#------------------------------------------------------------------------------
#$Date: 2016-02-14 05:40:26 +0100 (dom 14 de feb de 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/20/7002070.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_7002070
loop_
_publ_author_name
'Page, Michael J.'
'Wagler, Jörg'
'Messerle, Barbara A.'
_publ_section_title
;
 Pyrazolyl-N-heterocyclic carbene complexes of rhodium as hydrogenation
 catalysts: The influence of ligand steric bulk on catalyst activity
;
_journal_issue                   35
_journal_name_full               'Dalton Transactions'
_journal_page_first              7029
_journal_paper_doi               10.1039/b906724h
_journal_year                    2009
_chemical_formula_moiety         'C36 H38 N4 Rh, C24 H20 B'
_chemical_formula_sum            'C60 H58 B N4 Rh'
_chemical_formula_weight         948.82
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.2620(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.9939(3)
_cell_length_b                   18.8994(3)
_cell_length_c                   20.5054(4)
_cell_measurement_reflns_used    110570
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.131
_cell_measurement_theta_min      2.546
_cell_volume                     4782.02(17)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Nonius Collect, KappaCCD'
_computing_data_reduction
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP32 for windows (Farugia)'
_computing_publication_material  'Ciftab (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius Kappa CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_av_sigmaI/netI    0.0397
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            65743
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         2.71
_exptl_absorpt_coefficient_mu    0.402
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SORTAV
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1984
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.866
_refine_diff_density_min         -0.771
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     611
_refine_ls_number_reflns         12682
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0400P)²+2.2240P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.0868
_reflns_number_gt                10301
_reflns_number_total             12682
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b906724h.txt
_cod_data_source_block           mp00202
_cod_original_cell_volume        4782.02(16)
_cod_original_sg_symbol_Hall     -P2yn
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7002070
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.537540(11) 0.303874(6) 0.772994(6) 0.01396(4) Uani 1 1 d . . .
N1 N 0.47616(11) 0.38587(7) 0.82284(7) 0.0141(3) Uani 1 1 d . . .
N2 N 0.38547(11) 0.37273(7) 0.84116(7) 0.0150(3) Uani 1 1 d . . .
N3 N 0.40514(12) 0.24801(7) 0.85476(7) 0.0153(3) Uani 1 1 d . . .
N4 N 0.54338(12) 0.17986(7) 0.88042(7) 0.0161(3) Uani 1 1 d . . .
C1 C 0.55227(17) 0.22047(10) 0.70546(9) 0.0229(4) Uani 1 1 d . . .
H1 H 0.5172(18) 0.1823(11) 0.7162(11) 0.024(5) Uiso 1 1 d . . .
C2 C 0.65364(16) 0.23644(9) 0.75081(9) 0.0204(4) Uani 1 1 d . . .
H2 H 0.6831(19) 0.2076(12) 0.7892(12) 0.031(6) Uiso 1 1 d . . .
C3 C 0.73921(16) 0.28077(11) 0.73531(10) 0.0268(4) Uani 1 1 d . . .
H3A H 0.7768 0.2514 0.7098 0.032 Uiso 1 1 calc R . .
H3B H 0.7934 0.2947 0.7792 0.032 Uiso 1 1 calc R . .
C4 C 0.69670(17) 0.34755(10) 0.69352(10) 0.0256(4) Uani 1 1 d . . .
H4A H 0.7552 0.3834 0.7037 0.031 Uiso 1 1 calc R . .
H4B H 0.6764 0.3361 0.6440 0.031 Uiso 1 1 calc R . .
C5 C 0.59929(17) 0.37845(9) 0.70907(9) 0.0234(4) Uani 1 1 d . . .
H5 H 0.6117(19) 0.4212(13) 0.7334(12) 0.037(6) Uiso 1 1 d . . .
C6 C 0.49292(18) 0.36223(11) 0.67542(10) 0.0286(4) Uani 1 1 d . . .
H6 H 0.441(2) 0.3921(13) 0.6810(12) 0.037(6) Uiso 1 1 d . . .
C7 C 0.45313(19) 0.31005(12) 0.61729(10) 0.0353(5) Uani 1 1 d . . .
H7A H 0.4580 0.3320 0.5745 0.042 Uiso 1 1 calc R . .
H7B H 0.3759 0.2993 0.6106 0.042 Uiso 1 1 calc R . .
C8 C 0.51708(18) 0.24127(11) 0.62987(10) 0.0303(5) Uani 1 1 d . . .
H8A H 0.5820 0.2468 0.6148 0.036 Uiso 1 1 calc R . .
H8B H 0.4718 0.2031 0.6021 0.036 Uiso 1 1 calc R . .
C9 C 0.50127(14) 0.45398(8) 0.84026(8) 0.0159(3) Uani 1 1 d . . .
C10 C 0.42386(14) 0.48425(9) 0.86678(9) 0.0177(3) Uani 1 1 d . . .
H10 H 0.4217 0.5318 0.8814 0.021 Uiso 1 1 calc R . .
C11 C 0.35203(14) 0.43116(9) 0.86715(8) 0.0167(3) Uani 1 1 d . . .
C12 C 0.33115(14) 0.30504(8) 0.82275(9) 0.0156(3) Uani 1 1 d . . .
H12A H 0.3070 0.2993 0.7722 0.019 Uiso 1 1 calc R . .
H12B H 0.2664 0.3033 0.8384 0.019 Uiso 1 1 calc R . .
C13 C 0.39024(15) 0.20006(9) 0.90239(9) 0.0179(3) Uani 1 1 d . . .
H13 H 0.3310 0.1981 0.9202 0.021 Uiso 1 1 calc R . .
C14 C 0.47691(15) 0.15705(9) 0.91805(9) 0.0199(4) Uani 1 1 d . . .
H14 H 0.4904 0.1183 0.9490 0.024 Uiso 1 1 calc R . .
C15 C 0.49929(14) 0.23679(8) 0.84043(8) 0.0145(3) Uani 1 1 d . . .
C16 C 0.60029(15) 0.48810(9) 0.83551(9) 0.0178(3) Uani 1 1 d . . .
C17 C 0.70020(16) 0.45445(10) 0.86060(10) 0.0261(4) Uani 1 1 d . . .
H17 H 0.7055 0.4100 0.8831 0.031 Uiso 1 1 calc R . .
C18 C 0.79222(17) 0.48600(12) 0.85275(12) 0.0356(5) Uani 1 1 d . . .
H18 H 0.8601 0.4624 0.8689 0.043 Uiso 1 1 calc R . .
C19 C 0.78570(18) 0.55145(12) 0.82161(12) 0.0352(5) Uani 1 1 d . . .
H19 H 0.8487 0.5727 0.8161 0.042 Uiso 1 1 calc R . .
C20 C 0.68677(19) 0.58586(11) 0.79845(12) 0.0349(5) Uani 1 1 d . . .
H20 H 0.6821 0.6311 0.7774 0.042 Uiso 1 1 calc R . .
C21 C 0.59484(17) 0.55476(10) 0.80575(11) 0.0276(4) Uani 1 1 d . . .
H21 H 0.5275 0.5790 0.7904 0.033 Uiso 1 1 calc R . .
C22 C 0.25908(14) 0.43254(9) 0.89420(9) 0.0183(3) Uani 1 1 d . . .
C23 C 0.16761(15) 0.47235(9) 0.86056(9) 0.0206(4) Uani 1 1 d . . .
H23 H 0.1618 0.4943 0.8179 0.025 Uiso 1 1 calc R . .
C24 C 0.08498(16) 0.47992(10) 0.88948(11) 0.0274(4) Uani 1 1 d . . .
H24 H 0.0224 0.5068 0.8663 0.033 Uiso 1 1 calc R . .
C25 C 0.09315(17) 0.44858(10) 0.95187(11) 0.0299(4) Uani 1 1 d . . .
H25 H 0.0364 0.4541 0.9715 0.036 Uiso 1 1 calc R . .
C26 C 0.18378(19) 0.40926(11) 0.98574(11) 0.0334(5) Uani 1 1 d . . .
H26 H 0.1895 0.3879 1.0287 0.040 Uiso 1 1 calc R . .
C27 C 0.26663(17) 0.40102(11) 0.95674(10) 0.0289(4) Uani 1 1 d . . .
H27 H 0.3287 0.3737 0.9799 0.035 Uiso 1 1 calc R . .
C28 C 0.64437(14) 0.14484(9) 0.88524(8) 0.0157(3) Uani 1 1 d . . .
C29 C 0.74264(15) 0.17830(9) 0.91840(8) 0.0171(3) Uani 1 1 d . . .
C30 C 0.74725(16) 0.25198(9) 0.94703(9) 0.0224(4) Uani 1 1 d . . .
H30A H 0.7188 0.2856 0.9093 0.034 Uiso 1 1 d R . .
H30B H 0.8225 0.2641 0.9723 0.034 Uiso 1 1 d R . .
H30C H 0.7034 0.2542 0.9781 0.034 Uiso 1 1 d R . .
C31 C 0.83754(15) 0.14223(9) 0.92220(9) 0.0201(4) Uani 1 1 d . . .
H31 H 0.9052 0.1646 0.9438 0.024 Uiso 1 1 calc R . .
C32 C 0.83682(16) 0.07439(10) 0.89546(9) 0.0228(4) Uani 1 1 d . . .
C33 C 0.94193(18) 0.03703(12) 0.90017(11) 0.0340(5) Uani 1 1 d . . .
H33A H 0.9334 -0.0139 0.9057 0.051 Uiso 1 1 d R . .
H33B H 0.9999 0.0552 0.9397 0.051 Uiso 1 1 d R . .
H33C H 0.9605 0.0456 0.8581 0.051 Uiso 1 1 d R . .
C34 C 0.73706(16) 0.04293(9) 0.86284(9) 0.0235(4) Uani 1 1 d . . .
H34 H 0.7355 -0.0033 0.8444 0.028 Uiso 1 1 calc R . .
C35 C 0.63946(15) 0.07712(9) 0.85647(9) 0.0195(4) Uani 1 1 d . . .
C36 C 0.53309(16) 0.04221(10) 0.81847(11) 0.0271(4) Uani 1 1 d . . .
H36A H 0.5467 0.0003 0.7942 0.041 Uiso 1 1 d R . .
H36B H 0.4875 0.0756 0.7852 0.041 Uiso 1 1 d R . .
H36C H 0.4959 0.0280 0.8513 0.041 Uiso 1 1 d R . .
B1 B 0.56824(17) 0.21107(10) 0.13749(10) 0.0168(4) Uani 1 1 d . . .
C37 C 0.64688(14) 0.14236(9) 0.13749(9) 0.0177(3) Uani 1 1 d . . .
C38 C 0.68146(14) 0.09147(9) 0.18969(9) 0.0181(3) Uani 1 1 d . . .
H38 H 0.6657 0.0988 0.2314 0.022 Uiso 1 1 calc R . .
C39 C 0.73819(15) 0.03039(9) 0.18290(9) 0.0207(4) Uani 1 1 d . . .
H39 H 0.7602 -0.0026 0.2196 0.025 Uiso 1 1 calc R . .
C40 C 0.76229(16) 0.01802(9) 0.12266(10) 0.0235(4) Uani 1 1 d . . .
H40 H 0.7990 -0.0240 0.1172 0.028 Uiso 1 1 calc R . .
C41 C 0.73198(16) 0.06795(10) 0.07021(10) 0.0249(4) Uani 1 1 d . . .
H41 H 0.7491 0.0607 0.0289 0.030 Uiso 1 1 calc R . .
C42 C 0.67661(16) 0.12843(9) 0.07855(9) 0.0219(4) Uani 1 1 d . . .
H42 H 0.6578 0.1622 0.0424 0.026 Uiso 1 1 calc R . .
C43 C 0.61248(14) 0.27740(9) 0.10188(9) 0.0167(3) Uani 1 1 d . . .
C44 C 0.71991(15) 0.30173(9) 0.13054(9) 0.0210(4) Uani 1 1 d . . .
H44 H 0.7652 0.2790 0.1706 0.025 Uiso 1 1 calc R . .
C45 C 0.76239(15) 0.35736(9) 0.10291(10) 0.0215(4) Uani 1 1 d . . .
H45 H 0.8350 0.3722 0.1244 0.026 Uiso 1 1 calc R . .
C46 C 0.69910(15) 0.39161(9) 0.04374(9) 0.0197(4) Uani 1 1 d . . .
H46 H 0.7277 0.4298 0.0246 0.024 Uiso 1 1 calc R . .
C47 C 0.59349(15) 0.36876(9) 0.01337(9) 0.0195(4) Uani 1 1 d . . .
H47 H 0.5491 0.3913 -0.0271 0.023 Uiso 1 1 calc R . .
C48 C 0.55198(15) 0.31273(9) 0.04190(9) 0.0180(3) Uani 1 1 d . . .
H48 H 0.4796 0.2979 0.0197 0.022 Uiso 1 1 calc R . .
C49 C 0.44264(15) 0.18980(9) 0.09363(8) 0.0175(3) Uani 1 1 d . . .
C50 C 0.35819(15) 0.23967(9) 0.08215(9) 0.0201(4) Uani 1 1 d . . .
H50 H 0.3748 0.2857 0.1010 0.024 Uiso 1 1 calc R . .
C51 C 0.25160(16) 0.22425(11) 0.04433(9) 0.0240(4) Uani 1 1 d . . .
H51 H 0.1977 0.2600 0.0361 0.029 Uiso 1 1 calc R . .
C52 C 0.22399(16) 0.15654(11) 0.01851(9) 0.0259(4) Uani 1 1 d . . .
H52 H 0.1512 0.1456 -0.0072 0.031 Uiso 1 1 calc R . .
C53 C 0.30346(17) 0.10545(10) 0.03065(9) 0.0263(4) Uani 1 1 d . . .
H53 H 0.2851 0.0587 0.0142 0.032 Uiso 1 1 calc R . .
C54 C 0.41064(16) 0.12207(9) 0.06698(9) 0.0220(4) Uani 1 1 d . . .
H54 H 0.4641 0.0861 0.0740 0.026 Uiso 1 1 calc R . .
C55 C 0.56738(14) 0.23200(9) 0.21551(8) 0.0176(3) Uani 1 1 d . . .
C56 C 0.52405(15) 0.18433(10) 0.25261(9) 0.0212(4) Uani 1 1 d . . .
H56 H 0.4939 0.1412 0.2314 0.025 Uiso 1 1 calc R . .
C57 C 0.52362(16) 0.19791(10) 0.31933(9) 0.0249(4) Uani 1 1 d . . .
H57 H 0.4955 0.1636 0.3431 0.030 Uiso 1 1 calc R . .
C58 C 0.56393(17) 0.26112(11) 0.35108(10) 0.0291(4) Uani 1 1 d . . .
H58 H 0.5639 0.2705 0.3966 0.035 Uiso 1 1 calc R . .
C59 C 0.60424(17) 0.31030(10) 0.31571(10) 0.0273(4) Uani 1 1 d . . .
H59 H 0.6308 0.3543 0.3367 0.033 Uiso 1 1 calc R . .
C60 C 0.60630(16) 0.29594(9) 0.24905(9) 0.0221(4) Uani 1 1 d . . .
H60 H 0.6349 0.3305 0.2259 0.027 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
N N 0.0061 0.0033 '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'
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
C15 Rh1 C2 96.41(7) . . ?
C15 Rh1 N1 85.43(6) . . ?
C2 Rh1 N1 158.25(7) . . ?
C15 Rh1 C1 94.04(7) . . ?
C2 Rh1 C1 37.85(7) . . ?
N1 Rh1 C1 163.87(7) . . ?
C15 Rh1 C6 150.99(8) . . ?
C2 Rh1 C6 96.22(7) . . ?
N1 Rh1 C6 92.29(7) . . ?
C1 Rh1 C6 80.36(8) . . ?
C15 Rh1 C5 172.97(7) . . ?
C2 Rh1 C5 81.02(7) . . ?
N1 Rh1 C5 94.55(6) . . ?
C1 Rh1 C5 87.93(7) . . ?
C6 Rh1 C5 36.03(8) . . ?
C9 N1 N2 104.98(13) . . ?
C9 N1 Rh1 136.16(12) . . ?
N2 N1 Rh1 118.78(10) . . ?
C11 N2 N1 111.72(13) . . ?
C11 N2 C12 129.06(15) . . ?
N1 N2 C12 118.62(13) . . ?
C15 N3 C13 112.50(14) . . ?
C15 N3 C12 121.93(14) . . ?
C13 N3 C12 125.57(15) . . ?
C15 N4 C14 111.09(14) . . ?
C15 N4 C28 127.10(14) . . ?
C14 N4 C28 121.81(14) . . ?
C2 C1 C8 123.03(18) . . ?
C2 C1 Rh1 70.46(10) . . ?
C8 C1 Rh1 114.07(13) . . ?
C2 C1 H1 116.7(13) . . ?
C8 C1 H1 115.8(13) . . ?
Rh1 C1 H1 105.8(13) . . ?
C1 C2 C3 126.11(17) . . ?
C1 C2 Rh1 71.69(11) . . ?
C3 C2 Rh1 109.38(12) . . ?
C1 C2 H2 119.3(14) . . ?
C3 C2 H2 111.6(14) . . ?
Rh1 C2 H2 107.4(14) . . ?
C2 C3 C4 114.67(17) . . ?
C2 C3 H3A 108.6 . . ?
C4 C3 H3A 108.6 . . ?
C2 C3 H3B 108.6 . . ?
C4 C3 H3B 108.6 . . ?
H3A C3 H3B 107.6 . . ?
C5 C4 C3 112.29(15) . . ?
C5 C4 H4A 109.1 . . ?
C3 C4 H4A 109.1 . . ?
C5 C4 H4B 109.1 . . ?
C3 C4 H4B 109.1 . . ?
H4A C4 H4B 107.9 . . ?
C6 C5 C4 125.73(18) . . ?
C6 C5 Rh1 70.38(11) . . ?
C4 C5 Rh1 110.90(12) . . ?
C6 C5 H5 116.0(15) . . ?
C4 C5 H5 115.4(15) . . ?
Rh1 C5 H5 105.4(14) . . ?
C5 C6 C7 125.83(19) . . ?
C5 C6 Rh1 73.59(11) . . ?
C7 C6 Rh1 108.59(13) . . ?
C5 C6 H6 117.6(15) . . ?
C7 C6 H6 114.9(15) . . ?
Rh1 C6 H6 101.0(15) . . ?
C6 C7 C8 113.02(17) . . ?
C6 C7 H7A 109.0 . . ?
C8 C7 H7A 109.0 . . ?
C6 C7 H7B 109.0 . . ?
C8 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
C7 C8 C1 111.52(16) . . ?
C7 C8 H8A 109.3 . . ?
C1 C8 H8A 109.3 . . ?
C7 C8 H8B 109.3 . . ?
C1 C8 H8B 109.3 . . ?
H8A C8 H8B 108.0 . . ?
N1 C9 C10 110.35(15) . . ?
N1 C9 C16 123.07(15) . . ?
C10 C9 C16 126.47(15) . . ?
C11 C10 C9 105.96(15) . . ?
C11 C10 H10 127.0 . . ?
C9 C10 H10 127.0 . . ?
N2 C11 C10 106.93(15) . . ?
N2 C11 C22 124.19(15) . . ?
C10 C11 C22 128.77(15) . . ?
N2 C12 N3 109.65(13) . . ?
N2 C12 H12A 109.7 . . ?
N3 C12 H12A 109.7 . . ?
N2 C12 H12B 109.7 . . ?
N3 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
C14 C13 N3 105.75(15) . . ?
C14 C13 H13 127.1 . . ?
N3 C13 H13 127.1 . . ?
C13 C14 N4 107.39(15) . . ?
C13 C14 H14 126.3 . . ?
N4 C14 H14 126.3 . . ?
N3 C15 N4 103.27(14) . . ?
N3 C15 Rh1 118.28(11) . . ?
N4 C15 Rh1 138.43(13) . . ?
C17 C16 C21 119.29(17) . . ?
C17 C16 C9 120.65(16) . . ?
C21 C16 C9 120.06(17) . . ?
C18 C17 C16 119.87(18) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C19 C18 C17 120.5(2) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C20 119.6(2) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C21 C20 C19 120.30(19) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C20 C21 C16 120.39(19) . . ?
C20 C21 H21 119.8 . . ?
C16 C21 H21 119.8 . . ?
C27 C22 C23 119.41(17) . . ?
C27 C22 C11 120.60(16) . . ?
C23 C22 C11 119.62(16) . . ?
C24 C23 C22 119.91(18) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C25 C24 C23 120.39(19) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C26 C25 C24 120.10(19) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C27 119.79(19) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C22 C27 C26 120.40(19) . . ?
C22 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C29 C28 C35 122.17(16) . . ?
C29 C28 N4 119.89(15) . . ?
C35 C28 N4 117.94(15) . . ?
C31 C29 C28 117.72(16) . . ?
C31 C29 C30 120.38(16) . . ?
C28 C29 C30 121.85(16) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 C32 122.20(17) . . ?
C29 C31 H31 118.9 . . ?
C32 C31 H31 118.9 . . ?
C34 C32 C31 118.20(17) . . ?
C34 C32 C33 121.15(17) . . ?
C31 C32 C33 120.63(18) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 C35 122.04(16) . . ?
C32 C34 H34 119.0 . . ?
C35 C34 H34 119.0 . . ?
C34 C35 C28 117.64(16) . . ?
C34 C35 C36 120.35(16) . . ?
C28 C35 C36 121.99(16) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C43 B1 C49 111.62(13) . . ?
C43 B1 C55 110.93(14) . . ?
C49 B1 C55 106.32(14) . . ?
C43 B1 C37 107.29(15) . . ?
C49 B1 C37 108.37(13) . . ?
C55 B1 C37 112.34(13) . . ?
C38 C37 C42 114.77(16) . . ?
C38 C37 B1 126.05(16) . . ?
C42 C37 B1 118.97(15) . . ?
C39 C38 C37 122.81(17) . . ?
C39 C38 H38 118.6 . . ?
C37 C38 H38 118.6 . . ?
C40 C39 C38 120.05(16) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C39 C40 C41 119.08(17) . . ?
C39 C40 H40 120.5 . . ?
C41 C40 H40 120.5 . . ?
C42 C41 C40 119.66(17) . . ?
C42 C41 H41 120.2 . . ?
C40 C41 H41 120.2 . . ?
C41 C42 C37 123.57(16) . . ?
C41 C42 H42 118.2 . . ?
C37 C42 H42 118.2 . . ?
C48 C43 C44 114.79(16) . . ?
C48 C43 B1 125.06(15) . . ?
C44 C43 B1 120.13(15) . . ?
C45 C44 C43 123.01(16) . . ?
C45 C44 H44 118.5 . . ?
C43 C44 H44 118.5 . . ?
C44 C45 C46 120.37(17) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C47 C46 C45 118.52(16) . . ?
C47 C46 H46 120.7 . . ?
C45 C46 H46 120.7 . . ?
C46 C47 C48 120.37(16) . . ?
C46 C47 H47 119.8 . . ?
C48 C47 H47 119.8 . . ?
C47 C48 C43 122.93(17) . . ?
C47 C48 H48 118.5 . . ?
C43 C48 H48 118.5 . . ?
C54 C49 C50 115.15(16) . . ?
C54 C49 B1 123.87(16) . . ?
C50 C49 B1 120.96(15) . . ?
C51 C50 C49 122.73(17) . . ?
C51 C50 H50 118.6 . . ?
C49 C50 H50 118.6 . . ?
C52 C51 C50 119.96(18) . . ?
C52 C51 H51 120.0 . . ?
C50 C51 H51 120.0 . . ?
C53 C52 C51 119.17(17) . . ?
C53 C52 H52 120.4 . . ?
C51 C52 H52 120.4 . . ?
C52 C53 C54 120.35(18) . . ?
C52 C53 H53 119.8 . . ?
C54 C53 H53 119.8 . . ?
C53 C54 C49 122.58(18) . . ?
C53 C54 H54 118.7 . . ?
C49 C54 H54 118.7 . . ?
C60 C55 C56 115.49(16) . . ?
C60 C55 B1 124.75(16) . . ?
C56 C55 B1 119.75(15) . . ?
C57 C56 C55 122.60(17) . . ?
C57 C56 H56 118.7 . . ?
C55 C56 H56 118.7 . . ?
C58 C57 C56 120.25(19) . . ?
C58 C57 H57 119.9 . . ?
C56 C57 H57 119.9 . . ?
C59 C58 C57 119.01(18) . . ?
C59 C58 H58 120.5 . . ?
C57 C58 H58 120.5 . . ?
C58 C59 C60 120.57(17) . . ?
C58 C59 H59 119.7 . . ?
C60 C59 H59 119.7 . . ?
C59 C60 C55 122.02(18) . . ?
C59 C60 H60 119.0 . . ?
C55 C60 H60 119.0 . . ?
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 C15 2.0487(16) . ?
Rh1 C2 2.1301(17) . ?
Rh1 N1 2.1433(14) . ?
Rh1 C1 2.1459(18) . ?
Rh1 C6 2.1974(18) . ?
Rh1 C5 2.2378(18) . ?
N1 C9 1.348(2) . ?
N1 N2 1.3670(19) . ?
N2 C11 1.355(2) . ?
N2 C12 1.453(2) . ?
N3 C15 1.361(2) . ?
N3 C13 1.390(2) . ?
N3 C12 1.456(2) . ?
N4 C15 1.365(2) . ?
N4 C14 1.395(2) . ?
N4 C28 1.445(2) . ?
C1 C2 1.387(3) . ?
C1 C8 1.524(3) . ?
C1 H1 0.92(2) . ?
C2 C3 1.504(3) . ?
C2 H2 0.93(2) . ?
C3 C4 1.528(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.516(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.372(3) . ?
C5 H5 0.94(2) . ?
C6 C7 1.508(3) . ?
C6 H6 0.91(2) . ?
C7 C8 1.521(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.406(2) . ?
C9 C16 1.470(2) . ?
C10 C11 1.372(2) . ?
C10 H10 0.9500 . ?
C11 C22 1.479(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.344(3) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C16 C17 1.391(3) . ?
C16 C21 1.392(2) . ?
C17 C18 1.390(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.383(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.385(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.381(3) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C27 1.389(3) . ?
C22 C23 1.393(2) . ?
C23 C24 1.387(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.383(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.382(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.392(3) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.396(2) . ?
C28 C35 1.402(2) . ?
C29 C31 1.390(2) . ?
C29 C30 1.505(2) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.393(2) . ?
C31 H31 0.9500 . ?
C32 C34 1.392(3) . ?
C32 C33 1.513(3) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.393(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.509(3) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
B1 C43 1.643(3) . ?
B1 C49 1.647(3) . ?
B1 C55 1.651(3) . ?
B1 C37 1.652(3) . ?
C37 C38 1.404(2) . ?
C37 C42 1.404(2) . ?
C38 C39 1.400(2) . ?
C38 H38 0.9500 . ?
C39 C40 1.386(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.392(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.389(3) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C48 1.404(2) . ?
C43 C44 1.411(2) . ?
C44 C45 1.388(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.393(2) . ?
C45 H45 0.9500 . ?
C46 C47 1.386(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.397(2) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C54 1.403(2) . ?
C49 C50 1.409(2) . ?
C50 C51 1.390(3) . ?
C50 H50 0.9500 . ?
C51 C52 1.388(3) . ?
C51 H51 0.9500 . ?
C52 C53 1.378(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.394(3) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C60 1.404(2) . ?
C55 C56 1.406(3) . ?
C56 C57 1.394(3) . ?
C56 H56 0.9500 . ?
C57 C58 1.383(3) . ?
C57 H57 0.9500 . ?
C58 C59 1.379(3) . ?
C58 H58 0.9500 . ?
C59 C60 1.402(3) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
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
C15 Rh1 N1 C9 144.10(16) . . . . ?
C2 Rh1 N1 C9 48.2(3) . . . . ?
C1 Rh1 N1 C9 -127.2(2) . . . . ?
C6 Rh1 N1 C9 -64.88(17) . . . . ?
C5 Rh1 N1 C9 -28.85(17) . . . . ?
C15 Rh1 N1 N2 -39.75(12) . . . . ?
C2 Rh1 N1 N2 -135.60(16) . . . . ?
C1 Rh1 N1 N2 49.0(3) . . . . ?
C6 Rh1 N1 N2 111.28(12) . . . . ?
C5 Rh1 N1 N2 147.31(12) . . . . ?
C9 N1 N2 C11 2.02(17) . . . . ?
Rh1 N1 N2 C11 -175.22(10) . . . . ?
C9 N1 N2 C12 173.99(14) . . . . ?
Rh1 N1 N2 C12 -3.26(18) . . . . ?
C15 Rh1 C1 C2 -95.25(11) . . . . ?
N1 Rh1 C1 C2 177.22(19) . . . . ?
C6 Rh1 C1 C2 113.43(12) . . . . ?
C5 Rh1 C1 C2 77.99(12) . . . . ?
C15 Rh1 C1 C8 146.39(15) . . . . ?
C2 Rh1 C1 C8 -118.35(19) . . . . ?
N1 Rh1 C1 C8 58.9(3) . . . . ?
C6 Rh1 C1 C8 -4.92(15) . . . . ?
C5 Rh1 C1 C8 -40.36(15) . . . . ?
C8 C1 C2 C3 5.6(3) . . . . ?
Rh1 C1 C2 C3 -101.03(18) . . . . ?
C8 C1 C2 Rh1 106.59(18) . . . . ?
C15 Rh1 C2 C1 88.34(11) . . . . ?
N1 Rh1 C2 C1 -177.92(14) . . . . ?
C6 Rh1 C2 C1 -65.49(12) . . . . ?
C5 Rh1 C2 C1 -98.27(12) . . . . ?
C15 Rh1 C2 C3 -148.86(13) . . . . ?
N1 Rh1 C2 C3 -55.1(2) . . . . ?
C1 Rh1 C2 C3 122.80(18) . . . . ?
C6 Rh1 C2 C3 57.31(14) . . . . ?
C5 Rh1 C2 C3 24.53(13) . . . . ?
C1 C2 C3 C4 42.3(3) . . . . ?
Rh1 C2 C3 C4 -38.7(2) . . . . ?
C2 C3 C4 C5 32.4(2) . . . . ?
C3 C4 C5 C6 -90.5(2) . . . . ?
C3 C4 C5 Rh1 -10.1(2) . . . . ?
C2 Rh1 C5 C6 113.81(13) . . . . ?
N1 Rh1 C5 C6 -87.64(12) . . . . ?
C1 Rh1 C5 C6 76.40(13) . . . . ?
C2 Rh1 C5 C4 -8.02(13) . . . . ?
N1 Rh1 C5 C4 150.52(13) . . . . ?
C1 Rh1 C5 C4 -45.44(14) . . . . ?
C6 Rh1 C5 C4 -121.84(19) . . . . ?
C4 C5 C6 C7 0.7(3) . . . . ?
Rh1 C5 C6 C7 -101.38(19) . . . . ?
C4 C5 C6 Rh1 102.13(17) . . . . ?
C15 Rh1 C6 C5 179.28(12) . . . . ?
C2 Rh1 C6 C5 -65.37(13) . . . . ?
N1 Rh1 C6 C5 94.58(12) . . . . ?
C1 Rh1 C6 C5 -99.86(13) . . . . ?
C15 Rh1 C6 C7 -57.7(2) . . . . ?
C2 Rh1 C6 C7 57.65(16) . . . . ?
N1 Rh1 C6 C7 -142.40(15) . . . . ?
C1 Rh1 C6 C7 23.15(15) . . . . ?
C5 Rh1 C6 C7 123.0(2) . . . . ?
C5 C6 C7 C8 44.3(3) . . . . ?
Rh1 C6 C7 C8 -38.5(2) . . . . ?
C6 C7 C8 C1 35.4(3) . . . . ?
C2 C1 C8 C7 -96.0(2) . . . . ?
Rh1 C1 C8 C7 -14.4(2) . . . . ?
N2 N1 C9 C10 -2.44(17) . . . . ?
Rh1 N1 C9 C10 174.07(12) . . . . ?
N2 N1 C9 C16 173.89(15) . . . . ?
Rh1 N1 C9 C16 -9.6(3) . . . . ?
N1 C9 C10 C11 2.02(19) . . . . ?
C16 C9 C10 C11 -174.16(16) . . . . ?
N1 N2 C11 C10 -0.81(19) . . . . ?
C12 N2 C11 C10 -171.71(15) . . . . ?
N1 N2 C11 C22 -177.18(15) . . . . ?
C12 N2 C11 C22 11.9(3) . . . . ?
C9 C10 C11 N2 -0.71(18) . . . . ?
C9 C10 C11 C22 175.45(17) . . . . ?
C11 N2 C12 N3 -129.12(17) . . . . ?
N1 N2 C12 N3 60.51(18) . . . . ?
C15 N3 C12 N2 -61.54(19) . . . . ?
C13 N3 C12 N2 117.98(17) . . . . ?
C15 N3 C13 C14 -0.55(19) . . . . ?
C12 N3 C13 C14 179.90(15) . . . . ?
N3 C13 C14 N4 0.60(19) . . . . ?
C15 N4 C14 C13 -0.5(2) . . . . ?
C28 N4 C14 C13 180.00(15) . . . . ?
C13 N3 C15 N4 0.24(18) . . . . ?
C12 N3 C15 N4 179.82(14) . . . . ?
C13 N3 C15 Rh1 -178.48(11) . . . . ?
C12 N3 C15 Rh1 1.1(2) . . . . ?
C14 N4 C15 N3 0.14(18) . . . . ?
C28 N4 C15 N3 179.63(15) . . . . ?
C14 N4 C15 Rh1 178.45(14) . . . . ?
C28 N4 C15 Rh1 -2.1(3) . . . . ?
C2 Rh1 C15 N3 -161.70(12) . . . . ?
N1 Rh1 C15 N3 40.08(12) . . . . ?
C1 Rh1 C15 N3 -123.76(13) . . . . ?
C6 Rh1 C15 N3 -46.4(2) . . . . ?
C2 Rh1 C15 N4 20.17(19) . . . . ?
N1 Rh1 C15 N4 -138.05(18) . . . . ?
C1 Rh1 C15 N4 58.11(18) . . . . ?
C6 Rh1 C15 N4 135.48(18) . . . . ?
N1 C9 C16 C17 -46.5(2) . . . . ?
C10 C9 C16 C17 129.22(19) . . . . ?
N1 C9 C16 C21 133.56(18) . . . . ?
C10 C9 C16 C21 -50.7(2) . . . . ?
C21 C16 C17 C18 -3.1(3) . . . . ?
C9 C16 C17 C18 176.94(18) . . . . ?
C16 C17 C18 C19 1.6(3) . . . . ?
C17 C18 C19 C20 0.3(4) . . . . ?
C18 C19 C20 C21 -0.6(3) . . . . ?
C19 C20 C21 C16 -1.0(3) . . . . ?
C17 C16 C21 C20 2.8(3) . . . . ?
C9 C16 C21 C20 -177.23(18) . . . . ?
N2 C11 C22 C27 72.8(2) . . . . ?
C10 C11 C22 C27 -102.8(2) . . . . ?
N2 C11 C22 C23 -114.35(19) . . . . ?
C10 C11 C22 C23 70.1(2) . . . . ?
C27 C22 C23 C24 -0.3(3) . . . . ?
C11 C22 C23 C24 -173.24(16) . . . . ?
C22 C23 C24 C25 0.5(3) . . . . ?
C23 C24 C25 C26 -0.2(3) . . . . ?
C24 C25 C26 C27 -0.3(3) . . . . ?
C23 C22 C27 C26 -0.2(3) . . . . ?
C11 C22 C27 C26 172.70(18) . . . . ?
C25 C26 C27 C22 0.5(3) . . . . ?
C15 N4 C28 C29 71.7(2) . . . . ?
C14 N4 C28 C29 -108.88(19) . . . . ?
C15 N4 C28 C35 -108.95(19) . . . . ?
C14 N4 C28 C35 70.5(2) . . . . ?
C35 C28 C29 C31 0.1(2) . . . . ?
N4 C28 C29 C31 179.48(15) . . . . ?
C35 C28 C29 C30 177.87(16) . . . . ?
N4 C28 C29 C30 -2.8(2) . . . . ?
C28 C29 C31 C32 -1.3(3) . . . . ?
C30 C29 C31 C32 -179.05(17) . . . . ?
C29 C31 C32 C34 1.3(3) . . . . ?
C29 C31 C32 C33 179.57(18) . . . . ?
C31 C32 C34 C35 -0.1(3) . . . . ?
C33 C32 C34 C35 -178.38(18) . . . . ?
C32 C34 C35 C28 -1.0(3) . . . . ?
C32 C34 C35 C36 177.78(17) . . . . ?
C29 C28 C35 C34 1.0(3) . . . . ?
N4 C28 C35 C34 -178.39(15) . . . . ?
C29 C28 C35 C36 -177.79(17) . . . . ?
N4 C28 C35 C36 2.9(2) . . . . ?
C43 B1 C37 C38 142.66(17) . . . . ?
C49 B1 C37 C38 -96.68(19) . . . . ?
C55 B1 C37 C38 20.5(2) . . . . ?
C43 B1 C37 C42 -42.9(2) . . . . ?
C49 B1 C37 C42 77.80(19) . . . . ?
C55 B1 C37 C42 -165.04(16) . . . . ?
C42 C37 C38 C39 -1.9(3) . . . . ?
B1 C37 C38 C39 172.74(16) . . . . ?
C37 C38 C39 C40 -0.1(3) . . . . ?
C38 C39 C40 C41 1.8(3) . . . . ?
C39 C40 C41 C42 -1.2(3) . . . . ?
C40 C41 C42 C37 -1.1(3) . . . . ?
C38 C37 C42 C41 2.6(3) . . . . ?
B1 C37 C42 C41 -172.52(17) . . . . ?
C49 B1 C43 C48 0.5(2) . . . . ?
C55 B1 C43 C48 -117.90(18) . . . . ?
C37 B1 C43 C48 119.05(18) . . . . ?
C49 B1 C43 C44 -177.67(15) . . . . ?
C55 B1 C43 C44 64.0(2) . . . . ?
C37 B1 C43 C44 -59.1(2) . . . . ?
C48 C43 C44 C45 1.5(3) . . . . ?
B1 C43 C44 C45 179.84(16) . . . . ?
C43 C44 C45 C46 -0.8(3) . . . . ?
C44 C45 C46 C47 -0.1(3) . . . . ?
C45 C46 C47 C48 0.2(3) . . . . ?
C46 C47 C48 C43 0.7(3) . . . . ?
C44 C43 C48 C47 -1.4(2) . . . . ?
B1 C43 C48 C47 -179.68(16) . . . . ?
C43 B1 C49 C54 122.98(17) . . . . ?
C55 B1 C49 C54 -115.92(18) . . . . ?
C37 B1 C49 C54 5.1(2) . . . . ?
C43 B1 C49 C50 -58.9(2) . . . . ?
C55 B1 C49 C50 62.18(19) . . . . ?
C37 B1 C49 C50 -176.85(15) . . . . ?
C54 C49 C50 C51 -3.0(2) . . . . ?
B1 C49 C50 C51 178.73(16) . . . . ?
C49 C50 C51 C52 2.7(3) . . . . ?
C50 C51 C52 C53 -0.3(3) . . . . ?
C51 C52 C53 C54 -1.5(3) . . . . ?
C52 C53 C54 C49 1.1(3) . . . . ?
C50 C49 C54 C53 1.1(3) . . . . ?
B1 C49 C54 C53 179.32(16) . . . . ?
C43 B1 C55 C60 -4.2(2) . . . . ?
C49 B1 C55 C60 -125.72(17) . . . . ?
C37 B1 C55 C60 115.90(18) . . . . ?
C43 B1 C55 C56 174.95(15) . . . . ?
C49 B1 C55 C56 53.4(2) . . . . ?
C37 B1 C55 C56 -65.0(2) . . . . ?
C60 C55 C56 C57 -2.6(3) . . . . ?
B1 C55 C56 C57 178.17(17) . . . . ?
C55 C56 C57 C58 1.9(3) . . . . ?
C56 C57 C58 C59 0.1(3) . . . . ?
C57 C58 C59 C60 -1.2(3) . . . . ?
C58 C59 C60 C55 0.4(3) . . . . ?
C56 C55 C60 C59 1.5(3) . . . . ?
B1 C55 C60 C59 -179.38(17) . . . . ?
