#------------------------------------------------------------------------------
#$Date: 2022-04-28 00:55:24 +0300 (Thu, 28 Apr 2022) $
#$Revision: 274720 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/00/7130028.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_7130028
loop_
_publ_author_name
'Silber, Vincent'
'Kyritsakas, Nathalie'
'Jean, Marion'
'Vanthuyne, Nicolas'
'Ruppert, Romain'
_publ_section_title
;
 Synthesis of a helicene-fused porphyrin leading to a π-extended chiral
 chromophore
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC01475K
_journal_year                    2022
_chemical_formula_moiety         'C84 H80 N4 O2, solvent'
_chemical_formula_sum            'C84 H80 N4 O2 en lv so t'
_chemical_formula_weight         1177.52
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-03-07 deposited with the CCDC.	2022-04-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.347(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.2857(5)
_cell_length_b                   15.5135(6)
_cell_length_c                   35.8022(15)
_cell_measurement_reflns_used    9191
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      66.33
_cell_measurement_theta_min      2.48
_cell_volume                     7347.0(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            86405
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        66.731
_diffrn_reflns_theta_max         66.731
_diffrn_reflns_theta_min         2.479
_exptl_absorpt_coefficient_mu    0.485
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6091
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   none
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.065
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2512
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.268
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.217
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     859
_refine_ls_number_reflns         12979
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.217
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0649
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=exp[0.0801(sinθ/λ)²)]/[σ²(Fo²)+(0.1522P)²+0.0379P-0.0014+0.0292sinθ/λ] where P=(0.0193Fo²+0.9807Fc²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2214
_refine_ls_wR_factor_ref         0.2271
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10278
_reflns_number_total             12979
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc01475k2.cif
_cod_data_source_block           ea
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'none' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C84 H80 N4 O2, solvent'
_cod_database_code               7130028
_shelx_shelxl_version_number     2018/3
_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   0.918
_shelx_estimated_absorpt_t_max   0.953
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.62711(13) 0.59045(11) 0.62708(5) 0.0395(4) Uani 1 1 d . . . . .
H1 H 0.576059 0.610872 0.638359 0.047 Uiso 1 1 calc R U . . .
N2 N 0.44193(13) 0.52525(11) 0.65116(5) 0.0390(4) Uani 1 1 d . . . . .
N3 N 0.38237(13) 0.69514(11) 0.67677(5) 0.0419(4) Uani 1 1 d . . . . .
H3A H 0.435916 0.673284 0.667520 0.050 Uiso 1 1 calc R U . . .
N4 N 0.56656(13) 0.76215(11) 0.65214(5) 0.0408(4) Uani 1 1 d . . . . .
C1 C 0.70620(15) 0.63869(14) 0.61668(6) 0.0418(5) Uani 1 1 d . . . . .
C2 C 0.77215(16) 0.58014(15) 0.59993(6) 0.0469(5) Uani 1 1 d . . . . .
H2 H 0.833537 0.595087 0.589898 0.056 Uiso 1 1 calc R U . . .
C3 C 0.73237(16) 0.49998(15) 0.60079(6) 0.0455(5) Uani 1 1 d . . . . .
H3 H 0.761523 0.448887 0.591909 0.055 Uiso 1 1 calc R U . . .
C4 C 0.63889(16) 0.50555(13) 0.61738(6) 0.0401(4) Uani 1 1 d . . . . .
C5 C 0.56961(15) 0.43935(13) 0.62196(6) 0.0397(4) Uani 1 1 d . . . . .
C6 C 0.47657(15) 0.45026(13) 0.63642(6) 0.0391(4) Uani 1 1 d . . . . .
C7 C 0.39927(17) 0.38384(14) 0.63538(6) 0.0454(5) Uani 1 1 d . . . . .
H7 H 0.404704 0.326698 0.626245 0.055 Uiso 1 1 calc R U . . .
C8 C 0.31899(17) 0.41836(14) 0.64973(6) 0.0460(5) Uani 1 1 d . . . . .
H8 H 0.256514 0.390522 0.652649 0.055 Uiso 1 1 calc R U . . .
C9 C 0.34565(16) 0.50633(14) 0.65995(6) 0.0406(4) Uani 1 1 d . . . . .
C10 C 0.27954(15) 0.56219(14) 0.67626(6) 0.0418(5) Uani 1 1 d . . . . .
C11 C 0.29804(16) 0.64951(14) 0.68396(6) 0.0433(5) Uani 1 1 d . . . . .
C12 C 0.23089(17) 0.70886(15) 0.69898(7) 0.0496(5) Uani 1 1 d . . . . .
H12 H 0.166359 0.695306 0.706813 0.059 Uiso 1 1 calc R U . . .
C13 C 0.27401(17) 0.78742(16) 0.70026(7) 0.0497(5) Uani 1 1 d . . . . .
H13 H 0.245105 0.838755 0.709017 0.060 Uiso 1 1 calc R U . . .
C14 C 0.37071(16) 0.78027(14) 0.68618(6) 0.0423(5) Uani 1 1 d . . . . .
C15 C 0.43868(16) 0.84720(13) 0.68158(6) 0.0414(5) Uani 1 1 d . . . . .
C16 C 0.52995(16) 0.83790(13) 0.66541(6) 0.0400(4) Uani 1 1 d . . . . .
C17 C 0.59836(17) 0.90864(14) 0.65967(6) 0.0462(5) Uani 1 1 d . . . . .
H17 H 0.590260 0.967087 0.666720 0.055 Uiso 1 1 calc R U . . .
C18 C 0.67510(17) 0.87570(14) 0.64251(7) 0.0477(5) Uani 1 1 d . . . . .
H18 H 0.731551 0.906339 0.634832 0.057 Uiso 1 1 calc R U . . .
C19 C 0.65525(16) 0.78389(14) 0.63793(6) 0.0414(5) Uani 1 1 d . . . . .
C20 C 0.71995(16) 0.72719(14) 0.62087(6) 0.0417(5) Uani 1 1 d . . . . .
C21 C 0.59773(15) 0.34943(13) 0.61115(6) 0.0403(4) Uani 1 1 d . . . . .
C22 C 0.60910(17) 0.28742(14) 0.64001(6) 0.0451(5) Uani 1 1 d . . . . .
H22 H 0.606600 0.304418 0.665395 0.054 Uiso 1 1 calc R U . . .
C23 C 0.62376(18) 0.20258(15) 0.63137(7) 0.0500(5) Uani 1 1 d . . . . .
C24 C 0.63078(18) 0.17663(15) 0.59368(7) 0.0516(5) Uani 1 1 d . . . . .
C25 C 0.6343(2) 0.08681(17) 0.58494(9) 0.0652(7) Uani 1 1 d . . . . .
H25 H 0.645494 0.045410 0.604439 0.078 Uiso 1 1 calc R U . . .
C26 C 0.6216(2) 0.06126(18) 0.54869(9) 0.0713(8) Uani 1 1 d . . . . .
H26 H 0.617737 0.001374 0.543189 0.086 Uiso 1 1 calc R U . . .
C27 C 0.6139(2) 0.12112(19) 0.51865(8) 0.0633(7) Uani 1 1 d . . . . .
C28 C 0.5841(2) 0.0932(2) 0.48163(10) 0.0779(9) Uani 1 1 d . . . . .
H28 H 0.576429 0.033516 0.476215 0.093 Uiso 1 1 calc R U . . .
C29 C 0.5661(2) 0.1536(3) 0.45344(9) 0.0815(10) Uani 1 1 d . . . . .
H29 H 0.532113 0.136736 0.430061 0.098 Uiso 1 1 calc R U . . .
C30 C 0.59707(19) 0.2382(2) 0.45877(7) 0.0678(8) Uani 1 1 d . . . . .
C31 C 0.5850(2) 0.2980(3) 0.42882(8) 0.0806(10) Uani 1 1 d . . . . .
H31 H 0.548145 0.281603 0.405900 0.097 Uiso 1 1 calc R U . . .
C32 C 0.6248(3) 0.3777(3) 0.43229(8) 0.0853(11) Uani 1 1 d . . . . .
H32 H 0.608690 0.418916 0.413051 0.102 Uiso 1 1 calc R U . . .
C33 C 0.6906(2) 0.4011(2) 0.46431(7) 0.0655(7) Uani 1 1 d . . . . .
C34 C 0.7431(3) 0.4813(2) 0.46487(9) 0.0770(9) Uani 1 1 d . . . . .
H34 H 0.726426 0.521949 0.445409 0.092 Uiso 1 1 calc R U . . .
C35 C 0.8159(2) 0.5010(2) 0.49245(9) 0.0708(8) Uani 1 1 d . . . . .
H35 H 0.846240 0.556472 0.493243 0.085 Uiso 1 1 calc R U . . .
C36 C 0.8473(2) 0.43862(18) 0.52032(8) 0.0607(6) Uani 1 1 d . . . . .
C37 C 0.9341(2) 0.4540(2) 0.54478(9) 0.0664(7) Uani 1 1 d . . . . .
H37 H 0.967439 0.508013 0.544055 0.080 Uiso 1 1 calc R U . . .
C38 C 0.9717(2) 0.3923(2) 0.56974(8) 0.0675(7) Uani 1 1 d . . . . .
H38 H 1.029967 0.403669 0.586459 0.081 Uiso 1 1 calc R U . . .
C39 C 0.92335(19) 0.3126(2) 0.57025(7) 0.0604(6) Uani 1 1 d . . . . .
H39 H 0.950253 0.268926 0.586924 0.072 Uiso 1 1 calc R U . . .
C40 C 0.83700(18) 0.29625(17) 0.54690(6) 0.0516(5) Uani 1 1 d . . . . .
H40 H 0.805443 0.241439 0.547832 0.062 Uiso 1 1 calc R U . . .
C41 C 0.79450(18) 0.35883(17) 0.52171(6) 0.0524(6) Uani 1 1 d . . . . .
C42 C 0.70800(18) 0.34227(17) 0.49481(6) 0.0534(6) Uani 1 1 d . . . . .
C43 C 0.64604(18) 0.26530(18) 0.49434(7) 0.0559(6) Uani 1 1 d . . . . .
C44 C 0.63147(18) 0.21045(16) 0.52608(7) 0.0521(6) Uani 1 1 d . . . . .
C45 C 0.62688(16) 0.23923(15) 0.56453(6) 0.0462(5) Uani 1 1 d . . . . .
C46 C 0.60535(16) 0.32639(14) 0.57467(6) 0.0433(5) Uani 1 1 d . . . . .
O1 O 0.62864(16) 0.13742(11) 0.65728(5) 0.0655(5) Uani 1 1 d . . . . .
C47 C 0.6001(3) 0.15839(19) 0.69369(8) 0.0725(8) Uani 1 1 d . . . . .
H47A H 0.652020 0.195180 0.706762 0.109 Uiso 1 1 calc R U . . .
H47B H 0.593345 0.105298 0.708082 0.109 Uiso 1 1 calc R U . . .
H47C H 0.535342 0.189076 0.691211 0.109 Uiso 1 1 calc R U . . .
O2 O 0.58615(12) 0.38848(10) 0.54712(4) 0.0479(4) Uani 1 1 d . . . . .
C48 C 0.4853(2) 0.38790(19) 0.53019(8) 0.0622(6) Uani 1 1 d . . . . .
H48A H 0.469756 0.331131 0.519092 0.093 Uiso 1 1 calc R U . . .
H48B H 0.477562 0.432044 0.510548 0.093 Uiso 1 1 calc R U . . .
H48C H 0.438756 0.400114 0.549219 0.093 Uiso 1 1 calc R U . . .
C49 C 0.18023(16) 0.52514(14) 0.68527(6) 0.0429(5) Uani 1 1 d . . . . .
C50 C 0.17352(17) 0.48109(15) 0.71913(6) 0.0466(5) Uani 1 1 d . . . . .
C51 C 0.08498(17) 0.43756(16) 0.72460(6) 0.0495(5) Uani 1 1 d . . . . .
H51 H 0.080914 0.407473 0.747519 0.059 Uiso 1 1 calc R U . . .
C52 C 0.00198(16) 0.43606(16) 0.69801(6) 0.0477(5) Uani 1 1 d . . . . .
C53 C 0.00862(17) 0.48548(16) 0.66578(6) 0.0485(5) Uani 1 1 d . . . . .
H53 H -0.048906 0.489264 0.647995 0.058 Uiso 1 1 calc R U . . .
C54 C 0.09569(17) 0.52927(14) 0.65865(6) 0.0454(5) Uani 1 1 d . . . . .
C55 C 0.2600(2) 0.47959(19) 0.74942(7) 0.0621(7) Uani 1 1 d . . . . .
H55A H 0.323655 0.471745 0.738055 0.093 Uiso 1 1 calc R U . . .
H55B H 0.250611 0.431866 0.766691 0.093 Uiso 1 1 calc R U . . .
H55C H 0.261950 0.534185 0.763238 0.093 Uiso 1 1 calc R U . . .
C56 C -0.09259(18) 0.38205(18) 0.70246(7) 0.0570(6) Uani 1 1 d . . . . .
C57 C -0.0804(2) 0.3251(2) 0.73705(9) 0.0797(9) Uani 1 1 d . . . . .
H57A H -0.070300 0.361190 0.759540 0.120 Uiso 1 1 calc R U . . .
H57B H -0.021642 0.287330 0.735716 0.120 Uiso 1 1 calc R U . . .
H57C H -0.141245 0.289872 0.738219 0.120 Uiso 1 1 calc R U . . .
C58 C -0.1128(2) 0.32263(19) 0.66832(8) 0.0653(7) Uani 1 1 d . . . . .
H58A H -0.171566 0.286178 0.671598 0.098 Uiso 1 1 calc R U . . .
H58B H -0.053487 0.286164 0.665948 0.098 Uiso 1 1 calc R U . . .
H58C H -0.126221 0.357590 0.645601 0.098 Uiso 1 1 calc R U . . .
C59 C -0.1845(2) 0.4409(2) 0.70456(9) 0.0737(8) Uani 1 1 d . . . . .
H59A H -0.194087 0.476054 0.681763 0.110 Uiso 1 1 calc R U . . .
H59B H -0.173213 0.478688 0.726499 0.110 Uiso 1 1 calc R U . . .
H59C H -0.244830 0.405685 0.706782 0.110 Uiso 1 1 calc R U . . .
C60 C 0.1005(2) 0.57902(18) 0.62257(7) 0.0585(6) Uani 1 1 d . . . . .
H60A H 0.117712 0.639278 0.628383 0.088 Uiso 1 1 calc R U . . .
H60B H 0.034719 0.576354 0.607783 0.088 Uiso 1 1 calc R U . . .
H60C H 0.152319 0.553687 0.608153 0.088 Uiso 1 1 calc R U . . .
C61 C 0.40622(16) 0.93481(14) 0.69361(6) 0.0427(5) Uani 1 1 d . . . . .
C62 C 0.41654(16) 0.95768(14) 0.73153(6) 0.0438(5) Uani 1 1 d . . . . .
C63 C 0.37822(19) 1.03642(15) 0.74239(7) 0.0504(5) Uani 1 1 d . . . . .
H63 H 0.387418 1.052582 0.768079 0.061 Uiso 1 1 calc R U . . .
C64 C 0.32726(19) 1.09176(15) 0.71698(7) 0.0529(6) Uani 1 1 d . . . . .
C65 C 0.3207(2) 1.06939(17) 0.67904(8) 0.0606(6) Uani 1 1 d . . . . .
H65 H 0.288376 1.107747 0.661028 0.073 Uiso 1 1 calc R U . . .
C66 C 0.3603(2) 0.99217(16) 0.66699(7) 0.0554(6) Uani 1 1 d . . . . .
C67 C 0.4653(2) 0.89746(17) 0.76066(7) 0.0580(6) Uani 1 1 d . . . . .
H67A H 0.421590 0.847236 0.762993 0.087 Uiso 1 1 calc R U . . .
H67B H 0.475289 0.927349 0.784833 0.087 Uiso 1 1 calc R U . . .
H67C H 0.530835 0.878500 0.753156 0.087 Uiso 1 1 calc R U . . .
C68 C 0.2801(2) 1.17648(17) 0.72953(8) 0.0652(7) Uani 1 1 d . . . . .
C69 C 0.1692(5) 1.1640(4) 0.7288(3) 0.090(2) Uani 0.640(9) 1 d . . P A 1
H69A H 0.155112 1.117713 0.746192 0.135 Uiso 0.640(9) 1 calc R U P A 1
H69B H 0.141576 1.148620 0.703373 0.135 Uiso 0.640(9) 1 calc R U P A 1
H69C H 0.137817 1.217605 0.736448 0.135 Uiso 0.640(9) 1 calc R U P A 1
C70 C 0.3228(5) 1.2012(3) 0.76973(13) 0.0749(18) Uani 0.640(9) 1 d . . P A 1
H70A H 0.396767 1.202457 0.771183 0.112 Uiso 0.640(9) 1 calc R U P A 1
H70B H 0.301041 1.158607 0.787522 0.112 Uiso 0.640(9) 1 calc R U P A 1
H70C H 0.297502 1.258291 0.775973 0.112 Uiso 0.640(9) 1 calc R U P A 1
C71 C 0.3049(6) 1.2490(3) 0.70357(15) 0.0770(19) Uani 0.640(9) 1 d . . P A 1
H71A H 0.272704 1.302330 0.711072 0.116 Uiso 0.640(9) 1 calc R U P A 1
H71B H 0.279738 1.234498 0.677739 0.116 Uiso 0.640(9) 1 calc R U P A 1
H71C H 0.378328 1.257177 0.705119 0.116 Uiso 0.640(9) 1 calc R U P A 1
C69A C 0.2088(9) 1.2228(6) 0.6938(4) 0.107(5) Uani 0.360(9) 1 d . . P A 2
H69D H 0.186701 1.279774 0.701545 0.160 Uiso 0.360(9) 1 calc R U P A 2
H69E H 0.149504 1.186649 0.686810 0.160 Uiso 0.360(9) 1 calc R U P A 2
H69F H 0.248590 1.228843 0.672251 0.160 Uiso 0.360(9) 1 calc R U P A 2
C70A C 0.1939(16) 1.1542(9) 0.7564(6) 0.136(8) Uani 0.360(9) 1 d . . P A 2
H70D H 0.224578 1.126502 0.779351 0.203 Uiso 0.360(9) 1 calc R U P A 2
H70E H 0.144499 1.114959 0.743451 0.203 Uiso 0.360(9) 1 calc R U P A 2
H70F H 0.159924 1.207382 0.763003 0.203 Uiso 0.360(9) 1 calc R U P A 2
C71A C 0.3524(11) 1.2411(8) 0.7383(7) 0.146(10) Uani 0.360(9) 1 d . . P A 2
H71D H 0.407283 1.218019 0.755652 0.219 Uiso 0.360(9) 1 calc R U P A 2
H71E H 0.320647 1.289786 0.750135 0.219 Uiso 0.360(9) 1 calc R U P A 2
H71F H 0.379875 1.260726 0.715296 0.219 Uiso 0.360(9) 1 calc R U P A 2
C72 C 0.3536(3) 0.9725(2) 0.62544(8) 0.0822(10) Uani 1 1 d . . . . .
H72A H 0.308593 1.014252 0.611821 0.123 Uiso 1 1 calc R U . . .
H72B H 0.326871 0.914195 0.620980 0.123 Uiso 1 1 calc R U . . .
H72C H 0.421124 0.976430 0.616617 0.123 Uiso 1 1 calc R U . . .
C73 C 0.80951(17) 0.76447(14) 0.60430(7) 0.0472(5) Uani 1 1 d . . . . .
C74 C 0.90143(19) 0.77399(17) 0.62567(8) 0.0588(6) Uani 1 1 d . . . . .
C75 C 0.9831(2) 0.80812(19) 0.60794(10) 0.0704(8) Uani 1 1 d . . . . .
H75 H 1.045939 0.816383 0.622455 0.085 Uiso 1 1 calc R U . . .
C76 C 0.9758(2) 0.83008(18) 0.57031(10) 0.0742(9) Uani 1 1 d . . . . .
C77 C 0.8834(2) 0.8195(2) 0.55016(9) 0.0763(8) Uani 1 1 d . . . . .
H77 H 0.876499 0.834163 0.524285 0.092 Uiso 1 1 calc R U . . .
C78 C 0.8000(2) 0.7879(2) 0.56636(8) 0.0650(7) Uani 1 1 d . . . . .
C79 C 0.9134(2) 0.7496(3) 0.66608(9) 0.0841(9) Uani 1 1 d . . . . .
H79A H 0.866339 0.783396 0.679724 0.126 Uiso 1 1 calc R U . . .
H79B H 0.982868 0.761318 0.676483 0.126 Uiso 1 1 calc R U . . .
H79C H 0.898718 0.688090 0.668620 0.126 Uiso 1 1 calc R U . . .
C80 C 1.0682(3) 0.8649(2) 0.55273(14) 0.1085(15) Uani 1 1 d . . . . .
C81 C 1.0921(3) 0.9557(3) 0.56769(14) 0.1132(15) Uani 1 1 d . . . . .
H81A H 1.033779 0.993311 0.561341 0.170 Uiso 1 1 calc R U . . .
H81B H 1.150936 0.978382 0.556310 0.170 Uiso 1 1 calc R U . . .
H81C H 1.106939 0.953460 0.595002 0.170 Uiso 1 1 calc R U . . .
C82 C 1.1600(4) 0.8073(3) 0.5645(3) 0.198(4) Uani 1 1 d . . . . .
H82A H 1.220924 0.832902 0.555680 0.297 Uiso 1 1 calc R U . . .
H82B H 1.149106 0.749888 0.553408 0.297 Uiso 1 1 calc R U . . .
H82C H 1.168449 0.802331 0.591900 0.297 Uiso 1 1 calc R U . . .
C83 C 1.0494(5) 0.8704(4) 0.50982(16) 0.162(3) Uani 1 1 d . . . . .
H83A H 0.994722 0.911494 0.502993 0.243 Uiso 1 1 calc R U . . .
H83B H 1.030167 0.813421 0.499683 0.243 Uiso 1 1 calc R U . . .
H83C H 1.111170 0.889715 0.499412 0.243 Uiso 1 1 calc R U . . .
C84 C 0.6991(3) 0.7767(3) 0.54259(9) 0.1056(14) Uani 1 1 d . . . . .
H84A H 0.684517 0.715134 0.539189 0.158 Uiso 1 1 calc R U . . .
H84B H 0.703068 0.803805 0.518041 0.158 Uiso 1 1 calc R U . . .
H84C H 0.645182 0.803975 0.555290 0.158 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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
C1 N1 C4 110.28(17) . . ?
C1 N1 H1 124.9 . . ?
C4 N1 H1 124.9 . . ?
C6 N2 C9 105.00(17) . . ?
C11 N3 C14 109.71(17) . . ?
C11 N3 H3A 125.1 . . ?
C14 N3 H3A 125.1 . . ?
C19 N4 C16 105.23(17) . . ?
N1 C1 C20 127.32(19) . . ?
N1 C1 C2 106.39(18) . . ?
C20 C1 C2 126.3(2) . . ?
C3 C2 C1 108.54(19) . . ?
C3 C2 H2 125.7 . . ?
C1 C2 H2 125.7 . . ?
C2 C3 C4 108.10(19) . . ?
C2 C3 H3 126.0 . . ?
C4 C3 H3 126.0 . . ?
N1 C4 C5 125.60(18) . . ?
N1 C4 C3 106.67(18) . . ?
C5 C4 C3 127.69(19) . . ?
C6 C5 C4 124.76(19) . . ?
C6 C5 C21 117.27(18) . . ?
C4 C5 C21 117.96(18) . . ?
N2 C6 C5 125.84(19) . . ?
N2 C6 C7 110.42(17) . . ?
C5 C6 C7 123.61(19) . . ?
C8 C7 C6 107.05(19) . . ?
C8 C7 H7 126.5 . . ?
C6 C7 H7 126.5 . . ?
C7 C8 C9 106.81(19) . . ?
C7 C8 H8 126.6 . . ?
C9 C8 H8 126.6 . . ?
N2 C9 C10 126.56(19) . . ?
N2 C9 C8 110.70(18) . . ?
C10 C9 C8 122.73(19) . . ?
C11 C10 C9 125.2(2) . . ?
C11 C10 C49 118.03(19) . . ?
C9 C10 C49 116.79(18) . . ?
N3 C11 C10 126.50(19) . . ?
N3 C11 C12 106.83(19) . . ?
C10 C11 C12 126.6(2) . . ?
C13 C12 C11 108.60(19) . . ?
C13 C12 H12 125.7 . . ?
C11 C12 H12 125.7 . . ?
C12 C13 C14 108.2(2) . . ?
C12 C13 H13 125.9 . . ?
C14 C13 H13 125.9 . . ?
N3 C14 C15 126.62(19) . . ?
N3 C14 C13 106.67(19) . . ?
C15 C14 C13 126.7(2) . . ?
C14 C15 C16 124.56(19) . . ?
C14 C15 C61 115.68(18) . . ?
C16 C15 C61 119.69(19) . . ?
N4 C16 C15 125.45(19) . . ?
N4 C16 C17 110.56(18) . . ?
C15 C16 C17 123.97(19) . . ?
C18 C17 C16 106.84(19) . . ?
C18 C17 H17 126.6 . . ?
C16 C17 H17 126.6 . . ?
C17 C18 C19 106.71(19) . . ?
C17 C18 H18 126.6 . . ?
C19 C18 H18 126.6 . . ?
N4 C19 C20 126.07(19) . . ?
N4 C19 C18 110.65(18) . . ?
C20 C19 C18 123.28(19) . . ?
C1 C20 C19 125.72(19) . . ?
C1 C20 C73 116.13(19) . . ?
C19 C20 C73 118.11(19) . . ?
C46 C21 C22 120.63(19) . . ?
C46 C21 C5 122.06(19) . . ?
C22 C21 C5 117.16(18) . . ?
C23 C22 C21 119.9(2) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
O1 C23 C22 123.7(2) . . ?
O1 C23 C24 115.6(2) . . ?
C22 C23 C24 120.7(2) . . ?
C23 C24 C45 120.2(2) . . ?
C23 C24 C25 119.4(2) . . ?
C45 C24 C25 120.3(2) . . ?
C26 C25 C24 119.5(3) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C25 C26 C27 122.0(3) . . ?
C25 C26 H26 119.0 . . ?
C27 C26 H26 119.0 . . ?
C28 C27 C26 120.3(3) . . ?
C28 C27 C44 119.9(3) . . ?
C26 C27 C44 119.7(2) . . ?
C29 C28 C27 119.4(3) . . ?
C29 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
C28 C29 C30 120.9(3) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C29 C30 C31 120.4(3) . . ?
C29 C30 C43 120.3(3) . . ?
C31 C30 C43 119.3(3) . . ?
C32 C31 C30 121.1(3) . . ?
C32 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
C31 C32 C33 121.1(3) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 H32 119.5 . . ?
C32 C33 C42 119.8(3) . . ?
C32 C33 C34 119.8(3) . . ?
C42 C33 C34 120.3(3) . . ?
C35 C34 C33 121.5(3) . . ?
C35 C34 H34 119.2 . . ?
C33 C34 H34 119.2 . . ?
C34 C35 C36 120.1(3) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C37 C36 C35 119.5(3) . . ?
C37 C36 C41 120.3(3) . . ?
C35 C36 C41 120.1(3) . . ?
C38 C37 C36 121.1(3) . . ?
C38 C37 H37 119.4 . . ?
C36 C37 H37 119.4 . . ?
C37 C38 C39 119.1(3) . . ?
C37 C38 H38 120.4 . . ?
C39 C38 H38 120.4 . . ?
C40 C39 C38 120.9(3) . . ?
C40 C39 H39 119.6 . . ?
C38 C39 H39 119.6 . . ?
C39 C40 C41 121.6(3) . . ?
C39 C40 H40 119.2 . . ?
C41 C40 H40 119.2 . . ?
C40 C41 C36 116.9(2) . . ?
C40 C41 C42 123.3(2) . . ?
C36 C41 C42 119.5(2) . . ?
C33 C42 C43 117.9(2) . . ?
C33 C42 C41 117.2(2) . . ?
C43 C42 C41 124.5(2) . . ?
C30 C43 C44 116.2(3) . . ?
C30 C43 C42 117.4(2) . . ?
C44 C43 C42 126.3(2) . . ?
C27 C44 C43 117.2(2) . . ?
C27 C44 C45 117.0(2) . . ?
C43 C44 C45 125.7(2) . . ?
C24 C45 C46 116.9(2) . . ?
C24 C45 C44 118.9(2) . . ?
C46 C45 C44 123.7(2) . . ?
C21 C46 O2 118.25(19) . . ?
C21 C46 C45 121.5(2) . . ?
O2 C46 C45 120.18(19) . . ?
C23 O1 C47 116.75(19) . . ?
O1 C47 H47A 109.5 . . ?
O1 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
O1 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 O2 C48 113.82(18) . . ?
O2 C48 H48A 109.5 . . ?
O2 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
O2 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 C54 119.8(2) . . ?
C50 C49 C10 120.02(19) . . ?
C54 C49 C10 119.98(19) . . ?
C51 C50 C49 118.9(2) . . ?
C51 C50 C55 119.4(2) . . ?
C49 C50 C55 121.7(2) . . ?
C50 C51 C52 122.8(2) . . ?
C50 C51 H51 118.6 . . ?
C52 C51 H51 118.6 . . ?
C51 C52 C53 116.8(2) . . ?
C51 C52 C56 123.0(2) . . ?
C53 C52 C56 120.2(2) . . ?
C54 C53 C52 122.7(2) . . ?
C54 C53 H53 118.7 . . ?
C52 C53 H53 118.7 . . ?
C53 C54 C49 118.8(2) . . ?
C53 C54 C60 120.7(2) . . ?
C49 C54 C60 120.5(2) . . ?
C50 C55 H55A 109.5 . . ?
C50 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C50 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C57 C56 C52 112.2(2) . . ?
C57 C56 C59 109.4(2) . . ?
C52 C56 C59 110.1(2) . . ?
C57 C56 C58 107.3(3) . . ?
C52 C56 C58 109.29(19) . . ?
C59 C56 C58 108.4(2) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C56 C59 H59A 109.5 . . ?
C56 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C56 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C54 C60 H60A 109.5 . . ?
C54 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C54 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 C66 119.8(2) . . ?
C62 C61 C15 120.3(2) . . ?
C66 C61 C15 119.88(19) . . ?
C63 C62 C61 119.3(2) . . ?
C63 C62 C67 119.8(2) . . ?
C61 C62 C67 120.9(2) . . ?
C64 C63 C62 122.0(2) . . ?
C64 C63 H63 119.0 . . ?
C62 C63 H63 119.0 . . ?
C63 C64 C65 117.9(2) . . ?
C63 C64 C68 121.7(2) . . ?
C65 C64 C68 120.3(2) . . ?
C66 C65 C64 121.6(2) . . ?
C66 C65 H65 119.2 . . ?
C64 C65 H65 119.2 . . ?
C65 C66 C61 119.2(2) . . ?
C65 C66 C72 119.3(2) . . ?
C61 C66 C72 121.5(2) . . ?
C62 C67 H67A 109.5 . . ?
C62 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C62 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C69 C68 C71 111.0(5) . . ?
C71A C68 C64 112.7(5) . . ?
C69 C68 C64 108.3(3) . . ?
C71 C68 C64 109.7(3) . . ?
C69 C68 C70 109.0(4) . . ?
C71 C68 C70 107.8(4) . . ?
C64 C68 C70 111.1(3) . . ?
C71A C68 C70A 122.1(11) . . ?
C64 C68 C70A 108.9(5) . . ?
C71A C68 C69A 101.0(10) . . ?
C64 C68 C69A 111.0(4) . . ?
C70A C68 C69A 99.6(9) . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C68 C71 H71A 109.5 . . ?
C68 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C68 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C68 C69A H69D 109.5 . . ?
C68 C69A H69E 109.5 . . ?
H69D C69A H69E 109.5 . . ?
C68 C69A H69F 109.5 . . ?
H69D C69A H69F 109.5 . . ?
H69E C69A H69F 109.5 . . ?
C68 C70A H70D 109.5 . . ?
C68 C70A H70E 109.5 . . ?
H70D C70A H70E 109.5 . . ?
C68 C70A H70F 109.5 . . ?
H70D C70A H70F 109.5 . . ?
H70E C70A H70F 109.5 . . ?
C68 C71A H71D 109.5 . . ?
C68 C71A H71E 109.5 . . ?
H71D C71A H71E 109.5 . . ?
C68 C71A H71F 109.5 . . ?
H71D C71A H71F 109.5 . . ?
H71E C71A H71F 109.5 . . ?
C66 C72 H72A 109.5 . . ?
C66 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C66 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C74 C73 C78 120.2(2) . . ?
C74 C73 C20 121.0(2) . . ?
C78 C73 C20 118.8(2) . . ?
C73 C74 C75 117.8(3) . . ?
C73 C74 C79 121.1(2) . . ?
C75 C74 C79 121.0(3) . . ?
C76 C75 C74 122.9(3) . . ?
C76 C75 H75 118.6 . . ?
C74 C75 H75 118.6 . . ?
C77 C76 C75 117.4(2) . . ?
C77 C76 C80 122.5(3) . . ?
C75 C76 C80 120.1(3) . . ?
C76 C77 C78 122.1(3) . . ?
C76 C77 H77 118.9 . . ?
C78 C77 H77 118.9 . . ?
C77 C78 C73 119.6(3) . . ?
C77 C78 C84 120.0(3) . . ?
C73 C78 C84 120.4(2) . . ?
C74 C79 H79A 109.5 . . ?
C74 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C74 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C81 C80 C76 109.3(3) . . ?
C81 C80 C83 108.0(4) . . ?
C76 C80 C83 111.7(4) . . ?
C81 C80 C82 107.8(4) . . ?
C76 C80 C82 109.2(4) . . ?
C83 C80 C82 110.9(4) . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C80 C82 H82A 109.5 . . ?
C80 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C80 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C80 C83 H83A 109.5 . . ?
C80 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C80 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C78 C84 H84A 109.5 . . ?
C78 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C78 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
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 C1 1.370(3) . ?
N1 C4 1.375(3) . ?
N1 H1 0.8800 . ?
N2 C6 1.374(3) . ?
N2 C9 1.377(3) . ?
N3 C11 1.370(3) . ?
N3 C14 1.375(3) . ?
N3 H3A 0.8800 . ?
N4 C19 1.368(3) . ?
N4 C16 1.373(3) . ?
C1 C20 1.391(3) . ?
C1 C2 1.432(3) . ?
C2 C3 1.353(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.428(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.399(3) . ?
C5 C6 1.394(3) . ?
C5 C21 1.504(3) . ?
C6 C7 1.453(3) . ?
C7 C8 1.338(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.448(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.400(3) . ?
C10 C11 1.400(3) . ?
C10 C49 1.502(3) . ?
C11 C12 1.422(3) . ?
C12 C13 1.346(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.427(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.396(3) . ?
C15 C16 1.399(3) . ?
C15 C61 1.501(3) . ?
C16 C17 1.452(3) . ?
C17 C18 1.340(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.455(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.408(3) . ?
C20 C73 1.494(3) . ?
C21 C46 1.367(3) . ?
C21 C22 1.409(3) . ?
C22 C23 1.370(3) . ?
C22 H22 0.9500 . ?
C23 O1 1.369(3) . ?
C23 C24 1.420(3) . ?
C24 C45 1.423(3) . ?
C24 C25 1.430(3) . ?
C25 C26 1.353(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.417(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.415(4) . ?
C27 C44 1.426(4) . ?
C28 C29 1.381(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.383(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.416(5) . ?
C30 C43 1.438(4) . ?
C31 C32 1.346(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.423(5) . ?
C32 H32 0.9500 . ?
C33 C42 1.425(4) . ?
C33 C34 1.426(5) . ?
C34 C35 1.351(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.424(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.402(4) . ?
C36 C41 1.426(4) . ?
C37 C38 1.372(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.394(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.379(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.407(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.452(3) . ?
C42 C43 1.450(4) . ?
C43 C44 1.447(4) . ?
C44 C45 1.454(3) . ?
C45 C46 1.436(3) . ?
C46 O2 1.385(3) . ?
O1 C47 1.429(3) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
O2 C48 1.419(3) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.402(3) . ?
C49 C54 1.405(3) . ?
C50 C51 1.386(3) . ?
C50 C55 1.504(3) . ?
C51 C52 1.388(3) . ?
C51 H51 0.9500 . ?
C52 C53 1.395(3) . ?
C52 C56 1.531(3) . ?
C53 C54 1.386(3) . ?
C53 H53 0.9500 . ?
C54 C60 1.511(3) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.518(4) . ?
C56 C59 1.532(4) . ?
C56 C58 1.534(4) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
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 C62 1.397(3) . ?
C61 C66 1.402(3) . ?
C62 C63 1.393(3) . ?
C62 C67 1.501(3) . ?
C63 C64 1.381(4) . ?
C63 H63 0.9500 . ?
C64 C65 1.397(4) . ?
C64 C68 1.541(3) . ?
C65 C66 1.393(4) . ?
C65 H65 0.9500 . ?
C66 C72 1.513(4) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 C71A 1.404(13) . ?
C68 C69 1.483(7) . ?
C68 C71 1.515(6) . ?
C68 C70 1.545(5) . ?
C68 C70A 1.602(14) . ?
C68 C69A 1.680(15) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C69A H69D 0.9800 . ?
C69A H69E 0.9800 . ?
C69A H69F 0.9800 . ?
C70A H70D 0.9800 . ?
C70A H70E 0.9800 . ?
C70A H70F 0.9800 . ?
C71A H71D 0.9800 . ?
C71A H71E 0.9800 . ?
C71A H71F 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C74 1.387(4) . ?
C73 C78 1.401(4) . ?
C74 C75 1.410(4) . ?
C74 C79 1.490(4) . ?
C75 C76 1.384(5) . ?
C75 H75 0.9500 . ?
C76 C77 1.374(5) . ?
C76 C80 1.530(4) . ?
C77 C78 1.388(4) . ?
C77 H77 0.9500 . ?
C78 C84 1.529(4) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 C81 1.529(5) . ?
C80 C83 1.535(8) . ?
C80 C82 1.540(8) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
