#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:58:52 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180366 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/35/7203506.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_7203506
loop_
_publ_author_name
'Clark, Thomas E.'
'Makha, Mohamed'
'Raston, Colin L.'
'Sobolev, Alexandre N.'
_publ_section_title
;
 Supersized bilayers based on an O-alkyl substituted calix[4]arene
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              707
_journal_paper_doi               10.1039/b608024c
_journal_volume                  8
_journal_year                    2006
_chemical_formula_moiety         'C100 H168 O4, 2(C6 H6)'
_chemical_formula_sum            'C112 H180 O4'
_chemical_formula_weight         1590.56
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.0
_cell_angle_beta                 92.376(4)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   32.672(8)
_cell_length_b                   15.404(4)
_cell_length_c                   19.582(5)
_cell_measurement_reflns_used    5060
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      24.82
_cell_measurement_theta_min      2.20
_cell_volume                     9847(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL, v. 5.1'
_computing_publication_material  'Bruker SHELXTL, v. 5.1'
_computing_structure_refinement  'Bruker SHELXTL, v. 5.1'
_computing_structure_solution    'Bruker SHELXTL, v. 5.1'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker AXS CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1105
_diffrn_reflns_av_sigmaI/netI    0.1719
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            60333
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.062
_exptl_absorpt_correction_T_max  0.9969
_exptl_absorpt_correction_T_min  0.9696
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS - Bruker area detector absorption corrections'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.073
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             3536
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.632
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       0.00042(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1003
_refine_ls_number_reflns         16824
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.2321
_refine_ls_R_factor_gt           0.0904
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1539P)²+0.4873P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2391
_refine_ls_wR_factor_ref         0.3371
_reflns_number_gt                6525
_reflns_number_total             16824
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b608024c.txt
_cod_data_source_block           tc026
_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      'P 21/c'
_cod_database_code               7203506
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, 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
O101 O 0.15492(8) 0.02723(17) 0.47724(14) 0.0293(7) Uiso 1 1 d . . .
C101 C 0.12833(12) -0.0287(3) 0.5085(2) 0.0269(11) Uani 1 1 d . . .
C102 C 0.11160(12) -0.0961(3) 0.4692(2) 0.0294(11) Uani 1 1 d . . .
C103 C 0.08635(13) -0.1547(3) 0.5019(3) 0.0388(13) Uani 1 1 d . . .
H103 H 0.0751 -0.2024 0.4767 0.047 Uiso 1 1 calc R . .
C104 C 0.07732(14) -0.1454(3) 0.5690(3) 0.0440(14) Uani 1 1 d . . .
H104 H 0.0616 -0.1883 0.5908 0.053 Uiso 1 1 calc R . .
C105 C 0.09132(13) -0.0725(3) 0.6053(3) 0.0410(13) Uani 1 1 d . . .
H105 H 0.0838 -0.0641 0.6513 0.049 Uiso 1 1 calc R . .
C106 C 0.11630(12) -0.0121(3) 0.5742(2) 0.0294(11) Uani 1 1 d . . .
C107 C 0.19690(12) 0.0260(3) 0.5051(2) 0.0344(12) Uani 1 1 d . . .
H10A H 0.1996 -0.0186 0.5414 0.041 Uiso 1 1 calc R . .
H10B H 0.2037 0.0831 0.5258 0.041 Uiso 1 1 calc R . .
C108 C 0.22635(13) 0.0062(3) 0.4502(2) 0.0349(12) Uani 1 1 d . . .
H10C H 0.2224 0.0486 0.4126 0.042 Uiso 1 1 calc R . .
H10D H 0.2206 -0.0524 0.4315 0.042 Uiso 1 1 calc R . .
C109 C 0.27019(12) 0.0102(3) 0.4777(2) 0.0340(12) Uani 1 1 d . . .
H10E H 0.2748 -0.0378 0.5108 0.041 Uiso 1 1 calc R . .
H10F H 0.2742 0.0654 0.5030 0.041 Uiso 1 1 calc R . .
C110 C 0.30236(13) 0.0041(3) 0.4236(2) 0.0333(12) Uani 1 1 d . . .
H11A H 0.2975 -0.0496 0.3967 0.040 Uiso 1 1 calc R . .
H11B H 0.2987 0.0539 0.3920 0.040 Uiso 1 1 calc R . .
C111 C 0.34620(12) 0.0036(3) 0.4519(2) 0.0350(12) Uani 1 1 d . . .
H11C H 0.3504 -0.0486 0.4808 0.042 Uiso 1 1 calc R . .
H11D H 0.3506 0.0551 0.4815 0.042 Uiso 1 1 calc R . .
C112 C 0.37811(12) 0.0041(3) 0.3973(2) 0.0325(12) Uani 1 1 d . . .
H11E H 0.3731 -0.0463 0.3668 0.039 Uiso 1 1 calc R . .
H11F H 0.3744 0.0573 0.3694 0.039 Uiso 1 1 calc R . .
C113 C 0.42206(13) 0.0008(3) 0.4249(2) 0.0320(12) Uani 1 1 d . . .
H11G H 0.4261 -0.0531 0.4519 0.038 Uiso 1 1 calc R . .
H11H H 0.4270 0.0505 0.4563 0.038 Uiso 1 1 calc R . .
C114 C 0.45344(12) 0.0036(3) 0.3699(2) 0.0326(12) Uani 1 1 d . . .
H11I H 0.4496 0.0578 0.3433 0.039 Uiso 1 1 calc R . .
H11J H 0.4483 -0.0457 0.3382 0.039 Uiso 1 1 calc R . .
C115 C 0.49768(13) -0.0008(3) 0.3972(2) 0.0339(12) Uani 1 1 d . . .
H11K H 0.5017 -0.0554 0.4233 0.041 Uiso 1 1 calc R . .
H11L H 0.5028 0.0481 0.4293 0.041 Uiso 1 1 calc R . .
C116 C 0.52885(13) 0.0030(3) 0.3417(2) 0.0313(11) Uani 1 1 d . . .
H11M H 0.5234 -0.0454 0.3093 0.038 Uiso 1 1 calc R . .
H11N H 0.5249 0.0579 0.3160 0.038 Uiso 1 1 calc R . .
C117 C 0.57295(12) -0.0023(3) 0.3678(2) 0.0318(12) Uani 1 1 d . . .
H11O H 0.5770 -0.0574 0.3932 0.038 Uiso 1 1 calc R . .
H11P H 0.5785 0.0460 0.4002 0.038 Uiso 1 1 calc R . .
C118 C 0.60354(12) 0.0020(3) 0.3113(2) 0.0313(11) Uani 1 1 d . . .
H11Q H 0.5995 0.0573 0.2862 0.038 Uiso 1 1 calc R . .
H11R H 0.5977 -0.0460 0.2787 0.038 Uiso 1 1 calc R . .
C119 C 0.64819(13) -0.0041(3) 0.3370(2) 0.0336(12) Uani 1 1 d . . .
H11S H 0.6540 0.0438 0.3697 0.040 Uiso 1 1 calc R . .
H11T H 0.6523 -0.0595 0.3620 0.040 Uiso 1 1 calc R . .
C120 C 0.67846(12) 0.0007(3) 0.2802(2) 0.0313(11) Uani 1 1 d . . .
H12A H 0.6721 -0.0462 0.2469 0.038 Uiso 1 1 calc R . .
H12B H 0.6747 0.0567 0.2559 0.038 Uiso 1 1 calc R . .
C121 C 0.72297(12) -0.0073(3) 0.3044(2) 0.0330(12) Uani 1 1 d . . .
H12C H 0.7268 -0.0635 0.3284 0.040 Uiso 1 1 calc R . .
H12D H 0.7294 0.0395 0.3379 0.040 Uiso 1 1 calc R . .
C122 C 0.75301(13) -0.0020(3) 0.2474(2) 0.0365(12) Uani 1 1 d . . .
H12E H 0.7460 -0.0478 0.2134 0.044 Uiso 1 1 calc R . .
H12F H 0.7495 0.0548 0.2241 0.044 Uiso 1 1 calc R . .
C123 C 0.79744(13) -0.0121(3) 0.2703(3) 0.0417(13) Uani 1 1 d . . .
H12G H 0.8011 -0.0689 0.2933 0.050 Uiso 1 1 calc R . .
H12H H 0.8045 0.0337 0.3043 0.050 Uiso 1 1 calc R . .
C124 C 0.82695(14) -0.0063(3) 0.2121(3) 0.0529(15) Uani 1 1 d . . .
H12I H 0.8551 -0.0138 0.2303 0.079 Uiso 1 1 calc R . .
H12J H 0.8242 0.0506 0.1900 0.079 Uiso 1 1 calc R . .
H12K H 0.8205 -0.0520 0.1785 0.079 Uiso 1 1 calc R . .
C1 C 0.11800(13) -0.0977(3) 0.3934(2) 0.0359(12) Uani 1 1 d . . .
H11 H 0.1097 -0.1549 0.3744 0.043 Uiso 1 1 calc R . .
H12 H 0.1474 -0.0888 0.3850 0.043 Uiso 1 1 calc R . .
O201 O 0.15105(8) 0.02570(18) 0.29899(15) 0.0331(8) Uani 1 1 d . . .
C201 C 0.10987(12) 0.0336(3) 0.3151(2) 0.0296(11) Uani 1 1 d . . .
C202 C 0.08775(13) 0.1040(3) 0.2891(2) 0.0330(12) Uani 1 1 d . . .
C203 C 0.04662(13) 0.1104(3) 0.3028(2) 0.0398(13) Uani 1 1 d . . .
H203 H 0.0308 0.1571 0.2842 0.048 Uiso 1 1 calc R . .
C204 C 0.02832(13) 0.0488(3) 0.3437(3) 0.0403(13) Uani 1 1 d . . .
H204 H 0.0000 0.0532 0.3524 0.048 Uiso 1 1 calc R . .
C205 C 0.05126(13) -0.0183(3) 0.3714(2) 0.0364(12) Uani 1 1 d . . .
H205 H 0.0387 -0.0596 0.3999 0.044 Uiso 1 1 calc R . .
C206 C 0.09279(12) -0.0267(3) 0.3581(2) 0.0293(11) Uani 1 1 d . . .
C207 C 0.15792(13) -0.0425(3) 0.2506(2) 0.0385(13) Uani 1 1 d . . .
H20A H 0.1327 -0.0523 0.2219 0.046 Uiso 1 1 calc R . .
H20B H 0.1647 -0.0971 0.2753 0.046 Uiso 1 1 calc R . .
C208 C 0.19267(12) -0.0180(3) 0.2059(2) 0.0369(12) Uani 1 1 d . . .
H20C H 0.1931 -0.0596 0.1674 0.044 Uiso 1 1 calc R . .
H20D H 0.1868 0.0401 0.1862 0.044 Uiso 1 1 calc R . .
C209 C 0.23479(12) -0.0158(3) 0.2401(2) 0.0347(12) Uani 1 1 d . . .
H20E H 0.2397 -0.0708 0.2653 0.042 Uiso 1 1 calc R . .
H20F H 0.2362 0.0323 0.2737 0.042 Uiso 1 1 calc R . .
C210 C 0.26833(12) -0.0034(3) 0.1890(2) 0.0338(12) Uani 1 1 d . . .
H21A H 0.2653 -0.0491 0.1536 0.041 Uiso 1 1 calc R . .
H21B H 0.2639 0.0532 0.1659 0.041 Uiso 1 1 calc R . .
C211 C 0.31185(13) -0.0061(3) 0.2187(2) 0.0340(12) Uani 1 1 d . . .
H21C H 0.3160 -0.0610 0.2443 0.041 Uiso 1 1 calc R . .
H21D H 0.3158 0.0424 0.2515 0.041 Uiso 1 1 calc R . .
C212 C 0.34381(13) 0.0006(3) 0.1647(2) 0.0334(12) Uani 1 1 d . . .
H21E H 0.3391 -0.0470 0.1313 0.040 Uiso 1 1 calc R . .
H21F H 0.3397 0.0561 0.1399 0.040 Uiso 1 1 calc R . .
C213 C 0.38797(12) -0.0038(3) 0.1915(2) 0.0317(12) Uani 1 1 d . . .
H21G H 0.3923 -0.0591 0.2165 0.038 Uiso 1 1 calc R . .
H21H H 0.3930 0.0442 0.2244 0.038 Uiso 1 1 calc R . .
C214 C 0.41895(12) 0.0023(3) 0.1360(2) 0.0321(12) Uani 1 1 d . . .
H21I H 0.4146 0.0576 0.1110 0.039 Uiso 1 1 calc R . .
H21J H 0.4138 -0.0456 0.1031 0.039 Uiso 1 1 calc R . .
C215 C 0.46340(12) -0.0020(3) 0.1621(2) 0.0323(12) Uani 1 1 d . . .
H21K H 0.4687 0.0463 0.1946 0.039 Uiso 1 1 calc R . .
H21L H 0.4679 -0.0570 0.1874 0.039 Uiso 1 1 calc R . .
C216 C 0.49391(12) 0.0035(3) 0.1057(2) 0.0315(12) Uani 1 1 d . . .
H21M H 0.4884 -0.0447 0.0732 0.038 Uiso 1 1 calc R . .
H21N H 0.4894 0.0586 0.0805 0.038 Uiso 1 1 calc R . .
C217 C 0.53833(12) -0.0009(3) 0.1307(2) 0.0331(12) Uani 1 1 d . . .
H21O H 0.5429 -0.0562 0.1556 0.040 Uiso 1 1 calc R . .
H21P H 0.5438 0.0471 0.1634 0.040 Uiso 1 1 calc R . .
C218 C 0.56862(12) 0.0051(3) 0.0743(2) 0.0315(11) Uani 1 1 d . . .
H21Q H 0.5642 0.0606 0.0495 0.038 Uiso 1 1 calc R . .
H21R H 0.5631 -0.0427 0.0413 0.038 Uiso 1 1 calc R . .
C219 C 0.61315(12) 0.0001(3) 0.1000(2) 0.0322(12) Uani 1 1 d . . .
H21S H 0.6185 0.0474 0.1335 0.039 Uiso 1 1 calc R . .
H21T H 0.6175 -0.0557 0.1243 0.039 Uiso 1 1 calc R . .
C220 C 0.64392(12) 0.0071(3) 0.0441(2) 0.0309(11) Uani 1 1 d . . .
H22A H 0.6385 -0.0398 0.0103 0.037 Uiso 1 1 calc R . .
H22B H 0.6399 0.0633 0.0202 0.037 Uiso 1 1 calc R . .
C221 C 0.68807(12) 0.0007(3) 0.0707(2) 0.0320(12) Uani 1 1 d . . .
H22C H 0.6920 -0.0560 0.0939 0.038 Uiso 1 1 calc R . .
H22D H 0.6931 0.0467 0.1054 0.038 Uiso 1 1 calc R . .
C222 C 0.71970(12) 0.0094(3) 0.0166(2) 0.0314(11) Uani 1 1 d . . .
H22E H 0.7147 -0.0361 -0.0185 0.038 Uiso 1 1 calc R . .
H22F H 0.7163 0.0665 -0.0062 0.038 Uiso 1 1 calc R . .
C223 C 0.76332(13) 0.0014(3) 0.0451(3) 0.0378(13) Uani 1 1 d . . .
H22G H 0.7670 -0.0566 0.0662 0.045 Uiso 1 1 calc R . .
H22H H 0.7679 0.0454 0.0815 0.045 Uiso 1 1 calc R . .
C224 C 0.79548(13) 0.0135(3) -0.0083(3) 0.0428(13) Uani 1 1 d . . .
H22I H 0.8229 0.0080 0.0136 0.064 Uiso 1 1 calc R . .
H22J H 0.7925 0.0713 -0.0289 0.064 Uiso 1 1 calc R . .
H22K H 0.7918 -0.0309 -0.0438 0.064 Uiso 1 1 calc R . .
C2 C 0.10763(14) 0.1775(3) 0.2495(2) 0.0431(14) Uani 1 1 d . . .
H21 H 0.1374 0.1662 0.2470 0.052 Uiso 1 1 calc R . .
H22 H 0.0956 0.1793 0.2023 0.052 Uiso 1 1 calc R . .
O301 O 0.14183(8) 0.21295(18) 0.37863(15) 0.0326(8) Uani 1 1 d . . .
C301 C 0.11692(13) 0.2770(3) 0.3494(3) 0.0330(12) Uani 1 1 d . . .
C302 C 0.10503(14) 0.3476(3) 0.3892(3) 0.0447(14) Uani 1 1 d . . .
C303 C 0.07979(15) 0.4093(3) 0.3579(4) 0.0583(18) Uani 1 1 d . . .
H303 H 0.0719 0.4585 0.3834 0.070 Uiso 1 1 calc R . .
C304 C 0.06580(16) 0.4015(4) 0.2909(4) 0.0648(19) Uani 1 1 d . . .
H304 H 0.0496 0.4462 0.2700 0.078 Uiso 1 1 calc R . .
C305 C 0.07559(14) 0.3278(4) 0.2543(3) 0.0549(16) Uani 1 1 d . . .
H305 H 0.0649 0.3205 0.2088 0.066 Uiso 1 1 calc R . .
C306 C 0.10104(13) 0.2643(3) 0.2841(3) 0.0389(13) Uani 1 1 d . . .
C307 C 0.18399(12) 0.2352(3) 0.3888(2) 0.0348(12) Uani 1 1 d . . .
H30A H 0.1963 0.1966 0.4245 0.042 Uiso 1 1 calc R . .
H30B H 0.1857 0.2954 0.4065 0.042 Uiso 1 1 calc R . .
C308 C 0.20914(12) 0.2293(3) 0.3264(2) 0.0337(12) Uani 1 1 d . . .
H30C H 0.1994 0.2729 0.2924 0.040 Uiso 1 1 calc R . .
H30D H 0.2058 0.1710 0.3057 0.040 Uiso 1 1 calc R . .
C309 C 0.25401(12) 0.2453(3) 0.3455(2) 0.0315(12) Uani 1 1 d . . .
H30E H 0.2631 0.2013 0.3798 0.038 Uiso 1 1 calc R . .
H30F H 0.2565 0.3029 0.3677 0.038 Uiso 1 1 calc R . .
C310 C 0.28301(12) 0.2423(3) 0.2868(2) 0.0327(12) Uani 1 1 d . . .
H31A H 0.2790 0.1868 0.2620 0.039 Uiso 1 1 calc R . .
H31B H 0.2759 0.2900 0.2545 0.039 Uiso 1 1 calc R . .
C311 C 0.32776(12) 0.2506(3) 0.3093(2) 0.0326(12) Uani 1 1 d . . .
H31C H 0.3348 0.2029 0.3416 0.039 Uiso 1 1 calc R . .
H31D H 0.3316 0.3060 0.3344 0.039 Uiso 1 1 calc R . .
C312 C 0.35752(12) 0.2481(3) 0.2514(2) 0.0311(12) Uani 1 1 d . . .
H31E H 0.3514 0.2973 0.2201 0.037 Uiso 1 1 calc R . .
H31F H 0.3531 0.1938 0.2251 0.037 Uiso 1 1 calc R . .
C313 C 0.40239(12) 0.2530(3) 0.2761(2) 0.0301(11) Uani 1 1 d . . .
H31G H 0.4067 0.3073 0.3024 0.036 Uiso 1 1 calc R . .
H31H H 0.4084 0.2038 0.3075 0.036 Uiso 1 1 calc R . .
C314 C 0.43241(12) 0.2505(3) 0.2191(2) 0.0319(12) Uani 1 1 d . . .
H31I H 0.4271 0.3008 0.1885 0.038 Uiso 1 1 calc R . .
H31J H 0.4275 0.1971 0.1918 0.038 Uiso 1 1 calc R . .
C315 C 0.47711(12) 0.2526(3) 0.2445(2) 0.0313(12) Uani 1 1 d . . .
H31K H 0.4825 0.2017 0.2744 0.038 Uiso 1 1 calc R . .
H31L H 0.4818 0.3055 0.2724 0.038 Uiso 1 1 calc R . .
C316 C 0.50742(12) 0.2517(3) 0.1872(2) 0.0309(12) Uani 1 1 d . . .
H31M H 0.5024 0.1995 0.1586 0.037 Uiso 1 1 calc R . .
H31N H 0.5026 0.3033 0.1579 0.037 Uiso 1 1 calc R . .
C317 C 0.55199(13) 0.2516(3) 0.2137(2) 0.0338(12) Uani 1 1 d . . .
H31O H 0.5568 0.3036 0.2428 0.041 Uiso 1 1 calc R . .
H31P H 0.5567 0.1998 0.2429 0.041 Uiso 1 1 calc R . .
C318 C 0.58304(12) 0.2514(3) 0.1580(2) 0.0312(12) Uani 1 1 d . . .
H31Q H 0.5783 0.1996 0.1289 0.037 Uiso 1 1 calc R . .
H31R H 0.5784 0.3033 0.1289 0.037 Uiso 1 1 calc R . .
C319 C 0.62730(13) 0.2513(3) 0.1850(2) 0.0336(12) Uani 1 1 d . . .
H31S H 0.6319 0.3032 0.2141 0.040 Uiso 1 1 calc R . .
H31T H 0.6318 0.1995 0.2143 0.040 Uiso 1 1 calc R . .
C320 C 0.65857(13) 0.2510(3) 0.1301(2) 0.0331(12) Uani 1 1 d . . .
H32A H 0.6540 0.3026 0.1007 0.040 Uiso 1 1 calc R . .
H32B H 0.6541 0.1989 0.1011 0.040 Uiso 1 1 calc R . .
C321 C 0.70287(13) 0.2512(3) 0.1575(3) 0.0366(12) Uani 1 1 d . . .
H32C H 0.7076 0.3042 0.1853 0.044 Uiso 1 1 calc R . .
H32D H 0.7072 0.2005 0.1881 0.044 Uiso 1 1 calc R . .
C322 C 0.73413(13) 0.2480(3) 0.1026(3) 0.0371(13) Uani 1 1 d . . .
H32E H 0.7302 0.2994 0.0727 0.045 Uiso 1 1 calc R . .
H32F H 0.7289 0.1957 0.0742 0.045 Uiso 1 1 calc R . .
C323 C 0.77831(13) 0.2461(3) 0.1294(3) 0.0400(13) Uani 1 1 d . . .
H32G H 0.7820 0.1964 0.1611 0.048 Uiso 1 1 calc R . .
H32H H 0.7840 0.2998 0.1558 0.048 Uiso 1 1 calc R . .
C324 C 0.80925(14) 0.2385(3) 0.0739(3) 0.0526(15) Uani 1 1 d . . .
H32I H 0.8370 0.2374 0.0948 0.079 Uiso 1 1 calc R . .
H32J H 0.8065 0.2884 0.0430 0.079 Uiso 1 1 calc R . .
H32K H 0.8042 0.1849 0.0480 0.079 Uiso 1 1 calc R . .
C3 C 0.11523(14) 0.3515(3) 0.4652(3) 0.0438(14) Uani 1 1 d . . .
H31 H 0.1055 0.4072 0.4837 0.053 Uiso 1 1 calc R . .
H32 H 0.1453 0.3488 0.4733 0.053 Uiso 1 1 calc R . .
C401 C 0.11791(12) 0.2161(3) 0.5396(2) 0.0313(12) Uani 1 1 d . . .
O401 O 0.16073(8) 0.22416(19) 0.54538(16) 0.0365(8) Uani 1 1 d . . .
C402 C 0.09967(12) 0.1447(3) 0.5701(2) 0.0311(11) Uani 1 1 d . . .
C403 C 0.05779(12) 0.1356(3) 0.5622(2) 0.0344(12) Uani 1 1 d . . .
H403 H 0.0448 0.0873 0.5823 0.041 Uiso 1 1 calc R . .
C404 C 0.03445(13) 0.1955(3) 0.5256(2) 0.0390(13) Uani 1 1 d . . .
H404 H 0.0056 0.1888 0.5213 0.047 Uiso 1 1 calc R . .
C405 C 0.05318(13) 0.2656(3) 0.4950(3) 0.0393(13) Uani 1 1 d . . .
H405 H 0.0371 0.3064 0.4693 0.047 Uiso 1 1 calc R . .
C406 C 0.09520(13) 0.2764(3) 0.5018(3) 0.0352(12) Uani 1 1 d . . .
C407 C 0.17467(13) 0.2736(3) 0.6043(2) 0.0376(13) Uani 1 1 d . . .
H40A H 0.1588 0.2573 0.6443 0.045 Uiso 1 1 calc R . .
H40B H 0.1706 0.3363 0.5954 0.045 Uiso 1 1 calc R . .
C408 C 0.21938(13) 0.2550(3) 0.6187(2) 0.0346(12) Uani 1 1 d . . .
H40C H 0.2222 0.1938 0.6338 0.042 Uiso 1 1 calc R . .
H40D H 0.2292 0.2921 0.6573 0.042 Uiso 1 1 calc R . .
C409 C 0.24738(12) 0.2695(3) 0.5589(2) 0.0346(12) Uani 1 1 d . . .
H40E H 0.2393 0.2291 0.5214 0.042 Uiso 1 1 calc R . .
H40F H 0.2435 0.3294 0.5416 0.042 Uiso 1 1 calc R . .
C410 C 0.29227(12) 0.2556(3) 0.5787(2) 0.0313(12) Uani 1 1 d . . .
H41A H 0.3008 0.2997 0.6132 0.038 Uiso 1 1 calc R . .
H41B H 0.2955 0.1979 0.6004 0.038 Uiso 1 1 calc R . .
C411 C 0.32070(12) 0.2609(3) 0.5198(2) 0.0322(12) Uani 1 1 d . . .
H41C H 0.3164 0.3171 0.4961 0.039 Uiso 1 1 calc R . .
H41D H 0.3137 0.2140 0.4868 0.039 Uiso 1 1 calc R . .
C412 C 0.36597(12) 0.2528(3) 0.5427(2) 0.0324(12) Uani 1 1 d . . .
H41E H 0.3730 0.3008 0.5747 0.039 Uiso 1 1 calc R . .
H41F H 0.3699 0.1976 0.5680 0.039 Uiso 1 1 calc R . .
C413 C 0.39549(12) 0.2550(3) 0.4849(2) 0.0298(11) Uani 1 1 d . . .
H41G H 0.3910 0.3091 0.4584 0.036 Uiso 1 1 calc R . .
H41H H 0.3895 0.2055 0.4539 0.036 Uiso 1 1 calc R . .
C414 C 0.44035(12) 0.2506(3) 0.5095(2) 0.0321(12) Uani 1 1 d . . .
H41I H 0.4463 0.3005 0.5402 0.038 Uiso 1 1 calc R . .
H41J H 0.4447 0.1969 0.5366 0.038 Uiso 1 1 calc R . .
C415 C 0.47053(12) 0.2517(3) 0.4525(2) 0.0318(12) Uani 1 1 d . . .
H41K H 0.4659 0.3047 0.4247 0.038 Uiso 1 1 calc R . .
H41L H 0.4651 0.2010 0.4224 0.038 Uiso 1 1 calc R . .
C416 C 0.51509(12) 0.2494(3) 0.4784(2) 0.0314(12) Uani 1 1 d . . .
H41M H 0.5195 0.1965 0.5065 0.038 Uiso 1 1 calc R . .
H41N H 0.5204 0.3002 0.5084 0.038 Uiso 1 1 calc R . .
C417 C 0.54591(12) 0.2498(3) 0.4223(2) 0.0314(12) Uani 1 1 d . . .
H41O H 0.5416 0.3026 0.3940 0.038 Uiso 1 1 calc R . .
H41P H 0.5408 0.1989 0.3923 0.038 Uiso 1 1 calc R . .
C418 C 0.59035(13) 0.2477(3) 0.4492(2) 0.0339(12) Uani 1 1 d . . .
H41Q H 0.5955 0.2990 0.4788 0.041 Uiso 1 1 calc R . .
H41R H 0.5946 0.1953 0.4779 0.041 Uiso 1 1 calc R . .
C419 C 0.62128(13) 0.2472(3) 0.3936(2) 0.0335(12) Uani 1 1 d . . .
H41S H 0.6175 0.3003 0.3656 0.040 Uiso 1 1 calc R . .
H41T H 0.6158 0.1966 0.3635 0.040 Uiso 1 1 calc R . .
C420 C 0.66554(13) 0.2433(3) 0.4211(2) 0.0335(12) Uani 1 1 d . . .
H42A H 0.6708 0.2938 0.4515 0.040 Uiso 1 1 calc R . .
H42B H 0.6692 0.1902 0.4492 0.040 Uiso 1 1 calc R . .
C421 C 0.69706(13) 0.2430(3) 0.3665(2) 0.0341(12) Uani 1 1 d . . .
H42C H 0.6935 0.2961 0.3384 0.041 Uiso 1 1 calc R . .
H42D H 0.6918 0.1925 0.3362 0.041 Uiso 1 1 calc R . .
C422 C 0.74145(13) 0.2391(3) 0.3945(2) 0.0348(12) Uani 1 1 d . . .
H42E H 0.7466 0.2895 0.4251 0.042 Uiso 1 1 calc R . .
H42F H 0.7450 0.1858 0.4225 0.042 Uiso 1 1 calc R . .
C423 C 0.77294(13) 0.2392(3) 0.3405(3) 0.0427(13) Uani 1 1 d . . .
H42G H 0.7695 0.2923 0.3125 0.051 Uiso 1 1 calc R . .
H42H H 0.7681 0.1886 0.3101 0.051 Uiso 1 1 calc R . .
C424 C 0.81681(14) 0.2356(3) 0.3700(3) 0.0567(16) Uani 1 1 d . . .
H42I H 0.8358 0.2354 0.3326 0.085 Uiso 1 1 calc R . .
H42J H 0.8207 0.1826 0.3972 0.085 Uiso 1 1 calc R . .
H42K H 0.8222 0.2864 0.3991 0.085 Uiso 1 1 calc R . .
C4 C 0.12508(13) 0.0747(3) 0.6073(2) 0.0358(12) Uani 1 1 d . . .
H41 H 0.1546 0.0885 0.6050 0.043 Uiso 1 1 calc R . .
H42 H 0.1181 0.0727 0.6560 0.043 Uiso 1 1 calc R . .
C1A C 0.9004(2) 0.1917(4) 0.2276(4) 0.073(2) Uani 1 1 d . . .
H1A H 0.8753 0.1721 0.2450 0.088 Uiso 1 1 calc R . .
C2A C 0.92078(19) 0.2571(5) 0.2596(4) 0.077(2) Uani 1 1 d . . .
H2A H 0.9102 0.2829 0.2993 0.092 Uiso 1 1 calc R . .
C3A C 0.9569(2) 0.2862(5) 0.2345(4) 0.099(3) Uani 1 1 d . . .
H3A H 0.9713 0.3330 0.2562 0.119 Uiso 1 1 calc R . .
C4A C 0.9724(2) 0.2465(7) 0.1765(5) 0.119(4) Uani 1 1 d . . .
H4A H 0.9976 0.2652 0.1590 0.142 Uiso 1 1 calc R . .
C5A C 0.9508(3) 0.1812(6) 0.1459(5) 0.113(3) Uani 1 1 d . . .
H5A H 0.9609 0.1545 0.1062 0.136 Uiso 1 1 calc R . .
C6A C 0.9149(2) 0.1531(4) 0.1712(4) 0.090(2) Uani 1 1 d . . .
H6A H 0.9001 0.1069 0.1495 0.109 Uiso 1 1 calc R . .
C1B C 0.0795(3) 0.0216(6) 0.1145(5) 0.0775(17) Uiso 0.50 1 d PG A 1
H1B H 0.0896 0.0758 0.1310 0.093 Uiso 0.50 1 calc PR A 1
C2B C 0.1031(3) -0.0293(6) 0.0743(4) 0.0775(17) Uiso 0.50 1 d PG A 1
H2B H 0.1296 -0.0103 0.0629 0.093 Uiso 0.50 1 calc PR A 1
C3B C 0.0885(3) -0.1075(6) 0.0505(4) 0.0775(17) Uiso 0.50 1 d PG A 1
H3B H 0.1048 -0.1427 0.0226 0.093 Uiso 0.50 1 calc PR A 1
C4B C 0.0502(3) -0.1349(5) 0.0671(4) 0.0775(17) Uiso 0.50 1 d PG A 1
H4B H 0.0400 -0.1892 0.0506 0.093 Uiso 0.50 1 calc PR A 1
C5B C 0.0266(2) -0.0841(6) 0.1073(4) 0.0775(17) Uiso 0.50 1 d PG A 1
H5B H 0.0000 -0.1031 0.1187 0.093 Uiso 0.50 1 calc PR A 1
C6B C 0.0412(3) -0.0059(6) 0.1311(5) 0.0775(17) Uiso 0.50 1 d PG A 1
H6B H 0.0249 0.0294 0.1590 0.093 Uiso 0.50 1 calc PR A 1
C1C C 0.0788(4) -0.0083(7) 0.1265(6) 0.112(2) Uiso 0.50 1 d PG B 2
H1C H 0.0934 0.0141 0.1657 0.134 Uiso 0.50 1 calc PR B 2
C2C C 0.0973(4) -0.0677(7) 0.0849(6) 0.112(2) Uiso 0.50 1 d PG B 2
H2C H 0.1246 -0.0862 0.0955 0.134 Uiso 0.50 1 calc PR B 2
C3C C 0.0762(4) -0.1002(6) 0.0279(6) 0.112(2) Uiso 0.50 1 d PG B 2
H3C H 0.0889 -0.1410 -0.0007 0.134 Uiso 0.50 1 calc PR B 2
C4C C 0.0366(3) -0.0732(7) 0.0126(5) 0.112(2) Uiso 0.50 1 d PG B 2
H4C H 0.0220 -0.0955 -0.0266 0.134 Uiso 0.50 1 calc PR B 2
C5C C 0.0181(3) -0.0138(7) 0.0542(6) 0.112(2) Uiso 0.50 1 d PG B 2
H5C H -0.0092 0.0047 0.0436 0.134 Uiso 0.50 1 calc PR B 2
C6C C 0.0392(4) 0.0187(7) 0.1112(6) 0.112(2) Uiso 0.50 1 d PG B 2
H6C H 0.0265 0.0595 0.1398 0.134 Uiso 0.50 1 calc PR B 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
C101 O101 C107 115.2(3) . . ?
O101 C101 C106 120.2(4) . . ?
O101 C101 C102 117.4(4) . . ?
C106 C101 C102 122.1(4) . . ?
C101 C102 C103 117.1(4) . . ?
C101 C102 C1 119.3(4) . . ?
C103 C102 C1 123.3(4) . . ?
C104 C103 C102 121.9(5) . . ?
C103 C104 C105 119.7(4) . . ?
C106 C105 C104 119.9(5) . . ?
C101 C106 C105 118.5(4) . . ?
C101 C106 C4 120.5(4) . . ?
C105 C106 C4 120.5(4) . . ?
O101 C107 C108 110.9(4) . . ?
C107 C108 C109 111.3(4) . . ?
C108 C109 C110 114.8(4) . . ?
C111 C110 C109 114.5(4) . . ?
C110 C111 C112 114.1(4) . . ?
C113 C112 C111 114.6(4) . . ?
C112 C113 C114 113.8(4) . . ?
C113 C114 C115 114.1(4) . . ?
C114 C115 C116 113.7(4) . . ?
C117 C116 C115 114.4(4) . . ?
C116 C117 C118 113.4(4) . . ?
C117 C118 C119 113.9(4) . . ?
C120 C119 C118 113.4(4) . . ?
C121 C120 C119 114.2(4) . . ?
C120 C121 C122 113.9(4) . . ?
C123 C122 C121 114.7(4) . . ?
C122 C123 C124 113.6(4) . . ?
C102 C1 C206 110.0(3) . . ?
C201 O201 C207 112.9(3) . . ?
C206 C201 C202 122.0(4) . . ?
C206 C201 O201 119.5(4) . . ?
C202 C201 O201 118.5(4) . . ?
C201 C202 C203 118.7(4) . . ?
C201 C202 C2 122.5(4) . . ?
C203 C202 C2 118.7(4) . . ?
C202 C203 C204 120.4(4) . . ?
C205 C204 C203 120.0(4) . . ?
C204 C205 C206 120.9(4) . . ?
C201 C206 C205 118.0(4) . . ?
C201 C206 C1 122.3(4) . . ?
C205 C206 C1 119.6(4) . . ?
O201 C207 C208 109.9(4) . . ?
C209 C208 C207 116.3(4) . . ?
C208 C209 C210 112.3(4) . . ?
C211 C210 C209 115.6(4) . . ?
C210 C211 C212 113.1(4) . . ?
C213 C212 C211 115.4(4) . . ?
C212 C213 C214 113.8(4) . . ?
C213 C214 C215 114.4(4) . . ?
C216 C215 C214 113.6(4) . . ?
C217 C216 C215 114.3(4) . . ?
C216 C217 C218 114.1(4) . . ?
C217 C218 C219 113.6(4) . . ?
C220 C219 C218 114.1(4) . . ?
C221 C220 C219 113.3(4) . . ?
C220 C221 C222 114.9(4) . . ?
C223 C222 C221 113.2(4) . . ?
C222 C223 C224 113.7(4) . . ?
C306 C2 C202 110.8(4) . . ?
C301 O301 C307 115.7(3) . . ?
C306 C301 O301 118.3(4) . . ?
C306 C301 C302 121.7(5) . . ?
O301 C301 C302 119.6(5) . . ?
C303 C302 C301 117.3(6) . . ?
C303 C302 C3 120.8(5) . . ?
C301 C302 C3 121.5(4) . . ?
C304 C303 C302 122.1(6) . . ?
C303 C304 C305 119.2(5) . . ?
C304 C305 C306 120.3(6) . . ?
C301 C306 C305 118.9(5) . . ?
C301 C306 C2 119.1(4) . . ?
C305 C306 C2 121.6(5) . . ?
O301 C307 C308 115.4(4) . . ?
C307 C308 C309 110.2(4) . . ?
C308 C309 C310 115.8(4) . . ?
C311 C310 C309 113.7(4) . . ?
C310 C311 C312 114.7(4) . . ?
C311 C312 C313 113.3(4) . . ?
C314 C313 C312 114.0(4) . . ?
C313 C314 C315 113.5(4) . . ?
C314 C315 C316 113.7(4) . . ?
C317 C316 C315 112.9(4) . . ?
C318 C317 C316 114.3(4) . . ?
C319 C318 C317 113.9(4) . . ?
C320 C319 C318 114.4(4) . . ?
C319 C320 C321 114.1(4) . . ?
C322 C321 C320 114.1(4) . . ?
C321 C322 C323 114.6(4) . . ?
C322 C323 C324 114.0(4) . . ?
C302 C3 C406 110.6(4) . . ?
C406 C401 C402 121.9(4) . . ?
C406 C401 O401 119.7(4) . . ?
C402 C401 O401 118.4(4) . . ?
C401 O401 C407 113.1(3) . . ?
C403 C402 C401 118.1(4) . . ?
C403 C402 C4 120.0(4) . . ?
C401 C402 C4 121.8(4) . . ?
C402 C403 C404 121.0(4) . . ?
C403 C404 C405 120.0(4) . . ?
C406 C405 C404 120.3(4) . . ?
C401 C406 C405 118.7(4) . . ?
C401 C406 C3 122.0(4) . . ?
C405 C406 C3 119.3(4) . . ?
O401 C407 C408 108.8(3) . . ?
C407 C408 C409 115.7(4) . . ?
C410 C409 C408 112.7(4) . . ?
C411 C410 C409 114.6(4) . . ?
C410 C411 C412 112.9(4) . . ?
C413 C412 C411 114.6(4) . . ?
C412 C413 C414 113.4(4) . . ?
C415 C414 C413 114.4(4) . . ?
C414 C415 C416 113.3(4) . . ?
C415 C416 C417 114.3(4) . . ?
C416 C417 C418 113.5(4) . . ?
C419 C418 C417 113.9(4) . . ?
C418 C419 C420 113.5(4) . . ?
C421 C420 C419 114.5(4) . . ?
C420 C421 C422 114.2(4) . . ?
C423 C422 C421 114.4(4) . . ?
C422 C423 C424 113.2(4) . . ?
C106 C4 C402 109.3(4) . . ?
C2A C1A C6A 121.6(7) . . ?
C1A C2A C3A 119.5(8) . . ?
C2A C3A C4A 119.5(8) . . ?
C5A C4A C3A 119.0(7) . . ?
C4A C5A C6A 120.9(9) . . ?
C1A C6A C5A 119.4(8) . . ?
C2B C1B C6B 120.0 . . ?
C1B C2B C3B 120.0 . . ?
C2B C3B C4B 120.0 . . ?
C5B C4B C3B 120.0 . . ?
C6B C5B C4B 120.0 . . ?
C5B C6B C1B 120.0 . . ?
C2C C1C C6C 120.0 . . ?
C3C C2C C1C 120.0 . . ?
C2C C3C C4C 120.0 . . ?
C5C C4C C3C 120.0 . . ?
C4C C5C C6C 120.0 . . ?
C5C C6C C1C 120.0 . . ?
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
O101 C101 1.384(4) . ?
O101 C107 1.455(5) . ?
C101 C106 1.386(6) . ?
C101 C102 1.390(6) . ?
C102 C103 1.396(6) . ?
C102 C1 1.508(6) . ?
C103 C104 1.366(6) . ?
C104 C105 1.396(7) . ?
C105 C106 1.395(6) . ?
C106 C4 1.508(6) . ?
C107 C108 1.502(5) . ?
C108 C109 1.511(6) . ?
C109 C110 1.526(5) . ?
C110 C111 1.514(6) . ?
C111 C112 1.523(6) . ?
C112 C113 1.514(6) . ?
C113 C114 1.519(5) . ?
C114 C115 1.522(6) . ?
C115 C116 1.521(6) . ?
C116 C117 1.511(6) . ?
C117 C118 1.522(5) . ?
C118 C119 1.526(6) . ?
C119 C120 1.522(6) . ?
C120 C121 1.516(6) . ?
C121 C122 1.520(6) . ?
C122 C123 1.510(6) . ?
C123 C124 1.526(6) . ?
C1 C206 1.518(6) . ?
O201 C201 1.400(5) . ?
O201 C207 1.439(5) . ?
C201 C206 1.387(6) . ?
C201 C202 1.387(6) . ?
C202 C203 1.385(6) . ?
C202 C2 1.531(6) . ?
C203 C204 1.392(6) . ?
C204 C205 1.376(6) . ?
C205 C206 1.398(6) . ?
C207 C208 1.510(6) . ?
C208 C209 1.506(6) . ?
C209 C210 1.527(5) . ?
C210 C211 1.515(6) . ?
C211 C212 1.520(6) . ?
C212 C213 1.516(6) . ?
C213 C214 1.517(6) . ?
C214 C215 1.521(6) . ?
C215 C216 1.520(6) . ?
C216 C217 1.513(6) . ?
C217 C218 1.516(6) . ?
C218 C219 1.522(6) . ?
C219 C220 1.521(5) . ?
C220 C221 1.516(6) . ?
C221 C222 1.516(5) . ?
C222 C223 1.513(6) . ?
C223 C224 1.524(6) . ?
C2 C306 1.518(7) . ?
O301 C301 1.388(5) . ?
O301 C307 1.426(5) . ?
C301 C306 1.374(7) . ?
C301 C302 1.402(7) . ?
C302 C303 1.385(7) . ?
C302 C3 1.512(7) . ?
C303 C304 1.375(8) . ?
C304 C305 1.388(8) . ?
C305 C306 1.396(7) . ?
C307 C308 1.503(6) . ?
C308 C309 1.518(6) . ?
C309 C310 1.521(6) . ?
C310 C311 1.515(6) . ?
C311 C312 1.526(6) . ?
C312 C313 1.526(6) . ?
C313 C314 1.517(6) . ?
C314 C315 1.523(6) . ?
C315 C316 1.526(6) . ?
C316 C317 1.525(6) . ?
C317 C318 1.520(6) . ?
C318 C319 1.519(6) . ?
C319 C320 1.514(6) . ?
C320 C321 1.523(6) . ?
C321 C322 1.514(6) . ?
C322 C323 1.516(6) . ?
C323 C324 1.519(6) . ?
C3 C406 1.524(6) . ?
C401 C406 1.383(6) . ?
C401 C402 1.398(6) . ?
C401 O401 1.404(5) . ?
O401 C407 1.440(5) . ?
C402 C403 1.378(6) . ?
C402 C4 1.527(6) . ?
C403 C404 1.379(6) . ?
C404 C405 1.390(6) . ?
C405 C406 1.384(6) . ?
C407 C408 1.504(6) . ?
C408 C409 1.532(6) . ?
C409 C410 1.517(6) . ?
C410 C411 1.512(6) . ?
C411 C412 1.532(6) . ?
C412 C413 1.517(6) . ?
C413 C414 1.525(6) . ?
C414 C415 1.519(6) . ?
C415 C416 1.522(6) . ?
C416 C417 1.521(6) . ?
C417 C418 1.525(6) . ?
C418 C419 1.515(6) . ?
C419 C420 1.523(6) . ?
C420 C421 1.515(6) . ?
C421 C422 1.530(6) . ?
C422 C423 1.506(6) . ?
C423 C424 1.524(6) . ?
C1A C2A 1.348(8) . ?
C1A C6A 1.356(8) . ?
C2A C3A 1.371(9) . ?
C3A C4A 1.403(12) . ?
C4A C5A 1.353(12) . ?
C5A C6A 1.364(9) . ?
C1B C2B 1.371(6) . ?
C1B C6B 1.371(6) . ?
C2B C3B 1.371(6) . ?
C3B C4B 1.371(6) . ?
C4B C5B 1.371(6) . ?
C5B C6B 1.371(6) . ?
C1C C2C 1.381(7) . ?
C1C C6C 1.381(7) . ?
C2C C3C 1.381(7) . ?
C3C C4C 1.381(7) . ?
C4C C5C 1.381(7) . ?
C5C C6C 1.381(7) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C107 O101 C101 C106 70.6(5) . . . . ?
C107 O101 C101 C102 -115.4(4) . . . . ?
O101 C101 C102 C103 177.1(4) . . . . ?
C106 C101 C102 C103 -9.0(6) . . . . ?
O101 C101 C102 C1 -8.8(6) . . . . ?
C106 C101 C102 C1 165.1(4) . . . . ?
C101 C102 C103 C104 1.9(6) . . . . ?
C1 C102 C103 C104 -172.0(4) . . . . ?
C102 C103 C104 C105 4.3(7) . . . . ?
C103 C104 C105 C106 -3.5(7) . . . . ?
O101 C101 C106 C105 -176.5(4) . . . . ?
C102 C101 C106 C105 9.8(6) . . . . ?
O101 C101 C106 C4 12.0(6) . . . . ?
C102 C101 C106 C4 -161.8(4) . . . . ?
C104 C105 C106 C101 -3.3(6) . . . . ?
C104 C105 C106 C4 168.3(4) . . . . ?
C101 O101 C107 C108 123.8(4) . . . . ?
O101 C107 C108 C109 176.5(3) . . . . ?
C107 C108 C109 C110 -171.5(4) . . . . ?
C108 C109 C110 C111 -177.1(4) . . . . ?
C109 C110 C111 C112 -175.8(4) . . . . ?
C110 C111 C112 C113 -178.2(4) . . . . ?
C111 C112 C113 C114 -178.6(4) . . . . ?
C112 C113 C114 C115 -179.3(4) . . . . ?
C113 C114 C115 C116 -179.3(4) . . . . ?
C114 C115 C116 C117 -179.3(4) . . . . ?
C115 C116 C117 C118 -179.8(4) . . . . ?
C116 C117 C118 C119 -179.5(4) . . . . ?
C117 C118 C119 C120 -179.8(4) . . . . ?
C118 C119 C120 C121 -178.6(4) . . . . ?
C119 C120 C121 C122 -179.7(4) . . . . ?
C120 C121 C122 C123 -178.6(4) . . . . ?
C121 C122 C123 C124 -179.9(4) . . . . ?
C101 C102 C1 C206 -71.5(5) . . . . ?
C103 C102 C1 C206 102.3(5) . . . . ?
C207 O201 C201 C206 75.3(5) . . . . ?
C207 O201 C201 C202 -107.0(5) . . . . ?
C206 C201 C202 C203 -4.7(7) . . . . ?
O201 C201 C202 C203 177.7(4) . . . . ?
C206 C201 C202 C2 171.6(4) . . . . ?
O201 C201 C202 C2 -6.0(7) . . . . ?
C201 C202 C203 C204 2.0(7) . . . . ?
C2 C202 C203 C204 -174.4(4) . . . . ?
C202 C203 C204 C205 0.8(8) . . . . ?
C203 C204 C205 C206 -1.1(7) . . . . ?
C202 C201 C206 C205 4.3(7) . . . . ?
O201 C201 C206 C205 -178.0(4) . . . . ?
C202 C201 C206 C1 -172.7(4) . . . . ?
O201 C201 C206 C1 5.0(6) . . . . ?
C204 C205 C206 C201 -1.4(7) . . . . ?
C204 C205 C206 C1 175.7(4) . . . . ?
C102 C1 C206 C201 127.2(4) . . . . ?
C102 C1 C206 C205 -49.7(5) . . . . ?
C201 O201 C207 C208 147.3(4) . . . . ?
O201 C207 C208 C209 69.5(5) . . . . ?
C207 C208 C209 C210 171.7(4) . . . . ?
C208 C209 C210 C211 -176.3(4) . . . . ?
C209 C210 C211 C212 176.2(4) . . . . ?
C210 C211 C212 C213 -178.7(4) . . . . ?
C211 C212 C213 C214 179.5(4) . . . . ?
C212 C213 C214 C215 180.0(4) . . . . ?
C213 C214 C215 C216 179.5(4) . . . . ?
C214 C215 C216 C217 -179.9(4) . . . . ?
C215 C216 C217 C218 -179.6(4) . . . . ?
C216 C217 C218 C219 -179.6(4) . . . . ?
C217 C218 C219 C220 -179.3(4) . . . . ?
C218 C219 C220 C221 -179.2(4) . . . . ?
C219 C220 C221 C222 -178.8(4) . . . . ?
C220 C221 C222 C223 -179.2(4) . . . . ?
C221 C222 C223 C224 -177.7(4) . . . . ?
C201 C202 C2 C306 -121.8(5) . . . . ?
C203 C202 C2 C306 54.5(6) . . . . ?
C307 O301 C301 C306 111.0(4) . . . . ?
C307 O301 C301 C302 -76.0(5) . . . . ?
C306 C301 C302 C303 -6.5(6) . . . . ?
O301 C301 C302 C303 -179.3(4) . . . . ?
C306 C301 C302 C3 166.7(4) . . . . ?
O301 C301 C302 C3 -6.0(6) . . . . ?
C301 C302 C303 C304 1.6(7) . . . . ?
C3 C302 C303 C304 -171.7(4) . . . . ?
C302 C303 C304 C305 3.1(8) . . . . ?
C303 C304 C305 C306 -3.2(7) . . . . ?
O301 C301 C306 C305 179.3(4) . . . . ?
C302 C301 C306 C305 6.5(6) . . . . ?
O301 C301 C306 C2 6.3(6) . . . . ?
C302 C301 C306 C2 -166.6(4) . . . . ?
C304 C305 C306 C301 -1.5(7) . . . . ?
C304 C305 C306 C2 171.4(4) . . . . ?
C202 C2 C306 C301 61.8(5) . . . . ?
C202 C2 C306 C305 -111.0(5) . . . . ?
C301 O301 C307 C308 -79.6(5) . . . . ?
O301 C307 C308 C309 -174.0(3) . . . . ?
C307 C308 C309 C310 -179.2(4) . . . . ?
C308 C309 C310 C311 -174.8(4) . . . . ?
C309 C310 C311 C312 -179.8(4) . . . . ?
C310 C311 C312 C313 -177.7(4) . . . . ?
C311 C312 C313 C314 180.0(4) . . . . ?
C312 C313 C314 C315 -178.2(4) . . . . ?
C313 C314 C315 C316 -179.0(3) . . . . ?
C314 C315 C316 C317 -178.7(4) . . . . ?
C315 C316 C317 C318 -179.6(3) . . . . ?
C316 C317 C318 C319 -179.9(4) . . . . ?
C317 C318 C319 C320 179.9(4) . . . . ?
C318 C319 C320 C321 179.7(4) . . . . ?
C319 C320 C321 C322 178.2(4) . . . . ?
C320 C321 C322 C323 -178.7(4) . . . . ?
C321 C322 C323 C324 177.2(4) . . . . ?
C303 C302 C3 C406 111.2(5) . . . . ?
C301 C302 C3 C406 -61.9(5) . . . . ?
C406 C401 O401 C407 91.7(5) . . . . ?
C402 C401 O401 C407 -91.0(5) . . . . ?
C406 C401 C402 C403 -0.6(7) . . . . ?
O401 C401 C402 C403 -177.8(4) . . . . ?
C406 C401 C402 C4 175.5(4) . . . . ?
O401 C401 C402 C4 -1.8(6) . . . . ?
C401 C402 C403 C404 -0.3(7) . . . . ?
C4 C402 C403 C404 -176.4(4) . . . . ?
C402 C403 C404 C405 1.0(7) . . . . ?
C403 C404 C405 C406 -0.9(7) . . . . ?
C402 C401 C406 C405 0.7(7) . . . . ?
O401 C401 C406 C405 177.9(4) . . . . ?
C402 C401 C406 C3 -176.5(4) . . . . ?
O401 C401 C406 C3 0.8(7) . . . . ?
C404 C405 C406 C401 0.0(7) . . . . ?
C404 C405 C406 C3 177.2(4) . . . . ?
C302 C3 C406 C401 120.6(5) . . . . ?
C302 C3 C406 C405 -56.6(6) . . . . ?
C401 O401 C407 C408 162.1(4) . . . . ?
O401 C407 C408 C409 54.4(5) . . . . ?
C407 C408 C409 C410 175.9(4) . . . . ?
C408 C409 C410 C411 174.5(4) . . . . ?
C409 C410 C411 C412 176.1(4) . . . . ?
C410 C411 C412 C413 178.2(4) . . . . ?
C411 C412 C413 C414 177.6(4) . . . . ?
C412 C413 C414 C415 179.3(4) . . . . ?
C413 C414 C415 C416 178.7(4) . . . . ?
C414 C415 C416 C417 179.7(4) . . . . ?
C415 C416 C417 C418 179.9(4) . . . . ?
C416 C417 C418 C419 179.4(4) . . . . ?
C417 C418 C419 C420 -178.8(4) . . . . ?
C418 C419 C420 C421 -179.8(4) . . . . ?
C419 C420 C421 C422 180.0(4) . . . . ?
C420 C421 C422 C423 -179.7(4) . . . . ?
C421 C422 C423 C424 179.8(4) . . . . ?
C101 C106 C4 C402 67.5(5) . . . . ?
C105 C106 C4 C402 -103.9(5) . . . . ?
C403 C402 C4 C106 54.6(5) . . . . ?
C401 C402 C4 C106 -121.4(4) . . . . ?
C6A C1A C2A C3A 0.6(10) . . . . ?
C1A C2A C3A C4A -1.0(10) . . . . ?
C2A C3A C4A C5A 1.2(12) . . . . ?
C3A C4A C5A C6A -0.9(13) . . . . ?
C2A C1A C6A C5A -0.3(10) . . . . ?
C4A C5A C6A C1A 0.5(12) . . . . ?
C6B C1B C2B C3B 0.0 . . . . ?
C1B C2B C3B C4B 0.0 . . . . ?
C2B C3B C4B C5B 0.0 . . . . ?
C3B C4B C5B C6B 0.0 . . . . ?
C4B C5B C6B C1B 0.0 . . . . ?
C2B C1B C6B C5B 0.0 . . . . ?
C6C C1C C2C C3C 0.0 . . . . ?
C1C C2C C3C C4C 0.0 . . . . ?
C2C C3C C4C C5C 0.0 . . . . ?
C3C C4C C5C C6C 0.0 . . . . ?
C4C C5C C6C C1C 0.0 . . . . ?
C2C C1C C6C C5C 0.0 . . . . ?
