#------------------------------------------------------------------------------
#$Date: 2016-03-21 03:16:33 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178428 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/49/4024997.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_4024997
loop_
_publ_author_name
'Jarugu Narasimha Moorthy'
'Palani Natarajan'
'Paloth Venugopalan'
_publ_contact_author_address
;Departmet of chemistry
Indian Institute of Technology - Kanpur
Kanpur - 208 016
INDIA
;
_publ_contact_author_email       moorthy@iitk.ac.in
_publ_contact_author_fax         +915122597436
_publ_contact_author_name        'Prof. J. N. Moorthy'
_publ_contact_author_phone       +915122597498
_publ_section_title
;
Abundant Lattice Inclusion Phenomenon with Sterically Hindered and
Inherently Shape-Selective Tetraarylpyrenes
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8566
_journal_page_last               8577
_journal_paper_doi               10.1021/jo901465f
_journal_volume                  74
_journal_year                    2009
_chemical_formula_sum            'C41 H43 O2'
_chemical_formula_weight         567.75
_chemical_name_common            tetra(2,6-dimethyl-4-methoxyphenyl)pyrene
_chemical_name_systematic
;
  tetra(2,6-dimethyl-4-methoxyphenyl)pyrene
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      13
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.249(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.5223(15)
_cell_length_b                   10.7914(10)
_cell_length_c                   19.2348(18)
_cell_measurement_reflns_used    1651
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      20.29
_cell_measurement_theta_min      2.17
_cell_volume                     3170.6(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXS-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker SMART APEX'
_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  0.0503
_diffrn_reflns_av_sigmaI/netI    0.0619
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15964
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'color less'
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thick blacks'
_exptl_crystal_F_000             1220
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.376
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     520
_refine_ls_number_reflns         5498
_refine_ls_number_restraints     70
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.1460
_refine_ls_R_factor_gt           0.0869
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1398P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2250
_refine_ls_wR_factor_ref         0.2607
_reflns_number_gt                2937
_reflns_number_total             5498
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo901465f_si_001_17.cif
_cod_data_source_block           H2.G14
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2/n
_cod_database_code               4024997
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.1040(2) 0.9085(3) 0.37215(14) 0.0892(9) Uani 1 1 d . A 1
O2 O 0.51717(18) 0.2286(3) 0.06603(15) 0.1042(11) Uani 1 1 d . A 1
C1 C -0.1151(2) 0.6366(3) 0.04000(16) 0.0512(8) Uani 1 1 d . . 1
H1 H -0.1654 0.6805 0.0445 0.061 Uiso 1 1 calc R . 1
C2 C -0.0444(2) 0.6448(3) 0.09109(16) 0.0498(8) Uani 1 1 d . A 1
H2 H -0.0470 0.6947 0.1301 0.060 Uiso 1 1 calc R A 1
C3 C 0.0349(2) 0.5797(3) 0.08764(15) 0.0455(8) Uani 1 1 d . A 1
C4 C 0.1089(2) 0.5874(3) 0.14080(16) 0.0494(8) Uani 1 1 d . A 1
C5 C 0.1845(2) 0.5227(3) 0.13341(16) 0.0548(9) Uani 1 1 d . A 1
H5 H 0.2335 0.5292 0.1689 0.066 Uiso 1 1 calc R A 1
C6 C 0.1896(2) 0.4489(3) 0.07504(15) 0.0487(8) Uani 1 1 d . A 1
C7 C 0.1150(2) 0.4382(3) 0.02108(15) 0.0483(8) Uani 1 1 d . . 1
C8 C 0.0372(2) 0.5041(3) 0.02716(14) 0.0440(8) Uani 1 1 d . . 1
C9 C 0.2734(2) 0.3852(3) 0.06966(16) 0.0555(9) Uani 1 1 d . A 1
C10 C 0.3310(2) 0.4375(4) 0.02917(18) 0.0716(11) Uani 1 1 d . A 1
C11 C 0.4109(3) 0.3802(5) 0.0281(2) 0.0876(14) Uani 1 1 d . A 1
H11 H 0.4485 0.4128 0.0001 0.105 Uiso 1 1 calc R A 1
C12 C 0.4352(3) 0.2750(5) 0.0681(2) 0.0797(13) Uani 1 1 d . A 1
C13 C 0.3783(2) 0.2217(4) 0.10650(18) 0.0650(10) Uani 1 1 d . A 1
H13 H 0.3942 0.1496 0.1321 0.078 Uiso 1 1 calc R A 1
C14 C 0.2964(2) 0.2757(3) 0.10724(17) 0.0577(9) Uani 1 1 d . A 1
C15 C 0.2336(2) 0.2150(3) 0.14760(19) 0.0667(10) Uani 1 1 d . A 1
H15A H 0.2591 0.1400 0.1689 0.100 Uiso 1 1 calc R A 1
H15B H 0.1802 0.1960 0.1160 0.100 Uiso 1 1 calc R A 1
H15C H 0.2215 0.2703 0.1838 0.100 Uiso 1 1 calc R A 1
C16 C 0.3071(3) 0.5539(5) -0.0125(2) 0.0955(15) Uani 1 1 d . A 1
H16A H 0.3561 0.5808 -0.0330 0.143 Uiso 1 1 calc R A 1
H16B H 0.2920 0.6174 0.0181 0.143 Uiso 1 1 calc R A 1
H16C H 0.2580 0.5379 -0.0494 0.143 Uiso 1 1 calc R A 1
C18 C 0.5551(3) 0.1494(6) 0.1223(3) 0.128(2) Uani 1 1 d . A 1
H18A H 0.5605 0.1933 0.1663 0.192 Uiso 1 1 calc R A 1
H18B H 0.6121 0.1234 0.1151 0.192 Uiso 1 1 calc R A 1
H18C H 0.5185 0.0780 0.1235 0.192 Uiso 1 1 calc R A 1
C19 C 0.1094(2) 0.6691(3) 0.20447(15) 0.0491(8) Uani 1 1 d . A 1
C20 C 0.1328(2) 0.7938(3) 0.20109(16) 0.0529(9) Uani 1 1 d . A 1
C21 C 0.1300(2) 0.8697(3) 0.25868(17) 0.0588(9) Uani 1 1 d . A 1
H21 H 0.1450 0.9528 0.2568 0.071 Uiso 1 1 calc R A 1
C22 C 0.1048(2) 0.8228(4) 0.31935(19) 0.0666(10) Uani 1 1 d . A 1
C23 C 0.0834(3) 0.7007(4) 0.32302(18) 0.0705(11) Uani 1 1 d . A 1
H23 H 0.0672 0.6697 0.3640 0.085 Uiso 1 1 calc R A 1
C24 C 0.0855(2) 0.6217(3) 0.26570(17) 0.0614(10) Uani 1 1 d . A 1
C25 C 0.0601(3) 0.4868(4) 0.26986(18) 0.0763(12) Uani 1 1 d . A 1
H25A H 0.0103 0.4695 0.2339 0.114 Uiso 1 1 calc R A 1
H25B H 0.0456 0.4702 0.3155 0.114 Uiso 1 1 calc R A 1
H25C H 0.1082 0.4352 0.2629 0.114 Uiso 1 1 calc R A 1
C26 C 0.1605(3) 0.8453(3) 0.13607(17) 0.0659(10) Uani 1 1 d . A 1
H26A H 0.1740 0.9317 0.1429 0.099 Uiso 1 1 calc R A 1
H26B H 0.1139 0.8353 0.0964 0.099 Uiso 1 1 calc R A 1
H26C H 0.2114 0.8018 0.1273 0.099 Uiso 1 1 calc R A 1
C27 C 0.0744(4) 0.8657(5) 0.4348(2) 0.1125(19) Uani 1 1 d . A 1
H27A H 0.0151 0.8371 0.4226 0.169 Uiso 1 1 calc R A 1
H27B H 0.0773 0.9325 0.4681 0.169 Uiso 1 1 calc R A 1
H27C H 0.1112 0.7990 0.4555 0.169 Uiso 1 1 calc R A 1
C28 C -0.2015(8) 0.5582(9) 0.2112(7) 0.057(4) Uani 0.50 1 d PD . 1
H28A H -0.1661 0.5271 0.1790 0.068 Uiso 0.50 1 d PR . 1
C29 C -0.281(2) 0.640(4) 0.1876(14) 0.34(3) Uani 0.50 1 d PD . 1
H29A H -0.2911 0.6745 0.1369 0.413 Uiso 0.50 1 d PR . 1
C30 C -0.3391(17) 0.646(2) 0.2282(12) 0.191(15) Uani 0.50 1 d PD . 1
H30A H -0.3957 0.6846 0.2197 0.229 Uiso 0.50 1 d PR . 1
C31 C -0.2906(12) 0.5697(14) 0.2896(9) 0.149(12) Uani 0.50 1 d PD . 1
H31A H -0.3276 0.5364 0.3201 0.179 Uiso 0.50 1 d PR . 1
C32 C -0.2148(7) 0.6403(7) 0.3278(6) 0.060(2) Uani 0.50 1 d PD . 1
H32A H -0.1865 0.5951 0.3685 0.072 Uiso 0.50 1 d PR . 1
C33 C -0.1571(8) 0.6356(12) 0.2733(7) 0.079(6) Uani 0.50 1 d PD . 1
H33A H -0.1031 0.5971 0.2947 0.095 Uiso 0.50 1 d PR . 1
C34 C -0.1330(7) 0.7709(8) 0.2625(6) 0.098(3) Uani 0.50 1 d PD . 1
H34A H -0.0958 0.8006 0.2312 0.117 Uiso 0.50 1 d PR . 1
C35 C -0.1727(7) 0.8410(9) 0.3060(5) 0.104(3) Uani 0.50 1 d PD B 1
H35A H -0.1684 0.9298 0.3070 0.125 Uiso 0.50 1 d PR B 1
C36 C -0.2226(8) 0.7732(9) 0.3494(7) 0.120(4) Uani 0.50 1 d PD . 1
H36A H -0.2014 0.7879 0.3987 0.144 Uiso 0.50 1 d PR . 1
H36B H -0.2833 0.7961 0.3384 0.144 Uiso 0.50 1 d PR . 1
C37 C -0.2500 0.4691(6) 0.2500 0.117(3) Uani 1 2 d SD . 1
H37A H -0.2136 0.4135 0.2813 0.141 Uiso 0.50 1 d PR . 1
H37B H -0.2922 0.4230 0.2175 0.141 Uiso 0.50 1 d PR . 1
C38 C 0.5516(6) 0.1720(9) 0.4322(4) 0.118(6) Uani 0.523(7) 1 d PD C 1
H38A H 0.5216 0.1918 0.4715 0.142 Uiso 0.523(7) 1 calc PR C 1
C39 C 0.5183(19) 0.0613(17) 0.3872(9) 0.49(4) Uani 0.523(7) 1 d PD C 1
H39A H 0.4889 -0.0083 0.3994 0.590 Uiso 0.523(7) 1 calc PR C 1
C40 C 0.5415(8) 0.0884(14) 0.3262(8) 0.36(3) Uani 0.523(7) 1 d PD C 1
H40A H 0.5213 0.0458 0.2845 0.435 Uiso 0.523(7) 1 calc PR C 1
C41 C 0.6045(6) 0.1961(11) 0.3316(5) 0.167(11) Uani 0.523(7) 1 d PD C 1
H41A H 0.6109 0.2354 0.2869 0.200 Uiso 0.523(7) 1 calc PR C 1
C42 C 0.6901(6) 0.1640(12) 0.3818(4) 0.165(8) Uani 0.523(7) 1 d PD C 1
H42A H 0.7344 0.2290 0.3827 0.198 Uiso 0.523(7) 1 calc PR C 1
C43 C 0.6512(5) 0.1625(11) 0.4490(5) 0.127(6) Uani 0.523(7) 1 d PD C 1
H43A H 0.6772 0.2259 0.4828 0.152 Uiso 0.523(7) 1 calc PR C 1
C44 C 0.6827(19) 0.0314(18) 0.4722(10) 0.28(2) Uani 0.523(7) 1 d PD C 1
H44A H 0.6689 -0.0012 0.5136 0.340 Uiso 0.523(7) 1 calc PR C 1
C45 C 0.7302(6) -0.0384(8) 0.4337(5) 0.085(3) Uani 0.523(7) 1 d PD C 1
H45A H 0.7586 -0.1133 0.4458 0.102 Uiso 0.523(7) 1 calc PR C 1
C46 C 0.7253(8) 0.0359(11) 0.3666(5) 0.170(7) Uani 0.523(7) 1 d PD C 1
H46A H 0.6864 -0.0038 0.3280 0.204 Uiso 0.523(7) 1 calc PR C 1
H46B H 0.7829 0.0432 0.3539 0.204 Uiso 0.523(7) 1 calc PR C 1
C47 C 0.5608(8) 0.2748(9) 0.3817(5) 0.111(4) Uani 0.523(7) 1 d PD C 1
H47A H 0.5983 0.3412 0.4036 0.133 Uiso 0.523(7) 1 calc PR C 1
H47B H 0.5048 0.3080 0.3589 0.133 Uiso 0.523(7) 1 calc PR C 1
C38A C 0.5090(6) 0.0893(9) 0.3719(5) 0.076(3) Uani 0.477(7) 1 d PDU C 2
H38A H 0.4551 0.0404 0.3668 0.091 Uiso 0.477(7) 1 calc PR C 2
C39A C 0.5805(11) 0.044(2) 0.3330(10) 0.180(9) Uani 0.477(7) 1 d PDU C 2
H39A H 0.5815 -0.0407 0.3242 0.216 Uiso 0.477(7) 1 calc PR C 2
C40A C 0.6411(12) 0.1110(12) 0.3104(6) 0.141(6) Uani 0.477(7) 1 d PD C 2
H40A H 0.6848 0.0979 0.2838 0.169 Uiso 0.477(7) 1 calc PR C 2
C41A C 0.6066(10) 0.2192(10) 0.3478(8) 0.190(13) Uani 0.477(7) 1 d PD C 2
H41A H 0.6276 0.2995 0.3338 0.228 Uiso 0.477(7) 1 calc PR C 2
C42A C 0.6294(11) 0.1966(19) 0.4272(8) 0.37(3) Uani 0.477(7) 1 d PD C 2
H42A H 0.6267 0.2752 0.4523 0.439 Uiso 0.477(7) 1 calc PR C 2
C43A C 0.5602(10) 0.1081(17) 0.4457(6) 0.252(18) Uani 0.477(7) 1 d PD C 2
H43A H 0.5272 0.1359 0.4818 0.303 Uiso 0.477(7) 1 calc PR C 2
C44A C 0.6092(10) -0.0144(14) 0.4592(8) 0.127(7) Uani 0.477(7) 1 d PD C 2
H44A H 0.5819 -0.0914 0.4547 0.152 Uiso 0.477(7) 1 calc PR C 2
C45A C 0.6950(10) 0.0005(14) 0.4783(5) 0.119(7) Uani 0.477(7) 1 d PD C 2
H45A H 0.7347 -0.0574 0.5008 0.142 Uiso 0.477(7) 1 calc PR C 2
C46A C 0.7159(10) 0.1310(15) 0.4560(8) 0.151(6) Uani 0.477(7) 1 d PDU C 2
H46A H 0.7521 0.1273 0.4198 0.182 Uiso 0.477(7) 1 calc PR C 2
H46B H 0.7475 0.1762 0.4961 0.182 Uiso 0.477(7) 1 calc PR C 2
C47A C 0.5077(9) 0.2046(18) 0.3270(13) 0.243(16) Uani 0.477(7) 1 d PD C 2
H47A H 0.4752 0.2726 0.3429 0.291 Uiso 0.477(7) 1 calc PR C 2
H47B H 0.4884 0.1895 0.2770 0.291 Uiso 0.477(7) 1 calc PR C 2
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'
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
C22 O1 C27 116.6(3) . . ?
C12 O2 C18 117.3(3) . . ?
C2 C1 C7 121.4(3) . 3_565 ?
C2 C1 H1 119.3 . . ?
C7 C1 H1 119.3 3_565 . ?
C1 C2 C3 122.2(3) . . ?
C1 C2 H2 118.9 . . ?
C3 C2 H2 118.9 . . ?
C4 C3 C8 119.6(3) . . ?
C4 C3 C2 122.6(3) . . ?
C8 C3 C2 117.8(3) . . ?
C5 C4 C3 119.5(3) . . ?
C5 C4 C19 119.5(3) . . ?
C3 C4 C19 120.9(3) . . ?
C6 C5 C4 122.6(3) . . ?
C6 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
C5 C6 C7 118.8(3) . . ?
C5 C6 C9 119.7(3) . . ?
C7 C6 C9 121.4(3) . . ?
C6 C7 C8 119.6(3) . . ?
C6 C7 C1 122.0(3) . 3_565 ?
C8 C7 C1 118.4(3) . 3_565 ?
C8 C8 C7 120.0(3) 3_565 . ?
C8 C8 C3 120.1(3) 3_565 . ?
C7 C8 C3 119.8(3) . . ?
C14 C9 C10 119.8(3) . . ?
C14 C9 C6 119.9(3) . . ?
C10 C9 C6 120.2(3) . . ?
C11 C10 C9 119.2(4) . . ?
C11 C10 C16 120.0(4) . . ?
C9 C10 C16 120.7(3) . . ?
C12 C11 C10 120.8(4) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
O2 C12 C13 123.3(4) . . ?
O2 C12 C11 116.4(4) . . ?
C13 C12 C11 120.2(3) . . ?
C12 C13 C14 120.2(3) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C9 C14 C13 119.6(3) . . ?
C9 C14 C15 120.5(3) . . ?
C13 C14 C15 119.9(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C10 C16 H16A 109.5 . . ?
C10 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C10 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O2 C18 H18A 109.5 . . ?
O2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C19 C20 120.2(3) . . ?
C24 C19 C4 120.6(3) . . ?
C20 C19 C4 119.2(3) . . ?
C21 C20 C19 119.1(3) . . ?
C21 C20 C26 120.2(3) . . ?
C19 C20 C26 120.7(3) . . ?
C20 C21 C22 120.7(3) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C23 C22 O1 125.3(3) . . ?
C23 C22 C21 120.2(3) . . ?
O1 C22 C21 114.5(3) . . ?
C22 C23 C24 120.5(3) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C19 C24 C23 119.4(3) . . ?
C19 C24 C25 120.6(3) . . ?
C23 C24 C25 120.1(3) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C20 C26 H26A 109.5 . . ?
C20 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C20 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O1 C27 H27A 109.5 . . ?
O1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C31 C28 C37 96(8) 2_455 . ?
C31 C28 C33 84(10) 2_455 . ?
C37 C28 C33 99.2(8) . . ?
C31 C28 C29 15(10) 2_455 . ?
C37 C28 C29 93.7(17) . . ?
C33 C28 C29 98.6(18) . . ?
C31 C28 C30 80(10) 2_455 2_455 ?
C37 C28 C30 101.1(13) . 2_455 ?
C33 C28 C30 4.7(13) . 2_455 ?
C29 C28 C30 94.1(19) . 2_455 ?
C31 C28 C32 23(10) 2_455 2_455 ?
C37 C28 C32 98.5(7) . 2_455 ?
C33 C28 C32 105.9(10) . 2_455 ?
C29 C28 C32 9.7(12) . 2_455 ?
C30 C28 C32 101.3(11) 2_455 2_455 ?
C31 C28 H28A 131.9 2_455 . ?
C37 C28 H28A 119.5 . . ?
C33 C28 H28A 117.9 . . ?
C29 C28 H28A 122.6 . . ?
C30 C28 H28A 119.9 2_455 . ?
C32 C28 H28A 113.1 2_455 . ?
C32 C29 C30 125(7) 2_455 . ?
C32 C29 C33 123(8) 2_455 2_455 ?
C30 C29 C33 5.6(15) . 2_455 ?
C32 C29 C31 111(6) 2_455 2_455 ?
C30 C29 C31 117(2) . 2_455 ?
C33 C29 C31 116(2) 2_455 2_455 ?
C32 C29 C28 109(5) 2_455 . ?
C30 C29 C28 118(2) . . ?
C33 C29 C28 116(2) 2_455 . ?
C31 C29 C28 1.8(13) 2_455 . ?
C32 C29 C36 63(8) 2_455 2_455 ?
C30 C29 C36 108(2) . 2_455 ?
C33 C29 C36 111.7(18) 2_455 2_455 ?
C31 C29 C36 123(3) 2_455 2_455 ?
C28 C29 C36 124(3) . 2_455 ?
C32 C29 H29A 20.2 2_455 . ?
C30 C29 H29A 123.4 . . ?
C33 C29 H29A 123.6 2_455 . ?
C31 C29 H29A 119.0 2_455 . ?
C28 C29 H29A 118.0 . . ?
C36 C29 H29A 42.9 2_455 . ?
C33 C30 C29 99(10) 2_455 . ?
C33 C30 C34 136(10) 2_455 2_455 ?
C29 C30 C34 113(2) . 2_455 ?
C33 C30 C32 96(10) 2_455 2_455 ?
C29 C30 C32 9.3(15) . 2_455 ?
C34 C30 C32 110.8(16) 2_455 2_455 ?
C33 C30 C31 80(10) 2_455 . ?
C29 C30 C31 98(2) . . ?
C34 C30 C31 121.9(17) 2_455 . ?
C32 C30 C31 106.1(18) 2_455 . ?
C33 C30 C28 74(10) 2_455 2_455 ?
C29 C30 C28 101(2) . 2_455 ?
C34 C30 C28 124.9(17) 2_455 2_455 ?
C32 C30 C28 108.4(18) 2_455 2_455 ?
C31 C30 C28 6.4(9) . 2_455 ?
C33 C30 H30A 88.8 2_455 . ?
C29 C30 H30A 129.4 . . ?
C34 C30 H30A 47.8 2_455 . ?
C32 C30 H30A 120.9 2_455 . ?
C31 C30 H30A 132.6 . . ?
C28 C30 H30A 129.1 2_455 . ?
C28 C31 C29 164(10) 2_455 2_455 ?
C28 C31 C32 154(10) 2_455 . ?
C29 C31 C32 10.6(14) 2_455 . ?
C28 C31 C33 90(10) 2_455 2_455 ?
C29 C31 C33 107(2) 2_455 2_455 ?
C32 C31 C33 114.9(13) . 2_455 ?
C28 C31 C37 78(8) 2_455 . ?
C29 C31 C37 100(2) 2_455 . ?
C32 C31 C37 104.5(11) . . ?
C33 C31 C37 98.4(11) 2_455 . ?
C28 C31 C30 94(10) 2_455 . ?
C29 C31 C30 102(2) 2_455 . ?
C32 C31 C30 110.1(14) . . ?
C33 C31 C30 4.9(13) 2_455 . ?
C37 C31 C30 100.9(14) . . ?
C28 C31 H31A 45.5 2_455 . ?
C29 C31 H31A 124.0 2_455 . ?
C32 C31 H31A 113.4 . . ?
C33 C31 H31A 111.8 2_455 . ?
C37 C31 H31A 112.6 . . ?
C30 C31 H31A 114.2 . . ?
C29 C32 C30 46(6) 2_455 2_455 ?
C29 C32 C31 59(5) 2_455 . ?
C30 C32 C31 99.4(12) 2_455 . ?
C29 C32 C33 48(7) 2_455 . ?
C30 C32 C33 4.9(13) 2_455 . ?
C31 C32 C33 99.0(11) . . ?
C29 C32 C36 107(9) 2_455 . ?
C30 C32 C36 104.2(12) 2_455 . ?
C31 C32 C36 122.1(9) . . ?
C33 C32 C36 108.3(8) . . ?
C29 C32 C28 61(5) 2_455 2_455 ?
C30 C32 C28 101.2(13) 2_455 2_455 ?
C31 C32 C28 2.6(11) . 2_455 ?
C33 C32 C28 100.6(8) . 2_455 ?
C36 C32 C28 123.0(9) . 2_455 ?
C29 C32 H32A 142.9 2_455 . ?
C30 C32 H32A 112.4 2_455 . ?
C31 C32 H32A 110.5 . . ?
C33 C32 H32A 108.1 . . ?
C36 C32 H32A 107.9 . . ?
C28 C32 H32A 108.0 2_455 . ?
C30 C33 C29 75(10) 2_455 2_455 ?
C30 C33 C32 79(10) 2_455 . ?
C29 C33 C32 9.4(16) 2_455 . ?
C30 C33 C31 95(10) 2_455 2_455 ?
C29 C33 C31 97.6(14) 2_455 2_455 ?
C32 C33 C31 106.0(9) . 2_455 ?
C30 C33 C28 101(10) 2_455 . ?
C29 C33 C28 101.2(12) 2_455 . ?
C32 C33 C28 109.0(9) . . ?
C31 C33 C28 6.5(9) 2_455 . ?
C30 C33 C34 40(10) 2_455 . ?
C29 C33 C34 105(2) 2_455 . ?
C32 C33 C34 104.7(8) . . ?
C31 C33 C34 116.8(12) 2_455 . ?
C28 C33 C34 120.4(11) . . ?
C30 C33 H33A 143.4 2_455 . ?
C29 C33 H33A 115.8 2_455 . ?
C32 C33 H33A 107.4 . . ?
C31 C33 H33A 116.4 2_455 . ?
C28 C33 H33A 109.8 . . ?
C34 C33 H33A 104.7 . . ?
C35 C34 C30 105.4(13) . 2_455 ?
C35 C34 C33 107.4(8) . . ?
C30 C34 C33 3.4(13) 2_455 . ?
C35 C34 H34A 126.3 . . ?
C30 C34 H34A 128.3 2_455 . ?
C33 C34 H34A 126.3 . . ?
C34 C35 C36 115.3(9) . . ?
C34 C35 H35A 122.1 . . ?
C36 C35 H35A 122.6 . . ?
C35 C36 C32 104.3(8) . . ?
C35 C36 C29 97.6(11) . 2_455 ?
C32 C36 C29 10.0(15) . 2_455 ?
C35 C36 H36A 111.4 . . ?
C32 C36 H36A 113.6 . . ?
C29 C36 H36A 123.4 2_455 . ?
C35 C36 H36B 110.5 . . ?
C32 C36 H36B 107.9 . . ?
C29 C36 H36B 104.2 2_455 . ?
H36A C36 H36B 109.0 . . ?
C28 C37 C28 100.2(10) 2_455 . ?
C28 C37 C31 94.6(6) 2_455 2_455 ?
C28 C37 C31 6.5(10) . 2_455 ?
C28 C37 C31 6.5(10) 2_455 . ?
C28 C37 C31 94.6(6) . . ?
C31 C37 C31 89.3(14) 2_455 . ?
C28 C37 H37A 112.4 2_455 . ?
C28 C37 H37A 114.9 . . ?
C31 C37 H37A 120.6 2_455 . ?
C31 C37 H37A 112.4 . . ?
C28 C37 H37B 108.2 2_455 . ?
C28 C37 H37B 110.7 . . ?
C31 C37 H37B 109.8 2_455 . ?
C31 C37 H37B 113.5 . . ?
H37A C37 H37B 110.0 . . ?
C47 C38 C39 106.1(9) . . ?
C47 C38 C43 88.7(8) . . ?
C39 C38 C43 107.4(12) . . ?
C47 C38 H38A 116.9 . . ?
C39 C38 H38A 116.9 . . ?
C43 C38 H38A 116.9 . . ?
C40 C39 C38 102.3(11) . . ?
C40 C39 H39A 128.8 . . ?
C38 C39 H39A 128.8 . . ?
C39 C40 C41 112.7(12) . . ?
C39 C40 H40A 123.7 . . ?
C41 C40 H40A 123.7 . . ?
C40 C41 C47 96.7(9) . . ?
C40 C41 C42 110.3(8) . . ?
C47 C41 C42 99.3(8) . . ?
C40 C41 H41A 116.0 . . ?
C47 C41 H41A 116.0 . . ?
C42 C41 H41A 116.0 . . ?
C43 C42 C46 111.2(9) . . ?
C43 C42 C41 96.1(7) . . ?
C46 C42 C41 112.4(8) . . ?
C43 C42 H42A 112.1 . . ?
C46 C42 H42A 112.1 . . ?
C41 C42 H42A 112.1 . . ?
C42 C43 C38 111.1(7) . . ?
C42 C43 C44 95.8(10) . . ?
C38 C43 C44 112.4(13) . . ?
C42 C43 H43A 112.2 . . ?
C38 C43 H43A 112.2 . . ?
C44 C43 H43A 112.2 . . ?
C45 C44 C43 121.8(12) . . ?
C45 C44 H44A 119.1 . . ?
C43 C44 H44A 119.1 . . ?
C44 C45 C46 102.8(9) . . ?
C44 C45 H45A 128.6 . . ?
C46 C45 H45A 128.6 . . ?
C45 C46 C42 106.3(8) . . ?
C45 C46 H46A 110.5 . . ?
C42 C46 H46A 110.5 . . ?
C45 C46 H46B 110.5 . . ?
C42 C46 H46B 110.5 . . ?
H46A C46 H46B 108.7 . . ?
C38 C47 C41 95.8(6) . . ?
C38 C47 H47A 112.6 . . ?
C41 C47 H47A 112.6 . . ?
C38 C47 H47B 112.6 . . ?
C41 C47 H47B 112.6 . . ?
H47A C47 H47B 110.1 . . ?
C43A C38A C47A 112.1(15) . . ?
C43A C38A C39A 101.4(9) . . ?
C47A C38A C39A 85.5(13) . . ?
C43A C38A H38A 117.5 . . ?
C47A C38A H38A 117.5 . . ?
C39A C38A H38A 117.5 . . ?
C40A C39A C38A 127.5(16) . . ?
C40A C39A C41A 51.2(8) . . ?
C38A C39A C41A 76.6(9) . . ?
C40A C39A H39A 116.2 . . ?
C38A C39A H39A 116.2 . . ?
C41A C39A H39A 166.5 . . ?
C39A C40A C41A 86.2(14) . . ?
C39A C40A H40A 136.9 . . ?
C41A C40A H40A 136.9 . . ?
C40A C41A C47A 102.7(13) . . ?
C40A C41A C42A 108.2(9) . . ?
C47A C41A C42A 106.8(14) . . ?
C40A C41A C39A 42.6(6) . . ?
C47A C41A C39A 71.8(10) . . ?
C42A C41A C39A 89.8(11) . . ?
C40A C41A H41A 112.8 . . ?
C47A C41A H41A 112.8 . . ?
C42A C41A H41A 112.8 . . ?
C39A C41A H41A 152.9 . . ?
C41A C42A C43A 106.6(13) . . ?
C41A C42A C46A 117.9(11) . . ?
C43A C42A C46A 103.6(14) . . ?
C41A C42A H42A 109.5 . . ?
C43A C42A H42A 109.5 . . ?
C46A C42A H42A 109.5 . . ?
C38A C43A C44A 101.9(13) . . ?
C38A C43A C42A 98.0(11) . . ?
C44A C43A C42A 103.4(14) . . ?
C38A C43A H43A 116.9 . . ?
C44A C43A H43A 116.9 . . ?
C42A C43A H43A 116.9 . . ?
C45A C44A C43A 112.8(11) . . ?
C45A C44A H44A 123.6 . . ?
C43A C44A H44A 123.6 . . ?
C44A C45A C46A 106.7(10) . . ?
C44A C45A H45A 126.6 . . ?
C46A C45A H45A 126.6 . . ?
C45A C46A C42A 108.2(12) . . ?
C45A C46A H46A 110.1 . . ?
C42A C46A H46A 110.1 . . ?
C45A C46A H46B 110.1 . . ?
C42A C46A H46B 110.1 . . ?
H46A C46A H46B 108.4 . . ?
C38A C47A C41A 91.4(10) . . ?
C38A C47A H47A 113.4 . . ?
C41A C47A H47A 113.4 . . ?
C38A C47A H47B 113.4 . . ?
C41A C47A H47B 113.4 . . ?
H47A C47A H47B 110.7 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C22 1.376(4) . ?
O1 C27 1.440(5) . ?
O2 C12 1.374(4) . ?
O2 C18 1.422(5) . ?
C1 C2 1.340(4) . ?
C1 C7 1.425(4) 3_565 ?
C1 H1 0.9300 . ?
C2 C3 1.429(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.398(4) . ?
C3 C8 1.426(4) . ?
C4 C5 1.394(4) . ?
C4 C19 1.508(4) . ?
C5 C6 1.390(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.416(4) . ?
C6 C9 1.491(4) . ?
C7 C8 1.424(4) . ?
C7 C1 1.425(4) 3_565 ?
C8 C8 1.416(6) 3_565 ?
C9 C14 1.398(5) . ?
C9 C10 1.404(5) . ?
C10 C11 1.389(5) . ?
C10 C16 1.501(6) . ?
C11 C12 1.385(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.376(5) . ?
C13 C14 1.401(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.499(5) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C24 1.393(4) . ?
C19 C20 1.398(5) . ?
C20 C21 1.384(4) . ?
C20 C26 1.500(4) . ?
C21 C22 1.390(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.364(5) . ?
C23 C24 1.398(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.515(5) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C31 0.17(2) 2_455 ?
C28 C37 1.499(11) . ?
C28 C33 1.517(13) . ?
C28 C29 1.521(18) . ?
C28 C30 1.55(3) 2_455 ?
C28 C32 1.640(17) 2_455 ?
C28 H28A 0.9600 . ?
C29 C32 0.29(3) 2_455 ?
C29 C30 1.291(19) . ?
C29 C33 1.32(3) 2_455 ?
C29 C31 1.35(3) 2_455 ?
C29 C36 1.61(4) 2_455 ?
C29 H29A 1.0303 . ?
C30 C33 0.13(3) 2_455 ?
C30 C34 1.44(3) 2_455 ?
C30 C32 1.48(3) 2_455 ?
C30 C31 1.526(17) . ?
C30 C28 1.55(3) 2_455 ?
C30 H30A 0.9600 . ?
C31 C28 0.17(2) 2_455 ?
C31 C29 1.35(3) 2_455 ?
C31 C32 1.483(15) . ?
C31 C33 1.51(3) 2_455 ?
C31 C37 1.525(15) . ?
C31 H31A 0.9600 . ?
C32 C29 0.29(3) 2_455 ?
C32 C30 1.48(3) 2_455 ?
C32 C33 1.496(10) . ?
C32 C36 1.504(11) . ?
C32 C28 1.640(17) 2_455 ?
C32 H32A 0.9601 . ?
C33 C30 0.13(3) 2_455 ?
C33 C29 1.32(3) 2_455 ?
C33 C31 1.51(3) 2_455 ?
C33 C34 1.532(13) . ?
C33 H33A 0.9601 . ?
C34 C35 1.356(11) . ?
C34 C30 1.44(3) 2_455 ?
C34 H34A 0.9600 . ?
C35 C36 1.436(11) . ?
C35 H35A 0.9600 . ?
C36 C29 1.61(4) 2_455 ?
C36 H36A 0.9599 . ?
C36 H36B 0.9598 . ?
C37 C28 1.499(11) 2_455 ?
C37 C31 1.525(15) 2_455 ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C38 C47 1.498(7) . ?
C38 C39 1.511(7) . ?
C38 C43 1.525(7) . ?
C38 H38A 0.9800 . ?
C39 C40 1.319(7) . ?
C39 H39A 0.9300 . ?
C40 C41 1.511(7) . ?
C40 H40A 0.9300 . ?
C41 C47 1.530(7) . ?
C41 C42 1.536(7) . ?
C41 H41A 0.9800 . ?
C42 C43 1.522(6) . ?
C42 C46 1.534(7) . ?
C42 H42A 0.9800 . ?
C43 C44 1.537(7) . ?
C43 H43A 0.9800 . ?
C44 C45 1.360(7) . ?
C44 H44A 0.9300 . ?
C45 C46 1.511(7) . ?
C45 H45A 0.9300 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C38A C43A 1.513(7) . ?
C38A C47A 1.513(7) . ?
C38A C39A 1.524(7) . ?
C38A H38A 0.9800 . ?
C39A C40A 1.320(7) . ?
C39A C41A 1.94(2) . ?
C39A H39A 0.9300 . ?
C40A C41A 1.518(7) . ?
C40A H40A 0.9300 . ?
C41A C47A 1.524(7) . ?
C41A C42A 1.525(7) . ?
C41A H41A 0.9800 . ?
C42A C43A 1.526(7) . ?
C42A C46A 1.531(7) . ?
C42A H42A 0.9800 . ?
C43A C44A 1.524(7) . ?
C43A H43A 0.9800 . ?
C44A C45A 1.327(7) . ?
C44A H44A 0.9300 . ?
C45A C46A 1.524(7) . ?
C45A H45A 0.9300 . ?
C46A H46A 0.9700 . ?
C46A H46B 0.9700 . ?
C47A H47A 0.9700 . ?
C47A H47B 0.9700 . ?
