#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:59:14 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178763 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/17/4101707.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_4101707
loop_
_publ_author_name
'Stoll, Ragnar S'
'Peters, Maike V'
'Kuhn, Andreas'
'Heiles, Sven'
'Goddard, Richard'
'Bühl, Michael'
'Thiele, Christina M'
'Hecht, Stefan'
_publ_section_title
;
 Photoswitchable catalysts: correlating structure and conformational
 dynamics with reactivity by a combined experimental and computational
 approach.
;
_journal_issue                   1
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              357
_journal_page_last               367
_journal_paper_doi               10.1021/ja807694s
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C30 H41 N3 O2'
_chemical_formula_weight         475.66
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 118.497(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            24
_cell_length_a                   51.292(4)
_cell_length_b                   13.2238(11)
_cell_length_c                   29.0236(19)
_cell_measurement_temperature    180(2)
_cell_volume                     17301(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0647
_diffrn_reflns_av_sigmaI/netI    0.0980
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            35186
_diffrn_reflns_theta_full        22.47
_diffrn_reflns_theta_max         22.47
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  0.9891
_exptl_absorpt_correction_T_min  0.9731
_exptl_crystal_density_diffrn    1.096
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6192
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.376
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       0.00036(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.810
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     974
_refine_ls_number_reflns         11173
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.810
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0401P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.0949
_reflns_number_gt                6292
_reflns_number_total             11173
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja807694s_si_003.cif
_cod_data_source_block           d:\x-data\peters1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1673 2011-04-08 12:14:43Z adriana 
;
_cod_original_cell_volume        17301(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4101707
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.01403(6) 0.3023(2) 0.51670(11) 0.0351(7) Uani 1 1 d . . .
C2 C 0.00353(5) 0.21081(18) 0.48458(10) 0.0277(6) Uani 1 1 d . . .
C3 C -0.02541(6) 0.18162(19) 0.45086(11) 0.0334(7) Uani 1 1 d . . .
H3 H -0.0417 0.2227 0.4459 0.040 Uiso 1 1 calc R . .
C4 C -0.02961(6) 0.09106(19) 0.42486(11) 0.0337(7) Uani 1 1 d . . .
H4 H -0.0492 0.0696 0.4010 0.040 Uiso 1 1 calc R . .
C5 C -0.00575(5) 0.03086(19) 0.43297(10) 0.0305(7) Uani 1 1 d . . .
H5 H -0.0092 -0.0318 0.4150 0.037 Uiso 1 1 calc R . .
C6 C 0.02328(5) 0.06070(18) 0.46718(10) 0.0277(6) Uani 1 1 d . . .
C7 C 0.02758(5) 0.15314(18) 0.49264(10) 0.0270(6) Uani 1 1 d . . .
C8 C 0.05597(5) 0.20571(18) 0.53112(10) 0.0278(6) Uani 1 1 d . . .
C9 C 0.07432(5) 0.15019(19) 0.58225(10) 0.0323(7) Uani 1 1 d . . .
H9A H 0.0801 0.0833 0.5747 0.039 Uiso 1 1 calc R . .
H9B H 0.0621 0.1387 0.5998 0.039 Uiso 1 1 calc R . .
C10 C 0.10220(5) 0.2090(2) 0.61909(11) 0.0337(7) Uani 1 1 d . . .
H10A H 0.0965 0.2741 0.6286 0.040 Uiso 1 1 calc R . .
H10B H 0.1138 0.1697 0.6517 0.040 Uiso 1 1 calc R . .
C11 C 0.10350(6) 0.29210(19) 0.54787(11) 0.0352(7) Uani 1 1 d . . .
H11A H 0.1160 0.3100 0.5316 0.042 Uiso 1 1 calc R . .
H11B H 0.0978 0.3555 0.5588 0.042 Uiso 1 1 calc R . .
C12 C 0.07588(5) 0.23747(19) 0.50811(10) 0.0304(7) Uani 1 1 d . . .
H12A H 0.0818 0.1767 0.4954 0.036 Uiso 1 1 calc R . .
H12B H 0.0646 0.2824 0.4777 0.036 Uiso 1 1 calc R . .
C13 C 0.15081(6) 0.2673(2) 0.62989(12) 0.0391(7) Uani 1 1 d . . .
C14 C 0.15095(7) 0.3699(2) 0.65415(14) 0.0652(11) Uani 1 1 d . . .
H14A H 0.1403 0.3645 0.6746 0.078 Uiso 1 1 calc R . .
H14B H 0.1411 0.4201 0.6263 0.078 Uiso 1 1 calc R . .
H14C H 0.1715 0.3908 0.6772 0.078 Uiso 1 1 calc R . .
C15 C 0.16662(6) 0.1899(2) 0.67369(12) 0.0577(10) Uani 1 1 d . . .
H15A H 0.1650 0.1227 0.6584 0.069 Uiso 1 1 calc R . .
H15B H 0.1574 0.1891 0.6965 0.069 Uiso 1 1 calc R . .
H15C H 0.1876 0.2084 0.6943 0.069 Uiso 1 1 calc R . .
C16 C 0.16816(6) 0.2738(3) 0.59962(13) 0.0591(10) Uani 1 1 d . . .
H16A H 0.1606 0.3302 0.5748 0.071 Uiso 1 1 calc R . .
H16B H 0.1658 0.2105 0.5804 0.071 Uiso 1 1 calc R . .
H16C H 0.1892 0.2848 0.6242 0.071 Uiso 1 1 calc R . .
C17 C 0.06900(5) -0.14580(18) 0.47268(11) 0.0302(7) Uani 1 1 d . . .
C18 C 0.09780(5) -0.1075(2) 0.49807(11) 0.0321(7) Uani 1 1 d . . .
H18 H 0.1012 -0.0388 0.5090 0.039 Uiso 1 1 calc R . .
C19 C 0.12133(5) -0.1700(2) 0.50716(11) 0.0345(7) Uani 1 1 d . . .
C20 C 0.11538(6) -0.2705(2) 0.49127(11) 0.0370(7) Uani 1 1 d . . .
H20 H 0.1316 -0.3137 0.4979 0.044 Uiso 1 1 calc R . .
C21 C 0.08673(6) -0.31117(19) 0.46597(11) 0.0351(7) Uani 1 1 d . . .
C22 C 0.06359(6) -0.24542(19) 0.45711(11) 0.0341(7) Uani 1 1 d . . .
H22 H 0.0438 -0.2697 0.4401 0.041 Uiso 1 1 calc R . .
C23 C 0.15285(6) -0.1258(2) 0.53415(13) 0.0439(8) Uani 1 1 d . . .
C24 C 0.15848(8) -0.0732(3) 0.58552(15) 0.0884(14) Uani 1 1 d . . .
H24A H 0.1550 -0.1213 0.6077 0.106 Uiso 1 1 calc R . .
H24B H 0.1450 -0.0156 0.5774 0.106 Uiso 1 1 calc R . .
H24C H 0.1790 -0.0492 0.6041 0.106 Uiso 1 1 calc R . .
C25 C 0.17597(7) -0.2060(3) 0.5478(2) 0.133(2) Uani 1 1 d . . .
H25A H 0.1753 -0.2322 0.5157 0.159 Uiso 1 1 calc R . .
H25B H 0.1722 -0.2611 0.5664 0.159 Uiso 1 1 calc R . .
H25C H 0.1956 -0.1771 0.5704 0.159 Uiso 1 1 calc R . .
C26 C 0.15553(7) -0.0458(3) 0.49953(14) 0.0659(11) Uani 1 1 d . . .
H26A H 0.1413 0.0085 0.4936 0.079 Uiso 1 1 calc R . .
H26B H 0.1514 -0.0759 0.4658 0.079 Uiso 1 1 calc R . .
H26C H 0.1757 -0.0181 0.5167 0.079 Uiso 1 1 calc R . .
C27 C 0.08010(6) -0.4215(2) 0.44906(13) 0.0451(8) Uani 1 1 d . . .
C28 C 0.10794(7) -0.4840(2) 0.46298(16) 0.0657(11) Uani 1 1 d . . .
H28A H 0.1210 -0.4819 0.5010 0.079 Uiso 1 1 calc R . .
H28B H 0.1184 -0.4559 0.4450 0.079 Uiso 1 1 calc R . .
H28C H 0.1023 -0.5541 0.4519 0.079 Uiso 1 1 calc R . .
C29 C 0.06030(9) -0.4265(3) 0.38980(15) 0.0821(13) Uani 1 1 d . . .
H29A H 0.0704 -0.3945 0.3723 0.098 Uiso 1 1 calc R . .
H29B H 0.0416 -0.3910 0.3802 0.098 Uiso 1 1 calc R . .
H29C H 0.0561 -0.4974 0.3788 0.098 Uiso 1 1 calc R . .
C30 C 0.06388(7) -0.4697(2) 0.47647(16) 0.0680(11) Uani 1 1 d . . .
H30A H 0.0454 -0.4330 0.4667 0.082 Uiso 1 1 calc R . .
H30B H 0.0765 -0.4663 0.5145 0.082 Uiso 1 1 calc R . .
H30C H 0.0594 -0.5405 0.4657 0.082 Uiso 1 1 calc R . .
C31 C 0.00576(6) 0.3225(2) 0.14109(11) 0.0344(7) Uani 1 1 d . . .
C32 C 0.03015(5) 0.38023(18) 0.14023(11) 0.0288(7) Uani 1 1 d . . .
C33 C 0.02967(6) 0.44395(19) 0.10232(11) 0.0344(7) Uani 1 1 d . . .
H33 H 0.0118 0.4575 0.0711 0.041 Uiso 1 1 calc R . .
C34 C 0.05626(6) 0.4878(2) 0.11123(11) 0.0389(7) Uani 1 1 d . . .
H34 H 0.0566 0.5316 0.0856 0.047 Uiso 1 1 calc R . .
C35 C 0.08230(6) 0.4685(2) 0.15707(11) 0.0375(7) Uani 1 1 d . . .
H35 H 0.1003 0.4991 0.1624 0.045 Uiso 1 1 calc R . .
C36 C 0.08243(5) 0.40495(19) 0.19516(11) 0.0311(7) Uani 1 1 d . . .
C37 C 0.05589(5) 0.35938(18) 0.18644(10) 0.0279(6) Uani 1 1 d . . .
C38 C 0.04940(5) 0.28566(18) 0.21888(10) 0.0284(7) Uani 1 1 d . . .
C39 C 0.05471(6) 0.32323(19) 0.27190(10) 0.0304(7) Uani 1 1 d . . .
H39A H 0.0418 0.3825 0.2669 0.037 Uiso 1 1 calc R . .
H39B H 0.0756 0.3456 0.2924 0.037 Uiso 1 1 calc R . .
C40 C 0.04848(6) 0.24271(19) 0.30269(11) 0.0307(7) Uani 1 1 d . . .
H40A H 0.0531 0.2697 0.3376 0.037 Uiso 1 1 calc R . .
H40B H 0.0272 0.2245 0.2840 0.037 Uiso 1 1 calc R . .
C41 C 0.05747(6) 0.10987(19) 0.25704(10) 0.0316(7) Uani 1 1 d . . .
H41A H 0.0359 0.0956 0.2393 0.038 Uiso 1 1 calc R . .
H41B H 0.0681 0.0454 0.2605 0.038 Uiso 1 1 calc R . .
C42 C 0.06448(6) 0.18363(18) 0.22443(11) 0.0306(7) Uani 1 1 d . . .
H42A H 0.0579 0.1545 0.1892 0.037 Uiso 1 1 calc R . .
H42B H 0.0862 0.1937 0.2411 0.037 Uiso 1 1 calc R . .
C43 C 0.06639(5) 0.0774(2) 0.34756(11) 0.0318(7) Uani 1 1 d . . .
C44 C 0.03513(6) 0.0391(2) 0.33325(13) 0.0503(9) Uani 1 1 d . . .
H44A H 0.0260 0.0093 0.2981 0.060 Uiso 1 1 calc R . .
H44B H 0.0230 0.0958 0.3338 0.060 Uiso 1 1 calc R . .
H44C H 0.0365 -0.0121 0.3587 0.060 Uiso 1 1 calc R . .
C45 C 0.07964(7) 0.1280(2) 0.40121(11) 0.0456(8) Uani 1 1 d . . .
H45A H 0.0664 0.1820 0.4006 0.055 Uiso 1 1 calc R . .
H45B H 0.0990 0.1567 0.4098 0.055 Uiso 1 1 calc R . .
H45C H 0.0820 0.0777 0.4277 0.055 Uiso 1 1 calc R . .
C46 C 0.08607(6) -0.0122(2) 0.35133(12) 0.0454(8) Uani 1 1 d . . .
H46A H 0.1053 0.0127 0.3564 0.054 Uiso 1 1 calc R . .
H46B H 0.0765 -0.0518 0.3189 0.054 Uiso 1 1 calc R . .
H46C H 0.0891 -0.0549 0.3811 0.054 Uiso 1 1 calc R . .
C47 C 0.15634(5) 0.39805(19) 0.30028(11) 0.0317(7) Uani 1 1 d . . .
C48 C 0.15442(6) 0.34496(19) 0.33929(11) 0.0338(7) Uani 1 1 d . . .
H48 H 0.1358 0.3186 0.3333 0.041 Uiso 1 1 calc R . .
C49 C 0.17949(6) 0.3295(2) 0.38756(11) 0.0358(7) Uani 1 1 d . . .
C50 C 0.20626(6) 0.3704(2) 0.39402(12) 0.0410(8) Uani 1 1 d . . .
H50 H 0.2236 0.3603 0.4267 0.049 Uiso 1 1 calc R . .
C51 C 0.20889(5) 0.4246(2) 0.35562(12) 0.0375(8) Uani 1 1 d . . .
C52 C 0.18346(6) 0.43776(19) 0.30764(12) 0.0369(7) Uani 1 1 d . . .
H52 H 0.1844 0.4734 0.2801 0.044 Uiso 1 1 calc R . .
C53 C 0.17672(6) 0.2699(2) 0.43006(12) 0.0474(8) Uani 1 1 d . . .
C54 C 0.16288(8) 0.1653(3) 0.40827(15) 0.0755(11) Uani 1 1 d . . .
H54A H 0.1763 0.1262 0.3999 0.091 Uiso 1 1 calc R . .
H54B H 0.1438 0.1743 0.3765 0.091 Uiso 1 1 calc R . .
H54C H 0.1597 0.1290 0.4346 0.091 Uiso 1 1 calc R . .
C55 C 0.15597(9) 0.3250(3) 0.44511(16) 0.0959(14) Uani 1 1 d . . .
H55A H 0.1365 0.3324 0.4141 0.115 Uiso 1 1 calc R . .
H55B H 0.1641 0.3920 0.4589 0.115 Uiso 1 1 calc R . .
H55C H 0.1539 0.2862 0.4720 0.115 Uiso 1 1 calc R . .
C56 C 0.20629(7) 0.2505(3) 0.47832(15) 0.0902(14) Uani 1 1 d . . .
H56A H 0.2152 0.3150 0.4950 0.108 Uiso 1 1 calc R . .
H56B H 0.2196 0.2155 0.4681 0.108 Uiso 1 1 calc R . .
H56C H 0.2032 0.2083 0.5031 0.108 Uiso 1 1 calc R . .
C57 C 0.23887(6) 0.4691(2) 0.36680(13) 0.0469(9) Uani 1 1 d . . .
C58 C 0.25114(7) 0.5325(2) 0.41716(15) 0.0689(11) Uani 1 1 d . . .
H58A H 0.2546 0.4887 0.4468 0.083 Uiso 1 1 calc R . .
H58B H 0.2368 0.5851 0.4132 0.083 Uiso 1 1 calc R . .
H58C H 0.2699 0.5640 0.4236 0.083 Uiso 1 1 calc R . .
C59 C 0.26048(6) 0.3825(2) 0.37386(16) 0.0655(11) Uani 1 1 d . . .
H59A H 0.2531 0.3443 0.3411 0.079 Uiso 1 1 calc R . .
H59B H 0.2621 0.3375 0.4019 0.079 Uiso 1 1 calc R . .
H59C H 0.2800 0.4106 0.3831 0.079 Uiso 1 1 calc R . .
C60 C 0.23665(6) 0.5369(2) 0.32259(15) 0.0640(11) Uani 1 1 d . . .
H60A H 0.2217 0.5895 0.3154 0.077 Uiso 1 1 calc R . .
H60B H 0.2308 0.4962 0.2909 0.077 Uiso 1 1 calc R . .
H60C H 0.2559 0.5685 0.3330 0.077 Uiso 1 1 calc R . .
C61 C 0.19956(7) 0.2897(2) 0.21974(13) 0.0507(9) Uani 1 1 d . . .
C62 C 0.16773(6) 0.2642(2) 0.19163(12) 0.0383(7) Uani 1 1 d . . .
C63 C 0.14514(7) 0.3131(2) 0.14973(13) 0.0480(8) Uani 1 1 d . . .
H63 H 0.1487 0.3728 0.1355 0.058 Uiso 1 1 calc R . .
C64 C 0.11710(7) 0.2721(2) 0.12925(13) 0.0490(8) Uani 1 1 d . . .
H64 H 0.1011 0.3036 0.1000 0.059 Uiso 1 1 calc R . .
C65 C 0.11201(6) 0.1858(2) 0.15072(12) 0.0442(8) Uani 1 1 d . . .
H65 H 0.0925 0.1592 0.1362 0.053 Uiso 1 1 calc R . .
C66 C 0.13505(6) 0.1369(2) 0.19331(12) 0.0360(7) Uani 1 1 d . . .
C67 C 0.16350(6) 0.17692(19) 0.21325(11) 0.0334(7) Uani 1 1 d . . .
C68 C 0.19283(6) 0.14067(19) 0.25712(11) 0.0345(7) Uani 1 1 d . . .
C69 C 0.19470(6) 0.1437(2) 0.31070(11) 0.0400(8) Uani 1 1 d . . .
H69A H 0.1786 0.1018 0.3102 0.048 Uiso 1 1 calc R . .
H69B H 0.1917 0.2141 0.3188 0.048 Uiso 1 1 calc R . .
C70 C 0.22432(6) 0.1054(2) 0.35351(12) 0.0457(8) Uani 1 1 d . . .
H70A H 0.2405 0.1498 0.3559 0.055 Uiso 1 1 calc R . .
H70B H 0.2244 0.1070 0.3877 0.055 Uiso 1 1 calc R . .
C71 C 0.23205(6) 0.0049(2) 0.29388(13) 0.0493(9) Uani 1 1 d . . .
H71A H 0.2374 -0.0631 0.2868 0.059 Uiso 1 1 calc R . .
H71B H 0.2480 0.0526 0.2984 0.059 Uiso 1 1 calc R . .
C72 C 0.20274(6) 0.0385(2) 0.24772(12) 0.0420(8) Uani 1 1 d . . .
H72A H 0.2050 0.0418 0.2157 0.050 Uiso 1 1 calc R . .
H72B H 0.1873 -0.0124 0.2417 0.050 Uiso 1 1 calc R . .
C73 C 0.25412(6) -0.0530(2) 0.38600(15) 0.0591(10) Uani 1 1 d . . .
C74 C 0.24947(8) -0.0484(3) 0.43423(15) 0.0804(12) Uani 1 1 d . . .
H74A H 0.2289 -0.0659 0.4241 0.096 Uiso 1 1 calc R . .
H74B H 0.2537 0.0202 0.4488 0.096 Uiso 1 1 calc R . .
H74C H 0.2628 -0.0964 0.4606 0.096 Uiso 1 1 calc R . .
C75 C 0.25281(7) -0.1636(2) 0.37037(17) 0.0790(13) Uani 1 1 d . . .
H75A H 0.2585 -0.1695 0.3427 0.095 Uiso 1 1 calc R . .
H75B H 0.2326 -0.1892 0.3575 0.095 Uiso 1 1 calc R . .
H75C H 0.2665 -0.2032 0.4009 0.095 Uiso 1 1 calc R . .
C76 C 0.28479(7) -0.0091(3) 0.40002(15) 0.0756(12) Uani 1 1 d . . .
H76A H 0.2854 0.0625 0.4092 0.091 Uiso 1 1 calc R . .
H76B H 0.2884 -0.0158 0.3699 0.091 Uiso 1 1 calc R . .
H76C H 0.3001 -0.0462 0.4299 0.091 Uiso 1 1 calc R . .
C77 C 0.10345(6) -0.07353(19) 0.22597(11) 0.0315(7) Uani 1 1 d . . .
C78 C 0.07512(6) -0.11445(19) 0.20572(11) 0.0326(7) Uani 1 1 d . . .
H78 H 0.0590 -0.0820 0.1771 0.039 Uiso 1 1 calc R . .
C79 C 0.07013(6) -0.2020(2) 0.22671(11) 0.0333(7) Uani 1 1 d . . .
C80 C 0.09439(6) -0.2448(2) 0.26943(12) 0.0401(8) Uani 1 1 d . . .
H80 H 0.0914 -0.3046 0.2844 0.048 Uiso 1 1 calc R . .
C81 C 0.12301(6) -0.2041(2) 0.29145(12) 0.0391(7) Uani 1 1 d . . .
C82 C 0.12716(6) -0.1184(2) 0.26878(12) 0.0370(7) Uani 1 1 d . . .
H82 H 0.1464 -0.0897 0.2825 0.044 Uiso 1 1 calc R . .
C83 C 0.03904(6) -0.2489(2) 0.20358(12) 0.0389(8) Uani 1 1 d . . .
C84 C 0.01729(7) -0.1703(3) 0.20331(18) 0.0843(13) Uani 1 1 d . . .
H84A H 0.0177 -0.1106 0.1836 0.101 Uiso 1 1 calc R . .
H84B H 0.0229 -0.1506 0.2394 0.101 Uiso 1 1 calc R . .
H84C H -0.0028 -0.1989 0.1867 0.101 Uiso 1 1 calc R . .
C85 C 0.03785(8) -0.3435(3) 0.23095(18) 0.1069(17) Uani 1 1 d . . .
H85A H 0.0434 -0.3279 0.2675 0.128 Uiso 1 1 calc R . .
H85B H 0.0517 -0.3934 0.2300 0.128 Uiso 1 1 calc R . .
H85C H 0.0177 -0.3711 0.2133 0.128 Uiso 1 1 calc R . .
C86 C 0.02850(8) -0.2755(3) 0.14611(15) 0.0748(11) Uani 1 1 d . . .
H86A H 0.0429 -0.3207 0.1437 0.090 Uiso 1 1 calc R . .
H86B H 0.0266 -0.2135 0.1263 0.090 Uiso 1 1 calc R . .
H86C H 0.0092 -0.3092 0.1316 0.090 Uiso 1 1 calc R . .
C87 C 0.14908(6) -0.2539(2) 0.33839(14) 0.0552(9) Uani 1 1 d . . .
C88 C 0.14006(10) -0.3358(5) 0.3620(3) 0.211(4) Uani 1 1 d . . .
H88A H 0.1263 -0.3811 0.3343 0.253 Uiso 1 1 calc R . .
H88B H 0.1302 -0.3070 0.3808 0.253 Uiso 1 1 calc R . .
H88C H 0.1576 -0.3739 0.3865 0.253 Uiso 1 1 calc R . .
C89 C 0.16958(10) -0.2991(4) 0.31887(19) 0.1236(19) Uani 1 1 d . . .
H89A H 0.1775 -0.2447 0.3061 0.148 Uiso 1 1 calc R . .
H89B H 0.1584 -0.3467 0.2903 0.148 Uiso 1 1 calc R . .
H89C H 0.1860 -0.3347 0.3477 0.148 Uiso 1 1 calc R . .
C90 C 0.16737(10) -0.1750(3) 0.37792(16) 0.1193(19) Uani 1 1 d . . .
H90A H 0.1551 -0.1401 0.3905 0.143 Uiso 1 1 calc R . .
H90B H 0.1747 -0.1259 0.3615 0.143 Uiso 1 1 calc R . .
H90C H 0.1842 -0.2074 0.4075 0.143 Uiso 1 1 calc R . .
N1 N 0.12041(4) 0.22815(15) 0.59384(8) 0.0312(6) Uani 1 1 d . . .
N2 N 0.04900(4) 0.00167(15) 0.47860(8) 0.0294(5) Uani 1 1 d . . .
N3 N 0.04316(4) -0.08681(15) 0.46086(9) 0.0324(6) Uani 1 1 d . . .
N4 N 0.06654(4) 0.15230(15) 0.30915(8) 0.0265(5) Uani 1 1 d . . .
N5 N 0.10791(5) 0.38128(16) 0.24410(9) 0.0360(6) Uani 1 1 d . . .
N6 N 0.13155(5) 0.42015(16) 0.24983(9) 0.0369(6) Uani 1 1 d . . .
N7 N 0.22932(5) 0.00227(17) 0.34176(10) 0.0434(6) Uani 1 1 d . . .
N8 N 0.13204(5) 0.04775(16) 0.21840(9) 0.0382(6) Uani 1 1 d . . .
N9 N 0.10591(5) 0.01494(16) 0.19968(9) 0.0339(6) Uani 1 1 d . . .
O1 O 0.04443(4) 0.29937(12) 0.54308(7) 0.0371(5) Uani 1 1 d . . .
O2 O 0.00049(4) 0.37148(14) 0.52230(8) 0.0478(6) Uani 1 1 d . . .
O3 O 0.01704(3) 0.26853(13) 0.18647(7) 0.0361(5) Uani 1 1 d . . .
O4 O -0.02016(4) 0.31891(15) 0.10915(8) 0.0484(6) Uani 1 1 d . . .
O5 O 0.21381(4) 0.21765(15) 0.25690(8) 0.0486(6) Uani 1 1 d . . .
O6 O 0.21260(5) 0.36026(17) 0.21368(10) 0.0712(7) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
_geom_angle_publ_flag
O2 C1 O1 121.4(2) . . ?
O2 C1 C2 130.7(2) . . ?
O1 C1 C2 107.9(2) . . ?
C7 C2 C3 122.5(2) . . ?
C7 C2 C1 108.9(2) . . ?
C3 C2 C1 128.6(2) . . ?
C4 C3 C2 117.6(2) . . ?
C4 C3 H3 121.2 . . ?
C2 C3 H3 121.2 . . ?
C3 C4 C5 120.9(2) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C4 C5 C6 121.0(2) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C7 C6 C5 118.1(2) . . ?
C7 C6 N2 117.5(2) . . ?
C5 C6 N2 124.3(2) . . ?
C2 C7 C6 119.8(2) . . ?
C2 C7 C8 109.9(2) . . ?
C6 C7 C8 130.3(2) . . ?
O1 C8 C9 107.8(2) . . ?
O1 C8 C7 101.83(18) . . ?
C9 C8 C7 115.4(2) . . ?
O1 C8 C12 107.36(19) . . ?
C9 C8 C12 109.3(2) . . ?
C7 C8 C12 114.4(2) . . ?
C8 C9 C10 112.1(2) . . ?
C8 C9 H9A 109.2 . . ?
C10 C9 H9A 109.2 . . ?
C8 C9 H9B 109.2 . . ?
C10 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
N1 C10 C9 110.3(2) . . ?
N1 C10 H10A 109.6 . . ?
C9 C10 H10A 109.6 . . ?
N1 C10 H10B 109.6 . . ?
C9 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
N1 C11 C12 110.5(2) . . ?
N1 C11 H11A 109.6 . . ?
C12 C11 H11A 109.6 . . ?
N1 C11 H11B 109.6 . . ?
C12 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
C11 C12 C8 112.1(2) . . ?
C11 C12 H12A 109.2 . . ?
C8 C12 H12A 109.2 . . ?
C11 C12 H12B 109.2 . . ?
C8 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
N1 C13 C16 108.5(2) . . ?
N1 C13 C14 113.8(2) . . ?
C16 C13 C14 109.9(3) . . ?
N1 C13 C15 108.2(2) . . ?
C16 C13 C15 107.1(2) . . ?
C14 C13 C15 109.1(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 C17 C18 121.2(2) . . ?
C22 C17 N3 115.1(2) . . ?
C18 C17 N3 123.7(2) . . ?
C19 C18 C17 119.5(2) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C18 C19 C20 118.4(2) . . ?
C18 C19 C23 118.7(2) . . ?
C20 C19 C23 122.9(2) . . ?
C19 C20 C21 123.4(2) . . ?
C19 C20 H20 118.3 . . ?
C21 C20 H20 118.3 . . ?
C22 C21 C20 116.5(2) . . ?
C22 C21 C27 119.9(2) . . ?
C20 C21 C27 123.6(2) . . ?
C17 C22 C21 121.1(2) . . ?
C17 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C25 C23 C26 111.1(3) . . ?
C25 C23 C19 112.0(2) . . ?
C26 C23 C19 109.6(2) . . ?
C25 C23 C24 107.7(3) . . ?
C26 C23 C24 107.0(3) . . ?
C19 C23 C24 109.3(3) . . ?
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 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C21 C27 C29 109.3(2) . . ?
C21 C27 C28 113.3(2) . . ?
C29 C27 C28 108.1(3) . . ?
C21 C27 C30 108.8(3) . . ?
C29 C27 C30 109.4(3) . . ?
C28 C27 C30 107.9(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O4 C31 O3 121.8(2) . . ?
O4 C31 C32 129.8(3) . . ?
O3 C31 C32 108.4(2) . . ?
C33 C32 C37 122.6(2) . . ?
C33 C32 C31 129.7(2) . . ?
C37 C32 C31 107.7(2) . . ?
C32 C33 C34 117.7(2) . . ?
C32 C33 H33 121.1 . . ?
C34 C33 H33 121.1 . . ?
C35 C34 C33 120.8(3) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C36 C35 C34 120.8(3) . . ?
C36 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C35 C36 C37 118.9(2) . . ?
C35 C36 N5 125.3(2) . . ?
C37 C36 N5 115.8(2) . . ?
C32 C37 C36 119.0(2) . . ?
C32 C37 C38 110.0(2) . . ?
C36 C37 C38 131.0(2) . . ?
O3 C38 C37 102.57(19) . . ?
O3 C38 C39 107.4(2) . . ?
C37 C38 C39 116.0(2) . . ?
O3 C38 C42 106.83(19) . . ?
C37 C38 C42 112.8(2) . . ?
C39 C38 C42 110.3(2) . . ?
C38 C39 C40 112.4(2) . . ?
C38 C39 H39A 109.1 . . ?
C40 C39 H39A 109.1 . . ?
C38 C39 H39B 109.1 . . ?
C40 C39 H39B 109.1 . . ?
H39A C39 H39B 107.8 . . ?
N4 C40 C39 110.4(2) . . ?
N4 C40 H40A 109.6 . . ?
C39 C40 H40A 109.6 . . ?
N4 C40 H40B 109.6 . . ?
C39 C40 H40B 109.6 . . ?
H40A C40 H40B 108.1 . . ?
N4 C41 C42 110.2(2) . . ?
N4 C41 H41A 109.6 . . ?
C42 C41 H41A 109.6 . . ?
N4 C41 H41B 109.6 . . ?
C42 C41 H41B 109.6 . . ?
H41A C41 H41B 108.1 . . ?
C41 C42 C38 112.0(2) . . ?
C41 C42 H42A 109.2 . . ?
C38 C42 H42A 109.2 . . ?
C41 C42 H42B 109.2 . . ?
C38 C42 H42B 109.2 . . ?
H42A C42 H42B 107.9 . . ?
N4 C43 C45 108.3(2) . . ?
N4 C43 C46 109.2(2) . . ?
C45 C43 C46 108.0(2) . . ?
N4 C43 C44 113.1(2) . . ?
C45 C43 C44 108.6(2) . . ?
C46 C43 C44 109.4(2) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 C52 121.4(3) . . ?
C48 C47 N6 124.5(2) . . ?
C52 C47 N6 114.1(3) . . ?
C47 C48 C49 120.6(2) . . ?
C47 C48 H48 119.7 . . ?
C49 C48 H48 119.7 . . ?
C48 C49 C50 116.9(3) . . ?
C48 C49 C53 119.4(2) . . ?
C50 C49 C53 123.6(3) . . ?
C51 C50 C49 123.9(3) . . ?
C51 C50 H50 118.1 . . ?
C49 C50 H50 118.1 . . ?
C50 C51 C52 117.7(3) . . ?
C50 C51 C57 120.2(3) . . ?
C52 C51 C57 122.1(3) . . ?
C51 C52 C47 119.5(3) . . ?
C51 C52 H52 120.2 . . ?
C47 C52 H52 120.2 . . ?
C55 C53 C56 110.2(3) . . ?
C55 C53 C49 109.5(3) . . ?
C56 C53 C49 113.3(3) . . ?
C55 C53 C54 107.4(3) . . ?
C56 C53 C54 106.7(3) . . ?
C49 C53 C54 109.4(3) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C60 C57 C51 112.6(3) . . ?
C60 C57 C58 108.2(3) . . ?
C51 C57 C58 109.0(3) . . ?
C60 C57 C59 108.0(3) . . ?
C51 C57 C59 109.2(2) . . ?
C58 C57 C59 109.7(3) . . ?
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 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O6 C61 O5 122.0(3) . . ?
O6 C61 C62 129.8(3) . . ?
O5 C61 C62 108.2(3) . . ?
C63 C62 C67 123.1(3) . . ?
C63 C62 C61 128.6(3) . . ?
C67 C62 C61 108.2(3) . . ?
C62 C63 C64 117.5(3) . . ?
C62 C63 H63 121.2 . . ?
C64 C63 H63 121.2 . . ?
C63 C64 C65 120.8(3) . . ?
C63 C64 H64 119.6 . . ?
C65 C64 H64 119.6 . . ?
C64 C65 C66 121.2(3) . . ?
C64 C65 H65 119.4 . . ?
C66 C65 H65 119.4 . . ?
C67 C66 C65 118.0(3) . . ?
C67 C66 N8 116.6(2) . . ?
C65 C66 N8 125.5(2) . . ?
C62 C67 C66 119.3(3) . . ?
C62 C67 C68 109.8(2) . . ?
C66 C67 C68 130.9(2) . . ?
O5 C68 C67 102.2(2) . . ?
O5 C68 C69 107.2(2) . . ?
C67 C68 C69 114.0(2) . . ?
O5 C68 C72 107.8(2) . . ?
C67 C68 C72 114.6(2) . . ?
C69 C68 C72 110.3(2) . . ?
C68 C69 C70 112.3(2) . . ?
C68 C69 H69A 109.1 . . ?
C70 C69 H69A 109.1 . . ?
C68 C69 H69B 109.1 . . ?
C70 C69 H69B 109.1 . . ?
H69A C69 H69B 107.9 . . ?
N7 C70 C69 109.8(2) . . ?
N7 C70 H70A 109.7 . . ?
C69 C70 H70A 109.7 . . ?
N7 C70 H70B 109.7 . . ?
C69 C70 H70B 109.7 . . ?
H70A C70 H70B 108.2 . . ?
N7 C71 C72 109.9(2) . . ?
N7 C71 H71A 109.7 . . ?
C72 C71 H71A 109.7 . . ?
N7 C71 H71B 109.7 . . ?
C72 C71 H71B 109.7 . . ?
H71A C71 H71B 108.2 . . ?
C68 C72 C71 112.1(2) . . ?
C68 C72 H72A 109.2 . . ?
C71 C72 H72A 109.2 . . ?
C68 C72 H72B 109.2 . . ?
C71 C72 H72B 109.2 . . ?
H72A C72 H72B 107.9 . . ?
N7 C73 C75 108.3(3) . . ?
N7 C73 C74 109.0(3) . . ?
C75 C73 C74 107.9(3) . . ?
N7 C73 C76 112.7(3) . . ?
C75 C73 C76 109.6(3) . . ?
C74 C73 C76 109.2(3) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C73 C76 H76A 109.5 . . ?
C73 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C73 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C82 C77 C78 120.2(3) . . ?
C82 C77 N9 124.2(2) . . ?
C78 C77 N9 115.6(2) . . ?
C79 C78 C77 120.9(3) . . ?
C79 C78 H78 119.6 . . ?
C77 C78 H78 119.6 . . ?
C78 C79 C80 117.2(2) . . ?
C78 C79 C83 121.1(2) . . ?
C80 C79 C83 121.8(2) . . ?
C79 C80 C81 123.3(3) . . ?
C79 C80 H80 118.4 . . ?
C81 C80 H80 118.4 . . ?
C82 C81 C80 117.8(3) . . ?
C82 C81 C87 120.7(3) . . ?
C80 C81 C87 121.5(3) . . ?
C81 C82 C77 120.6(3) . . ?
C81 C82 H82 119.7 . . ?
C77 C82 H82 119.7 . . ?
C85 C83 C84 111.0(3) . . ?
C85 C83 C86 107.7(3) . . ?
C84 C83 C86 105.9(3) . . ?
C85 C83 C79 113.7(3) . . ?
C84 C83 C79 109.4(2) . . ?
C86 C83 C79 108.8(2) . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C83 C85 H85A 109.5 . . ?
C83 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C83 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C83 C86 H86A 109.5 . . ?
C83 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C83 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C88 C87 C90 112.2(4) . . ?
C88 C87 C81 113.4(3) . . ?
C90 C87 C81 110.0(3) . . ?
C88 C87 C89 108.0(4) . . ?
C90 C87 C89 105.3(3) . . ?
C81 C87 C89 107.5(3) . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C87 C89 H89A 109.5 . . ?
C87 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C87 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C87 C90 H90A 109.5 . . ?
C87 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C87 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C10 N1 C11 108.4(2) . . ?
C10 N1 C13 114.3(2) . . ?
C11 N1 C13 113.8(2) . . ?
N3 N2 C6 113.6(2) . . ?
N2 N3 C17 113.4(2) . . ?
C41 N4 C40 108.04(19) . . ?
C41 N4 C43 113.85(19) . . ?
C40 N4 C43 114.0(2) . . ?
N6 N5 C36 114.2(2) . . ?
N5 N6 C47 112.4(2) . . ?
C70 N7 C71 107.9(2) . . ?
C70 N7 C73 115.4(2) . . ?
C71 N7 C73 113.5(2) . . ?
N9 N8 C66 114.5(2) . . ?
N8 N9 C77 113.4(2) . . ?
C1 O1 C8 111.55(19) . . ?
C31 O3 C38 111.35(19) . . ?
C61 O5 C68 111.6(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O2 1.205(3) . ?
C1 O1 1.371(3) . ?
C1 C2 1.465(4) . ?
C2 C7 1.372(3) . ?
C2 C3 1.387(3) . ?
C3 C4 1.377(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.396(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.390(3) . ?
C6 N2 1.429(3) . ?
C7 C8 1.516(3) . ?
C8 O1 1.484(3) . ?
C8 C9 1.515(3) . ?
C8 C12 1.522(4) . ?
C9 C10 1.528(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 N1 1.458(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 N1 1.464(3) . ?
C11 C12 1.517(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 N1 1.496(3) . ?
C13 C16 1.522(4) . ?
C13 C14 1.526(4) . ?
C13 C15 1.529(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C22 1.377(3) . ?
C17 C18 1.394(3) . ?
C17 N3 1.432(3) . ?
C18 C19 1.381(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.392(4) . ?
C19 C23 1.537(4) . ?
C20 C21 1.399(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.393(3) . ?
C21 C27 1.525(4) . ?
C22 H22 0.9500 . ?
C23 C25 1.496(4) . ?
C23 C26 1.510(4) . ?
C23 C24 1.543(5) . ?
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 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C29 1.525(4) . ?
C27 C28 1.528(4) . ?
C27 C30 1.537(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
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 O4 1.205(3) . ?
C31 O3 1.360(3) . ?
C31 C32 1.476(4) . ?
C32 C33 1.377(4) . ?
C32 C37 1.389(3) . ?
C33 C34 1.388(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.387(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.386(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.397(3) . ?
C36 N5 1.433(3) . ?
C37 C38 1.499(4) . ?
C38 O3 1.484(3) . ?
C38 C39 1.513(4) . ?
C38 C42 1.525(3) . ?
C39 C40 1.519(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 N4 1.469(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 N4 1.465(3) . ?
C41 C42 1.517(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 N4 1.494(3) . ?
C43 C45 1.524(4) . ?
C43 C46 1.526(4) . ?
C43 C44 1.537(4) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.375(4) . ?
C47 C52 1.405(4) . ?
C47 N6 1.439(3) . ?
C48 C49 1.393(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.403(4) . ?
C49 C53 1.526(4) . ?
C50 C51 1.385(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.392(4) . ?
C51 C57 1.530(4) . ?
C52 H52 0.9500 . ?
C53 C55 1.516(4) . ?
C53 C56 1.517(4) . ?
C53 C54 1.546(4) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C60 1.524(5) . ?
C57 C58 1.535(4) . ?
C57 C59 1.537(4) . ?
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 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 O6 1.208(3) . ?
C61 O5 1.362(4) . ?
C61 C62 1.474(4) . ?
C62 C63 1.376(4) . ?
C62 C67 1.380(4) . ?
C63 C64 1.378(4) . ?
C63 H63 0.9500 . ?
C64 C65 1.384(4) . ?
C64 H64 0.9500 . ?
C65 C66 1.395(4) . ?
C65 H65 0.9500 . ?
C66 C67 1.392(4) . ?
C66 N8 1.433(3) . ?
C67 C68 1.512(4) . ?
C68 O5 1.483(3) . ?
C68 C69 1.512(4) . ?
C68 C72 1.514(4) . ?
C69 C70 1.519(4) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 N7 1.458(3) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 N7 1.462(4) . ?
C71 C72 1.526(4) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 N7 1.497(4) . ?
C73 C75 1.523(4) . ?
C73 C74 1.529(5) . ?
C73 C76 1.538(4) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C82 1.391(4) . ?
C77 C78 1.391(3) . ?
C77 N9 1.435(3) . ?
C78 C79 1.388(4) . ?
C78 H78 0.9500 . ?
C79 C80 1.391(4) . ?
C79 C83 1.535(4) . ?
C80 C81 1.399(4) . ?
C80 H80 0.9500 . ?
C81 C82 1.377(4) . ?
C81 C87 1.530(4) . ?
C82 H82 0.9500 . ?
C83 C85 1.499(4) . ?
C83 C84 1.522(4) . ?
C83 C86 1.529(4) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 C88 1.468(5) . ?
C87 C90 1.503(5) . ?
C87 C89 1.533(5) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
N2 N3 1.256(3) . ?
N5 N6 1.253(3) . ?
N8 N9 1.259(3) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C1 C2 C7 -178.1(3) . . . . ?
O1 C1 C2 C7 1.1(3) . . . . ?
O2 C1 C2 C3 1.7(5) . . . . ?
O1 C1 C2 C3 -179.1(3) . . . . ?
C7 C2 C3 C4 -0.1(4) . . . . ?
C1 C2 C3 C4 -179.9(3) . . . . ?
C2 C3 C4 C5 1.1(4) . . . . ?
C3 C4 C5 C6 -0.8(4) . . . . ?
C4 C5 C6 C7 -0.5(4) . . . . ?
C4 C5 C6 N2 178.4(2) . . . . ?
C3 C2 C7 C6 -1.2(4) . . . . ?
C1 C2 C7 C6 178.6(2) . . . . ?
C3 C2 C7 C8 179.6(2) . . . . ?
C1 C2 C7 C8 -0.6(3) . . . . ?
C5 C6 C7 C2 1.5(4) . . . . ?
N2 C6 C7 C2 -177.5(2) . . . . ?
C5 C6 C7 C8 -179.5(3) . . . . ?
N2 C6 C7 C8 1.6(4) . . . . ?
C2 C7 C8 O1 0.0(3) . . . . ?
C6 C7 C8 O1 -179.1(3) . . . . ?
C2 C7 C8 C9 116.5(3) . . . . ?
C6 C7 C8 C9 -62.7(4) . . . . ?
C2 C7 C8 C12 -115.5(2) . . . . ?
C6 C7 C8 C12 65.4(3) . . . . ?
O1 C8 C9 C10 -66.0(3) . . . . ?
C7 C8 C9 C10 -179.0(2) . . . . ?
C12 C8 C9 C10 50.4(3) . . . . ?
C8 C9 C10 N1 -58.1(3) . . . . ?
N1 C11 C12 C8 57.9(3) . . . . ?
O1 C8 C12 C11 66.3(3) . . . . ?
C9 C8 C12 C11 -50.4(3) . . . . ?
C7 C8 C12 C11 178.5(2) . . . . ?
C22 C17 C18 C19 0.9(4) . . . . ?
N3 C17 C18 C19 -179.2(3) . . . . ?
C17 C18 C19 C20 -1.1(4) . . . . ?
C17 C18 C19 C23 178.7(3) . . . . ?
C18 C19 C20 C21 0.8(4) . . . . ?
C23 C19 C20 C21 -179.0(3) . . . . ?
C19 C20 C21 C22 -0.3(4) . . . . ?
C19 C20 C21 C27 -179.2(3) . . . . ?
C18 C17 C22 C21 -0.4(4) . . . . ?
N3 C17 C22 C21 179.7(3) . . . . ?
C20 C21 C22 C17 0.0(4) . . . . ?
C27 C21 C22 C17 179.1(3) . . . . ?
C18 C19 C23 C25 172.0(3) . . . . ?
C20 C19 C23 C25 -8.2(5) . . . . ?
C18 C19 C23 C26 -64.2(4) . . . . ?
C20 C19 C23 C26 115.6(3) . . . . ?
C18 C19 C23 C24 52.7(4) . . . . ?
C20 C19 C23 C24 -127.4(3) . . . . ?
C22 C21 C27 C29 61.1(4) . . . . ?
C20 C21 C27 C29 -120.0(3) . . . . ?
C22 C21 C27 C28 -178.4(3) . . . . ?
C20 C21 C27 C28 0.6(4) . . . . ?
C22 C21 C27 C30 -58.4(4) . . . . ?
C20 C21 C27 C30 120.6(3) . . . . ?
O4 C31 C32 C33 -1.0(5) . . . . ?
O3 C31 C32 C33 178.9(3) . . . . ?
O4 C31 C32 C37 179.5(3) . . . . ?
O3 C31 C32 C37 -0.5(3) . . . . ?
C37 C32 C33 C34 0.5(4) . . . . ?
C31 C32 C33 C34 -178.9(3) . . . . ?
C32 C33 C34 C35 -0.6(4) . . . . ?
C33 C34 C35 C36 -0.1(4) . . . . ?
C34 C35 C36 C37 0.8(4) . . . . ?
C34 C35 C36 N5 -178.9(3) . . . . ?
C33 C32 C37 C36 0.3(4) . . . . ?
C31 C32 C37 C36 179.8(2) . . . . ?
C33 C32 C37 C38 -178.5(2) . . . . ?
C31 C32 C37 C38 1.0(3) . . . . ?
C35 C36 C37 C32 -0.9(4) . . . . ?
N5 C36 C37 C32 178.9(2) . . . . ?
C35 C36 C37 C38 177.6(3) . . . . ?
N5 C36 C37 C38 -2.7(4) . . . . ?
C32 C37 C38 O3 -1.1(3) . . . . ?
C36 C37 C38 O3 -179.6(3) . . . . ?
C32 C37 C38 C39 -117.8(2) . . . . ?
C36 C37 C38 C39 63.7(4) . . . . ?
C32 C37 C38 C42 113.5(2) . . . . ?
C36 C37 C38 C42 -65.0(4) . . . . ?
O3 C38 C39 C40 67.7(2) . . . . ?
C37 C38 C39 C40 -178.2(2) . . . . ?
C42 C38 C39 C40 -48.3(3) . . . . ?
C38 C39 C40 N4 56.8(3) . . . . ?
N4 C41 C42 C38 -57.8(3) . . . . ?
O3 C38 C42 C41 -67.6(3) . . . . ?
C37 C38 C42 C41 -179.6(2) . . . . ?
C39 C38 C42 C41 48.8(3) . . . . ?
C52 C47 C48 C49 0.3(4) . . . . ?
N6 C47 C48 C49 -178.2(2) . . . . ?
C47 C48 C49 C50 0.1(4) . . . . ?
C47 C48 C49 C53 -179.8(3) . . . . ?
C48 C49 C50 C51 0.2(4) . . . . ?
C53 C49 C50 C51 -179.9(3) . . . . ?
C49 C50 C51 C52 -0.9(4) . . . . ?
C49 C50 C51 C57 178.1(3) . . . . ?
C50 C51 C52 C47 1.2(4) . . . . ?
C57 C51 C52 C47 -177.8(2) . . . . ?
C48 C47 C52 C51 -1.0(4) . . . . ?
N6 C47 C52 C51 177.7(2) . . . . ?
C48 C49 C53 C55 -62.1(4) . . . . ?
C50 C49 C53 C55 118.0(3) . . . . ?
C48 C49 C53 C56 174.3(3) . . . . ?
C50 C49 C53 C56 -5.5(4) . . . . ?
C48 C49 C53 C54 55.4(3) . . . . ?
C50 C49 C53 C54 -124.5(3) . . . . ?
C50 C51 C57 C60 -172.9(3) . . . . ?
C52 C51 C57 C60 6.1(4) . . . . ?
C50 C51 C57 C58 -52.8(4) . . . . ?
C52 C51 C57 C58 126.2(3) . . . . ?
C50 C51 C57 C59 67.1(4) . . . . ?
C52 C51 C57 C59 -113.9(3) . . . . ?
O6 C61 C62 C63 3.0(6) . . . . ?
O5 C61 C62 C63 -177.1(3) . . . . ?
O6 C61 C62 C67 -179.1(3) . . . . ?
O5 C61 C62 C67 0.7(3) . . . . ?
C67 C62 C63 C64 0.5(5) . . . . ?
C61 C62 C63 C64 178.1(3) . . . . ?
C62 C63 C64 C65 0.8(5) . . . . ?
C63 C64 C65 C66 -0.6(5) . . . . ?
C64 C65 C66 C67 -0.8(4) . . . . ?
C64 C65 C66 N8 179.7(3) . . . . ?
C63 C62 C67 C66 -2.0(4) . . . . ?
C61 C62 C67 C66 -180.0(3) . . . . ?
C63 C62 C67 C68 177.9(3) . . . . ?
C61 C62 C67 C68 -0.1(3) . . . . ?
C65 C66 C67 C62 2.1(4) . . . . ?
N8 C66 C67 C62 -178.4(2) . . . . ?
C65 C66 C67 C68 -177.8(3) . . . . ?
N8 C66 C67 C68 1.8(4) . . . . ?
C62 C67 C68 O5 -0.5(3) . . . . ?
C66 C67 C68 O5 179.4(3) . . . . ?
C62 C67 C68 C69 114.8(3) . . . . ?
C66 C67 C68 C69 -65.3(4) . . . . ?
C62 C67 C68 C72 -116.7(3) . . . . ?
C66 C67 C68 C72 63.2(4) . . . . ?
O5 C68 C69 C70 -68.4(3) . . . . ?
C67 C68 C69 C70 179.2(2) . . . . ?
C72 C68 C69 C70 48.7(3) . . . . ?
C68 C69 C70 N7 -57.9(3) . . . . ?
O5 C68 C72 C71 68.4(3) . . . . ?
C67 C68 C72 C71 -178.6(3) . . . . ?
C69 C68 C72 C71 -48.3(3) . . . . ?
N7 C71 C72 C68 57.3(3) . . . . ?
C82 C77 C78 C79 -1.9(4) . . . . ?
N9 C77 C78 C79 177.8(2) . . . . ?
C77 C78 C79 C80 1.7(4) . . . . ?
C77 C78 C79 C83 -178.4(2) . . . . ?
C78 C79 C80 C81 -0.2(4) . . . . ?
C83 C79 C80 C81 179.9(3) . . . . ?
C79 C80 C81 C82 -1.2(4) . . . . ?
C79 C80 C81 C87 -179.8(3) . . . . ?
C80 C81 C82 C77 1.0(4) . . . . ?
C87 C81 C82 C77 179.7(3) . . . . ?
C78 C77 C82 C81 0.4(4) . . . . ?
N9 C77 C82 C81 -179.2(3) . . . . ?
C78 C79 C83 C85 179.6(3) . . . . ?
C80 C79 C83 C85 -0.6(4) . . . . ?
C78 C79 C83 C84 -55.7(4) . . . . ?
C80 C79 C83 C84 124.1(3) . . . . ?
C78 C79 C83 C86 59.6(3) . . . . ?
C80 C79 C83 C86 -120.6(3) . . . . ?
C82 C81 C87 C88 172.2(5) . . . . ?
C80 C81 C87 C88 -9.2(6) . . . . ?
C82 C81 C87 C90 45.7(4) . . . . ?
C80 C81 C87 C90 -135.7(4) . . . . ?
C82 C81 C87 C89 -68.5(4) . . . . ?
C80 C81 C87 C89 110.1(4) . . . . ?
C9 C10 N1 C11 63.1(3) . . . . ?
C9 C10 N1 C13 -168.8(2) . . . . ?
C12 C11 N1 C10 -63.2(3) . . . . ?
C12 C11 N1 C13 168.3(2) . . . . ?
C16 C13 N1 C10 174.5(2) . . . . ?
C14 C13 N1 C10 -62.8(3) . . . . ?
C15 C13 N1 C10 58.7(3) . . . . ?
C16 C13 N1 C11 -60.2(3) . . . . ?
C14 C13 N1 C11 62.5(3) . . . . ?
C15 C13 N1 C11 -176.0(2) . . . . ?
C7 C6 N2 N3 169.2(2) . . . . ?
C5 C6 N2 N3 -9.6(4) . . . . ?
C6 N2 N3 C17 -179.7(2) . . . . ?
C22 C17 N3 N2 175.6(2) . . . . ?
C18 C17 N3 N2 -4.3(4) . . . . ?
C42 C41 N4 C40 64.3(2) . . . . ?
C42 C41 N4 C43 -167.9(2) . . . . ?
C39 C40 N4 C41 -63.7(3) . . . . ?
C39 C40 N4 C43 168.6(2) . . . . ?
C45 C43 N4 C41 173.4(2) . . . . ?
C46 C43 N4 C41 56.0(3) . . . . ?
C44 C43 N4 C41 -66.1(3) . . . . ?
C45 C43 N4 C40 -62.0(3) . . . . ?
C46 C43 N4 C40 -179.4(2) . . . . ?
C44 C43 N4 C40 58.5(3) . . . . ?
C35 C36 N5 N6 -2.9(4) . . . . ?
C37 C36 N5 N6 177.3(2) . . . . ?
C36 N5 N6 C47 177.6(2) . . . . ?
C48 C47 N6 N5 -3.2(4) . . . . ?
C52 C47 N6 N5 178.2(2) . . . . ?
C69 C70 N7 C71 65.1(3) . . . . ?
C69 C70 N7 C73 -166.8(3) . . . . ?
C72 C71 N7 C70 -64.9(3) . . . . ?
C72 C71 N7 C73 166.0(2) . . . . ?
C75 C73 N7 C70 170.3(3) . . . . ?
C74 C73 N7 C70 53.2(3) . . . . ?
C76 C73 N7 C70 -68.3(4) . . . . ?
C75 C73 N7 C71 -64.5(3) . . . . ?
C74 C73 N7 C71 178.4(3) . . . . ?
C76 C73 N7 C71 56.9(4) . . . . ?
C67 C66 N8 N9 179.0(2) . . . . ?
C65 C66 N8 N9 -1.5(4) . . . . ?
C66 N8 N9 C77 -179.2(2) . . . . ?
C82 C77 N9 N8 1.5(4) . . . . ?
C78 C77 N9 N8 -178.2(2) . . . . ?
O2 C1 O1 C8 178.2(3) . . . . ?
C2 C1 O1 C8 -1.1(3) . . . . ?
C9 C8 O1 C1 -121.2(2) . . . . ?
C7 C8 O1 C1 0.7(3) . . . . ?
C12 C8 O1 C1 121.2(2) . . . . ?
O4 C31 O3 C38 179.8(2) . . . . ?
C32 C31 O3 C38 -0.2(3) . . . . ?
C37 C38 O3 C31 0.7(3) . . . . ?
C39 C38 O3 C31 123.5(2) . . . . ?
C42 C38 O3 C31 -118.2(2) . . . . ?
O6 C61 O5 C68 178.8(3) . . . . ?
C62 C61 O5 C68 -1.0(3) . . . . ?
C67 C68 O5 C61 0.9(3) . . . . ?
C69 C68 O5 C61 -119.2(3) . . . . ?
C72 C68 O5 C61 122.0(3) . . . . ?
