#------------------------------------------------------------------------------
#$Date: 2017-11-08 06:38:51 +0200 (Wed, 08 Nov 2017) $
#$Revision: 202937 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/95/7229531.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_7229531
loop_
_publ_author_name
'Yamasaki, Yutaro'
'Sekiya, Ryo'
'Haino, Takeharu'
_publ_section_title
;
 Hexameric assembly of 5,17-di-substituted calix[4]arene in the solid
 state
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE01515A
_journal_year                    2017
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C56 H62 N2 O8 0.33(C2 H6 O)'
_chemical_formula_sum            'C56.67 H64 N2 O8.33'
_chemical_formula_weight         906.43
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           143
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      143
_symmetry_space_group_name_Hall  'P 3'
_symmetry_space_group_name_H-M   'P 3'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2017-10-26T17:23:43-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2017-10-26 deposited with the CCDC.
2017-10-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   21.4114(18)
_cell_length_b                   21.4114(18)
_cell_length_c                   9.7990(8)
_cell_measurement_reflns_used    9065
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      23.36
_cell_measurement_theta_min      2.20
_cell_volume                     3890.5(6)
_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 0.803
_diffrn_measured_fraction_theta_max 0.999
_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  0.0283
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            16561
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         23.389
_diffrn_reflns_theta_min         1.098
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_description       block
_exptl_crystal_F_000             1454
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.566
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details
;
 Flack x determined using 3285 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.8(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     670
_refine_ls_number_reflns         7517
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.046
_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)+(0.0940P)²+0.7506P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1246
_refine_ls_wR_factor_ref         0.1282
_reflns_Friedel_coverage         0.992
_reflns_Friedel_fraction_full    0.797
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                7005
_reflns_number_total             7517
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ce01515a2.cif
_cod_data_source_block           EtOH
_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/RSC/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 
;
_cod_original_cell_volume        3890.5(7)
_cod_database_code               7229531
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.4892(5) 0.5585(4) 0.2876(6) 0.028(3) Uani 0.395(4) 1 d G . P A 1
C2A C 0.4803(6) 0.4982(4) 0.2171(10) 0.038(4) Uani 0.395(4) 1 d G . P A 1
H2A H 0.4824 0.4607 0.2645 0.046 Uiso 0.395(4) 1 calc R U P A 1
C3A C 0.4682(6) 0.4929(4) 0.0771(10) 0.080(12) Uani 0.395(4) 1 d G . P A 1
H3A H 0.462 0.4517 0.0289 0.096 Uiso 0.395(4) 1 calc R U P A 1
C4A C 0.4650(5) 0.5479(4) 0.0077(6) 0.043(3) Uani 0.395(4) 1 d G . P A 1
H4A H 0.4567 0.5443 -0.088 0.052 Uiso 0.395(4) 1 calc R U P A 1
C5A C 0.4739(4) 0.6081(4) 0.0782(6) 0.047(3) Uani 0.395(4) 1 d G . P A 1
H5A H 0.4718 0.6457 0.0307 0.056 Uiso 0.395(4) 1 calc R U P A 1
C6A C 0.4861(5) 0.6135(3) 0.2182(6) 0.042(3) Uani 0.395(4) 1 d G . P A 1
H6A H 0.4922 0.6546 0.2664 0.05 Uiso 0.395(4) 1 calc R U P A 1
C39A C 0.5972(4) 0.8227(5) 0.2888(6) 0.028(3) Uani 0.395(4) 1 d G . P A 1
C40A C 0.6486(4) 0.8134(6) 0.2192(10) 0.032(4) Uani 0.395(4) 1 d G . P A 1
H40A H 0.688 0.8154 0.2673 0.039 Uiso 0.395(4) 1 calc R U P A 1
C41A C 0.6421(4) 0.8011(5) 0.0793(10) 0.052(10) Uani 0.395(4) 1 d G . P A 1
H41A H 0.6771 0.7947 0.0318 0.063 Uiso 0.395(4) 1 calc R U P A 1
C42A C 0.5843(5) 0.7981(4) 0.0089(6) 0.041(3) Uani 0.395(4) 1 d G . P A 1
H42A H 0.5799 0.7897 -0.0867 0.05 Uiso 0.395(4) 1 calc R U P A 1
C43A C 0.5330(4) 0.8075(4) 0.0785(6) 0.045(3) Uani 0.395(4) 1 d G . P A 1
H43A H 0.4935 0.8055 0.0304 0.054 Uiso 0.395(4) 1 calc R U P A 1
C44A C 0.5395(4) 0.8198(5) 0.2184(6) 0.044(3) Uani 0.395(4) 1 d G . P A 1
H44A H 0.5044 0.8262 0.2659 0.052 Uiso 0.395(4) 1 calc R U P A 1
C1B C 0.4586(2) 0.5317(3) 0.3037(4) 0.031(2) Uani 0.605(4) 1 d G . P A 2
C2B C 0.4982(2) 0.5184(4) 0.2071(6) 0.037(2) Uani 0.605(4) 1 d G . P A 2
H2B H 0.5429 0.5223 0.2317 0.044 Uiso 0.605(4) 1 calc R U P A 2
C3B C 0.4723(3) 0.4996(3) 0.0746(5) 0.031(4) Uani 0.605(4) 1 d G . P A 2
H3B H 0.4993 0.4905 0.0086 0.038 Uiso 0.605(4) 1 calc R U P A 2
C4B C 0.4068(3) 0.4939(3) 0.0387(4) 0.0460(18) Uani 0.605(4) 1 d G . P A 2
H4B H 0.3891 0.4809 -0.0518 0.055 Uiso 0.605(4) 1 calc R U P A 2
C5B C 0.36728(19) 0.5071(3) 0.1353(4) 0.0379(15) Uani 0.605(4) 1 d G . P A 2
H5B H 0.3225 0.5032 0.1107 0.045 Uiso 0.605(4) 1 calc R U P A 2
C6B C 0.3932(2) 0.5260(3) 0.2677(4) 0.0327(15) Uani 0.605(4) 1 d G . P A 2
H6B H 0.3661 0.535 0.3337 0.039 Uiso 0.605(4) 1 calc R U P A 2
C39B C 0.5935(3) 0.7921(2) 0.3030(4) 0.031(2) Uani 0.605(4) 1 d G . P A 2
C40B C 0.6458(3) 0.8319(2) 0.2059(6) 0.036(2) Uani 0.605(4) 1 d G . P A 2
H40B H 0.6864 0.8769 0.2301 0.043 Uiso 0.605(4) 1 calc R U P A 2
C41B C 0.6387(3) 0.8059(3) 0.0735(5) 0.038(5) Uani 0.605(4) 1 d G . P A 2
H41B H 0.6744 0.8331 0.0072 0.046 Uiso 0.605(4) 1 calc R U P A 2
C42B C 0.5792(3) 0.7401(3) 0.0382(4) 0.0437(18) Uani 0.605(4) 1 d G . P A 2
H42B H 0.5743 0.7223 -0.0523 0.052 Uiso 0.605(4) 1 calc R U P A 2
C43B C 0.5269(2) 0.70032(19) 0.1353(4) 0.0384(16) Uani 0.605(4) 1 d G . P A 2
H43B H 0.4862 0.6553 0.1112 0.046 Uiso 0.605(4) 1 calc R U P A 2
C44B C 0.5340(2) 0.7263(2) 0.2677(4) 0.0358(15) Uani 0.605(4) 1 d G . P A 2
H44B H 0.4982 0.6991 0.3341 0.043 Uiso 0.605(4) 1 calc R U P A 2
C51A C 0.2506(6) 0.0431(8) 1.1606(14) 0.0451(7) Uani 0.508(6) 1 d . . P B 3
H51A H 0.2054 -0.0037 1.1508 0.054 Uiso 0.508(6) 1 calc R U P B 3
H51B H 0.2385 0.0771 1.2058 0.054 Uiso 0.508(6) 1 calc R U P B 3
C52A C 0.3024(5) 0.0334(5) 1.2483(9) 0.0451(7) Uani 0.508(6) 1 d . . P B 3
H52A H 0.3512 0.0763 1.2405 0.054 Uiso 0.508(6) 1 calc R U P B 3
H52B H 0.305 -0.0093 1.217 0.054 Uiso 0.508(6) 1 calc R U P B 3
C53A C 0.2774(5) 0.0229(5) 1.3982(9) 0.0451(7) Uani 0.508(6) 1 d . . P B 3
H53A H 0.2682 0.0617 1.4248 0.068 Uiso 0.508(6) 1 calc R U P B 3
H53B H 0.315 0.0241 1.4568 0.068 Uiso 0.508(6) 1 calc R U P B 3
H53C H 0.233 -0.0237 1.4082 0.068 Uiso 0.508(6) 1 calc R U P B 3
C51B C 0.2658(6) 0.0413(8) 1.1611(15) 0.0451(7) Uani 0.492(6) 1 d . . P B 4
H51C H 0.2843 0.0074 1.1708 0.054 Uiso 0.492(6) 1 calc R U P B 4
H51D H 0.213 0.014 1.1763 0.054 Uiso 0.492(6) 1 calc R U P B 4
C52B C 0.3005(5) 0.0997(5) 1.2668(9) 0.0451(7) Uani 0.492(6) 1 d . . P B 4
H52C H 0.2834 0.1346 1.2548 0.054 Uiso 0.492(6) 1 calc R U P B 4
H52D H 0.3534 0.1259 1.2536 0.054 Uiso 0.492(6) 1 calc R U P B 4
C53B C 0.2828(5) 0.0687(5) 1.4115(10) 0.0451(7) Uani 0.492(6) 1 d . . P B 4
H53D H 0.2304 0.0418 1.424 0.068 Uiso 0.492(6) 1 calc R U P B 4
H53E H 0.3044 0.1082 1.4779 0.068 Uiso 0.492(6) 1 calc R U P B 4
H53F H 0.3022 0.0364 1.4253 0.068 Uiso 0.492(6) 1 calc R U P B 4
C54A C 0.4159(6) 0.2904(8) 1.1596(14) 0.0451(7) Uani 0.511(6) 1 d . . P C 5
H54A H 0.4609 0.3373 1.1491 0.054 Uiso 0.511(6) 1 calc R U P C 5
H54B H 0.4283 0.2568 1.205 0.054 Uiso 0.511(6) 1 calc R U P C 5
C55A C 0.3646(5) 0.3003(5) 1.2478(9) 0.0451(7) Uani 0.511(6) 1 d . . P C 5
H55A H 0.3157 0.2575 1.2399 0.054 Uiso 0.511(6) 1 calc R U P C 5
H55B H 0.3621 0.343 1.2165 0.054 Uiso 0.511(6) 1 calc R U P C 5
C56A C 0.3890(5) 0.3107(5) 1.3975(9) 0.0451(7) Uani 0.511(6) 1 d . . P C 5
H56A H 0.3863 0.2663 1.4314 0.068 Uiso 0.511(6) 1 calc R U P C 5
H56B H 0.3575 0.3217 1.4524 0.068 Uiso 0.511(6) 1 calc R U P C 5
H56C H 0.4388 0.3506 1.4042 0.068 Uiso 0.511(6) 1 calc R U P C 5
C54B C 0.4000(6) 0.2918(8) 1.1617(14) 0.0451(7) Uani 0.489(6) 1 d . . P C 6
H54C H 0.3804 0.3248 1.1713 0.054 Uiso 0.489(6) 1 calc R U P C 6
H54D H 0.4527 0.3201 1.1776 0.054 Uiso 0.489(6) 1 calc R U P C 6
C55B C 0.3659(5) 0.2330(5) 1.2663(9) 0.0451(7) Uani 0.489(6) 1 d . . P C 6
H55C H 0.3837 0.1986 1.2542 0.054 Uiso 0.489(6) 1 calc R U P C 6
H55D H 0.3129 0.2063 1.2538 0.054 Uiso 0.489(6) 1 calc R U P C 6
C56B C 0.3841(6) 0.2648(6) 1.4094(10) 0.0451(7) Uani 0.489(6) 1 d . . P C 6
H56D H 0.4366 0.2942 1.4193 0.068 Uiso 0.489(6) 1 calc R U P C 6
H56E H 0.3652 0.2257 1.4767 0.068 Uiso 0.489(6) 1 calc R U P C 6
H56F H 0.3622 0.295 1.4244 0.068 Uiso 0.489(6) 1 calc R U P C 6
O101 O 0.3333 0.6667 0.276(3) 0.215(7) Uiso 1 3 d S . P . .
C90 C 0.3333 0.6667 0.411(4) 0.208(10) Uiso 1 3 d S . P . .
C91 C 0.3841(16) 0.6600(17) 0.496(3) 0.121(9) Uiso 0.3333 1 d . . P . .
H38 H 0.556(2) 0.814(2) 0.480(4) 0.023(9) Uiso 1 1 d . . . . .
H7 H 0.479(2) 0.589(2) 0.481(4) 0.034(11) Uiso 1 1 d . . . . .
C7 C 0.4929(3) 0.5573(3) 0.4462(5) 0.0473(11) Uani 1 1 d . . . . .
C8 C 0.4497(3) 0.4920(3) 0.5360(6) 0.0597(14) Uani 1 1 d . . . . .
C9 C 0.4111(2) 0.31498(19) 0.9252(4) 0.0334(9) Uani 1 1 d . . . . .
C10 C 0.4810(2) 0.34319(19) 0.8739(4) 0.0317(8) Uani 1 1 d . . . . .
C11 C 0.5046(2) 0.3966(2) 0.7740(4) 0.0341(9) Uani 1 1 d . . . . .
H11 H 0.5524 0.4173 0.7398 0.041 Uiso 1 1 calc R U . . .
C12 C 0.4591(2) 0.4198(2) 0.7240(4) 0.0393(10) Uani 1 1 d . . . . .
C13 C 0.3887(2) 0.3888(2) 0.7719(5) 0.0405(10) Uani 1 1 d . . . . .
H13 H 0.3574 0.4041 0.7359 0.049 Uiso 1 1 calc R U . . .
C14 C 0.3637(2) 0.3357(2) 0.8717(5) 0.0386(10) Uani 1 1 d . . . . .
C15 C 0.2856(2) 0.2986(2) 0.9183(5) 0.0387(9) Uani 1 1 d . . . . .
H15A H 0.2833 0.2898 1.0179 0.046 Uiso 1 1 calc R U . . .
H15B H 0.2653 0.3304 0.9002 0.046 Uiso 1 1 calc R U . . .
C16 C 0.20415(19) 0.1617(2) 0.9119(3) 0.0261(8) Uani 1 1 d . . . . .
C17 C 0.24119(19) 0.2275(2) 0.8442(4) 0.0294(8) Uani 1 1 d . . . . .
C18 C 0.2408(2) 0.2266(2) 0.7016(4) 0.0355(9) Uani 1 1 d . . . . .
H18 H 0.2666 0.2707 0.653 0.043 Uiso 1 1 calc R U . . .
C19 C 0.2037(2) 0.1627(2) 0.6299(4) 0.0368(10) Uani 1 1 d . . . . .
H19 H 0.202 0.1634 0.5331 0.044 Uiso 1 1 calc R U . . .
C20 C 0.1690(2) 0.0976(2) 0.6993(4) 0.0326(9) Uani 1 1 d . . . . .
H20 H 0.1444 0.0537 0.6496 0.039 Uiso 1 1 calc R U . . .
C21 C 0.16998(19) 0.0960(2) 0.8424(4) 0.0263(8) Uani 1 1 d . . . . .
C22 C 0.1401(2) 0.0233(2) 0.9137(4) 0.0305(8) Uani 1 1 d . . . . .
H22A H 0.1416 0.0299 1.0139 0.037 Uiso 1 1 calc R U . . .
H22B H 0.0893 -0.0089 0.8863 0.037 Uiso 1 1 calc R U . . .
C23 C 0.2556(2) 0.0186(2) 0.9254(4) 0.0334(9) Uani 1 1 d . . . . .
C24 C 0.3031(2) -0.0023(2) 0.8719(5) 0.0378(9) Uani 1 1 d . . . . .
C25 C 0.2777(2) -0.0556(2) 0.7716(5) 0.0406(10) Uani 1 1 d . . . . .
H25 H 0.309 -0.071 0.7352 0.049 Uiso 1 1 calc R U . . .
C26 C 0.2077(2) -0.0863(2) 0.7244(4) 0.0384(9) Uani 1 1 d . . . . .
C27 C 0.1621(2) -0.0633(2) 0.7741(4) 0.0345(9) Uani 1 1 d . . . . .
H27 H 0.1143 -0.0843 0.7399 0.041 Uiso 1 1 calc R U . . .
C28 C 0.1855(2) -0.00975(19) 0.8737(4) 0.0316(8) Uani 1 1 d . . . . .
C29 C 0.3808(2) 0.0346(2) 0.9184(5) 0.0392(9) Uani 1 1 d . . . . .
H29A H 0.4011 0.0028 0.9004 0.047 Uiso 1 1 calc R U . . .
H29B H 0.3831 0.0434 1.018 0.047 Uiso 1 1 calc R U . . .
C30 C 0.46254(19) 0.1718(2) 0.9120(3) 0.0262(8) Uani 1 1 d . . . . .
C31 C 0.49648(18) 0.23697(19) 0.8422(3) 0.0254(8) Uani 1 1 d . . . . .
C32 C 0.4976(2) 0.2357(2) 0.6995(4) 0.0326(9) Uani 1 1 d . . . . .
H32 H 0.5224 0.2796 0.65 0.039 Uiso 1 1 calc R U . . .
C33 C 0.4628(2) 0.1706(2) 0.6301(4) 0.0367(9) Uani 1 1 d . . . . .
H33 H 0.4643 0.17 0.5332 0.044 Uiso 1 1 calc R U . . .
C34 C 0.4259(2) 0.1064(2) 0.7015(4) 0.0351(9) Uani 1 1 d . . . . .
H34 H 0.4006 0.0622 0.653 0.042 Uiso 1 1 calc R U . . .
C35 C 0.42533(19) 0.1059(2) 0.8440(4) 0.0295(8) Uani 1 1 d . . . . .
C36 C 0.5266(2) 0.3101(2) 0.9136(4) 0.0307(8) Uani 1 1 d . . . . .
H36A H 0.5252 0.3035 1.0138 0.037 Uiso 1 1 calc R U . . .
H36B H 0.5773 0.3423 0.8859 0.037 Uiso 1 1 calc R U . . .
C37 C 0.6246(3) 0.7833(3) 0.5359(6) 0.0588(13) Uani 1 1 d . . . . .
C38 C 0.6023(2) 0.8265(3) 0.4467(5) 0.0484(12) Uani 1 1 d . . . . .
C45 C 0.52824(19) 0.1799(2) 1.1119(4) 0.0302(8) Uani 1 1 d . . . . .
H45A H 0.5704 0.2247 1.0778 0.036 Uiso 1 1 calc R U . . .
H45B H 0.5341 0.1385 1.0853 0.036 Uiso 1 1 calc R U . . .
C46 C 0.5233(2) 0.1830(2) 1.2655(4) 0.0353(9) Uani 1 1 d . . . . .
H46A H 0.4819 0.1372 1.2983 0.042 Uiso 1 1 calc R U . . .
H46B H 0.5141 0.2225 1.2901 0.042 Uiso 1 1 calc R U . . .
C47 C 0.5912(3) 0.1951(3) 1.3364(5) 0.0579(13) Uani 1 1 d . . . . .
H47A H 0.5998 0.1553 1.3147 0.087 Uiso 1 1 calc R U . . .
H47B H 0.5857 0.1971 1.4353 0.087 Uiso 1 1 calc R U . . .
H47C H 0.6323 0.2406 1.3051 0.087 Uiso 1 1 calc R U . . .
C48 C 0.13821(19) 0.1534(2) 1.1117(4) 0.0307(8) Uani 1 1 d . . . . .
H48A H 0.0961 0.1085 1.0778 0.037 Uiso 1 1 calc R U . . .
H48B H 0.1322 0.1947 1.085 0.037 Uiso 1 1 calc R U . . .
C49 C 0.1436(2) 0.1505(2) 1.2660(4) 0.0348(9) Uani 1 1 d . . . . .
H49A H 0.153 0.1111 1.2906 0.042 Uiso 1 1 calc R U . . .
H49B H 0.1849 0.1964 1.2985 0.042 Uiso 1 1 calc R U . . .
C50 C 0.0755(3) 0.1382(3) 1.3369(5) 0.0579(13) Uani 1 1 d . . . . .
H50A H 0.0663 0.1775 1.3139 0.087 Uiso 1 1 calc R U . . .
H50B H 0.0814 0.1371 1.4359 0.087 Uiso 1 1 calc R U . . .
H50C H 0.0347 0.0922 1.3069 0.087 Uiso 1 1 calc R U . . .
N1 N 0.4872(2) 0.47615(18) 0.6235(4) 0.0424(9) Uani 1 1 d . . . . .
H1 H 0.5345 0.5032 0.6194 0.051 Uiso 1 1 calc R U . . .
N2 N 0.1796(2) -0.14283(18) 0.6234(4) 0.0413(8) Uani 1 1 d . . . . .
H2 H 0.1324 -0.1699 0.6195 0.05 Uiso 1 1 calc R U . . .
O1 O 0.56758(19) 0.58332(19) 0.4634(3) 0.0580(9) Uani 1 1 d . . . . .
H1A H 0.5903 0.6285 0.4568 0.087 Uiso 1 1 calc R U . . .
O2 O 0.3824(3) 0.4590(3) 0.5290(6) 0.117(2) Uani 1 1 d . . . . .
O3 O 0.5897(3) 0.7158(3) 0.5300(6) 0.116(2) Uani 1 1 d . . . . .
O4 O 0.65095(17) 0.90075(19) 0.4633(4) 0.0571(9) Uani 1 1 d . . . . .
H4 H 0.6281 0.9232 0.4646 0.086 Uiso 1 1 calc R U . . .
O5 O 0.46330(13) 0.17212(14) 1.0549(2) 0.0310(6) Uani 1 1 d . . . . .
O6 O 0.20331(13) 0.16129(14) 1.0550(2) 0.0310(6) Uani 1 1 d . . . . .
O7 O 0.28042(14) 0.07084(14) 1.0251(3) 0.0348(6) Uani 1 1 d . . . . .
O8 O 0.38629(14) 0.26241(14) 1.0253(3) 0.0347(6) Uani 1 1 d . . . . .
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
_geom_angle_site_symmetry_3
C2A C1A C6A 120 . .
C2A C1A C7 117.7(5) . .
C6A C1A C7 121.8(5) . .
C1A C2A C3A 120 . .
C2A C3A C4A 120 . .
C5A C4A C3A 120 . .
C6A C5A C4A 120 . .
C5A C6A C1A 120 . .
C40A C39A C44A 120 . .
C40A C39A C38 117.2(5) . .
C44A C39A C38 122.3(5) . .
C41A C40A C39A 120 . .
C42A C41A C40A 120 . .
C41A C42A C43A 120 . .
C44A C43A C42A 120 . .
C43A C44A C39A 120 . .
C2B C1B C6B 120 . .
C2B C1B C7 117.3(3) . .
C6B C1B C7 122.6(3) . .
C3B C2B C1B 120 . .
C2B C3B C4B 120 . .
C5B C4B C3B 120 . .
C4B C5B C6B 120 . .
C5B C6B C1B 120 . .
C40B C39B C44B 120 . .
C40B C39B C38 117.4(3) . .
C44B C39B C38 122.5(3) . .
C41B C40B C39B 120 . .
C42B C41B C40B 120 . .
C41B C42B C43B 120 . .
C44B C43B C42B 120 . .
C43B C44B C39B 120 . .
O7 C51A C52A 111.9(8) . .
C51A C52A C53A 109.8(8) . .
O7 C51B C52B 111.3(10) . .
C51B C52B C53B 111.4(9) . .
O8 C54A C55A 112.5(8) . .
C54A C55A C56A 110.5(8) . .
O8 C54B C55B 111.0(10) . .
C54B C55B C56B 110.2(9) . .
O101 C90 C91 125.5(18) . .
O101 C90 C91 125.5(18) . 3_565
C91 C90 C91 90(2) . 3_565
O101 C90 C91 125.5(18) . 2_665
C91 C90 C91 90(2) . 2_665
C91 C90 C91 90(2) 3_565 2_665
C90 C91 C91 45.1(13) . 3_565
C90 C91 C91 45.1(12) . 2_665
C91 C91 C91 59.998(5) 3_565 2_665
O1 C7 C8 110.0(4) . .
O1 C7 C1B 119.3(4) . .
C8 C7 C1B 103.6(4) . .
O1 C7 C1A 99.7(5) . .
C8 C7 C1A 125.7(5) . .
O2 C8 N1 124.4(5) . .
O2 C8 C7 119.2(4) . .
N1 C8 C7 116.3(5) . .
O8 C9 C14 118.7(3) . .
O8 C9 C10 120.0(3) . .
C14 C9 C10 121.2(4) . .
C11 C10 C9 118.6(3) . .
C11 C10 C36 120.7(3) . .
C9 C10 C36 120.4(3) . .
C12 C11 C10 120.7(4) . .
C11 C12 C13 119.9(4) . .
C11 C12 N1 117.9(4) . .
C13 C12 N1 122.2(4) . .
C14 C13 C12 120.8(4) . .
C13 C14 C9 118.7(4) . .
C13 C14 C15 120.9(4) . .
C9 C14 C15 120.4(4) . .
C17 C15 C14 110.7(3) . .
C17 C16 C21 122.3(3) . .
C17 C16 O6 118.9(3) . .
C21 C16 O6 118.8(3) . .
C16 C17 C18 117.8(3) . .
C16 C17 C15 122.8(3) . .
C18 C17 C15 119.3(3) . .
C19 C18 C17 121.2(4) . .
C18 C19 C20 120.0(3) . .
C19 C20 C21 120.5(3) . .
C16 C21 C20 118.0(3) . .
C16 C21 C22 123.1(3) . .
C20 C21 C22 118.7(3) . .
C28 C22 C21 108.6(3) . .
O7 C23 C24 118.5(3) . .
O7 C23 C28 120.2(3) . .
C24 C23 C28 121.2(4) . .
C25 C24 C23 118.5(4) . .
C25 C24 C29 121.2(4) . .
C23 C24 C29 120.3(4) . .
C26 C25 C24 120.8(4) . .
C25 C26 C27 120.3(4) . .
C25 C26 N2 121.9(4) . .
C27 C26 N2 117.9(4) . .
C26 C27 C28 120.8(4) . .
C27 C28 C23 118.3(3) . .
C27 C28 C22 121.1(3) . .
C23 C28 C22 120.2(3) . .
C24 C29 C35 110.7(3) . .
C31 C30 C35 121.9(3) . .
C31 C30 O5 119.2(3) . .
C35 C30 O5 118.8(3) . .
C30 C31 C32 118.6(3) . .
C30 C31 C36 122.9(3) . .
C32 C31 C36 118.3(3) . .
C33 C32 C31 120.3(3) . .
C34 C33 C32 120.2(3) . .
C33 C34 C35 120.8(4) . .
C30 C35 C34 118.1(3) . .
C30 C35 C29 122.7(3) . .
C34 C35 C29 119.1(3) . .
C10 C36 C31 108.7(3) . .
O3 C37 N2 124.0(5) . 3_665
O3 C37 C38 119.3(4) . .
N2 C37 C38 116.4(4) 3_665 .
O4 C38 C37 110.0(4) . .
O4 C38 C39A 99.6(5) . .
C37 C38 C39A 125.4(5) . .
O4 C38 C39B 119.0(4) . .
C37 C38 C39B 103.5(4) . .
O5 C45 C46 108.0(3) . .
C45 C46 C47 112.4(3) . .
O6 C48 C49 107.6(3) . .
C50 C49 C48 112.2(3) . .
C8 N1 C12 127.1(4) . .
C37 N2 C26 127.5(4) 2_655 .
C30 O5 C45 113.5(2) . .
C16 O6 C48 113.4(2) . .
C23 O7 C51B 112.9(7) . .
C23 O7 C51A 113.7(6) . .
C9 O8 C54B 113.0(6) . .
C9 O8 C54A 113.3(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1A C2A 1.39 .
C1A C6A 1.39 .
C1A C7 1.557(7) .
C2A C3A 1.39 .
C3A C4A 1.39 .
C4A C5A 1.39 .
C5A C6A 1.39 .
C39A C40A 1.39 .
C39A C44A 1.39 .
C39A C38 1.551(7) .
C40A C41A 1.39 .
C41A C42A 1.39 .
C42A C43A 1.39 .
C43A C44A 1.39 .
C1B C2B 1.39 .
C1B C6B 1.39 .
C1B C7 1.545(6) .
C2B C3B 1.39 .
C3B C4B 1.39 .
C4B C5B 1.39 .
C5B C6B 1.39 .
C39B C40B 1.39 .
C39B C44B 1.39 .
C39B C38 1.556(6) .
C40B C41B 1.39 .
C41B C42B 1.39 .
C42B C43B 1.39 .
C43B C44B 1.39 .
C51A O7 1.464(14) .
C51A C52A 1.499(15) .
C52A C53A 1.540(13) .
C51B O7 1.440(14) .
C51B C52B 1.503(18) .
C52B C53B 1.531(13) .
C54A O8 1.453(14) .
C54A C55A 1.495(15) .
C55A C56A 1.536(12) .
C54B O8 1.444(14) .
C54B C55B 1.501(18) .
C55B C56B 1.522(13) .
O101 C90 1.32(3) .
C90 C91 1.43(3) .
C90 C91 1.43(3) 3_565
C90 C91 1.43(3) 2_665
C91 C91 2.02(5) 3_565
C91 C91 2.02(5) 2_665
C7 O1 1.416(6) .
C7 C8 1.514(7) .
C8 O2 1.251(7) .
C8 N1 1.329(6) .
C9 O8 1.383(5) .
C9 C14 1.397(6) .
C9 C10 1.398(6) .
C10 C11 1.394(6) .
C10 C36 1.516(5) .
C11 C12 1.386(6) .
C12 C13 1.389(6) .
C12 N1 1.436(6) .
C13 C14 1.388(6) .
C14 C15 1.520(6) .
C15 C17 1.518(5) .
C16 C17 1.391(5) .
C16 C21 1.397(5) .
C16 O6 1.402(4) .
C17 C18 1.398(5) .
C18 C19 1.382(6) .
C19 C20 1.386(6) .
C20 C21 1.402(5) .
C21 C22 1.525(5) .
C22 C28 1.512(5) .
C23 O7 1.376(5) .
C23 C24 1.402(6) .
C23 C28 1.403(6) .
C24 C25 1.394(6) .
C24 C29 1.512(6) .
C25 C26 1.381(6) .
C26 C27 1.383(6) .
C26 N2 1.441(5) .
C27 C28 1.395(6) .
C29 C35 1.522(5) .
C30 C31 1.389(5) .
C30 C35 1.395(5) .
C30 O5 1.400(4) .
C31 C32 1.399(5) .
C31 C36 1.532(5) .
C32 C33 1.386(6) .
C33 C34 1.385(6) .
C34 C35 1.396(5) .
C37 O3 1.253(7) .
C37 N2 1.323(6) 3_665
C37 C38 1.514(7) .
C38 O4 1.408(6) .
C45 O5 1.429(4) .
C45 C46 1.513(5) .
C46 C47 1.514(6) .
C48 O6 1.430(4) .
C48 C49 1.520(5) .
C49 C50 1.516(6) .
N2 C37 1.323(6) 2_655
