#------------------------------------------------------------------------------
#$Date: 2017-11-08 06:38:51 +0200 (Wed, 08 Nov 2017) $
#$Revision: 202937 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/95/7229527.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_7229527
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(C O)'
_chemical_formula_sum            'C56.33 H63.33 N2 O8.33'
_chemical_formula_weight         901.75
_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   geom
_audit_creation_date             2017-08-07T18:43:44-00:00
_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                   21.411(3)
_cell_length_b                   21.411(3)
_cell_length_c                   9.7370(13)
_cell_measurement_reflns_used    6578
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      21.44
_cell_measurement_theta_min      2.20
_cell_volume                     3865.7(9)
_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 0.716
_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  0.0229
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            15155
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         22.441
_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    1.16
_exptl_crystal_description       needle
_exptl_crystal_F_000             1446
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.209
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details
;
 Flack x determined using 2717 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.1(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     600
_refine_ls_number_reflns         6646
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.044
_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)+(0.0814P)²+0.3880P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1186
_refine_ls_wR_factor_ref         0.1232
_reflns_Friedel_coverage         0.983
_reflns_Friedel_fraction_full    0.704
_reflns_Friedel_fraction_max     0.982
_reflns_number_gt                5948
_reflns_number_total             6646
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ce01515a2.cif
_cod_data_source_block           MeOH
_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        3865.6(11)
_cod_database_code               7229527
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
C51A C 0.4170(7) 0.1264(8) 0.7601(17) 0.0453(12) Uani 0.499(6) 1 d . . P A 1
H51A H 0.42 0.0823 0.7452 0.054 Uiso 0.499(6) 1 calc R U P A 1
H51B H 0.4663 0.1687 0.7555 0.054 Uiso 0.499(6) 1 calc R U P A 1
C52A C 0.3651(6) 0.1329(6) 0.6419(11) 0.0453(12) Uani 0.499(6) 1 d . . P A 1
H52A H 0.314 0.0976 0.6617 0.054 Uiso 0.499(6) 1 calc R U P A 1
H52B H 0.371 0.1818 0.6447 0.054 Uiso 0.499(6) 1 calc R U P A 1
C53A C 0.3844(6) 0.1188(6) 0.5003(11) 0.0453(12) Uani 0.499(6) 1 d . . P A 1
H53A H 0.353 0.123 0.4319 0.068 Uiso 0.499(6) 1 calc R U P A 1
H53B H 0.3778 0.0701 0.497 0.068 Uiso 0.499(6) 1 calc R U P A 1
H53C H 0.4348 0.1542 0.4801 0.068 Uiso 0.499(6) 1 calc R U P A 1
C51B C 0.3991(7) 0.1084(8) 0.7504(17) 0.0453(12) Uani 0.501(6) 1 d . . P A 2
H51C H 0.416 0.1547 0.7016 0.054 Uiso 0.501(6) 1 calc R U P A 2
H51D H 0.4422 0.1031 0.7598 0.054 Uiso 0.501(6) 1 calc R U P A 2
C52B C 0.3642(6) 0.0653(6) 0.6692(10) 0.0453(12) Uani 0.501(6) 1 d . . P A 2
H52C H 0.3146 0.0575 0.6751 0.054 Uiso 0.501(6) 1 calc R U P A 2
H52D H 0.3616 0.0195 0.6961 0.054 Uiso 0.501(6) 1 calc R U P A 2
C53B C 0.3878(6) 0.0799(6) 0.5167(11) 0.0453(12) Uani 0.501(6) 1 d . . P A 2
H53D H 0.3535 0.0391 0.4604 0.068 Uiso 0.501(6) 1 calc R U P A 2
H53E H 0.436 0.0858 0.5071 0.068 Uiso 0.501(6) 1 calc R U P A 2
H53F H 0.3887 0.1239 0.486 0.068 Uiso 0.501(6) 1 calc R U P A 2
C54A C 0.2498(7) 0.2070(8) 0.7595(18) 0.0451(12) Uani 0.497(6) 1 d . . P B 3
H54A H 0.2467 0.2511 0.7445 0.054 Uiso 0.497(6) 1 calc R U P B 3
H54B H 0.2006 0.1647 0.7547 0.054 Uiso 0.497(6) 1 calc R U P B 3
C55A C 0.3016(6) 0.2007(6) 0.6418(11) 0.0451(12) Uani 0.497(6) 1 d . . P B 3
H55A H 0.3527 0.2359 0.6622 0.054 Uiso 0.497(6) 1 calc R U P B 3
H55B H 0.2956 0.1518 0.6446 0.054 Uiso 0.497(6) 1 calc R U P B 3
C56A C 0.2833(6) 0.2149(6) 0.5007(11) 0.0451(12) Uani 0.497(6) 1 d . . P B 3
H56A H 0.3153 0.2113 0.4332 0.068 Uiso 0.497(6) 1 calc R U P B 3
H56B H 0.2894 0.2634 0.4975 0.068 Uiso 0.497(6) 1 calc R U P B 3
H56C H 0.2331 0.1792 0.4792 0.068 Uiso 0.497(6) 1 calc R U P B 3
C54B C 0.2678(7) 0.2252(8) 0.7508(18) 0.0451(12) Uani 0.503(6) 1 d . . P B 4
H54C H 0.2506 0.1789 0.7019 0.054 Uiso 0.503(6) 1 calc R U P B 4
H54D H 0.2248 0.2308 0.7605 0.054 Uiso 0.503(6) 1 calc R U P B 4
C55B C 0.3029(6) 0.2685(6) 0.6693(10) 0.0451(12) Uani 0.503(6) 1 d . . P B 4
H55C H 0.3524 0.276 0.6745 0.054 Uiso 0.503(6) 1 calc R U P B 4
H55D H 0.3058 0.3145 0.6958 0.054 Uiso 0.503(6) 1 calc R U P B 4
C56B C 0.2782(6) 0.2529(6) 0.5182(11) 0.0451(12) Uani 0.503(6) 1 d . . P B 4
H56D H 0.3125 0.2929 0.4604 0.068 Uiso 0.503(6) 1 calc R U P B 4
H56E H 0.2303 0.2478 0.5095 0.068 Uiso 0.503(6) 1 calc R U P B 4
H56F H 0.2762 0.2082 0.4887 0.068 Uiso 0.503(6) 1 calc R U P B 4
C101 C 0.3333 0.6667 0.453(8) 0.42(3) Uiso 1 3 d S . P . .
O101 O 0.3333 0.6667 0.626(3) 0.221(7) Uiso 1 3 d S . P . .
C31A C 0.2259(4) -0.1780(4) 1.6248(5) 0.0389(12) Uani 0.520(4) 1 d G . P C 5
C32A C 0.1655(3) -0.1865(5) 1.6948(7) 0.0389(12) Uani 0.520(4) 1 d G . P C 5
H32A H 0.1282 -0.1842 1.6463 0.047 Uiso 0.520(4) 1 calc R U P C 5
C33A C 0.1598(3) -0.1984(4) 1.8357(7) 0.0389(12) Uani 0.520(4) 1 d G . P C 5
H33A H 0.1185 -0.2042 1.8836 0.047 Uiso 0.520(4) 1 calc R U P C 5
C34A C 0.2143(3) -0.2017(4) 1.9067(5) 0.0389(12) Uani 0.520(4) 1 d G . P C 5
H34A H 0.2104 -0.2099 2.003 0.047 Uiso 0.520(4) 1 calc R U P C 5
C35A C 0.2747(3) -0.1932(3) 1.8367(6) 0.0389(12) Uani 0.520(4) 1 d G . P C 5
H35A H 0.312 -0.1955 1.8852 0.047 Uiso 0.520(4) 1 calc R U P C 5
C36A C 0.2805(3) -0.1814(4) 1.6957(6) 0.0389(12) Uani 0.520(4) 1 d G . P C 5
H36A H 0.3217 -0.1756 1.6479 0.047 Uiso 0.520(4) 1 calc R U P C 5
C39A C 0.4890(4) -0.0704(4) 1.6247(5) 0.0385(12) Uani 0.520(4) 1 d G . P C 5
C40A C 0.4856(4) -0.1283(3) 1.6958(6) 0.0385(12) Uani 0.520(4) 1 d G . P C 5
H40A H 0.4916 -0.1637 1.6481 0.046 Uiso 0.520(4) 1 calc R U P C 5
C41A C 0.4734(3) -0.1345(3) 1.8367(5) 0.0385(12) Uani 0.520(4) 1 d G . P C 5
H41A H 0.4711 -0.1741 1.8853 0.046 Uiso 0.520(4) 1 calc R U P C 5
C42A C 0.4647(4) -0.0827(3) 1.9065(5) 0.0385(12) Uani 0.520(4) 1 d G . P C 5
H42A H 0.4564 -0.0869 2.0028 0.046 Uiso 0.520(4) 1 calc R U P C 5
C43A C 0.4681(4) -0.0248(3) 1.8354(7) 0.0385(12) Uani 0.520(4) 1 d G . P C 5
H43A H 0.4621 0.0106 1.8831 0.046 Uiso 0.520(4) 1 calc R U P C 5
C44A C 0.4802(5) -0.0186(3) 1.6945(7) 0.0385(12) Uani 0.520(4) 1 d G . P C 5
H44A H 0.4825 0.0209 1.6459 0.046 Uiso 0.520(4) 1 calc R U P C 5
C31B C 0.1990(4) -0.2080(3) 1.6103(5) 0.033(3) Uani 0.480(4) 1 d G . P C 6
C32B C 0.1928(4) -0.2737(3) 1.6460(5) 0.033(2) Uani 0.480(4) 1 d G . P C 6
H32B H 0.2014 -0.301 1.5793 0.04 Uiso 0.480(4) 1 calc R U P C 6
C33B C 0.1742(4) -0.2996(3) 1.7794(6) 0.036(2) Uani 0.480(4) 1 d G . P C 6
H33B H 0.17 -0.3445 1.8038 0.044 Uiso 0.480(4) 1 calc R U P C 6
C34B C 0.1617(4) -0.2598(4) 1.8771(5) 0.044(3) Uani 0.480(4) 1 d G . P C 6
H34B H 0.1489 -0.2775 1.9682 0.053 Uiso 0.480(4) 1 calc R U P C 6
C35B C 0.1678(4) -0.1941(4) 1.8414(7) 0.048(3) Uani 0.480(4) 1 d G . P C 6
H35B H 0.1592 -0.1669 1.9081 0.058 Uiso 0.480(4) 1 calc R U P C 6
C36B C 0.1865(4) -0.1682(3) 1.7080(8) 0.032(3) Uani 0.480(4) 1 d G . P C 6
H36B H 0.1907 -0.1233 1.6836 0.039 Uiso 0.480(4) 1 calc R U P C 6
C39B C 0.4584(3) -0.0737(3) 1.6100(5) 0.030(2) Uani 0.480(4) 1 d G . P C 6
C40B C 0.3927(3) -0.1333(3) 1.6458(5) 0.032(2) Uani 0.480(4) 1 d G . P C 6
H40B H 0.3654 -0.169 1.579 0.038 Uiso 0.480(4) 1 calc R U P C 6
C41B C 0.3669(3) -0.1405(3) 1.7792(6) 0.036(2) Uani 0.480(4) 1 d G . P C 6
H41B H 0.3219 -0.1812 1.8036 0.043 Uiso 0.480(4) 1 calc R U P C 6
C42B C 0.4068(4) -0.0882(4) 1.8769(5) 0.042(3) Uani 0.480(4) 1 d G . P C 6
H42B H 0.3891 -0.0931 1.9681 0.05 Uiso 0.480(4) 1 calc R U P C 6
C43B C 0.4725(4) -0.0286(3) 1.8411(7) 0.049(3) Uani 0.480(4) 1 d G . P C 6
H43B H 0.4997 0.0071 1.9079 0.058 Uiso 0.480(4) 1 calc R U P C 6
C44B C 0.4983(3) -0.0214(3) 1.7077(7) 0.035(3) Uani 0.480(4) 1 d G . P C 6
H44B H 0.5432 0.0193 1.6832 0.041 Uiso 0.480(4) 1 calc R U P C 6
C1 C 0.4624(2) 0.2906(2) 1.0016(4) 0.0268(10) Uani 1 1 d . . . . .
C2 C 0.4961(2) 0.2588(2) 1.0732(4) 0.0264(10) Uani 1 1 d . . . . .
C3 C 0.4968(2) 0.2611(2) 1.2158(5) 0.0334(11) Uani 1 1 d . . . . .
H3 H 0.5215 0.2419 1.2658 0.04 Uiso 1 1 calc R U . . .
C4 C 0.4617(3) 0.2910(3) 1.2856(5) 0.0357(12) Uani 1 1 d . . . . .
H4 H 0.4627 0.2927 1.3831 0.043 Uiso 1 1 calc R U . . .
C5 C 0.4254(2) 0.3185(2) 1.2138(5) 0.0353(12) Uani 1 1 d . . . . .
H5 H 0.4 0.3373 1.2629 0.042 Uiso 1 1 calc R U . . .
C6 C 0.4250(2) 0.3193(2) 1.0715(5) 0.0296(11) Uani 1 1 d . . . . .
C7 C 0.5261(2) 0.2162(2) 1.0007(5) 0.0300(10) Uani 1 1 d . . . . .
H7A H 0.5245 0.2214 0.9 0.036 Uiso 1 1 calc R U . . .
H7B H 0.5769 0.2347 1.0281 0.036 Uiso 1 1 calc R U . . .
C8 C 0.4109(2) 0.0959(2) 0.9898(5) 0.0329(11) Uani 1 1 d . . . . .
C9 C 0.3637(2) 0.0279(2) 1.0442(6) 0.0383(12) Uani 1 1 d . . . . .
C10 C 0.3889(3) -0.0006(3) 1.1430(5) 0.0393(12) Uani 1 1 d . . . . .
H10 H 0.3577 -0.0474 1.1787 0.047 Uiso 1 1 calc R U . . .
C11 C 0.4591(3) 0.0386(3) 1.1902(5) 0.0385(12) Uani 1 1 d . . . . .
C12 C 0.5046(2) 0.1078(2) 1.1409(5) 0.0347(11) Uani 1 1 d . . . . .
H12 H 0.5524 0.135 1.1755 0.042 Uiso 1 1 calc R U . . .
C13 C 0.4806(2) 0.1374(2) 1.0409(5) 0.0314(11) Uani 1 1 d . . . . .
C14 C 0.2853(2) -0.0132(2) 0.9969(5) 0.0376(12) Uani 1 1 d . . . . .
H14A H 0.2829 -0.0068 0.8967 0.045 Uiso 1 1 calc R U . . .
H14B H 0.2647 -0.0653 1.0154 0.045 Uiso 1 1 calc R U . . .
C15 C 0.2043(2) 0.0426(2) 1.0016(4) 0.0270(10) Uani 1 1 d . . . . .
C16 C 0.1705(2) 0.0744(2) 1.0731(4) 0.0263(10) Uani 1 1 d . . . . .
C17 C 0.1698(2) 0.0723(2) 1.2158(5) 0.0331(11) Uani 1 1 d . . . . .
H17 H 0.1452 0.0916 1.2657 0.04 Uiso 1 1 calc R U . . .
C18 C 0.2050(3) 0.0421(3) 1.2860(5) 0.0358(12) Uani 1 1 d . . . . .
H18 H 0.2038 0.0403 1.3835 0.043 Uiso 1 1 calc R U . . .
C19 C 0.2413(2) 0.0150(2) 1.2142(5) 0.0350(12) Uani 1 1 d . . . . .
H19 H 0.2668 -0.0037 1.2632 0.042 Uiso 1 1 calc R U . . .
C20 C 0.2417(2) 0.0141(2) 1.0719(5) 0.0302(11) Uani 1 1 d . . . . .
C21 C 0.1404(2) 0.1173(2) 1.0006(5) 0.0307(10) Uani 1 1 d . . . . .
H21A H 0.142 0.1121 0.8998 0.037 Uiso 1 1 calc R U . . .
H21B H 0.0896 0.0988 1.0281 0.037 Uiso 1 1 calc R U . . .
C22 C 0.2560(2) 0.2373(2) 0.9898(5) 0.0330(11) Uani 1 1 d . . . . .
C23 C 0.3029(2) 0.3054(2) 1.0446(6) 0.0383(12) Uani 1 1 d . . . . .
C24 C 0.2780(3) 0.3341(3) 1.1428(5) 0.0396(12) Uani 1 1 d . . . . .
H24 H 0.3092 0.381 1.1781 0.048 Uiso 1 1 calc R U . . .
C25 C 0.2076(3) 0.2947(3) 1.1901(5) 0.0384(12) Uani 1 1 d . . . . .
C26 C 0.1621(2) 0.2257(2) 1.1406(5) 0.0345(11) Uani 1 1 d . . . . .
H26 H 0.1143 0.1986 1.175 0.041 Uiso 1 1 calc R U . . .
C27 C 0.1860(2) 0.1960(2) 1.0409(5) 0.0309(11) Uani 1 1 d . . . . .
C28 C 0.3816(2) 0.3469(2) 0.9970(5) 0.0389(12) Uani 1 1 d . . . . .
H28A H 0.384 0.3406 0.8968 0.047 Uiso 1 1 calc R U . . .
H28B H 0.4021 0.3989 1.0159 0.047 Uiso 1 1 calc R U . . .
C29 C 0.2147(3) 0.3756(3) 1.3791(6) 0.0565(16) Uani 1 1 d . . . . .
C30 C 0.2266(3) -0.1719(3) 1.4674(5) 0.0460(13) Uani 1 1 d . . . . .
H30 H 0.2647 -0.1818 1.4328 0.055 Uiso 1 1 calc R U . C 5
C37 C 0.4516(3) -0.0426(3) 1.3796(6) 0.0582(16) Uani 1 1 d . . . . .
C38 C 0.4949(3) -0.0652(3) 1.4677(5) 0.0466(13) Uani 1 1 d . . . . .
H38 H 0.4851 -0.1132 1.4333 0.056 Uiso 1 1 calc R U . C 5
C45 C 0.5285(2) 0.3487(2) 0.8027(5) 0.0313(11) Uani 1 1 d . . . . .
H45A H 0.5705 0.3458 0.8365 0.038 Uiso 1 1 calc R U . . .
H45B H 0.5345 0.396 0.83 0.038 Uiso 1 1 calc R U . . .
C46 C 0.5232(2) 0.3409(3) 0.6484(5) 0.0362(12) Uani 1 1 d . . . . .
H46A H 0.4826 0.3467 0.6157 0.043 Uiso 1 1 calc R U . . .
H46B H 0.5127 0.2918 0.6233 0.043 Uiso 1 1 calc R U . . .
C47 C 0.5923(3) 0.3963(3) 0.5769(6) 0.0548(15) Uani 1 1 d . . . . .
H47A H 0.6036 0.445 0.6036 0.082 Uiso 1 1 calc R U . . .
H47B H 0.5857 0.3908 0.4772 0.082 Uiso 1 1 calc R U . . .
H47C H 0.6321 0.3886 0.6041 0.082 Uiso 1 1 calc R U . . .
C48 C 0.1383(2) -0.0151(2) 0.8026(5) 0.0307(11) Uani 1 1 d . . . . .
H48A H 0.0962 -0.0124 0.8366 0.037 Uiso 1 1 calc R U . . .
H48B H 0.1325 -0.0623 0.8298 0.037 Uiso 1 1 calc R U . . .
C49 C 0.1435(2) -0.0073(2) 0.6486(5) 0.0341(11) Uani 1 1 d . . . . .
H49A H 0.1841 -0.013 0.6157 0.041 Uiso 1 1 calc R U . . .
H49B H 0.1539 0.0418 0.6236 0.041 Uiso 1 1 calc R U . . .
C50 C 0.0743(3) -0.0627(3) 0.5773(6) 0.0553(15) Uani 1 1 d . . . . .
H50A H 0.0647 -0.1114 0.599 0.083 Uiso 1 1 calc R U . . .
H50B H 0.0797 -0.0552 0.4777 0.083 Uiso 1 1 calc R U . . .
H50C H 0.0339 -0.0571 0.6092 0.083 Uiso 1 1 calc R U . . .
N1 N 0.1789(2) 0.3229(2) 1.2904(4) 0.0424(11) Uani 1 1 d . . . . .
H1 H 0.1316 0.3026 1.2929 0.051 Uiso 1 1 calc R U . . .
N2 N 0.4879(2) 0.0105(2) 1.2908(4) 0.0422(11) Uani 1 1 d . . . . .
H2 H 0.5352 0.0309 1.2936 0.051 Uiso 1 1 calc R U . . .
O1 O 0.2823(3) 0.4101(3) 1.3883(6) 0.109(2) Uani 1 1 d . . . . .
O2 O 0.2526(2) -0.0970(2) 1.4470(4) 0.0551(10) Uani 1 1 d . . . . .
H2A H 0.2977 -0.074 1.4564 0.083 Uiso 1 1 calc R U . . .
O3 O 0.3842(3) -0.0771(3) 1.3881(6) 0.109(2) Uani 1 1 d . . . . .
O4 O 0.5698(2) -0.01604(19) 1.4476(4) 0.0545(10) Uani 1 1 d . . . . .
H4A H 0.5923 -0.0389 1.4464 0.082 Uiso 1 1 calc R U . . .
O5 O 0.28103(16) 0.20988(15) 0.8895(3) 0.0347(8) Uani 1 1 d . . . . .
O6 O 0.46309(15) 0.29125(15) 0.8597(3) 0.0317(7) Uani 1 1 d . . . . .
O7 O 0.38577(16) 0.12357(15) 0.8893(3) 0.0343(7) Uani 1 1 d . . . . .
O8 O 0.20346(15) 0.04222(15) 0.8594(3) 0.0313(7) 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
O7 C51A C52A 107.5(11) . .
C53A C52A C51A 110.9(10) . .
C52B C51B O7 133.8(14) . .
C51B C52B C53B 118.6(13) . .
O5 C54A C55A 107.6(11) . .
C56A C55A C54A 111.4(10) . .
C55B C54B O5 133.8(13) . .
C54B C55B C56B 117.6(13) . .
C32A C31A C36A 120 . .
C32A C31A C30 118.0(4) . .
C36A C31A C30 121.8(4) . .
C33A C32A C31A 120 . .
C32A C33A C34A 120 . .
C35A C34A C33A 120 . .
C36A C35A C34A 120 . .
C35A C36A C31A 120 . .
C40A C39A C44A 120 . .
C40A C39A C38 121.8(4) . .
C44A C39A C38 117.9(4) . .
C41A C40A C39A 120 . .
C40A C41A C42A 120 . .
C43A C42A C41A 120 . .
C42A C43A C44A 120 . .
C43A C44A C39A 120 . .
C32B C31B C36B 120 . .
C32B C31B C30 123.2(4) . .
C36B C31B C30 116.6(4) . .
C31B C32B C33B 120 . .
C34B C33B C32B 120 . .
C33B C34B C35B 120 . .
C34B C35B C36B 120 . .
C35B C36B C31B 120 . .
C40B C39B C44B 120 . .
C40B C39B C38 123.3(4) . .
C44B C39B C38 116.4(4) . .
C39B C40B C41B 120 . .
C42B C41B C40B 120 . .
C41B C42B C43B 120 . .
C42B C43B C44B 120 . .
C43B C44B C39B 120 . .
O6 C1 C2 119.8(4) . .
O6 C1 C6 119.0(4) . .
C2 C1 C6 121.1(4) . .
C3 C2 C1 118.7(4) . .
C3 C2 C7 118.9(4) . .
C1 C2 C7 122.2(4) . .
C4 C3 C2 120.5(4) . .
C5 C4 C3 120.1(4) . .
C4 C5 C6 121.4(4) . .
C5 C6 C1 118.1(4) . .
C5 C6 C28 119.6(4) . .
C1 C6 C28 122.3(4) . .
C13 C7 C2 108.5(3) . .
O7 C8 C13 120.0(4) . .
O7 C8 C9 118.7(4) . .
C13 C8 C9 121.1(4) . .
C10 C9 C8 119.0(4) . .
C10 C9 C14 120.9(4) . .
C8 C9 C14 120.1(4) . .
C9 C10 C11 120.6(4) . .
C10 C11 C12 120.1(5) . .
C10 C11 N2 122.4(4) . .
C12 C11 N2 117.5(4) . .
C11 C12 C13 120.3(4) . .
C8 C13 C12 118.7(4) . .
C8 C13 C7 120.4(4) . .
C12 C13 C7 120.5(4) . .
C20 C14 C9 110.2(4) . .
O8 C15 C16 119.4(4) . .
O8 C15 C20 119.6(4) . .
C16 C15 C20 120.9(4) . .
C17 C16 C15 118.7(4) . .
C17 C16 C21 118.7(4) . .
C15 C16 C21 122.4(4) . .
C16 C17 C18 120.4(4) . .
C19 C18 C17 119.9(4) . .
C18 C19 C20 121.5(4) . .
C19 C20 C15 118.3(4) . .
C19 C20 C14 119.7(4) . .
C15 C20 C14 121.9(4) . .
C27 C21 C16 108.4(3) . .
O5 C22 C27 120.3(4) . .
O5 C22 C23 119.0(4) . .
C27 C22 C23 120.6(4) . .
C24 C23 C22 119.5(4) . .
C24 C23 C28 120.7(4) . .
C22 C23 C28 119.8(4) . .
C23 C24 C25 120.3(4) . .
C24 C25 C26 120.1(5) . .
C24 C25 N1 122.3(4) . .
C26 C25 N1 117.6(4) . .
C25 C26 C27 120.5(4) . .
C26 C27 C22 118.8(4) . .
C26 C27 C21 120.7(4) . .
C22 C27 C21 120.1(4) . .
C6 C28 C23 110.0(4) . .
O1 C29 N1 123.8(6) . .
O1 C29 C30 118.5(5) . 2
N1 C29 C30 117.5(5) . 2
O2 C30 C29 109.1(4) . 3
O2 C30 C31A 102.5(5) . .
C29 C30 C31A 123.4(5) 3 .
O2 C30 C31B 121.5(5) . .
C29 C30 C31B 101.5(4) 3 .
O3 C37 N2 123.8(6) . .
O3 C37 C38 119.0(5) . .
N2 C37 C38 117.0(5) . .
O4 C38 C37 109.3(4) . .
O4 C38 C39A 102.3(5) . .
C37 C38 C39A 123.3(5) . .
O4 C38 C39B 121.6(5) . .
C37 C38 C39B 101.1(4) . .
O6 C45 C46 107.6(3) . .
C45 C46 C47 112.2(4) . .
O8 C48 C49 107.7(3) . .
C48 C49 C50 112.2(4) . .
C29 N1 C25 127.9(5) . .
C37 N2 C11 127.7(5) . .
C22 O5 C54A 112.1(7) . .
C22 O5 C54B 113.7(7) . .
C1 O6 C45 113.3(3) . .
C8 O7 C51A 111.8(7) . .
C8 O7 C51B 113.6(7) . .
C15 O8 C48 113.3(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C51A O7 1.411(18) .
C51A C52A 1.653(19) .
C52A C53A 1.512(15) .
C51B C52B 1.160(16) .
C51B O7 1.451(17) .
C52B C53B 1.549(15) .
C54A O5 1.418(18) .
C54A C55A 1.647(19) .
C55A C56A 1.502(15) .
C54B C55B 1.165(17) .
C54B O5 1.451(17) .
C55B C56B 1.542(15) .
C101 O101 1.69(7) .
C31A C32A 1.39 .
C31A C36A 1.39 .
C31A C30 1.537(7) .
C32A C33A 1.39 .
C33A C34A 1.39 .
C34A C35A 1.39 .
C35A C36A 1.39 .
C39A C40A 1.39 .
C39A C44A 1.39 .
C39A C38 1.533(7) .
C40A C41A 1.39 .
C41A C42A 1.39 .
C42A C43A 1.39 .
C43A C44A 1.39 .
C31B C32B 1.39 .
C31B C36B 1.39 .
C31B C30 1.558(7) .
C32B C33B 1.39 .
C33B C34B 1.39 .
C34B C35B 1.39 .
C35B C36B 1.39 .
C39B C40B 1.39 .
C39B C44B 1.39 .
C39B C38 1.555(7) .
C40B C41B 1.39 .
C41B C42B 1.39 .
C42B C43B 1.39 .
C43B C44B 1.39 .
C1 O6 1.382(5) .
C1 C2 1.401(6) .
C1 C6 1.405(6) .
C2 C3 1.389(6) .
C2 C7 1.526(6) .
C3 C4 1.386(7) .
C4 C5 1.377(7) .
C5 C6 1.386(7) .
C6 C28 1.512(7) .
C7 C13 1.518(6) .
C8 O7 1.385(6) .
C8 C13 1.391(6) .
C8 C9 1.396(7) .
C9 C10 1.384(7) .
C9 C14 1.526(7) .
C10 C11 1.384(7) .
C11 C12 1.390(7) .
C11 N2 1.440(6) .
C12 C13 1.394(7) .
C14 C20 1.514(6) .
C15 O8 1.384(5) .
C15 C16 1.403(6) .
C15 C20 1.404(6) .
C16 C17 1.390(6) .
C16 C21 1.531(6) .
C17 C18 1.393(7) .
C18 C19 1.373(7) .
C19 C20 1.386(7) .
C21 C27 1.516(6) .
C22 O5 1.379(6) .
C22 C27 1.397(6) .
C22 C23 1.398(7) .
C23 C24 1.379(7) .
C23 C28 1.532(7) .
C24 C25 1.387(7) .
C25 C26 1.387(7) .
C25 N1 1.439(6) .
C26 C27 1.391(7) .
C29 O1 1.256(7) .
C29 N1 1.319(7) .
C29 C30 1.507(8) 2
C30 O2 1.424(6) .
C30 C29 1.507(8) 3
C37 O3 1.253(7) .
C37 N2 1.327(7) .
C37 C38 1.508(8) .
C38 O4 1.425(6) .
C45 O6 1.435(5) .
C45 C46 1.509(6) .
C46 C47 1.525(7) .
C48 O8 1.431(5) .
C48 C49 1.506(6) .
C49 C50 1.526(7) .
