#------------------------------------------------------------------------------
#$Date: 2023-09-01 01:02:41 +0300 (Fri, 01 Sep 2023) $
#$Revision: 285935 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/20/7132086.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_7132086
loop_
_publ_author_name
'Soldner, Simon'
'Anhalt, Olga'
'Sárosi, Menyhárt B.'
'Stolte, Matthias'
'Wuerthner, Frank'
_publ_section_title
;
 Donor-acceptor complex formation by social self-sorting of polycyclic
 aromatic hydrocarbons and perylene bisimides
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D3CC03704E
_journal_year                    2023
_chemical_formula_moiety         'C76 H66 N2 O4, 2(C18 H12)'
_chemical_formula_sum            'C112 H90 N2 O4'
_chemical_formula_weight         1527.85
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2023-07-27 deposited with the CCDC.	2023-08-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.0958(19)
_cell_length_b                   22.198(3)
_cell_length_c                   27.902(3)
_cell_measurement_reflns_used    9620
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.15
_cell_measurement_theta_min      2.54
_cell_volume                     8111.1(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX4'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  Bruker-Kappa-D8Quest_PhotonII
_diffrn_measurement_method       omega_and_phi_scan
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            93211
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.201
_diffrn_reflns_theta_min         2.543
_diffrn_source                   Cu/K(alpha)_ImuS_Microsource
_exptl_absorpt_coefficient_mu    0.576
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.6544
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker-SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_description       needle
_exptl_crystal_F_000             3232
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.141
_exptl_crystal_size_min          0.073
_refine_diff_density_max         0.251
_refine_diff_density_min         -0.151
_refine_diff_density_rms         0.031
_refine_ls_abs_structure_details
;
 Flack x determined using 6578 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1366
_refine_ls_number_reflns         15847
_refine_ls_number_restraints     638
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0356
_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)+(0.0603P)²+0.9603P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0975
_refine_ls_wR_factor_ref         0.0990
_reflns_Friedel_coverage         0.816
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.981
_reflns_number_gt                15222
_reflns_number_total             15847
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc03704e2.cif
_cod_data_source_block           '[T-3a-T]'
_cod_original_cell_volume        8111.3(19)
_cod_database_code               7132086
_shelx_shelxl_version_number     2019/3
_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   0.824
_shelx_estimated_absorpt_t_max   0.959
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.14153(12) 0.38080(7) 0.47131(6) 0.0300(3) Uani 1 1 d . . . . .
N2 N 0.89025(12) 0.63415(7) 0.43395(6) 0.0312(3) Uani 1 1 d . . . . .
O1 O 0.06410(11) 0.46815(7) 0.49324(6) 0.0378(3) Uani 1 1 d . . . . .
O2 O 0.80432(12) 0.72296(7) 0.43884(8) 0.0505(4) Uani 1 1 d . . . . .
O3 O 0.97447(11) 0.54625(6) 0.42046(6) 0.0383(3) Uani 1 1 d . . . . .
O4 O 0.21973(11) 0.29267(6) 0.45278(5) 0.0341(3) Uani 1 1 d . . . . .
C1 C 0.14075(15) 0.44360(9) 0.47855(7) 0.0306(4) Uani 1 1 d . . . . .
C2 C 0.23625(15) 0.47587(9) 0.46754(7) 0.0297(4) Uani 1 1 d . . . . .
C3 C 0.23651(15) 0.53792(9) 0.46662(8) 0.0355(4) Uani 1 1 d . . . . .
H3 H 0.174423 0.559509 0.470503 0.043 Uiso 1 1 calc R U . . .
C4 C 0.32792(16) 0.56902(9) 0.46000(8) 0.0345(4) Uani 1 1 d . . . . .
H4 H 0.326832 0.611785 0.458922 0.041 Uiso 1 1 calc R U . . .
C5 C 0.42025(15) 0.53928(9) 0.45496(7) 0.0289(4) Uani 1 1 d . . . . .
C6 C 0.51744(15) 0.57167(9) 0.45004(7) 0.0289(4) Uani 1 1 d . . . . .
C7 C 0.52175(16) 0.63422(9) 0.45019(8) 0.0358(4) Uani 1 1 d . . . . .
H7 H 0.460109 0.656523 0.452910 0.043 Uiso 1 1 calc R U . . .
C8 C 0.61392(16) 0.66506(9) 0.44645(8) 0.0371(4) Uani 1 1 d . . . . .
H8 H 0.614404 0.707850 0.446710 0.045 Uiso 1 1 calc R U . . .
C9 C 0.70460(15) 0.63384(9) 0.44238(7) 0.0310(4) Uani 1 1 d . . . . .
C10 C 0.80088(16) 0.66785(9) 0.43886(8) 0.0350(4) Uani 1 1 d . . . . .
C11 C 0.89441(15) 0.57068(9) 0.42989(7) 0.0304(4) Uani 1 1 d . . . . .
C12 C 0.79684(14) 0.53805(9) 0.43653(6) 0.0285(4) Uani 1 1 d . . . . .
C13 C 0.79607(15) 0.47608(9) 0.43721(7) 0.0330(4) Uani 1 1 d . . . . .
H13 H 0.858512 0.454472 0.435015 0.040 Uiso 1 1 calc R U . . .
C14 C 0.70415(15) 0.44485(9) 0.44111(7) 0.0318(4) Uani 1 1 d . . . . .
H14 H 0.705403 0.402066 0.441617 0.038 Uiso 1 1 calc R U . . .
C15 C 0.61108(14) 0.47411(8) 0.44428(6) 0.0271(4) Uani 1 1 d . . . . .
C16 C 0.51334(14) 0.44168(8) 0.44733(6) 0.0273(4) Uani 1 1 d . . . . .
C17 C 0.50745(14) 0.37933(8) 0.44396(7) 0.0293(4) Uani 1 1 d . . . . .
H17 H 0.568340 0.356828 0.439280 0.035 Uiso 1 1 calc R U . . .
C18 C 0.41464(15) 0.34891(8) 0.44726(7) 0.0311(4) Uani 1 1 d . . . . .
H18 H 0.413148 0.306318 0.444016 0.037 Uiso 1 1 calc R U . . .
C19 C 0.32489(15) 0.37990(9) 0.45520(6) 0.0287(4) Uani 1 1 d . . . . .
C20 C 0.22735(15) 0.34684(8) 0.45897(6) 0.0291(4) Uani 1 1 d . . . . .
C21 C 0.32726(15) 0.44357(8) 0.45897(6) 0.0271(4) Uani 1 1 d . . . . .
C22 C 0.42104(14) 0.47494(8) 0.45376(6) 0.0265(4) Uani 1 1 d . . . . .
C23 C 0.61024(14) 0.53852(8) 0.44520(6) 0.0267(4) Uani 1 1 d . . . . .
C24 C 0.70428(14) 0.57014(8) 0.44136(6) 0.0272(4) Uani 1 1 d . . . . .
C25 C 0.04427(15) 0.35095(9) 0.47752(7) 0.0305(4) Uani 1 1 d . . . . .
C26 C -0.01529(15) 0.33969(8) 0.43723(7) 0.0304(4) Uani 1 1 d . . . . .
C27 C -0.11329(15) 0.31601(9) 0.44409(7) 0.0319(4) Uani 1 1 d . . . . .
H27 H -0.155311 0.307715 0.417134 0.038 Uiso 1 1 calc R U . . .
C28 C -0.14966(15) 0.30453(9) 0.49001(8) 0.0348(4) Uani 1 1 d . . . . .
H28 H -0.217033 0.289614 0.494313 0.042 Uiso 1 1 calc R U . . .
C29 C -0.08809(16) 0.31477(9) 0.52940(7) 0.0348(4) Uani 1 1 d . . . . .
H29 H -0.113247 0.306134 0.560593 0.042 Uiso 1 1 calc R U . . .
C30 C 0.01042(15) 0.33759(9) 0.52401(7) 0.0329(4) Uani 1 1 d . . . . .
C31 C 0.01996(14) 0.34956(9) 0.38691(7) 0.0300(4) Uani 1 1 d . . . . .
C32 C 0.02931(16) 0.29988(9) 0.35661(7) 0.0335(4) Uani 1 1 d . . . . .
H32 H 0.020340 0.260513 0.369281 0.040 Uiso 1 1 calc R U . . .
C33 C 0.05150(16) 0.30693(9) 0.30828(7) 0.0346(4) Uani 1 1 d . . . . .
H33 H 0.058326 0.272223 0.288618 0.042 Uiso 1 1 calc R U . . .
C34 C 0.06402(15) 0.36409(9) 0.28791(7) 0.0327(4) Uani 1 1 d D . . . .
C35 C 0.05643(14) 0.41337(9) 0.31874(7) 0.0307(4) Uani 1 1 d . . . . .
H35 H 0.065999 0.452721 0.306125 0.037 Uiso 1 1 calc R U . . .
C36 C 0.03525(14) 0.40680(9) 0.36751(7) 0.0300(4) Uani 1 1 d . . . . .
H36 H 0.031233 0.441345 0.387515 0.036 Uiso 1 1 calc R U . . .
C37A C 0.0764(8) 0.3694(5) 0.2336(4) 0.0381(11) Uani 0.581(6) 1 d D . P A 1
C38A C 0.1751(5) 0.3378(3) 0.21984(18) 0.0651(17) Uani 0.581(6) 1 d D . P A 1
H38A H 0.231904 0.355237 0.238026 0.098 Uiso 0.581(6) 1 calc R U P A 1
H38B H 0.187565 0.343059 0.185465 0.098 Uiso 0.581(6) 1 calc R U P A 1
H38C H 0.169495 0.294768 0.227198 0.098 Uiso 0.581(6) 1 calc R U P A 1
C39A C 0.0854(6) 0.4344(2) 0.21788(17) 0.0694(19) Uani 0.581(6) 1 d D . P A 1
H39A H 0.023400 0.456244 0.227023 0.104 Uiso 0.581(6) 1 calc R U P A 1
H39B H 0.093914 0.436080 0.183013 0.104 Uiso 0.581(6) 1 calc R U P A 1
H39C H 0.144698 0.452857 0.233444 0.104 Uiso 0.581(6) 1 calc R U P A 1
C40A C -0.0139(5) 0.3398(4) 0.20882(17) 0.087(2) Uani 0.581(6) 1 d D . P A 1
H40A H -0.017797 0.297398 0.218323 0.130 Uiso 0.581(6) 1 calc R U P A 1
H40B H -0.005119 0.342541 0.174002 0.130 Uiso 0.581(6) 1 calc R U P A 1
H40C H -0.076923 0.360490 0.218160 0.130 Uiso 0.581(6) 1 calc R U P A 1
C37B C 0.0906(12) 0.3739(7) 0.2342(5) 0.0381(11) Uani 0.419(6) 1 d D . P A 2
C38B C 0.1078(7) 0.3141(3) 0.2081(2) 0.0514(17) Uani 0.419(6) 1 d D . P A 2
H38D H 0.162089 0.291428 0.224197 0.077 Uiso 0.419(6) 1 calc R U P A 2
H38E H 0.127888 0.322092 0.174834 0.077 Uiso 0.419(6) 1 calc R U P A 2
H38F H 0.044593 0.290515 0.208451 0.077 Uiso 0.419(6) 1 calc R U P A 2
C39B C 0.0013(6) 0.4076(4) 0.2115(2) 0.063(2) Uani 0.419(6) 1 d D . P A 2
H39D H -0.060804 0.383196 0.214126 0.095 Uiso 0.419(6) 1 calc R U P A 2
H39E H 0.016150 0.415366 0.177656 0.095 Uiso 0.419(6) 1 calc R U P A 2
H39F H -0.008865 0.445998 0.228231 0.095 Uiso 0.419(6) 1 calc R U P A 2
C40B C 0.1893(5) 0.4102(3) 0.2278(2) 0.0551(18) Uani 0.419(6) 1 d D . P A 2
H40D H 0.184280 0.447958 0.245831 0.083 Uiso 0.419(6) 1 calc R U P A 2
H40E H 0.199486 0.419110 0.193755 0.083 Uiso 0.419(6) 1 calc R U P A 2
H40F H 0.247292 0.386657 0.239794 0.083 Uiso 0.419(6) 1 calc R U P A 2
C41 C 0.07668(16) 0.34500(10) 0.56707(7) 0.0350(4) Uani 1 1 d . . . . .
C42 C 0.05068(19) 0.38345(13) 0.60417(9) 0.0506(6) Uani 1 1 d . . . . .
H42 H -0.008775 0.407724 0.601398 0.061 Uiso 1 1 calc R U . . .
C43 C 0.1098(2) 0.38724(14) 0.64539(9) 0.0543(6) Uani 1 1 d . . . . .
H43 H 0.089709 0.414145 0.670130 0.065 Uiso 1 1 calc R U . . .
C44 C 0.19717(17) 0.35306(11) 0.65152(7) 0.0407(5) Uani 1 1 d . . . . .
C45 C 0.22134(18) 0.31319(10) 0.61504(8) 0.0405(5) Uani 1 1 d . . . . .
H45 H 0.279350 0.287853 0.618441 0.049 Uiso 1 1 calc R U . . .
C46 C 0.16257(18) 0.30931(10) 0.57339(8) 0.0399(5) Uani 1 1 d . . . . .
H46 H 0.181758 0.281736 0.548956 0.048 Uiso 1 1 calc R U . . .
C47 C 0.26004(19) 0.35805(12) 0.69807(8) 0.0458(5) Uani 1 1 d . . . . .
C48 C 0.1934(2) 0.33600(15) 0.73991(9) 0.0575(7) Uani 1 1 d . . . . .
H48A H 0.130406 0.359754 0.741147 0.086 Uiso 1 1 calc R U . . .
H48B H 0.230913 0.340775 0.770066 0.086 Uiso 1 1 calc R U . . .
H48C H 0.176494 0.293408 0.735178 0.086 Uiso 1 1 calc R U . . .
C49 C 0.2909(2) 0.42333(13) 0.70627(10) 0.0582(6) Uani 1 1 d . . . . .
H49A H 0.331791 0.437444 0.679095 0.087 Uiso 1 1 calc R U . . .
H49B H 0.331167 0.426307 0.735761 0.087 Uiso 1 1 calc R U . . .
H49C H 0.229440 0.448283 0.709222 0.087 Uiso 1 1 calc R U . . .
C50 C 0.3566(2) 0.31931(14) 0.69652(9) 0.0539(6) Uani 1 1 d . . . . .
H50A H 0.337564 0.276788 0.693466 0.081 Uiso 1 1 calc R U . . .
H50B H 0.395678 0.325141 0.726113 0.081 Uiso 1 1 calc R U . . .
H50C H 0.398466 0.331183 0.668975 0.081 Uiso 1 1 calc R U . . .
C51 C 0.98340(16) 0.66613(9) 0.42214(8) 0.0366(4) Uani 1 1 d . . . . .
C52 C 1.04686(17) 0.68813(11) 0.45833(9) 0.0437(5) Uani 1 1 d D . . . .
C53 C 1.1378(2) 0.71633(12) 0.44397(13) 0.0598(7) Uani 1 1 d . . . . .
H53 H 1.182676 0.732033 0.467602 0.072 Uiso 1 1 calc R U . . .
C54 C 1.1632(2) 0.72169(14) 0.39596(13) 0.0662(8) Uani 1 1 d . . . . .
H54 H 1.225037 0.741035 0.387009 0.079 Uiso 1 1 calc R U . . .
C55 C 1.0997(2) 0.69926(13) 0.36145(11) 0.0562(6) Uani 1 1 d . . . . .
H55 H 1.118206 0.702978 0.328666 0.067 Uiso 1 1 calc R U . . .
C56 C 1.00818(17) 0.67102(10) 0.37357(8) 0.0411(5) Uani 1 1 d . . . . .
C57A C 1.0277(7) 0.6886(3) 0.5095(3) 0.0351(14) Uani 0.680(6) 1 d D U P B 1
C58A C 0.9421(5) 0.7145(4) 0.5297(3) 0.0337(14) Uani 0.680(6) 1 d D . P B 1
H58A H 0.889966 0.730868 0.509979 0.040 Uiso 0.680(6) 1 calc R U P B 1
C59A C 0.9330(8) 0.7161(4) 0.5794(3) 0.0361(14) Uani 0.680(6) 1 d D . P B 1
H59A H 0.875532 0.735809 0.593118 0.043 Uiso 0.680(6) 1 calc R U P B 1
C60A C 1.0048(4) 0.6901(3) 0.60982(18) 0.0352(9) Uani 0.680(6) 1 d D . P B 1
C61A C 1.0912(2) 0.66546(15) 0.58802(12) 0.0386(8) Uani 0.680(6) 1 d D . P B 1
H61A H 1.143478 0.648856 0.607602 0.046 Uiso 0.680(6) 1 calc R U P B 1
C62A C 1.1031(2) 0.66455(14) 0.53879(12) 0.0352(8) Uani 0.680(6) 1 d D . P B 1
H62A H 1.162706 0.647438 0.524994 0.042 Uiso 0.680(6) 1 calc R U P B 1
C63A C 0.9951(4) 0.6899(3) 0.66454(17) 0.0447(11) Uani 0.680(6) 1 d D . P B 1
C64A C 1.0152(6) 0.6256(3) 0.6845(2) 0.0645(15) Uani 0.680(6) 1 d D . P B 1
H64A H 0.969576 0.596835 0.668600 0.097 Uiso 0.680(6) 1 calc R U P B 1
H64B H 1.002392 0.625113 0.719060 0.097 Uiso 0.680(6) 1 calc R U P B 1
H64C H 1.086338 0.614281 0.678281 0.097 Uiso 0.680(6) 1 calc R U P B 1
C65A C 0.8890(4) 0.7080(3) 0.68174(15) 0.0633(13) Uani 0.680(6) 1 d D . P B 1
H65A H 0.875998 0.750123 0.673104 0.095 Uiso 0.680(6) 1 calc R U P B 1
H65B H 0.885120 0.703483 0.716630 0.095 Uiso 0.680(6) 1 calc R U P B 1
H65C H 0.837761 0.682147 0.666556 0.095 Uiso 0.680(6) 1 calc R U P B 1
C66A C 1.0737(5) 0.7320(4) 0.6864(2) 0.0754(18) Uani 0.680(6) 1 d D . P B 1
H66A H 1.142218 0.719787 0.676070 0.113 Uiso 0.680(6) 1 calc R U P B 1
H66B H 1.069371 0.729985 0.721400 0.113 Uiso 0.680(6) 1 calc R U P B 1
H66C H 1.060323 0.773294 0.675745 0.113 Uiso 0.680(6) 1 calc R U P B 1
C57B C 1.0192(15) 0.6714(7) 0.5140(5) 0.042(4) Uani 0.320(6) 1 d D U P B 2
C58B C 0.9663(11) 0.7157(8) 0.5413(5) 0.035(3) Uani 0.320(6) 1 d D . P B 2
H58B H 0.938417 0.749779 0.525448 0.042 Uiso 0.320(6) 1 calc R U P B 2
C59B C 0.9545(17) 0.7101(10) 0.5908(6) 0.047(6) Uani 0.320(6) 1 d D . P B 2
H59B H 0.917252 0.740761 0.606935 0.057 Uiso 0.320(6) 1 calc R U P B 2
C60B C 0.9925(9) 0.6639(6) 0.6179(4) 0.049(3) Uani 0.320(6) 1 d D . P B 2
C61B C 1.0394(8) 0.6191(4) 0.5925(3) 0.061(3) Uani 0.320(6) 1 d D . P B 2
H61B H 1.063921 0.584593 0.609053 0.073 Uiso 0.320(6) 1 calc R U P B 2
C62B C 1.0522(8) 0.6228(4) 0.5429(3) 0.062(3) Uani 0.320(6) 1 d D . P B 2
H62B H 1.085614 0.590227 0.527406 0.074 Uiso 0.320(6) 1 calc R U P B 2
C63B C 0.9804(10) 0.6615(8) 0.6729(4) 0.063(3) Uani 0.320(6) 1 d D . P B 2
C64B C 1.0151(18) 0.5997(8) 0.6939(6) 0.090(5) Uani 0.320(6) 1 d D . P B 2
H64D H 0.966531 0.568383 0.684312 0.136 Uiso 0.320(6) 1 calc R U P B 2
H64E H 1.017472 0.602299 0.728920 0.136 Uiso 0.320(6) 1 calc R U P B 2
H64F H 1.083121 0.589708 0.681593 0.136 Uiso 0.320(6) 1 calc R U P B 2
C65B C 0.8663(9) 0.6671(6) 0.6850(3) 0.067(3) Uani 0.320(6) 1 d D . P B 2
H65D H 0.837991 0.702710 0.668919 0.101 Uiso 0.320(6) 1 calc R U P B 2
H65E H 0.857854 0.671308 0.719698 0.101 Uiso 0.320(6) 1 calc R U P B 2
H65F H 0.830148 0.631043 0.673934 0.101 Uiso 0.320(6) 1 calc R U P B 2
C66B C 1.0354(15) 0.7119(12) 0.6932(8) 0.126(9) Uani 0.320(6) 1 d D . P B 2
H66D H 1.107239 0.709908 0.683527 0.189 Uiso 0.320(6) 1 calc R U P B 2
H66E H 1.030790 0.710383 0.728270 0.189 Uiso 0.320(6) 1 calc R U P B 2
H66F H 1.005391 0.749680 0.681686 0.189 Uiso 0.320(6) 1 calc R U P B 2
C67 C 0.94236(18) 0.64626(10) 0.33472(8) 0.0403(5) Uani 1 1 d . . . . .
C68 C 0.97887(18) 0.60092(11) 0.30504(8) 0.0451(5) Uani 1 1 d . . . . .
H68 H 1.044327 0.584086 0.311050 0.054 Uiso 1 1 calc R U . . .
C69 C 0.92143(19) 0.57968(12) 0.26669(8) 0.0473(5) Uani 1 1 d . . . . .
H69 H 0.948738 0.548585 0.247119 0.057 Uiso 1 1 calc R U . . .
C70 C 0.82537(19) 0.60255(11) 0.25612(8) 0.0441(5) Uani 1 1 d . . . . .
C71 C 0.7878(2) 0.64662(13) 0.28670(9) 0.0537(6) Uani 1 1 d . . . . .
H71 H 0.721437 0.662448 0.281182 0.064 Uiso 1 1 calc R U . . .
C72 C 0.8444(2) 0.66824(12) 0.32513(9) 0.0506(6) Uani 1 1 d . . . . .
H72 H 0.816121 0.698478 0.345239 0.061 Uiso 1 1 calc R U . . .
C73 C 0.7666(2) 0.58357(14) 0.21087(8) 0.0526(6) Uani 1 1 d . . . . .
C74 C 0.7923(3) 0.62987(15) 0.17200(9) 0.0639(8) Uani 1 1 d . . . . .
H74A H 0.772673 0.670170 0.183003 0.096 Uiso 1 1 calc R U . . .
H74B H 0.754718 0.620073 0.142629 0.096 Uiso 1 1 calc R U . . .
H74C H 0.865779 0.628999 0.165478 0.096 Uiso 1 1 calc R U . . .
C75 C 0.7976(2) 0.52100(14) 0.19297(9) 0.0586(7) Uani 1 1 d . . . . .
H75A H 0.870151 0.521213 0.184268 0.088 Uiso 1 1 calc R U . . .
H75B H 0.756658 0.510439 0.164808 0.088 Uiso 1 1 calc R U . . .
H75C H 0.785986 0.491290 0.218362 0.088 Uiso 1 1 calc R U . . .
C76 C 0.6508(2) 0.58365(18) 0.21849(9) 0.0664(8) Uani 1 1 d . . . . .
H76A H 0.633130 0.554830 0.243768 0.100 Uiso 1 1 calc R U . . .
H76B H 0.616684 0.572092 0.188619 0.100 Uiso 1 1 calc R U . . .
H76C H 0.628544 0.624079 0.227964 0.100 Uiso 1 1 calc R U . . .
C77 C 0.50538(16) 0.34914(11) 0.32835(7) 0.0377(4) Uani 1 1 d D . . . .
C78 C 0.60137(16) 0.38276(11) 0.32439(7) 0.0376(4) Uani 1 1 d D . . . .
C79 C 0.60112(16) 0.44616(11) 0.32404(7) 0.0377(4) Uani 1 1 d D . . . .
C80 C 0.50411(16) 0.47892(10) 0.32785(7) 0.0365(4) Uani 1 1 d D . . . .
C81 C 0.41138(16) 0.44693(11) 0.33018(7) 0.0374(4) Uani 1 1 d D . . . .
C82 C 0.41166(16) 0.38110(11) 0.33037(7) 0.0375(4) Uani 1 1 d D . . . .
C83 C 0.32081(17) 0.34777(11) 0.33507(8) 0.0426(5) Uani 1 1 d D . . . .
H83 H 0.257413 0.368530 0.336113 0.051 Uiso 1 1 calc R U . . .
C84 C 0.32136(18) 0.28604(12) 0.33818(9) 0.0471(5) Uani 1 1 d D . . . .
H84 H 0.258892 0.264650 0.341346 0.057 Uiso 1 1 calc R U . . .
C85 C 0.41325(19) 0.25489(12) 0.33671(9) 0.0470(5) Uani 1 1 d D . . . .
H85 H 0.413865 0.212199 0.339114 0.056 Uiso 1 1 calc R U . . .
C86 C 0.50330(17) 0.28605(11) 0.33176(8) 0.0432(5) Uani 1 1 d D . . . .
H86 H 0.565767 0.264338 0.330613 0.052 Uiso 1 1 calc R U . . .
C87 C 0.69615(17) 0.35218(12) 0.32131(8) 0.0439(5) Uani 1 1 d D . . . .
H87 H 0.697114 0.309391 0.321563 0.053 Uiso 1 1 calc R U . . .
C88 C 0.78690(17) 0.38327(12) 0.31797(8) 0.0459(5) Uani 1 1 d D . . . .
H88 H 0.849619 0.361959 0.315668 0.055 Uiso 1 1 calc R U . . .
C89 C 0.78649(17) 0.44589(12) 0.31798(8) 0.0449(5) Uani 1 1 d D . . . .
H89 H 0.848973 0.467487 0.315966 0.054 Uiso 1 1 calc R U . . .
C90 C 0.69547(17) 0.47647(12) 0.32091(8) 0.0417(5) Uani 1 1 d D . . . .
H90 H 0.696156 0.519268 0.320816 0.050 Uiso 1 1 calc R U . . .
C91 C 0.50126(18) 0.54248(11) 0.33014(8) 0.0412(5) Uani 1 1 d D . . . .
H91 H 0.563433 0.564442 0.328627 0.049 Uiso 1 1 calc R U . . .
C92 C 0.41083(19) 0.57326(12) 0.33450(8) 0.0456(5) Uani 1 1 d D . . . .
H92 H 0.410793 0.616004 0.336128 0.055 Uiso 1 1 calc R U . . .
C93 C 0.31896(18) 0.54152(12) 0.33652(9) 0.0472(5) Uani 1 1 d D . . . .
H93 H 0.256229 0.562692 0.339455 0.057 Uiso 1 1 calc R U . . .
C94 C 0.31912(17) 0.48002(11) 0.33429(8) 0.0426(5) Uani 1 1 d D . . . .
H94 H 0.256028 0.458950 0.335528 0.051 Uiso 1 1 calc R U . . .
C77A C 0.6144(8) 0.4355(4) 0.5622(8) 0.0317(18) Uani 0.596(9) 1 d D U P C 1
C78A C 0.6940(6) 0.4816(3) 0.5633(3) 0.0308(14) Uani 0.596(9) 1 d D U P C 1
C79A C 0.6693(5) 0.5429(2) 0.56825(19) 0.0347(12) Uani 0.596(9) 1 d D U P C 1
C80A C 0.5622(7) 0.5608(2) 0.57228(16) 0.0387(12) Uani 0.596(9) 1 d D U P C 1
C81A C 0.4848(6) 0.5160(3) 0.5749(2) 0.0399(14) Uani 0.596(9) 1 d D U P C 1
C82A C 0.5130(8) 0.4530(4) 0.5704(7) 0.0361(19) Uani 0.596(9) 1 d D U P C 1
C83A C 0.4386(10) 0.4076(5) 0.5713(7) 0.043(2) Uani 0.596(9) 1 d D U P C 1
H83A H 0.369637 0.418591 0.577232 0.051 Uiso 0.596(9) 1 calc R U P C 1
C84A C 0.4609(12) 0.3484(6) 0.5640(10) 0.050(3) Uani 0.596(9) 1 d D U P C 1
H84A H 0.408081 0.319202 0.565903 0.060 Uiso 0.596(9) 1 calc R U P C 1
C85A C 0.5599(10) 0.3303(5) 0.5538(6) 0.045(3) Uani 0.596(9) 1 d D U P C 1
H85A H 0.574706 0.289517 0.545973 0.054 Uiso 0.596(9) 1 calc R U P C 1
C86A C 0.6368(9) 0.3735(4) 0.5552(5) 0.0307(19) Uani 0.596(9) 1 d D U P C 1
H86A H 0.705883 0.361309 0.551475 0.037 Uiso 0.596(9) 1 calc R U P C 1
C87A C 0.7979(5) 0.4659(3) 0.5588(3) 0.0369(14) Uani 0.596(9) 1 d D U P C 1
H87A H 0.814863 0.424620 0.554962 0.044 Uiso 0.596(9) 1 calc R U P C 1
C88A C 0.8759(5) 0.5073(3) 0.55969(18) 0.0472(13) Uani 0.596(9) 1 d D U P C 1
H88A H 0.945083 0.494920 0.556997 0.057 Uiso 0.596(9) 1 calc R U P C 1
C89A C 0.8505(6) 0.5682(3) 0.56468(18) 0.0487(13) Uani 0.596(9) 1 d D U P C 1
H89A H 0.902947 0.597754 0.565339 0.058 Uiso 0.596(9) 1 calc R U P C 1
C90A C 0.7501(8) 0.5855(4) 0.5686(4) 0.046(2) Uani 0.596(9) 1 d D U P C 1
H90A H 0.734317 0.627100 0.571728 0.056 Uiso 0.596(9) 1 calc R U P C 1
C91A C 0.5332(6) 0.6225(2) 0.57297(15) 0.0549(15) Uani 0.596(9) 1 d D U P C 1
H91A H 0.584587 0.652615 0.570936 0.066 Uiso 0.596(9) 1 calc R U P C 1
C92A C 0.4321(7) 0.6398(3) 0.57654(18) 0.070(2) Uani 0.596(9) 1 d D U P C 1
H92A H 0.414196 0.681281 0.575719 0.084 Uiso 0.596(9) 1 calc R U P C 1
C93A C 0.3561(7) 0.5958(5) 0.5814(3) 0.065(3) Uani 0.596(9) 1 d D U P C 1
H93A H 0.286780 0.607099 0.585848 0.078 Uiso 0.596(9) 1 calc R U P C 1
C94A C 0.3834(5) 0.5358(3) 0.57949(18) 0.0515(14) Uani 0.596(9) 1 d D U P C 1
H94A H 0.330890 0.506326 0.581418 0.062 Uiso 0.596(9) 1 calc R U P C 1
C77B C 0.5939(13) 0.4363(7) 0.5643(13) 0.043(4) Uani 0.404(9) 1 d D U P C 2
C78B C 0.6609(11) 0.4885(6) 0.5637(7) 0.055(4) Uani 0.404(9) 1 d D U P C 2
C79B C 0.6194(10) 0.5455(4) 0.5703(3) 0.045(2) Uani 0.404(9) 1 d D U P C 2
C80B C 0.5094(10) 0.5527(5) 0.5759(3) 0.049(2) Uani 0.404(9) 1 d D U P C 2
C81B C 0.4447(9) 0.5021(5) 0.5786(4) 0.051(3) Uani 0.404(9) 1 d D U P C 2
C82B C 0.4891(12) 0.4428(6) 0.5720(10) 0.037(3) Uani 0.404(9) 1 d D U P C 2
C83B C 0.4279(16) 0.3910(7) 0.5717(11) 0.043(3) Uani 0.404(9) 1 d D U P C 2
H83B H 0.356801 0.394353 0.577963 0.051 Uiso 0.404(9) 1 calc R U P C 2
C84B C 0.4693(16) 0.3354(9) 0.5624(14) 0.041(3) Uani 0.404(9) 1 d D U P C 2
H84B H 0.426633 0.300875 0.560234 0.049 Uiso 0.404(9) 1 calc R U P C 2
C85B C 0.5744(15) 0.3300(8) 0.5561(8) 0.041(4) Uani 0.404(9) 1 d D U P C 2
H85B H 0.604402 0.291193 0.553389 0.050 Uiso 0.404(9) 1 calc R U P C 2
C86B C 0.6340(17) 0.3798(8) 0.5539(10) 0.055(5) Uani 0.404(9) 1 d D U P C 2
H86B H 0.703860 0.376030 0.545148 0.066 Uiso 0.404(9) 1 calc R U P C 2
C87B C 0.7673(11) 0.4815(6) 0.5566(6) 0.056(3) Uani 0.404(9) 1 d D U P C 2
H87B H 0.794201 0.442125 0.552161 0.067 Uiso 0.404(9) 1 calc R U P C 2
C88B C 0.8327(9) 0.5296(5) 0.5558(3) 0.058(2) Uani 0.404(9) 1 d D . P C 2
H88B H 0.903618 0.524126 0.550193 0.070 Uiso 0.404(9) 1 calc R U P C 2
C89B C 0.7918(13) 0.5871(7) 0.5636(7) 0.062(5) Uani 0.404(9) 1 d D . P C 2
H89B H 0.835963 0.621078 0.564175 0.074 Uiso 0.404(9) 1 calc R U P C 2
C90B C 0.6880(10) 0.5952(4) 0.5704(3) 0.056(2) Uani 0.404(9) 1 d D . P C 2
H90B H 0.662030 0.634705 0.575244 0.067 Uiso 0.404(9) 1 calc R U P C 2
C91B C 0.4637(10) 0.6123(4) 0.5776(2) 0.055(2) Uani 0.404(9) 1 d D . P C 2
H91B H 0.505618 0.647199 0.576040 0.066 Uiso 0.404(9) 1 calc R U P C 2
C92B C 0.3598(15) 0.6179(6) 0.5816(8) 0.073(5) Uani 0.404(9) 1 d D . P C 2
H92B H 0.329466 0.656682 0.579443 0.088 Uiso 0.404(9) 1 calc R U P C 2
C93B C 0.2976(8) 0.5671(4) 0.5888(3) 0.061(2) Uani 0.404(9) 1 d D . P C 2
H93B H 0.227081 0.571605 0.596023 0.073 Uiso 0.404(9) 1 calc R U P C 2
C94B C 0.3408(8) 0.5109(4) 0.5852(3) 0.055(2) Uani 0.404(9) 1 d D . P C 2
H94B H 0.297619 0.476629 0.587395 0.065 Uiso 0.404(9) 1 calc R U P C 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
_geom_angle_publ_flag
C20 N1 C1 125.13(16) . . ?
C20 N1 C25 119.42(15) . . ?
C1 N1 C25 115.45(16) . . ?
C10 N2 C11 125.03(16) . . ?
C10 N2 C51 117.75(16) . . ?
C11 N2 C51 115.93(16) . . ?
O1 C1 N1 119.92(18) . . ?
O1 C1 C2 123.66(18) . . ?
N1 C1 C2 116.42(17) . . ?
C3 C2 C21 120.18(18) . . ?
C3 C2 C1 119.47(17) . . ?
C21 C2 C1 120.34(17) . . ?
C2 C3 C4 119.98(18) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 121.82(18) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
C4 C5 C22 119.02(18) . . ?
C4 C5 C6 122.21(17) . . ?
C22 C5 C6 118.76(16) . . ?
C7 C6 C23 118.75(18) . . ?
C7 C6 C5 121.61(17) . . ?
C23 C6 C5 119.64(16) . . ?
C6 C7 C8 121.77(18) . . ?
C6 C7 H7 119.1 . . ?
C8 C7 H7 119.1 . . ?
C9 C8 C7 120.38(18) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C8 C9 C24 120.09(18) . . ?
C8 C9 C10 119.00(17) . . ?
C24 C9 C10 120.91(17) . . ?
O2 C10 N2 120.31(19) . . ?
O2 C10 C9 122.94(18) . . ?
N2 C10 C9 116.72(17) . . ?
O3 C11 N2 119.83(18) . . ?
O3 C11 C12 123.80(17) . . ?
N2 C11 C12 116.35(16) . . ?
C13 C12 C24 119.78(18) . . ?
C13 C12 C11 119.81(17) . . ?
C24 C12 C11 120.40(16) . . ?
C12 C13 C14 120.32(18) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C15 C14 C13 122.17(17) . . ?
C15 C14 H14 118.9 . . ?
C13 C14 H14 118.9 . . ?
C14 C15 C23 118.50(17) . . ?
C14 C15 C16 122.70(16) . . ?
C23 C15 C16 118.79(16) . . ?
C17 C16 C22 118.47(17) . . ?
C17 C16 C15 122.14(17) . . ?
C22 C16 C15 119.39(16) . . ?
C16 C17 C18 121.79(17) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
C19 C18 C17 120.80(17) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C18 C19 C21 119.36(18) . . ?
C18 C19 C20 120.03(17) . . ?
C21 C19 C20 120.61(17) . . ?
O4 C20 N1 120.11(18) . . ?
O4 C20 C19 123.43(17) . . ?
N1 C20 C19 116.45(16) . . ?
C2 C21 C19 120.04(18) . . ?
C2 C21 C22 119.93(16) . . ?
C19 C21 C22 120.03(17) . . ?
C21 C22 C16 119.46(16) . . ?
C21 C22 C5 118.80(16) . . ?
C16 C22 C5 121.74(17) . . ?
C24 C23 C6 119.35(16) . . ?
C24 C23 C15 119.06(16) . . ?
C6 C23 C15 121.59(17) . . ?
C12 C24 C9 120.24(17) . . ?
C12 C24 C23 120.10(16) . . ?
C9 C24 C23 119.65(17) . . ?
C26 C25 C30 122.16(18) . . ?
C26 C25 N1 118.64(17) . . ?
C30 C25 N1 119.09(17) . . ?
C25 C26 C27 118.10(18) . . ?
C25 C26 C31 124.05(17) . . ?
C27 C26 C31 117.83(17) . . ?
C28 C27 C26 120.59(18) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C29 C28 C27 120.19(18) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C28 C29 C30 120.91(19) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C29 C30 C25 117.99(18) . . ?
C29 C30 C41 119.44(18) . . ?
C25 C30 C41 122.54(18) . . ?
C32 C31 C36 118.17(17) . . ?
C32 C31 C26 118.73(17) . . ?
C36 C31 C26 122.84(17) . . ?
C33 C32 C31 121.20(18) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C32 C33 C34 121.40(18) . . ?
C32 C33 H33 119.3 . . ?
C34 C33 H33 119.3 . . ?
C35 C34 C33 116.87(18) . . ?
C35 C34 C37A 124.0(4) . . ?
C33 C34 C37A 119.0(4) . . ?
C35 C34 C37B 120.1(6) . . ?
C33 C34 C37B 123.0(6) . . ?
C34 C35 C36 122.21(18) . . ?
C34 C35 H35 118.9 . . ?
C36 C35 H35 118.9 . . ?
C31 C36 C35 120.11(18) . . ?
C31 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C39A C37A C40A 110.0(8) . . ?
C39A C37A C38A 107.5(8) . . ?
C40A C37A C38A 110.4(8) . . ?
C39A C37A C34 111.6(7) . . ?
C40A C37A C34 109.6(7) . . ?
C38A C37A C34 107.7(7) . . ?
C37A C38A H38A 109.5 . . ?
C37A C38A H38B 109.5 . . ?
H38A C38A H38B 109.5 . . ?
C37A C38A H38C 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
C37A C39A H39A 109.5 . . ?
C37A C39A H39B 109.5 . . ?
H39A C39A H39B 109.5 . . ?
C37A C39A H39C 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
C37A C40A H40A 109.5 . . ?
C37A C40A H40B 109.5 . . ?
H40A C40A H40B 109.5 . . ?
C37A C40A H40C 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
C39B C37B C38B 109.9(10) . . ?
C39B C37B C40B 109.9(11) . . ?
C38B C37B C40B 106.0(10) . . ?
C39B C37B C34 107.2(9) . . ?
C38B C37B C34 111.8(10) . . ?
C40B C37B C34 112.0(10) . . ?
C37B C38B H38D 109.5 . . ?
C37B C38B H38E 109.5 . . ?
H38D C38B H38E 109.5 . . ?
C37B C38B H38F 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 109.5 . . ?
C37B C39B H39D 109.5 . . ?
C37B C39B H39E 109.5 . . ?
H39D C39B H39E 109.5 . . ?
C37B C39B H39F 109.5 . . ?
H39D C39B H39F 109.5 . . ?
H39E C39B H39F 109.5 . . ?
C37B C40B H40D 109.5 . . ?
C37B C40B H40E 109.5 . . ?
H40D C40B H40E 109.5 . . ?
C37B C40B H40F 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
C42 C41 C46 117.2(2) . . ?
C42 C41 C30 121.8(2) . . ?
C46 C41 C30 120.75(18) . . ?
C41 C42 C43 121.3(2) . . ?
C41 C42 H42 119.4 . . ?
C43 C42 H42 119.4 . . ?
C44 C43 C42 122.0(2) . . ?
C44 C43 H43 119.0 . . ?
C42 C43 H43 119.0 . . ?
C43 C44 C45 116.6(2) . . ?
C43 C44 C47 120.4(2) . . ?
C45 C44 C47 122.9(2) . . ?
C44 C45 C46 121.7(2) . . ?
C44 C45 H45 119.2 . . ?
C46 C45 H45 119.2 . . ?
C41 C46 C45 121.2(2) . . ?
C41 C46 H46 119.4 . . ?
C45 C46 H46 119.4 . . ?
C49 C47 C50 108.7(2) . . ?
C49 C47 C48 109.9(2) . . ?
C50 C47 C48 108.2(2) . . ?
C49 C47 C44 109.7(2) . . ?
C50 C47 C44 112.16(19) . . ?
C48 C47 C44 108.3(2) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 C56 122.4(2) . . ?
C52 C51 N2 120.5(2) . . ?
C56 C51 N2 116.98(19) . . ?
C51 C52 C53 117.0(2) . . ?
C51 C52 C57A 127.8(4) . . ?
C53 C52 C57A 115.1(4) . . ?
C51 C52 C57B 118.4(7) . . ?
C53 C52 C57B 124.0(8) . . ?
C54 C53 C52 121.2(3) . . ?
C54 C53 H53 119.4 . . ?
C52 C53 H53 119.4 . . ?
C55 C54 C53 120.2(2) . . ?
C55 C54 H54 119.9 . . ?
C53 C54 H54 119.9 . . ?
C54 C55 C56 121.1(3) . . ?
C54 C55 H55 119.5 . . ?
C56 C55 H55 119.5 . . ?
C55 C56 C51 118.0(2) . . ?
C55 C56 C67 119.1(2) . . ?
C51 C56 C67 122.85(19) . . ?
C58A C57A C62A 119.9(6) . . ?
C58A C57A C52 123.1(7) . . ?
C62A C57A C52 117.0(6) . . ?
C57A C58A C59A 119.2(7) . . ?
C57A C58A H58A 120.4 . . ?
C59A C58A H58A 120.4 . . ?
C58A C59A C60A 122.5(8) . . ?
C58A C59A H59A 118.7 . . ?
C60A C59A H59A 118.7 . . ?
C59A C60A C61A 116.4(6) . . ?
C59A C60A C63A 123.5(6) . . ?
C61A C60A C63A 120.0(5) . . ?
C62A C61A C60A 122.0(4) . . ?
C62A C61A H61A 119.0 . . ?
C60A C61A H61A 119.0 . . ?
C61A C62A C57A 119.9(4) . . ?
C61A C62A H62A 120.0 . . ?
C57A C62A H62A 120.0 . . ?
C66A C63A C65A 109.2(4) . . ?
C66A C63A C60A 110.0(5) . . ?
C65A C63A C60A 112.9(4) . . ?
C66A C63A C64A 107.9(5) . . ?
C65A C63A C64A 106.5(5) . . ?
C60A C63A C64A 110.2(4) . . ?
C63A C64A H64A 109.5 . . ?
C63A C64A H64B 109.5 . . ?
H64A C64A H64B 109.5 . . ?
C63A C64A H64C 109.5 . . ?
H64A C64A H64C 109.5 . . ?
H64B C64A H64C 109.5 . . ?
C63A C65A H65A 109.5 . . ?
C63A C65A H65B 109.5 . . ?
H65A C65A H65B 109.5 . . ?
C63A C65A H65C 109.5 . . ?
H65A C65A H65C 109.5 . . ?
H65B C65A H65C 109.5 . . ?
C63A C66A H66A 109.5 . . ?
C63A C66A H66B 109.5 . . ?
H66A C66A H66B 109.5 . . ?
C63A C66A H66C 109.5 . . ?
H66A C66A H66C 109.5 . . ?
H66B C66A H66C 109.5 . . ?
C62B C57B C58B 111.6(11) . . ?
C62B C57B C52 130.3(11) . . ?
C58B C57B C52 117.4(11) . . ?
C59B C58B C57B 121.6(15) . . ?
C59B C58B H58B 119.2 . . ?
C57B C58B H58B 119.2 . . ?
C60B C59B C58B 125.0(16) . . ?
C60B C59B H59B 117.5 . . ?
C58B C59B H59B 117.5 . . ?
C61B C60B C59B 115.0(11) . . ?
C61B C60B C63B 122.3(11) . . ?
C59B C60B C63B 122.6(12) . . ?
C60B C61B C62B 121.6(9) . . ?
C60B C61B H61B 119.2 . . ?
C62B C61B H61B 119.2 . . ?
C61B C62B C57B 125.0(9) . . ?
C61B C62B H62B 117.5 . . ?
C57B C62B H62B 117.5 . . ?
C66B C63B C65B 109.5(12) . . ?
C66B C63B C60B 108.2(15) . . ?
C65B C63B C60B 108.3(9) . . ?
C66B C63B C64B 112.9(15) . . ?
C65B C63B C64B 105.9(14) . . ?
C60B C63B C64B 112.0(11) . . ?
C63B C64B H64D 109.5 . . ?
C63B C64B H64E 109.5 . . ?
H64D C64B H64E 109.5 . . ?
C63B C64B H64F 109.5 . . ?
H64D C64B H64F 109.5 . . ?
H64E C64B H64F 109.5 . . ?
C63B C65B H65D 109.5 . . ?
C63B C65B H65E 109.5 . . ?
H65D C65B H65E 109.5 . . ?
C63B C65B H65F 109.5 . . ?
H65D C65B H65F 109.5 . . ?
H65E C65B H65F 109.5 . . ?
C63B C66B H66D 109.5 . . ?
C63B C66B H66E 109.5 . . ?
H66D C66B H66E 109.5 . . ?
C63B C66B H66F 109.5 . . ?
H66D C66B H66F 109.5 . . ?
H66E C66B H66F 109.5 . . ?
C68 C67 C72 117.1(2) . . ?
C68 C67 C56 120.1(2) . . ?
C72 C67 C56 122.8(2) . . ?
C67 C68 C69 121.2(2) . . ?
C67 C68 H68 119.4 . . ?
C69 C68 H68 119.4 . . ?
C70 C69 C68 122.0(2) . . ?
C70 C69 H69 119.0 . . ?
C68 C69 H69 119.0 . . ?
C71 C70 C69 116.6(2) . . ?
C71 C70 C73 121.4(2) . . ?
C69 C70 C73 121.8(2) . . ?
C70 C71 C72 121.9(2) . . ?
C70 C71 H71 119.0 . . ?
C72 C71 H71 119.0 . . ?
C71 C72 C67 121.1(2) . . ?
C71 C72 H72 119.4 . . ?
C67 C72 H72 119.4 . . ?
C75 C73 C74 108.6(2) . . ?
C75 C73 C76 108.0(3) . . ?
C74 C73 C76 108.3(2) . . ?
C75 C73 C70 112.6(2) . . ?
C74 C73 C70 106.8(2) . . ?
C76 C73 C70 112.4(2) . . ?
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 . . ?
C86 C77 C82 118.6(2) . . ?
C86 C77 C78 121.97(19) . . ?
C82 C77 C78 119.3(2) . . ?
C79 C78 C87 118.7(2) . . ?
C79 C78 C77 120.50(19) . . ?
C87 C78 C77 120.8(2) . . ?
C78 C79 C90 118.4(2) . . ?
C78 C79 C80 119.8(2) . . ?
C90 C79 C80 121.8(2) . . ?
C81 C80 C91 118.6(2) . . ?
C81 C80 C79 120.0(2) . . ?
C91 C80 C79 121.4(2) . . ?
C80 C81 C94 118.5(2) . . ?
C80 C81 C82 120.15(19) . . ?
C94 C81 C82 121.3(2) . . ?
C83 C82 C77 118.2(2) . . ?
C83 C82 C81 121.6(2) . . ?
C77 C82 C81 120.1(2) . . ?
C84 C83 C82 121.7(2) . . ?
C84 C83 H83 119.1 . . ?
C82 C83 H83 119.1 . . ?
C83 C84 C85 120.0(2) . . ?
C83 C84 H84 120.0 . . ?
C85 C84 H84 120.0 . . ?
C86 C85 C84 119.7(2) . . ?
C86 C85 H85 120.1 . . ?
C84 C85 H85 120.1 . . ?
C85 C86 C77 121.7(2) . . ?
C85 C86 H86 119.1 . . ?
C77 C86 H86 119.1 . . ?
C88 C87 C78 121.3(2) . . ?
C88 C87 H87 119.3 . . ?
C78 C87 H87 119.3 . . ?
C87 C88 C89 119.8(2) . . ?
C87 C88 H88 120.1 . . ?
C89 C88 H88 120.1 . . ?
C90 C89 C88 119.8(2) . . ?
C90 C89 H89 120.1 . . ?
C88 C89 H89 120.1 . . ?
C89 C90 C79 121.9(2) . . ?
C89 C90 H90 119.1 . . ?
C79 C90 H90 119.1 . . ?
C92 C91 C80 121.6(2) . . ?
C92 C91 H91 119.2 . . ?
C80 C91 H91 119.2 . . ?
C91 C92 C93 119.7(2) . . ?
C91 C92 H92 120.1 . . ?
C93 C92 H92 120.1 . . ?
C94 C93 C92 120.1(2) . . ?
C94 C93 H93 120.0 . . ?
C92 C93 H93 120.0 . . ?
C93 C94 C81 121.5(2) . . ?
C93 C94 H94 119.3 . . ?
C81 C94 H94 119.3 . . ?
C82A C77A C86A 119.1(8) . . ?
C82A C77A C78A 118.6(8) . . ?
C86A C77A C78A 122.2(8) . . ?
C79A C78A C87A 118.0(5) . . ?
C79A C78A C77A 121.0(7) . . ?
C87A C78A C77A 121.0(6) . . ?
C78A C79A C90A 118.3(6) . . ?
C78A C79A C80A 119.5(5) . . ?
C90A C79A C80A 122.2(6) . . ?
C91A C80A C81A 118.9(7) . . ?
C91A C80A C79A 121.3(6) . . ?
C81A C80A C79A 119.8(4) . . ?
C94A C81A C80A 117.4(6) . . ?
C94A C81A C82A 123.3(7) . . ?
C80A C81A C82A 119.2(6) . . ?
C77A C82A C83A 117.5(8) . . ?
C77A C82A C81A 121.4(8) . . ?
C83A C82A C81A 120.9(8) . . ?
C84A C83A C82A 122.8(11) . . ?
C84A C83A H83A 118.6 . . ?
C82A C83A H83A 118.6 . . ?
C83A C84A C85A 120.8(11) . . ?
C83A C84A H84A 119.6 . . ?
C85A C84A H84A 119.6 . . ?
C84A C85A C86A 118.0(11) . . ?
C84A C85A H85A 121.0 . . ?
C86A C85A H85A 121.0 . . ?
C85A C86A C77A 121.5(10) . . ?
C85A C86A H86A 119.3 . . ?
C77A C86A H86A 119.3 . . ?
C88A C87A C78A 123.5(6) . . ?
C88A C87A H87A 118.3 . . ?
C78A C87A H87A 118.3 . . ?
C87A C88A C89A 118.1(6) . . ?
C87A C88A H88A 121.0 . . ?
C89A C88A H88A 121.0 . . ?
C90A C89A C88A 120.4(6) . . ?
C90A C89A H89A 119.8 . . ?
C88A C89A H89A 119.8 . . ?
C89A C90A C79A 121.8(7) . . ?
C89A C90A H90A 119.1 . . ?
C79A C90A H90A 119.1 . . ?
C92A C91A C80A 121.6(7) . . ?
C92A C91A H91A 119.2 . . ?
C80A C91A H91A 119.2 . . ?
C91A C92A C93A 119.6(6) . . ?
C91A C92A H92A 120.2 . . ?
C93A C92A H92A 120.2 . . ?
C94A C93A C92A 119.1(7) . . ?
C94A C93A H93A 120.5 . . ?
C92A C93A H93A 120.5 . . ?
C93A C94A C81A 123.3(7) . . ?
C93A C94A H94A 118.3 . . ?
C81A C94A H94A 118.3 . . ?
C86B C77B C82B 119.8(14) . . ?
C86B C77B C78B 119.2(14) . . ?
C82B C77B C78B 120.9(13) . . ?
C79B C78B C87B 120.3(12) . . ?
C79B C78B C77B 119.2(11) . . ?
C87B C78B C77B 120.6(11) . . ?
C78B C79B C90B 117.3(11) . . ?
C78B C79B C80B 120.1(9) . . ?
C90B C79B C80B 122.6(9) . . ?
C81B C80B C91B 118.5(10) . . ?
C81B C80B C79B 120.8(8) . . ?
C91B C80B C79B 120.7(10) . . ?
C94B C81B C80B 119.0(9) . . ?
C94B C81B C82B 122.6(10) . . ?
C80B C81B C82B 118.4(10) . . ?
C77B C82B C83B 118.4(13) . . ?
C77B C82B C81B 120.5(12) . . ?
C83B C82B C81B 121.1(12) . . ?
C84B C83B C82B 120.8(17) . . ?
C84B C83B H83B 119.6 . . ?
C82B C83B H83B 119.6 . . ?
C83B C84B C85B 119.5(17) . . ?
C83B C84B H84B 120.3 . . ?
C85B C84B H84B 120.3 . . ?
C86B C85B C84B 120.4(16) . . ?
C86B C85B H85B 119.8 . . ?
C84B C85B H85B 119.8 . . ?
C85B C86B C77B 120.6(17) . . ?
C85B C86B H86B 119.7 . . ?
C77B C86B H86B 119.7 . . ?
C88B C87B C78B 122.1(12) . . ?
C88B C87B H87B 118.9 . . ?
C78B C87B H87B 118.9 . . ?
C87B C88B C89B 118.0(11) . . ?
C87B C88B H88B 121.0 . . ?
C89B C88B H88B 121.0 . . ?
C90B C89B C88B 120.9(12) . . ?
C90B C89B H89B 119.5 . . ?
C88B C89B H89B 119.5 . . ?
C89B C90B C79B 121.3(10) . . ?
C89B C90B H90B 119.3 . . ?
C79B C90B H90B 119.3 . . ?
C92B C91B C80B 119.6(10) . . ?
C92B C91B H91B 120.2 . . ?
C80B C91B H91B 120.2 . . ?
C91B C92B C93B 121.0(12) . . ?
C91B C92B H92B 119.5 . . ?
C93B C92B H92B 119.5 . . ?
C94B C93B C92B 118.6(10) . . ?
C94B C93B H93B 120.7 . . ?
C92B C93B H93B 120.7 . . ?
C93B C94B C81B 122.8(10) . . ?
C93B C94B H94B 118.6 . . ?
C81B C94B H94B 118.6 . . ?
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
N1 C20 1.396(2) . ?
N1 C1 1.409(2) . ?
N1 C25 1.446(2) . ?
N2 C10 1.396(3) . ?
N2 C11 1.415(3) . ?
N2 C51 1.449(3) . ?
O1 C1 1.214(3) . ?
O2 C10 1.224(3) . ?
O3 C11 1.209(2) . ?
O4 C20 1.219(2) . ?
C1 C2 1.474(3) . ?
C2 C3 1.378(3) . ?
C2 C21 1.411(3) . ?
C3 C4 1.394(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(3) . ?
C4 H4 0.9500 . ?
C5 C22 1.429(3) . ?
C5 C6 1.468(3) . ?
C6 C7 1.390(3) . ?
C6 C23 1.427(3) . ?
C7 C8 1.392(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.380(3) . ?
C8 H8 0.9500 . ?
C9 C24 1.414(3) . ?
C9 C10 1.473(3) . ?
C11 C12 1.480(3) . ?
C12 C13 1.376(3) . ?
C12 C24 1.412(3) . ?
C13 C14 1.393(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.384(3) . ?
C14 H14 0.9500 . ?
C15 C23 1.430(3) . ?
C15 C16 1.471(3) . ?
C16 C17 1.389(3) . ?
C16 C22 1.428(3) . ?
C17 C18 1.393(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.380(3) . ?
C18 H18 0.9500 . ?
C19 C21 1.418(3) . ?
C19 C20 1.477(3) . ?
C21 C22 1.419(3) . ?
C23 C24 1.422(3) . ?
C25 C26 1.391(3) . ?
C25 C30 1.402(3) . ?
C26 C27 1.400(3) . ?
C26 C31 1.494(3) . ?
C27 C28 1.390(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.382(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.394(3) . ?
C29 H29 0.9500 . ?
C30 C41 1.491(3) . ?
C31 C32 1.395(3) . ?
C31 C36 1.395(3) . ?
C32 C33 1.388(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.400(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.395(3) . ?
C34 C37A 1.530(11) . ?
C34 C37B 1.554(15) . ?
C35 C36 1.397(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37A C39A 1.512(11) . ?
C37A C40A 1.518(11) . ?
C37A C38A 1.519(11) . ?
C38A H38A 0.9800 . ?
C38A H38B 0.9800 . ?
C38A H38C 0.9800 . ?
C39A H39A 0.9800 . ?
C39A H39B 0.9800 . ?
C39A H39C 0.9800 . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
C37B C39B 1.527(15) . ?
C37B C38B 1.531(15) . ?
C37B C40B 1.534(15) . ?
C38B H38D 0.9800 . ?
C38B H38E 0.9800 . ?
C38B H38F 0.9800 . ?
C39B H39D 0.9800 . ?
C39B H39E 0.9800 . ?
C39B H39F 0.9800 . ?
C40B H40D 0.9800 . ?
C40B H40E 0.9800 . ?
C40B H40F 0.9800 . ?
C41 C42 1.385(3) . ?
C41 C46 1.387(3) . ?
C42 C43 1.389(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.383(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.386(3) . ?
C44 C47 1.542(3) . ?
C45 C46 1.396(3) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C49 1.522(4) . ?
C47 C50 1.530(4) . ?
C47 C48 1.537(4) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.396(3) . ?
C51 C56 1.398(3) . ?
C52 C53 1.403(4) . ?
C52 C57A 1.451(8) . ?
C52 C57B 1.636(13) . ?
C53 C54 1.385(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.366(5) . ?
C54 H54 0.9500 . ?
C55 C56 1.394(3) . ?
C55 H55 0.9500 . ?
C56 C67 1.490(3) . ?
C57A C58A 1.380(9) . ?
C57A C62A 1.387(9) . ?
C58A C59A 1.392(10) . ?
C58A H58A 0.9500 . ?
C59A C60A 1.392(8) . ?
C59A H59A 0.9500 . ?
C60A C61A 1.397(5) . ?
C60A C63A 1.532(7) . ?
C61A C62A 1.383(5) . ?
C61A H61A 0.9500 . ?
C62A H62A 0.9500 . ?
C63A C66A 1.518(7) . ?
C63A C65A 1.524(6) . ?
C63A C64A 1.554(8) . ?
C64A H64A 0.9800 . ?
C64A H64B 0.9800 . ?
C64A H64C 0.9800 . ?
C65A H65A 0.9800 . ?
C65A H65B 0.9800 . ?
C65A H65C 0.9800 . ?
C66A H66A 0.9800 . ?
C66A H66B 0.9800 . ?
C66A H66C 0.9800 . ?
C57B C62B 1.415(15) . ?
C57B C58B 1.423(16) . ?
C58B C59B 1.396(17) . ?
C58B H58B 0.9500 . ?
C59B C60B 1.367(17) . ?
C59B H59B 0.9500 . ?
C60B C61B 1.367(13) . ?
C60B C63B 1.543(13) . ?
C61B C62B 1.397(11) . ?
C61B H61B 0.9500 . ?
C62B H62B 0.9500 . ?
C63B C66B 1.448(19) . ?
C63B C65B 1.538(15) . ?
C63B C64B 1.558(16) . ?
C64B H64D 0.9800 . ?
C64B H64E 0.9800 . ?
C64B H64F 0.9800 . ?
C65B H65D 0.9800 . ?
C65B H65E 0.9800 . ?
C65B H65F 0.9800 . ?
C66B H66D 0.9800 . ?
C66B H66E 0.9800 . ?
C66B H66F 0.9800 . ?
C67 C68 1.388(3) . ?
C67 C72 1.398(3) . ?
C68 C69 1.391(4) . ?
C68 H68 0.9500 . ?
C69 C70 1.388(3) . ?
C69 H69 0.9500 . ?
C70 C71 1.388(4) . ?
C70 C73 1.537(3) . ?
C71 C72 1.390(4) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 C75 1.531(4) . ?
C73 C74 1.531(4) . ?
C73 C76 1.532(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 C86 1.404(3) . ?
C77 C82 1.419(3) . ?
C77 C78 1.466(3) . ?
C78 C79 1.408(3) . ?
C78 C87 1.417(3) . ?
C79 C90 1.410(3) . ?
C79 C80 1.468(3) . ?
C80 C81 1.408(3) . ?
C80 C91 1.413(3) . ?
C81 C94 1.419(3) . ?
C81 C82 1.461(3) . ?
C82 C83 1.407(3) . ?
C83 C84 1.373(4) . ?
C83 H83 0.9500 . ?
C84 C85 1.389(3) . ?
C84 H84 0.9500 . ?
C85 C86 1.374(3) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C87 C88 1.377(3) . ?
C87 H87 0.9500 . ?
C88 C89 1.390(4) . ?
C88 H88 0.9500 . ?
C89 C90 1.374(3) . ?
C89 H89 0.9500 . ?
C90 H90 0.9500 . ?
C91 C92 1.373(3) . ?
C91 H91 0.9500 . ?
C92 C93 1.395(4) . ?
C92 H92 0.9500 . ?
C93 C94 1.367(4) . ?
C93 H93 0.9500 . ?
C94 H94 0.9500 . ?
C77A C82A 1.401(10) . ?
C77A C86A 1.420(10) . ?
C77A C78A 1.462(9) . ?
C78A C79A 1.406(8) . ?
C78A C87A 1.409(8) . ?
C79A C90A 1.419(9) . ?
C79A C80A 1.462(8) . ?
C80A C91A 1.421(7) . ?
C80A C81A 1.421(9) . ?
C81A C94A 1.405(7) . ?
C81A C82A 1.454(10) . ?
C82A C83A 1.402(10) . ?
C83A C84A 1.361(11) . ?
C83A H83A 0.9500 . ?
C84A C85A 1.387(13) . ?
C84A H84A 0.9500 . ?
C85A C86A 1.393(10) . ?
C85A H85A 0.9500 . ?
C86A H86A 0.9500 . ?
C87A C88A 1.374(8) . ?
C87A H87A 0.9500 . ?
C88A C89A 1.399(8) . ?
C88A H88A 0.9500 . ?
C89A C90A 1.375(10) . ?
C89A H89A 0.9500 . ?
C90A H90A 0.9500 . ?
C91A C92A 1.383(9) . ?
C91A H91A 0.9500 . ?
C92A C93A 1.401(13) . ?
C92A H92A 0.9500 . ?
C93A C94A 1.381(11) . ?
C93A H93A 0.9500 . ?
C94A H94A 0.9500 . ?
C77B C86B 1.392(16) . ?
C77B C82B 1.396(15) . ?
C77B C78B 1.454(15) . ?
C78B C79B 1.390(14) . ?
C78B C87B 1.416(13) . ?
C79B C90B 1.422(11) . ?
C79B C80B 1.458(12) . ?
C80B C81B 1.409(12) . ?
C80B C91B 1.452(12) . ?
C81B C94B 1.388(12) . ?
C81B C82B 1.451(13) . ?
C82B C83B 1.403(14) . ?
C83B C84B 1.372(15) . ?
C83B H83B 0.9500 . ?
C84B C85B 1.392(16) . ?
C84B H84B 0.9500 . ?
C85B C86B 1.355(16) . ?
C85B H85B 0.9500 . ?
C86B H86B 0.9500 . ?
C87B C88B 1.368(13) . ?
C87B H87B 0.9500 . ?
C88B C89B 1.402(16) . ?
C88B H88B 0.9500 . ?
C89B C90B 1.385(14) . ?
C89B H89B 0.9500 . ?
C90B H90B 0.9500 . ?
C91B C92B 1.371(18) . ?
C91B H91B 0.9500 . ?
C92B C93B 1.406(15) . ?
C92B H92B 0.9500 . ?
C93B C94B 1.373(10) . ?
C93B H93B 0.9500 . ?
C94B H94B 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C20 N1 C1 O1 -173.61(18) . . . . ?
C25 N1 C1 O1 6.4(3) . . . . ?
C20 N1 C1 C2 6.2(3) . . . . ?
C25 N1 C1 C2 -173.82(16) . . . . ?
O1 C1 C2 C3 -10.2(3) . . . . ?
N1 C1 C2 C3 170.02(18) . . . . ?
O1 C1 C2 C21 168.52(18) . . . . ?
N1 C1 C2 C21 -11.3(3) . . . . ?
C21 C2 C3 C4 -3.8(3) . . . . ?
C1 C2 C3 C4 174.94(19) . . . . ?
C2 C3 C4 C5 -1.0(3) . . . . ?
C3 C4 C5 C22 3.6(3) . . . . ?
C3 C4 C5 C6 -177.32(19) . . . . ?
C4 C5 C6 C7 0.0(3) . . . . ?
C22 C5 C6 C7 179.03(18) . . . . ?
C4 C5 C6 C23 179.67(18) . . . . ?
C22 C5 C6 C23 -1.3(3) . . . . ?
C23 C6 C7 C8 -0.9(3) . . . . ?
C5 C6 C7 C8 178.75(19) . . . . ?
C6 C7 C8 C9 0.1(3) . . . . ?
C7 C8 C9 C24 0.8(3) . . . . ?
C7 C8 C9 C10 -179.6(2) . . . . ?
C11 N2 C10 O2 -175.0(2) . . . . ?
C51 N2 C10 O2 -8.6(3) . . . . ?
C11 N2 C10 C9 3.1(3) . . . . ?
C51 N2 C10 C9 169.56(18) . . . . ?
C8 C9 C10 O2 -0.8(3) . . . . ?
C24 C9 C10 O2 178.8(2) . . . . ?
C8 C9 C10 N2 -178.89(19) . . . . ?
C24 C9 C10 N2 0.7(3) . . . . ?
C10 N2 C11 O3 171.80(19) . . . . ?
C51 N2 C11 O3 5.1(3) . . . . ?
C10 N2 C11 C12 -6.7(3) . . . . ?
C51 N2 C11 C12 -173.36(16) . . . . ?
O3 C11 C12 C13 7.1(3) . . . . ?
N2 C11 C12 C13 -174.45(17) . . . . ?
O3 C11 C12 C24 -171.80(18) . . . . ?
N2 C11 C12 C24 6.6(3) . . . . ?
C24 C12 C13 C14 2.0(3) . . . . ?
C11 C12 C13 C14 -176.89(18) . . . . ?
C12 C13 C14 C15 0.2(3) . . . . ?
C13 C14 C15 C23 -2.2(3) . . . . ?
C13 C14 C15 C16 178.60(18) . . . . ?
C14 C15 C16 C17 -4.5(3) . . . . ?
C23 C15 C16 C17 176.31(17) . . . . ?
C14 C15 C16 C22 175.81(18) . . . . ?
C23 C15 C16 C22 -3.4(3) . . . . ?
C22 C16 C17 C18 -0.8(3) . . . . ?
C15 C16 C17 C18 179.49(17) . . . . ?
C16 C17 C18 C19 -1.5(3) . . . . ?
C17 C18 C19 C21 1.4(3) . . . . ?
C17 C18 C19 C20 -179.51(17) . . . . ?
C1 N1 C20 O4 -178.87(18) . . . . ?
C25 N1 C20 O4 1.2(3) . . . . ?
C1 N1 C20 C19 2.4(3) . . . . ?
C25 N1 C20 C19 -177.55(15) . . . . ?
C18 C19 C20 O4 -4.3(3) . . . . ?
C21 C19 C20 O4 174.84(18) . . . . ?
C18 C19 C20 N1 174.39(17) . . . . ?
C21 C19 C20 N1 -6.5(3) . . . . ?
C3 C2 C21 C19 -173.71(18) . . . . ?
C1 C2 C21 C19 7.6(3) . . . . ?
C3 C2 C21 C22 5.8(3) . . . . ?
C1 C2 C21 C22 -172.89(17) . . . . ?
C18 C19 C21 C2 -179.38(17) . . . . ?
C20 C19 C21 C2 1.5(3) . . . . ?
C18 C19 C21 C22 1.1(3) . . . . ?
C20 C19 C21 C22 -178.00(16) . . . . ?
C2 C21 C22 C16 177.09(17) . . . . ?
C19 C21 C22 C16 -3.4(3) . . . . ?
C2 C21 C22 C5 -3.1(3) . . . . ?
C19 C21 C22 C5 176.40(16) . . . . ?
C17 C16 C22 C21 3.2(3) . . . . ?
C15 C16 C22 C21 -177.05(16) . . . . ?
C17 C16 C22 C5 -176.59(17) . . . . ?
C15 C16 C22 C5 3.1(3) . . . . ?
C4 C5 C22 C21 -1.5(3) . . . . ?
C6 C5 C22 C21 179.41(16) . . . . ?
C4 C5 C22 C16 178.27(18) . . . . ?
C6 C5 C22 C16 -0.8(3) . . . . ?
C7 C6 C23 C24 0.9(3) . . . . ?
C5 C6 C23 C24 -178.82(16) . . . . ?
C7 C6 C23 C15 -179.35(17) . . . . ?
C5 C6 C23 C15 1.0(3) . . . . ?
C14 C15 C23 C24 1.9(3) . . . . ?
C16 C15 C23 C24 -178.83(15) . . . . ?
C14 C15 C23 C6 -177.87(17) . . . . ?
C16 C15 C23 C6 1.4(3) . . . . ?
C13 C12 C24 C9 177.79(17) . . . . ?
C11 C12 C24 C9 -3.3(3) . . . . ?
C13 C12 C24 C23 -2.2(3) . . . . ?
C11 C12 C24 C23 176.69(16) . . . . ?
C8 C9 C24 C12 179.13(18) . . . . ?
C10 C9 C24 C12 -0.5(3) . . . . ?
C8 C9 C24 C23 -0.9(3) . . . . ?
C10 C9 C24 C23 179.52(17) . . . . ?
C6 C23 C24 C12 -179.98(17) . . . . ?
C15 C23 C24 C12 0.2(3) . . . . ?
C6 C23 C24 C9 0.0(3) . . . . ?
C15 C23 C24 C9 -179.78(16) . . . . ?
C20 N1 C25 C26 -84.0(2) . . . . ?
C1 N1 C25 C26 96.1(2) . . . . ?
C20 N1 C25 C30 99.8(2) . . . . ?
C1 N1 C25 C30 -80.2(2) . . . . ?
C30 C25 C26 C27 2.1(3) . . . . ?
N1 C25 C26 C27 -174.06(17) . . . . ?
C30 C25 C26 C31 -176.01(18) . . . . ?
N1 C25 C26 C31 7.9(3) . . . . ?
C25 C26 C27 C28 0.4(3) . . . . ?
C31 C26 C27 C28 178.56(18) . . . . ?
C26 C27 C28 C29 -1.9(3) . . . . ?
C27 C28 C29 C30 1.1(3) . . . . ?
C28 C29 C30 C25 1.3(3) . . . . ?
C28 C29 C30 C41 -176.77(19) . . . . ?
C26 C25 C30 C29 -2.9(3) . . . . ?
N1 C25 C30 C29 173.24(17) . . . . ?
C26 C25 C30 C41 175.10(19) . . . . ?
N1 C25 C30 C41 -8.8(3) . . . . ?
C25 C26 C31 C32 115.6(2) . . . . ?
C27 C26 C31 C32 -62.5(2) . . . . ?
C25 C26 C31 C36 -70.3(3) . . . . ?
C27 C26 C31 C36 111.6(2) . . . . ?
C36 C31 C32 C33 -1.1(3) . . . . ?
C26 C31 C32 C33 173.30(18) . . . . ?
C31 C32 C33 C34 -0.9(3) . . . . ?
C32 C33 C34 C35 2.0(3) . . . . ?
C32 C33 C34 C37A -173.2(5) . . . . ?
C32 C33 C34 C37B 179.0(7) . . . . ?
C33 C34 C35 C36 -1.3(3) . . . . ?
C37A C34 C35 C36 173.6(5) . . . . ?
C37B C34 C35 C36 -178.4(7) . . . . ?
C32 C31 C36 C35 1.8(3) . . . . ?
C26 C31 C36 C35 -172.37(17) . . . . ?
C34 C35 C36 C31 -0.6(3) . . . . ?
C35 C34 C37A C39A 3.2(9) . . . . ?
C33 C34 C37A C39A 178.1(5) . . . . ?
C35 C34 C37A C40A -118.8(7) . . . . ?
C33 C34 C37A C40A 56.0(8) . . . . ?
C35 C34 C37A C38A 121.0(6) . . . . ?
C33 C34 C37A C38A -64.1(8) . . . . ?
C35 C34 C37B C39B -66.3(11) . . . . ?
C33 C34 C37B C39B 116.9(8) . . . . ?
C35 C34 C37B C38B 173.1(6) . . . . ?
C33 C34 C37B C38B -3.7(13) . . . . ?
C35 C34 C37B C40B 54.3(11) . . . . ?
C33 C34 C37B C40B -122.5(8) . . . . ?
C29 C30 C41 C42 -62.3(3) . . . . ?
C25 C30 C41 C42 119.7(2) . . . . ?
C29 C30 C41 C46 111.8(2) . . . . ?
C25 C30 C41 C46 -66.2(3) . . . . ?
C46 C41 C42 C43 1.7(4) . . . . ?
C30 C41 C42 C43 176.0(2) . . . . ?
C41 C42 C43 C44 0.0(5) . . . . ?
C42 C43 C44 C45 -2.0(4) . . . . ?
C42 C43 C44 C47 -179.3(3) . . . . ?
C43 C44 C45 C46 2.3(3) . . . . ?
C47 C44 C45 C46 179.5(2) . . . . ?
C42 C41 C46 C45 -1.4(3) . . . . ?
C30 C41 C46 C45 -175.8(2) . . . . ?
C44 C45 C46 C41 -0.6(3) . . . . ?
C43 C44 C47 C49 -55.9(3) . . . . ?
C45 C44 C47 C49 127.0(3) . . . . ?
C43 C44 C47 C50 -176.8(2) . . . . ?
C45 C44 C47 C50 6.1(3) . . . . ?
C43 C44 C47 C48 64.0(3) . . . . ?
C45 C44 C47 C48 -113.2(3) . . . . ?
C10 N2 C51 C52 90.3(2) . . . . ?
C11 N2 C51 C52 -102.0(2) . . . . ?
C10 N2 C51 C56 -92.7(2) . . . . ?
C11 N2 C51 C56 75.0(2) . . . . ?
C56 C51 C52 C53 0.5(3) . . . . ?
N2 C51 C52 C53 177.4(2) . . . . ?
C56 C51 C52 C57A 176.6(4) . . . . ?
N2 C51 C52 C57A -6.6(5) . . . . ?
C56 C51 C52 C57B -171.1(6) . . . . ?
N2 C51 C52 C57B 5.7(6) . . . . ?
C51 C52 C53 C54 -0.3(4) . . . . ?
C57A C52 C53 C54 -176.9(4) . . . . ?
C57B C52 C53 C54 170.8(6) . . . . ?
C52 C53 C54 C55 -0.2(5) . . . . ?
C53 C54 C55 C56 0.4(5) . . . . ?
C54 C55 C56 C51 -0.2(4) . . . . ?
C54 C55 C56 C67 -178.9(3) . . . . ?
C52 C51 C56 C55 -0.3(3) . . . . ?
N2 C51 C56 C55 -177.2(2) . . . . ?
C52 C51 C56 C67 178.3(2) . . . . ?
N2 C51 C56 C67 1.4(3) . . . . ?
C51 C52 C57A C58A -55.2(8) . . . . ?
C53 C52 C57A C58A 120.9(7) . . . . ?
C51 C52 C57A C62A 128.2(5) . . . . ?
C53 C52 C57A C62A -55.6(6) . . . . ?
C62A C57A C58A C59A 0.3(12) . . . . ?
C52 C57A C58A C59A -176.1(7) . . . . ?
C57A C58A C59A C60A -3.2(14) . . . . ?
C58A C59A C60A C61A 4.4(13) . . . . ?
C58A C59A C60A C63A -178.4(7) . . . . ?
C59A C60A C61A C62A -2.8(8) . . . . ?
C63A C60A C61A C62A 179.8(4) . . . . ?
C60A C61A C62A C57A 0.1(6) . . . . ?
C58A C57A C62A C61A 1.2(9) . . . . ?
C52 C57A C62A C61A 177.8(4) . . . . ?
C59A C60A C63A C66A -109.2(8) . . . . ?
C61A C60A C63A C66A 68.0(6) . . . . ?
C59A C60A C63A C65A 13.0(9) . . . . ?
C61A C60A C63A C65A -169.8(5) . . . . ?
C59A C60A C63A C64A 132.0(8) . . . . ?
C61A C60A C63A C64A -50.8(6) . . . . ?
C51 C52 C57B C62B 91.7(19) . . . . ?
C53 C52 C57B C62B -79.3(18) . . . . ?
C51 C52 C57B C58B -98.9(15) . . . . ?
C53 C52 C57B C58B 90.1(16) . . . . ?
C62B C57B C58B C59B 2(3) . . . . ?
C52 C57B C58B C59B -169.0(16) . . . . ?
C57B C58B C59B C60B 1(3) . . . . ?
C58B C59B C60B C61B -4(3) . . . . ?
C58B C59B C60B C63B 177.6(17) . . . . ?
C59B C60B C61B C62B 4(2) . . . . ?
C63B C60B C61B C62B -178.2(12) . . . . ?
C60B C61B C62B C57B 0(2) . . . . ?
C58B C57B C62B C61B -3(2) . . . . ?
C52 C57B C62B C61B 167.1(13) . . . . ?
C61B C60B C63B C66B 117.9(16) . . . . ?
C59B C60B C63B C66B -64(2) . . . . ?
C61B C60B C63B C65B -123.5(13) . . . . ?
C59B C60B C63B C65B 55(2) . . . . ?
C61B C60B C63B C64B -7(2) . . . . ?
C59B C60B C63B C64B 171.0(19) . . . . ?
C55 C56 C67 C68 61.6(3) . . . . ?
C51 C56 C67 C68 -117.0(3) . . . . ?
C55 C56 C67 C72 -116.0(3) . . . . ?
C51 C56 C67 C72 65.4(3) . . . . ?
C72 C67 C68 C69 1.8(3) . . . . ?
C56 C67 C68 C69 -175.9(2) . . . . ?
C67 C68 C69 C70 0.0(4) . . . . ?
C68 C69 C70 C71 -1.9(4) . . . . ?
C68 C69 C70 C73 173.8(2) . . . . ?
C69 C70 C71 C72 1.9(4) . . . . ?
C73 C70 C71 C72 -173.8(2) . . . . ?
C70 C71 C72 C67 -0.1(4) . . . . ?
C68 C67 C72 C71 -1.8(4) . . . . ?
C56 C67 C72 C71 175.9(2) . . . . ?
C71 C70 C73 C75 -158.6(3) . . . . ?
C69 C70 C73 C75 25.9(3) . . . . ?
C71 C70 C73 C74 82.3(3) . . . . ?
C69 C70 C73 C74 -93.2(3) . . . . ?
C71 C70 C73 C76 -36.4(4) . . . . ?
C69 C70 C73 C76 148.2(3) . . . . ?
C86 C77 C78 C79 -176.0(2) . . . . ?
C82 C77 C78 C79 1.9(3) . . . . ?
C86 C77 C78 C87 3.4(3) . . . . ?
C82 C77 C78 C87 -178.72(19) . . . . ?
C87 C78 C79 C90 -0.3(3) . . . . ?
C77 C78 C79 C90 179.05(18) . . . . ?
C87 C78 C79 C80 -179.16(18) . . . . ?
C77 C78 C79 C80 0.2(3) . . . . ?
C78 C79 C80 C81 -2.2(3) . . . . ?
C90 C79 C80 C81 179.1(2) . . . . ?
C78 C79 C80 C91 176.66(18) . . . . ?
C90 C79 C80 C91 -2.1(3) . . . . ?
C91 C80 C81 C94 0.6(3) . . . . ?
C79 C80 C81 C94 179.42(19) . . . . ?
C91 C80 C81 C82 -176.89(18) . . . . ?
C79 C80 C81 C82 2.0(3) . . . . ?
C86 C77 C82 C83 -0.8(3) . . . . ?
C78 C77 C82 C83 -178.83(19) . . . . ?
C86 C77 C82 C81 175.88(19) . . . . ?
C78 C77 C82 C81 -2.1(3) . . . . ?
C80 C81 C82 C83 176.79(19) . . . . ?
C94 C81 C82 C83 -0.6(3) . . . . ?
C80 C81 C82 C77 0.2(3) . . . . ?
C94 C81 C82 C77 -177.20(19) . . . . ?
C77 C82 C83 C84 0.7(3) . . . . ?
C81 C82 C83 C84 -176.0(2) . . . . ?
C82 C83 C84 C85 0.0(4) . . . . ?
C83 C84 C85 C86 -0.5(4) . . . . ?
C84 C85 C86 C77 0.3(4) . . . . ?
C82 C77 C86 C85 0.4(3) . . . . ?
C78 C77 C86 C85 178.3(2) . . . . ?
C79 C78 C87 C88 -0.1(3) . . . . ?
C77 C78 C87 C88 -179.5(2) . . . . ?
C78 C87 C88 C89 0.5(3) . . . . ?
C87 C88 C89 C90 -0.6(4) . . . . ?
C88 C89 C90 C79 0.1(3) . . . . ?
C78 C79 C90 C89 0.3(3) . . . . ?
C80 C79 C90 C89 179.1(2) . . . . ?
C81 C80 C91 C92 -0.1(3) . . . . ?
C79 C80 C91 C92 -178.90(19) . . . . ?
C80 C91 C92 C93 -0.3(3) . . . . ?
C91 C92 C93 C94 0.2(4) . . . . ?
C92 C93 C94 C81 0.4(4) . . . . ?
C80 C81 C94 C93 -0.7(3) . . . . ?
C82 C81 C94 C93 176.7(2) . . . . ?
C82A C77A C78A C79A -5(2) . . . . ?
C86A C77A C78A C79A 177.3(14) . . . . ?
C82A C77A C78A C87A 175.3(14) . . . . ?
C86A C77A C78A C87A -2(2) . . . . ?
C87A C78A C79A C90A -0.2(11) . . . . ?
C77A C78A C79A C90A -179.6(12) . . . . ?
C87A C78A C79A C80A 179.1(7) . . . . ?
C77A C78A C79A C80A -0.3(14) . . . . ?
C78A C79A C80A C91A -174.2(6) . . . . ?
C90A C79A C80A C91A 5.1(9) . . . . ?
C78A C79A C80A C81A 4.9(8) . . . . ?
C90A C79A C80A C81A -175.9(6) . . . . ?
C91A C80A C81A C94A -1.9(7) . . . . ?
C79A C80A C81A C94A 179.0(5) . . . . ?
C91A C80A C81A C82A 175.2(9) . . . . ?
C79A C80A C81A C82A -3.9(11) . . . . ?
C86A C77A C82A C83A 0(3) . . . . ?
C78A C77A C82A C83A -177.3(15) . . . . ?
C86A C77A C82A C81A -176.2(16) . . . . ?
C78A C77A C82A C81A 6(3) . . . . ?
C94A C81A C82A C77A 175.1(14) . . . . ?
C80A C81A C82A C77A -2(2) . . . . ?
C94A C81A C82A C83A -1.1(19) . . . . ?
C80A C81A C82A C83A -178.0(11) . . . . ?
C77A C82A C83A C84A -1(3) . . . . ?
C81A C82A C83A C84A 175(2) . . . . ?
C82A C83A C84A C85A -2(3) . . . . ?
C83A C84A C85A C86A 5(3) . . . . ?
C84A C85A C86A C77A -6(3) . . . . ?
C82A C77A C86A C85A 3(3) . . . . ?
C78A C77A C86A C85A -179.2(16) . . . . ?
C79A C78A C87A C88A 0.9(12) . . . . ?
C77A C78A C87A C88A -179.7(12) . . . . ?
C78A C87A C88A C89A -0.9(11) . . . . ?
C87A C88A C89A C90A 0.1(9) . . . . ?
C88A C89A C90A C79A 0.5(12) . . . . ?
C78A C79A C90A C89A -0.5(12) . . . . ?
C80A C79A C90A C89A -179.8(7) . . . . ?
C81A C80A C91A C92A 0.6(7) . . . . ?
C79A C80A C91A C92A 179.7(5) . . . . ?
C80A C91A C92A C93A 2.4(8) . . . . ?
C91A C92A C93A C94A -3.9(11) . . . . ?
C92A C93A C94A C81A 2.7(11) . . . . ?
C80A C81A C94A C93A 0.3(9) . . . . ?
C82A C81A C94A C93A -176.7(11) . . . . ?
C86B C77B C78B C79B 175(2) . . . . ?
C82B C77B C78B C79B -1(4) . . . . ?
C86B C77B C78B C87B -5(4) . . . . ?
C82B C77B C78B C87B 179(2) . . . . ?
C87B C78B C79B C90B -1(2) . . . . ?
C77B C78B C79B C90B 178.9(19) . . . . ?
C87B C78B C79B C80B 177.7(12) . . . . ?
C77B C78B C79B C80B -2(2) . . . . ?
C78B C79B C80B C81B 5.3(15) . . . . ?
C90B C79B C80B C81B -176.0(8) . . . . ?
C78B C79B C80B C91B -173.3(10) . . . . ?
C90B C79B C80B C91B 5.4(12) . . . . ?
C91B C80B C81B C94B -3.1(13) . . . . ?
C79B C80B C81B C94B 178.2(8) . . . . ?
C91B C80B C81B C82B 173.9(13) . . . . ?
C79B C80B C81B C82B -4.8(18) . . . . ?
C86B C77B C82B C83B 3(4) . . . . ?
C78B C77B C82B C83B 179(3) . . . . ?
C86B C77B C82B C81B -174(3) . . . . ?
C78B C77B C82B C81B 1(4) . . . . ?
C94B C81B C82B C77B 178(2) . . . . ?
C80B C81B C82B C77B 1(3) . . . . ?
C94B C81B C82B C83B 0(3) . . . . ?
C80B C81B C82B C83B -176.4(18) . . . . ?
C77B C82B C83B C84B -2(4) . . . . ?
C81B C82B C83B C84B 176(3) . . . . ?
C82B C83B C84B C85B 4(5) . . . . ?
C83B C84B C85B C86B -7(5) . . . . ?
C84B C85B C86B C77B 9(5) . . . . ?
C82B C77B C86B C85B -7(5) . . . . ?
C78B C77B C86B C85B 177(3) . . . . ?
C79B C78B C87B C88B 0(2) . . . . ?
C77B C78B C87B C88B 180(2) . . . . ?
C78B C87B C88B C89B 2(2) . . . . ?
C87B C88B C89B C90B -2(2) . . . . ?
C88B C89B C90B C79B 1(2) . . . . ?
C78B C79B C90B C89B 0.8(17) . . . . ?
C80B C79B C90B C89B -178.0(12) . . . . ?
C81B C80B C91B C92B -0.4(15) . . . . ?
C79B C80B C91B C92B 178.3(12) . . . . ?
C80B C91B C92B C93B 6(2) . . . . ?
C91B C92B C93B C94B -9(2) . . . . ?
C92B C93B C94B C81B 5.3(17) . . . . ?
C80B C81B C94B C93B 0.6(14) . . . . ?
C82B C81B C94B C93B -176.2(14) . . . . ?
