#------------------------------------------------------------------------------
#$Date: 2022-07-23 01:56:40 +0300 (Sat, 23 Jul 2022) $
#$Revision: 276806 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/73/1567323.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_1567323
loop_
_publ_author_name
'Suhr, Simon'
'Walter, Robert Richerd Marten'
'Beerhues, Julia'
'Albold, Uta'
'Sarkar, Biprajit'
_publ_section_title
;
 Rhodium Diamidobenzene Complexes: A Tale of Different Substituents on the
 Diamidobenzene Ligand
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC03227A
_journal_year                    2022
_chemical_formula_moiety         'C30 H32 N3 Rh, 2(B F4), C2 H3 N'
_chemical_formula_sum            'C32 H35 B2 F8 N4 Rh'
_chemical_formula_weight         752.17
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-06-02
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-06-07 deposited with the CCDC.	2022-07-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.687(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.2373(6)
_cell_length_b                   12.7617(6)
_cell_length_c                   19.6601(9)
_cell_measurement_reflns_used    10757
_cell_measurement_temperature    140.0
_cell_measurement_theta_max      33.183
_cell_measurement_theta_min      1.540
_cell_volume                     3317.5(3)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      140.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Kappa APEXII Duo'
_diffrn_measurement_method       'omega + phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            89550
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.183
_diffrn_reflns_theta_min         1.540
_exptl_absorpt_coefficient_mu    0.589
_exptl_absorpt_correction_T_max  0.9300
_exptl_absorpt_correction_T_min  0.8367
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_description       prism
_exptl_crystal_F_000             1528
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: aceotrnile, diethyl ether'
_exptl_crystal_size_max          0.432
_exptl_crystal_size_mid          0.236
_exptl_crystal_size_min          0.198
_refine_diff_density_max         0.642
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         12669
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0258
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0317P)²+1.7530P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0638
_refine_ls_wR_factor_ref         0.0709
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10757
_reflns_number_total             12669
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc03227a2.cif
_cod_data_source_block           sar243
_cod_database_code               1567323
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.892
_shelx_estimated_absorpt_t_min   0.785
_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
 F7A-F6A \\sim F7B-F8B
 with sigma of 0.04
 F2A-F1A \\sim F2B-F1B
 with sigma of 0.04
 F7A-B2 \\sim F7B-B2A
 with sigma of 0.04
 F7A-F5A \\sim F7B-F6B
 with sigma of 0.04
 F7A-F8A \\sim F7B-F5B
 with sigma of 0.04
 F6A-B2 \\sim F8B-B2A
 with sigma of 0.04
 F6A-F5A \\sim F8B-F6B
 with sigma of 0.04
 F6A-F8A \\sim F8B-F5B
 with sigma of 0.04
 F1A-B1 \\sim F1B-B1
 with sigma of 0.02
 B2-F5A \\sim B2A-F6B
 with sigma of 0.04
 B2-F8A \\sim B2A-F5B
 with sigma of 0.04
 F3A-B1 \\sim F3B-B1
 with sigma of 0.04
 F4A-B1 \\sim F4B-B1
 with sigma of 0.04
 F5A-F8A \\sim F6B-F5B
 with sigma of 0.04
 F2A-B1 \\sim F2B-B1
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(F8A) \\sim Ueq, Uanis(F8B) \\sim Ueq, Uanis(F7A) \\sim Ueq, Uanis(F7B)
\\sim Ueq, Uanis(F5B) \\sim Ueq, Uanis(F5A) \\sim Ueq, Uanis(F6B) \\sim Ueq,
Uanis(F6A) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.03
4. Others
 Sof(F6B)=Sof(F7B)=Sof(B2A)=Sof(F8B)=Sof(F5B)=1-FVAR(1)
 Sof(F7A)=Sof(F6A)=Sof(B2)=Sof(F5A)=Sof(F8A)=FVAR(1)
 Sof(F1B)=Sof(F3B)=Sof(F2B)=Sof(F4B)=1-FVAR(2)
 Sof(F3A)=Sof(F4A)=Sof(F2A)=Sof(F1A)=FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H00D), C8(H00J), C6(H00L), C12(H00N), C4(H00P), C5(H00Q), C18(H00R),
 C9(H00S), C14(H00U), C11(H00W), C10(H00Z), C17(H012), C15(H013), C16(H017)
5.b Idealised Me refined as rotating group:
 C26(H00A,H00B,H00C), C25(H00E,H00F,H00G), C29(H00H,H00I,H00K), C27(H01A,H01B,
 H01C), C28(H01D,H01E,H01F), C33(H01J,H01K,H01L), C31(H01G,H01H,H01I)
;
_olex2_submission_original_sample_id sar243
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh01 Rh 0.76714(2) 0.29239(2) 0.60215(2) 0.01668(3) Uani 1 1 d . . . . .
F002 F 0.8719(10) 0.7604(8) 0.7598(11) 0.045(2) Uani 0.514(14) 1 d D . P A 1
N003 N 0.63876(8) 0.22050(8) 0.55749(5) 0.01897(18) Uani 1 1 d . . . . .
N004 N 0.82192(8) 0.21187(8) 0.51841(6) 0.02126(19) Uani 1 1 d . . . . .
F005 F 0.9353(7) 0.6062(8) 0.7159(5) 0.0497(14) Uani 0.514(14) 1 d D . P A 1
N006 N 0.79596(9) 0.15863(9) 0.65938(6) 0.0257(2) Uani 1 1 d . . . . .
N007 N 0.67761(12) -0.04821(12) 0.58454(8) 0.0417(3) Uani 1 1 d . . . . .
C008 C 0.65186(9) 0.16163(9) 0.50463(6) 0.0200(2) Uani 1 1 d . . . . .
C009 C 0.75709(9) 0.15442(9) 0.48341(6) 0.0206(2) Uani 1 1 d . . . . .
C00A C 0.80575(10) 0.45030(9) 0.57489(6) 0.0224(2) Uani 1 1 d . . . . .
C00B C 0.54045(9) 0.23121(10) 0.58375(7) 0.0220(2) Uani 1 1 d . . . . .
C00C C 0.87884(9) 0.41285(9) 0.62614(6) 0.0211(2) Uani 1 1 d . . . . .
C00D C 0.57476(10) 0.10165(10) 0.46791(7) 0.0253(2) Uani 1 1 d . . . . .
H00D H 0.506177 0.105922 0.479868 0.030 Uiso 1 1 calc R U . . .
C00E C 0.82590(9) 0.39075(9) 0.68602(6) 0.0210(2) Uani 1 1 d . . . . .
F00F F 0.8860(4) 0.6070(4) 0.8218(2) 0.0659(12) Uani 0.514(14) 1 d D . P A 1
C00G C 0.72048(9) 0.41207(9) 0.67226(7) 0.0219(2) Uani 1 1 d . . . . .
C00H C 0.92541(10) 0.21270(10) 0.49971(8) 0.0260(2) Uani 1 1 d . . . . .
C00I C 0.70920(10) 0.45202(9) 0.60409(7) 0.0233(2) Uani 1 1 d . . . . .
C00J C 0.52518(11) 0.19527(10) 0.64914(7) 0.0260(2) Uani 1 1 d . . . . .
H00J H 0.579368 0.165573 0.676049 0.031 Uiso 1 1 calc R U . . .
C00K C 0.81702(12) 0.08964(11) 0.69333(8) 0.0318(3) Uani 1 1 d . . . . .
C00L C 0.77989(11) 0.08321(10) 0.42933(7) 0.0260(2) Uani 1 1 d . . . . .
H00L H 0.847553 0.074904 0.416152 0.031 Uiso 1 1 calc R U . . .
C00M C 0.99033(10) 0.40965(12) 0.61869(8) 0.0283(3) Uani 1 1 d . . . . .
H00A H 1.020982 0.360307 0.651816 0.042 Uiso 1 1 calc R U . . .
H00B H 1.018764 0.479676 0.626847 0.042 Uiso 1 1 calc R U . . .
H00C H 1.004553 0.386847 0.572512 0.042 Uiso 1 1 calc R U . . .
C00N C 0.46297(11) 0.27814(12) 0.54457(8) 0.0308(3) Uani 1 1 d . . . . .
H00N H 0.474412 0.303256 0.500102 0.037 Uiso 1 1 calc R U . . .
C00O C 0.87194(11) 0.35181(11) 0.75192(7) 0.0278(3) Uani 1 1 d . . . . .
H00E H 0.823090 0.307517 0.774434 0.042 Uiso 1 1 calc R U . . .
H00F H 0.890364 0.411505 0.781300 0.042 Uiso 1 1 calc R U . . .
H00G H 0.932624 0.310795 0.743333 0.042 Uiso 1 1 calc R U . . .
C00P C 0.60142(11) 0.03965(11) 0.41653(7) 0.0293(3) Uani 1 1 d . . . . .
H00P H 0.550190 0.001643 0.391704 0.035 Uiso 1 1 calc R U . . .
C00Q C 0.70449(12) 0.02859(11) 0.39768(7) 0.0293(3) Uani 1 1 d . . . . .
H00Q H 0.719721 -0.018328 0.362073 0.035 Uiso 1 1 calc R U . . .
C00R C 0.94949(13) 0.25386(14) 0.43712(9) 0.0366(3) Uani 1 1 d . . . . .
H00R H 0.898084 0.281363 0.406849 0.044 Uiso 1 1 calc R U . . .
C00S C 0.42910(12) 0.20348(12) 0.67460(9) 0.0335(3) Uani 1 1 d . . . . .
H00S H 0.416949 0.177031 0.718642 0.040 Uiso 1 1 calc R U . . .
C00T C 0.63932(11) 0.40773(12) 0.72231(8) 0.0307(3) Uani 1 1 d . . . . .
H00H H 0.573892 0.395841 0.698133 0.046 Uiso 1 1 calc R U . . .
H00I H 0.637418 0.474187 0.747195 0.046 Uiso 1 1 calc R U . . .
H00K H 0.653317 0.350313 0.754483 0.046 Uiso 1 1 calc R U . . .
C00U C 0.99950(11) 0.17445(13) 0.54521(9) 0.0350(3) Uani 1 1 d . . . . .
H00U H 0.982591 0.148611 0.588545 0.042 Uiso 1 1 calc R U . . .
C00V C 0.65172(12) -0.09482(14) 0.62909(9) 0.0378(3) Uani 1 1 d . . . . .
C00W C 0.36820(12) 0.28762(13) 0.57182(11) 0.0400(4) Uani 1 1 d . . . . .
H00W H 0.314653 0.320352 0.545912 0.048 Uiso 1 1 calc R U . . .
F00X F 0.7197(6) 0.3212(5) 0.3357(4) 0.112(3) Uani 0.529(8) 1 d D U P B 1
F00Y F 0.7707(2) 0.6197(3) 0.7366(4) 0.0508(14) Uani 0.514(14) 1 d D . P A 1
C00Z C 0.35126(12) 0.24994(14) 0.63612(10) 0.0402(4) Uani 1 1 d . . . . .
H00Z H 0.286041 0.255938 0.653948 0.048 Uiso 1 1 calc R U . . .
C010 C 0.82946(12) 0.48790(11) 0.50571(7) 0.0314(3) Uani 1 1 d . . . . .
H01A H 0.887046 0.448423 0.489416 0.047 Uiso 1 1 calc R U . . .
H01B H 0.846438 0.562614 0.507775 0.047 Uiso 1 1 calc R U . . .
H01C H 0.770501 0.477404 0.474424 0.047 Uiso 1 1 calc R U . . .
C011 C 0.61426(11) 0.49446(12) 0.57125(9) 0.0338(3) Uani 1 1 d . . . . .
H01D H 0.614030 0.482107 0.522043 0.051 Uiso 1 1 calc R U . . .
H01E H 0.610236 0.569914 0.579982 0.051 Uiso 1 1 calc R U . . .
H01F H 0.555976 0.459309 0.590085 0.051 Uiso 1 1 calc R U . . .
C012 C 1.04997(16) 0.25422(18) 0.41941(12) 0.0526(5) Uani 1 1 d . . . . .
H012 H 1.067610 0.282164 0.376780 0.063 Uiso 1 1 calc R U . . .
C013 C 1.09974(12) 0.17477(15) 0.52583(13) 0.0489(5) Uani 1 1 d . . . . .
H013 H 1.151498 0.147549 0.555942 0.059 Uiso 1 1 calc R U . . .
F014 F 0.6083(6) 0.3528(5) 0.4134(3) 0.124(3) Uani 0.529(8) 1 d D U P B 1
B015 B 0.6398(10) 0.3729(12) 0.3536(7) 0.043(3) Uani 0.529(8) 1 d D . P B 1
B016 B 0.86516(14) 0.65159(14) 0.75545(10) 0.0343(3) Uani 1 1 d D . . . .
C017 C 1.12410(14) 0.21403(16) 0.46372(14) 0.0555(6) Uani 1 1 d . . . . .
H017 H 1.192509 0.213531 0.451131 0.067 Uiso 1 1 calc R U . . .
C018 C 0.61976(17) -0.1537(2) 0.68795(14) 0.0678(7) Uani 1 1 d . . . . .
H01J H 0.557907 -0.192820 0.675458 0.102 Uiso 1 1 calc R U . . .
H01K H 0.606615 -0.105160 0.725110 0.102 Uiso 1 1 calc R U . . .
H01L H 0.673285 -0.202832 0.702808 0.102 Uiso 1 1 calc R U . . .
C019 C 0.84561(16) 0.00122(15) 0.73691(12) 0.0530(5) Uani 1 1 d . . . . .
H01G H 0.847447 -0.062743 0.709407 0.080 Uiso 1 1 calc R U . . .
H01H H 0.796001 -0.007052 0.771986 0.080 Uiso 1 1 calc R U . . .
H01I H 0.912613 0.013938 0.758661 0.080 Uiso 1 1 calc R U . . .
F01A F 0.6531(5) 0.4774(2) 0.3527(5) 0.117(3) Uani 0.529(8) 1 d D U P B 1
F01C F 0.5684(6) 0.3481(9) 0.3072(3) 0.179(4) Uani 0.529(8) 1 d D U P B 1
F01B F 0.6197(4) 0.4054(9) 0.4123(3) 0.146(4) Uani 0.471(8) 1 d D U P B 2
F1 F 0.7334(6) 0.3423(9) 0.3536(5) 0.127(4) Uani 0.471(8) 1 d D U P B 2
B0 B 0.6342(9) 0.3747(11) 0.3499(7) 0.032(3) Uani 0.471(8) 1 d D . P B 2
F0 F 0.5715(8) 0.2983(6) 0.3393(6) 0.182(4) Uani 0.471(8) 1 d D U P B 2
F01D F 0.6153(4) 0.4447(6) 0.3038(4) 0.114(3) Uani 0.471(8) 1 d D U P B 2
F00Z F 0.7906(4) 0.6428(5) 0.6998(6) 0.076(2) Uani 0.486(14) 1 d D . P A 2
F2 F 0.8714(12) 0.7549(9) 0.7695(12) 0.050(3) Uani 0.486(14) 1 d D . P A 2
F00G F 0.8363(10) 0.5972(3) 0.8063(5) 0.102(4) Uani 0.486(14) 1 d D . P A 2
F3 F 0.9539(7) 0.6218(9) 0.7289(6) 0.061(2) Uani 0.486(14) 1 d D . 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 0.0033 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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Rh Rh -1.1178 0.9187 '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
N003 Rh01 N004 76.07(4) . . ?
N003 Rh01 C00A 120.30(4) . . ?
N003 Rh01 C00C 159.33(4) . . ?
N003 Rh01 C00E 145.40(4) . . ?
N003 Rh01 C00G 109.06(4) . . ?
N003 Rh01 C00I 97.93(4) . . ?
N004 Rh01 C00A 99.68(5) . . ?
N004 Rh01 C00C 105.10(4) . . ?
N004 Rh01 C00E 138.51(4) . . ?
N004 Rh01 C00G 164.48(5) . . ?
N004 Rh01 C00I 127.35(5) . . ?
N006 Rh01 N003 89.53(4) . . ?
N006 Rh01 N004 87.76(4) . . ?
N006 Rh01 C00A 150.15(5) . . ?
N006 Rh01 C00C 111.09(5) . . ?
N006 Rh01 C00E 90.78(4) . . ?
N006 Rh01 C00G 106.64(5) . . ?
N006 Rh01 C00I 144.88(5) . . ?
C00A Rh01 C00C 39.06(5) . . ?
C00A Rh01 C00E 64.54(5) . . ?
C00A Rh01 C00G 64.95(5) . . ?
C00A Rh01 C00I 38.43(5) . . ?
C00C Rh01 C00E 38.22(5) . . ?
C00C Rh01 C00I 64.55(5) . . ?
C00G Rh01 C00C 64.77(5) . . ?
C00G Rh01 C00E 38.50(5) . . ?
C00G Rh01 C00I 38.58(5) . . ?
C00I Rh01 C00E 64.07(5) . . ?
C008 N003 Rh01 116.96(8) . . ?
C008 N003 C00B 120.12(10) . . ?
C00B N003 Rh01 122.89(8) . . ?
C009 N004 Rh01 116.57(9) . . ?
C009 N004 C00H 118.86(11) . . ?
C00H N004 Rh01 124.51(8) . . ?
C00K N006 Rh01 174.91(11) . . ?
N003 C008 C009 115.15(10) . . ?
N003 C008 C00D 126.08(12) . . ?
C00D C008 C009 118.73(11) . . ?
N004 C009 C008 115.05(11) . . ?
N004 C009 C00L 126.14(12) . . ?
C00L C009 C008 118.75(11) . . ?
C00C C00A Rh01 71.08(7) . . ?
C00C C00A C010 125.48(12) . . ?
C00I C00A Rh01 71.73(7) . . ?
C00I C00A C00C 107.93(11) . . ?
C00I C00A C010 126.45(12) . . ?
C010 C00A Rh01 126.26(9) . . ?
C00J C00B N003 118.52(11) . . ?
C00J C00B C00N 121.33(13) . . ?
C00N C00B N003 120.14(12) . . ?
C00A C00C Rh01 69.85(7) . . ?
C00A C00C C00M 125.04(12) . . ?
C00E C00C Rh01 71.52(7) . . ?
C00E C00C C00A 107.59(11) . . ?
C00E C00C C00M 127.07(12) . . ?
C00M C00C Rh01 128.83(9) . . ?
C008 C00D H00D 120.5 . . ?
C00P C00D C008 118.97(13) . . ?
C00P C00D H00D 120.5 . . ?
C00C C00E Rh01 70.26(7) . . ?
C00C C00E C00G 108.54(11) . . ?
C00C C00E C00O 125.92(12) . . ?
C00G C00E Rh01 70.01(7) . . ?
C00G C00E C00O 125.54(12) . . ?
C00O C00E Rh01 125.48(9) . . ?
C00E C00G Rh01 71.49(7) . . ?
C00E C00G C00T 126.35(12) . . ?
C00I C00G Rh01 71.13(7) . . ?
C00I C00G C00E 107.52(11) . . ?
C00I C00G C00T 125.64(12) . . ?
C00T C00G Rh01 128.99(9) . . ?
C00R C00H N004 119.44(13) . . ?
C00U C00H N004 119.17(13) . . ?
C00U C00H C00R 121.38(14) . . ?
C00A C00I Rh01 69.84(7) . . ?
C00A C00I C00G 108.34(11) . . ?
C00A C00I C011 125.86(13) . . ?
C00G C00I Rh01 70.29(7) . . ?
C00G C00I C011 125.69(13) . . ?
C011 C00I Rh01 128.60(9) . . ?
C00B C00J H00J 120.6 . . ?
C00B C00J C00S 118.89(14) . . ?
C00S C00J H00J 120.6 . . ?
N006 C00K C019 179.20(19) . . ?
C009 C00L H00L 120.3 . . ?
C00Q C00L C009 119.43(13) . . ?
C00Q C00L H00L 120.3 . . ?
C00C C00M H00A 109.5 . . ?
C00C C00M H00B 109.5 . . ?
C00C C00M H00C 109.5 . . ?
H00A C00M H00B 109.5 . . ?
H00A C00M H00C 109.5 . . ?
H00B C00M H00C 109.5 . . ?
C00B C00N H00N 120.7 . . ?
C00B C00N C00W 118.64(15) . . ?
C00W C00N H00N 120.7 . . ?
C00E C00O H00E 109.5 . . ?
C00E C00O H00F 109.5 . . ?
C00E C00O H00G 109.5 . . ?
H00E C00O H00F 109.5 . . ?
H00E C00O H00G 109.5 . . ?
H00F C00O H00G 109.5 . . ?
C00D C00P H00P 118.7 . . ?
C00D C00P C00Q 122.53(12) . . ?
C00Q C00P H00P 118.7 . . ?
C00L C00Q C00P 121.48(13) . . ?
C00L C00Q H00Q 119.3 . . ?
C00P C00Q H00Q 119.3 . . ?
C00H C00R H00R 120.5 . . ?
C00H C00R C012 119.02(18) . . ?
C012 C00R H00R 120.5 . . ?
C00J C00S H00S 119.8 . . ?
C00Z C00S C00J 120.34(15) . . ?
C00Z C00S H00S 119.8 . . ?
C00G C00T H00H 109.5 . . ?
C00G C00T H00I 109.5 . . ?
C00G C00T H00K 109.5 . . ?
H00H C00T H00I 109.5 . . ?
H00H C00T H00K 109.5 . . ?
H00I C00T H00K 109.5 . . ?
C00H C00U H00U 120.8 . . ?
C00H C00U C013 118.39(18) . . ?
C013 C00U H00U 120.8 . . ?
N007 C00V C018 178.6(2) . . ?
C00N C00W H00W 119.7 . . ?
C00Z C00W C00N 120.66(16) . . ?
C00Z C00W H00W 119.7 . . ?
C00S C00Z H00Z 120.0 . . ?
C00W C00Z C00S 120.10(14) . . ?
C00W C00Z H00Z 120.0 . . ?
C00A C010 H01A 109.5 . . ?
C00A C010 H01B 109.5 . . ?
C00A C010 H01C 109.5 . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
C00I C011 H01D 109.5 . . ?
C00I C011 H01E 109.5 . . ?
C00I C011 H01F 109.5 . . ?
H01D C011 H01E 109.5 . . ?
H01D C011 H01F 109.5 . . ?
H01E C011 H01F 109.5 . . ?
C00R C012 H012 120.0 . . ?
C017 C012 C00R 120.05(19) . . ?
C017 C012 H012 120.0 . . ?
C00U C013 H013 119.7 . . ?
C017 C013 C00U 120.62(19) . . ?
C017 C013 H013 119.7 . . ?
F00X B015 F01A 112.8(11) . . ?
F00X B015 F01C 104.8(11) . . ?
F014 B015 F00X 116.3(12) . . ?
F014 B015 F01A 104.8(10) . . ?
F014 B015 F01C 109.3(12) . . ?
F01C B015 F01A 108.6(11) . . ?
F002 B016 F00F 109.2(9) . . ?
F005 B016 F002 114.4(8) . . ?
F005 B016 F00F 104.0(6) . . ?
F00Y B016 F002 111.9(6) . . ?
F00Y B016 F005 111.2(4) . . ?
F00Y B016 F00F 105.4(3) . . ?
F2 B016 F00Z 105.3(9) . . ?
F2 B016 F3 107.8(9) . . ?
F00G B016 F00Z 109.2(4) . . ?
F00G B016 F2 112.6(10) . . ?
F00G B016 F3 116.1(7) . . ?
F3 B016 F00Z 105.0(5) . . ?
C012 C017 H017 119.7 . . ?
C013 C017 C012 120.51(16) . . ?
C013 C017 H017 119.7 . . ?
C00V C018 H01J 109.5 . . ?
C00V C018 H01K 109.5 . . ?
C00V C018 H01L 109.5 . . ?
H01J C018 H01K 109.5 . . ?
H01J C018 H01L 109.5 . . ?
H01K C018 H01L 109.5 . . ?
C00K C019 H01G 109.5 . . ?
C00K C019 H01H 109.5 . . ?
C00K C019 H01I 109.5 . . ?
H01G C019 H01H 109.5 . . ?
H01G C019 H01I 109.5 . . ?
H01H C019 H01I 109.5 . . ?
F01B B0 F1 102.9(11) . . ?
F0 B0 F01B 104.9(10) . . ?
F0 B0 F1 112.7(11) . . ?
F01D B0 F01B 114.8(10) . . ?
F01D B0 F1 113.4(10) . . ?
F01D B0 F0 107.9(11) . . ?
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
Rh01 N003 2.0883(10) . ?
Rh01 N004 2.0986(11) . ?
Rh01 N006 2.0700(11) . ?
Rh01 C00A 2.1530(12) . ?
Rh01 C00C 2.1695(12) . ?
Rh01 C00E 2.1861(12) . ?
Rh01 C00G 2.1666(12) . ?
Rh01 C00I 2.1778(12) . ?
F002 B016 1.394(10) . ?
N003 C008 1.3005(16) . ?
N003 C00B 1.4289(16) . ?
N004 C009 1.3009(16) . ?
N004 C00H 1.4350(17) . ?
F005 B016 1.368(8) . ?
N006 C00K 1.1318(18) . ?
N007 C00V 1.125(2) . ?
C008 C009 1.4755(17) . ?
C008 C00D 1.4421(17) . ?
C009 C00L 1.4412(18) . ?
C00A C00C 1.4452(18) . ?
C00A C00I 1.4255(19) . ?
C00A C010 1.4895(19) . ?
C00B C00J 1.3886(19) . ?
C00B C00N 1.3892(19) . ?
C00C C00E 1.4260(17) . ?
C00C C00M 1.4905(18) . ?
C00D H00D 0.9500 . ?
C00D C00P 1.343(2) . ?
C00E C00G 1.4350(17) . ?
C00E C00O 1.4909(18) . ?
F00F B016 1.438(5) . ?
C00G C00I 1.4351(18) . ?
C00G C00T 1.4915(18) . ?
C00H C00R 1.389(2) . ?
C00H C00U 1.385(2) . ?
C00I C011 1.4878(19) . ?
C00J H00J 0.9500 . ?
C00J C00S 1.392(2) . ?
C00K C019 1.456(2) . ?
C00L H00L 0.9500 . ?
C00L C00Q 1.3458(19) . ?
C00M H00A 0.9800 . ?
C00M H00B 0.9800 . ?
C00M H00C 0.9800 . ?
C00N H00N 0.9500 . ?
C00N C00W 1.392(2) . ?
C00O H00E 0.9800 . ?
C00O H00F 0.9800 . ?
C00O H00G 0.9800 . ?
C00P H00P 0.9500 . ?
C00P C00Q 1.437(2) . ?
C00Q H00Q 0.9500 . ?
C00R H00R 0.9500 . ?
C00R C012 1.391(2) . ?
C00S H00S 0.9500 . ?
C00S C00Z 1.383(3) . ?
C00T H00H 0.9800 . ?
C00T H00I 0.9800 . ?
C00T H00K 0.9800 . ?
C00U H00U 0.9500 . ?
C00U C013 1.398(2) . ?
C00V C018 1.459(3) . ?
C00W H00W 0.9500 . ?
C00W C00Z 1.381(3) . ?
F00X B015 1.309(13) . ?
F00Y B016 1.350(3) . ?
C00Z H00Z 0.9500 . ?
C010 H01A 0.9800 . ?
C010 H01B 0.9800 . ?
C010 H01C 0.9800 . ?
C011 H01D 0.9800 . ?
C011 H01E 0.9800 . ?
C011 H01F 0.9800 . ?
C012 H012 0.9500 . ?
C012 C017 1.380(4) . ?
C013 H013 0.9500 . ?
C013 C017 1.372(3) . ?
F014 B015 1.293(14) . ?
B015 F01A 1.346(15) . ?
B015 F01C 1.320(15) . ?
B016 F00Z 1.443(6) . ?
B016 F2 1.349(12) . ?
B016 F00G 1.290(5) . ?
B016 F3 1.361(10) . ?
C017 H017 0.9500 . ?
C018 H01J 0.9800 . ?
C018 H01K 0.9800 . ?
C018 H01L 0.9800 . ?
C019 H01G 0.9800 . ?
C019 H01H 0.9800 . ?
C019 H01I 0.9800 . ?
F01B B0 1.309(12) . ?
F1 B0 1.376(13) . ?
B0 F0 1.291(15) . ?
B0 F01D 1.290(15) . ?
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
Rh01 N003 C008 C009 -0.24(13) . . . . ?
Rh01 N003 C008 C00D 177.32(10) . . . . ?
Rh01 N003 C00B C00J -61.46(14) . . . . ?
Rh01 N003 C00B C00N 117.58(12) . . . . ?
Rh01 N004 C009 C008 4.96(14) . . . . ?
Rh01 N004 C009 C00L -172.21(10) . . . . ?
Rh01 N004 C00H C00R -117.70(13) . . . . ?
Rh01 N004 C00H C00U 60.89(16) . . . . ?
Rh01 C00A C00C C00E -61.94(8) . . . . ?
Rh01 C00A C00C C00M 123.95(12) . . . . ?
Rh01 C00A C00I C00G 59.99(8) . . . . ?
Rh01 C00A C00I C011 -123.69(13) . . . . ?
Rh01 C00C C00E C00G -59.78(8) . . . . ?
Rh01 C00C C00E C00O 120.10(13) . . . . ?
Rh01 C00E C00G C00I -62.40(8) . . . . ?
Rh01 C00E C00G C00T 125.27(13) . . . . ?
Rh01 C00G C00I C00A -59.71(8) . . . . ?
Rh01 C00G C00I C011 123.96(13) . . . . ?
N003 C008 C009 N004 -3.13(16) . . . . ?
N003 C008 C009 C00L 174.26(11) . . . . ?
N003 C008 C00D C00P -176.17(13) . . . . ?
N003 C00B C00J C00S -178.72(11) . . . . ?
N003 C00B C00N C00W -179.79(13) . . . . ?
N004 C009 C00L C00Q 179.87(13) . . . . ?
N004 C00H C00R C012 -179.93(15) . . . . ?
N004 C00H C00U C013 179.28(14) . . . . ?
C008 N003 C00B C00J 116.57(13) . . . . ?
C008 N003 C00B C00N -64.39(16) . . . . ?
C008 C009 C00L C00Q 2.80(19) . . . . ?
C008 C00D C00P C00Q 1.6(2) . . . . ?
C009 N004 C00H C00R 65.22(17) . . . . ?
C009 N004 C00H C00U -116.18(15) . . . . ?
C009 C008 C00D C00P 1.31(18) . . . . ?
C009 C00L C00Q C00P 0.0(2) . . . . ?
C00A C00C C00E Rh01 60.86(8) . . . . ?
C00A C00C C00E C00G 1.09(13) . . . . ?
C00A C00C C00E C00O -179.04(12) . . . . ?
C00B N003 C008 C009 -178.39(10) . . . . ?
C00B N003 C008 C00D -0.82(18) . . . . ?
C00B C00J C00S C00Z -2.2(2) . . . . ?
C00B C00N C00W C00Z -0.8(2) . . . . ?
C00C C00A C00I Rh01 -62.25(8) . . . . ?
C00C C00A C00I C00G -2.26(13) . . . . ?
C00C C00A C00I C011 174.06(12) . . . . ?
C00C C00E C00G Rh01 59.93(8) . . . . ?
C00C C00E C00G C00I -2.47(13) . . . . ?
C00C C00E C00G C00T -174.81(12) . . . . ?
C00D C008 C009 N004 179.11(11) . . . . ?
C00D C008 C009 C00L -3.50(17) . . . . ?
C00D C00P C00Q C00L -2.4(2) . . . . ?
C00E C00G C00I Rh01 62.63(8) . . . . ?
C00E C00G C00I C00A 2.92(13) . . . . ?
C00E C00G C00I C011 -173.41(12) . . . . ?
C00H N004 C009 C008 -177.74(11) . . . . ?
C00H N004 C009 C00L 5.10(19) . . . . ?
C00H C00R C012 C017 0.0(3) . . . . ?
C00H C00U C013 C017 1.3(3) . . . . ?
C00I C00A C00C Rh01 62.66(8) . . . . ?
C00I C00A C00C C00E 0.73(13) . . . . ?
C00I C00A C00C C00M -173.39(12) . . . . ?
C00J C00B C00N C00W -0.8(2) . . . . ?
C00J C00S C00Z C00W 0.6(2) . . . . ?
C00M C00C C00E Rh01 -125.18(13) . . . . ?
C00M C00C C00E C00G 175.05(12) . . . . ?
C00M C00C C00E C00O -5.1(2) . . . . ?
C00N C00B C00J C00S 2.3(2) . . . . ?
C00N C00W C00Z C00S 0.9(3) . . . . ?
C00O C00E C00G Rh01 -119.95(12) . . . . ?
C00O C00E C00G C00I 177.65(12) . . . . ?
C00O C00E C00G C00T 5.3(2) . . . . ?
C00R C00H C00U C013 -2.1(2) . . . . ?
C00R C012 C017 C013 -0.9(3) . . . . ?
C00T C00G C00I Rh01 -124.97(13) . . . . ?
C00T C00G C00I C00A 175.33(12) . . . . ?
C00T C00G C00I C011 -1.0(2) . . . . ?
C00U C00H C00R C012 1.5(2) . . . . ?
C00U C013 C017 C012 0.2(3) . . . . ?
C010 C00A C00C Rh01 -121.57(13) . . . . ?
C010 C00A C00C C00E 176.49(12) . . . . ?
C010 C00A C00C C00M 2.4(2) . . . . ?
C010 C00A C00I Rh01 122.04(13) . . . . ?
C010 C00A C00I C00G -177.97(12) . . . . ?
C010 C00A C00I C011 -1.7(2) . . . . ?
