#------------------------------------------------------------------------------
#$Date: 2020-10-06 11:37:12 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257512 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/54/7705412.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_7705412
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, C3 H3'
_chemical_formula_sum            'C46 H40 N2 O5 P2 Rh'
_chemical_formula_weight         865.65
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-05-23
_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                90
_cell_angle_beta                 110.0310(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.44630(10)
_cell_length_b                   16.82500(10)
_cell_length_c                   21.39890(10)
_cell_measurement_reflns_used    32049
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      71.8390
_cell_measurement_theta_min      3.2880
_cell_volume                     7930.87(9)
_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      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1506
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00  35.00   1.00    1.00    --  -36.45  19.00  60.00  101
  2  ω   -106.00 -18.00   1.00    1.00    --  -36.45 -38.00-120.00   88
  3  ω     23.00  90.00   1.00    1.00    --   36.45-125.00 150.00   67
  4  ω     20.00 104.00   1.00    1.00    --   36.45  57.00-150.00   84
  5  ω     23.00  90.00   1.00    1.00    --   36.45-125.00   0.00   67
  6  ω     40.00 126.00   1.00    2.83    --  108.65 -45.00-150.00   86
  7  ω     91.00 177.00   1.00    2.83    --  108.65  45.00   0.00   86
  8  ω    100.00 178.00   1.00    2.83    --  108.65 111.00   0.00   78
  9  ω     40.00 126.00   1.00    2.83    --  108.65 -45.00  60.00   86
 10  ω     39.00 109.00   1.00    2.83    --  108.65 -94.00  60.00   70
 11  ω     39.00 115.00   1.00    2.83    --  108.65-111.00  30.00   76
 12  ω     39.00 109.00   1.00    2.83    --  108.65 -94.00-120.00   70
 13  ω     70.00 178.00   1.00    2.83    --  108.65  15.00 120.00  108
 14  ω   -106.00 -18.00   1.00    1.00    --  -36.45 -38.00  90.00   88
 15  ω    -55.00  33.00   1.00    1.00    --  -36.45  38.00-150.00   88
 16  ω   -104.00 -10.00   1.00    1.00    --  -36.45 -77.00  60.00   94
 17  ω     82.00 176.00   1.00    2.83    --  108.65  77.00 150.00   94
 18  ω     87.00 178.00   1.00    2.83    --  108.65  30.00 -60.00   91
 19  ω     82.00 176.00   1.00    2.83    --  108.65  77.00-150.00   94
 20  ω     39.00 109.00   1.00    2.83    --  108.65 -94.00 150.00   70
 21  ω     91.00 177.00   1.00    2.83    --  108.65  45.00  30.00   86
 22  ω     70.00 178.00   1.00    2.83    --  108.65  15.00-120.00  108
 23  ω    -55.00  33.00   1.00    1.00    --  -36.45  38.00 120.00   88
 24  ω   -104.00 -20.00   1.00    1.00    --  -36.45 -57.00 -30.00   84
 25  ω    -53.00  31.00   1.00    1.00    --  -36.45  57.00 -90.00   84
 26  ω     82.00 176.00   1.00    2.83    --  108.65  77.00-120.00   94
 27  ω     87.00 178.00   1.00    2.83    --  108.65  30.00 150.00   91
 28  ω     82.00 120.00   1.00    2.83    --  108.65  77.00  30.00   38
 29  ω     91.00 177.00   1.00    2.83    --  108.65  45.00 -30.00   86
;
_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      -0.0475586000
_diffrn_orient_matrix_UB_12      0.0372569000
_diffrn_orient_matrix_UB_13      0.0260857000
_diffrn_orient_matrix_UB_21      -0.0489393000
_diffrn_orient_matrix_UB_22      -0.0557360000
_diffrn_orient_matrix_UB_23      -0.0452855000
_diffrn_orient_matrix_UB_31      0.0153383000
_diffrn_orient_matrix_UB_32      -0.0623716000
_diffrn_orient_matrix_UB_33      0.0560214000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_unetI/netI     0.0142
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            46102
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.263
_diffrn_reflns_theta_min         3.305
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.649
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.321
_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    1.450
_exptl_crystal_description       prism
_exptl_crystal_F_000             3560
_exptl_crystal_size_max          0.327
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.095
_refine_diff_density_max         0.781
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.187
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         7785
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.187
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0293
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0155P)²+24.9752P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0668
_refine_ls_wR_factor_ref         0.0669
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7755
_reflns_number_total             7785
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02472d2.cif
_cod_data_source_block           tj-17
_cod_depositor_comments
'Adding full bibliography for 7705406--7705412.cif.'
_cod_original_cell_volume        7930.87(8)
_cod_database_code               7705412
_shelx_shelxl_version_number     2018/1
_chemical_oxdiff_formula         C46H39N2O5P2Rh
_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 99.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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), C3(H3), C4(H4), 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), C44(H44), C45(H45), C46(H46)
2.c Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_olex2_date_sample_data_collection 2019-05-22
_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 1.151
_oxdiff_exptl_absorpt_empirical_full_min 0.875
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.75690(2) 0.59606(2) 0.36666(2) 0.01181(5) Uani 1 1 d . . . . .
P1 P 0.86108(2) 0.57708(3) 0.41214(3) 0.01306(11) Uani 1 1 d . . . . .
P2 P 0.65216(2) 0.58511(3) 0.33498(2) 0.01178(10) Uani 1 1 d . . . . .
O1 O 0.75780(8) 0.63889(13) 0.50196(8) 0.0353(5) Uani 1 1 d . . . . .
O2 O 0.71409(12) 0.33841(14) 0.19574(12) 0.0535(6) Uani 1 1 d . . . . .
H2 H 0.737235 0.323419 0.232033 0.080 Uiso 1 1 calc GR . . . .
N1 N 0.75700(8) 0.56716(11) 0.27135(9) 0.0152(4) Uani 1 1 d . . . . .
C1 C 0.75768(10) 0.62271(15) 0.44980(11) 0.0222(5) Uani 1 1 d . . . . .
C2 C 0.76456(10) 0.62483(15) 0.23117(11) 0.0214(5) Uani 1 1 d . . . . .
H2A H 0.769596 0.677024 0.246399 0.026 Uiso 1 1 calc R . . . .
C3 C 0.76507(11) 0.60871(18) 0.16788(12) 0.0302(6) Uani 1 1 d . . . . .
H3 H 0.769978 0.649451 0.140790 0.036 Uiso 1 1 calc R . . . .
C4 C 0.75818(12) 0.5314(2) 0.14588(12) 0.0346(7) Uani 1 1 d . . . . .
H4 H 0.758573 0.519416 0.103611 0.042 Uiso 1 1 calc R . . . .
C5 C 0.75068(11) 0.47154(17) 0.18656(13) 0.0307(6) Uani 1 1 d . . . . .
C6 C 0.75009(10) 0.49220(15) 0.24925(12) 0.0211(5) Uani 1 1 d . . . . .
H6 H 0.744678 0.452389 0.276846 0.025 Uiso 1 1 calc R . . . .
C7 C 0.74588(16) 0.3864(2) 0.16520(18) 0.0498(9) Uani 1 1 d . . . . .
H7A H 0.725705 0.383875 0.117380 0.060 Uiso 1 1 calc R . . . .
H7B H 0.786458 0.365001 0.175183 0.060 Uiso 1 1 calc R . . . .
C8 C 0.90773(10) 0.66509(13) 0.44118(10) 0.0161(4) Uani 1 1 d . . . . .
C9 C 0.87936(11) 0.73889(14) 0.43301(11) 0.0207(5) Uani 1 1 d . . . . .
H9 H 0.837239 0.742096 0.415802 0.025 Uiso 1 1 calc R . . . .
C10 C 0.91384(12) 0.80789(15) 0.45051(13) 0.0277(5) Uani 1 1 d . . . . .
H10 H 0.894696 0.857141 0.444338 0.033 Uiso 1 1 calc R . . . .
C11 C 0.97638(12) 0.80359(16) 0.47701(13) 0.0289(6) Uani 1 1 d . . . . .
H11 H 0.999168 0.849899 0.489111 0.035 Uiso 1 1 calc R . . . .
C12 C 1.00530(11) 0.73046(16) 0.48563(12) 0.0255(5) Uani 1 1 d . . . . .
H12 H 1.047390 0.727687 0.503970 0.031 Uiso 1 1 calc R . . . .
C13 C 0.97142(10) 0.66155(15) 0.46688(11) 0.0203(5) Uani 1 1 d . . . . .
H13 H 0.990931 0.612671 0.471326 0.024 Uiso 1 1 calc R . . . .
C14 C 0.87526(10) 0.50717(14) 0.48089(11) 0.0182(4) Uani 1 1 d . . . . .
C15 C 0.92451(10) 0.51223(15) 0.54028(11) 0.0201(5) Uani 1 1 d . . . . .
H15 H 0.953192 0.552315 0.546144 0.024 Uiso 1 1 calc R . . . .
C16 C 0.93055(11) 0.45726(17) 0.59053(12) 0.0274(6) Uani 1 1 d . . . . .
H16 H 0.963053 0.461231 0.630291 0.033 Uiso 1 1 calc R . . . .
C17 C 0.88867(13) 0.39658(17) 0.58207(13) 0.0325(6) Uani 1 1 d . . . . .
H17 H 0.893125 0.360035 0.616022 0.039 Uiso 1 1 calc R . . . .
C18 C 0.83995(14) 0.39033(17) 0.52277(14) 0.0350(6) Uani 1 1 d . . . . .
H18 H 0.812065 0.349191 0.516613 0.042 Uiso 1 1 calc R . . . .
C19 C 0.83325(12) 0.44582(16) 0.47293(13) 0.0299(6) Uani 1 1 d . . . . .
H19 H 0.800267 0.442155 0.433572 0.036 Uiso 1 1 calc R . . . .
C20 C 0.89359(9) 0.53089(13) 0.35495(11) 0.0154(4) Uani 1 1 d . . . . .
C21 C 0.89615(10) 0.44871(14) 0.34860(12) 0.0211(5) Uani 1 1 d . . . . .
H21 H 0.887052 0.415389 0.378576 0.025 Uiso 1 1 calc R . . . .
C22 C 0.91249(10) 0.41666(15) 0.29690(13) 0.0259(5) Uani 1 1 d . . . . .
H22 H 0.913733 0.361817 0.292129 0.031 Uiso 1 1 calc R . . . .
C23 C 0.92681(10) 0.46599(16) 0.25285(12) 0.0260(5) Uani 1 1 d . . . . .
H23 H 0.937661 0.444254 0.218556 0.031 Uiso 1 1 calc R . . . .
C24 C 0.92508(10) 0.54750(16) 0.25957(12) 0.0231(5) Uani 1 1 d . . . . .
H24 H 0.935444 0.580620 0.230347 0.028 Uiso 1 1 calc R . . . .
C25 C 0.90781(10) 0.57986(14) 0.31006(11) 0.0176(4) Uani 1 1 d . . . . .
H25 H 0.905744 0.634758 0.313879 0.021 Uiso 1 1 calc R . . . .
C26 C 0.60940(9) 0.55635(13) 0.24963(10) 0.0130(4) Uani 1 1 d . . . . .
C27 C 0.57259(10) 0.48940(13) 0.23187(11) 0.0168(4) Uani 1 1 d . . . . .
H27 H 0.569533 0.454856 0.264504 0.020 Uiso 1 1 calc R . . . .
C28 C 0.54034(10) 0.47424(14) 0.16517(11) 0.0196(5) Uani 1 1 d . . . . .
H28 H 0.515247 0.429891 0.153321 0.024 Uiso 1 1 calc R . . . .
C29 C 0.54542(10) 0.52487(14) 0.11630(11) 0.0195(5) Uani 1 1 d . . . . .
H29 H 0.523962 0.514244 0.071766 0.023 Uiso 1 1 calc R . . . .
C30 C 0.58248(10) 0.59143(13) 0.13371(11) 0.0171(4) Uani 1 1 d . . . . .
H30 H 0.585911 0.625332 0.100854 0.020 Uiso 1 1 calc R . . . .
C31 C 0.61438(9) 0.60735(13) 0.20013(10) 0.0142(4) Uani 1 1 d . . . . .
H31 H 0.639131 0.652022 0.211789 0.017 Uiso 1 1 calc R . . . .
C32 C 0.61096(9) 0.67144(12) 0.34753(10) 0.0132(4) Uani 1 1 d . . . . .
C33 C 0.64178(10) 0.74240(14) 0.37030(11) 0.0188(4) Uani 1 1 d . . . . .
H33 H 0.683486 0.745059 0.379503 0.023 Uiso 1 1 calc R . . . .
C34 C 0.61072(11) 0.80894(14) 0.37930(12) 0.0217(5) Uani 1 1 d . . . . .
H34 H 0.631580 0.855946 0.394970 0.026 Uiso 1 1 calc R . . . .
C35 C 0.54853(10) 0.80533(13) 0.36490(11) 0.0193(4) Uani 1 1 d . . . . .
H35 H 0.527588 0.850141 0.370552 0.023 Uiso 1 1 calc R . . . .
C36 C 0.51739(10) 0.73514(14) 0.34210(12) 0.0193(4) Uani 1 1 d . . . . .
H36 H 0.475676 0.732872 0.332907 0.023 Uiso 1 1 calc R . . . .
C37 C 0.54817(10) 0.66846(13) 0.33298(11) 0.0168(4) Uani 1 1 d . . . . .
H37 H 0.527066 0.621648 0.317173 0.020 Uiso 1 1 calc R . . . .
C38 C 0.64065(9) 0.50753(13) 0.38876(10) 0.0154(4) Uani 1 1 d . . . . .
C39 C 0.62021(10) 0.52497(15) 0.44107(11) 0.0219(5) Uani 1 1 d . . . . .
H39 H 0.605232 0.575359 0.444459 0.026 Uiso 1 1 calc R . . . .
C40 C 0.62210(12) 0.46731(17) 0.48829(13) 0.0296(6) Uani 1 1 d . . . . .
H40 H 0.608860 0.479553 0.523450 0.035 Uiso 1 1 calc R . . . .
C41 C 0.64361(12) 0.39166(17) 0.48327(13) 0.0302(6) Uani 1 1 d . . . . .
H41 H 0.644525 0.353109 0.514746 0.036 Uiso 1 1 calc R . . . .
C42 C 0.66376(11) 0.37379(15) 0.43099(13) 0.0268(5) Uani 1 1 d . . . . .
H42 H 0.678117 0.323088 0.427377 0.032 Uiso 1 1 calc R . . . .
C43 C 0.66254(11) 0.43125(14) 0.38421(12) 0.0211(5) Uani 1 1 d . . . . .
H43 H 0.676398 0.418999 0.349498 0.025 Uiso 1 1 calc R . . . .
O3 O 0.65508(13) 0.24203(14) 0.59662(14) 0.0720(9) Uani 1 1 d . . . . .
O4 O 0.68256(11) 0.21610(13) 0.70018(14) 0.0516(6) Uani 1 1 d . . . . .
O5 O 0.74412(11) 0.19253(14) 0.64876(13) 0.0516(6) Uani 1 1 d . . . . .
N2 N 0.69385(11) 0.21727(13) 0.64634(13) 0.0360(6) Uani 1 1 d . . . . .
C44 C 1.0633(2) 0.77336(19) 0.27726(18) 0.0646(12) Uani 1 1 d . . . . .
H44 H 1.105452 0.773355 0.294819 0.077 Uiso 1 1 calc R . . . .
C45 C 1.0296(2) 0.77363(19) 0.31855(17) 0.0613(12) Uani 1 1 d . . . . .
H45 H 1.049019 0.774170 0.364428 0.074 Uiso 1 1 calc R . . . .
C46 C 0.9669(3) 0.77310(18) 0.29217(17) 0.0633(13) Uani 1 1 d . . . . .
H46 H 0.944459 0.772560 0.320512 0.076 Uiso 1 1 calc R . . . .
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'
N N 0.0311 0.0180 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 13 0.0506
0 0 -13 0.0506
13 1 -11 0.0474
-13 -1 11 0.0474
8 -8 -9 0.1107
-8 8 9 0.1107
8 8 -7 0.1233
-8 -8 7 0.1233
-14 0 0 0.0417
15 0 -4 0.0512
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 165.49(2) . . ?
N1 Rh1 P1 91.39(5) . . ?
N1 Rh1 P2 92.93(5) . . ?
C1 Rh1 P1 88.13(7) . . ?
C1 Rh1 P2 87.74(7) . . ?
C1 Rh1 N1 179.01(10) . . ?
C8 P1 Rh1 117.03(7) . . ?
C8 P1 C14 109.11(10) . . ?
C8 P1 C20 103.63(10) . . ?
C14 P1 Rh1 107.58(7) . . ?
C20 P1 Rh1 113.53(7) . . ?
C20 P1 C14 105.32(10) . . ?
C26 P2 Rh1 118.54(7) . . ?
C32 P2 Rh1 117.19(7) . . ?
C32 P2 C26 102.88(9) . . ?
C32 P2 C38 106.18(10) . . ?
C38 P2 Rh1 104.09(7) . . ?
C38 P2 C26 107.07(10) . . ?
C7 O2 H2 109.5 . . ?
C2 N1 Rh1 119.84(16) . . ?
C6 N1 Rh1 121.48(16) . . ?
C6 N1 C2 118.7(2) . . ?
O1 C1 Rh1 179.4(2) . . ?
N1 C2 H2A 119.0 . . ?
N1 C2 C3 122.0(2) . . ?
C3 C2 H2A 119.0 . . ?
C2 C3 H3 120.6 . . ?
C4 C3 C2 118.8(3) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0(2) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 118.1(3) . . ?
C4 C5 C7 121.2(3) . . ?
C6 C5 C7 120.6(3) . . ?
N1 C6 C5 122.5(2) . . ?
N1 C6 H6 118.8 . . ?
C5 C6 H6 118.8 . . ?
O2 C7 C5 113.9(3) . . ?
O2 C7 H7A 108.8 . . ?
O2 C7 H7B 108.8 . . ?
C5 C7 H7A 108.8 . . ?
C5 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
C9 C8 P1 118.56(17) . . ?
C9 C8 C13 119.0(2) . . ?
C13 C8 P1 122.23(17) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.2(2) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.3(2) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.2(2) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 119.9(2) . . ?
C13 C12 H12 120.0 . . ?
C8 C13 H13 119.8 . . ?
C12 C13 C8 120.3(2) . . ?
C12 C13 H13 119.8 . . ?
C15 C14 P1 124.08(18) . . ?
C19 C14 P1 116.90(17) . . ?
C19 C14 C15 119.0(2) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.8(2) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.7(2) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0(2) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.5(3) . . ?
C19 C18 H18 120.2 . . ?
C14 C19 H19 119.5 . . ?
C18 C19 C14 121.0(2) . . ?
C18 C19 H19 119.5 . . ?
C21 C20 P1 122.06(18) . . ?
C25 C20 P1 117.76(16) . . ?
C25 C20 C21 119.5(2) . . ?
C20 C21 H21 120.2 . . ?
C20 C21 C22 119.5(2) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.4(2) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.2(2) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 120.1 . . ?
C23 C24 C25 119.8(2) . . ?
C25 C24 H24 120.1 . . ?
C20 C25 H25 119.7 . . ?
C24 C25 C20 120.5(2) . . ?
C24 C25 H25 119.7 . . ?
C27 C26 P2 124.46(16) . . ?
C27 C26 C31 119.67(19) . . ?
C31 C26 P2 115.86(16) . . ?
C26 C27 H27 120.1 . . ?
C26 C27 C28 119.8(2) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.3(2) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C30 120.1(2) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 119.9(2) . . ?
C31 C30 H30 120.0 . . ?
C26 C31 H31 119.9 . . ?
C30 C31 C26 120.1(2) . . ?
C30 C31 H31 119.9 . . ?
C33 C32 P2 119.91(16) . . ?
C33 C32 C37 119.3(2) . . ?
C37 C32 P2 120.79(16) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.4(2) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 120.1 . . ?
C33 C34 C35 119.9(2) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 119.9 . . ?
C34 C35 C36 120.2(2) . . ?
C36 C35 H35 119.9 . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.2(2) . . ?
C37 C36 H36 119.9 . . ?
C32 C37 H37 120.0 . . ?
C36 C37 C32 120.0(2) . . ?
C36 C37 H37 120.0 . . ?
C39 C38 P2 121.59(18) . . ?
C39 C38 C43 119.0(2) . . ?
C43 C38 P2 118.47(16) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 C38 120.2(2) . . ?
C40 C39 H39 119.9 . . ?
C39 C40 H40 119.8 . . ?
C41 C40 C39 120.4(2) . . ?
C41 C40 H40 119.8 . . ?
C40 C41 H41 120.2 . . ?
C40 C41 C42 119.6(2) . . ?
C42 C41 H41 120.2 . . ?
C41 C42 H42 119.9 . . ?
C43 C42 C41 120.2(2) . . ?
C43 C42 H42 119.9 . . ?
C38 C43 H43 119.8 . . ?
C42 C43 C38 120.5(2) . . ?
C42 C43 H43 119.7 . . ?
O3 N2 O4 118.4(3) . . ?
O3 N2 O5 124.8(3) . . ?
O5 N2 O4 116.8(3) . . ?
C45 C44 H44 120.4 . . ?
C45 C44 C46 119.1(4) . 2_755 ?
C46 C44 H44 120.4 2_755 . ?
C44 C45 H45 119.9 . . ?
C44 C45 C46 120.2(4) . . ?
C46 C45 H45 119.9 . . ?
C44 C46 H46 119.6 2_755 . ?
C45 C46 C44 120.7(4) . 2_755 ?
C45 C46 H46 119.6 . . ?
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 2.3209(5) . ?
Rh1 P2 2.3203(5) . ?
Rh1 N1 2.0975(18) . ?
Rh1 C1 1.829(2) . ?
P1 C8 1.819(2) . ?
P1 C14 1.823(2) . ?
P1 C20 1.823(2) . ?
P2 C26 1.822(2) . ?
P2 C32 1.815(2) . ?
P2 C38 1.820(2) . ?
O1 C1 1.148(3) . ?
O2 H2 0.8200 . ?
O2 C7 1.403(4) . ?
N1 C2 1.348(3) . ?
N1 C6 1.337(3) . ?
C2 H2A 0.9300 . ?
C2 C3 1.385(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.373(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.382(4) . ?
C5 C6 1.390(3) . ?
C5 C7 1.497(4) . ?
C6 H6 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.391(3) . ?
C8 C13 1.405(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.391(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.381(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.386(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.385(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.397(3) . ?
C14 C19 1.396(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.388(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.385(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.390(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.385(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.393(3) . ?
C20 C25 1.390(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.397(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.381(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.381(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.388(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.391(3) . ?
C26 C31 1.399(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.391(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.385(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.388(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.387(3) . ?
C31 H31 0.9300 . ?
C32 C33 1.394(3) . ?
C32 C37 1.397(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.384(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.384(3) . ?
C35 H35 0.9300 . ?
C35 C36 1.386(3) . ?
C36 H36 0.9300 . ?
C36 C37 1.383(3) . ?
C37 H37 0.9300 . ?
C38 C39 1.392(3) . ?
C38 C43 1.398(3) . ?
C39 H39 0.9300 . ?
C39 C40 1.390(3) . ?
C40 H40 0.9300 . ?
C40 C41 1.387(4) . ?
C41 H41 0.9300 . ?
C41 C42 1.388(4) . ?
C42 H42 0.9300 . ?
C42 C43 1.385(3) . ?
C43 H43 0.9300 . ?
O3 N2 1.212(3) . ?
O4 N2 1.267(3) . ?
O5 N2 1.234(3) . ?
C44 H44 0.9300 . ?
C44 C45 1.372(6) . ?
C44 C46 1.410(5) 2_755 ?
C45 H45 0.9300 . ?
C45 C46 1.382(6) . ?
C46 H46 0.9300 . ?
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
-0.0001 0.0000 13.0000 0.3391 -0.5887 0.7283
0.0001 -0.0000 -13.0000 -0.3391 0.5887 -0.7283
13.0000 1.0000 -11.0000 -0.8679 -0.1938 -0.4792
-13.0000 -1.0000 11.0000 0.8679 0.1938 0.4792
8.0001 -8.0000 -9.0000 -0.9133 0.4619 0.1175
-8.0001 8.0000 9.0000 0.9133 -0.4619 -0.1175
8.0000 8.0000 -7.0000 -0.2650 -0.5204 -0.7684
-8.0000 -8.0000 7.0000 0.2650 0.5204 0.7684
-14.0000 -0.0000 -0.0000 0.6658 0.6852 -0.2147
15.0000 0.0000 -4.0000 -0.8177 -0.5529 0.0060
