#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:14:32 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179717 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/19/7001979.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_7001979
loop_
_publ_author_name
'Dyson, Gavin'
'Frison, Jean-Cédric'
'Whitwood, Adrian C.'
'Douthwaite, Richard E.'
_publ_section_title
;
 Synthesis of rhodium(I) and iridium(I) complexes of chiral
 N-heterocyclic carbenes and their application to asymmetric transfer
 hydrogenation
;
_journal_issue                   35
_journal_name_full               'Dalton Transactions'
_journal_page_first              7141
_journal_paper_doi               10.1039/b909290k
_journal_year                    2009
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C31 H34 N3, I'
_chemical_formula_sum            'C31 H34 I N3'
_chemical_formula_weight         575.51
_chemical_name_systematic
;
?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.3749(6)
_cell_length_b                   11.8875(8)
_cell_length_c                   51.257(4)
_cell_measurement_reflns_used    6306
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      24.94
_cell_measurement_theta_min      2.31
_cell_volume                     5712.3(7)
_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      110(2)
_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  0.0440
_diffrn_reflns_av_sigmaI/netI    0.0377
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       60
_diffrn_reflns_limit_l_min       -60
_diffrn_reflns_number            44449
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         0.79
_exptl_absorpt_coefficient_mu    1.144
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_correction_T_min  0.722
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2.03; (Sheldrick)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.866
_refine_diff_density_min         -1.397
_refine_diff_density_rms         0.094
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.001(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.244
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     635
_refine_ls_number_reflns         10051
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.244
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0444
_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)+(0.0246P)²+10.7369P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.0896
_reflns_number_gt                9414
_reflns_number_total             10051
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b909290k.txt
_cod_data_source_block           compound9
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               7001979
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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
C1A C 0.5376(5) 0.9334(4) 0.77787(10) 0.0170(10) Uani 1 1 d . . .
H1A H 0.5037 0.9125 0.7611 0.020 Uiso 1 1 calc R . .
C2A C 0.5458(5) 0.9755(4) 0.81977(9) 0.0163(10) Uani 1 1 d . . .
C3A C 0.6807(5) 0.9862(4) 0.81013(9) 0.0147(11) Uani 1 1 d . . .
C4A C 0.7908(5) 0.9497(4) 0.76464(10) 0.0187(12) Uani 1 1 d . . .
H4A H 0.8777 0.9837 0.7728 0.022 Uiso 1 1 calc R . .
C5A C 0.7579(6) 1.0163(5) 0.74037(11) 0.0225(12) Uani 1 1 d . . .
H5A H 0.7406 1.0959 0.7451 0.027 Uiso 1 1 calc R . .
H5B H 0.6702 0.9864 0.7321 0.027 Uiso 1 1 calc R . .
C6A C 0.8808(6) 1.0095(5) 0.72110(11) 0.0282(12) Uani 1 1 d . . .
H6A H 0.9658 1.0466 0.7286 0.034 Uiso 1 1 calc R . .
H6B H 0.8547 1.0498 0.7049 0.034 Uiso 1 1 calc R . .
C7A C 0.9163(5) 0.8873(5) 0.71468(10) 0.0252(13) Uani 1 1 d . . .
H7A H 1.0000 0.8852 0.7029 0.030 Uiso 1 1 calc R . .
H7B H 0.8348 0.8530 0.7053 0.030 Uiso 1 1 calc R . .
C8A C 0.9490(6) 0.8169(4) 0.73949(9) 0.0232(11) Uani 1 1 d . . .
H8A H 0.9637 0.7372 0.7346 0.028 Uiso 1 1 calc R . .
H8B H 1.0377 0.8448 0.7478 0.028 Uiso 1 1 calc R . .
C9A C 0.8248(5) 0.8261(4) 0.75883(9) 0.0158(11) Uani 1 1 d . . .
H9A H 0.7386 0.7895 0.7511 0.019 Uiso 1 1 calc R . .
C10A C 0.7904(5) 0.6809(5) 0.78869(10) 0.0203(12) Uani 1 1 d . . .
H10A H 0.7151 0.6583 0.7774 0.024 Uiso 1 1 calc R . .
C11A C 0.8195(6) 0.6139(5) 0.81219(11) 0.0249(13) Uani 1 1 d . . .
C12A C 0.7404(6) 0.5185(5) 0.81708(12) 0.0333(14) Uani 1 1 d . . .
H12A H 0.6679 0.4964 0.8052 0.040 Uiso 1 1 calc R . .
C13A C 0.7660(8) 0.4543(6) 0.83933(15) 0.048(2) Uani 1 1 d . . .
H13A H 0.7096 0.3898 0.8429 0.058 Uiso 1 1 calc R . .
C14A C 0.8742(7) 0.4854(6) 0.85614(14) 0.050(2) Uani 1 1 d . . .
H14A H 0.8924 0.4416 0.8713 0.060 Uiso 1 1 calc R . .
C15A C 0.9559(8) 0.5792(6) 0.85111(12) 0.0416(16) Uani 1 1 d . . .
H15A H 1.0295 0.6004 0.8629 0.050 Uiso 1 1 calc R . .
C16A C 0.9311(6) 0.6419(5) 0.82919(11) 0.0282(13) Uani 1 1 d . . .
H16A H 0.9900 0.7049 0.8255 0.034 Uiso 1 1 calc R . .
C17A C 0.3002(5) 0.9328(5) 0.79944(11) 0.0213(12) Uani 1 1 d . . .
H17A H 0.2653 0.9545 0.8172 0.026 Uiso 1 1 calc R . .
C18A C 0.2361(6) 1.0126(5) 0.78010(14) 0.0351(15) Uani 1 1 d . . .
H18A H 0.2747 1.0882 0.7830 0.053 Uiso 1 1 calc R . .
H18B H 0.1323 1.0140 0.7823 0.053 Uiso 1 1 calc R . .
H18C H 0.2593 0.9877 0.7624 0.053 Uiso 1 1 calc R . .
C19A C 0.2572(6) 0.8116(5) 0.79460(12) 0.0284(14) Uani 1 1 d . . .
H19A H 0.1534 0.8044 0.7962 0.043 Uiso 1 1 calc R . .
H19B H 0.3036 0.7629 0.8075 0.043 Uiso 1 1 calc R . .
H19C H 0.2868 0.7892 0.7770 0.043 Uiso 1 1 calc R . .
C20A C 0.5082(6) 1.0925(5) 0.85988(11) 0.0272(13) Uani 1 1 d . . .
H20A H 0.5527 1.1546 0.8515 0.033 Uiso 1 1 calc R . .
C21A C 0.4587(8) 1.1026(5) 0.88521(11) 0.0373(15) Uani 1 1 d . . .
H21A H 0.4694 1.1721 0.8942 0.045 Uiso 1 1 calc R . .
C22A C 0.3947(6) 1.0139(5) 0.89750(11) 0.0287(13) Uani 1 1 d . . .
H22A H 0.3623 1.0222 0.9150 0.034 Uiso 1 1 calc R . .
C23A C 0.3769(6) 0.9125(5) 0.88479(11) 0.0247(13) Uani 1 1 d . . .
H23A H 0.3316 0.8511 0.8933 0.030 Uiso 1 1 calc R . .
C24A C 0.4258(5) 0.9016(4) 0.85947(10) 0.0196(12) Uani 1 1 d . . .
H24A H 0.4140 0.8321 0.8506 0.023 Uiso 1 1 calc R . .
C25A C 0.4925(4) 0.9913(4) 0.84683(9) 0.0161(11) Uani 1 1 d . . .
C26A C 0.8158(5) 1.0183(5) 0.82364(10) 0.0155(11) Uani 1 1 d . . .
C27A C 0.8663(6) 1.1282(5) 0.82260(13) 0.0332(16) Uani 1 1 d . . .
H27A H 0.8173 1.1836 0.8127 0.040 Uiso 1 1 calc R . .
C28A C 0.9874(7) 1.1554(5) 0.83602(15) 0.0451(19) Uani 1 1 d . . .
H28A H 1.0221 1.2304 0.8354 0.054 Uiso 1 1 calc R . .
C29A C 1.0599(6) 1.0766(5) 0.85045(11) 0.0293(13) Uani 1 1 d . . .
H29A H 1.1437 1.0973 0.8597 0.035 Uiso 1 1 calc R . .
C30A C 1.0106(5) 0.9674(5) 0.85146(11) 0.0267(13) Uani 1 1 d . . .
H30A H 1.0606 0.9123 0.8613 0.032 Uiso 1 1 calc R . .
C31A C 0.8885(6) 0.9386(5) 0.83812(11) 0.0224(12) Uani 1 1 d . . .
H31A H 0.8540 0.8636 0.8389 0.027 Uiso 1 1 calc R . .
N1A N 0.4595(5) 0.9431(3) 0.79940(8) 0.0181(9) Uani 1 1 d . . .
N2A N 0.6728(4) 0.9584(3) 0.78405(8) 0.0159(9) Uani 1 1 d . . .
N3A N 0.8625(4) 0.7683(4) 0.78288(8) 0.0198(9) Uani 1 1 d . . .
C1B C 0.3656(6) 0.5374(4) 0.97131(11) 0.0234(12) Uani 1 1 d . . .
H1B H 0.2883 0.5292 0.9831 0.028 Uiso 1 1 calc R . .
C2B C 0.5548(5) 0.5002(4) 0.94707(10) 0.0217(11) Uani 1 1 d . . .
C3B C 0.5222(5) 0.6110(4) 0.94360(10) 0.0180(11) Uani 1 1 d . . .
C4B C 0.3019(5) 0.7301(5) 0.95700(10) 0.0171(11) Uani 1 1 d . . .
H4B H 0.3522 0.7924 0.9476 0.021 Uiso 1 1 calc R . .
C5B C 0.2601(6) 0.7735(5) 0.98398(10) 0.0223(12) Uani 1 1 d . . .
H5C H 0.3463 0.7985 0.9935 0.027 Uiso 1 1 calc R . .
H5D H 0.2148 0.7123 0.9941 0.027 Uiso 1 1 calc R . .
C6B C 0.1558(6) 0.8720(5) 0.98116(11) 0.0270(13) Uani 1 1 d . . .
H6C H 0.1227 0.8953 0.9987 0.032 Uiso 1 1 calc R . .
H6D H 0.2061 0.9367 0.9732 0.032 Uiso 1 1 calc R . .
C7B C 0.0264(6) 0.8417(5) 0.96437(11) 0.0288(13) Uani 1 1 d . . .
H7C H -0.0311 0.7838 0.9734 0.035 Uiso 1 1 calc R . .
H7D H -0.0341 0.9091 0.9620 0.035 Uiso 1 1 calc R . .
C8B C 0.0722(6) 0.7973(5) 0.93785(11) 0.0266(13) Uani 1 1 d . . .
H8C H 0.1215 0.8578 0.9281 0.032 Uiso 1 1 calc R . .
H8D H -0.0131 0.7748 0.9278 0.032 Uiso 1 1 calc R . .
C9B C 0.1720(6) 0.6966(5) 0.94072(11) 0.0224(12) Uani 1 1 d . . .
H9B H 0.1204 0.6333 0.9495 0.027 Uiso 1 1 calc R . .
C10B C 0.2135(6) 0.5566(5) 0.90992(11) 0.0219(13) Uani 1 1 d . . .
H10B H 0.1700 0.5075 0.9222 0.026 Uiso 1 1 calc R . .
C11B C 0.2679(5) 0.5095(5) 0.88536(10) 0.0208(12) Uani 1 1 d . . .
C12B C 0.2497(6) 0.3967(5) 0.87940(13) 0.0306(14) Uani 1 1 d . . .
H12B H 0.2033 0.3483 0.8915 0.037 Uiso 1 1 calc R . .
C13B C 0.2993(7) 0.3539(6) 0.85570(13) 0.0369(16) Uani 1 1 d . . .
H13B H 0.2855 0.2768 0.8516 0.044 Uiso 1 1 calc R . .
C14B C 0.3676(7) 0.4228(6) 0.83841(14) 0.0395(17) Uani 1 1 d . . .
H14B H 0.4006 0.3933 0.8223 0.047 Uiso 1 1 calc R . .
C15B C 0.3888(7) 0.5342(6) 0.84418(12) 0.0369(15) Uani 1 1 d . . .
H15B H 0.4374 0.5815 0.8322 0.044 Uiso 1 1 calc R . .
C16B C 0.3389(6) 0.5776(5) 0.86765(11) 0.0268(13) Uani 1 1 d . . .
H16B H 0.3536 0.6548 0.8716 0.032 Uiso 1 1 calc R . .
C17B C 0.4470(7) 0.3389(4) 0.97452(11) 0.0254(12) Uani 1 1 d . . .
H17B H 0.5334 0.2974 0.9684 0.031 Uiso 1 1 calc R . .
C18B C 0.4486(8) 0.3407(5) 1.00405(11) 0.0338(14) Uani 1 1 d . . .
H18D H 0.5301 0.3851 1.0101 0.051 Uiso 1 1 calc R . .
H18E H 0.4567 0.2636 1.0107 0.051 Uiso 1 1 calc R . .
H18F H 0.3600 0.3745 1.0105 0.051 Uiso 1 1 calc R . .
C19B C 0.3178(6) 0.2819(5) 0.96350(13) 0.0332(15) Uani 1 1 d . . .
H19D H 0.3175 0.2899 0.9445 0.050 Uiso 1 1 calc R . .
H19E H 0.2316 0.3167 0.9707 0.050 Uiso 1 1 calc R . .
H19F H 0.3197 0.2019 0.9681 0.050 Uiso 1 1 calc R . .
C20B C 0.6714(6) 0.4300(5) 0.93642(11) 0.0240(13) Uani 1 1 d . . .
C21B C 0.8042(6) 0.4274(5) 0.94814(12) 0.0289(14) Uani 1 1 d . . .
H21B H 0.8236 0.4746 0.9627 0.035 Uiso 1 1 calc R . .
C22B C 0.9087(6) 0.3563(6) 0.93873(13) 0.0373(16) Uani 1 1 d . . .
H22B H 0.9990 0.3539 0.9471 0.045 Uiso 1 1 calc R . .
C23B C 0.8843(6) 0.2894(5) 0.91757(14) 0.0364(16) Uani 1 1 d . . .
H23B H 0.9577 0.2421 0.9110 0.044 Uiso 1 1 calc R . .
C24B C 0.7515(7) 0.2912(6) 0.90571(14) 0.0394(17) Uani 1 1 d . . .
H24B H 0.7330 0.2431 0.8913 0.047 Uiso 1 1 calc R . .
C25B C 0.6462(6) 0.3619(5) 0.91462(13) 0.0314(14) Uani 1 1 d . . .
H25B H 0.5565 0.3645 0.9060 0.038 Uiso 1 1 calc R . .
C26B C 0.5974(5) 0.6973(4) 0.92828(10) 0.0188(12) Uani 1 1 d . . .
C27B C 0.6272(5) 0.8020(4) 0.93930(11) 0.0200(12) Uani 1 1 d . . .
H27B H 0.5994 0.8174 0.9568 0.024 Uiso 1 1 calc R . .
C28B C 0.6971(5) 0.8835(5) 0.92492(11) 0.0239(13) Uani 1 1 d . . .
H28B H 0.7165 0.9549 0.9324 0.029 Uiso 1 1 calc R . .
C29B C 0.7388(6) 0.8604(5) 0.89943(12) 0.0282(14) Uani 1 1 d . . .
H29B H 0.7852 0.9165 0.8893 0.034 Uiso 1 1 calc R . .
C30B C 0.7126(6) 0.7567(6) 0.88907(11) 0.0294(14) Uani 1 1 d . . .
H30B H 0.7444 0.7403 0.8719 0.035 Uiso 1 1 calc R . .
C31B C 0.6412(6) 0.6754(5) 0.90297(11) 0.0247(13) Uani 1 1 d . . .
H31B H 0.6218 0.6044 0.8952 0.030 Uiso 1 1 calc R . .
N1B N 0.4555(5) 0.4572(3) 0.96460(8) 0.0244(10) Uani 1 1 d . . .
N2B N 0.4012(4) 0.6332(4) 0.95867(8) 0.0168(9) Uani 1 1 d . . .
N3B N 0.2227(5) 0.6604(4) 0.91526(9) 0.0189(10) Uani 1 1 d . . .
I1A I 0.55438(4) 0.26207(3) 0.780647(7) 0.02584(9) Uani 1 1 d . . .
I1B I 0.53763(4) 0.02004(3) 0.990220(7) 0.02909(10) Uani 1 1 d . . .
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'
I I -0.4742 1.8119 '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
N1A C1A N2A 107.8(5) . . ?
N1A C1A H1A 126.1 . . ?
N2A C1A H1A 126.1 . . ?
C3A C2A N1A 107.2(4) . . ?
C3A C2A C25A 129.7(4) . . ?
N1A C2A C25A 123.1(4) . . ?
C2A C3A N2A 106.2(4) . . ?
C2A C3A C26A 130.0(5) . . ?
N2A C3A C26A 123.8(4) . . ?
N2A C4A C5A 111.2(4) . . ?
N2A C4A C9A 110.5(4) . . ?
C5A C4A C9A 112.7(4) . . ?
N2A C4A H4A 107.4 . . ?
C5A C4A H4A 107.4 . . ?
C9A C4A H4A 107.4 . . ?
C4A C5A C6A 110.7(5) . . ?
C4A C5A H5A 109.5 . . ?
C6A C5A H5A 109.5 . . ?
C4A C5A H5B 109.5 . . ?
C6A C5A H5B 109.5 . . ?
H5A C5A H5B 108.1 . . ?
C5A C6A C7A 110.9(4) . . ?
C5A C6A H6A 109.5 . . ?
C7A C6A H6A 109.5 . . ?
C5A C6A H6B 109.5 . . ?
C7A C6A H6B 109.5 . . ?
H6A C6A H6B 108.1 . . ?
C6A C7A C8A 112.3(4) . . ?
C6A C7A H7A 109.1 . . ?
C8A C7A H7A 109.1 . . ?
C6A C7A H7B 109.1 . . ?
C8A C7A H7B 109.1 . . ?
H7A C7A H7B 107.9 . . ?
C9A C8A C7A 109.9(4) . . ?
C9A C8A H8A 109.7 . . ?
C7A C8A H8A 109.7 . . ?
C9A C8A H8B 109.7 . . ?
C7A C8A H8B 109.7 . . ?
H8A C8A H8B 108.2 . . ?
N3A C9A C4A 109.8(4) . . ?
N3A C9A C8A 109.3(4) . . ?
C4A C9A C8A 110.6(4) . . ?
N3A C9A H9A 109.0 . . ?
C4A C9A H9A 109.0 . . ?
C8A C9A H9A 109.0 . . ?
N3A C10A C11A 122.3(5) . . ?
N3A C10A H10A 118.9 . . ?
C11A C10A H10A 118.9 . . ?
C12A C11A C16A 118.9(6) . . ?
C12A C11A C10A 119.7(5) . . ?
C16A C11A C10A 121.3(5) . . ?
C11A C12A C13A 120.5(6) . . ?
C11A C12A H12A 119.8 . . ?
C13A C12A H12A 119.8 . . ?
C14A C13A C12A 119.4(7) . . ?
C14A C13A H13A 120.3 . . ?
C12A C13A H13A 120.3 . . ?
C15A C14A C13A 120.5(6) . . ?
C15A C14A H14A 119.7 . . ?
C13A C14A H14A 119.7 . . ?
C16A C15A C14A 120.0(7) . . ?
C16A C15A H15A 120.0 . . ?
C14A C15A H15A 120.0 . . ?
C15A C16A C11A 120.5(6) . . ?
C15A C16A H16A 119.7 . . ?
C11A C16A H16A 119.7 . . ?
C18A C17A N1A 110.3(4) . . ?
C18A C17A C19A 112.7(5) . . ?
N1A C17A C19A 110.0(4) . . ?
C18A C17A H17A 107.9 . . ?
N1A C17A H17A 107.9 . . ?
C19A C17A H17A 107.9 . . ?
C17A C18A H18A 109.5 . . ?
C17A C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
C17A C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C17A C19A H19A 109.5 . . ?
C17A C19A H19B 109.5 . . ?
H19A C19A H19B 109.5 . . ?
C17A C19A H19C 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C21A C20A C25A 119.6(5) . . ?
C21A C20A H20A 120.2 . . ?
C25A C20A H20A 120.2 . . ?
C22A C21A C20A 120.8(5) . . ?
C22A C21A H21A 119.6 . . ?
C20A C21A H21A 119.6 . . ?
C21A C22A C23A 120.6(5) . . ?
C21A C22A H22A 119.7 . . ?
C23A C22A H22A 119.7 . . ?
C22A C23A C24A 119.0(5) . . ?
C22A C23A H23A 120.5 . . ?
C24A C23A H23A 120.5 . . ?
C23A C24A C25A 120.8(5) . . ?
C23A C24A H24A 119.6 . . ?
C25A C24A H24A 119.6 . . ?
C20A C25A C24A 119.2(5) . . ?
C20A C25A C2A 121.7(5) . . ?
C24A C25A C2A 119.1(4) . . ?
C31A C26A C27A 119.7(5) . . ?
C31A C26A C3A 119.5(5) . . ?
C27A C26A C3A 120.7(5) . . ?
C28A C27A C26A 119.1(6) . . ?
C28A C27A H27A 120.5 . . ?
C26A C27A H27A 120.5 . . ?
C27A C28A C29A 121.4(6) . . ?
C27A C28A H28A 119.3 . . ?
C29A C28A H28A 119.3 . . ?
C28A C29A C30A 119.8(5) . . ?
C28A C29A H29A 120.1 . . ?
C30A C29A H29A 120.1 . . ?
C31A C30A C29A 119.6(5) . . ?
C31A C30A H30A 120.2 . . ?
C29A C30A H30A 120.2 . . ?
C30A C31A C26A 120.5(5) . . ?
C30A C31A H31A 119.8 . . ?
C26A C31A H31A 119.8 . . ?
C1A N1A C2A 109.3(4) . . ?
C1A N1A C17A 122.9(4) . . ?
C2A N1A C17A 127.4(4) . . ?
C1A N2A C3A 109.4(4) . . ?
C1A N2A C4A 121.9(4) . . ?
C3A N2A C4A 128.6(4) . . ?
C10A N3A C9A 117.0(4) . . ?
N1B C1B N2B 109.1(5) . . ?
N1B C1B H1B 125.5 . . ?
N2B C1B H1B 125.5 . . ?
C3B C2B N1B 106.8(5) . . ?
C3B C2B C20B 131.4(5) . . ?
N1B C2B C20B 121.7(4) . . ?
C2B C3B N2B 107.0(5) . . ?
C2B C3B C26B 129.4(5) . . ?
N2B C3B C26B 123.5(5) . . ?
N2B C4B C5B 111.8(4) . . ?
N2B C4B C9B 109.2(4) . . ?
C5B C4B C9B 112.2(4) . . ?
N2B C4B H4B 107.9 . . ?
C5B C4B H4B 107.9 . . ?
C9B C4B H4B 107.9 . . ?
C4B C5B C6B 109.7(4) . . ?
C4B C5B H5C 109.7 . . ?
C6B C5B H5C 109.7 . . ?
C4B C5B H5D 109.7 . . ?
C6B C5B H5D 109.7 . . ?
H5C C5B H5D 108.2 . . ?
C7B C6B C5B 112.2(5) . . ?
C7B C6B H6C 109.2 . . ?
C5B C6B H6C 109.2 . . ?
C7B C6B H6D 109.2 . . ?
C5B C6B H6D 109.2 . . ?
H6C C6B H6D 107.9 . . ?
C8B C7B C6B 111.2(5) . . ?
C8B C7B H7C 109.4 . . ?
C6B C7B H7C 109.4 . . ?
C8B C7B H7D 109.4 . . ?
C6B C7B H7D 109.4 . . ?
H7C C7B H7D 108.0 . . ?
C7B C8B C9B 111.0(4) . . ?
C7B C8B H8C 109.4 . . ?
C9B C8B H8C 109.4 . . ?
C7B C8B H8D 109.4 . . ?
C9B C8B H8D 109.4 . . ?
H8C C8B H8D 108.0 . . ?
N3B C9B C8B 110.2(4) . . ?
N3B C9B C4B 107.8(4) . . ?
C8B C9B C4B 109.6(5) . . ?
N3B C9B H9B 109.7 . . ?
C8B C9B H9B 109.7 . . ?
C4B C9B H9B 109.7 . . ?
N3B C10B C11B 122.2(5) . . ?
N3B C10B H10B 118.9 . . ?
C11B C10B H10B 118.9 . . ?
C12B C11B C16B 118.7(5) . . ?
C12B C11B C10B 121.0(5) . . ?
C16B C11B C10B 120.3(5) . . ?
C11B C12B C13B 120.2(6) . . ?
C11B C12B H12B 119.9 . . ?
C13B C12B H12B 119.9 . . ?
C14B C13B C12B 120.2(6) . . ?
C14B C13B H13B 119.9 . . ?
C12B C13B H13B 119.9 . . ?
C13B C14B C15B 120.4(6) . . ?
C13B C14B H14B 119.8 . . ?
C15B C14B H14B 119.8 . . ?
C14B C15B C16B 119.8(7) . . ?
C14B C15B H15B 120.1 . . ?
C16B C15B H15B 120.1 . . ?
C11B C16B C15B 120.7(6) . . ?
C11B C16B H16B 119.6 . . ?
C15B C16B H16B 119.6 . . ?
N1B C17B C19B 109.9(5) . . ?
N1B C17B C18B 109.0(4) . . ?
C19B C17B C18B 113.0(6) . . ?
N1B C17B H17B 108.3 . . ?
C19B C17B H17B 108.3 . . ?
C18B C17B H17B 108.3 . . ?
C17B C18B H18D 109.5 . . ?
C17B C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
C17B C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C17B C19B H19D 109.5 . . ?
C17B C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
C17B C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C21B C20B C25B 119.1(5) . . ?
C21B C20B C2B 121.2(5) . . ?
C25B C20B C2B 119.7(5) . . ?
C22B C21B C20B 120.0(6) . . ?
C22B C21B H21B 120.0 . . ?
C20B C21B H21B 120.0 . . ?
C23B C22B C21B 121.1(6) . . ?
C23B C22B H22B 119.5 . . ?
C21B C22B H22B 119.5 . . ?
C22B C23B C24B 119.4(6) . . ?
C22B C23B H23B 120.3 . . ?
C24B C23B H23B 120.3 . . ?
C25B C24B C23B 120.6(6) . . ?
C25B C24B H24B 119.7 . . ?
C23B C24B H24B 119.7 . . ?
C24B C25B C20B 119.8(6) . . ?
C24B C25B H25B 120.1 . . ?
C20B C25B H25B 120.1 . . ?
C31B C26B C27B 119.1(5) . . ?
C31B C26B C3B 120.7(5) . . ?
C27B C26B C3B 120.1(5) . . ?
C28B C27B C26B 120.3(5) . . ?
C28B C27B H27B 119.8 . . ?
C26B C27B H27B 119.8 . . ?
C27B C28B C29B 119.7(6) . . ?
C27B C28B H28B 120.1 . . ?
C29B C28B H28B 120.1 . . ?
C30B C29B C28B 119.5(5) . . ?
C30B C29B H29B 120.3 . . ?
C28B C29B H29B 120.3 . . ?
C29B C30B C31B 121.4(5) . . ?
C29B C30B H30B 119.3 . . ?
C31B C30B H30B 119.3 . . ?
C30B C31B C26B 119.9(6) . . ?
C30B C31B H31B 120.1 . . ?
C26B C31B H31B 120.1 . . ?
C1B N1B C2B 109.3(4) . . ?
C1B N1B C17B 123.8(5) . . ?
C2B N1B C17B 126.9(5) . . ?
C1B N2B C3B 107.8(4) . . ?
C1B N2B C4B 121.8(4) . . ?
C3B N2B C4B 128.6(4) . . ?
C10B N3B C9B 117.4(5) . . ?
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
C1A N1A 1.329(6) . ?
C1A N2A 1.340(6) . ?
C1A H1A 0.9500 . ?
C2A C3A 1.364(7) . ?
C2A N1A 1.376(6) . ?
C2A C25A 1.486(7) . ?
C3A N2A 1.379(6) . ?
C3A C26A 1.493(7) . ?
C4A N2A 1.491(6) . ?
C4A C5A 1.506(7) . ?
C4A C9A 1.532(7) . ?
C4A H4A 1.0000 . ?
C5A C6A 1.520(7) . ?
C5A H5A 0.9900 . ?
C5A H5B 0.9900 . ?
C6A C7A 1.526(8) . ?
C6A H6A 0.9900 . ?
C6A H6B 0.9900 . ?
C7A C8A 1.553(7) . ?
C7A H7A 0.9900 . ?
C7A H7B 0.9900 . ?
C8A C9A 1.533(7) . ?
C8A H8A 0.9900 . ?
C8A H8B 0.9900 . ?
C9A N3A 1.455(6) . ?
C9A H9A 1.0000 . ?
C10A N3A 1.275(7) . ?
C10A C11A 1.470(8) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.378(8) . ?
C11A C16A 1.401(8) . ?
C12A C13A 1.393(9) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.381(11) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.378(10) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.368(8) . ?
C15A H15A 0.9500 . ?
C16A H16A 0.9500 . ?
C17A C18A 1.498(8) . ?
C17A N1A 1.498(6) . ?
C17A C19A 1.516(8) . ?
C17A H17A 1.0000 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C20A C21A 1.384(8) . ?
C20A C25A 1.384(7) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.367(8) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.381(8) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.383(7) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.396(7) . ?
C24A H24A 0.9500 . ?
C26A C31A 1.383(7) . ?
C26A C27A 1.391(8) . ?
C27A C28A 1.366(8) . ?
C27A H27A 0.9500 . ?
C28A C29A 1.373(8) . ?
C28A H28A 0.9500 . ?
C29A C30A 1.380(8) . ?
C29A H29A 0.9500 . ?
C30A C31A 1.376(7) . ?
C30A H30A 0.9500 . ?
C31A H31A 0.9500 . ?
C1B N1B 1.318(7) . ?
C1B N2B 1.352(7) . ?
C1B H1B 0.9500 . ?
C2B C3B 1.364(7) . ?
C2B N1B 1.391(7) . ?
C2B C20B 1.480(7) . ?
C3B N2B 1.397(6) . ?
C3B C26B 1.471(7) . ?
C4B N2B 1.484(6) . ?
C4B C5B 1.527(7) . ?
C4B C9B 1.529(7) . ?
C4B H4B 1.0000 . ?
C5B C6B 1.533(7) . ?
C5B H5C 0.9900 . ?
C5B H5D 0.9900 . ?
C6B C7B 1.530(8) . ?
C6B H6C 0.9900 . ?
C6B H6D 0.9900 . ?
C7B C8B 1.520(8) . ?
C7B H7C 0.9900 . ?
C7B H7D 0.9900 . ?
C8B C9B 1.527(7) . ?
C8B H8C 0.9900 . ?
C8B H8D 0.9900 . ?
C9B N3B 1.454(7) . ?
C9B H9B 1.0000 . ?
C10B N3B 1.267(7) . ?
C10B C11B 1.469(8) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.386(8) . ?
C11B C16B 1.387(8) . ?
C12B C13B 1.396(9) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.366(10) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.371(9) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.390(8) . ?
C15B H15B 0.9500 . ?
C16B H16B 0.9500 . ?
C17B N1B 1.497(6) . ?
C17B C19B 1.498(8) . ?
C17B C18B 1.514(7) . ?
C17B H17B 1.0000 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C20B C21B 1.383(8) . ?
C20B C25B 1.400(8) . ?
C21B C22B 1.381(8) . ?
C21B H21B 0.9500 . ?
C22B C23B 1.364(9) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.385(9) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.375(8) . ?
C24B H24B 0.9500 . ?
C25B H25B 0.9500 . ?
C26B C31B 1.385(8) . ?
C26B C27B 1.396(7) . ?
C27B C28B 1.382(8) . ?
C27B H27B 0.9500 . ?
C28B C29B 1.391(8) . ?
C28B H28B 0.9500 . ?
C29B C30B 1.365(9) . ?
C29B H29B 0.9500 . ?
C30B C31B 1.374(8) . ?
C30B H30B 0.9500 . ?
C31B H31B 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
N1A C2A C3A N2A -0.8(6) . . . . ?
C25A C2A C3A N2A 178.0(5) . . . . ?
N1A C2A C3A C26A -179.5(5) . . . . ?
C25A C2A C3A C26A -0.8(9) . . . . ?
N2A C4A C5A C6A 178.4(4) . . . . ?
C9A C4A C5A C6A -56.9(6) . . . . ?
C4A C5A C6A C7A 55.7(6) . . . . ?
C5A C6A C7A C8A -55.6(6) . . . . ?
C6A C7A C8A C9A 54.7(6) . . . . ?
N2A C4A C9A N3A -57.7(5) . . . . ?
C5A C4A C9A N3A 177.1(4) . . . . ?
N2A C4A C9A C8A -178.4(4) . . . . ?
C5A C4A C9A C8A 56.5(6) . . . . ?
C7A C8A C9A N3A -174.9(4) . . . . ?
C7A C8A C9A C4A -53.9(6) . . . . ?
N3A C10A C11A C12A -178.3(5) . . . . ?
N3A C10A C11A C16A -1.3(8) . . . . ?
C16A C11A C12A C13A 3.4(9) . . . . ?
C10A C11A C12A C13A -179.6(6) . . . . ?
C11A C12A C13A C14A -1.7(10) . . . . ?
C12A C13A C14A C15A 0.3(11) . . . . ?
C13A C14A C15A C16A -0.6(10) . . . . ?
C14A C15A C16A C11A 2.3(9) . . . . ?
C12A C11A C16A C15A -3.7(9) . . . . ?
C10A C11A C16A C15A 179.4(5) . . . . ?
C25A C20A C21A C22A 0.1(10) . . . . ?
C20A C21A C22A C23A -0.6(10) . . . . ?
C21A C22A C23A C24A 0.5(9) . . . . ?
C22A C23A C24A C25A 0.0(8) . . . . ?
C21A C20A C25A C24A 0.5(8) . . . . ?
C21A C20A C25A C2A -179.0(5) . . . . ?
C23A C24A C25A C20A -0.5(7) . . . . ?
C23A C24A C25A C2A 178.9(5) . . . . ?
C3A C2A C25A C20A 58.7(8) . . . . ?
N1A C2A C25A C20A -122.8(5) . . . . ?
C3A C2A C25A C24A -120.8(6) . . . . ?
N1A C2A C25A C24A 57.8(6) . . . . ?
C2A C3A C26A C31A 79.9(8) . . . . ?
N2A C3A C26A C31A -98.6(6) . . . . ?
C2A C3A C26A C27A -97.8(7) . . . . ?
N2A C3A C26A C27A 83.7(7) . . . . ?
C31A C26A C27A C28A -0.1(10) . . . . ?
C3A C26A C27A C28A 177.5(6) . . . . ?
C26A C27A C28A C29A 0.1(11) . . . . ?
C27A C28A C29A C30A 0.2(11) . . . . ?
C28A C29A C30A C31A -0.4(9) . . . . ?
C29A C30A C31A C26A 0.3(8) . . . . ?
C27A C26A C31A C30A -0.1(8) . . . . ?
C3A C26A C31A C30A -177.8(5) . . . . ?
N2A C1A N1A C2A 0.3(5) . . . . ?
N2A C1A N1A C17A 173.7(4) . . . . ?
C3A C2A N1A C1A 0.3(5) . . . . ?
C25A C2A N1A C1A -178.5(4) . . . . ?
C3A C2A N1A C17A -172.7(5) . . . . ?
C25A C2A N1A C17A 8.5(7) . . . . ?
C18A C17A N1A C1A -54.1(7) . . . . ?
C19A C17A N1A C1A 70.9(6) . . . . ?
C18A C17A N1A C2A 118.0(6) . . . . ?
C19A C17A N1A C2A -116.9(5) . . . . ?
N1A C1A N2A C3A -0.8(5) . . . . ?
N1A C1A N2A C4A 176.6(4) . . . . ?
C2A C3A N2A C1A 1.0(6) . . . . ?
C26A C3A N2A C1A 179.8(5) . . . . ?
C2A C3A N2A C4A -176.2(5) . . . . ?
C26A C3A N2A C4A 2.7(8) . . . . ?
C5A C4A N2A C1A 54.1(6) . . . . ?
C9A C4A N2A C1A -71.9(6) . . . . ?
C5A C4A N2A C3A -129.1(5) . . . . ?
C9A C4A N2A C3A 104.9(6) . . . . ?
C11A C10A N3A C9A 178.9(5) . . . . ?
C4A C9A N3A C10A 124.2(5) . . . . ?
C8A C9A N3A C10A -114.3(5) . . . . ?
N1B C2B C3B N2B -1.3(5) . . . . ?
C20B C2B C3B N2B -179.2(5) . . . . ?
N1B C2B C3B C26B 176.2(5) . . . . ?
C20B C2B C3B C26B -1.7(10) . . . . ?
N2B C4B C5B C6B -179.1(4) . . . . ?
C9B C4B C5B C6B -56.1(6) . . . . ?
C4B C5B C6B C7B 54.0(6) . . . . ?
C5B C6B C7B C8B -54.8(6) . . . . ?
C6B C7B C8B C9B 56.2(6) . . . . ?
C7B C8B C9B N3B -176.0(5) . . . . ?
C7B C8B C9B C4B -57.4(6) . . . . ?
N2B C4B C9B N3B -57.5(5) . . . . ?
C5B C4B C9B N3B 178.1(4) . . . . ?
N2B C4B C9B C8B -177.5(4) . . . . ?
C5B C4B C9B C8B 58.1(6) . . . . ?
N3B C10B C11B C12B -176.5(5) . . . . ?
N3B C10B C11B C16B 3.5(8) . . . . ?
C16B C11B C12B C13B -1.5(8) . . . . ?
C10B C11B C12B C13B 178.5(5) . . . . ?
C11B C12B C13B C14B 0.8(9) . . . . ?
C12B C13B C14B C15B 0.4(10) . . . . ?
C13B C14B C15B C16B -0.8(10) . . . . ?
C12B C11B C16B C15B 1.0(8) . . . . ?
C10B C11B C16B C15B -179.0(5) . . . . ?
C14B C15B C16B C11B 0.1(9) . . . . ?
C3B C2B C20B C21B 84.4(8) . . . . ?
N1B C2B C20B C21B -93.2(7) . . . . ?
C3B C2B C20B C25B -97.9(7) . . . . ?
N1B C2B C20B C25B 84.5(7) . . . . ?
C25B C20B C21B C22B -1.5(9) . . . . ?
C2B C20B C21B C22B 176.2(5) . . . . ?
C20B C21B C22B C23B 1.3(9) . . . . ?
C21B C22B C23B C24B -1.4(10) . . . . ?
C22B C23B C24B C25B 1.9(10) . . . . ?
C23B C24B C25B C20B -2.2(10) . . . . ?
C21B C20B C25B C24B 2.0(9) . . . . ?
C2B C20B C25B C24B -175.8(6) . . . . ?
C2B C3B C26B C31B 47.3(8) . . . . ?
N2B C3B C26B C31B -135.5(5) . . . . ?
C2B C3B C26B C27B -131.8(6) . . . . ?
N2B C3B C26B C27B 45.3(7) . . . . ?
C31B C26B C27B C28B 1.3(7) . . . . ?
C3B C26B C27B C28B -179.6(5) . . . . ?
C26B C27B C28B C29B -0.6(8) . . . . ?
C27B C28B C29B C30B -1.2(8) . . . . ?
C28B C29B C30B C31B 2.3(9) . . . . ?
C29B C30B C31B C26B -1.6(8) . . . . ?
C27B C26B C31B C30B -0.2(8) . . . . ?
C3B C26B C31B C30B -179.3(5) . . . . ?
N2B C1B N1B C2B 0.3(6) . . . . ?
N2B C1B N1B C17B -179.0(5) . . . . ?
C3B C2B N1B C1B 0.6(6) . . . . ?
C20B C2B N1B C1B 178.8(5) . . . . ?
C3B C2B N1B C17B 179.9(5) . . . . ?
C20B C2B N1B C17B -1.9(8) . . . . ?
C19B C17B N1B C1B 69.0(7) . . . . ?
C18B C17B N1B C1B -55.4(8) . . . . ?
C19B C17B N1B C2B -110.2(6) . . . . ?
C18B C17B N1B C2B 125.4(6) . . . . ?
N1B C1B N2B C3B -1.1(6) . . . . ?
N1B C1B N2B C4B 164.9(4) . . . . ?
C2B C3B N2B C1B 1.5(6) . . . . ?
C26B C3B N2B C1B -176.2(5) . . . . ?
C2B C3B N2B C4B -163.3(5) . . . . ?
C26B C3B N2B C4B 19.0(8) . . . . ?
C5B C4B N2B C1B 58.8(6) . . . . ?
C9B C4B N2B C1B -65.9(6) . . . . ?
C5B C4B N2B C3B -138.3(5) . . . . ?
C9B C4B N2B C3B 97.1(6) . . . . ?
C11B C10B N3B C9B -176.8(4) . . . . ?
C8B C9B N3B C10B -130.6(5) . . . . ?
C4B C9B N3B C10B 109.7(5) . . . . ?
