#------------------------------------------------------------------------------
#$Date: 2022-03-05 01:57:10 +0200 (Sat, 05 Mar 2022) $
#$Revision: 273445 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/96/7709658.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7709658
loop_
_publ_author_name
'Drescher, Wiebke'
'Kleeberg, Christian'
_publ_section_title
;
 Ligand properties of boryl ligands in bis-boryl rhodium(iii) complexes: a
 case study
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT04276A
_journal_year                    2022
_chemical_formula_moiety
'C48 H45 B2 Cl O4 P2 Rh, 3.5(C H2 Cl2), 0.6(C5 H12)'
_chemical_formula_sum            'C54.5 H59.2 B2 Cl8 O4 P2 Rh'
_chemical_formula_weight         1248.41
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-02-02 deposited with the CCDC.	2022-02-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.632(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.2915(2)
_cell_length_b                   21.8994(4)
_cell_length_c                   23.4243(5)
_cell_measurement_reflns_used    70441
_cell_measurement_temperature    102(2)
_cell_measurement_theta_max      32.418
_cell_measurement_theta_min      2.531
_cell_volume                     5764.33(19)
_computing_cell_refinement
;
 CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
;
_computing_data_collection
;
 CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
;
_computing_data_reduction
;
 CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
;
_computing_molecular_graphics
;
 K. Brandenburg, 2017, Diamond 4.4.1, Crystal Impact GbR, Bonn, Germany.
;
_computing_publication_material
;
 Olex2 (Dolomanov et al., J. Appl. Cryst., 2009, 42, 339-341)
;
_computing_structure_refinement
;
 SHELXL-2018/3 (G. M. Sheldrick, Acta Cryst., 2015, C71, 3--8)
;
_computing_structure_solution
;
 SHELXT (Ver. 2014/5) (G. M. Sheldrick, Acta Cryst., 2015, A71, 3--8)
;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      102(2)
_diffrn_detector_area_resol_mean 16.1419
_diffrn_detector_type            EOS
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction, Xcalibur, EOS'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            356145
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        30.000
_diffrn_reflns_theta_max         32.983
_diffrn_reflns_theta_min         2.286
_exptl_absorpt_coefficient_mu    0.767
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92476
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
 Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
 
 Empirical correction (ABSPACK) includes:
     - Absorption correction using spherical harmonics
     - Frame scaling
;
_exptl_crystal_colour            'clear orange'
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_description       block
_exptl_crystal_F_000             2372
_exptl_crystal_recrystallization_method
;
 From solution in CH2Cl2 layered with n-pentane at -40 deg C.
;
_exptl_crystal_size_max          0.697
_exptl_crystal_size_mid          0.455
_exptl_crystal_size_min          0.411
_refine_diff_density_max         0.876
_refine_diff_density_min         -0.683
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     655
_refine_ls_number_reflns         20669
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0277P)²+6.1677P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0802
_refine_ls_wR_factor_ref         0.0839
_reflns_number_gt                17783
_reflns_number_total             20669
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt04276a2.cif
_cod_data_source_block           wo51wo
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7709658
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.73372(15) 0.67130(9) 0.27655(9) 0.0289(4) Uani 1 1 d . . . . .
C2 C 0.8111(2) 0.65349(16) 0.23834(13) 0.0634(9) Uani 1 1 d . . . . .
H2 H 0.784180 0.637620 0.201597 0.076 Uiso 1 1 calc R U . . .
C3 C 0.9318(2) 0.65997(15) 0.25646(15) 0.0625(8) Uani 1 1 d . . . . .
H3 H 0.988780 0.647666 0.231500 0.075 Uiso 1 1 calc R U . . .
C4 C 0.97047(17) 0.68339(10) 0.30878(12) 0.0413(5) Uani 1 1 d . . . . .
H4 H 1.053520 0.687627 0.319183 0.050 Uiso 1 1 calc R U . . .
C5 C 0.89094(15) 0.70126(10) 0.34740(10) 0.0324(4) Uani 1 1 d . . . . .
H5 H 0.917338 0.717692 0.383985 0.039 Uiso 1 1 calc R U . . .
C6 C 0.77165(14) 0.69380(7) 0.32965(8) 0.0218(3) Uani 1 1 d . . . . .
C7 C 0.33649(16) 0.60559(8) 0.19004(7) 0.0234(3) Uani 1 1 d . . . . .
C8 C 0.32140(16) 0.67295(8) 0.16934(7) 0.0237(3) Uani 1 1 d . . . . .
C9 C 0.4522(2) 0.57690(12) 0.17450(10) 0.0426(5) Uani 1 1 d . . . . .
H9A H 0.519555 0.602345 0.189488 0.064 Uiso 1 1 calc R U . . .
H9B H 0.450545 0.573926 0.132691 0.064 Uiso 1 1 calc R U . . .
H9C H 0.460712 0.535984 0.191357 0.064 Uiso 1 1 calc R U . . .
C10 C 0.2329(2) 0.56398(10) 0.17125(9) 0.0409(5) Uani 1 1 d . . . . .
H10A H 0.252111 0.522158 0.183855 0.061 Uiso 1 1 calc R U . . .
H10B H 0.217669 0.564922 0.129347 0.061 Uiso 1 1 calc R U . . .
H10C H 0.161908 0.577919 0.188389 0.061 Uiso 1 1 calc R U . . .
C11 C 0.3870(3) 0.69043(12) 0.11851(9) 0.0474(6) Uani 1 1 d . . . . .
H11A H 0.371113 0.733376 0.108791 0.071 Uiso 1 1 calc R U . . .
H11B H 0.359779 0.664677 0.085608 0.071 Uiso 1 1 calc R U . . .
H11C H 0.472676 0.684588 0.128203 0.071 Uiso 1 1 calc R U . . .
C12 C 0.1911(2) 0.69265(11) 0.15773(10) 0.0419(5) Uani 1 1 d . . . . .
H12A H 0.147726 0.681016 0.190304 0.063 Uiso 1 1 calc R U . . .
H12B H 0.155139 0.672516 0.122892 0.063 Uiso 1 1 calc R U . . .
H12C H 0.187097 0.737040 0.152575 0.063 Uiso 1 1 calc R U . . .
C13 C 0.28700(14) 0.83754(7) 0.27870(7) 0.0180(3) Uani 1 1 d . . . . .
C14 C 0.18124(14) 0.80466(7) 0.27260(7) 0.0195(3) Uani 1 1 d . . . . .
H14 H 0.178916 0.764354 0.287440 0.023 Uiso 1 1 calc R U . . .
C15 C 0.07886(16) 0.83051(8) 0.24488(8) 0.0255(3) Uani 1 1 d . . . . .
H15 H 0.006965 0.807721 0.240359 0.031 Uiso 1 1 calc R U . . .
C16 C 0.08176(17) 0.88967(9) 0.22382(8) 0.0281(4) Uani 1 1 d . . . . .
H16 H 0.011421 0.907539 0.205428 0.034 Uiso 1 1 calc R U . . .
C17 C 0.18682(17) 0.92276(8) 0.22950(7) 0.0260(3) Uani 1 1 d . . . . .
H17 H 0.188452 0.963221 0.214976 0.031 Uiso 1 1 calc R U . . .
C18 C 0.28940(16) 0.89686(8) 0.25635(7) 0.0236(3) Uani 1 1 d . . . . .
H18 H 0.361682 0.919357 0.259635 0.028 Uiso 1 1 calc R U . . .
C19 C 0.53812(14) 0.82425(7) 0.27162(8) 0.0222(3) Uani 1 1 d . . . . .
C20 C 0.51656(18) 0.82263(8) 0.21200(9) 0.0293(4) Uani 1 1 d . . . . .
H20 H 0.438346 0.815183 0.194560 0.035 Uiso 1 1 calc R U . . .
C21 C 0.6093(2) 0.83190(10) 0.17794(10) 0.0380(5) Uani 1 1 d . . . . .
H21 H 0.594299 0.830564 0.137339 0.046 Uiso 1 1 calc R U . . .
C22 C 0.7240(2) 0.84311(10) 0.20319(12) 0.0428(6) Uani 1 1 d . . . . .
C23 C 0.74473(18) 0.84583(11) 0.26177(11) 0.0427(6) Uani 1 1 d . . . . .
H23 H 0.822712 0.854295 0.278981 0.051 Uiso 1 1 calc R U . . .
C24 C 0.65305(16) 0.83635(9) 0.29638(10) 0.0324(4) Uani 1 1 d . . . . .
H24 H 0.668812 0.838139 0.336939 0.039 Uiso 1 1 calc R U . . .
C25 C 0.44976(15) 0.84698(7) 0.38178(7) 0.0218(3) Uani 1 1 d . . . . .
C26 C 0.3804(2) 0.89663(10) 0.39521(10) 0.0396(5) Uani 1 1 d . . . . .
H26 H 0.316372 0.909852 0.368750 0.048 Uiso 1 1 calc R U . . .
C27 C 0.4047(3) 0.92683(13) 0.44720(13) 0.0644(9) Uani 1 1 d . . . . .
H27 H 0.357099 0.960650 0.456111 0.077 Uiso 1 1 calc R U . . .
C28 C 0.4978(3) 0.90796(13) 0.48619(13) 0.0613(8) Uani 1 1 d . . . . .
H28 H 0.514393 0.929016 0.521528 0.074 Uiso 1 1 calc R U . . .
C29 C 0.5663(2) 0.85860(10) 0.47358(10) 0.0398(5) Uani 1 1 d . . . . .
H29 H 0.630233 0.845638 0.500213 0.048 Uiso 1 1 calc R U . . .
C30 C 0.54198(16) 0.82788(8) 0.42211(8) 0.0262(3) Uani 1 1 d . . . . .
H30 H 0.588525 0.793371 0.414055 0.031 Uiso 1 1 calc R U . . .
C31 C 0.31561(13) 0.55347(7) 0.38716(6) 0.0157(2) Uani 1 1 d . . . . .
C32 C 0.33128(15) 0.49540(7) 0.41147(7) 0.0204(3) Uani 1 1 d . . . . .
H32 H 0.406852 0.483746 0.429590 0.025 Uiso 1 1 calc R U . . .
C33 C 0.23652(16) 0.45465(8) 0.40919(8) 0.0258(3) Uani 1 1 d . . . . .
H33 H 0.247164 0.415327 0.426046 0.031 Uiso 1 1 calc R U . . .
C34 C 0.12648(16) 0.47144(9) 0.38231(9) 0.0284(4) Uani 1 1 d . . . . .
H34 H 0.061724 0.443609 0.380967 0.034 Uiso 1 1 calc R U . . .
C35 C 0.11052(15) 0.52849(9) 0.35743(9) 0.0279(4) Uani 1 1 d . . . . .
H35 H 0.035227 0.539542 0.338590 0.034 Uiso 1 1 calc R U . . .
C36 C 0.20485(14) 0.56981(7) 0.35998(7) 0.0209(3) Uani 1 1 d . . . . .
H36 H 0.193584 0.609117 0.343169 0.025 Uiso 1 1 calc R U . . .
C37 C 0.56630(13) 0.56298(6) 0.37788(6) 0.0158(2) Uani 1 1 d . . . . .
C38 C 0.66699(16) 0.55756(8) 0.41707(8) 0.0265(3) Uani 1 1 d . . . . .
H38 H 0.667752 0.575453 0.454054 0.032 Uiso 1 1 calc R U . . .
C39 C 0.76640(16) 0.52599(9) 0.40211(10) 0.0333(4) Uani 1 1 d . . . . .
H39 H 0.835030 0.522859 0.428855 0.040 Uiso 1 1 calc R U . . .
C40 C 0.76616(15) 0.49936(8) 0.34911(10) 0.0295(4) Uani 1 1 d . . . . .
H40 H 0.834253 0.477728 0.339333 0.035 Uiso 1 1 calc R U . . .
C41 C 0.66616(16) 0.50404(8) 0.30971(8) 0.0278(3) Uani 1 1 d . . . . .
H41 H 0.665738 0.485474 0.273034 0.033 Uiso 1 1 calc R U . . .
C42 C 0.56715(14) 0.53582(8) 0.32396(7) 0.0217(3) Uani 1 1 d . . . . .
H42 H 0.499192 0.539164 0.296824 0.026 Uiso 1 1 calc R U . . .
C43 C 0.46528(14) 0.62771(7) 0.46749(6) 0.0175(3) Uani 1 1 d . . . . .
C44 C 0.55207(16) 0.67156(8) 0.48279(7) 0.0222(3) Uani 1 1 d . . . . .
H44 H 0.594888 0.689421 0.454095 0.027 Uiso 1 1 calc R U . . .
C45 C 0.57649(18) 0.68935(8) 0.53956(8) 0.0284(4) Uani 1 1 d . . . . .
H45 H 0.635844 0.719253 0.549613 0.034 Uiso 1 1 calc R U . . .
C46 C 0.5144(2) 0.66356(9) 0.58149(8) 0.0337(4) Uani 1 1 d . . . . .
H46 H 0.531442 0.675610 0.620392 0.040 Uiso 1 1 calc R U . . .
C47 C 0.4278(2) 0.62030(10) 0.56692(8) 0.0339(4) Uani 1 1 d . . . . .
H47 H 0.385266 0.602685 0.595861 0.041 Uiso 1 1 calc R U . . .
C48 C 0.40230(17) 0.60229(8) 0.50978(7) 0.0249(3) Uani 1 1 d . . . . .
H48 H 0.342132 0.572767 0.499859 0.030 Uiso 1 1 calc R U . . .
C50 C 0.0276(3) 0.85013(16) 0.4059(2) 0.0854(13) Uani 1 1 d . . . . .
H50A H 0.092260 0.845509 0.437365 0.102 Uiso 1 1 calc R U . . .
H50B H 0.036384 0.817102 0.377815 0.102 Uiso 1 1 calc R U . . .
B1 B 0.57328(15) 0.69168(7) 0.32098(7) 0.0164(3) Uani 1 1 d . . . . .
B2 B 0.37696(14) 0.67070(8) 0.26642(7) 0.0157(3) Uani 1 1 d . . . . .
O1 O 0.61130(11) 0.66987(7) 0.26997(6) 0.0283(3) Uani 1 1 d . . . . .
O2 O 0.67443(10) 0.70673(6) 0.35873(5) 0.0221(2) Uani 1 1 d . . . . .
O3 O 0.34740(11) 0.61126(5) 0.25244(5) 0.0212(2) Uani 1 1 d . . . . .
O4 O 0.36893(11) 0.70789(5) 0.21907(5) 0.0202(2) Uani 1 1 d . . . . .
P1 P 0.41908(3) 0.80304(2) 0.31574(2) 0.01593(7) Uani 1 1 d . . . . .
P2 P 0.43639(3) 0.60841(2) 0.39167(2) 0.01308(6) Uani 1 1 d . . . . .
Cl1 Cl 0.24546(3) 0.72640(2) 0.40255(2) 0.01937(7) Uani 1 1 d . . . . .
Cl4 Cl -0.11009(7) 0.84175(4) 0.43419(4) 0.0685(2) Uani 1 1 d . . . . .
Cl5 Cl 0.04297(7) 0.91991(3) 0.37275(3) 0.05589(17) Uani 1 1 d . . . . .
Rh1 Rh 0.41078(2) 0.70251(2) 0.34620(2) 0.01207(3) Uani 1 1 d . . . . .
C49 C 0.9803(2) 0.35790(11) 0.52574(10) 0.0414(5) Uani 0.610(18) 1 d D . P A 1
H49A H 0.926992 0.323789 0.534010 0.050 Uiso 1 1 calc R U . A 1
H49B H 1.004585 0.379274 0.562253 0.050 Uiso 1 1 calc R U . A 1
Cl2 Cl 1.1076(3) 0.32862(19) 0.49699(15) 0.0375(5) Uani 0.610(18) 1 d D . P A 1
Cl3 Cl 0.9049(5) 0.4078(4) 0.4784(2) 0.0880(15) Uani 0.610(18) 1 d D . P A 1
C49A C 0.9803(2) 0.35790(11) 0.52574(10) 0.0414(5) Uani 0.390(18) 1 d D . P A 2
Cl2A Cl 1.0913(8) 0.3220(4) 0.4917(4) 0.0628(17) Uani 0.390(18) 1 d D . P A 2
Cl3A Cl 0.9244(6) 0.4228(2) 0.4892(3) 0.0695(14) Uani 0.390(18) 1 d D . P A 2
C51 C 0.3042(7) 0.7759(5) 0.5373(4) 0.047(3) Uani 0.575(13) 1 d D . P B 3
H51A H 0.333426 0.801731 0.506961 0.057 Uiso 0.575(13) 1 calc R U P B 3
H51B H 0.321870 0.732665 0.529115 0.057 Uiso 0.575(13) 1 calc R U P B 3
Cl6 Cl 0.1520(4) 0.7862(3) 0.5398(2) 0.0883(12) Uani 0.575(13) 1 d D . P B 3
Cl7 Cl 0.3725(5) 0.7973(3) 0.6054(2) 0.0695(15) Uani 0.575(13) 1 d D . P B 3
C51A C 0.3074(7) 0.7927(7) 0.5340(4) 0.042(3) Uani 0.425(13) 1 d D . P B 4
H51C H 0.307037 0.822912 0.502525 0.050 Uiso 0.425(13) 1 calc R U P B 4
H51D H 0.340787 0.754311 0.519983 0.050 Uiso 0.425(13) 1 calc R U P B 4
Cl6A Cl 0.1590(5) 0.7786(2) 0.5465(2) 0.0551(10) Uani 0.425(13) 1 d D . P B 4
Cl7A Cl 0.4054(3) 0.8195(3) 0.59192(11) 0.0494(9) Uani 0.425(13) 1 d D . P B 4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C6 C1 C2 122.35(19) . . ?
C6 C1 O1 109.38(15) . . ?
C2 C1 O1 128.3(2) . . ?
C1 C2 C3 116.1(2) . . ?
C1 C2 H2 122.0 . . ?
C3 C2 H2 122.0 . . ?
C4 C3 C2 122.0(2) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C3 C4 C5 121.39(19) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C6 C5 C4 116.3(2) . . ?
C6 C5 H5 121.8 . . ?
C4 C5 H5 121.8 . . ?
C1 C6 O2 109.30(14) . . ?
C1 C6 C5 121.76(17) . . ?
O2 C6 C5 128.94(18) . . ?
O3 C7 C10 109.22(15) . . ?
O3 C7 C9 106.48(14) . . ?
C10 C7 C9 109.76(17) . . ?
O3 C7 C8 103.12(12) . . ?
C10 C7 C8 114.96(16) . . ?
C9 C7 C8 112.71(17) . . ?
O4 C8 C11 109.10(15) . . ?
O4 C8 C12 105.47(15) . . ?
C11 C8 C12 108.98(18) . . ?
O4 C8 C7 103.23(12) . . ?
C11 C8 C7 115.99(17) . . ?
C12 C8 C7 113.33(16) . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 H12A 109.5 . . ?
C8 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C8 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 119.31(15) . . ?
C14 C13 P1 119.41(11) . . ?
C18 C13 P1 121.28(13) . . ?
C15 C14 C13 120.27(15) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C16 C15 C14 119.92(17) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C17 C16 C15 120.27(16) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C18 C17 C16 119.98(16) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C13 120.23(16) . . ?
C17 C18 H18 119.9 . . ?
C13 C18 H18 119.9 . . ?
C24 C19 C20 119.05(16) . . ?
C24 C19 P1 121.16(14) . . ?
C20 C19 P1 119.50(14) . . ?
C21 C20 C19 120.2(2) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C22 C21 C20 120.2(2) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C23 C22 C21 119.55(18) . . ?
C22 C23 C24 120.9(2) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C23 C24 C19 120.1(2) . . ?
C23 C24 H24 120.0 . . ?
C19 C24 H24 120.0 . . ?
C26 C25 C30 118.56(17) . . ?
C26 C25 P1 122.56(14) . . ?
C30 C25 P1 118.77(13) . . ?
C27 C26 C25 120.1(2) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C28 C27 C26 120.5(2) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C29 C28 C27 119.9(2) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C28 C29 C30 120.0(2) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C25 120.90(18) . . ?
C29 C30 H30 119.5 . . ?
C25 C30 H30 119.5 . . ?
C36 C31 C32 119.47(14) . . ?
C36 C31 P2 119.50(11) . . ?
C32 C31 P2 121.03(12) . . ?
C33 C32 C31 120.15(15) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C34 C33 C32 119.95(16) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C35 C34 C33 120.33(16) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C34 C35 C36 120.05(17) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C31 C36 C35 120.04(15) . . ?
C31 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C38 C37 C42 118.78(15) . . ?
C38 C37 P2 123.15(12) . . ?
C42 C37 P2 117.93(11) . . ?
C39 C38 C37 120.13(17) . . ?
C39 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
C40 C39 C38 120.61(17) . . ?
C40 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C39 C40 C41 119.93(16) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C42 C41 C40 119.94(17) . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C41 C42 C37 120.60(15) . . ?
C41 C42 H42 119.7 . . ?
C37 C42 H42 119.7 . . ?
C48 C43 C44 119.23(15) . . ?
C48 C43 P2 123.07(13) . . ?
C44 C43 P2 117.66(12) . . ?
C45 C44 C43 120.58(16) . . ?
C45 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
C46 C45 C44 119.97(18) . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C47 C46 C45 120.09(17) . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C46 C47 C48 120.30(18) . . ?
C46 C47 H47 119.8 . . ?
C48 C47 H47 119.8 . . ?
C43 C48 C47 119.82(17) . . ?
C43 C48 H48 120.1 . . ?
C47 C48 H48 120.1 . . ?
Cl5 C50 Cl4 113.14(17) . . ?
Cl5 C50 H50A 109.0 . . ?
Cl4 C50 H50A 109.0 . . ?
Cl5 C50 H50B 109.0 . . ?
Cl4 C50 H50B 109.0 . . ?
H50A C50 H50B 107.8 . . ?
O1 B1 O2 108.58(13) . . ?
O1 B1 Rh1 131.61(12) . . ?
O2 B1 Rh1 119.81(12) . . ?
O4 B2 O3 111.97(13) . . ?
O4 B2 Rh1 122.76(12) . . ?
O3 B2 Rh1 124.96(11) . . ?
C1 O1 B1 106.67(14) . . ?
C6 O2 B1 106.08(13) . . ?
B2 O3 C7 108.28(12) . . ?
B2 O4 C8 109.01(12) . . ?
C13 P1 C25 105.33(8) . . ?
C13 P1 C19 103.80(7) . . ?
C25 P1 C19 104.80(8) . . ?
C13 P1 Rh1 119.08(5) . . ?
C25 P1 Rh1 104.46(5) . . ?
C19 P1 Rh1 117.89(5) . . ?
C31 P2 C43 105.79(7) . . ?
C31 P2 C37 103.92(7) . . ?
C43 P2 C37 103.20(7) . . ?
C31 P2 Rh1 120.15(5) . . ?
C43 P2 Rh1 104.07(5) . . ?
C37 P2 Rh1 117.87(5) . . ?
B2 Rh1 B1 77.20(7) . . ?
B2 Rh1 P1 93.05(5) . . ?
B1 Rh1 P1 87.46(5) . . ?
B2 Rh1 P2 97.09(5) . . ?
B1 Rh1 P2 87.34(5) . . ?
P1 Rh1 P2 167.299(15) . . ?
B2 Rh1 Cl1 119.60(5) . . ?
B1 Rh1 Cl1 163.20(5) . . ?
P1 Rh1 Cl1 91.086(13) . . ?
P2 Rh1 Cl1 90.545(13) . . ?
Cl3 C49 Cl2 110.78(19) . . ?
Cl3 C49 H49A 109.5 . . ?
Cl2 C49 H49A 109.5 . . ?
Cl3 C49 H49B 109.5 . . ?
Cl2 C49 H49B 109.5 . . ?
H49A C49 H49B 108.1 . . ?
Cl2A C49A Cl3A 112.7(3) . . ?
Cl6 C51 Cl7 106.3(5) . . ?
Cl6 C51 H51A 110.5 . . ?
Cl7 C51 H51A 110.5 . . ?
Cl6 C51 H51B 110.5 . . ?
Cl7 C51 H51B 110.5 . . ?
H51A C51 H51B 108.7 . . ?
Cl6A C51A Cl7A 117.8(6) . . ?
Cl6A C51A H51C 107.9 . . ?
Cl7A C51A H51C 107.9 . . ?
Cl6A C51A H51D 107.9 . . ?
Cl7A C51A H51D 107.9 . . ?
H51C C51A H51D 107.2 . . ?
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
C1 C6 1.367(3) . ?
C1 C2 1.368(3) . ?
C1 O1 1.376(2) . ?
C2 C3 1.394(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.360(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.392(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.380(2) . ?
C5 H5 0.9500 . ?
C6 O2 1.377(2) . ?
C7 O3 1.4601(19) . ?
C7 C10 1.513(3) . ?
C7 C9 1.525(3) . ?
C7 C8 1.557(2) . ?
C8 O4 1.452(2) . ?
C8 C11 1.512(3) . ?
C8 C12 1.532(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.390(2) . ?
C13 C18 1.402(2) . ?
C13 P1 1.8148(16) . ?
C14 C15 1.390(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.388(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.385(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.384(2) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.394(3) . ?
C19 C20 1.394(3) . ?
C19 P1 1.8340(16) . ?
C20 C21 1.393(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.392(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.370(4) . ?
C23 C24 1.392(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.394(3) . ?
C25 C30 1.399(2) . ?
C25 P1 1.8257(17) . ?
C26 C27 1.389(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.387(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.378(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.384(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.393(2) . ?
C31 C32 1.397(2) . ?
C31 P2 1.8140(15) . ?
C32 C33 1.390(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.386(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.383(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.394(2) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.394(2) . ?
C37 C42 1.397(2) . ?
C37 P2 1.8273(15) . ?
C38 C39 1.392(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.371(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.390(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.385(2) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C48 1.391(2) . ?
C43 C44 1.394(2) . ?
C43 P2 1.8236(15) . ?
C44 C45 1.387(2) . ?
C44 H44 0.9500 . ?
C45 C46 1.382(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.381(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.398(2) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C50 Cl5 1.731(3) . ?
C50 Cl4 1.758(3) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
B1 O1 1.393(2) . ?
B1 O2 1.413(2) . ?
B1 Rh1 1.9961(17) . ?
B2 O4 1.3718(19) . ?
B2 O3 1.375(2) . ?
B2 Rh1 1.9958(17) . ?
P1 Rh1 2.3191(4) . ?
P2 Rh1 2.3247(4) . ?
Cl1 Rh1 2.4464(4) . ?
C49 Cl3 1.721(3) . ?
C49 Cl2 1.767(4) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49A Cl2A 1.738(6) . ?
C49A Cl3A 1.746(5) . ?
C51 Cl6 1.740(7) . ?
C51 Cl7 1.766(7) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51A Cl6A 1.756(8) . ?
C51A Cl7A 1.765(8) . ?
C51A H51C 0.9900 . ?
C51A H51D 0.9900 . ?
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
C6 C1 C2 C3 -0.4(5) . . . . ?
O1 C1 C2 C3 -180.0(3) . . . . ?
C1 C2 C3 C4 -0.8(5) . . . . ?
C2 C3 C4 C5 1.0(5) . . . . ?
C3 C4 C5 C6 0.1(3) . . . . ?
C2 C1 C6 O2 -178.9(2) . . . . ?
O1 C1 C6 O2 0.7(2) . . . . ?
C2 C1 C6 C5 1.6(3) . . . . ?
O1 C1 C6 C5 -178.83(16) . . . . ?
C4 C5 C6 C1 -1.3(3) . . . . ?
C4 C5 C6 O2 179.24(17) . . . . ?
O3 C7 C8 O4 20.44(16) . . . . ?
C10 C7 C8 O4 139.21(16) . . . . ?
C9 C7 C8 O4 -93.99(16) . . . . ?
O3 C7 C8 C11 139.69(17) . . . . ?
C10 C7 C8 C11 -101.5(2) . . . . ?
C9 C7 C8 C11 25.3(2) . . . . ?
O3 C7 C8 C12 -93.14(17) . . . . ?
C10 C7 C8 C12 25.6(2) . . . . ?
C9 C7 C8 C12 152.44(16) . . . . ?
C18 C13 C14 C15 -0.3(2) . . . . ?
P1 C13 C14 C15 179.35(13) . . . . ?
C13 C14 C15 C16 -0.8(3) . . . . ?
C14 C15 C16 C17 1.0(3) . . . . ?
C15 C16 C17 C18 -0.1(3) . . . . ?
C16 C17 C18 C13 -1.1(3) . . . . ?
C14 C13 C18 C17 1.3(2) . . . . ?
P1 C13 C18 C17 -178.41(13) . . . . ?
C24 C19 C20 C21 1.2(3) . . . . ?
P1 C19 C20 C21 -172.79(15) . . . . ?
C19 C20 C21 C22 -0.3(3) . . . . ?
C20 C21 C22 C23 -0.9(3) . . . . ?
C21 C22 C23 C24 1.3(3) . . . . ?
C22 C23 C24 C19 -0.4(3) . . . . ?
C20 C19 C24 C23 -0.8(3) . . . . ?
P1 C19 C24 C23 173.01(16) . . . . ?
C30 C25 C26 C27 1.2(4) . . . . ?
P1 C25 C26 C27 177.2(2) . . . . ?
C25 C26 C27 C28 0.0(5) . . . . ?
C26 C27 C28 C29 -0.5(6) . . . . ?
C27 C28 C29 C30 -0.1(5) . . . . ?
C28 C29 C30 C25 1.3(4) . . . . ?
C26 C25 C30 C29 -1.9(3) . . . . ?
P1 C25 C30 C29 -178.03(16) . . . . ?
C36 C31 C32 C33 -0.9(2) . . . . ?
P2 C31 C32 C33 177.89(13) . . . . ?
C31 C32 C33 C34 0.6(3) . . . . ?
C32 C33 C34 C35 0.3(3) . . . . ?
C33 C34 C35 C36 -0.9(3) . . . . ?
C32 C31 C36 C35 0.3(2) . . . . ?
P2 C31 C36 C35 -178.47(14) . . . . ?
C34 C35 C36 C31 0.6(3) . . . . ?
C42 C37 C38 C39 0.5(3) . . . . ?
P2 C37 C38 C39 -175.15(15) . . . . ?
C37 C38 C39 C40 -0.7(3) . . . . ?
C38 C39 C40 C41 0.3(3) . . . . ?
C39 C40 C41 C42 0.3(3) . . . . ?
C40 C41 C42 C37 -0.4(3) . . . . ?
C38 C37 C42 C41 0.0(2) . . . . ?
P2 C37 C42 C41 175.94(14) . . . . ?
C48 C43 C44 C45 0.6(3) . . . . ?
P2 C43 C44 C45 178.51(14) . . . . ?
C43 C44 C45 C46 0.0(3) . . . . ?
C44 C45 C46 C47 -0.3(3) . . . . ?
C45 C46 C47 C48 0.0(3) . . . . ?
C44 C43 C48 C47 -0.9(3) . . . . ?
P2 C43 C48 C47 -178.64(15) . . . . ?
C46 C47 C48 C43 0.5(3) . . . . ?
C6 C1 O1 B1 -0.6(2) . . . . ?
C2 C1 O1 B1 179.0(3) . . . . ?
O2 B1 O1 C1 0.28(19) . . . . ?
Rh1 B1 O1 C1 -178.81(14) . . . . ?
C1 C6 O2 B1 -0.48(18) . . . . ?
C5 C6 O2 B1 178.99(17) . . . . ?
O1 B1 O2 C6 0.12(17) . . . . ?
Rh1 B1 O2 C6 179.34(11) . . . . ?
O4 B2 O3 C7 9.49(18) . . . . ?
Rh1 B2 O3 C7 -176.76(12) . . . . ?
C10 C7 O3 B2 -141.16(16) . . . . ?
C9 C7 O3 B2 100.39(17) . . . . ?
C8 C7 O3 B2 -18.46(17) . . . . ?
O3 B2 O4 C8 4.82(18) . . . . ?
Rh1 B2 O4 C8 -169.09(11) . . . . ?
C11 C8 O4 B2 -139.74(17) . . . . ?
C12 C8 O4 B2 103.33(17) . . . . ?
C7 C8 O4 B2 -15.83(17) . . . . ?
C14 C13 P1 C25 -112.38(13) . . . . ?
C18 C13 P1 C25 67.29(15) . . . . ?
C14 C13 P1 C19 137.74(13) . . . . ?
C18 C13 P1 C19 -42.59(15) . . . . ?
C14 C13 P1 Rh1 4.28(15) . . . . ?
C18 C13 P1 Rh1 -176.04(11) . . . . ?
C26 C25 P1 C13 -1.19(19) . . . . ?
C30 C25 P1 C13 174.82(14) . . . . ?
C26 C25 P1 C19 107.97(18) . . . . ?
C30 C25 P1 C19 -76.02(15) . . . . ?
C26 C25 P1 Rh1 -127.44(17) . . . . ?
C30 C25 P1 Rh1 48.57(15) . . . . ?
C24 C19 P1 C13 145.42(15) . . . . ?
C20 C19 P1 C13 -40.75(15) . . . . ?
C24 C19 P1 C25 35.14(16) . . . . ?
C20 C19 P1 C25 -151.03(14) . . . . ?
C24 C19 P1 Rh1 -80.45(16) . . . . ?
C20 C19 P1 Rh1 93.37(14) . . . . ?
C36 C31 P2 C43 112.34(13) . . . . ?
C32 C31 P2 C43 -66.44(14) . . . . ?
C36 C31 P2 C37 -139.33(13) . . . . ?
C32 C31 P2 C37 41.90(14) . . . . ?
C36 C31 P2 Rh1 -4.82(15) . . . . ?
C32 C31 P2 Rh1 176.40(11) . . . . ?
C48 C43 P2 C31 0.36(16) . . . . ?
C44 C43 P2 C31 -177.43(13) . . . . ?
C48 C43 P2 C37 -108.50(15) . . . . ?
C44 C43 P2 C37 73.71(14) . . . . ?
C48 C43 P2 Rh1 127.87(14) . . . . ?
C44 C43 P2 Rh1 -49.92(13) . . . . ?
C38 C37 P2 C31 -120.31(14) . . . . ?
C42 C37 P2 C31 63.99(13) . . . . ?
C38 C37 P2 C43 -10.06(15) . . . . ?
C42 C37 P2 C43 174.23(12) . . . . ?
C38 C37 P2 Rh1 103.93(14) . . . . ?
C42 C37 P2 Rh1 -71.78(13) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 368.1 98.3 '[CH2Cl2], 1.2[C5 H12]'
2 0.500 0.500 0.000 368.1 98.3 '[CH2Cl2], 1.2[C5 H12]'
