#------------------------------------------------------------------------------
#$Date: 2020-09-17 02:12:34 +0300 (Thu, 17 Sep 2020) $
#$Revision: 256466 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/87/4038759.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_4038759
loop_
_publ_author_name
'Wertz, Benjamin'
'Ren, Zhi'
'Bacsa, John'
'Musaev, Djamaladdin G.'
'Davies, Huw M. L.'
_publ_section_title
;
 Comparison of 1,2-Diarylcyclopropanecarboxylates with
 1,2,2-Triarylcyclopropanecarboxylates as Chiral Ligands for
 Dirhodium-Catalyzed Cyclopropanation and C-H Functionalization.
;
_journal_name_full               'The Journal of organic chemistry'
_journal_paper_doi               10.1021/acs.joc.0c01276
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C68 H58 N2 O8 Rh2, 2(C2 H3 N)'
_chemical_formula_sum            'C72 H64 N4 O8 Rh2'
_chemical_formula_weight         1319.09
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2017-04-05
_audit_creation_method
;
Olex2 1.2-dev
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5332)
;
_cell_angle_alpha                90
_cell_angle_beta                 100.901(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.8960(2)
_cell_length_b                   21.1720(4)
_cell_length_c                   14.8082(3)
_cell_measurement_reflns_used    56447
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      37.9570
_cell_measurement_theta_min      2.2830
_cell_volume                     3046.60(11)
_computing_cell_refinement       'CrysAlisPro 1.171.39.9g (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.9g (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.9g (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 HyPix
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω     52.00 104.00   0.50    7.00    --   29.51 152.00 103.00  104
  2  ω     52.00 104.00   0.50    7.00    --   29.51  77.00 120.00  104
  3  ω     62.00  88.00   0.50    7.00    --   29.51 178.00 -30.00   52
  4  ω     40.00 108.00   0.50    7.00    --   29.51 178.00-150.00  136
  5  ω     39.00  77.00   0.50    7.00    --   29.51 178.00-180.00   76
  6  ω    -82.00 -38.00   0.50    7.00    --  -29.66 122.00 -56.00   88
  7  ω    -97.00 -72.00   0.50    7.00    --  -29.66 152.00 103.00   50
  8  ω      1.00  29.00   0.50    7.00    --   29.51  77.00 120.00   56
  9  ω      8.00  82.00   0.50    7.00    --   29.51-122.00-138.00  148
 10  ω     24.00 100.00   0.50    7.00    --   29.51-152.00  61.00  152
 11  ω   -108.00 -62.00   0.50    7.00    --  -29.66-178.00 -30.00   92
 12  ω   -108.00 -61.00   0.50    7.00    --  -29.66-178.00 -90.00   94
 13  ω   -103.00  -1.00   0.50    7.00    --  -29.66 -77.00-150.00  204
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0538921000
_diffrn_orient_matrix_UB_12      0.0045679000
_diffrn_orient_matrix_UB_13      -0.0384706000
_diffrn_orient_matrix_UB_21      0.0027169000
_diffrn_orient_matrix_UB_22      0.0329913000
_diffrn_orient_matrix_UB_23      0.0082106000
_diffrn_orient_matrix_UB_31      0.0491807000
_diffrn_orient_matrix_UB_32      0.0032549000
_diffrn_orient_matrix_UB_33      -0.0288991000
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            65165
_diffrn_reflns_point_group_measured_fraction_full 0.955
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.338
_diffrn_reflns_theta_min         2.096
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.603
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.404
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.9g (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            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_description       prism
_exptl_crystal_F_000             1356
_exptl_crystal_recrystallization_method
'The material was recrystallised from --- by as supplied'
_exptl_crystal_size_max          0.522
_exptl_crystal_size_mid          0.483
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.499
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details
;
 Flack x determined using 10662 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.015(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     822
_refine_ls_number_reflns         24058
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0197
_refine_ls_R_factor_gt           0.0192
_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)+(0.0280P)²+0.3728P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0488
_refine_ls_wR_factor_ref         0.0490
_reflns_Friedel_coverage         0.851
_reflns_Friedel_fraction_full    0.912
_reflns_Friedel_fraction_max     0.887
_reflns_number_gt                23688
_reflns_number_total             24058
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jo0c01276_si_004.cif
_cod_data_source_block           bw-04-04
_cod_database_code               4038759
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         C71H64N5O8Rh2
_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.
;
_diffrn_oxdiff_ac3_digest_frames
;
01204dd57a4f84014d45f02fd1d64556a901356f9fd
;
_diffrn_oxdiff_ac3_digest_hkl
;
0101838c470f6b91f7f76bb161929dc9fcae9b
;
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     34.89
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C4-H4B = C4-H4A
 0.995 with sigma of 0.005
 C3-H3
 0.995 with sigma of 0.005
 C19-H19 = C20-H20B = C20-H20A
 0.995 with sigma of 0.005
 C52-H52B = C52-H52A = C51-H51
 0.995 with sigma of 0.005
 C36-H36A = C36-H36B = C35-H35
 0.995 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
Uiso(H4B) = Uiso(H4A)
Uiso(H20B) = Uiso(H20A) = Uiso(H19)
Uiso(H52A) = Uiso(H52B) = Uiso(H51)
4.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C12(H12), C14(H14), C8(H8), C60(H60), C6(H6), C15(H15), C44(H44),
 C22(H22), C48(H48), C64(H64), C16(H16), C28(H28), C13(H13), C10(H10), C31(H31),
  C38(H38), C56(H56), C47(H47), C45(H45), C46(H46), C7(H7), C54(H54), C32(H32),
 C61(H61), C30(H30), C23(H23), C58(H58), C29(H29), C57(H57), C55(H55), C63(H63),
  C39(H39), C42(H42), C24(H24), C26(H26), C62(H62), C41(H41), C40(H40), C25(H25)
4.b Idealised Me refined as rotating group:
 C66(H66A,H66B,H66C), C68(H68A,H68B,H68C), C70(H70A,H70B,H70C), C72(H72A,H72B,
 H72C)
;
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a loop with paratone oil'
_olex2_submission_original_sample_id BW-04-04
_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 1.195
_oxdiff_exptl_absorpt_empirical_full_min 0.817
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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 0.41733(2) 0.50986(2) 0.74918(2) 0.00700(2) Uani 1 1 d . . . . .
Rh2 Rh 0.18046(2) 0.48370(2) 0.74106(2) 0.00709(2) Uani 1 1 d . . . . .
O1 O 0.18535(11) 0.53337(6) 0.86015(8) 0.01120(18) Uani 1 1 d . . . . .
O3 O 0.13210(11) 0.56307(5) 0.66323(8) 0.01147(18) Uani 1 1 d . . . . .
O5 O 0.24231(11) 0.40378(5) 0.81062(8) 0.01194(19) Uani 1 1 d . . . . .
O2 O 0.40288(11) 0.56443(6) 0.85952(8) 0.01083(18) Uani 1 1 d . . . . .
O7 O 0.18839(11) 0.43723(6) 0.62271(8) 0.01144(19) Uani 1 1 d . . . . .
O4 O 0.35531(11) 0.58368(5) 0.66231(8) 0.01105(18) Uani 1 1 d . . . . .
O8 O 0.41591(11) 0.45489(6) 0.63578(8) 0.01127(18) Uani 1 1 d . . . . .
O6 O 0.46573(11) 0.43043(5) 0.82749(8) 0.01111(18) Uani 1 1 d . . . . .
N2 N 0.63762(14) 0.54071(7) 0.75888(10) 0.0136(2) Uani 1 1 d . . . . .
N1 N -0.03637(14) 0.45210(7) 0.73209(10) 0.0134(2) Uani 1 1 d . . . . .
C1 C 0.29374(15) 0.56405(7) 0.89234(10) 0.0097(2) Uani 1 1 d . . . . .
C33 C 0.36937(15) 0.39285(7) 0.83545(10) 0.0098(2) Uani 1 1 d . . . . .
C66 C -0.27787(16) 0.40095(9) 0.71625(15) 0.0202(3) Uani 1 1 d . . . . .
H66A H -0.3401 0.4202 0.6642 0.030 Uiso 1 1 calc GR . . . .
H66B H -0.3135 0.4082 0.7728 0.030 Uiso 1 1 calc GR . . . .
H66C H -0.2716 0.3554 0.7058 0.030 Uiso 1 1 calc GR . . . .
C17 C 0.22764(15) 0.59022(7) 0.63223(10) 0.0098(2) Uani 1 1 d . . . . .
C49 C 0.30154(15) 0.43140(7) 0.59621(10) 0.0101(2) Uani 1 1 d . . . . .
C9 C 0.72590(17) 0.49985(9) 1.02752(13) 0.0212(3) Uani 1 1 d . . . . .
H9 H 0.7944 0.4999 0.9904 0.025 Uiso 1 1 calc R . . . .
C53 C 0.16063(16) 0.29739(8) 0.56599(11) 0.0144(3) Uani 1 1 d . . . . .
C68 C 0.87737(18) 0.59270(10) 0.76631(18) 0.0266(4) Uani 1 1 d . . . . .
H68A H 0.9137 0.5809 0.7115 0.040 Uiso 1 1 calc GR . . . .
H68B H 0.9407 0.5783 0.8215 0.040 Uiso 1 1 calc GR . . . .
H68C H 0.8678 0.6387 0.7685 0.040 Uiso 1 1 calc GR . . . .
C65 C -0.14218(16) 0.42910(8) 0.72518(11) 0.0135(2) Uani 1 1 d . . . . .
C12 C 0.08358(18) 0.67067(8) 0.94732(13) 0.0182(3) Uani 1 1 d . . . . .
H12 H 0.1216 0.6917 0.9013 0.022 Uiso 1 1 calc R . . . .
C27 C 0.10660(16) 0.59306(7) 0.46813(10) 0.0124(2) Uani 1 1 d . . . . .
C4 C 0.40603(17) 0.65265(8) 0.99979(12) 0.0149(3) Uani 1 1 d D . . . .
C51 C 0.22006(17) 0.33198(8) 0.49511(11) 0.0146(3) Uani 1 1 d D . . . .
C11 C 0.15495(16) 0.62093(8) 0.99576(11) 0.0125(2) Uani 1 1 d . . . . .
C14 C -0.09847(19) 0.65938(10) 1.03237(14) 0.0230(3) Uani 1 1 d . . . . .
H14 H -0.1846 0.6726 1.0453 0.028 Uiso 1 1 calc R . . . .
C50 C 0.30145(16) 0.39446(7) 0.51023(10) 0.0117(2) Uani 1 1 d . . . . .
C52 C 0.16405(17) 0.38989(8) 0.44462(11) 0.0161(3) Uani 1 1 d D . . . .
C35 C 0.35859(17) 0.30818(8) 0.96462(11) 0.0143(3) Uani 1 1 d D . . . .
C8 C 0.72773(19) 0.45370(9) 1.09395(13) 0.0208(3) Uani 1 1 d . . . . .
H8 H 0.7979 0.4225 1.1031 0.025 Uiso 1 1 calc R . . . .
C34 C 0.40852(15) 0.32884(7) 0.87586(10) 0.0109(2) Uani 1 1 d . . . . .
C18 C 0.18374(15) 0.63039(7) 0.54754(10) 0.0111(2) Uani 1 1 d . . . . .
C59 C 0.43151(16) 0.39661(7) 0.47271(11) 0.0130(2) Uani 1 1 d . . . . .
C19 C 0.13946(17) 0.69885(7) 0.55702(11) 0.0137(2) Uani 1 1 d D . . . .
C43 C 0.54713(16) 0.30512(7) 0.86623(10) 0.0120(2) Uani 1 1 d . . . . .
C36 C 0.29564(17) 0.28079(8) 0.87329(12) 0.0153(3) Uani 1 1 d D . . . .
C2 C 0.29364(15) 0.60361(7) 0.97603(10) 0.0110(2) Uani 1 1 d . . . . .
C60 C 0.53231(18) 0.35093(8) 0.49772(13) 0.0183(3) Uani 1 1 d . . . . .
H60 H 0.5183 0.3181 0.5388 0.022 Uiso 1 1 calc R . . . .
C67 C 0.74354(16) 0.56330(8) 0.76249(12) 0.0154(3) Uani 1 1 d . . . . .
C6 C 0.5248(2) 0.49931(9) 1.13313(14) 0.0237(4) Uani 1 1 d . . . . .
H6 H 0.4557 0.4987 1.1697 0.028 Uiso 1 1 calc R . . . .
C3 C 0.41238(16) 0.59542(8) 1.05949(11) 0.0137(2) Uani 1 1 d D . . . .
C5 C 0.52156(16) 0.54634(8) 1.06695(11) 0.0145(3) Uani 1 1 d . . . . .
C15 C -0.0286(2) 0.60954(10) 1.08039(14) 0.0239(3) Uani 1 1 d . . . . .
H15 H -0.0672 0.5884 1.1261 0.029 Uiso 1 1 calc R . . . .
C44 C 0.55969(18) 0.26022(8) 0.79934(12) 0.0155(3) Uani 1 1 d . . . . .
H44 H 0.4801 0.2459 0.7582 0.019 Uiso 1 1 calc R . . . .
C22 C -0.0014(2) 0.74127(10) 0.66443(13) 0.0212(3) Uani 1 1 d . . . . .
H22 H -0.0800 0.7258 0.6235 0.025 Uiso 1 1 calc R . . . .
C20 C 0.27447(17) 0.68370(8) 0.52891(11) 0.0146(3) Uani 1 1 d D . . . .
C48 C 0.66511(16) 0.32644(8) 0.92526(12) 0.0155(3) Uani 1 1 d . . . . .
H48 H 0.6578 0.3575 0.9704 0.019 Uiso 1 1 calc R . . . .
C64 C 0.45269(18) 0.44418(8) 0.41224(12) 0.0177(3) Uani 1 1 d . . . . .
H64 H 0.3843 0.4756 0.3947 0.021 Uiso 1 1 calc R . . . .
C16 C 0.09797(18) 0.59016(9) 1.06218(12) 0.0184(3) Uani 1 1 d . . . . .
H16 H 0.1453 0.5558 1.0953 0.022 Uiso 1 1 calc R . . . .
C28 C 0.16639(19) 0.57910(9) 0.39283(12) 0.0191(3) Uani 1 1 d . . . . .
H28 H 0.2576 0.5927 0.3921 0.023 Uiso 1 1 calc R . . . .
C13 C -0.04291(18) 0.68994(9) 0.96558(14) 0.0220(3) Uani 1 1 d . . . . .
H13 H -0.0909 0.7240 0.9322 0.026 Uiso 1 1 calc R . . . .
C10 C 0.62481(17) 0.54604(9) 1.01468(12) 0.0187(3) Uani 1 1 d . . . . .
H10 H 0.6259 0.5779 0.9697 0.022 Uiso 1 1 calc R . . . .
C31 C -0.0986(2) 0.53847(10) 0.39353(14) 0.0250(4) Uani 1 1 d . . . . .
H31 H -0.1897 0.5246 0.3941 0.030 Uiso 1 1 calc R . . . .
C21 C 0.12945(18) 0.72979(7) 0.64580(11) 0.0149(3) Uani 1 1 d . . . . .
C38 C 0.15568(19) 0.37596(10) 0.98741(14) 0.0225(3) Uani 1 1 d . . . . .
H38 H 0.1154 0.3720 0.9241 0.027 Uiso 1 1 calc R . . . .
C56 C 0.0523(2) 0.22164(9) 0.68994(12) 0.0205(3) Uani 1 1 d . . . . .
H56 H 0.0145 0.1959 0.7315 0.025 Uiso 1 1 calc R . . . .
C47 C 0.79355(17) 0.30234(9) 0.91813(13) 0.0199(3) Uani 1 1 d . . . . .
H47 H 0.8737 0.3170 0.9585 0.024 Uiso 1 1 calc R . . . .
C45 C 0.6888(2) 0.23624(9) 0.79276(13) 0.0200(3) Uani 1 1 d . . . . .
H45 H 0.6969 0.2056 0.7472 0.024 Uiso 1 1 calc R . . . .
C46 C 0.80498(19) 0.25698(9) 0.85235(13) 0.0213(3) Uani 1 1 d . . . . .
H46 H 0.8927 0.2402 0.8483 0.026 Uiso 1 1 calc R . . . .
C7 C 0.6268(2) 0.45338(10) 1.14688(14) 0.0262(4) Uani 1 1 d . . . . .
H7 H 0.6271 0.4218 1.1925 0.031 Uiso 1 1 calc R . . . .
C54 C 0.04103(17) 0.31549(8) 0.59561(12) 0.0164(3) Uani 1 1 d . . . . .
H54 H -0.0044 0.3536 0.5737 0.020 Uiso 1 1 calc R . . . .
C32 C -0.02685(18) 0.57200(9) 0.46777(12) 0.0190(3) Uani 1 1 d . . . . .
H32 H -0.0691 0.5807 0.5189 0.023 Uiso 1 1 calc R . . . .
C61 C 0.65350(19) 0.35271(9) 0.46330(15) 0.0230(3) Uani 1 1 d . . . . .
H61 H 0.7223 0.3215 0.4812 0.028 Uiso 1 1 calc R . . . .
C30 C -0.0384(2) 0.52509(10) 0.31854(14) 0.0266(4) Uani 1 1 d . . . . .
H30 H -0.0879 0.5022 0.2677 0.032 Uiso 1 1 calc R . . . .
C23 C -0.0184(2) 0.77502(10) 0.74196(14) 0.0246(4) Uani 1 1 d . . . . .
H23 H -0.1083 0.7830 0.7532 0.030 Uiso 1 1 calc R . . . .
C37 C 0.28234(17) 0.34762(8) 1.02148(12) 0.0159(3) Uani 1 1 d . . . . .
C58 C 0.22501(18) 0.24133(8) 0.59991(12) 0.0184(3) Uani 1 1 d . . . . .
H58 H 0.3071 0.2287 0.5805 0.022 Uiso 1 1 calc R . . . .
C29 C 0.0940(2) 0.54528(10) 0.31834(13) 0.0268(4) Uani 1 1 d . . . . .
H29 H 0.1361 0.5361 0.2672 0.032 Uiso 1 1 calc R . . . .
C57 C 0.1718(2) 0.20361(9) 0.66139(13) 0.0209(3) Uani 1 1 d . . . . .
H57 H 0.2173 0.1656 0.6837 0.025 Uiso 1 1 calc R . . . .
C55 C -0.01198(19) 0.27747(9) 0.65755(13) 0.0192(3) Uani 1 1 d . . . . .
H55 H -0.0934 0.2901 0.6778 0.023 Uiso 1 1 calc R . . . .
C63 C 0.5736(2) 0.44601(9) 0.37723(14) 0.0227(3) Uani 1 1 d . . . . .
H63 H 0.5875 0.4786 0.3359 0.027 Uiso 1 1 calc R . . . .
C39 C 0.0885(2) 0.40995(10) 1.04599(17) 0.0287(4) Uani 1 1 d . . . . .
H39 H 0.0036 0.4302 1.0219 0.034 Uiso 1 1 calc R . . . .
C42 C 0.3368(2) 0.35386(10) 1.11491(14) 0.0244(3) Uani 1 1 d . . . . .
H42 H 0.4234 0.3353 1.1392 0.029 Uiso 1 1 calc R . . . .
C24 C 0.0952(2) 0.79697(9) 0.80279(14) 0.0248(4) Uani 1 1 d . . . . .
H24 H 0.0839 0.8200 0.8559 0.030 Uiso 1 1 calc R . . . .
C26 C 0.2416(2) 0.75227(11) 0.70698(14) 0.0258(4) Uani 1 1 d . . . . .
H26 H 0.3315 0.7452 0.6953 0.031 Uiso 1 1 calc R . . . .
C62 C 0.6738(2) 0.40020(10) 0.40277(15) 0.0240(4) Uani 1 1 d . . . . .
H62 H 0.7563 0.4014 0.3788 0.029 Uiso 1 1 calc R . . . .
C41 C 0.2674(2) 0.38670(12) 1.17358(15) 0.0311(4) Uani 1 1 d . . . . .
H41 H 0.3057 0.3897 1.2373 0.037 Uiso 1 1 calc R . . . .
C40 C 0.1436(2) 0.41475(10) 1.13917(17) 0.0305(5) Uani 1 1 d . . . . .
H40 H 0.0959 0.4374 1.1788 0.037 Uiso 1 1 calc R . . . .
C25 C 0.2255(2) 0.78529(11) 0.78586(15) 0.0295(4) Uani 1 1 d . . . . .
H25 H 0.3041 0.7997 0.8279 0.035 Uiso 1 1 calc R . . . .
N3 N 0.6433(2) 0.72349(12) 0.65489(18) 0.0410(5) Uani 1 1 d . . . . .
C70 C 0.5725(2) 0.69218(11) 0.80921(16) 0.0295(4) Uani 1 1 d . . . . .
H70A H 0.5089 0.6563 0.7986 0.044 Uiso 1 1 calc GR . . . .
H70B H 0.5274 0.7279 0.8333 0.044 Uiso 1 1 calc GR . . . .
H70C H 0.6548 0.6802 0.8538 0.044 Uiso 1 1 calc GR . . . .
C69 C 0.6120(2) 0.71025(11) 0.72288(16) 0.0285(4) Uani 1 1 d . . . . .
C72 C 0.5991(3) 0.58238(13) 0.52819(17) 0.0345(5) Uani 1 1 d . . . . .
H72A H 0.6488 0.5424 0.5279 0.052 Uiso 1 1 calc GR . . . .
H72B H 0.5200 0.5763 0.5583 0.052 Uiso 1 1 calc GR . . . .
H72C H 0.6608 0.6142 0.5618 0.052 Uiso 1 1 calc GR . . . .
N4 N 0.5127(2) 0.61999(12) 0.36030(19) 0.0434(5) Uani 1 1 d . . . . .
C71 C 0.5515(2) 0.60347(11) 0.43419(18) 0.0304(4) Uani 1 1 d . . . . .
H4A H 0.388(3) 0.6928(7) 1.0295(17) 0.019(4) Uiso 1 1 d D . . . .
H4B H 0.471(2) 0.6578(13) 0.9570(15) 0.019(4) Uiso 1 1 d D . . . .
H3 H 0.379(3) 0.5982(12) 1.1185(10) 0.017(6) Uiso 1 1 d D . . . .
H20A H 0.278(3) 0.6919(12) 0.4636(7) 0.017(3) Uiso 1 1 d D . . . .
H20B H 0.3567(16) 0.6905(12) 0.5776(12) 0.017(3) Uiso 1 1 d D . . . .
H19 H 0.0636(18) 0.7113(12) 0.5063(12) 0.017(3) Uiso 1 1 d D . . . .
H52A H 0.0857(18) 0.4135(11) 0.4616(17) 0.017(3) Uiso 1 1 d D . . . .
H52B H 0.172(3) 0.3943(12) 0.3792(7) 0.017(3) Uiso 1 1 d D . . . .
H51 H 0.267(2) 0.3030(10) 0.4578(16) 0.017(3) Uiso 1 1 d D . . . .
H35 H 0.428(2) 0.2821(11) 1.0054(15) 0.022(6) Uiso 1 1 d D . . . .
H36A H 0.317(3) 0.2358(5) 0.8621(18) 0.021(6) Uiso 1 1 d D . . . .
H36B H 0.2009(12) 0.2925(13) 0.8428(17) 0.021(6) Uiso 1 1 d D . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1180 0.9190 '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
5 2 0 0.2388
-5 -1 1 0.2654
0 0 -1 0.1151
0 0 1 0.1151
4 1 -5 0.2380
-4 -1 5 0.2609
0 1 0 0.2305
3 -4 -5 0.2128
-2 5 4 0.2938
1 5 0 0.2166
0 5 4 0.2173
0 -5 -4 0.1048
0 5 -1 0.2095
0 -5 1 0.2642
0 5 -2 0.1901
5 0 -1 0.2293
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Rh1 Rh2 87.40(3) . . ?
O2 Rh1 O4 90.74(5) . . ?
O2 Rh1 O8 175.64(5) . . ?
O2 Rh1 O6 93.22(5) . . ?
O2 Rh1 N2 89.90(5) . . ?
O4 Rh1 Rh2 88.32(3) . . ?
O4 Rh1 O6 174.26(5) . . ?
O4 Rh1 N2 89.44(5) . . ?
O8 Rh1 Rh2 88.41(3) . . ?
O8 Rh1 O4 87.92(5) . . ?
O8 Rh1 O6 87.83(5) . . ?
O8 Rh1 N2 94.23(5) . . ?
O6 Rh1 Rh2 87.72(3) . . ?
O6 Rh1 N2 94.71(5) . . ?
N2 Rh1 Rh2 176.47(4) . . ?
O1 Rh2 Rh1 88.53(3) . . ?
O1 Rh2 N1 94.09(5) . . ?
O3 Rh2 Rh1 87.74(3) . . ?
O3 Rh2 O1 91.62(5) . . ?
O3 Rh2 N1 95.35(5) . . ?
O5 Rh2 Rh1 88.21(3) . . ?
O5 Rh2 O1 92.04(5) . . ?
O5 Rh2 O3 174.47(5) . . ?
O5 Rh2 O7 88.66(5) . . ?
O5 Rh2 N1 88.53(5) . . ?
O7 Rh2 Rh1 87.59(3) . . ?
O7 Rh2 O1 176.03(5) . . ?
O7 Rh2 O3 87.40(5) . . ?
O7 Rh2 N1 89.83(5) . . ?
N1 Rh2 Rh1 175.88(4) . . ?
C1 O1 Rh2 117.90(9) . . ?
C17 O3 Rh2 117.86(9) . . ?
C33 O5 Rh2 119.48(10) . . ?
C1 O2 Rh1 120.07(10) . . ?
C49 O7 Rh2 119.95(10) . . ?
C17 O4 Rh1 117.80(10) . . ?
C49 O8 Rh1 117.95(9) . . ?
C33 O6 Rh1 118.02(9) . . ?
C67 N2 Rh1 172.09(14) . . ?
C65 N1 Rh2 172.01(14) . . ?
O1 C1 C2 117.73(12) . . ?
O2 C1 O1 125.60(14) . . ?
O2 C1 C2 116.67(13) . . ?
O5 C33 O6 125.78(14) . . ?
O5 C33 C34 116.66(13) . . ?
O6 C33 C34 117.54(13) . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
O3 C17 O4 126.00(14) . . ?
O3 C17 C18 116.12(13) . . ?
O4 C17 C18 117.74(13) . . ?
O7 C49 O8 125.67(14) . . ?
O7 C49 C50 117.33(13) . . ?
O8 C49 C50 117.00(12) . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C10 120.51(16) . . ?
C10 C9 H9 119.7 . . ?
C54 C53 C51 124.02(16) . . ?
C54 C53 C58 118.60(15) . . ?
C58 C53 C51 117.25(14) . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
N1 C65 C66 179.00(17) . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.68(17) . . ?
C13 C12 H12 119.7 . . ?
C28 C27 C18 120.69(14) . . ?
C28 C27 C32 118.43(15) . . ?
C32 C27 C18 120.88(14) . . ?
C2 C4 H4A 120.2(15) . . ?
C2 C4 H4B 117.7(16) . . ?
C3 C4 C2 61.84(11) . . ?
C3 C4 H4A 115.1(15) . . ?
C3 C4 H4B 120.4(16) . . ?
H4A C4 H4B 113(2) . . ?
C53 C51 C50 125.76(13) . . ?
C53 C51 H51 112.0(15) . . ?
C50 C51 H51 109.0(15) . . ?
C52 C51 C53 126.90(14) . . ?
C52 C51 C50 60.06(11) . . ?
C52 C51 H51 113.4(15) . . ?
C12 C11 C2 118.59(14) . . ?
C16 C11 C12 119.18(15) . . ?
C16 C11 C2 122.21(15) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C15 119.88(16) . . ?
C49 C50 C51 119.25(13) . . ?
C49 C50 C52 115.79(13) . . ?
C49 C50 C59 116.02(13) . . ?
C52 C50 C51 58.16(11) . . ?
C59 C50 C51 115.75(12) . . ?
C59 C50 C52 119.59(13) . . ?
C51 C52 C50 61.78(11) . . ?
C51 C52 H52A 121.5(15) . . ?
C51 C52 H52B 118.6(15) . . ?
C50 C52 H52A 117.0(15) . . ?
C50 C52 H52B 113.4(15) . . ?
H52A C52 H52B 114(2) . . ?
C34 C35 H35 112.1(15) . . ?
C36 C35 C34 59.21(10) . . ?
C36 C35 H35 117.2(16) . . ?
C37 C35 C34 126.69(13) . . ?
C37 C35 C36 124.07(15) . . ?
C37 C35 H35 109.6(16) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 C9 119.53(17) . . ?
C7 C8 H8 120.2 . . ?
C33 C34 C35 119.48(12) . . ?
C33 C34 C36 117.72(13) . . ?
C43 C34 C33 115.97(12) . . ?
C43 C34 C35 115.56(12) . . ?
C43 C34 C36 117.44(13) . . ?
C36 C34 C35 58.51(10) . . ?
C17 C18 C19 120.03(13) . . ?
C27 C18 C17 112.22(12) . . ?
C27 C18 C19 117.35(13) . . ?
C20 C18 C17 119.24(13) . . ?
C20 C18 C27 119.07(13) . . ?
C20 C18 C19 59.69(10) . . ?
C60 C59 C50 120.32(14) . . ?
C60 C59 C64 119.24(14) . . ?
C64 C59 C50 120.44(15) . . ?
C18 C19 H19 111.8(15) . . ?
C20 C19 C18 59.23(10) . . ?
C20 C19 H19 115.5(14) . . ?
C21 C19 C18 124.51(13) . . ?
C21 C19 C20 123.23(14) . . ?
C21 C19 H19 112.7(15) . . ?
C44 C43 C34 120.26(14) . . ?
C48 C43 C34 120.45(14) . . ?
C48 C43 C44 119.28(14) . . ?
C35 C36 C34 62.29(11) . . ?
C35 C36 H36A 117.1(16) . . ?
C35 C36 H36B 120.7(16) . . ?
C34 C36 H36A 118.0(15) . . ?
C34 C36 H36B 118.4(16) . . ?
H36A C36 H36B 112(2) . . ?
C1 C2 C4 117.46(13) . . ?
C1 C2 C11 116.21(13) . . ?
C1 C2 C3 118.69(12) . . ?
C4 C2 C3 58.47(11) . . ?
C11 C2 C4 116.47(13) . . ?
C11 C2 C3 117.16(12) . . ?
C59 C60 H60 119.7 . . ?
C59 C60 C61 120.63(17) . . ?
C61 C60 H60 119.7 . . ?
N2 C67 C68 179.2(2) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
C7 C6 C5 121.57(17) . . ?
C4 C3 C2 59.70(10) . . ?
C4 C3 H3 119.2(15) . . ?
C2 C3 H3 111.5(15) . . ?
C5 C3 C4 123.99(14) . . ?
C5 C3 C2 124.70(13) . . ?
C5 C3 H3 109.6(15) . . ?
C6 C5 C3 118.13(14) . . ?
C6 C5 C10 117.74(15) . . ?
C10 C5 C3 124.07(15) . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.41(17) . . ?
C16 C15 H15 119.8 . . ?
C43 C44 H44 119.9 . . ?
C43 C44 C45 120.21(16) . . ?
C45 C44 H44 119.9 . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C23 C22 C21 121.00(18) . . ?
C18 C20 C19 61.09(10) . . ?
C18 C20 H20A 116.5(15) . . ?
C18 C20 H20B 114.4(15) . . ?
C19 C20 H20A 115.7(15) . . ?
C19 C20 H20B 114.6(14) . . ?
H20A C20 H20B 120(2) . . ?
C43 C48 H48 119.9 . . ?
C47 C48 C43 120.13(15) . . ?
C47 C48 H48 119.9 . . ?
C59 C64 H64 119.8 . . ?
C59 C64 C63 120.36(17) . . ?
C63 C64 H64 119.8 . . ?
C11 C16 C15 120.05(17) . . ?
C11 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C27 C28 H28 119.6 . . ?
C27 C28 C29 120.75(17) . . ?
C29 C28 H28 119.6 . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.80(18) . . ?
C14 C13 H13 120.1 . . ?
C9 C10 C5 120.86(16) . . ?
C9 C10 H10 119.6 . . ?
C5 C10 H10 119.6 . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C30 C31 C32 120.47(18) . . ?
C22 C21 C19 118.06(16) . . ?
C26 C21 C19 123.56(16) . . ?
C26 C21 C22 118.16(16) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C39 C38 C37 120.0(2) . . ?
C57 C56 H56 120.2 . . ?
C57 C56 C55 119.55(17) . . ?
C55 C56 H56 120.2 . . ?
C48 C47 H47 119.9 . . ?
C46 C47 C48 120.25(17) . . ?
C46 C47 H47 119.9 . . ?
C44 C45 H45 119.9 . . ?
C46 C45 C44 120.13(16) . . ?
C46 C45 H45 119.9 . . ?
C47 C46 H46 120.0 . . ?
C45 C46 C47 119.99(16) . . ?
C45 C46 H46 120.0 . . ?
C8 C7 C6 119.78(18) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C53 C54 H54 120.1 . . ?
C53 C54 C55 119.75(16) . . ?
C55 C54 H54 120.1 . . ?
C27 C32 H32 119.7 . . ?
C31 C32 C27 120.68(17) . . ?
C31 C32 H32 119.7 . . ?
C60 C61 H61 120.1 . . ?
C62 C61 C60 119.84(18) . . ?
C62 C61 H61 120.1 . . ?
C31 C30 H30 120.3 . . ?
C29 C30 C31 119.43(18) . . ?
C29 C30 H30 120.3 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.05(18) . . ?
C24 C23 H23 120.0 . . ?
C38 C37 C35 123.62(16) . . ?
C42 C37 C35 118.21(16) . . ?
C42 C37 C38 118.09(16) . . ?
C53 C58 H58 119.3 . . ?
C57 C58 C53 121.46(16) . . ?
C57 C58 H58 119.3 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.24(18) . . ?
C30 C29 H29 119.9 . . ?
C56 C57 C58 119.61(17) . . ?
C56 C57 H57 120.2 . . ?
C58 C57 H57 120.2 . . ?
C56 C55 C54 121.02(16) . . ?
C56 C55 H55 119.5 . . ?
C54 C55 H55 119.5 . . ?
C64 C63 H63 120.0 . . ?
C62 C63 C64 119.98(17) . . ?
C62 C63 H63 120.0 . . ?
C38 C39 H39 119.6 . . ?
C40 C39 C38 120.9(2) . . ?
C40 C39 H39 119.6 . . ?
C37 C42 H42 119.2 . . ?
C41 C42 C37 121.6(2) . . ?
C41 C42 H42 119.2 . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.61(17) . . ?
C25 C24 H24 120.2 . . ?
C21 C26 H26 119.4 . . ?
C21 C26 C25 121.19(19) . . ?
C25 C26 H26 119.4 . . ?
C61 C62 C63 119.95(16) . . ?
C61 C62 H62 120.0 . . ?
C63 C62 H62 120.0 . . ?
C42 C41 H41 120.1 . . ?
C40 C41 C42 119.8(2) . . ?
C40 C41 H41 120.1 . . ?
C39 C40 H40 120.2 . . ?
C41 C40 C39 119.62(18) . . ?
C41 C40 H40 120.2 . . ?
C24 C25 C26 119.97(19) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
N3 C69 C70 179.0(3) . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
N4 C71 C72 179.4(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 Rh2 2.38943(14) . ?
Rh1 O2 2.0282(11) . ?
Rh1 O4 2.0434(11) . ?
Rh1 O8 2.0410(11) . ?
Rh1 O6 2.0476(11) . ?
Rh1 N2 2.2541(13) . ?
Rh2 O1 2.0461(11) . ?
Rh2 O3 2.0428(11) . ?
Rh2 O5 2.0151(11) . ?
Rh2 O7 2.0243(11) . ?
Rh2 N1 2.2275(14) . ?
O1 C1 1.2673(18) . ?
O3 C17 1.2645(17) . ?
O5 C33 1.2629(18) . ?
O2 C1 1.2654(17) . ?
O7 C49 1.2606(17) . ?
O4 C17 1.2653(17) . ?
O8 C49 1.2731(18) . ?
O6 C33 1.2644(17) . ?
N2 C67 1.144(2) . ?
N1 C65 1.142(2) . ?
C1 C2 1.496(2) . ?
C33 C34 1.502(2) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C66 C65 1.452(2) . ?
C17 C18 1.510(2) . ?
C49 C50 1.494(2) . ?
C9 H9 0.9500 . ?
C9 C8 1.384(3) . ?
C9 C10 1.386(2) . ?
C53 C51 1.489(2) . ?
C53 C54 1.392(2) . ?
C53 C58 1.395(2) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C68 C67 1.455(2) . ?
C12 H12 0.9500 . ?
C12 C11 1.390(2) . ?
C12 C13 1.391(2) . ?
C27 C18 1.500(2) . ?
C27 C28 1.389(2) . ?
C27 C32 1.393(2) . ?
C4 C2 1.514(2) . ?
C4 C3 1.494(2) . ?
C4 H4A 0.990(7) . ?
C4 H4B 0.993(7) . ?
C51 C50 1.543(2) . ?
C51 C52 1.488(3) . ?
C51 H51 0.994(7) . ?
C11 C2 1.502(2) . ?
C11 C16 1.385(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.382(3) . ?
C14 C13 1.380(3) . ?
C50 C52 1.517(2) . ?
C50 C59 1.496(2) . ?
C52 H52A 0.994(7) . ?
C52 H52B 0.990(7) . ?
C35 C34 1.552(2) . ?
C35 C36 1.495(2) . ?
C35 C37 1.489(2) . ?
C35 H35 0.992(7) . ?
C8 H8 0.9500 . ?
C8 C7 1.382(3) . ?
C34 C43 1.493(2) . ?
C34 C36 1.506(2) . ?
C18 C19 1.528(2) . ?
C18 C20 1.500(2) . ?
C59 C60 1.389(2) . ?
C59 C64 1.390(2) . ?
C19 C20 1.507(2) . ?
C19 C21 1.489(2) . ?
C19 H19 0.992(7) . ?
C43 C44 1.395(2) . ?
C43 C48 1.395(2) . ?
C36 H36A 0.997(7) . ?
C36 H36B 0.992(7) . ?
C2 C3 1.546(2) . ?
C60 H60 0.9500 . ?
C60 C61 1.390(2) . ?
C6 H6 0.9500 . ?
C6 C5 1.393(2) . ?
C6 C7 1.388(3) . ?
C3 C5 1.488(2) . ?
C3 H3 0.993(7) . ?
C5 C10 1.394(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.392(2) . ?
C44 H44 0.9500 . ?
C44 C45 1.395(2) . ?
C22 H22 0.9500 . ?
C22 C21 1.395(2) . ?
C22 C23 1.389(3) . ?
C20 H20A 0.991(7) . ?
C20 H20B 0.991(7) . ?
C48 H48 0.9500 . ?
C48 C47 1.392(2) . ?
C64 H64 0.9500 . ?
C64 C63 1.391(2) . ?
C16 H16 0.9500 . ?
C28 H28 0.9500 . ?
C28 C29 1.394(3) . ?
C13 H13 0.9500 . ?
C10 H10 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.386(3) . ?
C31 C30 1.385(3) . ?
C21 C26 1.378(3) . ?
C38 H38 0.9500 . ?
C38 C37 1.395(3) . ?
C38 C39 1.390(3) . ?
C56 H56 0.9500 . ?
C56 C57 1.383(3) . ?
C56 C55 1.384(3) . ?
C47 H47 0.9500 . ?
C47 C46 1.388(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.382(3) . ?
C46 H46 0.9500 . ?
C7 H7 0.9500 . ?
C54 H54 0.9500 . ?
C54 C55 1.395(2) . ?
C32 H32 0.9500 . ?
C61 H61 0.9500 . ?
C61 C62 1.387(3) . ?
C30 H30 0.9500 . ?
C30 C29 1.379(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.382(3) . ?
C37 C42 1.393(3) . ?
C58 H58 0.9500 . ?
C58 C57 1.387(3) . ?
C29 H29 0.9500 . ?
C57 H57 0.9500 . ?
C55 H55 0.9500 . ?
C63 H63 0.9500 . ?
C63 C62 1.388(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.388(4) . ?
C42 H42 0.9500 . ?
C42 C41 1.391(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.381(3) . ?
C26 H26 0.9500 . ?
C26 C25 1.396(3) . ?
C62 H62 0.9500 . ?
C41 H41 0.9500 . ?
C41 C40 1.369(4) . ?
C40 H40 0.9500 . ?
C25 H25 0.9500 . ?
N3 C69 1.143(3) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C70 C69 1.456(3) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C72 C71 1.453(4) . ?
N4 C71 1.144(4) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Rh1 O2 C1 O1 -2.7(2) . . . . ?
Rh1 O2 C1 C2 177.59(10) . . . . ?
Rh1 O4 C17 O3 14.1(2) . . . . ?
Rh1 O4 C17 C18 -161.35(10) . . . . ?
Rh1 O8 C49 O7 -2.6(2) . . . . ?
Rh1 O8 C49 C50 176.53(10) . . . . ?
Rh1 O6 C33 O5 -10.9(2) . . . . ?
Rh1 O6 C33 C34 167.55(10) . . . . ?
Rh2 O1 C1 O2 -3.5(2) . . . . ?
Rh2 O1 C1 C2 176.17(10) . . . . ?
Rh2 O3 C17 O4 -19.3(2) . . . . ?
Rh2 O3 C17 C18 156.21(10) . . . . ?
Rh2 O5 C33 O6 6.2(2) . . . . ?
Rh2 O5 C33 C34 -172.21(9) . . . . ?
Rh2 O7 C49 O8 -3.2(2) . . . . ?
Rh2 O7 C49 C50 177.70(10) . . . . ?
O1 C1 C2 C4 -164.50(14) . . . . ?
O1 C1 C2 C11 -19.8(2) . . . . ?
O1 C1 C2 C3 128.30(15) . . . . ?
O3 C17 C18 C27 -59.17(17) . . . . ?
O3 C17 C18 C19 84.87(17) . . . . ?
O3 C17 C18 C20 154.71(14) . . . . ?
O5 C33 C34 C35 -60.64(19) . . . . ?
O5 C33 C34 C43 153.60(14) . . . . ?
O5 C33 C34 C36 7.0(2) . . . . ?
O2 C1 C2 C4 15.2(2) . . . . ?
O2 C1 C2 C11 159.87(14) . . . . ?
O2 C1 C2 C3 -51.98(19) . . . . ?
O7 C49 C50 C51 -43.2(2) . . . . ?
O7 C49 C50 C52 23.2(2) . . . . ?
O7 C49 C50 C59 170.99(14) . . . . ?
O4 C17 C18 C27 116.72(15) . . . . ?
O4 C17 C18 C19 -99.25(17) . . . . ?
O4 C17 C18 C20 -29.4(2) . . . . ?
O8 C49 C50 C51 137.60(15) . . . . ?
O8 C49 C50 C52 -156.03(14) . . . . ?
O8 C49 C50 C59 -8.2(2) . . . . ?
O6 C33 C34 C35 120.80(15) . . . . ?
O6 C33 C34 C43 -24.96(19) . . . . ?
O6 C33 C34 C36 -171.58(13) . . . . ?
C1 C2 C3 C4 106.31(15) . . . . ?
C1 C2 C3 C5 -6.2(2) . . . . ?
C33 C34 C43 C44 -102.05(17) . . . . ?
C33 C34 C43 C48 79.44(18) . . . . ?
C33 C34 C36 C35 -109.27(15) . . . . ?
C17 C18 C19 C20 108.40(15) . . . . ?
C17 C18 C19 C21 -3.0(2) . . . . ?
C17 C18 C20 C19 -109.69(15) . . . . ?
C49 C50 C52 C51 -109.80(15) . . . . ?
C49 C50 C59 C60 92.31(18) . . . . ?
C49 C50 C59 C64 -87.91(19) . . . . ?
C9 C8 C7 C6 -0.1(3) . . . . ?
C53 C51 C50 C49 -12.2(2) . . . . ?
C53 C51 C50 C52 -116.05(18) . . . . ?
C53 C51 C50 C59 133.72(17) . . . . ?
C53 C51 C52 C50 114.25(17) . . . . ?
C53 C54 C55 C56 -0.3(3) . . . . ?
C53 C58 C57 C56 0.1(3) . . . . ?
C12 C11 C2 C1 -80.15(18) . . . . ?
C12 C11 C2 C4 64.9(2) . . . . ?
C12 C11 C2 C3 131.21(16) . . . . ?
C12 C11 C16 C15 -0.6(3) . . . . ?
C27 C18 C19 C20 -109.34(15) . . . . ?
C27 C18 C19 C21 139.28(16) . . . . ?
C27 C18 C20 C19 106.49(15) . . . . ?
C27 C28 C29 C30 -0.1(3) . . . . ?
C4 C2 C3 C5 -112.51(17) . . . . ?
C4 C3 C5 C6 172.52(16) . . . . ?
C4 C3 C5 C10 -4.4(2) . . . . ?
C51 C53 C54 C55 175.40(16) . . . . ?
C51 C53 C58 C57 -175.57(16) . . . . ?
C51 C50 C59 C60 -54.7(2) . . . . ?
C51 C50 C59 C64 125.05(16) . . . . ?
C11 C12 C13 C14 -0.1(3) . . . . ?
C11 C2 C3 C4 -105.84(15) . . . . ?
C11 C2 C3 C5 141.65(15) . . . . ?
C14 C15 C16 C11 0.2(3) . . . . ?
C50 C59 C60 C61 -179.86(16) . . . . ?
C50 C59 C64 C63 -179.83(16) . . . . ?
C52 C51 C50 C49 103.84(15) . . . . ?
C52 C51 C50 C59 -110.24(15) . . . . ?
C52 C50 C59 C60 -121.18(18) . . . . ?
C52 C50 C59 C64 58.6(2) . . . . ?
C35 C34 C43 C44 110.83(16) . . . . ?
C35 C34 C43 C48 -67.68(19) . . . . ?
C35 C37 C42 C41 -176.00(18) . . . . ?
C8 C9 C10 C5 -1.3(3) . . . . ?
C34 C35 C37 C38 58.4(2) . . . . ?
C34 C35 C37 C42 -125.14(19) . . . . ?
C34 C43 C44 C45 -177.48(15) . . . . ?
C34 C43 C48 C47 177.57(15) . . . . ?
C18 C27 C28 C29 -178.96(17) . . . . ?
C18 C27 C32 C31 178.86(17) . . . . ?
C18 C19 C21 C22 -106.77(19) . . . . ?
C18 C19 C21 C26 78.7(2) . . . . ?
C59 C50 C52 C51 103.61(15) . . . . ?
C59 C60 C61 C62 -0.5(3) . . . . ?
C59 C64 C63 C62 -0.1(3) . . . . ?
C19 C21 C26 C25 174.93(19) . . . . ?
C43 C34 C36 C35 104.60(15) . . . . ?
C43 C44 C45 C46 -0.2(3) . . . . ?
C43 C48 C47 C46 0.0(3) . . . . ?
C36 C35 C34 C33 106.28(15) . . . . ?
C36 C35 C34 C43 -107.82(15) . . . . ?
C36 C35 C37 C38 -16.1(3) . . . . ?
C36 C35 C37 C42 160.33(16) . . . . ?
C36 C34 C43 C44 44.7(2) . . . . ?
C36 C34 C43 C48 -133.84(16) . . . . ?
C2 C4 C3 C5 113.66(16) . . . . ?
C2 C11 C16 C15 177.53(16) . . . . ?
C2 C3 C5 C6 -113.34(18) . . . . ?
C2 C3 C5 C10 69.7(2) . . . . ?
C60 C59 C64 C63 0.0(3) . . . . ?
C60 C61 C62 C63 0.4(3) . . . . ?
C6 C5 C10 C9 0.9(3) . . . . ?
C3 C4 C2 C1 -108.42(15) . . . . ?
C3 C4 C2 C11 107.02(15) . . . . ?
C3 C5 C10 C9 177.87(16) . . . . ?
C5 C6 C7 C8 -0.2(3) . . . . ?
C15 C14 C13 C12 -0.4(3) . . . . ?
C44 C43 C48 C47 -1.0(2) . . . . ?
C44 C45 C46 C47 -0.8(3) . . . . ?
C22 C21 C26 C25 0.4(3) . . . . ?
C22 C23 C24 C25 0.2(3) . . . . ?
C20 C18 C19 C21 -111.38(18) . . . . ?
C20 C19 C21 C22 -179.80(16) . . . . ?
C20 C19 C21 C26 5.7(3) . . . . ?
C48 C43 C44 C45 1.0(2) . . . . ?
C48 C47 C46 C45 0.9(3) . . . . ?
C64 C59 C60 C61 0.4(3) . . . . ?
C64 C63 C62 C61 -0.1(3) . . . . ?
C16 C11 C2 C1 101.67(18) . . . . ?
C16 C11 C2 C4 -113.32(18) . . . . ?
C16 C11 C2 C3 -47.0(2) . . . . ?
C28 C27 C18 C17 -108.65(16) . . . . ?
C28 C27 C18 C19 106.27(17) . . . . ?
C28 C27 C18 C20 37.5(2) . . . . ?
C28 C27 C32 C31 -0.7(3) . . . . ?
C13 C12 C11 C2 -177.63(16) . . . . ?
C13 C12 C11 C16 0.6(3) . . . . ?
C13 C14 C15 C16 0.4(3) . . . . ?
C10 C9 C8 C7 0.9(3) . . . . ?
C31 C30 C29 C28 -0.3(3) . . . . ?
C21 C19 C20 C18 113.46(16) . . . . ?
C21 C22 C23 C24 -1.0(3) . . . . ?
C21 C26 C25 C24 -1.2(4) . . . . ?
C38 C37 C42 C41 0.7(3) . . . . ?
C38 C39 C40 C41 1.3(3) . . . . ?
C7 C6 C5 C3 -177.34(18) . . . . ?
C7 C6 C5 C10 -0.2(3) . . . . ?
C54 C53 C51 C50 76.5(2) . . . . ?
C54 C53 C51 C52 -0.3(3) . . . . ?
C54 C53 C58 C57 0.5(2) . . . . ?
C32 C27 C18 C17 71.85(19) . . . . ?
C32 C27 C18 C19 -73.23(19) . . . . ?
C32 C27 C18 C20 -141.97(16) . . . . ?
C32 C27 C28 C29 0.6(3) . . . . ?
C32 C31 C30 C29 0.2(3) . . . . ?
C30 C31 C32 C27 0.3(3) . . . . ?
C23 C22 C21 C19 -174.13(17) . . . . ?
C23 C22 C21 C26 0.7(3) . . . . ?
C23 C24 C25 C26 0.9(3) . . . . ?
C37 C35 C34 C33 -5.4(2) . . . . ?
C37 C35 C34 C43 140.50(17) . . . . ?
C37 C35 C34 C36 -111.67(19) . . . . ?
C37 C35 C36 C34 115.88(17) . . . . ?
C37 C38 C39 C40 -1.9(3) . . . . ?
C37 C42 C41 C40 -1.2(3) . . . . ?
C58 C53 C51 C50 -107.70(19) . . . . ?
C58 C53 C51 C52 175.51(15) . . . . ?
C58 C53 C54 C55 -0.4(2) . . . . ?
C57 C56 C55 C54 0.8(3) . . . . ?
C55 C56 C57 C58 -0.7(3) . . . . ?
C39 C38 C37 C35 177.34(18) . . . . ?
C39 C38 C37 C42 0.9(3) . . . . ?
C42 C41 C40 C39 0.2(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
4.9825 1.9948 0.0081 -0.2597 0.0794 0.2513
-4.9844 -0.9973 0.9942 0.2258 -0.0383 -0.2771
-0.0007 0.0018 -1.0012 0.0386 -0.0082 0.0289
0.0007 -0.0018 1.0012 -0.0386 0.0082 -0.0289
3.9842 1.0054 -5.0003 -0.0178 0.0029 0.3437
-3.9842 -1.0054 5.0003 0.0178 -0.0029 -0.3437
-0.0026 0.9994 0.0011 0.0047 0.0330 0.0031
2.9996 -3.9906 -5.0069 0.0127 -0.1646 0.2792
-2.0053 4.9910 4.0080 -0.0233 0.1921 -0.1982
0.9846 4.9960 0.0066 -0.0305 0.1676 0.0645
-0.0102 4.9895 4.0103 -0.1309 0.1975 -0.1002
0.0102 -4.9895 -4.0103 0.1309 -0.1975 0.1002
-0.0136 4.9986 -0.9958 0.0619 0.1567 0.0444
0.0136 -4.9986 0.9958 -0.0619 -0.1567 -0.0444
-0.0143 5.0004 -1.9970 0.1004 0.1485 0.0733
4.9870 -0.0021 -0.9953 -0.2305 0.0053 0.2740
