#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/89/2218969.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2218969
loop_
_publ_author_name
'He, Qing-Peng'
'Qin, Xiao-Qiang'
'Wang, Xiao'
'Shi, Qiu-Lan'
'Wang, Yong'
_publ_section_title
;
 3-[4-(Dimethylamino)phenyl]-1,5-diphenylpentane-1,5-dione
;
_journal_coeditor_code           CV2435
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1652
_journal_paper_doi               10.1107/S1600536808023866
_journal_volume                  64
_journal_year                    2008
_chemical_formula_moiety         'C25 H25 N O2'
_chemical_formula_sum            'C25 H25 N O2'
_chemical_formula_weight         371.46
_chemical_name_systematic
;
3-[4-(Dimethylamino)phenyl]-1,5-diphenylpentane-1,5-dione
;
_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                90.4430(10)
_cell_angle_beta                 94.7820(10)
_cell_angle_gamma                99.862(2)
_cell_formula_units_Z            4
_cell_length_a                   9.9260(10)
_cell_length_b                   11.3749(14)
_cell_length_c                   18.853(2)
_cell_measurement_reflns_used    1876
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.933
_cell_measurement_theta_min      2.271
_cell_volume                     2089.4(4)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXS97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker SMART CCD 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  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0871
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11011
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.9788
_exptl_absorpt_correction_T_min  0.9645
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.166
_refine_diff_density_min         -0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         7259
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.1422
_refine_ls_R_factor_gt           0.0518
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0484P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1020
_refine_ls_wR_factor_ref         0.1385
_reflns_number_gt                3113
_reflns_number_total             7259
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cv2435.cif
_cod_data_source_block           I
_cod_original_cell_volume        2089.3(4)
_cod_database_code               2218969
_cod_database_fobs_code          2218969
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
N N1 -0.2518(3) 0.1016(2) 0.07384(14) 0.0746(8) Uani d . 1
N N2 0.7107(3) 0.3289(3) 0.54492(15) 0.0770(8) Uani d . 1
O O1 0.3269(2) 0.29812(16) 0.24964(10) 0.0591(6) Uani d . 1
O O2 0.3520(2) 0.69008(17) 0.22151(11) 0.0672(6) Uani d . 1
O O3 0.9223(2) 0.7410(2) 0.31919(13) 0.0890(8) Uani d . 1
O O4 0.7803(2) 0.5520(2) 0.12546(11) 0.0851(8) Uani d . 1
C C1 0.1699(3) 0.4704(2) 0.20068(15) 0.0484(8) Uani d . 1
H H1 0.2518 0.4698 0.1751 0.058 Uiso calc R 1
C C2 0.0584(3) 0.3716(2) 0.16849(15) 0.0442(7) Uani d . 1
C C3 -0.0406(3) 0.3083(2) 0.20687(15) 0.0538(8) Uani d . 1
H H3 -0.0384 0.3247 0.2554 0.065 Uiso d R 1
C C4 -0.1433(3) 0.2212(2) 0.17590(15) 0.0548(8) Uani d . 1
H H4 -0.2084 0.1811 0.2039 0.066 Uiso d R 1
C C5 -0.1514(3) 0.1923(2) 0.10427(15) 0.0504(8) Uani d . 1
C C6 -0.0526(3) 0.2565(3) 0.06505(15) 0.0638(9) Uani d . 1
H H6 -0.0549 0.2408 0.0164 0.077 Uiso d R 1
C C7 0.0484(3) 0.3429(3) 0.09681(15) 0.0586(9) Uani d . 1
H H7 0.1129 0.3839 0.0688 0.070 Uiso d R 1
C C8 -0.2579(4) 0.0717(3) 0.00048(18) 0.1051(14) Uani d . 1
H H8A -0.2723 0.1397 -0.0271 0.158 Uiso calc R 1
H H8B -0.3322 0.0068 -0.0112 0.158 Uiso calc R 1
H H8C -0.1731 0.0483 -0.0100 0.158 Uiso calc R 1
C C9 -0.3612(3) 0.0485(3) 0.11383(19) 0.0898(12) Uani d . 1
H H9A -0.3261 0.0017 0.1509 0.135 Uiso calc R 1
H H9B -0.4293 -0.0020 0.0830 0.135 Uiso calc R 1
H H9C -0.4018 0.1099 0.1345 0.135 Uiso calc R 1
C C10 0.2091(3) 0.4528(2) 0.27920(14) 0.0517(8) Uani d . 1
H H10A 0.2778 0.5200 0.2969 0.062 Uiso calc R 1
H H10B 0.1288 0.4524 0.3053 0.062 Uiso calc R 1
C C11 0.2644(3) 0.3393(2) 0.29382(15) 0.0438(7) Uani d . 1
C C12 0.2454(3) 0.2790(3) 0.36266(14) 0.0455(7) Uani d . 1
C C13 0.2109(3) 0.3365(3) 0.42188(16) 0.0600(9) Uani d . 1
H H13 0.1970 0.4152 0.4188 0.072 Uiso calc R 1
C C14 0.1968(3) 0.2784(4) 0.48502(18) 0.0782(11) Uani d . 1
H H14 0.1761 0.3180 0.5250 0.094 Uiso calc R 1
C C15 0.2138(4) 0.1613(4) 0.48865(19) 0.0938(13) Uani d . 1
H H15 0.2028 0.1211 0.5311 0.113 Uiso calc R 1
C C16 0.2465(4) 0.1033(3) 0.4305(2) 0.0950(13) Uani d . 1
H H16 0.2574 0.0238 0.4334 0.114 Uiso calc R 1
C C17 0.2635(3) 0.1622(3) 0.36776(17) 0.0728(10) Uani d . 1
H H17 0.2873 0.1229 0.3285 0.087 Uiso calc R 1
C C18 0.1245(3) 0.5911(2) 0.18845(16) 0.0560(8) Uani d . 1
H H18A 0.0851 0.5922 0.1397 0.067 Uiso calc R 1
H H18B 0.0524 0.5976 0.2192 0.067 Uiso calc R 1
C C19 0.2346(3) 0.6992(2) 0.20144(15) 0.0475(8) Uani d . 1
C C20 0.1967(3) 0.8179(2) 0.18730(14) 0.0469(7) Uani d . 1
C C21 0.2981(3) 0.9170(3) 0.19303(14) 0.0594(9) Uani d . 1
H H21 0.3884 0.9077 0.2049 0.071 Uiso calc R 1
C C22 0.2693(4) 1.0295(3) 0.18159(17) 0.0695(10) Uani d . 1
H H22 0.3398 1.0952 0.1851 0.083 Uiso calc R 1
C C23 0.1376(5) 1.0446(3) 0.16508(18) 0.0801(11) Uani d . 1
H H23 0.1175 1.1209 0.1584 0.096 Uiso calc R 1
C C24 0.0341(4) 0.9469(3) 0.15827(19) 0.0836(11) Uani d . 1
H H24 -0.0560 0.9570 0.1464 0.100 Uiso calc R 1
C C25 0.0640(3) 0.8339(3) 0.16907(17) 0.0682(9) Uani d . 1
H H25 -0.0062 0.7680 0.1640 0.082 Uiso calc R 1
C C26 0.7350(3) 0.5403(3) 0.26971(15) 0.0563(8) Uani d . 1
H H26 0.8298 0.5466 0.2572 0.068 Uiso calc R 1
C C27 0.7282(3) 0.4872(2) 0.34239(16) 0.0505(8) Uani d . 1
C C28 0.8433(3) 0.4613(2) 0.38126(17) 0.0553(8) Uani d . 1
H H28 0.9278 0.4806 0.3624 0.066 Uiso calc R 1
C C29 0.8387(3) 0.4083(3) 0.44654(17) 0.0580(9) Uani d . 1
H H29 0.9193 0.3921 0.4701 0.070 Uiso calc R 1
C C30 0.7166(3) 0.3785(3) 0.47788(17) 0.0551(8) Uani d . 1
C C31 0.6001(3) 0.4050(3) 0.43978(17) 0.0716(10) Uani d . 1
H H31 0.5155 0.3865 0.4586 0.086 Uiso calc R 1
C C32 0.6080(3) 0.4582(3) 0.37451(17) 0.0678(10) Uani d . 1
H H32 0.5278 0.4753 0.3509 0.081 Uiso calc R 1
C C33 0.8266(4) 0.2791(3) 0.57485(19) 0.0954(12) Uani d . 1
H H33A 0.8411 0.2150 0.5446 0.143 Uiso calc R 1
H H33B 0.8089 0.2494 0.6213 0.143 Uiso calc R 1
H H33C 0.9071 0.3399 0.5786 0.143 Uiso calc R 1
C C34 0.5808(4) 0.2732(4) 0.5674(2) 0.1185(16) Uani d . 1
H H34A 0.5191 0.3297 0.5657 0.178 Uiso calc R 1
H H34B 0.5934 0.2463 0.6153 0.178 Uiso calc R 1
H H34C 0.5430 0.2062 0.5364 0.178 Uiso calc R 1
C C35 0.6987(3) 0.6660(3) 0.26728(16) 0.0640(9) Uani d . 1
H H35A 0.6814 0.6865 0.2179 0.077 Uiso calc R 1
H H35B 0.6145 0.6651 0.2900 0.077 Uiso calc R 1
C C36 0.8079(3) 0.7616(3) 0.30282(15) 0.0579(9) Uani d . 1
C C37 0.7755(4) 0.8824(3) 0.31653(14) 0.0547(8) Uani d . 1
C C38 0.8810(4) 0.9747(3) 0.33986(16) 0.0742(10) Uani d . 1
H H38 0.9710 0.9610 0.3442 0.089 Uiso calc R 1
C C39 0.8547(5) 1.0854(3) 0.35654(18) 0.0856(12) Uani d . 1
H H39 0.9265 1.1458 0.3724 0.103 Uiso calc R 1
C C40 0.7232(5) 1.1073(3) 0.34998(19) 0.0929(13) Uani d . 1
H H40 0.7055 1.1824 0.3619 0.111 Uiso calc R 1
C C41 0.6170(4) 1.0184(4) 0.32569(19) 0.0912(12) Uani d . 1
H H41 0.5274 1.0332 0.3206 0.109 Uiso calc R 1
C C42 0.6445(4) 0.9068(3) 0.30883(16) 0.0691(10) Uani d . 1
H H42 0.5726 0.8470 0.2919 0.083 Uiso calc R 1
C C43 0.6433(3) 0.4592(3) 0.21342(14) 0.0594(9) Uani d . 1
H H43A 0.6464 0.3768 0.2251 0.071 Uiso calc R 1
H H43B 0.5494 0.4715 0.2156 0.071 Uiso calc R 1
C C44 0.6818(3) 0.4790(3) 0.13862(16) 0.0596(9) Uani d . 1
C C45 0.5958(4) 0.4051(3) 0.07981(15) 0.0560(8) Uani d . 1
C C46 0.4716(4) 0.3347(3) 0.09015(16) 0.0652(9) Uani d . 1
H H46 0.4407 0.3293 0.1354 0.078 Uiso d R 1
C C47 0.3927(4) 0.2721(3) 0.0337(2) 0.0849(12) Uani d . 1
H H47 0.3092 0.2247 0.0411 0.102 Uiso d R 1
C C48 0.4374(5) 0.2799(3) -0.0329(2) 0.0950(14) Uani d . 1
H H48 0.3836 0.2386 -0.0709 0.114 Uiso d R 1
C C49 0.5601(5) 0.3476(4) -0.0439(2) 0.0997(14) Uani d . 1
H H49 0.5902 0.3514 -0.0893 0.120 Uiso d R 1
C C50 0.6408(4) 0.4110(3) 0.01199(19) 0.0811(11) Uani d . 1
H H50 0.7247 0.4572 0.0041 0.097 Uiso d 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'
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_site_symmetry_1
_geom_angle
C5 N1 C8 . 120.7(3)
C5 N1 C9 . 120.1(3)
C8 N1 C9 . 118.7(3)
C30 N2 C34 . 119.6(3)
C30 N2 C33 . 118.6(3)
C34 N2 C33 . 114.6(3)
C2 C1 C10 . 112.8(2)
C2 C1 C18 . 109.4(2)
C10 C1 C18 . 111.5(2)
C2 C1 H1 . 107.6
C10 C1 H1 . 107.6
C18 C1 H1 . 107.6
C3 C2 C7 . 115.7(3)
C3 C2 C1 . 123.5(3)
C7 C2 C1 . 120.8(3)
C2 C3 C4 . 122.3(3)
C2 C3 H3 . 118.8
C4 C3 H3 . 118.8
C5 C4 C3 . 121.5(3)
C5 C4 H4 . 119.3
C3 C4 H4 . 119.3
C4 C5 C6 . 116.5(3)
C4 C5 N1 . 121.3(3)
C6 C5 N1 . 122.2(3)
C7 C6 C5 . 121.1(3)
C7 C6 H6 . 119.5
C5 C6 H6 . 119.5
C6 C7 C2 . 122.9(3)
C6 C7 H7 . 118.6
C2 C7 H7 . 118.6
N1 C8 H8A . 109.5
N1 C8 H8B . 109.5
H8A C8 H8B . 109.5
N1 C8 H8C . 109.5
H8A C8 H8C . 109.5
H8B C8 H8C . 109.5
N1 C9 H9A . 109.5
N1 C9 H9B . 109.5
H9A C9 H9B . 109.5
N1 C9 H9C . 109.5
H9A C9 H9C . 109.5
H9B C9 H9C . 109.5
C11 C10 C1 . 113.8(2)
C11 C10 H10A . 108.8
C1 C10 H10A . 108.8
C11 C10 H10B . 108.8
C1 C10 H10B . 108.8
H10A C10 H10B . 107.7
O1 C11 C12 1 119.9(3)
O1 C11 C12 . 119.9(3)
O1 C11 C10 1 120.0(3)
O1 C11 C10 . 120.0(3)
C12 C11 C10 . 120.2(3)
C17 C12 C13 . 119.0(3)
C17 C12 C11 . 118.6(3)
C13 C12 C11 . 122.3(3)
C14 C13 C12 . 120.6(3)
C14 C13 H13 . 119.7
C12 C13 H13 . 119.7
C13 C14 C15 . 119.3(3)
C13 C14 H14 . 120.3
C15 C14 H14 . 120.3
C16 C15 C14 . 120.6(4)
C16 C15 H15 . 119.7
C14 C15 H15 . 119.7
C15 C16 C17 . 120.0(4)
C15 C16 H16 . 120.0
C17 C16 H16 . 120.0
C16 C17 C12 . 120.4(3)
C16 C17 H17 . 119.8
C12 C17 H17 . 119.8
C19 C18 C1 . 116.0(2)
C19 C18 H18A . 108.3
C1 C18 H18A . 108.3
C19 C18 H18B . 108.3
C1 C18 H18B . 108.3
H18A C18 H18B . 107.4
O2 C19 C20 . 120.8(3)
O2 C19 C18 . 121.3(3)
C20 C19 C18 . 117.9(3)
C21 C20 C25 . 118.2(3)
C21 C20 C19 . 118.8(3)
C25 C20 C19 . 123.1(3)
C22 C21 C20 . 121.6(3)
C22 C21 H21 . 119.2
C20 C21 H21 . 119.2
C23 C22 C21 . 119.9(3)
C23 C22 H22 . 120.1
C21 C22 H22 . 120.1
C22 C23 C24 . 119.9(3)
C22 C23 H23 . 120.1
C24 C23 H23 . 120.1
C23 C24 C25 . 120.0(3)
C23 C24 H24 . 120.0
C25 C24 H24 . 120.0
C20 C25 C24 . 120.6(3)
C20 C25 H25 . 119.7
C24 C25 H25 . 119.7
C27 C26 C43 . 111.4(2)
C27 C26 C35 . 112.9(2)
C43 C26 C35 . 109.9(2)
C27 C26 H26 . 107.5
C43 C26 H26 . 107.5
C35 C26 H26 . 107.5
C32 C27 C28 . 114.9(3)
C32 C27 C26 . 123.1(3)
C28 C27 C26 . 122.0(3)
C29 C28 C27 . 123.0(3)
C29 C28 H28 . 118.5
C27 C28 H28 . 118.5
C28 C29 C30 . 121.4(3)
C28 C29 H29 . 119.3
C30 C29 H29 . 119.3
C29 C30 C31 . 116.3(3)
C29 C30 N2 . 122.2(3)
C31 C30 N2 . 121.4(3)
C32 C31 C30 . 120.9(3)
C32 C31 H31 . 119.5
C30 C31 H31 . 119.5
C27 C32 C31 . 123.5(3)
C27 C32 H32 . 118.3
C31 C32 H32 . 118.3
N2 C33 H33A . 109.5
N2 C33 H33B . 109.5
H33A C33 H33B . 109.5
N2 C33 H33C . 109.5
H33A C33 H33C . 109.5
H33B C33 H33C . 109.5
N2 C34 H34A . 109.5
N2 C34 H34B . 109.5
H34A C34 H34B . 109.5
N2 C34 H34C . 109.5
H34A C34 H34C . 109.5
H34B C34 H34C . 109.5
C36 C35 C26 . 114.4(3)
C36 C35 H35A . 108.7
C26 C35 H35A . 108.7
C36 C35 H35B . 108.7
C26 C35 H35B . 108.7
H35A C35 H35B . 107.6
O3 C36 C37 . 120.1(3)
O3 C36 C35 . 120.3(3)
C37 C36 C35 . 119.6(3)
C42 C37 C38 . 117.8(3)
C42 C37 C36 . 122.9(3)
C38 C37 C36 . 119.3(3)
C39 C38 C37 . 121.1(4)
C39 C38 H38 . 119.4
C37 C38 H38 . 119.4
C40 C39 C38 . 120.2(4)
C40 C39 H39 . 119.9
C38 C39 H39 . 119.9
C39 C40 C41 . 119.9(4)
C39 C40 H40 . 120.0
C41 C40 H40 . 120.0
C40 C41 C42 . 119.5(4)
C40 C41 H41 . 120.3
C42 C41 H41 . 120.3
C37 C42 C41 . 121.4(3)
C37 C42 H42 . 119.3
C41 C42 H42 . 119.3
C44 C43 C26 . 114.6(2)
C44 C43 H43A . 108.6
C26 C43 H43A . 108.6
C44 C43 H43B . 108.6
C26 C43 H43B . 108.6
H43A C43 H43B . 107.6
O4 C44 C45 . 120.3(3)
O4 C44 C43 . 121.5(3)
C45 C44 C43 . 118.2(3)
C46 C45 C50 . 118.9(3)
C46 C45 C44 . 122.4(3)
C50 C45 C44 . 118.6(3)
C45 C46 C47 . 120.5(3)
C45 C46 H46 . 119.8
C47 C46 H46 . 119.8
C48 C47 C46 . 120.0(4)
C48 C47 H47 . 120.0
C46 C47 H47 . 120.0
C49 C48 C47 . 120.3(4)
C49 C48 H48 . 119.8
C47 C48 H48 . 119.8
CG1 C48 H48 . 179.5
C48 C49 C50 . 120.6(4)
C48 C49 H49 . 119.7
C50 C49 H49 . 119.7
C49 C50 C45 . 119.7(4)
C49 C50 H50 . 120.2
C45 C50 H50 . 120.2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
N1 C5 . 1.389(3)
N1 C8 . 1.416(4)
N1 C9 . 1.425(4)
N2 C30 . 1.390(4)
N2 C34 . 1.435(4)
N2 C33 . 1.443(4)
O1 C11 . 1.216(3)
O2 C19 . 1.217(3)
O3 C36 . 1.214(3)
O4 C44 . 1.213(3)
C1 C2 . 1.519(3)
C1 C10 . 1.523(3)
C1 C18 . 1.529(4)
C1 H1 . 0.9800
C2 C3 . 1.376(3)
C2 C7 . 1.379(3)
C3 C4 . 1.381(3)
C3 H3 . 0.9301
C4 C5 . 1.380(4)
C4 H4 . 0.9300
C5 C6 . 1.388(4)
C6 C7 . 1.372(3)
C6 H6 . 0.9301
C7 H7 . 0.9300
C8 H8A . 0.9600
C8 H8B . 0.9600
C8 H8C . 0.9600
C9 H9A . 0.9600
C9 H9B . 0.9600
C9 H9C . 0.9600
C10 C11 . 1.506(4)
C10 H10A . 0.9700
C10 H10B . 0.9700
C11 O1 1 1.216(3)
C11 C12 . 1.484(4)
C12 C17 . 1.374(4)
C12 C13 . 1.386(4)
C13 C14 . 1.371(4)
C13 H13 . 0.9300
C14 C15 . 1.372(5)
C14 H14 . 0.9300
C15 C16 . 1.366(5)
C15 H15 . 0.9300
C16 C17 . 1.372(4)
C16 H16 . 0.9300
C17 H17 . 0.9300
C18 C19 . 1.503(3)
C18 H18A . 0.9700
C18 H18B . 0.9700
C19 C20 . 1.483(4)
C20 C21 . 1.374(3)
C20 C25 . 1.376(4)
C21 C22 . 1.373(4)
C21 H21 . 0.9300
C22 C23 . 1.359(4)
C22 H22 . 0.9300
C23 C24 . 1.376(4)
C23 H23 . 0.9300
C24 C25 . 1.381(4)
C24 H24 . 0.9300
C25 H25 . 0.9300
C26 C27 . 1.503(4)
C26 C43 . 1.530(3)
C26 C35 . 1.534(4)
C26 H26 . 0.9800
C27 C32 . 1.374(4)
C27 C28 . 1.382(4)
C28 C29 . 1.376(4)
C28 H28 . 0.9300
C29 C30 . 1.383(4)
C29 H29 . 0.9300
C30 C31 . 1.389(4)
C31 C32 . 1.378(4)
C31 H31 . 0.9300
C32 H32 . 0.9300
C33 H33A . 0.9600
C33 H33B . 0.9600
C33 H33C . 0.9600
C34 H34A . 0.9600
C34 H34B . 0.9600
C34 H34C . 0.9600
C35 C36 . 1.506(4)
C35 H35A . 0.9700
C35 H35B . 0.9700
C36 C37 . 1.489(4)
C37 C42 . 1.371(4)
C37 C38 . 1.390(4)
C38 C39 . 1.368(4)
C38 H38 . 0.9300
C39 C40 . 1.366(5)
C39 H39 . 0.9300
C40 C41 . 1.375(4)
C40 H40 . 0.9300
C41 C42 . 1.384(4)
C41 H41 . 0.9300
C42 H42 . 0.9300
C43 C44 . 1.500(4)
C43 H43A . 0.9700
C43 H43B . 0.9700
C44 C45 . 1.499(4)
C45 C46 . 1.380(4)
C45 C50 . 1.387(4)
C46 C47 . 1.382(4)
C46 H46 . 0.9299
C47 C48 . 1.364(5)
C47 H47 . 0.9300
C48 C49 . 1.357(5)
C48 H48 . 0.9299
C49 C50 . 1.386(5)
C49 H49 . 0.9298
C50 H50 . 0.9300
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Cg1 Cg1 3.773(4) 2_665 yes
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
C46 H46 O1 1 0.93 2.51 3.436(4) 172.1
C23 H23 Cg2 1_565 0.93 2.67 3.535(4) 155.3
