#------------------------------------------------------------------------------
#$Date: 2019-11-25 17:23:31 +0200 (Mon, 25 Nov 2019) $
#$Revision: 241444 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/11/4131164.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_4131164
loop_
_publ_author_name
'Aghabali, Amineh'
'Jun, Sharon'
'Olmstead, Marilyn M.'
'Balch, Alan L.'
_publ_section_title
;
 Silver(I)-Mediated Modification, Dimerization, and Polymerization of an
 Open-Cage Fullerene.
;
_journal_issue                   50
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16459
_journal_page_last               16465
_journal_paper_doi               10.1021/jacs.6b10394
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C80 H14 N2 O2, 2.5(C6 H6)'
_chemical_formula_sum            'C95 H29 N2 O2'
_chemical_formula_weight         1230.20
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   fmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                82.685(3)
_cell_angle_beta                 85.938(3)
_cell_angle_gamma                76.786(3)
_cell_formula_units_Z            2
_cell_length_a                   10.0211(5)
_cell_length_b                   16.2229(9)
_cell_length_c                   16.7816(8)
_cell_measurement_reflns_used    5561
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      71.93
_cell_measurement_theta_min      5.16
_cell_volume                     2631.9(2)
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_collection       'Apex2 (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2013)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'Bruker Apex DUO'
_diffrn_measurement_method       ω
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_av_unetI/netI     0.0698
_diffrn_reflns_Laue_measured_fraction_full 0.948
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17249
_diffrn_reflns_point_group_measured_fraction_full 0.948
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        63.685
_diffrn_reflns_theta_max         63.684
_diffrn_reflns_theta_min         2.816
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.723
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.5943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2014)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_description       plate
_exptl_crystal_F_000             1258
_exptl_crystal_size_max          0.309
_exptl_crystal_size_mid          0.137
_exptl_crystal_size_min          0.044
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     923
_refine_ls_number_reflns         8225
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0624
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1013P)²+0.6747P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1601
_refine_ls_wR_factor_ref         0.1781
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5831
_reflns_number_total             8225
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja6b10394_si_002.cif
_cod_data_source_block           aa104
_cod_database_code               4131164
_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   0.807
_shelx_estimated_absorpt_t_max   0.969
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.5849(3) 0.79217(18) 0.62147(15) 0.0340(6) Uani 1 1 d . . . . .
N2 N 0.9042(3) 0.8212(2) 0.68474(16) 0.0396(7) Uani 1 1 d . . . . .
O1 O 0.8316(2) 0.73304(16) 0.53258(13) 0.0411(6) Uani 1 1 d . . . . .
O2 O 0.5896(2) 0.67630(16) 0.51191(13) 0.0393(6) Uani 1 1 d . . . . .
C1 C 0.4553(3) 0.6127(2) 0.69558(17) 0.0298(7) Uani 1 1 d . . . . .
C2 C 0.5840(3) 0.6806(2) 0.76796(17) 0.0302(7) Uani 1 1 d . . . . .
C3 C 0.7043(3) 0.7037(2) 0.73936(17) 0.0311(7) Uani 1 1 d . . . . .
C4 C 0.8169(3) 0.7057(2) 0.60263(17) 0.0351(7) Uani 1 1 d . . . . .
C5 C 0.9023(3) 0.6250(2) 0.63742(17) 0.0335(7) Uani 1 1 d . . . . .
C6 C 0.9392(3) 0.5491(2) 0.60091(17) 0.0335(7) Uani 1 1 d . . . . .
C7 C 0.8489(3) 0.5059(2) 0.55759(17) 0.0365(8) Uani 1 1 d . . . . .
C8 C 0.7084(3) 0.5283(2) 0.54917(16) 0.0337(7) Uani 1 1 d . . . . .
C9 C 0.5995(3) 0.6110(2) 0.55606(17) 0.0332(7) Uani 1 1 d . . . . .
C10 C 0.4998(3) 0.5825(2) 0.62246(18) 0.0322(7) Uani 1 1 d . . . . .
C11 C 0.5088(3) 0.4954(2) 0.61327(17) 0.0329(7) Uani 1 1 d . . . . .
C12 C 0.4596(3) 0.4404(2) 0.67180(18) 0.0335(7) Uani 1 1 d . . . . .
C13 C 0.4255(3) 0.4694(2) 0.74984(18) 0.0320(7) Uani 1 1 d . . . . .
C14 C 0.4390(3) 0.5499(2) 0.76355(18) 0.0310(7) Uani 1 1 d . . . . .
C15 C 0.4956(3) 0.5578(2) 0.84028(17) 0.0307(7) Uani 1 1 d . . . . .
C16 C 0.5812(3) 0.6194(2) 0.83800(16) 0.0302(7) Uani 1 1 d . . . . .
C17 C 0.6952(3) 0.6006(2) 0.88596(16) 0.0325(7) Uani 1 1 d . . . . .
C18 C 0.8243(3) 0.6188(2) 0.85257(17) 0.0329(7) Uani 1 1 d . . . . .
C19 C 0.8308(3) 0.6587(2) 0.77446(18) 0.0313(7) Uani 1 1 d . . . . .
C20 C 0.9411(3) 0.6209(2) 0.72036(18) 0.0339(7) Uani 1 1 d . . . . .
C21 C 1.0435(3) 0.5541(2) 0.75150(18) 0.0326(7) Uani 1 1 d . . . . .
C22 C 1.1022(3) 0.4834(2) 0.70645(19) 0.0370(8) Uani 1 1 d . . . . .
C23 C 1.0451(3) 0.4810(2) 0.63423(18) 0.0373(8) Uani 1 1 d . . . . .
C24 C 1.0328(3) 0.4002(2) 0.61233(18) 0.0357(7) Uani 1 1 d . . . . .
C25 C 0.9124(3) 0.4155(2) 0.56693(17) 0.0367(8) Uani 1 1 d . . . . .
C26 C 0.8377(4) 0.3530(2) 0.57269(17) 0.0365(8) Uani 1 1 d . . . . .
C27 C 0.6891(3) 0.3776(2) 0.57351(17) 0.0361(8) Uani 1 1 d . . . . .
C28 C 0.6306(3) 0.4627(2) 0.56387(17) 0.0354(8) Uani 1 1 d . . . . .
C29 C 0.6341(3) 0.3191(2) 0.63195(17) 0.0329(7) Uani 1 1 d . . . . .
C30 C 0.5203(3) 0.3510(2) 0.68088(18) 0.0349(7) Uani 1 1 d . . . . .
C31 C 0.5184(3) 0.3211(2) 0.76617(19) 0.0347(7) Uani 1 1 d . . . . .
C32 C 0.4585(3) 0.3958(2) 0.80830(19) 0.0330(7) Uani 1 1 d . . . . .
C33 C 0.5061(3) 0.4032(2) 0.88111(18) 0.0352(7) Uani 1 1 d . . . . .
C34 C 0.5247(3) 0.4849(2) 0.89730(18) 0.0344(7) Uani 1 1 d . . . . .
C35 C 0.6410(3) 0.4689(2) 0.94763(16) 0.0331(7) Uani 1 1 d . . . . .
C36 C 0.7257(3) 0.5247(2) 0.94184(16) 0.0332(7) Uani 1 1 d . . . . .
C37 C 0.8739(3) 0.4933(2) 0.94240(17) 0.0354(8) Uani 1 1 d . . . . .
C38 C 0.9322(3) 0.5508(2) 0.88544(17) 0.0330(7) Uani 1 1 d . . . . .
C39 C 1.0440(3) 0.5196(2) 0.83580(18) 0.0342(7) Uani 1 1 d . . . . .
C40 C 1.1028(3) 0.4294(2) 0.84222(18) 0.0343(7) Uani 1 1 d . . . . .
C41 C 1.1413(3) 0.4059(2) 0.76154(18) 0.0342(7) Uani 1 1 d . . . . .
C42 C 1.1261(3) 0.3283(2) 0.74160(19) 0.0362(8) Uani 1 1 d . . . . .
C43 C 1.0738(3) 0.3245(2) 0.66353(18) 0.0364(8) Uani 1 1 d . . . . .
C44 C 0.9906(3) 0.2625(2) 0.67281(18) 0.0362(8) Uani 1 1 d . . . . .
C45 C 0.8749(3) 0.2761(2) 0.62843(18) 0.0353(7) Uani 1 1 d . . . . .
C46 C 0.7488(3) 0.2566(2) 0.66537(19) 0.0350(7) Uani 1 1 d . . . . .
C47 C 0.7445(3) 0.2253(2) 0.74828(19) 0.0359(7) Uani 1 1 d . . . . .
C48 C 0.6256(3) 0.2598(2) 0.79853(19) 0.0358(7) Uani 1 1 d . . . . .
C49 C 0.6756(3) 0.2670(2) 0.87635(18) 0.0368(8) Uani 1 1 d . . . . .
C50 C 0.6145(3) 0.3366(2) 0.91727(18) 0.0361(7) Uani 1 1 d . . . . .
C51 C 0.6979(3) 0.3779(2) 0.95888(17) 0.0351(7) Uani 1 1 d . . . . .
C52 C 0.8387(4) 0.3477(2) 0.95856(17) 0.0346(7) Uani 1 1 d . . . . .
C53 C 0.9293(4) 0.4075(2) 0.94939(17) 0.0371(8) Uani 1 1 d . . . . .
C54 C 1.0473(3) 0.3739(2) 0.89847(17) 0.0357(8) Uani 1 1 d . . . . .
C55 C 1.0308(3) 0.2934(2) 0.87672(19) 0.0370(8) Uani 1 1 d . . . . .
C56 C 1.0705(3) 0.2708(2) 0.79957(19) 0.0355(7) Uani 1 1 d . . . . .
C57 C 0.9868(3) 0.2293(2) 0.75783(19) 0.0362(8) Uani 1 1 d . . . . .
C58 C 0.8653(4) 0.2126(2) 0.79428(19) 0.0370(8) Uani 1 1 d . . . . .
C59 C 0.8231(3) 0.2370(2) 0.87412(18) 0.0349(7) Uani 1 1 d . . . . .
C60 C 0.9027(3) 0.2764(2) 0.91418(17) 0.0346(7) Uani 1 1 d . . . . .
C61 C 0.4593(3) 0.7021(2) 0.71734(17) 0.0319(7) Uani 1 1 d . . . . .
C62 C 0.4743(3) 0.7670(2) 0.64376(17) 0.0340(7) Uani 1 1 d . . . . .
C63 C 0.7111(3) 0.7600(2) 0.66121(18) 0.0343(7) Uani 1 1 d . . . . .
C64 C 0.3352(3) 0.7409(2) 0.77166(18) 0.0333(7) Uani 1 1 d . . . . .
C65 C 0.3473(4) 0.8084(2) 0.8120(2) 0.0398(8) Uani 1 1 d . . . . .
H65 H 0.4269 0.8313 0.8024 0.048 Uiso 1 1 calc R U . . .
C66 C 0.2450(4) 0.8427(2) 0.8661(2) 0.0418(8) Uani 1 1 d . . . . .
H66 H 0.2544 0.8891 0.8928 0.050 Uiso 1 1 calc R U . . .
C67 C 0.1292(3) 0.8095(2) 0.88104(19) 0.0393(8) Uani 1 1 d . . . . .
H67 H 0.0594 0.8326 0.9184 0.047 Uiso 1 1 calc R U . . .
C68 C 0.1156(3) 0.7429(2) 0.84167(19) 0.0373(8) Uani 1 1 d . . . . .
H68 H 0.0359 0.7201 0.8518 0.045 Uiso 1 1 calc R U . . .
C69 C 0.2180(3) 0.7085(2) 0.78692(18) 0.0351(7) Uani 1 1 d . . . . .
H69 H 0.2075 0.6625 0.7599 0.042 Uiso 1 1 calc R U . . .
C70 C 0.3528(3) 0.8062(2) 0.59403(18) 0.0383(8) Uani 1 1 d . . . . .
C71 C 0.3503(4) 0.8852(3) 0.5489(2) 0.0457(9) Uani 1 1 d . . . . .
H71 H 0.4241 0.9125 0.5509 0.055 Uiso 1 1 calc R U . . .
C72 C 0.2408(4) 0.9236(3) 0.5013(2) 0.0519(10) Uani 1 1 d . . . . .
H72 H 0.2390 0.9778 0.4717 0.062 Uiso 1 1 calc R U . . .
C73 C 0.1340(4) 0.8836(3) 0.4966(2) 0.0466(9) Uani 1 1 d . . . . .
H73 H 0.0597 0.9098 0.4632 0.056 Uiso 1 1 calc R U . . .
C74 C 0.1360(3) 0.8065(2) 0.54010(19) 0.0408(8) Uani 1 1 d . . . . .
H74 H 0.0625 0.7792 0.5370 0.049 Uiso 1 1 calc R U . . .
C75 C 0.2441(3) 0.7674(2) 0.58887(18) 0.0385(8) Uani 1 1 d . . . . .
H75 H 0.2438 0.7137 0.6189 0.046 Uiso 1 1 calc R U . . .
C76 C 0.7687(4) 0.8369(2) 0.67561(18) 0.0365(7) Uani 1 1 d . . . . .
C77 C 0.6835(4) 0.9170(2) 0.6799(2) 0.0416(8) Uani 1 1 d . . . . .
H77 H 0.5879 0.9261 0.6726 0.050 Uiso 1 1 calc R U . . .
C78 C 0.7406(4) 0.9834(3) 0.6949(2) 0.0452(9) Uani 1 1 d . . . . .
H78 H 0.6848 1.0387 0.6986 0.054 Uiso 1 1 calc R U . . .
C79 C 0.8813(4) 0.9675(3) 0.7044(2) 0.0462(9) Uani 1 1 d . . . . .
H79 H 0.9235 1.0116 0.7146 0.055 Uiso 1 1 calc R U . . .
C80 C 0.9580(4) 0.8862(2) 0.69872(19) 0.0388(8) Uani 1 1 d . . . . .
H80 H 1.0541 0.8757 0.7050 0.047 Uiso 1 1 calc R U . . .
C81 C 0.7214(4) 0.8407(3) 0.8962(2) 0.0503(10) Uani 1 1 d . . . . .
H81 H 0.7858 0.8344 0.8518 0.060 Uiso 1 1 calc R U . . .
C82 C 0.7433(4) 0.7850(3) 0.9647(2) 0.0502(9) Uani 1 1 d . . . . .
H82 H 0.8228 0.7399 0.9678 0.060 Uiso 1 1 calc R U . . .
C83 C 0.6499(4) 0.7943(3) 1.0296(3) 0.0544(10) Uani 1 1 d . . . . .
H83 H 0.6655 0.7559 1.0774 0.065 Uiso 1 1 calc R U . . .
C84 C 0.5350(4) 0.8589(3) 1.0245(2) 0.0553(10) Uani 1 1 d . . . . .
H84 H 0.4710 0.8654 1.0691 0.066 Uiso 1 1 calc R U . . .
C85 C 0.5115(4) 0.9145(3) 0.9556(2) 0.0520(10) Uani 1 1 d . . . . .
H85 H 0.4308 0.9587 0.9520 0.062 Uiso 1 1 calc R U . . .
C86 C 0.6064(4) 0.9058(3) 0.8913(2) 0.0504(9) Uani 1 1 d . . . . .
H86 H 0.5919 0.9449 0.8439 0.060 Uiso 1 1 calc R U . . .
C93 C 0.8819(4) -0.0305(3) 1.0053(3) 0.0536(10) Uani 1 1 d . . . . .
H93 H 0.8002 -0.0514 1.0091 0.064 Uiso 1 1 calc R U . . .
C94 C 0.9181(5) 0.0133(3) 0.9352(2) 0.0565(11) Uani 1 1 d . . . . .
H94 H 0.8621 0.0224 0.8901 0.068 Uiso 1 1 calc R U . . .
C95 C 1.0364(4) 0.0445(3) 0.9298(2) 0.0540(10) Uani 1 1 d . . . . .
H95 H 1.0611 0.0754 0.8812 0.065 Uiso 1 1 calc R U . . .
C91A C 0.7585(8) 0.9619(5) 0.2821(7) 0.046(3) Uani 0.57(2) 1 d G . P A 1
H91A H 0.8131 1.0018 0.2635 0.055 Uiso 0.57(2) 1 calc R U P A 1
C90A C 0.6761(7) 0.9389(6) 0.2294(3) 0.039(3) Uani 0.57(2) 1 d G . P A 1
H90A H 0.6744 0.9631 0.1748 0.047 Uiso 0.57(2) 1 calc R U P A 1
C89A C 0.5962(7) 0.8805(6) 0.2566(6) 0.049(3) Uani 0.57(2) 1 d G . P A 1
H89A H 0.5399 0.8648 0.2206 0.059 Uiso 0.57(2) 1 calc R U P A 1
C88A C 0.5987(11) 0.8451(4) 0.3366(7) 0.051(3) Uani 0.57(2) 1 d G . P A 1
H88A H 0.5441 0.8052 0.3552 0.062 Uiso 0.57(2) 1 calc R U P A 1
C87A C 0.6811(12) 0.8681(7) 0.3893(3) 0.054(4) Uani 0.57(2) 1 d G . P A 1
H87A H 0.6828 0.8439 0.4439 0.064 Uiso 0.57(2) 1 calc R U P A 1
C92A C 0.7610(9) 0.9265(8) 0.3621(6) 0.051(4) Uani 0.57(2) 1 d G . P A 1
H92A H 0.8173 0.9422 0.3981 0.061 Uiso 0.57(2) 1 calc R U P A 1
C91B C 0.739(2) 0.9590(8) 0.2580(8) 0.068(7) Uani 0.43(2) 1 d G . P A 2
H91B H 0.7725 0.9966 0.2177 0.082 Uiso 0.43(2) 1 calc R U P A 2
C90B C 0.653(2) 0.9090(11) 0.2378(7) 0.079(8) Uani 0.43(2) 1 d G . P A 2
H90B H 0.6287 0.9126 0.1837 0.094 Uiso 0.43(2) 1 calc R U P A 2
C89B C 0.6041(12) 0.8540(9) 0.2969(13) 0.070(7) Uani 0.43(2) 1 d G . P A 2
H89B H 0.5457 0.8198 0.2831 0.084 Uiso 0.43(2) 1 calc R U P A 2
C88B C 0.6402(11) 0.8488(6) 0.3761(10) 0.054(5) Uani 0.43(2) 1 d G . P A 2
H88B H 0.6065 0.8112 0.4165 0.065 Uiso 0.43(2) 1 calc R U P A 2
C87B C 0.7256(11) 0.8987(9) 0.3963(5) 0.050(4) Uani 0.43(2) 1 d G . P A 2
H87B H 0.7503 0.8952 0.4505 0.060 Uiso 0.43(2) 1 calc R U P A 2
C92B C 0.7749(13) 0.9538(8) 0.3373(11) 0.065(5) Uani 0.43(2) 1 d G . P A 2
H92B H 0.8333 0.9880 0.3510 0.078 Uiso 0.43(2) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
C62 N1 C63 123.2(3) . .
C76 N2 C80 117.7(3) . .
C10 C1 C14 117.1(3) . .
C10 C1 C61 125.2(3) . .
C14 C1 C61 115.4(3) . .
C3 C2 C16 121.1(3) . .
C3 C2 C61 120.9(3) . .
C16 C2 C61 116.5(3) . .
C2 C3 C19 119.0(3) . .
C2 C3 C63 121.3(3) . .
C19 C3 C63 118.2(3) . .
O1 C4 C5 121.6(3) . .
O1 C4 C63 120.5(3) . .
C5 C4 C63 117.7(2) . .
C6 C5 C20 117.1(3) . .
C6 C5 C4 125.9(3) . .
C20 C5 C4 116.8(3) . .
C5 C6 C23 119.3(3) . .
C5 C6 C7 128.9(3) . .
C23 C6 C7 105.1(3) . .
C8 C7 C25 117.0(3) . .
C8 C7 C6 129.0(3) . .
C25 C7 C6 106.1(3) . .
C7 C8 C28 118.9(3) . .
C7 C8 C9 133.6(3) . .
C28 C8 C9 103.6(3) . .
O2 C9 C8 126.4(3) . .
O2 C9 C10 130.8(3) . .
C8 C9 C10 102.1(3) . .
C1 C10 C11 120.0(3) . .
C1 C10 C9 130.8(3) . .
C11 C10 C9 104.0(3) . .
C12 C11 C10 122.5(3) . .
C12 C11 C28 119.4(3) . .
C10 C11 C28 110.4(3) . .
C11 C12 C30 121.0(3) . .
C11 C12 C13 116.7(3) . .
C30 C12 C13 109.6(3) . .
C14 C13 C32 122.8(3) . .
C14 C13 C12 120.6(3) . .
C32 C13 C12 107.1(3) . .
C13 C14 C1 119.7(3) . .
C13 C14 C15 117.7(3) . .
C1 C14 C15 117.5(3) . .
C34 C15 C16 117.6(3) . .
C34 C15 C14 118.3(3) . .
C16 C15 C14 116.6(3) . .
C17 C16 C2 116.7(3) . .
C17 C16 C15 119.3(3) . .
C2 C16 C15 119.6(3) . .
C16 C17 C36 122.1(3) . .
C16 C17 C18 119.7(3) . .
C36 C17 C18 107.9(3) . .
C19 C18 C38 123.1(3) . .
C19 C18 C17 119.3(3) . .
C38 C18 C17 107.2(3) . .
C18 C19 C3 117.8(3) . .
C18 C19 C20 117.7(3) . .
C3 C19 C20 117.2(3) . .
C21 C20 C19 118.6(3) . .
C21 C20 C5 119.7(3) . .
C19 C20 C5 114.5(3) . .
C20 C21 C22 121.0(3) . .
C20 C21 C39 122.7(3) . .
C22 C21 C39 106.5(3) . .
C23 C22 C21 117.8(3) . .
C23 C22 C41 120.2(3) . .
C21 C22 C41 109.6(3) . .
C22 C23 C6 122.0(3) . .
C22 C23 C24 119.1(3) . .
C6 C23 C24 111.4(3) . .
C43 C24 C25 121.3(3) . .
C43 C24 C23 121.4(3) . .
C25 C24 C23 107.3(3) . .
C26 C25 C24 118.7(3) . .
C26 C25 C7 122.8(3) . .
C24 C25 C7 110.0(3) . .
C25 C26 C27 119.3(3) . .
C25 C26 C45 120.5(3) . .
C27 C26 C45 107.5(3) . .
C28 C27 C29 121.6(3) . .
C28 C27 C26 117.3(3) . .
C29 C27 C26 108.7(3) . .
C27 C28 C8 123.6(3) . .
C27 C28 C11 119.2(3) . .
C8 C28 C11 107.4(3) . .
C30 C29 C46 120.5(3) . .
C30 C29 C27 119.0(3) . .
C46 C29 C27 107.4(3) . .
C29 C30 C12 119.6(3) . .
C29 C30 C31 119.4(3) . .
C12 C30 C31 107.9(3) . .
C48 C31 C30 120.7(3) . .
C48 C31 C32 119.9(3) . .
C30 C31 C32 106.7(3) . .
C33 C32 C13 120.0(3) . .
C33 C32 C31 120.1(3) . .
C13 C32 C31 108.7(3) . .
C32 C33 C34 119.2(3) . .
C32 C33 C50 120.1(3) . .
C34 C33 C50 109.2(3) . .
C15 C34 C33 122.0(3) . .
C15 C34 C35 121.3(3) . .
C33 C34 C35 107.1(3) . .
C36 C35 C34 120.7(3) . .
C36 C35 C51 120.0(3) . .
C34 C35 C51 108.5(3) . .
C35 C36 C17 118.7(3) . .
C35 C36 C37 120.3(3) . .
C17 C36 C37 108.8(3) . .
C53 C37 C38 120.6(3) . .
C53 C37 C36 120.2(3) . .
C38 C37 C36 106.5(3) . .
C39 C38 C37 120.2(3) . .
C39 C38 C18 118.9(3) . .
C37 C38 C18 109.5(3) . .
C38 C39 C40 119.8(3) . .
C38 C39 C21 118.2(3) . .
C40 C39 C21 109.1(3) . .
C54 C40 C39 119.9(3) . .
C54 C40 C41 119.2(3) . .
C39 C40 C41 108.1(3) . .
C42 C41 C40 120.2(3) . .
C42 C41 C22 120.7(3) . .
C40 C41 C22 106.6(3) . .
C41 C42 C56 120.7(3) . .
C41 C42 C43 119.3(3) . .
C56 C42 C43 107.8(3) . .
C24 C43 C44 119.3(3) . .
C24 C43 C42 119.1(3) . .
C44 C43 C42 108.6(3) . .
C45 C44 C43 119.8(3) . .
C45 C44 C57 120.4(3) . .
C43 C44 C57 107.5(3) . .
C44 C45 C46 120.5(3) . .
C44 C45 C26 120.1(3) . .
C46 C45 C26 107.5(3) . .
C47 C46 C29 119.8(3) . .
C47 C46 C45 119.2(3) . .
C29 C46 C45 108.9(3) . .
C46 C47 C58 119.8(3) . .
C46 C47 C48 118.8(3) . .
C58 C47 C48 108.2(3) . .
C31 C48 C47 120.6(3) . .
C31 C48 C49 120.1(3) . .
C47 C48 C49 107.1(3) . .
C50 C49 C59 119.9(3) . .
C50 C49 C48 119.4(3) . .
C59 C49 C48 108.6(3) . .
C49 C50 C51 120.2(3) . .
C49 C50 C33 120.2(3) . .
C51 C50 C33 107.0(3) . .
C52 C51 C50 119.8(3) . .
C52 C51 C35 119.7(3) . .
C50 C51 C35 108.1(3) . .
C51 C52 C60 119.9(3) . .
C51 C52 C53 120.0(3) . .
C60 C52 C53 107.7(3) . .
C37 C53 C54 119.9(3) . .
C37 C53 C52 119.6(3) . .
C54 C53 C52 108.2(3) . .
C40 C54 C55 120.0(3) . .
C40 C54 C53 119.7(3) . .
C55 C54 C53 107.8(3) . .
C56 C55 C54 120.3(3) . .
C56 C55 C60 119.1(3) . .
C54 C55 C60 108.5(3) . .
C55 C56 C42 119.6(3) . .
C55 C56 C57 120.5(3) . .
C42 C56 C57 108.2(3) . .
C58 C57 C56 120.0(3) . .
C58 C57 C44 119.5(3) . .
C56 C57 C44 107.9(3) . .
C57 C58 C47 120.6(3) . .
C57 C58 C59 119.5(3) . .
C47 C58 C59 108.5(3) . .
C60 C59 C49 119.8(3) . .
C60 C59 C58 120.6(3) . .
C49 C59 C58 107.5(3) . .
C59 C60 C52 120.3(3) . .
C59 C60 C55 120.2(3) . .
C52 C60 C55 107.7(3) . .
C2 C61 C62 112.0(3) . .
C2 C61 C1 100.9(3) . .
C62 C61 C1 113.8(2) . .
C2 C61 C64 107.1(2) . .
C62 C61 C64 109.2(3) . .
C1 C61 C64 113.5(3) . .
N1 C62 C70 115.9(3) . .
N1 C62 C61 124.7(3) . .
C70 C62 C61 119.5(3) . .
N1 C63 C3 116.4(3) . .
N1 C63 C76 107.7(3) . .
C3 C63 C76 109.4(3) . .
N1 C63 C4 108.4(2) . .
C3 C63 C4 106.9(3) . .
C76 C63 C4 107.8(3) . .
C69 C64 C65 118.3(3) . .
C69 C64 C61 124.1(3) . .
C65 C64 C61 117.4(3) . .
C66 C65 C64 121.0(3) . .
C66 C65 H65 119.5 . .
C64 C65 H65 119.5 . .
C67 C66 C65 120.1(3) . .
C67 C66 H66 120.0 . .
C65 C66 H66 120.0 . .
C68 C67 C66 119.7(3) . .
C68 C67 H67 120.1 . .
C66 C67 H67 120.1 . .
C67 C68 C69 120.4(3) . .
C67 C68 H68 119.8 . .
C69 C68 H68 119.8 . .
C64 C69 C68 120.5(3) . .
C64 C69 H69 119.7 . .
C68 C69 H69 119.7 . .
C75 C70 C71 118.4(3) . .
C75 C70 C62 123.5(3) . .
C71 C70 C62 118.1(3) . .
C72 C71 C70 120.3(4) . .
C72 C71 H71 119.9 . .
C70 C71 H71 119.9 . .
C71 C72 C73 120.4(4) . .
C71 C72 H72 119.8 . .
C73 C72 H72 119.8 . .
C74 C73 C72 119.6(3) . .
C74 C73 H73 120.2 . .
C72 C73 H73 120.2 . .
C73 C74 C75 120.9(4) . .
C73 C74 H74 119.6 . .
C75 C74 H74 119.6 . .
C74 C75 C70 120.4(4) . .
C74 C75 H75 119.8 . .
C70 C75 H75 119.8 . .
N2 C76 C77 122.8(3) . .
N2 C76 C63 115.9(3) . .
C77 C76 C63 121.4(3) . .
C78 C77 C76 118.8(4) . .
C78 C77 H77 120.6 . .
C76 C77 H77 120.6 . .
C77 C78 C79 118.7(4) . .
C77 C78 H78 120.6 . .
C79 C78 H78 120.6 . .
C80 C79 C78 118.6(4) . .
C80 C79 H79 120.7 . .
C78 C79 H79 120.7 . .
N2 C80 C79 123.5(3) . .
N2 C80 H80 118.3 . .
C79 C80 H80 118.3 . .
C82 C81 C86 120.1(4) . .
C82 C81 H81 119.9 . .
C86 C81 H81 119.9 . .
C81 C82 C83 120.1(4) . .
C81 C82 H82 120.0 . .
C83 C82 H82 120.0 . .
C84 C83 C82 119.7(4) . .
C84 C83 H83 120.1 . .
C82 C83 H83 120.1 . .
C83 C84 C85 120.5(4) . .
C83 C84 H84 119.7 . .
C85 C84 H84 119.7 . .
C84 C85 C86 119.5(4) . .
C84 C85 H85 120.2 . .
C86 C85 H85 120.2 . .
C81 C86 C85 120.0(4) . .
C81 C86 H86 120.0 . .
C85 C86 H86 120.0 . .
C94 C93 C95 120.0(4) . 2_757
C94 C93 H93 120.0 . .
C95 C93 H93 120.0 2_757 .
C93 C94 C95 120.0(4) . .
C93 C94 H94 120.0 . .
C95 C94 H94 120.0 . .
C93 C95 C94 120.0(4) 2_757 .
C93 C95 H95 120.0 2_757 .
C94 C95 H95 120.0 . .
C90A C91A C92A 120.0 . .
C90A C91A H91A 120.0 . .
C92A C91A H91A 120.0 . .
C91A C90A C89A 120.0 . .
C91A C90A H90A 120.0 . .
C89A C90A H90A 120.0 . .
C88A C89A C90A 120.0 . .
C88A C89A H89A 120.0 . .
C90A C89A H89A 120.0 . .
C89A C88A C87A 120.0 . .
C89A C88A H88A 120.0 . .
C87A C88A H88A 120.0 . .
C88A C87A C92A 120.0 . .
C88A C87A H87A 120.0 . .
C92A C87A H87A 120.0 . .
C87A C92A C91A 120.0 . .
C87A C92A H92A 120.0 . .
C91A C92A H92A 120.0 . .
C90B C91B C92B 120.0 . .
C90B C91B H91B 120.0 . .
C92B C91B H91B 120.0 . .
C89B C90B C91B 120.0 . .
C89B C90B H90B 120.0 . .
C91B C90B H90B 120.0 . .
C90B C89B C88B 120.0 . .
C90B C89B H89B 120.0 . .
C88B C89B H89B 120.0 . .
C89B C88B C87B 120.0 . .
C89B C88B H88B 120.0 . .
C87B C88B H88B 120.0 . .
C88B C87B C92B 120.0 . .
C88B C87B H87B 120.0 . .
C92B C87B H87B 120.0 . .
C87B C92B C91B 120.0 . .
C87B C92B H92B 120.0 . .
C91B C92B H92B 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C62 1.283(4) .
N1 C63 1.430(4) .
N2 C76 1.339(4) .
N2 C80 1.342(5) .
O1 C4 1.214(4) .
O2 C9 1.201(4) .
C1 C10 1.386(4) .
C1 C14 1.456(4) .
C1 C61 1.549(5) .
C2 C3 1.379(4) .
C2 C16 1.442(4) .
C2 C61 1.510(4) .
C3 C19 1.435(4) .
C3 C63 1.507(4) .
C4 C5 1.467(5) .
C4 C63 1.585(4) .
C5 C6 1.407(5) .
C5 C20 1.461(4) .
C6 C23 1.432(5) .
C6 C7 1.533(5) .
C7 C8 1.384(5) .
C7 C25 1.453(5) .
C8 C28 1.445(5) .
C8 C9 1.535(5) .
C9 C10 1.541(4) .
C10 C11 1.423(5) .
C11 C12 1.383(5) .
C11 C28 1.460(4) .
C12 C30 1.432(5) .
C12 C13 1.440(4) .
C13 C14 1.392(5) .
C13 C32 1.436(5) .
C14 C15 1.475(4) .
C15 C34 1.412(5) .
C15 C16 1.453(5) .
C16 C17 1.398(4) .
C17 C36 1.436(5) .
C17 C18 1.451(4) .
C18 C19 1.390(4) .
C18 C38 1.440(4) .
C19 C20 1.453(4) .
C20 C21 1.387(5) .
C21 C22 1.443(5) .
C21 C39 1.454(4) .
C22 C23 1.385(4) .
C22 C41 1.456(5) .
C23 C24 1.438(5) .
C24 C43 1.402(5) .
C24 C25 1.430(5) .
C25 C26 1.382(5) .
C26 C27 1.450(5) .
C26 C45 1.453(5) .
C27 C28 1.365(5) .
C27 C29 1.445(5) .
C29 C30 1.396(4) .
C29 C46 1.441(5) .
C30 C31 1.452(4) .
C31 C48 1.376(5) .
C31 C32 1.468(5) .
C32 C33 1.372(4) .
C33 C34 1.441(5) .
C33 C50 1.451(5) .
C34 C35 1.444(5) .
C35 C36 1.366(5) .
C35 C51 1.450(5) .
C36 C37 1.456(5) .
C37 C53 1.369(5) .
C37 C38 1.438(5) .
C38 C39 1.387(5) .
C39 C40 1.440(5) .
C40 C54 1.396(5) .
C40 C41 1.455(4) .
C41 C42 1.386(5) .
C42 C56 1.435(5) .
C42 C43 1.459(4) .
C43 C44 1.434(5) .
C44 C45 1.382(5) .
C44 C57 1.461(4) .
C45 C46 1.450(5) .
C46 C47 1.420(5) .
C47 C58 1.443(5) .
C47 C48 1.456(5) .
C48 C49 1.459(4) .
C49 C50 1.394(5) .
C49 C59 1.445(5) .
C50 C51 1.447(5) .
C51 C52 1.384(5) .
C52 C60 1.454(5) .
C52 C53 1.461(5) .
C53 C54 1.451(5) .
C54 C55 1.448(5) .
C55 C56 1.397(4) .
C55 C60 1.457(5) .
C56 C57 1.452(5) .
C57 C58 1.390(5) .
C58 C59 1.452(4) .
C59 C60 1.384(5) .
C61 C62 1.540(4) .
C61 C64 1.550(4) .
C62 C70 1.496(4) .
C63 C76 1.540(5) .
C64 C69 1.388(5) .
C64 C65 1.391(5) .
C65 C66 1.385(5) .
C65 H65 0.9500 .
C66 C67 1.382(5) .
C66 H66 0.9500 .
C67 C68 1.373(5) .
C67 H67 0.9500 .
C68 C69 1.395(4) .
C68 H68 0.9500 .
C69 H69 0.9500 .
C70 C75 1.390(5) .
C70 C71 1.399(5) .
C71 C72 1.384(5) .
C71 H71 0.9500 .
C72 C73 1.384(6) .
C72 H72 0.9500 .
C73 C74 1.363(5) .
C73 H73 0.9500 .
C74 C75 1.388(5) .
C74 H74 0.9500 .
C75 H75 0.9500 .
C76 C77 1.389(5) .
C77 C78 1.387(5) .
C77 H77 0.9500 .
C78 C79 1.390(5) .
C78 H78 0.9500 .
C79 C80 1.377(5) .
C79 H79 0.9500 .
C80 H80 0.9500 .
C81 C82 1.367(5) .
C81 C86 1.373(5) .
C81 H81 0.9500 .
C82 C83 1.385(6) .
C82 H82 0.9500 .
C83 C84 1.368(6) .
C83 H83 0.9500 .
C84 C85 1.371(6) .
C84 H84 0.9500 .
C85 C86 1.386(6) .
C85 H85 0.9500 .
C86 H86 0.9500 .
C93 C94 1.366(6) .
C93 C95 1.375(6) 2_757
C93 H93 0.9500 .
C94 C95 1.384(6) .
C94 H94 0.9500 .
C95 C93 1.375(6) 2_757
C95 H95 0.9500 .
C91A C90A 1.3900 .
C91A C92A 1.3900 .
C91A H91A 0.9500 .
C90A C89A 1.3900 .
C90A H90A 0.9500 .
C89A C88A 1.3900 .
C89A H89A 0.9500 .
C88A C87A 1.3900 .
C88A H88A 0.9500 .
C87A C92A 1.3900 .
C87A H87A 0.9500 .
C92A H92A 0.9500 .
C91B C90B 1.3900 .
C91B C92B 1.3900 .
C91B H91B 0.9500 .
C90B C89B 1.3900 .
C90B H90B 0.9500 .
C89B C88B 1.3900 .
C89B H89B 0.9500 .
C88B C87B 1.3900 .
C88B H88B 0.9500 .
C87B C92B 1.3900 .
C87B H87B 0.9500 .
C92B H92B 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_4
C16 C2 C3 C19 7.2(4) . .
C61 C2 C3 C19 -158.5(3) . .
C16 C2 C3 C63 173.2(3) . .
C61 C2 C3 C63 7.5(5) . .
O1 C4 C5 C6 -42.9(5) . .
C63 C4 C5 C6 141.4(3) . .
O1 C4 C5 C20 143.4(3) . .
C63 C4 C5 C20 -32.3(4) . .
C20 C5 C6 C23 -19.1(4) . .
C4 C5 C6 C23 167.2(3) . .
C20 C5 C6 C7 127.9(3) . .
C4 C5 C6 C7 -45.8(5) . .
C5 C6 C7 C8 -5.0(5) . .
C23 C6 C7 C8 145.5(3) . .
C5 C6 C7 C25 -152.3(3) . .
C23 C6 C7 C25 -1.8(3) . .
C25 C7 C8 C28 10.6(4) . .
C6 C7 C8 C28 -133.8(3) . .
C25 C7 C8 C9 164.5(3) . .
C6 C7 C8 C9 20.1(5) . .
C7 C8 C9 O2 66.9(5) . .
C28 C8 C9 O2 -136.4(3) . .
C7 C8 C9 C10 -121.8(3) . .
C28 C8 C9 C10 34.8(3) . .
C14 C1 C10 C11 8.9(4) . .
C61 C1 C10 C11 171.2(3) . .
C14 C1 C10 C9 -141.4(3) . .
C61 C1 C10 C9 21.0(5) . .
O2 C9 C10 C1 -66.5(5) . .
C8 C9 C10 C1 122.8(4) . .
O2 C9 C10 C11 139.8(3) . .
C8 C9 C10 C11 -30.9(3) . .
C1 C10 C11 C12 7.8(4) . .
C9 C10 C11 C12 165.1(3) . .
C1 C10 C11 C28 -141.2(3) . .
C9 C10 C11 C28 16.0(3) . .
C10 C11 C12 C30 -150.9(3) . .
C28 C11 C12 C30 -4.4(4) . .
C10 C11 C12 C13 -13.1(4) . .
C28 C11 C12 C13 133.3(3) . .
C11 C12 C13 C14 1.6(4) . .
C30 C12 C13 C14 143.9(3) . .
C11 C12 C13 C32 -145.5(3) . .
C30 C12 C13 C32 -3.2(4) . .
C32 C13 C14 C1 156.7(3) . .
C12 C13 C14 C1 14.9(4) . .
C32 C13 C14 C15 2.8(4) . .
C12 C13 C14 C15 -139.0(3) . .
C10 C1 C14 C13 -20.0(4) . .
C61 C1 C14 C13 175.9(3) . .
C10 C1 C14 C15 133.9(3) . .
C61 C1 C14 C15 -30.1(4) . .
C13 C14 C15 C34 -3.9(4) . .
C1 C14 C15 C34 -158.4(3) . .
C13 C14 C15 C16 145.1(3) . .
C1 C14 C15 C16 -9.3(4) . .
C3 C2 C16 C17 14.9(4) . .
C61 C2 C16 C17 -178.7(3) . .
C3 C2 C16 C15 -141.5(3) . .
C61 C2 C16 C15 24.8(4) . .
C34 C15 C16 C17 6.1(4) . .
C14 C15 C16 C17 -143.2(3) . .
C34 C15 C16 C2 161.9(3) . .
C14 C15 C16 C2 12.6(4) . .
C2 C16 C17 C36 -160.9(3) . .
C15 C16 C17 C36 -4.3(4) . .
C2 C16 C17 C18 -20.1(4) . .
C15 C16 C17 C18 136.5(3) . .
C16 C17 C18 C19 3.2(5) . .
C36 C17 C18 C19 149.0(3) . .
C16 C17 C18 C38 -142.7(3) . .
C36 C17 C18 C38 3.1(3) . .
C38 C18 C19 C3 159.5(3) . .
C17 C18 C19 C3 19.2(5) . .
C38 C18 C19 C20 9.9(5) . .
C17 C18 C19 C20 -130.4(3) . .
C2 C3 C19 C18 -24.5(4) . .
C63 C3 C19 C18 169.2(3) . .
C2 C3 C19 C20 125.2(3) . .
C63 C3 C19 C20 -41.1(4) . .
C18 C19 C20 C21 -8.0(5) . .
C3 C19 C20 C21 -157.7(3) . .
C18 C19 C20 C5 142.5(3) . .
C3 C19 C20 C5 -7.2(4) . .
C6 C5 C20 C21 19.0(4) . .
C4 C5 C20 C21 -166.7(3) . .
C6 C5 C20 C19 -131.1(3) . .
C4 C5 C20 C19 43.2(4) . .
C19 C20 C21 C22 142.1(3) . .
C5 C20 C21 C22 -6.9(5) . .
C19 C20 C21 C39 0.8(5) . .
C5 C20 C21 C39 -148.1(3) . .
C20 C21 C22 C23 -5.3(5) . .
C39 C21 C22 C23 141.4(3) . .
C20 C21 C22 C41 -147.7(3) . .
C39 C21 C22 C41 -1.0(3) . .
C21 C22 C23 C6 5.2(5) . .
C41 C22 C23 C6 143.5(3) . .
C21 C22 C23 C24 -142.0(3) . .
C41 C22 C23 C24 -3.7(4) . .
C5 C6 C23 C22 7.3(5) . .
C7 C6 C23 C22 -146.6(3) . .
C5 C6 C23 C24 156.8(3) . .
C7 C6 C23 C24 2.9(3) . .
C22 C23 C24 C43 1.8(5) . .
C6 C23 C24 C43 -148.7(3) . .
C22 C23 C24 C25 147.7(3) . .
C6 C23 C24 C25 -2.8(3) . .
C43 C24 C25 C26 -1.6(4) . .
C23 C24 C25 C26 -147.5(3) . .
C43 C24 C25 C7 147.4(3) . .
C23 C24 C25 C7 1.5(3) . .
C8 C7 C25 C26 -4.2(4) . .
C6 C7 C25 C26 147.7(3) . .
C8 C7 C25 C24 -151.7(3) . .
C6 C7 C25 C24 0.2(3) . .
C24 C25 C26 C27 141.7(3) . .
C7 C25 C26 C27 -3.1(4) . .
C24 C25 C26 C45 4.6(4) . .
C7 C25 C26 C45 -140.2(3) . .
C25 C26 C27 C28 3.6(4) . .
C45 C26 C27 C28 145.7(3) . .
C25 C26 C27 C29 -139.3(3) . .
C45 C26 C27 C29 2.7(3) . .
C29 C27 C28 C8 141.0(3) . .
C26 C27 C28 C8 3.1(4) . .
C29 C27 C28 C11 -0.6(4) . .
C26 C27 C28 C11 -138.4(3) . .
C7 C8 C28 C27 -10.6(4) . .
C9 C8 C28 C27 -171.5(3) . .
C7 C8 C28 C11 134.7(3) . .
C9 C8 C28 C11 -26.1(3) . .
C12 C11 C28 C27 3.5(4) . .
C10 C11 C28 C27 153.7(3) . .
C12 C11 C28 C8 -143.6(3) . .
C10 C11 C28 C8 6.5(3) . .
C28 C27 C29 C30 -1.4(4) . .
C26 C27 C29 C30 139.6(3) . .
C28 C27 C29 C46 -142.9(3) . .
C26 C27 C29 C46 -1.9(3) . .
C46 C29 C30 C12 136.9(3) . .
C27 C29 C30 C12 0.6(4) . .
C46 C29 C30 C31 0.4(5) . .
C27 C29 C30 C31 -135.9(3) . .
C11 C12 C30 C29 2.4(4) . .
C13 C12 C30 C29 -137.9(3) . .
C11 C12 C30 C31 143.4(3) . .
C13 C12 C30 C31 3.0(4) . .
C29 C30 C31 C48 -2.1(5) . .
C12 C30 C31 C48 -143.1(3) . .
C29 C30 C31 C32 139.4(3) . .
C12 C30 C31 C32 -1.6(3) . .
C14 C13 C32 C33 -0.3(5) . .
C12 C13 C32 C33 145.9(3) . .
C14 C13 C32 C31 -144.0(3) . .
C12 C13 C32 C31 2.1(3) . .
C48 C31 C32 C33 -2.2(5) . .
C30 C31 C32 C33 -144.0(3) . .
C48 C31 C32 C13 141.5(3) . .
C30 C31 C32 C13 -0.3(3) . .
C13 C32 C33 C34 -1.1(4) . .
C31 C32 C33 C34 138.6(3) . .
C13 C32 C33 C50 -140.6(3) . .
C31 C32 C33 C50 -0.9(5) . .
C16 C15 C34 C33 -146.0(3) . .
C14 C15 C34 C33 2.7(4) . .
C16 C15 C34 C35 -4.3(4) . .
C14 C15 C34 C35 144.4(3) . .
C32 C33 C34 C15 -0.2(5) . .
C50 C33 C34 C15 143.3(3) . .
C32 C33 C34 C35 -146.6(3) . .
C50 C33 C34 C35 -3.1(3) . .
C15 C34 C35 C36 0.6(4) . .
C33 C34 C35 C36 147.3(3) . .
C15 C34 C35 C51 -143.8(3) . .
C33 C34 C35 C51 2.9(3) . .
C34 C35 C36 C17 1.4(4) . .
C51 C35 C36 C17 141.7(3) . .
C34 C35 C36 C37 -136.9(3) . .
C51 C35 C36 C37 3.4(4) . .
C16 C17 C36 C35 0.6(4) . .
C18 C17 C36 C35 -144.2(3) . .
C16 C17 C36 C37 143.2(3) . .
C18 C17 C36 C37 -1.6(3) . .
C35 C36 C37 C53 -0.5(4) . .
C17 C36 C37 C53 -142.5(3) . .
C35 C36 C37 C38 141.4(3) . .
C17 C36 C37 C38 -0.6(3) . .
C53 C37 C38 C39 1.2(4) . .
C36 C37 C38 C39 -140.5(3) . .
C53 C37 C38 C18 144.2(3) . .
C36 C37 C38 C18 2.5(3) . .
C19 C18 C38 C39 -4.3(5) . .
C17 C18 C38 C39 140.0(3) . .
C19 C18 C38 C37 -147.9(3) . .
C17 C18 C38 C37 -3.5(3) . .
C37 C38 C39 C40 -0.8(4) . .
C18 C38 C39 C40 -140.5(3) . .
C37 C38 C39 C21 136.5(3) . .
C18 C38 C39 C21 -3.2(5) . .
C20 C21 C39 C38 4.9(5) . .
C22 C21 C39 C38 -141.1(3) . .
C20 C21 C39 C40 146.3(3) . .
C22 C21 C39 C40 0.4(4) . .
C38 C39 C40 C54 -0.2(4) . .
C21 C39 C40 C54 -140.9(3) . .
C38 C39 C40 C41 141.2(3) . .
C21 C39 C40 C41 0.4(4) . .
C54 C40 C41 C42 -1.6(5) . .
C39 C40 C41 C42 -143.3(3) . .
C54 C40 C41 C22 140.7(3) . .
C39 C40 C41 C22 -1.0(4) . .
C23 C22 C41 C42 2.0(5) . .
C21 C22 C41 C42 143.3(3) . .
C23 C22 C41 C40 -140.0(3) . .
C21 C22 C41 C40 1.3(3) . .
C40 C41 C42 C56 1.0(5) . .
C22 C41 C42 C56 -136.0(3) . .
C40 C41 C42 C43 138.7(3) . .
C22 C41 C42 C43 1.7(4) . .
C25 C24 C43 C44 -2.3(4) . .
C23 C24 C43 C44 138.8(3) . .
C25 C24 C43 C42 -139.3(3) . .
C23 C24 C43 C42 1.8(5) . .
C41 C42 C43 C24 -3.5(4) . .
C56 C42 C43 C24 139.0(3) . .
C41 C42 C43 C44 -144.7(3) . .
C56 C42 C43 C44 -2.1(3) . .
C24 C43 C44 C45 3.2(4) . .
C42 C43 C44 C45 144.2(3) . .
C24 C43 C44 C57 -139.2(3) . .
C42 C43 C44 C57 1.9(3) . .
C43 C44 C45 C46 -138.2(3) . .
C57 C44 C45 C46 -0.7(5) . .
C43 C44 C45 C26 -0.2(4) . .
C57 C44 C45 C26 137.4(3) . .
C25 C26 C45 C44 -3.8(4) . .
C27 C26 C45 C44 -145.3(3) . .
C25 C26 C45 C46 139.0(3) . .
C27 C26 C45 C46 -2.5(3) . .
C30 C29 C46 C47 1.8(5) . .
C27 C29 C46 C47 142.6(3) . .
C30 C29 C46 C45 -140.4(3) . .
C27 C29 C46 C45 0.4(3) . .
C44 C45 C46 C47 1.5(5) . .
C26 C45 C46 C47 -141.2(3) . .
C44 C45 C46 C29 144.0(3) . .
C26 C45 C46 C29 1.3(3) . .
C29 C46 C47 C58 -138.9(3) . .
C45 C46 C47 C58 -0.5(5) . .
C29 C46 C47 C48 -2.3(5) . .
C45 C46 C47 C48 136.0(3) . .
C30 C31 C48 C47 1.6(5) . .
C32 C31 C48 C47 -135.0(3) . .
C30 C31 C48 C49 139.3(3) . .
C32 C31 C48 C49 2.8(5) . .
C46 C47 C48 C31 0.7(5) . .
C58 C47 C48 C31 141.8(3) . .
C46 C47 C48 C49 -141.8(3) . .
C58 C47 C48 C49 -0.7(4) . .
C31 C48 C49 C50 -0.3(5) . .
C47 C48 C49 C50 142.4(3) . .
C31 C48 C49 C59 -142.9(3) . .
C47 C48 C49 C59 -0.2(4) . .
C59 C49 C50 C51 -1.2(5) . .
C48 C49 C50 C51 -139.6(3) . .
C59 C49 C50 C33 135.7(3) . .
C48 C49 C50 C33 -2.8(5) . .
C32 C33 C50 C49 3.4(5) . .
C34 C33 C50 C49 -139.7(3) . .
C32 C33 C50 C51 145.2(3) . .
C34 C33 C50 C51 2.1(3) . .
C49 C50 C51 C52 -0.6(5) . .
C33 C50 C51 C52 -142.4(3) . .
C49 C50 C51 C35 141.5(3) . .
C33 C50 C51 C35 -0.3(3) . .
C36 C35 C51 C52 -4.1(4) . .
C34 C35 C51 C52 140.5(3) . .
C36 C35 C51 C50 -146.3(3) . .
C34 C35 C51 C50 -1.6(3) . .
C50 C51 C52 C60 2.1(4) . .
C35 C51 C52 C60 -135.7(3) . .
C50 C51 C52 C53 139.6(3) . .
C35 C51 C52 C53 1.9(4) . .
C38 C37 C53 C54 -0.5(4) . .
C36 C37 C53 C54 136.0(3) . .
C38 C37 C53 C52 -138.3(3) . .
C36 C37 C53 C52 -1.7(4) . .
C51 C52 C53 C37 1.0(4) . .
C60 C52 C53 C37 143.1(3) . .
C51 C52 C53 C54 -141.1(3) . .
C60 C52 C53 C54 1.0(3) . .
C39 C40 C54 C55 138.2(3) . .
C41 C40 C54 C55 1.1(5) . .
C39 C40 C54 C53 0.8(4) . .
C41 C40 C54 C53 -136.3(3) . .
C37 C53 C54 C40 -0.5(5) . .
C52 C53 C54 C40 141.5(3) . .
C37 C53 C54 C55 -142.5(3) . .
C52 C53 C54 C55 -0.5(3) . .
C40 C54 C55 C56 0.1(5) . .
C53 C54 C55 C56 142.0(3) . .
C40 C54 C55 C60 -142.0(3) . .
C53 C54 C55 C60 -0.2(4) . .
C54 C55 C56 C42 -0.8(5) . .
C60 C55 C56 C42 137.4(3) . .
C54 C55 C56 C57 -139.5(3) . .
C60 C55 C56 C57 -1.3(5) . .
C41 C42 C56 C55 0.3(5) . .
C43 C42 C56 C55 -141.7(3) . .
C41 C42 C56 C57 143.5(3) . .
C43 C42 C56 C57 1.5(3) . .
C55 C56 C57 C58 0.7(5) . .
C42 C56 C57 C58 -142.1(3) . .
C55 C56 C57 C44 142.4(3) . .
C42 C56 C57 C44 -0.4(3) . .
C45 C44 C57 C58 -1.1(5) . .
C43 C44 C57 C58 141.0(3) . .
C45 C44 C57 C56 -143.0(3) . .
C43 C44 C57 C56 -0.9(3) . .
C56 C57 C58 C47 139.4(3) . .
C44 C57 C58 C47 2.1(5) . .
C56 C57 C58 C59 0.0(5) . .
C44 C57 C58 C59 -137.3(3) . .
C46 C47 C58 C57 -1.3(5) . .
C48 C47 C58 C57 -141.9(3) . .
C46 C47 C58 C59 142.1(3) . .
C48 C47 C58 C59 1.4(4) . .
C50 C49 C59 C60 1.4(5) . .
C48 C49 C59 C60 143.8(3) . .
C50 C49 C59 C58 -141.3(3) . .
C48 C49 C59 C58 1.1(4) . .
C57 C58 C59 C60 -0.1(5) . .
C47 C58 C59 C60 -143.9(3) . .
C57 C58 C59 C49 142.2(3) . .
C47 C58 C59 C49 -1.5(4) . .
C49 C59 C60 C52 0.1(5) . .
C58 C59 C60 C52 138.0(3) . .
C49 C59 C60 C55 -138.3(3) . .
C58 C59 C60 C55 -0.4(5) . .
C51 C52 C60 C59 -1.8(5) . .
C53 C52 C60 C59 -144.0(3) . .
C51 C52 C60 C55 141.1(3) . .
C53 C52 C60 C55 -1.1(3) . .
C56 C55 C60 C59 1.1(5) . .
C54 C55 C60 C59 143.7(3) . .
C56 C55 C60 C52 -141.9(3) . .
C54 C55 C60 C52 0.8(3) . .
C3 C2 C61 C62 -12.9(4) . .
C16 C2 C61 C62 -179.3(2) . .
C3 C2 C61 C1 108.5(3) . .
C16 C2 C61 C1 -57.9(3) . .
C3 C2 C61 C64 -132.6(3) . .
C16 C2 C61 C64 61.0(4) . .
C10 C1 C61 C2 -101.8(3) . .
C14 C1 C61 C2 60.8(3) . .
C10 C1 C61 C62 18.3(4) . .
C14 C1 C61 C62 -179.1(2) . .
C10 C1 C61 C64 144.1(3) . .
C14 C1 C61 C64 -53.3(4) . .
C63 N1 C62 C70 -178.7(3) . .
C63 N1 C62 C61 2.5(5) . .
C2 C61 C62 N1 8.4(4) . .
C1 C61 C62 N1 -105.3(4) . .
C64 C61 C62 N1 126.8(3) . .
C2 C61 C62 C70 -170.4(3) . .
C1 C61 C62 C70 76.0(3) . .
C64 C61 C62 C70 -52.0(4) . .
C62 N1 C63 C3 -8.9(5) . .
C62 N1 C63 C76 -132.1(3) . .
C62 N1 C63 C4 111.5(3) . .
C2 C3 C63 N1 3.8(4) . .
C19 C3 C63 N1 169.8(3) . .
C2 C3 C63 C76 126.1(3) . .
C19 C3 C63 C76 -67.9(4) . .
C2 C3 C63 C4 -117.5(3) . .
C19 C3 C63 C4 48.6(4) . .
O1 C4 C63 N1 46.4(4) . .
C5 C4 C63 N1 -137.9(3) . .
O1 C4 C63 C3 172.5(3) . .
C5 C4 C63 C3 -11.7(4) . .
O1 C4 C63 C76 -70.0(4) . .
C5 C4 C63 C76 105.8(3) . .
C2 C61 C64 C69 -122.6(3) . .
C62 C61 C64 C69 115.9(3) . .
C1 C61 C64 C69 -12.2(4) . .
C2 C61 C64 C65 52.4(4) . .
C62 C61 C64 C65 -69.1(4) . .
C1 C61 C64 C65 162.8(3) . .
C69 C64 C65 C66 -0.1(5) . .
C61 C64 C65 C66 -175.5(3) . .
C64 C65 C66 C67 0.5(5) . .
C65 C66 C67 C68 -0.6(5) . .
C66 C67 C68 C69 0.2(5) . .
C65 C64 C69 C68 -0.2(5) . .
C61 C64 C69 C68 174.8(3) . .
C67 C68 C69 C64 0.2(5) . .
N1 C62 C70 C75 155.5(3) . .
C61 C62 C70 C75 -25.6(4) . .
N1 C62 C70 C71 -22.9(4) . .
C61 C62 C70 C71 155.9(3) . .
C75 C70 C71 C72 0.8(5) . .
C62 C70 C71 C72 179.3(3) . .
C70 C71 C72 C73 -1.3(6) . .
C71 C72 C73 C74 1.0(6) . .
C72 C73 C74 C75 -0.3(5) . .
C73 C74 C75 C70 -0.2(5) . .
C71 C70 C75 C74 -0.1(5) . .
C62 C70 C75 C74 -178.5(3) . .
C80 N2 C76 C77 0.1(5) . .
C80 N2 C76 C63 -178.9(3) . .
N1 C63 C76 N2 -156.8(3) . .
C3 C63 C76 N2 75.8(3) . .
C4 C63 C76 N2 -40.0(4) . .
N1 C63 C76 C77 24.1(4) . .
C3 C63 C76 C77 -103.3(3) . .
C4 C63 C76 C77 140.9(3) . .
N2 C76 C77 C78 -0.6(5) . .
C63 C76 C77 C78 178.5(3) . .
C76 C77 C78 C79 0.6(5) . .
C77 C78 C79 C80 -0.2(5) . .
C76 N2 C80 C79 0.3(5) . .
C78 C79 C80 N2 -0.3(5) . .
C86 C81 C82 C83 -0.3(6) . .
C81 C82 C83 C84 0.6(6) . .
C82 C83 C84 C85 0.2(6) . .
C83 C84 C85 C86 -1.2(6) . .
C82 C81 C86 C85 -0.7(6) . .
C84 C85 C86 C81 1.5(6) . .
C95 C93 C94 C95 -0.6(7) 2_757 .
C93 C94 C95 C93 0.6(7) . 2_757
C92A C91A C90A C89A 0.0 . .
C91A C90A C89A C88A 0.0 . .
C90A C89A C88A C87A 0.0 . .
C89A C88A C87A C92A 0.0 . .
C88A C87A C92A C91A 0.0 . .
C90A C91A C92A C87A 0.0 . .
C92B C91B C90B C89B 0.0 . .
C91B C90B C89B C88B 0.0 . .
C90B C89B C88B C87B 0.0 . .
C89B C88B C87B C92B 0.0 . .
C88B C87B C92B C91B 0.0 . .
C90B C91B C92B C87B 0.0 . .
