# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_Crystal326
_database_code_depnum_ccdc_archive 'CCDC 2211290'
loop_
_audit_author_name
_audit_author_address
'Graham Saunders'
;University of Waikato
New Zealand
;
_audit_update_record             
;
2022-10-05 deposited with the CCDC.	2024-04-03 downloaded from the CCDC.
;
_audit_creation_date             2020-10-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_chemical_formula_moiety         'C43 H34 O2 P2 Pt Se'
_chemical_formula_sum            'C43 H34 O2 P2 Pt Se'
_chemical_formula_weight         918.733
_chemical_oxdiff_formula         C25O2SePtP2H34
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Pt -4.33214 7.24634 27.00590 17.76390 15.71310 5.78370 1.51293 8.81174 0.42459
38.61030 11.6883001328
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.30360 0.43703 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Se -0.79210 1.18296 17.00060 5.81960 3.97310 4.35430 2.40980 0.27260 15.23720
43.81630 2.84089994431
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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 2ybc (x-z,y,z)'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   11.47661(14)
_cell_length_b                   17.9492(2)
_cell_length_c                   17.0666(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.1926(12)
_cell_angle_gamma                90
_cell_volume                     3513.09(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10274
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      73.8370
_cell_measurement_theta_min      4.5440
_exptl_absorpt_coefficient_mu    9.809
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.688
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'whiteish orange'
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.737
_exptl_crystal_description       block
_exptl_crystal_F_000             1786.830
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 -5 7 0.0508
2 -9 -6 0.0271
1 11 0 0.0439
-2 6 9 0.0739
4 8 5 0.0815
2 -6 -9 0.0253
-7 -5 0 0.0708
-6 0 -6 0.0587
5 -4 -8 0.0556
7 -1 3 0.0923
2 3 10 0.0635

_exptl_crystal_size_max          0.183
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.102
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-4.5624 -5.4664 7.3064 -0.4227 0.6129 0.6676
2.0826 -9.0400 -6.3693 -0.3015 0.4397 -0.8460
1.3275 11.4555 0.4689 0.5459 -0.7936 0.2687
-1.5557 6.1640 9.1871 -0.0485 -0.3805 0.9235
4.3832 7.5175 5.1577 -0.1246 -0.9544 0.2713
2.3865 -5.5340 -9.2010 0.0332 0.2643 -0.9639
-6.5580 -5.4620 -0.4997 0.1257 0.9568 0.2621
-6.0876 -0.3536 -6.0294 0.6878 0.7258 -0.0092
4.6235 -3.8118 -8.1396 -0.0660 -0.0712 -0.9953
7.1447 -1.0312 2.5684 -0.6455 -0.6817 -0.3444
1.7928 2.8385 10.2991 -0.5084 -0.5354 0.6744

_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 0.9975
_diffrn_reflns_Laue_measured_fraction_max 0.9766
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20367
_diffrn_reflns_point_group_measured_fraction_full 0.9975
_diffrn_reflns_point_group_measured_fraction_max 0.9766
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         73.98
_diffrn_reflns_theta_min         3.57
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.7110
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.9975
_diffrn_measured_fraction_theta_max 0.9766
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -97.00  -2.00   1.00    1.00    --  -40.55 125.00 -30.00   95
  2  ω     17.00 115.00   1.00    1.00    --   40.55  38.00-150.00   98
  3  ω     78.00 158.00   1.00    1.00    --  106.89  61.00 120.00   80
  4  ω     38.00 139.00   1.00    1.00    --  106.89 -77.00  60.00  101
  5  ω     74.00 158.00   1.00    1.00    --  106.89  77.00-150.00   84
  6  ω     73.00 158.00   1.00    1.00    --  106.89 125.00 120.00   85
  7  ω     16.00 115.00   1.00    1.00    --   40.55  38.00  60.00   99
  8  ω     12.00 114.00   1.00    1.00    --   40.55  57.00 -60.00  102
  9  ω     74.00 158.00   1.00    1.00    --  106.89  77.00  30.00   84
 10  ω     34.00 121.00   1.00    1.00    --  106.89-125.00 -30.00   87
 11  ω     81.00 158.00   1.00    1.00    --  106.89  45.00 -60.00   77
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0626130000
_diffrn_orient_matrix_UB_12      0.0571272000
_diffrn_orient_matrix_UB_13      -0.0542132000
_diffrn_orient_matrix_UB_21      -0.0967185000
_diffrn_orient_matrix_UB_22      -0.0572784000
_diffrn_orient_matrix_UB_23      -0.0193655000
_diffrn_orient_matrix_UB_31      -0.0691053000
_diffrn_orient_matrix_UB_32      0.0286099000
_diffrn_orient_matrix_UB_33      0.0696242000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -14
_reflns_limit_k_max              21
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              -10
_reflns_number_gt                6228
_reflns_number_total             6971
_reflns_odcompleteness_completeness 99.66
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.0249
_refine_diff_density_min         -0.7778
_refine_diff_density_rms         0.1122
_refine_ls_d_res_high            0.8021
_refine_ls_d_res_low             12.3634
_refine_ls_goodness_of_fit_ref   1.0462
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    68
_refine_ls_number_parameters     468
_refine_ls_number_reflns         6971
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0237
_refine_ls_restrained_S_all      1.0462
_refine_ls_shift/su_max          0.0004
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0252P)²+2.3784P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0548
_refine_ls_wR_factor_ref         0.0574
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Fixed Sof: Se1A(0.9) O2A(0.9) O1A(0.9) C7A(0.9) O1B(0.1) Se1B(0.1) O2B(0.1)
 C7B(0.1)
3.a Aromatic/amide H refined with riding coordinates:
 C62(H62), C34(H34), C65(H65), C26(H26), C13(H13), C63(H63), C16(H16),
 C36(H36), C42(H42), C32(H32), C64(H64), C6(H6), C35(H35), C15(H15), C53(H53),
 C56(H56), C22(H22), C24(H24), C54(H54), C5(H5), C25(H25), C43(H43), C14(H14),
 C52(H52), C33(H33), C46(H46), C12(H12), C55(H55), C44(H44), C4(H4), C66(H66),
 C45(H45), C23(H23), C3(H3)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
_atom_site_disorder_group
Pt1 Pt 0.357924(10) 0.781416(6) 0.567881(7) 0.02234(5) Uani 1.000000 . .
Se1A Se 0.37031(3) 0.88980(3) 0.65312(3) 0.03839(11) Uani 0.900000 . 1
P2 P 0.54822(6) 0.78666(4) 0.54461(5) 0.02198(15) Uani 1.000000 . .
P1 P 0.30174(6) 0.68519(4) 0.48550(4) 0.02186(15) Uani 1.000000 . .
O2A O 0.1852(4) 0.7731(3) 0.5933(4) 0.0278(9) Uani 0.900000 . 1
O1A O -0.0004(2) 0.79517(14) 0.60488(18) 0.0382(6) Uani 0.900000 . 1
C61 C 0.6386(3) 0.71203(16) 0.58606(18) 0.0245(6) Uani 1.000000 . .
C62 C 0.7600(3) 0.71893(17) 0.5873(2) 0.0298(7) Uani 1.000000 . .
H62 H 0.7938(3) 0.76120(17) 0.5663(2) 0.0358(8) Uiso 1.000000 R .
C11 C 0.1781(3) 0.71877(16) 0.42490(18) 0.0249(6) Uani 1.000000 . .
C41 C 0.6219(2) 0.86936(16) 0.58540(19) 0.0241(6) Uani 1.000000 . .
C34 C 0.5406(3) 0.57137(18) 0.3096(2) 0.0327(7) Uani 1.000000 . .
H34 H 0.5887(3) 0.54797(18) 0.2746(2) 0.0393(9) Uiso 1.000000 R .
C65 C 0.6597(3) 0.59290(18) 0.6507(2) 0.0341(7) Uani 1.000000 . .
H65 H 0.6262(3) 0.55046(18) 0.6715(2) 0.0409(9) Uiso 1.000000 R .
C51 C 0.5736(3) 0.79033(16) 0.44011(18) 0.0235(6) Uani 1.000000 . .
C26 C 0.2344(3) 0.60832(17) 0.6190(2) 0.0320(7) Uani 1.000000 . .
H26 H 0.2614(3) 0.64979(17) 0.6469(2) 0.0384(9) Uiso 1.000000 R .
C13 C -0.0145(4) 0.7074(2) 0.3657(4) 0.0693(16) Uani 1.000000 . .
H13 H -0.0852(4) 0.6822(2) 0.3616(4) 0.0831(19) Uiso 1.000000 R .
C63 C 0.8302(3) 0.66330(18) 0.6196(2) 0.0343(8) Uani 1.000000 . .
H63 H 0.9109(3) 0.66807(18) 0.6201(2) 0.0411(9) Uiso 1.000000 R .
C7A C 0.1000(4) 0.8190(3) 0.5996(2) 0.0249(9) Uani 0.900000 . 1
C16 C 0.1914(3) 0.78360(18) 0.3823(2) 0.0370(8) Uani 1.000000 . .
H16 H 0.2600(3) 0.81092(18) 0.3886(2) 0.0444(10) Uiso 1.000000 R .
C36 C 0.4771(3) 0.58853(16) 0.44096(19) 0.0270(7) Uani 1.000000 . .
H36 H 0.4831(3) 0.57642(16) 0.49394(19) 0.0324(8) Uiso 1.000000 R .
C42 C 0.6473(3) 0.93069(17) 0.5399(2) 0.0298(7) Uani 1.000000 . .
H42 H 0.6314(3) 0.92947(17) 0.4861(2) 0.0357(8) Uiso 1.000000 R .
C32 C 0.3881(3) 0.65895(17) 0.33485(18) 0.0274(7) Uani 1.000000 . .
H32 H 0.3346(3) 0.69430(17) 0.31638(18) 0.0329(8) Uiso 1.000000 R .
C64 C 0.7796(3) 0.60014(17) 0.6513(2) 0.0348(8) Uani 1.000000 . .
H64 H 0.8266(3) 0.56273(17) 0.6730(2) 0.0418(9) Uiso 1.000000 R .
C6 C 0.2283(3) 1.01476(18) 0.6350(2) 0.0347(8) Uani 1.000000 . .
H6 H 0.2978(3) 1.03842(18) 0.6498(2) 0.0416(9) Uiso 1.000000 R .
C31 C 0.3956(3) 0.64150(15) 0.41432(18) 0.0233(6) Uani 1.000000 . .
C35 C 0.5492(3) 0.55388(17) 0.3883(2) 0.0305(7) Uani 1.000000 . .
H35 H 0.6034(3) 0.51873(17) 0.4063(2) 0.0366(8) Uiso 1.000000 R .
C15 C 0.1038(3) 0.8084(2) 0.3303(2) 0.0413(9) Uani 1.000000 . .
H15 H 0.1144(3) 0.8518(2) 0.3016(2) 0.0495(10) Uiso 1.000000 R .
C53 C 0.5170(3) 0.84475(19) 0.3149(2) 0.0340(7) Uani 1.000000 . .
H53 H 0.4720(3) 0.87849(19) 0.2855(2) 0.0407(9) Uiso 1.000000 R .
C56 C 0.6533(3) 0.74544(18) 0.4024(2) 0.0281(7) Uani 1.000000 . .
H56 H 0.6998(3) 0.71230(18) 0.4315(2) 0.0338(8) Uiso 1.000000 R .
C22 C 0.2080(3) 0.54130(17) 0.4982(2) 0.0310(7) Uani 1.000000 . .
H22 H 0.2176(3) 0.53756(17) 0.4445(2) 0.0372(8) Uiso 1.000000 R .
C24 C 0.1429(3) 0.48807(19) 0.6177(2) 0.0420(9) Uani 1.000000 . .
H24 H 0.1072(3) 0.44952(19) 0.6442(2) 0.0504(11) Uiso 1.000000 R .
C54 C 0.5952(3) 0.7988(2) 0.2780(2) 0.0360(8) Uani 1.000000 . .
H54 H 0.6016(3) 0.8009(2) 0.2239(2) 0.0432(9) Uiso 1.000000 R .
C5 C 0.1305(3) 1.05666(19) 0.6200(2) 0.0413(9) Uani 1.000000 . .
H5 H 0.1340(3) 1.10828(19) 0.6241(2) 0.0495(10) Uiso 1.000000 R .
C25 C 0.1828(3) 0.54984(19) 0.6581(2) 0.0403(9) Uani 1.000000 . .
H25 H 0.1752(3) 0.55249(19) 0.7121(2) 0.0484(10) Uiso 1.000000 R .
C43 C 0.6966(3) 0.99416(18) 0.5743(2) 0.0364(8) Uani 1.000000 . .
H43 H 0.7143(3) 1.03492(18) 0.5433(2) 0.0437(9) Uiso 1.000000 R .
C2 C 0.1207(3) 0.90130(17) 0.60632(19) 0.0303(7) Uani 1.000000 . .
C14 C 0.0021(3) 0.76926(19) 0.3212(3) 0.0432(9) Uani 1.000000 . .
H14 H -0.0554(3) 0.78473(19) 0.2849(3) 0.0519(11) Uiso 1.000000 R .
C52 C 0.5060(3) 0.84045(17) 0.39506(19) 0.0289(7) Uani 1.000000 . .
H52 H 0.4531(3) 0.87122(17) 0.41937(19) 0.0346(8) Uiso 1.000000 R .
C33 C 0.4605(3) 0.62366(18) 0.28311(19) 0.0314(7) Uani 1.000000 . .
H33 H 0.4548(3) 0.63542(18) 0.23003(19) 0.0377(8) Uiso 1.000000 R .
C46 C 0.6465(3) 0.87183(17) 0.6658(2) 0.0304(7) Uani 1.000000 . .
H46 H 0.6307(3) 0.83069(17) 0.6968(2) 0.0365(8) Uiso 1.000000 R .
C1 C 0.2260(3) 0.93691(17) 0.62872(19) 0.0293(7) Uani 1.000000 . .
C21 C 0.2459(3) 0.60510(16) 0.53861(19) 0.0261(6) Uani 1.000000 . .
C12 C 0.0731(3) 0.6816(2) 0.4170(3) 0.0536(12) Uani 1.000000 . .
H12 H 0.0609(3) 0.6388(2) 0.4463(3) 0.0643(14) Uiso 1.000000 R .
C55 C 0.6635(3) 0.74986(19) 0.3222(2) 0.0331(7) Uani 1.000000 . .
H55 H 0.7168(3) 0.71961(19) 0.2976(2) 0.0397(9) Uiso 1.000000 R .
C44 C 0.7191(3) 0.99679(18) 0.6537(2) 0.0367(8) Uani 1.000000 . .
H44 H 0.7507(3) 1.03965(18) 0.6765(2) 0.0441(10) Uiso 1.000000 R .
C4 C 0.0261(4) 1.0222(2) 0.5986(2) 0.0444(9) Uani 1.000000 . .
H4 H -0.0407(4) 1.0505(2) 0.5887(2) 0.0533(11) Uiso 1.000000 R .
C66 C 0.5889(3) 0.64901(17) 0.61882(18) 0.0290(7) Uani 1.000000 . .
H66 H 0.5082(3) 0.64444(17) 0.61940(18) 0.0348(8) Uiso 1.000000 R .
C45 C 0.6948(3) 0.93559(18) 0.7000(2) 0.0358(8) Uani 1.000000 . .
H45 H 0.7107(3) 0.93725(18) 0.7538(2) 0.0430(9) Uiso 1.000000 R .
C23 C 0.1559(3) 0.48338(19) 0.5382(2) 0.0398(8) Uani 1.000000 . .
H23 H 0.1298(3) 0.44133(19) 0.5109(2) 0.0477(10) Uiso 1.000000 R .
C3 C 0.0218(3) 0.9458(2) 0.5921(2) 0.0391(8) Uani 1.000000 . .
H3 H -0.0487(3) 0.9231(2) 0.5779(2) 0.0469(10) Uiso 1.000000 R .
O1B O 0.406(2) 0.9443(15) 0.7294(17) 0.052(7) Uani 0.100000 . 2
Se1B Se 0.1504(6) 0.7921(3) 0.5983(4) 0.0268(13) Uani 0.100000 . 2
O2B O 0.385(2) 0.8406(14) 0.6635(13) 0.033(5) Uiso 0.100000 . 2
C7B C 0.337(5) 0.916(3) 0.691(4) 0.071(14) Uiso 0.100000 . 2


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
Pt1 Se1A 2.4301(4) . ?
Pt1 P2 2.2367(7) . ?
Pt1 P1 2.3035(7) . ?
Pt1 O2A 2.051(5) . ?
Pt1 Se1B 2.464(6) . ?
Pt1 O2B 1.96(2) . ?
Se1A C1 1.892(3) . ?
P2 C61 1.820(3) . ?
P2 C41 1.833(3) . ?
P2 C51 1.819(3) . ?
P1 C11 1.826(3) . ?
P1 C31 1.831(3) . ?
P1 C21 1.828(3) . ?
O2A C7A 1.286(5) . ?
O1A C7A 1.235(5) . ?
C61 C62 1.398(4) . ?
C61 C66 1.393(4) . ?
C62 H62 0.9300 . ?
C62 C63 1.384(4) . ?
C11 C16 1.384(4) . ?
C11 C12 1.379(5) . ?
C41 C42 1.384(4) . ?
C41 C46 1.391(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.379(5) . ?
C34 C33 1.378(5) . ?
C65 H65 0.9300 . ?
C65 C64 1.382(5) . ?
C65 C66 1.391(4) . ?
C51 C56 1.394(4) . ?
C51 C52 1.399(4) . ?
C26 H26 0.9300 . ?
C26 C25 1.389(5) . ?
C26 C21 1.385(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.363(6) . ?
C13 C12 1.386(5) . ?
C63 H63 0.9300 . ?
C63 C64 1.393(5) . ?
C7A C2 1.500(5) . ?
C16 H16 0.9300 . ?
C16 C15 1.389(5) . ?
C36 H36 0.9300 . ?
C36 C31 1.397(4) . ?
C36 C35 1.391(4) . ?
C42 H42 0.9300 . ?
C42 C43 1.391(4) . ?
C32 H32 0.9300 . ?
C32 C31 1.392(4) . ?
C32 C33 1.388(4) . ?
C64 H64 0.9300 . ?
C6 H6 0.9300 . ?
C6 C5 1.368(5) . ?
C6 C1 1.402(4) . ?
C35 H35 0.9300 . ?
C15 H15 0.9300 . ?
C15 C14 1.367(5) . ?
C53 H53 0.9300 . ?
C53 C54 1.388(5) . ?
C53 C52 1.381(5) . ?
C56 H56 0.9300 . ?
C56 C55 1.381(5) . ?
C22 H22 0.9300 . ?
C22 C21 1.398(4) . ?
C22 C23 1.391(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.375(5) . ?
C24 C23 1.375(5) . ?
C54 H54 0.9300 . ?
C54 C55 1.381(5) . ?
C5 H5 0.9300 . ?
C5 C4 1.384(5) . ?
C25 H25 0.9300 . ?
C43 H43 0.9300 . ?
C43 C44 1.370(5) . ?
C2 C1 1.407(5) . ?
C2 C3 1.402(5) . ?
C2 Se1B 1.995(7) . ?
C14 H14 0.9300 . ?
C52 H52 0.9300 . ?
C33 H33 0.9300 . ?
C46 H46 0.9300 . ?
C46 C45 1.390(4) . ?
C1 C7B 1.67(6) . ?
C12 H12 0.9300 . ?
C55 H55 0.9300 . ?
C44 H44 0.9300 . ?
C44 C45 1.388(5) . ?
C4 H4 0.9300 . ?
C4 C3 1.375(5) . ?
C66 H66 0.9300 . ?
C45 H45 0.9300 . ?
C23 H23 0.9300 . ?
C3 H3 0.9300 . ?
O1B C7B 1.13(6) . ?
O2B C7B 1.53(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Pt1 Se1A 92.15(2) . . ?
P1 Pt1 Se1A 166.96(2) . . ?
P1 Pt1 P2 100.11(3) . . ?
O2A Pt1 Se1A 88.08(14) . . ?
O2A Pt1 P2 177.32(16) . . ?
O2A Pt1 P1 79.88(14) . . ?
Se1B Pt1 Se1A 81.17(16) . . ?
Se1B Pt1 P2 172.85(15) . . ?
Se1B Pt1 P1 86.37(16) . . ?
Se1B Pt1 O2A 8.6(2) . . ?
O2B Pt1 Se1A 20.8(7) . . ?
O2B Pt1 P2 90.0(7) . . ?
O2B Pt1 P1 161.0(7) . . ?
O2B Pt1 O2A 89.3(7) . . ?
O2B Pt1 Se1B 84.7(7) . . ?
C1 Se1A Pt1 101.27(10) . . ?
C61 P2 Pt1 116.46(10) . . ?
C41 P2 Pt1 113.97(10) . . ?
C41 P2 C61 101.57(14) . . ?
C51 P2 Pt1 111.71(10) . . ?
C51 P2 C61 107.29(14) . . ?
C51 P2 C41 104.72(14) . . ?
C11 P1 Pt1 106.95(9) . . ?
C31 P1 Pt1 124.62(10) . . ?
C31 P1 C11 103.30(14) . . ?
C21 P1 Pt1 112.47(11) . . ?
C21 P1 C11 105.11(14) . . ?
C21 P1 C31 102.61(13) . . ?
C7A O2A Pt1 135.6(5) . . ?
C62 C61 P2 119.6(2) . . ?
C66 C61 P2 121.2(2) . . ?
C66 C61 C62 119.2(3) . . ?
H62 C62 C61 119.77(17) . . ?
C63 C62 C61 120.5(3) . . ?
C63 C62 H62 119.8(2) . . ?
C16 C11 P1 118.4(2) . . ?
C12 C11 P1 123.6(3) . . ?
C12 C11 C16 118.0(3) . . ?
C42 C41 P2 122.4(2) . . ?
C46 C41 P2 118.3(2) . . ?
C46 C41 C42 119.2(3) . . ?
C35 C34 H34 120.11(19) . . ?
C33 C34 H34 120.11(19) . . ?
C33 C34 C35 119.8(3) . . ?
C64 C65 H65 119.95(19) . . ?
C66 C65 H65 120.0(2) . . ?
C66 C65 C64 120.1(3) . . ?
C56 C51 P2 124.3(2) . . ?
C52 C51 P2 117.1(2) . . ?
C52 C51 C56 118.5(3) . . ?
C25 C26 H26 119.9(2) . . ?
C21 C26 H26 119.88(18) . . ?
C21 C26 C25 120.2(3) . . ?
C14 C13 H13 119.6(2) . . ?
C12 C13 H13 119.6(2) . . ?
C12 C13 C14 120.7(4) . . ?
H63 C63 C62 120.1(2) . . ?
C64 C63 C62 119.8(3) . . ?
C64 C63 H63 120.1(2) . . ?
O1A C7A O2A 119.9(5) . . ?
C2 C7A O2A 121.2(5) . . ?
C2 C7A O1A 118.8(4) . . ?
H16 C16 C11 119.56(19) . . ?
C15 C16 C11 120.9(3) . . ?
C15 C16 H16 119.6(2) . . ?
C31 C36 H36 119.96(18) . . ?
C35 C36 H36 120.0(2) . . ?
C35 C36 C31 120.1(3) . . ?
H42 C42 C41 119.81(19) . . ?
C43 C42 C41 120.4(3) . . ?
C43 C42 H42 119.8(2) . . ?
C31 C32 H32 119.96(18) . . ?
C33 C32 H32 120.0(2) . . ?
C33 C32 C31 120.1(3) . . ?
C63 C64 C65 120.2(3) . . ?
H64 C64 C65 119.89(19) . . ?
H64 C64 C63 119.9(2) . . ?
C5 C6 H6 119.3(2) . . ?
C1 C6 H6 119.3(2) . . ?
C1 C6 C5 121.4(3) . . ?
C36 C31 P1 118.6(2) . . ?
C32 C31 P1 122.3(2) . . ?
C32 C31 C36 119.1(3) . . ?
C36 C35 C34 120.3(3) . . ?
H35 C35 C34 119.83(19) . . ?
H35 C35 C36 119.8(2) . . ?
H15 C15 C16 119.9(2) . . ?
C14 C15 C16 120.2(3) . . ?
C14 C15 H15 119.9(2) . . ?
C54 C53 H53 120.0(2) . . ?
C52 C53 H53 120.0(2) . . ?
C52 C53 C54 120.1(3) . . ?
H56 C56 C51 119.79(19) . . ?
C55 C56 C51 120.4(3) . . ?
C55 C56 H56 119.8(2) . . ?
C21 C22 H22 119.95(19) . . ?
C23 C22 H22 119.9(2) . . ?
C23 C22 C21 120.1(3) . . ?
C25 C24 H24 120.1(2) . . ?
C23 C24 H24 120.1(2) . . ?
C23 C24 C25 119.9(3) . . ?
H54 C54 C53 120.2(2) . . ?
C55 C54 C53 119.6(3) . . ?
C55 C54 H54 120.2(2) . . ?
H5 C5 C6 120.0(2) . . ?
C4 C5 C6 120.0(3) . . ?
C4 C5 H5 120.0(2) . . ?
C24 C25 C26 120.6(3) . . ?
H25 C25 C26 119.7(2) . . ?
H25 C25 C24 119.7(2) . . ?
H43 C43 C42 119.9(2) . . ?
C44 C43 C42 120.2(3) . . ?
C44 C43 H43 119.90(19) . . ?
C1 C2 C7A 126.9(3) . . ?
C3 C2 C7A 115.0(3) . . ?
C3 C2 C1 118.0(3) . . ?
Se1B C2 C7A 19.0(2) . . ?
Se1B C2 C1 108.5(3) . . ?
Se1B C2 C3 133.5(3) . . ?
C15 C14 C13 119.5(4) . . ?
H14 C14 C13 120.3(2) . . ?
H14 C14 C15 120.3(2) . . ?
C53 C52 C51 120.7(3) . . ?
H52 C52 C51 119.64(19) . . ?
H52 C52 C53 119.6(2) . . ?
C32 C33 C34 120.7(3) . . ?
H33 C33 C34 119.67(19) . . ?
H33 C33 C32 119.7(2) . . ?
H46 C46 C41 119.89(17) . . ?
C45 C46 C41 120.2(3) . . ?
C45 C46 H46 119.9(2) . . ?
C6 C1 Se1A 114.5(3) . . ?
C2 C1 Se1A 126.3(2) . . ?
C2 C1 C6 119.2(3) . . ?
C7B C1 Se1A 28(2) . . ?
C7B C1 C6 100(2) . . ?
C7B C1 C2 134(2) . . ?
C26 C21 P1 120.5(2) . . ?
C22 C21 P1 120.5(2) . . ?
C22 C21 C26 118.9(3) . . ?
C13 C12 C11 120.6(4) . . ?
H12 C12 C11 119.7(2) . . ?
H12 C12 C13 119.7(2) . . ?
C54 C55 C56 120.7(3) . . ?
H55 C55 C56 119.7(2) . . ?
H55 C55 C54 119.7(2) . . ?
H44 C44 C43 119.93(19) . . ?
C45 C44 C43 120.1(3) . . ?
C45 C44 H44 119.9(2) . . ?
H4 C4 C5 120.2(2) . . ?
C3 C4 C5 119.7(4) . . ?
C3 C4 H4 120.2(2) . . ?
C65 C66 C61 120.2(3) . . ?
H66 C66 C61 119.91(19) . . ?
H66 C66 C65 119.9(2) . . ?
C44 C45 C46 119.8(3) . . ?
H45 C45 C46 120.1(2) . . ?
H45 C45 C44 120.1(2) . . ?
C24 C23 C22 120.3(3) . . ?
H23 C23 C22 119.9(2) . . ?
H23 C23 C24 119.9(2) . . ?
C4 C3 C2 121.9(3) . . ?
H3 C3 C2 119.1(2) . . ?
H3 C3 C4 119.1(2) . . ?
C2 Se1B Pt1 105.1(3) . . ?
C7B O2B Pt1 133(3) . . ?
O1B C7B C1 140(5) . . ?
O2B C7B C1 106(4) . . ?
O2B C7B O1B 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
Pt1 O2A C7A O1A 169.4(6) . . . . ?
Pt1 O2A C7A C2 -14.8(8) . . . . ?
Pt1 O2B C7B C1 12(2) . . . . ?
Pt1 O2B C7B O1B -149(5) . . . . ?
Se1A C1 C6 C5 -179.4(2) . . . . ?
Se1A C1 C2 C7A 2.1(4) . . . . ?
Se1A C1 C2 C3 178.7(3) . . . . ?
Se1A C1 C2 Se1B -3.3(3) . . . . ?
Se1A C1 C7B O1B 123(4) . . . . ?
Se1A C1 C7B O2B -28(5) . . . . ?
P2 C61 C62 C63 179.1(3) . . . . ?
P2 C61 C66 C65 -179.5(2) . . . . ?
P2 C41 C42 C43 175.8(3) . . . . ?
P2 C41 C46 C45 -175.4(2) . . . . ?
P2 C51 C56 C55 177.3(3) . . . . ?
P2 C51 C52 C53 -177.7(2) . . . . ?
P1 C11 C16 C15 174.6(3) . . . . ?
P1 C11 C12 C13 -175.4(4) . . . . ?
P1 C31 C36 C35 179.5(2) . . . . ?
P1 C31 C32 C33 -179.3(2) . . . . ?
P1 C21 C26 C25 174.5(3) . . . . ?
P1 C21 C22 C23 -174.1(3) . . . . ?
O2A C7A C2 C1 -19.4(7) . . . . ?
O2A C7A C2 C3 163.9(5) . . . . ?
O2A C7A C2 Se1B -3.6(8) . . . . ?
O1A C7A C2 C1 156.4(3) . . . . ?
O1A C7A C2 C3 -20.3(4) . . . . ?
O1A C7A C2 Se1B 172.2(14) . . . . ?
C61 C62 C63 C64 -0.3(4) . . . . ?
C61 C66 C65 C64 1.3(4) . . . . ?
C62 C63 C64 C65 0.0(4) . . . . ?
C11 C16 C15 C14 0.7(4) . . . . ?
C11 C12 C13 C14 1.1(5) . . . . ?
C41 C42 C43 C44 -0.8(4) . . . . ?
C41 C46 C45 C44 -0.4(4) . . . . ?
C34 C35 C36 C31 -0.1(4) . . . . ?
C34 C33 C32 C31 -0.3(4) . . . . ?
C51 C56 C55 C54 0.1(4) . . . . ?
C51 C52 C53 C54 0.4(4) . . . . ?
C26 C25 C24 C23 1.1(4) . . . . ?
C26 C21 C22 C23 2.3(4) . . . . ?
C13 C14 C15 C16 2.5(5) . . . . ?
C7A C2 C1 C6 -177.3(4) . . . . ?
C7A C2 C1 C7B -33(3) . . . . ?
C7A C2 C3 C4 177.8(3) . . . . ?
C36 C31 C32 C33 0.3(3) . . . . ?
C42 C43 C44 C45 1.2(4) . . . . ?
C6 C5 C4 C3 -0.5(4) . . . . ?
C6 C1 C2 C3 -0.7(4) . . . . ?
C6 C1 C2 Se1B 177.3(4) . . . . ?
C6 C1 C7B O1B -2(3) . . . . ?
C6 C1 C7B O2B -154(2) . . . . ?
C53 C54 C55 C56 1.1(4) . . . . ?
C22 C23 C24 C25 -0.8(4) . . . . ?
C5 C4 C3 C2 -0.2(4) . . . . ?
C43 C44 C45 C46 -0.6(4) . . . . ?
C2 C1 C7B O1B -151(5) . . . . ?
C2 C1 C7B O2B 58(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 2.365
_oxdiff_exptl_absorpt_empirical_full_min 0.629
####################################################################### 
# 
# 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_Crystal323
_database_code_depnum_ccdc_archive 'CCDC 2211291'
loop_
_audit_author_name
_audit_author_address
'Graham Saunders'
;University of Waikato
New Zealand
;
_audit_update_record             
;
2022-10-05 deposited with the CCDC.	2024-04-03 downloaded from the CCDC.
;
_audit_creation_date             2022-01-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_chemical_formula_moiety         'C34 H36 O4 Ru2 Se2'
_chemical_formula_sum            'C34 H36 O4 Ru2 Se2'
_chemical_formula_weight         868.711
_chemical_oxdiff_formula         C43H36SeO2RuP
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Se -0.79210 1.18296 17.00060 5.81960 3.97310 4.35430 2.40980 0.27260 15.23720
43.81630 2.84089994431
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Ru 0.07491 3.26787 19.26740 12.91820 4.86337 1.56756 0.80852 8.43467 24.79970
94.29280 5.37873983383
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   9.5935(3)
_cell_length_b                   12.8922(3)
_cell_length_c                   12.4357(5)
_cell_angle_alpha                90
_cell_angle_beta                 106.070(3)
_cell_angle_gamma                90
_cell_volume                     1477.97(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4558
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      73.2710
_cell_measurement_theta_min      3.3980
_exptl_absorpt_coefficient_mu    11.408
_exptl_absorpt_correction_T_max  0.959
_exptl_absorpt_correction_T_min  0.790
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.952
_exptl_crystal_description       block
_exptl_crystal_F_000             855.297
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
6 0 -1 0.0531
0 5 -6 0.0336
-6 1 0 0.0523
-2 -3 8 0.0186
0 8 3 0.0486
2 2 -8 0.0527
0 -6 -5 0.0344

_exptl_crystal_size_max          0.123
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.07
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
6.1516 0.0514 -0.9971 -0.8858 0.4220 -0.1931
0.3902 4.9242 -6.3849 0.2273 -0.1070 -0.9679
-6.0122 0.5543 0.1980 0.9005 -0.4289 0.0713
-1.8632 -2.8757 7.5664 -0.1407 -0.2325 0.9624
0.4820 7.6062 3.0171 -0.5065 -0.8272 -0.2434
1.7899 1.9798 -7.8358 0.1971 0.3246 -0.9251
0.1561 -6.1813 -5.2894 0.5199 0.8499 -0.0858

_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_Laue_measured_fraction_full 0.9970
_diffrn_reflns_Laue_measured_fraction_max 0.9739
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8600
_diffrn_reflns_point_group_measured_fraction_full 0.9970
_diffrn_reflns_point_group_measured_fraction_max 0.9739
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         73.97
_diffrn_reflns_theta_min         4.80
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.7110
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.9970
_diffrn_measured_fraction_theta_max 0.9739
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00  34.00   1.00    1.00    --  -40.05  38.00 -60.00   99
  2  ω     18.00 114.00   1.00    1.00    --   40.05  38.00 150.00   96
  3  ω     35.00 132.00   1.00    1.00    --  106.89 -45.00-180.00   97
  4  ω     69.00 158.00   1.00    1.00    --  106.89  15.00 150.00   89
  5  ω     35.00 121.00   1.00    1.00    --  106.89-125.00 120.00   86
  6  ω     50.00 136.00   1.00    1.00    --  106.89 -61.00  60.00   86
  7  ω      7.00 116.00   1.00    1.00    --   40.05  77.00-120.00  109
  8  ω     16.00 114.00   1.00    1.00    --   40.05  38.00  30.00   98
  9  ω     19.00 158.00   1.00    1.00    --  106.89   0.00 -60.00  139
 10  ω     73.00 106.00   1.00    1.00    --  106.89 125.00 120.00   33
 11  ω     54.00 158.00   1.00    1.00    --  106.89  15.00  30.00  104
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1547728000
_diffrn_orient_matrix_UB_12      -0.0297958000
_diffrn_orient_matrix_UB_13      -0.0680355000
_diffrn_orient_matrix_UB_21      0.0611369000
_diffrn_orient_matrix_UB_22      -0.0924651000
_diffrn_orient_matrix_UB_23      -0.0508208000
_diffrn_orient_matrix_UB_31      -0.0150748000
_diffrn_orient_matrix_UB_32      -0.0695387000
_diffrn_orient_matrix_UB_33      0.0970464000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                2683
_reflns_number_total             2912
_reflns_odcompleteness_completeness 99.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.1676
_refine_diff_density_min         -0.9076
_refine_diff_density_rms         0.1164
_refine_ls_d_res_high            0.8021
_refine_ls_d_res_low             9.2186
_refine_ls_goodness_of_fit_ref   1.0387
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    30
_refine_ls_number_parameters     193
_refine_ls_number_reflns         2912
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0245
_refine_ls_restrained_S_all      1.0387
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0297P)²+3.4439P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0611
_refine_ls_wR_factor_ref         0.0637
_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 Ternary CH refined with riding coordinates:
 C15(H15)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C12(H12), C5(H5), C4(H4), C6(H6), C11(H11), C3(H3), C9(H9)
2.c Idealised Me refined as rotating group:
 C17(H17a,H17b,H17c), C16(H16a,H16b,H16c), C14(H14a,H14b,H14c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
Ru1 Ru 0.40921(2) 0.578746(17) 0.589732(19) 0.01338(8) Uani 1.000000 .
O2 O 0.6140(2) 0.55497(18) 0.70300(18) 0.0188(5) Uani 1.000000 .
O1 O 0.8444(3) 0.5107(2) 0.7569(2) 0.0315(6) Uani 1.000000 .
C17 C 0.2320(4) 0.9116(2) 0.4954(3) 0.0219(7) Uani 1.000000 .
H17a H 0.1515(10) 0.8797(7) 0.4420(16) 0.0328(10) Uiso 1.000000 GR
H17b H 0.2037(18) 0.9302(16) 0.5611(5) 0.0328(10) Uiso 1.000000 GR
H17c H 0.2611(9) 0.9727(9) 0.463(2) 0.0328(10) Uiso 1.000000 GR
C8 C 0.3004(3) 0.6138(2) 0.7218(3) 0.0165(6) Uani 1.000000 .
H8 H 0.3285(3) 0.5977(2) 0.7976(3) 0.0198(7) Uiso 1.000000 R
C12 C 0.1756(3) 0.5697(3) 0.5298(3) 0.0193(7) Uani 1.000000 .
H12 H 0.1208(3) 0.5233(3) 0.4778(3) 0.0232(8) Uiso 1.000000 R
C1 C 0.7068(3) 0.6799(2) 0.5251(3) 0.0165(6) Uani 1.000000 .
C10 C 0.3099(3) 0.7358(2) 0.5699(3) 0.0183(6) Uani 1.000000 .
C13 C 0.2101(3) 0.5454(3) 0.6463(3) 0.0188(6) Uani 1.000000 .
C5 C 0.8743(4) 0.8181(3) 0.5226(3) 0.0258(7) Uani 1.000000 .
H5 H 0.9024(4) 0.8741(3) 0.4862(3) 0.0309(9) Uiso 1.000000 R
C4 C 0.9561(4) 0.7910(3) 0.6288(3) 0.0268(8) Uani 1.000000 .
H4 H 1.0398(4) 0.8278(3) 0.6636(3) 0.0321(9) Uiso 1.000000 R
C15 C 0.3602(4) 0.8344(3) 0.5276(3) 0.0212(7) Uani 1.000000 .
H15 H 0.3866(4) 0.8172(3) 0.4590(3) 0.0254(8) Uiso 1.000000 R
C16 C 0.4924(4) 0.8823(3) 0.6084(3) 0.0243(7) Uani 1.000000 .
H16a H 0.5315(17) 0.9351(14) 0.5707(7) 0.0364(11) Uiso 1.000000 GR
H16b H 0.4652(7) 0.9124(18) 0.6702(11) 0.0364(11) Uiso 1.000000 GR
H16c H 0.5644(12) 0.8296(5) 0.6355(17) 0.0364(11) Uiso 1.000000 GR
C6 C 0.7515(4) 0.7629(3) 0.4702(3) 0.0223(7) Uani 1.000000 .
H6 H 0.6981(4) 0.7808(3) 0.3981(3) 0.0268(8) Uiso 1.000000 R
C7 C 0.7463(3) 0.5649(3) 0.7004(3) 0.0183(6) Uani 1.000000 .
C11 C 0.2234(3) 0.6631(2) 0.4925(3) 0.0177(6) Uani 1.000000 .
H11 H 0.1983(3) 0.6777(2) 0.4163(3) 0.0212(8) Uiso 1.000000 R
C3 C 0.9121(3) 0.7083(3) 0.6832(3) 0.0225(7) Uani 1.000000 .
H3 H 0.9676(3) 0.6898(3) 0.7546(3) 0.0270(8) Uiso 1.000000 R
C2 C 0.7863(3) 0.6523(2) 0.6328(3) 0.0183(6) Uani 1.000000 .
C9 C 0.3502(3) 0.7079(2) 0.6842(3) 0.0184(6) Uani 1.000000 .
H9 H 0.4105(3) 0.7518(2) 0.7362(3) 0.0221(8) Uiso 1.000000 R
C14 C 0.1559(3) 0.4476(3) 0.6871(3) 0.0212(7) Uani 1.000000 .
H14a H 0.142(3) 0.3952(7) 0.6303(9) 0.0319(10) Uiso 1.000000 GR
H14b H 0.2258(13) 0.4239(11) 0.7537(12) 0.0319(10) Uiso 1.000000 GR
H14c H 0.0655(14) 0.4613(5) 0.703(2) 0.0319(10) Uiso 1.000000 GR
Se1 Se 0.46497(3) 0.39263(2) 0.55773(3) 0.01450(9) Uani 1.000000 .


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
Ru1 O2 2.099(2) . ?
Ru1 C8 2.222(3) . ?
Ru1 C12 2.161(3) . ?
Ru1 C10 2.222(3) . ?
Ru1 C13 2.252(3) . ?
Ru1 C11 2.152(3) . ?
Ru1 C9 2.201(3) . ?
Ru1 Se1 2.5139(4) . ?
Ru1 Se1 2.4862(4) 3_666 ?
O2 C7 1.286(4) . ?
O1 C7 1.226(4) . ?
C17 H17a 0.9600 . ?
C17 H17b 0.9600 . ?
C17 H17c 0.9600 . ?
C17 C15 1.547(4) . ?
C8 H8 0.9300 . ?
C8 C13 1.400(4) . ?
C8 C9 1.429(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.429(5) . ?
C12 C11 1.413(5) . ?
C1 C6 1.400(4) . ?
C1 C2 1.392(5) . ?
C1 Se1 1.926(3) 3_666 ?
C10 C15 1.506(4) . ?
C10 C11 1.432(5) . ?
C10 C9 1.412(5) . ?
C13 C14 1.504(4) . ?
C5 H5 0.9300 . ?
C5 C4 1.382(6) . ?
C5 C6 1.376(5) . ?
C4 H4 0.9300 . ?
C4 C3 1.389(5) . ?
C15 H15 0.9800 . ?
C15 C16 1.515(5) . ?
C16 H16a 0.9600 . ?
C16 H16b 0.9600 . ?
C16 H16c 0.9600 . ?
C6 H6 0.9300 . ?
C7 C2 1.517(4) . ?
C11 H11 0.9300 . ?
C3 H3 0.9300 . ?
C3 C2 1.397(5) . ?
C9 H9 0.9300 . ?
C14 H14a 0.9600 . ?
C14 H14b 0.9600 . ?
C14 H14c 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
C8 Ru1 O2 94.45(10) . . ?
C12 Ru1 O2 155.85(11) . . ?
C12 Ru1 C8 67.12(12) . . ?
C10 Ru1 O2 120.03(11) . . ?
C10 Ru1 C8 67.77(12) . . ?
C10 Ru1 C12 68.83(12) . . ?
C13 Ru1 O2 118.66(10) . . ?
C13 Ru1 C8 36.45(12) . . ?
C13 Ru1 C12 37.71(12) . . ?
C13 Ru1 C10 80.43(12) . . ?
C11 Ru1 O2 157.95(11) . . ?
C11 Ru1 C8 80.04(12) . . ?
C11 Ru1 C12 38.25(12) . . ?
C11 Ru1 C10 38.18(12) . . ?
C11 Ru1 C13 68.28(12) . . ?
C9 Ru1 O2 94.79(11) . . ?
C9 Ru1 C8 37.70(11) . . ?
C9 Ru1 C12 80.19(12) . . ?
C9 Ru1 C10 37.23(12) . . ?
C9 Ru1 C13 67.17(12) . . ?
C9 Ru1 C11 67.79(12) . . ?
Se1 Ru1 O2 76.48(6) . . ?
Se1 Ru1 O2 87.79(6) 3_666 . ?
Se1 Ru1 C8 118.37(8) . . ?
Se1 Ru1 C8 159.72(8) 3_666 . ?
Se1 Ru1 C12 98.02(9) . . ?
Se1 Ru1 C12 115.01(9) 3_666 . ?
Se1 Ru1 C10 162.86(9) . . ?
Se1 Ru1 C10 93.67(8) 3_666 . ?
Se1 Ru1 C13 95.92(8) . . ?
Se1 Ru1 C13 152.33(9) 3_666 . ?
Se1 Ru1 C11 124.96(9) . . ?
Se1 Ru1 C11 90.35(9) 3_666 . ?
Se1 Ru1 C9 122.05(8) 3_666 . ?
Se1 Ru1 C9 154.73(9) . . ?
C7 O2 Ru1 135.7(2) . . ?
H17b C17 H17a 109.5 . . ?
H17c C17 H17a 109.5 . . ?
H17c C17 H17b 109.5 . . ?
C15 C17 H17a 109.5 . . ?
C15 C17 H17b 109.5 . . ?
C15 C17 H17c 109.5 . . ?
H8 C8 Ru1 129.85(8) . . ?
C13 C8 Ru1 72.95(18) . . ?
C13 C8 H8 119.43(19) . . ?
C9 C8 Ru1 70.34(17) . . ?
C9 C8 H8 119.43(18) . . ?
C9 C8 C13 121.1(3) . . ?
H12 C12 Ru1 127.40(9) . . ?
C13 C12 Ru1 74.63(18) . . ?
C13 C12 H12 119.50(19) . . ?
C11 C12 Ru1 70.54(17) . . ?
C11 C12 H12 119.50(19) . . ?
C11 C12 C13 121.0(3) . . ?
C2 C1 C6 120.3(3) . . ?
Se1 C1 C6 116.3(2) 3_666 . ?
Se1 C1 C2 123.4(2) 3_666 . ?
C15 C10 Ru1 129.7(2) . . ?
C11 C10 Ru1 68.26(17) . . ?
C11 C10 C15 119.9(3) . . ?
C9 C10 Ru1 70.57(18) . . ?
C9 C10 C15 122.8(3) . . ?
C9 C10 C11 117.2(3) . . ?
C8 C13 Ru1 70.60(17) . . ?
C12 C13 Ru1 67.66(17) . . ?
C12 C13 C8 117.9(3) . . ?
C14 C13 Ru1 131.9(2) . . ?
C14 C13 C8 120.7(3) . . ?
C14 C13 C12 121.4(3) . . ?
C4 C5 H5 119.8(2) . . ?
C6 C5 H5 119.8(2) . . ?
C6 C5 C4 120.4(3) . . ?
H4 C4 C5 120.3(2) . . ?
C3 C4 C5 119.4(3) . . ?
C3 C4 H4 120.3(2) . . ?
C10 C15 C17 108.9(3) . . ?
H15 C15 C17 107.40(18) . . ?
H15 C15 C10 107.40(18) . . ?
C16 C15 C17 111.7(3) . . ?
C16 C15 C10 113.7(3) . . ?
C16 C15 H15 107.40(19) . . ?
H16a C16 C15 109.5 . . ?
H16b C16 C15 109.5 . . ?
H16b C16 H16a 109.5 . . ?
H16c C16 C15 109.5 . . ?
H16c C16 H16a 109.5 . . ?
H16c C16 H16b 109.5 . . ?
C5 C6 C1 120.2(3) . . ?
H6 C6 C1 119.9(2) . . ?
H6 C6 C5 119.9(2) . . ?
O1 C7 O2 122.4(3) . . ?
C2 C7 O2 119.4(3) . . ?
C2 C7 O1 118.0(3) . . ?
C12 C11 Ru1 71.21(17) . . ?
C10 C11 Ru1 73.56(17) . . ?
C10 C11 C12 121.1(3) . . ?
H11 C11 Ru1 127.99(9) . . ?
H11 C11 C12 119.44(19) . . ?
H11 C11 C10 119.44(18) . . ?
H3 C3 C4 119.4(2) . . ?
C2 C3 C4 121.2(3) . . ?
C2 C3 H3 119.4(2) . . ?
C7 C2 C1 124.5(3) . . ?
C3 C2 C1 118.4(3) . . ?
C3 C2 C7 117.1(3) . . ?
C8 C9 Ru1 71.96(18) . . ?
C10 C9 Ru1 72.20(18) . . ?
C10 C9 C8 121.4(3) . . ?
H9 C9 Ru1 128.96(8) . . ?
H9 C9 C8 119.30(18) . . ?
H9 C9 C10 119.30(19) . . ?
H14a C14 C13 109.5 . . ?
H14b C14 C13 109.5 . . ?
H14b C14 H14a 109.5 . . ?
H14c C14 C13 109.5 . . ?
H14c C14 H14a 109.5 . . ?
H14c C14 H14b 109.5 . . ?
C1 Se1 Ru1 101.28(9) 3_666 3_666 ?
C1 Se1 Ru1 111.08(9) 3_666 . ?

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
Ru1 O2 C7 O1 -150.4(3) . . . . ?
Ru1 O2 C7 C2 35.0(3) . . . . ?
Ru1 C8 C13 C12 -50.0(2) . . . . ?
Ru1 C8 C13 C14 127.87(16) . . . . ?
Ru1 C8 C9 C10 54.9(2) . . . . ?
Ru1 C12 C13 C8 51.4(2) . . . . ?
Ru1 C12 C13 C14 -126.49(16) . . . . ?
Ru1 C12 C11 C10 -56.3(2) . . . . ?
Ru1 C10 C15 C17 162.4(3) . . . . ?
Ru1 C10 C15 C16 -72.3(3) . . . . ?
Ru1 C10 C11 C12 55.2(2) . . . . ?
Ru1 C10 C9 C8 -54.8(2) . . . . ?
Ru1 C13 C8 C9 53.4(2) . . . . ?
Ru1 C13 C12 C11 -55.4(2) . . . . ?
Ru1 C11 C12 C13 57.3(2) . . . . ?
Ru1 C11 C10 C15 124.30(16) . . . . ?
Ru1 C11 C10 C9 -52.6(2) . . . . ?
Ru1 C9 C8 C13 -54.6(2) . . . . ?
Ru1 C9 C10 C15 -125.31(17) . . . . ?
Ru1 C9 C10 C11 51.45(19) . . . . ?
O2 C7 C2 C1 -44.6(4) . . . . ?
O2 C7 C2 C3 135.5(3) . . . . ?
O1 C7 C2 C1 140.4(3) . . . . ?
O1 C7 C2 C3 -39.4(4) . . . . ?
C17 C15 C10 C11 76.9(3) . . . . ?
C17 C15 C10 C9 -106.4(3) . . . . ?
C8 C13 C12 C11 -4.0(3) . . . . ?
C8 C9 C10 C15 179.9(3) . . . . ?
C8 C9 C10 C11 -3.3(3) . . . . ?
C12 C11 C10 C15 179.5(3) . . . . ?
C12 C11 C10 C9 2.7(3) . . . . ?
C1 C6 C5 C4 1.2(4) . . . . ?
C1 C2 C3 C4 1.4(4) . . . . ?
C5 C4 C3 C2 -0.4(4) . . . . ?
C4 C3 C2 C7 -178.7(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 1.785
_oxdiff_exptl_absorpt_empirical_full_min 0.760
####################################################################### 
# 
# 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_Crystal330
_database_code_depnum_ccdc_archive 'CCDC 2211293'
loop_
_audit_author_name
_audit_author_address
'Graham Saunders'
;University of Waikato
New Zealand
;
_audit_update_record             
;
2022-10-05 deposited with the CCDC.	2024-04-03 downloaded from the CCDC.
;
_audit_creation_date             2020-10-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_chemical_formula_moiety         'C34 H38 O4 Rh2 Se2'
_chemical_formula_sum            'C34 H38 O4 Rh2 Se2'
_chemical_formula_weight         874.408
_chemical_oxdiff_formula         C36H45Rh2O4Se2
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Rh 0.12046 3.64405 19.29570 14.35010 4.73425 1.28918 0.75154 8.21758 25.87490
98.60620 5.32800006866
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Se -0.79210 1.18296 17.00060 5.81960 3.97310 4.35430 2.40980 0.27260 15.23720
43.81630 2.84089994431
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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 2ybc (x-z,y,z)'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   11.24520(15)
_cell_length_b                   10.02131(11)
_cell_length_c                   14.11953(18)
_cell_angle_alpha                90
_cell_angle_beta                 99.2080(13)
_cell_angle_gamma                90
_cell_volume                     1570.65(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8367
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      74.0230
_cell_measurement_theta_min      4.6660
_exptl_absorpt_coefficient_mu    11.446
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.724
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.849
_exptl_crystal_description       block
_exptl_crystal_F_000             863.590
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-6 1 -4 0.0368
0 -6 -2 0.0553
6 -1 4 0.0316
0 6 2 0.0720
-7 2 3 0.0450
1 1 -9 0.0118
6 -1 -6 0.0109
-1 -1 9 0.0109

_exptl_crystal_size_max          0.144
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.023
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-5.5775 1.2673 -4.4437 -0.1110 0.2019 0.9731
-0.2534 -6.3101 -2.1270 -0.4630 0.8520 -0.2444
5.5714 -1.3677 4.4081 0.1036 -0.1882 -0.9767
0.3056 6.2988 2.1687 0.4641 -0.8540 0.2353
-6.7864 1.9938 3.2238 -0.5466 -0.4665 0.6954
0.6474 1.3110 -8.9523 0.6358 0.5446 0.5470
6.2356 -1.3828 -5.5488 0.6769 0.5782 -0.4555
-1.4874 -1.0104 9.0413 -0.6825 -0.5844 -0.4389

_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_Laue_measured_fraction_full 0.9982
_diffrn_reflns_Laue_measured_fraction_max 0.9821
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15243
_diffrn_reflns_point_group_measured_fraction_full 0.9982
_diffrn_reflns_point_group_measured_fraction_max 0.9821
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         74.01
_diffrn_reflns_theta_min         4.68
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.7110
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.9982
_diffrn_measured_fraction_theta_max 0.9821
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     17.00 106.00   1.00    1.00    --   40.55  38.00-150.00   89
  2  ω      4.00  96.00   1.00    1.00    --   40.55-125.00  60.00   92
  3  ω     35.00 134.00   1.00    1.22    --  106.89 -61.00  60.00   99
  4  ω     79.00 155.00   1.00    1.22    --  106.89  30.00 -60.00   76
  5  ω     75.00 158.00   1.00    1.22    --  106.89  77.00-150.00   83
  6  ω    110.00 158.00   1.00    1.22    --  106.89  30.00 150.00   48
  7  ω     80.00 106.00   1.00    1.22    --  106.89  30.00 150.00   26
  8  ω     12.00 114.00   1.00    1.00    --   40.55  57.00  60.00  102
  9  ω     12.00 114.00   1.00    1.00    --   40.55  57.00 -60.00  102
 10  ω     73.00 158.00   1.00    1.22    --  106.89 125.00  30.00   85
 11  ω     34.00 121.00   1.00    1.22    --  106.89-125.00  60.00   87
 12  ω     74.00 158.00   1.00    1.22    --  106.89  77.00  90.00   84
 13  ω     78.00 158.00   1.00    1.22    --  106.89  61.00   0.00   80
 14  ω    -32.00  69.00   1.00    1.00    --   40.55 -57.00 150.00  101
 15  ω      8.00 117.00   1.00    1.00    --   40.55  77.00  90.00  109
 16  ω     78.00 158.00   1.00    1.22    --  106.89  61.00-180.00   80
 17  ω     74.00 158.00   1.00    1.22    --  106.89  77.00 -60.00   84
 18  ω     74.00 158.00   1.00    1.22    --  106.89  77.00  30.00   84
 19  ω     31.00 139.00   1.00    1.22    --  106.89 -77.00-150.00  108
 20  ω      8.00  68.00   1.00    1.00    --   40.55  77.00-120.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0814875000
_diffrn_orient_matrix_UB_12      0.0877312000
_diffrn_orient_matrix_UB_13      -0.0522797000
_diffrn_orient_matrix_UB_21      0.0001894000
_diffrn_orient_matrix_UB_22      -0.1091396000
_diffrn_orient_matrix_UB_23      -0.0768005000
_diffrn_orient_matrix_UB_31      -0.1123049000
_diffrn_orient_matrix_UB_32      0.0634377000
_diffrn_orient_matrix_UB_33      -0.0599329000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -13
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              17
_reflns_limit_l_min              -9
_reflns_number_gt                2842
_reflns_number_total             3131
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.7055
_refine_diff_density_min         -1.0500
_refine_diff_density_rms         0.1801
_refine_ls_d_res_high            0.8019
_refine_ls_d_res_low             9.4512
_refine_ls_goodness_of_fit_ref   1.0342
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    28
_refine_ls_number_parameters     195
_refine_ls_number_reflns         3131
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0235
_refine_ls_restrained_S_all      1.0342
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0223P)²+1.0168P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0510
_refine_ls_wR_factor_ref         0.0532
_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:
 C6(H6), C3(H3), C5(H5), C4(H4)
2.b Idealised Me refined as rotating group:
 C17(H17a,H17b,H17c), C14(H14a,H14b,H14c), C15(H15a,H15b,H15c), C13(H13a,H13b,
 H13c), C16(H16a,H16b,H16c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
Rh1 Rh 0.105512(18) 0.568945(18) 0.425707(13) 0.01180(6) Uani 1.000000 .
Se1 Se 0.10753(3) 0.51343(3) 0.595790(19) 0.01293(8) Uani 1.000000 .
O2 O 0.11936(18) 0.36438(18) 0.39712(13) 0.0173(4) Uani 1.000000 .
O1 O 0.1482(2) 0.14825(19) 0.41503(15) 0.0257(5) Uani 1.000000 .
C12 C 0.1338(3) 0.6773(3) 0.2976(2) 0.0182(6) Uani 1.000000 .
C6 C 0.3069(3) 0.3793(3) 0.6980(2) 0.0193(6) Uani 1.000000 .
H6 H 0.2951(3) 0.4425(3) 0.7438(2) 0.0231(7) Uiso 1.000000 R
C7 C 0.1642(2) 0.2629(3) 0.44563(19) 0.0156(5) Uani 1.000000 .
C10 C 0.1728(3) 0.7690(3) 0.4502(2) 0.0204(6) Uani 1.000000 .
C2 C 0.2455(2) 0.2811(3) 0.5411(2) 0.0157(5) Uani 1.000000 .
C11 C 0.0887(3) 0.7668(3) 0.3635(2) 0.0186(6) Uani 1.000000 .
C17 C 0.0790(3) 0.6516(3) 0.1962(2) 0.0257(7) Uani 1.000000 .
H17a H 0.1094(15) 0.5691(11) 0.1752(5) 0.0385(10) Uiso 1.000000 GR
H17b H -0.0070(3) 0.646(2) 0.1916(3) 0.0385(10) Uiso 1.000000 GR
H17c H 0.0992(17) 0.7231(11) 0.1565(3) 0.0385(10) Uiso 1.000000 GR
C3 C 0.3399(3) 0.1903(3) 0.5634(2) 0.0204(6) Uani 1.000000 .
H3 H 0.3509(3) 0.1249(3) 0.5188(2) 0.0245(7) Uiso 1.000000 R
C9 C 0.2715(3) 0.6804(3) 0.4389(2) 0.0193(6) Uani 1.000000 .
C5 C 0.4011(3) 0.2897(3) 0.7182(2) 0.0238(6) Uani 1.000000 .
H5 H 0.4526(3) 0.2930(3) 0.7767(2) 0.0286(8) Uiso 1.000000 R
C14 C 0.3801(3) 0.6544(4) 0.5118(2) 0.0324(8) Uani 1.000000 .
H14a H 0.3598(6) 0.664(2) 0.5749(2) 0.0486(12) Uiso 1.000000 GR
H14b H 0.4083(13) 0.5653(9) 0.5040(11) 0.0486(12) Uiso 1.000000 GR
H14c H 0.4422(8) 0.7170(16) 0.5034(11) 0.0486(12) Uiso 1.000000 GR
C1 C 0.2293(2) 0.3770(3) 0.61059(19) 0.0152(5) Uani 1.000000 .
C8 C 0.2467(3) 0.6263(3) 0.3441(2) 0.0182(6) Uani 1.000000 .
C15 C 0.1641(3) 0.8542(3) 0.5359(2) 0.0297(8) Uani 1.000000 .
H15a H 0.0815(4) 0.860(2) 0.5450(10) 0.0446(11) Uiso 1.000000 GR
H15b H 0.2111(17) 0.8151(13) 0.5918(4) 0.0446(11) Uiso 1.000000 GR
H15c H 0.194(2) 0.9419(7) 0.5259(7) 0.0446(11) Uiso 1.000000 GR
C13 C 0.3212(3) 0.5267(3) 0.3017(2) 0.0280(7) Uani 1.000000 .
H13a H 0.3898(12) 0.5029(18) 0.3482(6) 0.0420(11) Uiso 1.000000 GR
H13b H 0.2739(7) 0.4485(10) 0.2832(16) 0.0420(11) Uiso 1.000000 GR
H13c H 0.3480(18) 0.5645(9) 0.2463(10) 0.0420(11) Uiso 1.000000 GR
C4 C 0.4176(3) 0.1948(3) 0.6499(2) 0.0267(7) Uani 1.000000 .
H4 H 0.4809(3) 0.1343(3) 0.6623(2) 0.0320(8) Uiso 1.000000 R
C16 C -0.0214(3) 0.8519(3) 0.3424(3) 0.0294(8) Uani 1.000000 .
H16a H -0.0782(9) 0.8107(12) 0.2931(12) 0.0442(11) Uiso 1.000000 GR
H16b H -0.0570(13) 0.862(2) 0.3995(5) 0.0442(11) Uiso 1.000000 GR
H16c H 0.0003(4) 0.9382(9) 0.3211(17) 0.0442(11) Uiso 1.000000 GR


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 Se1 2.5060(3) 3_566 ?
Rh1 Se1 2.4617(3) . ?
Rh1 O2 2.1000(18) . ?
Rh1 C12 2.176(3) . ?
Rh1 C10 2.151(3) . ?
Rh1 C11 2.164(3) . ?
Rh1 C9 2.157(3) . ?
Rh1 C8 2.183(2) . ?
Se1 C1 1.923(3) . ?
O2 C7 1.283(3) . ?
O1 C7 1.231(3) . ?
C12 C11 1.442(4) . ?
C12 C17 1.487(4) . ?
C12 C8 1.427(4) . ?
C6 H6 0.9300 . ?
C6 C5 1.383(4) . ?
C6 C1 1.393(4) . ?
C7 C2 1.514(4) . ?
C10 C11 1.423(4) . ?
C10 C9 1.450(4) . ?
C10 C15 1.497(4) . ?
C2 C3 1.395(4) . ?
C2 C1 1.406(4) . ?
C11 C16 1.494(4) . ?
C17 H17a 0.9600 . ?
C17 H17b 0.9600 . ?
C17 H17c 0.9600 . ?
C3 H3 0.9300 . ?
C3 C4 1.385(5) . ?
C9 C14 1.489(4) . ?
C9 C8 1.430(4) . ?
C5 H5 0.9300 . ?
C5 C4 1.388(5) . ?
C14 H14a 0.9600 . ?
C14 H14b 0.9600 . ?
C14 H14c 0.9600 . ?
C8 C13 1.489(4) . ?
C15 H15a 0.9600 . ?
C15 H15b 0.9600 . ?
C15 H15c 0.9600 . ?
C13 H13a 0.9600 . ?
C13 H13b 0.9600 . ?
C13 H13c 0.9600 . ?
C4 H4 0.9300 . ?
C16 H16a 0.9600 . ?
C16 H16b 0.9600 . ?
C16 H16c 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
O2 Rh1 Se1 88.71(5) . . ?
O2 Rh1 Se1 75.76(5) . 3_566 ?
C12 Rh1 Se1 109.13(8) . 3_566 ?
C12 Rh1 Se1 160.72(8) . . ?
C12 Rh1 O2 107.58(9) . . ?
C10 Rh1 Se1 96.06(8) . . ?
C10 Rh1 Se1 129.15(8) . 3_566 ?
C10 Rh1 O2 154.92(9) . . ?
C10 Rh1 C12 64.82(11) . . ?
C11 Rh1 Se1 103.46(8) . 3_566 ?
C11 Rh1 Se1 126.11(8) . . ?
C11 Rh1 O2 145.15(9) . . ?
C11 Rh1 C12 38.81(10) . . ?
C11 Rh1 C10 38.49(12) . . ?
C9 Rh1 Se1 99.22(8) . . ?
C9 Rh1 Se1 167.96(8) . 3_566 ?
C9 Rh1 O2 115.61(9) . . ?
C9 Rh1 C12 64.77(11) . . ?
C9 Rh1 C10 39.32(11) . . ?
C9 Rh1 C11 65.09(11) . . ?
C8 Rh1 Se1 141.69(8) . 3_566 ?
C8 Rh1 Se1 132.90(8) . . ?
C8 Rh1 O2 94.18(9) . . ?
C8 Rh1 C12 38.22(11) . . ?
C8 Rh1 C10 64.72(10) . . ?
C8 Rh1 C11 64.43(10) . . ?
C8 Rh1 C9 38.46(11) . . ?
C1 Se1 Rh1 115.43(8) . 3_566 ?
C1 Se1 Rh1 99.32(8) . . ?
C7 O2 Rh1 134.89(18) . . ?
C11 C12 Rh1 70.15(15) . . ?
C17 C12 Rh1 128.3(2) . . ?
C17 C12 C11 126.5(3) . . ?
C8 C12 Rh1 71.16(15) . . ?
C8 C12 C11 107.8(3) . . ?
C8 C12 C17 125.6(3) . . ?
C5 C6 H6 119.25(18) . . ?
C1 C6 H6 119.25(16) . . ?
C1 C6 C5 121.5(3) . . ?
O1 C7 O2 122.0(3) . . ?
C2 C7 O2 120.7(2) . . ?
C2 C7 O1 117.3(2) . . ?
C11 C10 Rh1 71.25(16) . . ?
C9 C10 Rh1 70.56(15) . . ?
C9 C10 C11 108.1(2) . . ?
C15 C10 Rh1 126.50(19) . . ?
C15 C10 C11 125.8(3) . . ?
C15 C10 C9 126.1(3) . . ?
C3 C2 C7 116.8(2) . . ?
C1 C2 C7 125.2(2) . . ?
C1 C2 C3 117.9(3) . . ?
C12 C11 Rh1 71.04(15) . . ?
C10 C11 Rh1 70.26(15) . . ?
C10 C11 C12 108.1(2) . . ?
C16 C11 Rh1 128.34(19) . . ?
C16 C11 C12 126.3(3) . . ?
C16 C11 C10 125.3(3) . . ?
H17a C17 C12 109.5 . . ?
H17b C17 C12 109.5 . . ?
H17b C17 H17a 109.5 . . ?
H17c C17 C12 109.5 . . ?
H17c C17 H17a 109.5 . . ?
H17c C17 H17b 109.5 . . ?
H3 C3 C2 119.08(17) . . ?
C4 C3 C2 121.8(3) . . ?
C4 C3 H3 119.08(17) . . ?
C10 C9 Rh1 70.11(15) . . ?
C14 C9 Rh1 124.9(2) . . ?
C14 C9 C10 126.0(3) . . ?
C8 C9 Rh1 71.76(16) . . ?
C8 C9 C10 107.4(3) . . ?
C8 C9 C14 126.6(3) . . ?
H5 C5 C6 120.51(18) . . ?
C4 C5 C6 119.0(3) . . ?
C4 C5 H5 120.51(18) . . ?
H14a C14 C9 109.5 . . ?
H14b C14 C9 109.5 . . ?
H14b C14 H14a 109.5 . . ?
H14c C14 C9 109.5 . . ?
H14c C14 H14a 109.5 . . ?
H14c C14 H14b 109.5 . . ?
C6 C1 Se1 114.8(2) . . ?
C2 C1 Se1 125.4(2) . . ?
C2 C1 C6 119.8(3) . . ?
C12 C8 Rh1 70.62(14) . . ?
C9 C8 Rh1 69.79(14) . . ?
C9 C8 C12 108.7(2) . . ?
C13 C8 Rh1 122.6(2) . . ?
C13 C8 C12 124.9(3) . . ?
C13 C8 C9 126.4(3) . . ?
H15a C15 C10 109.5 . . ?
H15b C15 C10 109.5 . . ?
H15b C15 H15a 109.5 . . ?
H15c C15 C10 109.5 . . ?
H15c C15 H15a 109.5 . . ?
H15c C15 H15b 109.5 . . ?
H13a C13 C8 109.5 . . ?
H13b C13 C8 109.5 . . ?
H13b C13 H13a 109.5 . . ?
H13c C13 C8 109.5 . . ?
H13c C13 H13a 109.5 . . ?
H13c C13 H13b 109.5 . . ?
C5 C4 C3 120.0(3) . . ?
H4 C4 C3 120.00(17) . . ?
H4 C4 C5 120.00(18) . . ?
H16a C16 C11 109.5 . . ?
H16b C16 C11 109.5 . . ?
H16b C16 H16a 109.5 . . ?
H16c C16 C11 109.5 . . ?
H16c C16 H16a 109.5 . . ?
H16c C16 H16b 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Rh1 O2 C7 O1 171.3(2) . . . . ?
Rh1 O2 C7 C2 -12.2(2) . . . . ?
Rh1 C12 C11 C10 60.78(16) . . . . ?
Rh1 C12 C11 C16 -124.17(16) . . . . ?
Rh1 C12 C8 C9 -59.64(17) . . . . ?
Rh1 C12 C8 C13 116.86(16) . . . . ?
Rh1 C10 C11 C12 -61.27(15) . . . . ?
Rh1 C10 C11 C16 123.61(16) . . . . ?
Rh1 C10 C9 C14 -119.24(18) . . . . ?
Rh1 C10 C9 C8 62.49(16) . . . . ?
Rh1 C11 C12 C17 123.60(16) . . . . ?
Rh1 C11 C12 C8 -61.57(16) . . . . ?
Rh1 C11 C10 C9 61.28(16) . . . . ?
Rh1 C11 C10 C15 -121.98(16) . . . . ?
Rh1 C9 C10 C11 -61.72(16) . . . . ?
Rh1 C9 C10 C15 121.56(17) . . . . ?
Rh1 C9 C8 C12 60.16(16) . . . . ?
Rh1 C9 C8 C13 -116.28(17) . . . . ?
Rh1 C8 C12 C11 60.92(16) . . . . ?
Rh1 C8 C12 C17 -124.19(16) . . . . ?
Rh1 C8 C9 C10 -61.43(16) . . . . ?
Rh1 C8 C9 C14 120.32(18) . . . . ?
Se1 C1 C6 C5 -178.24(19) . . . . ?
Se1 C1 C2 C7 -4.6(3) . . . . ?
Se1 C1 C2 C3 179.1(2) . . . . ?
O2 C7 C2 C3 -144.7(2) . . . . ?
O2 C7 C2 C1 38.9(3) . . . . ?
O1 C7 C2 C3 31.9(3) . . . . ?
O1 C7 C2 C1 -144.5(2) . . . . ?
C12 C11 C10 C9 0.0(2) . . . . ?
C12 C11 C10 C15 176.7(2) . . . . ?
C12 C8 C9 C10 -1.3(2) . . . . ?
C12 C8 C9 C14 -179.5(2) . . . . ?
C6 C5 C4 C3 -0.5(3) . . . . ?
C6 C1 C2 C7 176.7(2) . . . . ?
C6 C1 C2 C3 0.3(3) . . . . ?
C7 C2 C3 C4 -178.0(2) . . . . ?
C10 C9 C8 C13 -177.7(2) . . . . ?
C2 C3 C4 C5 1.5(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 3.061
_oxdiff_exptl_absorpt_empirical_full_min 0.656
####################################################################### 
# 
# 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_Crystal321
_database_code_depnum_ccdc_archive 'CCDC 2211292'
loop_
_audit_author_name
_audit_author_address
'Graham Saunders'
;University of Waikato
New Zealand
;
_audit_update_record             
;
2022-10-05 deposited with the CCDC.	2024-04-03 downloaded from the CCDC.
;
_audit_creation_date             2022-09-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_chemical_formula_moiety         '2(C35 H34 Ir O2 P Se), H2 O'
_chemical_formula_sum            'C70 H70 Ir2 O5 P2 Se2'
_chemical_formula_weight         1595.631
_chemical_oxdiff_formula         C35H34O2IrSeP
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Ir -4.39626 6.81616 27.30490 16.72960 15.61150 5.83377 1.59279 8.86553 0.41792
45.00110 11.4722003937
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.30360 0.43703 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Se -0.79210 1.18296 17.00060 5.81960 3.97310 4.35430 2.40980 0.27260 15.23720
43.81630 2.84089994431
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   8.6583(3)
_cell_length_b                   18.2265(6)
_cell_length_c                   19.3876(6)
_cell_angle_alpha                86.012(3)
_cell_angle_beta                 86.316(2)
_cell_angle_gamma                82.180(3)
_cell_volume                     3019.12(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17391
_cell_measurement_temperature    99.9(5)
_cell_measurement_theta_max      73.9770
_cell_measurement_theta_min      4.5630
_exptl_absorpt_coefficient_mu    10.693
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.502
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.755
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1548.695
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 11 3 0.0236
-2 -3 -12 0.0396
0 -12 1 0.0067
-5 -3 1 0.1346
0 -12 -2 0.0149
1 12 2 0.0112
1 -11 1 0.0295
6 2 -1 0.1125

_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.027
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.4443 11.3326 3.1291 0.0332 -0.1842 0.9823
-1.6021 -2.7973 -12.1364 -0.9455 0.0245 -0.3247
-0.0884 -11.6395 0.8997 0.2511 -0.0052 -0.9679
-5.4964 -3.2554 0.9997 -0.1272 -0.9691 -0.2115
-0.4454 -11.7379 -2.2315 -0.0002 0.0092 -1.0000
0.5047 11.7361 2.3151 0.0093 -0.0009 1.0000
1.0000 -10.9998 0.9993 0.2989 0.1795 -0.9239
6.0000 2.0001 -1.0010 0.1707 1.0599 0.1013

_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_Laue_measured_fraction_full 0.9927
_diffrn_reflns_Laue_measured_fraction_max 0.9702
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            33217
_diffrn_reflns_point_group_measured_fraction_full 0.9927
_diffrn_reflns_point_group_measured_fraction_max 0.9702
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         73.98
_diffrn_reflns_theta_min         3.46
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(5)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.7110
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.9927
_diffrn_measured_fraction_theta_max 0.9702
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  81.00   1.00    1.00    --   40.55 -99.00-180.00  101
  2  ω     23.00 117.00   1.00    1.00    --   40.55  77.00  30.00   94
  3  ω    -29.00  64.00   1.00    1.00    --   40.55 -57.00 -90.00   93
  4  ω     36.00 132.00   1.00    1.00    --  106.89 -77.00  60.00   96
  5  ω     41.00 115.00   1.00    1.00    --  106.89 -61.00 -60.00   74
  6  ω     39.00 128.00   1.00    1.00    --  106.89 -61.00-180.00   89
  7  ω     84.00 136.00   1.00    1.00    --  106.89  61.00  60.00   52
  8  ω     84.00 156.00   1.00    1.00    --  106.89  45.00 -30.00   72
  9  ω     82.00 158.00   1.00    1.00    --  106.89  77.00   0.00   76
 10  ω     31.00 129.00   1.00    1.00    --  106.89 -30.00  60.00   98
 11  ω     83.00 157.00   1.00    1.00    --  106.89  45.00 -90.00   74
 12  ω     67.00 121.00   1.00    1.00    --  106.89-125.00 -30.00   54
 13  ω     12.00 114.00   1.00    1.00    --   40.55  57.00 -30.00  102
 14  ω     12.00 114.00   1.00    1.00    --   40.55  57.00 150.00  102
 15  ω     12.00 114.00   1.00    1.00    --   40.55  57.00-120.00  102
 16  ω     74.00 158.00   1.00    1.00    --  106.89  77.00  30.00   84
 17  ω     78.00 158.00   1.00    1.00    --  106.89  61.00-150.00   80
 18  ω     34.00 121.00   1.00    1.00    --  106.89-125.00   0.00   87
 19  ω     74.00 158.00   1.00    1.00    --  106.89  77.00 -30.00   84
 20  ω     74.00 158.00   1.00    1.00    --  106.89  77.00 -90.00   84
 21  ω     54.00 158.00   1.00    1.00    --  106.89  15.00-180.00  104
 22  ω   -114.00 -55.00   1.00    1.00    --  -40.55-153.00 -38.00   59
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0464059000
_diffrn_orient_matrix_UB_12      -0.0160935000
_diffrn_orient_matrix_UB_13      0.0754903000
_diffrn_orient_matrix_UB_21      0.1735195000
_diffrn_orient_matrix_UB_22      -0.0027481000
_diffrn_orient_matrix_UB_23      -0.0242923000
_diffrn_orient_matrix_UB_31      -0.0096369000
_diffrn_orient_matrix_UB_32      0.0839047000
_diffrn_orient_matrix_UB_33      0.0086860000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              22
_reflns_limit_k_min              -21
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                10977
_reflns_number_total             11878
_reflns_odcompleteness_completeness 99.32
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.2972
_refine_diff_density_min         -1.2753
_refine_diff_density_rms         0.1852
_refine_ls_d_res_high            0.8021
_refine_ls_d_res_low             12.7894
_refine_ls_goodness_of_fit_ref   1.0508
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    119
_refine_ls_number_parameters     774
_refine_ls_number_reflns         11878
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0323
_refine_ls_restrained_S_all      1.0508
_refine_ls_shift/su_max          0.0005
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0000P)²+22.7998P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0685
_refine_ls_wR_factor_ref         0.0710
_olex2_refinement_description    
;
1. Others
 Fixed Sof: Se1B(0.65) Se1C(0.35) O2BA(0.65) O1B(0.65) O1C(0.35) C7B(0.35)
 O2C(0.35) C75B(0.65)
2.a Free rotating group:
 O3(H3c,H3d)
2.b Aromatic/amide H refined with riding coordinates:
 C45A(H45A), C45B(H45B), C26A(H26A), C46B(H46B), C24B(H24B), C33A(H33A),
 C25B(H25B), C23A(H23A), C44A(H44A), C25A(H25A), C35B(H35B), C4A(H4A),
 C35A(H35A), C26B(H26B), C32A(H32A), C43B(H43B), C3B(H3B), C6A(H6A), C22A(H22A),
  C42A(H42A), C46A(H46A), C6B(H6B), C44B(H44B), C34A(H34A), C5A(H5A),
 C36A(H36A), C22B(H22B), C36B(H36B), C24A(H24A), C32B(H32B), C3A(H3A),
 C33B(H33B), C42B(H42B), C23B(H23B), C4B(H4B), C5B(H5B), C34B(H34B), C43A(H43A)
2.c Idealised Me refined as rotating group:
 C15A(H15d,H15e,H15f), C13A(H13d,H13e,H13f), C17B(H17a,H17b,H17c), C14A(H14d,
 H14e,H14f), C16A(H16d,H16e,H16f), C13B(H13a,H13b,H13c), C16B(H16a,H16b,H16c),
 C14B(H14a,H14b,H14c), C17A(H17d,H17e,H17f), C15B(H15a,H15b,H15c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
_atom_site_disorder_group
Ir1B Ir 0.25619(2) 0.309210(11) 0.670722(10) 0.01384(5) Uani 1.000000 . .
Ir1A Ir 1.38178(2) 0.242989(11) 0.209861(10) 0.01416(5) Uani 1.000000 . .
Se1A Se 1.14109(6) 0.32899(3) 0.23461(3) 0.01742(10) Uani 1.000000 . .
Se1B Se 0.48485(17) 0.32139(7) 0.73653(5) 0.0168(2) Uani 0.650000 . 2
P1B P 0.31837(13) 0.18211(6) 0.68248(6) 0.0145(2) Uani 1.000000 . .
P1A P 1.37409(13) 0.29059(6) 0.09660(6) 0.0145(2) Uani 1.000000 . .
Se1C Se 0.4542(3) 0.32340(13) 0.57263(11) 0.0230(5) Uani 0.350000 . 1
O1A O 1.0501(4) 0.0935(2) 0.2051(2) 0.0291(8) Uani 1.000000 . .
O2A O 1.2318(4) 0.16596(19) 0.18947(17) 0.0199(7) Uani 1.000000 . .
C45A C 1.6137(6) 0.2150(3) -0.0812(3) 0.0227(11) Uani 1.000000 . .
H45A H 1.6398(6) 0.2339(3) -0.1255(3) 0.0273(13) Uiso 1.000000 R .
C10A C 1.6392(5) 0.2318(3) 0.2169(2) 0.0162(9) Uani 1.000000 . .
C45B C 0.2424(7) 0.1449(3) 0.8902(3) 0.0287(12) Uani 1.000000 . .
H45B H 0.2797(7) 0.1616(3) 0.9294(3) 0.0344(14) Uiso 1.000000 R .
C1B C 0.5790(6) 0.3946(3) 0.6754(3) 0.0223(11) Uani 1.000000 . .
C11B C -0.0019(5) 0.3149(3) 0.6657(3) 0.0193(10) Uani 1.000000 . .
C26A C 1.5916(6) 0.3920(3) 0.0642(3) 0.0214(10) Uani 1.000000 . .
H26A H 1.6563(6) 0.3530(3) 0.0446(3) 0.0256(12) Uiso 1.000000 R .
C46B C 0.2928(6) 0.1700(3) 0.8253(3) 0.0229(11) Uani 1.000000 . .
H46B H 0.3627(6) 0.2047(3) 0.8211(3) 0.0275(13) Uiso 1.000000 R .
C8A C 1.4701(5) 0.2520(3) 0.3149(2) 0.0172(9) Uani 1.000000 . .
C2B C 0.5727(6) 0.3923(3) 0.6044(3) 0.0243(11) Uani 1.000000 . .
C31A C 1.1909(6) 0.3062(3) 0.0519(2) 0.0184(10) Uani 1.000000 . .
C24B C 0.1675(7) 0.0611(3) 0.5020(3) 0.0280(12) Uani 1.000000 . .
H24B H 0.1382(7) 0.0372(3) 0.4651(3) 0.0336(14) Uiso 1.000000 R .
C21B C 0.2493(5) 0.1331(3) 0.6140(2) 0.0152(9) Uani 1.000000 . .
C8B C 0.1254(6) 0.4205(3) 0.6490(3) 0.0196(10) Uani 1.000000 . .
C1A C 1.0328(6) 0.2630(3) 0.2944(2) 0.0189(10) Uani 1.000000 . .
C12A C 1.4819(6) 0.1757(3) 0.3009(2) 0.0177(10) Uani 1.000000 . .
C10B C 0.0364(6) 0.3359(3) 0.7328(3) 0.0202(10) Uani 1.000000 . .
C33A C 1.0123(7) 0.3775(4) -0.0260(3) 0.0329(13) Uani 1.000000 . .
H33A H 0.9806(7) 0.4216(4) -0.0512(3) 0.0395(16) Uiso 1.000000 R .
C25B C 0.1452(6) 0.1379(3) 0.5010(2) 0.0203(10) Uani 1.000000 . .
H25B H 0.1026(6) 0.1655(3) 0.4630(2) 0.0243(12) Uiso 1.000000 R .
C23A C 1.3963(7) 0.5100(3) 0.1175(3) 0.0277(12) Uani 1.000000 . .
H23A H 1.3295(7) 0.5503(3) 0.1335(3) 0.0332(14) Uiso 1.000000 R .
C11A C 1.5860(5) 0.1628(3) 0.2406(2) 0.0173(10) Uani 1.000000 . .
C44A C 1.6584(6) 0.1406(3) -0.0624(3) 0.0253(11) Uani 1.000000 . .
H44A H 1.7144(6) 0.1097(3) -0.0941(3) 0.0304(14) Uiso 1.000000 R .
C25A C 1.6472(7) 0.4601(3) 0.0678(3) 0.0262(11) Uani 1.000000 . .
H25A H 1.7490(7) 0.4659(3) 0.0524(3) 0.0315(14) Uiso 1.000000 R .
C41A C 1.4926(5) 0.2340(3) 0.0333(2) 0.0164(9) Uani 1.000000 . .
C15A C 1.7622(6) 0.2421(3) 0.1613(3) 0.0227(11) Uani 1.000000 . .
H15d H 1.7245(17) 0.234(2) 0.1174(4) 0.0341(16) Uiso 1.000000 GR .
H15e H 1.788(3) 0.2917(7) 0.1604(13) 0.0341(16) Uiso 1.000000 GR .
H15f H 1.8536(17) 0.2074(15) 0.1701(11) 0.0341(16) Uiso 1.000000 GR .
C35B C 0.7536(6) 0.1068(3) 0.6023(3) 0.0310(13) Uani 1.000000 . .
H35B H 0.8079(6) 0.1113(3) 0.5596(3) 0.0373(15) Uiso 1.000000 R .
C4A C 0.8429(6) 0.1813(3) 0.3825(3) 0.0295(13) Uani 1.000000 . .
H4A H 0.7790(6) 0.1539(3) 0.4113(3) 0.0354(15) Uiso 1.000000 R .
C35A C 0.9766(6) 0.2524(3) 0.0107(3) 0.0292(12) Uani 1.000000 . .
H35A H 0.9213(6) 0.2123(3) 0.0096(3) 0.0351(15) Uiso 1.000000 R .
C21A C 1.4418(6) 0.3814(3) 0.0891(2) 0.0178(10) Uani 1.000000 . .
C26B C 0.1863(5) 0.1736(3) 0.5565(2) 0.0175(10) Uani 1.000000 . .
H26B H 0.1717(5) 0.2252(3) 0.5554(2) 0.0210(11) Uiso 1.000000 R .
C32A C 1.1437(6) 0.3714(3) 0.0129(3) 0.0243(11) Uani 1.000000 . .
H32A H 1.2003(6) 0.4113(3) 0.0128(3) 0.0292(13) Uiso 1.000000 R .
C43B C 0.0799(6) 0.0695(3) 0.8379(3) 0.0262(11) Uani 1.000000 . .
H43B H 0.0070(6) 0.0361(3) 0.8423(3) 0.0314(14) Uiso 1.000000 R .
C3B C 0.6373(7) 0.4463(3) 0.5613(3) 0.0317(13) Uani 1.000000 . .
H3B H 0.6327(7) 0.4455(3) 0.5135(3) 0.0380(15) Uiso 1.000000 R .
C6A C 0.9441(6) 0.2949(3) 0.3503(3) 0.0243(11) Uani 1.000000 . .
H6A H 0.9500(6) 0.3441(3) 0.3586(3) 0.0291(13) Uiso 1.000000 R .
C22A C 1.3430(7) 0.4420(3) 0.1167(2) 0.0241(11) Uani 1.000000 . .
H22A H 1.2426(7) 0.4360(3) 0.1342(2) 0.0289(13) Uiso 1.000000 R .
C13A C 1.3847(6) 0.2882(3) 0.3759(3) 0.0246(11) Uani 1.000000 . .
H13d H 1.349(4) 0.3393(6) 0.3631(6) 0.0370(17) Uiso 1.000000 GR .
H13e H 1.297(3) 0.2631(14) 0.3906(13) 0.0370(17) Uiso 1.000000 GR .
H13f H 1.4535(14) 0.2855(19) 0.4132(7) 0.0370(17) Uiso 1.000000 GR .
C42A C 1.5353(6) 0.1588(3) 0.0513(3) 0.0236(11) Uani 1.000000 . .
H42A H 1.5075(6) 0.1394(3) 0.0953(3) 0.0283(13) Uiso 1.000000 R .
C17B C 0.0382(6) 0.3685(3) 0.5376(3) 0.0251(11) Uani 1.000000 . .
H17a H 0.1395(7) 0.358(2) 0.5145(3) 0.0377(17) Uiso 1.000000 GR .
H17b H -0.025(4) 0.3319(15) 0.5273(3) 0.0377(17) Uiso 1.000000 GR .
H17c H -0.010(4) 0.4169(7) 0.5219(4) 0.0377(17) Uiso 1.000000 GR .
C46A C 1.5298(6) 0.2616(3) -0.0339(2) 0.0187(10) Uani 1.000000 . .
H46A H 1.4985(6) 0.3111(3) -0.0471(2) 0.0225(12) Uiso 1.000000 R .
C6B C 0.6533(8) 0.4486(3) 0.7014(3) 0.0366(15) Uani 1.000000 . .
H6B H 0.6587(8) 0.4497(3) 0.7491(3) 0.0440(18) Uiso 1.000000 R .
C44B C 0.1346(6) 0.0940(3) 0.8967(3) 0.0265(12) Uani 1.000000 . .
H44B H 0.0996(6) 0.0766(3) 0.9404(3) 0.0317(14) Uiso 1.000000 R .
C9A C 1.5598(6) 0.2892(3) 0.2604(2) 0.0195(10) Uani 1.000000 . .
C14A C 1.5933(6) 0.3670(3) 0.2583(3) 0.0232(11) Uani 1.000000 . .
H14d H 1.626(4) 0.3824(7) 0.2119(5) 0.0348(16) Uiso 1.000000 GR .
H14e H 1.5008(13) 0.3986(4) 0.2729(19) 0.0348(16) Uiso 1.000000 GR .
H14f H 1.675(3) 0.3704(5) 0.2887(15) 0.0348(16) Uiso 1.000000 GR .
C34A C 0.9294(6) 0.3184(4) -0.0272(3) 0.0324(14) Uani 1.000000 . .
H34A H 0.8419(6) 0.3225(4) -0.0534(3) 0.0389(16) Uiso 1.000000 R .
C9B C 0.1102(6) 0.4021(3) 0.7214(3) 0.0210(10) Uani 1.000000 . .
C7A C 1.1093(6) 0.1472(3) 0.2228(3) 0.0194(10) Uani 1.000000 . .
C2A C 1.0288(6) 0.1878(3) 0.2834(3) 0.0214(10) Uani 1.000000 . .
C5A C 0.8478(6) 0.2547(3) 0.3935(3) 0.0285(12) Uani 1.000000 . .
H5A H 0.7872(6) 0.2771(3) 0.4296(3) 0.0343(15) Uiso 1.000000 R .
C36A C 1.1062(6) 0.2466(3) 0.0502(3) 0.0250(11) Uani 1.000000 . .
H36A H 1.1369(6) 0.2025(3) 0.0758(3) 0.0300(13) Uiso 1.000000 R .
C12B C 0.0546(6) 0.3663(3) 0.6142(2) 0.0187(10) Uani 1.000000 . .
C22B C 0.2734(6) 0.0557(3) 0.6140(3) 0.0247(11) Uani 1.000000 . .
H22B H 0.3166(6) 0.0278(3) 0.6517(3) 0.0297(13) Uiso 1.000000 R .
C36B C 0.6040(6) 0.1440(3) 0.6119(3) 0.0255(11) Uani 1.000000 . .
H36B H 0.5572(6) 0.1722(3) 0.5751(3) 0.0306(13) Uiso 1.000000 R .
C16A C 1.6441(6) 0.0878(3) 0.2150(3) 0.0228(11) Uani 1.000000 . .
H16d H 1.5569(6) 0.0629(9) 0.2068(18) 0.0342(16) Uiso 1.000000 GR .
H16e H 1.706(4) 0.0934(3) 0.1727(11) 0.0342(16) Uiso 1.000000 GR .
H16f H 1.706(4) 0.0592(8) 0.2491(9) 0.0342(16) Uiso 1.000000 GR .
C24A C 1.5483(7) 0.5188(3) 0.0947(3) 0.0304(13) Uani 1.000000 . .
H24A H 1.5840(7) 0.5643(3) 0.0976(3) 0.0365(15) Uiso 1.000000 R .
C13B C 0.1869(6) 0.4867(3) 0.6143(3) 0.0260(11) Uani 1.000000 . .
H13a H 0.258(4) 0.5041(13) 0.6435(9) 0.0391(17) Uiso 1.000000 GR .
H13b H 0.241(4) 0.4736(6) 0.5711(10) 0.0391(17) Uiso 1.000000 GR .
H13c H 0.1018(8) 0.5252(8) 0.6057(19) 0.0391(17) Uiso 1.000000 GR .
C41B C 0.2420(5) 0.1448(3) 0.7654(2) 0.0174(10) Uani 1.000000 . .
C16B C -0.0973(6) 0.2549(3) 0.6559(3) 0.0250(11) Uani 1.000000 . .
H16a H -0.093(4) 0.2453(15) 0.6077(4) 0.0375(17) Uiso 1.000000 GR .
H16b H -0.057(3) 0.2106(7) 0.6821(16) 0.0375(17) Uiso 1.000000 GR .
H16c H -0.2037(11) 0.2700(9) 0.6715(18) 0.0375(17) Uiso 1.000000 GR .
C32B C 0.5951(6) 0.0965(3) 0.7308(3) 0.0265(11) Uani 1.000000 . .
H32B H 0.5435(6) 0.0934(3) 0.7742(3) 0.0318(14) Uiso 1.000000 R .
C3A C 0.9327(6) 0.1482(3) 0.3286(3) 0.0258(11) Uani 1.000000 . .
H3A H 0.9292(6) 0.0983(3) 0.3223(3) 0.0310(14) Uiso 1.000000 R .
C33B C 0.7449(7) 0.0580(3) 0.7200(3) 0.0357(14) Uani 1.000000 . .
H33B H 0.7924(7) 0.0291(3) 0.7561(3) 0.0428(17) Uiso 1.000000 R .
C42B C 0.1334(6) 0.0944(3) 0.7724(3) 0.0195(10) Uani 1.000000 . .
H42B H 0.0968(6) 0.0774(3) 0.7332(3) 0.0234(12) Uiso 1.000000 R .
C31B C 0.5230(6) 0.1395(3) 0.6766(3) 0.0194(10) Uani 1.000000 . .
C23B C 0.2330(8) 0.0202(3) 0.5579(3) 0.0348(14) Uani 1.000000 . .
H23B H 0.2502(8) -0.0313(3) 0.5580(3) 0.0417(16) Uiso 1.000000 R .
C14B C 0.1584(8) 0.4463(3) 0.7770(3) 0.0333(13) Uani 1.000000 . .
H14a H 0.181(5) 0.4142(6) 0.8175(8) 0.050(2) Uiso 1.000000 GR .
H14b H 0.250(3) 0.468(2) 0.7607(9) 0.050(2) Uiso 1.000000 GR .
H14c H 0.075(2) 0.4846(15) 0.7884(16) 0.050(2) Uiso 1.000000 GR .
C4B C 0.7075(7) 0.5005(3) 0.5879(3) 0.0349(14) Uani 1.000000 . .
H4B H 0.7469(7) 0.5368(3) 0.5584(3) 0.0419(17) Uiso 1.000000 R .
C5B C 0.7197(7) 0.5011(3) 0.6583(4) 0.0371(14) Uani 1.000000 . .
H5B H 0.7715(7) 0.5361(3) 0.6766(4) 0.0446(17) Uiso 1.000000 R .
C34B C 0.8221(6) 0.0631(3) 0.6558(4) 0.0363(15) Uani 1.000000 . .
H34B H 0.9211(6) 0.0369(3) 0.6485(4) 0.0436(18) Uiso 1.000000 R .
C43A C 1.6194(7) 0.1126(3) 0.0038(3) 0.0300(12) Uani 1.000000 . .
H43A H 1.6493(7) 0.0628(3) 0.0165(3) 0.0360(15) Uiso 1.000000 R .
C17A C 1.4063(6) 0.1169(3) 0.3437(3) 0.0238(11) Uani 1.000000 . .
H17d H 1.311(2) 0.1390(5) 0.3660(16) 0.0357(16) Uiso 1.000000 GR .
H17e H 1.384(4) 0.0798(11) 0.3144(4) 0.0357(16) Uiso 1.000000 GR .
H17f H 1.4757(19) 0.0944(15) 0.3782(13) 0.0357(16) Uiso 1.000000 GR .
O3 O 1.2081(7) 0.0413(3) 0.0817(3) 0.0568(14) Uani 1.000000 . .
H3c H 1.174(9) 0.055(5) 0.121(2) 0.085(2) Uiso 1.000000 G .
H3d H 1.290(6) 0.062(5) 0.073(4) 0.085(2) Uiso 1.000000 G .
C15B C -0.0195(7) 0.3025(3) 0.8006(3) 0.0311(13) Uani 1.000000 . .
H15a H -0.032(5) 0.2515(8) 0.7959(6) 0.047(2) Uiso 1.000000 GR .
H15b H 0.055(2) 0.305(2) 0.8346(6) 0.047(2) Uiso 1.000000 GR .
H15c H -0.118(2) 0.3293(15) 0.8152(11) 0.047(2) Uiso 1.000000 GR .
O2BA O 0.4021(8) 0.2998(4) 0.5820(4) 0.0187(15) Uani 0.650000 . 2
O1B O 0.6037(7) 0.3117(3) 0.5103(3) 0.0309(14) Uani 0.650000 . 2
O1C O 0.6218(14) 0.3459(7) 0.7928(6) 0.036(3) Uani 0.350000 . 1
C7B C 0.549(3) 0.3451(11) 0.7383(10) 0.027(4) Uani 0.350000 . 1
O2C O 0.447(2) 0.3077(10) 0.7363(10) 0.024(5) Uiso 0.350000 . 1
C75B C 0.5250(12) 0.3304(6) 0.5625(5) 0.016(2) Uani 0.650000 . 2


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
Ir1B Se1B 2.4658(15) . ?
Ir1B P1B 2.3046(12) . ?
Ir1B Se1C 2.501(3) . ?
Ir1B C11B 2.231(5) . ?
Ir1B C8B 2.212(5) . ?
Ir1B C10B 2.200(4) . ?
Ir1B C9B 2.218(5) . ?
Ir1B C12B 2.218(5) . ?
Ir1B O2BA 2.071(7) . ?
Ir1B O2C 2.146(18) . ?
Ir1A Se1A 2.4733(5) . ?
Ir1A P1A 2.3058(11) . ?
Ir1A O2A 2.110(3) . ?
Ir1A C10A 2.223(4) . ?
Ir1A C8A 2.244(5) . ?
Ir1A C12A 2.230(4) . ?
Ir1A C11A 2.220(4) . ?
Ir1A C9A 2.169(5) . ?
Se1A C1A 1.909(5) . ?
Se1B C1B 1.949(5) . ?
P1B C21B 1.825(5) . ?
P1B C41B 1.822(5) . ?
P1B C31B 1.835(5) . ?
P1A C31A 1.835(5) . ?
P1A C41A 1.830(5) . ?
P1A C21A 1.824(5) . ?
Se1C C2B 1.883(6) . ?
O1A C7A 1.241(6) . ?
O2A C7A 1.280(6) . ?
C45A H45A 0.9300 . ?
C45A C44A 1.388(8) . ?
C45A C46A 1.394(7) . ?
C10A C11A 1.435(7) . ?
C10A C15A 1.487(7) . ?
C10A C9A 1.458(7) . ?
C45B H45B 0.9300 . ?
C45B C46B 1.374(7) . ?
C45B C44B 1.397(8) . ?
C1B C2B 1.386(7) . ?
C1B C6B 1.386(8) . ?
C1B C7B 1.497(19) . ?
C11B C10B 1.450(7) . ?
C11B C12B 1.430(7) . ?
C11B C16B 1.487(7) . ?
C26A H26A 0.9300 . ?
C26A C25A 1.398(7) . ?
C26A C21A 1.388(7) . ?
C46B H46B 0.9300 . ?
C46B C41B 1.394(7) . ?
C8A C12A 1.423(7) . ?
C8A C13A 1.500(6) . ?
C8A C9A 1.455(7) . ?
C2B C3B 1.399(7) . ?
C2B C75B 1.548(12) . ?
C31A C32A 1.391(7) . ?
C31A C36A 1.394(7) . ?
C24B H24B 0.9300 . ?
C24B C25B 1.385(7) . ?
C24B C23B 1.380(8) . ?
C21B C26B 1.393(7) . ?
C21B C22B 1.398(7) . ?
C8B C9B 1.423(7) . ?
C8B C12B 1.456(7) . ?
C8B C13B 1.486(7) . ?
C1A C6A 1.401(7) . ?
C1A C2A 1.406(7) . ?
C12A C11A 1.441(6) . ?
C12A C17A 1.506(6) . ?
C10B C9B 1.438(7) . ?
C10B C15B 1.491(7) . ?
C33A H33A 0.9300 . ?
C33A C32A 1.393(7) . ?
C33A C34A 1.376(9) . ?
C25B H25B 0.9300 . ?
C25B C26B 1.385(7) . ?
C23A H23A 0.9300 . ?
C23A C22A 1.382(8) . ?
C23A C24A 1.388(8) . ?
C11A C16A 1.497(7) . ?
C44A H44A 0.9300 . ?
C44A C43A 1.387(8) . ?
C25A H25A 0.9300 . ?
C25A C24A 1.386(8) . ?
C41A C42A 1.397(7) . ?
C41A C46A 1.397(6) . ?
C15A H15d 0.9600 . ?
C15A H15e 0.9600 . ?
C15A H15f 0.9600 . ?
C35B H35B 0.9300 . ?
C35B C36B 1.385(7) . ?
C35B C34B 1.378(9) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.375(8) . ?
C4A C3A 1.384(8) . ?
C35A H35A 0.9300 . ?
C35A C34A 1.391(8) . ?
C35A C36A 1.386(7) . ?
C21A C22A 1.415(7) . ?
C26B H26B 0.9300 . ?
C32A H32A 0.9300 . ?
C43B H43B 0.9300 . ?
C43B C44B 1.387(8) . ?
C43B C42B 1.391(7) . ?
C3B H3B 0.9300 . ?
C3B C4B 1.374(8) . ?
C6A H6A 0.9300 . ?
C6A C5A 1.389(7) . ?
C22A H22A 0.9300 . ?
C13A H13d 0.9600 . ?
C13A H13e 0.9600 . ?
C13A H13f 0.9600 . ?
C42A H42A 0.9300 . ?
C42A C43A 1.394(7) . ?
C17B H17a 0.9600 . ?
C17B H17b 0.9600 . ?
C17B H17c 0.9600 . ?
C17B C12B 1.500(7) . ?
C46A H46A 0.9300 . ?
C6B H6B 0.9300 . ?
C6B C5B 1.386(9) . ?
C44B H44B 0.9300 . ?
C9A C14A 1.484(7) . ?
C14A H14d 0.9600 . ?
C14A H14e 0.9600 . ?
C14A H14f 0.9600 . ?
C34A H34A 0.9300 . ?
C9B C14B 1.501(7) . ?
C7A C2A 1.513(7) . ?
C2A C3A 1.402(7) . ?
C5A H5A 0.9300 . ?
C36A H36A 0.9300 . ?
C22B H22B 0.9300 . ?
C22B C23B 1.391(8) . ?
C36B H36B 0.9300 . ?
C36B C31B 1.401(7) . ?
C16A H16d 0.9600 . ?
C16A H16e 0.9600 . ?
C16A H16f 0.9600 . ?
C24A H24A 0.9300 . ?
C13B H13a 0.9600 . ?
C13B H13b 0.9600 . ?
C13B H13c 0.9600 . ?
C41B C42B 1.396(7) . ?
C16B H16a 0.9600 . ?
C16B H16b 0.9600 . ?
C16B H16c 0.9600 . ?
C32B H32B 0.9300 . ?
C32B C33B 1.398(8) . ?
C32B C31B 1.394(7) . ?
C3A H3A 0.9300 . ?
C33B H33B 0.9300 . ?
C33B C34B 1.378(9) . ?
C42B H42B 0.9300 . ?
C23B H23B 0.9300 . ?
C14B H14a 0.9600 . ?
C14B H14b 0.9600 . ?
C14B H14c 0.9600 . ?
C4B H4B 0.9300 . ?
C4B C5B 1.375(9) . ?
C5B H5B 0.9300 . ?
C34B H34B 0.9300 . ?
C43A H43A 0.9300 . ?
C17A H17d 0.9600 . ?
C17A H17e 0.9600 . ?
C17A H17f 0.9600 . ?
O3 H3c 0.8503 . ?
O3 H3d 0.8498 . ?
C15B H15a 0.9600 . ?
C15B H15b 0.9600 . ?
C15B H15c 0.9600 . ?
O2BA C75B 1.292(10) . ?
O1B C75B 1.225(11) . ?
O1C C7B 1.27(2) . ?
C7B O2C 1.19(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1B Ir1B Se1B 88.93(4) . . ?
Se1C Ir1B Se1B 80.30(6) . . ?
Se1C Ir1B P1B 93.59(6) . . ?
C11B Ir1B Se1B 149.74(13) . . ?
C11B Ir1B P1B 98.63(13) . . ?
C11B Ir1B Se1C 127.91(14) . . ?
C8B Ir1B Se1B 109.14(14) . . ?
C8B Ir1B P1B 161.40(14) . . ?
C8B Ir1B Se1C 93.81(14) . . ?
C8B Ir1B C11B 63.54(18) . . ?
C10B Ir1B Se1B 111.56(14) . . ?
C10B Ir1B P1B 106.18(13) . . ?
C10B Ir1B Se1C 156.75(14) . . ?
C10B Ir1B C11B 38.20(18) . . ?
C10B Ir1B C8B 63.73(18) . . ?
C9B Ir1B Se1B 92.81(14) . . ?
C9B Ir1B P1B 140.98(14) . . ?
C9B Ir1B Se1C 125.13(14) . . ?
C9B Ir1B C11B 63.15(18) . . ?
C9B Ir1B C8B 37.46(18) . . ?
C9B Ir1B C10B 37.99(19) . . ?
C12B Ir1B Se1B 147.27(13) . . ?
C12B Ir1B P1B 123.79(13) . . ?
C12B Ir1B Se1C 95.42(14) . . ?
C12B Ir1B C11B 37.50(18) . . ?
C12B Ir1B C8B 38.38(18) . . ?
C12B Ir1B C10B 63.55(18) . . ?
C12B Ir1B C9B 63.05(18) . . ?
O2BA Ir1B Se1B 88.9(2) . . ?
O2BA Ir1B P1B 83.88(19) . . ?
O2BA Ir1B Se1C 13.07(18) . . ?
O2BA Ir1B C11B 121.0(2) . . ?
O2BA Ir1B C8B 100.4(2) . . ?
O2BA Ir1B C10B 157.0(2) . . ?
O2BA Ir1B C9B 135.1(2) . . ?
O2BA Ir1B C12B 93.6(2) . . ?
O2C Ir1B Se1B 7.4(5) . . ?
O2C Ir1B P1B 83.2(5) . . ?
O2C Ir1B Se1C 85.4(5) . . ?
O2C Ir1B C11B 146.1(5) . . ?
O2C Ir1B C8B 114.4(5) . . ?
O2C Ir1B C10B 108.6(5) . . ?
O2C Ir1B C9B 94.3(5) . . ?
O2C Ir1B C12B 152.8(5) . . ?
O2C Ir1B O2BA 92.9(5) . . ?
P1A Ir1A Se1A 87.32(3) . . ?
O2A Ir1A Se1A 86.05(9) . . ?
O2A Ir1A P1A 90.34(9) . . ?
C10A Ir1A Se1A 141.57(13) . . ?
C10A Ir1A P1A 97.14(12) . . ?
C10A Ir1A O2A 131.84(16) . . ?
C8A Ir1A Se1A 92.74(12) . . ?
C8A Ir1A P1A 146.37(13) . . ?
C8A Ir1A O2A 123.24(15) . . ?
C8A Ir1A C10A 63.18(17) . . ?
C12A Ir1A Se1A 115.88(12) . . ?
C12A Ir1A P1A 156.55(12) . . ?
C12A Ir1A O2A 94.38(16) . . ?
C12A Ir1A C10A 62.97(17) . . ?
C12A Ir1A C8A 37.09(18) . . ?
C11A Ir1A Se1A 153.34(12) . . ?
C11A Ir1A P1A 118.80(12) . . ?
C11A Ir1A O2A 98.22(16) . . ?
C11A Ir1A C10A 37.68(18) . . ?
C11A Ir1A C8A 62.85(17) . . ?
C11A Ir1A C12A 37.78(17) . . ?
C9A Ir1A Se1A 103.83(13) . . ?
C9A Ir1A P1A 109.14(13) . . ?
C9A Ir1A O2A 158.30(15) . . ?
C9A Ir1A C10A 38.76(18) . . ?
C9A Ir1A C8A 38.44(17) . . ?
C9A Ir1A C12A 63.95(18) . . ?
C9A Ir1A C11A 64.42(18) . . ?
C1A Se1A Ir1A 98.12(14) . . ?
C1B Se1B Ir1B 99.56(16) . . ?
C21B P1B Ir1B 114.04(16) . . ?
C41B P1B Ir1B 111.22(16) . . ?
C41B P1B C21B 108.2(2) . . ?
C31B P1B Ir1B 120.42(16) . . ?
C31B P1B C21B 97.4(2) . . ?
C31B P1B C41B 104.1(2) . . ?
C31A P1A Ir1A 121.28(16) . . ?
C41A P1A Ir1A 115.35(16) . . ?
C41A P1A C31A 98.4(2) . . ?
C21A P1A Ir1A 109.82(15) . . ?
C21A P1A C31A 103.6(2) . . ?
C21A P1A C41A 106.8(2) . . ?
C2B Se1C Ir1B 102.62(18) . . ?
C7A O2A Ir1A 131.3(3) . . ?
C44A C45A H45A 119.8(3) . . ?
C46A C45A H45A 119.8(3) . . ?
C46A C45A C44A 120.4(5) . . ?
C11A C10A Ir1A 71.1(3) . . ?
C15A C10A Ir1A 129.1(3) . . ?
C15A C10A C11A 125.9(4) . . ?
C9A C10A Ir1A 68.6(3) . . ?
C9A C10A C11A 108.0(4) . . ?
C9A C10A C15A 126.0(4) . . ?
C46B C45B H45B 120.4(3) . . ?
C44B C45B H45B 120.4(3) . . ?
C44B C45B C46B 119.2(5) . . ?
C2B C1B Se1B 119.3(4) . . ?
C6B C1B Se1B 121.5(4) . . ?
C6B C1B C2B 119.2(5) . . ?
C7B C1B Se1B 20.2(10) . . ?
C7B C1B C2B 137.0(10) . . ?
C7B C1B C6B 102.9(10) . . ?
C10B C11B Ir1B 69.7(3) . . ?
C12B C11B Ir1B 70.8(3) . . ?
C12B C11B C10B 107.7(4) . . ?
C16B C11B Ir1B 129.5(3) . . ?
C16B C11B C10B 124.1(5) . . ?
C16B C11B C12B 127.9(5) . . ?
C25A C26A H26A 119.3(3) . . ?
C21A C26A H26A 119.3(3) . . ?
C21A C26A C25A 121.4(5) . . ?
H46B C46B C45B 119.1(3) . . ?
C41B C46B C45B 121.9(5) . . ?
C41B C46B H46B 119.1(3) . . ?
C12A C8A Ir1A 70.9(3) . . ?
C13A C8A Ir1A 128.0(3) . . ?
C13A C8A C12A 126.6(4) . . ?
C9A C8A Ir1A 68.0(3) . . ?
C9A C8A C12A 108.1(4) . . ?
C9A C8A C13A 125.3(4) . . ?
C1B C2B Se1C 117.1(4) . . ?
C3B C2B Se1C 123.8(4) . . ?
C3B C2B C1B 118.7(5) . . ?
C75B C2B Se1C 19.1(4) . . ?
C75B C2B C1B 128.9(6) . . ?
C75B C2B C3B 111.7(6) . . ?
C32A C31A P1A 122.8(4) . . ?
C36A C31A P1A 117.9(4) . . ?
C36A C31A C32A 118.8(5) . . ?
C25B C24B H24B 120.0(3) . . ?
C23B C24B H24B 120.0(3) . . ?
C23B C24B C25B 120.0(5) . . ?
C26B C21B P1B 119.3(4) . . ?
C22B C21B P1B 121.6(4) . . ?
C22B C21B C26B 118.7(4) . . ?
C9B C8B Ir1B 71.5(3) . . ?
C12B C8B Ir1B 71.0(3) . . ?
C12B C8B C9B 107.4(4) . . ?
C13B C8B Ir1B 127.3(3) . . ?
C13B C8B C9B 127.3(5) . . ?
C13B C8B C12B 125.1(5) . . ?
C6A C1A Se1A 115.7(4) . . ?
C2A C1A Se1A 124.8(4) . . ?
C2A C1A C6A 119.4(5) . . ?
C8A C12A Ir1A 72.0(3) . . ?
C11A C12A Ir1A 70.7(2) . . ?
C11A C12A C8A 108.7(4) . . ?
C17A C12A Ir1A 125.8(3) . . ?
C17A C12A C8A 126.1(4) . . ?
C17A C12A C11A 125.1(5) . . ?
C11B C10B Ir1B 72.1(3) . . ?
C9B C10B Ir1B 71.7(3) . . ?
C9B C10B C11B 107.5(4) . . ?
C15B C10B Ir1B 130.5(4) . . ?
C15B C10B C11B 124.7(5) . . ?
C15B C10B C9B 126.8(5) . . ?
C32A C33A H33A 119.9(4) . . ?
C34A C33A H33A 119.9(3) . . ?
C34A C33A C32A 120.3(5) . . ?
H25B C25B C24B 120.0(3) . . ?
C26B C25B C24B 120.1(5) . . ?
C26B C25B H25B 120.0(3) . . ?
C22A C23A H23A 119.6(3) . . ?
C24A C23A H23A 119.6(3) . . ?
C24A C23A C22A 120.9(5) . . ?
C10A C11A Ir1A 71.2(3) . . ?
C12A C11A Ir1A 71.5(2) . . ?
C12A C11A C10A 107.9(4) . . ?
C16A C11A Ir1A 129.6(3) . . ?
C16A C11A C10A 126.8(4) . . ?
C16A C11A C12A 124.6(4) . . ?
H44A C44A C45A 120.1(3) . . ?
C43A C44A C45A 119.7(5) . . ?
C43A C44A H44A 120.1(3) . . ?
H25A C25A C26A 120.5(3) . . ?
C24A C25A C26A 119.0(5) . . ?
C24A C25A H25A 120.5(3) . . ?
C42A C41A P1A 118.2(4) . . ?
C46A C41A P1A 122.5(4) . . ?
C46A C41A C42A 119.1(4) . . ?
H15d C15A C10A 109.5 . . ?
H15e C15A C10A 109.5 . . ?
H15e C15A H15d 109.5 . . ?
H15f C15A C10A 109.5 . . ?
H15f C15A H15d 109.5 . . ?
H15f C15A H15e 109.5 . . ?
C36B C35B H35B 119.9(4) . . ?
C34B C35B H35B 119.9(3) . . ?
C34B C35B C36B 120.2(6) . . ?
C5A C4A H4A 119.9(3) . . ?
C3A C4A H4A 119.9(3) . . ?
C3A C4A C5A 120.3(5) . . ?
C34A C35A H35A 120.0(3) . . ?
C36A C35A H35A 120.0(4) . . ?
C36A C35A C34A 120.0(5) . . ?
C26A C21A P1A 122.8(4) . . ?
C22A C21A P1A 118.2(4) . . ?
C22A C21A C26A 118.7(5) . . ?
C25B C26B C21B 120.7(5) . . ?
H26B C26B C21B 119.7(3) . . ?
H26B C26B C25B 119.7(3) . . ?
C33A C32A C31A 120.5(5) . . ?
H32A C32A C31A 119.8(3) . . ?
H32A C32A C33A 119.8(4) . . ?
C44B C43B H43B 119.8(3) . . ?
C42B C43B H43B 119.8(3) . . ?
C42B C43B C44B 120.4(5) . . ?
H3B C3B C2B 119.3(3) . . ?
C4B C3B C2B 121.4(5) . . ?
C4B C3B H3B 119.3(3) . . ?
H6A C6A C1A 119.3(3) . . ?
C5A C6A C1A 121.3(5) . . ?
C5A C6A H6A 119.3(3) . . ?
C21A C22A C23A 119.6(5) . . ?
H22A C22A C23A 120.2(3) . . ?
H22A C22A C21A 120.2(3) . . ?
H13d C13A C8A 109.5 . . ?
H13e C13A C8A 109.5 . . ?
H13e C13A H13d 109.5 . . ?
H13f C13A C8A 109.5 . . ?
H13f C13A H13d 109.5 . . ?
H13f C13A H13e 109.5 . . ?
H42A C42A C41A 119.8(3) . . ?
C43A C42A C41A 120.4(5) . . ?
C43A C42A H42A 119.8(3) . . ?
H17b C17B H17a 109.5 . . ?
H17c C17B H17a 109.5 . . ?
H17c C17B H17b 109.5 . . ?
C12B C17B H17a 109.5 . . ?
C12B C17B H17b 109.5 . . ?
C12B C17B H17c 109.5 . . ?
C41A C46A C45A 120.2(5) . . ?
H46A C46A C45A 119.9(3) . . ?
H46A C46A C41A 119.9(3) . . ?
H6B C6B C1B 119.1(3) . . ?
C5B C6B C1B 121.8(5) . . ?
C5B C6B H6B 119.1(4) . . ?
C43B C44B C45B 119.8(5) . . ?
H44B C44B C45B 120.1(3) . . ?
H44B C44B C43B 120.1(3) . . ?
C10A C9A Ir1A 72.6(3) . . ?
C8A C9A Ir1A 73.6(3) . . ?
C8A C9A C10A 106.9(4) . . ?
C14A C9A Ir1A 129.3(3) . . ?
C14A C9A C10A 125.5(4) . . ?
C14A C9A C8A 126.3(4) . . ?
H14d C14A C9A 109.5 . . ?
H14e C14A C9A 109.5 . . ?
H14e C14A H14d 109.5 . . ?
H14f C14A C9A 109.5 . . ?
H14f C14A H14d 109.5 . . ?
H14f C14A H14e 109.5 . . ?
C35A C34A C33A 119.9(5) . . ?
H34A C34A C33A 120.1(3) . . ?
H34A C34A C35A 120.1(3) . . ?
C8B C9B Ir1B 71.0(3) . . ?
C10B C9B Ir1B 70.3(3) . . ?
C10B C9B C8B 109.0(4) . . ?
C14B C9B Ir1B 126.3(4) . . ?
C14B C9B C8B 125.3(5) . . ?
C14B C9B C10B 125.6(5) . . ?
O2A C7A O1A 119.7(5) . . ?
C2A C7A O1A 116.9(5) . . ?
C2A C7A O2A 123.4(4) . . ?
C7A C2A C1A 125.3(4) . . ?
C3A C2A C1A 118.0(5) . . ?
C3A C2A C7A 116.4(5) . . ?
C6A C5A C4A 119.3(5) . . ?
H5A C5A C4A 120.4(3) . . ?
H5A C5A C6A 120.4(3) . . ?
C35A C36A C31A 120.6(5) . . ?
H36A C36A C31A 119.7(3) . . ?
H36A C36A C35A 119.7(4) . . ?
C11B C12B Ir1B 71.7(3) . . ?
C8B C12B Ir1B 70.6(3) . . ?
C8B C12B C11B 108.3(4) . . ?
C17B C12B Ir1B 126.0(3) . . ?
C17B C12B C11B 127.3(5) . . ?
C17B C12B C8B 124.3(5) . . ?
H22B C22B C21B 119.9(3) . . ?
C23B C22B C21B 120.3(5) . . ?
C23B C22B H22B 119.9(3) . . ?
H36B C36B C35B 119.8(4) . . ?
C31B C36B C35B 120.4(5) . . ?
C31B C36B H36B 119.8(3) . . ?
H16d C16A C11A 109.5 . . ?
H16e C16A C11A 109.5 . . ?
H16e C16A H16d 109.5 . . ?
H16f C16A C11A 109.5 . . ?
H16f C16A H16d 109.5 . . ?
H16f C16A H16e 109.5 . . ?
C25A C24A C23A 120.3(5) . . ?
H24A C24A C23A 119.9(3) . . ?
H24A C24A C25A 119.9(3) . . ?
H13a C13B C8B 109.5 . . ?
H13b C13B C8B 109.5 . . ?
H13b C13B H13a 109.5 . . ?
H13c C13B C8B 109.5 . . ?
H13c C13B H13a 109.5 . . ?
H13c C13B H13b 109.5 . . ?
C46B C41B P1B 117.5(4) . . ?
C42B C41B P1B 124.0(4) . . ?
C42B C41B C46B 118.5(4) . . ?
H16a C16B C11B 109.5 . . ?
H16b C16B C11B 109.5 . . ?
H16b C16B H16a 109.5 . . ?
H16c C16B C11B 109.5 . . ?
H16c C16B H16a 109.5 . . ?
H16c C16B H16b 109.5 . . ?
C33B C32B H32B 119.9(4) . . ?
C31B C32B H32B 119.9(3) . . ?
C31B C32B C33B 120.2(5) . . ?
C2A C3A C4A 121.6(5) . . ?
H3A C3A C4A 119.2(3) . . ?
H3A C3A C2A 119.2(3) . . ?
H33B C33B C32B 120.0(4) . . ?
C34B C33B C32B 119.9(5) . . ?
C34B C33B H33B 120.0(3) . . ?
C41B C42B C43B 120.1(5) . . ?
H42B C42B C43B 119.9(3) . . ?
H42B C42B C41B 119.9(3) . . ?
C36B C31B P1B 117.5(4) . . ?
C32B C31B P1B 123.3(4) . . ?
C32B C31B C36B 118.8(5) . . ?
C22B C23B C24B 120.2(5) . . ?
H23B C23B C24B 119.9(3) . . ?
H23B C23B C22B 119.9(3) . . ?
H14a C14B C9B 109.5 . . ?
H14b C14B C9B 109.5 . . ?
H14b C14B H14a 109.5 . . ?
H14c C14B C9B 109.5 . . ?
H14c C14B H14a 109.5 . . ?
H14c C14B H14b 109.5 . . ?
H4B C4B C3B 120.0(3) . . ?
C5B C4B C3B 120.0(5) . . ?
C5B C4B H4B 120.0(3) . . ?
C4B C5B C6B 118.9(5) . . ?
H5B C5B C6B 120.6(4) . . ?
H5B C5B C4B 120.6(3) . . ?
C33B C34B C35B 120.4(5) . . ?
H34B C34B C35B 119.8(3) . . ?
H34B C34B C33B 119.8(3) . . ?
C42A C43A C44A 120.2(5) . . ?
H43A C43A C44A 119.9(3) . . ?
H43A C43A C42A 119.9(3) . . ?
H17d C17A C12A 109.5 . . ?
H17e C17A C12A 109.5 . . ?
H17e C17A H17d 109.5 . . ?
H17f C17A C12A 109.5 . . ?
H17f C17A H17d 109.5 . . ?
H17f C17A H17e 109.5 . . ?
H3d O3 H3c 104.5 . . ?
H15a C15B C10B 109.5 . . ?
H15b C15B C10B 109.5 . . ?
H15b C15B H15a 109.5 . . ?
H15c C15B C10B 109.5 . . ?
H15c C15B H15a 109.5 . . ?
H15c C15B H15b 109.5 . . ?
C75B O2BA Ir1B 131.1(7) . . ?
O1C C7B C1B 122(2) . . ?
O2C C7B C1B 117(2) . . ?
O2C C7B O1C 121(2) . . ?
C7B O2C Ir1B 134.1(18) . . ?
O2BA C75B C2B 120.2(8) . . ?
O1B C75B C2B 119.4(9) . . ?
O1B C75B O2BA 120.4(11) . . ?

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
Ir1B C11B C10B C9B 63.4(3) . . . . ?
Ir1B C11B C10B C15B -127.3(3) . . . . ?
Ir1B C11B C12B C8B -61.5(3) . . . . ?
Ir1B C11B C12B C17B 121.8(3) . . . . ?
Ir1B C8B C9B C10B -60.3(3) . . . . ?
Ir1B C8B C9B C14B 121.6(3) . . . . ?
Ir1B C8B C12B C11B 62.2(3) . . . . ?
Ir1B C8B C12B C17B -121.0(3) . . . . ?
Ir1B C10B C11B C12B -60.9(3) . . . . ?
Ir1B C10B C11B C16B 124.7(3) . . . . ?
Ir1B C10B C9B C8B 60.8(3) . . . . ?
Ir1B C10B C9B C14B -121.2(3) . . . . ?
Ir1B C9B C8B C12B 62.4(3) . . . . ?
Ir1B C9B C8B C13B -123.3(3) . . . . ?
Ir1B C9B C10B C11B -63.6(3) . . . . ?
Ir1B C9B C10B C15B 127.3(3) . . . . ?
Ir1B C12B C11B C10B 60.2(3) . . . . ?
Ir1B C12B C11B C16B -125.6(3) . . . . ?
Ir1B C12B C8B C9B -62.7(3) . . . . ?
Ir1B C12B C8B C13B 122.8(3) . . . . ?
Ir1B O2BA C75B C2B -8.0(8) . . . . ?
Ir1B O2BA C75B O1B 173.0(9) . . . . ?
Ir1B O2C C7B C1B -16(2) . . . . ?
Ir1B O2C C7B O1C 160(2) . . . . ?
Ir1A O2A C7A O1A -171.2(4) . . . . ?
Ir1A O2A C7A C2A 9.5(4) . . . . ?
Ir1A C10A C11A C12A -62.4(3) . . . . ?
Ir1A C10A C11A C16A 125.9(3) . . . . ?
Ir1A C10A C9A C8A 66.1(3) . . . . ?
Ir1A C10A C9A C14A -126.3(3) . . . . ?
Ir1A C8A C12A C11A 61.6(3) . . . . ?
Ir1A C8A C12A C17A -121.7(3) . . . . ?
Ir1A C8A C9A C10A -65.5(3) . . . . ?
Ir1A C8A C9A C14A 127.1(3) . . . . ?
Ir1A C12A C8A C13A 123.7(3) . . . . ?
Ir1A C12A C8A C9A -57.9(3) . . . . ?
Ir1A C12A C11A C10A 62.3(3) . . . . ?
Ir1A C12A C11A C16A -125.9(3) . . . . ?
Ir1A C11A C10A C15A -125.2(3) . . . . ?
Ir1A C11A C10A C9A 58.9(3) . . . . ?
Ir1A C11A C12A C8A -62.3(3) . . . . ?
Ir1A C11A C12A C17A 120.8(3) . . . . ?
Ir1A C9A C10A C11A -60.5(3) . . . . ?
Ir1A C9A C10A C15A 123.6(3) . . . . ?
Ir1A C9A C8A C12A 59.8(3) . . . . ?
Ir1A C9A C8A C13A -121.9(3) . . . . ?
Se1A C1A C6A C5A 173.5(4) . . . . ?
Se1A C1A C2A C7A 0.1(5) . . . . ?
Se1A C1A C2A C3A -174.4(4) . . . . ?
Se1B C1B C2B Se1C 6.1(4) . . . . ?
Se1B C1B C2B C3B 178.4(4) . . . . ?
Se1B C1B C2B C75B -11.8(6) . . . . ?
Se1B C1B C6B C5B -179.6(4) . . . . ?
Se1B C1B C7B O1C -176.7(14) . . . . ?
Se1B C1B C7B O2C -0(3) . . . . ?
P1B C21B C26B C25B 174.5(4) . . . . ?
P1B C21B C22B C23B -173.8(5) . . . . ?
P1B C41B C46B C45B -179.7(4) . . . . ?
P1B C41B C42B C43B -179.2(4) . . . . ?
P1B C31B C36B C35B -173.6(4) . . . . ?
P1B C31B C32B C33B 171.9(4) . . . . ?
P1A C31A C32A C33A 173.0(4) . . . . ?
P1A C31A C36A C35A -172.6(4) . . . . ?
P1A C41A C42A C43A 177.0(4) . . . . ?
P1A C41A C46A C45A -176.7(4) . . . . ?
P1A C21A C26A C25A -171.2(4) . . . . ?
P1A C21A C22A C23A 174.2(4) . . . . ?
Se1C C2B C1B C6B -174.5(4) . . . . ?
Se1C C2B C1B C7B 18.6(12) . . . . ?
Se1C C2B C3B C4B 172.5(5) . . . . ?
Se1C C2B C75B O2BA -11.7(15) . . . . ?
Se1C C2B C75B O1B 167.3(9) . . . . ?
O1A C7A C2A C1A -152.7(4) . . . . ?
O1A C7A C2A C3A 21.8(5) . . . . ?
O2A C7A C2A C1A 26.6(6) . . . . ?
O2A C7A C2A C3A -158.9(5) . . . . ?
C45A C44A C43A C42A 0.1(6) . . . . ?
C45A C46A C41A C42A -2.5(6) . . . . ?
C10A C11A C12A C8A -0.1(4) . . . . ?
C10A C11A C12A C17A -176.9(4) . . . . ?
C10A C9A C8A C12A -5.7(4) . . . . ?
C10A C9A C8A C13A 172.7(4) . . . . ?
C45B C46B C41B C42B 1.9(6) . . . . ?
C45B C44B C43B C42B 1.0(6) . . . . ?
C1B C2B C3B C4B 0.7(6) . . . . ?
C1B C2B C75B O2BA 45.2(7) . . . . ?
C1B C2B C75B O1B -135.8(8) . . . . ?
C1B C6B C5B C4B 1.8(7) . . . . ?
C11B C10B C9B C8B -2.8(4) . . . . ?
C11B C10B C9B C14B 175.2(4) . . . . ?
C11B C12B C8B C9B -0.5(4) . . . . ?
C11B C12B C8B C13B -175.0(4) . . . . ?
C26A C25A C24A C23A -0.2(6) . . . . ?
C26A C21A C22A C23A 0.8(5) . . . . ?
C46B C41B C42B C43B -0.9(6) . . . . ?
C8A C12A C11A C16A 171.8(4) . . . . ?
C2B C3B C4B C5B 2.0(7) . . . . ?
C31A C32A C33A C34A -1.2(6) . . . . ?
C31A C36A C35A C34A -0.5(6) . . . . ?
C24B C25B C26B C21B -0.4(6) . . . . ?
C24B C23B C22B C21B -0.6(7) . . . . ?
C8B C9B C10B C15B -171.9(4) . . . . ?
C1A C6A C5A C4A 2.0(6) . . . . ?
C1A C2A C3A C4A 0.5(6) . . . . ?
C33A C34A C35A C36A 0.6(6) . . . . ?
C44A C43A C42A C41A -1.4(7) . . . . ?
C35B C36B C31B C32B -0.5(6) . . . . ?
C35B C34B C33B C32B 1.0(7) . . . . ?
C4A C3A C2A C7A -174.5(5) . . . . ?
C3B C4B C5B C6B -3.2(7) . . . . ?
C36B C31B C32B C33B -0.8(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 2.914
_oxdiff_exptl_absorpt_empirical_full_min 0.564
