#------------------------------------------------------------------------------
#$Date: 2023-01-12 02:47:35 +0100 (Thu 12 de Jan de 2023) $
#$Revision: 280295 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/61/7246121.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_7246121
loop_
_publ_author_name
'Kakimoto, Yuna'
'Ikemura, Ryoya'
'Imai, Yoshitane'
'Tohnai, Norimitsu'
'Yamazaki, Shoko'
'Nakata, Eiji'
'Takashima, Hiroshi'
_publ_section_title
;
 Circularly polarised luminescence from excimer emission of anthracene
 derivatives complexed with γ-cyclodextrin in the solid state
;
_journal_issue                   3
_journal_name_full               'RSC Advances'
_journal_page_first              1914
_journal_page_last               1922
_journal_paper_doi               10.1039/D2RA07971B
_journal_volume                  13
_journal_year                    2023
_chemical_formula_moiety         '4(C22 H17 N O)'
_chemical_formula_sum            'C88 H68 N4 O4'
_chemical_formula_weight         1245.545
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_atom_sites_solution_primary     iterative
_audit_creation_date             2021-10-22
_audit_creation_method
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_audit_update_record
;
2022-02-03 deposited with the CCDC.	2023-01-05 downloaded from the CCDC.
;
_cell_angle_alpha                90.484(3)
_cell_angle_beta                 93.805(3)
_cell_angle_gamma                90.777(4)
_cell_formula_units_Z            2
_cell_length_a                   9.0368(5)
_cell_length_b                   15.2490(7)
_cell_length_c                   24.7924(6)
_cell_measurement_reflns_used    7801
_cell_measurement_theta_max      73.5730
_cell_measurement_theta_min      3.6090
_cell_volume                     3408.5(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.8317
_diffrn_measured_fraction_theta_max 0.7829
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -29.00  20.00   0.50    1.60    --    0.00 -57.00-150.00   98
  2  ω     30.00  59.00   0.50    1.60    --    0.00  37.00 -30.00   58
  3  ω    -80.00 -47.00   0.50    1.60    --    0.00 -57.00-150.00   66
  4  ω    -88.00  10.00   0.50    1.60    --    0.00 -37.00 -60.00  196
  5  ω     70.00 111.00   0.50    6.39    --   94.90 -30.00  90.00   82
  6  ω     78.00 159.00   0.50    6.39    --   94.90  45.00 -30.00  162
  7  ω     23.00  57.00   0.50    6.39    --   94.90 -77.00 -30.00   68
  8  ω     15.00  42.00   0.50    6.39    --   94.90 -30.00  90.00   54
  9  ω     14.00 125.00   0.50    6.39    --   94.90 -82.00-120.00  222
 10  ω     71.00 182.00   0.50    6.39    --   94.90  15.00 -90.00  222
 11  ω     88.00 118.00   0.50    6.39    --   94.90 -77.00 -30.00   60
 12  ω     83.00 183.00   0.50    6.39    --   94.90  30.00 -60.00  200
 13  ω     65.00  99.00   0.50    6.39    --   94.90  82.00   0.00   68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0141653000
_diffrn_orient_matrix_UB_12      0.0231038000
_diffrn_orient_matrix_UB_13      -0.0604775000
_diffrn_orient_matrix_UB_21      -0.1630657000
_diffrn_orient_matrix_UB_22      -0.0315310000
_diffrn_orient_matrix_UB_23      -0.0034358000
_diffrn_orient_matrix_UB_31      -0.0490475000
_diffrn_orient_matrix_UB_32      0.0931731000
_diffrn_orient_matrix_UB_33      0.0144663000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1061
_diffrn_reflns_av_unetI/netI     0.1066
_diffrn_reflns_Laue_measured_fraction_full 0.8317
_diffrn_reflns_Laue_measured_fraction_max 0.7829
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            19391
_diffrn_reflns_point_group_measured_fraction_full 0.8317
_diffrn_reflns_point_group_measured_fraction_max 0.7829
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         74.59
_diffrn_reflns_theta_min         3.39
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.579
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56380
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_F_000             1315.864
_refine_diff_density_max         1.9971
_refine_diff_density_min         -1.7913
_refine_diff_density_rms         0.4116
_refine_ls_d_res_high            0.7997
_refine_ls_d_res_low             13.0341
_refine_ls_goodness_of_fit_ref   2.6043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    132
_refine_ls_number_parameters     865
_refine_ls_number_reflns         10924
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.6043
_refine_ls_R_factor_all          0.1985
_refine_ls_R_factor_gt           0.1618
_refine_ls_shift/su_max          0.0005
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4055
_refine_ls_wR_factor_ref         0.4115
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -11
_reflns_limit_k_max              18
_reflns_limit_k_min              -18
_reflns_limit_l_max              30
_reflns_limit_l_min              0
_reflns_number_gt                8088
_reflns_number_total             10924
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d2ra07971b2.cif
_cod_data_source_block           exp_3143
_cod_original_cell_volume        3408.5(2)
_cod_database_code               7246121
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1i(H1ia,H1ib), C23(H23a,H23b), C2t(H2ta,H2tb), C11(H11a,H11b)
2.b Aromatic/amide H refined with riding coordinates:
 C1d(H1d), C1y(H1y), C4(H4), C1j(H1j), C1t(H1t), C3(H3), C16(H16), C1p(H1p),
 C1g(H1g), C2l(H2l), C34(H34), C2z(H2z), C2y(H2y), C22(H22), C31(H31), C2b(H2b),
  C2w(H2w), C2q(H2q), C27(H27), C2f(H2f), C1n(H1n), C2a(H2a), C26(H26),
 C28(H28), C2v(H2v), C32(H32), C1z(H1z), C2u(H2u), C1f(H1f), C29(H29), C35(H35),
  C1r(H1r), C1m(H1m), C2p(H2p), C2i(H2i), C1u(H1u), C24(H24), C15(H15),
 C2h(H2h), C1x(H1x), C2e(H2e), C2o(H2o), C8(H8), C2j(H2j), C1w(H1w), C2m(H2m),
 C1a(H1a), C1o(H1o), C2d(H2d), C2k(H2k), C1k(H1k), C2r(H2r), C33(H33), C2n(H2n),
  C20(H20), C2c(H2c), N2(H2), N1(H1), N(H), N3(H3a)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.614
_oxdiff_exptl_absorpt_empirical_full_min 0.503
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -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_refinement_flags_posn
O1 O 0.6973(5) 0.1149(3) 0.65777(19) 0.0405(13) Uani 1.000000 .
O2 O 0.2757(5) -0.2785(3) 0.8298(2) 0.0417(13) Uani 1.000000 .
O3 O 0.2144(4) 0.2423(3) 0.68843(16) 0.0305(11) Uani 1.000000 .
O4 O 0.7729(4) 0.6024(3) 0.82281(17) 0.0363(12) Uani 1.000000 .
C1 C -0.1119(7) 0.4324(4) 0.6063(3) 0.0310(16) Uani 1.000000 .
C2 C 0.4163(7) 0.4150(4) 0.7756(2) 0.0280(15) Uani 1.000000 .
N2 N 0.0741(6) -0.3655(4) 0.8397(2) 0.0309(13) Uani 1.000000 .
N1 N -0.0030(6) 0.1675(4) 0.68073(19) 0.0295(13) Uani 1.000000 .
C C 0.1394(7) -0.2884(5) 0.8299(2) 0.0290(16) Uani 1.000000 .
C3 C 0.2743(8) 0.5601(5) 0.6623(2) 0.0376(18) Uani 1.000000 .
C4 C 0.5871(7) 0.4446(5) 0.8548(2) 0.0314(16) Uani 1.000000 .
C5 C 0.0249(6) 0.2974(4) 0.6272(2) 0.0269(15) Uani 1.000000 .
C6 C -0.0509(6) 0.3713(4) 0.6450(2) 0.0262(15) Uani 1.000000 .
C7 C 0.6401(6) 0.6205(5) 0.8191(2) 0.0267(15) Uani 1.000000 .
C8 C -0.1334(7) -0.0622(4) 0.7987(2) 0.0293(15) Uani 1.000000 .
C9 C 0.0861(6) 0.2334(4) 0.6678(2) 0.0279(15) Uani 1.000000 .
C10 C 0.0339(7) 0.1525(5) 0.7794(2) 0.0305(16) Uani 1.000000 .
N N 0.5052(6) 0.2071(4) 0.6625(2) 0.0317(14) Uani 1.000000 .
N3 N 0.5827(5) 0.6898(4) 0.8429(2) 0.0309(14) Uani 1.000000 .
C12 C 0.0398(7) -0.1450(5) 0.8585(2) 0.0292(16) Uani 1.000000 .
C13 C 0.1754(7) 0.5229(5) 0.9045(3) 0.0355(18) Uani 1.000000 .
C14 C -0.0472(6) -0.2055(4) 0.7703(2) 0.0258(15) Uani 1.000000 .
C15 C 0.1499(7) 0.1449(5) 0.8191(3) 0.0381(18) Uani 1.000000 .
C16 C 0.2980(8) 0.6410(5) 0.6429(3) 0.0398(18) Uani 1.000000 .
C17 C 0.5666(7) 0.1293(5) 0.6663(2) 0.0321(17) Uani 1.000000 .
C18 C 0.5145(6) 0.4751(4) 0.8058(2) 0.0255(15) Uani 1.000000 .
C19 C 0.5314(6) 0.5606(4) 0.7872(2) 0.0260(15) Uani 1.000000 .
C1a C 0.1281(7) -0.1494(5) 0.9088(3) 0.0345(17) Uani 1.000000 .
C1b C 0.3536(6) 0.5304(4) 0.7100(2) 0.0254(14) Uani 1.000000 .
C1c C 0.6049(7) 0.7797(5) 0.9267(2) 0.0324(17) Uani 1.000000 .
C1d C 0.5666(7) 0.3607(5) 0.8715(3) 0.0369(18) Uani 1.000000 .
C1e C 0.0456(6) 0.2849(4) 0.5719(2) 0.0272(15) Uani 1.000000 .
C1f C -0.0902(7) 0.4188(5) 0.5513(3) 0.0365(18) Uani 1.000000 .
C1g C 0.4762(7) 0.6749(4) 0.7174(2) 0.0300(16) Uani 1.000000 .
C1h C 0.0401(7) -0.2131(4) 0.8197(2) 0.0272(15) Uani 1.000000 .
C1i C 0.0400(7) 0.1092(5) 0.7246(2) 0.0361(18) Uani 1.000000 .
C1j C 0.4732(8) 0.3018(5) 0.8409(3) 0.0375(17) Uani 1.000000 .
C1k C -0.1319(9) -0.2631(5) 0.6820(3) 0.042(2) Uani 1.000000 .
C1l C -0.1342(7) -0.1299(5) 0.7602(2) 0.0292(16) Uani 1.000000 .
C1m C 0.1253(7) 0.2103(5) 0.5534(2) 0.0332(17) Uani 1.000000 .
C1n C 0.4233(10) 0.3964(7) 0.5180(3) 0.059(2) Uani 1.000000 .
C1o C -0.0491(8) -0.2721(5) 0.7292(2) 0.0330(16) Uani 1.000000 .
C1p C 0.4020(8) 0.6995(5) 0.6703(3) 0.0370(17) Uani 1.000000 .
C1q C -0.0481(7) -0.0690(5) 0.8479(2) 0.0294(16) Uani 1.000000 .
C1r C 0.1426(9) 0.2004(6) 0.4998(3) 0.047(2) Uani 1.000000 .
C1s C -0.0104(7) 0.3463(5) 0.5335(2) 0.0308(16) Uani 1.000000 .
C1t C 0.4009(7) 0.3280(5) 0.7944(2) 0.0354(17) Uani 1.000000 .
C1u C 0.0204(9) 0.2353(5) 0.8799(3) 0.047(2) Uani 1.000000 .
C1v C 0.4667(6) 0.0555(4) 0.6822(2) 0.0281(15) Uani 1.000000 .
C1w C 0.0412(8) -0.0051(5) 0.9336(3) 0.041(2) Uani 1.000000 .
C1x C -0.1960(8) 0.5038(5) 0.6247(3) 0.0418(19) Uani 1.000000 .
C1y C 0.3373(7) 0.4444(4) 0.7289(2) 0.0307(16) Uani 1.000000 .
C1z C 0.4642(8) -0.0189(5) 0.8464(3) 0.0432(19) Uani 1.000000 .
C20 C 0.2476(10) 0.4073(6) 0.9658(3) 0.057(2) Uani 1.000000 .
C21 C 0.5460(7) 0.3070(5) 0.5868(3) 0.0324(16) Uani 1.000000 .
C22 C 0.6623(8) 0.8538(5) 0.9544(3) 0.0392(18) Uani 1.000000 .
C23 C 0.5818(7) 0.2869(5) 0.6456(3) 0.0359(17) Uani 1.000000 .
C24 C 0.1421(8) 0.1859(6) 0.8687(3) 0.046(2) Uani 1.000000 .
C25 C 0.4553(6) 0.5894(4) 0.7396(2) 0.0277(15) Uani 1.000000 .
C26 C 0.5675(9) 0.2741(6) 0.4925(3) 0.047(2) Uani 1.000000 .
C27 C 0.3859(8) 0.0268(5) 0.5860(3) 0.0380(18) Uani 1.000000 .
C28 C 0.6013(8) 0.2557(5) 0.5463(3) 0.0432(19) Uani 1.000000 .
C29 C 0.0116(8) 0.3320(6) 0.4779(3) 0.041(2) Uani 1.000000 .
C2a C 0.4797(10) 0.3432(6) 0.4782(3) 0.052(2) Uani 1.000000 .
C2b C 0.2032(8) -0.1100(5) 0.6167(3) 0.046(2) Uani 1.000000 .
C2c C 0.2210(8) 0.4377(5) 0.9141(3) 0.0428(19) Uani 1.000000 .
C2d C -0.2207(8) -0.1214(5) 0.7093(2) 0.0370(18) Uani 1.000000 .
C2e C -0.2154(8) 0.5143(5) 0.6783(3) 0.0440(19) Uani 1.000000 .
C2f C 0.4578(9) 0.3766(6) 0.5721(3) 0.046(2) Uani 1.000000 .
C2g C 0.3789(7) -0.0421(5) 0.7521(3) 0.0355(17) Uani 1.000000 .
C2h C -0.0697(7) 0.3868(5) 0.7009(3) 0.0328(17) Uani 1.000000 .
C2i C -0.0972(9) 0.2436(6) 0.8407(3) 0.048(2) Uani 1.000000 .
C2j C -0.0438(8) 0.0003(5) 0.8871(3) 0.0347(17) Uani 1.000000 .
C2k C -0.2191(9) -0.1866(5) 0.6720(3) 0.042(2) Uani 1.000000 .
C2l C 0.4888(7) 0.7330(5) 0.9476(2) 0.0362(17) Uani 1.000000 .
C2m C 0.1276(8) -0.0805(5) 0.9449(3) 0.0382(18) Uani 1.000000 .
C2n C 0.2259(11) 0.4607(7) 1.0092(3) 0.068(3) Uani 1.000000 .
C2o C -0.1505(8) 0.4557(5) 0.7165(3) 0.043(2) Uani 1.000000 .
C2p C -0.0896(8) 0.2019(5) 0.7912(3) 0.0397(18) Uani 1.000000 .
C2q C 0.3025(9) -0.0216(5) 0.5480(3) 0.046(2) Uani 1.000000 .
C2r C 0.1534(9) 0.5761(6) 0.9491(3) 0.049(2) Uani 1.000000 .
C2s C 0.3843(7) 0.0071(5) 0.6423(3) 0.0331(16) Uani 1.000000 .
C2t C 0.6717(7) 0.7531(5) 0.8752(3) 0.0383(18) Uani 1.000000 .
C2u C 0.5443(8) 0.0571(5) 0.8319(3) 0.0394(18) Uani 1.000000 .
C2v C 0.5438(7) 0.0819(5) 0.7791(3) 0.0337(16) Uani 1.000000 .
C2w C 0.2084(9) -0.0896(6) 0.5639(3) 0.052(2) Uani 1.000000 .
C2x C 0.2914(7) -0.0642(5) 0.6578(3) 0.0370(17) Uani 1.000000 .
C2y C 0.6041(10) 0.8812(6) 1.0013(3) 0.053(2) Uani 1.000000 .
C2z C 0.4865(9) 0.8356(6) 1.0217(3) 0.053(2) Uani 1.000000 .
C30 C 0.4633(7) 0.0345(5) 0.7374(3) 0.0330(16) Uani 1.000000 .
C31 C 0.2934(7) -0.0874(5) 0.7123(3) 0.0403(18) Uani 1.000000 .
C32 C 0.3834(8) -0.0658(5) 0.8079(3) 0.0415(18) Uani 1.000000 .
C33 C 0.1779(12) 0.5448(6) 1.0013(3) 0.064(3) Uani 1.000000 .
C34 C 0.4301(8) 0.7616(6) 0.9948(2) 0.043(2) Uani 1.000000 .
C35 C 0.0856(9) 0.2596(6) 0.4616(3) 0.047(2) Uani 1.000000 .
C11 C 0.1539(7) 0.5535(5) 0.8469(3) 0.0332(16) Uani 1.000000 .
H1d H 0.6149(7) 0.3421(5) 0.9036(3) 0.044(2) Uiso 1.000000 R
H1y H 0.2722(7) 0.4059(4) 0.7098(2) 0.0368(19) Uiso 1.000000 R
H4 H 0.6494(7) 0.4825(5) 0.8756(2) 0.0377(19) Uiso 1.000000 R
H1j H 0.4612(8) 0.2445(5) 0.8526(3) 0.045(2) Uiso 1.000000 R
H1t H 0.3399(7) 0.2883(5) 0.7744(2) 0.043(2) Uiso 1.000000 R
H3 H 0.2048(8) 0.5230(5) 0.6441(2) 0.045(2) Uiso 1.000000 R
H16 H 0.2459(8) 0.6587(5) 0.6113(3) 0.048(2) Uiso 1.000000 R
H1p H 0.4194(8) 0.7547(5) 0.6561(3) 0.044(2) Uiso 1.000000 R
H1g H 0.5418(7) 0.7144(4) 0.7355(2) 0.0360(19) Uiso 1.000000 R
H2l H 0.4507(7) 0.6827(5) 0.9300(2) 0.043(2) Uiso 1.000000 R
H34 H 0.3517(8) 0.7306(6) 1.0084(2) 0.052(2) Uiso 1.000000 R
H2z H 0.4461(9) 0.8548(6) 1.0532(3) 0.063(3) Uiso 1.000000 R
H2y H 0.6436(10) 0.9306(6) 1.0195(3) 0.064(3) Uiso 1.000000 R
H22 H 0.7409(8) 0.8850(5) 0.9410(3) 0.047(2) Uiso 1.000000 R
H31 H 0.2357(7) -0.1349(5) 0.7221(3) 0.048(2) Uiso 1.000000 R
H2b H 0.1404(8) -0.1552(5) 0.6264(3) 0.055(2) Uiso 1.000000 R
H2w H 0.1494(9) -0.1206(6) 0.5379(3) 0.062(3) Uiso 1.000000 R
H2q H 0.3081(9) -0.0094(5) 0.5115(3) 0.055(2) Uiso 1.000000 R
H27 H 0.4445(8) 0.0731(5) 0.5750(3) 0.046(2) Uiso 1.000000 R
H2f H 0.4201(9) 0.4113(6) 0.5988(3) 0.055(2) Uiso 1.000000 R
H1n H 0.3642(10) 0.4441(7) 0.5086(3) 0.071(3) Uiso 1.000000 R
H2a H 0.4571(10) 0.3551(6) 0.4419(3) 0.063(3) Uiso 1.000000 R
H26 H 0.6048(9) 0.2391(6) 0.4658(3) 0.057(2) Uiso 1.000000 R
H28 H 0.6617(8) 0.2085(5) 0.5555(3) 0.052(2) Uiso 1.000000 R
H2v H 0.5979(7) 0.1315(5) 0.7703(3) 0.040(2) Uiso 1.000000 R
H32 H 0.3297(8) -0.1148(5) 0.8180(3) 0.050(2) Uiso 1.000000 R
H1z H 0.4670(8) -0.0364(5) 0.8822(3) 0.052(2) Uiso 1.000000 R
H2u H 0.5975(8) 0.0902(5) 0.8584(3) 0.047(2) Uiso 1.000000 R
H1f H -0.1293(7) 0.4584(5) 0.5261(3) 0.044(2) Uiso 1.000000 R
H29 H -0.0246(8) 0.3720(6) 0.4524(3) 0.050(2) Uiso 1.000000 R
H35 H 0.0978(9) 0.2500(6) 0.4251(3) 0.056(3) Uiso 1.000000 R
H1r H 0.1944(9) 0.1523(6) 0.4881(3) 0.057(3) Uiso 1.000000 R
H1m H 0.1642(7) 0.1695(5) 0.5779(2) 0.040(2) Uiso 1.000000 R
H2p H -0.1681(8) 0.2068(5) 0.7653(3) 0.048(2) Uiso 1.000000 R
H2i H -0.1795(9) 0.2767(6) 0.8478(3) 0.058(2) Uiso 1.000000 R
H1u H 0.0167(9) 0.2629(5) 0.9134(3) 0.056(3) Uiso 1.000000 R
H24 H 0.2197(8) 0.1801(6) 0.8950(3) 0.055(3) Uiso 1.000000 R
H15 H 0.2327(7) 0.1122(5) 0.8121(3) 0.046(2) Uiso 1.000000 R
H2h H -0.0264(7) 0.3495(5) 0.7268(3) 0.039(2) Uiso 1.000000 R
H1x H -0.2379(8) 0.5434(5) 0.6000(3) 0.050(2) Uiso 1.000000 R
H2e H -0.2719(8) 0.5605(5) 0.6899(3) 0.053(2) Uiso 1.000000 R
H2o H -0.1634(8) 0.4646(5) 0.7530(3) 0.052(2) Uiso 1.000000 R
H8 H -0.1896(7) -0.0124(4) 0.7916(2) 0.0352(18) Uiso 1.000000 R
H2j H -0.1007(8) 0.0499(5) 0.8804(3) 0.042(2) Uiso 1.000000 R
H1w H 0.0434(8) 0.0410(5) 0.9585(3) 0.049(2) Uiso 1.000000 R
H2m H 0.1851(8) -0.0834(5) 0.9773(3) 0.046(2) Uiso 1.000000 R
H1a H 0.1850(7) -0.1985(5) 0.9169(3) 0.041(2) Uiso 1.000000 R
H1o H 0.0071(8) -0.3222(5) 0.7350(2) 0.040(2) Uiso 1.000000 R
H2d H -0.2768(8) -0.0716(5) 0.7023(2) 0.044(2) Uiso 1.000000 R
H2k H -0.2754(9) -0.1816(5) 0.6394(3) 0.051(2) Uiso 1.000000 R
H1k H -0.1319(9) -0.3071(5) 0.6559(3) 0.050(2) Uiso 1.000000 R
H2r H 0.1218(9) 0.6334(6) 0.9439(3) 0.059(3) Uiso 1.000000 R
H33 H 0.1620(12) 0.5808(6) 1.0308(3) 0.077(3) Uiso 1.000000 R
H2n H 0.2438(11) 0.4398(7) 1.0442(3) 0.081(4) Uiso 1.000000 R
H20 H 0.2805(10) 0.3503(6) 0.9714(3) 0.068(3) Uiso 1.000000 R
H2c H 0.2338(8) 0.4003(5) 0.8849(3) 0.051(2) Uiso 1.000000 R
H1ia H -0.0254(7) 0.0581(5) 0.7227(2) 0.043(2) Uiso 1.000000 R
H1ib H 0.1401(7) 0.0892(5) 0.7204(2) 0.043(2) Uiso 1.000000 R
H23a H 0.6880(7) 0.2797(5) 0.6519(3) 0.043(2) Uiso 1.000000 R
H23b H 0.5532(7) 0.3361(5) 0.6675(3) 0.043(2) Uiso 1.000000 R
H2ta H 0.6860(7) 0.8050(5) 0.8537(3) 0.046(2) Uiso 1.000000 R
H2tb H 0.7686(7) 0.7284(5) 0.8841(3) 0.046(2) Uiso 1.000000 R
H11a H 0.1011(7) 0.5079(5) 0.8257(3) 0.0398(19) Uiso 1.000000 R
H11b H 0.2507(7) 0.5609(5) 0.8327(3) 0.0398(19) Uiso 1.000000 R
H2 H -0.0205(6) -0.3669(4) 0.8417(2) 0.0371(16) Uiso 1.000000 R
H1 H -0.0870(6) 0.1597(4) 0.66282(19) 0.0354(16) Uiso 1.000000 R
H H 0.4143(6) 0.2114(4) 0.6705(2) 0.0380(17) Uiso 1.000000 R
H3a H 0.4884(5) 0.6972(4) 0.8389(2) 0.0370(16) Uiso 1.000000 R
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
C1f C1 C6 119.0(7) . . ?
C1x C1 C6 118.9(6) . . ?
C1x C1 C1f 122.1(7) . . ?
C1t C2 C18 119.0(6) . . ?
C1y C2 C18 119.1(6) . . ?
C1y C2 C1t 122.0(5) . . ?
C11 N2 C 123.6(5) 1_545 . ?
H2 N2 C 118.2(4) . . ?
H2 N2 C11 118.2(3) . 1_545 ?
C1i N1 C9 120.7(5) . . ?
H1 N1 C9 119.6(4) . . ?
H1 N1 C1i 119.6(3) . . ?
N2 C O2 123.0(7) . . ?
C1h C O2 120.4(6) . . ?
C1h C N2 116.6(5) . . ?
C1b C3 C16 121.2(5) . . ?
H3 C3 C16 119.4(4) . . ?
H3 C3 C1b 119.4(3) . . ?
C1d C4 C18 120.9(5) . . ?
H4 C4 C18 119.5(3) . . ?
H4 C4 C1d 119.5(4) . . ?
C9 C5 C6 119.2(5) . . ?
C1e C5 C6 120.5(6) . . ?
C1e C5 C9 120.3(6) . . ?
C5 C6 C1 119.6(6) . . ?
C2h C6 C1 118.8(7) . . ?
C2h C6 C5 121.6(6) . . ?
N3 C7 O4 124.1(5) . . ?
C19 C7 O4 119.6(6) . . ?
C19 C7 N3 116.3(5) . . ?
C1q C8 C1l 120.3(7) . . ?
H8 C8 C1l 119.9(4) . . ?
H8 C8 C1q 119.9(4) . . ?
N1 C9 O3 122.3(6) . . ?
C5 C9 O3 120.6(5) . . ?
C5 C9 N1 117.1(5) . . ?
C1i C10 C15 121.4(7) . . ?
C2p C10 C15 118.6(6) . . ?
C2p C10 C1i 120.1(6) . . ?
C23 N C17 124.2(5) . . ?
H N C17 117.9(3) . . ?
H N C23 117.9(4) . . ?
C2t N3 C7 123.0(5) . . ?
H3a N3 C7 118.5(3) . . ?
H3a N3 C2t 118.5(4) . . ?
C1h C12 C1a 121.5(7) . . ?
C1q C12 C1a 118.6(6) . . ?
C1q C12 C1h 120.0(6) . . ?
C2r C13 C2c 117.7(7) . . ?
C11 C13 C2c 118.8(6) . . ?
C11 C13 C2r 123.5(7) . . ?
C1l C14 C1h 120.1(6) . . ?
C1o C14 C1h 121.7(7) . . ?
C1o C14 C1l 118.2(6) . . ?
C24 C15 C10 120.2(8) . . ?
H15 C15 C10 119.9(4) . . ?
H15 C15 C24 119.9(5) . . ?
C1p C16 C3 120.6(6) . . ?
H16 C16 C3 119.7(4) . . ?
H16 C16 C1p 119.7(4) . . ?
N C17 O1 124.3(6) . . ?
C1v C17 O1 120.0(7) . . ?
C1v C17 N 115.7(5) . . ?
C4 C18 C2 117.7(5) . . ?
C19 C18 C2 119.2(5) . . ?
C19 C18 C4 123.0(5) . . ?
C18 C19 C7 117.5(5) . . ?
C25 C19 C7 120.7(5) . . ?
C25 C19 C18 121.7(5) . . ?
C2m C1a C12 119.5(7) . . ?
H1a C1a C12 120.2(4) . . ?
H1a C1a C2m 120.2(5) . . ?
C1y C1b C3 121.9(5) . . ?
C25 C1b C3 119.4(5) . . ?
C25 C1b C1y 118.7(5) . . ?
C2l C1c C22 119.1(6) . . ?
C2t C1c C22 118.5(5) . . ?
C2t C1c C2l 122.5(6) . . ?
C1j C1d C4 120.9(6) . . ?
H1d C1d C4 119.5(4) . . ?
H1d C1d C1j 119.5(4) . . ?
C1m C1e C5 120.9(6) . . ?
C1s C1e C5 120.3(7) . . ?
C1s C1e C1m 118.9(6) . . ?
C1s C1f C1 121.5(7) . . ?
H1f C1f C1 119.3(5) . . ?
H1f C1f C1s 119.3(4) . . ?
C25 C1g C1p 121.4(5) . . ?
H1g C1g C1p 119.3(4) . . ?
H1g C1g C25 119.3(3) . . ?
C12 C1h C 119.0(6) . . ?
C14 C1h C 121.4(6) . . ?
C14 C1h C12 119.5(7) . . ?
C10 C1i N1 112.5(6) . . ?
H1ia C1i N1 109.1(3) . . ?
H1ia C1i C10 109.1(3) . . ?
H1ib C1i N1 109.1(3) . . ?
H1ib C1i C10 109.1(4) . . ?
H1ib C1i H1ia 107.8 . . ?
C1t C1j C1d 120.3(6) . . ?
H1j C1j C1d 119.9(4) . . ?
H1j C1j C1t 119.9(4) . . ?
C2k C1k C1o 120.9(7) . . ?
H1k C1k C1o 119.6(5) . . ?
H1k C1k C2k 119.6(4) . . ?
C14 C1l C8 120.3(6) . . ?
C2d C1l C8 119.6(7) . . ?
C2d C1l C14 120.0(6) . . ?
C1r C1m C1e 119.2(7) . . ?
H1m C1m C1e 120.4(3) . . ?
H1m C1m C1r 120.4(5) . . ?
C2f C1n C2a 118.6(9) . . ?
H1n C1n C2a 120.7(5) . . ?
H1n C1n C2f 120.7(6) . . ?
C1k C1o C14 120.8(7) . . ?
H1o C1o C14 119.6(4) . . ?
H1o C1o C1k 119.6(5) . . ?
C1g C1p C16 120.1(6) . . ?
H1p C1p C16 119.9(4) . . ?
H1p C1p C1g 119.9(4) . . ?
C12 C1q C8 119.9(6) . . ?
C2j C1q C8 121.0(7) . . ?
C2j C1q C12 119.2(6) . . ?
C35 C1r C1m 122.4(8) . . ?
H1r C1r C1m 118.8(5) . . ?
H1r C1r C35 118.8(5) . . ?
C1f C1s C1e 119.1(6) . . ?
C29 C1s C1e 119.1(7) . . ?
C29 C1s C1f 121.8(7) . . ?
C1j C1t C2 121.2(5) . . ?
H1t C1t C2 119.4(3) . . ?
H1t C1t C1j 119.4(4) . . ?
C2i C1u C24 119.8(7) . . ?
H1u C1u C24 120.1(4) . . ?
H1u C1u C2i 120.1(5) . . ?
C2s C1v C17 119.8(5) . . ?
C30 C1v C17 118.7(5) . . ?
C30 C1v C2s 121.4(5) . . ?
C2m C1w C2j 120.4(7) . . ?
H1w C1w C2j 119.8(5) . . ?
H1w C1w C2m 119.8(4) . . ?
C2e C1x C1 120.3(7) . . ?
H1x C1x C1 119.8(4) . . ?
H1x C1x C2e 119.8(5) . . ?
C1b C1y C2 121.9(5) . . ?
H1y C1y C2 119.1(3) . . ?
H1y C1y C1b 119.1(3) . . ?
C32 C1z C2u 120.0(6) . . ?
H1z C1z C2u 120.0(4) . . ?
H1z C1z C32 120.0(4) . . ?
C2n C20 C2c 120.2(9) . . ?
H20 C20 C2c 119.9(5) . . ?
H20 C20 C2n 119.9(6) . . ?
C28 C21 C23 120.9(7) . . ?
C2f C21 C23 120.5(7) . . ?
C2f C21 C28 118.6(7) . . ?
C2y C22 C1c 120.6(6) . . ?
H22 C22 C1c 119.7(4) . . ?
H22 C22 C2y 119.7(4) . . ?
C21 C23 N 112.2(5) . . ?
H23a C23 N 109.2(4) . . ?
H23a C23 C21 109.2(3) . . ?
H23b C23 N 109.2(4) . . ?
H23b C23 C21 109.2(4) . . ?
H23b C23 H23a 107.9 . . ?
C1u C24 C15 120.9(7) . . ?
H24 C24 C15 119.6(5) . . ?
H24 C24 C1u 119.6(4) . . ?
C1b C25 C19 119.3(6) . . ?
C1g C25 C19 123.4(5) . . ?
C1g C25 C1b 117.2(5) . . ?
C2a C26 C28 120.4(8) . . ?
H26 C26 C28 119.8(5) . . ?
H26 C26 C2a 119.8(5) . . ?
C2s C27 C2q 121.0(6) . . ?
H27 C27 C2q 119.5(4) . . ?
H27 C27 C2s 119.5(3) . . ?
C26 C28 C21 120.7(8) . . ?
H28 C28 C21 119.7(5) . . ?
H28 C28 C26 119.7(5) . . ?
C35 C29 C1s 120.5(7) . . ?
H29 C29 C1s 119.8(5) . . ?
H29 C29 C35 119.8(4) . . ?
C26 C2a C1n 120.3(8) . . ?
H2a C2a C1n 119.8(5) . . ?
H2a C2a C26 119.8(5) . . ?
C2x C2b C2w 121.7(6) . . ?
H2b C2b C2w 119.1(4) . . ?
H2b C2b C2x 119.1(4) . . ?
C20 C2c C13 121.2(8) . . ?
H2c C2c C13 119.4(4) . . ?
H2c C2c C20 119.4(5) . . ?
C2k C2d C1l 119.4(8) . . ?
H2d C2d C1l 120.3(4) . . ?
H2d C2d C2k 120.3(5) . . ?
C2o C2e C1x 120.6(8) . . ?
H2e C2e C1x 119.7(5) . . ?
H2e C2e C2o 119.7(5) . . ?
C21 C2f C1n 121.5(8) . . ?
H2f C2f C1n 119.2(6) . . ?
H2f C2f C21 119.2(4) . . ?
C31 C2g C30 119.1(6) . . ?
C32 C2g C30 118.1(6) . . ?
C32 C2g C31 122.7(6) . . ?
C2o C2h C6 120.1(7) . . ?
H2h C2h C6 119.9(4) . . ?
H2h C2h C2o 119.9(4) . . ?
C2p C2i C1u 119.2(8) . . ?
H2i C2i C1u 120.4(5) . . ?
H2i C2i C2p 120.4(5) . . ?
C1w C2j C1q 121.0(8) . . ?
H2j C2j C1q 119.5(4) . . ?
H2j C2j C1w 119.5(5) . . ?
C2d C2k C1k 120.8(7) . . ?
H2k C2k C1k 119.6(4) . . ?
H2k C2k C2d 119.6(5) . . ?
C34 C2l C1c 119.9(6) . . ?
H2l C2l C1c 120.1(4) . . ?
H2l C2l C34 120.1(4) . . ?
C1w C2m C1a 121.3(7) . . ?
H2m C2m C1a 119.3(5) . . ?
H2m C2m C1w 119.3(4) . . ?
C33 C2n C20 120.2(8) . . ?
H2n C2n C20 119.9(6) . . ?
H2n C2n C33 119.9(5) . . ?
C2h C2o C2e 121.3(7) . . ?
H2o C2o C2e 119.4(5) . . ?
H2o C2o C2h 119.4(4) . . ?
C2i C2p C10 121.4(7) . . ?
H2p C2p C10 119.3(4) . . ?
H2p C2p C2i 119.3(5) . . ?
C2w C2q C27 120.4(7) . . ?
H2q C2q C27 119.8(4) . . ?
H2q C2q C2w 119.8(4) . . ?
C33 C2r C13 120.9(8) . . ?
H2r C2r C13 119.6(5) . . ?
H2r C2r C33 119.6(6) . . ?
C27 C2s C1v 122.6(5) . . ?
C2x C2s C1v 119.5(6) . . ?
C2x C2s C27 117.9(6) . . ?
C1c C2t N3 113.9(5) . . ?
H2ta C2t N3 108.8(4) . . ?
H2ta C2t C1c 108.8(4) . . ?
H2tb C2t N3 108.8(4) . . ?
H2tb C2t C1c 108.8(4) . . ?
H2tb C2t H2ta 107.7 . . ?
C2v C2u C1z 120.3(6) . . ?
H2u C2u C1z 119.8(4) . . ?
H2u C2u C2v 119.8(4) . . ?
C30 C2v C2u 121.9(6) . . ?
H2v C2v C2u 119.0(4) . . ?
H2v C2v C30 119.0(4) . . ?
C2q C2w C2b 120.3(7) . . ?
H2w C2w C2b 119.8(4) . . ?
H2w C2w C2q 119.8(4) . . ?
C2s C2x C2b 118.6(6) . . ?
C31 C2x C2b 122.5(6) . . ?
C31 C2x C2s 118.9(6) . . ?
C2z C2y C22 120.4(7) . . ?
H2y C2y C22 119.8(4) . . ?
H2y C2y C2z 119.8(5) . . ?
C34 C2z C2y 119.3(7) . . ?
H2z C2z C2y 120.3(5) . . ?
H2z C2z C34 120.3(4) . . ?
C2g C30 C1v 118.6(6) . . ?
C2v C30 C1v 123.4(5) . . ?
C2v C30 C2g 118.0(6) . . ?
C2x C31 C2g 122.2(6) . . ?
H31 C31 C2g 118.9(4) . . ?
H31 C31 C2x 118.9(4) . . ?
C2g C32 C1z 121.7(6) . . ?
H32 C32 C1z 119.2(4) . . ?
H32 C32 C2g 119.2(4) . . ?
C2r C33 C2n 119.7(8) . . ?
H33 C33 C2n 120.1(5) . . ?
H33 C33 C2r 120.1(6) . . ?
C2z C34 C2l 120.7(6) . . ?
H34 C34 C2l 119.6(4) . . ?
H34 C34 C2z 119.6(4) . . ?
C29 C35 C1r 119.9(7) . . ?
H35 C35 C1r 120.0(5) . . ?
H35 C35 C29 120.0(4) . . ?
C13 C11 N2 115.2(6) . 1_565 ?
H11a C11 N2 108.5(3) . 1_565 ?
H11a C11 C13 108.5(3) . . ?
H11b C11 N2 108.5(3) . 1_565 ?
H11b C11 C13 108.5(3) . . ?
H11b C11 H11a 107.5 . . ?
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
O1 C17 1.235(8) . ?
O2 C 1.238(7) . ?
O3 C9 1.241(7) . ?
O4 C7 1.233(8) . ?
C1 C6 1.432(10) . ?
C1 C1f 1.403(9) . ?
C1 C1x 1.426(11) . ?
C2 C18 1.438(7) . ?
C2 C1t 1.418(9) . ?
C2 C1y 1.400(9) . ?
N2 C 1.340(7) . ?
N2 C11 1.445(9) 1_545 ?
N2 H2 0.8600 . ?
N1 C9 1.333(7) . ?
N1 C1i 1.448(9) . ?
N1 H1 0.8600 . ?
C C1h 1.480(10) . ?
C3 C16 1.347(10) . ?
C3 C1b 1.423(9) . ?
C3 H3 0.9300 . ?
C4 C18 1.427(8) . ?
C4 C1d 1.362(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.410(10) . ?
C5 C9 1.494(10) . ?
C5 C1e 1.407(8) . ?
C6 C2h 1.426(9) . ?
C7 N3 1.333(9) . ?
C7 C19 1.511(7) . ?
C8 C1l 1.400(9) . ?
C8 C1q 1.406(9) . ?
C8 H8 0.9300 . ?
C10 C15 1.396(9) . ?
C10 C1i 1.511(9) . ?
C10 C2p 1.401(10) . ?
N C17 1.317(9) . ?
N C23 1.470(7) . ?
N H 0.8600 . ?
N3 C2t 1.449(7) . ?
N3 H3a 0.8600 . ?
C12 C1a 1.438(9) . ?
C12 C1h 1.410(9) . ?
C12 C1q 1.431(10) . ?
C13 C2c 1.386(11) . ?
C13 C2r 1.394(10) . ?
C13 C11 1.507(9) . ?
C14 C1h 1.418(9) . ?
C14 C1l 1.418(10) . ?
C14 C1o 1.431(9) . ?
C15 C24 1.381(10) . ?
C15 H15 0.9300 . ?
C16 C1p 1.422(9) . ?
C16 H16 0.9300 . ?
C17 C1v 1.506(7) . ?
C18 C19 1.397(9) . ?
C19 C25 1.403(8) . ?
C1a C2m 1.373(10) . ?
C1a H1a 0.9300 . ?
C1b C1y 1.406(9) . ?
C1b C25 1.438(7) . ?
C1c C22 1.394(9) . ?
C1c C2l 1.391(8) . ?
C1c C2t 1.504(9) . ?
C1d C1j 1.407(8) . ?
C1d H1d 0.9300 . ?
C1e C1m 1.442(10) . ?
C1e C1s 1.414(10) . ?
C1f C1s 1.412(10) . ?
C1f H1f 0.9300 . ?
C1g C1p 1.366(9) . ?
C1g C25 1.434(9) . ?
C1g H1g 0.9300 . ?
C1i H1ia 0.9700 . ?
C1i H1ib 0.9700 . ?
C1j C1t 1.353(9) . ?
C1j H1j 0.9300 . ?
C1k C1o 1.356(10) . ?
C1k C2k 1.431(11) . ?
C1k H1k 0.9300 . ?
C1l C2d 1.448(9) . ?
C1m C1r 1.355(9) . ?
C1m H1m 0.9300 . ?
C1n C2a 1.398(13) . ?
C1n C2f 1.393(11) . ?
C1n H1n 0.9300 . ?
C1o H1o 0.9300 . ?
C1p H1p 0.9300 . ?
C1q C2j 1.427(9) . ?
C1r C35 1.393(12) . ?
C1r H1r 0.9300 . ?
C1s C29 1.422(9) . ?
C1t H1t 0.9300 . ?
C1u C24 1.384(12) . ?
C1u C2i 1.400(12) . ?
C1u H1u 0.9300 . ?
C1v C2s 1.396(8) . ?
C1v C30 1.411(9) . ?
C1w C2j 1.347(10) . ?
C1w C2m 1.418(11) . ?
C1w H1w 0.9300 . ?
C1x C2e 1.361(11) . ?
C1x H1x 0.9300 . ?
C1y H1y 0.9300 . ?
C1z C2u 1.420(10) . ?
C1z C32 1.355(10) . ?
C1z H1z 0.9300 . ?
C20 C2c 1.375(11) . ?
C20 C2n 1.370(13) . ?
C20 H20 0.9300 . ?
C21 C23 1.508(9) . ?
C21 C28 1.391(11) . ?
C21 C2f 1.373(11) . ?
C22 C2y 1.372(11) . ?
C22 H22 0.9300 . ?
C23 H23a 0.9700 . ?
C23 H23b 0.9700 . ?
C24 H24 0.9300 . ?
C26 C28 1.381(10) . ?
C26 C2a 1.363(12) . ?
C26 H26 0.9300 . ?
C27 C2q 1.371(9) . ?
C27 C2s 1.432(9) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C35 1.369(12) . ?
C29 H29 0.9300 . ?
C2a H2a 0.9300 . ?
C2b C2w 1.353(11) . ?
C2b C2x 1.423(9) . ?
C2b H2b 0.9300 . ?
C2c H2c 0.9300 . ?
C2d C2k 1.354(10) . ?
C2d H2d 0.9300 . ?
C2e C2o 1.412(12) . ?
C2e H2e 0.9300 . ?
C2f H2f 0.9300 . ?
C2g C30 1.449(8) . ?
C2g C31 1.387(9) . ?
C2g C32 1.430(9) . ?
C2h C2o 1.357(11) . ?
C2h H2h 0.9300 . ?
C2i C2p 1.383(10) . ?
C2i H2i 0.9300 . ?
C2j H2j 0.9300 . ?
C2k H2k 0.9300 . ?
C2l C34 1.385(10) . ?
C2l H2l 0.9300 . ?
C2m H2m 0.9300 . ?
C2n C33 1.371(14) . ?
C2n H2n 0.9300 . ?
C2o H2o 0.9300 . ?
C2p H2p 0.9300 . ?
C2q C2w 1.407(10) . ?
C2q H2q 0.9300 . ?
C2r C33 1.388(11) . ?
C2r H2r 0.9300 . ?
C2s C2x 1.435(8) . ?
C2t H2ta 0.9700 . ?
C2t H2tb 0.9700 . ?
C2u C2v 1.365(9) . ?
C2u H2u 0.9300 . ?
C2v C30 1.411(9) . ?
C2v H2v 0.9300 . ?
C2w H2w 0.9300 . ?
C2x C31 1.399(10) . ?
C2y C2z 1.387(10) . ?
C2y H2y 0.9300 . ?
C2z C34 1.382(11) . ?
C2z H2z 0.9300 . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C11 H11a 0.9700 . ?
C11 H11b 0.9700 . ?
