 . ?
C11 C10 1.377(5) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C10 H10 0.9300 . ?
C10 C9 1.381(5) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C9 H9 0.9300 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?

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
C14 P13 Se22 107.92(7) . . ?
C6 P13 Se22 115.94(7) . . ?
C6 P13 C14 104.85(9) . . ?
C6 P13 C17 105.11(9) . . ?
C17 P13 Se22 108.74(7) . . ?
C17 P13 C14 114.48(10) . . ?
C28 P35 Se44 115.51(7) . . ?
C28 P35 C36 103.21(10) . . ?
C28 P35 C39 107.35(10) . . ?
C36 P35 Se44 108.94(8) . . ?
C36 P35 C39 113.43(11) . . ?
C39 P35 Se44 108.49(8) . . ?
C6 C1 C7 125.53(18) . . ?
C2 C1 C7 115.38(18) . . ?
C2 C1 C6 119.03(19) . . ?
C15 C14 P13 109.74(18) . . ?
C15 C14 C16 108.4(3) . . ?
C16 C14 P13 105.73(17) . . ?
C21 C14 P13 117.48(19) . . ?
C21 C14 C15 107.6(3) . . ?
C21 C14 C16 107.6(4) . . ?
C23 C28 P35 125.88(16) . . ?
C27 C28 P35 116.45(16) . . ?
C27 C28 C23 117.3(2) . . ?
C8 C7 C1 120.3(2) . . ?
C8 C7 C12 119.1(2) . . ?
C12 C7 C1 120.3(2) . . ?
C28 C23 C29 127.12(19) . . ?
C24 C23 C28 118.7(2) . . ?
C24 C23 C29 114.14(19) . . ?
C1 C6 P13 126.55(15) . . ?
C5 C6 P13 115.94(15) . . ?
C5 C6 C1 117.37(18) . . ?
C30 C29 C23 120.98(19) . . ?
C34 C29 C23 119.83(19) . . ?
C34 C29 C30 118.7(2) . . ?
C6 C5 H5 118.8 . . ?
C4 C5 C6 122.4(2) . . ?
C4 C5 H5 118.8 . . ?
C29 C30 H30 119.5 . . ?
C31 C30 C29 121.0(2) . . ?
C31 C30 H30 119.5 . . ?
C29 C34 H34 119.9 . . ?
C33 C34 C29 120.2(2) . . ?
C33 C34 H34 119.9 . . ?
C23 C24 H24 118.8 . . ?
C25 C24 C23 122.5(2) . . ?
C25 C24 H24 118.8 . . ?
C7 C8 H8 119.9 . . ?
C7 C8 C9 120.3(2) . . ?
C9 C8 H8 119.9 . . ?
C1 C2 H2 118.9 . . ?
C3 C2 C1 122.2(2) . . ?
C3 C2 H2 118.9 . . ?
C28 C27 H27 118.6 . . ?
C26 C27 C28 122.7(2) . . ?
C26 C27 H27 118.6 . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 120.0(2) . . ?
C33 C32 H32 120.0 . . ?
C37 C36 P35 109.27(17) . . ?
C37 C36 C38 109.7(2) . . ?
C37 C36 C43 109.4(2) . . ?
C38 C36 P35 114.98(16) . . ?
C38 C36 C43 107.4(2) . . ?
C43 C36 P35 105.94(16) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 C24 119.3(2) . . ?
C26 C25 H25 120.4 . . ?
C20 C17 P13 109.58(16) . . ?
C20 C17 C44 107.5(2) . . ?
C18 C17 P13 116.46(17) . . ?
C18 C17 C20 108.3(2) . . ?
C18 C17 C44 109.9(2) . . ?
C44 C17 P13 104.77(16) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 119.1(2) . . ?
C4 C3 H3 120.5 . . ?
C5 C4 H4 120.1 . . ?
C3 C4 C5 119.8(2) . . ?
C3 C4 H4 120.1 . . ?
C30 C31 H31 120.1 . . ?
C32 C31 C30 119.9(2) . . ?
C32 C31 H31 120.1 . . ?
C7 C12 H12 119.9 . . ?
C11 C12 C7 120.1(3) . . ?
C11 C12 H12 119.9 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C33 H33 119.9 . . ?
C32 C33 C34 120.2(2) . . ?
C32 C33 H33 119.9 . . ?
C42 C39 P35 108.27(17) . . ?
C40 C39 P35 116.80(17) . . ?
C40 C39 C42 106.6(2) . . ?
C41 C39 P35 106.21(17) . . ?
C41 C39 C42 108.6(2) . . ?
C41 C39 C40 110.2(2) . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C27 C26 H26 120.3 . . ?
C25 C26 C27 119.4(2) . . ?
C25 C26 H26 120.3 . . ?
C12 C11 H11 119.7 . . ?
C10 C11 C12 120.5(3) . . ?
C10 C11 H11 119.7 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C11 C10 H10 120.2 . . ?
C11 C10 C9 119.6(2) . . ?
C9 C10 H10 120.2 . . ?
C36 C43 H43A 109.5 . . ?
C36 C43 H43B 109.5 . . ?
C36 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.2(3) . . ?
C10 C9 H9 119.9 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C17 C44 H44A 109.5 . . ?
C17 C44 H44B 109.5 . . ?
C17 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C21 H21A 109.5 . . ?
C14 C21 H21B 109.5 . . ?
C14 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Se22 P13 C14 C15 52.9(3) . . . . ?
Se22 P13 C14 C16 -63.8(3) . . . . ?
Se22 P13 C14 C21 176.2(3) . . . . ?
Se22 P13 C6 C1 -0.8(2) . . . . ?
Se22 P13 C6 C5 174.71(15) . . . . ?
Se22 P13 C17 C20 -55.73(17) . . . . ?
Se22 P13 C17 C18 -179.04(19) . . . . ?
Se22 P13 C17 C44 59.4(2) . . . . ?
Se44 P35 C28 C23 -15.4(2) . . . . ?
Se44 P35 C28 C27 171.29(14) . . . . ?
Se44 P35 C36 C37 -62.38(18) . . . . ?
Se44 P35 C36 C38 173.81(16) . . . . ?
Se44 P35 C36 C43 55.35(18) . . . . ?
P13 C6 C5 C4 -174.0(2) . . . . ?
P35 C28 C23 C29 11.1(3) . . . . ?
P35 C28 C23 C24 -170.35(16) . . . . ?
P35 C28 C27 C26 171.75(18) . . . . ?
C1 C7 C8 C9 -178.2(2) . . . . ?
C1 C7 C12 C11 179.3(2) . . . . ?
C1 C6 C5 C4 2.0(3) . . . . ?
C1 C2 C3 C4 0.5(4) . . . . ?
C14 P13 C6 C1 -119.69(19) . . . . ?
C14 P13 C6 C5 55.83(19) . . . . ?
C14 P13 C17 C20 65.04(19) . . . . ?
C14 P13 C17 C18 -58.3(2) . . . . ?
C14 P13 C17 C44 -179.9(2) . . . . ?
C28 P35 C36 C37 174.38(17) . . . . ?
C28 P35 C36 C38 50.6(2) . . . . ?
C28 P35 C36 C43 -67.89(18) . . . . ?
C28 C23 C29 C30 79.1(3) . . . . ?
C28 C23 C29 C34 -108.8(2) . . . . ?
C28 C23 C24 C25 -1.7(3) . . . . ?
C28 C27 C26 C25 0.0(4) . . . . ?
C7 C1 C6 P13 -10.6(3) . . . . ?
C7 C1 C6 C5 173.9(2) . . . . ?
C7 C1 C2 C3 -175.4(2) . . . . ?
C7 C8 C9 C10 -0.3(4) . . . . ?
C7 C12 C11 C10 -1.9(4) . . . . ?
C23 C28 C27 C26 -2.1(3) . . . . ?
C23 C29 C30 C31 173.5(2) . . . . ?
C23 C29 C34 C33 -174.2(2) . . . . ?
C23 C24 C25 C26 -0.5(4) . . . . ?
C6 P13 C14 C15 177.1(2) . . . . ?
C6 P13 C14 C16 60.4(3) . . . . ?
C6 P13 C14 C21 -59.7(3) . . . . ?
C6 P13 C17 C20 179.53(16) . . . . ?
C6 P13 C17 C18 56.2(2) . . . . ?
C6 P13 C17 C44 -65.4(2) . . . . ?
C6 C1 C7 C8 -79.1(3) . . . . ?
C6 C1 C7 C12 106.5(3) . . . . ?
C6 C1 C2 C3 2.0(3) . . . . ?
C6 C5 C4 C3 0.5(4) . . . . ?
C29 C23 C24 C25 177.1(2) . . . . ?
C29 C30 C31 C32 0.1(4) . . . . ?
C29 C34 C33 C32 1.2(4) . . . . ?
C30 C29 C34 C33 -1.9(3) . . . . ?
C34 C29 C30 C31 1.3(3) . . . . ?
C24 C23 C29 C30 -99.6(2) . . . . ?
C24 C23 C29 C34 72.5(3) . . . . ?
C24 C25 C26 C27 1.3(4) . . . . ?
C8 C7 C12 C11 4.8(3) . . . . ?
C2 C1 C7 C8 98.1(3) . . . . ?
C2 C1 C7 C12 -76.4(3) . . . . ?
C2 C1 C6 P13 172.32(17) . . . . ?
C2 C1 C6 C5 -3.1(3) . . . . ?
C2 C3 C4 C5 -1.8(4) . . . . ?
C27 C28 C23 C29 -175.7(2) . . . . ?
C27 C28 C23 C24 2.9(3) . . . . ?
C36 P35 C28 C23 103.36(18) . . . . ?
C36 P35 C28 C27 -69.93(18) . . . . ?
C17 P13 C14 C15 -68.3(3) . . . . ?
C17 P13 C14 C16 175.0(3) . . . . ?
C17 P13 C14 C21 55.0(3) . . . . ?
C17 P13 C6 C1 119.28(19) . . . . ?
C17 P13 C6 C5 -65.21(19) . . . . ?
C31 C32 C33 C34 0.2(4) . . . . ?
C12 C7 C8 C9 -3.6(3) . . . . ?
C12 C11 C10 C9 -2.1(4) . . . . ?
C33 C32 C31 C30 -0.8(4) . . . . ?
C39 P35 C28 C23 -136.56(18) . . . . ?
C39 P35 C28 C27 50.15(19) . . . . ?
C39 P35 C36 C37 58.6(2) . . . . ?
C39 P35 C36 C38 -65.3(2) . . . . ?
C39 P35 C36 C43 176.29(16) . . . . ?
C11 C10 C9 C8 3.2(4) . . . . ?

_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 3.034
_oxdiff_exptl_absorpt_empirical_full_min 0.578
####################################################################### 
# 
# 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_cm_uj13_lt_auto
_database_code_depnum_ccdc_archive 'CCDC 2120401'
loop_
_audit_author_name
_audit_author_address
'Frederick Malan'
;University of Pretoria
South Africa
;
_audit_update_record             
;
2022-01-18 deposited with the CCDC.	2022-02-02 downloaded from the CCDC.
;
_audit_creation_date             2022-01-18
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2018.12.18 svn.r3554 for Rigaku Oxford Diffraction, GUI svn.r1)
;
_shelxl_version_number           2013-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'C41 H46 Cl O P2 Rh, C H2 Cl2, C0.59 H1.18 Cl1.17, C0.41 H0.82 Cl0.83'
_chemical_formula_sum            'C43 H50 Cl5 O P2 Rh'
_chemical_formula_weight         924.93
_chemical_melting_point          ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh 0.0927 3.6045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   17.93190(10)
_cell_length_b                   17.95520(10)
_cell_length_c                   26.01420(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8375.81(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    68804
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      78.8450
_cell_measurement_theta_min      2.9240
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.208
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60531
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.97a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3808
_exptl_crystal_size_max          0.234
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.145
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0150
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            86764
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.147
_diffrn_reflns_theta_min         3.398
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     33.00 118.00   0.50    0.06    --   46.95  52.00 129.00  170
  2  ω     98.00 178.00   0.50    0.20    --  110.25  45.00 120.00  160
  3  ω     98.00 178.00   0.50    0.20    --  110.25  30.00  90.00  160
  4  ω     98.00 178.00   0.50    0.20    --  110.25  45.00  30.00  160
  5  ω     98.00 178.00   0.50    0.20    --  110.25  30.00 -30.00  160
  6  ω     98.00 178.00   0.50    0.20    --  110.25  30.00-120.00  160
  7  ω     97.00 175.00   0.50    0.20    --  110.25  15.00-180.00  156
  8  ω     32.00 118.00   0.50    0.06    --   46.95  57.00-120.00  172
  9  ω     88.00 178.00   0.50    0.20    --  110.25 107.00  -2.00  180
 10  ω     38.00  80.00   0.50    0.20    --  110.25 -61.00 -60.00   84
 11  ω     38.00  80.00   0.50    0.20    --  110.25 -61.00 -90.00   84
 12  ω     38.00  80.00   0.50    0.20    --  110.25 -61.00-120.00   84
 13  ω     38.00 133.00   0.50    0.20    --  110.25 -77.00-120.00  190
 14  ω     38.00  64.00   0.50    0.20    --  110.25 -52.00 -16.00   52
 15  ω    -27.00  13.00   0.50    0.06    --   46.95 -19.00 -30.00   80
 16  ω     38.00  80.00   0.50    0.20    --  110.25 -61.00 120.00   84
 17  ω     38.00 106.00   0.50    0.20    --  110.25 -94.00 120.00  136
 18  ω     38.00 111.00   0.50    0.20    --  110.25-125.00  90.00  146
 19  ω     38.00 111.00   0.50    0.20    --  110.25-125.00-120.00  146
 20  ω     18.00  95.00   0.50    0.06    --   46.95-125.00-150.00  154
 21  ω     -5.00  29.00   0.50    0.06    --  -46.95  19.00 -60.00   68
 22  ω     -5.00  29.00   0.50    0.06    --  -46.95  19.00-120.00   68
 23  ω     -5.00  29.00   0.50    0.06    --  -46.95  19.00-180.00   68
 24  ω     -5.00  29.00   0.50    0.06    --  -46.95  19.00 -90.00   68
 25  ω    -56.00 -29.00   0.50    0.20    -- -102.00  52.00 129.00   54
 26  ω   -112.00 -87.00   0.50    0.20    -- -102.00 125.00 -30.00   50
 27  ω   -118.00 -33.00   0.50    0.06    --  -46.95 -52.00 -16.00  170
 28  ω   -175.00 -79.00   0.50    0.20    -- -102.00 -77.00 -60.00  192
 29  ω   -174.00 -88.00   0.50    0.20    -- -102.00 -52.00 -16.00  172
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0615605000
_diffrn_orient_matrix_UB_12      0.0298518000
_diffrn_orient_matrix_UB_13      0.0358379000
_diffrn_orient_matrix_UB_21      -0.0330994000
_diffrn_orient_matrix_UB_22      0.0451118000
_diffrn_orient_matrix_UB_23      -0.0449022000
_diffrn_orient_matrix_UB_31      -0.0499723000
_diffrn_orient_matrix_UB_32      -0.0665860000
_diffrn_orient_matrix_UB_33      -0.0143737000
_diffrn_oxdiff_digest_frames     
;
01b5f7dd97127c66057145813de364c03700064ac8a
;
_diffrn_oxdiff_digest_hkl        
;
0197b0faa148b244c30c09f488fc63b3f47d8b
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8609
_reflns_number_total             8963
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_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       'CrysAlisPro 1.171.41.97a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.97a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.97a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         8963
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0248
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0306P)²+5.9856P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0625
_refine_ls_wR_factor_ref         0.0631
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Others
 Sof(H9BC)=Sof(H9BD)=Sof(C6B)=Sof(H6BA)=Sof(H6BB)=Sof(Cl4B)=1-FVAR(1)
 Sof(H9AA)=Sof(H9AB)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(Cl4A)=FVAR(1)
 Sof(Cl5B)=1-FVAR(2)
 Sof(Cl5A)=FVAR(2)
 Sof(Cl2B)=1-FVAR(3)
 Sof(Cl2A)=FVAR(3)
 Sof(Cl3B)=1-FVAR(4)
 Sof(Cl3A)=FVAR(4)
3.a Ternary CH refined with riding coordinates:
 C25(H25), C33(H33), C37(H37), C29(H29)
3.b Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B), C40(H40A,H40B), C26(H26A,H26B), C28(H28A,H28B), C38(H38A,
 H38B), C32(H32A,H32B), C30(H30A,H30B), C39(H39A,H39B), C27(H27A,H27B),
 C36(H36A,H36B), C31(H31A,H31B), C35(H35A,H35B), C9(H9AA,H9AB), C9(H9BC,H9BD),
 C6A(H6AA,H6AB), C6B(H6BA,H6BB)
3.c Aromatic/amide H refined with riding coordinates:
 C18(H18), C20(H20), C17(H17), C46(H46), C48(H48), C15(H15), C16(H16),
 C24(H24), C51(H51), C23(H23), C42(H42), C45(H45), C21(H21), C50(H50), C22(H22),
  C49(H49), C44(H44), C43(H43)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.50837(2) 0.23041(2) 0.37608(2) 0.01354(4) Uani 1 1 d . . . . .
Cl1 Cl 0.50789(2) 0.09865(2) 0.38328(2) 0.02137(8) Uani 1 1 d . . . . .
P1 P 0.56776(2) 0.23572(2) 0.45538(2) 0.01414(8) Uani 1 1 d . . . . .
P2 P 0.44898(2) 0.21455(2) 0.29762(2) 0.01529(8) Uani 1 1 d . . . . .
O11 O 0.50584(8) 0.39436(7) 0.36659(6) 0.0347(3) Uani 1 1 d . . . . .
C53 C 0.51154(8) 0.19427(9) 0.50687(6) 0.0176(3) Uani 1 1 d . . . . .
C14 C 0.45904(9) 0.23395(9) 0.53627(6) 0.0202(3) Uani 1 1 d . . . . .
C25 C 0.36075(9) 0.16237(10) 0.30341(6) 0.0219(3) Uani 1 1 d . . . . .
H25 H 0.3724 0.1131 0.3194 0.026 Uiso 1 1 calc R . . . .
C33 C 0.60570(9) 0.32514(9) 0.47864(6) 0.0190(3) Uani 1 1 d . . . . .
H33 H 0.5634 0.3613 0.4810 0.023 Uiso 1 1 calc R . . . .
C41 C 0.58003(9) 0.27602(10) 0.22134(7) 0.0256(4) Uani 1 1 d . . . . .
C37 C 0.65779(9) 0.18595(9) 0.45739(6) 0.0218(3) Uani 1 1 d . . . . .
H37 H 0.6484 0.1330 0.4473 0.026 Uiso 1 1 calc R . . . .
C19 C 0.43908(9) 0.31293(10) 0.52587(6) 0.0229(3) Uani 1 1 d . . . . .
C34 C 0.63911(10) 0.31617(10) 0.53283(6) 0.0260(3) Uani 1 1 d . . . . .
H34A H 0.6559 0.3657 0.5449 0.031 Uiso 1 1 calc R . . . .
H34B H 0.5991 0.2993 0.5563 0.031 Uiso 1 1 calc R . . . .
C47 C 0.55748(9) 0.19639(10) 0.21760(6) 0.0239(3) Uani 1 1 d . . . . .
C18 C 0.52102(10) 0.11818(10) 0.51661(6) 0.0231(3) Uani 1 1 d . . . . .
H18 H 0.5548 0.0903 0.4961 0.028 Uiso 1 1 calc R . . . .
C29 C 0.40715(9) 0.29534(10) 0.26426(6) 0.0212(3) Uani 1 1 d . . . . .
H29 H 0.4478 0.3320 0.2570 0.025 Uiso 1 1 calc R . . . .
C40 C 0.66079(9) 0.35453(10) 0.43764(7) 0.0248(3) Uani 1 1 d . . . . .
H40A H 0.6321 0.3651 0.4059 0.030 Uiso 1 1 calc R . . . .
H40B H 0.6812 0.4025 0.4500 0.030 Uiso 1 1 calc R . . . .
C20 C 0.40758(9) 0.33272(10) 0.47888(7) 0.0258(3) Uani 1 1 d . . . . .
H20 H 0.3987 0.2955 0.4537 0.031 Uiso 1 1 calc R . . . .
C17 C 0.48204(11) 0.08268(11) 0.55569(7) 0.0300(4) Uani 1 1 d . . . . .
H17 H 0.4888 0.0309 0.5614 0.036 Uiso 1 1 calc R . . . .
C26 C 0.31229(9) 0.20651(11) 0.34168(6) 0.0269(4) Uani 1 1 d . . . . .
H26A H 0.2670 0.1770 0.3493 0.032 Uiso 1 1 calc R . . . .
H26B H 0.3404 0.2120 0.3742 0.032 Uiso 1 1 calc R . . . .
C28 C 0.35084(10) 0.33260(10) 0.30148(7) 0.0264(4) Uani 1 1 d . . . . .
H28A H 0.3794 0.3536 0.3307 0.032 Uiso 1 1 calc R . . . .
H28B H 0.3275 0.3749 0.2832 0.032 Uiso 1 1 calc R . . . .
C46 C 0.61304(9) 0.30277(11) 0.26602(7) 0.0270(4) Uani 1 1 d . . . . .
H46 H 0.6181 0.2709 0.2950 0.032 Uiso 1 1 calc R . . . .
C38 C 0.70725(10) 0.22153(11) 0.41547(7) 0.0288(4) Uani 1 1 d . . . . .
H38A H 0.7544 0.1930 0.4134 0.035 Uiso 1 1 calc R . . . .
H38B H 0.6816 0.2162 0.3820 0.035 Uiso 1 1 calc R . . . .
C32 C 0.32292(10) 0.14740(11) 0.25111(7) 0.0307(4) Uani 1 1 d . . . . .
H32A H 0.3538 0.1109 0.2321 0.037 Uiso 1 1 calc R . . . .
H32B H 0.2741 0.1235 0.2578 0.037 Uiso 1 1 calc R . . . .
C48 C 0.59227(11) 0.15233(12) 0.18012(7) 0.0342(4) Uani 1 1 d . . . . .
H48 H 0.6263 0.1749 0.1569 0.041 Uiso 1 1 calc R . . . .
C30 C 0.37385(10) 0.27075(11) 0.21255(6) 0.0280(4) Uani 1 1 d . . . . .
H30A H 0.3559 0.3156 0.1942 0.034 Uiso 1 1 calc R . . . .
H30B H 0.4142 0.2485 0.1916 0.034 Uiso 1 1 calc R . . . .
C15 C 0.42207(10) 0.19737(11) 0.57644(6) 0.0271(4) Uani 1 1 d . . . . .
H15 H 0.3884 0.2246 0.5974 0.032 Uiso 1 1 calc R . . . .
C16 C 0.43347(11) 0.12287(12) 0.58623(7) 0.0326(4) Uani 1 1 d . . . . .
H16 H 0.4081 0.0992 0.6138 0.039 Uiso 1 1 calc R . . . .
C39 C 0.72662(10) 0.30402(11) 0.42318(8) 0.0318(4) Uani 1 1 d . . . . .
H39A H 0.7492 0.3231 0.3910 0.038 Uiso 1 1 calc R . . . .
H39B H 0.7648 0.3078 0.4505 0.038 Uiso 1 1 calc R . . . .
C27 C 0.28813(10) 0.28397(11) 0.32362(7) 0.0309(4) Uani 1 1 d . . . . .
H27A H 0.2654 0.3106 0.3531 0.037 Uiso 1 1 calc R . . . .
H27B H 0.2491 0.2781 0.2970 0.037 Uiso 1 1 calc R . . . .
C36 C 0.69227(10) 0.18569(11) 0.51158(7) 0.0292(4) Uani 1 1 d . . . . .
H36A H 0.6596 0.1558 0.5343 0.035 Uiso 1 1 calc R . . . .
H36B H 0.7410 0.1599 0.5097 0.035 Uiso 1 1 calc R . . . .
C52 C 0.50515(9) 0.16277(10) 0.25057(6) 0.0207(3) Uani 1 1 d . . . . .
C24 C 0.45004(11) 0.36823(12) 0.56279(8) 0.0360(4) Uani 1 1 d . . . . .
H24 H 0.4699 0.3555 0.5955 0.043 Uiso 1 1 calc R . . . .
C31 C 0.30969(11) 0.21482(12) 0.21580(7) 0.0349(4) Uani 1 1 d . . . . .
H31A H 0.2991 0.1962 0.1807 0.042 Uiso 1 1 calc R . . . .
H31B H 0.2646 0.2414 0.2279 0.042 Uiso 1 1 calc R . . . .
C51 C 0.49433(10) 0.08580(10) 0.24742(7) 0.0280(4) Uani 1 1 d . . . . .
H51 H 0.4615 0.0622 0.2710 0.034 Uiso 1 1 calc R . . . .
C23 C 0.43202(13) 0.44184(13) 0.55190(10) 0.0492(6) Uani 1 1 d . . . . .
H23 H 0.4402 0.4794 0.5770 0.059 Uiso 1 1 calc R . . . .
C42 C 0.57302(11) 0.32354(13) 0.17924(8) 0.0390(5) Uani 1 1 d . . . . .
H42 H 0.5510 0.3059 0.1483 0.047 Uiso 1 1 calc R . . . .
C45 C 0.63876(11) 0.37562(12) 0.26879(8) 0.0369(4) Uani 1 1 d . . . . .
H45 H 0.6613 0.3934 0.2995 0.044 Uiso 1 1 calc R . . . .
C21 C 0.38908(11) 0.40634(11) 0.46849(9) 0.0375(4) Uani 1 1 d . . . . .
H21 H 0.3674 0.4192 0.4364 0.045 Uiso 1 1 calc R . . . .
C50 C 0.53026(12) 0.04323(12) 0.21071(8) 0.0379(5) Uani 1 1 d . . . . .
H50 H 0.5220 -0.0090 0.2092 0.046 Uiso 1 1 calc R . . . .
C35 C 0.70470(11) 0.26178(11) 0.53714(7) 0.0335(4) Uani 1 1 d . . . . .
H35A H 0.7157 0.2537 0.5740 0.040 Uiso 1 1 calc R . . . .
H35B H 0.7492 0.2852 0.5215 0.040 Uiso 1 1 calc R . . . .
C22 C 0.40223(13) 0.46053(12) 0.50473(11) 0.0494(6) Uani 1 1 d . . . . .
H22 H 0.3908 0.5110 0.4973 0.059 Uiso 1 1 calc R . . . .
C49 C 0.57828(12) 0.07685(13) 0.17611(8) 0.0416(5) Uani 1 1 d . . . . .
H49 H 0.6014 0.0483 0.1498 0.050 Uiso 1 1 calc R . . . .
C12 C 0.50704(10) 0.33059(10) 0.37021(6) 0.0220(3) Uani 1 1 d . . . . .
C44 C 0.63140(12) 0.42216(12) 0.22675(10) 0.0453(5) Uani 1 1 d . . . . .
H44 H 0.6493 0.4719 0.2284 0.054 Uiso 1 1 calc R . . . .
C9 C 0.81127(13) 0.54988(13) 0.33937(10) 0.0456(5) Uani 1 1 d . . . . .
H9AA H 0.8099 0.5978 0.3206 0.055 Uiso 0.59(2) 1 calc R . P A 1
H9AB H 0.8545 0.5509 0.3630 0.055 Uiso 0.59(2) 1 calc R . P A 1
H9BC H 0.8571 0.5535 0.3604 0.055 Uiso 0.41(2) 1 calc R . P A 2
H9BD H 0.8015 0.5996 0.3244 0.055 Uiso 0.41(2) 1 calc R . P A 2
C43 C 0.59806(13) 0.39644(14) 0.18230(10) 0.0509(6) Uani 1 1 d . . . . .
H43 H 0.5923 0.4288 0.1537 0.061 Uiso 1 1 calc R . . . .
C6A C 0.1726(6) 0.5538(6) 0.4401(4) 0.066(2) Uani 0.59(2) 1 d . . P A 1
H6AA H 0.1766 0.6088 0.4405 0.079 Uiso 0.59(2) 1 calc R . P A 1
H6AB H 0.1202 0.5407 0.4321 0.079 Uiso 0.59(2) 1 calc R . P A 1
Cl4A Cl 0.72619(19) 0.53894(19) 0.37601(14) 0.0481(9) Uani 0.59(2) 1 d . . P A
1
Cl5A Cl 0.8214(2) 0.4783(2) 0.2966(2) 0.0541(11) Uani 0.64(3) 1 d . . P A 1
Cl2A Cl 0.19548(14) 0.51942(13) 0.49983(15) 0.0489(8) Uani 0.72(3) 1 d . . P A
1
Cl3A Cl 0.2396(4) 0.5125(5) 0.3852(4) 0.0569(13) Uani 0.44(6) 1 d . . P A 1
C6B C 0.1663(5) 0.5231(11) 0.4277(5) 0.059(4) Uani 0.41(2) 1 d . . P A 2
H6BA H 0.1356 0.4775 0.4244 0.071 Uiso 0.41(2) 1 calc R . P A 2
H6BB H 0.1347 0.5661 0.4181 0.071 Uiso 0.41(2) 1 calc R . P A 2
Cl4B Cl 0.7409(8) 0.5266(7) 0.3768(3) 0.099(2) Uani 0.41(2) 1 d . . P A 2
Cl5B Cl 0.8264(4) 0.4843(6) 0.2882(6) 0.102(4) Uani 0.36(3) 1 d . . P A 2
Cl2B Cl 0.1928(6) 0.5324(14) 0.4889(9) 0.095(3) Uani 0.28(3) 1 d . . P A 2
Cl3B Cl 0.2298(9) 0.5184(6) 0.3919(6) 0.0715(15) Uani 0.56(6) 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 Cl1 2.3732(4) . ?
Rh1 P1 2.3234(4) . ?
Rh1 P2 2.3198(4) . ?
Rh1 C12 1.8055(18) . ?
P1 C53 1.8343(16) . ?
P1 C33 1.8458(16) . ?
P1 C37 1.8460(16) . ?
P2 C25 1.8449(16) . ?
P2 C29 1.8494(16) . ?
P2 C52 1.8377(17) . ?
O11 C12 1.149(2) . ?
C53 C14 1.407(2) . ?
C53 C18 1.400(2) . ?
C14 C19 1.487(2) . ?
C14 C15 1.401(2) . ?
C25 C26 1.541(2) . ?
C25 C32 1.544(2) . ?
C33 C34 1.540(2) . ?
C33 C40 1.547(2) . ?
C41 C47 1.489(3) . ?
C41 C46 1.390(2) . ?
C41 C42 1.394(3) . ?
C37 C38 1.544(2) . ?
C37 C36 1.539(2) . ?
C19 C20 1.393(2) . ?
C19 C24 1.395(2) . ?
C34 C35 1.533(3) . ?
C47 C48 1.402(2) . ?
C47 C52 1.407(2) . ?
C18 C17 1.389(2) . ?
C29 C28 1.551(2) . ?
C29 C30 1.537(2) . ?
C40 C39 1.535(2) . ?
C20 C21 1.389(3) . ?
C17 C16 1.382(3) . ?
C26 C27 1.531(3) . ?
C28 C27 1.536(3) . ?
C46 C45 1.389(3) . ?
C38 C39 1.534(3) . ?
C32 C31 1.538(3) . ?
C48 C49 1.382(3) . ?
C30 C31 1.530(3) . ?
C15 C16 1.377(3) . ?
C36 C35 1.536(3) . ?
C52 C51 1.398(3) . ?
C24 C23 1.390(3) . ?
C51 C50 1.383(3) . ?
C23 C22 1.380(4) . ?
C42 C43 1.386(3) . ?
C45 C44 1.383(3) . ?
C21 C22 1.375(3) . ?
C50 C49 1.384(3) . ?
C44 C43 1.381(4) . ?
C9 Cl4A 1.810(4) . ?
C9 Cl5A 1.710(4) . ?
C9 Cl4B 1.648(10) . ?
C9 Cl5B 1.797(9) . ?
C6A Cl2A 1.721(10) . ?
C6A Cl3A 2.007(14) . ?
C6B Cl2B 1.67(3) . ?
C6B Cl3B 1.47(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
P1 Rh1 Cl1 88.427(13) . . ?
P2 Rh1 Cl1 86.868(14) . . ?
P2 Rh1 P1 175.295(14) . . ?
C12 Rh1 Cl1 178.98(5) . . ?
C12 Rh1 P1 92.31(5) . . ?
C12 Rh1 P2 92.39(5) . . ?
C53 P1 Rh1 112.32(5) . . ?
C53 P1 C33 108.42(7) . . ?
C53 P1 C37 105.28(7) . . ?
C33 P1 Rh1 119.72(5) . . ?
C33 P1 C37 95.13(7) . . ?
C37 P1 Rh1 113.97(5) . . ?
C25 P2 Rh1 112.60(5) . . ?
C25 P2 C29 95.10(8) . . ?
C29 P2 Rh1 120.19(5) . . ?
C52 P2 Rh1 113.35(5) . . ?
C52 P2 C25 105.51(8) . . ?
C52 P2 C29 107.85(7) . . ?
C14 C53 P1 124.01(12) . . ?
C18 C53 P1 117.48(12) . . ?
C18 C53 C14 118.50(15) . . ?
C53 C14 C19 123.03(14) . . ?
C15 C14 C53 119.00(16) . . ?
C15 C14 C19 117.95(15) . . ?
C26 C25 P2 105.97(12) . . ?
C26 C25 C32 114.28(14) . . ?
C32 C25 P2 113.16(12) . . ?
C34 C33 P1 110.64(11) . . ?
C34 C33 C40 114.74(13) . . ?
C40 C33 P1 107.82(11) . . ?
C46 C41 C47 120.14(16) . . ?
C46 C41 C42 118.93(18) . . ?
C42 C41 C47 120.79(17) . . ?
C38 C37 P1 106.38(11) . . ?
C36 C37 P1 112.26(11) . . ?
C36 C37 C38 114.67(14) . . ?
C20 C19 C14 120.04(15) . . ?
C20 C19 C24 118.66(18) . . ?
C24 C19 C14 121.30(16) . . ?
C35 C34 C33 115.60(14) . . ?
C48 C47 C41 117.81(16) . . ?
C48 C47 C52 118.58(17) . . ?
C52 C47 C41 123.58(15) . . ?
C17 C18 C53 121.29(17) . . ?
C28 C29 P2 108.02(11) . . ?
C30 C29 P2 110.06(12) . . ?
C30 C29 C28 114.69(14) . . ?
C39 C40 C33 117.29(15) . . ?
C21 C20 C19 120.69(18) . . ?
C16 C17 C18 119.88(18) . . ?
C27 C26 C25 115.38(14) . . ?
C27 C28 C29 117.76(15) . . ?
C45 C46 C41 120.68(18) . . ?
C39 C38 C37 115.91(14) . . ?
C31 C32 C25 117.19(15) . . ?
C49 C48 C47 121.67(18) . . ?
C31 C30 C29 115.63(14) . . ?
C16 C15 C14 121.54(17) . . ?
C15 C16 C17 119.64(16) . . ?
C38 C39 C40 115.35(14) . . ?
C26 C27 C28 115.11(14) . . ?
C35 C36 C37 116.87(15) . . ?
C47 C52 P2 123.66(13) . . ?
C51 C52 P2 117.60(13) . . ?
C51 C52 C47 118.74(16) . . ?
C23 C24 C19 120.2(2) . . ?
C30 C31 C32 115.71(15) . . ?
C50 C51 C52 121.50(18) . . ?
C22 C23 C24 120.2(2) . . ?
C43 C42 C41 120.2(2) . . ?
C44 C45 C46 119.8(2) . . ?
C22 C21 C20 119.9(2) . . ?
C51 C50 C49 119.9(2) . . ?
C34 C35 C36 115.07(14) . . ?
C21 C22 C23 120.3(2) . . ?
C48 C49 C50 119.43(17) . . ?
O11 C12 Rh1 179.7(2) . . ?
C43 C44 C45 120.1(2) . . ?
Cl5A C9 Cl4A 110.5(3) . . ?
Cl4B C9 Cl5B 112.8(5) . . ?
C44 C43 C42 120.3(2) . . ?
Cl2A C6A Cl3A 111.5(5) . . ?
Cl3B C6B Cl2B 112.9(7) . . ?

_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 1.530
_oxdiff_exptl_absorpt_empirical_full_min 0.719
####################################################################### 
# 
# 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_cm_uj08_lt
_database_code_depnum_ccdc_archive 'CCDC 2052006'
loop_
_audit_author_name
_audit_author_address
'Frederick Malan'
;University of Pretoria
South Africa
;
_audit_update_record             
;
2020-12-22 deposited with the CCDC.	2022-02-02 downloaded from the CCDC.
;
_audit_creation_date             2020-12-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10.4 H14 O0.8 P0.4 Se0.4'
_chemical_formula_sum            'C10.40 H14 O0.80 P0.40 Se0.40'
_chemical_formula_weight         195.79
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C10 H10 N O P Se'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   17.57166(18)
_cell_length_b                   14.50525(17)
_cell_length_c                   9.46339(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2412.04(5)
_cell_formula_units_Z            10
_cell_measurement_reflns_used    19897
_cell_measurement_temperature    149.98(10)
_cell_measurement_theta_max      76.1580
_cell_measurement_theta_min      3.9230
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.877
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60517
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.435
_exptl_crystal_size_mid          0.364
_exptl_crystal_size_min          0.284
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            21630
_diffrn_reflns_point_group_measured_fraction_full 0.954
_diffrn_reflns_point_group_measured_fraction_max 0.916
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.266
_diffrn_reflns_theta_min         3.952
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.98(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -4.00  28.00   0.50    0.05    --  -47.20  19.00 -30.00   64
  2  ω     -4.00  28.00   0.50    0.05    --  -47.20  19.00   0.00   64
  3  ω     -4.00  28.00   0.50    0.05    --  -47.20  19.00 -60.00   64
  4  ω     -4.00  28.00   0.50    0.05    --  -47.20  19.00-120.00   64
  5  ω     -4.00  28.00   0.50    0.05    --  -47.20  19.00-150.00   64
  6  ω     -4.00  28.00   0.50    0.05    --  -47.20  19.00 -90.00   64
  7  ω      3.00  84.00   0.50    0.05    --   47.20-106.00  82.00  162
  8  ω     -4.00  28.00   0.50    0.05    --  -47.20  19.00  90.00   64
  9  ω     25.00 120.00   0.50    0.05    --   47.20  77.00 120.00  190
 10  ω     92.00 178.00   0.50    0.05    --  104.75  30.00  30.00  172
 11  ω     91.00 116.00   0.50    0.05    --  104.75  15.00 -90.00   50
 12  ω     82.00 178.00   0.50    0.05    --  104.75  76.00 -65.00  192
 13  ω     91.00 176.00   0.50    0.05    --  104.75  15.00-180.00  170
 14  ω     32.00  60.00   0.50    0.05    --  104.75 -50.00 -51.00   56
 15  ω     32.00  80.00   0.50    0.05    --  104.75 -61.00-120.00   96
 16  ω     32.00  80.00   0.50    0.05    --  104.75 -61.00  60.00   96
 17  ω     32.00 128.00   0.50    0.05    --  104.75 -77.00 120.00  192
 18  ω     32.00 106.00   0.50    0.05    --  104.75 -94.00  90.00  148
 19  ω     32.00 106.00   0.50    0.05    --  104.75 -94.00 120.00  148
 20  ω     32.00 107.00   0.50    0.05    --  104.75-106.00  82.00  150
 21  ω     32.00 120.00   0.50    0.05    --   47.20  57.00-150.00  176
 22  ω     25.00 120.00   0.50    0.05    --   47.20  77.00  30.00  190
 23  ω     25.00 120.00   0.50    0.05    --   47.20  77.00 -90.00  190
 24  ω    -72.00 -29.00   0.50    0.05    -- -102.00  61.00  30.00   86
 25  ω   -107.00 -29.00   0.50    0.05    -- -102.00 106.00-178.00  156
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0490931000
_diffrn_orient_matrix_UB_12      -0.0681921000
_diffrn_orient_matrix_UB_13      0.0852873000
_diffrn_orient_matrix_UB_21      0.0196481000
_diffrn_orient_matrix_UB_22      0.0771253000
_diffrn_orient_matrix_UB_23      0.1058926000
_diffrn_orient_matrix_UB_31      -0.0699380000
_diffrn_orient_matrix_UB_32      -0.0260869000
_diffrn_orient_matrix_UB_33      0.0895159000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.749
_reflns_Friedel_fraction_full    0.903
_reflns_Friedel_fraction_max     0.837
_reflns_number_gt                4555
_reflns_number_total             4625
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_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       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.381
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details 
;
 Flack x determined using 1912 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.010(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         4625
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0252
_refine_ls_R_factor_gt           0.0249
_refine_ls_restrained_S_all      1.047
_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)+(0.0407P)²+0.6654P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0654
_refine_ls_wR_factor_ref         0.0656
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C15(H15), C16(H16)
2.b Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C25(H25A,H25B), C17(H17A,H17B), C18(H18A,H18B), C23(H23A,
 H23B), C19(H19A,H19B), C20(H20A,H20B), C26(H26A,H26B), C21(H21A,H21B),
 C24(H24A,H24B)
2.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C3(H3), C5(H5), C14(H14), C13(H13), C12(H12), C4(H4)
2.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C)
;
_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
Se1 Se -0.18185(2) -0.97558(2) -0.79105(4) 0.02650(9) Uani 1 1 d . . . . .
P2 P -0.21775(3) -1.03693(4) -0.59860(7) 0.01756(13) Uani 1 1 d . . . . .
O2 O -0.14501(12) -1.16326(16) -0.2420(2) 0.0333(5) Uani 1 1 d . . . . .
C15 C -0.32190(14) -1.02797(18) -0.5806(3) 0.0231(6) Uani 1 1 d . . . . .
H15 H -0.336362 -1.052877 -0.488141 0.028 Uiso 1 1 calc R U . . .
C10 C -0.19551(13) -1.16130(17) -0.5913(3) 0.0189(5) Uani 1 1 d . . . . .
C16 C -0.16809(16) -0.9847(2) -0.4472(3) 0.0233(6) Uani 1 1 d . . . . .
H16 H -0.185346 -1.015516 -0.360797 0.028 Uiso 1 1 calc R U . . .
C2 C -0.22301(17) -1.1671(2) -0.2304(3) 0.0278(6) Uani 1 1 d . . . . .
C11 C -0.15375(15) -1.19601(19) -0.7057(3) 0.0235(5) Uani 1 1 d . . . . .
H11 H -0.139105 -1.156080 -0.777575 0.028 Uiso 1 1 calc R U . . .
C3 C -0.26234(19) -1.1446(2) -0.1080(4) 0.0357(7) Uani 1 1 d . . . . .
H3 H -0.236608 -1.122480 -0.029041 0.043 Uiso 1 1 calc R U . . .
C7 C -0.1033(2) -1.1475(3) -0.1155(4) 0.0447(8) Uani 1 1 d . . . . .
H7A H -0.049791 -1.152078 -0.134887 0.067 Uiso 1 1 calc R U . . .
H7B H -0.117251 -1.192765 -0.046215 0.067 Uiso 1 1 calc R U . . .
H7C H -0.114649 -1.087026 -0.080142 0.067 Uiso 1 1 calc R U . . .
O1 O -0.37242(11) -1.25053(16) -0.4586(2) 0.0326(5) Uani 1 1 d . . . . .
C5 C -0.37929(18) -1.1912(2) -0.2197(3) 0.0338(7) Uani 1 1 d . . . . .
H5 H -0.431554 -1.200791 -0.214827 0.041 Uiso 1 1 calc R U . . .
C1 C -0.26057(16) -1.19667(18) -0.3525(3) 0.0234(5) Uani 1 1 d . . . . .
C14 C -0.19722(17) -1.3149(2) -0.4958(3) 0.0281(6) Uani 1 1 d . . . . .
H14 H -0.212063 -1.355851 -0.425365 0.034 Uiso 1 1 calc R U . . .
C13 C -0.15603(16) -1.34808(19) -0.6099(4) 0.0304(6) Uani 1 1 d . . . . .
H13 H -0.143634 -1.410296 -0.615676 0.036 Uiso 1 1 calc R U . . .
C9 C -0.21704(14) -1.22271(18) -0.4829(3) 0.0213(5) Uani 1 1 d . . . . .
C12 C -0.13370(16) -1.28810(19) -0.7145(3) 0.0274(6) Uani 1 1 d . . . . .
H12 H -0.105284 -1.309295 -0.790814 0.033 Uiso 1 1 calc R U . . .
C4 C -0.3403(2) -1.1555(2) -0.1057(4) 0.0393(7) Uani 1 1 d . . . . .
H4 H -0.367221 -1.138399 -0.025245 0.047 Uiso 1 1 calc R U . . .
C6 C -0.33933(17) -1.2127(2) -0.3421(3) 0.0260(6) Uani 1 1 d . . . . .
C8 C -0.44710(18) -1.2879(3) -0.4416(4) 0.0437(8) Uani 1 1 d . . . . .
H8A H -0.462122 -1.318574 -0.527010 0.066 Uiso 1 1 calc R U . . .
H8B H -0.482263 -1.238997 -0.421342 0.066 Uiso 1 1 calc R U . . .
H8C H -0.447078 -1.331229 -0.364882 0.066 Uiso 1 1 calc R U . . .
C22 C -0.35262(15) -0.92923(19) -0.5917(4) 0.0313(6) Uani 1 1 d . . . . .
H22A H -0.332297 -0.892602 -0.514673 0.038 Uiso 1 1 calc R U . . .
H22B H -0.335527 -0.901972 -0.679742 0.038 Uiso 1 1 calc R U . . .
C25 C -0.43947(17) -0.9270(2) -0.5861(4) 0.0430(8) Uani 1 1 d . . . . .
H25A H -0.456967 -0.863943 -0.596010 0.052 Uiso 1 1 calc R U . . .
H25B H -0.456568 -0.949875 -0.495159 0.052 Uiso 1 1 calc R U . . .
C17 C -0.08253(17) -1.0021(2) -0.4639(4) 0.0364(7) Uani 1 1 d . . . . .
H17A H -0.072984 -1.067924 -0.460533 0.044 Uiso 1 1 calc R U . . .
H17B H -0.066121 -0.979728 -0.555564 0.044 Uiso 1 1 calc R U . . .
C18 C -0.18454(18) -0.8816(3) -0.4328(5) 0.0448(9) Uani 1 1 d . . . . .
H18A H -0.174709 -0.851517 -0.522534 0.054 Uiso 1 1 calc R U . . .
H18B H -0.237906 -0.872973 -0.410198 0.054 Uiso 1 1 calc R U . . .
C23 C -0.35857(16) -1.0876(2) -0.6948(4) 0.0383(8) Uani 1 1 d . . . . .
H23A H -0.340962 -1.066917 -0.786668 0.046 Uiso 1 1 calc R U . . .
H23B H -0.342112 -1.150888 -0.682481 0.046 Uiso 1 1 calc R U . . .
C19 C -0.0363(2) -0.9548(3) -0.3494(5) 0.0477(9) Uani 1 1 d . . . . .
H19A H -0.048246 -0.982534 -0.258726 0.057 Uiso 1 1 calc R U . . .
H19B H 0.017408 -0.964438 -0.367555 0.057 Uiso 1 1 calc R U . . .
C20 C -0.1361(2) -0.8367(3) -0.3187(4) 0.0552(11) Uani 1 1 d . . . . .
H20A H -0.145840 -0.770917 -0.317578 0.066 Uiso 1 1 calc R U . . .
H20B H -0.150429 -0.861429 -0.227243 0.066 Uiso 1 1 calc R U . . .
C26 C -0.47380(19) -0.9860(2) -0.7037(5) 0.0458(9) Uani 1 1 d . . . . .
H26A H -0.528857 -0.985459 -0.696396 0.055 Uiso 1 1 calc R U . . .
H26B H -0.459879 -0.960682 -0.794997 0.055 Uiso 1 1 calc R U . . .
C21 C -0.0522(2) -0.8532(3) -0.3427(4) 0.0499(10) Uani 1 1 d . . . . .
H21A H -0.036617 -0.824220 -0.430428 0.060 Uiso 1 1 calc R U . . .
H21B H -0.023196 -0.825734 -0.266307 0.060 Uiso 1 1 calc R U . . .
C24 C -0.44486(18) -1.0843(2) -0.6920(5) 0.0514(11) Uani 1 1 d . . . . .
H24A H -0.463041 -1.111345 -0.604498 0.062 Uiso 1 1 calc R U . . .
H24B H -0.464861 -1.120547 -0.769713 0.062 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se1 P2 2.1230(7) . ?
P2 C15 1.843(3) . ?
P2 C10 1.847(3) . ?
P2 C16 1.841(3) . ?
O2 C2 1.376(4) . ?
O2 C7 1.422(4) . ?
C15 H15 0.9800 . ?
C15 C22 1.534(4) . ?
C15 C23 1.527(4) . ?
C10 C11 1.401(4) . ?
C10 C9 1.410(4) . ?
C16 H16 0.9800 . ?
C16 C17 1.533(4) . ?
C16 C18 1.528(5) . ?
C2 C3 1.388(4) . ?
C2 C1 1.397(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.384(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.379(5) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
O1 C6 1.362(4) . ?
O1 C8 1.429(4) . ?
C5 H5 0.9300 . ?
C5 C4 1.380(5) . ?
C5 C6 1.389(4) . ?
C1 C9 1.500(4) . ?
C1 C6 1.407(4) . ?
C14 H14 0.9300 . ?
C14 C13 1.387(4) . ?
C14 C9 1.387(4) . ?
C13 H13 0.9300 . ?
C13 C12 1.375(4) . ?
C12 H12 0.9300 . ?
C4 H4 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C25 1.527(4) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.528(5) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C19 1.518(5) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C20 1.522(5) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.517(4) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C21 1.502(6) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.510(5) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C24 1.518(5) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?

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
C15 P2 Se1 110.17(10) . . ?
C15 P2 C10 106.00(12) . . ?
C10 P2 Se1 112.24(9) . . ?
C16 P2 Se1 110.75(9) . . ?
C16 P2 C15 111.70(14) . . ?
C16 P2 C10 105.84(13) . . ?
C2 O2 C7 117.0(2) . . ?
P2 C15 H15 108.3 . . ?
C22 C15 P2 114.13(19) . . ?
C22 C15 H15 108.3 . . ?
C23 C15 P2 108.3(2) . . ?
C23 C15 H15 108.3 . . ?
C23 C15 C22 109.4(2) . . ?
C11 C10 P2 115.7(2) . . ?
C11 C10 C9 118.4(2) . . ?
C9 C10 P2 125.9(2) . . ?
P2 C16 H16 108.3 . . ?
C17 C16 P2 108.4(2) . . ?
C17 C16 H16 108.3 . . ?
C18 C16 P2 112.5(2) . . ?
C18 C16 H16 108.3 . . ?
C18 C16 C17 110.9(3) . . ?
O2 C2 C3 123.5(3) . . ?
O2 C2 C1 114.7(2) . . ?
C3 C2 C1 121.8(3) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 C10 121.8(3) . . ?
C12 C11 H11 119.1 . . ?
C2 C3 H3 120.6 . . ?
C4 C3 C2 118.7(3) . . ?
C4 C3 H3 120.6 . . ?
O2 C7 H7A 109.5 . . ?
O2 C7 H7B 109.5 . . ?
O2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 O1 C8 117.0(2) . . ?
C4 C5 H5 120.5 . . ?
C4 C5 C6 119.0(3) . . ?
C6 C5 H5 120.5 . . ?
C2 C1 C9 121.1(2) . . ?
C2 C1 C6 117.2(2) . . ?
C6 C1 C9 121.1(3) . . ?
C13 C14 H14 118.9 . . ?
C13 C14 C9 122.3(3) . . ?
C9 C14 H14 118.9 . . ?
C14 C13 H13 120.3 . . ?
C12 C13 C14 119.4(3) . . ?
C12 C13 H13 120.3 . . ?
C10 C9 C1 125.2(2) . . ?
C14 C9 C10 118.5(3) . . ?
C14 C9 C1 116.3(2) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.6(3) . . ?
C13 C12 H12 120.2 . . ?
C3 C4 C5 121.6(3) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
O1 C6 C5 123.3(3) . . ?
O1 C6 C1 115.5(2) . . ?
C5 C6 C1 121.2(3) . . ?
O1 C8 H8A 109.5 . . ?
O1 C8 H8B 109.5 . . ?
O1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C15 C22 H22A 109.3 . . ?
C15 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
C25 C22 C15 111.6(2) . . ?
C25 C22 H22A 109.3 . . ?
C25 C22 H22B 109.3 . . ?
C22 C25 H25A 109.4 . . ?
C22 C25 H25B 109.4 . . ?
C22 C25 C26 111.0(3) . . ?
H25A C25 H25B 108.0 . . ?
C26 C25 H25A 109.4 . . ?
C26 C25 H25B 109.4 . . ?
C16 C17 H17A 109.2 . . ?
C16 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
C19 C17 C16 112.1(3) . . ?
C19 C17 H17A 109.2 . . ?
C19 C17 H17B 109.2 . . ?
C16 C18 H18A 109.2 . . ?
C16 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
C20 C18 C16 112.0(3) . . ?
C20 C18 H18A 109.2 . . ?
C20 C18 H18B 109.2 . . ?
C15 C23 H23A 109.0 . . ?
C15 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
C24 C23 C15 113.1(3) . . ?
C24 C23 H23A 109.0 . . ?
C24 C23 H23B 109.0 . . ?
C17 C19 H19A 109.2 . . ?
C17 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
C21 C19 C17 112.0(3) . . ?
C21 C19 H19A 109.2 . . ?
C21 C19 H19B 109.2 . . ?
C18 C20 H20A 109.3 . . ?
C18 C20 H20B 109.3 . . ?
H20A C20 H20B 107.9 . . ?
C21 C20 C18 111.8(3) . . ?
C21 C20 H20A 109.3 . . ?
C21 C20 H20B 109.3 . . ?
C25 C26 H26A 109.7 . . ?
C25 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?
C24 C26 C25 109.9(3) . . ?
C24 C26 H26A 109.7 . . ?
C24 C26 H26B 109.7 . . ?
C19 C21 C20 110.0(3) . . ?
C19 C21 H21A 109.7 . . ?
C19 C21 H21B 109.7 . . ?
C20 C21 H21A 109.7 . . ?
C20 C21 H21B 109.7 . . ?
H21A C21 H21B 108.2 . . ?
C23 C24 C26 111.3(3) . . ?
C23 C24 H24A 109.4 . . ?
C23 C24 H24B 109.4 . . ?
C26 C24 H24A 109.4 . . ?
C26 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Se1 P2 C15 C22 -55.4(2) . . . . ?
Se1 P2 C15 C23 66.7(2) . . . . ?
Se1 P2 C10 C11 4.7(2) . . . . ?
Se1 P2 C10 C9 -174.90(19) . . . . ?
Se1 P2 C16 C17 -61.5(2) . . . . ?
Se1 P2 C16 C18 61.4(2) . . . . ?
P2 C15 C22 C25 176.1(3) . . . . ?
P2 C15 C23 C24 -179.0(3) . . . . ?
P2 C10 C11 C12 -179.4(2) . . . . ?
P2 C10 C9 C1 -1.4(4) . . . . ?
P2 C10 C9 C14 178.4(2) . . . . ?
P2 C16 C17 C19 175.5(3) . . . . ?
P2 C16 C18 C20 -173.1(3) . . . . ?
O2 C2 C3 C4 -176.7(3) . . . . ?
O2 C2 C1 C9 0.8(4) . . . . ?
O2 C2 C1 C6 172.5(2) . . . . ?
C15 P2 C10 C11 125.1(2) . . . . ?
C15 P2 C10 C9 -54.6(3) . . . . ?
C15 P2 C16 C17 175.3(2) . . . . ?
C15 P2 C16 C18 -61.8(3) . . . . ?
C15 C22 C25 C26 -57.5(4) . . . . ?
C15 C23 C24 C26 55.9(5) . . . . ?
C10 P2 C15 C22 -177.0(2) . . . . ?
C10 P2 C15 C23 -55.0(2) . . . . ?
C10 P2 C16 C17 60.4(2) . . . . ?
C10 P2 C16 C18 -176.7(2) . . . . ?
C10 C11 C12 C13 1.0(4) . . . . ?
C16 P2 C15 C22 68.1(3) . . . . ?
C16 P2 C15 C23 -169.8(2) . . . . ?
C16 P2 C10 C11 -116.2(2) . . . . ?
C16 P2 C10 C9 64.2(2) . . . . ?
C16 C17 C19 C21 -55.3(4) . . . . ?
C16 C18 C20 C21 55.1(5) . . . . ?
C2 C3 C4 C5 2.3(5) . . . . ?
C2 C1 C9 C10 -88.7(3) . . . . ?
C2 C1 C9 C14 91.5(3) . . . . ?
C2 C1 C6 O1 -173.4(3) . . . . ?
C2 C1 C6 C5 6.3(4) . . . . ?
C11 C10 C9 C1 178.9(2) . . . . ?
C11 C10 C9 C14 -1.3(4) . . . . ?
C3 C2 C1 C9 -178.7(3) . . . . ?
C3 C2 C1 C6 -7.0(4) . . . . ?
C7 O2 C2 C3 8.9(4) . . . . ?
C7 O2 C2 C1 -170.6(3) . . . . ?
C1 C2 C3 C4 2.8(5) . . . . ?
C14 C13 C12 C11 -1.1(4) . . . . ?
C13 C14 C9 C10 1.1(4) . . . . ?
C13 C14 C9 C1 -179.1(3) . . . . ?
C9 C10 C11 C12 0.2(4) . . . . ?
C9 C1 C6 O1 -1.7(4) . . . . ?
C9 C1 C6 C5 178.0(3) . . . . ?
C9 C14 C13 C12 0.1(5) . . . . ?
C4 C5 C6 O1 178.1(3) . . . . ?
C4 C5 C6 C1 -1.5(4) . . . . ?
C6 C5 C4 C3 -3.0(5) . . . . ?
C6 C1 C9 C10 100.0(3) . . . . ?
C6 C1 C9 C14 -79.8(3) . . . . ?
C8 O1 C6 C5 -14.2(4) . . . . ?
C8 O1 C6 C1 165.5(3) . . . . ?
C22 C15 C23 C24 -54.1(4) . . . . ?
C22 C25 C26 C24 57.4(4) . . . . ?
C25 C26 C24 C23 -56.2(5) . . . . ?
C17 C16 C18 C20 -51.5(4) . . . . ?
C17 C19 C21 C20 57.2(4) . . . . ?
C18 C16 C17 C19 51.6(4) . . . . ?
C18 C20 C21 C19 -57.1(5) . . . . ?
C23 C15 C22 C25 54.6(4) . . . . ?

_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 4.670
_oxdiff_exptl_absorpt_empirical_full_min 0.384
####################################################################### 
# 
# 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_cm_uj09_lt
_database_code_depnum_ccdc_archive 'CCDC 2051992'
loop_
_audit_author_name
_audit_author_address
'Frederick Malan'
;University of Pretoria
South Africa
;
_audit_update_record             
;
2020-12-22 deposited with the CCDC.	2022-02-02 downloaded from the CCDC.
;
_audit_creation_date             2020-12-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H31 P Se'
_chemical_formula_sum            'C24 H31 P Se'
_chemical_formula_weight         429.42
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C10 H10 N O P Se'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   18.17426(13)
_cell_length_b                   26.26593(15)
_cell_length_c                   8.98086(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.2638(6)
_cell_angle_gamma                90
_cell_volume                     4286.09(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    53976
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      76.1210
_cell_measurement_theta_min      2.9190
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.091
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69541
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.346
_exptl_crystal_size_mid          0.247
_exptl_crystal_size_min          0.234
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0679
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            67142
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.287
_diffrn_reflns_theta_min         2.957
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     35.00 120.00   0.50    0.05    --   47.20  38.00   0.00  170
  2  ω     32.00 120.00   0.50    0.05    --   47.20  57.00  30.00  176
  3  ω     32.00 120.00   0.50    0.05    --   47.20  57.00  90.00  176
  4  ω     28.00 120.00   0.50    0.05    --   47.20  69.00 137.00  184
  5  ω     32.00 106.00   0.50    0.20    --  104.75 -94.00  60.00  148
  6  ω     32.00 116.00   0.50    0.20    --  104.75-131.00  76.44  168
  7  ω     32.00 112.00   0.50    0.20    --  104.75-125.00  30.00  160
  8  ω     32.00 116.00   0.50    0.20    --  104.75-131.00 -21.95  168
  9  ω     32.00 129.00   0.50    0.20    --  104.75-149.00 -77.49  194
 10  ω     32.00 112.00   0.50    0.20    --  104.75-125.00 -90.00  160
 11  ω     32.00 112.00   0.50    0.20    --  104.75-125.00-150.00  160
 12  ω     32.00 112.00   0.50    0.20    --  104.75-125.00-120.00  160
 13  ω     18.00  95.00   0.50    0.05    --   47.20-125.00   0.00  154
 14  ω     32.00 112.00   0.50    0.20    --  104.75-125.00 150.00  160
 15  ω     32.00 112.00   0.50    0.20    --  104.75-125.00   0.00  160
 16  ω     32.00 106.00   0.50    0.20    --  104.75 -94.00   0.00  148
 17  ω     32.00 106.00   0.50    0.20    --  104.75 -94.00-120.00  148
 18  ω     32.00 106.00   0.50    0.20    --  104.75 -94.00-180.00  148
 19  ω     32.00 128.00   0.50    0.20    --  104.75 -77.00-120.00  192
 20  ω     32.00  80.00   0.50    0.20    --  104.75 -61.00-120.00   96
 21  ω     32.00  80.00   0.50    0.20    --  104.75 -61.00 -90.00   96
 22  ω     32.00 101.00   0.50    0.20    --  104.75 -69.00   5.00  138
 23  ω     91.00 176.00   0.50    0.20    --  104.75  15.00 120.00  170
 24  ω     85.00 178.00   0.50    0.20    --  104.75  69.00 137.00  186
 25  ω     92.00 178.00   0.50    0.20    --  104.75  30.00 -90.00  172
 26  ω     92.00 177.00   0.50    0.20    --  104.75  45.00-120.00  170
 27  ω     91.00 176.00   0.50    0.20    --  104.75  15.00-150.00  170
 28  ω     92.00 177.00   0.50    0.20    --  104.75  45.00-150.00  170
 29  ω     79.00 178.00   0.50    0.20    --  104.75 125.00-120.00  198
 30  ω     79.00 178.00   0.50    0.20    --  104.75 125.00 -90.00  198
 31  ω    -24.00  67.00   0.50    0.05    --   47.20 -69.00   5.00  182
 32  ω    -27.00  12.00   0.50    0.05    --   47.20 -19.00  90.00   78
 33  ω    -67.00  26.00   0.50    0.05    --  -47.20  69.00 137.00  186
 34  ω     -4.00  28.00   0.50    0.05    --  -47.20  19.00 120.00   64
 35  ω     -4.00  28.00   0.50    0.05    --  -47.20  19.00 -60.00   64
 36  ω    -93.00 -29.00   0.50    0.20    -- -102.00  69.00 137.00  128
 37  ω   -122.00 -29.00   0.50    0.20    -- -102.00 139.00  37.96  186
 38  ω   -127.00 -29.00   0.50    0.20    -- -102.00 146.00 104.82  196
 39  ω   -126.00 -29.00   0.50    0.20    -- -102.00 145.00   5.31  194
 40  ω   -126.00 -29.00   0.50    0.20    -- -102.00 144.00 -83.10  194
 41  ω   -127.00 -29.00   0.50    0.20    -- -102.00 146.00-158.61  196
 42  ω   -174.00 -89.00   0.50    0.20    -- -102.00 -45.00  30.00  170
 43  ω   -175.00 -78.00   0.50    0.20    -- -102.00 -79.00 -54.73  194
 44  ω   -175.00 -78.00   0.50    0.20    -- -102.00 -79.00-126.12  194
 45  ω   -175.00 -79.00   0.50    0.20    -- -102.00 -77.00-150.00  192
 46  ω   -175.00 -79.00   0.50    0.20    -- -102.00 -78.00 -36.65  192
 47  ω   -175.00 -79.00   0.50    0.20    -- -102.00 -77.00 -90.00  192
 48  ω   -175.00 -82.00   0.50    0.20    -- -102.00 -69.00   5.00  186
 49  ω   -175.00 -85.00   0.50    0.20    -- -102.00 -61.00 -30.00  180
 50  ω   -175.00 -85.00   0.50    0.20    -- -102.00 -61.00  20.98  180
 51  ω   -175.00-134.00   0.50    0.20    -- -102.00 -80.00  98.32   82
 52  ω   -175.00 -78.00   0.50    0.20    -- -102.00 -80.00 173.46  194
 53  ω   -175.00 -79.00   0.50    0.20    -- -102.00 -77.00 137.53  192
 54  ω   -174.00 -88.00   0.50    0.20    -- -102.00 -51.00 162.57  172
 55  ω   -174.00 -88.00   0.50    0.20    -- -102.00 -54.00  89.85  172
 56  ω   -174.00 -88.00   0.50    0.20    -- -102.00 -54.00  59.82  172
 57  ω   -120.00 -74.00   0.50    0.05    --  -47.20-125.00  30.00   92
 58  ω   -120.00 -74.00   0.50    0.05    --  -47.20-125.00 120.00   92
 59  ω   -120.00 -24.00   0.50    0.05    --  -47.20 -77.00  90.00  192
 60  ω   -120.00 -28.00   0.50    0.05    --  -47.20 -69.00   5.00  184
 61  ω   -120.00 -24.00   0.50    0.05    --  -47.20 -77.00 -30.00  192
 62  ω   -120.00 -24.00   0.50    0.05    --  -47.20 -77.00 -90.00  192
 63  ω   -120.00 -24.00   0.50    0.05    --  -47.20 -77.00-150.00  192
 64  ω   -120.00 -24.00   0.50    0.05    --  -47.20 -77.00-180.00  192
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0577082000
_diffrn_orient_matrix_UB_12      -0.0309222000
_diffrn_orient_matrix_UB_13      -0.0847050000
_diffrn_orient_matrix_UB_21      0.0597976000
_diffrn_orient_matrix_UB_22      0.0166042000
_diffrn_orient_matrix_UB_23      0.1142392000
_diffrn_orient_matrix_UB_31      -0.0168100500
_diffrn_orient_matrix_UB_32      -0.0469889500
_diffrn_orient_matrix_UB_33      0.0960220000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4410
_reflns_number_total             4463
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_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       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4463
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0268
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0363P)²+4.4909P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0699
_refine_ls_wR_factor_ref         0.0701
_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:
 C15(H15), C21(H21)
2.b Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C19(H19A,H19B), C16(H16A,H16B), C22(H22A,H22B), C17(H17A,
 H17B), C18(H18A,H18B), C26(H26A,H26B), C25(H25A,H25B), C23(H23A,H23B),
 C24(H24A,H24B)
2.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C3(H3), C5(H5), C6(H6), C4(H4), C14(H14), C11(H11), C13(H13),
 C12(H12)
;
_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
Se8 Se 0.63901(2) 0.66091(2) -0.03230(2) 0.02751(7) Uani 1 1 d . . . . .
P7 P 0.69191(2) 0.63422(2) 0.16564(4) 0.01873(9) Uani 1 1 d . . . . .
C2 C 0.70856(7) 0.53343(5) 0.29560(16) 0.0213(3) Uani 1 1 d . . . . .
C20 C 0.81891(8) 0.60255(5) 0.02803(16) 0.0233(3) Uani 1 1 d . . . . .
H20A H 0.805010 0.567799 0.050812 0.028 Uiso 1 1 calc R U . . .
H20B H 0.794642 0.612022 -0.065180 0.028 Uiso 1 1 calc R U . . .
C1 C 0.66799(7) 0.56721(5) 0.20293(15) 0.0204(3) Uani 1 1 d . . . . .
C9 C 0.77623(8) 0.54739(5) 0.38456(16) 0.0236(3) Uani 1 1 d . . . . .
C15 C 0.79275(7) 0.63793(5) 0.15233(15) 0.0196(3) Uani 1 1 d . . . . .
H15 H 0.814436 0.625880 0.246784 0.024 Uiso 1 1 calc R U . . .
C10 C 0.77268(9) 0.57893(6) 0.50837(17) 0.0286(3) Uani 1 1 d . . . . .
H10 H 0.727481 0.591746 0.537258 0.034 Uiso 1 1 calc R U . . .
C19 C 0.90227(8) 0.60529(6) 0.01012(19) 0.0282(3) Uani 1 1 d . . . . .
H19A H 0.926619 0.591963 0.099065 0.034 Uiso 1 1 calc R U . . .
H19B H 0.916245 0.584264 -0.073415 0.034 Uiso 1 1 calc R U . . .
C3 C 0.68429(8) 0.48315(6) 0.30739(18) 0.0276(3) Uani 1 1 d . . . . .
H3 H 0.711659 0.460409 0.365461 0.033 Uiso 1 1 calc R U . . .
C16 C 0.81943(8) 0.69271(5) 0.12695(18) 0.0258(3) Uani 1 1 d . . . . .
H16A H 0.795822 0.706386 0.037661 0.031 Uiso 1 1 calc R U . . .
H16B H 0.805701 0.713856 0.210418 0.031 Uiso 1 1 calc R U . . .
C5 C 0.58038(9) 0.49945(6) 0.14866(18) 0.0311(3) Uani 1 1 d . . . . .
H5 H 0.537092 0.488581 0.101511 0.037 Uiso 1 1 calc R U . . .
C6 C 0.60415(8) 0.54933(6) 0.13142(17) 0.0270(3) Uani 1 1 d . . . . .
H6 H 0.576845 0.571334 0.070763 0.032 Uiso 1 1 calc R U . . .
C4 C 0.62096(9) 0.46613(6) 0.23560(18) 0.0300(3) Uani 1 1 d . . . . .
H4 H 0.605901 0.432499 0.245899 0.036 Uiso 1 1 calc R U . . .
C21 C 0.66594(8) 0.67059(6) 0.33303(16) 0.0239(3) Uani 1 1 d . . . . .
H21 H 0.707701 0.669145 0.403821 0.029 Uiso 1 1 calc R U . . .
C22 C 0.59931(8) 0.64673(7) 0.40982(17) 0.0286(3) Uani 1 1 d . . . . .
H22A H 0.556932 0.647377 0.342274 0.034 Uiso 1 1 calc R U . . .
H22B H 0.609999 0.611488 0.434253 0.034 Uiso 1 1 calc R U . . .
C17 C 0.90279(9) 0.69408(6) 0.1106(2) 0.0315(3) Uani 1 1 d . . . . .
H17A H 0.918207 0.728780 0.091519 0.038 Uiso 1 1 calc R U . . .
H17B H 0.926309 0.683055 0.203097 0.038 Uiso 1 1 calc R U . . .
C14 C 0.84417(8) 0.52682(6) 0.34653(19) 0.0288(3) Uani 1 1 d . . . . .
H14 H 0.847036 0.504574 0.266303 0.035 Uiso 1 1 calc R U . . .
C18 C 0.92764(9) 0.65989(6) -0.0159(2) 0.0334(4) Uani 1 1 d . . . . .
H18A H 0.980864 0.660803 -0.021468 0.040 Uiso 1 1 calc R U . . .
H18B H 0.907131 0.672254 -0.109761 0.040 Uiso 1 1 calc R U . . .
C26 C 0.65068(10) 0.72711(6) 0.2992(2) 0.0342(4) Uani 1 1 d . . . . .
H26A H 0.693499 0.742254 0.254218 0.041 Uiso 1 1 calc R U . . .
H26B H 0.609589 0.729930 0.228887 0.041 Uiso 1 1 calc R U . . .
C11 C 0.83613(10) 0.59148(7) 0.58939(19) 0.0357(4) Uani 1 1 d . . . . .
H11 H 0.833290 0.613008 0.671283 0.043 Uiso 1 1 calc R U . . .
C13 C 0.90751(9) 0.53942(7) 0.4280(2) 0.0362(4) Uani 1 1 d . . . . .
H13 H 0.952643 0.525886 0.401379 0.043 Uiso 1 1 calc R U . . .
C12 C 0.90361(9) 0.57203(7) 0.5486(2) 0.0392(4) Uani 1 1 d . . . . .
H12 H 0.946130 0.580862 0.602033 0.047 Uiso 1 1 calc R U . . .
C25 C 0.63285(10) 0.75573(8) 0.4422(2) 0.0443(4) Uani 1 1 d . . . . .
H25A H 0.675587 0.755317 0.508856 0.053 Uiso 1 1 calc R U . . .
H25B H 0.621584 0.790935 0.418439 0.053 Uiso 1 1 calc R U . . .
C23 C 0.58160(10) 0.67588(8) 0.5518(2) 0.0388(4) Uani 1 1 d . . . . .
H23A H 0.538257 0.661211 0.596111 0.047 Uiso 1 1 calc R U . . .
H23B H 0.622305 0.672509 0.622816 0.047 Uiso 1 1 calc R U . . .
C24 C 0.56794(10) 0.73193(8) 0.5200(2) 0.0448(5) Uani 1 1 d . . . . .
H24A H 0.523987 0.735532 0.457622 0.054 Uiso 1 1 calc R U . . .
H24B H 0.559753 0.749708 0.612823 0.054 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se8 P7 2.1215(4) . ?
P7 C1 1.8452(14) . ?
P7 C15 1.8418(14) . ?
P7 C21 1.8512(15) . ?
C2 C1 1.4130(19) . ?
C2 C9 1.497(2) . ?
C2 C3 1.397(2) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C15 1.5361(18) . ?
C20 C19 1.529(2) . ?
C1 C6 1.395(2) . ?
C9 C10 1.389(2) . ?
C9 C14 1.397(2) . ?
C15 H15 0.9800 . ?
C15 C16 1.5370(19) . ?
C10 H10 0.9300 . ?
C10 C11 1.390(2) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C18 1.526(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.381(2) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.526(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.389(2) . ?
C5 C4 1.376(2) . ?
C6 H6 0.9300 . ?
C4 H4 0.9300 . ?
C21 H21 0.9800 . ?
C21 C22 1.540(2) . ?
C21 C26 1.539(2) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.528(2) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.524(2) . ?
C14 H14 0.9300 . ?
C14 C13 1.390(2) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C25 1.529(2) . ?
C11 H11 0.9300 . ?
C11 C12 1.385(3) . ?
C13 H13 0.9300 . ?
C13 C12 1.384(3) . ?
C12 H12 0.9300 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C24 1.519(3) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.519(3) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?

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 P7 Se8 111.29(5) . . ?
C1 P7 C21 106.24(6) . . ?
C15 P7 Se8 111.18(5) . . ?
C15 P7 C1 107.52(6) . . ?
C15 P7 C21 107.29(6) . . ?
C21 P7 Se8 113.02(5) . . ?
C1 C2 C9 124.90(13) . . ?
C3 C2 C1 118.48(13) . . ?
C3 C2 C9 116.63(13) . . ?
H20A C20 H20B 107.9 . . ?
C15 C20 H20A 109.3 . . ?
C15 C20 H20B 109.3 . . ?
C19 C20 H20A 109.3 . . ?
C19 C20 H20B 109.3 . . ?
C19 C20 C15 111.79(12) . . ?
C2 C1 P7 125.73(11) . . ?
C6 C1 P7 115.74(11) . . ?
C6 C1 C2 118.53(13) . . ?
C10 C9 C2 121.40(13) . . ?
C10 C9 C14 118.90(14) . . ?
C14 C9 C2 119.65(14) . . ?
P7 C15 H15 108.0 . . ?
C20 C15 P7 109.84(9) . . ?
C20 C15 H15 108.0 . . ?
C20 C15 C16 110.79(11) . . ?
C16 C15 P7 112.15(10) . . ?
C16 C15 H15 108.0 . . ?
C9 C10 H10 119.7 . . ?
C9 C10 C11 120.53(15) . . ?
C11 C10 H10 119.7 . . ?
C20 C19 H19A 109.4 . . ?
C20 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C18 C19 C20 111.34(12) . . ?
C18 C19 H19A 109.4 . . ?
C18 C19 H19B 109.4 . . ?
C2 C3 H3 118.9 . . ?
C4 C3 C2 122.13(14) . . ?
C4 C3 H3 118.9 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
C17 C16 C15 110.70(12) . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 119.92(14) . . ?
C1 C6 H6 119.2 . . ?
C5 C6 C1 121.57(14) . . ?
C5 C6 H6 119.2 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.32(14) . . ?
C5 C4 H4 120.3 . . ?
P7 C21 H21 107.4 . . ?
C22 C21 P7 111.76(10) . . ?
C22 C21 H21 107.4 . . ?
C26 C21 P7 112.67(11) . . ?
C26 C21 H21 107.4 . . ?
C26 C21 C22 109.93(12) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C23 C22 C21 110.62(14) . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C16 C17 H17A 109.3 . . ?
C16 C17 H17B 109.3 . . ?
H17A C17 H17B 107.9 . . ?
C18 C17 C16 111.66(14) . . ?
C18 C17 H17A 109.3 . . ?
C18 C17 H17B 109.3 . . ?
C9 C14 H14 119.8 . . ?
C13 C14 C9 120.35(16) . . ?
C13 C14 H14 119.8 . . ?
C19 C18 H18A 109.6 . . ?
C19 C18 H18B 109.6 . . ?
C17 C18 C19 110.11(13) . . ?
C17 C18 H18A 109.6 . . ?
C17 C18 H18B 109.6 . . ?
H18A C18 H18B 108.2 . . ?
C21 C26 H26A 109.6 . . ?
C21 C26 H26B 109.6 . . ?
H26A C26 H26B 108.1 . . ?
C25 C26 C21 110.41(15) . . ?
C25 C26 H26A 109.6 . . ?
C25 C26 H26B 109.6 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.22(17) . . ?
C12 C11 H11 119.9 . . ?
C14 C13 H13 119.9 . . ?
C12 C13 C14 120.20(16) . . ?
C12 C13 H13 119.9 . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.75(15) . . ?
C13 C12 H12 120.1 . . ?
C26 C25 H25A 109.3 . . ?
C26 C25 H25B 109.3 . . ?
H25A C25 H25B 108.0 . . ?
C24 C25 C26 111.41(15) . . ?
C24 C25 H25A 109.3 . . ?
C24 C25 H25B 109.3 . . ?
C22 C23 H23A 109.3 . . ?
C22 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
C24 C23 C22 111.41(15) . . ?
C24 C23 H23A 109.3 . . ?
C24 C23 H23B 109.3 . . ?
C25 C24 C23 111.10(15) . . ?
C25 C24 H24A 109.4 . . ?
C25 C24 H24B 109.4 . . ?
C23 C24 H24A 109.4 . . ?
C23 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Se8 P7 C1 C2 159.83(11) . . . . ?
Se8 P7 C1 C6 -19.91(12) . . . . ?
Se8 P7 C15 C20 -63.61(10) . . . . ?
Se8 P7 C15 C16 60.05(10) . . . . ?
Se8 P7 C21 C22 91.24(10) . . . . ?
Se8 P7 C21 C26 -33.12(12) . . . . ?
P7 C1 C6 C5 179.29(12) . . . . ?
P7 C15 C16 C17 -177.85(11) . . . . ?
P7 C21 C22 C23 177.08(11) . . . . ?
P7 C21 C26 C25 -177.51(12) . . . . ?
C2 C1 C6 C5 -0.5(2) . . . . ?
C2 C9 C10 C11 -179.95(14) . . . . ?
C2 C9 C14 C13 179.99(14) . . . . ?
C2 C3 C4 C5 0.4(2) . . . . ?
C20 C15 C16 C17 -54.72(17) . . . . ?
C20 C19 C18 C17 56.21(19) . . . . ?
C1 P7 C15 C20 58.44(11) . . . . ?
C1 P7 C15 C16 -177.90(10) . . . . ?
C1 P7 C21 C22 -31.08(12) . . . . ?
C1 P7 C21 C26 -155.44(11) . . . . ?
C1 C2 C9 C10 70.47(19) . . . . ?
C1 C2 C9 C14 -112.12(16) . . . . ?
C1 C2 C3 C4 -2.2(2) . . . . ?
C9 C2 C1 P7 2.9(2) . . . . ?
C9 C2 C1 C6 -177.35(14) . . . . ?
C9 C2 C3 C4 177.37(14) . . . . ?
C9 C10 C11 C12 -0.9(2) . . . . ?
C9 C14 C13 C12 0.7(2) . . . . ?
C15 P7 C1 C2 37.85(14) . . . . ?
C15 P7 C1 C6 -141.89(11) . . . . ?
C15 P7 C21 C22 -145.85(10) . . . . ?
C15 P7 C21 C26 89.79(12) . . . . ?
C15 C20 C19 C18 -55.25(18) . . . . ?
C15 C16 C17 C18 57.15(18) . . . . ?
C10 C9 C14 C13 -2.5(2) . . . . ?
C10 C11 C12 C13 -0.9(3) . . . . ?
C19 C20 C15 P7 178.61(10) . . . . ?
C19 C20 C15 C16 54.16(16) . . . . ?
C3 C2 C1 P7 -177.57(11) . . . . ?
C3 C2 C1 C6 2.2(2) . . . . ?
C3 C2 C9 C10 -109.06(16) . . . . ?
C3 C2 C9 C14 68.35(18) . . . . ?
C16 C17 C18 C19 -57.60(19) . . . . ?
C6 C5 C4 C3 1.4(2) . . . . ?
C4 C5 C6 C1 -1.3(2) . . . . ?
C21 P7 C1 C2 -76.77(13) . . . . ?
C21 P7 C1 C6 103.49(12) . . . . ?
C21 P7 C15 C20 172.35(10) . . . . ?
C21 P7 C15 C16 -63.99(11) . . . . ?
C21 C22 C23 C24 56.54(18) . . . . ?
C21 C26 C25 C24 -56.9(2) . . . . ?
C22 C21 C26 C25 57.13(18) . . . . ?
C22 C23 C24 C25 -55.7(2) . . . . ?
C14 C9 C10 C11 2.6(2) . . . . ?
C14 C13 C12 C11 1.0(3) . . . . ?
C26 C21 C22 C23 -57.03(18) . . . . ?
C26 C25 C24 C23 55.9(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 4.555
_oxdiff_exptl_absorpt_empirical_full_min 0.396
####################################################################### 
# 
# 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_cm_uj05_lt
_database_code_depnum_ccdc_archive 'CCDC 2051993'
loop_
_audit_author_name
_audit_author_address
'Frederick Malan'
;University of Pretoria
South Africa
;
_audit_update_record             
;
2020-12-22 deposited with the CCDC.	2022-02-02 downloaded from the CCDC.
;
_audit_creation_date             2020-11-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H25 O3 P Se'
_chemical_formula_sum            'C22 H25 O3 P Se'
_chemical_formula_weight         447.35
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C10 H10 N O P Se'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.67870(10)
_cell_length_b                   13.38680(10)
_cell_length_c                   16.7162(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.3550(10)
_cell_angle_gamma                90
_cell_volume                     2107.29(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    25352
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      76.0430
_cell_measurement_theta_min      2.7240
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.281
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49218
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.370
_exptl_crystal_size_min          0.294
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28024
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.253
_diffrn_reflns_theta_min         4.277
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -4.00  28.00   0.50    0.05    --  -47.20  19.00  60.00   64
  2  ω    -24.00  74.00   0.50    0.05    --   47.20 -87.00 178.00  196
  3  ω     32.00 132.00   0.50    0.05    --  104.75 -87.00 178.00  200
  4  ω     92.00 178.00   0.50    0.05    --  104.75  30.00  60.00  172
  5  ω     84.00 178.00   0.50    0.05    --  104.75  87.00 -64.00  188
  6  ω     88.00 178.00   0.50    0.05    --  104.75  61.00  30.00  180
  7  ω     32.00  80.00   0.50    0.05    --  104.75 -61.00-180.00   96
  8  ω     32.00  80.00   0.50    0.05    --  104.75 -61.00-150.00   96
  9  ω     32.00 128.00   0.50    0.05    --  104.75 -77.00-180.00  192
 10  ω     32.00  80.00   0.50    0.05    --  104.75 -61.00 -30.00   96
 11  ω     32.00 112.00   0.50    0.05    --  104.75-125.00  30.00  160
 12  ω     32.00 106.00   0.50    0.05    --  104.75 -94.00 120.00  148
 13  ω     32.00 106.00   0.50    0.05    --  104.75 -94.00  90.00  148
 14  ω     32.00 106.00   0.50    0.05    --  104.75 -94.00-120.00  148
 15  ω    -27.00  12.00   0.50    0.05    --   47.20 -19.00 -90.00   78
 16  ω    -27.00  12.00   0.50    0.05    --   47.20 -19.00-120.00   78
 17  ω    -27.00  12.00   0.50    0.05    --   47.20 -19.00-180.00   78
 18  ω    -74.00  26.00   0.50    0.05    --  -47.20  87.00 -64.00  200
 19  ω    -27.00  12.00   0.50    0.05    --   47.20 -19.00  60.00   78
 20  ω   -120.00 -74.00   0.50    0.05    --  -47.20-125.00 -90.00   92
 21  ω   -120.00 -24.00   0.50    0.05    --  -47.20 -77.00 -60.00  192
 22  ω    -72.00 -29.00   0.50    0.05    -- -102.00  61.00   0.00   86
 23  ω    -72.00 -29.00   0.50    0.05    -- -102.00  61.00 -60.00   86
 24  ω   -120.00 -32.00   0.50    0.05    --  -47.20 -57.00 -30.00  176
 25  ω   -120.00 -24.00   0.50    0.05    --  -47.20 -77.00  60.00  192
 26  ω   -120.00 -32.00   0.50    0.05    --  -47.20 -57.00-150.00  176
 27  ω   -120.00 -24.00   0.50    0.05    --  -47.20 -77.00-180.00  192
 28  ω   -129.00 -29.00   0.50    0.05    -- -102.00  87.00 -64.00  200
 29  ω   -175.00 -80.00   0.50    0.05    -- -102.00 -87.00 178.00  190
 30  ω   -175.00 -79.00   0.50    0.05    -- -102.00 -77.00 150.00  192
 31  ω   -174.00 -89.00   0.50    0.05    -- -102.00 -45.00  30.00  170
 32  ω   -174.00 -89.00   0.50    0.05    -- -102.00 -45.00-120.00  170
 33  ω   -175.00 -85.00   0.50    0.05    -- -102.00 -61.00 -60.00  180
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0750699000
_diffrn_orient_matrix_UB_12      -0.0566612000
_diffrn_orient_matrix_UB_13      -0.0581065000
_diffrn_orient_matrix_UB_21      0.0344016000
_diffrn_orient_matrix_UB_22      -0.0861049000
_diffrn_orient_matrix_UB_23      0.0626721000
_diffrn_orient_matrix_UB_31      -0.1411187000
_diffrn_orient_matrix_UB_32      -0.0511215000
_diffrn_orient_matrix_UB_33      -0.0410128000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4231
_reflns_number_total             4321
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_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       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         4321
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0292
_refine_ls_restrained_S_all      1.111
_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)+(0.0379P)²+1.3893P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0756
_refine_ls_wR_factor_ref         0.0760
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C3(H3A,H3B)
2.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C14(H14), C9(H9), C10(H10), C18(H18), C8(H8), C17(H17), C15(H15),
 C16(H16)
2.c Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C25(H25A,H25B,H25C), C24(H24A,H24B,H24C), C26(H26A,H26B,
 H26C)
;
_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
Se23 Se 0.26186(2) 0.32468(2) 0.33077(2) 0.02464(8) Uani 1 1 d . . . . .
P1 P 0.25993(4) 0.26841(3) 0.44773(2) 0.01516(10) Uani 1 1 d . . . . .
O21 O 0.37513(12) 0.11490(9) 0.55270(7) 0.0183(2) Uani 1 1 d . . . . .
O22 O 0.20977(12) -0.00457(8) 0.48710(7) 0.0189(2) Uani 1 1 d . . . . .
O5 O 0.09187(12) 0.11293(9) 0.39085(7) 0.0193(2) Uani 1 1 d . . . . .
C5 C 0.20322(17) 0.03952(12) 0.40820(10) 0.0184(3) Uani 1 1 d . . . . .
C11 C 0.35942(17) 0.32619(13) 0.61182(11) 0.0195(3) Uani 1 1 d . . . . .
H11 H 0.373815 0.258055 0.620952 0.023 Uiso 1 1 calc R U . . .
C12 C 0.29462(16) 0.35968(12) 0.53199(10) 0.0165(3) Uani 1 1 d . . . . .
C7 C 0.27241(16) 0.46349(12) 0.51916(10) 0.0164(3) Uani 1 1 d . . . . .
C2 C 0.38862(17) 0.16183(12) 0.47675(10) 0.0174(3) Uani 1 1 d . . . . .
C14 C 0.28688(18) 0.57862(13) 0.40443(11) 0.0222(3) Uani 1 1 d . . . . .
H14 H 0.384319 0.582231 0.426066 0.027 Uiso 1 1 calc R U . . .
C9 C 0.38251(18) 0.49321(14) 0.66385(11) 0.0235(4) Uani 1 1 d . . . . .
H9 H 0.411986 0.537935 0.706990 0.028 Uiso 1 1 calc R U . . .
C6 C 0.09958(17) 0.19120(12) 0.45156(10) 0.0179(3) Uani 1 1 d . . . . .
C10 C 0.40220(17) 0.39141(14) 0.67689(10) 0.0212(3) Uani 1 1 d . . . . .
H10 H 0.443866 0.367211 0.729034 0.025 Uiso 1 1 calc R U . . .
C18 C 0.05839(18) 0.51171(13) 0.40779(10) 0.0200(3) Uani 1 1 d . . . . .
H18 H 0.002011 0.469441 0.430920 0.024 Uiso 1 1 calc R U . . .
C13 C 0.20415(17) 0.51526(12) 0.44059(10) 0.0169(3) Uani 1 1 d . . . . .
C20 C 0.24130(17) 0.06810(13) 0.55118(10) 0.0187(3) Uani 1 1 d . . . . .
C27 C 0.1630(2) -0.04191(13) 0.34473(11) 0.0238(4) Uani 1 1 d . . . . .
H27A H 0.231315 -0.095000 0.356844 0.036 Uiso 1 1 calc R U . . .
H27B H 0.161417 -0.015283 0.291202 0.036 Uiso 1 1 calc R U . . .
H27C H 0.070632 -0.067267 0.345741 0.036 Uiso 1 1 calc R U . . .
C8 C 0.31861(18) 0.52770(13) 0.58604(11) 0.0214(3) Uani 1 1 d . . . . .
H8 H 0.305902 0.596121 0.577906 0.026 Uiso 1 1 calc R U . . .
C17 C -0.00368(18) 0.57084(14) 0.34070(11) 0.0247(4) Uani 1 1 d . . . . .
H17 H -0.101335 0.568511 0.319567 0.030 Uiso 1 1 calc R U . . .
C4 C 0.11971(17) 0.14318(13) 0.53629(10) 0.0193(3) Uani 1 1 d . . . . .
H4A H 0.139690 0.194645 0.578231 0.023 Uiso 1 1 calc R U . . .
H4B H 0.032760 0.109629 0.540347 0.023 Uiso 1 1 calc R U . . .
C3 C 0.34724(17) 0.08499(12) 0.40823(10) 0.0188(3) Uani 1 1 d . . . . .
H3A H 0.343643 0.116735 0.355626 0.023 Uiso 1 1 calc R U . . .
H3B H 0.418409 0.032669 0.415808 0.023 Uiso 1 1 calc R U . . .
C25 C -0.03790(18) 0.24938(14) 0.42754(12) 0.0254(4) Uani 1 1 d . . . . .
H25A H -0.039282 0.300326 0.467760 0.038 Uiso 1 1 calc R U . . .
H25B H -0.116668 0.204929 0.424884 0.038 Uiso 1 1 calc R U . . .
H25C H -0.044941 0.279777 0.374732 0.038 Uiso 1 1 calc R U . . .
C15 C 0.2254(2) 0.63612(14) 0.33674(11) 0.0265(4) Uani 1 1 d . . . . .
H15 H 0.281873 0.676773 0.312291 0.032 Uiso 1 1 calc R U . . .
C16 C 0.0796(2) 0.63317(14) 0.30532(11) 0.0268(4) Uani 1 1 d . . . . .
H16 H 0.037986 0.672943 0.260626 0.032 Uiso 1 1 calc R U . . .
C24 C 0.54094(18) 0.19601(14) 0.48891(12) 0.0242(4) Uani 1 1 d . . . . .
H24A H 0.552184 0.231691 0.440999 0.036 Uiso 1 1 calc R U . . .
H24B H 0.602680 0.138944 0.497443 0.036 Uiso 1 1 calc R U . . .
H24C H 0.564680 0.239093 0.536000 0.036 Uiso 1 1 calc R U . . .
C26 C 0.2603(2) 0.01315(14) 0.63181(11) 0.0258(4) Uani 1 1 d . . . . .
H26A H 0.334534 -0.035488 0.636204 0.039 Uiso 1 1 calc R U . . .
H26B H 0.173213 -0.019868 0.634110 0.039 Uiso 1 1 calc R U . . .
H26C H 0.285108 0.059833 0.676419 0.039 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se23 P1 2.0994(4) . ?
P1 C12 1.8360(16) . ?
P1 C2 1.8824(17) . ?
P1 C6 1.8781(17) . ?
O21 C2 1.4492(19) . ?
O21 C20 1.434(2) . ?
O22 C5 1.433(2) . ?
O22 C20 1.4269(19) . ?
O5 C5 1.4377(19) . ?
O5 C6 1.4485(19) . ?
C5 C27 1.508(2) . ?
C5 C3 1.521(2) . ?
C11 H11 0.9300 . ?
C11 C12 1.410(2) . ?
C11 C10 1.382(2) . ?
C12 C7 1.415(2) . ?
C7 C13 1.497(2) . ?
C7 C8 1.399(2) . ?
C2 C3 1.523(2) . ?
C2 C24 1.512(2) . ?
C14 H14 0.9300 . ?
C14 C13 1.396(2) . ?
C14 C15 1.384(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.386(3) . ?
C9 C8 1.384(2) . ?
C6 C4 1.526(2) . ?
C6 C25 1.514(2) . ?
C10 H10 0.9300 . ?
C18 H18 0.9300 . ?
C18 C13 1.391(2) . ?
C18 C17 1.391(2) . ?
C20 C4 1.524(2) . ?
C20 C26 1.509(2) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C8 H8 0.9300 . ?
C17 H17 0.9300 . ?
C17 C16 1.384(3) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C15 H15 0.9300 . ?
C15 C16 1.388(3) . ?
C16 H16 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?

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
C12 P1 Se23 115.87(5) . . ?
C12 P1 C2 108.29(7) . . ?
C12 P1 C6 110.26(7) . . ?
C2 P1 Se23 111.36(5) . . ?
C6 P1 Se23 114.48(5) . . ?
C6 P1 C2 94.41(7) . . ?
C20 O21 C2 115.96(12) . . ?
C20 O22 C5 111.50(12) . . ?
C5 O5 C6 115.99(12) . . ?
O22 C5 O5 109.82(13) . . ?
O22 C5 C27 107.41(13) . . ?
O22 C5 C3 108.60(13) . . ?
O5 C5 C27 107.00(13) . . ?
O5 C5 C3 111.76(13) . . ?
C27 C5 C3 112.16(14) . . ?
C12 C11 H11 119.0 . . ?
C10 C11 H11 119.0 . . ?
C10 C11 C12 122.08(16) . . ?
C11 C12 P1 118.49(13) . . ?
C11 C12 C7 118.33(15) . . ?
C7 C12 P1 122.87(12) . . ?
C12 C7 C13 127.48(14) . . ?
C8 C7 C12 118.22(15) . . ?
C8 C7 C13 114.30(14) . . ?
O21 C2 P1 111.48(11) . . ?
O21 C2 C3 107.75(13) . . ?
O21 C2 C24 107.20(13) . . ?
C3 C2 P1 105.95(11) . . ?
C24 C2 P1 111.83(12) . . ?
C24 C2 C3 112.61(14) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C15 C14 C13 120.70(16) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C8 C9 C10 119.41(16) . . ?
O5 C6 P1 106.47(11) . . ?
O5 C6 C4 108.68(13) . . ?
O5 C6 C25 106.65(13) . . ?
C4 C6 P1 109.51(11) . . ?
C25 C6 P1 112.98(12) . . ?
C25 C6 C4 112.26(15) . . ?
C11 C10 C9 119.47(16) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C13 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C13 120.54(16) . . ?
C14 C13 C7 118.68(14) . . ?
C18 C13 C7 122.12(15) . . ?
C18 C13 C14 118.75(15) . . ?
O21 C20 C4 112.03(13) . . ?
O21 C20 C26 105.91(13) . . ?
O22 C20 O21 110.30(13) . . ?
O22 C20 C4 107.69(13) . . ?
O22 C20 C26 107.40(13) . . ?
C26 C20 C4 113.42(14) . . ?
C5 C27 H27A 109.5 . . ?
C5 C27 H27B 109.5 . . ?
C5 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C7 C8 H8 118.8 . . ?
C9 C8 C7 122.48(16) . . ?
C9 C8 H8 118.8 . . ?
C18 C17 H17 119.9 . . ?
C16 C17 C18 120.13(16) . . ?
C16 C17 H17 119.9 . . ?
C6 C4 H4A 109.4 . . ?
C6 C4 H4B 109.4 . . ?
C20 C4 C6 110.95(13) . . ?
C20 C4 H4A 109.4 . . ?
C20 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
C5 C3 C2 110.64(13) . . ?
C5 C3 H3A 109.5 . . ?
C5 C3 H3B 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
C6 C25 H25A 109.5 . . ?
C6 C25 H25B 109.5 . . ?
C6 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.06(17) . . ?
C16 C15 H15 120.0 . . ?
C17 C16 C15 119.80(16) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C2 C24 H24A 109.5 . . ?
C2 C24 H24B 109.5 . . ?
C2 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C26 H26A 109.5 . . ?
C20 C26 H26B 109.5 . . ?
C20 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Se23 P1 C12 C11 -150.69(11) . . . . ?
Se23 P1 C12 C7 22.79(15) . . . . ?
Se23 P1 C2 O21 -172.94(9) . . . . ?
Se23 P1 C2 C3 -55.99(11) . . . . ?
Se23 P1 C2 C24 67.06(13) . . . . ?
Se23 P1 C6 O5 55.02(11) . . . . ?
Se23 P1 C6 C4 172.36(9) . . . . ?
Se23 P1 C6 C25 -61.71(13) . . . . ?
P1 C12 C7 C13 7.5(2) . . . . ?
P1 C12 C7 C8 -172.19(12) . . . . ?
P1 C2 C3 C5 -67.43(14) . . . . ?
P1 C6 C4 C20 -65.58(15) . . . . ?
O21 C2 C3 C5 52.00(16) . . . . ?
O21 C20 C4 C6 63.92(17) . . . . ?
O22 C5 C3 C2 -57.66(17) . . . . ?
O22 C20 C4 C6 -57.54(17) . . . . ?
O5 C5 C3 C2 63.64(17) . . . . ?
O5 C6 C4 C20 50.36(17) . . . . ?
C5 O22 C20 O21 -59.48(16) . . . . ?
C5 O22 C20 C4 63.05(16) . . . . ?
C5 O22 C20 C26 -174.46(14) . . . . ?
C5 O5 C6 P1 67.64(15) . . . . ?
C5 O5 C6 C4 -50.24(17) . . . . ?
C5 O5 C6 C25 -171.47(14) . . . . ?
C11 C12 C7 C13 -178.99(15) . . . . ?
C11 C12 C7 C8 1.3(2) . . . . ?
C12 P1 C2 O21 58.54(12) . . . . ?
C12 P1 C2 C3 175.49(11) . . . . ?
C12 P1 C2 C24 -61.46(14) . . . . ?
C12 P1 C6 O5 -172.20(10) . . . . ?
C12 P1 C6 C4 -54.87(13) . . . . ?
C12 P1 C6 C25 71.06(14) . . . . ?
C12 C11 C10 C9 -0.6(3) . . . . ?
C12 C7 C13 C14 -114.44(19) . . . . ?
C12 C7 C13 C18 73.3(2) . . . . ?
C12 C7 C8 C9 -1.1(3) . . . . ?
C2 P1 C12 C11 -24.77(15) . . . . ?
C2 P1 C12 C7 148.71(13) . . . . ?
C2 P1 C6 O5 -60.86(11) . . . . ?
C2 P1 C6 C4 56.48(12) . . . . ?
C2 P1 C6 C25 -177.59(13) . . . . ?
C2 O21 C20 O22 56.37(17) . . . . ?
C2 O21 C20 C4 -63.58(17) . . . . ?
C2 O21 C20 C26 172.28(13) . . . . ?
C14 C15 C16 C17 -1.5(3) . . . . ?
C6 P1 C12 C11 77.26(14) . . . . ?
C6 P1 C12 C7 -109.27(14) . . . . ?
C6 P1 C2 O21 -54.49(12) . . . . ?
C6 P1 C2 C3 62.46(12) . . . . ?
C6 P1 C2 C24 -174.49(13) . . . . ?
C6 O5 C5 O22 55.45(17) . . . . ?
C6 O5 C5 C27 171.73(14) . . . . ?
C6 O5 C5 C3 -65.14(17) . . . . ?
C10 C11 C12 P1 173.30(13) . . . . ?
C10 C11 C12 C7 -0.5(2) . . . . ?
C10 C9 C8 C7 0.0(3) . . . . ?
C18 C17 C16 C15 0.3(3) . . . . ?
C13 C7 C8 C9 179.15(16) . . . . ?
C13 C14 C15 C16 1.7(3) . . . . ?
C13 C18 C17 C16 0.7(3) . . . . ?
C20 O21 C2 P1 63.37(15) . . . . ?
C20 O21 C2 C3 -52.48(17) . . . . ?
C20 O21 C2 C24 -173.93(13) . . . . ?
C20 O22 C5 O5 -61.45(16) . . . . ?
C20 O22 C5 C27 -177.46(13) . . . . ?
C20 O22 C5 C3 61.03(16) . . . . ?
C27 C5 C3 C2 -176.20(13) . . . . ?
C8 C7 C13 C14 65.3(2) . . . . ?
C8 C7 C13 C18 -106.94(18) . . . . ?
C8 C9 C10 C11 0.8(3) . . . . ?
C17 C18 C13 C7 171.68(16) . . . . ?
C17 C18 C13 C14 -0.5(3) . . . . ?
C25 C6 C4 C20 168.08(14) . . . . ?
C15 C14 C13 C7 -173.13(16) . . . . ?
C15 C14 C13 C18 -0.6(3) . . . . ?
C24 C2 C3 C5 170.02(14) . . . . ?
C26 C20 C4 C6 -176.23(14) . . . . ?

_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 7.523
_oxdiff_exptl_absorpt_empirical_full_min 0.327
####################################################################### 
# 
# 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_cm_uj14_lt_auto
_database_code_depnum_ccdc_archive 'CCDC 2120400'
loop_
_audit_author_name
_audit_author_address
'Frederick Malan'
;University of Pretoria
South Africa
;
_audit_update_record             
;
2021-11-05 deposited with the CCDC.	2022-02-02 downloaded from the CCDC.
;
_audit_creation_date             2021-10-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C53 H70 Cl O5 P2 Rh'
_chemical_formula_sum            'C53 H70 Cl O5 P2 Rh'
_chemical_formula_weight         987.39
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H20 N P2 O3 Rh Cl'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh 0.0927 3.6045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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


# start Validation Reply Form
_vrf_PLAT230_cm_uj14_lt_auto     
;
PROBLEM:  Hirshfeld Test Diff for O57 --C33 . 7.7 s.u.
RESPONSE: The assignment of the respective atom types were carefully evaluated by also looking at differences in electron density observed (Fo-Fc electron density maps) and confirm to be correctly assigned. Assignment of other atom types at the proposed positions would not make chemical sense. 
;
# end Validation Reply Form

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

_cell_length_a                   12.08700(10)
_cell_length_b                   14.5363(2)
_cell_length_c                   15.7989(2)
_cell_angle_alpha                63.5760(10)
_cell_angle_beta                 86.7820(10)
_cell_angle_gamma                84.9520(10)
_cell_volume                     2475.77(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    85391
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      78.9260
_cell_measurement_theta_min      3.1150
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.252
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55464
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.97a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.274
_exptl_crystal_size_mid          0.241
_exptl_crystal_size_min          0.198
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0158
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            101813
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.018
_diffrn_reflns_theta_min         3.124
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     24.00 119.00   0.50    0.05    --   46.95  77.00-120.00  190
  2  ω     24.00 119.00   0.50    0.05    --   46.95  77.00 -60.00  190
  3  ω     24.00 119.00   0.50    0.05    --   46.95  77.00   0.00  190
  4  ω     24.00 119.00   0.50    0.05    --   46.95  77.00  60.00  190
  5  ω     35.00 120.00   0.50    0.05    --   46.95  37.00  60.00  170
  6  ω     35.00 120.00   0.50    0.05    --   46.95  37.00 150.00  170
  7  ω     32.00 118.00   0.50    0.05    --   46.95  57.00 150.00  172
  8  ω     28.00 119.00   0.50    0.05    --   46.95  67.00 177.00  182
  9  ω    -66.00  26.00   0.50    0.05    --  -46.95  67.00 177.00  184
 10  ω    -87.00 -29.00   0.50    0.05    -- -102.00  67.00 177.00  116
 11  ω    -72.00 -29.00   0.50    0.05    -- -102.00  61.00 150.00   86
 12  ω    -72.00 -29.00   0.50    0.05    -- -102.00  61.00  30.00   86
 13  ω    -72.00 -29.00   0.50    0.05    -- -102.00  61.00   0.00   86
 14  ω    -72.00 -29.00   0.50    0.05    -- -102.00  61.00 -30.00   86
 15  ω    -72.00 -29.00   0.50    0.05    -- -102.00  61.00 -60.00   86
 16  ω     92.00 178.00   0.50    0.05    --  110.25  67.00 177.00  172
 17  ω     94.00 178.00   0.50    0.05    --  110.25  61.00 150.00  168
 18  ω     94.00 178.00   0.50    0.05    --  110.25  61.00 120.00  168
 19  ω     98.00 178.00   0.50    0.05    --  110.25  45.00  90.00  160
 20  ω     98.00 178.00   0.50    0.05    --  110.25  30.00  60.00  160
 21  ω     97.00 175.00   0.50    0.05    --  110.25  15.00 -90.00  156
 22  ω     98.00 178.00   0.50    0.05    --  110.25  30.00-120.00  160
 23  ω     94.00 178.00   0.50    0.05    --  110.25  61.00-150.00  168
 24  ω     79.00 178.00   0.50    0.05    --  110.25 125.00-180.00  198
 25  ω     79.00 178.00   0.50    0.05    --  110.25 125.00 120.00  198
 26  ω     38.00  95.00   0.50    0.05    --  110.25 -67.00  43.00  114
 27  ω    -25.00  66.00   0.50    0.05    --   46.95 -67.00  43.00  182
 28  ω     38.00 133.00   0.50    0.05    --  110.25 -77.00 150.00  190
 29  ω     38.00 117.00   0.50    0.05    --  110.25-133.00 133.67  158
 30  ω     38.00 111.00   0.50    0.05    --  110.25-125.00 150.00  146
 31  ω     38.00 116.00   0.50    0.05    --  110.25-131.00  25.38  156
 32  ω     38.00 111.00   0.50    0.05    --  110.25-125.00  90.00  146
 33  ω     18.00  95.00   0.50    0.05    --   46.95-125.00  60.00  154
 34  ω     38.00 106.00   0.50    0.05    --  110.25 -94.00  90.00  136
 35  ω     38.00 111.00   0.50    0.05    --  110.25-125.00 -60.00  146
 36  ω     38.00 111.00   0.50    0.05    --  110.25-125.00 -90.00  146
 37  ω     38.00 111.00   0.50    0.05    --  110.25-125.00-150.00  146
 38  ω     38.00 106.00   0.50    0.05    --  110.25 -94.00-150.00  136
 39  ω     38.00 106.00   0.50    0.05    --  110.25 -94.00 -90.00  136
 40  ω     38.00 106.00   0.50    0.05    --  110.25 -94.00 -60.00  136
 41  ω     38.00 106.00   0.50    0.05    --  110.25 -94.00  30.00  136
 42  ω     18.00  95.00   0.50    0.05    --   46.95-125.00-120.00  154
 43  ω   -119.00 -24.00   0.50    0.05    --  -46.95 -77.00 -30.00  190
 44  ω   -119.00 -28.00   0.50    0.05    --  -46.95 -67.00  43.00  182
 45  ω   -119.00 -24.00   0.50    0.05    --  -46.95 -77.00-120.00  190
 46  ω   -119.00 -74.00   0.50    0.05    --  -46.95-125.00-180.00   90
 47  ω   -174.00 -89.00   0.50    0.05    -- -102.00 -45.00 -60.00  170
 48  ω   -175.00 -79.00   0.50    0.05    -- -102.00 -77.00 -60.00  192
 49  ω   -175.00 -79.00   0.50    0.05    -- -102.00 -77.00-150.00  192
 50  ω   -175.00 -79.00   0.50    0.05    -- -102.00 -77.00-180.00  192
 51  ω   -175.00 -79.00   0.50    0.05    -- -102.00 -77.00 -90.00  192
 52  ω   -175.00 -79.00   0.50    0.05    -- -102.00 -76.00 -25.63  192
 53  ω   -175.00 -80.00   0.50    0.05    -- -102.00 -78.00  -2.10  190
 54  ω   -175.00 -80.00   0.50    0.05    -- -102.00 -75.00 -41.39  190
 55  ω   -175.00 -80.00   0.50    0.05    -- -102.00 -75.00  19.88  190
 56  ω   -175.00 -80.00   0.50    0.05    -- -102.00 -74.00  37.85  190
 57  ω   -175.00 -79.00   0.50    0.05    -- -102.00 -77.00 150.00  192
 58  ω   -175.00 -81.00   0.50    0.05    -- -102.00 -73.00 132.12  188
 59  ω   -175.00 -79.00   0.50    0.05    -- -102.00 -77.00  90.00  192
 60  ω   -175.00 -82.00   0.50    0.05    -- -102.00 -71.00 118.98  186
 61  ω   -175.00 -81.00   0.50    0.05    -- -102.00 -72.00  72.94  188
 62  ω   -175.00 -83.00   0.50    0.05    -- -102.00 -67.00  43.00  184
 63  ω   -175.00 -80.00   0.50    0.05    -- -102.00 -74.00   8.03  190
 64  ω   -175.00 -83.00   0.50    0.05    -- -102.00 -67.00  53.30  184
 65  ω   -175.00 -83.00   0.50    0.05    -- -102.00 -67.00 155.76  184
 66  ω   -175.00 -84.00   0.50    0.05    -- -102.00 -64.00 -92.68  182
 67  ω   -175.00 -82.00   0.50    0.05    -- -102.00 -71.00-123.54  186
 68  ω   -175.00 -84.00   0.50    0.05    -- -102.00 -65.00-119.17  182
 69  ω   -175.00 -80.00   0.50    0.05    -- -102.00 -74.00-141.67  190
 70  ω   -175.00 -82.00   0.50    0.05    -- -102.00 -69.00-177.11  186
 71  ω   -174.00 -87.00   0.50    0.05    -- -102.00 -56.00 -69.64  174
 72  ω   -174.00 -87.00   0.50    0.05    -- -102.00 -56.00 -18.98  174
 73  ω   -174.00 -86.00   0.50    0.05    -- -102.00 -60.00  94.79  176
 74  ω   -125.00 -29.00   0.50    0.05    -- -102.00 143.00 133.69  192
 75  ω   -120.00 -29.00   0.50    0.05    -- -102.00 136.00 105.23  182
 76  ω   -122.00 -29.00   0.50    0.05    -- -102.00 139.00  -8.71  186
 77  ω   -112.00 -29.00   0.50    0.05    -- -102.00 125.00 -60.00  166
 78  ω   -120.00 -29.00   0.50    0.05    -- -102.00 137.00 -65.14  182
 79  ω   -119.00 -29.00   0.50    0.05    -- -102.00 135.00-177.57  180
 80  ω   -112.00 -29.00   0.50    0.05    -- -102.00 125.00-150.00  166
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0759042000
_diffrn_orient_matrix_UB_12      0.0601460000
_diffrn_orient_matrix_UB_13      0.0294355000
_diffrn_orient_matrix_UB_21      -0.0488936000
_diffrn_orient_matrix_UB_22      0.1020137000
_diffrn_orient_matrix_UB_23      -0.0782783000
_diffrn_orient_matrix_UB_31      -0.0906952000
_diffrn_orient_matrix_UB_32      0.0071378000
_diffrn_orient_matrix_UB_33      0.0697609000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10125
_reflns_number_total             10398
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_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       'CrysAlisPro 1.171.41.97a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.97a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.97a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         10398
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0265
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0353P)²+1.7843P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0685
_refine_ls_wR_factor_ref         0.0691
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C45(H45), C51(H51), C16(H16), C22(H22)
2.b Secondary CH2 refined with riding coordinates:
 C56(H56A,H56B), C50(H50A,H50B), C27(H27A,H27B), C46(H46A,H46B), C49(H49A,
 H49B), C21(H21A,H21B), C17(H17A,H17B), C55(H55A,H55B), C23(H23A,H23B),
 C52(H52A,H52B), C26(H26A,H26B), C20(H20A,H20B), C24(H24A,H24B), C48(H48A,H48B),
  C25(H25A,H25B), C47(H47A,H47B), C53(H53A,H53B), C54(H54A,H54B), C19(H19A,
 H19B), C18(H18A,H18B)
2.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C43(H43), C42(H42), C5(H5), C11(H11), C13(H13), C40(H40), C12(H12),
 C41(H41), C6(H6), C7(H7), C34(H34), C36(H36), C35(H35)
2.d Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C58(H58A,H58B,H58C), C60(H60A,H60B,
 H60C)
;
_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 0.65705(2) 0.76681(2) 0.24520(2) 0.01922(4) Uani 1 1 d . . . . .
Cl2 Cl 0.53238(4) 0.91479(3) 0.17279(3) 0.02908(9) Uani 1 1 d . . . . .
P15 P 0.64363(3) 0.73091(3) 0.11602(3) 0.01818(8) Uani 1 1 d . . . . .
P44 P 0.66209(3) 0.79058(3) 0.38088(3) 0.02018(8) Uani 1 1 d . . . . .
O28 O 0.65308(12) 0.54924(10) -0.04532(9) 0.0335(3) Uani 1 1 d . . . . .
O30 O 0.93976(11) 0.57316(11) 0.12610(10) 0.0372(3) Uani 1 1 d . . . . .
O61 O 0.83913(13) 0.60448(13) 0.31978(11) 0.0473(4) Uani 1 1 d . . . . .
O57 O 0.70231(16) 0.78198(12) 0.65224(11) 0.0502(4) Uani 1 1 d . . . . .
O59 O 0.96674(12) 0.63374(13) 0.51505(12) 0.0494(4) Uani 1 1 d . . . . .
C9 C 0.66199(14) 0.58922(12) 0.15884(11) 0.0214(3) Uani 1 1 d . . . . .
C10 C 0.72532(14) 0.52878(12) 0.12225(12) 0.0234(3) Uani 1 1 d . . . . .
C56 C 0.87102(15) 0.86485(14) 0.32941(13) 0.0291(4) Uani 1 1 d . . . . .
H56A H 0.902086 0.795342 0.373124 0.035 Uiso 1 1 calc R U . . .
H56B H 0.860205 0.865352 0.267545 0.035 Uiso 1 1 calc R U . . .
C14 C 0.59917(15) 0.53762(13) 0.24213(12) 0.0262(3) Uani 1 1 d . . . . .
H14 H 0.557224 0.577193 0.268626 0.031 Uiso 1 1 calc R U . . .
C3 C 0.79652(15) 0.57077(12) 0.03502(12) 0.0256(3) Uani 1 1 d . . . . .
C50 C 0.42907(14) 0.77715(14) 0.40419(13) 0.0268(3) Uani 1 1 d . . . . .
H50A H 0.435512 0.768392 0.345410 0.032 Uiso 1 1 calc R U . . .
H50B H 0.432956 0.707990 0.458696 0.032 Uiso 1 1 calc R U . . .
C38 C 0.69103(14) 0.66963(13) 0.48948(12) 0.0233(3) Uani 1 1 d . . . . .
C45 C 0.52439(14) 0.83826(12) 0.40798(12) 0.0230(3) Uani 1 1 d . . . . .
H45 H 0.510350 0.909797 0.356802 0.028 Uiso 1 1 calc R U . . .
C27 C 0.84850(14) 0.81342(14) 0.06317(13) 0.0270(3) Uani 1 1 d . . . . .
H27A H 0.828907 0.847986 0.104181 0.032 Uiso 1 1 calc R U . . .
H27B H 0.882555 0.743762 0.103128 0.032 Uiso 1 1 calc R U . . .
C51 C 0.75831(14) 0.88822(13) 0.36878(12) 0.0238(3) Uani 1 1 d . . . . .
H51 H 0.769262 0.884806 0.432417 0.029 Uiso 1 1 calc R U . . .
C43 C 0.63380(15) 0.58905(13) 0.49029(13) 0.0268(3) Uani 1 1 d . . . . .
H43 H 0.592224 0.601462 0.436511 0.032 Uiso 1 1 calc R U . . .
C16 C 0.50771(13) 0.76544(12) 0.05729(11) 0.0213(3) Uani 1 1 d . . . . .
H16 H 0.497278 0.842318 0.027570 0.026 Uiso 1 1 calc R U . . .
C4 C 0.75714(16) 0.58186(13) -0.05061(13) 0.0293(4) Uani 1 1 d . . . . .
C22 C 0.74249(13) 0.80378(12) 0.01930(11) 0.0214(3) Uani 1 1 d . . . . .
H22 H 0.761779 0.765416 -0.019260 0.026 Uiso 1 1 calc R U . . .
C46 C 0.51692(15) 0.84713(14) 0.50109(12) 0.0269(3) Uani 1 1 d . . . . .
H46A H 0.525833 0.777562 0.554686 0.032 Uiso 1 1 calc R U . . .
H46B H 0.577771 0.887406 0.503134 0.032 Uiso 1 1 calc R U . . .
C49 C 0.31823(15) 0.83545(15) 0.40696(14) 0.0313(4) Uani 1 1 d . . . . .
H49A H 0.256373 0.796572 0.404210 0.038 Uiso 1 1 calc R U . . .
H49B H 0.313757 0.903609 0.351180 0.038 Uiso 1 1 calc R U . . .
C21 C 0.50378(15) 0.73426(14) -0.02316(12) 0.0260(3) Uani 1 1 d . . . . .
H21A H 0.567912 0.760418 -0.066853 0.031 Uiso 1 1 calc R U . . .
H21B H 0.509238 0.658222 0.003177 0.031 Uiso 1 1 calc R U . . .
C8 C 0.90626(16) 0.59333(14) 0.03851(14) 0.0309(4) Uani 1 1 d . . . . .
C17 C 0.40818(14) 0.72574(14) 0.12482(12) 0.0267(3) Uani 1 1 d . . . . .
H17A H 0.411768 0.649591 0.153242 0.032 Uiso 1 1 calc R U . . .
H17B H 0.410353 0.746444 0.176487 0.032 Uiso 1 1 calc R U . . .
C55 C 0.95298(16) 0.94475(16) 0.31732(15) 0.0363(4) Uani 1 1 d . . . . .
H55A H 0.967462 0.941320 0.379754 0.044 Uiso 1 1 calc R U . . .
H55B H 1.024322 0.929022 0.290885 0.044 Uiso 1 1 calc R U . . .
C23 C 0.69188(15) 0.91235(13) -0.04516(12) 0.0269(4) Uani 1 1 d . . . . .
H23A H 0.626291 0.906623 -0.076882 0.032 Uiso 1 1 calc R U . . .
H23B H 0.666760 0.948357 -0.006298 0.032 Uiso 1 1 calc R U . . .
C42 C 0.63578(16) 0.49256(14) 0.56629(14) 0.0313(4) Uani 1 1 d . . . . .
H42 H 0.595675 0.440126 0.564497 0.038 Uiso 1 1 calc R U . . .
C52 C 0.71145(15) 0.99693(13) 0.30201(13) 0.0268(3) Uani 1 1 d . . . . .
H52A H 0.695773 0.999440 0.240156 0.032 Uiso 1 1 calc R U . . .
H52B H 0.640686 1.013263 0.328794 0.032 Uiso 1 1 calc R U . . .
C5 C 0.8226(2) 0.62246(15) -0.13270(14) 0.0386(5) Uani 1 1 d . . . . .
H5 H 0.794595 0.632814 -0.191521 0.046 Uiso 1 1 calc R U . . .
C11 C 0.72257(17) 0.42140(14) 0.16935(13) 0.0317(4) Uani 1 1 d . . . . .
H11 H 0.766130 0.380642 0.144957 0.038 Uiso 1 1 calc R U . . .
C13 C 0.59603(17) 0.43188(14) 0.28687(13) 0.0316(4) Uani 1 1 d . . . . .
H13 H 0.551486 0.399736 0.342310 0.038 Uiso 1 1 calc R U . . .
C40 C 0.75481(17) 0.54992(15) 0.64508(13) 0.0341(4) Uani 1 1 d . . . . .
H40 H 0.796975 0.535826 0.699007 0.041 Uiso 1 1 calc R U . . .
C39 C 0.75444(15) 0.64833(14) 0.56885(12) 0.0280(4) Uani 1 1 d . . . . .
C26 C 0.93274(15) 0.87481(15) -0.01268(15) 0.0334(4) Uani 1 1 d . . . . .
H26A H 0.999581 0.880253 0.017819 0.040 Uiso 1 1 calc R U . . .
H26B H 0.955725 0.838562 -0.051741 0.040 Uiso 1 1 calc R U . . .
C20 C 0.39586(17) 0.77770(16) -0.07748(14) 0.0344(4) Uani 1 1 d . . . . .
H20A H 0.393790 0.853865 -0.108672 0.041 Uiso 1 1 calc R U . . .
H20B H 0.393506 0.754168 -0.127258 0.041 Uiso 1 1 calc R U . . .
C24 C 0.77677(17) 0.97543(14) -0.12006(14) 0.0335(4) Uani 1 1 d . . . . .
H24A H 0.796017 0.943085 -0.162917 0.040 Uiso 1 1 calc R U . . .
H24B H 0.743121 1.045746 -0.158324 0.040 Uiso 1 1 calc R U . . .
C12 C 0.65867(19) 0.37300(14) 0.24997(14) 0.0363(4) Uani 1 1 d . . . . .
H12 H 0.657547 0.300105 0.279945 0.044 Uiso 1 1 calc R U . . .
C41 C 0.69633(16) 0.47271(14) 0.64488(14) 0.0338(4) Uani 1 1 d . . . . .
H41 H 0.697689 0.406941 0.697945 0.041 Uiso 1 1 calc R U . . .
C62 C 0.76695(16) 0.66428(15) 0.29246(13) 0.0310(4) Uani 1 1 d . . . . .
C48 C 0.30666(16) 0.84991(16) 0.49734(14) 0.0348(4) Uani 1 1 d . . . . .
H48A H 0.237912 0.893440 0.494656 0.042 Uiso 1 1 calc R U . . .
H48B H 0.299706 0.782015 0.552394 0.042 Uiso 1 1 calc R U . . .
C25 C 0.88174(17) 0.98220(15) -0.07535(15) 0.0352(4) Uani 1 1 d . . . . .
H25A H 0.863921 1.020238 -0.037063 0.042 Uiso 1 1 calc R U . . .
H25B H 0.935905 1.020495 -0.125520 0.042 Uiso 1 1 calc R U . . .
C47 C 0.40525(17) 0.89972(15) 0.51090(14) 0.0337(4) Uani 1 1 d . . . . .
H47A H 0.399355 0.897730 0.574443 0.040 Uiso 1 1 calc R U . . .
H47B H 0.402388 0.972907 0.463616 0.040 Uiso 1 1 calc R U . . .
C6 C 0.9292(2) 0.64752(16) -0.12722(16) 0.0444(5) Uani 1 1 d . . . . .
H6 H 0.973520 0.675983 -0.183289 0.053 Uiso 1 1 calc R U . . .
C7 C 0.97251(18) 0.63241(16) -0.04317(17) 0.0403(5) Uani 1 1 d . . . . .
H7 H 1.046470 0.648334 -0.040731 0.048 Uiso 1 1 calc R U . . .
C53 C 0.79359(17) 1.07729(14) 0.28768(14) 0.0322(4) Uani 1 1 d . . . . .
H53A H 0.763011 1.146004 0.241827 0.039 Uiso 1 1 calc R U . . .
H53B H 0.802984 1.079796 0.348449 0.039 Uiso 1 1 calc R U . . .
C54 C 0.90627(17) 1.05275(16) 0.25156(14) 0.0366(4) Uani 1 1 d . . . . .
H54A H 0.958454 1.103613 0.247092 0.044 Uiso 1 1 calc R U . . .
H54B H 0.898544 1.058002 0.187481 0.044 Uiso 1 1 calc R U . . .
C19 C 0.29463(16) 0.74311(17) -0.01174(15) 0.0378(4) Uani 1 1 d . . . . .
H19A H 0.226256 0.776910 -0.047712 0.045 Uiso 1 1 calc R U . . .
H19B H 0.291292 0.667726 0.012978 0.045 Uiso 1 1 calc R U . . .
C18 C 0.29991(16) 0.77027(17) 0.07066(15) 0.0362(4) Uani 1 1 d . . . . .
H18A H 0.236006 0.742954 0.114295 0.043 Uiso 1 1 calc R U . . .
H18B H 0.294266 0.846102 0.046348 0.043 Uiso 1 1 calc R U . . .
C32 C 0.83506(18) 0.71671(16) 0.57676(13) 0.0380(5) Uani 1 1 d . . . . .
C33 C 0.8092(2) 0.78159(17) 0.61924(14) 0.0458(5) Uani 1 1 d . . . . .
C29 C 0.6035(2) 0.56383(17) -0.13019(15) 0.0473(6) Uani 1 1 d . . . . .
H29A H 0.599300 0.637199 -0.174538 0.071 Uiso 1 1 calc R U . . .
H29B H 0.528528 0.539447 -0.116078 0.071 Uiso 1 1 calc R U . . .
H29C H 0.648520 0.524904 -0.158530 0.071 Uiso 1 1 calc R U . . .
C37 C 0.94602(19) 0.70389(19) 0.54978(15) 0.0464(6) Uani 1 1 d . . . . .
C31 C 1.04712(18) 0.60291(19) 0.1343(2) 0.0501(6) Uani 1 1 d . . . . .
H31A H 1.052323 0.676363 0.092351 0.075 Uiso 1 1 calc R U . . .
H31B H 1.104640 0.562662 0.116303 0.075 Uiso 1 1 calc R U . . .
H31C H 1.057784 0.590046 0.199754 0.075 Uiso 1 1 calc R U . . .
C34 C 0.8894(3) 0.8414(2) 0.62667(18) 0.0670(9) Uani 1 1 d . . . . .
H34 H 0.870655 0.888807 0.652401 0.080 Uiso 1 1 calc R U . . .
C36 C 1.0264(2) 0.7621(3) 0.55917(19) 0.0683(9) Uani 1 1 d . . . . .
H36 H 1.101310 0.754481 0.540262 0.082 Uiso 1 1 calc R U . . .
C58 C 0.6723(3) 0.8426(2) 0.7021(2) 0.0679(9) Uani 1 1 d . . . . .
H58A H 0.689349 0.914129 0.662269 0.102 Uiso 1 1 calc R U . . .
H58B H 0.714420 0.815113 0.760538 0.102 Uiso 1 1 calc R U . . .
H58C H 0.592604 0.839963 0.717493 0.102 Uiso 1 1 calc R U . . .
C60 C 1.0779(2) 0.6179(2) 0.4842(2) 0.0710(9) Uani 1 1 d . . . . .
H60A H 1.098507 0.680755 0.429278 0.107 Uiso 1 1 calc R U . . .
H60B H 1.081424 0.560866 0.466838 0.107 Uiso 1 1 calc R U . . .
H60C H 1.129400 0.601348 0.535567 0.107 Uiso 1 1 calc R U . . .
C35 C 0.9960(3) 0.8299(3) 0.5958(2) 0.0802(11) Uani 1 1 d . . . . .
H35 H 1.050582 0.870705 0.600197 0.096 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 Cl2 2.3748(4) . ?
Rh1 P15 2.3374(4) . ?
Rh1 P44 2.3229(4) . ?
Rh1 C62 1.821(2) . ?
P15 C9 1.8562(16) . ?
P15 C16 1.8504(16) . ?
P15 C22 1.8606(17) . ?
P44 C38 1.8525(17) . ?
P44 C45 1.8480(17) . ?
P44 C51 1.8514(17) . ?
O28 C4 1.368(2) . ?
O28 C29 1.420(2) . ?
O30 C8 1.359(2) . ?
O30 C31 1.433(2) . ?
O61 C62 1.130(2) . ?
O57 C33 1.366(3) . ?
O57 C58 1.434(3) . ?
O59 C37 1.357(3) . ?
O59 C60 1.437(3) . ?
C9 C10 1.406(2) . ?
C9 C14 1.407(2) . ?
C10 C3 1.491(2) . ?
C10 C11 1.401(2) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C51 1.539(2) . ?
C56 C55 1.533(2) . ?
C14 H14 0.9500 . ?
C14 C13 1.380(2) . ?
C3 C4 1.396(3) . ?
C3 C8 1.404(3) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C45 1.535(2) . ?
C50 C49 1.530(3) . ?
C38 C43 1.407(2) . ?
C38 C39 1.406(2) . ?
C45 H45 1.0000 . ?
C45 C46 1.530(2) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C22 1.536(2) . ?
C27 C26 1.530(2) . ?
C51 H51 1.0000 . ?
C51 C52 1.535(2) . ?
C43 H43 0.9500 . ?
C43 C42 1.381(3) . ?
C16 H16 1.0000 . ?
C16 C21 1.532(2) . ?
C16 C17 1.533(2) . ?
C4 C5 1.393(3) . ?
C22 H22 1.0000 . ?
C22 C23 1.540(2) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.527(3) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C48 1.530(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C20 1.528(2) . ?
C8 C7 1.393(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.532(3) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C54 1.523(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.535(2) . ?
C42 H42 0.9500 . ?
C42 C41 1.381(3) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.531(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.387(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.379(3) . ?
C13 H13 0.9500 . ?
C13 C12 1.388(3) . ?
C40 H40 0.9500 . ?
C40 C39 1.401(3) . ?
C40 C41 1.379(3) . ?
C39 C32 1.499(2) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C25 1.523(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C19 1.526(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.518(3) . ?
C12 H12 0.9500 . ?
C41 H41 0.9500 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C47 1.519(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C6 H6 0.9500 . ?
C6 C7 1.373(3) . ?
C7 H7 0.9500 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.522(3) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C18 1.525(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C32 C33 1.388(3) . ?
C32 C37 1.406(3) . ?
C33 C34 1.402(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C37 C36 1.398(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C34 H34 0.9500 . ?
C34 C35 1.374(5) . ?
C36 H36 0.9500 . ?
C36 C35 1.365(5) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C35 H35 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P15 Rh1 Cl2 90.103(14) . . ?
P44 Rh1 Cl2 91.496(15) . . ?
P44 Rh1 P15 175.239(14) . . ?
C62 Rh1 Cl2 172.54(6) . . ?
C62 Rh1 P15 89.73(5) . . ?
C62 Rh1 P44 89.26(6) . . ?
C9 P15 Rh1 108.26(5) . . ?
C9 P15 C22 113.92(7) . . ?
C16 P15 Rh1 116.40(5) . . ?
C16 P15 C9 103.31(7) . . ?
C16 P15 C22 103.67(7) . . ?
C22 P15 Rh1 111.19(5) . . ?
C38 P44 Rh1 113.67(5) . . ?
C45 P44 Rh1 110.98(5) . . ?
C45 P44 C38 102.57(8) . . ?
C45 P44 C51 105.48(8) . . ?
C51 P44 Rh1 112.69(6) . . ?
C51 P44 C38 110.68(8) . . ?
C4 O28 C29 118.44(16) . . ?
C8 O30 C31 117.94(18) . . ?
C33 O57 C58 118.1(2) . . ?
C37 O59 C60 118.9(2) . . ?
C10 C9 P15 131.24(13) . . ?
C10 C9 C14 117.55(15) . . ?
C14 C9 P15 111.21(12) . . ?
C9 C10 C3 124.54(14) . . ?
C11 C10 C9 119.06(16) . . ?
C11 C10 C3 116.40(15) . . ?
H56A C56 H56B 108.1 . . ?
C51 C56 H56A 109.5 . . ?
C51 C56 H56B 109.5 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 C51 110.88(15) . . ?
C9 C14 H14 118.7 . . ?
C13 C14 C9 122.67(17) . . ?
C13 C14 H14 118.7 . . ?
C4 C3 C10 120.15(16) . . ?
C4 C3 C8 118.80(17) . . ?
C8 C3 C10 120.92(16) . . ?
H50A C50 H50B 108.3 . . ?
C45 C50 H50A 109.9 . . ?
C45 C50 H50B 109.9 . . ?
C49 C50 H50A 109.9 . . ?
C49 C50 H50B 109.9 . . ?
C49 C50 C45 109.11(14) . . ?
C43 C38 P44 111.13(12) . . ?
C39 C38 P44 131.24(13) . . ?
C39 C38 C43 117.57(15) . . ?
P44 C45 H45 106.2 . . ?
C50 C45 P44 113.40(11) . . ?
C50 C45 H45 106.2 . . ?
C46 C45 P44 114.75(12) . . ?
C46 C45 C50 109.52(14) . . ?
C46 C45 H45 106.2 . . ?
H27A C27 H27B 108.0 . . ?
C22 C27 H27A 109.3 . . ?
C22 C27 H27B 109.3 . . ?
C26 C27 H27A 109.3 . . ?
C26 C27 H27B 109.3 . . ?
C26 C27 C22 111.63(15) . . ?
P44 C51 H51 109.1 . . ?
C56 C51 P44 109.19(12) . . ?
C56 C51 H51 109.1 . . ?
C52 C51 P44 110.89(12) . . ?
C52 C51 C56 109.39(14) . . ?
C52 C51 H51 109.1 . . ?
C38 C43 H43 118.7 . . ?
C42 C43 C38 122.50(17) . . ?
C42 C43 H43 118.7 . . ?
P15 C16 H16 106.3 . . ?
C21 C16 P15 113.19(11) . . ?
C21 C16 H16 106.3 . . ?
C21 C16 C17 109.74(13) . . ?
C17 C16 P15 114.32(11) . . ?
C17 C16 H16 106.3 . . ?
O28 C4 C3 114.64(16) . . ?
O28 C4 C5 124.89(18) . . ?
C5 C4 C3 120.47(19) . . ?
P15 C22 H22 109.2 . . ?
C27 C22 P15 108.83(11) . . ?
C27 C22 H22 109.2 . . ?
C27 C22 C23 109.04(13) . . ?
C23 C22 P15 111.21(11) . . ?
C23 C22 H22 109.2 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 108.1 . . ?
C47 C46 C45 110.66(15) . . ?
C47 C46 H46A 109.5 . . ?
C47 C46 H46B 109.5 . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
C50 C49 C48 110.70(16) . . ?
H49A C49 H49B 108.1 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
C20 C21 C16 110.69(15) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
O30 C8 C3 114.59(17) . . ?
O30 C8 C7 124.70(18) . . ?
C7 C8 C3 120.71(19) . . ?
C16 C17 H17A 109.7 . . ?
C16 C17 H17B 109.7 . . ?
H17A C17 H17B 108.2 . . ?
C18 C17 C16 109.72(15) . . ?
C18 C17 H17A 109.7 . . ?
C18 C17 H17B 109.7 . . ?
C56 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
H55A C55 H55B 108.1 . . ?
C54 C55 C56 110.54(16) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C22 C23 H23A 109.4 . . ?
C22 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C24 C23 C22 111.15(15) . . ?
C24 C23 H23A 109.4 . . ?
C24 C23 H23B 109.4 . . ?
C43 C42 H42 120.2 . . ?
C41 C42 C43 119.67(17) . . ?
C41 C42 H42 120.2 . . ?
C51 C52 H52A 109.4 . . ?
C51 C52 H52B 109.4 . . ?
H52A C52 H52B 108.0 . . ?
C53 C52 C51 111.02(15) . . ?
C53 C52 H52A 109.4 . . ?
C53 C52 H52B 109.4 . . ?
C4 C5 H5 120.5 . . ?
C6 C5 C4 119.0(2) . . ?
C6 C5 H5 120.5 . . ?
C10 C11 H11 118.9 . . ?
C12 C11 C10 122.13(17) . . ?
C12 C11 H11 118.9 . . ?
C14 C13 H13 120.4 . . ?
C14 C13 C12 119.26(17) . . ?
C12 C13 H13 120.4 . . ?
C39 C40 H40 118.7 . . ?
C41 C40 H40 118.7 . . ?
C41 C40 C39 122.55(18) . . ?
C38 C39 C32 126.30(16) . . ?
C40 C39 C38 118.77(16) . . ?
C40 C39 C32 114.47(16) . . ?
C27 C26 H26A 109.6 . . ?
C27 C26 H26B 109.6 . . ?
H26A C26 H26B 108.1 . . ?
C25 C26 C27 110.14(15) . . ?
C25 C26 H26A 109.6 . . ?
C25 C26 H26B 109.6 . . ?
C21 C20 H20A 109.4 . . ?
C21 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
C19 C20 C21 111.21(16) . . ?
C19 C20 H20A 109.4 . . ?
C19 C20 H20B 109.4 . . ?
C23 C24 H24A 109.3 . . ?
C23 C24 H24B 109.3 . . ?
H24A C24 H24B 107.9 . . ?
C25 C24 C23 111.66(16) . . ?
C25 C24 H24A 109.3 . . ?
C25 C24 H24B 109.3 . . ?
C11 C12 C13 119.32(17) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C42 C41 H41 120.5 . . ?
C40 C41 C42 118.92(17) . . ?
C40 C41 H41 120.5 . . ?
O61 C62 Rh1 176.36(19) . . ?
C49 C48 H48A 109.2 . . ?
C49 C48 H48B 109.2 . . ?
H48A C48 H48B 107.9 . . ?
C47 C48 C49 112.20(16) . . ?
C47 C48 H48A 109.2 . . ?
C47 C48 H48B 109.2 . . ?
C26 C25 H25A 109.6 . . ?
C26 C25 H25B 109.6 . . ?
C24 C25 C26 110.42(15) . . ?
C24 C25 H25A 109.6 . . ?
C24 C25 H25B 109.6 . . ?
H25A C25 H25B 108.1 . . ?
C46 C47 H47A 109.0 . . ?
C46 C47 H47B 109.0 . . ?
C48 C47 C46 113.11(15) . . ?
C48 C47 H47A 109.0 . . ?
C48 C47 H47B 109.0 . . ?
H47A C47 H47B 107.8 . . ?
C5 C6 H6 119.0 . . ?
C7 C6 C5 121.9(2) . . ?
C7 C6 H6 119.0 . . ?
C8 C7 H7 120.5 . . ?
C6 C7 C8 118.9(2) . . ?
C6 C7 H7 120.5 . . ?
C52 C53 H53A 109.3 . . ?
C52 C53 H53B 109.3 . . ?
H53A C53 H53B 107.9 . . ?
C54 C53 C52 111.75(15) . . ?
C54 C53 H53A 109.3 . . ?
C54 C53 H53B 109.3 . . ?
C55 C54 H54A 109.5 . . ?
C55 C54 H54B 109.5 . . ?
C53 C54 C55 110.86(16) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 108.1 . . ?
C20 C19 H19A 109.4 . . ?
C20 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C18 C19 C20 111.04(16) . . ?
C18 C19 H19A 109.4 . . ?
C18 C19 H19B 109.4 . . ?
C17 C18 H18A 109.3 . . ?
C17 C18 H18B 109.3 . . ?
C19 C18 C17 111.53(16) . . ?
C19 C18 H18A 109.3 . . ?
C19 C18 H18B 109.3 . . ?
H18A C18 H18B 108.0 . . ?
C33 C32 C39 123.7(2) . . ?
C33 C32 C37 118.9(2) . . ?
C37 C32 C39 117.0(2) . . ?
O57 C33 C32 115.47(19) . . ?
O57 C33 C34 123.7(2) . . ?
C32 C33 C34 120.8(3) . . ?
O28 C29 H29A 109.5 . . ?
O28 C29 H29B 109.5 . . ?
O28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O59 C37 C32 115.69(18) . . ?
O59 C37 C36 124.4(3) . . ?
C36 C37 C32 119.9(3) . . ?
O30 C31 H31A 109.5 . . ?
O30 C31 H31B 109.5 . . ?
O30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C34 H34 120.8 . . ?
C35 C34 C33 118.4(3) . . ?
C35 C34 H34 120.8 . . ?
C37 C36 H36 120.4 . . ?
C35 C36 C37 119.2(3) . . ?
C35 C36 H36 120.4 . . ?
O57 C58 H58A 109.5 . . ?
O57 C58 H58B 109.5 . . ?
O57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O59 C60 H60A 109.5 . . ?
O59 C60 H60B 109.5 . . ?
O59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C34 C35 H35 118.7 . . ?
C36 C35 C34 122.5(2) . . ?
C36 C35 H35 118.7 . . ?

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 P15 C9 C10 -135.12(15) . . . . ?
Rh1 P15 C9 C14 45.32(13) . . . . ?
Rh1 P15 C16 C21 -176.90(10) . . . . ?
Rh1 P15 C16 C17 -50.26(13) . . . . ?
Rh1 P15 C22 C27 34.34(12) . . . . ?
Rh1 P15 C22 C23 -85.80(12) . . . . ?
Rh1 P44 C38 C43 -40.63(14) . . . . ?
Rh1 P44 C38 C39 142.28(16) . . . . ?
Rh1 P44 C45 C50 47.90(13) . . . . ?
Rh1 P44 C45 C46 174.80(10) . . . . ?
Rh1 P44 C51 C56 -49.11(13) . . . . ?
Rh1 P44 C51 C52 71.50(12) . . . . ?
P15 C9 C10 C3 0.6(3) . . . . ?
P15 C9 C10 C11 -179.16(14) . . . . ?
P15 C9 C14 C13 178.21(15) . . . . ?
P15 C16 C21 C20 -172.16(12) . . . . ?
P15 C16 C17 C18 172.72(12) . . . . ?
P15 C22 C23 C24 175.42(12) . . . . ?
P44 C38 C43 C42 -175.77(15) . . . . ?
P44 C38 C39 C40 175.08(15) . . . . ?
P44 C38 C39 C32 -13.2(3) . . . . ?
P44 C45 C46 C47 172.77(12) . . . . ?
P44 C51 C52 C53 -176.97(12) . . . . ?
O28 C4 C5 C6 -176.58(17) . . . . ?
O30 C8 C7 C6 178.76(18) . . . . ?
O57 C33 C34 C35 176.2(2) . . . . ?
O59 C37 C36 C35 -179.5(2) . . . . ?
C9 P15 C16 C21 -58.42(13) . . . . ?
C9 P15 C16 C17 68.22(13) . . . . ?
C9 P15 C22 C27 -88.32(12) . . . . ?
C9 P15 C22 C23 151.54(11) . . . . ?
C9 C10 C3 C4 -98.6(2) . . . . ?
C9 C10 C3 C8 85.6(2) . . . . ?
C9 C10 C11 C12 0.8(3) . . . . ?
C9 C14 C13 C12 1.3(3) . . . . ?
C10 C9 C14 C13 -1.4(3) . . . . ?
C10 C3 C4 O28 -1.6(2) . . . . ?
C10 C3 C4 C5 179.05(16) . . . . ?
C10 C3 C8 O30 0.4(2) . . . . ?
C10 C3 C8 C7 179.90(16) . . . . ?
C10 C11 C12 C13 -0.9(3) . . . . ?
C56 C51 C52 C53 -56.48(19) . . . . ?
C56 C55 C54 C53 56.3(2) . . . . ?
C14 C9 C10 C3 -179.90(16) . . . . ?
C14 C9 C10 C11 0.4(2) . . . . ?
C14 C13 C12 C11 -0.1(3) . . . . ?
C3 C10 C11 C12 -178.98(18) . . . . ?
C3 C4 C5 C6 2.7(3) . . . . ?
C3 C8 C7 C6 -0.7(3) . . . . ?
C50 C45 C46 C47 -58.37(19) . . . . ?
C50 C49 C48 C47 53.5(2) . . . . ?
C38 P44 C45 C50 -73.83(13) . . . . ?
C38 P44 C45 C46 53.06(13) . . . . ?
C38 P44 C51 C56 79.42(13) . . . . ?
C38 P44 C51 C52 -159.97(12) . . . . ?
C38 C43 C42 C41 -0.4(3) . . . . ?
C38 C39 C32 C33 98.0(2) . . . . ?
C38 C39 C32 C37 -90.1(2) . . . . ?
C45 P44 C38 C43 79.26(14) . . . . ?
C45 P44 C38 C39 -97.83(18) . . . . ?
C45 P44 C51 C56 -170.34(12) . . . . ?
C45 P44 C51 C52 -49.74(14) . . . . ?
C45 C50 C49 C48 -59.5(2) . . . . ?
C45 C46 C47 C48 52.6(2) . . . . ?
C27 C22 C23 C24 55.41(19) . . . . ?
C27 C26 C25 C24 -57.3(2) . . . . ?
C51 P44 C38 C43 -168.62(12) . . . . ?
C51 P44 C38 C39 14.3(2) . . . . ?
C51 P44 C45 C50 170.24(12) . . . . ?
C51 P44 C45 C46 -62.86(13) . . . . ?
C51 C56 C55 C54 -58.2(2) . . . . ?
C51 C52 C53 C54 56.0(2) . . . . ?
C43 C38 C39 C40 -1.9(3) . . . . ?
C43 C38 C39 C32 169.90(19) . . . . ?
C43 C42 C41 C40 -0.8(3) . . . . ?
C16 P15 C9 C10 100.88(16) . . . . ?
C16 P15 C9 C14 -78.68(13) . . . . ?
C16 P15 C22 C27 160.14(11) . . . . ?
C16 P15 C22 C23 40.01(13) . . . . ?
C16 C21 C20 C19 -56.6(2) . . . . ?
C16 C17 C18 C19 57.6(2) . . . . ?
C4 C3 C8 O30 -175.42(15) . . . . ?
C4 C3 C8 C7 4.1(3) . . . . ?
C4 C5 C6 C7 0.8(3) . . . . ?
C22 P15 C9 C10 -10.87(18) . . . . ?
C22 P15 C9 C14 169.56(12) . . . . ?
C22 P15 C16 C21 60.68(13) . . . . ?
C22 P15 C16 C17 -172.68(12) . . . . ?
C22 C27 C26 C25 58.7(2) . . . . ?
C22 C23 C24 C25 -56.2(2) . . . . ?
C49 C50 C45 P44 -168.28(12) . . . . ?
C49 C50 C45 C46 62.12(19) . . . . ?
C49 C48 C47 C46 -50.2(2) . . . . ?
C21 C16 C17 C18 -58.87(18) . . . . ?
C21 C20 C19 C18 54.5(2) . . . . ?
C8 C3 C4 O28 174.28(15) . . . . ?
C8 C3 C4 C5 -5.1(3) . . . . ?
C17 C16 C21 C20 58.81(18) . . . . ?
C55 C56 C51 P44 179.42(13) . . . . ?
C55 C56 C51 C52 57.91(19) . . . . ?
C23 C24 C25 C26 56.6(2) . . . . ?
C52 C53 C54 C55 -55.5(2) . . . . ?
C5 C6 C7 C8 -1.8(3) . . . . ?
C11 C10 C3 C4 81.1(2) . . . . ?
C11 C10 C3 C8 -94.7(2) . . . . ?
C40 C39 C32 C33 -89.9(2) . . . . ?
C40 C39 C32 C37 82.0(2) . . . . ?
C39 C38 C43 C42 1.8(3) . . . . ?
C39 C40 C41 C42 0.6(3) . . . . ?
C39 C32 C33 O57 -1.7(3) . . . . ?
C39 C32 C33 C34 178.2(2) . . . . ?
C39 C32 C37 O59 3.0(3) . . . . ?
C39 C32 C37 C36 -177.3(2) . . . . ?
C26 C27 C22 P15 -178.73(12) . . . . ?
C26 C27 C22 C23 -57.26(19) . . . . ?
C20 C19 C18 C17 -55.3(2) . . . . ?
C41 C40 C39 C38 0.7(3) . . . . ?
C41 C40 C39 C32 -172.0(2) . . . . ?
C32 C33 C34 C35 -3.7(4) . . . . ?
C32 C37 C36 C35 0.9(4) . . . . ?
C33 C32 C37 O59 175.37(18) . . . . ?
C33 C32 C37 C36 -5.0(3) . . . . ?
C33 C34 C35 C36 -0.5(5) . . . . ?
C29 O28 C4 C3 175.96(16) . . . . ?
C29 O28 C4 C5 -4.7(3) . . . . ?
C37 C32 C33 O57 -173.51(18) . . . . ?
C37 C32 C33 C34 6.4(3) . . . . ?
C37 C36 C35 C34 1.9(5) . . . . ?
C31 O30 C8 C3 -174.37(16) . . . . ?
C31 O30 C8 C7 6.1(3) . . . . ?
C58 O57 C33 C32 176.20(19) . . . . ?
C58 O57 C33 C34 -3.7(3) . . . . ?
C60 O59 C37 C32 178.8(2) . . . . ?
C60 O59 C37 C36 -0.9(3) . . . . ?

_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 1.675
_oxdiff_exptl_absorpt_empirical_full_min 0.718
