#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/79/2227956.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_2227956
loop_
_publ_author_name
'Liu, Wei-Yong'
'Xie, Yong-Sheng'
'Wang, Bai-Shan'
'Zhao, Bao-Xiang'
_publ_section_title
;
 2-[5-(1,3-Benzodioxol-5-yl)-3-ferrocenyl-4,5-dihydro-1H-pyrazol-1-yl]-4-phenyl-1,3-thiazole
;
_journal_coeditor_code           RZ2480
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1275
_journal_paper_doi               10.1107/S160053681003638X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Fe (C5 H5) (C24 H18 N3 O2 S)]'
_chemical_formula_moiety         'C29 H23 Fe N3 O2 S'
_chemical_formula_sum            'C29 H23 Fe N3 O2 S'
_chemical_formula_weight         533.41
_chemical_name_systematic
;
2-[5-(1,3-Benzodioxol-5-yl)-3-ferrocenyl-4,5-dihydro-1H-
pyrazol-1-yl]-4-phenyl-1,3-thiazole
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.776(8)
_cell_angle_beta                 100.416(8)
_cell_angle_gamma                112.767(7)
_cell_formula_units_Z            2
_cell_length_a                   10.228(5)
_cell_length_b                   11.018(5)
_cell_length_c                   12.604(6)
_cell_measurement_reflns_used    1390
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.44
_cell_measurement_theta_min      1.80
_cell_volume                     1172.7(10)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker SMART area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_sigmaI/netI    0.0611
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6579
_diffrn_reflns_theta_full        26.44
_diffrn_reflns_theta_max         26.44
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.766
_exptl_absorpt_correction_T_max  0.927
_exptl_absorpt_correction_T_min  0.894
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.296
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4716
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0500
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0498P)²+0.2299P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1061
_refine_ls_wR_factor_ref         0.1238
_reflns_number_gt                3140
_reflns_number_total             4716
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            rz2480.cif
_cod_data_source_block           I
_cod_database_code               2227956
_cod_database_fobs_code          2227956
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S S2 0.23898(10) 0.03306(12) 0.18898(8) 0.0590(3) Uani d . 1 . .
Fe Fe 0.13832(5) 0.39165(5) 0.68154(4) 0.04547(17) Uani d . 1 . .
O O1 0.9205(3) 0.6859(3) 0.8659(3) 0.0783(9) Uani d . 1 . .
O O2 0.8642(3) 0.4884(3) 0.9074(2) 0.0666(7) Uani d . 1 . .
N N2 0.3592(3) 0.1534(3) 0.4240(2) 0.0505(7) Uani d . 1 . .
N N3 0.2328(3) 0.1739(3) 0.4215(2) 0.0439(7) Uani d . 1 . .
N N7 0.4875(3) 0.0646(3) 0.3137(2) 0.0418(6) Uani d . 1 . .
C C1 0.7361(4) 0.0552(3) 0.2317(3) 0.0442(8) Uani d . 1 . .
H H1 0.7617 0.1343 0.3008 0.053 Uiso calc R 1 . .
C C2 0.8476(4) 0.0314(4) 0.1989(3) 0.0528(9) Uani d . 1 . .
H H2 0.9483 0.0949 0.2451 0.063 Uiso calc R 1 . .
C C3 0.8108(4) -0.0857(4) 0.0984(3) 0.0586(10) Uani d . 1 . .
H H3 0.8865 -0.1015 0.0758 0.070 Uiso calc R 1 . .
C C4 0.6632(4) -0.1795(4) 0.0311(3) 0.0644(11) Uani d . 1 . .
H H4 0.6382 -0.2595 -0.0371 0.077 Uiso calc R 1 . .
C C5 0.5519(4) -0.1557(4) 0.0642(3) 0.0546(9) Uani d . 1 . .
H H5 0.4514 -0.2211 0.0189 0.065 Uiso calc R 1 . .
C C6 0.5863(3) -0.0368(3) 0.1635(3) 0.0387(7) Uani d . 1 . .
C C7 0.4688(3) -0.0038(3) 0.1954(3) 0.0404(8) Uani d . 1 . .
C C8 0.3423(4) -0.0305(4) 0.1179(3) 0.0526(9) Uani d . 1 . .
H H8 0.3140 -0.0774 0.0361 0.063 Uiso calc R 1 . .
C C9 0.3752(4) 0.0896(3) 0.3212(3) 0.0423(8) Uani d . 1 . .
C C10 0.2057(3) 0.1734(3) 0.5167(3) 0.0368(7) Uani d . 1 . .
C C11 0.3027(4) 0.1360(3) 0.5895(3) 0.0442(8) Uani d . 1 . .
H H11A 0.2493 0.0363 0.5788 0.053 Uiso calc R 1 . .
H H11B 0.3392 0.1992 0.6729 0.053 Uiso calc R 1 . .
C C12 0.4307(4) 0.1597(4) 0.5398(3) 0.0429(8) Uani d . 1 . .
H H12 0.4559 0.0805 0.5287 0.051 Uiso calc R 1 . .
C C13 0.5684(4) 0.3028(4) 0.6171(3) 0.0425(8) Uani d . 1 . .
C C14 0.6077(4) 0.4218(4) 0.5902(3) 0.0534(10) Uani d . 1 . .
H H14 0.5540 0.4115 0.5173 0.064 Uiso calc R 1 . .
C C15 0.7264(4) 0.5575(4) 0.6701(4) 0.0624(11) Uani d . 1 . .
H H15 0.7526 0.6377 0.6521 0.075 Uiso calc R 1 . .
C C16 0.8005(4) 0.5666(4) 0.7735(4) 0.0558(10) Uani d . 1 . .
C C17 0.7652(4) 0.4490(4) 0.8002(3) 0.0476(8) Uani d . 1 . .
C C18 0.6510(4) 0.3179(4) 0.7253(3) 0.0456(8) Uani d . 1 . .
H H18 0.6278 0.2392 0.7452 0.055 Uiso calc R 1 . .
C C19 0.9424(5) 0.6410(4) 0.9566(4) 0.0806(13) Uani d . 1 . .
H H19A 0.9047 0.6804 1.0165 0.097 Uiso calc R 1 . .
H H19B 1.0491 0.6753 0.9936 0.097 Uiso calc R 1 . .
C C20 0.0906(3) 0.2054(3) 0.5491(3) 0.0410(8) Uani d . 1 . .
C C21 0.0226(4) 0.2786(4) 0.5058(3) 0.0522(9) Uani d . 1 . .
H H21 0.0404 0.3125 0.4438 0.063 Uiso calc R 1 . .
C C22 -0.0765(4) 0.2935(4) 0.5680(3) 0.0586(10) Uani d . 1 . .
H H22 -0.1389 0.3405 0.5573 0.070 Uiso calc R 1 . .
C C23 -0.0683(4) 0.2303(4) 0.6488(3) 0.0560(10) Uani d . 1 . .
H H23 -0.1236 0.2266 0.7046 0.067 Uiso calc R 1 . .
C C24 0.0342(4) 0.1770(3) 0.6385(3) 0.0488(9) Uani d . 1 . .
H H24 0.0622 0.1282 0.6847 0.059 Uiso calc R 1 . .
C C25 0.2947(5) 0.5917(4) 0.7109(4) 0.0785(13) Uani d . 1 . .
H H25 0.3093 0.6292 0.6504 0.094 Uiso calc R 1 . .
C C26 0.3654(4) 0.5192(4) 0.7469(5) 0.0796(14) Uani d . 1 . .
H H26 0.4390 0.4969 0.7168 0.096 Uiso calc R 1 . .
C C27 0.3135(5) 0.4839(4) 0.8335(4) 0.0777(13) Uani d . 1 . .
H H27 0.3447 0.4328 0.8756 0.093 Uiso calc R 1 . .
C C28 0.2109(5) 0.5350(4) 0.8506(4) 0.0749(13) Uani d . 1 . .
H H28 0.1571 0.5258 0.9070 0.090 Uiso calc R 1 . .
C C29 0.1981(5) 0.6019(4) 0.7753(4) 0.0716(12) Uani d . 1 . .
H H29 0.1345 0.6486 0.7689 0.086 Uiso calc R 1 . .
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'
Fe Fe 0.3463 0.8444 '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'
S S 0.1246 0.1234 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C8 S2 C9 . . 88.06(16) ?
C28 Fe C27 . . 40.31(17) ?
C28 Fe C20 . . 156.29(17) ?
C27 Fe C20 . . 121.27(17) ?
C28 Fe C24 . . 120.58(17) ?
C27 Fe C24 . . 107.07(17) ?
C20 Fe C24 . . 41.11(13) ?
C28 Fe C21 . . 161.29(17) ?
C27 Fe C21 . . 157.07(18) ?
C20 Fe C21 . . 40.97(13) ?
C24 Fe C21 . . 69.01(15) ?
C28 Fe C29 . . 40.11(17) ?
C27 Fe C29 . . 67.72(19) ?
C20 Fe C29 . . 162.05(16) ?
C24 Fe C29 . . 155.74(16) ?
C21 Fe C29 . . 125.12(18) ?
C28 Fe C25 . . 67.40(18) ?
C27 Fe C25 . . 67.3(2) ?
C20 Fe C25 . . 125.29(16) ?
C24 Fe C25 . . 161.49(17) ?
C21 Fe C25 . . 108.88(18) ?
C29 Fe C25 . . 40.46(16) ?
C28 Fe C26 . . 67.56(18) ?
C27 Fe C26 . . 40.16(18) ?
C20 Fe C26 . . 108.16(15) ?
C24 Fe C26 . . 124.54(17) ?
C21 Fe C26 . . 122.27(18) ?
C29 Fe C26 . . 67.75(18) ?
C25 Fe C26 . . 39.90(18) ?
C28 Fe C22 . . 124.29(17) ?
C27 Fe C22 . . 160.44(19) ?
C20 Fe C22 . . 68.64(14) ?
C24 Fe C22 . . 68.35(15) ?
C21 Fe C22 . . 40.95(13) ?
C29 Fe C22 . . 108.17(17) ?
C25 Fe C22 . . 122.91(19) ?
C26 Fe C22 . . 157.9(2) ?
C28 Fe C23 . . 107.49(17) ?
C27 Fe C23 . . 123.92(19) ?
C20 Fe C23 . . 68.31(14) ?
C24 Fe C23 . . 40.24(13) ?
C21 Fe C23 . . 68.53(15) ?
C29 Fe C23 . . 121.52(16) ?
C25 Fe C23 . . 157.59(18) ?
C26 Fe C23 . . 160.5(2) ?
C22 Fe C23 . . 40.48(15) ?
C16 O1 C19 . . 104.9(3) ?
C17 O2 C19 . . 105.1(3) ?
C9 N2 N3 . . 119.2(3) ?
C9 N2 C12 . . 125.6(3) ?
N3 N2 C12 . . 111.6(2) ?
C10 N3 N2 . . 107.5(2) ?
C9 N7 C7 . . 109.6(3) ?
C2 C1 C6 . . 120.9(3) ?
C2 C1 H1 . . 119.6 ?
C6 C1 H1 . . 119.6 ?
C3 C2 C1 . . 119.9(3) ?
C3 C2 H2 . . 120.1 ?
C1 C2 H2 . . 120.1 ?
C4 C3 C2 . . 120.1(3) ?
C4 C3 H3 . . 120.0 ?
C2 C3 H3 . . 120.0 ?
C3 C4 C5 . . 119.9(3) ?
C3 C4 H4 . . 120.1 ?
C5 C4 H4 . . 120.1 ?
C4 C5 C6 . . 121.0(3) ?
C4 C5 H5 . . 119.5 ?
C6 C5 H5 . . 119.5 ?
C5 C6 C1 . . 118.2(3) ?
C5 C6 C7 . . 121.7(3) ?
C1 C6 C7 . . 120.1(3) ?
C8 C7 N7 . . 115.0(3) ?
C8 C7 C6 . . 125.0(3) ?
N7 C7 C6 . . 120.0(3) ?
C7 C8 S2 . . 111.2(3) ?
C7 C8 H8 . . 124.4 ?
S2 C8 H8 . . 124.4 ?
N7 C9 N2 . . 124.1(3) ?
N7 C9 S2 . . 116.1(2) ?
N2 C9 S2 . . 119.8(2) ?
N3 C10 C20 . . 122.6(3) ?
N3 C10 C11 . . 113.8(3) ?
C20 C10 C11 . . 123.6(3) ?
C10 C11 C12 . . 102.0(3) ?
C10 C11 H11A . . 111.4 ?
C12 C11 H11A . . 111.4 ?
C10 C11 H11B . . 111.4 ?
C12 C11 H11B . . 111.4 ?
H11A C11 H11B . . 109.2 ?
N2 C12 C13 . . 112.5(3) ?
N2 C12 C11 . . 100.6(2) ?
C13 C12 C11 . . 112.1(3) ?
N2 C12 H12 . . 110.4 ?
C13 C12 H12 . . 110.4 ?
C11 C12 H12 . . 110.4 ?
C14 C13 C18 . . 119.1(3) ?
C14 C13 C12 . . 123.0(3) ?
C18 C13 C12 . . 117.6(3) ?
C13 C14 C15 . . 121.6(3) ?
C13 C14 H14 . . 119.2 ?
C15 C14 H14 . . 119.2 ?
C16 C15 C14 . . 116.9(3) ?
C16 C15 H15 . . 121.5 ?
C14 C15 H15 . . 121.5 ?
C15 C16 C17 . . 122.2(4) ?
C15 C16 O1 . . 128.3(4) ?
C17 C16 O1 . . 109.5(4) ?
C18 C17 O2 . . 128.8(3) ?
C18 C17 C16 . . 122.0(4) ?
O2 C17 C16 . . 109.2(3) ?
C17 C18 C13 . . 118.2(3) ?
C17 C18 H18 . . 120.9 ?
C13 C18 H18 . . 120.9 ?
O1 C19 O2 . . 108.4(3) ?
O1 C19 H19A . . 110.0 ?
O2 C19 H19A . . 110.0 ?
O1 C19 H19B . . 110.0 ?
O2 C19 H19B . . 110.0 ?
H19A C19 H19B . . 108.4 ?
C21 C20 C24 . . 107.9(3) ?
C21 C20 C10 . . 127.3(3) ?
C24 C20 C10 . . 124.7(3) ?
C21 C20 Fe . . 69.59(19) ?
C24 C20 Fe . . 69.48(18) ?
C10 C20 Fe . . 122.9(2) ?
C20 C21 C22 . . 107.5(3) ?
C20 C21 Fe . . 69.4(2) ?
C22 C21 Fe . . 69.9(2) ?
C20 C21 H21 . . 126.2 ?
C22 C21 H21 . . 126.2 ?
Fe C21 H21 . . 126.2 ?
C23 C22 C21 . . 107.9(3) ?
C23 C22 Fe . . 69.8(2) ?
C21 C22 Fe . . 69.2(2) ?
C23 C22 H22 . . 126.1 ?
C21 C22 H22 . . 126.1 ?
Fe C22 H22 . . 126.1 ?
C24 C23 C22 . . 108.8(3) ?
C24 C23 Fe . . 69.4(2) ?
C22 C23 Fe . . 69.8(2) ?
C24 C23 H23 . . 125.6 ?
C22 C23 H23 . . 125.6 ?
Fe C23 H23 . . 125.6 ?
C23 C24 C20 . . 108.0(3) ?
C23 C24 Fe . . 70.3(2) ?
C20 C24 Fe . . 69.41(18) ?
C23 C24 H24 . . 126.0 ?
C20 C24 H24 . . 126.0 ?
Fe C24 H24 . . 126.0 ?
C26 C25 C29 . . 108.5(4) ?
C26 C25 Fe . . 70.1(2) ?
C29 C25 Fe . . 69.7(2) ?
C26 C25 H25 . . 125.8 ?
C29 C25 H25 . . 125.8 ?
Fe C25 H25 . . 125.8 ?
C25 C26 C27 . . 107.8(4) ?
C25 C26 Fe . . 70.0(2) ?
C27 C26 Fe . . 69.4(2) ?
C25 C26 H26 . . 126.1 ?
C27 C26 H26 . . 126.1 ?
Fe C26 H26 . . 126.1 ?
C28 C27 C26 . . 108.0(4) ?
C28 C27 Fe . . 69.6(3) ?
C26 C27 Fe . . 70.4(3) ?
C28 C27 H27 . . 126.0 ?
C26 C27 H27 . . 126.0 ?
Fe C27 H27 . . 126.0 ?
C29 C28 C27 . . 108.7(4) ?
C29 C28 Fe . . 70.5(2) ?
C27 C28 Fe . . 70.1(2) ?
C29 C28 H28 . . 125.7 ?
C27 C28 H28 . . 125.7 ?
Fe C28 H28 . . 125.7 ?
C28 C29 C25 . . 107.1(4) ?
C28 C29 Fe . . 69.4(2) ?
C25 C29 Fe . . 69.8(2) ?
C28 C29 H29 . . 126.5 ?
C25 C29 H29 . . 126.5 ?
Fe C29 H29 . . 126.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S2 C8 . 1.714(3) ?
S2 C9 . 1.721(3) ?
Fe C28 . 2.013(4) ?
Fe C27 . 2.018(4) ?
Fe C20 . 2.019(3) ?
Fe C24 . 2.020(3) ?
Fe C21 . 2.021(4) ?
Fe C29 . 2.027(4) ?
Fe C25 . 2.028(4) ?
Fe C26 . 2.031(4) ?
Fe C22 . 2.031(4) ?
Fe C23 . 2.031(4) ?
O1 C16 . 1.376(5) ?
O1 C19 . 1.392(5) ?
O2 C17 . 1.359(4) ?
O2 C19 . 1.413(5) ?
N2 C9 . 1.345(4) ?
N2 N3 . 1.393(3) ?
N2 C12 . 1.478(4) ?
N3 C10 . 1.281(4) ?
N7 C9 . 1.294(4) ?
N7 C7 . 1.388(4) ?
C1 C2 . 1.369(4) ?
C1 C6 . 1.380(4) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.366(5) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.365(5) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.369(5) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.374(4) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.471(4) ?
C7 C8 . 1.337(4) ?
C8 H8 . 0.9300 ?
C10 C20 . 1.443(4) ?
C10 C11 . 1.488(4) ?
C11 C12 . 1.518(4) ?
C11 H11A . 0.9700 ?
C11 H11B . 0.9700 ?
C12 C13 . 1.505(5) ?
C12 H12 . 0.9800 ?
C13 C14 . 1.381(4) ?
C13 C18 . 1.392(4) ?
C14 C15 . 1.399(5) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.337(5) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.367(5) ?
C17 C18 . 1.344(5) ?
C18 H18 . 0.9300 ?
C19 H19A . 0.9700 ?
C19 H19B . 0.9700 ?
C20 C21 . 1.414(5) ?
C20 C24 . 1.418(4) ?
C21 C22 . 1.417(5) ?
C21 H21 . 0.9800 ?
C22 C23 . 1.405(5) ?
C22 H22 . 0.9800 ?
C23 C24 . 1.393(5) ?
C23 H23 . 0.9800 ?
C24 H24 . 0.9800 ?
C25 C26 . 1.385(6) ?
C25 C29 . 1.402(5) ?
C25 H25 . 0.9800 ?
C26 C27 . 1.390(6) ?
C26 H26 . 0.9800 ?
C27 C28 . 1.389(6) ?
C27 H27 . 0.9800 ?
C28 C29 . 1.385(6) ?
C28 H28 . 0.9800 ?
C29 H29 . 0.9800 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C15 H15 N3 2_666 0.93 2.49 3.402(6) 168
C28 H28 O2 2_667 0.98 2.43 3.337(6) 153
C22 H22 Cg1 1_455 0.98 2.97 3.709(5) 133
C26 H26 Cg1 1 0.98 2.90 3.844(5) 163
C5 H5 Cg2 1_544 0.93 2.91 3.658(5) 138
C8 H8 Cg3 2_655 0.93 2.98 3.590(4) 125
C11 H11A Cg4 2_556 0.97 2.85 3.670(4) 142
