#------------------------------------------------------------------------------
#$Date: 2020-05-12 01:45:42 +0300 (Tue, 12 May 2020) $
#$Revision: 251954 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/49/4134948.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_4134948
loop_
_publ_author_name
'Kim, Sangmin'
'Zhong, Hongyu'
'Park, Yoonsu'
'Loose, Florian'
'Chirik, Paul J.'
_publ_section_title
;
 Catalytic Hydrogenation of a Manganese(V) Nitride to Ammonia.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c03346
_journal_year                    2020
_chemical_formula_sum            'C53 H40 B F24 N2 Rh'
_chemical_formula_weight         1274.59
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-02-16 # Formatted by publCIF

;
_cell_angle_alpha                92.4960(10)
_cell_angle_beta                 96.4180(10)
_cell_angle_gamma                105.15
_cell_formula_units_Z            2
_cell_length_a                   12.8596(2)
_cell_length_b                   12.8714(2)
_cell_length_c                   16.7648(2)
_cell_measurement_reflns_used    9735
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.65
_cell_measurement_theta_min      2.66
_cell_volume                     2654.03(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0184
_diffrn_reflns_av_unetI/netI     0.0134
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            45300
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        66.651
_diffrn_reflns_theta_max         66.651
_diffrn_reflns_theta_min         2.660
_diffrn_source                   'I\mS microfocus source'
_exptl_absorpt_coefficient_mu    3.725
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6391
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS BRUKER AXS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_description       block
_exptl_crystal_F_000             1276
_exptl_crystal_size_max          0.235
_exptl_crystal_size_mid          0.174
_exptl_crystal_size_min          0.121
_refine_diff_density_max         1.550
_refine_diff_density_min         -1.274
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     744
_refine_ls_number_reflns         9193
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0469
_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)+(0.0507P)²+8.9261P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1163
_refine_ls_wR_factor_ref         0.1163
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9181
_reflns_number_total             9193
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c03346_si_002.cif
_cod_data_source_block           SMK21
_cod_original_cell_volume        2654.01(7)
_cod_database_code               4134948
_publcif_datablock.id            {5278739c-fc29-40c2-892c-6d80cd581ef0}
_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.
;
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n
_publcif_funding_html
;
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.1016(3) 0.5532(3) 0.7108(2) 0.0274(8) Uani 1 1 d . . . . .
H1A H 1.037969 0.569400 0.681708 0.041 Uiso 1 1 calc R U . . .
H1B H 1.162878 0.572764 0.679417 0.041 Uiso 1 1 calc R U . . .
H1C H 1.084920 0.475847 0.718727 0.041 Uiso 1 1 calc R U . . .
C2 C 1.2791(3) 0.5312(4) 0.8236(3) 0.0361(10) Uani 1 1 d . . . . .
H2A H 1.336254 0.539071 0.869054 0.054 Uiso 1 1 calc R U . . .
H2B H 1.232695 0.456910 0.817710 0.054 Uiso 1 1 calc R U . . .
H2C H 1.312158 0.547803 0.774199 0.054 Uiso 1 1 calc R U . . .
C3 C 1.2118(3) 0.6075(3) 0.8388(2) 0.0221(7) Uani 1 1 d . . . . .
C4 C 1.2372(3) 0.6831(3) 0.9109(2) 0.0206(7) Uani 1 1 d . . . . .
C5 C 1.3249(3) 0.6927(3) 0.9706(2) 0.0271(8) Uani 1 1 d . . . . .
H5 H 1.369213 0.644309 0.968534 0.032 Uiso 1 1 calc R U . . .
C6 C 1.3469(3) 0.7727(3) 1.0326(2) 0.0293(8) Uani 1 1 d . . . . .
H6 H 1.406042 0.778844 1.073550 0.035 Uiso 1 1 calc R U . . .
C7 C 1.2828(3) 0.8441(3) 1.0351(2) 0.0266(8) Uani 1 1 d . . . . .
H7 H 1.298999 0.899781 1.077259 0.032 Uiso 1 1 calc R U . . .
C8 C 1.1948(3) 0.8345(3) 0.9759(2) 0.0217(7) Uani 1 1 d . . . . .
H8 H 1.151465 0.883880 0.978134 0.026 Uiso 1 1 calc R U . . .
C9 C 1.1699(3) 0.7536(3) 0.9140(2) 0.0181(7) Uani 1 1 d . . . . .
C10 C 0.8704(3) 0.6362(3) 0.7744(2) 0.0185(7) Uani 1 1 d . . . . .
C11 C 0.8815(3) 0.7475(3) 0.7793(2) 0.0201(7) Uani 1 1 d . . . . .
C12 C 0.9176(3) 0.7910(3) 0.8621(2) 0.0190(7) Uani 1 1 d . . . . .
C13 C 0.9237(3) 0.7025(3) 0.9091(2) 0.0181(7) Uani 1 1 d . . . . .
C14 C 0.9020(3) 0.6080(3) 0.8551(2) 0.0171(7) Uani 1 1 d . . . . .
C15 C 0.8291(3) 0.5578(3) 0.7020(2) 0.0267(8) Uani 1 1 d . . . . .
H15A H 0.830552 0.485213 0.716703 0.040 Uiso 1 1 calc R U . . .
H15B H 0.754445 0.557846 0.682448 0.040 Uiso 1 1 calc R U . . .
H15C H 0.875400 0.578842 0.659627 0.040 Uiso 1 1 calc R U . . .
C16 C 0.8589(3) 0.8136(3) 0.7113(2) 0.0321(9) Uani 1 1 d . . . . .
H16A H 0.873389 0.889257 0.731565 0.048 Uiso 1 1 calc R U . . .
H16B H 0.905847 0.808084 0.670013 0.048 Uiso 1 1 calc R U . . .
H16C H 0.782625 0.786709 0.687838 0.048 Uiso 1 1 calc R U . . .
C17 C 0.9267(3) 0.9044(3) 0.8924(2) 0.0284(8) Uani 1 1 d . . . . .
H17A H 0.919410 0.947936 0.846603 0.043 Uiso 1 1 calc R U . . .
H17B H 0.869046 0.904870 0.925858 0.043 Uiso 1 1 calc R U . . .
H17C H 0.997665 0.934701 0.924468 0.043 Uiso 1 1 calc R U . . .
C18 C 0.9448(3) 0.7055(3) 0.9990(2) 0.0245(8) Uani 1 1 d . . . . .
H18A H 0.944611 0.633156 1.015131 0.037 Uiso 1 1 calc R U . . .
H18B H 1.015593 0.755894 1.018006 0.037 Uiso 1 1 calc R U . . .
H18C H 0.887818 0.729310 1.022761 0.037 Uiso 1 1 calc R U . . .
C19 C 0.8983(3) 0.4961(3) 0.8787(2) 0.0257(8) Uani 1 1 d . . . . .
H19A H 0.881887 0.446277 0.830324 0.039 Uiso 1 1 calc R U . . .
H19B H 0.968818 0.495672 0.907490 0.039 Uiso 1 1 calc R U . . .
H19C H 0.841724 0.473381 0.913818 0.039 Uiso 1 1 calc R U . . .
C20 C 0.4275(3) 0.2298(2) 0.61744(19) 0.0132(6) Uani 1 1 d . . . . .
C21 C 0.4314(3) 0.1544(2) 0.55630(19) 0.0143(6) Uani 1 1 d . . . . .
H21 H 0.496100 0.132254 0.554503 0.017 Uiso 1 1 calc R U . . .
C22 C 0.3427(3) 0.1105(2) 0.49767(19) 0.0149(6) Uani 1 1 d . . . . .
C23 C 0.2473(3) 0.1404(3) 0.4976(2) 0.0170(7) Uani 1 1 d . . . . .
H23 H 0.186996 0.109902 0.457771 0.020 Uiso 1 1 calc R U . . .
C24 C 0.2418(3) 0.2166(3) 0.5575(2) 0.0192(7) Uani 1 1 d . . . . .
C25 C 0.3301(3) 0.2598(3) 0.6160(2) 0.0170(7) Uani 1 1 d . . . . .
H25 H 0.324271 0.311402 0.656267 0.020 Uiso 1 1 calc R U . . .
C26 C 0.3502(3) 0.0257(3) 0.4363(2) 0.0195(7) Uani 1 1 d . . . . .
C27 C 0.1397(3) 0.2512(3) 0.5567(2) 0.0281(8) Uani 1 1 d . . . . .
C28 C 0.6454(3) 0.2708(2) 0.67084(19) 0.0125(6) Uani 1 1 d . . . . .
C29 C 0.7244(3) 0.2444(2) 0.7251(2) 0.0148(6) Uani 1 1 d . . . . .
H29 H 0.706688 0.223045 0.776496 0.018 Uiso 1 1 calc R U . . .
C30 C 0.8278(3) 0.2486(3) 0.7056(2) 0.0172(7) Uani 1 1 d . . . . .
C31 C 0.8584(3) 0.2835(3) 0.6326(2) 0.0175(7) Uani 1 1 d . . . . .
H31 H 0.928973 0.286205 0.619386 0.021 Uiso 1 1 calc R U . . .
C32 C 0.7834(3) 0.3145(3) 0.5791(2) 0.0172(7) Uani 1 1 d . . . . .
C33 C 0.6788(3) 0.3067(2) 0.59781(19) 0.0145(6) Uani 1 1 d . . . . .
H33 H 0.628352 0.326545 0.559648 0.017 Uiso 1 1 calc R U . . .
C34 C 0.9083(3) 0.2132(3) 0.7622(2) 0.0215(7) Uani 1 1 d . . . . .
C35 C 0.8148(3) 0.3532(3) 0.5002(2) 0.0236(7) Uani 1 1 d . . . . .
C36 C 0.4826(2) 0.1857(3) 0.76082(19) 0.0136(6) Uani 1 1 d . . . . .
C37 C 0.4036(3) 0.2003(3) 0.80829(19) 0.0150(6) Uani 1 1 d . . . . .
H37 H 0.381167 0.264952 0.805871 0.018 Uiso 1 1 calc R U . . .
C38 C 0.3570(3) 0.1233(3) 0.8587(2) 0.0185(7) Uani 1 1 d . . . . .
C39 C 0.3882(3) 0.0282(3) 0.8653(2) 0.0207(7) Uani 1 1 d . . . . .
H39 H 0.357656 -0.023589 0.900777 0.025 Uiso 1 1 calc R U . . .
C40 C 0.4656(3) 0.0115(3) 0.8184(2) 0.0202(7) Uani 1 1 d . . . . .
C41 C 0.5102(3) 0.0876(3) 0.76641(19) 0.0157(6) Uani 1 1 d . . . . .
H41 H 0.560952 0.072475 0.733666 0.019 Uiso 1 1 calc R U . . .
C42 C 0.2679(3) 0.1397(3) 0.9042(2) 0.0283(9) Uani 1 1 d . . . . .
C43 C 0.4979(3) -0.0924(3) 0.8220(2) 0.0282(8) Uani 1 1 d . . . . .
C44 C 0.5354(2) 0.3966(3) 0.72353(19) 0.0135(6) Uani 1 1 d . . . . .
C45 C 0.5700(2) 0.4404(3) 0.8031(2) 0.0145(6) Uani 1 1 d . . . . .
H45 H 0.580486 0.393929 0.843987 0.017 Uiso 1 1 calc R U . . .
C46 C 0.5893(3) 0.5506(3) 0.8238(2) 0.0160(7) Uani 1 1 d . . . . .
C47 C 0.5761(3) 0.6217(3) 0.7661(2) 0.0193(7) Uani 1 1 d . . . . .
H47 H 0.589626 0.696700 0.780290 0.023 Uiso 1 1 calc R U . . .
C48 C 0.5426(3) 0.5799(3) 0.6870(2) 0.0207(7) Uani 1 1 d . . . . .
C49 C 0.5222(3) 0.4698(3) 0.6665(2) 0.0163(7) Uani 1 1 d . . . . .
H49 H 0.498526 0.443498 0.611851 0.020 Uiso 1 1 calc R U . . .
C50 C 0.6223(3) 0.5944(3) 0.9098(2) 0.0196(7) Uani 1 1 d . . . . .
C51 C 0.5298(4) 0.6537(3) 0.6231(2) 0.0335(9) Uani 1 1 d . . . . .
C52 C 1.1814(3) 0.8865(3) 0.7139(2) 0.0285(8) Uani 1 1 d . . . . .
C53 C 1.2411(4) 0.9557(4) 0.6583(3) 0.0453(12) Uani 1 1 d . . . . .
H53A H 1.296799 0.923935 0.640351 0.068 Uiso 1 1 calc R U . . .
H53B H 1.275908 1.027343 0.685490 0.068 Uiso 1 1 calc R U . . .
H53C H 1.190809 0.962350 0.611571 0.068 Uiso 1 1 calc R U . . .
B1 B 0.5245(3) 0.2708(3) 0.6939(2) 0.0129(7) Uani 1 1 d . . . . .
N1 N 1.1302(2) 0.6151(2) 0.78915(17) 0.0189(6) Uani 1 1 d . . . . .
N2 N 1.1347(2) 0.8327(2) 0.75730(18) 0.0232(6) Uani 1 1 d . . . . .
F1 F 0.44874(17) 0.04308(16) 0.41230(12) 0.0243(4) Uani 1 1 d . . . . .
F2 F 0.32971(19) -0.07221(16) 0.46620(14) 0.0293(5) Uani 1 1 d . . . . .
F3 F 0.2792(2) 0.01634(19) 0.36961(13) 0.0349(6) Uani 1 1 d . . . . .
F19 F 0.6810(2) 0.69749(17) 0.91653(14) 0.0364(6) Uani 1 1 d . . . . .
F20 F 0.53709(19) 0.5899(2) 0.94939(14) 0.0409(6) Uani 1 1 d . . . . .
F21 F 0.68350(18) 0.54092(18) 0.95177(12) 0.0296(5) Uani 1 1 d . . . . .
Rh1 Rh 1.04312(2) 0.72210(2) 0.82465(2) 0.01406(9) Uani 1 1 d . . . . .
F4 F 0.1016(4) 0.2763(5) 0.4858(4) 0.0453(7) Uani 0.515(3) 1 d . . P A 1
F5 F 0.1454(7) 0.3337(6) 0.6092(6) 0.0453(7) Uani 0.515(3) 1 d . . P A 1
F6 F 0.0583(4) 0.1674(5) 0.5754(4) 0.0453(7) Uani 0.515(3) 1 d . . P A 1
F7 F 1.0095(5) 0.2863(6) 0.7697(3) 0.0323(5) Uani 0.515(3) 1 d . . P A 1
F8 F 0.8820(4) 0.2102(4) 0.8380(3) 0.0323(5) Uani 0.515(3) 1 d . . P A 1
F9 F 0.9217(4) 0.1207(5) 0.7392(3) 0.0323(5) Uani 0.515(3) 1 d . . P A 1
F10 F 0.7680(4) 0.4336(7) 0.4766(4) 0.0335(5) Uani 0.515(3) 1 d . . P A 1
F11 F 0.9247(5) 0.4030(4) 0.5062(3) 0.0335(5) Uani 0.515(3) 1 d . . P A 1
F12 F 0.7902(4) 0.2806(5) 0.4417(4) 0.0335(5) Uani 0.515(3) 1 d . . P A 1
F13 F 0.271(5) 0.246(3) 0.916(4) 0.028(4) Uani 0.515(3) 1 d . . P A 1
F14 F 0.285(3) 0.108(3) 0.9821(19) 0.030(3) Uani 0.515(3) 1 d . . P A 1
F15 F 0.175(2) 0.075(2) 0.8733(19) 0.038(3) Uani 0.515(3) 1 d . . P A 1
F16 F 0.4943(5) -0.1359(4) 0.8911(5) 0.0354(6) Uani 0.515(3) 1 d . . P A 1
F17 F 0.6008(7) -0.0794(6) 0.8038(5) 0.0354(6) Uani 0.515(3) 1 d . . P A 1
F18 F 0.4309(5) -0.1686(5) 0.7668(4) 0.0354(6) Uani 0.515(3) 1 d . . P A 1
F22 F 0.5942(7) 0.7541(7) 0.6449(6) 0.0544(8) Uani 0.515(3) 1 d . . P A 1
F23 F 0.4261(5) 0.6750(4) 0.6230(3) 0.0544(8) Uani 0.515(3) 1 d . . P A 1
F24 F 0.5285(6) 0.6209(4) 0.5520(4) 0.0544(8) Uani 0.515(3) 1 d . . P A 1
F4A F 0.1359(5) 0.3220(5) 0.4955(4) 0.0453(7) Uani 0.485(3) 1 d . . P A 2
F5A F 0.1347(7) 0.3091(7) 0.6223(6) 0.0453(7) Uani 0.485(3) 1 d . . P A 2
F6A F 0.0494(5) 0.1747(6) 0.5369(4) 0.0453(7) Uani 0.485(3) 1 d . . P A 2
F7A F 0.9933(5) 0.2923(6) 0.7922(3) 0.0323(5) Uani 0.485(3) 1 d . . P A 2
F8A F 0.8662(4) 0.1620(5) 0.8244(3) 0.0323(5) Uani 0.485(3) 1 d . . P A 2
F9A F 0.9522(4) 0.1395(5) 0.7234(4) 0.0323(5) Uani 0.485(3) 1 d . . P A 2
F10A F 0.7978(5) 0.4464(7) 0.4864(5) 0.0335(5) Uani 0.485(3) 1 d . . P A 2
F11A F 0.9165(5) 0.3575(5) 0.4896(3) 0.0335(5) Uani 0.485(3) 1 d . . P A 2
F12A F 0.7504(5) 0.2806(6) 0.4364(4) 0.0335(5) Uani 0.485(3) 1 d . . P A 2
F13A F 0.260(5) 0.240(4) 0.906(4) 0.037(9) Uani 0.485(3) 1 d . . P A 2
F14A F 0.262(3) 0.105(3) 0.973(2) 0.047(8) Uani 0.485(3) 1 d . . P A 2
F15A F 0.165(3) 0.097(3) 0.860(2) 0.055(6) Uani 0.485(3) 1 d . . P A 2
F16A F 0.5235(5) -0.1090(4) 0.9028(5) 0.0354(6) Uani 0.485(3) 1 d . . P A 2
F17A F 0.5839(7) -0.0948(6) 0.7860(5) 0.0354(6) Uani 0.485(3) 1 d . . P A 2
F18A F 0.4186(6) -0.1798(5) 0.7927(4) 0.0354(6) Uani 0.485(3) 1 d . . P A 2
F23A F 0.4442(6) 0.6160(5) 0.5702(4) 0.0544(8) Uani 0.485(3) 1 d . . P A 2
F24A F 0.6051(6) 0.6429(5) 0.5650(4) 0.0544(8) Uani 0.485(3) 1 d . . P A 2
F22A F 0.5608(7) 0.7545(8) 0.6407(6) 0.0544(8) Uani 0.485(3) 1 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 0.0181 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'
B B 0.0090 0.0039 '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'
F F 0.0727 0.0534 '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_
_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
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 C4 114.7(3) . . ?
N1 C3 C2 123.4(3) . . ?
C4 C3 C2 121.8(3) . . ?
C5 C4 C9 120.5(3) . . ?
C5 C4 C3 124.5(3) . . ?
C9 C4 C3 114.9(3) . . ?
C6 C5 C4 119.9(4) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C7 120.0(3) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6 C7 C8 120.4(4) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C9 C8 C7 120.6(3) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C8 C9 C4 118.7(3) . . ?
C8 C9 Rh1 126.9(3) . . ?
C4 C9 Rh1 114.4(2) . . ?
C11 C10 C14 107.1(3) . . ?
C11 C10 C15 127.7(3) . . ?
C14 C10 C15 125.2(3) . . ?
C11 C10 Rh1 71.43(19) . . ?
C14 C10 Rh1 66.51(18) . . ?
C15 C10 Rh1 129.1(2) . . ?
C10 C11 C12 109.3(3) . . ?
C10 C11 C16 126.6(3) . . ?
C12 C11 C16 124.1(3) . . ?
C10 C11 Rh1 72.31(19) . . ?
C12 C11 Rh1 68.13(18) . . ?
C16 C11 Rh1 126.3(3) . . ?
C13 C12 C11 107.3(3) . . ?
C13 C12 C17 127.1(3) . . ?
C11 C12 C17 124.7(3) . . ?
C13 C12 Rh1 71.09(19) . . ?
C11 C12 Rh1 73.50(19) . . ?
C17 C12 Rh1 128.8(2) . . ?
C12 C13 C14 107.7(3) . . ?
C12 C13 C18 126.9(3) . . ?
C14 C13 C18 125.4(3) . . ?
C12 C13 Rh1 70.61(19) . . ?
C14 C13 Rh1 69.30(19) . . ?
C18 C13 Rh1 127.2(2) . . ?
C13 C14 C10 108.3(3) . . ?
C13 C14 C19 125.8(3) . . ?
C10 C14 C19 125.5(3) . . ?
C13 C14 Rh1 72.01(19) . . ?
C10 C14 Rh1 74.89(19) . . ?
C19 C14 Rh1 125.0(2) . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C25 116.2(3) . . ?
C21 C20 B1 122.7(3) . . ?
C25 C20 B1 120.7(3) . . ?
C22 C21 C20 121.7(3) . . ?
C22 C21 H21 119.1 . . ?
C20 C21 H21 119.1 . . ?
C23 C22 C21 121.3(3) . . ?
C23 C22 C26 119.6(3) . . ?
C21 C22 C26 119.1(3) . . ?
C22 C23 C24 118.1(3) . . ?
C22 C23 H23 121.0 . . ?
C24 C23 H23 121.0 . . ?
C25 C24 C23 120.5(3) . . ?
C25 C24 C27 121.1(3) . . ?
C23 C24 C27 118.4(3) . . ?
C24 C25 C20 122.3(3) . . ?
C24 C25 H25 118.9 . . ?
C20 C25 H25 118.9 . . ?
F1 C26 F3 106.7(3) . . ?
F1 C26 F2 105.8(3) . . ?
F3 C26 F2 106.6(3) . . ?
F1 C26 C22 113.2(3) . . ?
F3 C26 C22 113.1(3) . . ?
F2 C26 C22 111.0(3) . . ?
F6A C27 F5A 110.9(5) . . ?
F4 C27 F5 106.8(5) . . ?
F6A C27 F4A 102.6(5) . . ?
F5A C27 F4A 103.5(5) . . ?
F4 C27 F6 104.1(4) . . ?
F5 C27 F6 106.2(5) . . ?
F6A C27 C24 115.5(4) . . ?
F4 C27 C24 114.6(4) . . ?
F5A C27 C24 114.2(5) . . ?
F5 C27 C24 114.9(5) . . ?
F4A C27 C24 108.7(4) . . ?
F6 C27 C24 109.4(4) . . ?
C33 C28 C29 115.9(3) . . ?
C33 C28 B1 121.2(3) . . ?
C29 C28 B1 122.6(3) . . ?
C30 C29 C28 121.9(3) . . ?
C30 C29 H29 119.0 . . ?
C28 C29 H29 119.0 . . ?
C31 C30 C29 120.9(3) . . ?
C31 C30 C34 118.1(3) . . ?
C29 C30 C34 121.0(3) . . ?
C30 C31 C32 118.4(3) . . ?
C30 C31 H31 120.8 . . ?
C32 C31 H31 120.8 . . ?
C31 C32 C33 120.4(3) . . ?
C31 C32 C35 119.4(3) . . ?
C33 C32 C35 120.2(3) . . ?
C32 C33 C28 122.3(3) . . ?
C32 C33 H33 118.8 . . ?
C28 C33 H33 118.8 . . ?
F7A C34 F8A 107.6(4) . . ?
F9 C34 F8 109.4(4) . . ?
F9 C34 F7 106.4(4) . . ?
F8 C34 F7 104.1(4) . . ?
F7A C34 F9A 104.4(4) . . ?
F8A C34 F9A 104.8(4) . . ?
F9 C34 C30 113.2(4) . . ?
F7A C34 C30 113.6(4) . . ?
F8A C34 C30 114.2(3) . . ?
F8 C34 C30 112.0(3) . . ?
F7 C34 C30 111.2(4) . . ?
F9A C34 C30 111.4(4) . . ?
F10A C35 F11A 108.4(4) . . ?
F12 C35 F10 106.6(5) . . ?
F12 C35 F11 108.4(4) . . ?
F10 C35 F11 103.2(4) . . ?
F10A C35 F12A 105.4(5) . . ?
F11A C35 F12A 104.7(4) . . ?
F12 C35 C32 115.1(4) . . ?
F10A C35 C32 113.3(5) . . ?
F11A C35 C32 114.5(4) . . ?
F10 C35 C32 111.7(4) . . ?
F11 C35 C32 111.1(3) . . ?
F12A C35 C32 109.7(4) . . ?
C37 C36 C41 115.7(3) . . ?
C37 C36 B1 120.8(3) . . ?
C41 C36 B1 122.9(3) . . ?
C38 C37 C36 122.2(3) . . ?
C38 C37 H37 118.9 . . ?
C36 C37 H37 118.9 . . ?
C39 C38 C37 121.1(3) . . ?
C39 C38 C42 118.8(3) . . ?
C37 C38 C42 120.1(3) . . ?
C40 C39 C38 117.8(3) . . ?
C40 C39 H39 121.1 . . ?
C38 C39 H39 121.1 . . ?
C39 C40 C41 121.0(3) . . ?
C39 C40 C43 118.9(3) . . ?
C41 C40 C43 120.0(3) . . ?
C40 C41 C36 122.2(3) . . ?
C40 C41 H41 118.9 . . ?
C36 C41 H41 118.9 . . ?
F14A C42 F13A 110(3) . . ?
F15 C42 F13 116(3) . . ?
F15 C42 F14 104.3(19) . . ?
F13 C42 F14 104(3) . . ?
F14A C42 F15A 107(2) . . ?
F13A C42 F15A 94(3) . . ?
F14A C42 C38 118.8(17) . . ?
F15 C42 C38 110.6(14) . . ?
F13A C42 C38 113(2) . . ?
F13 C42 C38 112(2) . . ?
F14 C42 C38 109.0(14) . . ?
F15A C42 C38 111.9(16) . . ?
F17A C43 F18A 107.0(4) . . ?
F16 C43 F17 106.4(5) . . ?
F16 C43 F18 105.8(4) . . ?
F17 C43 F18 106.9(4) . . ?
F17A C43 F16A 106.7(6) . . ?
F18A C43 F16A 105.1(4) . . ?
F16 C43 C40 116.0(4) . . ?
F17A C43 C40 114.9(5) . . ?
F18A C43 C40 114.1(4) . . ?
F17 C43 C40 111.2(4) . . ?
F18 C43 C40 110.0(4) . . ?
F16A C43 C40 108.3(4) . . ?
C49 C44 C45 116.1(3) . . ?
C49 C44 B1 119.7(3) . . ?
C45 C44 B1 123.8(3) . . ?
C46 C45 C44 121.6(3) . . ?
C46 C45 H45 119.2 . . ?
C44 C45 H45 119.2 . . ?
C47 C46 C45 121.2(3) . . ?
C47 C46 C50 118.4(3) . . ?
C45 C46 C50 120.4(3) . . ?
C46 C47 C48 118.0(3) . . ?
C46 C47 H47 121.0 . . ?
C48 C47 H47 121.0 . . ?
C47 C48 C49 120.8(3) . . ?
C47 C48 C51 119.6(3) . . ?
C49 C48 C51 119.6(3) . . ?
C48 C49 C44 122.3(3) . . ?
C48 C49 H49 118.9 . . ?
C44 C49 H49 118.9 . . ?
F20 C50 F19 106.8(3) . . ?
F20 C50 F21 105.9(3) . . ?
F19 C50 F21 105.7(3) . . ?
F20 C50 C46 112.4(3) . . ?
F19 C50 C46 112.4(3) . . ?
F21 C50 C46 113.1(3) . . ?
F22A C51 F23A 118.1(5) . . ?
F24 C51 F22 115.1(6) . . ?
F24 C51 F23 103.0(5) . . ?
F22 C51 F23 99.3(5) . . ?
F22A C51 F24A 100.1(6) . . ?
F23A C51 F24A 93.0(5) . . ?
F24 C51 C48 118.1(4) . . ?
F22A C51 C48 118.9(5) . . ?
F23A C51 C48 114.0(4) . . ?
F22 C51 C48 110.5(4) . . ?
F23 C51 C48 108.6(4) . . ?
F24A C51 C48 106.9(4) . . ?
N2 C52 C53 179.8(5) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C36 B1 C44 113.4(3) . . ?
C36 B1 C28 113.3(3) . . ?
C44 B1 C28 104.7(2) . . ?
C36 B1 C20 102.3(2) . . ?
C44 B1 C20 110.1(3) . . ?
C28 B1 C20 113.2(3) . . ?
C3 N1 C1 121.2(3) . . ?
C3 N1 Rh1 117.1(2) . . ?
C1 N1 Rh1 121.7(2) . . ?
C52 N2 Rh1 173.3(3) . . ?
C9 Rh1 N2 89.86(13) . . ?
C9 Rh1 N1 78.26(13) . . ?
N2 Rh1 N1 87.00(12) . . ?
C9 Rh1 C14 112.65(13) . . ?
N2 Rh1 C14 157.38(13) . . ?
N1 Rh1 C14 99.35(12) . . ?
C9 Rh1 C12 109.24(13) . . ?
N2 Rh1 C12 106.90(13) . . ?
N1 Rh1 C12 163.86(12) . . ?
C14 Rh1 C12 64.69(13) . . ?
C9 Rh1 C13 92.91(13) . . ?
N2 Rh1 C13 143.26(13) . . ?
N1 Rh1 C13 129.40(12) . . ?
C14 Rh1 C13 38.69(13) . . ?
C12 Rh1 C13 38.31(13) . . ?
C9 Rh1 C11 147.40(14) . . ?
N2 Rh1 C11 96.81(12) . . ?
N1 Rh1 C11 133.77(12) . . ?
C14 Rh1 C11 63.17(13) . . ?
C12 Rh1 C11 38.37(13) . . ?
C13 Rh1 C11 63.28(13) . . ?
C9 Rh1 C10 151.25(13) . . ?
N2 Rh1 C10 118.86(12) . . ?
N1 Rh1 C10 103.00(12) . . ?
C14 Rh1 C10 38.60(13) . . ?
C12 Rh1 C10 63.38(13) . . ?
C13 Rh1 C10 63.73(13) . . ?
C11 Rh1 C10 36.27(13) . . ?
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
C1 N1 1.465(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.500(5) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 N1 1.292(5) . ?
C3 C4 1.468(5) . ?
C4 C5 1.397(5) . ?
C4 C9 1.411(5) . ?
C5 C6 1.382(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.388(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.395(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.387(5) . ?
C8 H8 0.9500 . ?
C9 Rh1 2.031(3) . ?
C10 C11 1.400(5) . ?
C10 C14 1.457(5) . ?
C10 C15 1.498(5) . ?
C10 Rh1 2.255(3) . ?
C11 C12 1.452(5) . ?
C11 C16 1.499(5) . ?
C11 Rh1 2.243(3) . ?
C12 C13 1.427(5) . ?
C12 C17 1.495(5) . ?
C12 Rh1 2.171(3) . ?
C13 C14 1.431(5) . ?
C13 C18 1.498(5) . ?
C13 Rh1 2.177(3) . ?
C14 C19 1.500(5) . ?
C14 Rh1 2.142(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.395(4) . ?
C20 C25 1.402(5) . ?
C20 B1 1.649(5) . ?
C21 C22 1.396(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.378(5) . ?
C22 C26 1.496(4) . ?
C23 C24 1.394(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.390(5) . ?
C24 C27 1.492(5) . ?
C25 H25 0.9500 . ?
C26 F1 1.339(4) . ?
C26 F3 1.341(4) . ?
C26 F2 1.350(4) . ?
C27 F6A 1.310(8) . ?
C27 F4 1.320(8) . ?
C27 F5A 1.318(11) . ?
C27 F5 1.331(10) . ?
C27 F4A 1.407(8) . ?
C27 F6 1.368(8) . ?
C28 C33 1.400(5) . ?
C28 C29 1.405(5) . ?
C28 B1 1.643(4) . ?
C29 C30 1.393(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.385(5) . ?
C30 C34 1.499(5) . ?
C31 C32 1.391(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.394(5) . ?
C32 C35 1.494(5) . ?
C33 H33 0.9500 . ?
C34 F9 1.295(7) . ?
C34 F7A 1.317(8) . ?
C34 F8A 1.347(7) . ?
C34 F8 1.351(6) . ?
C34 F7 1.381(7) . ?
C34 F9A 1.396(7) . ?
C35 F12 1.277(8) . ?
C35 F10A 1.300(10) . ?
C35 F11A 1.328(7) . ?
C35 F10 1.377(9) . ?
C35 F11 1.382(7) . ?
C35 F12A 1.419(8) . ?
C36 C37 1.403(5) . ?
C36 C41 1.403(5) . ?
C36 B1 1.637(5) . ?
C37 C38 1.390(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.389(5) . ?
C38 C42 1.499(5) . ?
C39 C40 1.389(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.392(5) . ?
C40 C43 1.502(5) . ?
C41 H41 0.9500 . ?
C42 F14A 1.26(4) . ?
C42 F15 1.30(3) . ?
C42 F13A 1.32(5) . ?
C42 F13 1.36(4) . ?
C42 F14 1.40(4) . ?
C42 F15A 1.41(4) . ?
C43 F16 1.308(9) . ?
C43 F17A 1.325(11) . ?
C43 F18A 1.337(9) . ?
C43 F17 1.361(10) . ?
C43 F18 1.365(8) . ?
C43 F16A 1.396(9) . ?
C44 C49 1.399(5) . ?
C44 C45 1.403(5) . ?
C44 B1 1.639(4) . ?
C45 C46 1.395(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.387(5) . ?
C46 C50 1.498(5) . ?
C47 C48 1.386(5) . ?
C47 H47 0.9500 . ?
C48 C49 1.392(5) . ?
C48 C51 1.485(5) . ?
C49 H49 0.9500 . ?
C50 F20 1.334(4) . ?
C50 F19 1.337(4) . ?
C50 F21 1.338(4) . ?
C51 F24 1.244(7) . ?
C51 F22A 1.265(11) . ?
C51 F23A 1.303(8) . ?
C51 F22 1.349(10) . ?
C51 F23 1.430(8) . ?
C51 F24A 1.475(9) . ?
C52 N2 1.137(5) . ?
C52 C53 1.459(6) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
N1 Rh1 2.095(3) . ?
N2 Rh1 2.061(3) . ?
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
N1 C3 C4 C5 -176.8(3) . . . . ?
C2 C3 C4 C5 0.8(6) . . . . ?
N1 C3 C4 C9 -1.1(5) . . . . ?
C2 C3 C4 C9 176.6(3) . . . . ?
C9 C4 C5 C6 -0.9(5) . . . . ?
C3 C4 C5 C6 174.6(4) . . . . ?
C4 C5 C6 C7 -0.7(6) . . . . ?
C5 C6 C7 C8 1.1(6) . . . . ?
C6 C7 C8 C9 0.1(5) . . . . ?
C7 C8 C9 C4 -1.7(5) . . . . ?
C7 C8 C9 Rh1 177.6(3) . . . . ?
C5 C4 C9 C8 2.1(5) . . . . ?
C3 C4 C9 C8 -173.8(3) . . . . ?
C5 C4 C9 Rh1 -177.3(3) . . . . ?
C3 C4 C9 Rh1 6.8(4) . . . . ?
C14 C10 C11 C12 -1.2(4) . . . . ?
C15 C10 C11 C12 176.2(3) . . . . ?
Rh1 C10 C11 C12 -58.3(2) . . . . ?
C14 C10 C11 C16 179.6(3) . . . . ?
C15 C10 C11 C16 -3.0(6) . . . . ?
Rh1 C10 C11 C16 122.5(4) . . . . ?
C14 C10 C11 Rh1 57.1(2) . . . . ?
C15 C10 C11 Rh1 -125.5(4) . . . . ?
C10 C11 C12 C13 -2.6(4) . . . . ?
C16 C11 C12 C13 176.6(3) . . . . ?
Rh1 C11 C12 C13 -63.5(2) . . . . ?
C10 C11 C12 C17 -173.0(3) . . . . ?
C16 C11 C12 C17 6.3(6) . . . . ?
Rh1 C11 C12 C17 126.2(3) . . . . ?
C10 C11 C12 Rh1 60.8(2) . . . . ?
C16 C11 C12 Rh1 -119.9(3) . . . . ?
C11 C12 C13 C14 5.4(4) . . . . ?
C17 C12 C13 C14 175.5(3) . . . . ?
Rh1 C12 C13 C14 -59.6(2) . . . . ?
C11 C12 C13 C18 -172.4(3) . . . . ?
C17 C12 C13 C18 -2.4(6) . . . . ?
Rh1 C12 C13 C18 122.5(3) . . . . ?
C11 C12 C13 Rh1 65.1(2) . . . . ?
C17 C12 C13 Rh1 -124.9(4) . . . . ?
C12 C13 C14 C10 -6.2(4) . . . . ?
C18 C13 C14 C10 171.7(3) . . . . ?
Rh1 C13 C14 C10 -66.7(2) . . . . ?
C12 C13 C14 C19 -178.9(3) . . . . ?
C18 C13 C14 C19 -1.0(5) . . . . ?
Rh1 C13 C14 C19 120.6(3) . . . . ?
C12 C13 C14 Rh1 60.5(2) . . . . ?
C18 C13 C14 Rh1 -121.6(3) . . . . ?
C11 C10 C14 C13 4.6(4) . . . . ?
C15 C10 C14 C13 -172.9(3) . . . . ?
Rh1 C10 C14 C13 64.8(2) . . . . ?
C11 C10 C14 C19 177.3(3) . . . . ?
C15 C10 C14 C19 -0.1(5) . . . . ?
Rh1 C10 C14 C19 -122.5(3) . . . . ?
C11 C10 C14 Rh1 -60.2(2) . . . . ?
C15 C10 C14 Rh1 122.4(3) . . . . ?
C25 C20 C21 C22 -0.7(5) . . . . ?
B1 C20 C21 C22 171.8(3) . . . . ?
C20 C21 C22 C23 0.3(5) . . . . ?
C20 C21 C22 C26 -176.8(3) . . . . ?
C21 C22 C23 C24 0.5(5) . . . . ?
C26 C22 C23 C24 177.6(3) . . . . ?
C22 C23 C24 C25 -0.7(5) . . . . ?
C22 C23 C24 C27 178.6(3) . . . . ?
C23 C24 C25 C20 0.2(5) . . . . ?
C27 C24 C25 C20 -179.1(3) . . . . ?
C21 C20 C25 C24 0.5(5) . . . . ?
B1 C20 C25 C24 -172.1(3) . . . . ?
C23 C22 C26 F1 145.4(3) . . . . ?
C21 C22 C26 F1 -37.4(4) . . . . ?
C23 C22 C26 F3 24.0(5) . . . . ?
C21 C22 C26 F3 -158.9(3) . . . . ?
C23 C22 C26 F2 -95.8(4) . . . . ?
C21 C22 C26 F2 81.4(4) . . . . ?
C25 C24 C27 F6A -141.8(5) . . . . ?
C23 C24 C27 F6A 38.9(6) . . . . ?
C25 C24 C27 F4 131.8(5) . . . . ?
C23 C24 C27 F4 -47.5(6) . . . . ?
C25 C24 C27 F5A -11.4(7) . . . . ?
C23 C24 C27 F5A 169.3(5) . . . . ?
C25 C24 C27 F5 7.5(7) . . . . ?
C23 C24 C27 F5 -171.8(5) . . . . ?
C25 C24 C27 F4A 103.6(4) . . . . ?
C23 C24 C27 F4A -75.7(5) . . . . ?
C25 C24 C27 F6 -111.8(4) . . . . ?
C23 C24 C27 F6 68.9(5) . . . . ?
C33 C28 C29 C30 -3.1(4) . . . . ?
B1 C28 C29 C30 -177.6(3) . . . . ?
C28 C29 C30 C31 2.7(5) . . . . ?
C28 C29 C30 C34 -176.0(3) . . . . ?
C29 C30 C31 C32 0.1(5) . . . . ?
C34 C30 C31 C32 178.8(3) . . . . ?
C30 C31 C32 C33 -2.2(5) . . . . ?
C30 C31 C32 C35 179.6(3) . . . . ?
C31 C32 C33 C28 1.7(5) . . . . ?
C35 C32 C33 C28 179.9(3) . . . . ?
C29 C28 C33 C32 1.0(4) . . . . ?
B1 C28 C33 C32 175.5(3) . . . . ?
C31 C30 C34 F9 -73.0(5) . . . . ?
C29 C30 C34 F9 105.7(4) . . . . ?
C31 C30 C34 F7A 67.8(5) . . . . ?
C29 C30 C34 F7A -113.5(4) . . . . ?
C31 C30 C34 F8A -168.3(4) . . . . ?
C29 C30 C34 F8A 10.4(5) . . . . ?
C31 C30 C34 F8 162.7(4) . . . . ?
C29 C30 C34 F8 -18.6(5) . . . . ?
C31 C30 C34 F7 46.8(5) . . . . ?
C29 C30 C34 F7 -134.5(4) . . . . ?
C31 C30 C34 F9A -49.8(5) . . . . ?
C29 C30 C34 F9A 128.9(4) . . . . ?
C31 C32 C35 F12 93.4(5) . . . . ?
C33 C32 C35 F12 -84.8(5) . . . . ?
C31 C32 C35 F10A -127.2(4) . . . . ?
C33 C32 C35 F10A 54.6(5) . . . . ?
C31 C32 C35 F11A -2.1(5) . . . . ?
C33 C32 C35 F11A 179.7(4) . . . . ?
C31 C32 C35 F10 -144.9(4) . . . . ?
C33 C32 C35 F10 36.9(5) . . . . ?
C31 C32 C35 F11 -30.3(5) . . . . ?
C33 C32 C35 F11 151.6(4) . . . . ?
C31 C32 C35 F12A 115.3(4) . . . . ?
C33 C32 C35 F12A -62.9(5) . . . . ?
C41 C36 C37 C38 1.1(4) . . . . ?
B1 C36 C37 C38 172.3(3) . . . . ?
C36 C37 C38 C39 1.0(5) . . . . ?
C36 C37 C38 C42 -176.1(3) . . . . ?
C37 C38 C39 C40 -1.6(5) . . . . ?
C42 C38 C39 C40 175.6(3) . . . . ?
C38 C39 C40 C41 0.0(5) . . . . ?
C38 C39 C40 C43 -177.8(3) . . . . ?
C39 C40 C41 C36 2.3(5) . . . . ?
C43 C40 C41 C36 -180.0(3) . . . . ?
C37 C36 C41 C40 -2.7(5) . . . . ?
B1 C36 C41 C40 -173.7(3) . . . . ?
C39 C38 C42 F14A 37(2) . . . . ?
C37 C38 C42 F14A -146(2) . . . . ?
C39 C38 C42 F15 -70.2(11) . . . . ?
C37 C38 C42 F15 107.0(11) . . . . ?
C39 C38 C42 F13A 167(3) . . . . ?
C37 C38 C42 F13A -15(3) . . . . ?
C39 C38 C42 F13 158(3) . . . . ?
C37 C38 C42 F13 -24(3) . . . . ?
C39 C38 C42 F14 43.9(15) . . . . ?
C37 C38 C42 F14 -138.9(15) . . . . ?
C39 C38 C42 F15A -88.2(12) . . . . ?
C37 C38 C42 F15A 89.0(12) . . . . ?
C39 C40 C43 F16 -31.4(6) . . . . ?
C41 C40 C43 F16 150.8(4) . . . . ?
C39 C40 C43 F17A -169.5(5) . . . . ?
C41 C40 C43 F17A 12.7(6) . . . . ?
C39 C40 C43 F18A 66.3(5) . . . . ?
C41 C40 C43 F18A -111.4(4) . . . . ?
C39 C40 C43 F17 -153.1(5) . . . . ?
C41 C40 C43 F17 29.1(6) . . . . ?
C39 C40 C43 F18 88.6(4) . . . . ?
C41 C40 C43 F18 -89.2(4) . . . . ?
C39 C40 C43 F16A -50.3(5) . . . . ?
C41 C40 C43 F16A 131.9(4) . . . . ?
C49 C44 C45 C46 0.3(5) . . . . ?
B1 C44 C45 C46 172.9(3) . . . . ?
C44 C45 C46 C47 -0.7(5) . . . . ?
C44 C45 C46 C50 177.8(3) . . . . ?
C45 C46 C47 C48 0.3(5) . . . . ?
C50 C46 C47 C48 -178.3(3) . . . . ?
C46 C47 C48 C49 0.4(5) . . . . ?
C46 C47 C48 C51 -178.7(3) . . . . ?
C47 C48 C49 C44 -0.8(5) . . . . ?
C51 C48 C49 C44 178.4(3) . . . . ?
C45 C44 C49 C48 0.4(5) . . . . ?
B1 C44 C49 C48 -172.6(3) . . . . ?
C47 C46 C50 F20 91.9(4) . . . . ?
C45 C46 C50 F20 -86.6(4) . . . . ?
C47 C46 C50 F19 -28.6(4) . . . . ?
C45 C46 C50 F19 152.9(3) . . . . ?
C47 C46 C50 F21 -148.2(3) . . . . ?
C45 C46 C50 F21 33.3(4) . . . . ?
C47 C48 C51 F24 161.1(5) . . . . ?
C49 C48 C51 F24 -18.1(7) . . . . ?
C47 C48 C51 F22A 7.6(8) . . . . ?
C49 C48 C51 F22A -171.6(6) . . . . ?
C47 C48 C51 F23A -139.0(5) . . . . ?
C49 C48 C51 F23A 41.8(6) . . . . ?
C47 C48 C51 F22 25.7(7) . . . . ?
C49 C48 C51 F22 -153.5(5) . . . . ?
C47 C48 C51 F23 -82.2(5) . . . . ?
C49 C48 C51 F23 98.6(5) . . . . ?
C47 C48 C51 F24A 119.7(4) . . . . ?
C49 C48 C51 F24A -59.5(5) . . . . ?
C37 C36 B1 C44 37.9(4) . . . . ?
C41 C36 B1 C44 -151.6(3) . . . . ?
C37 C36 B1 C28 157.1(3) . . . . ?
C41 C36 B1 C28 -32.4(4) . . . . ?
C37 C36 B1 C20 -80.7(3) . . . . ?
C41 C36 B1 C20 89.9(3) . . . . ?
C49 C44 B1 C36 -151.5(3) . . . . ?
C45 C44 B1 C36 36.1(4) . . . . ?
C49 C44 B1 C28 84.4(3) . . . . ?
C45 C44 B1 C28 -87.9(3) . . . . ?
C49 C44 B1 C20 -37.6(4) . . . . ?
C45 C44 B1 C20 150.1(3) . . . . ?
C33 C28 B1 C36 157.4(3) . . . . ?
C29 C28 B1 C36 -28.4(4) . . . . ?
C33 C28 B1 C44 -78.5(3) . . . . ?
C29 C28 B1 C44 95.7(3) . . . . ?
C33 C28 B1 C20 41.4(4) . . . . ?
C29 C28 B1 C20 -144.4(3) . . . . ?
C21 C20 B1 C36 -91.3(3) . . . . ?
C25 C20 B1 C36 80.8(3) . . . . ?
C21 C20 B1 C44 147.8(3) . . . . ?
C25 C20 B1 C44 -40.0(4) . . . . ?
C21 C20 B1 C28 31.0(4) . . . . ?
C25 C20 B1 C28 -156.9(3) . . . . ?
C4 C3 N1 C1 173.7(3) . . . . ?
C2 C3 N1 C1 -3.9(5) . . . . ?
C4 C3 N1 Rh1 -5.1(4) . . . . ?
C2 C3 N1 Rh1 177.3(3) . . . . ?
loop_
_publcif_info_tables.block_id
_publcif_info_tables.reference_item
{5278739c-fc29-40c2-892c-6d80cd581ef0} '_publcif_info_datablock.publ_exptl'
loop_
_publcif_info_cif.paper_type
EX
loop_
_publcif_info_datablock.id
_publcif_info_datablock.publ_exptl
_publcif_info_datablock.publ_geom
_publcif_info_datablock.structure
{5278739c-fc29-40c2-892c-6d80cd581ef0} y y y
loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max
loop_
_publcif_info_exptl_table_header_item
?
