#------------------------------------------------------------------------------
#$Date: 2020-07-06 06:45:36 +0300 (Mon, 06 Jul 2020) $
#$Revision: 253979 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/73/7157395.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_7157395
loop_
_publ_author_name
'Kato, Shin-Ichiro'
'Kijima, Tomokazu'
'Shiota, Yoshihito'
'Abe, Tsukasa'
'Kuwako, Satoshi'
'Miyauchi, Hidenori'
'Yoshikawa, Naoki'
'Yamamoto, Koji'
'Yoshizawa, Kazunari'
'Yoshihara, Toshitada'
'Tobita, Seiji'
'Nakamura, Yosuke'
_publ_section_title
;
 Chemical transformations of push-pull fluorenones: push-pull
 dibenzodicyanofulvenes as well as fluorenone- and
 dibenzodicyanofulvene-tetracyanobutadiene conjugates.
;
_journal_issue                   22
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              4198
_journal_page_last               4209
_journal_paper_doi               10.1039/c9ob02706h
_journal_volume                  18
_journal_year                    2020
_chemical_formula_sum            'C44 H41 N3'
_chemical_formula_weight         611.80
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2019-06-03 deposited with the CCDC.	2020-03-11 downloaded from the CCDC.
;
_cell_angle_alpha                106.338(3)
_cell_angle_beta                 90.856(3)
_cell_angle_gamma                116.601(7)
_cell_formula_units_Z            6
_cell_length_a                   14.607(4)
_cell_length_b                   16.157(4)
_cell_length_c                   27.290(4)
_cell_measurement_reflns_used    5319
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      68.2
_cell_measurement_theta_min      25.1
_cell_volume                     5451(2)
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            63900
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.934
_diffrn_reflns_theta_min         6.060
_exptl_absorpt_coefficient_mu    0.495
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.118
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             1956
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1350
_refine_ls_number_reflns         19529
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0603
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1212P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1670
_refine_ls_wR_factor_ref         0.1754
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13873
_reflns_number_total             19529
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ob02706h2.cif
_cod_data_source_block           sk031
_cod_depositor_comments
'Adding full bibliography for 7157394--7157405.cif.'
_cod_database_code               7157395
_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   0.808
_shelx_estimated_absorpt_t_max   0.971
_shelxl_version_number           2014/6
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N -0.31157(14) 0.85363(15) 0.65097(7) 0.0602(5) Uani 1 1 d . . . . .
C1 C -0.37798(14) 0.79713(15) 0.66431(7) 0.0446(4) Uani 1 1 d . . . . .
C2 C -0.46175(13) 0.72339(14) 0.67914(7) 0.0402(4) Uani 1 1 d . . . . .
C3 C -0.55332(14) 0.66781(15) 0.64072(7) 0.0444(4) Uani 1 1 d . . . . .
N2 N -0.62691(14) 0.63206(14) 0.61043(7) 0.0592(4) Uani 1 1 d . . . . .
C4 C -0.45831(13) 0.71591(14) 0.72736(6) 0.0383(4) Uani 1 1 d . . . . .
C5 C -0.38284(13) 0.79312(14) 0.77319(6) 0.0408(4) Uani 1 1 d . . . . .
C6 C -0.28383(14) 0.86879(15) 0.77751(7) 0.0478(4) Uani 1 1 d . . . . .
H6 H -0.2516 0.8747 0.7478 0.057 Uiso 1 1 calc R U . . .
C7 C -0.23307(15) 0.93549(16) 0.82608(8) 0.0543(5) Uani 1 1 d . . . . .
H7 H -0.1655 0.9879 0.8296 0.065 Uiso 1 1 calc R U . . .
C8 C -0.27947(15) 0.92679(16) 0.86945(8) 0.0525(5) Uani 1 1 d . . . . .
H8 H -0.2435 0.9736 0.9023 0.063 Uiso 1 1 calc R U . . .
C9 C -0.37760(14) 0.85080(15) 0.86566(7) 0.0466(4) Uani 1 1 d . . . . .
H9 H -0.4090 0.8453 0.8956 0.056 Uiso 1 1 calc R U . . .
C10 C -0.42920(13) 0.78295(14) 0.81740(6) 0.0408(4) Uani 1 1 d . . . . .
C11 C -0.52945(13) 0.69061(14) 0.80090(6) 0.0388(4) Uani 1 1 d . . . . .
C12 C -0.60130(13) 0.64684(14) 0.83047(6) 0.0404(4) Uani 1 1 d . . . . .
C13 C -0.68069(13) 0.54972(14) 0.80546(6) 0.0392(4) Uani 1 1 d . . . . .
C14 C -0.68337(13) 0.50351(14) 0.75387(6) 0.0396(4) Uani 1 1 d . . . . .
H14 H -0.7352 0.4374 0.7386 0.048 Uiso 1 1 calc R U . . .
C15 C -0.61488(13) 0.54776(14) 0.72292(6) 0.0385(4) Uani 1 1 d . . . . .
C16 C -0.53949(12) 0.64525(14) 0.74734(6) 0.0377(4) Uani 1 1 d . . . . .
C17 C -0.75972(13) 0.49403(14) 0.83333(6) 0.0397(4) Uani 1 1 d . . . . .
C18 C -0.81491(13) 0.53285(15) 0.86474(6) 0.0416(4) Uani 1 1 d . . . . .
H18 H -0.8009 0.5981 0.8692 0.050 Uiso 1 1 calc R U . . .
C19 C -0.88897(14) 0.47899(15) 0.88940(7) 0.0455(4) Uani 1 1 d . . . . .
H19 H -0.9256 0.5074 0.9102 0.055 Uiso 1 1 calc R U . . .
C20 C -0.91132(14) 0.38300(16) 0.88442(7) 0.0484(5) Uani 1 1 d . . . . .
C21 C -0.85755(15) 0.34322(16) 0.85239(7) 0.0493(5) Uani 1 1 d . . . . .
H21 H -0.8718 0.2778 0.8476 0.059 Uiso 1 1 calc R U . . .
C22 C -0.78368(14) 0.39809(15) 0.82746(7) 0.0431(4) Uani 1 1 d . . . . .
H22 H -0.7484 0.3692 0.8057 0.052 Uiso 1 1 calc R U . . .
N3 N -0.98150(15) 0.33066(15) 0.91189(7) 0.0631(5) Uani 1 1 d . . . . .
C23 C -1.03082(19) 0.3774(2) 0.94629(10) 0.0722(7) Uani 1 1 d . . . . .
H23 H -0.9781 0.4420 0.9686 0.108 Uiso 1 1 calc R U . . .
H23A H -1.0671 0.3372 0.9677 0.108 Uiso 1 1 calc R U . . .
H23B H -1.0808 0.3849 0.9259 0.108 Uiso 1 1 calc R U . . .
C24 C -1.03396(19) 0.22479(19) 0.89288(10) 0.0685(6) Uani 1 1 d . . . . .
H24 H -1.0772 0.2018 0.8592 0.103 Uiso 1 1 calc R U . . .
H24A H -1.0779 0.1997 0.9175 0.103 Uiso 1 1 calc R U . . .
H24B H -0.9824 0.2012 0.8890 0.103 Uiso 1 1 calc R U . . .
C25 C -0.62441(13) 0.48810(13) 0.66886(6) 0.0386(4) Uani 1 1 d . . . . .
C26 C -0.72193(13) 0.42415(14) 0.63885(7) 0.0430(4) Uani 1 1 d . . . . .
H26 H -0.7821 0.4184 0.6536 0.052 Uiso 1 1 calc R U . . .
C27 C -0.73317(14) 0.36910(15) 0.58826(7) 0.0477(4) Uani 1 1 d . . . . .
H27 H -0.8010 0.3274 0.5688 0.057 Uiso 1 1 calc R U . . .
C28 C -0.64788(15) 0.37275(15) 0.56472(7) 0.0471(4) Uani 1 1 d . . . . .
C29 C -0.55059(14) 0.43480(14) 0.59562(7) 0.0441(4) Uani 1 1 d . . . . .
H29 H -0.4904 0.4384 0.5814 0.053 Uiso 1 1 calc R U . . .
C30 C -0.53904(13) 0.49095(14) 0.64601(7) 0.0403(4) Uani 1 1 d . . . . .
H30 H -0.4713 0.5325 0.6656 0.048 Uiso 1 1 calc R U . . .
C31 C -0.66161(16) 0.31071(17) 0.50855(7) 0.0565(5) Uani 1 1 d . . . . .
C32 C -0.6238(4) 0.2455(4) 0.50348(17) 0.0643(15) Uani 0.507(5) 1 d . . P A 1
H32 H -0.5499 0.2808 0.5184 0.096 Uiso 0.507(5) 1 calc R U P A 1
H32A H -0.6326 0.2097 0.4667 0.096 Uiso 0.507(5) 1 calc R U P A 1
H32B H -0.6617 0.1993 0.5217 0.096 Uiso 0.507(5) 1 calc R U P A 1
C33 C -0.7780(4) 0.2609(5) 0.47901(16) 0.0613(13) Uani 0.507(5) 1 d . . P A 1
H33 H -0.7819 0.2260 0.4427 0.092 Uiso 0.507(5) 1 calc R U P A 1
H33A H -0.7987 0.3115 0.4809 0.092 Uiso 0.507(5) 1 calc R U P A 1
H33B H -0.8247 0.2148 0.4953 0.092 Uiso 0.507(5) 1 calc R U P A 1
C34 C -0.6019(4) 0.3865(4) 0.47593(15) 0.0586(13) Uani 0.507(5) 1 d . . P A 1
H34 H -0.5276 0.4235 0.4898 0.088 Uiso 0.507(5) 1 calc R U P A 1
H34A H -0.6306 0.4318 0.4793 0.088 Uiso 0.507(5) 1 calc R U P A 1
H34B H -0.6122 0.3490 0.4393 0.088 Uiso 0.507(5) 1 calc R U P A 1
C35 C -0.7198(4) 0.1969(3) 0.50797(16) 0.0566(13) Uani 0.493(5) 1 d . . P A 2
H35 H -0.7891 0.1806 0.5170 0.085 Uiso 0.493(5) 1 calc R U P A 2
H35A H -0.6790 0.1885 0.5332 0.085 Uiso 0.493(5) 1 calc R U P A 2
H35B H -0.7260 0.1535 0.4733 0.085 Uiso 0.493(5) 1 calc R U P A 2
C36 C -0.7183(5) 0.3271(5) 0.47516(16) 0.0633(15) Uani 0.493(5) 1 d . . P A 2
H36 H -0.7870 0.3114 0.4850 0.095 Uiso 0.493(5) 1 calc R U P A 2
H36A H -0.7262 0.2855 0.4397 0.095 Uiso 0.493(5) 1 calc R U P A 2
H36B H -0.6821 0.3959 0.4770 0.095 Uiso 0.493(5) 1 calc R U P A 2
C37 C -0.5551(4) 0.3220(4) 0.49318(15) 0.0543(13) Uani 0.493(5) 1 d . . P A 2
H37 H -0.5667 0.2761 0.4586 0.081 Uiso 0.493(5) 1 calc R U P A 2
H37A H -0.5200 0.3080 0.5182 0.081 Uiso 0.493(5) 1 calc R U P A 2
H37B H -0.5117 0.3890 0.4931 0.081 Uiso 0.493(5) 1 calc R U P A 2
C38 C -0.59419(13) 0.69662(15) 0.88632(7) 0.0457(4) Uani 1 1 d . . . . .
C39 C -0.60460(15) 0.78125(16) 0.90292(8) 0.0531(5) Uani 1 1 d . . . . .
H39 H -0.6117 0.8108 0.8785 0.064 Uiso 1 1 calc R U . . .
C40 C -0.60474(16) 0.82271(17) 0.95479(9) 0.0619(6) Uani 1 1 d . . . . .
H40 H -0.6119 0.8805 0.9652 0.074 Uiso 1 1 calc R U . . .
C41 C -0.59469(15) 0.78254(19) 0.99183(8) 0.0602(6) Uani 1 1 d . . . . .
C42 C -0.58296(15) 0.69979(19) 0.97470(7) 0.0594(6) Uani 1 1 d . . . . .
H42 H -0.5744 0.6711 0.9992 0.071 Uiso 1 1 calc R U . . .
C43 C -0.58308(14) 0.65711(17) 0.92363(7) 0.0515(5) Uani 1 1 d . . . . .
H43 H -0.5754 0.5996 0.9136 0.062 Uiso 1 1 calc R U . . .
C44 C -0.59897(18) 0.8240(2) 1.04931(9) 0.0785(8) Uani 1 1 d . . . . .
C45 C -0.5945(4) 0.9243(3) 1.06192(12) 0.1275(14) Uani 1 1 d . . . . .
H45 H -0.6507 0.9195 1.0393 0.191 Uiso 1 1 calc R U . . .
H45A H -0.5276 0.9713 1.0564 0.191 Uiso 1 1 calc R U . . .
H45B H -0.6025 0.9464 1.0981 0.191 Uiso 1 1 calc R U . . .
C46 C -0.50869(19) 0.8313(3) 1.08299(9) 0.0913(10) Uani 1 1 d . . . . .
H46 H -0.5097 0.8605 1.1196 0.137 Uiso 1 1 calc R U . . .
H46A H -0.4428 0.8723 1.0737 0.137 Uiso 1 1 calc R U . . .
H46B H -0.5160 0.7658 1.0772 0.137 Uiso 1 1 calc R U . . .
C47 C -0.6998(2) 0.7544(3) 1.06112(10) 0.1052(12) Uani 1 1 d . . . . .
H47 H -0.7022 0.6906 1.0547 0.158 Uiso 1 1 calc R U . . .
H47A H -0.7580 0.7472 1.0389 0.158 Uiso 1 1 calc R U . . .
H47B H -0.7046 0.7803 1.0975 0.158 Uiso 1 1 calc R U . . .
N4 N -0.6855(2) 0.2385(2) 0.78409(11) 0.0967(8) Uani 1 1 d . . . . .
C48 C -0.6367(2) 0.2586(2) 0.75302(11) 0.0757(7) Uani 1 1 d . . . . .
C49 C -0.57671(19) 0.27712(19) 0.71238(9) 0.0623(6) Uani 1 1 d . . . . .
C50 C -0.6340(2) 0.2061(2) 0.66351(12) 0.0699(6) Uani 1 1 d . . . . .
N5 N -0.69131(18) 0.1482(2) 0.62682(12) 0.0938(7) Uani 1 1 d . . . . .
C51 C -0.48125(18) 0.35542(18) 0.72037(8) 0.0569(5) Uani 1 1 d . . . . .
C52 C -0.43893(19) 0.44520(19) 0.76608(8) 0.0616(6) Uani 1 1 d . . . . .
C53 C -0.4708(2) 0.4632(2) 0.81382(9) 0.0735(7) Uani 1 1 d . . . . .
H53 H -0.5261 0.4124 0.8225 0.088 Uiso 1 1 calc R U . . .
C54 C -0.4190(2) 0.5580(3) 0.84874(10) 0.0823(9) Uani 1 1 d . . . . .
H54 H -0.4379 0.5717 0.8821 0.099 Uiso 1 1 calc R U . . .
C55 C -0.3412(2) 0.6318(2) 0.83566(10) 0.0785(8) Uani 1 1 d . . . . .
H55 H -0.3084 0.6961 0.8598 0.094 Uiso 1 1 calc R U . . .
C56 C -0.3098(2) 0.6145(2) 0.78825(8) 0.0675(7) Uani 1 1 d . . . . .
H56 H -0.2566 0.6665 0.7795 0.081 Uiso 1 1 calc R U . . .
C57 C -0.35640(18) 0.52061(18) 0.75345(8) 0.0573(5) Uani 1 1 d . . . . .
C58 C -0.33787(16) 0.47805(16) 0.70103(8) 0.0532(5) Uani 1 1 d . . . . .
C59 C -0.26708(16) 0.52190(16) 0.67139(8) 0.0506(5) Uani 1 1 d . . . . .
C60 C -0.26782(15) 0.46293(15) 0.62157(7) 0.0504(5) Uani 1 1 d . . . . .
C61 C -0.33279(15) 0.36170(15) 0.60678(7) 0.0480(5) Uani 1 1 d . . . . .
H61 H -0.3299 0.3221 0.5743 0.058 Uiso 1 1 calc R U . . .
C62 C -0.40126(15) 0.31614(15) 0.63709(7) 0.0497(5) Uani 1 1 d . . . . .
C63 C -0.40910(16) 0.37691(16) 0.68303(7) 0.0503(5) Uani 1 1 d . . . . .
C64 C -0.20303(15) 0.50147(15) 0.58444(8) 0.0488(5) Uani 1 1 d . . . . .
C65 C -0.24452(15) 0.46655(15) 0.53221(8) 0.0518(5) Uani 1 1 d . . . . .
H65 H -0.3151 0.4179 0.5214 0.062 Uiso 1 1 calc R U . . .
C66 C -0.18802(16) 0.49917(16) 0.49525(8) 0.0537(5) Uani 1 1 d . . . . .
H66 H -0.2203 0.4729 0.4601 0.064 Uiso 1 1 calc R U . . .
C67 C -0.08365(16) 0.57059(15) 0.50920(8) 0.0536(5) Uani 1 1 d . . . . .
C68 C -0.04051(16) 0.60531(16) 0.56170(8) 0.0561(5) Uani 1 1 d . . . . .
H68 H 0.0304 0.6530 0.5725 0.067 Uiso 1 1 calc R U . . .
C69 C -0.09770(16) 0.57239(16) 0.59773(8) 0.0560(5) Uani 1 1 d . . . . .
H69 H -0.0653 0.5982 0.6329 0.067 Uiso 1 1 calc R U . . .
N6 N -0.02738(14) 0.60590(15) 0.47275(7) 0.0650(5) Uani 1 1 d . . . . .
C70 C -0.06410(19) 0.5527(2) 0.41875(9) 0.0670(6) Uani 1 1 d . . . . .
H70 H -0.0627 0.4903 0.4108 0.100 Uiso 1 1 calc R U . . .
H70A H -0.0194 0.5911 0.3984 0.100 Uiso 1 1 calc R U . . .
H70B H -0.1354 0.5404 0.4100 0.100 Uiso 1 1 calc R U . . .
C71 C 0.08257(18) 0.6693(2) 0.48779(10) 0.0703(6) Uani 1 1 d . . . . .
H71 H 0.0954 0.7279 0.5163 0.105 Uiso 1 1 calc R U . . .
H71A H 0.1120 0.6882 0.4582 0.105 Uiso 1 1 calc R U . . .
H71B H 0.1152 0.6349 0.4991 0.105 Uiso 1 1 calc R U . . .
C72 C -0.45173(15) 0.20839(15) 0.62274(7) 0.0473(4) Uani 1 1 d . . . . .
C73 C -0.50338(16) 0.14765(16) 0.57331(8) 0.0532(5) Uani 1 1 d . . . . .
H73 H -0.5064 0.1756 0.5474 0.064 Uiso 1 1 calc R U . . .
C74 C -0.55080(16) 0.04678(16) 0.56080(8) 0.0528(5) Uani 1 1 d . . . . .
H74 H -0.5869 0.0070 0.5267 0.063 Uiso 1 1 calc R U . . .
C75 C -0.54660(14) 0.00273(15) 0.59709(7) 0.0464(4) Uani 1 1 d . . . . .
C76 C -0.49081(15) 0.06430(16) 0.64629(7) 0.0476(5) Uani 1 1 d . . . . .
H76 H -0.4843 0.0363 0.6716 0.057 Uiso 1 1 calc R U . . .
C77 C -0.44485(15) 0.16459(15) 0.65921(7) 0.0463(4) Uani 1 1 d . . . . .
H77 H -0.4081 0.2044 0.6932 0.056 Uiso 1 1 calc R U . . .
C78 C -0.59679(16) -0.10814(16) 0.58421(8) 0.0541(5) Uani 1 1 d . . . . .
C79 C -0.6645(2) -0.16213(19) 0.53104(10) 0.0759(7) Uani 1 1 d . . . . .
H79 H -0.6979 -0.2327 0.5251 0.114 Uiso 1 1 calc R U . . .
H79A H -0.6215 -0.1469 0.5044 0.114 Uiso 1 1 calc R U . . .
H79B H -0.7179 -0.1415 0.5294 0.114 Uiso 1 1 calc R U . . .
C80 C -0.5090(2) -0.1360(2) 0.58205(11) 0.0722(6) Uani 1 1 d . . . . .
H80 H -0.4658 -0.1065 0.6163 0.108 Uiso 1 1 calc R U . . .
H80A H -0.4664 -0.1121 0.5568 0.108 Uiso 1 1 calc R U . . .
H80B H -0.5388 -0.2073 0.5717 0.108 Uiso 1 1 calc R U . . .
C81 C -0.6599(2) -0.1404(2) 0.62451(11) 0.0848(8) Uani 1 1 d . . . . .
H81 H -0.6149 -0.1098 0.6583 0.127 Uiso 1 1 calc R U . . .
H81A H -0.6915 -0.2117 0.6153 0.127 Uiso 1 1 calc R U . . .
H81B H -0.7146 -0.1208 0.6262 0.127 Uiso 1 1 calc R U . . .
C82 C -0.19252(16) 0.62876(16) 0.69068(7) 0.0516(5) Uani 1 1 d . . . . .
C83 C -0.10758(18) 0.66592(17) 0.72898(9) 0.0620(6) Uani 1 1 d . . . . .
H83 H -0.0995 0.6232 0.7444 0.074 Uiso 1 1 calc R U . . .
C84 C -0.03523(17) 0.76285(17) 0.74496(8) 0.0595(5) Uani 1 1 d . . . . .
H84 H 0.0211 0.7859 0.7717 0.071 Uiso 1 1 calc R U . . .
C85 C -0.04191(15) 0.82823(16) 0.72316(7) 0.0503(5) Uani 1 1 d . . . . .
C86 C -0.12832(15) 0.79048(16) 0.68503(7) 0.0490(5) Uani 1 1 d . . . . .
H86 H -0.1366 0.8330 0.6695 0.059 Uiso 1 1 calc R U . . .
C87 C -0.20162(15) 0.69335(16) 0.66948(7) 0.0490(5) Uani 1 1 d . . . . .
H87 H -0.2595 0.6704 0.6437 0.059 Uiso 1 1 calc R U . . .
C88 C 0.04298(16) 0.93382(18) 0.73735(9) 0.0622(6) Uani 1 1 d . . . . .
C89 C 0.0764(12) 0.9703(6) 0.7988(4) 0.117(4) Uani 0.460(12) 1 d . . P B 1
H89 H 0.1018 0.9290 0.8081 0.175 Uiso 0.460(12) 1 calc R U P B 1
H89A H 0.1316 1.0383 0.8103 0.175 Uiso 0.460(12) 1 calc R U P B 1
H89B H 0.0164 0.9659 0.8156 0.175 Uiso 0.460(12) 1 calc R U P B 1
C90 C 0.1330(7) 0.9299(7) 0.7161(7) 0.134(5) Uani 0.460(12) 1 d . . P B 1
H90 H 0.1459 0.8819 0.7260 0.202 Uiso 0.460(12) 1 calc R U P B 1
H90A H 0.1191 0.9108 0.6783 0.202 Uiso 0.460(12) 1 calc R U P B 1
H90B H 0.1940 0.9944 0.7298 0.202 Uiso 0.460(12) 1 calc R U P B 1
C91 C 0.0083(10) 0.9974(11) 0.7286(7) 0.090(4) Uani 0.460(12) 1 d . . P B 1
H91 H -0.0522 0.9903 0.7456 0.135 Uiso 0.460(12) 1 calc R U P B 1
H91A H 0.0639 1.0650 0.7428 0.135 Uiso 0.460(12) 1 calc R U P B 1
H91B H -0.0110 0.9813 0.6913 0.135 Uiso 0.460(12) 1 calc R U P B 1
C92 C 0.1297(5) 0.9650(5) 0.7796(3) 0.079(2) Uani 0.540(12) 1 d . . P B 2
H92 H 0.1800 1.0337 0.7858 0.118 Uiso 0.540(12) 1 calc R U P B 2
H92A H 0.1017 0.9574 0.8114 0.118 Uiso 0.540(12) 1 calc R U P B 2
H92B H 0.1641 0.9243 0.7693 0.118 Uiso 0.540(12) 1 calc R U P B 2
C93 C 0.0954(5) 0.9527(5) 0.6874(2) 0.092(3) Uani 0.540(12) 1 d . . P B 2
H93 H 0.0413 0.9332 0.6586 0.138 Uiso 0.540(12) 1 calc R U P B 2
H93A H 0.1446 1.0223 0.6957 0.138 Uiso 0.540(12) 1 calc R U P B 2
H93B H 0.1321 0.9141 0.6776 0.138 Uiso 0.540(12) 1 calc R U P B 2
C94 C -0.0046(8) 1.0057(8) 0.7510(5) 0.076(3) Uani 0.540(12) 1 d . . P B 2
H94 H -0.0613 0.9851 0.7232 0.114 Uiso 0.540(12) 1 calc R U P B 2
H94A H -0.0315 1.0050 0.7836 0.114 Uiso 0.540(12) 1 calc R U P B 2
H94B H 0.0492 1.0721 0.7546 0.114 Uiso 0.540(12) 1 calc R U P B 2
N7 N 0.11779(14) 0.81048(16) 0.98558(7) 0.0671(5) Uani 1 1 d . . . . .
C95 C 0.12147(14) 0.79689(16) 0.94233(8) 0.0518(5) Uani 1 1 d . . . . .
C96 C 0.14187(14) 0.78969(15) 0.89037(7) 0.0469(4) Uani 1 1 d . . . . .
N8 N 0.29515(18) 0.94955(16) 0.88748(9) 0.0826(7) Uani 1 1 d . . . . .
C97 C 0.22797(17) 0.87750(17) 0.88807(8) 0.0582(5) Uani 1 1 d . . . . .
C98 C 0.09300(13) 0.70859(14) 0.84755(7) 0.0411(4) Uani 1 1 d . . . . .
C99 C 0.13518(14) 0.69252(15) 0.79880(7) 0.0429(4) Uani 1 1 d . . . . .
C100 C 0.21770(15) 0.75611(16) 0.78076(8) 0.0506(5) Uani 1 1 d . . . . .
H100 H 0.2559 0.8235 0.8004 0.061 Uiso 1 1 calc R U . . .
C101 C 0.24293(16) 0.71935(17) 0.73389(8) 0.0543(5) Uani 1 1 d . . . . .
H101 H 0.2989 0.7622 0.7213 0.065 Uiso 1 1 calc R U . . .
C102 C 0.18838(16) 0.62175(17) 0.70513(8) 0.0524(5) Uani 1 1 d . . . . .
H102 H 0.2071 0.5982 0.6730 0.063 Uiso 1 1 calc R U . . .
C103 C 0.10615(14) 0.55738(16) 0.72273(7) 0.0470(4) Uani 1 1 d . . . . .
H103 H 0.0687 0.4901 0.7028 0.056 Uiso 1 1 calc R U . . .
C104 C 0.07955(13) 0.59256(14) 0.76968(7) 0.0420(4) Uani 1 1 d . . . . .
C105 C -0.00441(13) 0.54419(14) 0.79751(7) 0.0397(4) Uani 1 1 d . . . . .
C106 C -0.07963(13) 0.44682(14) 0.78340(7) 0.0406(4) Uani 1 1 d . . . . .
C107 C -0.15702(13) 0.42216(14) 0.81543(7) 0.0421(4) Uani 1 1 d . . . . .
C108 C -0.15656(14) 0.49575(15) 0.85685(7) 0.0455(4) Uani 1 1 d . . . . .
H108 H -0.2109 0.4779 0.8767 0.055 Uiso 1 1 calc R U . . .
C109 C -0.08226(13) 0.59360(15) 0.87140(7) 0.0430(4) Uani 1 1 d . . . . .
C110 C -0.00064(13) 0.61666(14) 0.84223(7) 0.0406(4) Uani 1 1 d . . . . .
C111 C -0.24236(13) 0.32094(14) 0.80446(7) 0.0428(4) Uani 1 1 d . . . . .
C112 C -0.34368(13) 0.30565(15) 0.80777(7) 0.0434(4) Uani 1 1 d . . . . .
H112 H -0.3563 0.3604 0.8167 0.052 Uiso 1 1 calc R U . . .
C113 C -0.42562(14) 0.21389(14) 0.79851(7) 0.0438(4) Uani 1 1 d . . . . .
H113 H -0.4937 0.2063 0.8006 0.053 Uiso 1 1 calc R U . . .
C114 C -0.41032(14) 0.13110(14) 0.78608(7) 0.0427(4) Uani 1 1 d . . . . .
C115 C -0.30826(14) 0.14621(15) 0.78365(7) 0.0454(4) Uani 1 1 d . . . . .
H115 H -0.2949 0.0919 0.7760 0.054 Uiso 1 1 calc R U . . .
C116 C -0.22732(14) 0.23859(15) 0.79226(7) 0.0445(4) Uani 1 1 d . . . . .
H116 H -0.1593 0.2465 0.7898 0.053 Uiso 1 1 calc R U . . .
N9 N -0.49250(12) 0.03863(12) 0.77662(7) 0.0520(4) Uani 1 1 d . . . . .
C117 C -0.59819(15) 0.02335(16) 0.77156(8) 0.0532(5) Uani 1 1 d . . . . .
H117 H -0.6128 0.0502 0.8056 0.080 Uiso 1 1 calc R U . . .
H118 H -0.6462 -0.0469 0.7575 0.080 Uiso 1 1 calc R U . . .
H119 H -0.6071 0.0563 0.7481 0.080 Uiso 1 1 calc R U . . .
C118 C -0.47449(18) -0.04336(17) 0.77264(9) 0.0618(5) Uani 1 1 d . . . . .
H120 H -0.4548 -0.0637 0.7389 0.093 Uiso 1 1 calc R U . . .
H121 H -0.5380 -0.0978 0.7761 0.093 Uiso 1 1 calc R U . . .
H122 H -0.4184 -0.0246 0.8002 0.093 Uiso 1 1 calc R U . . .
C119 C -0.10137(13) 0.66493(15) 0.91205(7) 0.0459(4) Uani 1 1 d . . . . .
C120 C -0.13199(15) 0.64622(16) 0.95771(7) 0.0511(5) Uani 1 1 d . . . . .
H123 H -0.1345 0.5904 0.9641 0.061 Uiso 1 1 calc R U . . .
C121 C -0.15873(15) 0.70757(18) 0.99389(8) 0.0553(5) Uani 1 1 d . . . . .
H124 H -0.1781 0.6933 1.0248 0.066 Uiso 1 1 calc R U . . .
C122 C -0.15803(14) 0.78932(17) 0.98630(7) 0.0520(5) Uani 1 1 d . . . . .
C123 C -0.12673(14) 0.80777(16) 0.94070(8) 0.0517(5) Uani 1 1 d . . . . .
H125 H -0.1245 0.8634 0.9343 0.062 Uiso 1 1 calc R U . . .
C124 C -0.09882(14) 0.74719(15) 0.90451(7) 0.0473(4) Uani 1 1 d . . . . .
H126 H -0.0776 0.7624 0.8740 0.057 Uiso 1 1 calc R U . . .
C125 C -0.19003(17) 0.85687(19) 1.02534(8) 0.0609(6) Uani 1 1 d . . . . .
C126 C -0.0972(2) 0.9548(2) 1.04928(12) 0.0961(10) Uani 1 1 d . . . . .
H127 H -0.0714 0.9850 1.0224 0.144 Uiso 1 1 calc R U . . .
H128 H -0.0427 0.9469 1.0655 0.144 Uiso 1 1 calc R U . . .
H129 H -0.1168 0.9968 1.0755 0.144 Uiso 1 1 calc R U . . .
C127 C -0.2348(3) 0.8166(3) 1.06909(11) 0.0930(9) Uani 1 1 d . . . . .
H130 H -0.1817 0.8115 1.0886 0.139 Uiso 1 1 calc R U . . .
H131 H -0.2950 0.7517 1.0543 0.139 Uiso 1 1 calc R U . . .
H132 H -0.2562 0.8608 1.0923 0.139 Uiso 1 1 calc R U . . .
C128 C -0.2756(2) 0.8650(3) 0.99779(10) 0.0950(10) Uani 1 1 d . . . . .
H133 H -0.2988 0.9052 1.0229 0.143 Uiso 1 1 calc R U . . .
H134 H -0.3342 0.7996 0.9816 0.143 Uiso 1 1 calc R U . . .
H135 H -0.2490 0.8953 0.9711 0.143 Uiso 1 1 calc R U . . .
C129 C -0.08218(13) 0.37136(14) 0.73644(7) 0.0402(4) Uani 1 1 d . . . . .
C130 C -0.15864(13) 0.33063(15) 0.69349(7) 0.0441(4) Uani 1 1 d . . . . .
H136 H -0.2074 0.3544 0.6932 0.053 Uiso 1 1 calc R U . . .
C131 C -0.16522(14) 0.25581(15) 0.65098(7) 0.0470(4) Uani 1 1 d . . . . .
H137 H -0.2188 0.2292 0.6222 0.056 Uiso 1 1 calc R U . . .
C132 C -0.09538(14) 0.21868(15) 0.64932(7) 0.0458(4) Uani 1 1 d . . . . .
C133 C -0.01612(14) 0.26312(15) 0.69223(7) 0.0482(5) Uani 1 1 d . . . . .
H138 H 0.0347 0.2416 0.6920 0.058 Uiso 1 1 calc R U . . .
C134 C -0.00980(14) 0.33677(15) 0.73454(7) 0.0449(4) Uani 1 1 d . . . . .
H139 H 0.0447 0.3646 0.7630 0.054 Uiso 1 1 calc R U . . .
C135 C -0.10262(17) 0.13352(16) 0.60382(8) 0.0554(5) Uani 1 1 d . . . . .
C136 C -0.2010(2) 0.0886(2) 0.56430(10) 0.0767(7) Uani 1 1 d . . . . .
H140 H -0.2620 0.0653 0.5813 0.115 Uiso 1 1 calc R U . . .
H141 H -0.2037 0.0336 0.5363 0.115 Uiso 1 1 calc R U . . .
H142 H -0.2003 0.1381 0.5500 0.115 Uiso 1 1 calc R U . . .
C137 C -0.1044(3) 0.0537(2) 0.62423(11) 0.0828(8) Uani 1 1 d . . . . .
H143 H -0.0404 0.0804 0.6486 0.124 Uiso 1 1 calc R U . . .
H144 H -0.1097 -0.0011 0.5952 0.124 Uiso 1 1 calc R U . . .
H145 H -0.1643 0.0309 0.6420 0.124 Uiso 1 1 calc R U . . .
C138 C -0.0079(2) 0.1696(2) 0.57718(10) 0.0738(7) Uani 1 1 d . . . . .
H146 H -0.0065 0.2200 0.5635 0.111 Uiso 1 1 calc R U . . .
H147 H -0.0116 0.1147 0.5487 0.111 Uiso 1 1 calc R U . . .
H148 H 0.0554 0.1972 0.6022 0.111 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'
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
N1 C1 C2 177.7(2) . . ?
C4 C2 C3 123.31(16) . . ?
C4 C2 C1 122.75(16) . . ?
C3 C2 C1 113.43(15) . . ?
N2 C3 C2 173.0(2) . . ?
C2 C4 C16 127.73(16) . . ?
C2 C4 C5 124.64(17) . . ?
C16 C4 C5 106.01(14) . . ?
C6 C5 C10 120.63(16) . . ?
C6 C5 C4 131.27(16) . . ?
C10 C5 C4 108.05(15) . . ?
C7 C6 C5 118.57(17) . . ?
C7 C6 H6 120.7 . . ?
C5 C6 H6 120.7 . . ?
C8 C7 C6 120.85(19) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C7 C8 C9 121.03(18) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C8 C9 C10 118.89(17) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 H9 120.6 . . ?
C9 C10 C5 120.00(17) . . ?
C9 C10 C11 132.11(16) . . ?
C5 C10 C11 107.80(15) . . ?
C12 C11 C16 122.14(17) . . ?
C12 C11 C10 129.69(15) . . ?
C16 C11 C10 107.99(14) . . ?
C11 C12 C13 116.94(15) . . ?
C11 C12 C38 122.34(17) . . ?
C13 C12 C38 120.68(15) . . ?
C14 C13 C12 119.62(15) . . ?
C14 C13 C17 118.33(17) . . ?
C12 C13 C17 122.02(15) . . ?
C13 C14 C15 124.25(17) . . ?
C13 C14 H14 117.9 . . ?
C15 C14 H14 117.9 . . ?
C14 C15 C16 115.72(15) . . ?
C14 C15 C25 118.32(16) . . ?
C16 C15 C25 125.90(15) . . ?
C15 C16 C11 120.81(16) . . ?
C15 C16 C4 131.40(15) . . ?
C11 C16 C4 107.74(15) . . ?
C22 C17 C18 117.17(16) . . ?
C22 C17 C13 119.93(15) . . ?
C18 C17 C13 122.88(17) . . ?
C19 C18 C17 121.62(19) . . ?
C19 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C18 C19 C20 121.14(17) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
N3 C20 C21 121.33(19) . . ?
N3 C20 C19 121.14(17) . . ?
C21 C20 C19 117.49(17) . . ?
C22 C21 C20 120.72(19) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C21 C22 C17 121.82(16) . . ?
C21 C22 H22 119.1 . . ?
C17 C22 H22 119.1 . . ?
C20 N3 C23 118.75(19) . . ?
C20 N3 C24 119.98(18) . . ?
C23 N3 C24 117.14(19) . . ?
N3 C23 H23 109.5 . . ?
N3 C23 H23A 109.5 . . ?
H23 C23 H23A 109.5 . . ?
N3 C23 H23B 109.5 . . ?
H23 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N3 C24 H24 109.5 . . ?
N3 C24 H24A 109.5 . . ?
H24 C24 H24A 109.5 . . ?
N3 C24 H24B 109.5 . . ?
H24 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C30 C25 C26 116.89(16) . . ?
C30 C25 C15 122.87(15) . . ?
C26 C25 C15 120.23(14) . . ?
C27 C26 C25 121.53(15) . . ?
C27 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
C26 C27 C28 121.95(17) . . ?
C26 C27 H27 119.0 . . ?
C28 C27 H27 119.0 . . ?
C27 C28 C29 116.07(16) . . ?
C27 C28 C31 121.35(17) . . ?
C29 C28 C31 122.57(16) . . ?
C30 C29 C28 122.10(16) . . ?
C30 C29 H29 118.9 . . ?
C28 C29 H29 118.9 . . ?
C29 C30 C25 121.40(16) . . ?
C29 C30 H30 119.3 . . ?
C25 C30 H30 119.3 . . ?
C32 C31 C28 113.3(2) . . ?
C36 C31 C28 111.9(2) . . ?
C36 C31 C37 114.2(3) . . ?
C28 C31 C37 111.0(2) . . ?
C32 C31 C33 112.9(3) . . ?
C28 C31 C33 112.4(2) . . ?
C36 C31 C35 111.6(4) . . ?
C28 C31 C35 105.6(2) . . ?
C37 C31 C35 101.8(3) . . ?
C32 C31 C34 110.3(3) . . ?
C28 C31 C34 107.4(2) . . ?
C33 C31 C34 99.6(3) . . ?
C31 C32 H32 109.5 . . ?
C31 C32 H32A 109.5 . . ?
H32 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C33 H33 109.5 . . ?
C31 C33 H33A 109.5 . . ?
H33 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C34 H34 109.5 . . ?
C31 C34 H34A 109.5 . . ?
H34 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C35 H35 109.5 . . ?
C31 C35 H35A 109.5 . . ?
H35 C35 H35A 109.5 . . ?
C31 C35 H35B 109.5 . . ?
H35 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C31 C36 H36 109.5 . . ?
C31 C36 H36A 109.5 . . ?
H36 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
H36 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C31 C37 H37 109.5 . . ?
C31 C37 H37A 109.5 . . ?
H37 C37 H37A 109.5 . . ?
C31 C37 H37B 109.5 . . ?
H37 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C43 C38 C39 117.38(17) . . ?
C43 C38 C12 121.08(18) . . ?
C39 C38 C12 121.43(18) . . ?
C40 C39 C38 120.4(2) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C41 C40 C39 122.0(2) . . ?
C41 C40 H40 119.0 . . ?
C39 C40 H40 119.0 . . ?
C42 C41 C40 116.57(18) . . ?
C42 C41 C44 120.0(2) . . ?
C40 C41 C44 123.4(2) . . ?
C43 C42 C41 122.6(2) . . ?
C43 C42 H42 118.7 . . ?
C41 C42 H42 118.7 . . ?
C42 C43 C38 121.0(2) . . ?
C42 C43 H43 119.5 . . ?
C38 C43 H43 119.5 . . ?
C47 C44 C45 108.6(3) . . ?
C47 C44 C46 108.7(3) . . ?
C45 C44 C46 110.1(3) . . ?
C47 C44 C41 108.2(2) . . ?
C45 C44 C41 111.6(3) . . ?
C46 C44 C41 109.5(2) . . ?
C44 C45 H45 109.5 . . ?
C44 C45 H45A 109.5 . . ?
H45 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C46 H46 109.5 . . ?
C44 C46 H46A 109.5 . . ?
H46 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C47 H47 109.5 . . ?
C44 C47 H47A 109.5 . . ?
H47 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
H47 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
N4 C48 C49 176.1(3) . . ?
C51 C49 C50 126.1(2) . . ?
C51 C49 C48 123.2(2) . . ?
C50 C49 C48 110.6(2) . . ?
N5 C50 C49 171.2(3) . . ?
C49 C51 C63 127.9(2) . . ?
C49 C51 C52 124.9(2) . . ?
C63 C51 C52 106.3(2) . . ?
C53 C52 C57 120.8(2) . . ?
C53 C52 C51 130.8(3) . . ?
C57 C52 C51 108.29(19) . . ?
C52 C53 C54 118.0(3) . . ?
C52 C53 H53 121.0 . . ?
C54 C53 H53 121.0 . . ?
C55 C54 C53 121.0(2) . . ?
C55 C54 H54 119.5 . . ?
C53 C54 H54 119.5 . . ?
C54 C55 C56 121.2(3) . . ?
C54 C55 H55 119.4 . . ?
C56 C55 H55 119.4 . . ?
C55 C56 C57 119.4(3) . . ?
C55 C56 H56 120.3 . . ?
C57 C56 H56 120.3 . . ?
C56 C57 C52 119.5(2) . . ?
C56 C57 C58 132.4(2) . . ?
C52 C57 C58 108.2(2) . . ?
C59 C58 C63 121.64(18) . . ?
C59 C58 C57 130.4(2) . . ?
C63 C58 C57 108.0(2) . . ?
C58 C59 C60 118.33(19) . . ?
C58 C59 C82 121.20(18) . . ?
C60 C59 C82 120.47(19) . . ?
C61 C60 C59 118.53(19) . . ?
C61 C60 C64 117.55(17) . . ?
C59 C60 C64 123.91(19) . . ?
C62 C61 C60 123.52(18) . . ?
C62 C61 H61 118.2 . . ?
C60 C61 H61 118.2 . . ?
C61 C62 C63 116.93(19) . . ?
C61 C62 C72 119.08(17) . . ?
C63 C62 C72 123.60(18) . . ?
C62 C63 C58 120.19(19) . . ?
C62 C63 C51 131.4(2) . . ?
C58 C63 C51 108.40(18) . . ?
C65 C64 C69 115.51(19) . . ?
C65 C64 C60 120.13(18) . . ?
C69 C64 C60 124.34(18) . . ?
C66 C65 C64 123.16(19) . . ?
C66 C65 H65 118.4 . . ?
C64 C65 H65 118.4 . . ?
C65 C66 C67 120.60(19) . . ?
C65 C66 H66 119.7 . . ?
C67 C66 H66 119.7 . . ?
N6 C67 C66 121.01(19) . . ?
N6 C67 C68 122.24(19) . . ?
C66 C67 C68 116.7(2) . . ?
C69 C68 C67 121.83(19) . . ?
C69 C68 H68 119.1 . . ?
C67 C68 H68 119.1 . . ?
C68 C69 C64 122.14(19) . . ?
C68 C69 H69 118.9 . . ?
C64 C69 H69 118.9 . . ?
C67 N6 C70 120.14(19) . . ?
C67 N6 C71 118.46(19) . . ?
C70 N6 C71 116.55(19) . . ?
N6 C70 H70 109.5 . . ?
N6 C70 H70A 109.5 . . ?
H70 C70 H70A 109.5 . . ?
N6 C70 H70B 109.5 . . ?
H70 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
N6 C71 H71 109.5 . . ?
N6 C71 H71A 109.5 . . ?
H71 C71 H71A 109.5 . . ?
N6 C71 H71B 109.5 . . ?
H71 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C73 C72 C77 117.67(19) . . ?
C73 C72 C62 122.31(18) . . ?
C77 C72 C62 119.98(17) . . ?
C72 C73 C74 121.35(19) . . ?
C72 C73 H73 119.3 . . ?
C74 C73 H73 119.3 . . ?
C73 C74 C75 121.31(18) . . ?
C73 C74 H74 119.3 . . ?
C75 C74 H74 119.3 . . ?
C74 C75 C76 117.13(19) . . ?
C74 C75 C78 122.47(18) . . ?
C76 C75 C78 120.37(17) . . ?
C77 C76 C75 121.83(18) . . ?
C77 C76 H76 119.1 . . ?
C75 C76 H76 119.1 . . ?
C76 C77 C72 120.63(18) . . ?
C76 C77 H77 119.7 . . ?
C72 C77 H77 119.7 . . ?
C81 C78 C79 109.6(2) . . ?
C81 C78 C75 111.02(18) . . ?
C79 C78 C75 112.22(18) . . ?
C81 C78 C80 110.1(2) . . ?
C79 C78 C80 106.4(2) . . ?
C75 C78 C80 107.38(18) . . ?
C78 C79 H79 109.5 . . ?
C78 C79 H79A 109.5 . . ?
H79 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
H79 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C78 C80 H80 109.5 . . ?
C78 C80 H80A 109.5 . . ?
H80 C80 H80A 109.5 . . ?
C78 C80 H80B 109.5 . . ?
H80 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C78 C81 H81 109.5 . . ?
C78 C81 H81A 109.5 . . ?
H81 C81 H81A 109.5 . . ?
C78 C81 H81B 109.5 . . ?
H81 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C87 C82 C83 117.4(2) . . ?
C87 C82 C59 121.70(17) . . ?
C83 C82 C59 120.78(18) . . ?
C84 C83 C82 121.4(2) . . ?
C84 C83 H83 119.3 . . ?
C82 C83 H83 119.3 . . ?
C83 C84 C85 121.84(19) . . ?
C83 C84 H84 119.1 . . ?
C85 C84 H84 119.1 . . ?
C84 C85 C86 116.4(2) . . ?
C84 C85 C88 122.07(18) . . ?
C86 C85 C88 121.47(19) . . ?
C87 C86 C85 121.72(19) . . ?
C87 C86 H86 119.1 . . ?
C85 C86 H86 119.1 . . ?
C86 C87 C82 121.18(18) . . ?
C86 C87 H87 119.4 . . ?
C82 C87 H87 119.4 . . ?
C91 C88 C90 120.6(6) . . ?
C91 C88 C85 113.7(6) . . ?
C90 C88 C85 106.1(4) . . ?
C92 C88 C85 115.8(3) . . ?
C92 C88 C94 109.7(6) . . ?
C85 C88 C94 110.7(4) . . ?
C91 C88 C89 104.6(7) . . ?
C90 C88 C89 104.9(7) . . ?
C85 C88 C89 105.6(4) . . ?
C92 C88 C93 106.6(4) . . ?
C85 C88 C93 109.8(3) . . ?
C94 C88 C93 103.6(5) . . ?
C88 C89 H89 109.5 . . ?
C88 C89 H89A 109.5 . . ?
H89 C89 H89A 109.5 . . ?
C88 C89 H89B 109.5 . . ?
H89 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C88 C90 H90 109.5 . . ?
C88 C90 H90A 109.5 . . ?
H90 C90 H90A 109.5 . . ?
C88 C90 H90B 109.5 . . ?
H90 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C88 C91 H91 109.5 . . ?
C88 C91 H91A 109.5 . . ?
H91 C91 H91A 109.5 . . ?
C88 C91 H91B 109.5 . . ?
H91 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C88 C92 H92 109.5 . . ?
C88 C92 H92A 109.5 . . ?
H92 C92 H92A 109.5 . . ?
C88 C92 H92B 109.5 . . ?
H92 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C88 C93 H93 109.5 . . ?
C88 C93 H93A 109.5 . . ?
H93 C93 H93A 109.5 . . ?
C88 C93 H93B 109.5 . . ?
H93 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C88 C94 H94 109.5 . . ?
C88 C94 H94A 109.5 . . ?
H94 C94 H94A 109.5 . . ?
C88 C94 H94B 109.5 . . ?
H94 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
N7 C95 C96 171.7(2) . . ?
C98 C96 C97 121.65(17) . . ?
C98 C96 C95 126.34(18) . . ?
C97 C96 C95 111.83(18) . . ?
N8 C97 C96 177.4(2) . . ?
C96 C98 C110 128.50(16) . . ?
C96 C98 C99 124.80(17) . . ?
C110 C98 C99 106.19(16) . . ?
C100 C99 C104 120.19(16) . . ?
C100 C99 C98 131.40(19) . . ?
C104 C99 C98 108.33(16) . . ?
C101 C100 C99 118.8(2) . . ?
C101 C100 H100 120.6 . . ?
C99 C100 H100 120.6 . . ?
C102 C101 C100 121.21(18) . . ?
C102 C101 H101 119.4 . . ?
C100 C101 H101 119.4 . . ?
C101 C102 C103 120.62(17) . . ?
C101 C102 H102 119.7 . . ?
C103 C102 H102 119.7 . . ?
C104 C103 C102 119.19(19) . . ?
C104 C103 H103 120.4 . . ?
C102 C103 H103 120.4 . . ?
C103 C104 C99 119.97(17) . . ?
C103 C104 C105 131.87(19) . . ?
C99 C104 C105 108.11(15) . . ?
C106 C105 C110 123.02(15) . . ?
C106 C105 C104 128.92(16) . . ?
C110 C105 C104 107.97(16) . . ?
C105 C106 C107 116.83(16) . . ?
C105 C106 C129 122.39(15) . . ?
C107 C106 C129 120.76(17) . . ?
C108 C107 C106 119.19(17) . . ?
C108 C107 C111 118.42(15) . . ?
C106 C107 C111 122.30(17) . . ?
C107 C108 C109 124.72(16) . . ?
C107 C108 H108 117.6 . . ?
C109 C108 H108 117.6 . . ?
C108 C109 C110 116.01(17) . . ?
C108 C109 C119 117.61(15) . . ?
C110 C109 C119 126.07(17) . . ?
C109 C110 C105 119.76(17) . . ?
C109 C110 C98 131.75(17) . . ?
C105 C110 C98 108.42(14) . . ?
C116 C111 C112 116.91(18) . . ?
C116 C111 C107 123.72(16) . . ?
C112 C111 C107 119.34(17) . . ?
C113 C112 C111 122.01(18) . . ?
C113 C112 H112 119.0 . . ?
C111 C112 H112 119.0 . . ?
C112 C113 C114 120.95(16) . . ?
C112 C113 H113 119.5 . . ?
C114 C113 H113 119.5 . . ?
N9 C114 C113 121.18(16) . . ?
N9 C114 C115 121.52(18) . . ?
C113 C114 C115 117.30(18) . . ?
C116 C115 C114 120.92(18) . . ?
C116 C115 H115 119.5 . . ?
C114 C115 H115 119.5 . . ?
C115 C116 C111 121.89(16) . . ?
C115 C116 H116 119.1 . . ?
C111 C116 H116 119.1 . . ?
C114 N9 C118 120.66(17) . . ?
C114 N9 C117 120.26(17) . . ?
C118 N9 C117 119.07(17) . . ?
N9 C117 H117 109.5 . . ?
N9 C117 H118 109.5 . . ?
H117 C117 H118 109.5 . . ?
N9 C117 H119 109.5 . . ?
H117 C117 H119 109.5 . . ?
H118 C117 H119 109.5 . . ?
N9 C118 H120 109.5 . . ?
N9 C118 H121 109.5 . . ?
H120 C118 H121 109.5 . . ?
N9 C118 H122 109.5 . . ?
H120 C118 H122 109.5 . . ?
H121 C118 H122 109.5 . . ?
C124 C119 C120 117.34(17) . . ?
C124 C119 C109 121.92(16) . . ?
C120 C119 C109 120.49(18) . . ?
C121 C120 C119 121.2(2) . . ?
C121 C120 H123 119.4 . . ?
C119 C120 H123 119.4 . . ?
C120 C121 C122 121.91(18) . . ?
C120 C121 H124 119.0 . . ?
C122 C121 H124 119.0 . . ?
C121 C122 C123 116.51(18) . . ?
C121 C122 C125 122.71(18) . . ?
C123 C122 C125 120.8(2) . . ?
C124 C123 C122 121.9(2) . . ?
C124 C123 H125 119.0 . . ?
C122 C123 H125 119.0 . . ?
C119 C124 C123 121.14(18) . . ?
C119 C124 H126 119.4 . . ?
C123 C124 H126 119.4 . . ?
C126 C125 C128 111.5(3) . . ?
C126 C125 C127 107.9(2) . . ?
C128 C125 C127 106.4(2) . . ?
C126 C125 C122 109.48(18) . . ?
C128 C125 C122 109.22(18) . . ?
C127 C125 C122 112.4(2) . . ?
C125 C126 H127 109.5 . . ?
C125 C126 H128 109.5 . . ?
H127 C126 H128 109.5 . . ?
C125 C126 H129 109.5 . . ?
H127 C126 H129 109.5 . . ?
H128 C126 H129 109.5 . . ?
C125 C127 H130 109.5 . . ?
C125 C127 H131 109.5 . . ?
H130 C127 H131 109.5 . . ?
C125 C127 H132 109.5 . . ?
H130 C127 H132 109.5 . . ?
H131 C127 H132 109.5 . . ?
C125 C128 H133 109.5 . . ?
C125 C128 H134 109.5 . . ?
H133 C128 H134 109.5 . . ?
C125 C128 H135 109.5 . . ?
H133 C128 H135 109.5 . . ?
H134 C128 H135 109.5 . . ?
C130 C129 C134 117.59(17) . . ?
C130 C129 C106 121.09(15) . . ?
C134 C129 C106 121.29(16) . . ?
C131 C130 C129 121.21(17) . . ?
C131 C130 H136 119.4 . . ?
C129 C130 H136 119.4 . . ?
C130 C131 C132 121.67(17) . . ?
C130 C131 H137 119.2 . . ?
C132 C131 H137 119.2 . . ?
C131 C132 C133 116.46(17) . . ?
C131 C132 C135 123.11(18) . . ?
C133 C132 C135 120.43(17) . . ?
C134 C133 C132 121.98(17) . . ?
C134 C133 H138 119.0 . . ?
C132 C133 H138 119.0 . . ?
C133 C134 C129 121.02(17) . . ?
C133 C134 H139 119.5 . . ?
C129 C134 H139 119.5 . . ?
C138 C135 C136 109.23(19) . . ?
C138 C135 C137 108.8(2) . . ?
C136 C135 C137 108.2(2) . . ?
C138 C135 C132 109.52(18) . . ?
C136 C135 C132 111.82(19) . . ?
C137 C135 C132 109.22(18) . . ?
C135 C136 H140 109.5 . . ?
C135 C136 H141 109.5 . . ?
H140 C136 H141 109.5 . . ?
C135 C136 H142 109.5 . . ?
H140 C136 H142 109.5 . . ?
H141 C136 H142 109.5 . . ?
C135 C137 H143 109.5 . . ?
C135 C137 H144 109.5 . . ?
H143 C137 H144 109.5 . . ?
C135 C137 H145 109.5 . . ?
H143 C137 H145 109.5 . . ?
H144 C137 H145 109.5 . . ?
C135 C138 H146 109.5 . . ?
C135 C138 H147 109.5 . . ?
H146 C138 H147 109.5 . . ?
C135 C138 H148 109.5 . . ?
H146 C138 H148 109.5 . . ?
H147 C138 H148 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 1.145(2) . ?
C1 C2 1.436(3) . ?
C2 C4 1.357(2) . ?
C2 C3 1.431(3) . ?
C3 N2 1.149(2) . ?
C4 C16 1.471(3) . ?
C4 C5 1.478(3) . ?
C5 C6 1.390(3) . ?
C5 C10 1.406(2) . ?
C6 C7 1.386(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.383(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.386(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.386(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.490(3) . ?
C11 C12 1.391(2) . ?
C11 C16 1.410(2) . ?
C12 C13 1.420(3) . ?
C12 C38 1.487(2) . ?
C13 C14 1.386(2) . ?
C13 C17 1.484(2) . ?
C14 C15 1.396(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.404(3) . ?
C15 C25 1.483(2) . ?
C17 C22 1.387(3) . ?
C17 C18 1.396(2) . ?
C18 C19 1.374(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.399(3) . ?
C19 H19 0.9500 . ?
C20 N3 1.390(3) . ?
C20 C21 1.397(3) . ?
C21 C22 1.385(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
N3 C23 1.442(3) . ?
N3 C24 1.448(3) . ?
C23 H23 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C24 H24 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C25 C30 1.391(2) . ?
C25 C26 1.392(3) . ?
C26 C27 1.377(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.396(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.396(3) . ?
C28 C31 1.530(3) . ?
C29 C30 1.377(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.371(5) . ?
C31 C36 1.376(5) . ?
C31 C37 1.561(5) . ?
C31 C33 1.599(5) . ?
C31 C35 1.639(5) . ?
C31 C34 1.653(5) . ?
C32 H32 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C33 H33 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C34 H34 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C35 H35 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C36 H36 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C37 H37 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C38 C43 1.387(3) . ?
C38 C39 1.392(3) . ?
C39 C40 1.386(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.384(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.375(4) . ?
C41 C44 1.537(3) . ?
C42 C43 1.370(3) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 C47 1.507(4) . ?
C44 C45 1.530(5) . ?
C44 C46 1.537(4) . ?
C45 H45 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C46 H46 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C47 H47 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
N4 C48 1.139(3) . ?
C48 C49 1.438(4) . ?
C49 C51 1.360(3) . ?
C49 C50 1.429(4) . ?
C50 N5 1.151(3) . ?
C51 C63 1.474(3) . ?
C51 C52 1.483(3) . ?
C52 C53 1.387(3) . ?
C52 C57 1.411(4) . ?
C53 C54 1.396(4) . ?
C53 H53 0.9500 . ?
C54 C55 1.370(4) . ?
C54 H54 0.9500 . ?
C55 C56 1.375(4) . ?
C55 H55 0.9500 . ?
C56 C57 1.382(3) . ?
C56 H56 0.9500 . ?
C57 C58 1.489(3) . ?
C58 C59 1.385(3) . ?
C58 C63 1.416(3) . ?
C59 C60 1.421(3) . ?
C59 C82 1.494(3) . ?
C60 C61 1.402(3) . ?
C60 C64 1.472(3) . ?
C61 C62 1.391(3) . ?
C61 H61 0.9500 . ?
C62 C63 1.400(3) . ?
C62 C72 1.478(3) . ?
C64 C65 1.390(3) . ?
C64 C69 1.408(3) . ?
C65 C66 1.382(3) . ?
C65 H65 0.9500 . ?
C66 C67 1.400(3) . ?
C66 H66 0.9500 . ?
C67 N6 1.384(3) . ?
C67 C68 1.403(3) . ?
C68 C69 1.367(3) . ?
C68 H68 0.9500 . ?
C69 H69 0.9500 . ?
N6 C70 1.431(3) . ?
N6 C71 1.438(3) . ?
C70 H70 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C71 H71 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C72 C73 1.383(3) . ?
C72 C77 1.400(3) . ?
C73 C74 1.386(3) . ?
C73 H73 0.9500 . ?
C74 C75 1.388(3) . ?
C74 H74 0.9500 . ?
C75 C76 1.395(3) . ?
C75 C78 1.527(3) . ?
C76 C77 1.378(3) . ?
C76 H76 0.9500 . ?
C77 H77 0.9500 . ?
C78 C81 1.501(3) . ?
C78 C79 1.522(3) . ?
C78 C80 1.535(3) . ?
C79 H79 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C80 H80 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C81 H81 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C82 C87 1.380(3) . ?
C82 C83 1.390(3) . ?
C83 C84 1.371(3) . ?
C83 H83 0.9500 . ?
C84 C85 1.387(3) . ?
C84 H84 0.9500 . ?
C85 C86 1.401(3) . ?
C85 C88 1.522(3) . ?
C86 C87 1.377(3) . ?
C86 H86 0.9500 . ?
C87 H87 0.9500 . ?
C88 C91 1.403(13) . ?
C88 C90 1.464(8) . ?
C88 C92 1.499(6) . ?
C88 C94 1.569(11) . ?
C88 C89 1.600(9) . ?
C88 C93 1.609(6) . ?
C89 H89 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C90 H90 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C91 H91 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C92 H92 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C93 H93 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C94 H94 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
N7 C95 1.145(3) . ?
C95 C96 1.437(3) . ?
C96 C98 1.367(3) . ?
C96 C97 1.433(3) . ?
N8 C97 1.143(3) . ?
C98 C110 1.467(3) . ?
C98 C99 1.480(2) . ?
C99 C100 1.394(3) . ?
C99 C104 1.408(3) . ?
C100 C101 1.381(3) . ?
C100 H100 0.9500 . ?
C101 C102 1.377(3) . ?
C101 H101 0.9500 . ?
C102 C103 1.391(3) . ?
C102 H102 0.9500 . ?
C103 C104 1.385(3) . ?
C103 H103 0.9500 . ?
C104 C105 1.482(2) . ?
C105 C106 1.389(3) . ?
C105 C110 1.414(3) . ?
C106 C107 1.422(2) . ?
C106 C129 1.486(3) . ?
C107 C108 1.389(3) . ?
C107 C111 1.485(3) . ?
C108 C109 1.390(3) . ?
C108 H108 0.9500 . ?
C109 C110 1.411(2) . ?
C109 C119 1.488(3) . ?
C111 C116 1.394(3) . ?
C111 C112 1.396(2) . ?
C112 C113 1.373(3) . ?
C112 H112 0.9500 . ?
C113 C114 1.403(3) . ?
C113 H113 0.9500 . ?
C114 N9 1.381(3) . ?
C114 C115 1.404(3) . ?
C115 C116 1.377(3) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
N9 C118 1.438(3) . ?
N9 C117 1.448(3) . ?
C117 H117 0.9800 . ?
C117 H118 0.9800 . ?
C117 H119 0.9800 . ?
C118 H120 0.9800 . ?
C118 H121 0.9800 . ?
C118 H122 0.9800 . ?
C119 C124 1.386(3) . ?
C119 C120 1.397(3) . ?
C120 C121 1.385(3) . ?
C120 H123 0.9500 . ?
C121 C122 1.389(3) . ?
C121 H124 0.9500 . ?
C122 C123 1.396(3) . ?
C122 C125 1.537(3) . ?
C123 C124 1.388(3) . ?
C123 H125 0.9500 . ?
C124 H126 0.9500 . ?
C125 C126 1.497(4) . ?
C125 C128 1.523(4) . ?
C125 C127 1.535(4) . ?
C126 H127 0.9800 . ?
C126 H128 0.9800 . ?
C126 H129 0.9800 . ?
C127 H130 0.9800 . ?
C127 H131 0.9800 . ?
C127 H132 0.9800 . ?
C128 H133 0.9800 . ?
C128 H134 0.9800 . ?
C128 H135 0.9800 . ?
C129 C130 1.387(3) . ?
C129 C134 1.396(3) . ?
C130 C131 1.386(3) . ?
C130 H136 0.9500 . ?
C131 C132 1.392(3) . ?
C131 H137 0.9500 . ?
C132 C133 1.403(3) . ?
C132 C135 1.533(3) . ?
C133 C134 1.372(3) . ?
C133 H138 0.9500 . ?
C134 H139 0.9500 . ?
C135 C138 1.527(3) . ?
C135 C136 1.528(3) . ?
C135 C137 1.532(4) . ?
C136 H140 0.9800 . ?
C136 H141 0.9800 . ?
C136 H142 0.9800 . ?
C137 H143 0.9800 . ?
C137 H144 0.9800 . ?
C137 H145 0.9800 . ?
C138 H146 0.9800 . ?
C138 H147 0.9800 . ?
C138 H148 0.9800 . ?
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
C3 C2 C4 C16 7.3(3) . . . . ?
C1 C2 C4 C16 178.66(16) . . . . ?
C3 C2 C4 C5 -156.06(17) . . . . ?
C1 C2 C4 C5 15.3(3) . . . . ?
C2 C4 C5 C6 -25.4(3) . . . . ?
C16 C4 C5 C6 168.21(19) . . . . ?
C2 C4 C5 C10 152.05(16) . . . . ?
C16 C4 C5 C10 -14.36(18) . . . . ?
C10 C5 C6 C7 -1.8(3) . . . . ?
C4 C5 C6 C7 175.35(19) . . . . ?
C5 C6 C7 C8 0.4(3) . . . . ?
C6 C7 C8 C9 0.5(3) . . . . ?
C7 C8 C9 C10 0.0(3) . . . . ?
C8 C9 C10 C5 -1.4(3) . . . . ?
C8 C9 C10 C11 174.59(19) . . . . ?
C6 C5 C10 C9 2.3(3) . . . . ?
C4 C5 C10 C9 -175.42(16) . . . . ?
C6 C5 C10 C11 -174.54(16) . . . . ?
C4 C5 C10 C11 7.71(19) . . . . ?
C9 C10 C11 C12 0.9(3) . . . . ?
C5 C10 C11 C12 177.29(17) . . . . ?
C9 C10 C11 C16 -174.20(19) . . . . ?
C5 C10 C11 C16 2.15(19) . . . . ?
C16 C11 C12 C13 5.9(2) . . . . ?
C10 C11 C12 C13 -168.67(17) . . . . ?
C16 C11 C12 C38 -176.60(16) . . . . ?
C10 C11 C12 C38 8.9(3) . . . . ?
C11 C12 C13 C14 0.0(2) . . . . ?
C38 C12 C13 C14 -177.54(16) . . . . ?
C11 C12 C13 C17 177.89(15) . . . . ?
C38 C12 C13 C17 0.3(2) . . . . ?
C12 C13 C14 C15 -3.1(3) . . . . ?
C17 C13 C14 C15 178.93(15) . . . . ?
C13 C14 C15 C16 0.3(2) . . . . ?
C13 C14 C15 C25 177.67(16) . . . . ?
C14 C15 C16 C11 5.6(2) . . . . ?
C25 C15 C16 C11 -171.55(15) . . . . ?
C14 C15 C16 C4 -177.25(16) . . . . ?
C25 C15 C16 C4 5.6(3) . . . . ?
C12 C11 C16 C15 -9.0(3) . . . . ?
C10 C11 C16 C15 166.59(15) . . . . ?
C12 C11 C16 C4 173.27(15) . . . . ?
C10 C11 C16 C4 -11.15(18) . . . . ?
C2 C4 C16 C15 32.4(3) . . . . ?
C5 C4 C16 C15 -161.74(17) . . . . ?
C2 C4 C16 C11 -150.19(17) . . . . ?
C5 C4 C16 C11 15.66(18) . . . . ?
C14 C13 C17 C22 44.1(2) . . . . ?
C12 C13 C17 C22 -133.75(18) . . . . ?
C14 C13 C17 C18 -133.87(18) . . . . ?
C12 C13 C17 C18 48.2(2) . . . . ?
C22 C17 C18 C19 0.8(3) . . . . ?
C13 C17 C18 C19 178.87(16) . . . . ?
C17 C18 C19 C20 0.7(3) . . . . ?
C18 C19 C20 N3 175.95(18) . . . . ?
C18 C19 C20 C21 -1.7(3) . . . . ?
N3 C20 C21 C22 -176.44(18) . . . . ?
C19 C20 C21 C22 1.2(3) . . . . ?
C20 C21 C22 C17 0.3(3) . . . . ?
C18 C17 C22 C21 -1.3(3) . . . . ?
C13 C17 C22 C21 -179.43(16) . . . . ?
C21 C20 N3 C23 177.0(2) . . . . ?
C19 C20 N3 C23 -0.5(3) . . . . ?
C21 C20 N3 C24 -26.5(3) . . . . ?
C19 C20 N3 C24 156.0(2) . . . . ?
C14 C15 C25 C30 -136.92(18) . . . . ?
C16 C15 C25 C30 40.2(3) . . . . ?
C14 C15 C25 C26 41.7(2) . . . . ?
C16 C15 C25 C26 -141.19(18) . . . . ?
C30 C25 C26 C27 -2.5(3) . . . . ?
C15 C25 C26 C27 178.85(18) . . . . ?
C25 C26 C27 C28 1.4(3) . . . . ?
C26 C27 C28 C29 0.6(3) . . . . ?
C26 C27 C28 C31 179.7(2) . . . . ?
C27 C28 C29 C30 -1.5(3) . . . . ?
C31 C28 C29 C30 179.45(19) . . . . ?
C28 C29 C30 C25 0.4(3) . . . . ?
C26 C25 C30 C29 1.6(3) . . . . ?
C15 C25 C30 C29 -179.79(17) . . . . ?
C27 C28 C31 C32 -118.5(3) . . . . ?
C29 C28 C31 C32 60.6(4) . . . . ?
C27 C28 C31 C36 55.7(4) . . . . ?
C29 C28 C31 C36 -125.2(4) . . . . ?
C27 C28 C31 C37 -175.4(3) . . . . ?
C29 C28 C31 C37 3.6(3) . . . . ?
C27 C28 C31 C33 11.0(4) . . . . ?
C29 C28 C31 C33 -170.0(3) . . . . ?
C27 C28 C31 C35 -65.9(3) . . . . ?
C29 C28 C31 C35 113.1(3) . . . . ?
C27 C28 C31 C34 119.5(3) . . . . ?
C29 C28 C31 C34 -61.5(3) . . . . ?
C11 C12 C38 C43 -119.3(2) . . . . ?
C13 C12 C38 C43 58.1(2) . . . . ?
C11 C12 C38 C39 64.6(2) . . . . ?
C13 C12 C38 C39 -118.0(2) . . . . ?
C43 C38 C39 C40 -0.6(3) . . . . ?
C12 C38 C39 C40 175.61(17) . . . . ?
C38 C39 C40 C41 0.0(3) . . . . ?
C39 C40 C41 C42 0.9(3) . . . . ?
C39 C40 C41 C44 -177.4(2) . . . . ?
C40 C41 C42 C43 -1.3(3) . . . . ?
C44 C41 C42 C43 177.14(19) . . . . ?
C41 C42 C43 C38 0.7(3) . . . . ?
C39 C38 C43 C42 0.3(3) . . . . ?
C12 C38 C43 C42 -175.94(17) . . . . ?
C42 C41 C44 C47 -69.7(3) . . . . ?
C40 C41 C44 C47 108.6(3) . . . . ?
C42 C41 C44 C45 170.8(3) . . . . ?
C40 C41 C44 C45 -10.9(3) . . . . ?
C42 C41 C44 C46 48.6(3) . . . . ?
C40 C41 C44 C46 -133.1(3) . . . . ?
C50 C49 C51 C63 -10.2(3) . . . . ?
C48 C49 C51 C63 173.9(2) . . . . ?
C50 C49 C51 C52 157.3(2) . . . . ?
C48 C49 C51 C52 -18.6(3) . . . . ?
C49 C51 C52 C53 15.9(3) . . . . ?
C63 C51 C52 C53 -174.3(2) . . . . ?
C49 C51 C52 C57 -160.8(2) . . . . ?
C63 C51 C52 C57 9.0(2) . . . . ?
C57 C52 C53 C54 0.3(3) . . . . ?
C51 C52 C53 C54 -176.1(2) . . . . ?
C52 C53 C54 C55 2.0(3) . . . . ?
C53 C54 C55 C56 -1.6(4) . . . . ?
C54 C55 C56 C57 -1.0(3) . . . . ?
C55 C56 C57 C52 3.2(3) . . . . ?
C55 C56 C57 C58 -177.4(2) . . . . ?
C53 C52 C57 C56 -2.9(3) . . . . ?
C51 C52 C57 C56 174.23(17) . . . . ?
C53 C52 C57 C58 177.64(18) . . . . ?
C51 C52 C57 C58 -5.2(2) . . . . ?
C56 C57 C58 C59 -0.4(3) . . . . ?
C52 C57 C58 C59 178.94(18) . . . . ?
C56 C57 C58 C63 180.0(2) . . . . ?
C52 C57 C58 C63 -0.7(2) . . . . ?
C63 C58 C59 C60 0.6(3) . . . . ?
C57 C58 C59 C60 -178.92(17) . . . . ?
C63 C58 C59 C82 179.78(16) . . . . ?
C57 C58 C59 C82 0.2(3) . . . . ?
C58 C59 C60 C61 -6.2(2) . . . . ?
C82 C59 C60 C61 174.61(16) . . . . ?
C58 C59 C60 C64 174.71(16) . . . . ?
C82 C59 C60 C64 -4.4(3) . . . . ?
C59 C60 C61 C62 3.8(3) . . . . ?
C64 C60 C61 C62 -177.06(16) . . . . ?
C60 C61 C62 C63 4.3(3) . . . . ?
C60 C61 C62 C72 -168.71(17) . . . . ?
C61 C62 C63 C58 -10.0(3) . . . . ?
C72 C62 C63 C58 162.72(17) . . . . ?
C61 C62 C63 C51 171.40(18) . . . . ?
C72 C62 C63 C51 -15.9(3) . . . . ?
C59 C58 C63 C62 7.8(3) . . . . ?
C57 C58 C63 C62 -172.60(16) . . . . ?
C59 C58 C63 C51 -173.32(16) . . . . ?
C57 C58 C63 C51 6.3(2) . . . . ?
C49 C51 C63 C62 -21.3(3) . . . . ?
C52 C51 C63 C62 169.36(19) . . . . ?
C49 C51 C63 C58 160.0(2) . . . . ?
C52 C51 C63 C58 -9.4(2) . . . . ?
C61 C60 C64 C65 42.7(2) . . . . ?
C59 C60 C64 C65 -138.23(19) . . . . ?
C61 C60 C64 C69 -136.1(2) . . . . ?
C59 C60 C64 C69 43.0(3) . . . . ?
C69 C64 C65 C66 -0.9(3) . . . . ?
C60 C64 C65 C66 -179.72(19) . . . . ?
C64 C65 C66 C67 0.1(3) . . . . ?
C65 C66 C67 N6 -177.96(19) . . . . ?
C65 C66 C67 C68 0.8(3) . . . . ?
N6 C67 C68 C69 177.7(2) . . . . ?
C66 C67 C68 C69 -1.0(3) . . . . ?
C67 C68 C69 C64 0.3(3) . . . . ?
C65 C64 C69 C68 0.6(3) . . . . ?
C60 C64 C69 C68 179.45(19) . . . . ?
C66 C67 N6 C70 -17.3(3) . . . . ?
C68 C67 N6 C70 164.0(2) . . . . ?
C66 C67 N6 C71 -171.8(2) . . . . ?
C68 C67 N6 C71 9.5(3) . . . . ?
C61 C62 C72 C73 -51.3(3) . . . . ?
C63 C62 C72 C73 136.1(2) . . . . ?
C61 C62 C72 C77 126.27(19) . . . . ?
C63 C62 C72 C77 -46.3(3) . . . . ?
C77 C72 C73 C74 2.8(3) . . . . ?
C62 C72 C73 C74 -179.52(18) . . . . ?
C72 C73 C74 C75 -1.3(3) . . . . ?
C73 C74 C75 C76 -1.3(3) . . . . ?
C73 C74 C75 C78 -179.12(18) . . . . ?
C74 C75 C76 C77 2.4(3) . . . . ?
C78 C75 C76 C77 -179.80(17) . . . . ?
C75 C76 C77 C72 -0.8(3) . . . . ?
C73 C72 C77 C76 -1.8(3) . . . . ?
C62 C72 C77 C76 -179.51(17) . . . . ?
C74 C75 C78 C81 -132.1(2) . . . . ?
C76 C75 C78 C81 50.1(3) . . . . ?
C74 C75 C78 C79 -9.1(3) . . . . ?
C76 C75 C78 C79 173.15(19) . . . . ?
C74 C75 C78 C80 107.5(2) . . . . ?
C76 C75 C78 C80 -70.2(2) . . . . ?
C58 C59 C82 C87 -109.7(2) . . . . ?
C60 C59 C82 C87 69.4(2) . . . . ?
C58 C59 C82 C83 73.9(3) . . . . ?
C60 C59 C82 C83 -107.0(2) . . . . ?
C87 C82 C83 C84 -0.3(3) . . . . ?
C59 C82 C83 C84 176.2(2) . . . . ?
C82 C83 C84 C85 -1.2(4) . . . . ?
C83 C84 C85 C86 1.9(3) . . . . ?
C83 C84 C85 C88 -174.5(2) . . . . ?
C84 C85 C86 C87 -1.1(3) . . . . ?
C88 C85 C86 C87 175.37(18) . . . . ?
C85 C86 C87 C82 -0.5(3) . . . . ?
C83 C82 C87 C86 1.2(3) . . . . ?
C59 C82 C87 C86 -175.32(18) . . . . ?
C84 C85 C88 C91 -156.4(7) . . . . ?
C86 C85 C88 C91 27.4(8) . . . . ?
C84 C85 C88 C90 68.7(7) . . . . ?
C86 C85 C88 C90 -107.5(7) . . . . ?
C84 C85 C88 C92 -5.1(5) . . . . ?
C86 C85 C88 C92 178.7(4) . . . . ?
C84 C85 C88 C94 -130.7(5) . . . . ?
C86 C85 C88 C94 53.1(5) . . . . ?
C84 C85 C88 C89 -42.3(7) . . . . ?
C86 C85 C88 C89 141.5(7) . . . . ?
C84 C85 C88 C93 115.6(4) . . . . ?
C86 C85 C88 C93 -60.6(5) . . . . ?
C97 C96 C98 C110 -174.35(19) . . . . ?
C95 C96 C98 C110 10.8(3) . . . . ?
C97 C96 C98 C99 15.0(3) . . . . ?
C95 C96 C98 C99 -159.80(19) . . . . ?
C96 C98 C99 C100 -13.2(3) . . . . ?
C110 C98 C99 C100 174.43(19) . . . . ?
C96 C98 C99 C104 163.67(17) . . . . ?
C110 C98 C99 C104 -8.71(19) . . . . ?
C104 C99 C100 C101 0.5(3) . . . . ?
C98 C99 C100 C101 177.06(19) . . . . ?
C99 C100 C101 C102 -0.1(3) . . . . ?
C100 C101 C102 C103 -0.1(3) . . . . ?
C101 C102 C103 C104 0.0(3) . . . . ?
C102 C103 C104 C99 0.4(3) . . . . ?
C102 C103 C104 C105 177.73(18) . . . . ?
C100 C99 C104 C103 -0.6(3) . . . . ?
C98 C99 C104 C103 -177.91(16) . . . . ?
C100 C99 C104 C105 -178.57(16) . . . . ?
C98 C99 C104 C105 4.16(19) . . . . ?
C103 C104 C105 C106 1.4(3) . . . . ?
C99 C104 C105 C106 179.00(17) . . . . ?
C103 C104 C105 C110 -175.42(18) . . . . ?
C99 C104 C105 C110 2.18(19) . . . . ?
C110 C105 C106 C107 2.0(2) . . . . ?
C104 C105 C106 C107 -174.39(16) . . . . ?
C110 C105 C106 C129 -179.61(16) . . . . ?
C104 C105 C106 C129 4.0(3) . . . . ?
C105 C106 C107 C108 3.0(2) . . . . ?
C129 C106 C107 C108 -175.39(16) . . . . ?
C105 C106 C107 C111 179.48(15) . . . . ?
C129 C106 C107 C111 1.1(3) . . . . ?
C106 C107 C108 C109 -2.9(3) . . . . ?
C111 C107 C108 C109 -179.52(17) . . . . ?
C107 C108 C109 C110 -2.3(3) . . . . ?
C107 C108 C109 C119 171.66(17) . . . . ?
C108 C109 C110 C105 7.2(2) . . . . ?
C119 C109 C110 C105 -166.17(17) . . . . ?
C108 C109 C110 C98 -176.17(17) . . . . ?
C119 C109 C110 C98 10.5(3) . . . . ?
C106 C105 C110 C109 -7.3(3) . . . . ?
C104 C105 C110 C109 169.70(15) . . . . ?
C106 C105 C110 C98 175.27(15) . . . . ?
C104 C105 C110 C98 -7.68(18) . . . . ?
C96 C98 C110 C109 21.1(3) . . . . ?
C99 C98 C110 C109 -166.87(18) . . . . ?
C96 C98 C110 C105 -161.92(18) . . . . ?
C99 C98 C110 C105 10.08(18) . . . . ?
C108 C107 C111 C116 -136.51(19) . . . . ?
C106 C107 C111 C116 47.0(3) . . . . ?
C108 C107 C111 C112 41.5(2) . . . . ?
C106 C107 C111 C112 -134.93(18) . . . . ?
C116 C111 C112 C113 -1.2(3) . . . . ?
C107 C111 C112 C113 -179.43(16) . . . . ?
C111 C112 C113 C114 1.1(3) . . . . ?
C112 C113 C114 N9 -179.85(17) . . . . ?
C112 C113 C114 C115 0.1(3) . . . . ?
N9 C114 C115 C116 178.83(17) . . . . ?
C113 C114 C115 C116 -1.2(3) . . . . ?
C114 C115 C116 C111 1.0(3) . . . . ?
C112 C111 C116 C115 0.2(3) . . . . ?
C107 C111 C116 C115 178.30(16) . . . . ?
C113 C114 N9 C118 -169.34(18) . . . . ?
C115 C114 N9 C118 10.7(3) . . . . ?
C113 C114 N9 C117 9.5(3) . . . . ?
C115 C114 N9 C117 -170.52(17) . . . . ?
C108 C109 C119 C124 -126.51(19) . . . . ?
C110 C109 C119 C124 46.7(3) . . . . ?
C108 C109 C119 C120 47.6(2) . . . . ?
C110 C109 C119 C120 -139.15(19) . . . . ?
C124 C119 C120 C121 0.0(3) . . . . ?
C109 C119 C120 C121 -174.35(17) . . . . ?
C119 C120 C121 C122 1.0(3) . . . . ?
C120 C121 C122 C123 -1.3(3) . . . . ?
C120 C121 C122 C125 178.45(19) . . . . ?
C121 C122 C123 C124 0.7(3) . . . . ?
C125 C122 C123 C124 -179.11(18) . . . . ?
C120 C119 C124 C123 -0.7(3) . . . . ?
C109 C119 C124 C123 173.61(17) . . . . ?
C122 C123 C124 C119 0.3(3) . . . . ?
C121 C122 C125 C126 112.8(3) . . . . ?
C123 C122 C125 C126 -67.4(3) . . . . ?
C121 C122 C125 C128 -124.9(3) . . . . ?
C123 C122 C125 C128 54.9(3) . . . . ?
C121 C122 C125 C127 -7.1(3) . . . . ?
C123 C122 C125 C127 172.7(2) . . . . ?
C105 C106 C129 C130 -109.1(2) . . . . ?
C107 C106 C129 C130 69.3(2) . . . . ?
C105 C106 C129 C134 72.9(2) . . . . ?
C107 C106 C129 C134 -108.7(2) . . . . ?
C134 C129 C130 C131 2.3(3) . . . . ?
C106 C129 C130 C131 -175.77(17) . . . . ?
C129 C130 C131 C132 -0.4(3) . . . . ?
C130 C131 C132 C133 -2.0(3) . . . . ?
C130 C131 C132 C135 177.72(17) . . . . ?
C131 C132 C133 C134 2.4(3) . . . . ?
C135 C132 C133 C134 -177.26(18) . . . . ?
C132 C133 C134 C129 -0.6(3) . . . . ?
C130 C129 C134 C133 -1.8(3) . . . . ?
C106 C129 C134 C133 176.22(17) . . . . ?
C131 C132 C135 C138 115.1(2) . . . . ?
C133 C132 C135 C138 -65.3(2) . . . . ?
C131 C132 C135 C136 -6.2(3) . . . . ?
C133 C132 C135 C136 173.5(2) . . . . ?
C131 C132 C135 C137 -125.9(2) . . . . ?
C133 C132 C135 C137 53.8(3) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.084 0.064 0.438 58 3 ' '
2 0.083 0.935 0.562 59 3 ' '
3 0.133 0.897 0.258 10 0 ' '
4 0.160 0.179 0.686 8 0 ' '
5 0.500 0.500 1.000 186 56 ' '
6 0.840 0.821 0.314 8 0 ' '
7 0.867 0.103 0.742 10 0 ' '
