#------------------------------------------------------------------------------
#$Date: 2016-11-08 21:29:30 +0200 (Tue, 08 Nov 2016) $
#$Revision: 188080 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/63/7226361.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_7226361
loop_
_publ_author_name
'Li, Jie'
'Zhao, Yanxia'
'Dong, Yunhong'
'Yu, Yang'
'Cao, Liping'
'Wu, Biao'
_publ_section_title
;
 Supramolecular organic frameworks of cucurbit[n]uril-based
 [2]pseudorotaxanes in the crystalline state
;
_journal_issue                   41
_journal_name_full               CrystEngComm
_journal_page_first              7929
_journal_paper_doi               10.1039/C6CE01320A
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C99.5 H112.5 N56 O41'
_chemical_formula_weight         2748.95
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-08-17 deposited with the CCDC.
2016-08-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 124.6390(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.597(2)
_cell_length_b                   27.378(2)
_cell_length_c                   19.9414(15)
_cell_measurement_reflns_used    9281
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.01
_cell_measurement_theta_min      2.27
_cell_volume                     12845.3(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 'fine-focus sealed tube'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            41095
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.032
_diffrn_reflns_theta_max         25.032
_diffrn_reflns_theta_min         1.488
_exptl_absorpt_coefficient_mu    0.113
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5718
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.250
_exptl_transmission_factor_max   0.7452
_exptl_transmission_factor_min   0.6898
_refine_diff_density_max         1.474
_refine_diff_density_min         -0.923
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     923
_refine_ls_number_reflns         11485
_refine_ls_number_restraints     137
_refine_ls_restrained_S_all      8.855
_refine_ls_R_factor_all          0.1041
_refine_ls_R_factor_gt           0.0801
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1389P)²+19.7049P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2379
_refine_ls_wR_factor_ref         0.2553
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7988
_reflns_number_total             11485
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ce01320a2.cif
_cod_data_source_block           02
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7226360--7226362.cif.
;
_cod_original_formula_sum        'C99.50 H112.50 N56 O41'
_cod_database_code               7226361
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.967
_shelx_estimated_absorpt_t_max   0.972
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
C1 C 0.4039(2) 0.0000 1.2067(4) 0.067(2) Uani 1 2 d S T P . .
C2 C 0.43165(19) 0.0281(3) 1.1226(3) 0.088(2) Uani 1 1 d . . . . .
H2 H 0.4701 0.0410 1.1472 0.105 Uiso 1 1 calc R U . . .
C3 C 0.3785(2) 0.0000 0.9901(4) 0.0466(13) Uani 1 2 d S T P . .
C4 C 0.4060(3) 0.0900(3) 1.1952(3) 0.095(2) Uani 1 1 d . . . . .
H4A H 0.4087 0.0890 1.2459 0.114 Uiso 1 1 calc R U . . .
H4B H 0.4379 0.1089 1.2046 0.114 Uiso 1 1 calc R U . . .
C5 C 0.3864(3) 0.0888(2) 1.0056(3) 0.0840(19) Uani 1 1 d . . . . .
H5A H 0.3783 0.0872 0.9514 0.101 Uiso 1 1 calc R U . . .
H5B H 0.4211 0.1074 1.0398 0.101 Uiso 1 1 calc R U . . .
C6 C 0.3476(3) 0.1428(2) 1.0689(3) 0.0829(15) Uani 1 1 d . U . . .
H6 H 0.3784 0.1666 1.0888 0.099 Uiso 1 1 calc R U . . .
C7 C 0.3116(2) 0.12306(18) 1.1452(3) 0.0656(14) Uani 1 1 d . . . . .
C8 C 0.2898(3) 0.16835(18) 1.0311(3) 0.0784(15) Uani 1 1 d . U . . .
H8 H 0.2941 0.2039 1.0365 0.094 Uiso 1 1 calc R U . . .
C9 C 0.2904(3) 0.12510(17) 0.9297(4) 0.0735(17) Uani 1 1 d . . . . .
C10 C 0.2235(3) 0.17207(15) 1.0768(3) 0.0695(16) Uani 1 1 d . . . . .
H10A H 0.2297 0.1673 1.1294 0.083 Uiso 1 1 calc R U . . .
H10B H 0.2241 0.2069 1.0686 0.083 Uiso 1 1 calc R U . . .
C11 C 0.1371(3) 0.16928(15) 0.9318(3) 0.0738(17) Uani 1 1 d . . . . .
H11 H 0.1331 0.2049 0.9275 0.089 Uiso 1 1 calc R U . . .
C12 C 0.2035(4) 0.17251(17) 0.8840(4) 0.086(2) Uani 1 1 d . . . . .
H12A H 0.1971 0.1670 0.8314 0.104 Uiso 1 1 calc R U . . .
H12B H 0.2032 0.2075 0.8914 0.104 Uiso 1 1 calc R U . . .
C13 C 0.1382(2) 0.12493(13) 1.0329(3) 0.0462(10) Uani 1 1 d . . . . .
C14 C 0.0797(3) 0.14403(16) 0.8945(3) 0.0682(16) Uani 1 1 d . . . . .
H14 H 0.0490 0.1679 0.8751 0.082 Uiso 1 1 calc R U . . .
C15 C 0.1165(2) 0.12322(14) 0.8191(3) 0.0618(14) Uani 1 1 d . . . . .
C16 C 0.0427(2) 0.0893(2) 0.9590(3) 0.0707(15) Uani 1 1 d . . . . .
H16A H 0.0077 0.1076 0.9251 0.085 Uiso 1 1 calc R U . . .
H16B H 0.0515 0.0884 1.0136 0.085 Uiso 1 1 calc R U . . .
C17 C 0.0219(2) 0.08936(17) 0.7697(3) 0.0669(15) Uani 1 1 d . . . . .
H17A H 0.0187 0.0874 0.7187 0.080 Uiso 1 1 calc R U . . .
H17B H -0.0107 0.1075 0.7595 0.080 Uiso 1 1 calc R U . . .
C18 C -0.00250(16) 0.02803(19) 0.8430(2) 0.0596(12) Uani 1 1 d . . . . .
H18 H -0.0410 0.0409 0.8178 0.071 Uiso 1 1 calc R U . . .
C19 C 0.02709(19) 0.0000 0.7617(3) 0.0372(11) Uani 1 2 d S T P . .
C20 C 0.0512(2) 0.0000 0.9776(3) 0.0553(17) Uani 1 2 d S T P . .
C21 C 0.42922(18) 0.23823(15) 0.7951(3) 0.0527(10) Uani 1 1 d . . . . .
H21 H 0.4579 0.2351 0.8538 0.063 Uiso 1 1 calc DR U . . .
C22 C 0.45674(17) 0.23666(14) 0.7477(2) 0.0465(9) Uani 1 1 d . . . . .
H22 H 0.4982 0.2337 0.7843 0.056 Uiso 1 1 calc R U . . .
C23 C 0.39535(18) 0.17031(14) 0.7102(2) 0.0476(9) Uani 1 1 d . . . . .
C24 C 0.41038(15) 0.31125(13) 0.7248(2) 0.0451(9) Uani 1 1 d . . . . .
C25 C 0.45838(15) 0.30084(12) 0.6550(2) 0.0414(9) Uani 1 1 d . . . . .
H25A H 0.4555 0.3362 0.6525 0.050 Uiso 1 1 calc R U . . .
H25B H 0.4981 0.2925 0.6817 0.050 Uiso 1 1 calc R U . . .
C26 C 0.44232(16) 0.23720(12) 0.5516(2) 0.0395(8) Uani 1 1 d . . . . .
H26 H 0.4831 0.2361 0.5747 0.047 Uiso 1 1 calc R U . . .
C27 C 0.45024(18) 0.17284(13) 0.6499(3) 0.0455(9) Uani 1 1 d . . . . .
H27A H 0.4431 0.1380 0.6452 0.055 Uiso 1 1 calc R U . . .
H27B H 0.4910 0.1775 0.6795 0.055 Uiso 1 1 calc R U . . .
C28 C 0.39302(15) 0.31134(12) 0.5065(2) 0.0399(8) Uani 1 1 d . . . . .
C29 C 0.40650(16) 0.23873(12) 0.4583(2) 0.0396(8) Uani 1 1 d . . . . .
H29 H 0.4303 0.2360 0.4375 0.047 Uiso 1 1 calc R U . . .
C30 C 0.38155(16) 0.16951(12) 0.5002(2) 0.0394(8) Uani 1 1 d . . . . .
C31 C 0.34670(18) 0.30729(13) 0.3580(3) 0.0492(10) Uani 1 1 d . . . . .
H31A H 0.3649 0.2981 0.3310 0.059 Uiso 1 1 calc R U . . .
H31B H 0.3484 0.3426 0.3631 0.059 Uiso 1 1 calc R U . . .
C32 C 0.33266(17) 0.17938(12) 0.3513(2) 0.0424(9) Uani 1 1 d . . . . .
H32A H 0.3520 0.1843 0.3246 0.051 Uiso 1 1 calc R U . . .
H32B H 0.3269 0.1445 0.3523 0.051 Uiso 1 1 calc R U . . .
C33 C 0.26795(17) 0.24819(12) 0.2595(2) 0.0435(9) Uani 1 1 d . . . . .
H33 H 0.2817 0.2460 0.2244 0.052 Uiso 1 1 calc R U . . .
C34 C 0.24440(18) 0.32206(13) 0.2923(2) 0.0459(9) Uani 1 1 d . . . . .
C35 C 0.20207(18) 0.25325(14) 0.2085(3) 0.0499(10) Uani 1 1 d . . . . .
H35 H 0.1859 0.2548 0.1500 0.060 Uiso 1 1 calc R U . . .
C36 C 0.22853(18) 0.18055(14) 0.2819(3) 0.0456(10) Uani 1 1 d . . . . .
C37 C 0.12571(19) 0.19470(16) 0.1881(3) 0.0587(12) Uani 1 1 d . . . . .
H37A H 0.1246 0.1593 0.1896 0.070 Uiso 1 1 calc R U . . .
H37B H 0.1046 0.2045 0.1313 0.070 Uiso 1 1 calc R U . . .
C38 C 0.13919(19) 0.32140(15) 0.2021(2) 0.0510(10) Uani 1 1 d . . . . .
H38A H 0.1441 0.3564 0.2103 0.061 Uiso 1 1 calc R U . . .
H38B H 0.1161 0.3154 0.1438 0.061 Uiso 1 1 calc R U . . .
C39 C 0.2010(2) 0.45735(17) 0.3908(3) 0.0574(12) Uani 1 1 d . . . . .
H39 H 0.2004 0.4282 0.3665 0.069 Uiso 1 1 calc R U . . .
C40 C 0.20215(19) 0.45679(15) 0.4609(3) 0.0516(10) Uani 1 1 d . . . . .
H40 H 0.2018 0.4271 0.4833 0.062 Uiso 1 1 calc R U . . .
C41 C 0.20380(19) 0.5000 0.4978(3) 0.0340(11) Uani 1 2 d S T P . .
C42 C 0.20800(19) 0.5000 0.5754(3) 0.0346(11) Uani 1 2 d S T P . .
C43 C 0.2123(3) 0.45741(15) 0.6149(3) 0.0797(18) Uani 1 1 d . . . . .
H43 H 0.2122 0.4275 0.5927 0.096 Uiso 1 1 calc R U . . .
C44 C 0.2168(3) 0.45911(17) 0.6871(3) 0.0830(19) Uani 1 1 d . . . . .
H44 H 0.2184 0.4299 0.7121 0.100 Uiso 1 1 calc R U . . .
C45 C 0.2281(2) 0.5000 0.8029(3) 0.0432(12) Uani 1 2 d S T P . .
H45A H 0.2104 0.5287 0.8079 0.052 Uiso 0.5 1 calc R U P . .
H45B H 0.2104 0.4713 0.8079 0.052 Uiso 0.5 1 calc R U P . .
C46 C 0.2876(3) 0.5000 0.8669(4) 0.076(2) Uani 1 2 d S T P B .
H46A H 0.3052 0.5286 0.8615 0.091 Uiso 0.5 1 calc R U P . .
H46B H 0.3052 0.4714 0.8615 0.091 Uiso 0.5 1 calc R U P . .
C47 C 0.2983(6) 0.5000 0.9505(8) 0.137(4) Uiso 1 2 d DS . P . .
H47A H 0.3392 0.4980 0.9895 0.164 Uiso 0.5 1 calc R U P A -1
H48A H 0.2871 0.5320 0.9574 0.164 Uiso 0.5 1 calc R U P A -1
C58 C 0.2774(3) 0.4698(3) 0.9728(5) 0.0483(18) Uiso 0.5 1 d D . P B -1
H58A H 0.2900 0.4768 1.0278 0.072 Uiso 0.5 1 calc R U P B -1
H58B H 0.2367 0.4718 0.9377 0.072 Uiso 0.5 1 calc R U P B -1
H58C H 0.2893 0.4375 0.9701 0.072 Uiso 0.5 1 calc R U P B -1
C48 C 0.14516(15) 0.04270(13) 0.3643(2) 0.0363(8) Uani 1 1 d . . . . .
H48 H 0.1445 0.0719 0.3399 0.044 Uiso 1 1 calc R U . . .
C49 C 0.14586(15) 0.04362(12) 0.4335(2) 0.0355(8) Uani 1 1 d . . . . .
H49 H 0.1453 0.0734 0.4555 0.043 Uiso 1 1 calc R U . . .
C50 C 0.14738(19) 0.0000 0.4712(3) 0.0298(10) Uani 1 2 d S T P . .
C51 C 0.15133(19) 0.0000 0.5486(3) 0.0285(10) Uani 1 2 d S T P . .
C52 C 0.1545(2) 0.04288(14) 0.5871(3) 0.0633(14) Uani 1 1 d . . . . .
H52 H 0.1550 0.0727 0.5651 0.076 Uiso 1 1 calc R U . . .
C53 C 0.1570(3) 0.04153(14) 0.6576(3) 0.0672(15) Uani 1 1 d . . . . .
H53 H 0.1582 0.0708 0.6822 0.081 Uiso 1 1 calc R U . . .
C54 C 0.1617(2) 0.0000 0.7692(3) 0.0338(11) Uani 1 2 d S T P D .
H54A H 0.1429 0.0287 0.7717 0.041 Uiso 0.5 1 calc R U P . .
H54B H 0.1429 -0.0287 0.7717 0.041 Uiso 0.5 1 calc R U P . .
N1 N 0.41012(16) 0.0401(2) 1.1724(2) 0.0775(14) Uani 1 1 d . . . . .
N2 N 0.39494(18) 0.04057(17) 1.0373(2) 0.0685(12) Uani 1 1 d . . . . .
N3 N 0.3548(2) 0.11405(16) 1.1352(3) 0.0754(14) Uani 1 1 d . . . . .
N4 N 0.3402(2) 0.11372(16) 1.0017(3) 0.0779(14) Uani 1 1 d . . . . .
N5 N 0.2701(2) 0.14920(13) 1.0780(3) 0.0663(12) Uani 1 1 d . . . . .
N6 N 0.2580(3) 0.15357(15) 0.9463(3) 0.0774(15) Uani 1 1 d . . . . .
N7 N 0.1691(2) 0.15348(11) 1.0153(2) 0.0604(11) Uani 1 1 d . . . . .
N8 N 0.1576(2) 0.15040(12) 0.8843(2) 0.0671(12) Uani 1 1 d . . . . .
N9 N 0.08745(16) 0.11479(12) 0.9613(2) 0.0504(9) Uani 1 1 d . . . . .
N10 N 0.0723(2) 0.11561(13) 0.8273(2) 0.0641(12) Uani 1 1 d . . . . .
N11 N 0.03351(14) 0.04037(17) 0.9285(2) 0.0566(10) Uani 1 1 d . . . . .
N12 N 0.01981(15) 0.04060(13) 0.79531(19) 0.0534(9) Uani 1 1 d . . . . .
N13 N 0.40231(15) 0.28527(12) 0.7756(2) 0.0516(9) Uani 1 1 d . . . . .
N14 N 0.39054(14) 0.19651(11) 0.7639(2) 0.0463(8) Uani 1 1 d . . . . .
N15 N 0.43961(13) 0.28292(11) 0.7042(2) 0.0454(8) Uani 1 1 d . . . . .
N16 N 0.43102(15) 0.19402(11) 0.6964(2) 0.0485(8) Uani 1 1 d . . . . .
N17 N 0.42694(13) 0.28201(10) 0.5734(2) 0.0431(7) Uani 1 1 d . . . . .
N18 N 0.42343(13) 0.19306(10) 0.56916(19) 0.0385(7) Uani 1 1 d . . . . .
N19 N 0.37778(12) 0.28609(10) 0.43809(19) 0.0370(7) Uani 1 1 d . . . . .
N20 N 0.36877(14) 0.19696(10) 0.43436(19) 0.0405(7) Uani 1 1 d . . . . .
N21 N 0.28769(15) 0.29225(11) 0.3079(2) 0.0519(9) Uani 1 1 d . . . . .
N22 N 0.27806(14) 0.20308(11) 0.3042(2) 0.0434(8) Uani 1 1 d . . . . .
N23 N 0.19430(15) 0.29908(11) 0.2373(2) 0.0455(8) Uani 1 1 d . . . . .
N24 N 0.18414(15) 0.21003(12) 0.2281(2) 0.0525(9) Uani 1 1 d . . . . .
N25 N 0.20074(19) 0.5000 0.3581(3) 0.0494(12) Uani 1 2 d S T P . .
N26 N 0.21901(18) 0.5000 0.7217(3) 0.0395(10) Uani 1 2 d S T P . .
N27 N 0.14540(16) 0.0000 0.3316(2) 0.0338(9) Uani 1 2 d S T P . .
N28 N 0.15792(16) 0.0000 0.6919(2) 0.0306(8) Uani 1 2 d S T P . .
N29 N 0.39425(12) 0.23518(11) 0.23017(19) 0.0380(7) Uani 1 1 d D U . . .
N30 N 0.41459(14) 0.22995(11) 0.0159(2) 0.0412(7) Uani 1 1 d D U . . .
O1 O 0.35031(15) 0.0000 0.9142(2) 0.0447(9) Uani 1 2 d S T P . .
O2 O 0.39352(19) 0.0000 1.2574(3) 0.0792(15) Uani 1 2 d S T P . .
O3 O 0.30983(15) 0.10972(12) 1.20180(18) 0.0683(10) Uani 1 1 d . . . . .
O4 O 0.2758(2) 0.11196(11) 0.8620(2) 0.0836(12) Uani 1 1 d . . . . .
O5 O 0.15342(12) 0.11083(10) 1.10038(16) 0.0458(6) Uani 1 1 d . . . . .
O6 O 0.11858(16) 0.10832(10) 0.76320(17) 0.0652(9) Uani 1 1 d . . . . .
O7 O 0.07652(16) 0.0000 1.0515(2) 0.0612(12) Uani 1 2 d S T P . .
O8 O 0.03771(14) 0.0000 0.71113(19) 0.0378(8) Uani 1 2 d S T P . .
O9 O 0.39532(12) 0.35344(9) 0.7021(2) 0.0577(8) Uani 1 1 d . . . . .
O10 O 0.37153(14) 0.13124(10) 0.67946(19) 0.0581(8) Uani 1 1 d . . . . .
O11 O 0.38048(12) 0.35395(9) 0.50834(17) 0.0496(7) Uani 1 1 d . . . . .
O12 O 0.36057(13) 0.13020(9) 0.49763(17) 0.0476(7) Uani 1 1 d . . . . .
O13 O 0.24969(13) 0.36272(8) 0.32111(16) 0.0487(7) Uani 1 1 d . . . . .
O14 O 0.22461(13) 0.14023(10) 0.30486(18) 0.0525(7) Uani 1 1 d . . . . .
O16 O 0.34384(13) 0.22392(13) 0.1913(2) 0.0814(11) Uani 1 1 d D U . . .
O18 O 0.36230(18) 0.22504(14) -0.0155(2) 0.0866(11) Uani 1 1 d D U . . .
O21 O 0.5000 0.3176(2) 0.0000 0.126(3) Uani 1 2 d DS T P . .
H21B H 0.4697 0.3221 0.0046 0.151 Uiso 0.5 1 d DR U P . .
O23 O 0.13684(17) 0.05717(12) 0.2101(2) 0.0717(10) Uani 1 1 d D . . . .
H23A H 0.1166 0.0421 0.1655 0.108 Uiso 1 1 d DR U . . .
H23B H 0.1502 0.0861 0.2189 0.108 Uiso 1 1 d DR U . . .
C55 C 0.2218(3) 0.0000 0.8386(4) 0.0602(17) Uani 1 2 d S T P . .
H55A H 0.2429 0.0229 0.8283 0.072 Uiso 0.5 1 calc R U P C -1
H55B H 0.2379 -0.0323 0.8448 0.072 Uiso 0.5 1 calc R U P C -1
C56 C 0.2275(3) 0.0149(2) 0.9202(4) 0.0402(9) Uani 0.5 1 d . U P D -1
H56A H 0.2671 0.0185 0.9651 0.048 Uiso 0.5 1 calc R U P D -1
H56B H 0.2078 0.0454 0.9130 0.048 Uiso 0.5 1 calc R U P D -1
C57 C 0.2002(3) -0.0267(3) 0.9354(5) 0.0402(9) Uani 0.5 1 d . U P D -1
H57A H 0.2019 -0.0204 0.9841 0.060 Uiso 0.5 1 calc R U P D -1
H57B H 0.1612 -0.0297 0.8900 0.060 Uiso 0.5 1 calc R U P D -1
H57C H 0.2200 -0.0565 0.9417 0.060 Uiso 0.5 1 calc R U P D -1
O22 O 0.1904(2) 0.44605(11) 0.2303(2) 0.0874(13) Uani 1 1 d D . . . .
H22A H 0.2306 0.4586 0.2658 0.131 Uiso 1 1 d DR U . . .
H22B H 0.1613 0.4447 0.2084 0.131 Uiso 1 1 d DR U . . .
O26A O 0.4294(3) 0.2708(2) 0.0092(7) 0.124(3) Uiso 0.677(11) 1 d D U P E 1
O20A O 0.4476(2) 0.1967(2) 0.0567(4) 0.091(2) Uiso 0.677(11) 1 d D U P E 1
O26B O 0.4439(3) 0.2647(3) 0.0517(7) 0.062(3) Uiso 0.323(11) 1 d D U P E 2
O20B O 0.4368(5) 0.1960(5) -0.0025(11) 0.126(6) Uiso 0.323(11) 1 d D U P E 2
O15A O 0.4167(2) 0.2584(2) 0.2942(3) 0.072(2) Uiso 0.541(9) 1 d D U P F 1
O17A O 0.4156(2) 0.2363(2) 0.1909(3) 0.0538(17) Uiso 0.541(9) 1 d D U P F 1
O15B O 0.4251(2) 0.2175(3) 0.2991(4) 0.065(2) Uiso 0.459(9) 1 d D U P F 2
O17B O 0.4140(3) 0.2608(4) 0.2023(6) 0.098(3) Uiso 0.459(9) 1 d D U P F 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
O2 C1 N1 126.0(3) . 6
O2 C1 N1 126.0(3) . .
N1 C1 N1 107.9(6) 6 .
N2 C2 N1 116.1(4) . .
N2 C2 C2 103.7(3) . 6
N1 C2 C2 102.9(3) . 6
N2 C2 H2 111.2 . .
N1 C2 H2 111.2 . .
C2 C2 H2 111.2 6 .
O1 C3 N2 125.0(3) . 6
O1 C3 N2 125.0(3) . .
N2 C3 N2 110.0(5) 6 .
N3 C4 N1 113.4(4) . .
N3 C4 H4A 108.9 . .
N1 C4 H4A 108.9 . .
N3 C4 H4B 108.9 . .
N1 C4 H4B 108.9 . .
H4A C4 H4B 107.7 . .
N2 C5 N4 112.4(4) . .
N2 C5 H5A 109.1 . .
N4 C5 H5A 109.1 . .
N2 C5 H5B 109.1 . .
N4 C5 H5B 109.1 . .
H5A C5 H5B 107.9 . .
N3 C6 N4 114.2(4) . .
N3 C6 C8 104.4(4) . .
N4 C6 C8 104.0(5) . .
N3 C6 H6 111.3 . .
N4 C6 H6 111.3 . .
C8 C6 H6 111.3 . .
O3 C7 N3 126.5(6) . .
O3 C7 N5 126.1(5) . .
N3 C7 N5 107.3(4) . .
N5 C8 N6 116.1(4) . .
N5 C8 C6 103.0(5) . .
N6 C8 C6 103.3(4) . .
N5 C8 H8 111.3 . .
N6 C8 H8 111.3 . .
C6 C8 H8 111.3 . .
O4 C9 N4 126.5(6) . .
O4 C9 N6 125.1(7) . .
N4 C9 N6 108.4(4) . .
N7 C10 N5 113.7(3) . .
N7 C10 H10A 108.8 . .
N5 C10 H10A 108.8 . .
N7 C10 H10B 108.8 . .
N5 C10 H10B 108.8 . .
H10A C10 H10B 107.7 . .
N7 C11 N8 114.8(4) . .
N7 C11 C14 103.1(4) . .
N8 C11 C14 103.9(4) . .
N7 C11 H11 111.5 . .
N8 C11 H11 111.5 . .
C14 C11 H11 111.5 . .
N6 C12 N8 112.9(4) . .
N6 C12 H12A 109.0 . .
N8 C12 H12A 109.0 . .
N6 C12 H12B 109.0 . .
N8 C12 H12B 109.0 . .
H12A C12 H12B 107.8 . .
O5 C13 N7 126.0(4) . .
O5 C13 N9 126.2(4) . .
N7 C13 N9 107.8(3) . .
N10 C14 N9 114.4(3) . .
N10 C14 C11 104.0(4) . .
N9 C14 C11 103.9(4) . .
N10 C14 H14 111.3 . .
N9 C14 H14 111.3 . .
C11 C14 H14 111.3 . .
O6 C15 N10 125.6(5) . .
O6 C15 N8 125.8(5) . .
N10 C15 N8 108.7(4) . .
N9 C16 N11 114.4(3) . .
N9 C16 H16A 108.7 . .
N11 C16 H16A 108.7 . .
N9 C16 H16B 108.7 . .
N11 C16 H16B 108.7 . .
H16A C16 H16B 107.6 . .
N10 C17 N12 114.0(3) . .
N10 C17 H17A 108.7 . .
N12 C17 H17A 108.7 . .
N10 C17 H17B 108.7 . .
N12 C17 H17B 108.7 . .
H17A C17 H17B 107.6 . .
N11 C18 N12 115.7(4) . .
N11 C18 C18 103.5(3) . 6
N12 C18 C18 103.7(2) . 6
N11 C18 H18 111.1 . .
N12 C18 H18 111.1 . .
C18 C18 H18 111.1 6 .
O8 C19 N12 126.0(2) . 6
O8 C19 N12 126.0(2) . .
N12 C19 N12 108.1(4) 6 .
O7 C20 N11 126.1(2) . .
O7 C20 N11 126.1(2) . 6
N11 C20 N11 107.8(5) . 6
N13 C21 N14 115.3(3) . .
N13 C21 C22 104.0(3) . .
N14 C21 C22 104.2(3) . .
N13 C21 H21 111.0 . .
N14 C21 H21 111.0 . .
C22 C21 H21 111.0 . .
N16 C22 N15 114.6(3) . .
N16 C22 C21 103.0(3) . .
N15 C22 C21 103.1(3) . .
N16 C22 H22 111.8 . .
N15 C22 H22 111.8 . .
C21 C22 H22 111.8 . .
O10 C23 N16 125.5(4) . .
O10 C23 N14 125.2(4) . .
N16 C23 N14 109.3(3) . .
O9 C24 N13 126.4(4) . .
O9 C24 N15 124.9(4) . .
N13 C24 N15 108.6(3) . .
N17 C25 N15 114.4(3) . .
N17 C25 H25A 108.7 . .
N15 C25 H25A 108.7 . .
N17 C25 H25B 108.7 . .
N15 C25 H25B 108.7 . .
H25A C25 H25B 107.6 . .
N18 C26 N17 114.5(3) . .
N18 C26 C29 103.5(3) . .
N17 C26 C29 103.5(3) . .
N18 C26 H26 111.6 . .
N17 C26 H26 111.6 . .
C29 C26 H26 111.6 . .
N16 C27 N18 114.1(3) . .
N16 C27 H27A 108.7 . .
N18 C27 H27A 108.7 . .
N16 C27 H27B 108.7 . .
N18 C27 H27B 108.7 . .
H27A C27 H27B 107.6 . .
O11 C28 N19 125.4(4) . .
O11 C28 N17 125.7(3) . .
N19 C28 N17 108.8(3) . .
N20 C29 N19 114.2(3) . .
N20 C29 C26 103.7(3) . .
N19 C29 C26 104.0(3) . .
N20 C29 H29 111.5 . .
N19 C29 H29 111.5 . .
C26 C29 H29 111.5 . .
O12 C30 N18 126.0(4) . .
O12 C30 N20 125.9(4) . .
N18 C30 N20 108.0(3) . .
N19 C31 N21 113.3(3) . .
N19 C31 H31A 108.9 . .
N21 C31 H31A 108.9 . .
N19 C31 H31B 108.9 . .
N21 C31 H31B 108.9 . .
H31A C31 H31B 107.7 . .
N22 C32 N20 113.6(3) . .
N22 C32 H32A 108.8 . .
N20 C32 H32A 108.8 . .
N22 C32 H32B 108.8 . .
N20 C32 H32B 108.8 . .
H32A C32 H32B 107.7 . .
N21 C33 N22 115.8(3) . .
N21 C33 C35 103.3(3) . .
N22 C33 C35 102.8(3) . .
N21 C33 H33 111.4 . .
N22 C33 H33 111.4 . .
C35 C33 H33 111.4 . .
O13 C34 N21 125.8(4) . .
O13 C34 N23 126.2(4) . .
N21 C34 N23 108.0(3) . .
N24 C35 N23 116.6(3) . .
N24 C35 C33 103.6(3) . .
N23 C35 C33 102.6(3) . .
N24 C35 H35 111.1 . .
N23 C35 H35 111.1 . .
C33 C35 H35 111.1 . .
O14 C36 N24 125.8(4) . .
O14 C36 N22 125.7(4) . .
N24 C36 N22 108.6(3) . .
N24 C37 N13 113.9(3) . 7_556
N24 C37 H37A 108.8 . .
N13 C37 H37A 108.8 7_556 .
N24 C37 H37B 108.8 . .
N13 C37 H37B 108.8 7_556 .
H37A C37 H37B 107.7 . .
N14 C38 N23 113.5(3) 7_556 .
N14 C38 H38A 108.9 7_556 .
N23 C38 H38A 108.9 . .
N14 C38 H38B 108.9 7_556 .
N23 C38 H38B 108.9 . .
H38A C38 H38B 107.7 . .
N25 C39 C40 119.7(4) . .
N25 C39 H39 120.2 . .
C40 C39 H39 120.2 . .
C39 C40 C41 120.3(4) . .
C39 C40 H40 119.8 . .
C41 C40 H40 119.8 . .
C40 C41 C40 118.0(5) 6_565 .
C40 C41 C42 121.0(2) 6_565 .
C40 C41 C42 121.0(2) . .
C43 C42 C43 116.4(5) 6_565 .
C43 C42 C41 121.7(3) 6_565 .
C43 C42 C41 121.7(3) . .
C44 C43 C42 119.8(4) . .
C44 C43 H43 120.1 . .
C42 C43 H43 120.1 . .
N26 C44 C43 122.4(4) . .
N26 C44 H44 118.8 . .
C43 C44 H44 118.8 . .
C46 C45 N26 110.7(4) . .
C46 C45 H45A 109.5 . .
N26 C45 H45A 109.5 . .
C46 C45 H45B 109.5 . .
N26 C45 H45B 109.5 . .
H45A C45 H45B 108.1 . .
C45 C46 C47 112.1(7) . .
C45 C46 H46A 109.2 . .
C47 C46 H46A 109.2 . .
C45 C46 H46B 109.2 . .
C47 C46 H46B 109.2 . .
H46A C46 H46B 107.9 . .
C58 C47 C58 83.4(11) . 6_565
C58 C47 C46 123.9(9) . .
C58 C47 C46 123.9(9) 6_565 .
C58 C47 H47A 106.4 . .
C58 C47 H47A 110.9 6_565 .
C46 C47 H47A 106.4 . .
C58 C47 H48A 106.4 . .
C58 C47 H48A 23.2 6_565 .
C46 C47 H48A 106.4 . .
H47A C47 H48A 106.4 . .
C47 C58 H58A 109.5 . .
C47 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C47 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
N27 C48 C49 120.3(3) . .
N27 C48 H48 119.8 . .
C49 C48 H48 119.8 . .
C48 C49 C50 120.3(3) . .
C48 C49 H49 119.9 . .
C50 C49 H49 119.9 . .
C49 C50 C49 117.3(4) . 6
C49 C50 C51 121.4(2) . .
C49 C50 C51 121.3(2) 6 .
C52 C51 C52 116.9(5) . 6
C52 C51 C50 121.5(2) . .
C52 C51 C50 121.5(2) 6 .
C53 C52 C51 119.9(4) . .
C53 C52 H52 120.0 . .
C51 C52 H52 120.0 . .
N28 C53 C52 122.0(4) . .
N28 C53 H53 119.0 . .
C52 C53 H53 119.0 . .
C55 C54 N28 109.5(4) . .
C55 C54 H54A 109.8 . .
N28 C54 H54A 109.8 . .
C55 C54 H54B 109.8 . .
N28 C54 H54B 109.8 . .
H54A C54 H54B 108.2 . .
C1 N1 C4 122.8(4) . .
C1 N1 C2 112.6(5) . .
C4 N1 C2 123.7(5) . .
C3 N2 C5 123.2(4) . .
C3 N2 C2 111.0(5) . .
C5 N2 C2 124.7(4) . .
C7 N3 C4 122.6(4) . .
C7 N3 C6 111.2(5) . .
C4 N3 C6 124.3(5) . .
C9 N4 C5 122.5(4) . .
C9 N4 C6 111.1(5) . .
C5 N4 C6 123.5(5) . .
C7 N5 C8 112.4(5) . .
C7 N5 C10 120.7(4) . .
C8 N5 C10 121.6(5) . .
C9 N6 C12 122.9(4) . .
C9 N6 C8 112.0(6) . .
C12 N6 C8 124.3(5) . .
C13 N7 C10 122.3(4) . .
C13 N7 C11 113.1(5) . .
C10 N7 C11 123.8(4) . .
C15 N8 C12 120.9(4) . .
C15 N8 C11 111.2(5) . .
C12 N8 C11 123.5(4) . .
C13 N9 C16 122.0(3) . .
C13 N9 C14 111.3(4) . .
C16 N9 C14 124.6(4) . .
C15 N10 C17 123.8(4) . .
C15 N10 C14 111.4(5) . .
C17 N10 C14 124.1(5) . .
C20 N11 C16 123.3(3) . .
C20 N11 C18 112.4(4) . .
C16 N11 C18 123.7(4) . .
C19 N12 C17 121.9(3) . .
C19 N12 C18 111.8(4) . .
C17 N12 C18 124.8(3) . .
C24 N13 C21 112.2(3) . .
C24 N13 C37 123.2(4) . 7_556
C21 N13 C37 124.4(4) . 7_556
C23 N14 C38 122.8(3) . 7_556
C23 N14 C21 110.9(3) . .
C38 N14 C21 124.9(3) 7_556 .
C24 N15 C25 122.6(3) . .
C24 N15 C22 111.8(3) . .
C25 N15 C22 124.9(3) . .
C23 N16 C27 122.8(3) . .
C23 N16 C22 112.3(3) . .
C27 N16 C22 123.6(3) . .
C28 N17 C25 122.1(3) . .
C28 N17 C26 111.7(3) . .
C25 N17 C26 122.8(3) . .
C30 N18 C27 123.2(3) . .
C30 N18 C26 112.6(3) . .
C27 N18 C26 123.8(3) . .
C28 N19 C31 123.5(3) . .
C28 N19 C29 111.4(3) . .
C31 N19 C29 124.0(3) . .
C30 N20 C32 122.8(3) . .
C30 N20 C29 111.9(3) . .
C32 N20 C29 123.4(3) . .
C34 N21 C31 122.5(3) . .
C34 N21 C33 112.9(3) . .
C31 N21 C33 123.9(3) . .
C36 N22 C32 123.2(3) . .
C36 N22 C33 112.1(3) . .
C32 N22 C33 123.2(3) . .
C34 N23 C38 123.5(3) . .
C34 N23 C35 113.0(3) . .
C38 N23 C35 122.9(3) . .
C36 N24 C35 112.7(3) . .
C36 N24 C37 122.0(4) . .
C35 N24 C37 124.8(4) . .
C39 N25 C39 121.9(5) . 6_565
C44 N26 C44 119.1(5) 6_565 .
C44 N26 C45 120.4(3) 6_565 .
C44 N26 C45 120.4(3) . .
C48 N27 C48 121.4(4) . 6
C53 N28 C53 119.0(4) . 6
C53 N28 C54 120.5(2) . .
C53 N28 C54 120.5(2) 6 .
O17B N29 O16 122.8(5) . .
O16 N29 O15A 121.2(4) . .
O16 N29 O17A 115.5(4) . .
O15A N29 O17A 119.4(4) . .
O17B N29 O15B 120.8(5) . .
O16 N29 O15B 116.4(4) . .
O20A N30 O26A 124.3(5) . .
O26B N30 O18 127.7(5) . .
O20A N30 O18 119.9(4) . .
O26A N30 O18 115.4(5) . .
O26B N30 O20B 116.8(6) . .
O18 N30 O20B 114.8(5) . .
H23A O23 H23B 129.0 . .
C54 C55 C56 110.2(5) . .
C54 C55 H55A 109.6 . .
C56 C55 H55A 109.6 . .
C54 C55 H55B 109.6 . .
C56 C55 H55B 109.6 . .
H55A C55 H55B 108.1 . .
C57 C56 C55 104.4(5) . .
C57 C56 H56A 110.9 . .
C55 C56 H56A 110.9 . .
C57 C56 H56B 110.9 . .
C55 C56 H56B 110.9 . .
H56A C56 H56B 108.9 . .
C56 C57 H57A 109.5 . .
C56 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
C56 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
H22A O22 H22B 161.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.206(8) .
C1 N1 1.357(6) 6
C1 N1 1.357(6) .
C2 N2 1.443(6) .
C2 N1 1.473(6) .
C2 C2 1.538(14) 6
C2 H2 0.9800 .
C3 O1 1.247(7) .
C3 N2 1.356(5) 6
C3 N2 1.356(5) .
C4 N3 1.420(9) .
C4 N1 1.466(9) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 N2 1.423(7) .
C5 N4 1.451(8) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 N3 1.449(7) .
C6 N4 1.466(6) .
C6 C8 1.542(9) .
C6 H6 0.9800 .
C7 O3 1.214(5) .
C7 N3 1.380(7) .
C7 N5 1.383(7) .
C8 N5 1.437(5) .
C8 N6 1.449(6) .
C8 H8 0.9800 .
C9 O4 1.219(6) .
C9 N4 1.363(8) .
C9 N6 1.387(7) .
C10 N7 1.420(7) .
C10 N5 1.459(7) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 N7 1.437(6) .
C11 N8 1.462(6) .
C11 C14 1.530(9) .
C11 H11 0.9800 .
C12 N6 1.429(9) .
C12 N8 1.448(8) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 O5 1.218(5) .
C13 N7 1.367(5) .
C13 N9 1.367(6) .
C14 N10 1.458(5) .
C14 N9 1.459(5) .
C14 H14 0.9800 .
C15 O6 1.221(5) .
C15 N10 1.377(7) .
C15 N8 1.374(7) .
C16 N9 1.436(6) .
C16 N11 1.433(7) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 N10 1.426(7) .
C17 N12 1.443(6) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 N11 1.444(5) .
C18 N12 1.456(5) .
C18 C18 1.535(11) 6
C18 H18 0.9800 .
C19 O8 1.208(6) .
C19 N12 1.373(4) 6
C19 N12 1.373(4) .
C20 O7 1.219(7) .
C20 N11 1.368(5) .
C20 N11 1.368(5) 6
C21 N13 1.436(5) .
C21 N14 1.460(5) .
C21 C22 1.535(6) .
C21 H21 0.9800 .
C22 N16 1.448(5) .
C22 N15 1.454(5) .
C22 H22 0.9800 .
C23 O10 1.228(5) .
C23 N16 1.362(5) .
C23 N14 1.360(5) .
C24 O9 1.226(5) .
C24 N13 1.362(5) .
C24 N15 1.363(5) .
C25 N17 1.435(5) .
C25 N15 1.445(5) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 N18 1.446(4) .
C26 N17 1.451(4) .
C26 C29 1.532(6) .
C26 H26 0.9800 .
C27 N16 1.442(5) .
C27 N18 1.443(5) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C28 O11 1.227(4) .
C28 N19 1.362(5) .
C28 N17 1.376(5) .
C29 N20 1.454(4) .
C29 N19 1.464(4) .
C29 H29 0.9800 .
C30 O12 1.219(4) .
C30 N18 1.367(5) .
C30 N20 1.370(5) .
C31 N19 1.436(5) .
C31 N21 1.449(5) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 N22 1.440(5) .
C32 N20 1.447(5) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 N21 1.444(5) .
C33 N22 1.453(5) .
C33 C35 1.557(6) .
C33 H33 0.9800 .
C34 O13 1.222(4) .
C34 N21 1.363(5) .
C34 N23 1.366(5) .
C35 N24 1.430(5) .
C35 N23 1.449(5) .
C35 H35 0.9800 .
C36 O14 1.225(5) .
C36 N24 1.365(6) .
C36 N22 1.367(5) .
C37 N24 1.445(6) .
C37 N13 1.458(5) 7_556
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C38 N14 1.443(5) 7_556
C38 N23 1.446(5) .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
C39 N25 1.336(5) .
C39 C40 1.378(6) .
C39 H39 0.9300 .
C40 C41 1.380(5) .
C40 H40 0.9300 .
C41 C40 1.380(5) 6_565
C41 C42 1.483(7) .
C42 C43 1.372(5) 6_565
C42 C43 1.372(5) .
C43 C44 1.371(6) .
C43 H43 0.9300 .
C44 N26 1.299(5) .
C44 H44 0.9300 .
C45 C46 1.434(9) .
C45 N26 1.486(6) .
C45 H45A 0.9700 .
C45 H45B 0.9700 .
C46 C47 1.513(14) .
C46 H46A 0.9700 .
C46 H46B 0.9700 .
C47 C58 1.242(10) .
C47 C58 1.242(10) 6_565
C47 H47A 0.9700 .
C47 H48A 0.9700 .
C58 H58A 0.9600 .
C58 H58B 0.9600 .
C58 H58C 0.9600 .
C48 N27 1.341(4) .
C48 C49 1.368(5) .
C48 H48 0.9300 .
C49 C50 1.399(4) .
C49 H49 0.9300 .
C50 C49 1.399(4) 6
C50 C51 1.482(6) .
C51 C52 1.377(4) .
C51 C52 1.377(4) 6
C52 C53 1.367(6) .
C52 H52 0.9300 .
C53 N28 1.320(4) .
C53 H53 0.9300 .
C54 C55 1.471(8) .
C54 N28 1.482(6) .
C54 H54A 0.9700 .
C54 H54B 0.9700 .
N13 C37 1.458(5) 7_556
N14 C38 1.443(5) 7_556
N25 C39 1.336(5) 6_565
N26 C44 1.299(5) 6_565
N27 C48 1.341(4) 6
N28 C53 1.320(4) 6
N29 O17B 1.217(7) .
N29 O16 1.226(4) .
N29 O15A 1.232(6) .
N29 O17A 1.237(5) .
N29 O15B 1.235(6) .
N30 O26B 1.199(7) .
N30 O20A 1.228(6) .
N30 O26A 1.229(6) .
N30 O18 1.258(5) .
N30 O20B 1.292(8) .
O21 H21B 0.9292 .
O23 H23A 0.8430 .
O23 H23B 0.8528 .
C55 C56 1.595(9) .
C55 H55A 0.9700 .
C55 H55B 0.9700 .
C56 C57 1.506(9) .
C56 H56A 0.9700 .
C56 H56B 0.9700 .
C57 H57A 0.9600 .
C57 H57B 0.9600 .
C57 H57C 0.9600 .
O22 H22A 1.0085 .
O22 H22B 0.6858 .
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_4
N3 C6 C8 N5 -2.6(4) . .
N4 C6 C8 N5 117.4(4) . .
N3 C6 C8 N6 -123.9(3) . .
N4 C6 C8 N6 -3.8(4) . .
N7 C11 C14 N10 -123.0(3) . .
N8 C11 C14 N10 -2.9(4) . .
N7 C11 C14 N9 -2.9(4) . .
N8 C11 C14 N9 117.2(3) . .
N13 C21 C22 N16 -121.8(3) . .
N14 C21 C22 N16 -0.7(4) . .
N13 C21 C22 N15 -2.3(4) . .
N14 C21 C22 N15 118.8(3) . .
N18 C26 C29 N20 3.9(3) . .
N17 C26 C29 N20 -115.9(3) . .
N18 C26 C29 N19 123.6(3) . .
N17 C26 C29 N19 3.8(3) . .
N21 C33 C35 N24 -123.3(3) . .
N22 C33 C35 N24 -2.4(4) . .
N21 C33 C35 N23 -1.5(4) . .
N22 C33 C35 N23 119.4(3) . .
N25 C39 C40 C41 -0.9(7) . .
C39 C40 C41 C40 2.3(8) . 6_565
C39 C40 C41 C42 -176.9(4) . .
C40 C41 C42 C43 -2.2(7) 6_565 6_565
C40 C41 C42 C43 176.9(5) . 6_565
C40 C41 C42 C43 -176.9(5) 6_565 .
C40 C41 C42 C43 2.2(7) . .
C43 C42 C43 C44 4.2(11) 6_565 .
C41 C42 C43 C44 179.2(5) . .
C42 C43 C44 N26 -2.2(10) . .
N26 C45 C46 C47 180.000(3) . .
C45 C46 C47 C58 53.2(10) . .
C45 C46 C47 C58 -53.2(10) . 6_565
N27 C48 C49 C50 0.6(6) . .
C48 C49 C50 C49 -2.5(7) . 6
C48 C49 C50 C51 176.6(4) . .
C49 C50 C51 C52 -1.0(7) . .
C49 C50 C51 C52 178.1(4) 6 .
C49 C50 C51 C52 -178.1(4) . 6
C49 C50 C51 C52 1.0(7) 6 6
C52 C51 C52 C53 -4.0(10) 6 .
C50 C51 C52 C53 178.8(5) . .
C51 C52 C53 N28 1.7(9) . .
O2 C1 N1 C4 1.4(9) . .
N1 C1 N1 C4 180.0(4) 6 .
O2 C1 N1 C2 170.7(5) . .
N1 C1 N1 C2 -10.7(6) 6 .
N3 C4 N1 C1 -106.3(6) . .
N3 C4 N1 C2 85.6(5) . .
N2 C2 N1 C1 118.9(5) . .
C2 C2 N1 C1 6.4(4) 6 .
N2 C2 N1 C4 -71.9(6) . .
C2 C2 N1 C4 175.6(4) 6 .
O1 C3 N2 C5 -6.3(8) . .
N2 C3 N2 C5 176.5(3) 6 .
O1 C3 N2 C2 -174.3(5) . .
N2 C3 N2 C2 8.6(6) 6 .
N4 C5 N2 C3 104.5(5) . .
N4 C5 N2 C2 -89.1(6) . .
N1 C2 N2 C3 -117.0(5) . .
C2 C2 N2 C3 -5.0(4) 6 .
N1 C2 N2 C5 75.2(6) . .
C2 C2 N2 C5 -172.8(4) 6 .
O3 C7 N3 C4 -4.7(7) . .
N5 C7 N3 C4 176.6(4) . .
O3 C7 N3 C6 -169.5(4) . .
N5 C7 N3 C6 11.8(5) . .
N1 C4 N3 C7 107.6(5) . .
N1 C4 N3 C6 -89.6(5) . .
N4 C6 N3 C7 -118.4(5) . .
C8 C6 N3 C7 -5.5(5) . .
N4 C6 N3 C4 77.1(7) . .
C8 C6 N3 C4 -170.0(4) . .
O4 C9 N4 C5 8.3(7) . .
N6 C9 N4 C5 -173.1(4) . .
O4 C9 N4 C6 169.9(4) . .
N6 C9 N4 C6 -11.5(5) . .
N2 C5 N4 C9 -111.6(5) . .
N2 C5 N4 C6 89.1(5) . .
N3 C6 N4 C9 122.6(5) . .
C8 C6 N4 C9 9.4(5) . .
N3 C6 N4 C5 -76.0(6) . .
C8 C6 N4 C5 170.8(4) . .
O3 C7 N5 C8 167.4(4) . .
N3 C7 N5 C8 -13.9(4) . .
O3 C7 N5 C10 12.6(6) . .
N3 C7 N5 C10 -168.8(3) . .
N6 C8 N5 C7 122.2(5) . .
C6 C8 N5 C7 10.1(4) . .
N6 C8 N5 C10 -83.2(6) . .
C6 C8 N5 C10 164.7(4) . .
N7 C10 N5 C7 -117.4(4) . .
N7 C10 N5 C8 90.1(4) . .
O4 C9 N6 C12 -2.3(7) . .
N4 C9 N6 C12 179.0(4) . .
O4 C9 N6 C8 -172.5(4) . .
N4 C9 N6 C8 8.8(5) . .
N8 C12 N6 C9 111.6(4) . .
N8 C12 N6 C8 -79.5(5) . .
N5 C8 N6 C9 -114.6(5) . .
C6 C8 N6 C9 -2.8(5) . .
N5 C8 N6 C12 75.4(7) . .
C6 C8 N6 C12 -172.7(4) . .
O5 C13 N7 C10 -2.7(6) . .
N9 C13 N7 C10 177.8(4) . .
O5 C13 N7 C11 -172.5(3) . .
N9 C13 N7 C11 8.0(4) . .
N5 C10 N7 C13 109.0(4) . .
N5 C10 N7 C11 -82.3(5) . .
N8 C11 N7 C13 -115.2(5) . .
C14 C11 N7 C13 -2.9(4) . .
N8 C11 N7 C10 75.2(5) . .
C14 C11 N7 C10 -172.5(4) . .
O6 C15 N8 C12 12.6(6) . .
N10 C15 N8 C12 -167.2(4) . .
O6 C15 N8 C11 169.8(4) . .
N10 C15 N8 C11 -10.0(4) . .
N6 C12 N8 C15 -116.3(5) . .
N6 C12 N8 C11 89.3(5) . .
N7 C11 N8 C15 119.7(5) . .
C14 C11 N8 C15 7.9(4) . .
N7 C11 N8 C12 -83.8(6) . .
C14 C11 N8 C12 164.4(5) . .
O5 C13 N9 C16 6.5(6) . .
N7 C13 N9 C16 -173.9(4) . .
O5 C13 N9 C14 170.5(3) . .
N7 C13 N9 C14 -9.9(4) . .
N11 C16 N9 C13 -108.4(4) . .
N11 C16 N9 C14 89.7(5) . .
N10 C14 N9 C13 120.6(5) . .
C11 C14 N9 C13 7.9(4) . .
N10 C14 N9 C16 -75.9(6) . .
C11 C14 N9 C16 171.4(4) . .
O6 C15 N10 C17 -0.9(6) . .
N8 C15 N10 C17 179.0(3) . .
O6 C15 N10 C14 -171.9(4) . .
N8 C15 N10 C14 8.0(4) . .
N12 C17 N10 C15 103.7(4) . .
N12 C17 N10 C14 -86.5(4) . .
N9 C14 N10 C15 -115.5(5) . .
C11 C14 N10 C15 -2.9(4) . .
N9 C14 N10 C17 73.5(6) . .
C11 C14 N10 C17 -173.9(4) . .
O7 C20 N11 C16 -0.3(7) . .
N11 C20 N11 C16 177.5(3) 6 .
O7 C20 N11 C18 -171.5(4) . .
N11 C20 N11 C18 6.4(5) 6 .
N9 C16 N11 C20 103.9(5) . .
N9 C16 N11 C18 -86.0(5) . .
N12 C18 N11 C20 -116.5(4) . .
C18 C18 N11 C20 -3.9(3) 6 .
N12 C18 N11 C16 72.4(5) . .
C18 C18 N11 C16 -175.0(3) 6 .
O8 C19 N12 C17 2.8(7) . .
N12 C19 N12 C17 -176.8(3) 6 .
O8 C19 N12 C18 169.6(4) . .
N12 C19 N12 C18 -10.0(5) 6 .
N10 C17 N12 C19 -106.6(4) . .
N10 C17 N12 C18 88.4(5) . .
N11 C18 N12 C19 118.6(4) . .
C18 C18 N12 C19 6.0(3) 6 .
N11 C18 N12 C17 -75.1(5) . .
C18 C18 N12 C17 172.4(4) 6 .
O9 C24 N13 C21 -175.2(4) . .
N15 C24 N13 C21 3.2(4) . .
O9 C24 N13 C37 -0.8(6) . 7_556
N15 C24 N13 C37 177.6(3) . 7_556
N14 C21 N13 C24 -113.8(4) . .
C22 C21 N13 C24 -0.4(4) . .
N14 C21 N13 C37 71.9(5) . 7_556
C22 C21 N13 C37 -174.7(3) . 7_556
O10 C23 N14 C38 6.6(6) . 7_556
N16 C23 N14 C38 -173.0(3) . 7_556
O10 C23 N14 C21 173.7(4) . .
N16 C23 N14 C21 -5.8(5) . .
N13 C21 N14 C23 117.3(4) . .
C22 C21 N14 C23 3.9(4) . .
N13 C21 N14 C38 -75.9(5) . 7_556
C22 C21 N14 C38 170.8(3) . 7_556
O9 C24 N15 C25 2.7(6) . .
N13 C24 N15 C25 -175.8(3) . .
O9 C24 N15 C22 173.6(3) . .
N13 C24 N15 C22 -4.9(4) . .
N17 C25 N15 C24 -107.2(4) . .
N17 C25 N15 C22 83.1(4) . .
N16 C22 N15 C24 115.6(4) . .
C21 C22 N15 C24 4.4(4) . .
N16 C22 N15 C25 -73.7(5) . .
C21 C22 N15 C25 175.1(3) . .
O10 C23 N16 C27 -7.1(7) . .
N14 C23 N16 C27 172.4(3) . .
O10 C23 N16 C22 -174.2(4) . .
N14 C23 N16 C22 5.4(5) . .
N18 C27 N16 C23 105.3(4) . .
N18 C27 N16 C22 -89.1(5) . .
N15 C22 N16 C23 -113.9(4) . .
C21 C22 N16 C23 -2.7(4) . .
N15 C22 N16 C27 79.2(5) . .
C21 C22 N16 C27 -169.6(4) . .
O11 C28 N17 C25 -8.9(6) . .
N19 C28 N17 C25 168.2(3) . .
O11 C28 N17 C26 -168.8(3) . .
N19 C28 N17 C26 8.3(4) . .
N15 C25 N17 C28 113.4(4) . .
N15 C25 N17 C26 -88.9(4) . .
N18 C26 N17 C28 -119.4(4) . .
C29 C26 N17 C28 -7.4(4) . .
N18 C26 N17 C25 80.9(4) . .
C29 C26 N17 C25 -167.1(3) . .
O12 C30 N18 C27 2.3(5) . .
N20 C30 N18 C27 -175.5(3) . .
O12 C30 N18 C26 175.4(3) . .
N20 C30 N18 C26 -2.4(4) . .
N16 C27 N18 C30 -103.4(4) . .
N16 C27 N18 C26 84.3(4) . .
N17 C26 N18 C30 110.9(4) . .
C29 C26 N18 C30 -1.1(4) . .
N17 C26 N18 C27 -76.1(4) . .
C29 C26 N18 C27 171.9(3) . .
O11 C28 N19 C31 3.1(6) . .
N17 C28 N19 C31 -174.1(3) . .
O11 C28 N19 C29 171.6(3) . .
N17 C28 N19 C29 -5.5(4) . .
N21 C31 N19 C28 -105.3(4) . .
N21 C31 N19 C29 87.6(4) . .
N20 C29 N19 C28 113.1(3) . .
C26 C29 N19 C28 0.8(4) . .
N20 C29 N19 C31 -78.4(4) . .
C26 C29 N19 C31 169.3(3) . .
O12 C30 N20 C32 -7.7(6) . .
N18 C30 N20 C32 170.1(3) . .
O12 C30 N20 C29 -172.6(3) . .
N18 C30 N20 C29 5.2(4) . .
N22 C32 N20 C30 109.4(4) . .
N22 C32 N20 C29 -87.5(4) . .
N19 C29 N20 C30 -118.1(3) . .
C26 C29 N20 C30 -5.7(4) . .
N19 C29 N20 C32 77.1(4) . .
C26 C29 N20 C32 -170.4(3) . .
O13 C34 N21 C31 -4.1(6) . .
N23 C34 N21 C31 174.1(3) . .
O13 C34 N21 C33 -175.1(4) . .
N23 C34 N21 C33 3.1(5) . .
N19 C31 N21 C34 104.2(4) . .
N19 C31 N21 C33 -85.8(5) . .
N22 C33 N21 C34 -112.5(4) . .
C35 C33 N21 C34 -0.9(4) . .
N22 C33 N21 C31 76.7(5) . .
C35 C33 N21 C31 -171.8(4) . .
O14 C36 N22 C32 7.5(6) . .
N24 C36 N22 C32 -171.1(3) . .
O14 C36 N22 C33 173.7(3) . .
N24 C36 N22 C33 -4.9(4) . .
N20 C32 N22 C36 -108.0(4) . .
N20 C32 N22 C33 87.3(4) . .
N21 C33 N22 C36 116.4(4) . .
C35 C33 N22 C36 4.5(4) . .
N21 C33 N22 C32 -77.4(4) . .
C35 C33 N22 C32 170.7(3) . .
O13 C34 N23 C38 2.8(6) . .
N21 C34 N23 C38 -175.4(3) . .
O13 C34 N23 C35 173.9(4) . .
N21 C34 N23 C35 -4.2(4) . .
N14 C38 N23 C34 -104.2(4) 7_556 .
N14 C38 N23 C35 85.5(4) 7_556 .
N24 C35 N23 C34 116.0(4) . .
C33 C35 N23 C34 3.5(4) . .
N24 C35 N23 C38 -72.8(5) . .
C33 C35 N23 C38 174.7(3) . .
O14 C36 N24 C35 -175.5(3) . .
N22 C36 N24 C35 3.1(4) . .
O14 C36 N24 C37 -3.7(6) . .
N22 C36 N24 C37 174.9(3) . .
N23 C35 N24 C36 -112.2(4) . .
C33 C35 N24 C36 -0.2(4) . .
N23 C35 N24 C37 76.2(5) . .
C33 C35 N24 C37 -171.8(3) . .
N13 C37 N24 C36 100.9(4) 7_556 .
N13 C37 N24 C35 -88.3(5) 7_556 .
C40 C39 N25 C39 -0.6(8) . 6_565
C43 C44 N26 C44 0.0(12) . 6_565
C43 C44 N26 C45 -175.6(6) . .
C46 C45 N26 C44 -87.8(5) . 6_565
C46 C45 N26 C44 87.8(5) . .
C49 C48 N27 C48 1.4(7) . 6
C52 C53 N28 C53 0.9(10) . 6
C52 C53 N28 C54 178.9(5) . .
C55 C54 N28 C53 -89.0(4) . .
C55 C54 N28 C53 89.0(4) . 6
N28 C54 C55 C56 164.2(2) . .
C54 C55 C56 C57 66.7(5) . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 239 65 ' '
2 0.500 0.000 0.550 636 193 ' '
3 0.250 0.250 0.500 142 32 ' '
4 0.750 0.250 0.500 142 32 ' '
5 0.500 0.500 0.500 239 65 ' '
6 0.000 0.500 0.495 636 193 ' '
7 0.250 0.750 0.500 142 32 ' '
8 0.750 0.750 0.500 142 32 ' '
