#------------------------------------------------------------------------------
#$Date: 2018-01-06 03:56:12 +0200 (Sat, 06 Jan 2018) $
#$Revision: 204797 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/32/4033237.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_4033237
loop_
_publ_author_name
'Shimoyama, Daisuke'
'Ikeda, Toshiaki'
'Sekiya, Ryo'
'Haino, Takeharu'
_publ_section_title
;
 Synthesis and Structure of Feet-to-Feet Connected Bisresorcinarenes.
;
_journal_issue                   24
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              13220
_journal_page_last               13230
_journal_paper_doi               10.1021/acs.joc.7b02301
_journal_volume                  82
_journal_year                    2017
_chemical_formula_moiety         'C96 H120 O16, 10(C3 H7 N O), 2(C6 H6)'
_chemical_formula_sum            'C138 H202 N10 O26'
_chemical_formula_weight         2417.08
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2017-08-08T11:29:13-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 108.773(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.148(3)
_cell_length_b                   38.603(8)
_cell_length_c                   15.251(3)
_cell_measurement_reflns_used    9954
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      23.53
_cell_measurement_theta_min      2.15
_cell_volume                     6771(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.92
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bluker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0776
_diffrn_reflns_av_unetI/netI     0.0583
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            60568
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.547
_diffrn_reflns_theta_min         1.761
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_description       block
_exptl_crystal_F_000             2616
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     802
_refine_ls_number_reflns         11281
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.112
_refine_ls_R_factor_gt           0.0823
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0900P)²+13.3464P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2175
_refine_ls_wR_factor_ref         0.237
_reflns_Friedel_coverage         0
_reflns_number_gt                8068
_reflns_number_total             11281
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jo7b02301_si_002.cif
_cod_data_source_block           C12OH_compound_1d
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 4033235--4033239.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4033237
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
O1 O 0.3554(2) 0.09557(8) 0.3951(2) 0.0431(7) Uani 1 1 d . .
H1 H 0.4128 0.1012 0.379 0.065 Uiso 1 1 calc R U
O7 O 0.0300(3) 0.12594(7) 0.66321(19) 0.0419(7) Uani 1 1 d . .
H7 H 0.0892 0.1344 0.7024 0.063 Uiso 1 1 calc R U
O8 O 0.3240(2) 0.07605(8) 0.5544(2) 0.0441(7) Uani 1 1 d . .
H8 H 0.3669 0.0868 0.6007 0.066 Uiso 1 1 calc R U
O4 O -0.3553(3) 0.21266(7) 0.0846(2) 0.0462(7) Uani 1 1 d . .
H4 H -0.3424 0.23 0.0561 0.069 Uiso 1 1 calc R U
O3 O -0.0487(3) 0.16577(8) -0.0176(2) 0.0472(7) Uani 1 1 d . .
H3 H -0.0583 0.1848 -0.0457 0.071 Uiso 1 1 calc R U
O2 O 0.1628(3) 0.14562(8) 0.1067(2) 0.0458(7) Uani 1 1 d . .
H2 H 0.0954 0.15 0.0712 0.069 Uiso 1 1 calc R U
O5 O -0.2972(3) 0.22093(7) 0.2769(2) 0.0631(10) Uani 1 1 d . .
H5 H -0.3353 0.2162 0.2217 0.095 Uiso 1 1 calc R U
C7 C -0.0466(3) 0.10211(10) 0.0733(3) 0.0328(9) Uani 1 1 d . .
H7A H -0.016 0.1077 0.0214 0.039 Uiso 1 1 calc R U
O6 O -0.1166(4) 0.17464(8) 0.5705(2) 0.0648(10) Uani 1 1 d . .
H6 H -0.0928 0.1562 0.5999 0.097 Uiso 1 1 calc R U
C43 C 0.0720(3) -0.04015(10) 0.2685(3) 0.0343(9) Uani 1 1 d . .
H43A H 0.1252 -0.0584 0.2605 0.041 Uiso 1 1 calc R U
H43B H 0.0363 -0.0486 0.3144 0.041 Uiso 1 1 calc R U
C6 C 0.0643(3) 0.07788(9) 0.2324(3) 0.0313(8) Uani 1 1 d . .
H6A H -0.0018 0.0638 0.227 0.038 Uiso 1 1 calc R U
C26 C 0.1248(3) 0.07033(9) 0.4646(3) 0.0311(8) Uani 1 1 d . .
C2 C 0.2563(3) 0.09565(10) 0.3187(3) 0.0342(9) Uani 1 1 d . .
C22 C -0.0263(3) 0.09509(9) 0.5205(2) 0.0307(8) Uani 1 1 d . .
C23 C 0.0627(4) 0.10780(10) 0.5983(3) 0.0347(9) Uani 1 1 d . .
C38 C -0.2278(3) 0.06907(10) 0.4776(3) 0.0327(8) Uani 1 1 d . .
H38A H -0.2382 0.0648 0.4114 0.039 Uiso 1 1 calc R U
H38B H -0.1852 0.0491 0.5133 0.039 Uiso 1 1 calc R U
C32 C -0.3372(3) 0.03126(10) -0.1776(3) 0.0338(9) Uani 1 1 d . .
H32A H -0.2931 0.0386 -0.2188 0.041 Uiso 1 1 calc R U
H32B H -0.3994 0.0485 -0.1835 0.041 Uiso 1 1 calc R U
C28 C 0.1600(3) 0.05028(9) 0.3919(3) 0.0320(9) Uani 1 1 d . .
H28 H 0.2422 0.0427 0.4221 0.038 Uiso 1 1 calc R U
C14 C -0.3648(3) 0.15268(9) 0.1884(3) 0.0333(9) Uani 1 1 d . .
H14 H -0.4204 0.1725 0.17 0.04 Uiso 1 1 calc R U
C20 C -0.2595(3) 0.12992(9) 0.3510(3) 0.0306(8) Uani 1 1 d . .
H20 H -0.2771 0.1072 0.3264 0.037 Uiso 1 1 calc R U
C21 C -0.1538(3) 0.10189(9) 0.5088(3) 0.0328(9) Uani 1 1 d . .
H21 H -0.158 0.1082 0.5712 0.039 Uiso 1 1 calc R U
C3 C 0.2543(3) 0.11816(10) 0.2490(3) 0.0371(9) Uani 1 1 d . .
H3A H 0.321 0.1319 0.2541 0.044 Uiso 1 1 calc R U
C44 C -0.0237(3) -0.03450(10) 0.1763(3) 0.0352(9) Uani 1 1 d . .
H44A H 0.0117 -0.0264 0.1298 0.042 Uiso 1 1 calc R U
H44B H -0.0768 -0.0161 0.1838 0.042 Uiso 1 1 calc R U
C48 C -0.3839(3) -0.08921(10) -0.0571(3) 0.0374(9) Uani 1 1 d . .
H48A H -0.3573 -0.0851 -0.1111 0.045 Uiso 1 1 calc R U
H48B H -0.4286 -0.0686 -0.0494 0.045 Uiso 1 1 calc R U
C13 C -0.2060(3) 0.12945(9) 0.1273(3) 0.0312(8) Uani 1 1 d . .
H13 H -0.2061 0.1088 0.1613 0.037 Uiso 1 1 calc R U
C31 C -0.2554(4) 0.03152(10) -0.0779(3) 0.0367(9) Uani 1 1 d . .
H31A H -0.1942 0.0139 -0.0711 0.044 Uiso 1 1 calc R U
H31B H -0.2998 0.025 -0.0361 0.044 Uiso 1 1 calc R U
C12 C -0.2832(3) 0.15572(9) 0.1303(3) 0.0315(8) Uani 1 1 d . .
C37 C -0.4636(3) -0.12083(10) -0.0763(3) 0.0369(9) Uani 1 1 d . .
H37A H -0.4162 -0.1418 -0.0747 0.044 Uiso 1 1 calc R U
H37B H -0.4986 -0.123 -0.0262 0.044 Uiso 1 1 calc R U
C5 C 0.0590(3) 0.10038(10) 0.1603(3) 0.0336(9) Uani 1 1 d . .
C27 C 0.0089(3) 0.07697(9) 0.4555(3) 0.0295(8) Uani 1 1 d . .
H27 H -0.0494 0.0686 0.4018 0.035 Uiso 1 1 calc R U
C24 C 0.1782(3) 0.10230(10) 0.6091(3) 0.0375(9) Uani 1 1 d . .
H24 H 0.2366 0.1115 0.6615 0.045 Uiso 1 1 calc R U
C35 C -0.5284(3) -0.03753(10) -0.3484(3) 0.0324(8) Uani 1 1 d . .
H35A H -0.4769 -0.0577 -0.3253 0.039 Uiso 1 1 calc R U
H35B H -0.593 -0.0389 -0.3222 0.039 Uiso 1 1 calc R U
C36 C -0.4392(3) 0.11945(9) 0.1690(3) 0.0326(9) Uani 1 1 d . .
H36A H -0.3886 0.0993 0.1694 0.039 Uiso 1 1 calc R U
H36B H -0.4735 0.1161 0.2191 0.039 Uiso 1 1 calc R U
C8 C -0.1282(3) 0.13181(10) 0.0769(3) 0.0333(9) Uani 1 1 d . .
C46 C -0.1952(3) -0.06262(10) 0.0510(3) 0.0382(9) Uani 1 1 d . .
H46A H -0.1641 -0.0592 -0.0009 0.046 Uiso 1 1 calc R U
H46B H -0.2389 -0.0415 0.0562 0.046 Uiso 1 1 calc R U
C33 C -0.3934(3) -0.00380(10) -0.2108(3) 0.0348(9) Uani 1 1 d . .
H33A H -0.4478 -0.0096 -0.1766 0.042 Uiso 1 1 calc R U
H33B H -0.3323 -0.0219 -0.1966 0.042 Uiso 1 1 calc R U
C11 C -0.2813(3) 0.18625(9) 0.0803(3) 0.0367(9) Uani 1 1 d . .
C30 C -0.1981(4) 0.06675(10) -0.0484(3) 0.0358(9) Uani 1 1 d . .
H30A H -0.1591 0.074 -0.0932 0.043 Uiso 1 1 calc R U
H30B H -0.2594 0.084 -0.0511 0.043 Uiso 1 1 calc R U
C40 C -0.4225(3) 0.03916(10) 0.4538(3) 0.0344(9) Uani 1 1 d . .
H40A H -0.3753 0.0181 0.4766 0.041 Uiso 1 1 calc R U
H40B H -0.4878 0.0391 0.4793 0.041 Uiso 1 1 calc R U
C41 C 0.0870(3) 0.01695(9) 0.3592(3) 0.0330(9) Uani 1 1 d . .
H41A H 0.0784 0.0047 0.4137 0.04 Uiso 1 1 calc R U
H41B H 0.0084 0.0234 0.3183 0.04 Uiso 1 1 calc R U
C19 C -0.1983(3) 0.13330(10) 0.4454(3) 0.0338(9) Uani 1 1 d . .
N501 N 0.7573(4) 0.30595(10) 0.3983(3) 0.0552(10) Uani 1 1 d . .
C4 C 0.1569(3) 0.12139(10) 0.1707(3) 0.0348(9) Uani 1 1 d . .
C18 C -0.1741(4) 0.16701(11) 0.4795(3) 0.0446(11) Uani 1 1 d . .
C34 C -0.4597(3) -0.00414(10) -0.3151(3) 0.0348(9) Uani 1 1 d . .
H34A H -0.5141 0.0157 -0.3302 0.042 Uiso 1 1 calc R U
H34B H -0.4035 -0.001 -0.3492 0.042 Uiso 1 1 calc R U
C10 C -0.2026(4) 0.18982(10) 0.0317(3) 0.0399(10) Uani 1 1 d . .
H10 H -0.2 0.2108 -0.0002 0.048 Uiso 1 1 calc R U
C29 C -0.1097(3) 0.06711(10) 0.0483(3) 0.0329(9) Uani 1 1 d . .
H29A H -0.0515 0.0487 0.0527 0.039 Uiso 1 1 calc R U
H29B H -0.1498 0.0618 0.0939 0.039 Uiso 1 1 calc R U
C25 C 0.2095(3) 0.08322(10) 0.5433(3) 0.0361(9) Uani 1 1 d . .
C42 C 0.1432(3) -0.00741(10) 0.3071(3) 0.0347(9) Uani 1 1 d . .
H42A H 0.2203 -0.0145 0.3494 0.042 Uiso 1 1 calc R U
H42B H 0.1559 0.0055 0.2551 0.042 Uiso 1 1 calc R U
C47 C -0.2782(3) -0.09348(10) 0.0292(3) 0.0365(9) Uani 1 1 d . .
H47A H -0.2346 -0.1143 0.0215 0.044 Uiso 1 1 calc R U
H47B H -0.3054 -0.0976 0.0829 0.044 Uiso 1 1 calc R U
C45 C -0.0940(3) -0.06734(10) 0.1404(3) 0.0360(9) Uani 1 1 d . .
H45A H -0.0411 -0.0852 0.13 0.043 Uiso 1 1 calc R U
H45B H -0.1248 -0.0761 0.1889 0.043 Uiso 1 1 calc R U
O501 O 0.7021(3) 0.33973(11) 0.2722(3) 0.0747(11) Uani 1 1 d . .
C1 C 0.1604(3) 0.07451(9) 0.3127(3) 0.0315(8) Uani 1 1 d . .
C39 C -0.3471(3) 0.07111(10) 0.4900(3) 0.0354(9) Uani 1 1 d . .
H39A H -0.3882 0.0919 0.4572 0.042 Uiso 1 1 calc R U
H39B H -0.3369 0.074 0.5567 0.042 Uiso 1 1 calc R U
C16 C -0.2686(4) 0.19079(10) 0.3271(3) 0.0460(11) Uani 1 1 d . .
C17 C -0.2075(4) 0.19525(11) 0.4211(3) 0.0526(12) Uani 1 1 d . .
H17 H -0.1887 0.218 0.4452 0.063 Uiso 1 1 calc R U
C15 C -0.2962(3) 0.15782(9) 0.2910(3) 0.0334(9) Uani 1 1 d . .
C9 C -0.1280(4) 0.16281(10) 0.0298(3) 0.0381(9) Uani 1 1 d . .
C503 C 0.6840(5) 0.32674(13) 0.3394(3) 0.0566(12) Uani 1 1 d . .
H503 H 0.6128 0.332 0.3496 0.068 Uiso 1 1 calc R U
C502 C 0.8649(5) 0.29625(15) 0.3893(5) 0.0764(17) Uani 1 1 d . .
H50A H 0.8662 0.3024 0.3273 0.115 Uiso 1 1 calc R U
H50B H 0.8756 0.2712 0.3982 0.115 Uiso 1 1 calc R U
H50C H 0.9279 0.3084 0.436 0.115 Uiso 1 1 calc R U
C501 C 0.7285(7) 0.29192(16) 0.4763(4) 0.088(2) Uani 1 1 d . .
H50D H 0.6561 0.3024 0.4788 0.132 Uiso 1 1 calc R U
H50E H 0.7914 0.2971 0.5338 0.132 Uiso 1 1 calc R U
H50F H 0.7185 0.2668 0.4692 0.132 Uiso 1 1 calc R U
O201 O 0.4647(3) 0.10483(9) 0.7035(2) 0.0543(8) Uani 1 1 d . .
N201 N 0.6309(3) 0.13521(10) 0.7630(3) 0.0561(10) Uani 1 1 d . .
C203 C 0.5603(4) 0.11435(12) 0.7024(3) 0.0475(11) Uani 1 1 d . .
H203 H 0.5858 0.1059 0.6536 0.057 Uiso 1 1 calc R U
C202 C 0.5945(6) 0.14975(18) 0.8373(4) 0.089(2) Uani 1 1 d . .
H20A H 0.5135 0.1433 0.8281 0.134 Uiso 1 1 calc R U
H20B H 0.6012 0.175 0.837 0.134 Uiso 1 1 calc R U
H20C H 0.6442 0.1407 0.8969 0.134 Uiso 1 1 calc R U
C201 C 0.7433(5) 0.14483(19) 0.7581(5) 0.091(2) Uani 1 1 d . .
H20D H 0.7576 0.1326 0.7065 0.137 Uiso 1 1 calc R U
H20E H 0.8035 0.1386 0.8162 0.137 Uiso 1 1 calc R U
H20F H 0.7453 0.1699 0.7481 0.137 Uiso 1 1 calc R U
O301 O 0.7801(3) 0.04920(8) 0.2379(2) 0.0487(8) Uani 1 1 d . .
N301 N 0.7245(3) -0.00686(9) 0.2490(3) 0.0444(9) Uani 1 1 d . .
C302 C 0.7958(4) -0.01078(11) 0.3463(3) 0.0465(11) Uani 1 1 d . .
H30C H 0.8377 0.0109 0.3684 0.07 Uiso 1 1 calc R U
H30D H 0.8518 -0.0296 0.3519 0.07 Uiso 1 1 calc R U
H30E H 0.7457 -0.0162 0.3835 0.07 Uiso 1 1 calc R U
C303 C 0.7247(4) 0.02294(12) 0.2058(3) 0.0443(10) Uani 1 1 d . .
H303 H 0.6766 0.0241 0.1429 0.053 Uiso 1 1 calc R U
C301 C 0.6564(4) -0.03674(12) 0.2061(4) 0.0529(12) Uani 1 1 d . .
H30F H 0.6088 -0.0309 0.1427 0.079 Uiso 1 1 calc R U
H30G H 0.6058 -0.0436 0.2419 0.079 Uiso 1 1 calc R U
H30H H 0.7086 -0.056 0.2048 0.079 Uiso 1 1 calc R U
N101 N 0.0678(3) 0.19375(9) 0.3675(2) 0.0424(8) Uani 1 1 d . .
O101 O 0.1135(3) 0.24482(9) 0.4432(3) 0.0687(10) Uani 1 1 d . .
C103 C 0.0953(4) 0.21376(12) 0.4418(3) 0.0500(11) Uani 1 1 d . .
H103 H 0.1014 0.203 0.4991 0.06 Uiso 1 1 calc R U
C101 C 0.0475(5) 0.15708(11) 0.3727(4) 0.0556(12) Uani 1 1 d . .
H10A H 0.0945 0.1443 0.342 0.083 Uiso 1 1 calc R U
H10B H -0.035 0.1521 0.3419 0.083 Uiso 1 1 calc R U
H10C H 0.0694 0.15 0.4378 0.083 Uiso 1 1 calc R U
C102 C 0.0489(7) 0.20755(15) 0.2767(4) 0.091(2) Uani 1 1 d . .
H10D H 0.066 0.2324 0.2811 0.136 Uiso 1 1 calc R U
H10E H -0.0323 0.2039 0.2388 0.136 Uiso 1 1 calc R U
H10F H 0.1001 0.1958 0.248 0.136 Uiso 1 1 calc R U
O401 O 0.9217(4) 0.21321(10) 0.8594(3) 0.0866(13) Uani 1 1 d . .
N401 N 0.8989(4) 0.26100(10) 0.7735(3) 0.0565(11) Uani 1 1 d . .
C403 C 0.8996(6) 0.24352(15) 0.8476(4) 0.0714(16) Uani 1 1 d . .
H403 H 0.8812 0.2557 0.8952 0.086 Uiso 1 1 calc R U
C402 C 0.9269(6) 0.24405(15) 0.6998(4) 0.0780(17) Uani 1 1 d . .
H40C H 0.9761 0.2239 0.7243 0.117 Uiso 1 1 calc R U
H40D H 0.9687 0.2602 0.6721 0.117 Uiso 1 1 calc R U
H40E H 0.8552 0.2365 0.6525 0.117 Uiso 1 1 calc R U
C401 C 0.8803(7) 0.29808(15) 0.7665(4) 0.088(2) Uani 1 1 d . .
H40F H 0.8621 0.3064 0.821 0.133 Uiso 1 1 calc R U
H40G H 0.8154 0.3034 0.7104 0.133 Uiso 1 1 calc R U
H40H H 0.9509 0.3096 0.7633 0.133 Uiso 1 1 calc R U
C606 C 0.4092(13) 0.1677(2) 0.5304(7) 0.148(5) Uani 1 1 d . .
H606 H 0.3622 0.1483 0.504 0.178 Uiso 1 1 calc R U
C601 C 0.3792(8) 0.1891(2) 0.5877(7) 0.124(3) Uani 1 1 d . .
H601 H 0.3128 0.1837 0.6051 0.149 Uiso 1 1 calc R U
C605 C 0.5130(15) 0.1747(3) 0.5099(7) 0.155(6) Uani 1 1 d . .
H605 H 0.5371 0.1601 0.4692 0.186 Uiso 1 1 calc R U
C603 C 0.5429(9) 0.2246(2) 0.6031(7) 0.134(4) Uani 1 1 d . .
H603 H 0.5873 0.2446 0.6285 0.161 Uiso 1 1 calc R U
C604 C 0.5777(11) 0.2032(3) 0.5506(7) 0.142(4) Uani 1 1 d . .
H604 H 0.6497 0.2074 0.5405 0.17 Uiso 1 1 calc R U
C602 C 0.4393(9) 0.2175(2) 0.6210(7) 0.126(3) Uani 1 1 d . .
H602 H 0.4118 0.2331 0.6573 0.151 Uiso 1 1 calc R U
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 0 '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 0.006 '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
C5 C7 C8 112.0(3) .
C5 C7 C29 113.0(3) .
C8 C7 C29 113.0(3) .
C44 C43 C42 113.8(3) .
C5 C6 C1 124.4(3) .
C27 C26 C25 117.4(3) .
C27 C26 C28 122.2(3) .
C25 C26 C28 120.4(3) .
C3 C2 O1 116.8(3) .
C3 C2 C1 120.9(4) .
O1 C2 C1 122.4(4) .
C27 C22 C23 116.5(3) .
C27 C22 C21 122.5(3) .
C23 C22 C21 120.9(3) .
O7 C23 C24 120.9(3) .
O7 C23 C22 117.6(4) .
C24 C23 C22 121.5(4) .
C39 C38 C21 113.8(3) .
C31 C32 C33 114.5(3) .
C26 C28 C1 109.7(3) .
C26 C28 C41 113.0(3) .
C1 C28 C41 113.6(3) .
C15 C14 C12 109.9(3) .
C15 C14 C36 113.4(3) .
C12 C14 C36 113.6(3) .
C15 C20 C19 123.9(3) .
C22 C21 C19 110.4(3) .
C22 C21 C38 111.4(3) .
C19 C21 C38 113.8(3) .
C2 C3 C4 121.5(4) .
C43 C44 C45 112.6(3) .
C47 C48 C37 112.7(3) .
C12 C13 C8 123.5(3) .
C32 C31 C30 112.8(3) .
C13 C12 C11 117.7(4) .
C13 C12 C14 122.1(3) .
C11 C12 C14 120.2(3) .
C36 C37 C48 113.8(3) 3_455
C6 C5 C4 116.8(4) .
C6 C5 C7 122.0(3) .
C4 C5 C7 121.2(3) .
C22 C27 C26 123.7(3) .
C23 C24 C25 120.0(4) .
C40 C35 C34 111.8(3) 3_455
C37 C36 C14 112.3(3) 3_455
C9 C8 C13 116.8(4) .
C9 C8 C7 121.1(4) .
C13 C8 C7 122.1(3) .
C45 C46 C47 112.8(3) .
C32 C33 C34 112.4(3) .
O4 C11 C10 121.6(4) .
O4 C11 C12 118.1(4) .
C10 C11 C12 120.3(4) .
C29 C30 C31 114.0(3) .
C35 C40 C39 113.5(3) 3_455
C42 C41 C28 111.9(3) .
C20 C19 C18 116.7(3) .
C20 C19 C21 122.5(3) .
C18 C19 C21 120.8(3) .
C503 N501 C502 122.7(5) .
C503 N501 C501 120.1(5) .
C502 N501 C501 117.3(5) .
O2 C4 C3 116.6(3) .
O2 C4 C5 123.3(4) .
C3 C4 C5 120.0(4) .
O6 C18 C17 115.5(4) .
O6 C18 C19 123.7(4) .
C17 C18 C19 120.8(4) .
C35 C34 C33 113.5(3) .
C9 C10 C11 120.1(4) .
C30 C29 C7 112.9(3) .
O8 C25 C24 121.2(3) .
O8 C25 C26 118.0(3) .
C24 C25 C26 120.7(4) .
C41 C42 C43 114.5(3) .
C48 C47 C46 114.7(3) .
C46 C45 C44 114.7(3) .
C6 C1 C2 116.4(4) .
C6 C1 C28 122.3(3) .
C2 C1 C28 121.2(3) .
C38 C39 C40 113.3(3) .
O5 C16 C15 124.9(4) .
O5 C16 C17 115.0(4) .
C15 C16 C17 120.1(4) .
C18 C17 C16 120.8(4) .
C16 C15 C20 117.7(4) .
C16 C15 C14 120.5(3) .
C20 C15 C14 121.8(3) .
O3 C9 C10 121.3(4) .
O3 C9 C8 117.1(4) .
C10 C9 C8 121.6(4) .
O501 C503 N501 124.0(5) .
C203 N201 C201 122.4(5) .
C203 N201 C202 119.4(5) .
C201 N201 C202 118.2(5) .
O201 C203 N201 125.6(5) .
C303 N301 C301 124.0(4) .
C303 N301 C302 119.8(4) .
C301 N301 C302 116.2(4) .
O301 C303 N301 127.4(4) .
C103 N101 C102 121.9(4) .
C103 N101 C101 121.8(4) .
C102 N101 C101 116.2(4) .
O101 C103 N101 125.8(5) .
C403 N401 C402 120.2(4) .
C403 N401 C401 122.0(5) .
C402 N401 C401 117.6(4) .
O401 C403 N401 124.6(6) .
C601 C606 C605 118.5(10) .
C602 C601 C606 122.0(11) .
C604 C605 C606 118.0(10) .
C604 C603 C602 118.9(9) .
C603 C604 C605 121.9(12) .
C601 C602 C603 120.4(9) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C2 1.379(5) .
O7 C23 1.371(5) .
O8 C25 1.374(5) .
O4 C11 1.375(5) .
O3 C9 1.382(5) .
O2 C4 1.369(5) .
O5 C16 1.374(5) .
C7 C5 1.522(5) .
C7 C8 1.528(5) .
C7 C29 1.540(5) .
O6 C18 1.371(5) .
C43 C44 1.525(5) .
C43 C42 1.538(5) .
C6 C5 1.387(5) .
C6 C1 1.400(5) .
C26 C27 1.395(5) .
C26 C25 1.397(5) .
C26 C28 1.521(5) .
C2 C3 1.368(6) .
C2 C1 1.401(5) .
C22 C27 1.389(5) .
C22 C23 1.412(5) .
C22 C21 1.523(5) .
C23 C24 1.376(6) .
C38 C39 1.522(5) .
C38 C21 1.538(5) .
C32 C31 1.526(5) .
C32 C33 1.527(5) .
C28 C1 1.529(5) .
C28 C41 1.551(5) .
C14 C15 1.531(5) .
C14 C12 1.533(6) .
C14 C36 1.542(5) .
C20 C15 1.391(5) .
C20 C19 1.397(5) .
C21 C19 1.536(5) .
C3 C4 1.390(6) .
C44 C45 1.528(5) .
C48 C47 1.524(5) .
C48 C37 1.527(5) .
C13 C12 1.392(5) .
C13 C8 1.400(6) .
C31 C30 1.528(5) .
C12 C11 1.408(5) .
C37 C36 1.524(5) 3_455
C5 C4 1.406(5) .
C24 C25 1.393(6) .
C35 C40 1.526(5) 3_455
C35 C34 1.531(5) .
C36 C37 1.524(5) 3_455
C8 C9 1.396(6) .
C46 C45 1.524(5) .
C46 C47 1.526(5) .
C33 C34 1.534(5) .
C11 C10 1.392(6) .
C30 C29 1.519(5) .
C40 C35 1.526(5) 3_455
C40 C39 1.530(5) .
C41 C42 1.526(5) .
C19 C18 1.397(5) .
N501 C503 1.315(6) .
N501 C502 1.410(7) .
N501 C501 1.448(7) .
C18 C17 1.383(6) .
C10 C9 1.388(6) .
O501 C503 1.222(6) .
C16 C15 1.384(5) .
C16 C17 1.397(6) .
O201 C203 1.224(5) .
N201 C203 1.314(6) .
N201 C201 1.441(7) .
N201 C202 1.455(7) .
O301 C303 1.228(5) .
N301 C303 1.326(6) .
N301 C301 1.447(6) .
N301 C302 1.465(6) .
N101 C103 1.322(6) .
N101 C102 1.432(6) .
N101 C101 1.443(5) .
O101 C103 1.218(5) .
O401 C403 1.201(6) .
N401 C403 1.313(7) .
N401 C402 1.434(7) .
N401 C401 1.448(7) .
C606 C601 1.333(15) .
C606 C605 1.419(16) .
C601 C602 1.325(11) .
C605 C604 1.378(16) .
C603 C604 1.311(12) .
C603 C602 1.398(12) .
