#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:14:32 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179717 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/19/7001977.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_7001977
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 syn
_chemical_formula_moiety         '2(C18 H26 N3), 2(C24 H20 B), 3(C6 H12)'
_chemical_formula_sum            'C102 H128 B2 N6'
_chemical_formula_weight         1459.72
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 114.9760(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.5255(14)
_cell_length_b                   10.9535(8)
_cell_length_c                   21.0834(15)
_cell_measurement_reflns_used    6097
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.98
_cell_measurement_theta_min      2.19
_cell_volume                     4087.5(5)
_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, 1997)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0244
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            42956
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.07
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2.03; (Sheldrick)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.480
_refine_diff_density_min         -0.714
_refine_diff_density_rms         0.087
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   1(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1047
_refine_ls_number_reflns         20011
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1016
_refine_ls_R_factor_gt           0.0882
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1788P)²+3.2500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2570
_refine_ls_wR_factor_ref         0.2741
_reflns_number_gt                16752
_reflns_number_total             20011
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b909290k.txt
_cod_data_source_block           compound1b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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)
_cod_database_code               7001977
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, 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
C1 C 0.76126(17) 0.1761(3) 0.52802(17) 0.0299(7) Uani 1 1 d . . .
H1 H 0.7655 0.2079 0.5714 0.036 Uiso 1 1 calc R . .
C2 C 0.7290(2) 0.1507(4) 0.41531(18) 0.0342(7) Uani 1 1 d . . .
H2 H 0.7057 0.1633 0.3661 0.041 Uiso 1 1 calc R . .
C3 C 0.77688(18) 0.0608(3) 0.44923(17) 0.0274(6) Uani 1 1 d . . .
C4 C 0.85354(18) 0.0033(3) 0.57760(16) 0.0292(6) Uani 1 1 d . . .
H4 H 0.8723 -0.0626 0.5562 0.035 Uiso 1 1 calc R . .
C5 C 0.8149(2) -0.0575(4) 0.6196(2) 0.0404(9) Uani 1 1 d . . .
H5A H 0.7927 0.0059 0.6387 0.048 Uiso 1 1 calc R . .
H5B H 0.7736 -0.1111 0.5885 0.048 Uiso 1 1 calc R . .
C6 C 0.8722(2) -0.1331(5) 0.6798(2) 0.0509(11) Uani 1 1 d . . .
H6A H 0.8473 -0.1679 0.7080 0.061 Uiso 1 1 calc R . .
H6B H 0.8906 -0.2015 0.6605 0.061 Uiso 1 1 calc R . .
C7 C 0.9378(2) -0.0557(6) 0.7255(2) 0.0617(15) Uani 1 1 d . . .
H7A H 0.9751 -0.1071 0.7626 0.074 Uiso 1 1 calc R . .
H7B H 0.9199 0.0078 0.7484 0.074 Uiso 1 1 calc R . .
C8 C 0.9760(2) 0.0059(5) 0.6833(2) 0.0488(10) Uani 1 1 d . . .
H8A H 0.9983 -0.0579 0.6645 0.059 Uiso 1 1 calc R . .
H8B H 1.0176 0.0586 0.7149 0.059 Uiso 1 1 calc R . .
C9 C 0.92065(19) 0.0836(4) 0.62216(17) 0.0354(8) Uani 1 1 d . . .
H9 H 0.9016 0.1513 0.6422 0.042 Uiso 1 1 calc R . .
C10 C 0.6703(2) 0.3317(3) 0.45345(19) 0.0329(7) Uani 1 1 d . . .
H10 H 0.6811 0.3700 0.4997 0.039 Uiso 1 1 calc R . .
C11 C 0.5878(2) 0.2945(4) 0.4201(3) 0.0463(10) Uani 1 1 d . . .
H11A H 0.5731 0.2731 0.3710 0.069 Uiso 1 1 calc R . .
H11B H 0.5566 0.3626 0.4229 0.069 Uiso 1 1 calc R . .
H11C H 0.5803 0.2238 0.4450 0.069 Uiso 1 1 calc R . .
C12 C 0.6885(2) 0.4241(4) 0.4095(2) 0.0392(8) Uani 1 1 d . . .
H12A H 0.7431 0.4388 0.4300 0.059 Uiso 1 1 calc R . .
H12B H 0.6620 0.5007 0.4081 0.059 Uiso 1 1 calc R . .
H12C H 0.6722 0.3924 0.3618 0.059 Uiso 1 1 calc R . .
C13 C 0.80787(19) -0.0413(3) 0.42214(17) 0.0288(7) Uani 1 1 d . . .
C14 C 0.8642(2) -0.0165(4) 0.40116(19) 0.0350(8) Uani 1 1 d . . .
H14 H 0.8819 0.0646 0.4023 0.042 Uiso 1 1 calc R . .
C15 C 0.8953(2) -0.1129(4) 0.3780(2) 0.0423(9) Uani 1 1 d . . .
H15 H 0.9352 -0.0977 0.3644 0.051 Uiso 1 1 calc R . .
C16 C 0.8677(2) -0.2301(4) 0.3749(2) 0.0429(9) Uani 1 1 d . . .
H16 H 0.8890 -0.2955 0.3597 0.052 Uiso 1 1 calc R . .
C17 C 0.8098(3) -0.2522(4) 0.3937(2) 0.0446(9) Uani 1 1 d . . .
H17 H 0.7907 -0.3328 0.3906 0.054 Uiso 1 1 calc R . .
C18 C 0.7785(2) -0.1584(4) 0.41744(19) 0.0347(7) Uani 1 1 d . . .
H18 H 0.7381 -0.1740 0.4301 0.042 Uiso 1 1 calc R . .
N1 N 0.71962(16) 0.2228(3) 0.46602(15) 0.0313(6) Uani 1 1 d . . .
N2 N 0.79674(15) 0.0766(3) 0.51996(14) 0.0286(6) Uani 1 1 d . . .
N3 N 0.96019(19) 0.1378(4) 0.58353(19) 0.0433(8) Uani 1 1 d . . .
H3B H 0.986(4) 0.084(7) 0.571(4) 0.10(2) Uiso 1 1 d . . .
H3A H 0.928(2) 0.187(4) 0.549(2) 0.025(9) Uiso 1 1 d . . .
C19 C 0.2306(3) 0.0654(4) 0.9744(2) 0.0458(10) Uani 1 1 d . . .
H19 H 0.2215 0.0236 0.9321 0.055 Uiso 1 1 calc R . .
C20 C 0.2768(2) 0.1140(3) 1.08517(19) 0.0325(7) Uani 1 1 d . . .
H20 H 0.3056 0.1116 1.1344 0.039 Uiso 1 1 calc R . .
C21 C 0.2230(2) 0.1973(4) 1.04969(18) 0.0344(8) Uani 1 1 d . . .
C22 C 0.1347(3) 0.2311(4) 0.9197(2) 0.0622(15) Uani 1 1 d . . .
H22 H 0.1237 0.3010 0.9445 0.075 Uiso 1 1 calc R . .
C23 C 0.0566(3) 0.1538(6) 0.8932(5) 0.157(6) Uani 1 1 d . . .
H23A H 0.0351 0.1514 0.9282 0.188 Uiso 1 1 calc R . .
H23B H 0.0615 0.0701 0.8779 0.188 Uiso 1 1 calc R . .
C24 C 0.0084(3) 0.2500(7) 0.8248(3) 0.082(2) Uani 1 1 d . . .
H24A H -0.0392 0.2074 0.7952 0.098 Uiso 1 1 calc R . .
H24B H -0.0062 0.3213 0.8452 0.098 Uiso 1 1 calc R . .
C25 C 0.0373(3) 0.2990(7) 0.7772(3) 0.0759(17) Uani 1 1 d . . .
H25A H -0.0006 0.3542 0.7432 0.091 Uiso 1 1 calc R . .
H25B H 0.0472 0.2316 0.7509 0.091 Uiso 1 1 calc R . .
C26 C 0.1104(5) 0.3692(5) 0.8183(2) 0.100(3) Uani 1 1 d . . .
H26A H 0.0983 0.4439 0.8380 0.120 Uiso 1 1 calc R . .
H26B H 0.1321 0.3952 0.7857 0.120 Uiso 1 1 calc R . .
C27 C 0.1705(3) 0.2951(5) 0.8786(3) 0.0564(13) Uani 1 1 d . . .
H27 H 0.1858 0.2283 0.8549 0.068 Uiso 1 1 calc R . .
C28 C 0.3353(2) -0.0704(4) 1.0522(2) 0.0411(9) Uani 1 1 d . . .
H28 H 0.3271 -0.1099 1.0067 0.049 Uiso 1 1 calc R . .
C29 C 0.3208(2) -0.1646(4) 1.0980(2) 0.0421(9) Uani 1 1 d . . .
H29A H 0.3320 -0.1287 1.1439 0.063 Uiso 1 1 calc R . .
H29B H 0.3534 -0.2356 1.1038 0.063 Uiso 1 1 calc R . .
H29C H 0.2678 -0.1900 1.0758 0.063 Uiso 1 1 calc R . .
C30 C 0.4166(3) -0.0210(5) 1.0863(3) 0.0552(12) Uani 1 1 d . . .
H30A H 0.4236 0.0396 1.0554 0.083 Uiso 1 1 calc R . .
H30B H 0.4523 -0.0884 1.0942 0.083 Uiso 1 1 calc R . .
H30C H 0.4257 0.0173 1.1312 0.083 Uiso 1 1 calc R . .
C31 C 0.1945(2) 0.3035(4) 1.07450(18) 0.0341(7) Uani 1 1 d . . .
C32 C 0.2275(2) 0.4167(4) 1.0804(2) 0.0424(9) Uani 1 1 d . . .
H32 H 0.2693 0.4266 1.0689 0.051 Uiso 1 1 calc R . .
C33 C 0.1996(3) 0.5166(4) 1.1031(2) 0.0472(10) Uani 1 1 d . . .
H33 H 0.2221 0.5948 1.1069 0.057 Uiso 1 1 calc R . .
C34 C 0.1389(3) 0.5015(5) 1.1200(2) 0.0499(11) Uani 1 1 d . . .
H34 H 0.1195 0.5695 1.1351 0.060 Uiso 1 1 calc R . .
C35 C 0.1067(3) 0.3881(6) 1.1150(2) 0.0568(13) Uani 1 1 d . . .
H35 H 0.0655 0.3779 1.1272 0.068 Uiso 1 1 calc R . .
C36 C 0.1341(2) 0.2887(5) 1.0922(2) 0.0471(10) Uani 1 1 d . . .
H36 H 0.1116 0.2106 1.0886 0.057 Uiso 1 1 calc R . .
N4 N 0.28247(18) 0.0337(3) 1.03757(16) 0.0352(7) Uani 1 1 d . . .
N5 N 0.1939(2) 0.1635(3) 0.97930(16) 0.0420(8) Uani 1 1 d . . .
N6 N 0.2357(3) 0.3545(5) 0.9181(3) 0.0736(13) Uani 1 1 d D . .
H6C H 0.206(4) 0.407(6) 0.933(4) 0.110 Uiso 1 1 d D . .
H6D H 0.250(4) 0.387(7) 0.884(3) 0.110 Uiso 1 1 d D . .
B1 B 0.23269(19) 0.9609(3) 0.27931(18) 0.0248(7) Uani 1 1 d . . .
C37 C 0.26877(17) 0.8235(3) 0.30114(17) 0.0250(6) Uani 1 1 d . . .
C38 C 0.23827(19) 0.7157(3) 0.26340(19) 0.0299(7) Uani 1 1 d . . .
H38 H 0.1939 0.7210 0.2208 0.036 Uiso 1 1 calc R . .
C39 C 0.2711(2) 0.6008(3) 0.2864(2) 0.0342(7) Uani 1 1 d . . .
H39 H 0.2496 0.5300 0.2593 0.041 Uiso 1 1 calc R . .
C40 C 0.3356(2) 0.5910(4) 0.3494(2) 0.0358(8) Uani 1 1 d . . .
H40 H 0.3584 0.5136 0.3652 0.043 Uiso 1 1 calc R . .
C41 C 0.36565(19) 0.6930(4) 0.38810(19) 0.0330(7) Uani 1 1 d . . .
H41 H 0.4090 0.6862 0.4314 0.040 Uiso 1 1 calc R . .
C42 C 0.33365(17) 0.8069(3) 0.36495(17) 0.0279(7) Uani 1 1 d . . .
H42 H 0.3561 0.8764 0.3930 0.033 Uiso 1 1 calc R . .
C43 C 0.15875(18) 0.9706(3) 0.20350(17) 0.0290(7) Uani 1 1 d . . .
C44 C 0.09418(19) 1.0377(4) 0.1941(2) 0.0364(8) Uani 1 1 d . . .
H44 H 0.0928 1.0761 0.2339 0.044 Uiso 1 1 calc R . .
C45 C 0.0322(2) 1.0518(4) 0.1306(2) 0.0507(11) Uani 1 1 d . . .
H45 H -0.0102 1.0983 0.1274 0.061 Uiso 1 1 calc R . .
C46 C 0.0331(3) 0.9969(5) 0.0714(2) 0.0537(12) Uani 1 1 d . . .
H46 H -0.0093 1.0042 0.0274 0.064 Uiso 1 1 calc R . .
C47 C 0.0957(3) 0.9320(5) 0.0771(2) 0.0525(12) Uani 1 1 d . . .
H47 H 0.0969 0.8955 0.0367 0.063 Uiso 1 1 calc R . .
C48 C 0.1577(2) 0.9194(4) 0.14198(19) 0.0385(8) Uani 1 1 d . . .
H48 H 0.2005 0.8748 0.1445 0.046 Uiso 1 1 calc R . .
C49 C 0.29647(17) 1.0570(3) 0.27547(16) 0.0247(6) Uani 1 1 d . . .
C50 C 0.36752(18) 1.0206(3) 0.28086(18) 0.0289(7) Uani 1 1 d . . .
H50 H 0.3809 0.9367 0.2881 0.035 Uiso 1 1 calc R . .
C51 C 0.41969(19) 1.1044(3) 0.27585(19) 0.0299(7) Uani 1 1 d . . .
H51 H 0.4681 1.0768 0.2817 0.036 Uiso 1 1 calc R . .
C52 C 0.40129(19) 1.2256(3) 0.26255(18) 0.0314(7) Uani 1 1 d . . .
H52 H 0.4363 1.2820 0.2587 0.038 Uiso 1 1 calc R . .
C53 C 0.3302(2) 1.2641(3) 0.25482(17) 0.0306(7) Uani 1 1 d . . .
H53 H 0.3161 1.3474 0.2451 0.037 Uiso 1 1 calc R . .
C54 C 0.27951(18) 1.1796(3) 0.26141(17) 0.0274(6) Uani 1 1 d . . .
H54 H 0.2313 1.2079 0.2560 0.033 Uiso 1 1 calc R . .
C55 C 0.20577(16) 0.9954(3) 0.34114(17) 0.0260(6) Uani 1 1 d . . .
C56 C 0.2331(2) 1.0941(4) 0.38824(19) 0.0370(8) Uani 1 1 d . . .
H56 H 0.2697 1.1474 0.3847 0.044 Uiso 1 1 calc R . .
C57 C 0.2076(3) 1.1151(4) 0.4398(2) 0.0466(10) Uani 1 1 d . . .
H57 H 0.2281 1.1810 0.4715 0.056 Uiso 1 1 calc R . .
C58 C 0.1532(2) 1.0422(4) 0.4457(2) 0.0401(9) Uani 1 1 d . . .
H58 H 0.1352 1.0588 0.4802 0.048 Uiso 1 1 calc R . .
C59 C 0.1251(2) 0.9443(4) 0.4007(2) 0.0378(8) Uani 1 1 d . . .
H59 H 0.0878 0.8925 0.4042 0.045 Uiso 1 1 calc R . .
C60 C 0.15173(19) 0.9223(4) 0.3503(2) 0.0351(8) Uani 1 1 d . . .
H60 H 0.1323 0.8538 0.3204 0.042 Uiso 1 1 calc R . .
B2 B 0.22528(19) 0.8074(3) 0.77861(19) 0.0245(7) Uani 1 1 d . . .
C61 C 0.19901(16) 0.7697(3) 0.84103(16) 0.0239(6) Uani 1 1 d . . .
C62 C 0.2339(2) 0.6828(3) 0.89210(19) 0.0318(7) Uani 1 1 d . . .
H62 H 0.2744 0.6371 0.8904 0.038 Uiso 1 1 calc R . .
C63 C 0.2121(2) 0.6591(4) 0.9463(2) 0.0388(8) Uani 1 1 d . . .
H63 H 0.2382 0.5997 0.9810 0.047 Uiso 1 1 calc R . .
C64 C 0.1519(2) 0.7233(4) 0.94896(19) 0.0355(8) Uani 1 1 d . . .
H64 H 0.1356 0.7068 0.9846 0.043 Uiso 1 1 calc R . .
C65 C 0.11614(18) 0.8118(4) 0.89878(18) 0.0334(7) Uani 1 1 d . . .
H65 H 0.0751 0.8565 0.9002 0.040 Uiso 1 1 calc R . .
C66 C 0.13980(18) 0.8354(3) 0.84651(17) 0.0290(7) Uani 1 1 d . . .
H66 H 0.1153 0.8979 0.8134 0.035 Uiso 1 1 calc R . .
C67 C 0.26168(17) 0.9439(3) 0.80175(17) 0.0255(6) Uani 1 1 d . . .
C68 C 0.32717(19) 0.9559(3) 0.86469(18) 0.0299(7) Uani 1 1 d . . .
H68 H 0.3487 0.8845 0.8912 0.036 Uiso 1 1 calc R . .
C69 C 0.3620(2) 1.0682(4) 0.8900(2) 0.0349(8) Uani 1 1 d . . .
H69 H 0.4060 1.0724 0.9329 0.042 Uiso 1 1 calc R . .
C70 C 0.3313(2) 1.1747(3) 0.8513(2) 0.0363(8) Uani 1 1 d . . .
H70 H 0.3550 1.2515 0.8672 0.044 Uiso 1 1 calc R . .
C71 C 0.2676(2) 1.1665(3) 0.7911(2) 0.0358(8) Uani 1 1 d . . .
H71 H 0.2464 1.2385 0.7651 0.043 Uiso 1 1 calc R . .
C72 C 0.23196(19) 1.0531(3) 0.76633(18) 0.0286(6) Uani 1 1 d . . .
H72 H 0.1866 1.0508 0.7245 0.034 Uiso 1 1 calc R . .
C73 C 0.28858(16) 0.7134(3) 0.77380(16) 0.0236(6) Uani 1 1 d . . .
C74 C 0.35907(18) 0.7486(3) 0.77695(17) 0.0266(6) Uani 1 1 d . . .
H74 H 0.3724 0.8326 0.7837 0.032 Uiso 1 1 calc R . .
C75 C 0.41043(19) 0.6671(3) 0.77075(19) 0.0313(7) Uani 1 1 d . . .
H75 H 0.4573 0.6959 0.7729 0.038 Uiso 1 1 calc R . .
C76 C 0.39319(18) 0.5430(3) 0.76138(18) 0.0299(7) Uani 1 1 d . . .
H76 H 0.4284 0.4861 0.7583 0.036 Uiso 1 1 calc R . .
C77 C 0.32337(19) 0.5044(3) 0.75663(18) 0.0319(7) Uani 1 1 d . . .
H77 H 0.3104 0.4203 0.7494 0.038 Uiso 1 1 calc R . .
C78 C 0.27253(18) 0.5867(3) 0.76228(18) 0.0274(6) Uani 1 1 d . . .
H78 H 0.2251 0.5574 0.7583 0.033 Uiso 1 1 calc R . .
C79 C 0.15172(17) 0.8005(3) 0.70260(17) 0.0263(6) Uani 1 1 d . . .
C80 C 0.1495(2) 0.8552(4) 0.64189(18) 0.0355(8) Uani 1 1 d . . .
H80 H 0.1921 0.9015 0.6452 0.043 Uiso 1 1 calc R . .
C81 C 0.0884(2) 0.8454(5) 0.5768(2) 0.0453(10) Uani 1 1 d . . .
H81 H 0.0894 0.8872 0.5377 0.054 Uiso 1 1 calc R . .
C82 C 0.0258(2) 0.7751(5) 0.5684(2) 0.0487(11) Uani 1 1 d . . .
H82 H -0.0159 0.7673 0.5240 0.058 Uiso 1 1 calc R . .
C83 C 0.0262(2) 0.7165(5) 0.6271(2) 0.0420(9) Uani 1 1 d . . .
H83 H -0.0157 0.6674 0.6228 0.050 Uiso 1 1 calc R . .
C84 C 0.08715(18) 0.7291(4) 0.69188(19) 0.0320(7) Uani 1 1 d . . .
H84 H 0.0855 0.6880 0.7309 0.038 Uiso 1 1 calc R . .
C85 C 0.38499(18) 0.2696(4) 0.55827(18) 0.0331(7) Uani 1 1 d . . .
H85A H 0.3332 0.3005 0.5304 0.040 Uiso 1 1 calc R . .
H85B H 0.3835 0.2156 0.5953 0.040 Uiso 1 1 calc R . .
C86 C 0.4101(2) 0.2019(5) 0.5142(2) 0.0458(10) Uani 1 1 d . . .
H86A H 0.3746 0.1341 0.4916 0.055 Uiso 1 1 calc R . .
H86B H 0.4606 0.1667 0.5425 0.055 Uiso 1 1 calc R . .
C87 C 0.4140(2) 0.2865(4) 0.4587(2) 0.0446(9) Uani 1 1 d . . .
H87A H 0.4311 0.2398 0.4279 0.053 Uiso 1 1 calc R . .
H87B H 0.3629 0.3190 0.4296 0.053 Uiso 1 1 calc R . .
C88 C 0.46350(18) 0.3837(3) 0.48880(18) 0.0291(7) Uani 1 1 d . . .
H88A H 0.4640 0.4384 0.4516 0.035 Uiso 1 1 calc R . .
H88B H 0.5153 0.3521 0.5155 0.035 Uiso 1 1 calc R . .
C89 C 0.4399(3) 0.4502(5) 0.5344(3) 0.0527(11) Uani 1 1 d . . .
H89A H 0.3899 0.4878 0.5067 0.063 Uiso 1 1 calc R . .
H89B H 0.4764 0.5167 0.5572 0.063 Uiso 1 1 calc R . .
C90 C 0.4345(3) 0.3694(6) 0.5894(3) 0.0620(14) Uani 1 1 d . . .
H90A H 0.4854 0.3381 0.6202 0.074 Uiso 1 1 calc R . .
H90B H 0.4156 0.4173 0.6186 0.074 Uiso 1 1 calc R . .
C91A C 0.52922(17) 0.5100(3) 0.26780(16) 0.0205(5) Uani 0.783(8) 1 d P A 1
H91A H 0.4997 0.4746 0.2209 0.025 Uiso 0.783(8) 1 calc PR A 1
H91B H 0.5586 0.4439 0.2997 0.025 Uiso 0.783(8) 1 calc PR A 1
C92A C 0.4801(3) 0.5654(5) 0.2933(3) 0.0373(12) Uani 0.783(8) 1 d P A 1
H92A H 0.5103 0.6014 0.3399 0.045 Uiso 0.783(8) 1 calc PR A 1
H92B H 0.4465 0.5025 0.2987 0.045 Uiso 0.783(8) 1 calc PR A 1
C93A C 0.4324(3) 0.6646(5) 0.2437(3) 0.0338(11) Uani 0.783(8) 1 d P A 1
H93A H 0.4022 0.6299 0.1968 0.041 Uiso 0.783(8) 1 calc PR A 1
H93B H 0.3975 0.7011 0.2615 0.041 Uiso 0.783(8) 1 calc PR A 1
C94A C 0.48463(18) 0.7572(3) 0.24003(17) 0.0235(6) Uani 0.783(8) 1 d P A 1
H94A H 0.4558 0.8251 0.2095 0.028 Uiso 0.783(8) 1 calc PR A 1
H94B H 0.5151 0.7905 0.2873 0.028 Uiso 0.783(8) 1 calc PR A 1
C95A C 0.5326(3) 0.7045(4) 0.2131(3) 0.0322(11) Uani 0.783(8) 1 d P A 1
H95A H 0.5662 0.7677 0.2080 0.039 Uiso 0.783(8) 1 calc PR A 1
H95B H 0.5023 0.6687 0.1664 0.039 Uiso 0.783(8) 1 calc PR A 1
C96A C 0.5800(4) 0.6047(6) 0.2640(4) 0.0389(13) Uani 0.783(8) 1 d P A 1
H96A H 0.6161 0.5691 0.2475 0.047 Uiso 0.783(8) 1 calc PR A 1
H96B H 0.6090 0.6403 0.3110 0.047 Uiso 0.783(8) 1 calc PR A 1
C91B C 0.52922(17) 0.5100(3) 0.26780(16) 0.0205(5) Uani 0.217(8) 1 d PD A 2
H91C H 0.5547 0.5100 0.3196 0.025 Uiso 0.217(8) 1 calc PR A 2
H91D H 0.5286 0.4257 0.2507 0.025 Uiso 0.217(8) 1 calc PR A 2
C92B C 0.4460(9) 0.5625(15) 0.2410(10) 0.035(4) Uani 0.217(8) 1 d P A 2
H92C H 0.4226 0.5705 0.1894 0.042 Uiso 0.217(8) 1 calc PR A 2
H92D H 0.4142 0.5078 0.2548 0.042 Uiso 0.217(8) 1 calc PR A 2
C93B C 0.4533(12) 0.6821(19) 0.2740(12) 0.038(5) Uani 0.217(8) 1 d PU A 2
H93C H 0.4033 0.7133 0.2679 0.045 Uiso 0.217(8) 1 calc PR A 2
H93D H 0.4867 0.6774 0.3246 0.045 Uiso 0.217(8) 1 calc PR A 2
C94B C 0.48463(18) 0.7572(3) 0.24003(17) 0.0235(6) Uani 0.217(8) 1 d P A 2
H94C H 0.4839 0.8438 0.2531 0.028 Uiso 0.217(8) 1 calc PR A 2
H94D H 0.4574 0.7490 0.1886 0.028 Uiso 0.217(8) 1 calc PR A 2
C95B C 0.5718(10) 0.7056(19) 0.2685(13) 0.049(6) Uani 0.217(8) 1 d PD A 2
H95C H 0.6024 0.7590 0.2526 0.059 Uiso 0.217(8) 1 calc PR A 2
H95D H 0.5960 0.7020 0.3202 0.059 Uiso 0.217(8) 1 calc PR A 2
C96B C 0.5653(17) 0.5891(15) 0.2399(15) 0.047(8) Uani 0.217(8) 1 d PDU A 2
H96C H 0.5362 0.5935 0.1885 0.056 Uiso 0.217(8) 1 calc PR A 2
H96D H 0.6163 0.5571 0.2499 0.056 Uiso 0.217(8) 1 calc PR A 2
C97 C 0.4448(3) 0.3288(5) 0.0356(3) 0.0569(12) Uani 1 1 d . . .
H97A H 0.4804 0.2605 0.0568 0.068 Uiso 1 1 calc R . .
H97B H 0.3941 0.2935 0.0083 0.068 Uiso 1 1 calc R . .
C98 C 0.4424(3) 0.4078(6) 0.0924(2) 0.0566(12) Uani 1 1 d . . .
H98A H 0.4238 0.3594 0.1216 0.068 Uiso 1 1 calc R . .
H98B H 0.4940 0.4365 0.1227 0.068 Uiso 1 1 calc R . .
C99 C 0.39380(18) 0.5111(4) 0.06384(18) 0.0323(7) Uani 1 1 d . . .
H99A H 0.3412 0.4831 0.0370 0.039 Uiso 1 1 calc R . .
H99B H 0.3951 0.5644 0.1023 0.039 Uiso 1 1 calc R . .
C100 C 0.4178(2) 0.5770(5) 0.0200(2) 0.0469(10) Uani 1 1 d . . .
H10A H 0.4692 0.6094 0.0478 0.056 Uiso 1 1 calc R . .
H10B H 0.3835 0.6472 -0.0003 0.056 Uiso 1 1 calc R . .
C101 C 0.4185(2) 0.4979(4) -0.0382(2) 0.0459(9) Uani 1 1 d . . .
H10C H 0.3667 0.4693 -0.0679 0.055 Uiso 1 1 calc R . .
H10D H 0.4367 0.5459 -0.0678 0.055 Uiso 1 1 calc R . .
C102 C 0.46737(19) 0.3946(3) -0.00895(19) 0.0318(7) Uani 1 1 d . . .
H10E H 0.4660 0.3408 -0.0472 0.038 Uiso 1 1 calc R . .
H10F H 0.5200 0.4233 0.0174 0.038 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'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N2 109.0(3) . . ?
N1 C1 H1 125.5 . . ?
N2 C1 H1 125.5 . . ?
C3 C2 N1 107.1(3) . . ?
C3 C2 H2 126.5 . . ?
N1 C2 H2 126.5 . . ?
C2 C3 N2 107.4(3) . . ?
C2 C3 C13 130.6(3) . . ?
N2 C3 C13 122.0(3) . . ?
N2 C4 C9 110.0(3) . . ?
N2 C4 C5 109.1(3) . . ?
C9 C4 C5 113.4(3) . . ?
N2 C4 H4 108.1 . . ?
C9 C4 H4 108.1 . . ?
C5 C4 H4 108.1 . . ?
C6 C5 C4 110.3(3) . . ?
C6 C5 H5A 109.6 . . ?
C4 C5 H5A 109.6 . . ?
C6 C5 H5B 109.6 . . ?
C4 C5 H5B 109.6 . . ?
H5A C5 H5B 108.1 . . ?
C7 C6 C5 110.7(4) . . ?
C7 C6 H6A 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
C6 C7 C8 111.5(4) . . ?
C6 C7 H7A 109.3 . . ?
C8 C7 H7A 109.3 . . ?
C6 C7 H7B 109.3 . . ?
C8 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
C7 C8 C9 112.7(3) . . ?
C7 C8 H8A 109.1 . . ?
C9 C8 H8A 109.1 . . ?
C7 C8 H8B 109.1 . . ?
C9 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
N3 C9 C4 114.1(3) . . ?
N3 C9 C8 109.9(3) . . ?
C4 C9 C8 108.2(4) . . ?
N3 C9 H9 108.1 . . ?
C4 C9 H9 108.1 . . ?
C8 C9 H9 108.1 . . ?
N1 C10 C12 110.1(3) . . ?
N1 C10 C11 110.4(3) . . ?
C12 C10 C11 112.0(3) . . ?
N1 C10 H10 108.1 . . ?
C12 C10 H10 108.1 . . ?
C11 C10 H10 108.1 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 121.4(3) . . ?
C14 C13 C3 118.9(3) . . ?
C18 C13 C3 119.7(3) . . ?
C13 C14 C15 119.1(4) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
C16 C15 C14 119.7(4) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C17 C16 C15 120.3(4) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 121.0(4) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C17 C18 C13 118.4(3) . . ?
C17 C18 H18 120.8 . . ?
C13 C18 H18 120.8 . . ?
C1 N1 C2 108.3(3) . . ?
C1 N1 C10 124.8(3) . . ?
C2 N1 C10 126.9(3) . . ?
C1 N2 C3 108.3(3) . . ?
C1 N2 C4 125.6(3) . . ?
C3 N2 C4 125.9(3) . . ?
C9 N3 H3B 113(5) . . ?
C9 N3 H3A 109(2) . . ?
H3B N3 H3A 117(5) . . ?
N5 C19 N4 110.0(4) . . ?
N5 C19 H19 125.0 . . ?
N4 C19 H19 125.0 . . ?
C21 C20 N4 108.1(3) . . ?
C21 C20 H20 125.9 . . ?
N4 C20 H20 125.9 . . ?
C20 C21 N5 106.4(4) . . ?
C20 C21 C31 130.9(3) . . ?
N5 C21 C31 122.7(3) . . ?
N5 C22 C27 109.6(4) . . ?
N5 C22 C23 108.1(4) . . ?
C27 C22 C23 130.2(6) . . ?
N5 C22 H22 101.6 . . ?
C27 C22 H22 101.6 . . ?
C23 C22 H22 101.6 . . ?
C22 C23 C24 94.1(6) . . ?
C22 C23 H23A 112.9 . . ?
C24 C23 H23A 112.9 . . ?
C22 C23 H23B 112.9 . . ?
C24 C23 H23B 112.9 . . ?
H23A C23 H23B 110.3 . . ?
C25 C24 C23 125.1(5) . . ?
C25 C24 H24A 106.0 . . ?
C23 C24 H24A 106.0 . . ?
C25 C24 H24B 106.0 . . ?
C23 C24 H24B 106.0 . . ?
H24A C24 H24B 106.3 . . ?
C24 C25 C26 109.8(5) . . ?
C24 C25 H25A 109.7 . . ?
C26 C25 H25A 109.7 . . ?
C24 C25 H25B 109.7 . . ?
C26 C25 H25B 109.7 . . ?
H25A C25 H25B 108.2 . . ?
C25 C26 C27 113.9(5) . . ?
C25 C26 H26A 108.8 . . ?
C27 C26 H26A 108.8 . . ?
C25 C26 H26B 108.8 . . ?
C27 C26 H26B 108.8 . . ?
H26A C26 H26B 107.7 . . ?
N6 C27 C22 114.5(4) . . ?
N6 C27 C26 116.3(5) . . ?
C22 C27 C26 110.1(5) . . ?
N6 C27 H27 104.9 . . ?
C22 C27 H27 104.9 . . ?
C26 C27 H27 104.9 . . ?
N4 C28 C29 110.8(3) . . ?
N4 C28 C30 108.5(4) . . ?
C29 C28 C30 111.9(4) . . ?
N4 C28 H28 108.5 . . ?
C29 C28 H28 108.5 . . ?
C30 C28 H28 108.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C36 119.9(4) . . ?
C32 C31 C21 120.6(4) . . ?
C36 C31 C21 119.5(4) . . ?
C31 C32 C33 120.0(4) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C34 C33 C32 119.7(4) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C35 C34 C33 120.1(4) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C34 C35 C36 120.3(4) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C35 C36 C31 119.9(4) . . ?
C35 C36 H36 120.1 . . ?
C31 C36 H36 120.1 . . ?
C19 N4 C20 107.5(3) . . ?
C19 N4 C28 125.2(3) . . ?
C20 N4 C28 127.3(3) . . ?
C19 N5 C21 107.9(3) . . ?
C19 N5 C22 126.1(4) . . ?
C21 N5 C22 125.8(4) . . ?
C27 N6 H6C 87(5) . . ?
C27 N6 H6D 103(5) . . ?
H6C N6 H6D 116(7) . . ?
C55 B1 C37 103.4(3) . . ?
C55 B1 C43 108.2(2) . . ?
C37 B1 C43 115.4(3) . . ?
C55 B1 C49 113.0(3) . . ?
C37 B1 C49 110.7(2) . . ?
C43 B1 C49 106.3(3) . . ?
C38 C37 C42 115.1(3) . . ?
C38 C37 B1 125.5(3) . . ?
C42 C37 B1 119.3(3) . . ?
C39 C38 C37 122.3(3) . . ?
C39 C38 H38 118.9 . . ?
C37 C38 H38 118.9 . . ?
C40 C39 C38 119.7(4) . . ?
C40 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
C41 C40 C39 119.6(3) . . ?
C41 C40 H40 120.2 . . ?
C39 C40 H40 120.2 . . ?
C40 C41 C42 120.7(3) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 H41 119.7 . . ?
C41 C42 C37 122.6(3) . . ?
C41 C42 H42 118.7 . . ?
C37 C42 H42 118.7 . . ?
C44 C43 C48 114.7(3) . . ?
C44 C43 B1 122.7(3) . . ?
C48 C43 B1 122.4(3) . . ?
C45 C44 C43 124.3(4) . . ?
C45 C44 H44 117.9 . . ?
C43 C44 H44 117.9 . . ?
C44 C45 C46 118.9(4) . . ?
C44 C45 H45 120.5 . . ?
C46 C45 H45 120.5 . . ?
C47 C46 C45 119.4(4) . . ?
C47 C46 H46 120.3 . . ?
C45 C46 H46 120.3 . . ?
C46 C47 C48 120.5(4) . . ?
C46 C47 H47 119.8 . . ?
C48 C47 H47 119.8 . . ?
C47 C48 C43 122.1(4) . . ?
C47 C48 H48 118.9 . . ?
C43 C48 H48 118.9 . . ?
C54 C49 C50 115.6(3) . . ?
C54 C49 B1 120.6(3) . . ?
C50 C49 B1 123.6(3) . . ?
C49 C50 C51 122.1(3) . . ?
C49 C50 H50 118.9 . . ?
C51 C50 H50 118.9 . . ?
C52 C51 C50 120.7(3) . . ?
C52 C51 H51 119.7 . . ?
C50 C51 H51 119.7 . . ?
C51 C52 C53 118.6(3) . . ?
C51 C52 H52 120.7 . . ?
C53 C52 H52 120.7 . . ?
C52 C53 C54 119.9(3) . . ?
C52 C53 H53 120.1 . . ?
C54 C53 H53 120.1 . . ?
C49 C54 C53 123.0(3) . . ?
C49 C54 H54 118.5 . . ?
C53 C54 H54 118.5 . . ?
C60 C55 C56 115.1(3) . . ?
C60 C55 B1 119.3(3) . . ?
C56 C55 B1 125.6(3) . . ?
C57 C56 C55 121.5(4) . . ?
C57 C56 H56 119.3 . . ?
C55 C56 H56 119.3 . . ?
C58 C57 C56 121.2(4) . . ?
C58 C57 H57 119.4 . . ?
C56 C57 H57 119.4 . . ?
C57 C58 C59 119.1(4) . . ?
C57 C58 H58 120.5 . . ?
C59 C58 H58 120.5 . . ?
C58 C59 C60 119.5(4) . . ?
C58 C59 H59 120.3 . . ?
C60 C59 H59 120.2 . . ?
C59 C60 C55 123.6(4) . . ?
C59 C60 H60 118.2 . . ?
C55 C60 H60 118.2 . . ?
C67 B2 C79 115.1(3) . . ?
C67 B2 C73 110.3(2) . . ?
C79 B2 C73 106.3(2) . . ?
C67 B2 C61 103.4(3) . . ?
C79 B2 C61 109.1(2) . . ?
C73 B2 C61 112.7(3) . . ?
C62 C61 C66 116.1(3) . . ?
C62 C61 B2 125.2(3) . . ?
C66 C61 B2 118.6(3) . . ?
C61 C62 C63 123.0(3) . . ?
C61 C62 H62 118.5 . . ?
C63 C62 H62 118.5 . . ?
C64 C63 C62 119.4(3) . . ?
C64 C63 H63 120.3 . . ?
C62 C63 H63 120.3 . . ?
C65 C64 C63 119.0(3) . . ?
C65 C64 H64 120.5 . . ?
C63 C64 H64 120.5 . . ?
C64 C65 C66 120.5(3) . . ?
C64 C65 H65 119.8 . . ?
C66 C65 H65 119.8 . . ?
C65 C66 C61 122.0(3) . . ?
C65 C66 H66 119.0 . . ?
C61 C66 H66 119.0 . . ?
C72 C67 C68 115.5(3) . . ?
C72 C67 B2 126.2(3) . . ?
C68 C67 B2 118.2(3) . . ?
C69 C68 C67 123.0(3) . . ?
C69 C68 H68 118.5 . . ?
C67 C68 H68 118.5 . . ?
C68 C69 C70 119.3(3) . . ?
C68 C69 H69 120.3 . . ?
C70 C69 H69 120.3 . . ?
C71 C70 C69 119.1(3) . . ?
C71 C70 H70 120.4 . . ?
C69 C70 H70 120.4 . . ?
C70 C71 C72 121.3(4) . . ?
C70 C71 H71 119.4 . . ?
C72 C71 H71 119.4 . . ?
C67 C72 C71 121.7(3) . . ?
C67 C72 H72 119.1 . . ?
C71 C72 H72 119.1 . . ?
C74 C73 C78 114.7(3) . . ?
C74 C73 B2 124.9(3) . . ?
C78 C73 B2 120.3(3) . . ?
C75 C74 C73 123.4(3) . . ?
C75 C74 H74 118.3 . . ?
C73 C74 H74 118.3 . . ?
C74 C75 C76 119.9(3) . . ?
C74 C75 H75 120.0 . . ?
C76 C75 H75 120.0 . . ?
C77 C76 C75 118.5(3) . . ?
C77 C76 H76 120.7 . . ?
C75 C76 H76 120.7 . . ?
C78 C77 C76 120.9(3) . . ?
C78 C77 H77 119.6 . . ?
C76 C77 H77 119.6 . . ?
C77 C78 C73 122.5(3) . . ?
C77 C78 H78 118.8 . . ?
C73 C78 H78 118.8 . . ?
C80 C79 C84 114.1(3) . . ?
C80 C79 B2 123.4(3) . . ?
C84 C79 B2 122.3(3) . . ?
C81 C80 C79 123.5(4) . . ?
C81 C80 H80 118.2 . . ?
C79 C80 H80 118.2 . . ?
C82 C81 C80 120.7(4) . . ?
C82 C81 H81 119.7 . . ?
C80 C81 H81 119.7 . . ?
C83 C82 C81 117.8(4) . . ?
C83 C82 H82 121.1 . . ?
C81 C82 H82 121.1 . . ?
C84 C83 C82 120.7(4) . . ?
C84 C83 H83 119.7 . . ?
C82 C83 H83 119.7 . . ?
C83 C84 C79 123.1(4) . . ?
C83 C84 H84 118.4 . . ?
C79 C84 H84 118.4 . . ?
C90 C85 C86 110.3(4) . . ?
C90 C85 H85A 109.6 . . ?
C86 C85 H85A 109.6 . . ?
C90 C85 H85B 109.6 . . ?
C86 C85 H85B 109.6 . . ?
H85A C85 H85B 108.1 . . ?
C85 C86 C87 109.1(4) . . ?
C85 C86 H86A 109.9 . . ?
C87 C86 H86A 109.9 . . ?
C85 C86 H86B 109.9 . . ?
C87 C86 H86B 109.9 . . ?
H86A C86 H86B 108.3 . . ?
C88 C87 C86 111.4(4) . . ?
C88 C87 H87A 109.3 . . ?
C86 C87 H87A 109.3 . . ?
C88 C87 H87B 109.3 . . ?
C86 C87 H87B 109.3 . . ?
H87A C87 H87B 108.0 . . ?
C87 C88 C89 109.6(3) . . ?
C87 C88 H88A 109.7 . . ?
C89 C88 H88A 109.7 . . ?
C87 C88 H88B 109.7 . . ?
C89 C88 H88B 109.7 . . ?
H88A C88 H88B 108.2 . . ?
C88 C89 C90 111.6(4) . . ?
C88 C89 H89A 109.3 . . ?
C90 C89 H89A 109.3 . . ?
C88 C89 H89B 109.3 . . ?
C90 C89 H89B 109.3 . . ?
H89A C89 H89B 108.0 . . ?
C85 C90 C89 110.6(4) . . ?
C85 C90 H90A 109.5 . . ?
C89 C90 H90A 109.5 . . ?
C85 C90 H90B 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 108.1 . . ?
C92A C91A C96A 107.5(4) . . ?
C92A C91A H91A 110.2 . . ?
C96A C91A H91A 110.2 . . ?
C92A C91A H91B 110.2 . . ?
C96A C91A H91B 110.2 . . ?
H91A C91A H91B 108.5 . . ?
C91A C92A C93A 111.1(4) . . ?
C91A C92A H92A 109.4 . . ?
C93A C92A H92A 109.4 . . ?
C91A C92A H92B 109.4 . . ?
C93A C92A H92B 109.4 . . ?
H92A C92A H92B 108.0 . . ?
C94A C93A C92A 107.1(4) . . ?
C94A C93A H93A 110.3 . . ?
C92A C93A H93A 110.3 . . ?
C94A C93A H93B 110.3 . . ?
C92A C93A H93B 110.3 . . ?
H93A C93A H93B 108.6 . . ?
C95A C94A C93A 109.6(3) . . ?
C95A C94A H94A 109.8 . . ?
C93A C94A H94A 109.8 . . ?
C95A C94A H94B 109.8 . . ?
C93A C94A H94B 109.8 . . ?
H94A C94A H94B 108.2 . . ?
C94A C95A C96A 108.3(4) . . ?
C94A C95A H95A 110.0 . . ?
C96A C95A H95A 110.0 . . ?
C94A C95A H95B 110.0 . . ?
C96A C95A H95B 110.0 . . ?
H95A C95A H95B 108.4 . . ?
C91A C96A C95A 108.8(5) . . ?
C91A C96A H96A 109.9 . . ?
C95A C96A H96A 109.9 . . ?
C91A C96A H96B 109.9 . . ?
C95A C96A H96B 109.9 . . ?
H96A C96A H96B 108.3 . . ?
C93B C92B H92C 110.5 . . ?
C93B C92B H92D 110.5 . . ?
H92C C92B H92D 108.7 . . ?
C92B C93B H93C 110.7 . . ?
C92B C93B H93D 110.7 . . ?
H93C C93B H93D 108.8 . . ?
C96B C95B H95C 110.7 . . ?
C96B C95B H95D 110.7 . . ?
H95C C95B H95D 108.8 . . ?
C95B C96B H96C 109.5 . . ?
C95B C96B H96D 109.5 . . ?
H96C C96B H96D 108.0 . . ?
C102 C97 C98 111.5(4) . . ?
C102 C97 H97A 109.3 . . ?
C98 C97 H97A 109.3 . . ?
C102 C97 H97B 109.3 . . ?
C98 C97 H97B 109.3 . . ?
H97A C97 H97B 108.0 . . ?
C99 C98 C97 111.1(4) . . ?
C99 C98 H98A 109.4 . . ?
C97 C98 H98A 109.4 . . ?
C99 C98 H98B 109.4 . . ?
C97 C98 H98B 109.4 . . ?
H98A C98 H98B 108.0 . . ?
C100 C99 C98 109.7(3) . . ?
C100 C99 H99A 109.7 . . ?
C98 C99 H99A 109.7 . . ?
C100 C99 H99B 109.7 . . ?
C98 C99 H99B 109.7 . . ?
H99A C99 H99B 108.2 . . ?
C99 C100 C101 111.2(4) . . ?
C99 C100 H10A 109.4 . . ?
C101 C100 H10A 109.4 . . ?
C99 C100 H10B 109.4 . . ?
C101 C100 H10B 109.4 . . ?
H10A C100 H10B 108.0 . . ?
C102 C101 C100 109.6(3) . . ?
C102 C101 H10C 109.7 . . ?
C100 C101 H10C 109.7 . . ?
C102 C101 H10D 109.7 . . ?
C100 C101 H10D 109.7 . . ?
H10C C101 H10D 108.2 . . ?
C97 C102 C101 110.7(4) . . ?
C97 C102 H10E 109.5 . . ?
C101 C102 H10E 109.5 . . ?
C97 C102 H10F 109.5 . . ?
C101 C102 H10F 109.5 . . ?
H10E C102 H10F 108.1 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.316(4) . ?
C1 N2 1.340(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.338(5) . ?
C2 N1 1.402(5) . ?
C2 H2 0.9500 . ?
C3 N2 1.384(4) . ?
C3 C13 1.495(5) . ?
C4 N2 1.488(4) . ?
C4 C9 1.527(5) . ?
C4 C5 1.537(5) . ?
C4 H4 1.0000 . ?
C5 C6 1.531(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.498(8) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.538(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.541(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 N3 1.464(5) . ?
C9 H9 1.0000 . ?
C10 N1 1.485(5) . ?
C10 C12 1.513(5) . ?
C10 C11 1.517(5) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.375(5) . ?
C13 C18 1.392(5) . ?
C14 C15 1.405(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.383(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.369(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.391(6) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
N3 H3B 0.89(8) . ?
N3 H3A 0.91(4) . ?
C19 N5 1.321(6) . ?
C19 N4 1.335(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.353(5) . ?
C20 N4 1.374(5) . ?
C20 H20 0.9500 . ?
C21 N5 1.396(5) . ?
C21 C31 1.477(6) . ?
C22 N5 1.495(5) . ?
C22 C27 1.498(7) . ?
C22 C23 1.624(9) . ?
C22 H22 1.0000 . ?
C23 C24 1.712(10) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.446(8) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.528(10) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.546(8) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 N6 1.357(8) . ?
C27 H27 1.0000 . ?
C28 N4 1.480(5) . ?
C28 C29 1.519(6) . ?
C28 C30 1.538(6) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.379(6) . ?
C31 C36 1.388(6) . ?
C32 C33 1.395(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.383(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.376(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.386(7) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
N6 H6C 0.96(2) . ?
N6 H6D 0.95(2) . ?
B1 C55 1.642(5) . ?
B1 C37 1.643(5) . ?
B1 C43 1.644(5) . ?
B1 C49 1.658(5) . ?
C37 C38 1.407(5) . ?
C37 C42 1.417(4) . ?
C38 C39 1.403(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.396(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.362(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.388(5) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.399(5) . ?
C43 C48 1.406(5) . ?
C44 C45 1.383(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.392(7) . ?
C45 H45 0.9500 . ?
C46 C47 1.375(8) . ?
C46 H46 0.9500 . ?
C47 C48 1.400(6) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C54 1.385(5) . ?
C49 C50 1.401(4) . ?
C50 C51 1.408(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.373(5) . ?
C51 H51 0.9500 . ?
C52 C53 1.392(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.405(5) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C60 1.402(5) . ?
C55 C56 1.411(5) . ?
C56 C57 1.393(5) . ?
C56 H56 0.9500 . ?
C57 C58 1.375(6) . ?
C57 H57 0.9500 . ?
C58 C59 1.383(6) . ?
C58 H58 0.9500 . ?
C59 C60 1.386(5) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
B2 C67 1.639(5) . ?
B2 C79 1.641(5) . ?
B2 C73 1.645(5) . ?
B2 C61 1.654(5) . ?
C61 C62 1.382(5) . ?
C61 C66 1.407(4) . ?
C62 C63 1.402(5) . ?
C62 H62 0.9500 . ?
C63 C64 1.390(6) . ?
C63 H63 0.9500 . ?
C64 C65 1.386(6) . ?
C64 H64 0.9500 . ?
C65 C66 1.388(5) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C72 1.400(5) . ?
C67 C68 1.407(5) . ?
C68 C69 1.397(5) . ?
C68 H68 0.9500 . ?
C69 C70 1.405(6) . ?
C69 H69 0.9500 . ?
C70 C71 1.355(6) . ?
C70 H70 0.9500 . ?
C71 C72 1.412(5) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 C74 1.404(4) . ?
C73 C78 1.421(5) . ?
C74 C75 1.390(5) . ?
C74 H74 0.9500 . ?
C75 C76 1.394(5) . ?
C75 H75 0.9500 . ?
C76 C77 1.390(5) . ?
C76 H76 0.9500 . ?
C77 C78 1.383(5) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C79 C80 1.397(5) . ?
C79 C84 1.418(5) . ?
C80 C81 1.391(5) . ?
C80 H80 0.9500 . ?
C81 C82 1.391(7) . ?
C81 H81 0.9500 . ?
C82 C83 1.391(7) . ?
C82 H82 0.9500 . ?
C83 C84 1.389(5) . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?
C85 C90 1.424(7) . ?
C85 C86 1.426(6) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 C87 1.520(6) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 C88 1.397(6) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 C89 1.430(6) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 C90 1.497(8) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91A C92A 1.419(5) . ?
C91A C96A 1.460(6) . ?
C91A H91A 0.9900 . ?
C91A H91B 0.9900 . ?
C92A C93A 1.522(8) . ?
C92A H92A 0.9900 . ?
C92A H92B 0.9900 . ?
C93A C94A 1.463(6) . ?
C93A H93A 0.9900 . ?
C93A H93B 0.9900 . ?
C94A C95A 1.409(5) . ?
C94A H94A 0.9900 . ?
C94A H94B 0.9900 . ?
C95A C96A 1.538(7) . ?
C95A H95A 0.9900 . ?
C95A H95B 0.9900 . ?
C96A H96A 0.9900 . ?
C96A H96B 0.9900 . ?
C92B C93B 1.46(3) . ?
C92B H92C 0.9900 . ?
C92B H92D 0.9900 . ?
C93B H93C 0.9900 . ?
C93B H93D 0.9900 . ?
C95B C96B 1.39(2) . ?
C95B H95C 0.9900 . ?
C95B H95D 0.9900 . ?
C96B H96C 0.9900 . ?
C96B H96D 0.9900 . ?
C97 C102 1.396(6) . ?
C97 C98 1.493(7) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C98 C99 1.436(6) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C99 C100 1.399(6) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C100 C101 1.507(6) . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C101 C102 1.440(5) . ?
C101 H10C 0.9900 . ?
C101 H10D 0.9900 . ?
C102 H10E 0.9900 . ?
C102 H10F 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C2 C3 N2 0.2(4) . . . . ?
N1 C2 C3 C13 -179.2(3) . . . . ?
N2 C4 C5 C6 -179.6(3) . . . . ?
C9 C4 C5 C6 -56.6(5) . . . . ?
C4 C5 C6 C7 56.0(5) . . . . ?
C5 C6 C7 C8 -56.3(5) . . . . ?
C6 C7 C8 C9 56.5(6) . . . . ?
N2 C4 C9 N3 -60.2(4) . . . . ?
C5 C4 C9 N3 177.4(3) . . . . ?
N2 C4 C9 C8 177.1(3) . . . . ?
C5 C4 C9 C8 54.6(4) . . . . ?
C7 C8 C9 N3 -179.1(4) . . . . ?
C7 C8 C9 C4 -53.9(5) . . . . ?
C2 C3 C13 C14 76.3(5) . . . . ?
N2 C3 C13 C14 -103.0(4) . . . . ?
C2 C3 C13 C18 -102.6(5) . . . . ?
N2 C3 C13 C18 78.1(4) . . . . ?
C18 C13 C14 C15 -3.4(5) . . . . ?
C3 C13 C14 C15 177.8(3) . . . . ?
C13 C14 C15 C16 1.6(6) . . . . ?
C14 C15 C16 C17 0.6(6) . . . . ?
C15 C16 C17 C18 -1.2(6) . . . . ?
C16 C17 C18 C13 -0.5(6) . . . . ?
C14 C13 C18 C17 2.8(6) . . . . ?
C3 C13 C18 C17 -178.4(3) . . . . ?
N2 C1 N1 C2 -0.5(4) . . . . ?
N2 C1 N1 C10 178.2(3) . . . . ?
C3 C2 N1 C1 0.2(4) . . . . ?
C3 C2 N1 C10 -178.5(3) . . . . ?
C12 C10 N1 C1 127.1(4) . . . . ?
C11 C10 N1 C1 -108.7(4) . . . . ?
C12 C10 N1 C2 -54.4(5) . . . . ?
C11 C10 N1 C2 69.8(5) . . . . ?
N1 C1 N2 C3 0.7(4) . . . . ?
N1 C1 N2 C4 175.1(3) . . . . ?
C2 C3 N2 C1 -0.5(4) . . . . ?
C13 C3 N2 C1 178.9(3) . . . . ?
C2 C3 N2 C4 -174.9(3) . . . . ?
C13 C3 N2 C4 4.5(5) . . . . ?
C9 C4 N2 C1 -59.3(4) . . . . ?
C5 C4 N2 C1 65.7(4) . . . . ?
C9 C4 N2 C3 114.1(4) . . . . ?
C5 C4 N2 C3 -120.9(4) . . . . ?
N4 C20 C21 N5 2.0(4) . . . . ?
N4 C20 C21 C31 -179.5(4) . . . . ?
N5 C22 C23 C24 -175.9(5) . . . . ?
C27 C22 C23 C24 -38.4(8) . . . . ?
C22 C23 C24 C25 44.5(9) . . . . ?
C23 C24 C25 C26 -57.5(9) . . . . ?
C24 C25 C26 C27 53.0(8) . . . . ?
N5 C22 C27 N6 -44.8(6) . . . . ?
C23 C22 C27 N6 178.2(5) . . . . ?
N5 C22 C27 C26 -178.0(4) . . . . ?
C23 C22 C27 C26 45.0(8) . . . . ?
C25 C26 C27 N6 -178.1(5) . . . . ?
C25 C26 C27 C22 -45.8(7) . . . . ?
C20 C21 C31 C32 89.9(5) . . . . ?
N5 C21 C31 C32 -91.9(5) . . . . ?
C20 C21 C31 C36 -90.0(5) . . . . ?
N5 C21 C31 C36 88.3(5) . . . . ?
C36 C31 C32 C33 -0.9(6) . . . . ?
C21 C31 C32 C33 179.2(4) . . . . ?
C31 C32 C33 C34 0.3(7) . . . . ?
C32 C33 C34 C35 0.5(7) . . . . ?
C33 C34 C35 C36 -0.8(7) . . . . ?
C34 C35 C36 C31 0.2(7) . . . . ?
C32 C31 C36 C35 0.7(6) . . . . ?
C21 C31 C36 C35 -179.5(4) . . . . ?
N5 C19 N4 C20 1.7(5) . . . . ?
N5 C19 N4 C28 -178.8(4) . . . . ?
C21 C20 N4 C19 -2.3(4) . . . . ?
C21 C20 N4 C28 178.2(4) . . . . ?
C29 C28 N4 C19 -116.5(4) . . . . ?
C30 C28 N4 C19 120.3(4) . . . . ?
C29 C28 N4 C20 62.9(5) . . . . ?
C30 C28 N4 C20 -60.3(5) . . . . ?
N4 C19 N5 C21 -0.4(5) . . . . ?
N4 C19 N5 C22 176.3(4) . . . . ?
C20 C21 N5 C19 -1.0(4) . . . . ?
C31 C21 N5 C19 -179.7(4) . . . . ?
C20 C21 N5 C22 -177.7(4) . . . . ?
C31 C21 N5 C22 3.6(6) . . . . ?
C27 C22 N5 C19 -69.7(6) . . . . ?
C23 C22 N5 C19 77.1(7) . . . . ?
C27 C22 N5 C21 106.4(5) . . . . ?
C23 C22 N5 C21 -106.8(6) . . . . ?
C55 B1 C37 C38 112.8(3) . . . . ?
C43 B1 C37 C38 -5.2(5) . . . . ?
C49 B1 C37 C38 -125.9(3) . . . . ?
C55 B1 C37 C42 -63.4(3) . . . . ?
C43 B1 C37 C42 178.6(3) . . . . ?
C49 B1 C37 C42 57.9(4) . . . . ?
C42 C37 C38 C39 -1.8(5) . . . . ?
B1 C37 C38 C39 -178.1(3) . . . . ?
C37 C38 C39 C40 1.1(5) . . . . ?
C38 C39 C40 C41 0.5(5) . . . . ?
C39 C40 C41 C42 -1.2(5) . . . . ?
C40 C41 C42 C37 0.4(5) . . . . ?
C38 C37 C42 C41 1.0(5) . . . . ?
B1 C37 C42 C41 177.6(3) . . . . ?
C55 B1 C43 C44 20.4(4) . . . . ?
C37 B1 C43 C44 135.6(3) . . . . ?
C49 B1 C43 C44 -101.3(4) . . . . ?
C55 B1 C43 C48 -164.3(3) . . . . ?
C37 B1 C43 C48 -49.1(5) . . . . ?
C49 B1 C43 C48 74.0(4) . . . . ?
C48 C43 C44 C45 1.7(6) . . . . ?
B1 C43 C44 C45 177.3(4) . . . . ?
C43 C44 C45 C46 -0.3(7) . . . . ?
C44 C45 C46 C47 -1.2(7) . . . . ?
C45 C46 C47 C48 1.0(7) . . . . ?
C46 C47 C48 C43 0.6(7) . . . . ?
C44 C43 C48 C47 -1.9(6) . . . . ?
B1 C43 C48 C47 -177.5(4) . . . . ?
C55 B1 C49 C54 -61.3(4) . . . . ?
C37 B1 C49 C54 -176.7(3) . . . . ?
C43 B1 C49 C54 57.3(4) . . . . ?
C55 B1 C49 C50 123.4(3) . . . . ?
C37 B1 C49 C50 8.0(4) . . . . ?
C43 B1 C49 C50 -118.0(3) . . . . ?
C54 C49 C50 C51 3.1(5) . . . . ?
B1 C49 C50 C51 178.6(3) . . . . ?
C49 C50 C51 C52 -2.6(5) . . . . ?
C50 C51 C52 C53 0.6(5) . . . . ?
C51 C52 C53 C54 0.7(5) . . . . ?
C50 C49 C54 C53 -1.8(5) . . . . ?
B1 C49 C54 C53 -177.4(3) . . . . ?
C52 C53 C54 C49 -0.1(5) . . . . ?
C37 B1 C55 C60 -60.5(4) . . . . ?
C43 B1 C55 C60 62.3(4) . . . . ?
C49 B1 C55 C60 179.8(3) . . . . ?
C37 B1 C55 C56 118.7(4) . . . . ?
C43 B1 C55 C56 -118.5(4) . . . . ?
C49 B1 C55 C56 -1.0(5) . . . . ?
C60 C55 C56 C57 0.2(6) . . . . ?
B1 C55 C56 C57 -179.0(4) . . . . ?
C55 C56 C57 C58 -1.7(7) . . . . ?
C56 C57 C58 C59 1.8(7) . . . . ?
C57 C58 C59 C60 -0.5(6) . . . . ?
C58 C59 C60 C55 -1.0(6) . . . . ?
C56 C55 C60 C59 1.1(5) . . . . ?
B1 C55 C60 C59 -179.6(3) . . . . ?
C67 B2 C61 C62 -108.6(4) . . . . ?
C79 B2 C61 C62 128.4(3) . . . . ?
C73 B2 C61 C62 10.5(4) . . . . ?
C67 B2 C61 C66 67.0(3) . . . . ?
C79 B2 C61 C66 -56.0(4) . . . . ?
C73 B2 C61 C66 -173.9(3) . . . . ?
C66 C61 C62 C63 0.5(5) . . . . ?
B2 C61 C62 C63 176.2(4) . . . . ?
C61 C62 C63 C64 1.3(6) . . . . ?
C62 C63 C64 C65 -1.7(6) . . . . ?
C63 C64 C65 C66 0.3(6) . . . . ?
C64 C65 C66 C61 1.6(6) . . . . ?
C62 C61 C66 C65 -2.0(5) . . . . ?
B2 C61 C66 C65 -177.9(3) . . . . ?
C79 B2 C67 C72 6.2(4) . . . . ?
C73 B2 C67 C72 126.5(3) . . . . ?
C61 B2 C67 C72 -112.7(3) . . . . ?
C79 B2 C67 C68 -176.9(3) . . . . ?
C73 B2 C67 C68 -56.6(4) . . . . ?
C61 B2 C67 C68 64.2(3) . . . . ?
C72 C67 C68 C69 -1.6(5) . . . . ?
B2 C67 C68 C69 -178.8(3) . . . . ?
C67 C68 C69 C70 -0.4(5) . . . . ?
C68 C69 C70 C71 1.5(5) . . . . ?
C69 C70 C71 C72 -0.6(5) . . . . ?
C68 C67 C72 C71 2.5(5) . . . . ?
B2 C67 C72 C71 179.5(3) . . . . ?
C70 C71 C72 C67 -1.5(5) . . . . ?
C67 B2 C73 C74 -10.2(4) . . . . ?
C79 B2 C73 C74 115.1(3) . . . . ?
C61 B2 C73 C74 -125.3(3) . . . . ?
C67 B2 C73 C78 172.9(3) . . . . ?
C79 B2 C73 C78 -61.7(4) . . . . ?
C61 B2 C73 C78 57.9(4) . . . . ?
C78 C73 C74 C75 -1.2(5) . . . . ?
B2 C73 C74 C75 -178.1(3) . . . . ?
C73 C74 C75 C76 -0.5(5) . . . . ?
C74 C75 C76 C77 1.7(5) . . . . ?
C75 C76 C77 C78 -1.1(5) . . . . ?
C76 C77 C78 C73 -0.6(6) . . . . ?
C74 C73 C78 C77 1.7(5) . . . . ?
B2 C73 C78 C77 178.9(3) . . . . ?
C67 B2 C79 C80 47.6(4) . . . . ?
C73 B2 C79 C80 -74.8(4) . . . . ?
C61 B2 C79 C80 163.3(3) . . . . ?
C67 B2 C79 C84 -137.9(3) . . . . ?
C73 B2 C79 C84 99.6(3) . . . . ?
C61 B2 C79 C84 -22.2(4) . . . . ?
C84 C79 C80 C81 2.5(5) . . . . ?
B2 C79 C80 C81 177.4(4) . . . . ?
C79 C80 C81 C82 -2.4(7) . . . . ?
C80 C81 C82 C83 0.7(6) . . . . ?
C81 C82 C83 C84 0.5(6) . . . . ?
C82 C83 C84 C79 -0.1(6) . . . . ?
C80 C79 C84 C83 -1.3(5) . . . . ?
B2 C79 C84 C83 -176.2(3) . . . . ?
C90 C85 C86 C87 -57.9(5) . . . . ?
C85 C86 C87 C88 59.3(4) . . . . ?
C86 C87 C88 C89 -58.0(5) . . . . ?
C87 C88 C89 C90 56.5(5) . . . . ?
C86 C85 C90 C89 57.3(6) . . . . ?
C88 C89 C90 C85 -56.4(6) . . . . ?
C96A C91A C92A C93A 61.8(6) . . . . ?
C91A C92A C93A C94A -61.4(6) . . . . ?
C92A C93A C94A C95A 61.4(5) . . . . ?
C93A C94A C95A C96A -62.8(6) . . . . ?
C92A C91A C96A C95A -60.9(6) . . . . ?
C94A C95A C96A C91A 62.5(6) . . . . ?
C102 C97 C98 C99 56.4(6) . . . . ?
C97 C98 C99 C100 -56.5(5) . . . . ?
C98 C99 C100 C101 57.9(5) . . . . ?
C99 C100 C101 C102 -58.1(5) . . . . ?
C98 C97 C102 C101 -56.4(5) . . . . ?
C100 C101 C102 C97 56.7(5) . . . . ?
