#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/72/4317217.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_4317217
loop_
_publ_author_name
'Riccardo Pettinari'
'Claudio Pettinari'
'Fabio Marchetti'
'Roberto Gobetto'
'Carlo Nervi'
'Michele R. Chierotti'
'Eric J. Chan'
'Brian W. Skelton'
'Allan H. White'
_publ_contact_author_address
;
   Department of Chemistry
   University of Western Australia
   35 Stirling Highway
   Crawley
   Western Australia 6009
   Australia
;
_publ_contact_author_email       bws@crystal.uwa.edu.au
_publ_contact_author_fax         (+61)_08_6488_1118
_publ_contact_author_name        'Skelton, B. W.'
_publ_contact_author_phone       (+61)_08_6488_7107
_publ_section_title
;
 Solid-State 15N CPMAS NMR and Computational Analysis of Ligand Hapticity
 in Rhodium(η-diene) Poly(pyrazolyl)borate Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11205
_journal_page_last               11215
_journal_paper_doi               10.1021/ic101830e
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C32 H34 B1 N6 Rh1, 2 (C4 H8 O)'
_chemical_formula_sum            'C40 H50 B N6 O2 Rh'
_chemical_formula_weight         760.58
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2008-03-18T16:24:46-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 112.074(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.341(5)
_cell_length_b                   23.010(4)
_cell_length_c                   11.700(2)
_cell_measurement_reflns_used    7822
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.32
_cell_volume                     7320(2)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_data_reduction        'Siemens SAINT'
_computing_molecular_graphics    xtal
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    xtal
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  .094
_diffrn_reflns_av_unetI/netI     0.081
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6449
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1.16
_exptl_absorpt_coefficient_mu    0.51
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  .73
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.38
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             3184
_exptl_crystal_size_max          .36
_exptl_crystal_size_mid          .28
_exptl_crystal_size_min          .17
_refine_diff_density_max         3.229
_refine_diff_density_min         -0.968
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         6449
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.176
_refine_ls_R_factor_all          0.1126
_refine_ls_R_factor_gt           0.0711
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1273P)²+5.3934P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1947
_refine_ls_wR_factor_ref         0.2235
_reflns_number_gt                4492
_reflns_number_total             6449
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ic101830e_si_006.cif
_cod_data_source_block           cprh59
_cod_original_sg_symbol_Hall     -c_2yc
_cod_original_formula_sum        'C40 H50 B1 N6 O2 Rh'
_cod_database_code               4317217
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Rh Rh 0.693226(17) 0.139086(19) 0.48345(4) 0.0295(2) Uani 1 1 d . . .
N11 N 0.65354(18) 0.2419(2) 0.5950(5) 0.0325(11) Uani 1 1 d . . .
N12 N 0.69370(17) 0.2066(2) 0.6231(4) 0.0309(11) Uani 1 1 d . . .
C13 C 0.7262(2) 0.2228(2) 0.7330(5) 0.0330(14) Uani 1 1 d . . .
H13 H 0.7575 0.2053 0.7738 0.04 Uiso 1 1 calc R . .
C14 C 0.7076(2) 0.2693(2) 0.7799(5) 0.0322(13) Uani 1 1 d . . .
C15 C 0.7254(2) 0.3036(3) 0.8885(6) 0.0357(14) Uani 1 1 d . . .
H15 H 0.7569 0.2965 0.9503 0.043 Uiso 1 1 calc R . .
C16 C 0.6958(3) 0.3479(3) 0.9024(6) 0.0405(16) Uani 1 1 d . . .
C161 C 0.7127(4) 0.3851(3) 1.0146(7) 0.061(2) Uani 1 1 d . . .
H16A H 0.6907 0.3799 1.0594 0.091 Uiso 1 1 calc R . .
H16B H 0.7124 0.4259 0.9904 0.091 Uiso 1 1 calc R . .
H16C H 0.7463 0.374 1.0678 0.091 Uiso 1 1 calc R . .
C17 C 0.6493(3) 0.3572(3) 0.8103(6) 0.0422(16) Uani 1 1 d . . .
H17 H 0.6297 0.3877 0.8222 0.051 Uiso 1 1 calc R . .
C18 C 0.6607(2) 0.2799(2) 0.6895(5) 0.0311(13) Uani 1 1 d . . .
C19 C 0.6303(3) 0.3250(3) 0.7039(6) 0.0413(16) Uani 1 1 d . . .
H19 H 0.5986 0.3325 0.6433 0.05 Uiso 1 1 calc R . .
N21 N 0.59084(18) 0.1704(2) 0.4655(5) 0.0332(12) Uani 1 1 d . . .
N22 N 0.62071(19) 0.1253(2) 0.4634(5) 0.0319(12) Uani 1 1 d . . .
C23 C 0.5923(2) 0.0764(3) 0.4406(5) 0.0355(14) Uani 1 1 d . . .
H23 H 0.6038 0.0384 0.4345 0.043 Uiso 1 1 calc R . .
C24 C 0.5443(2) 0.0898(3) 0.4274(5) 0.0332(13) Uani 1 1 d . . .
C25 C 0.5004(2) 0.0582(3) 0.4038(5) 0.0341(14) Uani 1 1 d . . .
H25 H 0.4998 0.0173 0.3922 0.041 Uiso 1 1 calc R . .
C26 C 0.4589(2) 0.0868(3) 0.3978(5) 0.0366(14) Uani 1 1 d . . .
C261 C 0.4110(2) 0.0558(3) 0.3751(6) 0.0439(16) Uani 1 1 d . . .
H26A H 0.4125 0.0165 0.3443 0.066 Uiso 1 1 calc R . .
H26B H 0.384 0.0773 0.3139 0.066 Uiso 1 1 calc R . .
H26C H 0.4054 0.0533 0.4525 0.066 Uiso 1 1 calc R . .
C27 C 0.4598(3) 0.1488(3) 0.4138(6) 0.0427(16) Uani 1 1 d . . .
H27 H 0.4305 0.1682 0.4089 0.051 Uiso 1 1 calc R . .
C28 C 0.5020(2) 0.1809(3) 0.4361(6) 0.0416(16) Uani 1 1 d . . .
H28 H 0.5025 0.2219 0.4468 0.05 Uiso 1 1 calc R . .
C29 C 0.5444(2) 0.1496(3) 0.4424(5) 0.0312(13) Uani 1 1 d . . .
N31 N 0.62447(18) 0.24458(19) 0.3650(5) 0.0323(11) Uani 1 1 d . . .
N32 N 0.65906(17) 0.2105(2) 0.3473(4) 0.0315(11) Uani 1 1 d . . .
C33 C 0.6590(2) 0.2235(2) 0.2361(5) 0.0316(13) Uani 1 1 d . . .
H33 H 0.6804 0.2062 0.2016 0.038 Uiso 1 1 calc R . .
C34 C 0.6236(2) 0.2661(3) 0.1760(6) 0.0327(13) Uani 1 1 d . . .
C35 C 0.6051(2) 0.2924(3) 0.0613(6) 0.0425(16) Uani 1 1 d . . .
H35 H 0.6194 0.2847 0.0023 0.051 Uiso 1 1 calc R . .
C36 C 0.5658(2) 0.3299(3) 0.0331(6) 0.0495(18) Uani 1 1 d . . .
C361 C 0.5411(4) 0.3555(4) -0.0966(8) 0.083(3) Uani 1 1 d . . .
H36A H 0.5563 0.3929 -0.101 0.124 Uiso 1 1 calc R . .
H36B H 0.506 0.3612 -0.1147 0.124 Uiso 1 1 calc R . .
H36C H 0.5452 0.3287 -0.1571 0.124 Uiso 1 1 calc R . .
C37 C 0.5455(3) 0.3425(3) 0.1217(7) 0.0493(18) Uani 1 1 d . . .
H37 H 0.5186 0.3689 0.1009 0.059 Uiso 1 1 calc R . .
C38 C 0.5628(2) 0.3183(3) 0.2356(6) 0.0379(15) Uani 1 1 d . . .
H38 H 0.549 0.3279 0.2948 0.045 Uiso 1 1 calc R . .
C39 C 0.6019(2) 0.2786(3) 0.2631(5) 0.0329(13) Uani 1 1 d . . .
B1 B 0.6096(2) 0.2333(3) 0.4753(6) 0.0308(15) Uani 1 1 d . . .
H1B H 0.5827 0.2607 0.4724 0.037 Uiso 1 1 calc R . .
C1 C 0.7716(2) 0.1467(3) 0.5503(7) 0.0412(17) Uani 1 1 d . . .
H1 H 0.7659 0.1793 0.5928 0.049 Uiso 1 1 calc R . .
C2 C 0.7540(2) 0.1502(3) 0.4270(7) 0.0406(16) Uani 1 1 d . . .
H2 H 0.7394 0.1859 0.391 0.049 Uiso 1 1 calc R . .
C3 C 0.7554(3) 0.1024(3) 0.3407(7) 0.0525(19) Uani 1 1 d . . .
H3A H 0.7896 0.0973 0.3457 0.063 Uiso 1 1 calc R . .
H3B H 0.7349 0.1137 0.255 0.063 Uiso 1 1 calc R . .
C4 C 0.7369(2) 0.0455(3) 0.3708(7) 0.0434(16) Uani 1 1 d . . .
H4A H 0.7651 0.023 0.4273 0.052 Uiso 1 1 calc R . .
H4B H 0.7217 0.0227 0.294 0.052 Uiso 1 1 calc R . .
C5 C 0.6997(2) 0.0537(2) 0.4303(6) 0.0333(14) Uani 1 1 d . . .
H5 H 0.6659 0.0563 0.3781 0.04 Uiso 1 1 calc R . .
C6 C 0.7123(2) 0.0579(2) 0.5612(6) 0.0354(14) Uani 1 1 d . . .
H6 H 0.6865 0.063 0.5907 0.043 Uiso 1 1 calc R . .
C7 C 0.7651(2) 0.0547(3) 0.6554(6) 0.0431(16) Uani 1 1 d . . .
H7A H 0.7651 0.0629 0.7384 0.052 Uiso 1 1 calc R . .
H7B H 0.7776 0.0147 0.6563 0.052 Uiso 1 1 calc R . .
C8 C 0.7995(2) 0.0969(3) 0.6287(6) 0.0454(16) Uani 1 1 d . . .
H8A H 0.8236 0.1122 0.7074 0.054 Uiso 1 1 calc R . .
H8B H 0.818 0.0763 0.5856 0.054 Uiso 1 1 calc R . .
O101 O 0.6057(3) 0.0631(3) 0.8302(8) 0.104(2) Uani 1 1 d . . .
C102 C 0.6464(4) 0.1011(5) 0.8440(15) 0.125(5) Uani 1 1 d . . .
H10A H 0.6512 0.1045 0.7649 0.15 Uiso 1 1 calc R . .
H10B H 0.677 0.0856 0.9071 0.15 Uiso 1 1 calc R . .
C103 C 0.6348(4) 0.1575(4) 0.8818(11) 0.093(3) Uani 1 1 d . . .
H10C H 0.6544 0.1889 0.8645 0.112 Uiso 1 1 calc R . .
H10D H 0.64 0.1581 0.9705 0.112 Uiso 1 1 calc R . .
C104 C 0.5796(4) 0.1627(4) 0.7990(9) 0.076(3) Uani 1 1 d . . .
H10E H 0.5612 0.1842 0.8413 0.092 Uiso 1 1 calc R . .
H10F H 0.5749 0.1823 0.7201 0.092 Uiso 1 1 calc R . .
C105 C 0.5637(4) 0.1001(5) 0.7786(9) 0.087(3) Uani 1 1 d . . .
H10G H 0.5399 0.0919 0.8181 0.105 Uiso 1 1 calc R . .
H10H H 0.5473 0.0923 0.6891 0.105 Uiso 1 1 calc R . .
O201 O 0.5526(2) 0.4356(3) 0.5351(8) 0.098(2) Uani 1 1 d . . .
C202 C 0.5820(5) 0.4476(6) 0.4659(12) 0.120(5) Uani 1 1 d . . .
H20A H 0.5614 0.4608 0.3818 0.144 Uiso 1 1 calc R . .
H20B H 0.6004 0.4124 0.4594 0.144 Uiso 1 1 calc R . .
C203 C 0.6170(5) 0.4948(7) 0.535(2) 0.203(11) Uani 1 1 d . . .
H20C H 0.6514 0.482 0.5569 0.244 Uiso 1 1 calc R . .
H20D H 0.6115 0.5302 0.4835 0.244 Uiso 1 1 calc R . .
C204 C 0.6075(4) 0.5069(5) 0.6463(15) 0.140(7) Uani 1 1 d . . .
H20E H 0.6048 0.5493 0.6571 0.167 Uiso 1 1 calc R . .
H20F H 0.6342 0.4912 0.7199 0.167 Uiso 1 1 calc R . .
C205 C 0.5588(4) 0.4766(5) 0.6269(11) 0.101(4) Uani 1 1 d . . .
H20G H 0.5601 0.4576 0.704 0.121 Uiso 1 1 calc R . .
H20H H 0.5314 0.5049 0.6008 0.121 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 0 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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
C6 Rh N22 90.5(2) . . ?
C6 Rh C5 40.5(2) . . ?
N22 Rh C5 91.5(2) . . ?
C6 Rh C2 97.1(2) . . ?
N22 Rh C2 157.3(2) . . ?
C5 Rh C2 80.8(2) . . ?
C6 Rh C1 80.6(2) . . ?
N22 Rh C1 165.7(2) . . ?
C5 Rh C1 88.9(2) . . ?
C2 Rh C1 36.5(3) . . ?
C6 Rh N32 162.0(2) . . ?
N22 Rh N32 82.34(18) . . ?
C5 Rh N32 122.9(2) . . ?
C2 Rh N32 84.0(2) . . ?
C1 Rh N32 109.3(2) . . ?
C6 Rh N12 112.3(2) . . ?
N22 Rh N12 85.07(18) . . ?
C5 Rh N12 152.6(2) . . ?
C2 Rh N12 111.3(2) . . ?
C1 Rh N12 88.0(2) . . ?
N32 Rh N12 83.64(17) . . ?
C18 N11 N12 109.3(5) . . ?
C18 N11 B1 130.7(5) . . ?
N12 N11 B1 120.0(5) . . ?
C13 N12 N11 107.8(5) . . ?
C13 N12 Rh 134.4(4) . . ?
N11 N12 Rh 117.8(4) . . ?
N12 C13 C14 110.3(5) . . ?
N12 C13 H13 124.8 . . ?
C14 C13 H13 124.8 . . ?
C13 C14 C18 104.6(5) . . ?
C13 C14 C15 135.0(6) . . ?
C18 C14 C15 120.3(5) . . ?
C16 C15 C14 118.5(6) . . ?
C16 C15 H15 120.8 . . ?
C14 C15 H15 120.8 . . ?
C15 C16 C17 119.5(6) . . ?
C15 C16 C161 120.6(7) . . ?
C17 C16 C161 119.8(6) . . ?
C16 C161 H16A 109.5 . . ?
C16 C161 H16B 109.5 . . ?
H16A C161 H16B 109.5 . . ?
C16 C161 H16C 109.5 . . ?
H16A C161 H16C 109.5 . . ?
H16B C161 H16C 109.5 . . ?
C19 C17 C16 124.2(6) . . ?
C19 C17 H17 117.9 . . ?
C16 C17 H17 117.9 . . ?
N11 C18 C14 108.0(5) . . ?
N11 C18 C19 130.8(6) . . ?
C14 C18 C19 121.2(6) . . ?
C17 C19 C18 116.2(6) . . ?
C17 C19 H19 121.9 . . ?
C18 C19 H19 121.9 . . ?
N22 N21 C29 109.1(5) . . ?
N22 N21 B1 120.2(5) . . ?
C29 N21 B1 130.2(5) . . ?
C23 N22 N21 106.4(5) . . ?
C23 N22 Rh 132.3(4) . . ?
N21 N22 Rh 121.3(4) . . ?
N22 C23 C24 111.0(5) . . ?
N22 C23 H23 124.5 . . ?
C24 C23 H23 124.5 . . ?
C29 C24 C23 104.5(5) . . ?
C29 C24 C25 119.7(6) . . ?
C23 C24 C25 135.9(6) . . ?
C26 C25 C24 119.5(6) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C25 C26 C27 120.0(6) . . ?
C25 C26 C261 122.4(6) . . ?
C27 C26 C261 117.6(6) . . ?
C26 C261 H26A 109.5 . . ?
C26 C261 H26B 109.5 . . ?
H26A C261 H26B 109.5 . . ?
C26 C261 H26C 109.5 . . ?
H26A C261 H26C 109.5 . . ?
H26B C261 H26C 109.5 . . ?
C28 C27 C26 121.8(6) . . ?
C28 C27 H27 119.1 . . ?
C26 C27 H27 119.1 . . ?
C27 C28 C29 116.5(6) . . ?
C27 C28 H28 121.8 . . ?
C29 C28 H28 121.8 . . ?
N21 C29 C24 109.1(5) . . ?
N21 C29 C28 128.3(6) . . ?
C24 C29 C28 122.5(6) . . ?
N32 N31 C39 110.0(5) . . ?
N32 N31 B1 119.7(4) . . ?
C39 N31 B1 129.1(5) . . ?
C33 N32 N31 107.0(5) . . ?
C33 N32 Rh 133.8(4) . . ?
N31 N32 Rh 118.3(3) . . ?
N32 C33 C34 111.9(5) . . ?
N32 C33 H33 124.1 . . ?
C34 C33 H33 124.1 . . ?
C35 C34 C33 137.4(6) . . ?
C35 C34 C39 119.2(6) . . ?
C33 C34 C39 103.2(5) . . ?
C36 C35 C34 119.7(6) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C35 C36 C37 120.0(6) . . ?
C35 C36 C361 121.3(7) . . ?
C37 C36 C361 118.5(7) . . ?
C36 C361 H36A 109.5 . . ?
C36 C361 H36B 109.5 . . ?
H36A C361 H36B 109.5 . . ?
C36 C361 H36C 109.5 . . ?
H36A C361 H36C 109.5 . . ?
H36B C361 H36C 109.5 . . ?
C38 C37 C36 122.3(7) . . ?
C38 C37 H37 118.8 . . ?
C36 C37 H37 118.8 . . ?
C37 C38 C39 117.6(6) . . ?
C37 C38 H38 121.2 . . ?
C39 C38 H38 121.2 . . ?
N31 C39 C38 131.1(6) . . ?
N31 C39 C34 107.9(5) . . ?
C38 C39 C34 121.0(6) . . ?
N11 B1 N31 110.0(5) . . ?
N11 B1 N21 110.4(5) . . ?
N31 B1 N21 107.7(5) . . ?
N11 B1 H1B 109.6 . . ?
N31 B1 H1B 109.6 . . ?
N21 B1 H1B 109.6 . . ?
C2 C1 C8 127.1(6) . . ?
C2 C1 Rh 71.6(4) . . ?
C8 C1 Rh 115.1(4) . . ?
C2 C1 H1 116.4 . . ?
C8 C1 H1 116.4 . . ?
Rh C1 H1 82.9 . . ?
C1 C2 C3 125.7(6) . . ?
C1 C2 Rh 71.9(4) . . ?
C3 C2 Rh 110.9(4) . . ?
C1 C2 H2 117.2 . . ?
C3 C2 H2 117.2 . . ?
Rh C2 H2 87.1 . . ?
C2 C3 C4 112.0(6) . . ?
C2 C3 H3A 109.2 . . ?
C4 C3 H3A 109.2 . . ?
C2 C3 H3B 109.2 . . ?
C4 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
C3 C4 C5 112.7(5) . . ?
C3 C4 H4A 109.1 . . ?
C5 C4 H4A 109.1 . . ?
C3 C4 H4B 109.1 . . ?
C5 C4 H4B 109.1 . . ?
H4A C4 H4B 107.8 . . ?
C6 C5 C4 123.8(6) . . ?
C6 C5 Rh 68.6(3) . . ?
C4 C5 Rh 114.6(4) . . ?
C6 C5 H5 118.1 . . ?
C4 C5 H5 118.1 . . ?
Rh C5 H5 86.8 . . ?
C5 C6 C7 123.5(6) . . ?
C5 C6 Rh 70.8(3) . . ?
C7 C6 Rh 113.4(4) . . ?
C5 C6 H6 118.3 . . ?
C7 C6 H6 118.3 . . ?
Rh C6 H6 85.8 . . ?
C8 C7 C6 113.1(5) . . ?
C8 C7 H7A 109 . . ?
C6 C7 H7A 109 . . ?
C8 C7 H7B 109 . . ?
C6 C7 H7B 109 . . ?
H7A C7 H7B 107.8 . . ?
C1 C8 C7 111.2(5) . . ?
C1 C8 H8A 109.4 . . ?
C7 C8 H8A 109.4 . . ?
C1 C8 H8B 109.4 . . ?
C7 C8 H8B 109.4 . . ?
H8A C8 H8B 108 . . ?
C105 O101 C102 103.4(8) . . ?
O101 C102 C103 107.4(8) . . ?
O101 C102 H10A 110.2 . . ?
C103 C102 H10A 110.2 . . ?
O101 C102 H10B 110.2 . . ?
C103 C102 H10B 110.2 . . ?
H10A C102 H10B 108.5 . . ?
C102 C103 C104 100.8(9) . . ?
C102 C103 H10C 111.6 . . ?
C104 C103 H10C 111.6 . . ?
C102 C103 H10D 111.6 . . ?
C104 C103 H10D 111.6 . . ?
H10C C103 H10D 109.4 . . ?
C105 C104 C103 102.4(8) . . ?
C105 C104 H10E 111.3 . . ?
C103 C104 H10E 111.3 . . ?
C105 C104 H10F 111.3 . . ?
C103 C104 H10F 111.3 . . ?
H10E C104 H10F 109.2 . . ?
O101 C105 C104 109.7(8) . . ?
O101 C105 H10G 109.7 . . ?
C104 C105 H10G 109.7 . . ?
O101 C105 H10H 109.7 . . ?
C104 C105 H10H 109.7 . . ?
H10G C105 H10H 108.2 . . ?
C205 O201 C202 112.3(8) . . ?
O201 C202 C203 105.8(11) . . ?
O201 C202 H20A 110.6 . . ?
C203 C202 H20A 110.6 . . ?
O201 C202 H20B 110.6 . . ?
C203 C202 H20B 110.6 . . ?
H20A C202 H20B 108.7 . . ?
C204 C203 C202 107.3(12) . . ?
C204 C203 H20C 110.2 . . ?
C202 C203 H20C 110.2 . . ?
C204 C203 H20D 110.2 . . ?
C202 C203 H20D 110.2 . . ?
H20C C203 H20D 108.5 . . ?
C203 C204 C205 105.2(11) . . ?
C203 C204 H20E 110.7 . . ?
C205 C204 H20E 110.7 . . ?
C203 C204 H20F 110.7 . . ?
C205 C204 H20F 110.7 . . ?
H20E C204 H20F 108.8 . . ?
O201 C205 C204 105.6(10) . . ?
O201 C205 H20G 110.6 . . ?
C204 C205 H20G 110.6 . . ?
O201 C205 H20H 110.6 . . ?
C204 C205 H20H 110.6 . . ?
H20G C205 H20H 108.8 . . ?
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
Rh C6 2.060(6) . ?
Rh N22 2.076(5) . ?
Rh C5 2.090(6) . ?
Rh C2 2.138(6) . ?
Rh C1 2.141(7) . ?
Rh N32 2.245(5) . ?
Rh N12 2.252(5) . ?
N11 C18 1.362(7) . ?
N11 N12 1.366(6) . ?
N11 B1 1.519(8) . ?
N12 C13 1.334(7) . ?
C13 C14 1.403(8) . ?
C13 H13 0.95 . ?
C14 C18 1.405(8) . ?
C14 C15 1.419(8) . ?
C15 C16 1.388(9) . ?
C15 H15 0.95 . ?
C16 C17 1.400(10) . ?
C16 C161 1.488(10) . ?
C161 H16A 0.98 . ?
C161 H16B 0.98 . ?
C161 H16C 0.98 . ?
C17 C19 1.374(9) . ?
C17 H17 0.95 . ?
C18 C19 1.419(8) . ?
C19 H19 0.95 . ?
N21 N22 1.365(6) . ?
N21 C29 1.372(8) . ?
N21 B1 1.536(8) . ?
N22 C23 1.364(8) . ?
C23 C24 1.394(8) . ?
C23 H23 0.95 . ?
C24 C29 1.386(8) . ?
C24 C25 1.413(8) . ?
C25 C26 1.362(9) . ?
C25 H25 0.95 . ?
C26 C27 1.438(9) . ?
C26 C261 1.507(8) . ?
C261 H26A 0.98 . ?
C261 H26B 0.98 . ?
C261 H26C 0.98 . ?
C27 C28 1.380(9) . ?
C27 H27 0.95 . ?
C28 C29 1.416(8) . ?
C28 H28 0.95 . ?
N31 N32 1.359(6) . ?
N31 C39 1.371(7) . ?
N31 B1 1.532(8) . ?
N32 C33 1.335(7) . ?
C33 C34 1.409(8) . ?
C33 H33 0.95 . ?
C34 C35 1.383(8) . ?
C34 C39 1.422(8) . ?
C35 C36 1.377(10) . ?
C35 H35 0.95 . ?
C36 C37 1.408(10) . ?
C36 C361 1.532(10) . ?
C361 H36A 0.98 . ?
C361 H36B 0.98 . ?
C361 H36C 0.98 . ?
C37 C38 1.354(9) . ?
C37 H37 0.95 . ?
C38 C39 1.406(8) . ?
C38 H38 0.95 . ?
B1 H1B 1 . ?
C1 C2 1.339(10) . ?
C1 C8 1.503(9) . ?
C1 H1 0.95 . ?
C2 C3 1.503(10) . ?
C2 H2 0.95 . ?
C3 C4 1.508(9) . ?
C3 H3A 0.99 . ?
C3 H3B 0.99 . ?
C4 C5 1.511(8) . ?
C4 H4A 0.99 . ?
C4 H4B 0.99 . ?
C5 C6 1.437(9) . ?
C5 H5 0.95 . ?
C6 C7 1.528(9) . ?
C6 H6 0.95 . ?
C7 C8 1.517(9) . ?
C7 H7A 0.99 . ?
C7 H7B 0.99 . ?
C8 H8A 0.99 . ?
C8 H8B 0.99 . ?
O101 C105 1.431(11) . ?
O101 C102 1.440(11) . ?
C102 C103 1.452(14) . ?
C102 H10A 0.99 . ?
C102 H10B 0.99 . ?
C103 C104 1.548(13) . ?
C103 H10C 0.99 . ?
C103 H10D 0.99 . ?
C104 C105 1.505(13) . ?
C104 H10E 0.99 . ?
C104 H10F 0.99 . ?
C105 H10G 0.99 . ?
C105 H10H 0.99 . ?
O201 C205 1.389(12) . ?
O201 C202 1.416(11) . ?
C202 C203 1.504(18) . ?
C202 H20A 0.99 . ?
C202 H20B 0.99 . ?
C203 C204 1.46(2) . ?
C203 H20C 0.99 . ?
C203 H20D 0.99 . ?
C204 C205 1.527(15) . ?
C204 H20E 0.99 . ?
C204 H20F 0.99 . ?
C205 H20G 0.99 . ?
C205 H20H 0.99 . ?
