#------------------------------------------------------------------------------
#$Date: 2020-10-04 06:06:31 +0300 (Sun, 04 Oct 2020) $
#$Revision: 257051 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/78/4517809.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_4517809
loop_
_publ_author_name
'Ryan, David E.'
'Andrea, Kori A.'
'Race, James J.'
'Boyd, Timothy M.'
'Lloyd-Jones, Guy C.'
'Weller, Andrew S.'
_publ_section_title
;
 Amine--Borane Dehydropolymerization Using Rh-Based Precatalysts: Resting
 State, Chain Control, and Efficient Polymer Synthesis
;
_journal_name_full               'ACS Catalysis'
_journal_page_first              7443
_journal_page_last               7448
_journal_paper_doi               10.1021/acscatal.0c02211
_journal_year                    2020
_chemical_formula_moiety         'C46 H39 O P2 Rh, 0.85(C6 H6)'
_chemical_formula_sum            'C51.1 H44.1 O P2 Rh'
_chemical_formula_weight         838.95
_chemical_name_systematic        Rh(Xantphos)(CH2Ph)
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-08-13
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-05-14 deposited with the CCDC.	2020-05-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.216(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.1346(11)
_cell_length_b                   10.4118(3)
_cell_length_c                   24.8442(14)
_cell_measurement_reflns_used    3555
_cell_measurement_temperature    149.99(16)
_cell_measurement_theta_max      74.2330
_cell_measurement_theta_min      4.5950
_cell_volume                     4130.7(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(16)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -73.00  31.00   1.00    5.00    --  -42.16  77.00 -30.00  104
  2  ω     -9.00  19.00   1.00    5.00    --  -42.16  38.00-180.00   28
  3  ω    -48.00  30.00   1.00    5.00    --  -42.16  38.00-120.00   78
  4  ω     89.00 124.00   1.00    5.00    --   42.16 178.00-180.00   35
  5  ω     89.00 124.00   1.00   32.50    --  111.00  45.00  90.00   35
  6  ω    126.00 173.00   1.00   32.50    --  111.00  45.00  90.00   47
  7  ω     46.00  97.00   1.00   32.50    --  111.00 -45.00 -30.00   51
  8  ω     48.00  91.00   1.00   32.50    --  111.00 -30.00 150.00   43
  9  ω     41.00 105.00   1.00   32.50    --  111.00 -95.00   0.00   64
 10  ω     97.00 171.00   1.00   32.50    --  111.00  45.00  60.00   74
 11  ω     51.00  92.00   1.00   32.50    --  111.00 -45.00-180.00   41
 12  ω     89.00 140.00   1.00   32.50    --  111.00  30.00   0.00   51
 13  ω    144.00 178.00   1.00   32.50    --  111.00  30.00   0.00   34
 14  ω     49.00  96.00   1.00   32.50    --  111.00 -45.00 120.00   47
 15  ω     44.00  85.00   1.00   32.50    --  111.00 -61.00 -30.00   41
 16  ω     36.00  78.00   1.00   32.50    --  111.00 -30.00-150.00   42
 17  ω     34.00  69.00   1.00   32.50    --  111.00 -15.00  90.00   35
 18  ω    122.00 147.00   1.00   32.50    --  111.00 -15.00  90.00   25
 19  ω     45.00  89.00   1.00   32.50    --  111.00 -30.00  30.00   44
 20  ω     96.00 157.00   1.00   32.50    --  111.00  30.00  30.00   61
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0653646000
_diffrn_orient_matrix_UB_12      0.0569677000
_diffrn_orient_matrix_UB_13      -0.0329117000
_diffrn_orient_matrix_UB_21      -0.0707615000
_diffrn_orient_matrix_UB_22      0.0619025000
_diffrn_orient_matrix_UB_23      -0.0396857000
_diffrn_orient_matrix_UB_31      0.0055598000
_diffrn_orient_matrix_UB_32      0.1218267000
_diffrn_orient_matrix_UB_33      0.0354869000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0815
_diffrn_reflns_av_unetI/netI     0.0929
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22824
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.594
_diffrn_reflns_theta_min         3.595
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.356
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73093
_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.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_description       block
_exptl_crystal_F_000             1735
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.196
_refine_diff_density_min         -2.220
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     572
_refine_ls_number_reflns         8496
_refine_ls_number_restraints     274
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1372
_refine_ls_R_factor_gt           0.0994
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1760P)²+5.4906P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2612
_refine_ls_wR_factor_ref         0.3060
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5457
_reflns_number_total             8496
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs0c02211_si_002.cif
_cod_data_source_block           Rh(Xantphos)(CH2Ph)
_cod_depositor_comments
'Adding full bibliography for 4517808--4517809.cif.'
_cod_original_formula_sum        'C51.10 H44.10 O P2 Rh'
_cod_database_code               4517809
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C50 H50 Rh1 P2 O1'
_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.
;
_reflns_odcompleteness_completeness 99.31
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C51-C50 \\sim C50-C49 \\sim C49-C48 \\sim C48-C47 \\sim C47-C52 \\sim C52-C51
 with sigma of 0.02
 C51-C47 \\sim C51-C47 \\sim C48-C50 \\sim C48-C52 \\sim C52-C50 \\sim C47-C49
 with sigma of 0.04
3. Restrained planarity
 C51, C50, C49, C48, C47, C52
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C2 \\sim C7 \\sim C3 \\sim C1 \\sim C6 \\sim C5 \\sim C4: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08
C7A \\sim C6A \\sim C5A \\sim C4A \\sim C3A \\sim C2A \\sim C1A: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
C51 \\sim C50 \\sim C49 \\sim C48 \\sim C47 \\sim C52: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
5. Rigid body (RIGU) restrains
 C2, C7, C3, C1, C6, C5, C4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C7A, C6A, C5A, C4A, C3A, C2A, C1A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C51, C50, C49, C48, C47, C52
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C7A)=Sof(H7A)=Sof(C6A)=Sof(H6A)=Sof(C5A)=Sof(H5A)=Sof(C4A)=Sof(H4A)=
 Sof(C3A)=Sof(H3A)=Sof(C2A)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=1-FVAR(1)
 Sof(C2)=Sof(C7)=Sof(H7)=Sof(C3)=Sof(H3)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C6)=
 Sof(H6)=Sof(C5)=Sof(H5)=Sof(C4)=Sof(H4)=FVAR(1)
 Sof(C51)=Sof(H51)=Sof(C50)=Sof(H50)=Sof(C49)=Sof(H49)=Sof(C48)=Sof(H48)=
 Sof(C47)=Sof(H47)=Sof(C52)=Sof(H52)=FVAR(2)
7.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B)
7.b Aromatic/amide H refined with riding coordinates:
 C35(H35), C33(H33), C34(H34), C9(H9), C31(H31), C45(H45), C27(H27), C30(H30),
 C10(H10), C44(H44), C13(H13), C43(H43), C25(H25), C28(H28), C29(H29), C23(H23),
  C19(H19), C7(H7), C24(H24), C11(H11), C12(H12), C3(H3), C22(H22), C21(H21),
 C17(H17), C18(H18), C15(H15), C6(H6), C16(H16), C5(H5), C4(H4), C7A(H7A),
 C6A(H6A), C5A(H5A), C4A(H4A), C3A(H3A), C51(H51), C50(H50), C49(H49), C48(H48),
  C47(H47), C52(H52)
7.c X=CH2 refined with riding coordinates:
 C1A(H1AA,H1AB)
7.d Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C), C39(H39A,H39B,H39C)
;
_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 1.566
_oxdiff_exptl_absorpt_empirical_full_min 0.723
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.33385(4) 0.73223(5) 0.32788(3) 0.0613(3) Uani 1 1 d . . . . .
P2 P 0.22068(15) 0.68130(17) 0.26822(8) 0.0573(5) Uani 1 1 d . . . . .
P1 P 0.29449(14) 0.66951(16) 0.40752(8) 0.0557(5) Uani 1 1 d . . . . .
O1 O 0.2463(4) 0.4563(5) 0.3359(2) 0.0585(14) Uani 1 1 d . . . . .
C35 C 0.4074(6) 0.2586(7) 0.4134(4) 0.063(2) Uani 1 1 d . . . . .
H35 H 0.432368 0.178358 0.412125 0.076 Uiso 1 1 calc R . . . .
C37 C 0.3101(5) 0.4164(6) 0.3767(3) 0.0524(17) Uani 1 1 d . . . . .
C33 C 0.3991(6) 0.4641(7) 0.4578(3) 0.059(2) Uani 1 1 d . . . . .
H33 H 0.418725 0.519620 0.486073 0.071 Uiso 1 1 calc R . . . .
C8 C 0.1983(6) 0.7708(8) 0.2030(4) 0.065(2) Uani 1 1 d . . . . .
C32 C 0.3362(5) 0.5049(7) 0.4180(3) 0.0540(17) Uani 1 1 d . . . . .
C36 C 0.3450(6) 0.2944(7) 0.3730(4) 0.0592(19) Uani 1 1 d . . . . .
C26 C 0.3351(6) 0.7534(7) 0.4710(4) 0.062(2) Uani 1 1 d . . . . .
C41 C 0.2606(6) 0.4229(7) 0.2846(3) 0.065(2) Uani 1 1 d . . . . .
C20 C 0.1870(6) 0.6503(8) 0.4214(3) 0.062(2) Uani 1 1 d . . . . .
C34 C 0.4339(6) 0.3421(8) 0.4568(4) 0.065(2) Uani 1 1 d . . . . .
H34 H 0.474755 0.315802 0.484845 0.078 Uiso 1 1 calc R . . . .
C46 C 0.2952(7) 0.3049(8) 0.2751(4) 0.073(3) Uani 1 1 d . . . . .
C9 C 0.2412(8) 0.8807(9) 0.1952(4) 0.073(2) Uani 1 1 d . . . . .
H9 H 0.281775 0.910514 0.222756 0.088 Uiso 1 1 calc R . . . .
C42 C 0.2425(6) 0.5180(8) 0.2451(3) 0.065(2) Uani 1 1 d . . . . .
C14 C 0.1137(7) 0.6754(9) 0.2838(4) 0.068(2) Uani 1 1 d . . . . .
C31 C 0.3202(7) 0.7090(9) 0.5210(4) 0.070(2) Uani 1 1 d . . . . .
H31 H 0.293055 0.630810 0.523219 0.084 Uiso 1 1 calc R . . . .
C45 C 0.3123(10) 0.2814(9) 0.2229(5) 0.099(5) Uani 1 1 d . . . . .
H45 H 0.335502 0.202788 0.215329 0.118 Uiso 1 1 calc R . . . .
C27 C 0.3756(8) 0.8708(9) 0.4686(5) 0.082(3) Uani 1 1 d . . . . .
H27 H 0.386907 0.901910 0.435349 0.098 Uiso 1 1 calc R . . . .
C30 C 0.3451(7) 0.7791(10) 0.5679(4) 0.076(3) Uani 1 1 d . . . . .
H30 H 0.334451 0.748076 0.601314 0.091 Uiso 1 1 calc R . . . .
C10 C 0.2247(10) 0.9489(11) 0.1463(5) 0.092(4) Uani 1 1 d . . . . .
H10 H 0.255822 1.021878 0.141045 0.110 Uiso 1 1 calc R . . . .
C44 C 0.2961(11) 0.3713(11) 0.1816(4) 0.106(5) Uani 1 1 d . . . . .
H44 H 0.309311 0.354240 0.147059 0.127 Uiso 1 1 calc R . . . .
C2 C 0.4574(9) 0.6924(14) 0.2980(7) 0.060(3) Uani 0.669(13) 1 d . U P A 1
C13 C 0.1361(8) 0.7310(10) 0.1608(5) 0.082(3) Uani 1 1 d . . . . .
H13 H 0.105464 0.656923 0.165084 0.098 Uiso 1 1 calc R . . . .
C43 C 0.2592(9) 0.4887(9) 0.1929(4) 0.092(4) Uani 1 1 d . . . . .
H43 H 0.245692 0.548051 0.165093 0.111 Uiso 1 1 calc R . . . .
C25 C 0.1500(8) 0.5361(11) 0.4332(5) 0.083(3) Uani 1 1 d . . . . .
H25 H 0.180560 0.460570 0.432472 0.099 Uiso 1 1 calc R . . . .
C28 C 0.3993(8) 0.9420(9) 0.5157(5) 0.092(4) Uani 1 1 d . . . . .
H28 H 0.424452 1.021850 0.513701 0.110 Uiso 1 1 calc R . . . .
C29 C 0.3854(8) 0.8942(10) 0.5649(5) 0.088(3) Uani 1 1 d . . . . .
H29 H 0.403489 0.940093 0.596534 0.106 Uiso 1 1 calc R . . . .
C23 C 0.0259(7) 0.6418(16) 0.4460(5) 0.091(3) Uani 1 1 d . . . . .
H23 H -0.028587 0.638584 0.454090 0.109 Uiso 1 1 calc R . . . .
C40 C 0.3754(11) 0.1082(10) 0.3137(5) 0.107(5) Uani 1 1 d . . . . .
H40A H 0.430815 0.143941 0.318124 0.160 Uiso 1 1 calc GR . . . .
H40B H 0.361884 0.074020 0.277670 0.160 Uiso 1 1 calc GR . . . .
H40C H 0.373042 0.040748 0.339826 0.160 Uiso 1 1 calc GR . . . .
C38 C 0.3127(7) 0.2127(8) 0.3226(4) 0.073(3) Uani 1 1 d . . . . .
C19 C 0.0678(7) 0.5663(10) 0.2908(5) 0.085(3) Uani 1 1 d . . . . .
H19 H 0.093886 0.486906 0.289354 0.101 Uiso 1 1 calc R . . . .
C7 C 0.4824(10) 0.5580(14) 0.2997(6) 0.063(3) Uani 0.669(13) 1 d . U P A 1
H7 H 0.465869 0.506021 0.269656 0.075 Uiso 0.669(13) 1 calc R . P A 1
C24 C 0.0708(8) 0.5293(15) 0.4461(6) 0.096(4) Uani 1 1 d . . . . .
H24 H 0.047797 0.451272 0.454600 0.115 Uiso 1 1 calc R . . . .
C11 C 0.1634(10) 0.9089(12) 0.1064(5) 0.094(4) Uani 1 1 d . . . . .
H11 H 0.151238 0.955943 0.074394 0.113 Uiso 1 1 calc R . . . .
C12 C 0.1200(9) 0.7999(13) 0.1136(5) 0.092(4) Uani 1 1 d . . . . .
H12 H 0.078844 0.771695 0.086122 0.111 Uiso 1 1 calc R . . . .
C3 C 0.4789(10) 0.7619(14) 0.3473(7) 0.063(3) Uani 0.669(13) 1 d . U P A 1
H3 H 0.458093 0.844589 0.349735 0.075 Uiso 0.669(13) 1 calc R . P A 1
C22 C 0.0571(9) 0.7529(14) 0.4349(7) 0.102(4) Uani 1 1 d . . . . .
H22 H 0.025461 0.827270 0.436002 0.122 Uiso 1 1 calc R . . . .
C21 C 0.1375(9) 0.7596(11) 0.4216(6) 0.094(4) Uani 1 1 d . . . . .
H21 H 0.158791 0.838571 0.412648 0.112 Uiso 1 1 calc R . . . .
C17 C -0.0527(9) 0.6831(16) 0.3031(5) 0.097(4) Uani 1 1 d . . . . .
H17 H -0.108549 0.685254 0.308481 0.117 Uiso 1 1 calc R . . . .
C18 C -0.0131(8) 0.5685(16) 0.2997(6) 0.109(5) Uani 1 1 d . . . . .
H18 H -0.041537 0.492093 0.303526 0.131 Uiso 1 1 calc R . . . .
C1 C 0.4037(11) 0.7501(14) 0.2541(7) 0.061(3) Uani 0.669(13) 1 d . U P A 1
H1A H 0.384576 0.695338 0.223257 0.073 Uiso 0.669(13) 1 calc R . P A 1
H1B H 0.418144 0.836346 0.243965 0.073 Uiso 0.669(13) 1 calc R . P A 1
C39 C 0.2286(9) 0.1494(11) 0.3318(5) 0.105(5) Uani 1 1 d . . . . .
H39A H 0.237751 0.095236 0.363421 0.157 Uiso 1 1 calc GR . . . .
H39B H 0.207306 0.098699 0.300624 0.157 Uiso 1 1 calc GR . . . .
H39C H 0.188789 0.215015 0.337165 0.157 Uiso 1 1 calc GR . . . .
C15 C 0.0714(9) 0.7920(11) 0.2889(6) 0.089(3) Uani 1 1 d . . . . .
H15 H 0.099720 0.868787 0.285681 0.107 Uiso 1 1 calc R . . . .
C6 C 0.5280(10) 0.5083(14) 0.3431(6) 0.066(3) Uani 0.669(13) 1 d . U P A 1
H6 H 0.542677 0.421855 0.343094 0.080 Uiso 0.669(13) 1 calc R . P A 1
C16 C -0.0097(9) 0.7959(15) 0.2985(6) 0.099(4) Uani 1 1 d . . . . .
H16 H -0.035903 0.874488 0.301824 0.118 Uiso 1 1 calc R . . . .
C5 C 0.5551(10) 0.5842(16) 0.3895(6) 0.072(4) Uani 0.669(13) 1 d . U P A 1
H5 H 0.590064 0.549011 0.418766 0.087 Uiso 0.669(13) 1 calc R . P A 1
C4 C 0.5295(11) 0.7112(16) 0.3914(6) 0.074(4) Uani 0.669(13) 1 d . U P A 1
H4 H 0.546296 0.761220 0.422055 0.089 Uiso 0.669(13) 1 calc R . P A 1
C7A C 0.4802(16) 0.559(2) 0.3317(14) 0.053(5) Uani 0.331(13) 1 d . U P A 2
H7A H 0.496943 0.517924 0.364687 0.064 Uiso 0.331(13) 1 calc R . P A 2
C6A C 0.473(2) 0.487(3) 0.2825(14) 0.075(7) Uani 0.331(13) 1 d . U P A 2
H6A H 0.488345 0.400285 0.283723 0.090 Uiso 0.331(13) 1 calc R . P A 2
C5A C 0.444(2) 0.545(3) 0.2317(12) 0.071(6) Uani 0.331(13) 1 d . U P A 2
H5A H 0.435974 0.496384 0.199994 0.085 Uiso 0.331(13) 1 calc R . P A 2
C4A C 0.4283(16) 0.675(2) 0.2304(10) 0.057(5) Uani 0.331(13) 1 d . U P A 2
H4A H 0.414223 0.715217 0.196889 0.068 Uiso 0.331(13) 1 calc R . P A 2
C3A C 0.4327(17) 0.750(2) 0.2789(11) 0.044(5) Uani 0.331(13) 1 d . U P A 2
H3A H 0.416506 0.835487 0.276653 0.052 Uiso 0.331(13) 1 calc R . P A 2
C2A C 0.4618(12) 0.694(2) 0.3315(11) 0.040(4) Uani 0.331(13) 1 d . U P A 2
C1A C 0.4535(13) 0.7638(18) 0.3789(9) 0.041(4) Uani 0.331(13) 1 d . U P A 2
H1AA H 0.459918 0.722574 0.412436 0.049 Uiso 0.331(13) 1 calc R . P A 2
H1AB H 0.441531 0.851186 0.376687 0.049 Uiso 0.331(13) 1 calc R . P A 2
C51 C 0.190(2) 0.217(3) 0.5706(12) 0.224(13) Uani 0.85(2) 1 d D U P . .
H51 H 0.190172 0.259510 0.603649 0.268 Uiso 0.85(2) 1 calc R . P . .
C50 C 0.154(2) 0.105(2) 0.5603(12) 0.234(14) Uani 0.85(2) 1 d D U P . .
H50 H 0.134380 0.066680 0.590044 0.281 Uiso 0.85(2) 1 calc R . P . .
C49 C 0.140(2) 0.037(3) 0.5154(13) 0.244(14) Uani 0.85(2) 1 d D U P . .
H49 H 0.120014 -0.046890 0.512959 0.292 Uiso 0.85(2) 1 calc R . P . .
C48 C 0.158(3) 0.106(3) 0.4743(11) 0.274(15) Uani 0.85(2) 1 d D U P . .
H48 H 0.133780 0.090004 0.438719 0.328 Uiso 0.85(2) 1 calc R . P . .
C47 C 0.213(2) 0.198(3) 0.4866(13) 0.234(14) Uani 0.85(2) 1 d D U P . .
H47 H 0.246677 0.218107 0.460444 0.280 Uiso 0.85(2) 1 calc R . P . .
C52 C 0.225(2) 0.266(2) 0.5310(12) 0.213(13) Uani 0.85(2) 1 d D U P . .
H52 H 0.255954 0.341160 0.534257 0.256 Uiso 0.85(2) 1 calc R . P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh 0.0927 3.6045 '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
P2 Rh1 P1 101.89(8) . . ?
P2 Rh1 C2 114.3(4) . . ?
P2 Rh1 C3 149.5(4) . . ?
P2 Rh1 C1 86.4(5) . . ?
P1 Rh1 C2 127.2(5) . . ?
P1 Rh1 C3 104.8(4) . . ?
P1 Rh1 C1 162.9(4) . . ?
C2 Rh1 C3 35.9(5) . . ?
C2 Rh1 C1 36.5(6) . . ?
C1 Rh1 C3 64.1(6) . . ?
C3A Rh1 P2 104.2(8) . . ?
C3A Rh1 P1 147.7(8) . . ?
C3A Rh1 C1A 69.4(10) . . ?
C2A Rh1 P2 133.5(8) . . ?
C2A Rh1 P1 107.8(7) . . ?
C2A Rh1 C3A 39.8(9) . . ?
C2A Rh1 C1A 38.4(9) . . ?
C1A Rh1 P2 171.8(6) . . ?
C1A Rh1 P1 82.6(6) . . ?
C8 P2 Rh1 119.7(3) . . ?
C42 P2 Rh1 104.5(3) . . ?
C42 P2 C8 102.3(4) . . ?
C14 P2 Rh1 125.0(3) . . ?
C14 P2 C8 97.5(4) . . ?
C14 P2 C42 105.3(5) . . ?
C32 P1 Rh1 104.4(3) . . ?
C26 P1 Rh1 120.2(3) . . ?
C26 P1 C32 104.0(3) . . ?
C20 P1 Rh1 126.1(3) . . ?
C20 P1 C32 102.0(4) . . ?
C20 P1 C26 97.0(4) . . ?
C41 O1 C37 113.1(7) . . ?
C36 C35 C34 120.4(7) . . ?
C32 C37 O1 116.6(6) . . ?
C36 C37 O1 118.9(7) . . ?
C36 C37 C32 124.5(7) . . ?
C32 C33 C34 121.7(7) . . ?
C9 C8 P2 120.2(7) . . ?
C9 C8 C13 117.7(9) . . ?
C13 C8 P2 122.0(8) . . ?
C37 C32 P1 116.3(5) . . ?
C33 C32 P1 127.1(6) . . ?
C33 C32 C37 115.9(7) . . ?
C35 C36 C37 117.4(7) . . ?
C35 C36 C38 124.9(8) . . ?
C37 C36 C38 117.6(7) . . ?
C31 C26 P1 121.8(7) . . ?
C31 C26 C27 118.5(9) . . ?
C27 C26 P1 119.5(8) . . ?
O1 C41 C46 120.6(8) . . ?
O1 C41 C42 115.3(7) . . ?
C46 C41 C42 124.0(9) . . ?
C25 C20 P1 125.8(8) . . ?
C25 C20 C21 116.0(11) . . ?
C21 C20 P1 118.1(8) . . ?
C33 C34 C35 120.0(7) . . ?
C41 C46 C45 117.2(9) . . ?
C41 C46 C38 117.6(9) . . ?
C45 C46 C38 125.2(9) . . ?
C8 C9 C10 120.7(11) . . ?
C41 C42 P2 117.7(6) . . ?
C43 C42 P2 124.2(7) . . ?
C43 C42 C41 116.7(8) . . ?
C19 C14 P2 126.6(8) . . ?
C19 C14 C15 115.0(11) . . ?
C15 C14 P2 118.4(8) . . ?
C26 C31 C30 121.0(10) . . ?
C44 C45 C46 122.1(10) . . ?
C28 C27 C26 120.4(11) . . ?
C29 C30 C31 119.9(11) . . ?
C11 C10 C9 120.3(12) . . ?
C45 C44 C43 118.6(11) . . ?
C7 C2 Rh1 114.9(10) . . ?
C3 C2 Rh1 75.1(9) . . ?
C3 C2 C7 115.6(15) . . ?
C3 C2 C1 119.4(14) . . ?
C1 C2 Rh1 72.9(8) . . ?
C1 C2 C7 124.3(13) . . ?
C12 C13 C8 120.8(12) . . ?
C42 C43 C44 121.3(9) . . ?
C24 C25 C20 122.9(12) . . ?
C29 C28 C27 119.9(10) . . ?
C28 C29 C30 120.3(9) . . ?
C22 C23 C24 122.3(12) . . ?
C36 C38 C39 108.4(10) . . ?
C46 C38 C36 106.7(7) . . ?
C46 C38 C40 113.1(10) . . ?
C46 C38 C39 108.2(9) . . ?
C40 C38 C36 111.0(8) . . ?
C40 C38 C39 109.3(10) . . ?
C18 C19 C14 123.5(12) . . ?
C6 C7 C2 121.4(15) . . ?
C25 C24 C23 117.8(13) . . ?
C12 C11 C10 119.5(10) . . ?
C11 C12 C13 120.9(12) . . ?
C2 C3 Rh1 69.0(9) . . ?
C4 C3 Rh1 125.1(12) . . ?
C4 C3 C2 122.4(15) . . ?
C23 C22 C21 119.8(12) . . ?
C22 C21 C20 121.1(13) . . ?
C18 C17 C16 119.7(14) . . ?
C19 C18 C17 119.8(13) . . ?
C2 C1 Rh1 70.6(8) . . ?
C16 C15 C14 122.1(12) . . ?
C7 C6 C5 121.1(14) . . ?
C15 C16 C17 119.8(14) . . ?
C4 C5 C6 120.1(13) . . ?
C3 C4 C5 118.9(14) . . ?
C6A C7A C2A 122(3) . . ?
C5A C6A C7A 121(3) . . ?
C4A C5A C6A 119(2) . . ?
C5A C4A C3A 122(3) . . ?
C4A C3A Rh1 118.7(18) . . ?
C4A C3A C2A 121(2) . . ?
C2A C3A Rh1 68.0(12) . . ?
C7A C2A Rh1 112.8(17) . . ?
C7A C2A C3A 116(2) . . ?
C3A C2A Rh1 72.1(13) . . ?
C1A C2A Rh1 74.1(12) . . ?
C1A C2A C7A 123(2) . . ?
C1A C2A C3A 119.5(19) . . ?
C2A C1A Rh1 67.5(11) . . ?
C52 C51 C50 115(2) . . ?
C49 C50 C51 131(2) . . ?
C50 C49 C48 110(2) . . ?
C47 C48 C49 116.0(19) . . ?
C52 C47 C48 127(2) . . ?
C47 C52 C51 113.9(17) . . ?
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 P2 2.245(2) . ?
Rh1 P1 2.259(2) . ?
Rh1 C2 2.262(15) . ?
Rh1 C3 2.342(16) . ?
Rh1 C1 2.292(13) . ?
Rh1 C3A 2.15(2) . ?
Rh1 C2A 2.092(19) . ?
Rh1 C1A 2.177(19) . ?
P2 C8 1.860(9) . ?
P2 C42 1.845(8) . ?
P2 C14 1.823(12) . ?
P1 C32 1.846(7) . ?
P1 C26 1.840(9) . ?
P1 C20 1.827(10) . ?
O1 C37 1.401(9) . ?
O1 C41 1.372(11) . ?
C35 C36 1.369(12) . ?
C35 C34 1.402(13) . ?
C37 C32 1.397(11) . ?
C37 C36 1.397(11) . ?
C33 C32 1.379(11) . ?
C33 C34 1.391(11) . ?
C8 C9 1.364(15) . ?
C8 C13 1.406(15) . ?
C36 C38 1.540(11) . ?
C26 C31 1.377(15) . ?
C26 C27 1.392(12) . ?
C41 C46 1.384(12) . ?
C41 C42 1.395(12) . ?
C20 C25 1.380(14) . ?
C20 C21 1.390(14) . ?
C46 C45 1.386(17) . ?
C46 C38 1.517(13) . ?
C9 C10 1.400(15) . ?
C42 C43 1.395(15) . ?
C14 C19 1.380(15) . ?
C14 C15 1.407(15) . ?
C31 C30 1.385(13) . ?
C45 C44 1.386(16) . ?
C27 C28 1.391(16) . ?
C30 C29 1.371(16) . ?
C10 C11 1.36(2) . ?
C44 C43 1.406(16) . ?
C2 C7 1.46(2) . ?
C2 C3 1.42(2) . ?
C2 C1 1.43(2) . ?
C13 C12 1.367(16) . ?
C25 C24 1.363(18) . ?
C28 C29 1.367(19) . ?
C23 C24 1.38(2) . ?
C23 C22 1.31(2) . ?
C40 C38 1.523(15) . ?
C38 C39 1.555(18) . ?
C19 C18 1.356(19) . ?
C7 C6 1.32(2) . ?
C11 C12 1.36(2) . ?
C3 C4 1.37(2) . ?
C22 C21 1.39(2) . ?
C17 C18 1.36(2) . ?
C17 C16 1.38(2) . ?
C15 C16 1.36(2) . ?
C6 C5 1.41(2) . ?
C5 C4 1.39(2) . ?
C7A C6A 1.43(4) . ?
C7A C2A 1.44(3) . ?
C6A C5A 1.42(5) . ?
C5A C4A 1.38(4) . ?
C4A C3A 1.43(3) . ?
C3A C2A 1.45(3) . ?
C2A C1A 1.41(3) . ?
C51 C50 1.320(18) . ?
C51 C52 1.304(19) . ?
C50 C49 1.310(18) . ?
C49 C48 1.314(19) . ?
C48 C47 1.312(19) . ?
C47 C52 1.296(18) . ?
