#------------------------------------------------------------------------------
#$Date: 2017-11-08 06:38:51 +0200 (Wed, 08 Nov 2017) $
#$Revision: 202937 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/95/7229530.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_7229530
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 N)'
_chemical_formula_sum            'C56.67 H63 N2.33 O8'
_chemical_formula_weight         904.76
_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             2017-08-07T18:30:54-00:00
_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                   21.4358(15)
_cell_length_b                   21.4358(15)
_cell_length_c                   9.7080(7)
_cell_measurement_reflns_used    8496
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      23.72
_cell_measurement_theta_min      2.37
_cell_volume                     3863.1(5)
_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 0.835
_diffrn_measured_fraction_theta_max 1
_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  0.0245
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            17120
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         23.729
_diffrn_reflns_theta_min         1.097
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_description       block
_exptl_crystal_F_000             1450
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.224
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.034
_refine_ls_abs_structure_details
;
 Flack x determined using 2800 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   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     676
_refine_ls_number_reflns         7148
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0363
_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)+(0.1536P)²+3.1283P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.0968
_reflns_Friedel_coverage         0.824
_reflns_Friedel_fraction_full    0.689
_reflns_Friedel_fraction_max     0.824
_reflns_number_gt                6611
_reflns_number_total             7148
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ce01515a2.cif
_cod_data_source_block           CH3CN
_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        3863.1(6)
_cod_database_code               7229530
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
N101 N 0.3333 0.6667 0.8861(15) 0.142(4) Uiso 1 3 d S . P . .
C102 C 0.3333 0.6667 0.7654(14) 0.101(3) Uiso 1 3 d S . P . .
C101 C 0.3333 0.6667 0.6282(15) 0.120(4) Uiso 1 3 d S . P . .
H7 H 0.551(2) 0.736(2) 0.410(3) 0.039(9) Uiso 1 1 d . . . . .
H15 H 0.4021(19) 0.5173(18) 0.409(3) 0.035(9) Uiso 1 1 d . . . . .
C1A C 0.5960(2) 0.7749(2) 0.5993(3) 0.0272(15) Uani 0.632(3) 1 d G . P A 1
C2A C 0.53818(19) 0.72057(18) 0.6709(3) 0.0363(13) Uani 0.632(3) 1 d G . P A 1
H2A H 0.5026 0.6793 0.6232 0.044 Uiso 0.632(3) 1 calc R U P A 1
C3A C 0.53232(19) 0.72659(18) 0.8122(3) 0.0406(14) Uani 0.632(3) 1 d G . P A 1
H3A H 0.4928 0.6895 0.8612 0.049 Uiso 0.632(3) 1 calc R U P A 1
C4A C 0.5843(2) 0.7869(2) 0.8820(3) 0.0375(13) Uani 0.632(3) 1 d G . P A 1
H4A H 0.5803 0.791 0.9786 0.045 Uiso 0.632(3) 1 calc R U P A 1
C5A C 0.6422(2) 0.8412(2) 0.8104(5) 0.047(4) Uani 0.632(3) 1 d G . P A 1
H5A H 0.6777 0.8824 0.8581 0.056 Uiso 0.632(3) 1 calc R U P A 1
C6A C 0.6480(2) 0.8352(2) 0.6691(5) 0.034(2) Uani 0.632(3) 1 d G . P A 1
H6A H 0.6876 0.8723 0.6202 0.041 Uiso 0.632(3) 1 calc R U P A 1
C9A C 0.4415(2) 0.5121(2) 0.5990(3) 0.0275(15) Uani 0.632(3) 1 d G . P A 1
C10A C 0.38718(17) 0.5155(2) 0.6707(3) 0.0353(12) Uani 0.632(3) 1 d G . P A 1
H10A H 0.3459 0.5097 0.6231 0.042 Uiso 0.632(3) 1 calc R U P A 1
C11A C 0.39327(18) 0.5274(2) 0.8121(3) 0.0420(14) Uani 0.632(3) 1 d G . P A 1
H11A H 0.3561 0.5298 0.8611 0.05 Uiso 0.632(3) 1 calc R U P A 1
C12A C 0.4537(2) 0.5359(2) 0.8817(3) 0.0362(13) Uani 0.632(3) 1 d G . P A 1
H12A H 0.4579 0.5441 0.9783 0.043 Uiso 0.632(3) 1 calc R U P A 1
C13A C 0.5080(2) 0.5325(3) 0.8100(5) 0.046(4) Uani 0.632(3) 1 d G . P A 1
H13A H 0.5493 0.5383 0.8576 0.055 Uiso 0.632(3) 1 calc R U P A 1
C14A C 0.5019(2) 0.5206(3) 0.6686(5) 0.033(2) Uani 0.632(3) 1 d G . P A 1
H14A H 0.5391 0.5182 0.6196 0.039 Uiso 0.632(3) 1 calc R U P A 1
C1B C 0.5911(4) 0.8005(4) 0.5804(6) 0.031(3) Uani 0.368(3) 1 d G . P A 2
C2B C 0.5316(3) 0.8065(4) 0.6175(5) 0.031(2) Uani 0.368(3) 1 d G . P A 2
H2B H 0.4956 0.7979 0.5512 0.037 Uiso 0.368(3) 1 calc R U P A 2
C3B C 0.5249(3) 0.8251(4) 0.7517(6) 0.039(2) Uani 0.368(3) 1 d G . P A 2
H3B H 0.4843 0.8292 0.7771 0.047 Uiso 0.368(3) 1 calc R U P A 2
C4B C 0.5776(4) 0.8376(4) 0.8487(5) 0.039(2) Uani 0.368(3) 1 d G . P A 2
H4B H 0.5731 0.8503 0.9404 0.047 Uiso 0.368(3) 1 calc R U P A 2
C5B C 0.6371(3) 0.8317(5) 0.8116(7) 0.028(6) Uani 0.368(3) 1 d G . P A 2
H5B H 0.6731 0.8403 0.8779 0.033 Uiso 0.368(3) 1 calc R U P A 2
C6B C 0.6438(4) 0.8131(5) 0.6774(8) 0.029(3) Uani 0.368(3) 1 d G . P A 2
H6B H 0.6844 0.809 0.652 0.035 Uiso 0.368(3) 1 calc R U P A 2
C9B C 0.4673(4) 0.5426(3) 0.5815(6) 0.029(3) Uani 0.368(3) 1 d G . P A 2
C10B C 0.4796(5) 0.5025(3) 0.6789(8) 0.029(3) Uani 0.368(3) 1 d G . P A 2
H10B H 0.4753 0.4576 0.6539 0.035 Uiso 0.368(3) 1 calc R U P A 2
C11B C 0.4982(5) 0.5279(4) 0.8129(7) 0.027(6) Uani 0.368(3) 1 d G . P A 2
H11B H 0.5066 0.5005 0.8795 0.033 Uiso 0.368(3) 1 calc R U P A 2
C12B C 0.5045(4) 0.5935(4) 0.8495(5) 0.039(2) Uani 0.368(3) 1 d G . P A 2
H12B H 0.5172 0.6109 0.9411 0.046 Uiso 0.368(3) 1 calc R U P A 2
C13B C 0.4922(3) 0.6337(3) 0.7521(6) 0.036(2) Uani 0.368(3) 1 d G . P A 2
H13B H 0.4966 0.6785 0.7771 0.044 Uiso 0.368(3) 1 calc R U P A 2
C14B C 0.4736(4) 0.6082(3) 0.6181(5) 0.030(2) Uani 0.368(3) 1 d G . P A 2
H14B H 0.4652 0.6357 0.5515 0.036 Uiso 0.368(3) 1 calc R U P A 2
C51A C 0.8930(5) 1.2910(6) -0.2730(11) 0.0420(9) Uani 0.512(5) 1 d . . P B 3
H51A H 0.846 1.2639 -0.3205 0.05 Uiso 0.512(5) 1 calc R U P B 3
H51B H 0.9008 1.3403 -0.2611 0.05 Uiso 0.512(5) 1 calc R U P B 3
C52A C 0.9345(4) 1.2986(4) -0.3598(7) 0.0420(9) Uani 0.512(5) 1 d . . P B 3
H52A H 0.9426 1.257 -0.3545 0.05 Uiso 0.512(5) 1 calc R U P B 3
H52B H 0.9808 1.3421 -0.3366 0.05 Uiso 0.512(5) 1 calc R U P B 3
C53A C 0.9172(6) 1.3058(6) -0.5117(9) 0.059(2) Uani 0.512(5) 1 d . . P B 3
H53A H 0.9566 1.3111 -0.5708 0.089 Uiso 0.512(5) 1 calc R U P B 3
H53B H 0.9117 1.3483 -0.5216 0.089 Uiso 0.512(5) 1 calc R U P B 3
H53C H 0.8723 1.2627 -0.5389 0.089 Uiso 0.512(5) 1 calc R U P B 3
C51B C 0.8728(5) 1.2903(6) -0.2664(12) 0.0420(9) Uani 0.488(5) 1 d . . P B 4
H51C H 0.9162 1.3379 -0.282 0.05 Uiso 0.488(5) 1 calc R U P B 4
H51D H 0.8298 1.2959 -0.2711 0.05 Uiso 0.488(5) 1 calc R U P B 4
C52B C 0.8680(4) 1.2343(4) -0.3792(8) 0.0420(9) Uani 0.488(5) 1 d . . P B 4
H52C H 0.9042 1.2199 -0.3585 0.05 Uiso 0.488(5) 1 calc R U P B 4
H52D H 0.8197 1.1906 -0.3751 0.05 Uiso 0.488(5) 1 calc R U P B 4
C53B C 0.8807(5) 1.2657(5) -0.5220(9) 0.0420(9) Uani 0.488(5) 1 d . . P B 4
H53D H 0.8776 1.23 -0.5888 0.063 Uiso 0.488(5) 1 calc R U P B 4
H53E H 0.9287 1.3086 -0.5267 0.063 Uiso 0.488(5) 1 calc R U P B 4
H53F H 0.8442 1.279 -0.5436 0.063 Uiso 0.488(5) 1 calc R U P B 4
C54A C 0.7931(5) 1.0436(6) -0.2664(11) 0.0435(8) Uani 0.503(5) 1 d . . P C 5
H54A H 0.7493 0.9963 -0.2822 0.052 Uiso 0.503(5) 1 calc R U P C 5
H54B H 0.8357 1.0372 -0.2716 0.052 Uiso 0.503(5) 1 calc R U P C 5
C55A C 0.7988(4) 1.0997(4) -0.3790(7) 0.0435(8) Uani 0.503(5) 1 d . . P C 5
H55A H 0.7628 1.1146 -0.359 0.052 Uiso 0.503(5) 1 calc R U P C 5
H55B H 0.8473 1.1432 -0.3749 0.052 Uiso 0.503(5) 1 calc R U P C 5
C56A C 0.7857(4) 1.0670(5) -0.5235(8) 0.0435(8) Uani 0.503(5) 1 d . . P C 5
H56A H 0.7892 1.1025 -0.5912 0.065 Uiso 0.503(5) 1 calc R U P C 5
H56B H 0.7376 1.0242 -0.5277 0.065 Uiso 0.503(5) 1 calc R U P C 5
H56C H 0.822 1.0532 -0.544 0.065 Uiso 0.503(5) 1 calc R U P C 5
C54B C 0.7733(5) 1.0419(6) -0.2738(12) 0.0435(8) Uani 0.497(5) 1 d . . P C 6
H54C H 0.8205 1.0686 -0.3211 0.052 Uiso 0.497(5) 1 calc R U P C 6
H54D H 0.765 0.9924 -0.2617 0.052 Uiso 0.497(5) 1 calc R U P C 6
C55B C 0.7327(4) 1.0348(4) -0.3596(8) 0.0435(8) Uani 0.497(5) 1 d . . P C 6
H55C H 0.7253 1.0768 -0.3545 0.052 Uiso 0.497(5) 1 calc R U P C 6
H55D H 0.6861 0.9918 -0.336 0.052 Uiso 0.497(5) 1 calc R U P C 6
C56B C 0.7492(4) 1.0269(5) -0.5116(8) 0.0435(8) Uani 0.497(5) 1 d . . P C 6
H56D H 0.7099 1.0222 -0.5702 0.065 Uiso 0.497(5) 1 calc R U P C 6
H56E H 0.7538 0.9839 -0.5215 0.065 Uiso 0.497(5) 1 calc R U P C 6
H56F H 0.7943 1.0695 -0.5394 0.065 Uiso 0.497(5) 1 calc R U P C 6
C7 C 0.60143(19) 0.7710(2) 0.4421(4) 0.0445(9) Uani 1 1 d . . . . .
C8 C 0.6240(2) 0.8378(2) 0.3556(4) 0.0535(11) Uani 1 1 d . . . . .
C15 C 0.4378(2) 0.5029(2) 0.4422(4) 0.0440(9) Uani 1 1 d . . . . .
C16 C 1.0428(2) 1.4957(2) 0.3553(4) 0.0532(11) Uani 1 1 d . . . . .
C17 C 0.76221(17) 1.01861(16) -0.0345(3) 0.0320(7) Uani 1 1 d . . . . .
C18 C 0.69414(17) 0.99699(16) 0.0192(4) 0.0351(8) Uani 1 1 d . . . . .
C19 C 0.66583(18) 0.94342(18) 0.1185(4) 0.0389(8) Uani 1 1 d . . . . .
H19 H 0.6192 0.9281 0.1547 0.047 Uiso 1 1 calc R U . . .
C20 C 0.70466(17) 0.91195(16) 0.1658(4) 0.0350(8) Uani 1 1 d . . . . .
C21 C 0.77422(17) 0.93588(17) 0.1159(3) 0.0324(7) Uani 1 1 d . . . . .
H21 H 0.8014 0.9152 0.1498 0.039 Uiso 1 1 calc R U . . .
C22 C 0.80386(16) 0.99020(16) 0.0162(3) 0.0288(7) Uani 1 1 d . . . . .
C23 C 0.88250(16) 1.02370(16) -0.0236(3) 0.0289(7) Uani 1 1 d . . . . .
H23A H 0.8878 1.0304 -0.1246 0.035 Uiso 1 1 calc R U . . .
H23B H 0.9011 0.9916 0.0041 0.035 Uiso 1 1 calc R U . . .
C24 C 0.95678(16) 1.16164(17) -0.0227(3) 0.0250(7) Uani 1 1 d . . . . .
C25 C 0.92499(16) 1.09613(16) 0.0486(3) 0.0244(7) Uani 1 1 d . . . . .
C26 C 0.92676(17) 1.09765(17) 0.1921(3) 0.0309(7) Uani 1 1 d . . . . .
H26 H 0.907 1.0538 0.2421 0.037 Uiso 1 1 calc R U . . .
C27 C 0.95700(18) 1.16253(18) 0.2625(3) 0.0339(8) Uani 1 1 d . . . . .
H27 H 0.9588 1.1631 0.3603 0.041 Uiso 1 1 calc R U . . .
C28 C 0.98443(17) 1.22607(18) 0.1903(3) 0.0331(8) Uani 1 1 d . . . . .
H28 H 1.0033 1.2702 0.2395 0.04 Uiso 1 1 calc R U . . .
C29 C 0.98527(15) 1.22738(16) 0.0476(3) 0.0272(7) Uani 1 1 d . . . . .
C30 C 1.01351(17) 1.29877(17) -0.0270(4) 0.0377(8) Uani 1 1 d . . . . .
H30A H 1.0078 1.2903 -0.1277 0.045 Uiso 1 1 calc R U . . .
H30B H 1.0655 1.33 -0.0072 0.045 Uiso 1 1 calc R U . . .
C31 C 0.90420(17) 1.31472(17) -0.0345(4) 0.0328(8) Uani 1 1 d . . . . .
C32 C 0.97243(17) 1.33626(16) 0.0194(4) 0.0350(8) Uani 1 1 d . . . . .
C33 C 1.00115(18) 1.39005(18) 0.1182(4) 0.0396(8) Uani 1 1 d . . . . .
H33 H 1.048 1.4057 0.1536 0.048 Uiso 1 1 calc R U . . .
C34 C 0.96199(17) 1.42138(16) 0.1659(4) 0.0358(8) Uani 1 1 d . . . . .
C35 C 0.89246(17) 1.39740(17) 0.1159(3) 0.0328(7) Uani 1 1 d . . . . .
H35 H 0.8652 1.418 0.1499 0.039 Uiso 1 1 calc R U . . .
C36 C 0.86285(16) 1.34313(16) 0.0162(3) 0.0292(7) Uani 1 1 d . . . . .
C37 C 0.78413(16) 1.30949(16) -0.0238(3) 0.0286(7) Uani 1 1 d . . . . .
H37A H 0.7789 1.3026 -0.1248 0.034 Uiso 1 1 calc R U . . .
H37B H 0.7655 1.3416 0.0036 0.034 Uiso 1 1 calc R U . . .
C38 C 0.70966(15) 1.17175(17) -0.0227(3) 0.0248(7) Uani 1 1 d . . . . .
C39 C 0.74160(15) 1.23710(16) 0.0487(3) 0.0242(7) Uani 1 1 d . . . . .
C40 C 0.73988(17) 1.23569(17) 0.1920(3) 0.0308(7) Uani 1 1 d . . . . .
H40 H 0.7597 1.2796 0.242 0.037 Uiso 1 1 calc R U . . .
C41 C 0.70949(19) 1.17070(18) 0.2627(3) 0.0341(8) Uani 1 1 d . . . . .
H41 H 0.7076 1.1701 0.3605 0.041 Uiso 1 1 calc R U . . .
C42 C 0.68216(17) 1.10715(18) 0.1905(3) 0.0332(8) Uani 1 1 d . . . . .
H42 H 0.6633 1.0631 0.2398 0.04 Uiso 1 1 calc R U . . .
C43 C 0.68141(15) 1.10572(16) 0.0474(3) 0.0272(7) Uani 1 1 d . . . . .
C44 C 0.65321(17) 1.03470(17) -0.0272(4) 0.0383(8) Uani 1 1 d . . . . .
H44A H 0.6591 1.0433 -0.1278 0.046 Uiso 1 1 calc R U . . .
H44B H 0.6012 1.0035 -0.0074 0.046 Uiso 1 1 calc R U . . .
C45 C 1.01559(16) 1.15420(18) -0.2219(3) 0.0294(7) Uani 1 1 d . . . . .
H45A H 1.0132 1.1097 -0.1871 0.035 Uiso 1 1 calc R U . . .
H45B H 1.0625 1.1958 -0.1946 0.035 Uiso 1 1 calc R U . . .
C46 C 1.00812(17) 1.15106(19) -0.3763(3) 0.0326(7) Uani 1 1 d . . . . .
H46A H 1.0144 1.1974 -0.4101 0.039 Uiso 1 1 calc R U . . .
H46B H 0.9589 1.1127 -0.4013 0.039 Uiso 1 1 calc R U . . .
C47 C 1.0627(2) 1.1363(3) -0.4475(4) 0.0505(10) Uani 1 1 d . . . . .
H47A H 1.0566 1.0903 -0.4149 0.076 Uiso 1 1 calc R U . . .
H47B H 1.1115 1.1751 -0.4261 0.076 Uiso 1 1 calc R U . . .
H47C H 1.055 1.134 -0.5473 0.076 Uiso 1 1 calc R U . . .
C48 C 0.65103(16) 1.17915(18) -0.2218(3) 0.0296(7) Uani 1 1 d . . . . .
H48A H 0.6535 1.2238 -0.1871 0.036 Uiso 1 1 calc R U . . .
H48B H 0.6041 1.1376 -0.1944 0.036 Uiso 1 1 calc R U . . .
C49 C 0.65852(17) 1.18214(19) -0.3764(3) 0.0333(8) Uani 1 1 d . . . . .
H49A H 0.652 1.1356 -0.4101 0.04 Uiso 1 1 calc R U . . .
H49B H 0.7078 1.2203 -0.4015 0.04 Uiso 1 1 calc R U . . .
C50 C 0.6040(2) 1.1973(3) -0.4475(4) 0.0523(10) Uani 1 1 d . . . . .
H50A H 0.6104 1.2434 -0.4149 0.078 Uiso 1 1 calc R U . . .
H50B H 0.5551 1.1587 -0.4258 0.078 Uiso 1 1 calc R U . . .
H50C H 0.6115 1.1995 -0.5473 0.078 Uiso 1 1 calc R U . . .
N1 N 0.67664(15) 0.85518(14) 0.2648(3) 0.0381(7) Uani 1 1 d . . . . .
H1 H 0.6968 0.8281 0.266 0.046 Uiso 1 1 calc R U . . .
N2 N 0.99010(15) 1.47835(14) 0.2649(3) 0.0388(7) Uani 1 1 d . . . . .
H2 H 0.9699 1.5054 0.266 0.047 Uiso 1 1 calc R U . . .
O1 O 0.65013(14) 0.74490(14) 0.4195(3) 0.0503(7) Uani 1 1 d . . . . .
H1A H 0.6268 0.6999 0.4106 0.075 Uiso 1 1 calc R U . . .
O2 O 0.5908(2) 0.8702(2) 0.3693(5) 0.1043(15) Uani 1 1 d . . . . .
O3 O 0.41146(14) 0.42814(14) 0.4194(3) 0.0508(7) Uani 1 1 d . . . . .
H3 H 0.3665 0.4068 0.4095 0.076 Uiso 1 1 calc R U . . .
O4 O 0.5369(2) 0.61275(18) 0.3693(5) 0.1047(15) Uani 1 1 d . . . . .
O5 O 0.78970(11) 1.07112(12) -0.1344(2) 0.0337(5) Uani 1 1 d . . . . .
O6 O 0.95793(11) 1.16149(12) -0.1652(2) 0.0289(5) Uani 1 1 d . . . . .
O7 O 0.87686(11) 1.26209(11) -0.1345(2) 0.0334(5) Uani 1 1 d . . . . .
O8 O 0.70860(11) 1.17175(12) -0.1654(2) 0.0291(5) 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
N101 C102 C101 180.000(17) . .
C2A C1A C6A 120 . .
C2A C1A C7 120.8(3) . .
C6A C1A C7 119.2(3) . .
C1A C2A C3A 120 . .
C4A C3A C2A 120 . .
C5A C4A C3A 120 . .
C4A C5A C6A 120 . .
C5A C6A C1A 120 . .
C10A C9A C14A 120 . .
C10A C9A C15 120.9(3) . .
C14A C9A C15 119.0(3) . .
C11A C10A C9A 120 . .
C12A C11A C10A 120 . .
C13A C12A C11A 120 . .
C12A C13A C14A 120 . .
C13A C14A C9A 120 . .
C2B C1B C6B 120 . .
C2B C1B C7 126.1(4) . .
C6B C1B C7 113.5(4) . .
C3B C2B C1B 120 . .
C2B C3B C4B 120 . .
C3B C4B C5B 120 . .
C6B C5B C4B 120 . .
C5B C6B C1B 120 . .
C10B C9B C14B 120 . .
C10B C9B C15 113.8(4) . .
C14B C9B C15 125.8(4) . .
C9B C10B C11B 120 . .
C12B C11B C10B 120 . .
C11B C12B C13B 120 . .
C14B C13B C12B 120 . .
C13B C14B C9B 120 . .
C52A C51A O7 136.6(8) . .
C51A C52A C53A 119.6(8) . .
O7 C51B C52B 107.0(7) . .
C53B C52B C51B 111.6(7) . .
O5 C54A C55A 107.8(7) . .
C56A C55A C54A 110.9(7) . .
C55B C54B O5 136.6(9) . .
C54B C55B C56B 120.1(9) . .
O1 C7 C8 109.6(3) . .
O1 C7 C1A 105.3(3) . .
C8 C7 C1A 119.8(3) . .
O1 C7 C1B 125.2(4) . .
C8 C7 C1B 97.9(4) . .
O2 C8 N1 124.5(4) . .
O2 C8 C7 118.3(3) . .
N1 C8 C7 117.2(3) . .
O3 C15 C16 109.7(3) . 2_765
O3 C15 C9A 105.4(3) . .
C16 C15 C9A 120.1(3) 2_765 .
O3 C15 C9B 125.1(4) . .
C16 C15 C9B 98.3(4) 2_765 .
O4 C16 N2 124.5(4) 3_675 .
O4 C16 C15 118.3(3) 3_675 3_675
N2 C16 C15 117.1(3) . 3_675
O5 C17 C18 119.0(3) . .
O5 C17 C22 120.0(3) . .
C18 C17 C22 121.0(3) . .
C19 C18 C17 119.2(3) . .
C19 C18 C44 120.9(3) . .
C17 C18 C44 119.8(3) . .
C20 C19 C18 120.9(3) . .
C19 C20 C21 119.8(3) . .
C19 C20 N1 122.6(3) . .
C21 C20 N1 117.6(3) . .
C20 C21 C22 120.2(3) . .
C17 C22 C21 118.9(3) . .
C17 C22 C23 120.3(3) . .
C21 C22 C23 120.4(3) . .
C22 C23 C25 108.8(2) . .
O6 C24 C25 119.5(3) . .
O6 C24 C29 119.3(3) . .
C25 C24 C29 121.1(3) . .
C26 C25 C24 118.5(3) . .
C26 C25 C23 118.6(3) . .
C24 C25 C23 122.6(3) . .
C27 C26 C25 120.7(3) . .
C28 C27 C26 119.8(3) . .
C27 C28 C29 121.6(3) . .
C28 C29 C24 118.2(3) . .
C28 C29 C30 119.5(3) . .
C24 C29 C30 122.3(3) . .
C29 C30 C32 110.2(3) . .
O7 C31 C36 120.3(3) . .
O7 C31 C32 118.8(3) . .
C36 C31 C32 120.9(3) . .
C33 C32 C31 119.4(3) . .
C33 C32 C30 120.6(3) . .
C31 C32 C30 120.0(3) . .
C32 C33 C34 120.5(3) . .
C33 C34 C35 119.8(3) . .
C33 C34 N2 122.6(3) . .
C35 C34 N2 117.6(3) . .
C34 C35 C36 120.2(3) . .
C31 C36 C35 119.0(3) . .
C31 C36 C37 120.1(3) . .
C35 C36 C37 120.5(3) . .
C36 C37 C39 108.9(2) . .
O8 C38 C39 119.7(3) . .
O8 C38 C43 119.0(3) . .
C39 C38 C43 121.2(3) . .
C40 C39 C38 118.7(3) . .
C40 C39 C37 118.7(3) . .
C38 C39 C37 122.4(3) . .
C41 C40 C39 120.6(3) . .
C42 C41 C40 119.7(3) . .
C41 C42 C43 121.7(3) . .
C42 C43 C38 117.9(3) . .
C42 C43 C44 119.7(3) . .
C38 C43 C44 122.4(3) . .
C43 C44 C18 110.2(3) . .
O6 C45 C46 108.0(2) . .
C45 C46 C47 112.7(3) . .
O8 C48 C49 107.8(2) . .
C48 C49 C50 112.5(3) . .
C8 N1 C20 128.4(3) . .
C16 N2 C34 128.3(3) . .
C17 O5 C54A 112.6(5) . .
C17 O5 C54B 113.0(5) . .
C24 O6 C45 113.7(2) . .
C31 O7 C51B 112.0(5) . .
C31 O7 C51A 113.0(5) . .
C38 O8 C48 113.4(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N101 C102 1.172(15) .
C102 C101 1.332(16) .
C1A C2A 1.39 .
C1A C6A 1.39 .
C1A C7 1.536(5) .
C2A C3A 1.39 .
C3A C4A 1.39 .
C4A C5A 1.39 .
C5A C6A 1.39 .
C9A C10A 1.39 .
C9A C14A 1.39 .
C9A C15 1.532(5) .
C10A C11A 1.39 .
C11A C12A 1.39 .
C12A C13A 1.39 .
C13A C14A 1.39 .
C1B C2B 1.39 .
C1B C6B 1.39 .
C1B C7 1.547(6) .
C2B C3B 1.39 .
C3B C4B 1.39 .
C4B C5B 1.39 .
C5B C6B 1.39 .
C9B C10B 1.39 .
C9B C14B 1.39 .
C9B C15 1.554(6) .
C10B C11B 1.39 .
C11B C12B 1.39 .
C12B C13B 1.39 .
C13B C14B 1.39 .
C51A C52A 1.176(11) .
C51A O7 1.448(11) .
C52A C53A 1.547(12) .
C51B O7 1.437(12) .
C51B C52B 1.589(13) .
C52B C53B 1.506(11) .
C54A O5 1.428(12) .
C54A C55A 1.584(13) .
C55A C56A 1.531(11) .
C54B C55B 1.158(11) .
C54B O5 1.459(11) .
C55B C56B 1.546(11) .
C7 O1 1.427(5) .
C7 C8 1.516(6) .
C8 O2 1.225(5) .
C8 N1 1.330(5) .
C15 O3 1.424(5) .
C15 C16 1.514(6) 2_765
C16 O4 1.227(5) 3_675
C16 N2 1.328(5) .
C16 C15 1.514(6) 3_675
C17 O5 1.375(4) .
C17 C18 1.393(5) .
C17 C22 1.398(4) .
C18 C19 1.386(5) .
C18 C44 1.528(5) .
C19 C20 1.386(5) .
C20 C21 1.399(5) .
C20 N1 1.426(4) .
C21 C22 1.399(5) .
C22 C23 1.515(4) .
C23 C25 1.522(4) .
C24 O6 1.384(3) .
C24 C25 1.400(4) .
C24 C29 1.401(4) .
C25 C26 1.393(4) .
C26 C27 1.386(5) .
C27 C28 1.375(5) .
C28 C29 1.386(4) .
C29 C30 1.519(4) .
C30 C32 1.527(5) .
C31 O7 1.378(4) .
C31 C36 1.392(4) .
C31 C32 1.397(5) .
C32 C33 1.385(5) .
C33 C34 1.391(5) .
C34 C35 1.398(5) .
C34 N2 1.429(4) .
C35 C36 1.399(5) .
C36 C37 1.517(4) .
C37 C39 1.523(4) .
C38 O8 1.386(3) .
C38 C39 1.398(4) .
C38 C43 1.406(4) .
C39 C40 1.392(4) .
C40 C41 1.389(5) .
C41 C42 1.375(5) .
C42 C43 1.389(4) .
C43 C44 1.512(4) .
C45 O6 1.431(4) .
C45 C46 1.506(4) .
C46 C47 1.521(5) .
C48 O8 1.429(4) .
C48 C49 1.508(4) .
C49 C50 1.525(5) .
O4 C16 1.227(5) 2_765
