#------------------------------------------------------------------------------
#$Date: 2017-06-05 03:42:27 +0300 (Mon, 05 Jun 2017) $
#$Revision: 197475 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/72/4087254.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_4087254
loop_
_publ_author_name
'Carter, Ashley'
'Mason, Alexander'
'Baker, Michael A.'
'Bettler, Donald G.'
'Changas, Angelo'
'McMillen, Colin D.'
'Tapu, Daniela'
_publ_section_title
;
 Janus-Type Bis(maloNHC) and Its Zwitterionic Gold and Silver Metal
 Complexes
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              1867
_journal_paper_doi               10.1021/acs.organomet.7b00206
_journal_volume                  36
_journal_year                    2017
_chemical_formula_sum            'C95 H106 N4 O4'
_chemical_formula_weight         1367.83
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 94.617(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.3986(12)
_cell_length_b                   20.1631(14)
_cell_length_c                   22.2441(14)
_cell_measurement_reflns_used    9495
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.40
_cell_measurement_theta_min      2.22
_cell_volume                     8672.2(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0701
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            175960
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         2.096
_diffrn_source                   'Incoatec I\mS'
_exptl_absorpt_coefficient_mu    0.063
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8658
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.048
_exptl_crystal_description       plate
_exptl_crystal_F_000             2944
_exptl_crystal_size_max          0.492
_exptl_crystal_size_mid          0.315
_exptl_crystal_size_min          0.101
_refine_diff_density_max         1.872
_refine_diff_density_min         -0.660
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     949
_refine_ls_number_reflns         16123
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.165
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0633
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0962P)²+9.0880P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1731
_refine_ls_wR_factor_ref         0.1907
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12902
_reflns_number_total             16123
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            om7b00206_si_002.cif
_cod_data_source_block           6
_cod_depositor_comments
'Adding full bibliography for 4087254--4087257.cif.'
_cod_database_code               4087254
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.970
_shelx_estimated_absorpt_t_max   0.994
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
O1 O 0.08537(7) 0.25468(7) 0.74896(6) 0.0215(3) Uani 1 1 d . .
O2 O 0.26009(8) 0.42035(7) 0.75254(7) 0.0261(4) Uani 1 1 d . .
O3 O 0.59855(8) 0.21909(7) 0.77975(7) 0.0249(3) Uani 1 1 d . .
O4 O 0.72406(8) 0.41274(7) 0.73376(7) 0.0270(4) Uani 1 1 d . .
N1 N 0.26477(8) 0.32549(8) 0.69740(7) 0.0161(3) Uani 1 1 d . .
N2 N 0.18135(8) 0.24437(8) 0.69749(7) 0.0150(3) Uani 1 1 d . .
N3 N 0.73491(8) 0.31491(8) 0.68470(7) 0.0154(3) Uani 1 1 d . .
N4 N 0.67619(8) 0.22088(8) 0.70889(7) 0.0147(3) Uani 1 1 d . .
C1 C 0.23976(10) 0.26731(10) 0.67992(8) 0.0152(4) Uani 1 1 d . .
H1 H 0.2648 0.2411 0.6537 0.018 Uiso 1 1 calc R U
C2 C 0.14061(10) 0.28031(10) 0.73909(8) 0.0151(4) Uani 1 1 d . .
C3 C 0.17092(10) 0.34022(10) 0.76256(8) 0.0154(4) Uani 1 1 d . .
C4 C 0.23133(10) 0.36740(10) 0.74045(9) 0.0169(4) Uani 1 1 d . .
C5 C 0.13655(10) 0.37450(10) 0.81088(9) 0.0160(4) Uani 1 1 d . .
C6 C 0.10245(10) 0.33786(10) 0.85302(9) 0.0169(4) Uani 1 1 d . .
H6 H 0.1020 0.2908 0.8505 0.020 Uiso 1 1 calc R U
C7 C 0.06955(10) 0.36852(10) 0.89811(9) 0.0178(4) Uani 1 1 d . .
H7 H 0.0464 0.3422 0.9256 0.021 Uiso 1 1 calc R U
C8 C 0.06941(10) 0.43749(10) 0.90429(9) 0.0167(4) Uani 1 1 d . .
C9 C 0.10440(11) 0.47417(10) 0.86323(10) 0.0229(5) Uani 1 1 d . .
H9 H 0.1059 0.5211 0.8666 0.028 Uiso 1 1 calc R U
C10 C 0.13716(11) 0.44354(10) 0.81745(10) 0.0220(5) Uani 1 1 d . .
H10 H 0.1604 0.4699 0.7901 0.026 Uiso 1 1 calc R U
C11 C 0.03403(10) 0.46933(10) 0.95330(9) 0.0159(4) Uani 1 1 d . .
C12 C -0.02861(10) 0.44475(10) 0.97089(9) 0.0170(4) Uani 1 1 d . .
H12 H -0.0487 0.4068 0.9512 0.020 Uiso 1 1 calc R U
C13 C -0.06212(10) 0.47462(10) 1.01656(9) 0.0170(4) Uani 1 1 d . .
H13 H -0.1047 0.4569 1.0276 0.020 Uiso 1 1 calc R U
C14 C 0.15997(10) 0.17757(10) 0.67975(9) 0.0163(4) Uani 1 1 d . .
C15 C 0.11144(11) 0.17052(11) 0.63032(9) 0.0206(4) Uani 1 1 d . .
C16 C 0.09234(12) 0.10608(12) 0.61403(10) 0.0260(5) Uani 1 1 d . .
H16 H 0.0598 0.0989 0.5804 0.031 Uiso 1 1 calc R U
C17 C 0.12021(12) 0.05238(11) 0.64618(10) 0.0279(5) Uani 1 1 d . .
H17 H 0.1065 0.0087 0.6344 0.033 Uiso 1 1 calc R U
C18 C 0.16785(12) 0.06130(11) 0.69542(10) 0.0247(5) Uani 1 1 d . .
H18 H 0.1864 0.0238 0.7169 0.030 Uiso 1 1 calc R U
C19 C 0.18880(11) 0.12474(10) 0.71374(9) 0.0190(4) Uani 1 1 d . .
C20 C 0.08349(12) 0.23088(12) 0.59546(10) 0.0258(5) Uani 1 1 d . .
H20 H 0.0851 0.2690 0.6243 0.031 Uiso 1 1 calc R U
C21 C 0.12977(13) 0.24885(13) 0.54538(11) 0.0349(6) Uani 1 1 d . .
H21A H 0.1762 0.2600 0.5632 0.052 Uiso 1 1 calc R U
H21B H 0.1102 0.2871 0.5228 0.052 Uiso 1 1 calc R U
H21C H 0.1326 0.2110 0.5180 0.052 Uiso 1 1 calc R U
C22 C 0.00857(13) 0.22286(14) 0.57039(12) 0.0369(6) Uani 1 1 d . .
H22A H 0.0055 0.1878 0.5398 0.055 Uiso 1 1 calc R U
H22B H -0.0081 0.2647 0.5521 0.055 Uiso 1 1 calc R U
H22C H -0.0200 0.2109 0.6031 0.055 Uiso 1 1 calc R U
C23 C 0.23824(11) 0.13559(11) 0.76974(10) 0.0231(5) Uani 1 1 d . .
H23 H 0.2575 0.1815 0.7674 0.028 Uiso 1 1 calc R U
C24 C 0.19905(15) 0.13175(15) 0.82644(11) 0.0407(7) Uani 1 1 d . .
H24A H 0.1630 0.1659 0.8247 0.061 Uiso 1 1 calc R U
H24B H 0.2313 0.1390 0.8621 0.061 Uiso 1 1 calc R U
H24C H 0.1777 0.0879 0.8289 0.061 Uiso 1 1 calc R U
C25 C 0.29920(12) 0.08722(12) 0.77349(11) 0.0305(5) Uani 1 1 d . .
H25A H 0.2819 0.0417 0.7764 0.046 Uiso 1 1 calc R U
H25B H 0.3303 0.0974 0.8093 0.046 Uiso 1 1 calc R U
H25C H 0.3245 0.0916 0.7373 0.046 Uiso 1 1 calc R U
C26 C 0.33280(10) 0.34385(10) 0.67923(10) 0.0199(4) Uani 1 1 d . .
C27 C 0.33731(12) 0.37434(11) 0.62322(10) 0.0262(5) Uani 1 1 d . .
C28 C 0.40398(14) 0.38767(13) 0.60697(12) 0.0374(6) Uani 1 1 d . .
H28 H 0.4098 0.4082 0.5693 0.045 Uiso 1 1 calc R U
C29 C 0.46185(13) 0.37155(14) 0.64480(14) 0.0416(7) Uani 1 1 d . .
H29 H 0.5066 0.3806 0.6324 0.050 Uiso 1 1 calc R U
C30 C 0.45543(12) 0.34269(13) 0.69994(13) 0.0352(6) Uani 1 1 d . .
H30 H 0.4956 0.3322 0.7254 0.042 Uiso 1 1 calc R U
C31 C 0.38993(11) 0.32868(11) 0.71887(10) 0.0245(5) Uani 1 1 d . .
C32 C 0.27412(13) 0.39554(12) 0.58312(10) 0.0311(5) Uani 1 1 d . .
H32 H 0.2327 0.3746 0.5993 0.037 Uiso 1 1 calc R U
C33 C 0.27647(17) 0.37332(17) 0.51761(12) 0.0486(7) Uani 1 1 d . .
H33A H 0.3151 0.3953 0.4999 0.073 Uiso 1 1 calc R U
H33B H 0.2330 0.3853 0.4947 0.073 Uiso 1 1 calc R U
H33C H 0.2828 0.3251 0.5163 0.073 Uiso 1 1 calc R U
C34 C 0.26559(18) 0.47084(14) 0.58701(14) 0.0498(7) Uani 1 1 d . .
H34A H 0.2617 0.4837 0.6291 0.075 Uiso 1 1 calc R U
H34B H 0.2237 0.4844 0.5625 0.075 Uiso 1 1 calc R U
H34C H 0.3059 0.4927 0.5719 0.075 Uiso 1 1 calc R U
C35 C 0.38345(11) 0.29995(12) 0.78134(10) 0.0277(5) Uani 1 1 d . .
H35 H 0.3335 0.2902 0.7852 0.033 Uiso 1 1 calc R U
C36 C 0.42359(13) 0.23512(14) 0.79133(14) 0.0424(7) Uani 1 1 d . .
H36A H 0.4074 0.2030 0.7603 0.064 Uiso 1 1 calc R U
H36B H 0.4160 0.2173 0.8313 0.064 Uiso 1 1 calc R U
H36C H 0.4730 0.2435 0.7888 0.064 Uiso 1 1 calc R U
C37 C 0.40631(16) 0.35234(16) 0.82880(13) 0.0469(7) Uani 1 1 d . .
H37A H 0.4547 0.3643 0.8248 0.070 Uiso 1 1 calc R U
H37B H 0.4016 0.3344 0.8692 0.070 Uiso 1 1 calc R U
H37C H 0.3772 0.3919 0.8227 0.070 Uiso 1 1 calc R U
C38 C 0.71990(10) 0.25186(10) 0.67655(8) 0.0153(4) Uani 1 1 d . .
H38 H 0.7413 0.2279 0.6463 0.018 Uiso 1 1 calc R U
C39 C 0.63975(10) 0.25381(10) 0.75507(9) 0.0159(4) Uani 1 1 d . .
C40 C 0.65623(10) 0.32174(10) 0.76448(9) 0.0156(4) Uani 1 1 d . .
C41 C 0.70423(10) 0.35519(10) 0.73031(9) 0.0169(4) Uani 1 1 d . .
C42 C 0.62309(10) 0.35883(10) 0.81219(9) 0.0156(4) Uani 1 1 d . .
C43 C 0.60257(11) 0.32655(10) 0.86366(9) 0.0191(4) Uani 1 1 d . .
H43 H 0.6097 0.2801 0.8680 0.023 Uiso 1 1 calc R U
C44 C 0.57200(11) 0.36125(10) 0.90825(9) 0.0195(4) Uani 1 1 d . .
H44 H 0.5579 0.3380 0.9423 0.023 Uiso 1 1 calc R U
C45 C 0.56151(10) 0.42960(10) 0.90430(9) 0.0166(4) Uani 1 1 d . .
C46 C 0.58169(11) 0.46176(10) 0.85323(9) 0.0202(4) Uani 1 1 d . .
H46 H 0.5750 0.5083 0.8493 0.024 Uiso 1 1 calc R U
C47 C 0.61139(11) 0.42730(10) 0.80797(9) 0.0206(4) Uani 1 1 d . .
H47 H 0.6241 0.4506 0.7734 0.025 Uiso 1 1 calc R U
C48 C 0.52977(10) 0.46577(10) 0.95302(8) 0.0159(4) Uani 1 1 d . .
C49 C 0.55866(10) 0.52498(10) 0.97617(9) 0.0174(4) Uani 1 1 d . .
H49 H 0.5988 0.5425 0.9601 0.021 Uiso 1 1 calc R U
C50 C 0.52943(10) 0.55844(10) 1.02239(9) 0.0172(4) Uani 1 1 d . .
H50 H 0.5500 0.5985 1.0376 0.021 Uiso 1 1 calc R U
C51 C 0.65982(10) 0.15177(10) 0.69468(9) 0.0174(4) Uani 1 1 d . .
C52 C 0.69607(12) 0.10193(11) 0.72709(10) 0.0238(5) Uani 1 1 d . .
C53 C 0.68117(14) 0.03665(12) 0.70944(11) 0.0332(6) Uani 1 1 d . .
H53 H 0.7046 0.0010 0.7303 0.040 Uiso 1 1 calc R U
C54 C 0.63253(14) 0.02332(12) 0.66183(12) 0.0356(6) Uani 1 1 d . .
H54 H 0.6243 -0.0213 0.6495 0.043 Uiso 1 1 calc R U
C55 C 0.59594(13) 0.07388(11) 0.63217(11) 0.0298(5) Uani 1 1 d . .
H55 H 0.5620 0.0637 0.6003 0.036 Uiso 1 1 calc R U
C56 C 0.60839(11) 0.13983(10) 0.64859(9) 0.0214(4) Uani 1 1 d . .
C57 C 0.74766(13) 0.11631(12) 0.78059(11) 0.0315(5) Uani 1 1 d . .
H57 H 0.7551 0.1654 0.7828 0.038 Uiso 1 1 calc R U
C58 C 0.81763(14) 0.08319(13) 0.77404(13) 0.0384(6) Uani 1 1 d . .
H58A H 0.8122 0.0349 0.7750 0.058 Uiso 1 1 calc R U
H58B H 0.8506 0.0971 0.8074 0.058 Uiso 1 1 calc R U
H58C H 0.8349 0.0964 0.7356 0.058 Uiso 1 1 calc R U
C59 C 0.71868(18) 0.0940(2) 0.83931(13) 0.0617(10) Uani 1 1 d . .
H59A H 0.6741 0.1158 0.8433 0.093 Uiso 1 1 calc R U
H59B H 0.7511 0.1062 0.8736 0.093 Uiso 1 1 calc R U
H59C H 0.7123 0.0458 0.8386 0.093 Uiso 1 1 calc R U
C60 C 0.56768(12) 0.19528(11) 0.61619(10) 0.0271(5) Uani 1 1 d . .
H60 H 0.5801 0.2377 0.6377 0.033 Uiso 1 1 calc R U
C61 C 0.58857(18) 0.20167(15) 0.55154(12) 0.0493(8) Uani 1 1 d . .
H61A H 0.6383 0.2105 0.5523 0.074 Uiso 1 1 calc R U
H61B H 0.5630 0.2383 0.5313 0.074 Uiso 1 1 calc R U
H61C H 0.5778 0.1603 0.5296 0.074 Uiso 1 1 calc R U
C62 C 0.49001(14) 0.18477(14) 0.61795(16) 0.0497(8) Uani 1 1 d . .
H62A H 0.4759 0.1453 0.5943 0.074 Uiso 1 1 calc R U
H62B H 0.4652 0.2236 0.6008 0.074 Uiso 1 1 calc R U
H62C H 0.4790 0.1786 0.6598 0.074 Uiso 1 1 calc R U
C63 C 0.78556(11) 0.34598(10) 0.64857(9) 0.0199(4) Uani 1 1 d . .
C64 C 0.85422(11) 0.34821(12) 0.67355(10) 0.0270(5) Uani 1 1 d . .
C65 C 0.90191(13) 0.37843(15) 0.63913(13) 0.0417(7) Uani 1 1 d . .
H65 H 0.9492 0.3802 0.6540 0.050 Uiso 1 1 calc R U
C66 C 0.88193(16) 0.40581(17) 0.58395(14) 0.0523(8) Uani 1 1 d . .
H66 H 0.9154 0.4266 0.5614 0.063 Uiso 1 1 calc R U
C67 C 0.81361(15) 0.40344(15) 0.56073(13) 0.0449(7) Uani 1 1 d . .
H67 H 0.8008 0.4229 0.5226 0.054 Uiso 1 1 calc R U
C68 C 0.76326(12) 0.37280(12) 0.59257(10) 0.0279(5) Uani 1 1 d . .
C69 C 0.87538(12) 0.31842(14) 0.73456(11) 0.0337(6) Uani 1 1 d . .
H69 H 0.8342 0.3201 0.7589 0.040 Uiso 1 1 calc R U
C70 C 0.93409(14) 0.35701(17) 0.76946(14) 0.0493(8) Uani 1 1 d . .
H70A H 0.9400 0.3408 0.8111 0.074 Uiso 1 1 calc R U
H70B H 0.9226 0.4043 0.7695 0.074 Uiso 1 1 calc R U
H70C H 0.9772 0.3505 0.7500 0.074 Uiso 1 1 calc R U
C71 C 0.89565(16) 0.24652(15) 0.72914(14) 0.0494(7) Uani 1 1 d . .
H71A H 0.8581 0.2222 0.7067 0.074 Uiso 1 1 calc R U
H71B H 0.9043 0.2273 0.7695 0.074 Uiso 1 1 calc R U
H71C H 0.9377 0.2434 0.7077 0.074 Uiso 1 1 calc R U
C72 C 0.68773(13) 0.37272(13) 0.56785(10) 0.0313(5) Uani 1 1 d . .
H72 H 0.6629 0.3392 0.5912 0.038 Uiso 1 1 calc R U
C73 C 0.67865(16) 0.35289(16) 0.50120(12) 0.0438(7) Uani 1 1 d . .
H73A H 0.7010 0.3859 0.4770 0.066 Uiso 1 1 calc R U
H73B H 0.6293 0.3507 0.4881 0.066 Uiso 1 1 calc R U
H73C H 0.6999 0.3094 0.4959 0.066 Uiso 1 1 calc R U
C74 C 0.65481(16) 0.44015(16) 0.57769(14) 0.0503(8) Uani 1 1 d . .
H74A H 0.6566 0.4496 0.6210 0.075 Uiso 1 1 calc R U
H74B H 0.6065 0.4396 0.5609 0.075 Uiso 1 1 calc R U
H74C H 0.6802 0.4745 0.5575 0.075 Uiso 1 1 calc R U
C75 C 0.00504(13) 0.09751(17) 0.84580(12) 0.0445(7) Uani 1 1 d . .
C76 C 0.00526(14) 0.16551(16) 0.85561(13) 0.0445(7) Uani 1 1 d . .
H76 H 0.0172 0.1945 0.8245 0.053 Uiso 1 1 calc R U
C77 C -0.01141(15) 0.19141(14) 0.90944(14) 0.0445(7) Uani 1 1 d . .
H77 H -0.0113 0.2381 0.9150 0.053 Uiso 1 1 calc R U
C78 C -0.02829(15) 0.15051(14) 0.95554(13) 0.0410(6) Uani 1 1 d . .
H78 H -0.0403 0.1687 0.9927 0.049 Uiso 1 1 calc R U
C79 C -0.02750(16) 0.08295(14) 0.94703(13) 0.0427(7) Uani 1 1 d . .
H79 H -0.0385 0.0542 0.9787 0.051 Uiso 1 1 calc R U
C80 C -0.01088(15) 0.05684(15) 0.89286(14) 0.0457(7) Uani 1 1 d . .
H80 H -0.0103 0.0101 0.8877 0.055 Uiso 1 1 calc R U
C81 C 0.0203(2) 0.0689(3) 0.78573(16) 0.0832(14) Uani 1 1 d . .
H81A H -0.0228 0.0534 0.7642 0.125 Uiso 1 1 calc R U
H81B H 0.0524 0.0315 0.7921 0.125 Uiso 1 1 calc R U
H81C H 0.0413 0.1030 0.7617 0.125 Uiso 1 1 calc R U
C82 C 0.29400(13) 0.16017(16) 0.45392(13) 0.0423(7) Uani 1 1 d . .
C83 C 0.24729(13) 0.10928(15) 0.45946(12) 0.0409(6) Uani 1 1 d . .
H83 H 0.2234 0.0914 0.4242 0.049 Uiso 1 1 calc R U
C84 C 0.23462(13) 0.08396(14) 0.51495(13) 0.0380(6) Uani 1 1 d . .
H84 H 0.2019 0.0493 0.5178 0.046 Uiso 1 1 calc R U
C85 C 0.26981(13) 0.10922(15) 0.56658(12) 0.0386(6) Uani 1 1 d . .
H85 H 0.2613 0.0922 0.6051 0.046 Uiso 1 1 calc R U
C86 C 0.31715(13) 0.15920(15) 0.56159(13) 0.0415(7) Uani 1 1 d . .
H86 H 0.3418 0.1764 0.5968 0.050 Uiso 1 1 calc R U
C87 C 0.32920(13) 0.18454(14) 0.50587(14) 0.0414(7) Uani 1 1 d . .
H87 H 0.3620 0.2191 0.5031 0.050 Uiso 1 1 calc R U
C88 C 0.3062(2) 0.1877(3) 0.39235(17) 0.0845(14) Uani 1 1 d . .
H88A H 0.3084 0.1511 0.3635 0.127 Uiso 1 1 calc R U
H88B H 0.3500 0.2122 0.3948 0.127 Uiso 1 1 calc R U
H88C H 0.2682 0.2176 0.3789 0.127 Uiso 1 1 calc R U
C89 C 0.8116(3) 0.1989(2) 0.4930(3) 0.0864(13) Uani 1 1 d . U
C90 C 0.82333(16) 0.1871(2) 0.5489(2) 0.0736(11) Uani 1 1 d . U
H90 H 0.8513 0.2179 0.5721 0.088 Uiso 1 1 calc R U
C91 C 0.7982(2) 0.1323(2) 0.5791(2) 0.0803(10) Uani 1 1 d . U
H91 H 0.8102 0.1233 0.6206 0.096 Uiso 1 1 calc R U
C92 C 0.7490(2) 0.08780(19) 0.5385(2) 0.0761(12) Uani 1 1 d . U
H92 H 0.7266 0.0495 0.5523 0.091 Uiso 1 1 calc R U
C93 C 0.74165(16) 0.1104(2) 0.47998(19) 0.0701(11) Uani 1 1 d . .
H93 H 0.7123 0.0866 0.4513 0.084 Uiso 1 1 calc R U
C94 C 0.7736(2) 0.1639(3) 0.4618(3) 0.0879(14) Uani 1 1 d . .
H94 H 0.7658 0.1756 0.4204 0.106 Uiso 1 1 calc R U
C95 C 0.8421(4) 0.2594(3) 0.4591(3) 0.140(2) Uani 1 1 d . U
H95A H 0.8911 0.2515 0.4541 0.210 Uiso 1 1 calc R U
H95B H 0.8372 0.2999 0.4827 0.210 Uiso 1 1 calc R U
H95C H 0.8169 0.2645 0.4194 0.210 Uiso 1 1 calc R 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'
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
C1 N1 C26 117.68(16) . .
C1 N1 C4 122.31(16) . .
C26 N1 C4 119.47(16) . .
C1 N2 C14 118.68(16) . .
C1 N2 C2 122.63(16) . .
C14 N2 C2 118.37(15) . .
C38 N3 C63 119.40(16) . .
C38 N3 C41 122.34(16) . .
C63 N3 C41 118.23(16) . .
C38 N4 C39 122.82(17) . .
C38 N4 C51 118.34(16) . .
C39 N4 C51 118.68(16) . .
N2 C1 N1 122.19(18) . .
N2 C1 H1 118.9 . .
N1 C1 H1 118.9 . .
O1 C2 C3 129.29(18) . .
O1 C2 N2 115.53(17) . .
C3 C2 N2 115.19(16) . .
C4 C3 C2 121.96(17) . .
C4 C3 C5 120.30(17) . .
C2 C3 C5 117.73(17) . .
O2 C4 C3 129.47(18) . .
O2 C4 N1 115.36(17) . .
C3 C4 N1 115.16(17) . .
C10 C5 C6 117.07(18) . .
C10 C5 C3 122.66(18) . .
C6 C5 C3 120.26(18) . .
C7 C6 C5 121.47(19) . .
C7 C6 H6 119.3 . .
C5 C6 H6 119.3 . .
C6 C7 C8 121.51(18) . .
C6 C7 H7 119.2 . .
C8 C7 H7 119.2 . .
C9 C8 C7 117.31(18) . .
C9 C8 C11 122.12(18) . .
C7 C8 C11 120.57(18) . .
C10 C9 C8 121.38(19) . .
C10 C9 H9 119.3 . .
C8 C9 H9 119.3 . .
C9 C10 C5 121.24(19) . .
C9 C10 H10 119.4 . .
C5 C10 H10 119.4 . .
C12 C11 C13 117.74(18) . 3_567
C12 C11 C8 121.17(18) . .
C13 C11 C8 121.09(18) 3_567 .
C13 C12 C11 121.37(19) . .
C13 C12 H12 119.3 . .
C11 C12 H12 119.3 . .
C12 C13 C11 120.89(18) . 3_567
C12 C13 H13 119.6 . .
C11 C13 H13 119.6 3_567 .
C15 C14 C19 124.33(19) . .
C15 C14 N2 117.87(18) . .
C19 C14 N2 117.80(17) . .
C16 C15 C14 116.7(2) . .
C16 C15 C20 122.58(19) . .
C14 C15 C20 120.71(19) . .
C17 C16 C15 120.8(2) . .
C17 C16 H16 119.6 . .
C15 C16 H16 119.6 . .
C16 C17 C18 121.0(2) . .
C16 C17 H17 119.5 . .
C18 C17 H17 119.5 . .
C17 C18 C19 120.7(2) . .
C17 C18 H18 119.7 . .
C19 C18 H18 119.7 . .
C18 C19 C14 116.57(19) . .
C18 C19 C23 121.34(19) . .
C14 C19 C23 122.04(18) . .
C15 C20 C22 113.1(2) . .
C15 C20 C21 110.81(19) . .
C22 C20 C21 110.93(19) . .
C15 C20 H20 107.2 . .
C22 C20 H20 107.2 . .
C21 C20 H20 107.2 . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C20 C22 H22A 109.5 . .
C20 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C20 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C19 C23 C24 110.20(19) . .
C19 C23 C25 112.67(18) . .
C24 C23 C25 110.90(19) . .
C19 C23 H23 107.6 . .
C24 C23 H23 107.6 . .
C25 C23 H23 107.6 . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C23 C25 H25A 109.5 . .
C23 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C23 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C31 C26 C27 123.82(19) . .
C31 C26 N1 117.39(19) . .
C27 C26 N1 118.78(19) . .
C28 C27 C26 116.2(2) . .
C28 C27 C32 121.0(2) . .
C26 C27 C32 122.80(19) . .
C29 C28 C27 121.3(2) . .
C29 C28 H28 119.4 . .
C27 C28 H28 119.4 . .
C30 C29 C28 121.0(2) . .
C30 C29 H29 119.5 . .
C28 C29 H29 119.5 . .
C29 C30 C31 120.3(2) . .
C29 C30 H30 119.8 . .
C31 C30 H30 119.8 . .
C26 C31 C30 117.4(2) . .
C26 C31 C35 122.83(19) . .
C30 C31 C35 119.7(2) . .
C27 C32 C33 113.1(2) . .
C27 C32 C34 109.4(2) . .
C33 C32 C34 110.9(2) . .
C27 C32 H32 107.7 . .
C33 C32 H32 107.7 . .
C34 C32 H32 107.7 . .
C32 C33 H33A 109.5 . .
C32 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C32 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C32 C34 H34A 109.5 . .
C32 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C32 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C31 C35 C36 112.3(2) . .
C31 C35 C37 109.0(2) . .
C36 C35 C37 111.9(2) . .
C31 C35 H35 107.8 . .
C36 C35 H35 107.8 . .
C37 C35 H35 107.8 . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C35 C37 H37A 109.5 . .
C35 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C35 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
N4 C38 N3 122.03(17) . .
N4 C38 H38 119.0 . .
N3 C38 H38 119.0 . .
O3 C39 C40 129.29(18) . .
O3 C39 N4 115.32(17) . .
C40 C39 N4 115.39(17) . .
C39 C40 C41 122.00(17) . .
C39 C40 C42 119.07(17) . .
C41 C40 C42 118.92(17) . .
O4 C41 C40 129.35(18) . .
O4 C41 N3 115.26(17) . .
C40 C41 N3 115.38(17) . .
C47 C42 C43 117.19(18) . .
C47 C42 C40 121.67(18) . .
C43 C42 C40 121.14(18) . .
C44 C43 C42 121.07(19) . .
C44 C43 H43 119.5 . .
C42 C43 H43 119.5 . .
C43 C44 C45 121.50(19) . .
C43 C44 H44 119.3 . .
C45 C44 H44 119.3 . .
C46 C45 C44 117.56(18) . .
C46 C45 C48 121.94(18) . .
C44 C45 C48 120.49(18) . .
C47 C46 C45 121.34(19) . .
C47 C46 H46 119.3 . .
C45 C46 H46 119.3 . .
C46 C47 C42 121.32(19) . .
C46 C47 H47 119.3 . .
C42 C47 H47 119.3 . .
C50 C48 C49 118.10(18) 3_667 .
C50 C48 C45 121.13(18) 3_667 .
C49 C48 C45 120.77(18) . .
C50 C49 C48 120.78(19) . .
C50 C49 H49 119.6 . .
C48 C49 H49 119.6 . .
C49 C50 C48 121.13(19) . 3_667
C49 C50 H50 119.4 . .
C48 C50 H50 119.4 3_667 .
C56 C51 C52 123.90(19) . .
C56 C51 N4 117.09(18) . .
C52 C51 N4 119.01(18) . .
C51 C52 C53 116.7(2) . .
C51 C52 C57 122.7(2) . .
C53 C52 C57 120.5(2) . .
C54 C53 C52 120.6(2) . .
C54 C53 H53 119.7 . .
C52 C53 H53 119.7 . .
C55 C54 C53 121.0(2) . .
C55 C54 H54 119.5 . .
C53 C54 H54 119.5 . .
C54 C55 C56 120.5(2) . .
C54 C55 H55 119.7 . .
C56 C55 H55 119.7 . .
C51 C56 C55 117.1(2) . .
C51 C56 C60 122.47(19) . .
C55 C56 C60 120.37(19) . .
C52 C57 C58 112.1(2) . .
C52 C57 C59 110.4(2) . .
C58 C57 C59 110.0(2) . .
C52 C57 H57 108.1 . .
C58 C57 H57 108.1 . .
C59 C57 H57 108.1 . .
C57 C58 H58A 109.5 . .
C57 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C57 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C57 C59 H59A 109.5 . .
C57 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
C57 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
C56 C60 C62 111.3(2) . .
C56 C60 C61 110.0(2) . .
C62 C60 C61 111.9(2) . .
C56 C60 H60 107.9 . .
C62 C60 H60 107.9 . .
C61 C60 H60 107.9 . .
C60 C61 H61A 109.5 . .
C60 C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
C60 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
C60 C62 H62A 109.5 . .
C60 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
C60 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
C68 C63 C64 123.9(2) . .
C68 C63 N3 118.95(19) . .
C64 C63 N3 117.11(19) . .
C65 C64 C63 116.7(2) . .
C65 C64 C69 121.7(2) . .
C63 C64 C69 121.6(2) . .
C66 C65 C64 121.1(2) . .
C66 C65 H65 119.4 . .
C64 C65 H65 119.4 . .
C65 C66 C67 120.9(2) . .
C65 C66 H66 119.6 . .
C67 C66 H66 119.6 . .
C66 C67 C68 120.9(3) . .
C66 C67 H67 119.5 . .
C68 C67 H67 119.5 . .
C63 C68 C67 116.4(2) . .
C63 C68 C72 122.8(2) . .
C67 C68 C72 120.6(2) . .
C71 C69 C64 111.3(2) . .
C71 C69 C70 109.8(2) . .
C64 C69 C70 112.9(2) . .
C71 C69 H69 107.5 . .
C64 C69 H69 107.5 . .
C70 C69 H69 107.5 . .
C69 C70 H70A 109.5 . .
C69 C70 H70B 109.5 . .
H70A C70 H70B 109.5 . .
C69 C70 H70C 109.5 . .
H70A C70 H70C 109.5 . .
H70B C70 H70C 109.5 . .
C69 C71 H71A 109.5 . .
C69 C71 H71B 109.5 . .
H71A C71 H71B 109.5 . .
C69 C71 H71C 109.5 . .
H71A C71 H71C 109.5 . .
H71B C71 H71C 109.5 . .
C68 C72 C74 110.4(2) . .
C68 C72 C73 112.5(2) . .
C74 C72 C73 110.8(2) . .
C68 C72 H72 107.7 . .
C74 C72 H72 107.7 . .
C73 C72 H72 107.7 . .
C72 C73 H73A 109.5 . .
C72 C73 H73B 109.5 . .
H73A C73 H73B 109.5 . .
C72 C73 H73C 109.5 . .
H73A C73 H73C 109.5 . .
H73B C73 H73C 109.5 . .
C72 C74 H74A 109.5 . .
C72 C74 H74B 109.5 . .
H74A C74 H74B 109.5 . .
C72 C74 H74C 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
C80 C75 C76 117.7(3) . .
C80 C75 C81 121.0(3) . .
C76 C75 C81 121.3(3) . .
C77 C76 C75 121.1(3) . .
C77 C76 H76 119.4 . .
C75 C76 H76 119.4 . .
C76 C77 C78 120.7(3) . .
C76 C77 H77 119.7 . .
C78 C77 H77 119.7 . .
C79 C78 C77 119.0(3) . .
C79 C78 H78 120.5 . .
C77 C78 H78 120.5 . .
C78 C79 C80 120.3(3) . .
C78 C79 H79 119.8 . .
C80 C79 H79 119.8 . .
C79 C80 C75 121.2(3) . .
C79 C80 H80 119.4 . .
C75 C80 H80 119.4 . .
C75 C81 H81A 109.5 . .
C75 C81 H81B 109.5 . .
H81A C81 H81B 109.5 . .
C75 C81 H81C 109.5 . .
H81A C81 H81C 109.5 . .
H81B C81 H81C 109.5 . .
C83 C82 C87 118.2(3) . .
C83 C82 C88 120.3(3) . .
C87 C82 C88 121.5(3) . .
C84 C83 C82 121.4(3) . .
C84 C83 H83 119.3 . .
C82 C83 H83 119.3 . .
C83 C84 C85 119.7(3) . .
C83 C84 H84 120.1 . .
C85 C84 H84 120.1 . .
C86 C85 C84 119.4(3) . .
C86 C85 H85 120.3 . .
C84 C85 H85 120.3 . .
C85 C86 C87 120.5(3) . .
C85 C86 H86 119.7 . .
C87 C86 H86 119.7 . .
C86 C87 C82 120.7(3) . .
C86 C87 H87 119.6 . .
C82 C87 H87 119.6 . .
C82 C88 H88A 109.5 . .
C82 C88 H88B 109.5 . .
H88A C88 H88B 109.5 . .
C82 C88 H88C 109.5 . .
H88A C88 H88C 109.5 . .
H88B C88 H88C 109.5 . .
C94 C89 C90 120.7(6) . .
C94 C89 C95 114.5(6) . .
C90 C89 C95 124.7(6) . .
C89 C90 C91 125.2(4) . .
C89 C90 H90 117.4 . .
C91 C90 H90 117.4 . .
C90 C91 C92 113.5(4) . .
C90 C91 H91 123.3 . .
C92 C91 H91 123.3 . .
C93 C92 C91 111.9(4) . .
C93 C92 H92 124.0 . .
C91 C92 H92 124.0 . .
C94 C93 C92 122.9(4) . .
C94 C93 H93 118.5 . .
C92 C93 H93 118.5 . .
C89 C94 C93 125.7(6) . .
C89 C94 H94 117.2 . .
C93 C94 H94 117.2 . .
C89 C95 H95A 109.5 . .
C89 C95 H95B 109.5 . .
H95A C95 H95B 109.5 . .
C89 C95 H95C 109.5 . .
H95A C95 H95C 109.5 . .
H95B C95 H95C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C2 1.225(2) .
O2 C4 1.224(2) .
O3 C39 1.225(2) .
O4 C41 1.223(3) .
N1 C1 1.316(3) .
N1 C26 1.459(2) .
N1 C4 1.467(2) .
N2 C1 1.312(3) .
N2 C14 1.454(3) .
N2 C2 1.457(2) .
N3 C38 1.314(3) .
N3 C63 1.460(3) .
N3 C41 1.463(2) .
N4 C38 1.313(3) .
N4 C39 1.454(2) .
N4 C51 1.458(3) .
C1 H1 0.9500 .
C2 C3 1.424(3) .
C3 C4 1.417(3) .
C3 C5 1.481(3) .
C5 C10 1.400(3) .
C5 C6 1.401(3) .
C6 C7 1.378(3) .
C6 H6 0.9500 .
C7 C8 1.398(3) .
C7 H7 0.9500 .
C8 C9 1.393(3) .
C8 C11 1.481(3) .
C9 C10 1.388(3) .
C9 H9 0.9500 .
C10 H10 0.9500 .
C11 C12 1.397(3) .
C11 C13 1.402(3) 3_567
C12 C13 1.387(3) .
C12 H12 0.9500 .
C13 C11 1.402(3) 3_567
C13 H13 0.9500 .
C14 C15 1.396(3) .
C14 C19 1.397(3) .
C15 C16 1.391(3) .
C15 C20 1.520(3) .
C16 C17 1.384(3) .
C16 H16 0.9500 .
C17 C18 1.387(3) .
C17 H17 0.9500 .
C18 C19 1.393(3) .
C18 H18 0.9500 .
C19 C23 1.525(3) .
C20 C22 1.523(3) .
C20 C21 1.529(3) .
C20 H20 1.0000 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C24 1.526(3) .
C23 C25 1.530(3) .
C23 H23 1.0000 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 C31 1.394(3) .
C26 C27 1.398(3) .
C27 C28 1.397(3) .
C27 C32 1.518(4) .
C28 C29 1.386(4) .
C28 H28 0.9500 .
C29 C30 1.372(4) .
C29 H29 0.9500 .
C30 C31 1.399(3) .
C30 H30 0.9500 .
C31 C35 1.520(3) .
C32 C33 1.529(3) .
C32 C34 1.530(4) .
C32 H32 1.0000 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 C36 1.529(4) .
C35 C37 1.533(4) .
C35 H35 1.0000 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 H38 0.9500 .
C39 C40 1.418(3) .
C40 C41 1.419(3) .
C40 C42 1.486(3) .
C42 C47 1.401(3) .
C42 C43 1.402(3) .
C43 C44 1.385(3) .
C43 H43 0.9500 .
C44 C45 1.395(3) .
C44 H44 0.9500 .
C45 C46 1.391(3) .
C45 C48 1.481(3) .
C46 C47 1.386(3) .
C46 H46 0.9500 .
C47 H47 0.9500 .
C48 C50 1.399(3) 3_667
C48 C49 1.399(3) .
C49 C50 1.389(3) .
C49 H49 0.9500 .
C50 C48 1.399(3) 3_667
C50 H50 0.9500 .
C51 C56 1.393(3) .
C51 C52 1.394(3) .
C52 C53 1.397(3) .
C52 C57 1.520(3) .
C53 C54 1.387(4) .
C53 H53 0.9500 .
C54 C55 1.380(4) .
C54 H54 0.9500 .
C55 C56 1.395(3) .
C55 H55 0.9500 .
C56 C60 1.517(3) .
C57 C58 1.530(3) .
C57 C59 1.531(4) .
C57 H57 1.0000 .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
C60 C62 1.525(4) .
C60 C61 1.530(4) .
C60 H60 1.0000 .
C61 H61A 0.9800 .
C61 H61B 0.9800 .
C61 H61C 0.9800 .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
C63 C68 1.395(3) .
C63 C64 1.402(3) .
C64 C65 1.388(3) .
C64 C69 1.510(3) .
C65 C66 1.373(4) .
C65 H65 0.9500 .
C66 C67 1.384(4) .
C66 H66 0.9500 .
C67 C68 1.396(3) .
C67 H67 0.9500 .
C68 C72 1.523(3) .
C69 C71 1.510(4) .
C69 C70 1.537(3) .
C69 H69 1.0000 .
C70 H70A 0.9800 .
C70 H70B 0.9800 .
C70 H70C 0.9800 .
C71 H71A 0.9800 .
C71 H71B 0.9800 .
C71 H71C 0.9800 .
C72 C74 1.525(4) .
C72 C73 1.532(4) .
C72 H72 1.0000 .
C73 H73A 0.9800 .
C73 H73B 0.9800 .
C73 H73C 0.9800 .
C74 H74A 0.9800 .
C74 H74B 0.9800 .
C74 H74C 0.9800 .
C75 C80 1.384(4) .
C75 C76 1.388(5) .
C75 C81 1.507(4) .
C76 C77 1.369(4) .
C76 H76 0.9500 .
C77 C78 1.376(4) .
C77 H77 0.9500 .
C78 C79 1.375(4) .
C78 H78 0.9500 .
C79 C80 1.377(4) .
C79 H79 0.9500 .
C80 H80 0.9500 .
C81 H81A 0.9800 .
C81 H81B 0.9800 .
C81 H81C 0.9800 .
C82 C83 1.381(4) .
C82 C87 1.384(4) .
C82 C88 1.514(4) .
C83 C84 1.376(4) .
C83 H83 0.9500 .
C84 C85 1.385(4) .
C84 H84 0.9500 .
C85 C86 1.374(4) .
C85 H85 0.9500 .
C86 C87 1.378(4) .
C86 H86 0.9500 .
C87 H87 0.9500 .
C88 H88A 0.9800 .
C88 H88B 0.9800 .
C88 H88C 0.9800 .
C89 C94 1.200(7) .
C89 C90 1.267(7) .
C89 C95 1.575(8) .
C90 C91 1.402(6) .
C90 H90 0.9500 .
C91 C92 1.547(7) .
C91 H91 0.9500 .
C92 C93 1.375(6) .
C92 H92 0.9500 .
C93 C94 1.324(6) .
C93 H93 0.9500 .
C94 H94 0.9500 .
C95 H95A 0.9800 .
C95 H95B 0.9800 .
C95 H95C 0.9800 .
