#------------------------------------------------------------------------------
#$Date: 2021-09-07 01:04:56 +0200 (mar 07 de sep de 2021) $
#$Revision: 268984 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/82/7708201.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_7708201
loop_
_publ_author_name
'Vrána, Jan'
'Němec, Vlastimil'
'Samsonov, Maksim Andreevich'
'R°užička, Aleš'
_publ_section_title
;
 On the edge of the steric repulsion and reactivity of bulky anilines; a
 case study of chloro(imino)phosphine synthesis
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02445K
_journal_year                    2021
_chemical_formula_sum            'C47 H41 N'
_chemical_formula_weight         619.81
_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-2017/1
_audit_update_record
;
2021-06-02 deposited with the CCDC.	2021-09-03 downloaded from the CCDC.
;
_cell_angle_alpha                111.979(2)
_cell_angle_beta                 96.405(2)
_cell_angle_gamma                104.882(2)
_cell_formula_units_Z            4
_cell_length_a                   13.6239(5)
_cell_length_b                   16.2204(6)
_cell_length_c                   18.3295(8)
_cell_measurement_reflns_used    122452
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     3531.4(3)
_computing_cell_refinement       'APEX3 v2016.9-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service vV6.2.3'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 - Venture'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0900
_diffrn_reflns_av_unetI/netI     0.0547
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            122452
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.375
_diffrn_reflns_theta_min         2.226
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_description       block
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.478
_exptl_crystal_size_mid          0.256
_exptl_crystal_size_min          0.225
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     867
_refine_ls_number_reflns         17644
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1069
_refine_ls_R_factor_gt           0.0608
_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)+(0.0540P)²+1.3363P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1260
_refine_ls_wR_factor_ref         0.1451
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11544
_reflns_number_total             17644
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt02445k2.cif
_cod_data_source_block           jvr171130N1
_cod_original_cell_volume        3531.4(2)
_cod_database_code               7708201
_shelx_shelxl_version_number     2017/1
_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   0.969
_shelx_estimated_absorpt_t_max   0.985
_exptl_absorpt_special_details
;
The ratio of minimum to maximum
apparent transmission was 0.937
;
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
C1 C 0.16983(12) 0.21495(11) 0.99085(9) 0.0233(3) Uani 1 1 d . . . . .
N1 N 0.20375(10) 0.27267(10) 0.94876(9) 0.0279(3) Uani 1 1 d . . . . .
C2 C 0.22704(12) 0.16119(11) 1.00918(10) 0.0258(3) Uani 1 1 d . . . . .
C4 C 0.10037(12) 0.11182(11) 1.08061(10) 0.0247(3) Uani 1 1 d . . . . .
C3 C 0.19201(13) 0.11228(11) 1.05455(10) 0.0271(3) Uani 1 1 d . . . . .
H3 H 0.232350 0.078016 1.068114 0.033 Uiso 1 1 calc R U . . .
C5 C 0.04393(12) 0.16354(10) 1.06097(9) 0.0233(3) Uani 1 1 d . . . . .
H5 H -0.019677 0.163410 1.077610 0.028 Uiso 1 1 calc R U . . .
C6 C 0.07731(11) 0.21561(10) 1.01772(9) 0.0217(3) Uani 1 1 d . . . . .
C7 C 0.32782(12) 0.15518(12) 0.98162(10) 0.0292(4) Uani 1 1 d . . . . .
H7 H 0.352173 0.209178 0.966793 0.035 Uiso 1 1 calc R U . . .
C9 C 0.36381(17) 0.07469(18) 0.84622(13) 0.0495(5) Uani 1 1 d . . . . .
H9 H 0.413308 0.133157 0.856111 0.059 Uiso 1 1 calc R U . . .
C8 C 0.31068(13) 0.06691(14) 0.90543(11) 0.0340(4) Uani 1 1 d . . . . .
C00Y C 0.54216(13) 0.60514(11) 0.62844(12) 0.0327(4) Uani 1 1 d . . . . .
H00A H 0.560859 0.610566 0.579943 0.049 Uiso 1 1 calc R U . . .
H00B H 0.605843 0.625458 0.670046 0.049 Uiso 1 1 calc R U . . .
H00C H 0.499261 0.644951 0.648871 0.049 Uiso 1 1 calc R U . . .
C11 C 0.2755(2) -0.0875(2) 0.75871(14) 0.0660(8) Uani 1 1 d . . . . .
H11 H 0.262029 -0.139706 0.708249 0.079 Uiso 1 1 calc R U . . .
C10 C 0.3451(2) -0.0019(2) 0.77328(14) 0.0654(8) Uani 1 1 d . . . . .
H10 H 0.380597 0.004722 0.733010 0.078 Uiso 1 1 calc R U . . .
C13 C 0.24248(14) -0.02030(14) 0.89048(12) 0.0400(5) Uani 1 1 d . . . . .
H13 H 0.206979 -0.027599 0.930552 0.048 Uiso 1 1 calc R U . . .
C12 C 0.22535(17) -0.09716(17) 0.81768(13) 0.0536(6) Uani 1 1 d . . . . .
H12 H 0.178838 -0.156694 0.808479 0.064 Uiso 1 1 calc R U . . .
C14 C 0.41346(12) 0.17137(12) 1.05165(10) 0.0284(4) Uani 1 1 d . . . . .
C15 C 0.45461(15) 0.26064(13) 1.11487(12) 0.0381(4) Uani 1 1 d . . . . .
H15 H 0.427631 0.308857 1.114014 0.046 Uiso 1 1 calc R U . . .
C16 C 0.53396(15) 0.28029(14) 1.17877(12) 0.0416(5) Uani 1 1 d . . . . .
H16 H 0.561963 0.341851 1.221064 0.050 Uiso 1 1 calc R U . . .
C17 C 0.57249(14) 0.21049(15) 1.18112(12) 0.0397(4) Uani 1 1 d . . . . .
H17 H 0.627515 0.223905 1.224816 0.048 Uiso 1 1 calc R U . . .
C19 C 0.45225(13) 0.10187(13) 1.05542(11) 0.0322(4) Uani 1 1 d . . . . .
H19 H 0.424571 0.040178 1.013297 0.039 Uiso 1 1 calc R U . . .
C18 C 0.53116(14) 0.12137(14) 1.12011(11) 0.0379(4) Uani 1 1 d . . . . .
H18 H 0.556786 0.072905 1.122268 0.045 Uiso 1 1 calc R U . . .
C1A C 0.36678(12) 0.31456(10) 0.56431(9) 0.0219(3) Uani 1 1 d . . . . .
N1A N 0.31378(10) 0.21735(9) 0.54578(8) 0.0246(3) Uani 1 1 d . . . . .
C20 C 0.01652(12) 0.27749(10) 1.00413(9) 0.0221(3) Uani 1 1 d . . . . .
H20 H 0.031638 0.285173 0.954468 0.027 Uiso 1 1 calc R U . . .
C21 C -0.10077(12) 0.22997(11) 0.98581(10) 0.0256(3) Uani 1 1 d . . . . .
C22 C -0.15878(14) 0.24606(13) 1.04388(13) 0.0373(4) Uani 1 1 d . . . . .
H22 H -0.125579 0.290496 1.097880 0.045 Uiso 1 1 calc R U . . .
C23 C -0.26498(16) 0.19797(15) 1.02409(17) 0.0524(6) Uani 1 1 d . . . . .
H23 H -0.303852 0.209742 1.064618 0.063 Uiso 1 1 calc R U . . .
C24 C -0.31416(16) 0.13369(16) 0.94659(18) 0.0592(7) Uani 1 1 d . . . . .
H24 H -0.386936 0.101024 0.933216 0.071 Uiso 1 1 calc R U . . .
C25 C -0.25761(17) 0.11686(15) 0.88852(16) 0.0578(6) Uani 1 1 d . . . . .
H25 H -0.291302 0.071938 0.834764 0.069 Uiso 1 1 calc R U . . .
C27 C 0.05424(12) 0.37594(11) 1.07260(10) 0.0237(3) Uani 1 1 d . . . . .
C26 C -0.15164(15) 0.16484(13) 0.90755(12) 0.0404(4) Uani 1 1 d . . . . .
H26 H -0.113446 0.152992 0.866567 0.048 Uiso 1 1 calc R U . . .
C29 C 0.04905(16) 0.53488(12) 1.12289(12) 0.0391(4) Uani 1 1 d . . . . .
H29 H 0.018902 0.579432 1.117095 0.047 Uiso 1 1 calc R U . . .
C28 C 0.01186(13) 0.44282(11) 1.06572(11) 0.0298(4) Uani 1 1 d . . . . .
H28 H -0.043710 0.424829 1.020861 0.036 Uiso 1 1 calc R U . . .
C2A C 0.31474(12) 0.38004(10) 0.56728(9) 0.0223(3) Uani 1 1 d . . . . .
C30 C 0.12952(17) 0.56232(13) 1.18814(12) 0.0446(5) Uani 1 1 d . . . . .
H30 H 0.156206 0.625955 1.226835 0.054 Uiso 1 1 calc R U . . .
C31 C 0.17112(16) 0.49674(13) 1.19691(12) 0.0417(5) Uani 1 1 d . . . . .
H31 H 0.226092 0.515198 1.242323 0.050 Uiso 1 1 calc R U . . .
C32 C 0.13345(13) 0.40388(11) 1.13999(10) 0.0307(4) Uani 1 1 d . . . . .
H32 H 0.162081 0.359123 1.147202 0.037 Uiso 1 1 calc R U . . .
C33 C 0.20260(14) 0.22180(14) 0.86305(11) 0.0377(4) Uani 1 1 d . . . . .
H33A H 0.227374 0.167857 0.857135 0.045 Uiso 1 1 calc R U . . .
H33B H 0.252513 0.264171 0.846877 0.045 Uiso 1 1 calc R U . . .
C34 C 0.09768(14) 0.18603(13) 0.80638(11) 0.0324(4) Uani 1 1 d . . . . .
C35 C 0.03984(19) 0.09169(15) 0.77322(13) 0.0540(6) Uani 1 1 d . . . . .
H35 H 0.066091 0.050141 0.788465 0.065 Uiso 1 1 calc R U . . .
C36 C -0.0538(2) 0.0567(2) 0.71925(17) 0.0799(9) Uani 1 1 d . . . . .
H36 H -0.091905 -0.008458 0.697513 0.096 Uiso 1 1 calc R U . . .
C37 C -0.0927(2) 0.1143(3) 0.69652(16) 0.0888(11) Uani 1 1 d . . . . .
H37 H -0.158385 0.089704 0.659291 0.107 Uiso 1 1 calc R U . . .
C38 C -0.0367(2) 0.2094(3) 0.72755(17) 0.0830(10) Uani 1 1 d . . . . .
H38 H -0.063359 0.249837 0.710882 0.100 Uiso 1 1 calc R U . . .
C39 C 0.05892(18) 0.24544(16) 0.78335(13) 0.0527(6) Uani 1 1 d . . . . .
H39 H 0.097142 0.310606 0.805355 0.063 Uiso 1 1 calc R U . . .
C40 C 0.29746(14) 0.35541(13) 0.99526(13) 0.0389(4) Uani 1 1 d . . . . .
H40A H 0.360084 0.335220 0.991237 0.047 Uiso 1 1 calc R U . . .
H40B H 0.294621 0.380604 1.052937 0.047 Uiso 1 1 calc R U . . .
C3A C 0.37341(12) 0.47348(11) 0.58991(10) 0.0248(3) Uani 1 1 d . . . . .
H3A H 0.337942 0.517676 0.593325 0.030 Uiso 1 1 calc R U . . .
C41 C 0.30886(14) 0.43269(13) 0.96716(12) 0.0368(4) Uani 1 1 d . . . . .
C42 C 0.3782(2) 0.44619(19) 0.9203(2) 0.0789(9) Uani 1 1 d . . . . .
H42 H 0.418024 0.404989 0.904309 0.095 Uiso 1 1 calc R U . . .
C43 C 0.3909(3) 0.5188(2) 0.8960(2) 0.0940(11) Uani 1 1 d . . . . .
H43 H 0.437780 0.526134 0.862508 0.113 Uiso 1 1 calc R U . . .
C44 C 0.3359(2) 0.57967(18) 0.92040(18) 0.0665(7) Uani 1 1 d . . . . .
H44 H 0.345286 0.630355 0.904874 0.080 Uiso 1 1 calc R U . . .
C45 C 0.26746(17) 0.56735(16) 0.96707(16) 0.0559(6) Uani 1 1 d . . . . .
H45 H 0.229285 0.609803 0.984372 0.067 Uiso 1 1 calc R U . . .
C46 C 0.25325(15) 0.49384(14) 0.98935(13) 0.0436(5) Uani 1 1 d . . . . .
H46 H 0.203852 0.485270 1.020777 0.052 Uiso 1 1 calc R U . . .
C47 C 0.06398(14) 0.05723(12) 1.12885(11) 0.0313(4) Uani 1 1 d . . . . .
H47A H 0.010977 -0.003038 1.092898 0.047 Uiso 1 1 calc R U . . .
H47B H 0.033885 0.093323 1.170879 0.047 Uiso 1 1 calc R U . . .
H47C H 0.123394 0.045915 1.154150 0.047 Uiso 1 1 calc R U . . .
C4A C 0.48139(12) 0.50428(10) 0.60760(10) 0.0256(3) Uani 1 1 d . . . . .
C5A C 0.53140(12) 0.43881(11) 0.60375(10) 0.0263(3) Uani 1 1 d . . . . .
H5A H 0.605534 0.458676 0.615713 0.032 Uiso 1 1 calc R U . . .
C6A C 0.47669(12) 0.34507(10) 0.58298(10) 0.0240(3) Uani 1 1 d . . . . .
C7A C 0.19574(12) 0.35315(11) 0.54522(10) 0.0241(3) Uani 1 1 d . . . . .
H7A H 0.167404 0.292235 0.549485 0.029 Uiso 1 1 calc R U . . .
C8A C 0.15566(12) 0.42386(12) 0.60574(10) 0.0280(4) Uani 1 1 d . . . . .
C9A C 0.1654(2) 0.43070(18) 0.68362(13) 0.0568(6) Uani 1 1 d . . . . .
H9A H 0.198715 0.393138 0.699223 0.068 Uiso 1 1 calc R U . . .
C10A C 0.1273(2) 0.4915(2) 0.73932(14) 0.0696(7) Uani 1 1 d . . . . .
H10A H 0.134891 0.495379 0.792788 0.083 Uiso 1 1 calc R U . . .
C11A C 0.07887(17) 0.54601(17) 0.71808(14) 0.0547(6) Uani 1 1 d . . . . .
H11A H 0.051581 0.586834 0.756167 0.066 Uiso 1 1 calc R U . . .
C12A C 0.07019(17) 0.54115(16) 0.64177(13) 0.0511(5) Uani 1 1 d . . . . .
H12A H 0.038132 0.579864 0.626863 0.061 Uiso 1 1 calc R U . . .
C13A C 0.10792(15) 0.47993(14) 0.58568(12) 0.0402(4) Uani 1 1 d . . . . .
H13A H 0.100615 0.476721 0.532439 0.048 Uiso 1 1 calc R U . . .
C14A C 0.15321(12) 0.33478(11) 0.45804(10) 0.0250(3) Uani 1 1 d . . . . .
C15A C 0.06100(14) 0.26222(13) 0.41466(12) 0.0389(4) Uani 1 1 d . . . . .
H15A H 0.024547 0.227146 0.440460 0.047 Uiso 1 1 calc R U . . .
C16A C 0.02080(16) 0.23976(15) 0.33424(13) 0.0499(5) Uani 1 1 d . . . . .
H16A H -0.042021 0.188959 0.305231 0.060 Uiso 1 1 calc R U . . .
C17A C 0.07142(16) 0.29062(15) 0.29643(12) 0.0458(5) Uani 1 1 d . . . . .
H17A H 0.044519 0.274867 0.241116 0.055 Uiso 1 1 calc R U . . .
C18A C 0.16118(15) 0.36438(15) 0.33927(12) 0.0414(5) Uani 1 1 d . . . . .
H18A H 0.195655 0.400919 0.313806 0.050 Uiso 1 1 calc R U . . .
C19A C 0.20223(13) 0.38627(12) 0.41933(11) 0.0321(4) Uani 1 1 d . . . . .
H19A H 0.264906 0.437353 0.448030 0.039 Uiso 1 1 calc R U . . .
C20A C 0.53673(12) 0.27770(11) 0.58278(10) 0.0269(4) Uani 1 1 d . . . . .
H20A H 0.489327 0.213411 0.544750 0.032 Uiso 1 1 calc R U . . .
C21A C 0.56194(13) 0.27493(12) 0.66458(11) 0.0316(4) Uani 1 1 d . . . . .
C22A C 0.59675(17) 0.20268(14) 0.66893(14) 0.0497(5) Uani 1 1 d . . . . .
H22A H 0.602026 0.155786 0.620779 0.060 Uiso 1 1 calc R U . . .
C23A C 0.6236(2) 0.19815(16) 0.74171(16) 0.0633(7) Uani 1 1 d . . . . .
H23A H 0.648069 0.148926 0.743353 0.076 Uiso 1 1 calc R U . . .
C24A C 0.61508(19) 0.26450(18) 0.81204(16) 0.0596(6) Uani 1 1 d . . . . .
H24A H 0.632859 0.260871 0.862106 0.071 Uiso 1 1 calc R U . . .
C25A C 0.58067(17) 0.33609(18) 0.80927(14) 0.0532(6) Uani 1 1 d . . . . .
H25A H 0.574535 0.382135 0.857581 0.064 Uiso 1 1 calc R U . . .
C26A C 0.55474(14) 0.34127(14) 0.73569(12) 0.0390(4) Uani 1 1 d . . . . .
H26A H 0.531705 0.391403 0.734566 0.047 Uiso 1 1 calc R U . . .
C27A C 0.63229(13) 0.29662(11) 0.54776(10) 0.0282(4) Uani 1 1 d . . . . .
C28A C 0.61814(15) 0.28493(13) 0.46801(11) 0.0369(4) Uani 1 1 d . . . . .
H28A H 0.549371 0.263930 0.435953 0.044 Uiso 1 1 calc R U . . .
C29A C 0.70269(18) 0.30339(14) 0.43435(13) 0.0481(5) Uani 1 1 d . . . . .
H29A H 0.691559 0.295554 0.379724 0.058 Uiso 1 1 calc R U . . .
C30A C 0.80319(17) 0.33317(15) 0.47991(16) 0.0527(6) Uani 1 1 d . . . . .
H30A H 0.861165 0.345429 0.456678 0.063 Uiso 1 1 calc R U . . .
C31A C 0.81866(16) 0.34486(15) 0.55837(15) 0.0519(6) Uani 1 1 d . . . . .
H31A H 0.887639 0.365449 0.589946 0.062 Uiso 1 1 calc R U . . .
C32A C 0.73408(14) 0.32681(13) 0.59231(12) 0.0386(4) Uani 1 1 d . . . . .
H32A H 0.745997 0.335268 0.647090 0.046 Uiso 1 1 calc R U . . .
C33A C 0.24831(12) 0.15896(11) 0.46354(10) 0.0266(3) Uani 1 1 d . . . . .
H33C H 0.203488 0.192760 0.449648 0.032 Uiso 1 1 calc R U . . .
H33D H 0.202136 0.099971 0.462100 0.032 Uiso 1 1 calc R U . . .
C34A C 0.31225(12) 0.13536(10) 0.40129(10) 0.0262(3) Uani 1 1 d . . . . .
C35A C 0.31021(14) 0.16714(11) 0.34112(11) 0.0324(4) Uani 1 1 d . . . . .
H35A H 0.268392 0.205254 0.338982 0.039 Uiso 1 1 calc R U . . .
C36A C 0.36895(15) 0.14380(13) 0.28353(11) 0.0404(5) Uani 1 1 d . . . . .
H36A H 0.366643 0.165646 0.242180 0.048 Uiso 1 1 calc R U . . .
C37A C 0.43018(15) 0.08923(13) 0.28653(12) 0.0423(5) Uani 1 1 d . . . . .
H37A H 0.471015 0.074154 0.247748 0.051 Uiso 1 1 calc R U . . .
C38A C 0.43236(15) 0.05643(13) 0.34568(12) 0.0402(5) Uani 1 1 d . . . . .
H38A H 0.474423 0.018426 0.347539 0.048 Uiso 1 1 calc R U . . .
C39A C 0.37340(13) 0.07871(12) 0.40244(11) 0.0324(4) Uani 1 1 d . . . . .
H39A H 0.374586 0.055128 0.442690 0.039 Uiso 1 1 calc R U . . .
C40A C 0.27263(15) 0.20120(12) 0.61187(11) 0.0334(4) Uani 1 1 d . . . . .
H40C H 0.212231 0.224304 0.618909 0.040 Uiso 1 1 calc R U . . .
H40D H 0.327124 0.237433 0.662863 0.040 Uiso 1 1 calc R U . . .
C41A C 0.23909(15) 0.09876(12) 0.59544(11) 0.0352(4) Uani 1 1 d . . . . .
C42A C 0.30915(16) 0.04894(14) 0.58394(12) 0.0410(5) Uani 1 1 d . . . . .
H42A H 0.380871 0.080913 0.590872 0.049 Uiso 1 1 calc R U . . .
C43A C 0.27579(19) -0.04676(15) 0.56248(14) 0.0517(6) Uani 1 1 d . . . . .
H43A H 0.323976 -0.080679 0.553622 0.062 Uiso 1 1 calc R U . . .
C44A C 0.1722(2) -0.09248(16) 0.55406(18) 0.0688(8) Uani 1 1 d . . . . .
H44A H 0.148544 -0.158367 0.538626 0.083 Uiso 1 1 calc R U . . .
C45A C 0.1031(2) -0.04328(17) 0.5679(2) 0.0819(9) Uani 1 1 d . . . . .
H45A H 0.031961 -0.074892 0.563158 0.098 Uiso 1 1 calc R U . . .
C46A C 0.13646(18) 0.05204(15) 0.58856(16) 0.0572(6) Uani 1 1 d . . . . .
H46A H 0.088076 0.085709 0.598141 0.069 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C6 C1 C2 118.54(14) . . ?
C6 C1 N1 118.07(13) . . ?
C2 C1 N1 123.34(14) . . ?
C1 N1 C33 115.83(14) . . ?
C1 N1 C40 114.33(13) . . ?
C33 N1 C40 114.84(14) . . ?
C3 C2 C1 119.53(14) . . ?
C3 C2 C7 118.17(14) . . ?
C1 C2 C7 122.29(14) . . ?
C3 C4 C5 117.61(14) . . ?
C3 C4 C47 120.96(14) . . ?
C5 C4 C47 121.43(14) . . ?
C4 C3 C2 122.27(15) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
C4 C5 C6 122.17(14) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C5 C6 C1 119.83(14) . . ?
C5 C6 C20 119.61(13) . . ?
C1 C6 C20 120.46(13) . . ?
C8 C7 C14 114.29(13) . . ?
C8 C7 C2 112.84(14) . . ?
C14 C7 C2 110.82(14) . . ?
C8 C7 H7 106.1 . . ?
C14 C7 H7 106.1 . . ?
C2 C7 H7 106.1 . . ?
C10 C9 C8 120.6(2) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C13 C8 C9 118.17(19) . . ?
C13 C8 C7 123.44(16) . . ?
C9 C8 C7 118.35(18) . . ?
C4A C00Y H00A 109.5 . . ?
C4A C00Y H00B 109.5 . . ?
H00A C00Y H00B 109.5 . . ?
C4A C00Y H00C 109.5 . . ?
H00A C00Y H00C 109.5 . . ?
H00B C00Y H00C 109.5 . . ?
C10 C11 C12 119.6(2) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C11 C10 C9 120.4(2) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C8 C13 C12 120.8(2) . . ?
C8 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C11 C12 C13 120.3(2) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C19 C14 C15 118.29(16) . . ?
C19 C14 C7 123.37(16) . . ?
C15 C14 C7 118.35(15) . . ?
C16 C15 C14 121.08(18) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C17 C16 C15 119.86(19) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C18 C17 C16 119.84(18) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C14 C19 C18 120.61(17) . . ?
C14 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C17 C18 C19 120.30(18) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C6A C1A C2A 119.06(13) . . ?
C6A C1A N1A 117.25(13) . . ?
C2A C1A N1A 123.65(13) . . ?
C1A N1A C33A 116.52(12) . . ?
C1A N1A C40A 114.74(12) . . ?
C33A N1A C40A 116.54(13) . . ?
C21 C20 C27 113.12(13) . . ?
C21 C20 C6 111.78(12) . . ?
C27 C20 C6 112.24(12) . . ?
C21 C20 H20 106.4 . . ?
C27 C20 H20 106.4 . . ?
C6 C20 H20 106.4 . . ?
C22 C21 C26 118.21(17) . . ?
C22 C21 C20 123.31(16) . . ?
C26 C21 C20 118.44(16) . . ?
C21 C22 C23 120.7(2) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C24 C23 C22 120.5(2) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 119.4(2) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C24 C25 C26 120.5(2) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C32 C27 C28 117.98(15) . . ?
C32 C27 C20 123.01(14) . . ?
C28 C27 C20 118.91(14) . . ?
C25 C26 C21 120.7(2) . . ?
C25 C26 H26 119.7 . . ?
C21 C26 H26 119.7 . . ?
C30 C29 C28 120.26(17) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C29 C28 C27 121.22(16) . . ?
C29 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C3A C2A C1A 119.13(14) . . ?
C3A C2A C7A 117.86(13) . . ?
C1A C2A C7A 123.01(13) . . ?
C29 C30 C31 119.41(17) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 H30 120.3 . . ?
C30 C31 C32 120.59(17) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C27 C32 C31 120.50(16) . . ?
C27 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
N1 C33 C34 114.44(14) . . ?
N1 C33 H33A 108.7 . . ?
C34 C33 H33A 108.7 . . ?
N1 C33 H33B 108.7 . . ?
C34 C33 H33B 108.7 . . ?
H33A C33 H33B 107.6 . . ?
C39 C34 C35 118.5(2) . . ?
C39 C34 C33 120.94(18) . . ?
C35 C34 C33 120.48(18) . . ?
C36 C35 C34 121.7(3) . . ?
C36 C35 H35 119.1 . . ?
C34 C35 H35 119.1 . . ?
C37 C36 C35 120.3(3) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C36 C37 C38 120.0(2) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C37 C38 C39 119.7(3) . . ?
C37 C38 H38 120.1 . . ?
C39 C38 H38 120.1 . . ?
C34 C39 C38 119.7(2) . . ?
C34 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
N1 C40 C41 113.77(15) . . ?
N1 C40 H40A 108.8 . . ?
C41 C40 H40A 108.8 . . ?
N1 C40 H40B 108.8 . . ?
C41 C40 H40B 108.8 . . ?
H40A C40 H40B 107.7 . . ?
C4A C3A C2A 122.44(14) . . ?
C4A C3A H3A 118.8 . . ?
C2A C3A H3A 118.8 . . ?
C46 C41 C42 117.69(18) . . ?
C46 C41 C40 121.30(17) . . ?
C42 C41 C40 120.98(18) . . ?
C41 C42 C43 121.2(2) . . ?
C41 C42 H42 119.4 . . ?
C43 C42 H42 119.4 . . ?
C44 C43 C42 119.8(2) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C45 C44 C43 119.6(2) . . ?
C45 C44 H44 120.2 . . ?
C43 C44 H44 120.2 . . ?
C44 C45 C46 120.4(2) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C41 C46 C45 121.34(19) . . ?
C41 C46 H46 119.3 . . ?
C45 C46 H46 119.3 . . ?
C4 C47 H47A 109.5 . . ?
C4 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C4 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C3A C4A C5A 117.70(14) . . ?
C3A C4A C00Y 120.93(14) . . ?
C5A C4A C00Y 121.36(14) . . ?
C4A C5A C6A 122.22(14) . . ?
C4A C5A H5A 118.9 . . ?
C6A C5A H5A 118.9 . . ?
C5A C6A C1A 119.43(14) . . ?
C5A C6A C20A 119.41(14) . . ?
C1A C6A C20A 121.14(13) . . ?
C14A C7A C2A 112.83(13) . . ?
C14A C7A C8A 112.25(13) . . ?
C2A C7A C8A 112.14(13) . . ?
C14A C7A H7A 106.3 . . ?
C2A C7A H7A 106.3 . . ?
C8A C7A H7A 106.3 . . ?
C13A C8A C9A 117.85(17) . . ?
C13A C8A C7A 123.05(16) . . ?
C9A C8A C7A 119.08(16) . . ?
C8A C9A C10A 120.9(2) . . ?
C8A C9A H9A 119.6 . . ?
C10A C9A H9A 119.6 . . ?
C11A C10A C9A 120.5(2) . . ?
C11A C10A H10A 119.7 . . ?
C9A C10A H10A 119.7 . . ?
C12A C11A C10A 119.3(2) . . ?
C12A C11A H11A 120.4 . . ?
C10A C11A H11A 120.4 . . ?
C11A C12A C13A 120.3(2) . . ?
C11A C12A H12A 119.8 . . ?
C13A C12A H12A 119.8 . . ?
C8A C13A C12A 121.16(19) . . ?
C8A C13A H13A 119.4 . . ?
C12A C13A H13A 119.4 . . ?
C19A C14A C15A 117.78(16) . . ?
C19A C14A C7A 123.62(14) . . ?
C15A C14A C7A 118.61(15) . . ?
C14A C15A C16A 121.19(19) . . ?
C14A C15A H15A 119.4 . . ?
C16A C15A H15A 119.4 . . ?
C17A C16A C15A 120.20(18) . . ?
C17A C16A H16A 119.9 . . ?
C15A C16A H16A 119.9 . . ?
C18A C17A C16A 119.26(19) . . ?
C18A C17A H17A 120.4 . . ?
C16A C17A H17A 120.4 . . ?
C17A C18A C19A 120.67(19) . . ?
C17A C18A H18A 119.7 . . ?
C19A C18A H18A 119.7 . . ?
C14A C19A C18A 120.87(17) . . ?
C14A C19A H19A 119.6 . . ?
C18A C19A H19A 119.6 . . ?
C21A C20A C6A 113.06(14) . . ?
C21A C20A C27A 113.29(13) . . ?
C6A C20A C27A 110.91(13) . . ?
C21A C20A H20A 106.3 . . ?
C6A C20A H20A 106.3 . . ?
C27A C20A H20A 106.3 . . ?
C26A C21A C22A 117.61(18) . . ?
C26A C21A C20A 123.65(16) . . ?
C22A C21A C20A 118.72(17) . . ?
C23A C22A C21A 121.3(2) . . ?
C23A C22A H22A 119.4 . . ?
C21A C22A H22A 119.4 . . ?
C24A C23A C22A 120.4(2) . . ?
C24A C23A H23A 119.8 . . ?
C22A C23A H23A 119.8 . . ?
C25A C24A C23A 119.5(2) . . ?
C25A C24A H24A 120.3 . . ?
C23A C24A H24A 120.3 . . ?
C24A C25A C26A 120.1(2) . . ?
C24A C25A H25A 119.9 . . ?
C26A C25A H25A 119.9 . . ?
C21A C26A C25A 121.17(19) . . ?
C21A C26A H26A 119.4 . . ?
C25A C26A H26A 119.4 . . ?
C28A C27A C32A 117.63(17) . . ?
C28A C27A C20A 119.09(15) . . ?
C32A C27A C20A 123.27(16) . . ?
C29A C28A C27A 121.01(18) . . ?
C29A C28A H28A 119.5 . . ?
C27A C28A H28A 119.5 . . ?
C30A C29A C28A 120.2(2) . . ?
C30A C29A H29A 119.9 . . ?
C28A C29A H29A 119.9 . . ?
C31A C30A C29A 119.6(2) . . ?
C31A C30A H30A 120.2 . . ?
C29A C30A H30A 120.2 . . ?
C30A C31A C32A 120.3(2) . . ?
C30A C31A H31A 119.9 . . ?
C32A C31A H31A 119.9 . . ?
C31A C32A C27A 121.27(19) . . ?
C31A C32A H32A 119.4 . . ?
C27A C32A H32A 119.4 . . ?
N1A C33A C34A 112.33(13) . . ?
N1A C33A H33C 109.1 . . ?
C34A C33A H33C 109.1 . . ?
N1A C33A H33D 109.1 . . ?
C34A C33A H33D 109.1 . . ?
H33C C33A H33D 107.9 . . ?
C35A C34A C39A 118.46(16) . . ?
C35A C34A C33A 121.38(15) . . ?
C39A C34A C33A 120.15(15) . . ?
C34A C35A C36A 120.62(17) . . ?
C34A C35A H35A 119.7 . . ?
C36A C35A H35A 119.7 . . ?
C37A C36A C35A 120.05(18) . . ?
C37A C36A H36A 120.0 . . ?
C35A C36A H36A 120.0 . . ?
C36A C37A C38A 120.00(18) . . ?
C36A C37A H37A 120.0 . . ?
C38A C37A H37A 120.0 . . ?
C37A C38A C39A 120.09(18) . . ?
C37A C38A H38A 120.0 . . ?
C39A C38A H38A 120.0 . . ?
C38A C39A C34A 120.76(17) . . ?
C38A C39A H39A 119.6 . . ?
C34A C39A H39A 119.6 . . ?
N1A C40A C41A 111.83(14) . . ?
N1A C40A H40C 109.2 . . ?
C41A C40A H40C 109.2 . . ?
N1A C40A H40D 109.2 . . ?
C41A C40A H40D 109.2 . . ?
H40C C40A H40D 107.9 . . ?
C46A C41A C42A 118.77(18) . . ?
C46A C41A C40A 119.96(18) . . ?
C42A C41A C40A 121.22(17) . . ?
C43A C42A C41A 120.73(19) . . ?
C43A C42A H42A 119.6 . . ?
C41A C42A H42A 119.6 . . ?
C44A C43A C42A 119.4(2) . . ?
C44A C43A H43A 120.3 . . ?
C42A C43A H43A 120.3 . . ?
C45A C44A C43A 120.2(2) . . ?
C45A C44A H44A 119.9 . . ?
C43A C44A H44A 119.9 . . ?
C44A C45A C46A 120.2(2) . . ?
C44A C45A H45A 119.9 . . ?
C46A C45A H45A 119.9 . . ?
C41A C46A C45A 120.6(2) . . ?
C41A C46A H46A 119.7 . . ?
C45A C46A H46A 119.7 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.405(2) . ?
C1 C2 1.411(2) . ?
C1 N1 1.443(2) . ?
N1 C33 1.472(2) . ?
N1 C40 1.476(2) . ?
C2 C3 1.392(2) . ?
C2 C7 1.529(2) . ?
C4 C3 1.385(2) . ?
C4 C5 1.386(2) . ?
C4 C47 1.507(2) . ?
C3 H3 0.9500 . ?
C5 C6 1.390(2) . ?
C5 H5 0.9500 . ?
C6 C20 1.524(2) . ?
C7 C8 1.521(3) . ?
C7 C14 1.528(2) . ?
C7 H7 1.0000 . ?
C9 C10 1.383(3) . ?
C9 C8 1.396(3) . ?
C9 H9 0.9500 . ?
C8 C13 1.385(3) . ?
C00Y C4A 1.508(2) . ?
C00Y H00A 0.9800 . ?
C00Y H00B 0.9800 . ?
C00Y H00C 0.9800 . ?
C11 C10 1.374(4) . ?
C11 C12 1.377(4) . ?
C11 H11 0.9500 . ?
C10 H10 0.9500 . ?
C13 C12 1.387(3) . ?
C13 H13 0.9500 . ?
C12 H12 0.9500 . ?
C14 C19 1.382(2) . ?
C14 C15 1.391(3) . ?
C15 C16 1.380(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.377(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.374(3) . ?
C17 H17 0.9500 . ?
C19 C18 1.386(2) . ?
C19 H19 0.9500 . ?
C18 H18 0.9500 . ?
C1A C6A 1.408(2) . ?
C1A C2A 1.409(2) . ?
C1A N1A 1.4431(19) . ?
N1A C33A 1.470(2) . ?
N1A C40A 1.471(2) . ?
C20 C21 1.521(2) . ?
C20 C27 1.524(2) . ?
C20 H20 1.0000 . ?
C21 C22 1.382(2) . ?
C21 C26 1.386(2) . ?
C22 C23 1.387(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.369(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.369(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.385(3) . ?
C25 H25 0.9500 . ?
C27 C32 1.388(2) . ?
C27 C28 1.391(2) . ?
C26 H26 0.9500 . ?
C29 C30 1.374(3) . ?
C29 C28 1.381(2) . ?
C29 H29 0.9500 . ?
C28 H28 0.9500 . ?
C2A C3A 1.393(2) . ?
C2A C7A 1.530(2) . ?
C30 C31 1.377(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.388(2) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.500(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C39 1.379(3) . ?
C34 C35 1.382(3) . ?
C35 C36 1.362(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.350(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.389(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.396(3) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C41 1.504(2) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C3A C4A 1.383(2) . ?
C3A H3A 0.9500 . ?
C41 C46 1.370(3) . ?
C41 C42 1.376(3) . ?
C42 C43 1.385(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.365(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.360(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.375(3) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C4A C5A 1.387(2) . ?
C5A C6A 1.391(2) . ?
C5A H5A 0.9500 . ?
C6A C20A 1.523(2) . ?
C7A C14A 1.525(2) . ?
C7A C8A 1.532(2) . ?
C7A H7A 1.0000 . ?
C8A C13A 1.373(3) . ?
C8A C9A 1.378(3) . ?
C9A C10A 1.382(3) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.368(3) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.361(3) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.387(3) . ?
C12A H12A 0.9500 . ?
C13A H13A 0.9500 . ?
C14A C19A 1.382(2) . ?
C14A C15A 1.383(2) . ?
C15A C16A 1.386(3) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.371(3) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.369(3) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.385(3) . ?
C18A H18A 0.9500 . ?
C19A H19A 0.9500 . ?
C20A C21A 1.520(2) . ?
C20A C27A 1.526(2) . ?
C20A H20A 1.0000 . ?
C21A C26A 1.378(3) . ?
C21A C22A 1.397(3) . ?
C22A C23A 1.377(3) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.375(4) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.375(3) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.394(3) . ?
C25A H25A 0.9500 . ?
C26A H26A 0.9500 . ?
C27A C28A 1.386(3) . ?
C27A C32A 1.389(2) . ?
C28A C29A 1.385(3) . ?
C28A H28A 0.9500 . ?
C29A C30A 1.382(3) . ?
C29A H29A 0.9500 . ?
C30A C31A 1.362(3) . ?
C30A H30A 0.9500 . ?
C31A C32A 1.387(3) . ?
C31A H31A 0.9500 . ?
C32A H32A 0.9500 . ?
C33A C34A 1.508(2) . ?
C33A H33C 0.9900 . ?
C33A H33D 0.9900 . ?
C34A C35A 1.382(2) . ?
C34A C39A 1.394(2) . ?
C35A C36A 1.394(3) . ?
C35A H35A 0.9500 . ?
C36A C37A 1.374(3) . ?
C36A H36A 0.9500 . ?
C37A C38A 1.376(3) . ?
C37A H37A 0.9500 . ?
C38A C39A 1.383(3) . ?
C38A H38A 0.9500 . ?
C39A H39A 0.9500 . ?
C40A C41A 1.505(2) . ?
C40A H40C 0.9900 . ?
C40A H40D 0.9900 . ?
C41A C46A 1.375(3) . ?
C41A C42A 1.386(3) . ?
C42A C43A 1.383(3) . ?
C42A H42A 0.9500 . ?
C43A C44A 1.376(3) . ?
C43A H43A 0.9500 . ?
C44A C45A 1.369(4) . ?
C44A H44A 0.9500 . ?
C45A C46A 1.379(3) . ?
C45A H45A 0.9500 . ?
C46A H46A 0.9500 . ?
