#------------------------------------------------------------------------------
#$Date: 2020-10-06 12:49:25 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257681 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/97/7059782.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_7059782
loop_
_publ_author_name
'Paolino, Marco'
'Reale, Annalisa'
'Razzano, Vincenzo'
'Giorgi, Gianluca'
'Giuliani, Germano'
'Villafiorita-Monteleone, Francesca'
'Botta, Chiara'
'Coppola, Carmen'
'Sinicropi, Adalgisa'
'Cappelli, Andrea'
_publ_section_title
;
 Design, synthesis, structure, and photophysical features of highly
 emissive cinnamic derivatives
;
_journal_issue                   32
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              13644
_journal_page_last               13653
_journal_paper_doi               10.1039/D0NJ02429E
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C29 H25 N O2'
_chemical_formula_sum            'C29 H25 N O2'
_chemical_formula_weight         419.50
_chemical_name_systematic
;
Ethyl (E)-3-[4'-(diphenylamino)-[1,1'-biphenyl]-4-yl]acrylate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2020-06-19 deposited with the CCDC.	2020-07-13 downloaded from the CCDC.
;
_cell_angle_alpha                97.500(5)
_cell_angle_beta                 91.855(5)
_cell_angle_gamma                90.003(5)
_cell_formula_units_Z            4
_cell_length_a                   10.2256(6)
_cell_length_b                   10.6901(7)
_cell_length_c                   20.4388(14)
_cell_measurement_reflns_used    7491
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.8190
_cell_measurement_theta_min      1.9430
_cell_volume                     2213.9(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46b (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46b (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46b (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.832
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0863
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.832
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            27719
_diffrn_reflns_point_group_measured_fraction_full 0.866
_diffrn_reflns_point_group_measured_fraction_max 0.683
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.228
_diffrn_reflns_theta_min         1.921
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46b (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_description       prism
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1158
_refine_ls_number_reflns         27719
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0895
_refine_ls_R_factor_gt           0.0771
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1259P)²+0.5981P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1961
_refine_ls_wR_factor_ref         0.2050
_reflns_Friedel_coverage         0.643
_reflns_Friedel_fraction_full    0.733
_reflns_Friedel_fraction_max     0.535
_reflns_number_gt                22952
_reflns_number_total             27719
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj02429e2.cif
_cod_data_source_block           VC1780
_cod_depositor_comments
;Adding full bibliography for 7059782--7059783.cif.

 Adding full bibliography for 7059782--7059783.cif.
;
_cod_database_code               7059782
_shelx_shelxl_version_number     2018/1
_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.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.509
_oxdiff_exptl_absorpt_empirical_full_max 2.351
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'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
C1A C -0.0409(5) 0.1063(5) 0.4584(3) 0.0246(12) Uani 1 1 d . . . . .
C2A C -0.0007(5) 0.0026(5) 0.4171(3) 0.0253(12) Uani 1 1 d . . . . .
H2A H -0.038426 -0.077407 0.420555 0.030 Uiso 1 1 calc R U . . .
C3A C 0.0928(5) 0.0111(5) 0.3708(3) 0.0253(12) Uani 1 1 d . . . . .
H3A H 0.117479 -0.062406 0.342728 0.030 Uiso 1 1 calc R U . . .
C4A C 0.1519(5) 0.1272(5) 0.3647(3) 0.0224(11) Uani 1 1 d . . . . .
C5A C 0.1138(5) 0.2313(5) 0.4069(3) 0.0234(11) Uani 1 1 d . . . . .
H5A H 0.153869 0.310640 0.404535 0.028 Uiso 1 1 calc R U . . .
C6A C 0.0183(5) 0.2225(5) 0.4527(3) 0.0258(12) Uani 1 1 d . . . . .
H6A H -0.007203 0.296004 0.480590 0.031 Uiso 1 1 calc R U . . .
C7A C -0.1411(5) 0.0917(6) 0.5063(3) 0.0272(12) Uani 1 1 d . . . . .
H7A H -0.171198 0.007952 0.507468 0.033 Uiso 1 1 calc R U . . .
C8A C -0.1955(5) 0.1806(6) 0.5484(3) 0.0292(13) Uani 1 1 d . . . . .
H8A H -0.172217 0.266726 0.548646 0.035 Uiso 1 1 calc R U . . .
C9A C -0.2919(6) 0.1446(6) 0.5947(3) 0.0320(13) Uani 1 1 d . . . . .
C10A C -0.4253(6) 0.2170(6) 0.6836(3) 0.0357(15) Uani 1 1 d . . . . .
H10A H -0.387003 0.155070 0.710702 0.043 Uiso 1 1 calc R U . . .
H10B H -0.507694 0.181539 0.662067 0.043 Uiso 1 1 calc R U . . .
C11A C -0.4508(6) 0.3372(6) 0.7253(3) 0.0394(16) Uani 1 1 d . . . . .
H11A H -0.368172 0.372337 0.745367 0.059 Uiso 1 1 calc R U . . .
H11B H -0.510422 0.322404 0.760065 0.059 Uiso 1 1 calc R U . . .
H11C H -0.490678 0.396889 0.698055 0.059 Uiso 1 1 calc R U . . .
C12A C 0.2485(5) 0.1376(5) 0.3134(3) 0.0232(12) Uani 1 1 d . . . . .
C13A C 0.3326(5) 0.0386(5) 0.2939(3) 0.0253(12) Uani 1 1 d . . . . .
H13A H 0.327875 -0.036030 0.314349 0.030 Uiso 1 1 calc R U . . .
C14A C 0.4231(5) 0.0454(5) 0.2455(3) 0.0259(12) Uani 1 1 d . . . . .
H14A H 0.480200 -0.023416 0.233761 0.031 Uiso 1 1 calc R U . . .
C15A C 0.4303(5) 0.1532(5) 0.2141(3) 0.0234(12) Uani 1 1 d . . . . .
C16A C 0.3476(5) 0.2533(5) 0.2328(3) 0.0240(12) Uani 1 1 d . . . . .
H16A H 0.351420 0.327284 0.211690 0.029 Uiso 1 1 calc R U . . .
C17A C 0.2589(5) 0.2458(5) 0.2824(3) 0.0248(12) Uani 1 1 d . . . . .
H17A H 0.204297 0.315895 0.295490 0.030 Uiso 1 1 calc R U . . .
N1A N 0.5196(4) 0.1553(4) 0.1621(3) 0.0269(11) Uani 1 1 d . . . . .
C19A C 0.5567(5) 0.0412(5) 0.1253(3) 0.0244(12) Uani 1 1 d . . . . .
C20A C 0.4616(5) -0.0446(5) 0.0981(3) 0.0266(12) Uani 1 1 d . . . . .
H20A H 0.371831 -0.025271 0.104261 0.032 Uiso 1 1 calc R U . . .
C21A C 0.4957(6) -0.1573(6) 0.0625(3) 0.0327(14) Uani 1 1 d . . . . .
H21A H 0.429243 -0.214831 0.044260 0.039 Uiso 1 1 calc R U . . .
C22A C 0.6262(6) -0.1878(6) 0.0528(3) 0.0323(14) Uani 1 1 d . . . . .
H22A H 0.649760 -0.265865 0.028380 0.039 Uiso 1 1 calc R U . . .
C23A C 0.7223(5) -0.1011(6) 0.0797(3) 0.0298(13) Uani 1 1 d . . . . .
H23A H 0.812097 -0.120220 0.073462 0.036 Uiso 1 1 calc R U . . .
C24A C 0.6872(5) 0.0116(6) 0.1150(3) 0.0279(12) Uani 1 1 d . . . . .
H24A H 0.753341 0.069945 0.132737 0.033 Uiso 1 1 calc R U . . .
C25A C 0.5793(5) 0.2708(5) 0.1493(3) 0.0259(12) Uani 1 1 d . . . . .
C26A C 0.6113(5) 0.2820(5) 0.0844(3) 0.0310(14) Uani 1 1 d . . . . .
H26A H 0.593324 0.214538 0.050200 0.037 Uiso 1 1 calc R U . . .
C27A C 0.6701(6) 0.3929(6) 0.0700(4) 0.0355(15) Uani 1 1 d . . . . .
H27A H 0.692708 0.400737 0.026024 0.043 Uiso 1 1 calc R U . . .
C28A C 0.6951(5) 0.4908(6) 0.1198(4) 0.0353(15) Uani 1 1 d . . . . .
H28A H 0.734244 0.566400 0.109893 0.042 Uiso 1 1 calc R U . . .
C29A C 0.6637(6) 0.4798(6) 0.1837(4) 0.0352(14) Uani 1 1 d . . . . .
H29A H 0.681783 0.547608 0.217703 0.042 Uiso 1 1 calc R U . . .
C30A C 0.6053(5) 0.3696(5) 0.1988(3) 0.0278(12) Uani 1 1 d . . . . .
H30A H 0.583424 0.362334 0.243015 0.033 Uiso 1 1 calc R U . . .
O1A O -0.3308(5) 0.0386(4) 0.5977(3) 0.0448(13) Uani 1 1 d . . . . .
O2A O -0.3342(4) 0.2448(4) 0.6344(2) 0.0342(10) Uani 1 1 d . . . . .
C1B C 0.3951(5) 0.1634(5) 0.4973(3) 0.0243(12) Uani 1 1 d . . . . .
C2B C 0.3272(6) 0.0688(5) 0.5238(3) 0.0286(13) Uani 1 1 d . . . . .
H2B H 0.337512 -0.016953 0.505700 0.034 Uiso 1 1 calc R U . . .
C3B C 0.2452(5) 0.0991(5) 0.5763(3) 0.0289(13) Uani 1 1 d . . . . .
H3B H 0.199071 0.033833 0.593178 0.035 Uiso 1 1 calc R U . . .
C4B C 0.2295(5) 0.2233(5) 0.6045(3) 0.0228(11) Uani 1 1 d . . . . .
C5B C 0.2960(5) 0.3182(5) 0.5774(3) 0.0284(13) Uani 1 1 d . . . . .
H5B H 0.284660 0.404029 0.595154 0.034 Uiso 1 1 calc R U . . .
C6B C 0.3778(5) 0.2879(5) 0.5253(3) 0.0246(12) Uani 1 1 d . . . . .
H6B H 0.423247 0.353383 0.508160 0.030 Uiso 1 1 calc R U . . .
C7B C 0.4858(5) 0.1280(5) 0.4443(3) 0.0251(12) Uani 1 1 d . . . . .
H7B H 0.493509 0.040193 0.430008 0.030 Uiso 1 1 calc R U . . .
C8B C 0.5592(5) 0.2038(5) 0.4137(3) 0.0278(13) Uani 1 1 d . . . . .
H8B H 0.552608 0.292730 0.424588 0.033 Uiso 1 1 calc R U . . .
C9B C 0.6490(5) 0.1516(6) 0.3638(3) 0.0260(12) Uani 1 1 d . . . . .
C10B C 0.8171(6) 0.1961(6) 0.2925(3) 0.0316(13) Uani 1 1 d . . . . .
H10C H 0.771444 0.158474 0.251140 0.038 Uiso 1 1 calc R U . . .
H10D H 0.872635 0.130430 0.309092 0.038 Uiso 1 1 calc R U . . .
C11B C 0.8998(6) 0.3047(6) 0.2796(3) 0.0370(15) Uani 1 1 d . . . . .
H11D H 0.844607 0.367824 0.261531 0.056 Uiso 1 1 calc R U . . .
H11E H 0.966194 0.274940 0.247723 0.056 Uiso 1 1 calc R U . . .
H11F H 0.942889 0.342790 0.320923 0.056 Uiso 1 1 calc R U . . .
C12B C 0.1462(5) 0.2579(5) 0.6622(3) 0.0235(12) Uani 1 1 d . . . . .
C13B C 0.0392(5) 0.1839(5) 0.6747(3) 0.0278(12) Uani 1 1 d . . . . .
H13B H 0.017593 0.110922 0.644582 0.033 Uiso 1 1 calc R U . . .
C14B C -0.0357(5) 0.2132(5) 0.7291(3) 0.0283(13) Uani 1 1 d . . . . .
H14B H -0.109070 0.161998 0.735209 0.034 Uiso 1 1 calc R U . . .
C15B C -0.0049(5) 0.3178(5) 0.7757(3) 0.0257(12) Uani 1 1 d . . . . .
C16B C 0.1024(5) 0.3925(5) 0.7639(3) 0.0244(12) Uani 1 1 d . . . . .
H16B H 0.126088 0.463860 0.794717 0.029 Uiso 1 1 calc R U . . .
C17B C 0.1734(5) 0.3636(5) 0.7081(3) 0.0242(12) Uani 1 1 d . . . . .
H17B H 0.243574 0.417615 0.700547 0.029 Uiso 1 1 calc R U . . .
N1B N -0.0773(5) 0.3441(4) 0.8331(3) 0.0288(11) Uani 1 1 d . . . . .
C19B C -0.1361(5) 0.2438(5) 0.8618(3) 0.0275(13) Uani 1 1 d . . . . .
C20B C -0.0631(6) 0.1410(6) 0.8747(3) 0.0347(14) Uani 1 1 d . . . . .
H20B H 0.025728 0.133680 0.862504 0.042 Uiso 1 1 calc R U . . .
C21B C -0.1218(6) 0.0476(6) 0.9061(4) 0.0400(16) Uani 1 1 d . . . . .
H21B H -0.072775 -0.024237 0.914841 0.048 Uiso 1 1 calc R U . . .
C22B C -0.2497(6) 0.0592(6) 0.9242(3) 0.0376(15) Uani 1 1 d . . . . .
H22B H -0.287638 -0.003338 0.946708 0.045 Uiso 1 1 calc R U . . .
C23B C -0.3235(6) 0.1604(6) 0.9101(3) 0.0339(14) Uani 1 1 d . . . . .
H23B H -0.412686 0.166687 0.921751 0.041 Uiso 1 1 calc R U . . .
C24B C -0.2669(6) 0.2529(5) 0.8787(3) 0.0306(13) Uani 1 1 d . . . . .
H24B H -0.317384 0.322889 0.868652 0.037 Uiso 1 1 calc R U . . .
C25B C -0.0929(5) 0.4678(5) 0.8662(3) 0.0263(12) Uani 1 1 d . . . . .
C26B C -0.0912(5) 0.4883(5) 0.9339(3) 0.0259(12) Uani 1 1 d . . . . .
H26B H -0.076344 0.419411 0.958215 0.031 Uiso 1 1 calc R U . . .
C27B C -0.1107(5) 0.6071(5) 0.9672(3) 0.0274(12) Uani 1 1 d . . . . .
H27B H -0.112645 0.619750 1.014081 0.033 Uiso 1 1 calc R U . . .
C28B C -0.1276(5) 0.7091(5) 0.9310(3) 0.0282(13) Uani 1 1 d . . . . .
H28B H -0.139782 0.791797 0.953259 0.034 Uiso 1 1 calc R U . . .
C29B C -0.1266(5) 0.6894(5) 0.8643(3) 0.0271(13) Uani 1 1 d . . . . .
H29B H -0.137752 0.759180 0.840216 0.033 Uiso 1 1 calc R U . . .
C30B C -0.1096(5) 0.5686(5) 0.8298(3) 0.0262(12) Uani 1 1 d . . . . .
H30B H -0.109351 0.555807 0.782896 0.031 Uiso 1 1 calc R U . . .
O1B O 0.6623(4) 0.0410(4) 0.3441(2) 0.0327(10) Uani 1 1 d . . . . .
O2B O 0.7225(4) 0.2411(4) 0.3411(2) 0.0304(9) Uani 1 1 d . . . . .
C1C C 0.6040(5) 0.6719(5) 0.5008(3) 0.0220(11) Uani 1 1 d . . . . .
C2C C 0.6765(5) 0.5689(5) 0.4732(3) 0.0253(12) Uani 1 1 d . . . . .
H2C H 0.669412 0.490847 0.490367 0.030 Uiso 1 1 calc R U . . .
C3C C 0.7585(5) 0.5776(5) 0.4215(3) 0.0279(13) Uani 1 1 d . . . . .
H3C H 0.808290 0.506488 0.404403 0.033 Uiso 1 1 calc R U . . .
C4C C 0.7686(5) 0.6920(5) 0.3939(3) 0.0236(11) Uani 1 1 d . . . . .
C5C C 0.6976(5) 0.7936(5) 0.4224(3) 0.0237(11) Uani 1 1 d . . . . .
H5C H 0.703947 0.871843 0.405379 0.028 Uiso 1 1 calc R U . . .
C6C C 0.6178(5) 0.7850(5) 0.4747(3) 0.0264(12) Uani 1 1 d . . . . .
H6C H 0.571414 0.857364 0.493297 0.032 Uiso 1 1 calc R U . . .
C7C C 0.5139(5) 0.6569(5) 0.5537(3) 0.0252(12) Uani 1 1 d . . . . .
H7C H 0.507806 0.574385 0.565941 0.030 Uiso 1 1 calc R U . . .
C8C C 0.4406(5) 0.7432(5) 0.5862(3) 0.0272(12) Uani 1 1 d . . . . .
H8C H 0.445149 0.828691 0.578357 0.033 Uiso 1 1 calc R U . . .
C9C C 0.3510(5) 0.7046(6) 0.6353(3) 0.0265(12) Uani 1 1 d . . . . .
C10C C 0.1845(5) 0.7646(6) 0.7095(3) 0.0311(13) Uani 1 1 d . . . . .
H10E H 0.232566 0.736207 0.747702 0.037 Uiso 1 1 calc R U . . .
H10F H 0.128258 0.694227 0.688502 0.037 Uiso 1 1 calc R U . . .
C11C C 0.1022(6) 0.8769(6) 0.7321(4) 0.0394(16) Uani 1 1 d . . . . .
H11G H 0.158900 0.947184 0.751078 0.059 Uiso 1 1 calc R U . . .
H11H H 0.042542 0.855549 0.765549 0.059 Uiso 1 1 calc R U . . .
H11I H 0.051356 0.901495 0.694366 0.059 Uiso 1 1 calc R U . . .
C12C C 0.8523(5) 0.7003(5) 0.3371(3) 0.0238(11) Uani 1 1 d . . . . .
C13C C 0.9681(5) 0.6327(5) 0.3280(3) 0.0259(12) Uani 1 1 d . . . . .
H13C H 0.994979 0.579413 0.359661 0.031 Uiso 1 1 calc R U . . .
C14C C 1.0453(5) 0.6409(5) 0.2744(3) 0.0282(13) Uani 1 1 d . . . . .
H14C H 1.124420 0.594529 0.269816 0.034 Uiso 1 1 calc R U . . .
C15C C 1.0066(5) 0.7176(5) 0.2269(3) 0.0231(11) Uani 1 1 d . . . . .
C16C C 0.8917(5) 0.7860(5) 0.2347(3) 0.0225(11) Uani 1 1 d . . . . .
H16C H 0.864460 0.837966 0.202526 0.027 Uiso 1 1 calc R U . . .
C17C C 0.8160(5) 0.7789(5) 0.2896(3) 0.0241(11) Uani 1 1 d . . . . .
H17C H 0.738727 0.827914 0.294959 0.029 Uiso 1 1 calc R U . . .
N1C N 1.0857(4) 0.7194(4) 0.1706(2) 0.0271(10) Uani 1 1 d . . . . .
C19C C 1.1405(5) 0.6038(5) 0.1423(3) 0.0237(11) Uani 1 1 d . . . . .
C20C C 1.0611(5) 0.4984(5) 0.1275(3) 0.0300(13) Uani 1 1 d . . . . .
H20C H 0.970414 0.504078 0.136141 0.036 Uiso 1 1 calc R U . . .
C21C C 1.1134(6) 0.3851(6) 0.1004(3) 0.0373(15) Uani 1 1 d . . . . .
H21C H 1.058621 0.312869 0.090396 0.045 Uiso 1 1 calc R U . . .
C22C C 1.2455(6) 0.3765(6) 0.0876(3) 0.0362(15) Uani 1 1 d . . . . .
H22C H 1.281640 0.298484 0.068983 0.043 Uiso 1 1 calc R U . . .
C23C C 1.3251(6) 0.4827(6) 0.1022(3) 0.0322(14) Uani 1 1 d . . . . .
H23C H 1.415737 0.477333 0.093399 0.039 Uiso 1 1 calc R U . . .
C24C C 1.2729(5) 0.5955(5) 0.1293(3) 0.0275(12) Uani 1 1 d . . . . .
H24C H 1.327427 0.667891 0.139066 0.033 Uiso 1 1 calc R U . . .
C25C C 1.0924(5) 0.8263(5) 0.1359(3) 0.0242(11) Uani 1 1 d . . . . .
C26C C 1.1094(5) 0.8092(5) 0.0688(3) 0.0237(12) Uani 1 1 d . . . . .
H26C H 1.117516 0.726343 0.046098 0.028 Uiso 1 1 calc R U . . .
C27C C 1.1148(5) 0.9125(5) 0.0339(3) 0.0256(12) Uani 1 1 d . . . . .
H27C H 1.127470 0.900265 -0.012307 0.031 Uiso 1 1 calc R U . . .
C28C C 1.1018(5) 1.0325(5) 0.0669(3) 0.0301(13) Uani 1 1 d . . . . .
H28C H 1.102375 1.103116 0.043148 0.036 Uiso 1 1 calc R U . . .
C29C C 1.0880(6) 1.0500(5) 0.1333(3) 0.0298(13) Uani 1 1 d . . . . .
H29C H 1.080812 1.133276 0.155677 0.036 Uiso 1 1 calc R U . . .
C30C C 1.0842(6) 0.9482(5) 0.1690(3) 0.0291(13) Uani 1 1 d . . . . .
H30C H 1.076111 0.961647 0.215578 0.035 Uiso 1 1 calc R U . . .
O1C O 0.3409(4) 0.5985(4) 0.6494(2) 0.0310(10) Uani 1 1 d . . . . .
O2C O 0.2767(3) 0.8003(4) 0.6622(2) 0.0288(9) Uani 1 1 d . . . . .
C1D C 1.0355(5) 0.6259(5) 0.5449(3) 0.0249(12) Uani 1 1 d . . . . .
C2D C 0.9901(5) 0.5408(5) 0.5861(3) 0.0236(11) Uani 1 1 d . . . . .
H2D H 1.026208 0.458478 0.582961 0.028 Uiso 1 1 calc R U . . .
C3D C 0.8948(5) 0.5740(5) 0.6309(3) 0.0239(11) Uani 1 1 d . . . . .
H3D H 0.864750 0.513457 0.657098 0.029 Uiso 1 1 calc R U . . .
C4D C 0.8419(5) 0.6936(5) 0.6385(3) 0.0232(11) Uani 1 1 d . . . . .
C5D C 0.8833(5) 0.7789(5) 0.5962(3) 0.0261(12) Uani 1 1 d . . . . .
H5D H 0.845143 0.860340 0.598915 0.031 Uiso 1 1 calc R U . . .
C6D C 0.9778(5) 0.7460(5) 0.5511(3) 0.0261(12) Uani 1 1 d . . . . .
H6D H 1.004743 0.805537 0.523510 0.031 Uiso 1 1 calc R U . . .
C7D C 1.1390(5) 0.5865(5) 0.4994(3) 0.0263(12) Uani 1 1 d . . . . .
H7D H 1.169343 0.502468 0.499172 0.032 Uiso 1 1 calc R U . . .
C8D C 1.1958(5) 0.6545(5) 0.4583(3) 0.0261(12) Uani 1 1 d . . . . .
H8D H 1.173374 0.740695 0.458224 0.031 Uiso 1 1 calc R U . . .
C9D C 1.2933(5) 0.5960(5) 0.4128(3) 0.0265(12) Uani 1 1 d . . . . .
C10D C 1.4265(5) 0.6256(5) 0.3242(3) 0.0266(12) Uani 1 1 d . . . . .
H10G H 1.388981 0.550001 0.296935 0.032 Uiso 1 1 calc R U . . .
H10H H 1.508763 0.601273 0.346101 0.032 Uiso 1 1 calc R U . . .
C11D C 1.4524(5) 0.7281(5) 0.2820(3) 0.0300(13) Uani 1 1 d . . . . .
H11J H 1.369947 0.752104 0.261319 0.045 Uiso 1 1 calc R U . . .
H11K H 1.513384 0.696933 0.247623 0.045 Uiso 1 1 calc R U . . .
H11L H 1.490611 0.801711 0.309576 0.045 Uiso 1 1 calc R U . . .
C12D C 0.7439(5) 0.7320(5) 0.6891(3) 0.0224(11) Uani 1 1 d . . . . .
C13D C 0.6543(5) 0.6439(5) 0.7069(3) 0.0229(11) Uani 1 1 d . . . . .
H13D H 0.655595 0.559735 0.685233 0.027 Uiso 1 1 calc R U . . .
C14D C 0.5645(5) 0.6763(5) 0.7550(3) 0.0266(12) Uani 1 1 d . . . . .
H14D H 0.504458 0.614567 0.765372 0.032 Uiso 1 1 calc R U . . .
C15D C 0.5605(5) 0.7978(5) 0.7885(3) 0.0236(11) Uani 1 1 d . . . . .
C16D C 0.6496(5) 0.8874(5) 0.7703(3) 0.0241(11) Uani 1 1 d . . . . .
H16D H 0.648489 0.971546 0.791993 0.029 Uiso 1 1 calc R U . . .
C17D C 0.7376(5) 0.8546(5) 0.7217(3) 0.0243(11) Uani 1 1 d . . . . .
H17D H 0.795548 0.917013 0.710059 0.029 Uiso 1 1 calc R U . . .
N1D N 0.4713(4) 0.8293(4) 0.8387(2) 0.0248(10) Uani 1 1 d . . . . .
C19D C 0.4215(5) 0.7320(5) 0.8728(3) 0.0257(12) Uani 1 1 d . . . . .
C20D C 0.5046(6) 0.6461(5) 0.8975(3) 0.0297(13) Uani 1 1 d . . . . .
H20D H 0.596343 0.652266 0.892538 0.036 Uiso 1 1 calc R U . . .
C21D C 0.4537(6) 0.5508(6) 0.9294(3) 0.0340(14) Uani 1 1 d . . . . .
H21D H 0.510632 0.490190 0.945074 0.041 Uiso 1 1 calc R U . . .
C22D C 0.3217(7) 0.5438(6) 0.9386(3) 0.0376(15) Uani 1 1 d . . . . .
H22D H 0.288350 0.479386 0.961417 0.045 Uiso 1 1 calc R U . . .
C23D C 0.2372(6) 0.6285(5) 0.9151(3) 0.0303(13) Uani 1 1 d . . . . .
H23D H 0.145853 0.622536 0.921333 0.036 Uiso 1 1 calc R U . . .
C24D C 0.2868(6) 0.7239(5) 0.8818(3) 0.0273(12) Uani 1 1 d . . . . .
H24D H 0.229119 0.783060 0.865415 0.033 Uiso 1 1 calc R U . . .
C25D C 0.4142(5) 0.9515(5) 0.8510(3) 0.0266(12) Uani 1 1 d . . . . .
C26D C 0.3828(6) 0.9992(6) 0.9141(3) 0.0314(13) Uani 1 1 d . . . . .
H26D H 0.401517 0.952094 0.949623 0.038 Uiso 1 1 calc R U . . .
C27D C 0.3235(6) 1.1165(6) 0.9260(4) 0.0386(16) Uani 1 1 d . . . . .
H27D H 0.299798 1.149308 0.969486 0.046 Uiso 1 1 calc R U . . .
C28D C 0.2990(6) 1.1857(6) 0.8738(4) 0.0424(18) Uani 1 1 d . . . . .
H28D H 0.259413 1.266427 0.881854 0.051 Uiso 1 1 calc R U . . .
C29D C 0.3312(5) 1.1387(5) 0.8112(4) 0.0349(15) Uani 1 1 d . . . . .
H29D H 0.314033 1.186855 0.775983 0.042 Uiso 1 1 calc R U . . .
C30D C 0.3890(5) 1.0208(5) 0.7987(3) 0.0284(13) Uani 1 1 d . . . . .
H30D H 0.411157 0.987786 0.755065 0.034 Uiso 1 1 calc R U . . .
O1D O 1.3321(4) 0.4892(4) 0.4103(2) 0.0367(11) Uani 1 1 d . . . . .
O2D O 1.3352(4) 0.6770(3) 0.3726(2) 0.0286(9) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2A C1A C6A 117.6(5) . . ?
C2A C1A C7A 119.5(5) . . ?
C6A C1A C7A 122.9(5) . . ?
C1A C2A C3A 122.0(5) . . ?
C1A C2A H2A 119.0 . . ?
C3A C2A H2A 119.0 . . ?
C2A C3A C4A 120.7(5) . . ?
C2A C3A H3A 119.6 . . ?
C4A C3A H3A 119.6 . . ?
C5A C4A C3A 117.6(5) . . ?
C5A C4A C12A 121.6(5) . . ?
C3A C4A C12A 120.8(5) . . ?
C4A C5A C6A 121.5(5) . . ?
C4A C5A H5A 119.3 . . ?
C6A C5A H5A 119.3 . . ?
C5A C6A C1A 120.7(5) . . ?
C5A C6A H6A 119.7 . . ?
C1A C6A H6A 119.7 . . ?
C8A C7A C1A 128.3(5) . . ?
C8A C7A H7A 115.9 . . ?
C1A C7A H7A 115.9 . . ?
C7A C8A C9A 119.5(5) . . ?
C7A C8A H8A 120.2 . . ?
C9A C8A H8A 120.2 . . ?
O1A C9A O2A 122.5(5) . . ?
O1A C9A C8A 125.8(6) . . ?
O2A C9A C8A 111.7(5) . . ?
O2A C10A C11A 106.7(5) . . ?
O2A C10A H10A 110.4 . . ?
C11A C10A H10A 110.4 . . ?
O2A C10A H10B 110.4 . . ?
C11A C10A H10B 110.4 . . ?
H10A C10A H10B 108.6 . . ?
C10A C11A H11A 109.5 . . ?
C10A C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
C10A C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C13A C12A C17A 117.3(5) . . ?
C13A C12A C4A 120.8(5) . . ?
C17A C12A C4A 121.9(5) . . ?
C14A C13A C12A 122.0(5) . . ?
C14A C13A H13A 119.0 . . ?
C12A C13A H13A 119.0 . . ?
C13A C14A C15A 120.0(5) . . ?
C13A C14A H14A 120.0 . . ?
C15A C14A H14A 120.0 . . ?
C16A C15A C14A 119.1(5) . . ?
C16A C15A N1A 122.0(5) . . ?
C14A C15A N1A 118.9(5) . . ?
C15A C16A C17A 120.2(5) . . ?
C15A C16A H16A 119.9 . . ?
C17A C16A H16A 119.9 . . ?
C16A C17A C12A 121.5(5) . . ?
C16A C17A H17A 119.3 . . ?
C12A C17A H17A 119.3 . . ?
C19A N1A C15A 119.5(4) . . ?
C19A N1A C25A 119.0(4) . . ?
C15A N1A C25A 121.4(4) . . ?
C20A C19A C24A 118.6(5) . . ?
C20A C19A N1A 119.9(5) . . ?
C24A C19A N1A 121.5(5) . . ?
C21A C20A C19A 120.9(5) . . ?
C21A C20A H20A 119.6 . . ?
C19A C20A H20A 119.6 . . ?
C20A C21A C22A 120.7(6) . . ?
C20A C21A H21A 119.7 . . ?
C22A C21A H21A 119.7 . . ?
C21A C22A C23A 118.6(6) . . ?
C21A C22A H22A 120.7 . . ?
C23A C22A H22A 120.7 . . ?
C24A C23A C22A 120.3(5) . . ?
C24A C23A H23A 119.8 . . ?
C22A C23A H23A 119.8 . . ?
C23A C24A C19A 121.0(5) . . ?
C23A C24A H24A 119.5 . . ?
C19A C24A H24A 119.5 . . ?
C30A C25A C26A 119.9(5) . . ?
C30A C25A N1A 122.0(5) . . ?
C26A C25A N1A 118.1(5) . . ?
C25A C26A C27A 119.7(6) . . ?
C25A C26A H26A 120.2 . . ?
C27A C26A H26A 120.2 . . ?
C28A C27A C26A 119.9(6) . . ?
C28A C27A H27A 120.1 . . ?
C26A C27A H27A 120.1 . . ?
C29A C28A C27A 120.5(6) . . ?
C29A C28A H28A 119.8 . . ?
C27A C28A H28A 119.8 . . ?
C28A C29A C30A 120.3(6) . . ?
C28A C29A H29A 119.8 . . ?
C30A C29A H29A 119.8 . . ?
C25A C30A C29A 119.8(6) . . ?
C25A C30A H30A 120.1 . . ?
C29A C30A H30A 120.1 . . ?
C9A O2A C10A 115.3(5) . . ?
C6B C1B C2B 117.9(5) . . ?
C6B C1B C7B 122.6(4) . . ?
C2B C1B C7B 119.4(5) . . ?
C3B C2B C1B 120.7(5) . . ?
C3B C2B H2B 119.6 . . ?
C1B C2B H2B 119.6 . . ?
C2B C3B C4B 121.1(5) . . ?
C2B C3B H3B 119.5 . . ?
C4B C3B H3B 119.5 . . ?
C3B C4B C5B 118.3(5) . . ?
C3B C4B C12B 122.1(5) . . ?
C5B C4B C12B 119.5(5) . . ?
C6B C5B C4B 120.6(5) . . ?
C6B C5B H5B 119.7 . . ?
C4B C5B H5B 119.7 . . ?
C5B C6B C1B 121.4(5) . . ?
C5B C6B H6B 119.3 . . ?
C1B C6B H6B 119.3 . . ?
C8B C7B C1B 127.9(5) . . ?
C8B C7B H7B 116.1 . . ?
C1B C7B H7B 116.1 . . ?
C7B C8B C9B 120.4(5) . . ?
C7B C8B H8B 119.8 . . ?
C9B C8B H8B 119.8 . . ?
O1B C9B O2B 121.4(5) . . ?
O1B C9B C8B 125.8(5) . . ?
O2B C9B C8B 112.8(5) . . ?
O2B C10B C11B 108.7(5) . . ?
O2B C10B H10C 110.0 . . ?
C11B C10B H10C 110.0 . . ?
O2B C10B H10D 110.0 . . ?
C11B C10B H10D 110.0 . . ?
H10C C10B H10D 108.3 . . ?
C10B C11B H11D 109.5 . . ?
C10B C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
C10B C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C17B C12B C13B 116.4(5) . . ?
C17B C12B C4B 121.6(5) . . ?
C13B C12B C4B 122.0(5) . . ?
C14B C13B C12B 122.2(6) . . ?
C14B C13B H13B 118.9 . . ?
C12B C13B H13B 118.9 . . ?
C13B C14B C15B 120.7(5) . . ?
C13B C14B H14B 119.7 . . ?
C15B C14B H14B 119.7 . . ?
C14B C15B C16B 117.7(5) . . ?
C14B C15B N1B 120.7(5) . . ?
C16B C15B N1B 121.6(5) . . ?
C17B C16B C15B 120.6(5) . . ?
C17B C16B H16B 119.7 . . ?
C15B C16B H16B 119.7 . . ?
C16B C17B C12B 122.4(5) . . ?
C16B C17B H17B 118.8 . . ?
C12B C17B H17B 118.8 . . ?
C15B N1B C25B 122.9(4) . . ?
C15B N1B C19B 120.3(4) . . ?
C25B N1B C19B 116.8(4) . . ?
C20B C19B C24B 120.3(5) . . ?
C20B C19B N1B 120.4(5) . . ?
C24B C19B N1B 119.3(5) . . ?
C19B C20B C21B 119.0(5) . . ?
C19B C20B H20B 120.5 . . ?
C21B C20B H20B 120.5 . . ?
C22B C21B C20B 120.3(6) . . ?
C22B C21B H21B 119.8 . . ?
C20B C21B H21B 119.8 . . ?
C21B C22B C23B 120.8(5) . . ?
C21B C22B H22B 119.6 . . ?
C23B C22B H22B 119.6 . . ?
C22B C23B C24B 119.4(6) . . ?
C22B C23B H23B 120.3 . . ?
C24B C23B H23B 120.3 . . ?
C23B C24B C19B 120.3(6) . . ?
C23B C24B H24B 119.9 . . ?
C19B C24B H24B 119.9 . . ?
C26B C25B C30B 120.2(5) . . ?
C26B C25B N1B 120.0(5) . . ?
C30B C25B N1B 119.8(5) . . ?
C25B C26B C27B 121.1(5) . . ?
C25B C26B H26B 119.4 . . ?
C27B C26B H26B 119.4 . . ?
C26B C27B C28B 119.0(5) . . ?
C26B C27B H27B 120.5 . . ?
C28B C27B H27B 120.5 . . ?
C29B C28B C27B 119.9(5) . . ?
C29B C28B H28B 120.1 . . ?
C27B C28B H28B 120.1 . . ?
C28B C29B C30B 121.6(5) . . ?
C28B C29B H29B 119.2 . . ?
C30B C29B H29B 119.2 . . ?
C25B C30B C29B 118.2(5) . . ?
C25B C30B H30B 120.9 . . ?
C29B C30B H30B 120.9 . . ?
C9B O2B C10B 116.1(4) . . ?
C6C C1C C2C 117.5(5) . . ?
C6C C1C C7C 122.7(5) . . ?
C2C C1C C7C 119.7(5) . . ?
C3C C2C C1C 121.6(5) . . ?
C3C C2C H2C 119.2 . . ?
C1C C2C H2C 119.2 . . ?
C2C C3C C4C 120.4(5) . . ?
C2C C3C H3C 119.8 . . ?
C4C C3C H3C 119.8 . . ?
C5C C4C C3C 117.2(5) . . ?
C5C C4C C12C 122.2(5) . . ?
C3C C4C C12C 120.6(5) . . ?
C6C C5C C4C 122.1(5) . . ?
C6C C5C H5C 119.0 . . ?
C4C C5C H5C 119.0 . . ?
C5C C6C C1C 121.1(5) . . ?
C5C C6C H6C 119.5 . . ?
C1C C6C H6C 119.5 . . ?
C8C C7C C1C 128.1(5) . . ?
C8C C7C H7C 115.9 . . ?
C1C C7C H7C 115.9 . . ?
C7C C8C C9C 118.7(5) . . ?
C7C C8C H8C 120.7 . . ?
C9C C8C H8C 120.7 . . ?
O1C C9C O2C 122.3(5) . . ?
O1C C9C C8C 125.0(5) . . ?
O2C C9C C8C 112.6(5) . . ?
O2C C10C C11C 108.5(5) . . ?
O2C C10C H10E 110.0 . . ?
C11C C10C H10E 110.0 . . ?
O2C C10C H10F 110.0 . . ?
C11C C10C H10F 110.0 . . ?
H10E C10C H10F 108.4 . . ?
C10C C11C H11G 109.5 . . ?
C10C C11C H11H 109.5 . . ?
H11G C11C H11H 109.5 . . ?
C10C C11C H11I 109.5 . . ?
H11G C11C H11I 109.5 . . ?
H11H C11C H11I 109.5 . . ?
C13C C12C C17C 117.5(5) . . ?
C13C C12C C4C 122.6(5) . . ?
C17C C12C C4C 119.9(5) . . ?
C14C C13C C12C 121.9(5) . . ?
C14C C13C H13C 119.0 . . ?
C12C C13C H13C 119.0 . . ?
C13C C14C C15C 119.9(5) . . ?
C13C C14C H14C 120.1 . . ?
C15C C14C H14C 120.1 . . ?
C16C C15C C14C 119.4(5) . . ?
C16C C15C N1C 122.2(5) . . ?
C14C C15C N1C 118.4(4) . . ?
C15C C16C C17C 120.2(5) . . ?
C15C C16C H16C 119.9 . . ?
C17C C16C H16C 119.9 . . ?
C16C C17C C12C 121.0(5) . . ?
C16C C17C H17C 119.5 . . ?
C12C C17C H17C 119.5 . . ?
C19C N1C C25C 119.0(4) . . ?
C19C N1C C15C 117.8(4) . . ?
C25C N1C C15C 122.3(4) . . ?
C20C C19C C24C 119.8(5) . . ?
C20C C19C N1C 119.6(5) . . ?
C24C C19C N1C 120.6(5) . . ?
C21C C20C C19C 120.2(5) . . ?
C21C C20C H20C 119.9 . . ?
C19C C20C H20C 119.9 . . ?
C20C C21C C22C 120.1(6) . . ?
C20C C21C H21C 119.9 . . ?
C22C C21C H21C 119.9 . . ?
C21C C22C C23C 119.6(5) . . ?
C21C C22C H22C 120.2 . . ?
C23C C22C H22C 120.2 . . ?
C24C C23C C22C 120.2(5) . . ?
C24C C23C H23C 119.9 . . ?
C22C C23C H23C 119.9 . . ?
C23C C24C C19C 120.1(5) . . ?
C23C C24C H24C 119.9 . . ?
C19C C24C H24C 119.9 . . ?
C26C C25C C30C 119.4(5) . . ?
C26C C25C N1C 119.7(5) . . ?
C30C C25C N1C 121.0(5) . . ?
C25C C26C C27C 120.5(5) . . ?
C25C C26C H26C 119.7 . . ?
C27C C26C H26C 119.7 . . ?
C28C C27C C26C 119.6(5) . . ?
C28C C27C H27C 120.2 . . ?
C26C C27C H27C 120.2 . . ?
C29C C28C C27C 120.2(5) . . ?
C29C C28C H28C 119.9 . . ?
C27C C28C H28C 119.9 . . ?
C28C C29C C30C 121.0(5) . . ?
C28C C29C H29C 119.5 . . ?
C30C C29C H29C 119.5 . . ?
C29C C30C C25C 119.3(6) . . ?
C29C C30C H30C 120.4 . . ?
C25C C30C H30C 120.4 . . ?
C9C O2C C10C 114.0(4) . . ?
C6D C1D C2D 116.9(5) . . ?
C6D C1D C7D 123.9(5) . . ?
C2D C1D C7D 119.2(5) . . ?
C3D C2D C1D 121.5(5) . . ?
C3D C2D H2D 119.2 . . ?
C1D C2D H2D 119.2 . . ?
C2D C3D C4D 121.3(5) . . ?
C2D C3D H3D 119.3 . . ?
C4D C3D H3D 119.3 . . ?
C3D C4D C5D 117.8(5) . . ?
C3D C4D C12D 121.6(4) . . ?
C5D C4D C12D 120.6(5) . . ?
C6D C5D C4D 121.0(5) . . ?
C6D C5D H5D 119.5 . . ?
C4D C5D H5D 119.5 . . ?
C5D C6D C1D 121.2(5) . . ?
C5D C6D H6D 119.4 . . ?
C1D C6D H6D 119.4 . . ?
C8D C7D C1D 127.5(5) . . ?
C8D C7D H7D 116.2 . . ?
C1D C7D H7D 116.2 . . ?
C7D C8D C9D 119.8(5) . . ?
C7D C8D H8D 120.1 . . ?
C9D C8D H8D 120.1 . . ?
O1D C9D O2D 122.9(5) . . ?
O1D C9D C8D 125.5(5) . . ?
O2D C9D C8D 111.5(5) . . ?
O2D C10D C11D 106.4(4) . . ?
O2D C10D H10G 110.5 . . ?
C11D C10D H10G 110.5 . . ?
O2D C10D H10H 110.5 . . ?
C11D C10D H10H 110.5 . . ?
H10G C10D H10H 108.6 . . ?
C10D C11D H11J 109.5 . . ?
C10D C11D H11K 109.5 . . ?
H11J C11D H11K 109.5 . . ?
C10D C11D H11L 109.5 . . ?
H11J C11D H11L 109.5 . . ?
H11K C11D H11L 109.5 . . ?
C17D C12D C13D 117.2(5) . . ?
C17D C12D C4D 122.2(4) . . ?
C13D C12D C4D 120.5(5) . . ?
C14D C13D C12D 121.7(5) . . ?
C14D C13D H13D 119.1 . . ?
C12D C13D H13D 119.1 . . ?
C13D C14D C15D 121.0(5) . . ?
C13D C14D H14D 119.5 . . ?
C15D C14D H14D 119.5 . . ?
C14D C15D N1D 120.7(4) . . ?
C14D C15D C16D 117.5(5) . . ?
N1D C15D C16D 121.7(5) . . ?
C17D C16D C15D 121.1(5) . . ?
C17D C16D H16D 119.5 . . ?
C15D C16D H16D 119.5 . . ?
C16D C17D C12D 121.5(5) . . ?
C16D C17D H17D 119.3 . . ?
C12D C17D H17D 119.3 . . ?
C15D N1D C25D 122.4(4) . . ?
C15D N1D C19D 119.2(4) . . ?
C25D N1D C19D 117.8(4) . . ?
C20D C19D C24D 119.5(5) . . ?
C20D C19D N1D 120.9(5) . . ?
C24D C19D N1D 119.6(5) . . ?
C19D C20D C21D 119.9(5) . . ?
C19D C20D H20D 120.0 . . ?
C21D C20D H20D 120.0 . . ?
C22D C21D C20D 120.3(6) . . ?
C22D C21D H21D 119.8 . . ?
C20D C21D H21D 119.8 . . ?
C21D C22D C23D 120.9(5) . . ?
C21D C22D H22D 119.6 . . ?
C23D C22D H22D 119.6 . . ?
C22D C23D C24D 119.4(5) . . ?
C22D C23D H23D 120.3 . . ?
C24D C23D H23D 120.3 . . ?
C19D C24D C23D 119.9(6) . . ?
C19D C24D H24D 120.0 . . ?
C23D C24D H24D 120.0 . . ?
C26D C25D C30D 120.5(5) . . ?
C26D C25D N1D 119.7(5) . . ?
C30D C25D N1D 119.7(5) . . ?
C25D C26D C27D 119.8(6) . . ?
C25D C26D H26D 120.1 . . ?
C27D C26D H26D 120.1 . . ?
C26D C27D C28D 119.5(6) . . ?
C26D C27D H27D 120.3 . . ?
C28D C27D H27D 120.3 . . ?
C29D C28D C27D 120.6(6) . . ?
C29D C28D H28D 119.7 . . ?
C27D C28D H28D 119.7 . . ?
C28D C29D C30D 120.3(6) . . ?
C28D C29D H29D 119.8 . . ?
C30D C29D H29D 119.8 . . ?
C29D C30D C25D 119.2(6) . . ?
C29D C30D H30D 120.4 . . ?
C25D C30D H30D 120.4 . . ?
C9D O2D C10D 115.2(4) . . ?
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
C1A C2A 1.375(8) . ?
C1A C6A 1.402(7) . ?
C1A C7A 1.461(7) . ?
C2A C3A 1.378(7) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.402(7) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.380(8) . ?
C4A C12A 1.478(7) . ?
C5A C6A 1.386(7) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
C7A C8A 1.332(8) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.474(7) . ?
C8A H8A 0.9500 . ?
C9A O1A 1.211(7) . ?
C9A O2A 1.337(7) . ?
C10A O2A 1.452(6) . ?
C10A C11A 1.474(9) . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C12A C13A 1.390(7) . ?
C12A C17A 1.394(7) . ?
C13A C14A 1.384(7) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.394(7) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.386(7) . ?
C15A N1A 1.425(6) . ?
C16A C17A 1.393(7) . ?
C16A H16A 0.9500 . ?
C17A H17A 0.9500 . ?
N1A C19A 1.406(7) . ?
N1A C25A 1.436(6) . ?
C19A C20A 1.388(8) . ?
C19A C24A 1.388(7) . ?
C20A C21A 1.375(8) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.388(8) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.399(9) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.375(8) . ?
C23A H23A 0.9500 . ?
C24A H24A 0.9500 . ?
C25A C30A 1.384(8) . ?
C25A C26A 1.396(8) . ?
C26A C27A 1.398(8) . ?
C26A H26A 0.9500 . ?
C27A C28A 1.380(10) . ?
C27A H27A 0.9500 . ?
C28A C29A 1.374(9) . ?
C28A H28A 0.9500 . ?
C29A C30A 1.396(8) . ?
C29A H29A 0.9500 . ?
C30A H30A 0.9500 . ?
C1B C6B 1.392(8) . ?
C1B C2B 1.402(7) . ?
C1B C7B 1.460(7) . ?
C2B C3B 1.388(8) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.388(8) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.402(7) . ?
C4B C12B 1.485(7) . ?
C5B C6B 1.382(7) . ?
C5B H5B 0.9500 . ?
C6B H6B 0.9500 . ?
C7B C8B 1.332(7) . ?
C7B H7B 0.9500 . ?
C8B C9B 1.452(8) . ?
C8B H8B 0.9500 . ?
C9B O1B 1.208(7) . ?
C9B O2B 1.354(6) . ?
C10B O2B 1.445(6) . ?
C10B C11B 1.493(8) . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C12B C17B 1.394(8) . ?
C12B C13B 1.400(7) . ?
C13B C14B 1.372(8) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.399(8) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.403(7) . ?
C15B N1B 1.405(7) . ?
C16B C17B 1.372(7) . ?
C16B H16B 0.9500 . ?
C17B H17B 0.9500 . ?
N1B C25B 1.416(7) . ?
N1B C19B 1.430(6) . ?
C19B C20B 1.377(8) . ?
C19B C24B 1.392(8) . ?
C20B C21B 1.400(8) . ?
C20B H20B 0.9500 . ?
C21B C22B 1.372(9) . ?
C21B H21B 0.9500 . ?
C22B C23B 1.375(9) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.384(8) . ?
C23B H23B 0.9500 . ?
C24B H24B 0.9500 . ?
C25B C26B 1.372(8) . ?
C25B C30B 1.395(7) . ?
C26B C27B 1.378(8) . ?
C26B H26B 0.9500 . ?
C27B C28B 1.404(8) . ?
C27B H27B 0.9500 . ?
C28B C29B 1.352(8) . ?
C28B H28B 0.9500 . ?
C29B C30B 1.402(8) . ?
C29B H29B 0.9500 . ?
C30B H30B 0.9500 . ?
C1C C6C 1.392(7) . ?
C1C C2C 1.395(7) . ?
C1C C7C 1.467(7) . ?
C2C C3C 1.382(7) . ?
C2C H2C 0.9500 . ?
C3C C4C 1.417(7) . ?
C3C H3C 0.9500 . ?
C4C C5C 1.381(7) . ?
C4C C12C 1.477(7) . ?
C5C C6C 1.379(7) . ?
C5C H5C 0.9500 . ?
C6C H6C 0.9500 . ?
C7C C8C 1.315(8) . ?
C7C H7C 0.9500 . ?
C8C C9C 1.477(7) . ?
C8C H8C 0.9500 . ?
C9C O1C 1.212(7) . ?
C9C O2C 1.344(7) . ?
C10C O2C 1.457(6) . ?
C10C C11C 1.498(8) . ?
C10C H10E 0.9900 . ?
C10C H10F 0.9900 . ?
C11C H11G 0.9800 . ?
C11C H11H 0.9800 . ?
C11C H11I 0.9800 . ?
C12C C13C 1.392(7) . ?
C12C C17C 1.406(7) . ?
C13C C14C 1.384(7) . ?
C13C H13C 0.9500 . ?
C14C C15C 1.397(8) . ?
C14C H14C 0.9500 . ?
C15C C16C 1.387(7) . ?
C15C N1C 1.431(6) . ?
C16C C17C 1.392(7) . ?
C16C H16C 0.9500 . ?
C17C H17C 0.9500 . ?
N1C C19C 1.417(7) . ?
N1C C25C 1.424(7) . ?
C19C C20C 1.383(8) . ?
C19C C24C 1.389(7) . ?
C20C C21C 1.381(8) . ?
C20C H20C 0.9500 . ?
C21C C22C 1.385(9) . ?
C21C H21C 0.9500 . ?
C22C C23C 1.392(9) . ?
C22C H22C 0.9500 . ?
C23C C24C 1.375(8) . ?
C23C H23C 0.9500 . ?
C24C H24C 0.9500 . ?
C25C C26C 1.376(8) . ?
C25C C30C 1.392(8) . ?
C26C C27C 1.391(7) . ?
C26C H26C 0.9500 . ?
C27C C28C 1.378(8) . ?
C27C H27C 0.9500 . ?
C28C C29C 1.357(9) . ?
C28C H28C 0.9500 . ?
C29C C30C 1.388(8) . ?
C29C H29C 0.9500 . ?
C30C H30C 0.9500 . ?
C1D C6D 1.405(8) . ?
C1D C2D 1.407(7) . ?
C1D C7D 1.457(7) . ?
C2D C3D 1.372(7) . ?
C2D H2D 0.9500 . ?
C3D C4D 1.380(8) . ?
C3D H3D 0.9500 . ?
C4D C5D 1.411(7) . ?
C4D C12D 1.482(7) . ?
C5D C6D 1.370(7) . ?
C5D H5D 0.9500 . ?
C6D H6D 0.9500 . ?
C7D C8D 1.328(7) . ?
C7D H7D 0.9500 . ?
C8D C9D 1.469(8) . ?
C8D H8D 0.9500 . ?
C9D O1D 1.203(7) . ?
C9D O2D 1.348(6) . ?
C10D O2D 1.439(6) . ?
C10D C11D 1.509(7) . ?
C10D H10G 0.9900 . ?
C10D H10H 0.9900 . ?
C11D H11J 0.9800 . ?
C11D H11K 0.9800 . ?
C11D H11L 0.9800 . ?
C12D C17D 1.393(8) . ?
C12D C13D 1.403(7) . ?
C13D C14D 1.378(7) . ?
C13D H13D 0.9500 . ?
C14D C15D 1.388(8) . ?
C14D H14D 0.9500 . ?
C15D N1D 1.402(7) . ?
C15D C16D 1.415(7) . ?
C16D C17D 1.373(7) . ?
C16D H16D 0.9500 . ?
C17D H17D 0.9500 . ?
N1D C25D 1.427(7) . ?
N1D C19D 1.428(6) . ?
C19D C20D 1.383(8) . ?
C19D C24D 1.399(8) . ?
C20D C21D 1.390(7) . ?
C20D H20D 0.9500 . ?
C21D C22D 1.372(9) . ?
C21D H21D 0.9500 . ?
C22D C23D 1.373(9) . ?
C22D H22D 0.9500 . ?
C23D C24D 1.401(7) . ?
C23D H23D 0.9500 . ?
C24D H24D 0.9500 . ?
C25D C26D 1.372(8) . ?
C25D C30D 1.396(8) . ?
C26D C27D 1.389(8) . ?
C26D H26D 0.9500 . ?
C27D C28D 1.392(10) . ?
C27D H27D 0.9500 . ?
C28D C29D 1.362(10) . ?
C28D H28D 0.9500 . ?
C29D C30D 1.389(8) . ?
C29D H29D 0.9500 . ?
C30D H30D 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6A C1A C2A C3A -1.0(8) . . . . ?
C7A C1A C2A C3A 179.6(5) . . . . ?
C1A C2A C3A C4A 0.7(9) . . . . ?
C2A C3A C4A C5A 0.6(8) . . . . ?
C2A C3A C4A C12A -177.6(5) . . . . ?
C3A C4A C5A C6A -1.5(8) . . . . ?
C12A C4A C5A C6A 176.7(5) . . . . ?
C4A C5A C6A C1A 1.2(9) . . . . ?
C2A C1A C6A C5A 0.1(8) . . . . ?
C7A C1A C6A C5A 179.4(5) . . . . ?
C2A C1A C7A C8A -177.4(6) . . . . ?
C6A C1A C7A C8A 3.3(10) . . . . ?
C1A C7A C8A C9A -177.6(6) . . . . ?
C7A C8A C9A O1A -1.7(10) . . . . ?
C7A C8A C9A O2A 178.5(6) . . . . ?
C5A C4A C12A C13A 148.3(6) . . . . ?
C3A C4A C12A C13A -33.6(8) . . . . ?
C5A C4A C12A C17A -32.0(8) . . . . ?
C3A C4A C12A C17A 146.1(6) . . . . ?
C17A C12A C13A C14A -0.3(9) . . . . ?
C4A C12A C13A C14A 179.3(5) . . . . ?
C12A C13A C14A C15A -1.0(9) . . . . ?
C13A C14A C15A C16A 1.1(9) . . . . ?
C13A C14A C15A N1A -176.8(5) . . . . ?
C14A C15A C16A C17A 0.1(9) . . . . ?
N1A C15A C16A C17A 178.0(5) . . . . ?
C15A C16A C17A C12A -1.5(9) . . . . ?
C13A C12A C17A C16A 1.6(9) . . . . ?
C4A C12A C17A C16A -178.1(5) . . . . ?
C16A C15A N1A C19A -151.5(6) . . . . ?
C14A C15A N1A C19A 26.4(8) . . . . ?
C16A C15A N1A C25A 32.5(8) . . . . ?
C14A C15A N1A C25A -149.6(5) . . . . ?
C15A N1A C19A C20A 50.5(8) . . . . ?
C25A N1A C19A C20A -133.4(6) . . . . ?
C15A N1A C19A C24A -129.5(6) . . . . ?
C25A N1A C19A C24A 46.6(8) . . . . ?
C24A C19A C20A C21A 0.7(8) . . . . ?
N1A C19A C20A C21A -179.3(5) . . . . ?
C19A C20A C21A C22A 0.0(9) . . . . ?
C20A C21A C22A C23A -0.4(9) . . . . ?
C21A C22A C23A C24A 0.2(8) . . . . ?
C22A C23A C24A C19A 0.5(9) . . . . ?
C20A C19A C24A C23A -0.9(8) . . . . ?
N1A C19A C24A C23A 179.1(5) . . . . ?
C19A N1A C25A C30A -145.6(5) . . . . ?
C15A N1A C25A C30A 30.3(8) . . . . ?
C19A N1A C25A C26A 34.4(7) . . . . ?
C15A N1A C25A C26A -149.6(5) . . . . ?
C30A C25A C26A C27A 0.3(8) . . . . ?
N1A C25A C26A C27A -179.8(5) . . . . ?
C25A C26A C27A C28A -0.5(8) . . . . ?
C26A C27A C28A C29A 0.6(9) . . . . ?
C27A C28A C29A C30A -0.4(9) . . . . ?
C26A C25A C30A C29A -0.1(8) . . . . ?
N1A C25A C30A C29A 179.9(5) . . . . ?
C28A C29A C30A C25A 0.2(8) . . . . ?
O1A C9A O2A C10A 2.8(9) . . . . ?
C8A C9A O2A C10A -177.3(5) . . . . ?
C11A C10A O2A C9A 175.4(5) . . . . ?
C6B C1B C2B C3B 0.2(9) . . . . ?
C7B C1B C2B C3B 176.9(5) . . . . ?
C1B C2B C3B C4B -0.9(9) . . . . ?
C2B C3B C4B C5B 1.7(9) . . . . ?
C2B C3B C4B C12B -177.7(5) . . . . ?
C3B C4B C5B C6B -1.8(9) . . . . ?
C12B C4B C5B C6B 177.6(5) . . . . ?
C4B C5B C6B C1B 1.1(9) . . . . ?
C2B C1B C6B C5B -0.3(9) . . . . ?
C7B C1B C6B C5B -176.9(5) . . . . ?
C6B C1B C7B C8B -2.8(10) . . . . ?
C2B C1B C7B C8B -179.3(6) . . . . ?
C1B C7B C8B C9B 177.2(6) . . . . ?
C7B C8B C9B O1B 3.0(10) . . . . ?
C7B C8B C9B O2B -175.6(5) . . . . ?
C3B C4B C12B C17B 150.1(6) . . . . ?
C5B C4B C12B C17B -29.3(8) . . . . ?
C3B C4B C12B C13B -27.6(8) . . . . ?
C5B C4B C12B C13B 153.0(6) . . . . ?
C17B C12B C13B C14B 0.1(8) . . . . ?
C4B C12B C13B C14B 177.9(5) . . . . ?
C12B C13B C14B C15B -1.9(9) . . . . ?
C13B C14B C15B C16B 1.6(8) . . . . ?
C13B C14B C15B N1B -176.7(5) . . . . ?
C14B C15B C16B C17B 0.4(8) . . . . ?
N1B C15B C16B C17B 178.7(5) . . . . ?
C15B C16B C17B C12B -2.3(8) . . . . ?
C13B C12B C17B C16B 2.0(8) . . . . ?
C4B C12B C17B C16B -175.9(5) . . . . ?
C14B C15B N1B C25B -151.6(6) . . . . ?
C16B C15B N1B C25B 30.2(8) . . . . ?
C14B C15B N1B C19B 30.3(8) . . . . ?
C16B C15B N1B C19B -147.9(5) . . . . ?
C15B N1B C19B C20B 50.8(9) . . . . ?
C25B N1B C19B C20B -127.4(6) . . . . ?
C15B N1B C19B C24B -131.3(6) . . . . ?
C25B N1B C19B C24B 50.5(8) . . . . ?
C24B C19B C20B C21B -1.2(10) . . . . ?
N1B C19B C20B C21B 176.7(6) . . . . ?
C19B C20B C21B C22B -0.6(11) . . . . ?
C20B C21B C22B C23B 2.1(11) . . . . ?
C21B C22B C23B C24B -1.6(10) . . . . ?
C22B C23B C24B C19B -0.2(10) . . . . ?
C20B C19B C24B C23B 1.7(10) . . . . ?
N1B C19B C24B C23B -176.3(6) . . . . ?
C15B N1B C25B C26B -141.5(5) . . . . ?
C19B N1B C25B C26B 36.7(7) . . . . ?
C15B N1B C25B C30B 38.3(8) . . . . ?
C19B N1B C25B C30B -143.5(5) . . . . ?
C30B C25B C26B C27B 2.5(8) . . . . ?
N1B C25B C26B C27B -177.7(5) . . . . ?
C25B C26B C27B C28B -2.4(8) . . . . ?
C26B C27B C28B C29B 1.0(8) . . . . ?
C27B C28B C29B C30B 0.3(8) . . . . ?
C26B C25B C30B C29B -1.1(7) . . . . ?
N1B C25B C30B C29B 179.1(5) . . . . ?
C28B C29B C30B C25B -0.2(8) . . . . ?
O1B C9B O2B C10B -0.2(8) . . . . ?
C8B C9B O2B C10B 178.4(5) . . . . ?
C11B C10B O2B C9B -173.0(5) . . . . ?
C6C C1C C2C C3C -0.5(8) . . . . ?
C7C C1C C2C C3C 177.3(5) . . . . ?
C1C C2C C3C C4C -1.5(9) . . . . ?
C2C C3C C4C C5C 2.3(8) . . . . ?
C2C C3C C4C C12C -177.7(5) . . . . ?
C3C C4C C5C C6C -1.2(8) . . . . ?
C12C C4C C5C C6C 178.9(5) . . . . ?
C4C C5C C6C C1C -0.8(9) . . . . ?
C2C C1C C6C C5C 1.7(8) . . . . ?
C7C C1C C6C C5C -176.1(5) . . . . ?
C6C C1C C7C C8C -3.9(9) . . . . ?
C2C C1C C7C C8C 178.3(6) . . . . ?
C1C C7C C8C C9C 176.5(5) . . . . ?
C7C C8C C9C O1C 1.6(9) . . . . ?
C7C C8C C9C O2C -176.5(5) . . . . ?
C5C C4C C12C C13C 146.7(6) . . . . ?
C3C C4C C12C C13C -33.2(8) . . . . ?
C5C C4C C12C C17C -33.2(8) . . . . ?
C3C C4C C12C C17C 146.9(6) . . . . ?
C17C C12C C13C C14C -0.4(9) . . . . ?
C4C C12C C13C C14C 179.7(5) . . . . ?
C12C C13C C14C C15C -0.8(9) . . . . ?
C13C C14C C15C C16C 0.8(9) . . . . ?
C13C C14C C15C N1C -177.2(5) . . . . ?
C14C C15C C16C C17C 0.4(8) . . . . ?
N1C C15C C16C C17C 178.4(5) . . . . ?
C15C C16C C17C C12C -1.6(8) . . . . ?
C13C C12C C17C C16C 1.7(8) . . . . ?
C4C C12C C17C C16C -178.5(5) . . . . ?
C16C C15C N1C C19C -139.0(6) . . . . ?
C14C C15C N1C C19C 39.0(8) . . . . ?
C16C C15C N1C C25C 30.1(8) . . . . ?
C14C C15C N1C C25C -151.9(5) . . . . ?
C25C N1C C19C C20C -119.3(6) . . . . ?
C15C N1C C19C C20C 50.1(8) . . . . ?
C25C N1C C19C C24C 60.6(8) . . . . ?
C15C N1C C19C C24C -130.0(6) . . . . ?
C24C C19C C20C C21C 0.5(9) . . . . ?
N1C C19C C20C C21C -179.6(6) . . . . ?
C19C C20C C21C C22C -0.2(10) . . . . ?
C20C C21C C22C C23C -0.2(10) . . . . ?
C21C C22C C23C C24C 0.2(9) . . . . ?
C22C C23C C24C C19C 0.1(9) . . . . ?
C20C C19C C24C C23C -0.5(9) . . . . ?
N1C C19C C24C C23C 179.7(5) . . . . ?
C19C N1C C25C C26C 21.8(8) . . . . ?
C15C N1C C25C C26C -147.1(5) . . . . ?
C19C N1C C25C C30C -157.1(5) . . . . ?
C15C N1C C25C C30C 34.0(8) . . . . ?
C30C C25C C26C C27C -1.8(8) . . . . ?
N1C C25C C26C C27C 179.3(5) . . . . ?
C25C C26C C27C C28C -0.6(8) . . . . ?
C26C C27C C28C C29C 2.2(8) . . . . ?
C27C C28C C29C C30C -1.3(9) . . . . ?
C28C C29C C30C C25C -1.1(9) . . . . ?
C26C C25C C30C C29C 2.6(8) . . . . ?
N1C C25C C30C C29C -178.5(5) . . . . ?
O1C C9C O2C C10C 0.2(8) . . . . ?
C8C C9C O2C C10C 178.4(5) . . . . ?
C11C C10C O2C C9C -176.2(5) . . . . ?
C6D C1D C2D C3D -0.7(8) . . . . ?
C7D C1D C2D C3D 178.6(5) . . . . ?
C1D C2D C3D C4D -1.7(9) . . . . ?
C2D C3D C4D C5D 3.6(8) . . . . ?
C2D C3D C4D C12D -176.8(5) . . . . ?
C3D C4D C5D C6D -3.1(9) . . . . ?
C12D C4D C5D C6D 177.3(6) . . . . ?
C4D C5D C6D C1D 0.8(9) . . . . ?
C2D C1D C6D C5D 1.1(9) . . . . ?
C7D C1D C6D C5D -178.1(6) . . . . ?
C6D C1D C7D C8D 1.0(10) . . . . ?
C2D C1D C7D C8D -178.3(6) . . . . ?
C1D C7D C8D C9D -176.1(6) . . . . ?
C7D C8D C9D O1D -2.7(9) . . . . ?
C7D C8D C9D O2D 176.8(5) . . . . ?
C3D C4D C12D C17D 146.2(6) . . . . ?
C5D C4D C12D C17D -34.2(8) . . . . ?
C3D C4D C12D C13D -32.6(8) . . . . ?
C5D C4D C12D C13D 146.9(6) . . . . ?
C17D C12D C13D C14D -0.6(8) . . . . ?
C4D C12D C13D C14D 178.3(5) . . . . ?
C12D C13D C14D C15D -0.9(9) . . . . ?
C13D C14D C15D N1D -178.3(5) . . . . ?
C13D C14D C15D C16D 1.6(8) . . . . ?
C14D C15D C16D C17D -0.7(8) . . . . ?
N1D C15D C16D C17D 179.1(5) . . . . ?
C15D C16D C17D C12D -0.8(8) . . . . ?
C13D C12D C17D C16D 1.5(8) . . . . ?
C4D C12D C17D C16D -177.4(5) . . . . ?
C14D C15D N1D C25D -147.0(6) . . . . ?
C16D C15D N1D C25D 33.2(8) . . . . ?
C14D C15D N1D C19D 24.3(8) . . . . ?
C16D C15D N1D C19D -155.6(5) . . . . ?
C15D N1D C19D C20D 48.2(8) . . . . ?
C25D N1D C19D C20D -140.1(6) . . . . ?
C15D N1D C19D C24D -132.1(6) . . . . ?
C25D N1D C19D C24D 39.6(8) . . . . ?
C24D C19D C20D C21D 1.6(9) . . . . ?
N1D C19D C20D C21D -178.7(6) . . . . ?
C19D C20D C21D C22D -2.0(10) . . . . ?
C20D C21D C22D C23D 1.5(10) . . . . ?
C21D C22D C23D C24D -0.5(10) . . . . ?
C20D C19D C24D C23D -0.6(9) . . . . ?
N1D C19D C24D C23D 179.7(5) . . . . ?
C22D C23D C24D C19D 0.0(9) . . . . ?
C15D N1D C25D C26D -148.2(5) . . . . ?
C19D N1D C25D C26D 40.4(7) . . . . ?
C15D N1D C25D C30D 32.7(8) . . . . ?
C19D N1D C25D C30D -138.6(5) . . . . ?
C30D C25D C26D C27D 1.0(8) . . . . ?
N1D C25D C26D C27D -178.0(5) . . . . ?
C25D C26D C27D C28D -1.3(8) . . . . ?
C26D C27D C28D C29D 0.8(9) . . . . ?
C27D C28D C29D C30D 0.0(9) . . . . ?
C28D C29D C30D C25D -0.3(8) . . . . ?
C26D C25D C30D C29D -0.2(8) . . . . ?
N1D C25D C30D C29D 178.8(5) . . . . ?
O1D C9D O2D C10D 2.4(8) . . . . ?
C8D C9D O2D C10D -177.2(5) . . . . ?
C11D C10D O2D C9D 175.9(5) . . . . ?
