#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:04:53 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178767 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/21/4102106.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_4102106
loop_
_publ_author_name
'Satoshi Takamizawa'
'Ei-ichi Nataka'
'Takamasa Akatsuka'
'Ryosuke Miyake'
'Yoshiki Kakizaki'
'Hirotoshi Takeuchi'
'Goro Maruta'
'Sadamu Takeda'
_publ_section_title
;
 Crystal Transformation and Host Molecular Motions in CO2 Adsorption
 Process of a Metal Benzoate Pyrazine (MII= Rh, Cu)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3783
_journal_page_last               3792
_journal_paper_doi               10.1021/ja9091598
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C33 H26 N2 O8 Rh2'
_chemical_formula_weight         784.38
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                79.896(7)
_cell_angle_beta                 80.852(7)
_cell_angle_gamma                87.276(7)
_cell_formula_units_Z            2
_cell_length_a                   10.463(3)
_cell_length_b                   10.502(3)
_cell_length_c                   15.753(5)
_cell_measurement_temperature    298
_cell_volume                     1682.1(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  '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  0.0260
_diffrn_reflns_av_sigmaI/netI    0.0564
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9750
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    1.031
_exptl_absorpt_correction_T_max  0.9797
_exptl_absorpt_correction_T_min  0.7472
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS; sheldrick, 1996
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       8.366
_exptl_crystal_F_000             782
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.915
_refine_diff_density_min         -0.679
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         5938
_refine_ls_number_restraints     540
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0540
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0707P)²+1.1853P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1236
_refine_ls_wR_factor_ref         0.1392
_reflns_number_gt                4278
_reflns_number_total             5938
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja9091598_si_001_07.cif
_cod_data_source_block           308251_2a_298K
_cod_database_code               4102106
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5993(6) 0.2941(7) 0.4397(4) 0.0463(13) Uani 1 1 d U . .
C2 C 0.6561(7) 0.1797(7) 0.4051(4) 0.0495(14) Uani 1 1 d U . .
C3 C 0.6569(7) 0.0604(7) 0.4583(5) 0.0592(16) Uani 1 1 d U . .
H3 H 0.6164 0.0516 0.5159 0.071 Uiso 1 1 calc R . .
C4 C 0.7162(8) -0.0451(8) 0.4278(5) 0.0678(17) Uani 1 1 d U . .
H4 H 0.7159 -0.1250 0.4643 0.081 Uiso 1 1 calc R . .
C5 C 0.7756(8) -0.0318(8) 0.3432(5) 0.0698(18) Uani 1 1 d U . .
H5 H 0.8199 -0.1021 0.3230 0.084 Uiso 1 1 calc R . .
C6 C 0.7710(8) 0.0844(8) 0.2875(6) 0.0713(18) Uani 1 1 d U . .
H6 H 0.8074 0.0913 0.2291 0.086 Uiso 1 1 calc R . .
C7 C 0.7120(7) 0.1902(8) 0.3189(5) 0.0629(17) Uani 1 1 d U . .
H7 H 0.7099 0.2693 0.2817 0.075 Uiso 1 1 calc R . .
C8 C 0.2941(8) 0.4684(8) 0.4312(5) 0.0614(15) Uani 1 1 d U . .
C9 C 0.1853(10) 0.4403(10) 0.3890(7) 0.0826(18) Uani 1 1 d U . .
C10 C 0.1915(11) 0.4811(11) 0.2992(7) 0.099(2) Uani 1 1 d U . .
H10 H 0.2601 0.5304 0.2673 0.118 Uiso 1 1 calc R . .
C11 C 0.0914(12) 0.4458(12) 0.2577(8) 0.115(2) Uani 1 1 d U . .
H11 H 0.0950 0.4708 0.1978 0.138 Uiso 1 1 calc R . .
C12 C -0.0064(13) 0.3783(12) 0.3028(9) 0.121(3) Uani 1 1 d U . .
H12 H -0.0685 0.3536 0.2730 0.145 Uiso 1 1 calc R . .
C13 C -0.0217(12) 0.3423(12) 0.3918(8) 0.116(2) Uani 1 1 d U . .
H13 H -0.0955 0.2999 0.4222 0.140 Uiso 1 1 calc R . .
C14 C 0.0813(10) 0.3725(11) 0.4377(8) 0.101(2) Uani 1 1 d U . .
H14 H 0.0767 0.3467 0.4977 0.121 Uiso 1 1 calc R . .
C15 C -0.1261(7) -0.0423(7) 0.8763(4) 0.0477(13) Uani 1 1 d U . .
C16 C -0.1935(8) -0.0693(8) 0.8075(5) 0.0604(15) Uani 1 1 d U . .
C17 C -0.1416(10) -0.0276(10) 0.7233(6) 0.086(2) Uani 1 1 d U . .
H17 H -0.0664 0.0205 0.7099 0.103 Uiso 1 1 calc R . .
C18 C -0.2034(10) -0.0580(11) 0.6561(7) 0.098(2) Uani 1 1 d U . .
H18 H -0.1691 -0.0294 0.5980 0.118 Uiso 1 1 calc R . .
C19 C -0.3154(10) -0.1306(10) 0.6763(7) 0.093(2) Uani 1 1 d U . .
H19 H -0.3580 -0.1482 0.6323 0.112 Uiso 1 1 calc R . .
C20 C -0.3607(9) -0.1744(10) 0.7597(6) 0.0813(19) Uani 1 1 d U . .
H20 H -0.4356 -0.2228 0.7743 0.098 Uiso 1 1 calc R . .
C21 C -0.2968(8) -0.1482(8) 0.8242(5) 0.0668(17) Uani 1 1 d U . .
H21 H -0.3255 -0.1861 0.8816 0.080 Uiso 1 1 calc R . .
C22 C 0.1393(7) -0.2096(6) 0.9799(4) 0.0467(13) Uani 1 1 d U . .
C23 C 0.2142(7) -0.3275(7) 0.9658(5) 0.0572(15) Uani 1 1 d U . .
C24 C 0.1637(8) -0.4479(8) 0.9998(5) 0.0670(17) Uani 1 1 d U . .
H24 H 0.0822 -0.4539 1.0337 0.080 Uiso 1 1 calc R . .
C25 C 0.2313(9) -0.5591(9) 0.9848(6) 0.0778(19) Uani 1 1 d U . .
H25 H 0.1954 -0.6394 1.0083 0.093 Uiso 1 1 calc R . .
C26 C 0.3501(9) -0.5518(10) 0.9357(6) 0.086(2) Uani 1 1 d U . .
H26 H 0.3962 -0.6270 0.9258 0.104 Uiso 1 1 calc R . .
C27 C 0.4022(10) -0.4343(10) 0.9011(6) 0.090(2) Uani 1 1 d U . .
H27 H 0.4838 -0.4295 0.8673 0.108 Uiso 1 1 calc R . .
C28 C 0.3344(9) -0.3219(9) 0.9157(6) 0.0783(19) Uani 1 1 d U . .
H28 H 0.3706 -0.2420 0.8914 0.094 Uiso 1 1 calc R . .
C29 C 0.2327(6) 0.3477(7) 0.7176(4) 0.0469(14) Uani 1 1 d U . .
H29 H 0.1930 0.4133 0.6826 0.056 Uiso 1 1 calc R . .
C30 C 0.1616(6) 0.2820(6) 0.7907(4) 0.0453(14) Uani 1 1 d U . .
H30 H 0.0747 0.3045 0.8047 0.054 Uiso 1 1 calc R . .
C31 C 0.3390(6) 0.1607(7) 0.8216(4) 0.0452(14) Uani 1 1 d U . .
C32 C 0.4121(7) 0.2262(7) 0.7466(4) 0.0481(14) Uani 1 1 d U . .
C33A C 0.4186(17) 0.0827(18) 0.8780(11) 0.060(4) Uani 0.425(10) 1 d PU . .
H33A H 0.4053 0.1103 0.9338 0.090 Uiso 0.425(10) 1 calc PR . .
H33B H 0.5080 0.0922 0.8525 0.090 Uiso 0.425(10) 1 calc PR . .
H33C H 0.3956 -0.0064 0.8853 0.090 Uiso 0.425(10) 1 calc PR . .
C33B C 0.5481(12) 0.1814(13) 0.7285(9) 0.063(3) Uani 0.575(10) 1 d PU . .
H33D H 0.6035 0.2548 0.7118 0.094 Uiso 0.575(10) 1 calc PR . .
H33E H 0.5576 0.1320 0.6819 0.094 Uiso 0.575(10) 1 calc PR . .
H33F H 0.5717 0.1282 0.7799 0.094 Uiso 0.575(10) 1 calc PR . .
N1 N 0.3595(5) 0.3201(5) 0.6948(3) 0.0459(13) Uani 1 1 d U . .
N2 N 0.2137(5) 0.1856(5) 0.8428(3) 0.0421(12) Uani 1 1 d U . .
O1 O 0.5346(4) 0.2776(4) 0.5160(3) 0.0506(12) Uani 1 1 d U . .
O2 O 0.6202(4) 0.4033(4) 0.3912(3) 0.0494(11) Uani 1 1 d U . .
O3 O 0.3816(5) 0.5402(5) 0.3854(3) 0.0603(13) Uani 1 1 d U . .
O4 O 0.2954(5) 0.4163(5) 0.5105(3) 0.0571(13) Uani 1 1 d U . .
O5 O -0.0263(4) 0.0278(5) 0.8551(3) 0.0492(11) Uani 1 1 d U . .
O6 O -0.1700(4) -0.0928(4) 0.9541(3) 0.0491(11) Uani 1 1 d U . .
O7 O 0.0362(4) -0.2218(4) 1.0352(3) 0.0483(11) Uani 1 1 d U . .
O8 O 0.1817(4) -0.1031(4) 0.9362(3) 0.0468(11) Uani 1 1 d U . .
Rh1 Rh 0.45425(5) 0.43397(5) 0.56685(3) 0.0427(2) Uani 1 1 d U . .
Rh2 Rh 0.07674(5) 0.06401(5) 0.94687(3) 0.03874(19) Uani 1 1 d U . .
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'
O O 0.0106 0.0060 '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
O2 C1 O1 124.5(6) . . ?
O2 C1 C2 117.3(6) . . ?
O1 C1 C2 118.2(6) . . ?
C7 C2 C3 118.7(7) . . ?
C7 C2 C1 120.3(6) . . ?
C3 C2 C1 120.9(6) . . ?
C4 C3 C2 121.3(7) . . ?
C5 C4 C3 119.2(8) . . ?
C4 C5 C6 120.8(8) . . ?
C7 C6 C5 119.5(8) . . ?
C6 C7 C2 120.4(7) . . ?
O3 C8 O4 124.5(8) . . ?
O3 C8 C9 117.4(8) . . ?
O4 C8 C9 118.1(8) . . ?
C14 C9 C10 121.3(11) . . ?
C14 C9 C8 119.9(9) . . ?
C10 C9 C8 118.8(9) . . ?
C9 C10 C11 118.6(11) . . ?
C12 C11 C10 120.8(13) . . ?
C11 C12 C13 123.2(14) . . ?
C12 C13 C14 118.3(12) . . ?
C9 C14 C13 117.7(11) . . ?
O6 C15 O5 124.0(7) . . ?
O6 C15 C16 117.4(6) . . ?
O5 C15 C16 118.6(6) . . ?
C17 C16 C21 118.5(8) . . ?
C17 C16 C15 118.7(8) . . ?
C21 C16 C15 122.3(7) . . ?
C16 C17 C18 119.0(10) . . ?
C19 C18 C17 120.3(10) . . ?
C20 C19 C18 119.0(10) . . ?
C19 C20 C21 120.0(10) . . ?
C16 C21 C20 122.7(8) . . ?
O8 C22 O7 124.8(6) . . ?
O8 C22 C23 117.7(6) . . ?
O7 C22 C23 117.5(6) . . ?
C28 C23 C24 117.9(8) . . ?
C28 C23 C22 121.3(7) . . ?
C24 C23 C22 120.8(7) . . ?
C25 C24 C23 121.4(8) . . ?
C26 C25 C24 119.9(9) . . ?
C25 C26 C27 120.0(9) . . ?
C26 C27 C28 120.4(9) . . ?
C23 C28 C27 120.5(9) . . ?
N1 C29 C30 121.6(6) . . ?
N2 C30 C29 121.6(6) . . ?
N2 C31 C32 122.1(6) . . ?
N2 C31 C33A 125.0(8) . . ?
C32 C31 C33A 112.1(9) . . ?
N1 C32 C31 120.8(6) . . ?
N1 C32 C33B 123.5(7) . . ?
C31 C32 C33B 115.7(7) . . ?
C32 N1 C29 117.2(5) . . ?
C32 N1 Rh1 127.5(4) . . ?
C29 N1 Rh1 115.2(4) . . ?
C31 N2 C30 116.7(5) . . ?
C31 N2 Rh2 125.6(4) . . ?
C30 N2 Rh2 117.1(4) . . ?
C1 O1 Rh1 119.5(4) . . ?
C1 O2 Rh1 120.1(4) . 2_666 ?
C8 O3 Rh1 120.1(5) . 2_666 ?
C8 O4 Rh1 119.4(5) . . ?
C15 O5 Rh2 120.9(4) . . ?
C15 O6 Rh2 119.4(5) . 2_557 ?
C22 O7 Rh2 119.5(4) . 2_557 ?
C22 O8 Rh2 119.9(4) . . ?
O2 Rh1 O3 88.6(2) 2_666 2_666 ?
O2 Rh1 O4 91.2(2) 2_666 . ?
O3 Rh1 O4 175.74(18) 2_666 . ?
O2 Rh1 O1 175.81(16) 2_666 . ?
O3 Rh1 O1 91.4(2) 2_666 . ?
O4 Rh1 O1 88.4(2) . . ?
O2 Rh1 N1 88.31(18) 2_666 . ?
O3 Rh1 N1 93.1(2) 2_666 . ?
O4 Rh1 N1 91.1(2) . . ?
O1 Rh1 N1 95.87(18) . . ?
O2 Rh1 Rh1 88.21(12) 2_666 2_666 ?
O3 Rh1 Rh1 87.83(14) 2_666 2_666 ?
O4 Rh1 Rh1 87.92(13) . 2_666 ?
O1 Rh1 Rh1 87.61(12) . 2_666 ?
N1 Rh1 Rh1 176.36(14) . 2_666 ?
O7 Rh2 O5 90.6(2) 2_557 . ?
O7 Rh2 O6 89.0(2) 2_557 2_557 ?
O5 Rh2 O6 175.68(16) . 2_557 ?
O7 Rh2 O8 175.72(15) 2_557 . ?
O5 Rh2 O8 89.6(2) . . ?
O6 Rh2 O8 90.43(19) 2_557 . ?
O7 Rh2 N2 90.50(18) 2_557 . ?
O5 Rh2 N2 90.19(19) . . ?
O6 Rh2 N2 94.12(19) 2_557 . ?
O8 Rh2 N2 93.77(18) . . ?
O7 Rh2 Rh2 88.52(12) 2_557 2_557 ?
O5 Rh2 Rh2 87.26(12) . 2_557 ?
O6 Rh2 Rh2 88.42(12) 2_557 2_557 ?
O8 Rh2 Rh2 87.22(12) . 2_557 ?
N2 Rh2 Rh2 177.27(15) . 2_557 ?
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 O2 1.269(7) . ?
C1 O1 1.270(7) . ?
C1 C2 1.467(9) . ?
C2 C7 1.379(9) . ?
C2 C3 1.380(10) . ?
C3 C4 1.367(10) . ?
C4 C5 1.364(10) . ?
C5 C6 1.376(11) . ?
C6 C7 1.375(10) . ?
C8 O3 1.262(9) . ?
C8 O4 1.275(9) . ?
C8 C9 1.473(13) . ?
C9 C14 1.377(13) . ?
C9 C10 1.396(13) . ?
C10 C11 1.415(15) . ?
C11 C12 1.309(15) . ?
C12 C13 1.373(15) . ?
C13 C14 1.465(15) . ?
C15 O6 1.269(7) . ?
C15 O5 1.273(8) . ?
C15 C16 1.457(11) . ?
C16 C17 1.355(11) . ?
C16 C21 1.357(11) . ?
C17 C18 1.413(14) . ?
C18 C19 1.392(14) . ?
C19 C20 1.330(12) . ?
C20 C21 1.373(12) . ?
C22 O8 1.266(7) . ?
C22 O7 1.270(7) . ?
C22 C23 1.465(10) . ?
C23 C28 1.372(10) . ?
C23 C24 1.379(10) . ?
C24 C25 1.373(11) . ?
C25 C26 1.353(12) . ?
C26 C27 1.360(13) . ?
C27 C28 1.383(12) . ?
C29 N1 1.350(8) . ?
C29 C30 1.361(8) . ?
C30 N2 1.339(8) . ?
C31 N2 1.326(8) . ?
C31 C32 1.390(9) . ?
C31 C33A 1.439(17) . ?
C32 N1 1.322(8) . ?
C32 C33B 1.478(13) . ?
N1 Rh1 2.260(5) . ?
N2 Rh2 2.250(5) . ?
O1 Rh1 2.040(5) . ?
O2 Rh1 2.017(5) 2_666 ?
O3 Rh1 2.028(5) 2_666 ?
O4 Rh1 2.034(5) . ?
O5 Rh2 2.030(5) . ?
O6 Rh2 2.037(5) 2_557 ?
O7 Rh2 2.023(4) 2_557 ?
O8 Rh2 2.044(4) . ?
Rh1 O2 2.017(5) 2_666 ?
Rh1 O3 2.028(5) 2_666 ?
Rh1 Rh1 2.3951(10) 2_666 ?
Rh2 O7 2.023(4) 2_557 ?
Rh2 O6 2.037(5) 2_557 ?
Rh2 Rh2 2.3977(10) 2_557 ?
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
O2 C1 C2 C7 -9.8(11) . . . . ?
O1 C1 C2 C7 171.2(7) . . . . ?
O2 C1 C2 C3 169.0(7) . . . . ?
O1 C1 C2 C3 -10.0(11) . . . . ?
C7 C2 C3 C4 2.5(12) . . . . ?
C1 C2 C3 C4 -176.2(7) . . . . ?
C2 C3 C4 C5 0.1(13) . . . . ?
C3 C4 C5 C6 -3.3(14) . . . . ?
C4 C5 C6 C7 3.8(14) . . . . ?
C5 C6 C7 C2 -1.1(13) . . . . ?
C3 C2 C7 C6 -2.0(12) . . . . ?
C1 C2 C7 C6 176.8(7) . . . . ?
O3 C8 C9 C14 -174.1(9) . . . . ?
O4 C8 C9 C14 7.7(13) . . . . ?
O3 C8 C9 C10 7.3(13) . . . . ?
O4 C8 C9 C10 -170.9(9) . . . . ?
C14 C9 C10 C11 -3.1(17) . . . . ?
C8 C9 C10 C11 175.5(9) . . . . ?
C9 C10 C11 C12 1.2(18) . . . . ?
C10 C11 C12 C13 3(2) . . . . ?
C11 C12 C13 C14 -5(2) . . . . ?
C10 C9 C14 C13 1.1(16) . . . . ?
C8 C9 C14 C13 -177.5(9) . . . . ?
C12 C13 C14 C9 2.7(17) . . . . ?
O6 C15 C16 C17 -173.5(8) . . . . ?
O5 C15 C16 C17 5.1(12) . . . . ?
O6 C15 C16 C21 -1.9(12) . . . . ?
O5 C15 C16 C21 176.7(7) . . . . ?
C21 C16 C17 C18 5.5(14) . . . . ?
C15 C16 C17 C18 177.4(9) . . . . ?
C16 C17 C18 C19 -0.4(16) . . . . ?
C17 C18 C19 C20 -2.3(17) . . . . ?
C18 C19 C20 C21 -0.2(16) . . . . ?
C17 C16 C21 C20 -8.3(14) . . . . ?
C15 C16 C21 C20 -179.9(8) . . . . ?
C19 C20 C21 C16 5.6(15) . . . . ?
O8 C22 C23 C28 8.4(12) . . . . ?
O7 C22 C23 C28 -171.8(8) . . . . ?
O8 C22 C23 C24 -169.2(7) . . . . ?
O7 C22 C23 C24 10.7(12) . . . . ?
C28 C23 C24 C25 0.3(14) . . . . ?
C22 C23 C24 C25 178.0(8) . . . . ?
C23 C24 C25 C26 0.1(15) . . . . ?
C24 C25 C26 C27 -0.3(16) . . . . ?
C25 C26 C27 C28 0.1(17) . . . . ?
C24 C23 C28 C27 -0.6(14) . . . . ?
C22 C23 C28 C27 -178.2(8) . . . . ?
C26 C27 C28 C23 0.4(16) . . . . ?
N1 C29 C30 N2 -0.9(12) . . . . ?
N2 C31 C32 N1 2.5(12) . . . . ?
C33A C31 C32 N1 -167.6(11) . . . . ?
N2 C31 C32 C33B -175.8(9) . . . . ?
C33A C31 C32 C33B 14.1(14) . . . . ?
C31 C32 N1 C29 -0.7(11) . . . . ?
C33B C32 N1 C29 177.5(10) . . . . ?
C31 C32 N1 Rh1 -176.8(5) . . . . ?
C33B C32 N1 Rh1 1.4(13) . . . . ?
C30 C29 N1 C32 0.0(11) . . . . ?
C30 C29 N1 Rh1 176.5(6) . . . . ?
C32 C31 N2 C30 -3.3(11) . . . . ?
C33A C31 N2 C30 165.5(12) . . . . ?
C32 C31 N2 Rh2 167.9(6) . . . . ?
C33A C31 N2 Rh2 -23.4(14) . . . . ?
C29 C30 N2 C31 2.5(11) . . . . ?
C29 C30 N2 Rh2 -169.4(6) . . . . ?
O2 C1 O1 Rh1 0.9(10) . . . . ?
C2 C1 O1 Rh1 179.8(5) . . . . ?
O1 C1 O2 Rh1 -1.2(10) . . . 2_666 ?
C2 C1 O2 Rh1 179.9(5) . . . 2_666 ?
O4 C8 O3 Rh1 5.7(11) . . . 2_666 ?
C9 C8 O3 Rh1 -172.3(6) . . . 2_666 ?
O3 C8 O4 Rh1 -5.7(11) . . . . ?
C9 C8 O4 Rh1 172.4(6) . . . . ?
O6 C15 O5 Rh2 0.9(10) . . . . ?
C16 C15 O5 Rh2 -177.6(5) . . . . ?
O5 C15 O6 Rh2 -0.6(10) . . . 2_557 ?
C16 C15 O6 Rh2 177.9(5) . . . 2_557 ?
O8 C22 O7 Rh2 3.0(10) . . . 2_557 ?
C23 C22 O7 Rh2 -176.8(5) . . . 2_557 ?
O7 C22 O8 Rh2 -3.6(10) . . . . ?
C23 C22 O8 Rh2 176.3(5) . . . . ?
C8 O4 Rh1 O2 90.8(6) . . . 2_666 ?
C8 O4 Rh1 O3 2(3) . . . 2_666 ?
C8 O4 Rh1 O1 -85.0(6) . . . . ?
C8 O4 Rh1 N1 179.1(6) . . . . ?
C8 O4 Rh1 Rh1 2.6(6) . . . 2_666 ?
C1 O1 Rh1 O2 3(3) . . . 2_666 ?
C1 O1 Rh1 O3 -88.0(5) . . . 2_666 ?
C1 O1 Rh1 O4 87.8(5) . . . . ?
C1 O1 Rh1 N1 178.7(5) . . . . ?
C1 O1 Rh1 Rh1 -0.2(5) . . . 2_666 ?
C32 N1 Rh1 O2 -133.5(6) . . . 2_666 ?
C29 N1 Rh1 O2 50.4(5) . . . 2_666 ?
C32 N1 Rh1 O3 -44.9(7) . . . 2_666 ?
C29 N1 Rh1 O3 138.9(5) . . . 2_666 ?
C32 N1 Rh1 O4 135.3(6) . . . . ?
C29 N1 Rh1 O4 -40.8(5) . . . . ?
C32 N1 Rh1 O1 46.8(7) . . . . ?
C29 N1 Rh1 O1 -129.3(5) . . . . ?
C32 N1 Rh1 Rh1 -150(2) . . . 2_666 ?
C29 N1 Rh1 Rh1 34(3) . . . 2_666 ?
C15 O5 Rh2 O7 -89.1(5) . . . 2_557 ?
C15 O5 Rh2 O6 -3(3) . . . 2_557 ?
C15 O5 Rh2 O8 86.6(5) . . . . ?
C15 O5 Rh2 N2 -179.6(5) . . . . ?
C15 O5 Rh2 Rh2 -0.6(5) . . . 2_557 ?
C22 O8 Rh2 O7 7(3) . . . 2_557 ?
C22 O8 Rh2 O5 -85.3(5) . . . . ?
C22 O8 Rh2 O6 90.4(5) . . . 2_557 ?
C22 O8 Rh2 N2 -175.4(5) . . . . ?
C22 O8 Rh2 Rh2 2.0(5) . . . 2_557 ?
C31 N2 Rh2 O7 152.5(6) . . . 2_557 ?
C30 N2 Rh2 O7 -36.4(5) . . . 2_557 ?
C31 N2 Rh2 O5 -116.9(6) . . . . ?
C30 N2 Rh2 O5 54.2(5) . . . . ?
C31 N2 Rh2 O6 63.4(6) . . . 2_557 ?
C30 N2 Rh2 O6 -125.5(5) . . . 2_557 ?
C31 N2 Rh2 O8 -27.3(6) . . . . ?
C30 N2 Rh2 O8 143.8(5) . . . . ?
C31 N2 Rh2 Rh2 -138(3) . . . 2_557 ?
C30 N2 Rh2 Rh2 33(3) . . . 2_557 ?
