#------------------------------------------------------------------------------
#$Date: 2020-12-04 04:21:09 +0200 (Fri, 04 Dec 2020) $
#$Revision: 259520 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/53/4135363.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_4135363
loop_
_publ_author_name
'Das, Anuvab'
'Wang, Chen-Hao'
'Van Trieste, 3rd, Gerard P'
'Sun, Cheng-Jun'
'Chen, Yu-Sheng'
'Reibenspies, Joseph H.'
'Powers, David C.'
_publ_section_title
;
 In Crystallo Snapshots of Rh₂-Catalyzed C-H Amination.
;
_journal_issue                   47
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              19862
_journal_page_last               19867
_journal_paper_doi               10.1021/jacs.0c09842
_journal_volume                  142
_journal_year                    2020
_chemical_formula_moiety         'C56 H58 N4.28 O8 Rh2, 2(C H Cl3)'
_chemical_formula_sum            'C58 H60 Cl6 N4.28 O8 Rh2'
_chemical_formula_weight         1363.47
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-07-30
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 100.334(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.961(2)
_cell_length_b                   12.909(2)
_cell_length_c                   18.381(3)
_cell_measurement_reflns_used    9500
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      13.36
_cell_measurement_theta_min      2.22
_cell_volume                     3025.5(8)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'APEX3 (Bruker-AXS, 2015)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker PHOTON 2 area detector'
_diffrn_detector_area_resol_mean 10.5
_diffrn_detector_type            'Charge-integrating Pixel Array Detector'
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41328
_diffrn_reflns_av_R_equivalents  0.0887
_diffrn_reflns_av_unetI/netI     0.0441
_diffrn_reflns_Laue_measured_fraction_full 0.945
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            47513
_diffrn_reflns_point_group_measured_fraction_full 0.945
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        13.490
_diffrn_reflns_theta_max         13.490
_diffrn_reflns_theta_min         1.127
_diffrn_source                   synchrotron
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.457
_exptl_absorpt_correction_T_max  0.7437
_exptl_absorpt_correction_T_min  0.6476
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0839 before and 0.0678 after correction.
The Ratio of minimum to maximum transmission is 0.8708.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1388
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.303
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     519
_refine_ls_number_reflns         4316
_refine_ls_number_restraints     338
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0447
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0554P)²+6.0875P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1149
_refine_ls_wR_factor_ref         0.1242
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3424
_reflns_number_total             4316
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c09842_si_002.cif
_cod_data_source_block           5b
_cod_depositor_comments
'Adding full bibliography for 4135359--4135363.cif.'
_cod_original_cell_volume        3025.5(9)
_cod_database_code               4135363
_shelx_shelxl_version_number     2014/7
_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.
;
_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
 C1_3-Cl1_3 \\sim C1_3-Cl2_3 \\sim C1_3-Cl3_3
 C1_4-Cl1_4 \\sim C1_4-Cl2_4 \\sim C1_4-Cl3_4
 with sigma of 0.02
 Cl1_3-Cl2_3 \\sim Cl2_3-Cl3_3 \\sim Cl3_3-Cl1_3
 Cl1_4-Cl2_4 \\sim Cl2_4-Cl3_4 \\sim Cl3_4-Cl1_4
 with sigma of 0.04
3. Rigid bond restraints
 C1_2, C2_2, C3_2, C4_2, C5_2, C6_2, C7_2, C8_2, C9_2, C10_2, C11_2, C12_2
 C1_1, C2_1, C3_1, C4_1, C5_1, C6_1, C7_1, C8_1, C9_1, C10_1, C11_1, C12_1
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C1_3, Cl1_3, Cl2_3, Cl3_3
 C1_4, Cl1_4, Cl2_4, Cl3_4
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 N1A, N2, N3
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
C1_2 \\sim C2_2 \\sim C3_2 \\sim C4_2 \\sim C5_2 \\sim C6_2 \\sim C7_2 \\sim
C8_2 \\sim C9_2 \\sim C10_2 \\sim C11_2 \\sim C12_2 \\sim C1_1 \\sim C2_1 \\sim
C3_1 \\sim C4_1 \\sim C5_1 \\sim C6_1 \\sim C7_1 \\sim C8_1 \\sim C9_1 \\sim
C10_1 \\sim C11_1 \\sim C12_1: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01
C1_3 \\sim Cl1_3 \\sim Cl2_3 \\sim Cl3_3 \\sim C1_4 \\sim Cl1_4 \\sim Cl2_4
\\sim Cl3_4: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
N1A \\sim N2 \\sim N3: within 2A with sigma of 0.005 and sigma for terminal
atoms of 0.01
5. Same fragment restrains
{C1_1, C2_1, C3_1, C4_1, C5_1, C6_1, C7_1, C8_1, C9_1, C10_1, C11_1, C12_1}
as
{C1_2, C2_2, C3_2, C4_2, C5_2, C6_2, C7_2, C8_2, C9_2, C10_2, C11_2, C12_2}
sigma for 1-2: 0.001 1-3: 0.04
6. Others
 Sof(N1B)=Sof(C1)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=Sof(C5)=
 Sof(H5)=Sof(C6)=Sof(C7)=Sof(C8)=Sof(H8)=Sof(C9)=Sof(H9)=Sof(C10)=Sof(H10)=
 Sof(C11)=Sof(H11)=Sof(C12)=Sof(H12)=Sof(C1)=Sof(H1)=Sof(Cl1)=Sof(Cl2)=Sof(Cl3)=
 1-FVAR(1)
 Sof(N1A)=Sof(N2)=Sof(N3)=Sof(C1)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3)=Sof(C4)=
 Sof(H4)=Sof(C5)=Sof(H5)=Sof(C6)=Sof(C7)=Sof(C8)=Sof(H8)=Sof(C9)=Sof(H9)=
 Sof(C10)=Sof(H10)=Sof(C11)=Sof(H11)=Sof(C12)=Sof(H12)=Sof(C1)=Sof(H1)=Sof(Cl1)=
 Sof(Cl2)=Sof(Cl3)=FVAR(1)
7.a Ternary CH refined with riding coordinates:
 C1(H1), C1(H1)
7.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C12(H12A,H12B)
7.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C9(H9), C10(H10), C11(H11), C2(H2), C3(H3), C4(H4), C5(H5), C8(H8),
 C9(H9), C10(H10), C11(H11), C12(H12), C2(H2), C3(H3), C4(H4), C5(H5), C8(H8),
 C9(H9), C10(H10), C11(H11), C12(H12)
7.d Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1A N 0.632(3) 0.379(3) 0.656(2) 0.060(3) Uani 0.569(4) 1 d . U P A 1
N2 N 0.6028(8) 0.3887(8) 0.7194(6) 0.062(2) Uani 0.569(4) 1 d . U P A 1
N3 N 0.5686(9) 0.4057(9) 0.7718(7) 0.071(3) Uani 0.569(4) 1 d . U P A 1
N1B N 0.616(3) 0.372(3) 0.647(2) 0.043(6) Uani 0.431(4) 1 d . . P A 2
Rh1 Rh 0.54193(3) 0.46001(3) 0.55677(2) 0.04139(16) Uani 1 1 d . . . . .
O1 O 0.5290(3) 0.5980(3) 0.60939(19) 0.0455(9) Uani 1 1 d . . . . .
O2 O 0.4526(3) 0.6721(3) 0.5020(2) 0.0446(9) Uani 1 1 d . . . . .
O3 O 0.6797(3) 0.5052(3) 0.5276(2) 0.0472(9) Uani 1 1 d . . . . .
O4 O 0.6007(3) 0.5803(3) 0.4215(2) 0.0478(9) Uani 1 1 d . . . . .
C1 C 0.4850(4) 0.6743(4) 0.5707(3) 0.0450(13) Uani 1 1 d . . . . .
C2 C 0.4768(5) 0.7751(5) 0.6122(3) 0.0524(15) Uani 1 1 d . . . . .
C3 C 0.4092(5) 0.7556(6) 0.6704(4) 0.0638(17) Uani 1 1 d . . . . .
H3A H 0.3381 0.7370 0.6461 0.096 Uiso 1 1 calc GR . . . .
H3B H 0.4067 0.8185 0.6999 0.096 Uiso 1 1 calc GR . . . .
H3C H 0.4394 0.6988 0.7028 0.096 Uiso 1 1 calc GR . . . .
C4 C 0.4265(5) 0.8590(5) 0.5581(4) 0.0611(17) Uani 1 1 d . . . . .
H4A H 0.4714 0.8724 0.5215 0.092 Uiso 1 1 calc GR . . . .
H4B H 0.4185 0.9229 0.5854 0.092 Uiso 1 1 calc GR . . . .
H4C H 0.3575 0.8354 0.5327 0.092 Uiso 1 1 calc GR . . . .
C5 C 0.5875(5) 0.8093(5) 0.6502(3) 0.0558(15) Uani 1 1 d . . . . .
H5A H 0.5814 0.8763 0.6753 0.067 Uiso 1 1 calc R . . . .
H5B H 0.6147 0.7579 0.6888 0.067 Uiso 1 1 calc R . . . .
C6 C 0.6654(5) 0.8214(5) 0.6009(3) 0.0542(15) Uani 1 1 d . . . . .
C7 C 0.7263(4) 0.7386(5) 0.5845(3) 0.0554(15) Uani 1 1 d . . . . .
H7 H 0.7215 0.6754 0.6101 0.066 Uiso 1 1 calc R . . . .
C8 C 0.7928(5) 0.7414(5) 0.5341(4) 0.0574(16) Uani 1 1 d . . . . .
C9 C 0.8070(5) 0.8369(6) 0.5021(4) 0.0676(18) Uani 1 1 d . . . . .
H9 H 0.8549 0.8434 0.4689 0.081 Uiso 1 1 calc R . . . .
C10 C 0.7509(5) 0.9232(6) 0.5190(4) 0.0669(18) Uani 1 1 d . . . . .
H10 H 0.7606 0.9880 0.4966 0.080 Uiso 1 1 calc R . . . .
C11 C 0.6821(5) 0.9161(5) 0.5672(4) 0.0625(17) Uani 1 1 d . . . . .
H11 H 0.6451 0.9760 0.5780 0.075 Uiso 1 1 calc R . . . .
C12 C 0.8494(5) 0.6455(5) 0.5163(4) 0.0620(17) Uani 1 1 d . . . . .
H12A H 0.8631 0.6011 0.5608 0.074 Uiso 1 1 calc R . . . .
H12B H 0.9182 0.6662 0.5045 0.074 Uiso 1 1 calc R . . . .
C13 C 0.7898(5) 0.5807(5) 0.4508(4) 0.0564(15) Uani 1 1 d . . . . .
C14 C 0.7790(6) 0.6384(6) 0.3770(4) 0.071(2) Uani 1 1 d . . . . .
H14A H 0.7427 0.7043 0.3805 0.107 Uiso 1 1 calc GR . . . .
H14B H 0.7385 0.5960 0.3377 0.107 Uiso 1 1 calc GR . . . .
H14C H 0.8488 0.6518 0.3656 0.107 Uiso 1 1 calc GR . . . .
C15 C 0.8493(5) 0.4775(5) 0.4452(4) 0.0664(18) Uani 1 1 d . . . . .
H15A H 0.9210 0.4925 0.4383 0.100 Uiso 1 1 calc GR . . . .
H15B H 0.8130 0.4373 0.4031 0.100 Uiso 1 1 calc GR . . . .
H15C H 0.8514 0.4375 0.4908 0.100 Uiso 1 1 calc GR . . . .
C16 C 0.6807(5) 0.5531(4) 0.4665(3) 0.0463(14) Uani 1 1 d . . . . .
C1_2 C 0.7122(10) 0.3011(10) 0.6582(10) 0.050(2) Uani 0.569(4) 1 d D U P A 1
C2_2 C 0.8004(10) 0.3331(10) 0.6299(10) 0.051(3) Uani 0.569(4) 1 d D U P A 1
H2_2 H 0.8039 0.4013 0.6112 0.062 Uiso 0.569(4) 1 calc R . P A 1
C3_2 C 0.8822(10) 0.2646(9) 0.6293(7) 0.054(3) Uani 0.569(4) 1 d D U P A 1
H3_2 H 0.9441 0.2881 0.6135 0.065 Uiso 0.569(4) 1 calc R . P A 1
C4_2 C 0.8758(9) 0.1619(10) 0.6513(7) 0.055(3) Uani 0.569(4) 1 d D U P A 1
H4_2 H 0.9324 0.1154 0.6507 0.065 Uiso 0.569(4) 1 calc R . P A 1
C5_2 C 0.7853(9) 0.1290(10) 0.6742(10) 0.052(3) Uani 0.569(4) 1 d D U P A 1
H5_2 H 0.7808 0.0591 0.6894 0.063 Uiso 0.569(4) 1 calc R . P A 1
C6_2 C 0.7003(9) 0.1950(10) 0.6756(13) 0.050(2) Uani 0.569(4) 1 d D U P A 1
C7_2 C 0.6033(8) 0.1520(14) 0.6975(8) 0.047(2) Uani 0.569(4) 1 d D U P A 1
C8_2 C 0.5045(9) 0.1694(15) 0.6552(7) 0.047(3) Uani 0.569(4) 1 d D U P A 1
H8_2 H 0.4968 0.2156 0.6144 0.056 Uiso 0.569(4) 1 calc R . P A 1
C9_2 C 0.4167(10) 0.1190(13) 0.6727(7) 0.047(3) Uani 0.569(4) 1 d D U P A 1
H9_2 H 0.3500 0.1293 0.6424 0.057 Uiso 0.569(4) 1 calc R . P A 1
C10_2 C 0.4255(10) 0.0551(14) 0.7328(7) 0.048(3) Uani 0.569(4) 1 d D U P A 1
H10_2 H 0.3651 0.0221 0.7446 0.057 Uiso 0.569(4) 1 calc R . P A 1
C11_2 C 0.5241(9) 0.0386(15) 0.7768(9) 0.050(3) Uani 0.569(4) 1 d D U P A 1
H11_2 H 0.5306 -0.0038 0.8197 0.060 Uiso 0.569(4) 1 calc R . P A 1
C12_2 C 0.6109(10) 0.0836(13) 0.7578(8) 0.049(3) Uani 0.569(4) 1 d D U P A 1
H12_2 H 0.6780 0.0683 0.7859 0.059 Uiso 0.569(4) 1 calc R . P A 1
C1_1 C 0.6990(12) 0.3062(13) 0.6490(14) 0.049(3) Uani 0.431(4) 1 d D U P A 2
C2_1 C 0.7948(12) 0.3489(12) 0.6390(13) 0.049(3) Uani 0.431(4) 1 d D U P A 2
H2_1 H 0.8000 0.4203 0.6275 0.059 Uiso 0.431(4) 1 calc R . P A 2
C3_1 C 0.8817(12) 0.2852(11) 0.6461(9) 0.051(3) Uani 0.431(4) 1 d D U P A 2
H3_1 H 0.9457 0.3117 0.6354 0.061 Uiso 0.431(4) 1 calc R . P A 2
C4_1 C 0.8766(11) 0.1825(11) 0.6686(9) 0.051(3) Uani 0.431(4) 1 d D U P A 2
H4_1 H 0.9368 0.1393 0.6733 0.061 Uiso 0.431(4) 1 calc R . P A 2
C5_1 C 0.7837(11) 0.1436(13) 0.6843(12) 0.050(3) Uani 0.431(4) 1 d D U P A 2
H5_1 H 0.7814 0.0739 0.7005 0.060 Uiso 0.431(4) 1 calc R . P A 2
C6_1 C 0.6931(11) 0.2041(12) 0.6769(16) 0.050(3) Uani 0.431(4) 1 d D U P A 2
C7_1 C 0.5942(10) 0.155(2) 0.6913(11) 0.051(3) Uani 0.431(4) 1 d D U P A 2
C8_1 C 0.4999(11) 0.167(2) 0.6422(11) 0.052(3) Uani 0.431(4) 1 d D U P A 2
H8_1 H 0.4973 0.2078 0.5990 0.062 Uiso 0.431(4) 1 calc R . P A 2
C9_1 C 0.4089(12) 0.1180(18) 0.6558(10) 0.053(3) Uani 0.431(4) 1 d D U P A 2
H9_1 H 0.3448 0.1258 0.6219 0.064 Uiso 0.431(4) 1 calc R . P A 2
C10_1 C 0.4126(13) 0.059(2) 0.7180(10) 0.053(4) Uani 0.431(4) 1 d D U P A 2
H10_1 H 0.3506 0.0265 0.7274 0.064 Uiso 0.431(4) 1 calc R . P A 2
C11_1 C 0.5069(12) 0.047(2) 0.7679(12) 0.053(3) Uani 0.431(4) 1 d D U P A 2
H11_1 H 0.5094 0.0039 0.8103 0.064 Uiso 0.431(4) 1 calc R . P A 2
C12_1 C 0.5954(12) 0.0959(18) 0.7556(11) 0.053(3) Uani 0.431(4) 1 d D U P A 2
H12_1 H 0.6585 0.0900 0.7907 0.063 Uiso 0.431(4) 1 calc R . P A 2
C1_3 C 0.4288(9) 0.3678(8) 0.8886(5) 0.068(3) Uani 0.569(4) 1 d D U P A 1
H1_3 H 0.5057 0.3824 0.8950 0.081 Uiso 0.569(4) 1 calc R . P A 1
Cl1_3 Cl 0.4007(4) 0.2620(4) 0.8280(3) 0.0935(15) Uani 0.569(4) 1 d D U P A 1
Cl2_3 Cl 0.3996(3) 0.3378(3) 0.97558(17) 0.0793(11) Uani 0.569(4) 1 d D U P A 1
Cl3_3 Cl 0.3607(3) 0.4793(3) 0.85057(19) 0.0815(11) Uani 0.569(4) 1 d D U P A 1
C1_4 C 0.4421(8) 0.3896(9) 0.7653(7) 0.059(3) Uani 0.431(4) 1 d D U P A 2
H1_4 H 0.4488 0.3742 0.7130 0.070 Uiso 0.431(4) 1 calc R . P A 2
Cl1_4 Cl 0.3848(3) 0.5133(4) 0.7689(3) 0.0872(17) Uani 0.431(4) 1 d D U P A 2
Cl2_4 Cl 0.3554(5) 0.2993(5) 0.7940(3) 0.0782(15) Uani 0.431(4) 1 d D U P A 2
Cl3_4 Cl 0.5656(3) 0.3840(4) 0.8207(3) 0.0734(13) Uani 0.431(4) 1 d D U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0001 0.0005 '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'
Cl Cl 0.0998 0.0984 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0005 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0017 0.0018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -0.3400 2.3829 '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
N2 N1A Rh1 120(2) . . ?
N2 N1A C1_2 111(3) . . ?
C1_2 N1A Rh1 128(2) . . ?
N3 N2 N1A 172(2) . . ?
C1_1 N1B Rh1 127(2) . . ?
N1A Rh1 Rh1 174.1(10) . 3_666 ?
N1B Rh1 Rh1 172.1(10) . 3_666 ?
O1 Rh1 N1A 95.7(9) . . ?
O1 Rh1 N1B 99.4(10) . . ?
O1 Rh1 Rh1 88.50(10) . 3_666 ?
O2 Rh1 N1A 88.6(9) 3_666 . ?
O2 Rh1 N1B 84.8(10) 3_666 . ?
O2 Rh1 Rh1 87.25(11) 3_666 3_666 ?
O2 Rh1 O1 175.67(15) 3_666 . ?
O2 Rh1 O3 89.12(15) 3_666 . ?
O2 Rh1 O4 90.53(15) 3_666 3_666 ?
O3 Rh1 N1A 89.7(9) . . ?
O3 Rh1 N1B 93.6(9) . . ?
O3 Rh1 Rh1 85.98(11) . 3_666 ?
O3 Rh1 O1 91.42(15) . . ?
O4 Rh1 N1A 94.6(9) 3_666 . ?
O4 Rh1 N1B 90.6(9) 3_666 . ?
O4 Rh1 Rh1 89.71(11) 3_666 3_666 ?
O4 Rh1 O1 88.61(15) 3_666 . ?
O4 Rh1 O3 175.68(15) 3_666 . ?
C1 O1 Rh1 118.1(3) . . ?
C1 O2 Rh1 121.2(3) . 3_666 ?
C16 O3 Rh1 120.9(4) . . ?
C16 O4 Rh1 118.2(3) . 3_666 ?
O1 C1 C2 116.2(5) . . ?
O2 C1 O1 124.9(5) . . ?
O2 C1 C2 118.8(5) . . ?
C1 C2 C4 109.8(5) . . ?
C1 C2 C5 109.2(5) . . ?
C3 C2 C1 108.2(5) . . ?
C3 C2 C4 110.0(5) . . ?
C3 C2 C5 109.6(5) . . ?
C4 C2 C5 110.1(5) . . ?
C6 C5 C2 115.7(5) . . ?
C7 C6 C5 121.8(6) . . ?
C7 C6 C11 115.7(6) . . ?
C11 C6 C5 122.5(6) . . ?
C8 C7 C6 125.0(6) . . ?
C7 C8 C9 117.0(6) . . ?
C7 C8 C12 121.0(6) . . ?
C9 C8 C12 122.0(6) . . ?
C8 C9 C10 120.0(6) . . ?
C11 C10 C9 121.1(6) . . ?
C10 C11 C6 121.0(6) . . ?
C8 C12 C13 114.6(5) . . ?
C14 C13 C12 112.2(6) . . ?
C14 C13 C15 109.1(5) . . ?
C14 C13 C16 109.8(5) . . ?
C15 C13 C12 109.2(5) . . ?
C16 C13 C12 109.1(5) . . ?
C16 C13 C15 107.4(5) . . ?
O3 C16 C13 115.5(5) . . ?
O4 C16 O3 125.1(5) . . ?
O4 C16 C13 119.4(5) . . ?
C2_2 C1_2 N1A 114.6(16) . . ?
C2_2 C1_2 C6_2 119.8(10) . . ?
C6_2 C1_2 N1A 124.8(16) . . ?
C3_2 C2_2 C1_2 119.5(10) . . ?
C2_2 C3_2 C4_2 121.3(10) . . ?
C5_2 C4_2 C3_2 118.6(10) . . ?
C4_2 C5_2 C6_2 122.3(10) . . ?
C1_2 C6_2 C7_2 123.3(10) . . ?
C5_2 C6_2 C1_2 117.7(9) . . ?
C5_2 C6_2 C7_2 119.0(10) . . ?
C8_2 C7_2 C6_2 121.7(10) . . ?
C8_2 C7_2 C12_2 117.9(9) . . ?
C12_2 C7_2 C6_2 120.1(10) . . ?
C7_2 C8_2 C9_2 120.2(10) . . ?
C10_2 C9_2 C8_2 120.9(10) . . ?
C9_2 C10_2 C11_2 119.6(9) . . ?
C12_2 C11_2 C10_2 119.6(10) . . ?
C11_2 C12_2 C7_2 121.6(9) . . ?
N1B C1_1 C2_1 117.7(16) . . ?
N1B C1_1 C6_1 119.6(17) . . ?
C2_1 C1_1 C6_1 121.2(12) . . ?
C3_1 C2_1 C1_1 118.7(13) . . ?
C2_1 C3_1 C4_1 120.9(12) . . ?
C5_1 C4_1 C3_1 119.8(12) . . ?
C4_1 C5_1 C6_1 121.7(12) . . ?
C1_1 C6_1 C7_1 123.9(12) . . ?
C5_1 C6_1 C1_1 117.1(11) . . ?
C5_1 C6_1 C7_1 118.8(12) . . ?
C8_1 C7_1 C6_1 121.5(12) . . ?
C8_1 C7_1 C12_1 118.6(11) . . ?
C12_1 C7_1 C6_1 119.9(12) . . ?
C7_1 C8_1 C9_1 120.5(12) . . ?
C10_1 C9_1 C8_1 119.7(12) . . ?
C9_1 C10_1 C11_1 120.5(12) . . ?
C12_1 C11_1 C10_1 119.8(13) . . ?
C11_1 C12_1 C7_1 120.7(12) . . ?
Cl1_3 C1_3 Cl3_3 110.5(6) . . ?
Cl2_3 C1_3 Cl1_3 110.7(6) . . ?
Cl2_3 C1_3 Cl3_3 111.5(5) . . ?
Cl2_4 C1_4 Cl1_4 106.9(6) . . ?
Cl3_4 C1_4 Cl1_4 111.4(7) . . ?
Cl3_4 C1_4 Cl2_4 111.4(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
N1A N2 1.30(4) . ?
N1A Rh1 2.23(4) . ?
N1A C1_2 1.44(4) . ?
N2 N3 1.151(14) . ?
N1B Rh1 2.10(4) . ?
N1B C1_1 1.36(4) . ?
Rh1 Rh1 2.4061(8) 3_666 ?
Rh1 O1 2.049(4) . ?
Rh1 O2 2.027(4) 3_666 ?
Rh1 O3 2.040(4) . ?
Rh1 O4 2.029(4) 3_666 ?
O1 C1 1.287(7) . ?
O2 Rh1 2.027(4) 3_666 ?
O2 C1 1.256(6) . ?
O3 C16 1.284(7) . ?
O4 Rh1 2.029(4) 3_666 ?
O4 C16 1.255(7) . ?
C1 C2 1.521(8) . ?
C2 C3 1.520(8) . ?
C2 C4 1.535(9) . ?
C2 C5 1.544(9) . ?
C5 C6 1.480(9) . ?
C6 C7 1.394(8) . ?
C6 C11 1.405(9) . ?
C7 C8 1.375(8) . ?
C8 C9 1.392(9) . ?
C8 C12 1.505(9) . ?
C9 C10 1.395(10) . ?
C10 C11 1.368(9) . ?
C12 C13 1.553(10) . ?
C13 C14 1.532(9) . ?
C13 C15 1.552(9) . ?
C13 C16 1.534(8) . ?
C1_2 C2_2 1.400(9) . ?
C1_2 C6_2 1.422(9) . ?
C2_2 C3_2 1.382(10) . ?
C3_2 C4_2 1.394(10) . ?
C4_2 C5_2 1.381(9) . ?
C5_2 C6_2 1.397(9) . ?
C6_2 C7_2 1.494(8) . ?
C7_2 C8_2 1.391(9) . ?
C7_2 C12_2 1.406(9) . ?
C8_2 C9_2 1.398(9) . ?
C9_2 C10_2 1.367(9) . ?
C10_2 C11_2 1.401(9) . ?
C11_2 C12_2 1.366(9) . ?
C1_1 C2_1 1.400(9) . ?
C1_1 C6_1 1.422(9) . ?
C2_1 C3_1 1.382(10) . ?
C3_1 C4_1 1.394(10) . ?
C4_1 C5_1 1.381(9) . ?
C5_1 C6_1 1.397(9) . ?
C6_1 C7_1 1.494(8) . ?
C7_1 C8_1 1.391(9) . ?
C7_1 C12_1 1.406(9) . ?
C8_1 C9_1 1.398(9) . ?
C9_1 C10_1 1.367(9) . ?
C10_1 C11_1 1.401(9) . ?
C11_1 C12_1 1.366(9) . ?
C1_3 Cl1_3 1.759(10) . ?
C1_3 Cl2_3 1.751(9) . ?
C1_3 Cl3_3 1.767(9) . ?
C1_4 Cl1_4 1.767(11) . ?
C1_4 Cl2_4 1.765(11) . ?
C1_4 Cl3_4 1.738(10) . ?
