#------------------------------------------------------------------------------
#$Date: 2020-10-06 10:37:12 +0200 (mar 06 de oct de 2020) $
#$Revision: 257512 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/54/7705411.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_7705411
loop_
_publ_author_name
'Charles, R. Malcolm'
'Taylor, Natalie S.'
'Mercado, Angel A.'
'Frost, Connor E.'
'Yokley, Timothy W.'
'Eckenhoff, William T.'
'Schley, Nathan D.'
'DeYonker, Nathan J.'
'Brewster, Timothy P.'
_publ_section_title
;
 Systematic evaluation of the electronic effect of aluminum-containing
 ligands in iridium-aluminum and rhodium-aluminum bimetallic complexes.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13029
_journal_page_last               13043
_journal_paper_doi               10.1039/d0dt02472d
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C43 H37 N O2 P2 Rh, N O3'
_chemical_formula_sum            'C43 H37 N2 O5 P2 Rh'
_chemical_formula_weight         826.59
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-05-29
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-07-02 deposited with the CCDC.	2020-09-04 downloaded from the CCDC.
;
_cell_angle_alpha                108.050(4)
_cell_angle_beta                 95.964(3)
_cell_angle_gamma                94.620(4)
_cell_formula_units_Z            2
_cell_length_a                   9.9080(4)
_cell_length_b                   11.2551(5)
_cell_length_c                   17.8041(7)
_cell_measurement_reflns_used    10339
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      29.5240
_cell_measurement_theta_min      2.8940
_cell_volume                     1864.11(14)
_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 (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      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1506
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.888
_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  56.00   1.00   20.00    --   17.49 -99.00 -30.00   76
  2  ω    -50.00  44.00   1.00   20.00    --   17.49 -77.00 -30.00   94
  3  ω    -50.00  34.00   1.00   20.00    --   17.49 -57.00-150.00   84
  4  ω     -9.00  85.00   1.00   20.00    --   17.49  77.00-150.00   94
  5  ω     -9.00  85.00   1.00   20.00    --   17.49  77.00  60.00   94
  6  ω    -12.00  89.00   1.00   20.00    --   17.49  19.00-120.00  101
  7  ω     -9.00  85.00   1.00   20.00    --   17.49  77.00  90.00   94
  8  ω      1.00  85.00   1.00   20.00    --   17.49  57.00   0.00   84
  9  ω    -50.00 -25.00   1.00   20.00    --   17.49 -57.00  90.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0515456000
_diffrn_orient_matrix_UB_12      0.0194774000
_diffrn_orient_matrix_UB_13      -0.0227560000
_diffrn_orient_matrix_UB_21      -0.0219513000
_diffrn_orient_matrix_UB_22      -0.0637313000
_diffrn_orient_matrix_UB_23      -0.0228731000
_diffrn_orient_matrix_UB_31      -0.0460085000
_diffrn_orient_matrix_UB_32      -0.0039559000
_diffrn_orient_matrix_UB_33      0.0273457000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0688
_diffrn_reflns_av_unetI/netI     0.0799
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.888
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            32240
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.888
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.853
_diffrn_reflns_theta_min         2.263
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.593
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.422
_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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_description       plate
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.428
_exptl_crystal_size_mid          0.186
_exptl_crystal_size_min          0.017
_refine_diff_density_max         0.891
_refine_diff_density_min         -1.272
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         9518
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0284P)²+0.3171P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0875
_refine_ls_wR_factor_ref         0.0945
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7741
_reflns_number_total             9518
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02472d2.cif
_cod_data_source_block           tj-20
_cod_depositor_comments
'Adding full bibliography for 7705406--7705412.cif.'
_cod_database_code               7705411
_shelx_shelxl_version_number     2018/1
_chemical_oxdiff_formula         C43H36N2O5P2Rh
_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 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.04
_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 O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2A), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22),
  C23(H23), C24(H24), C25(H25), C27(H27), C28(H28), C29(H29), C30(H30),
 C31(H31), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C39(H39), C40(H40),
  C41(H41), C42(H42), C43(H43)
2.c Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_olex2_date_sample_data_collection 2019-05-28
_olex2_exptl_crystal_mounting_method 'mounted in a polyimide loop'
_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 3.599
_oxdiff_exptl_absorpt_empirical_full_min 0.396
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.29171(2) 0.34037(2) 0.77772(2) 0.00907(6) Uani 1 1 d . . . . .
P1 P 0.27973(7) 0.23757(7) 0.87295(4) 0.01085(14) Uani 1 1 d . . . . .
P2 P 0.28927(7) 0.45313(7) 0.68793(4) 0.01059(14) Uani 1 1 d . . . . .
O1 O 0.2706(2) 0.58750(19) 0.89586(11) 0.0256(5) Uani 1 1 d . . . . .
O2 O 0.1413(2) -0.24351(18) 0.51159(11) 0.0224(5) Uani 1 1 d . . . . .
H2 H 0.167418 -0.243869 0.469310 0.034 Uiso 1 1 calc GR . . . .
N1 N 0.3162(2) 0.1741(2) 0.68733(12) 0.0103(4) Uani 1 1 d . . . . .
C1 C 0.2781(3) 0.4903(3) 0.85187(16) 0.0152(6) Uani 1 1 d . . . . .
C2 C 0.2124(3) 0.0832(3) 0.65054(15) 0.0130(6) Uani 1 1 d . . . . .
H2A H 0.126359 0.094079 0.666201 0.016 Uiso 1 1 calc R . . . .
C3 C 0.2272(3) -0.0258(2) 0.59054(15) 0.0127(5) Uani 1 1 d . . . . .
C4 C 0.3570(3) -0.0399(3) 0.56773(16) 0.0163(6) Uani 1 1 d . . . . .
H4 H 0.371602 -0.112091 0.528060 0.020 Uiso 1 1 calc R . . . .
C5 C 0.4631(3) 0.0534(3) 0.60416(15) 0.0147(6) Uani 1 1 d . . . . .
H5 H 0.549924 0.044895 0.589238 0.018 Uiso 1 1 calc R . . . .
C6 C 0.4399(3) 0.1594(3) 0.66286(15) 0.0125(5) Uani 1 1 d . . . . .
H6 H 0.511798 0.223001 0.686414 0.015 Uiso 1 1 calc R . . . .
C7 C 0.1059(3) -0.1234(3) 0.55118(17) 0.0202(6) Uani 1 1 d . . . . .
H7A H 0.049639 -0.130112 0.591444 0.024 Uiso 1 1 calc R . . . .
H7B H 0.051459 -0.094980 0.513018 0.024 Uiso 1 1 calc R . . . .
C8 C 0.4412(3) 0.1968(3) 0.91130(16) 0.0138(6) Uani 1 1 d . . . . .
C9 C 0.5491(3) 0.1849(3) 0.86668(16) 0.0172(6) Uani 1 1 d . . . . .
H9 H 0.538410 0.197483 0.817297 0.021 Uiso 1 1 calc R . . . .
C10 C 0.6728(3) 0.1541(3) 0.89519(17) 0.0214(7) Uani 1 1 d . . . . .
H10 H 0.744609 0.146541 0.864908 0.026 Uiso 1 1 calc R . . . .
C11 C 0.6897(3) 0.1348(3) 0.96822(17) 0.0211(7) Uani 1 1 d . . . . .
H11 H 0.772565 0.114196 0.987280 0.025 Uiso 1 1 calc R . . . .
C12 C 0.5822(3) 0.1465(3) 1.01303(18) 0.0227(7) Uani 1 1 d . . . . .
H12 H 0.592999 0.133347 1.062266 0.027 Uiso 1 1 calc R . . . .
C13 C 0.4588(3) 0.1775(3) 0.98488(16) 0.0180(6) Uani 1 1 d . . . . .
H13 H 0.387320 0.185406 1.015404 0.022 Uiso 1 1 calc R . . . .
C14 C 0.2162(3) 0.3282(3) 0.96374(15) 0.0137(6) Uani 1 1 d . . . . .
C15 C 0.2995(3) 0.4329(3) 1.01614(17) 0.0242(7) Uani 1 1 d . . . . .
H15 H 0.387697 0.451335 1.006115 0.029 Uiso 1 1 calc R . . . .
C16 C 0.2531(4) 0.5094(3) 1.08259(17) 0.0270(7) Uani 1 1 d . . . . .
H16 H 0.309821 0.579160 1.116812 0.032 Uiso 1 1 calc R . . . .
C17 C 0.1237(4) 0.4831(3) 1.09841(18) 0.0325(8) Uani 1 1 d . . . . .
H17 H 0.091836 0.536038 1.142619 0.039 Uiso 1 1 calc R . . . .
C18 C 0.0407(4) 0.3782(4) 1.0488(2) 0.0413(10) Uani 1 1 d . . . . .
H18 H -0.046152 0.358891 1.060295 0.050 Uiso 1 1 calc R . . . .
C19 C 0.0870(3) 0.3010(3) 0.98128(18) 0.0287(8) Uani 1 1 d . . . . .
H19 H 0.030414 0.230504 0.947744 0.034 Uiso 1 1 calc R . . . .
C20 C 0.1648(3) 0.0917(3) 0.83777(15) 0.0132(5) Uani 1 1 d . . . . .
C21 C 0.0349(3) 0.0917(3) 0.79879(15) 0.0166(6) Uani 1 1 d . . . . .
H21 H 0.009660 0.165287 0.790986 0.020 Uiso 1 1 calc R . . . .
C22 C -0.0563(3) -0.0170(3) 0.77175(16) 0.0207(6) Uani 1 1 d . . . . .
H22 H -0.143024 -0.015761 0.746638 0.025 Uiso 1 1 calc R . . . .
C23 C -0.0193(3) -0.1273(3) 0.78178(17) 0.0248(7) Uani 1 1 d . . . . .
H23 H -0.081050 -0.200152 0.763480 0.030 Uiso 1 1 calc R . . . .
C24 C 0.1097(3) -0.1293(3) 0.81910(18) 0.0268(7) Uani 1 1 d . . . . .
H24 H 0.135035 -0.203729 0.825474 0.032 Uiso 1 1 calc R . . . .
C25 C 0.2013(3) -0.0204(3) 0.84703(16) 0.0186(6) Uani 1 1 d . . . . .
H25 H 0.287920 -0.022179 0.872138 0.022 Uiso 1 1 calc R . . . .
C26 C 0.4091(3) 0.5969(3) 0.72671(15) 0.0133(6) Uani 1 1 d . . . . .
C27 C 0.5353(3) 0.5891(3) 0.76692(16) 0.0181(6) Uani 1 1 d . . . . .
H27 H 0.555835 0.512131 0.771294 0.022 Uiso 1 1 calc R . . . .
C28 C 0.6300(3) 0.6949(3) 0.80031(17) 0.0209(6) Uani 1 1 d . . . . .
H28 H 0.713822 0.688578 0.826723 0.025 Uiso 1 1 calc R . . . .
C29 C 0.6004(3) 0.8096(3) 0.79449(16) 0.0203(6) Uani 1 1 d . . . . .
H29 H 0.663935 0.880661 0.817033 0.024 Uiso 1 1 calc R . . . .
C30 C 0.4761(3) 0.8185(3) 0.75510(16) 0.0201(6) Uani 1 1 d . . . . .
H30 H 0.456340 0.895932 0.751185 0.024 Uiso 1 1 calc R . . . .
C31 C 0.3803(3) 0.7133(3) 0.72127(16) 0.0172(6) Uani 1 1 d . . . . .
H31 H 0.296822 0.720485 0.694915 0.021 Uiso 1 1 calc R . . . .
C32 C 0.1217(3) 0.5000(2) 0.66657(15) 0.0107(5) Uani 1 1 d . . . . .
C33 C 0.0170(3) 0.4754(3) 0.70759(15) 0.0143(6) Uani 1 1 d . . . . .
H33 H 0.033770 0.436780 0.746302 0.017 Uiso 1 1 calc R . . . .
C34 C -0.1126(3) 0.5078(3) 0.69140(16) 0.0168(6) Uani 1 1 d . . . . .
H34 H -0.182817 0.489807 0.718447 0.020 Uiso 1 1 calc R . . . .
C35 C -0.1364(3) 0.5676(3) 0.63423(16) 0.0179(6) Uani 1 1 d . . . . .
H35 H -0.222369 0.591349 0.623897 0.021 Uiso 1 1 calc R . . . .
C36 C -0.0328(3) 0.5916(3) 0.59303(15) 0.0157(6) Uani 1 1 d . . . . .
H36 H -0.049404 0.631009 0.554749 0.019 Uiso 1 1 calc R . . . .
C37 C 0.0956(3) 0.5573(3) 0.60820(15) 0.0135(6) Uani 1 1 d . . . . .
H37 H 0.164572 0.572511 0.579507 0.016 Uiso 1 1 calc R . . . .
C38 C 0.3322(3) 0.3726(2) 0.58946(15) 0.0122(5) Uani 1 1 d . . . . .
C39 C 0.2380(3) 0.2752(3) 0.53824(16) 0.0160(6) Uani 1 1 d . . . . .
H39 H 0.154248 0.256564 0.553815 0.019 Uiso 1 1 calc R . . . .
C40 C 0.2685(3) 0.2062(3) 0.46451(16) 0.0197(6) Uani 1 1 d . . . . .
H40 H 0.205562 0.140854 0.430783 0.024 Uiso 1 1 calc R . . . .
C41 C 0.3923(3) 0.2340(3) 0.44063(17) 0.0214(7) Uani 1 1 d . . . . .
H41 H 0.411707 0.188424 0.390491 0.026 Uiso 1 1 calc R . . . .
C42 C 0.4870(3) 0.3292(3) 0.49104(17) 0.0237(7) Uani 1 1 d . . . . .
H42 H 0.570216 0.347859 0.474903 0.028 Uiso 1 1 calc R . . . .
C43 C 0.4579(3) 0.3977(3) 0.56633(17) 0.0187(6) Uani 1 1 d . . . . .
H43 H 0.522830 0.460143 0.600973 0.022 Uiso 1 1 calc R . . . .
O3 O 0.27392(19) -0.24795(19) 0.37896(11) 0.0207(5) Uani 1 1 d . . . . .
O4 O 0.1062(2) -0.1455(2) 0.35870(13) 0.0391(6) Uani 1 1 d . . . . .
O5 O 0.2180(2) -0.2342(2) 0.26105(11) 0.0288(5) Uani 1 1 d . . . . .
N2 N 0.1992(2) -0.2090(2) 0.33270(14) 0.0211(5) Uani 1 1 d . . . . .
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 5 -25 0.0931
-1 -5 25 0.0931
-13 2 -8 0.1633
10 -3 15 0.1427
13 2 -9 0.2175
0 15 0 0.0164
0 -15 0 0.0010
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 175.02(2) . . ?
N1 Rh1 P1 92.84(6) . . ?
N1 Rh1 P2 91.10(6) . . ?
C1 Rh1 P1 90.92(8) . . ?
C1 Rh1 P2 85.26(8) . . ?
C1 Rh1 N1 175.66(10) . . ?
C8 P1 Rh1 115.82(9) . . ?
C8 P1 C14 102.76(12) . . ?
C14 P1 Rh1 114.33(8) . . ?
C20 P1 Rh1 113.34(8) . . ?
C20 P1 C8 105.50(12) . . ?
C20 P1 C14 103.76(13) . . ?
C26 P2 Rh1 111.12(8) . . ?
C32 P2 Rh1 112.52(9) . . ?
C32 P2 C26 106.97(12) . . ?
C38 P2 Rh1 116.69(8) . . ?
C38 P2 C26 105.41(12) . . ?
C38 P2 C32 103.34(11) . . ?
C7 O2 H2 109.5 . . ?
C2 N1 Rh1 122.88(17) . . ?
C2 N1 C6 118.1(2) . . ?
C6 N1 Rh1 119.00(18) . . ?
O1 C1 Rh1 176.7(2) . . ?
N1 C2 H2A 118.3 . . ?
N1 C2 C3 123.3(2) . . ?
C3 C2 H2A 118.3 . . ?
C2 C3 C4 117.4(3) . . ?
C2 C3 C7 120.5(2) . . ?
C4 C3 C7 122.1(2) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.7(3) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 120.3 . . ?
C4 C5 C6 119.5(2) . . ?
C6 C5 H5 120.3 . . ?
N1 C6 C5 122.0(3) . . ?
N1 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
O2 C7 C3 113.9(2) . . ?
O2 C7 H7A 108.8 . . ?
O2 C7 H7B 108.8 . . ?
C3 C7 H7A 108.8 . . ?
C3 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
C9 C8 P1 119.84(19) . . ?
C9 C8 C13 119.0(2) . . ?
C13 C8 P1 121.2(2) . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.5(3) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.3(3) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 120.3 . . ?
C10 C11 C12 119.5(2) . . ?
C12 C11 H11 120.3 . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.4(3) . . ?
C13 C12 H12 119.8 . . ?
C8 C13 H13 119.8 . . ?
C12 C13 C8 120.4(3) . . ?
C12 C13 H13 119.8 . . ?
C15 C14 P1 118.6(2) . . ?
C19 C14 P1 123.0(2) . . ?
C19 C14 C15 118.3(3) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 C14 121.0(3) . . ?
C16 C15 H15 119.5 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.2(3) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.9(3) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.0(3) . . ?
C19 C18 H18 120.0 . . ?
C14 C19 C18 120.5(3) . . ?
C14 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C21 C20 P1 118.5(2) . . ?
C25 C20 P1 122.8(2) . . ?
C25 C20 C21 118.7(3) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.4(3) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.4(3) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.9(3) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.1(3) . . ?
C25 C24 H24 120.0 . . ?
C20 C25 H25 119.7 . . ?
C24 C25 C20 120.5(3) . . ?
C24 C25 H25 119.7 . . ?
C27 C26 P2 117.2(2) . . ?
C31 C26 P2 124.1(2) . . ?
C31 C26 C27 118.6(3) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.6(3) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.2(3) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 H29 120.1 . . ?
C28 C29 C30 119.7(3) . . ?
C30 C29 H29 120.1 . . ?
C29 C30 H30 119.6 . . ?
C29 C30 C31 120.7(3) . . ?
C31 C30 H30 119.6 . . ?
C26 C31 H31 120.0 . . ?
C30 C31 C26 120.1(3) . . ?
C30 C31 H31 120.0 . . ?
C33 C32 P2 119.37(18) . . ?
C33 C32 C37 119.3(2) . . ?
C37 C32 P2 121.3(2) . . ?
C32 C33 H33 119.7 . . ?
C32 C33 C34 120.6(2) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 120.3 . . ?
C33 C34 C35 119.4(3) . . ?
C35 C34 H34 120.3 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.1(2) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 119.8 . . ?
C35 C36 C37 120.5(2) . . ?
C37 C36 H36 119.8 . . ?
C32 C37 H37 120.0 . . ?
C36 C37 C32 120.0(2) . . ?
C36 C37 H37 120.0 . . ?
C39 C38 P2 117.8(2) . . ?
C43 C38 P2 122.6(2) . . ?
C43 C38 C39 119.4(2) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 C38 120.3(3) . . ?
C40 C39 H39 119.9 . . ?
C39 C40 H40 119.9 . . ?
C39 C40 C41 120.2(3) . . ?
C41 C40 H40 119.9 . . ?
C40 C41 H41 119.9 . . ?
C42 C41 C40 120.1(3) . . ?
C42 C41 H41 119.9 . . ?
C41 C42 H42 120.0 . . ?
C41 C42 C43 119.9(3) . . ?
C43 C42 H42 120.0 . . ?
C38 C43 C42 120.1(3) . . ?
C38 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
O3 N2 O5 119.9(2) . . ?
O4 N2 O3 119.3(2) . . ?
O4 N2 O5 120.8(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
Rh1 P1 2.3373(7) . ?
Rh1 P2 2.3285(7) . ?
Rh1 N1 2.107(2) . ?
Rh1 C1 1.817(3) . ?
P1 C8 1.822(3) . ?
P1 C14 1.828(3) . ?
P1 C20 1.816(3) . ?
P2 C26 1.825(3) . ?
P2 C32 1.820(2) . ?
P2 C38 1.819(3) . ?
O1 C1 1.144(3) . ?
O2 H2 0.8200 . ?
O2 C7 1.409(3) . ?
N1 C2 1.345(3) . ?
N1 C6 1.348(3) . ?
C2 H2A 0.9300 . ?
C2 C3 1.384(4) . ?
C3 C4 1.395(4) . ?
C3 C7 1.509(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.374(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.375(4) . ?
C6 H6 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.387(4) . ?
C8 C13 1.389(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.389(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.379(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.387(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.385(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.393(4) . ?
C14 C19 1.382(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.378(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.370(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.377(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.393(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.397(3) . ?
C20 C25 1.392(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.382(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.380(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.383(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.387(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.398(3) . ?
C26 C31 1.393(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.385(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.379(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.379(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.387(4) . ?
C31 H31 0.9300 . ?
C32 C33 1.387(4) . ?
C32 C37 1.396(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.389(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.395(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.378(4) . ?
C36 H36 0.9300 . ?
C36 C37 1.383(3) . ?
C37 H37 0.9300 . ?
C38 C39 1.394(4) . ?
C38 C43 1.386(4) . ?
C39 H39 0.9300 . ?
C39 C40 1.381(4) . ?
C40 H40 0.9300 . ?
C40 C41 1.383(4) . ?
C41 H41 0.9300 . ?
C41 C42 1.379(4) . ?
C42 H42 0.9300 . ?
C42 C43 1.396(4) . ?
C43 H43 0.9300 . ?
O3 N2 1.252(3) . ?
O4 N2 1.251(3) . ?
O5 N2 1.255(3) . ?
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
1.0000 5.0000 -25.0000 0.6147 0.2312 -0.7494
-1.0000 -5.0000 25.0000 -0.6147 -0.2312 0.7494
-13.0000 2.0000 -8.0000 0.8911 0.3409 0.3714
10.0000 -3.0000 15.0000 -0.9152 -0.3714 -0.0380
13.0000 2.0000 -9.0000 -0.4263 -0.2070 -0.8521
0.0000 15.0000 -0.0002 0.2922 -0.9560 -0.0593
-0.0000 -15.0000 0.0002 -0.2922 0.9560 0.0593
