#------------------------------------------------------------------------------
#$Date: 2019-11-23 18:25:37 +0200 (Sat, 23 Nov 2019) $
#$Revision: 234421 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/62/4036231.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_4036231
loop_
_publ_author_name
'Hu, Wei-Bo'
'Xie, Chang-Dong'
'Hu, Wen-Jing'
'Zhao, Xiao-Li'
'Liu, Yahu A.'
'Huo, Ji-Chuan'
'Li, Jiu-Sheng'
'Jiang, Biao'
'Wen, Ke'
_publ_section_title
;
 Selectivity and Cooperativity in the Binding of Multiple Guests to a
 Pillar[5]arene-Crown Ether Fused Tricyclic Host.
;
_journal_issue                   16
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              7994
_journal_page_last               8000
_journal_paper_doi               10.1021/acs.joc.5b01038
_journal_volume                  80
_journal_year                    2015
_chemical_formula_sum            'C57 H70 N2 O14'
_chemical_formula_weight         1007.15
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 96.191(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.259(2)
_cell_length_b                   17.706(3)
_cell_length_c                   37.855(6)
_cell_measurement_reflns_used    5591
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      26.01
_cell_measurement_theta_min      2.52
_cell_volume                     10834(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_unetI/netI     0.0651
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            37548
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         1.706
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.638
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_description       sheet
_exptl_crystal_F_000             4304
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.060
_platon_squeeze_details          ' '
_refine_diff_density_max         0.618
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     704
_refine_ls_number_reflns         11795
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.1684
_refine_ls_R_factor_gt           0.0982
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; 
 w=1/[σ²(Fo²)+(0.2000P)²] 
 where P=(Fo²+2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3084
_refine_ls_wR_factor_ref         0.3512
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5354
_reflns_number_total             11795
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jo5b01038_si_004.cif
_cod_data_source_block           mo_40915a
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4036231
_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   0.974
_shelx_estimated_absorpt_t_max   0.995
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.24965(17) 0.99852(18) 0.00998(8) 0.0743(8) Uani 1 1 d . . . . .
O2 O 0.3558(3) 1.0361(3) -0.04293(11) 0.147(2) Uani 1 1 d . U . . .
O3 O 0.3128(5) 1.0640(5) -0.1109(2) 0.234(4) Uani 1 1 d D U . . .
O4 O 0.1334(3) 1.0548(3) -0.12478(10) 0.1185(14) Uani 1 1 d D . . . .
O5 O 0.04088(15) 0.98045(19) -0.07336(7) 0.0751(9) Uani 1 1 d D . . . .
O6 O 0.22922(18) 1.19331(18) 0.10602(8) 0.0815(9) Uani 1 1 d . . . . .
O7 O 0.05095(15) 1.06216(16) 0.20599(7) 0.0637(7) Uani 1 1 d . . . . .
O8 O 0.37771(17) 1.0818(2) 0.21843(9) 0.0861(9) Uani 1 1 d . . . . .
O9 O 0.20530(17) 0.83061(19) 0.25550(9) 0.0833(9) Uani 1 1 d . . . . .
O10 O 0.48025(17) 0.81857(18) 0.19064(8) 0.0781(9) Uani 1 1 d . . . . .
O11 O 0.19896(17) 0.65146(17) 0.15151(7) 0.0721(8) Uani 1 1 d . . . . .
O12 O 0.39603(17) 0.76568(16) 0.06242(8) 0.0729(8) Uani 1 1 d . . . . .
O13 O 0.05489(18) 0.77003(19) 0.03905(9) 0.0839(9) Uani 1 1 d . . . . .
C1 C 0.1771(2) 1.0059(2) 0.02560(9) 0.0550(9) Uani 1 1 d . . . . .
C2 C 0.1216(2) 0.9467(2) 0.02127(9) 0.0604(10) Uani 1 1 d . . . . .
C3 C 0.0477(2) 0.9523(3) 0.03707(10) 0.0629(11) Uani 1 1 d . . . . .
H3 H 0.0092 0.9126 0.0341 0.076 Uiso 1 1 calc R U . . .
C4 C 0.0302(2) 1.0138(2) 0.05656(9) 0.0569(10) Uani 1 1 d . . . . .
C5 C 0.0849(2) 1.0744(2) 0.06062(9) 0.0506(9) Uani 1 1 d . . . . .
C6 C 0.1582(2) 1.0688(2) 0.04477(9) 0.0553(9) Uani 1 1 d . . . . .
H6 H 0.1959 1.1092 0.0472 0.066 Uiso 1 1 calc R U . . .
C7 C 0.3075(3) 1.0573(3) 0.01392(13) 0.0842(14) Uani 1 1 d . . . . .
H7A H 0.3260 1.0654 0.0391 0.101 Uiso 1 1 calc R U . . .
H7B H 0.2825 1.1042 0.0041 0.101 Uiso 1 1 calc R U . . .
C8 C 0.3798(3) 1.0353(4) -0.00577(16) 0.1092(19) Uani 1 1 d . . . . .
H8A H 0.4255 1.0707 0.0000 0.131 Uiso 1 1 calc R U . . .
H8B H 0.3989 0.9846 0.0016 0.131 Uiso 1 1 calc R U . . .
C9 C 0.4093(4) 1.0171(4) -0.0658(2) 0.119(2) Uani 1 1 d . . . . .
H9A H 0.4329 0.9675 -0.0593 0.143 Uiso 1 1 calc R U . . .
H9B H 0.4545 1.0539 -0.0642 0.143 Uiso 1 1 calc R U . . .
C10 C 0.3696(6) 1.0146(4) -0.1021(2) 0.138(3) Uani 1 1 d D . . . .
H10A H 0.4127 1.0204 -0.1182 0.165 Uiso 1 1 calc R U . . .
H10B H 0.3453 0.9643 -0.1063 0.165 Uiso 1 1 calc R U . . .
C11 C 0.2618(9) 1.0452(8) -0.1427(4) 0.125(5) Uani 0.658(16) 1 d D U P A 1
H11A H 0.2483 0.9912 -0.1429 0.150 Uiso 0.658(16) 1 calc R U P A 1
H11B H 0.2907 1.0564 -0.1635 0.150 Uiso 0.658(16) 1 calc R U P A 1
C12 C 0.1832(6) 1.0923(8) -0.1435(3) 0.118(4) Uani 0.658(16) 1 d D U P A 1
H12A H 0.1955 1.1422 -0.1331 0.142 Uiso 0.658(16) 1 calc R U P A 1
H12B H 0.1578 1.0989 -0.1680 0.142 Uiso 0.658(16) 1 calc R U P A 1
C13 C 0.1651(5) 1.0452(5) -0.0879(2) 0.078(3) Uani 0.613(13) 1 d D U P A 1
H13A H 0.2072 1.0835 -0.0808 0.093 Uiso 0.613(13) 1 calc R U P A 1
H13B H 0.1899 0.9951 -0.0840 0.093 Uiso 0.613(13) 1 calc R U P A 1
C14 C 0.0934(5) 1.0541(7) -0.0675(3) 0.075(3) Uani 0.613(13) 1 d D U P A 1
H14A H 0.0605 1.0982 -0.0759 0.090 Uiso 0.613(13) 1 calc R U P A 1
H14B H 0.1119 1.0609 -0.0422 0.090 Uiso 0.613(13) 1 calc R U P A 1
C13' C 0.1102(8) 1.0820(6) -0.0914(3) 0.062(4) Uani 0.387(13) 1 d D U P A 2
H13C H 0.0540 1.1027 -0.0946 0.075 Uiso 0.387(13) 1 calc R U P A 2
H13D H 0.1483 1.1219 -0.0820 0.075 Uiso 0.387(13) 1 calc R U P A 2
C14' C 0.1145(7) 1.0160(7) -0.0665(3) 0.051(3) Uani 0.387(13) 1 d D U P A 2
H14C H 0.1601 0.9823 -0.0710 0.061 Uiso 0.387(13) 1 calc R U P A 2
H14D H 0.1228 1.0331 -0.0418 0.061 Uiso 0.387(13) 1 calc R U P A 2
C11' C 0.2797(12) 1.0807(14) -0.1454(5) 0.101(7) Uani 0.342(16) 1 d D U P A 2
H11C H 0.3158 1.0636 -0.1629 0.121 Uiso 0.342(16) 1 calc R U P A 2
H11D H 0.2685 1.1348 -0.1486 0.121 Uiso 0.342(16) 1 calc R U P A 2
C12' C 0.2000(10) 1.0343(12) -0.1471(4) 0.082(6) Uani 0.342(16) 1 d D U P A 2
H12C H 0.1753 1.0347 -0.1719 0.098 Uiso 0.342(16) 1 calc R U P A 2
H12D H 0.2159 0.9820 -0.1414 0.098 Uiso 0.342(16) 1 calc R U P A 2
C15 C 0.0678(2) 1.1431(2) 0.08214(10) 0.0639(11) Uani 1 1 d . . . . .
H15A H 0.0079 1.1499 0.0815 0.077 Uiso 1 1 calc R U . . .
H15B H 0.0903 1.1878 0.0713 0.077 Uiso 1 1 calc R U . . .
C16 C 0.1855(2) 1.1604(2) 0.13136(11) 0.0602(10) Uani 1 1 d . . . . .
C17 C 0.1051(2) 1.1376(2) 0.12051(10) 0.0547(9) Uani 1 1 d . . . . .
C18 C 0.0601(2) 1.1046(2) 0.14582(10) 0.0551(9) Uani 1 1 d . . . . .
H18 H 0.0055 1.0887 0.1390 0.066 Uiso 1 1 calc R U . . .
C19 C 0.0936(2) 1.0948(2) 0.18055(9) 0.0536(9) Uani 1 1 d . . . . .
C20 C 0.1744(2) 1.1177(2) 0.19155(9) 0.0534(9) Uani 1 1 d . . . . .
C21 C 0.2196(2) 1.1511(2) 0.16640(11) 0.0606(10) Uani 1 1 d . . . . .
H21 H 0.2739 1.1676 0.1732 0.073 Uiso 1 1 calc R U . . .
C22 C 0.2142(2) 1.1039(2) 0.22903(10) 0.0657(11) Uani 1 1 d . . . . .
H22A H 0.2557 1.1432 0.2353 0.079 Uiso 1 1 calc R U . . .
H22B H 0.1718 1.1081 0.2455 0.079 Uiso 1 1 calc R U . . .
C23 C 0.3368(2) 1.0172(3) 0.22742(10) 0.0637(11) Uani 1 1 d . . . . .
C24 C 0.2545(2) 1.0288(2) 0.23377(9) 0.0596(10) Uani 1 1 d . . . . .
C25 C 0.2116(2) 0.9658(3) 0.24353(9) 0.0632(11) Uani 1 1 d . . . . .
H25 H 0.1565 0.9719 0.2484 0.076 Uiso 1 1 calc R U . . .
C26 C 0.2463(2) 0.8942(3) 0.24642(10) 0.0642(11) Uani 1 1 d . . . . .
C27 C 0.3285(2) 0.8842(3) 0.23995(9) 0.0603(10) Uani 1 1 d . . . . .
C28 C 0.3728(2) 0.9467(3) 0.23066(10) 0.0622(10) Uani 1 1 d . . . . .
H28 H 0.4284 0.9409 0.2265 0.075 Uiso 1 1 calc R U . . .
C29 C 0.3670(2) 0.8061(3) 0.24058(11) 0.0736(13) Uani 1 1 d . . . . .
H29A H 0.4265 0.8104 0.2480 0.088 Uiso 1 1 calc R U . . .
H29B H 0.3427 0.7749 0.2581 0.088 Uiso 1 1 calc R U . . .
C30 C 0.4125(2) 0.7754(2) 0.18016(12) 0.0633(10) Uani 1 1 d . . . . .
C31 C 0.3542(2) 0.7680(2) 0.20495(10) 0.0615(10) Uani 1 1 d . . . . .
C32 C 0.2835(2) 0.7260(2) 0.19525(10) 0.0595(10) Uani 1 1 d . . . . .
H32 H 0.2442 0.7203 0.2115 0.071 Uiso 1 1 calc R U . . .
C33 C 0.2693(2) 0.6921(2) 0.16227(10) 0.0601(10) Uani 1 1 d . . . . .
C34 C 0.3277(2) 0.6985(2) 0.13769(11) 0.0616(10) Uani 1 1 d . . . . .
C35 C 0.3982(2) 0.7399(2) 0.14744(10) 0.0601(10) Uani 1 1 d . . . . .
H35 H 0.4381 0.7442 0.1313 0.072 Uiso 1 1 calc R U . . .
C36 C 0.3114(3) 0.6631(2) 0.10124(11) 0.0655(11) Uani 1 1 d . . . . .
H36A H 0.3641 0.6477 0.0931 0.079 Uiso 1 1 calc R U . . .
H36B H 0.2774 0.6177 0.1028 0.079 Uiso 1 1 calc R U . . .
C37 C 0.3110(2) 0.7677(2) 0.05591(10) 0.0592(10) Uani 1 1 d . . . . .
C38 C 0.2680(2) 0.7164(2) 0.07482(10) 0.0591(10) Uani 1 1 d . . . . .
C39 C 0.1821(3) 0.7157(2) 0.06891(11) 0.0651(10) Uani 1 1 d . . . . .
H39 H 0.1517 0.6805 0.0808 0.078 Uiso 1 1 calc R U . . .
C40 C 0.1409(3) 0.7673(2) 0.04519(11) 0.0655(11) Uani 1 1 d . . . . .
C41 C 0.1836(2) 0.8184(2) 0.02622(10) 0.0606(10) Uani 1 1 d . . . . .
C42 C 0.2689(2) 0.8178(2) 0.03233(10) 0.0582(10) Uani 1 1 d . . . . .
H42 H 0.2993 0.8524 0.0201 0.070 Uiso 1 1 calc R U . . .
C43 C 0.1398(3) 0.8756(3) 0.00145(10) 0.0721(11) Uani 1 1 d . . . . .
H43A H 0.0878 0.8539 -0.0097 0.087 Uiso 1 1 calc R U . . .
H43B H 0.1744 0.8879 -0.0174 0.087 Uiso 1 1 calc R U . . .
C44 C 0.3166(3) 1.1999(4) 0.11421(17) 0.122(2) Uani 1 1 d . . . . .
H44A H 0.3287 1.2369 0.1329 0.182 Uiso 1 1 calc R U . . .
H44B H 0.3411 1.2160 0.0932 0.182 Uiso 1 1 calc R U . . .
H44C H 0.3394 1.1514 0.1221 0.182 Uiso 1 1 calc R U . . .
C45 C -0.0347(3) 1.0541(3) 0.19889(13) 0.0887(15) Uani 1 1 d . . . . .
H45A H -0.0597 1.1034 0.1943 0.133 Uiso 1 1 calc R U . . .
H45B H -0.0566 1.0314 0.2192 0.133 Uiso 1 1 calc R U . . .
H45C H -0.0472 1.0221 0.1782 0.133 Uiso 1 1 calc R U . . .
C46 C 0.4501(3) 1.0753(4) 0.20159(15) 0.0985(17) Uani 1 1 d . . . . .
H46A H 0.4939 1.0540 0.2180 0.148 Uiso 1 1 calc R U . . .
H46B H 0.4667 1.1249 0.1941 0.148 Uiso 1 1 calc R U . . .
H46C H 0.4399 1.0426 0.1810 0.148 Uiso 1 1 calc R U . . .
C47 C 0.1202(3) 0.8361(3) 0.25857(15) 0.0929(15) Uani 1 1 d . . . . .
H47A H 0.1113 0.8706 0.2777 0.139 Uiso 1 1 calc R U . . .
H47B H 0.0987 0.7867 0.2637 0.139 Uiso 1 1 calc R U . . .
H47C H 0.0918 0.8549 0.2365 0.139 Uiso 1 1 calc R U . . .
C48 C 0.5430(3) 0.8244(3) 0.16810(14) 0.0914(15) Uani 1 1 d . . . . .
H48A H 0.5619 0.7743 0.1625 0.137 Uiso 1 1 calc R U . . .
H48B H 0.5888 0.8531 0.1798 0.137 Uiso 1 1 calc R U . . .
H48C H 0.5216 0.8498 0.1463 0.137 Uiso 1 1 calc R U . . .
C49 C 0.1437(3) 0.6348(3) 0.17654(13) 0.0876(14) Uani 1 1 d . . . . .
H49A H 0.1725 0.6071 0.1962 0.131 Uiso 1 1 calc R U . . .
H49B H 0.0985 0.6045 0.1654 0.131 Uiso 1 1 calc R U . . .
H49C H 0.1220 0.6815 0.1853 0.131 Uiso 1 1 calc R U . . .
C50 C 0.4428(3) 0.8190(3) 0.04530(13) 0.0769(12) Uani 1 1 d . . . . .
H50A H 0.4349 0.8106 0.0198 0.115 Uiso 1 1 calc R U . . .
H50B H 0.5009 0.8133 0.0538 0.115 Uiso 1 1 calc R U . . .
H50C H 0.4248 0.8696 0.0505 0.115 Uiso 1 1 calc R U . . .
C51 C 0.0084(3) 0.7209(4) 0.05751(17) 0.1071(18) Uani 1 1 d . . . . .
H51A H 0.0241 0.6692 0.0530 0.161 Uiso 1 1 calc R U . . .
H51B H -0.0499 0.7278 0.0497 0.161 Uiso 1 1 calc R U . . .
H51C H 0.0185 0.7313 0.0828 0.161 Uiso 1 1 calc R U . . .
C52 C 0.0306(5) 0.8294(5) 0.1564(2) 0.122(2) Uani 1 1 d . . . . .
C53 C 0.0815(6) 0.8928(6) 0.1452(4) 0.219(6) Uani 1 1 d D . . . .
H53A H 0.0546 0.9118 0.1225 0.263 Uiso 1 1 calc R U . . .
H53B H 0.0793 0.9335 0.1626 0.263 Uiso 1 1 calc R U . . .
C54 C 0.1591(6) 0.8811(4) 0.1412(2) 0.135(2) Uani 1 1 d D . . . .
H54A H 0.1601 0.8385 0.1248 0.162 Uiso 1 1 calc R U . . .
H54B H 0.1850 0.8631 0.1643 0.162 Uiso 1 1 calc R U . . .
C55 C 0.2174(4) 0.9397(4) 0.1288(2) 0.115(2) Uani 1 1 d . . . . .
H55A H 0.1906 0.9615 0.1067 0.138 Uiso 1 1 calc R U . . .
H55B H 0.2224 0.9803 0.1465 0.138 Uiso 1 1 calc R U . . .
C56 C 0.2939(8) 0.9197(6) 0.1229(3) 0.203(5) Uani 1 1 d . . . . .
H56A H 0.2874 0.8799 0.1048 0.243 Uiso 1 1 calc R U . . .
H56B H 0.3185 0.8956 0.1448 0.243 Uiso 1 1 calc R U . . .
C57 C 0.3550(6) 0.9690(6) 0.1123(2) 0.128(3) Uani 1 1 d . . . . .
N1 N -0.0101(4) 0.7867(4) 0.16619(16) 0.1288(19) Uani 1 1 d . . . . .
N2 N 0.4012(4) 1.0037(6) 0.1024(2) 0.161(3) Uani 1 1 d . . . . .
O14 O 0.1896(5) 0.3039(4) 0.0521(2) 0.219(3) 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 0.0000 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
C1 O1 C7 118.6(3) . .
C9 O2 C8 120.8(5) . .
C10 O3 C11' 125.4(14) . .
C10 O3 C11 113.2(9) . .
C12 O4 C13 113.8(7) . .
C13' O4 C12' 148.8(9) . .
C14' O5 C4 130.2(6) . 5_575
C4 O5 C14 110.2(5) 5_575 .
C16 O6 C44 117.3(4) . .
C19 O7 C45 118.5(3) . .
C23 O8 C46 119.6(4) . .
C26 O9 C47 118.3(4) . .
C30 O10 C48 118.8(4) . .
C33 O11 C49 118.8(3) . .
C37 O12 C50 118.7(3) . .
C51 O13 C40 119.0(4) . .
O1 C1 C2 117.0(3) . .
O1 C1 C6 123.4(4) . .
C2 C1 C6 119.6(3) . .
C1 C2 C3 118.3(4) . .
C1 C2 C43 122.1(3) . .
C3 C2 C43 119.6(4) . .
C4 C3 C2 121.8(4) . .
C3 C4 O5 122.8(4) . 5_575
C3 C4 C5 120.5(3) . .
O5 C4 C5 116.7(4) 5_575 .
C4 C5 C6 117.6(4) . .
C4 C5 C15 122.0(3) . .
C6 C5 C15 120.4(4) . .
C1 C6 C5 122.2(4) . .
O1 C7 C8 107.8(5) . .
O2 C8 C7 110.0(4) . .
O2 C9 C10 111.6(6) . .
O3 C10 C9 117.0(7) . .
O3 C11 C12 107.4(12) . .
O4 C12 C11 106.0(11) . .
O4 C13 C14 105.9(7) . .
C13 C14 O5 106.7(8) . .
O4 C13' C14' 106.9(9) . .
O5 C14' C13' 105.3(9) . .
O3 C11' C12' 99.6(13) . .
O4 C12' C11' 120.7(17) . .
C5 C15 C17 112.8(3) . .
O6 C16 C17 117.1(4) . .
O6 C16 C21 122.0(4) . .
C17 C16 C21 120.9(3) . .
C16 C17 C18 117.8(4) . .
C16 C17 C15 122.1(3) . .
C18 C17 C15 120.0(3) . .
C19 C18 C17 121.7(4) . .
O7 C19 C18 122.9(3) . .
O7 C19 C20 116.3(3) . .
C18 C19 C20 120.7(3) . .
C21 C20 C19 117.9(3) . .
C21 C20 C22 120.3(3) . .
C19 C20 C22 121.7(3) . .
C16 C21 C20 121.1(4) . .
C24 C22 C20 113.4(3) . .
C28 C23 O8 124.0(3) . .
C28 C23 C24 121.4(4) . .
O8 C23 C24 114.6(4) . .
C25 C24 C23 116.5(4) . .
C25 C24 C22 121.6(3) . .
C23 C24 C22 121.8(4) . .
C24 C25 C26 123.0(3) . .
O9 C26 C25 124.4(3) . .
O9 C26 C27 116.2(4) . .
C25 C26 C27 119.4(4) . .
C28 C27 C26 118.4(4) . .
C28 C27 C29 120.5(3) . .
C26 C27 C29 121.0(4) . .
C23 C28 C27 121.2(3) . .
C31 C29 C27 112.2(3) . .
O10 C30 C35 124.5(3) . .
O10 C30 C31 116.0(4) . .
C35 C30 C31 119.6(4) . .
C32 C31 C30 118.1(4) . .
C32 C31 C29 120.7(3) . .
C30 C31 C29 121.2(4) . .
C33 C32 C31 121.8(3) . .
O11 C33 C32 123.2(3) . .
O11 C33 C34 116.5(4) . .
C32 C33 C34 120.3(4) . .
C35 C34 C33 117.9(4) . .
C35 C34 C36 121.6(3) . .
C33 C34 C36 120.5(4) . .
C34 C35 C30 122.3(3) . .
C38 C36 C34 111.8(3) . .
O12 C37 C42 123.2(3) . .
O12 C37 C38 116.1(3) . .
C42 C37 C38 120.6(4) . .
C37 C38 C39 118.3(4) . .
C37 C38 C36 122.0(4) . .
C39 C38 C36 119.6(3) . .
C38 C39 C40 119.9(4) . .
C41 C40 O13 116.1(4) . .
C41 C40 C39 121.8(4) . .
O13 C40 C39 122.1(4) . .
C42 C41 C40 117.2(4) . .
C42 C41 C43 120.6(4) . .
C40 C41 C43 122.1(4) . .
C41 C42 C37 122.0(4) . .
C41 C43 C2 110.8(3) . .
N1 C52 C53 174.4(10) . .
C54 C53 C52 119.4(8) . .
C53 C54 C55 125.0(8) . .
C56 C55 C54 119.8(8) . .
C55 C56 C57 125.5(8) . .
N2 C57 C56 175.3(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C1 1.382(4) .
O1 C7 1.400(6) .
O2 C9 1.333(7) .
O2 C8 1.419(7) .
O3 C10 1.289(8) .
O3 C11' 1.390(16) .
O3 C11 1.425(15) .
O4 C12 1.313(9) .
O4 C13' 1.439(10) .
O4 C13 1.444(8) .
O4 C12' 1.488(14) .
O5 C14' 1.352(11) .
O5 C4 1.381(4) 5_575
O5 C14 1.561(11) .
O6 C16 1.383(4) .
O6 C44 1.425(6) .
O7 C19 1.374(4) .
O7 C45 1.396(5) .
O8 C23 1.383(5) .
O8 C46 1.403(5) .
O9 C26 1.371(5) .
O9 C47 1.405(5) .
O10 C30 1.365(5) .
O10 C48 1.403(5) .
O11 C33 1.375(5) .
O11 C49 1.406(5) .
O12 C37 1.379(5) .
O12 C50 1.413(5) .
O13 C51 1.389(6) .
O13 C40 1.394(5) .
C1 C2 1.382(6) .
C1 C6 1.382(5) .
C2 C3 1.402(5) .
C2 C43 1.511(6) .
C3 C4 1.363(6) .
C4 O5 1.381(4) 5_575
C4 C5 1.392(5) .
C5 C6 1.394(5) .
C5 C15 1.506(5) .
C7 C8 1.510(6) .
C9 C10 1.457(10) .
C11 C12 1.525(14) .
C13 C14 1.476(11) .
C13' C14' 1.498(14) .
C11' C12' 1.530(17) .
C15 C17 1.516(6) .
C16 C17 1.387(5) .
C16 C21 1.391(6) .
C17 C18 1.395(5) .
C18 C19 1.379(5) .
C19 C20 1.395(5) .
C20 C21 1.395(5) .
C20 C22 1.515(5) .
C22 C24 1.484(6) .
C23 C28 1.379(6) .
C23 C24 1.400(5) .
C24 C25 1.386(6) .
C25 C26 1.387(6) .
C26 C27 1.395(5) .
C27 C28 1.386(6) .
C27 C29 1.516(6) .
C29 C31 1.502(6) .
C30 C35 1.386(6) .
C30 C31 1.410(5) .
C31 C32 1.384(6) .
C32 C33 1.382(6) .
C33 C34 1.404(5) .
C34 C35 1.377(6) .
C34 C36 1.513(6) .
C36 C38 1.495(6) .
C37 C42 1.386(5) .
C37 C38 1.390(5) .
C38 C39 1.391(6) .
C39 C40 1.400(6) .
C40 C41 1.386(6) .
C41 C42 1.381(5) .
C41 C43 1.506(6) .
C52 N1 1.095(8) .
C52 C53 1.483(12) .
C53 C54 1.303(9) .
C54 C55 1.514(10) .
C55 C56 1.335(11) .
C56 C57 1.411(14) .
C57 N2 1.070(11) .
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
C7 O1 C1 C2 -179.8(3) . .
C7 O1 C1 C6 0.5(6) . .
O1 C1 C2 C3 179.5(3) . .
C6 C1 C2 C3 -0.8(5) . .
O1 C1 C2 C43 2.0(5) . .
C6 C1 C2 C43 -178.3(3) . .
C1 C2 C3 C4 -0.6(5) . .
C43 C2 C3 C4 177.0(3) . .
C2 C3 C4 O5 -177.8(3) . 5_575
C2 C3 C4 C5 1.7(5) . .
C3 C4 C5 C6 -1.3(5) . .
O5 C4 C5 C6 178.1(3) 5_575 .
C3 C4 C5 C15 -179.6(3) . .
O5 C4 C5 C15 -0.2(5) 5_575 .
O1 C1 C6 C5 -179.2(3) . .
C2 C1 C6 C5 1.1(5) . .
C4 C5 C6 C1 0.0(5) . .
C15 C5 C6 C1 178.3(3) . .
C1 O1 C7 C8 -179.5(4) . .
C9 O2 C8 C7 -178.7(6) . .
O1 C7 C8 O2 69.6(6) . .
C8 O2 C9 C10 174.3(6) . .
C11' O3 C10 C9 166.4(11) . .
C11 O3 C10 C9 -163.2(10) . .
O2 C9 C10 O3 36.0(11) . .
C10 O3 C11 C12 162.2(10) . .
C11' O3 C11 C12 -76(3) . .
C13' O4 C12 C11 112.9(12) . .
C13 O4 C12 C11 62.4(13) . .
C12' O4 C12 C11 -30.0(11) . .
O3 C11 C12 O4 -84.7(14) . .
C12 O4 C13 C14 141.4(10) . .
C13' O4 C13 C14 28.3(8) . .
C12' O4 C13 C14 -171.0(10) . .
O4 C13 C14 O5 74.1(9) . .
C14' O5 C14 C13 44.2(12) . .
C4 O5 C14 C13 -176.7(6) 5_575 .
C12 O4 C13' C14' -136.9(9) . .
C13 O4 C13' C14' -44.7(8) . .
C12' O4 C13' C14' -82.0(19) . .
C4 O5 C14' C13' -96.1(9) 5_575 .
C14 O5 C14' C13' -42.5(12) . .
O4 C13' C14' O5 -84.4(11) . .
C10 O3 C11' C12' 99.4(18) . .
C11 O3 C11' C12' 26.1(17) . .
C12 O4 C12' C11' 41.2(15) . .
C13' O4 C12' C11' -38(3) . .
C13 O4 C12' C11' -64.5(18) . .
O3 C11' C12' O4 67(2) . .
C4 C5 C15 C17 92.6(4) . .
C6 C5 C15 C17 -85.6(4) . .
C44 O6 C16 C17 -165.0(4) . .
C44 O6 C16 C21 15.7(6) . .
O6 C16 C17 C18 -179.7(3) . .
C21 C16 C17 C18 -0.4(5) . .
O6 C16 C17 C15 4.0(5) . .
C21 C16 C17 C15 -176.7(3) . .
C5 C15 C17 C16 87.6(4) . .
C5 C15 C17 C18 -88.6(4) . .
C16 C17 C18 C19 0.0(5) . .
C15 C17 C18 C19 176.4(3) . .
C45 O7 C19 C18 -14.9(6) . .
C45 O7 C19 C20 165.5(4) . .
C17 C18 C19 O7 -179.6(3) . .
C17 C18 C19 C20 0.0(5) . .
O7 C19 C20 C21 -180.0(3) . .
C18 C19 C20 C21 0.4(5) . .
O7 C19 C20 C22 2.9(5) . .
C18 C19 C20 C22 -176.7(3) . .
O6 C16 C21 C20 -179.9(3) . .
C17 C16 C21 C20 0.8(6) . .
C19 C20 C21 C16 -0.8(5) . .
C22 C20 C21 C16 176.4(4) . .
C21 C20 C22 C24 -90.3(4) . .
C19 C20 C22 C24 86.8(4) . .
C46 O8 C23 C28 19.7(6) . .
C46 O8 C23 C24 -161.4(4) . .
C28 C23 C24 C25 0.2(5) . .
O8 C23 C24 C25 -178.8(3) . .
C28 C23 C24 C22 -177.6(3) . .
O8 C23 C24 C22 3.4(5) . .
C20 C22 C24 C25 -89.7(4) . .
C20 C22 C24 C23 88.0(4) . .
C23 C24 C25 C26 -1.2(5) . .
C22 C24 C25 C26 176.6(4) . .
C47 O9 C26 C25 6.9(6) . .
C47 O9 C26 C27 -173.3(4) . .
C24 C25 C26 O9 -179.0(4) . .
C24 C25 C26 C27 1.2(6) . .
O9 C26 C27 C28 180.0(3) . .
C25 C26 C27 C28 -0.3(6) . .
O9 C26 C27 C29 4.1(5) . .
C25 C26 C27 C29 -176.1(3) . .
O8 C23 C28 C27 179.6(4) . .
C24 C23 C28 C27 0.8(6) . .
C26 C27 C28 C23 -0.7(6) . .
C29 C27 C28 C23 175.2(4) . .
C28 C27 C29 C31 -87.5(4) . .
C26 C27 C29 C31 88.3(4) . .
C48 O10 C30 C35 -4.2(6) . .
C48 O10 C30 C31 176.2(4) . .
O10 C30 C31 C32 178.7(3) . .
C35 C30 C31 C32 -1.0(5) . .
O10 C30 C31 C29 0.2(5) . .
C35 C30 C31 C29 -179.5(4) . .
C27 C29 C31 C32 -87.3(5) . .
C27 C29 C31 C30 91.2(4) . .
C30 C31 C32 C33 -0.3(6) . .
C29 C31 C32 C33 178.2(4) . .
C49 O11 C33 C32 -8.6(6) . .
C49 O11 C33 C34 171.7(4) . .
C31 C32 C33 O11 -178.5(3) . .
C31 C32 C33 C34 1.2(6) . .
O11 C33 C34 C35 179.0(3) . .
C32 C33 C34 C35 -0.6(5) . .
O11 C33 C34 C36 1.1(5) . .
C32 C33 C34 C36 -178.5(3) . .
C33 C34 C35 C30 -0.7(5) . .
C36 C34 C35 C30 177.2(3) . .
O10 C30 C35 C34 -178.1(3) . .
C31 C30 C35 C34 1.5(6) . .
C35 C34 C36 C38 -87.7(4) . .
C33 C34 C36 C38 90.2(4) . .
C50 O12 C37 C42 2.4(6) . .
C50 O12 C37 C38 -176.9(3) . .
O12 C37 C38 C39 -179.4(3) . .
C42 C37 C38 C39 1.3(6) . .
O12 C37 C38 C36 1.1(5) . .
C42 C37 C38 C36 -178.2(3) . .
C34 C36 C38 C37 86.6(4) . .
C34 C36 C38 C39 -92.9(4) . .
C37 C38 C39 C40 -1.9(6) . .
C36 C38 C39 C40 177.6(3) . .
C51 O13 C40 C41 -179.3(4) . .
C51 O13 C40 C39 1.2(6) . .
C38 C39 C40 C41 2.1(6) . .
C38 C39 C40 O13 -178.4(4) . .
O13 C40 C41 C42 178.8(3) . .
C39 C40 C41 C42 -1.7(6) . .
O13 C40 C41 C43 2.2(5) . .
C39 C40 C41 C43 -178.2(4) . .
C40 C41 C42 C37 1.1(5) . .
C43 C41 C42 C37 177.7(3) . .
O12 C37 C42 C41 179.8(3) . .
C38 C37 C42 C41 -1.0(6) . .
C42 C41 C43 C2 -89.2(4) . .
C40 C41 C43 C2 87.2(5) . .
C1 C2 C43 C41 89.2(4) . .
C3 C2 C43 C41 -88.3(4) . .
C52 C53 C54 C55 177.9(8) . .
C53 C54 C55 C56 -174.4(11) . .
C54 C55 C56 C57 -177.9(10) . .
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
1 -0.006 0.637 0.128 8.8 -0.7
2 0.000 0.710 0.250 11.6 0.0
3 0.000 0.185 0.250 9.9 -0.3
4 0.006 0.637 0.372 8.8 -0.7
5 -0.006 0.363 0.628 8.8 -0.7
6 0.000 0.290 0.750 11.6 0.0
7 0.000 0.815 0.750 9.9 -0.3
8 0.006 0.363 0.872 8.8 -0.7
9 0.146 0.216 -0.015 34.9 3.2
10 0.146 0.784 0.485 35.1 3.3
11 0.095 0.476 0.193 7.0 -0.3
12 0.095 0.524 0.693 7.0 -0.3
13 0.356 0.285 0.015 35.6 3.3
14 0.356 0.715 0.515 35.4 3.2
15 0.405 0.976 0.307 7.0 -0.3
16 0.405 0.024 0.807 7.0 -0.3
17 0.494 0.137 0.128 8.8 -0.7
18 0.500 0.210 0.250 11.6 0.0
19 0.500 0.685 0.250 9.9 -0.3
20 0.494 0.863 0.628 8.8 -0.7
21 0.500 0.315 0.750 9.9 -0.3
22 0.500 0.790 0.750 11.6 0.0
23 0.506 0.137 0.372 8.8 -0.7
24 0.506 0.863 0.872 8.8 -0.7
25 0.646 0.716 -0.015 34.9 3.2
26 0.646 0.284 0.485 35.1 3.3
27 0.595 0.976 0.193 7.0 -0.3
28 0.595 0.024 0.693 7.0 -0.3
29 0.856 0.785 0.015 35.6 3.3
30 0.856 0.215 0.515 35.4 3.2
31 0.905 0.476 0.307 7.0 -0.3
32 0.905 0.524 0.807 7.0 -0.3
