#------------------------------------------------------------------------------
#$Date: 2020-10-04 05:41:59 +0300 (Sun, 04 Oct 2020) $
#$Revision: 256984 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/78/4517859.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_4517859
loop_
_publ_author_name
'Li, Han'
'Shi, Linfan'
'Li, Chao'
'Fu, Xiong'
'Huang, Qiang'
'Zhang, Bin'
_publ_section_title
;
 Metal-Organic Framework Based on α-Cyclodextrin Gives High Ethylene Gas
 Adsorption Capacity and Storage Stability.
;
_journal_issue                   30
_journal_name_full               'ACS applied materials & interfaces'
_journal_page_first              34095
_journal_page_last               34104
_journal_paper_doi               10.1021/acsami.0c08594
_journal_volume                  12
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_moiety         '0.5(C144 H168 K6 O120)'
_chemical_formula_sum            'C72 H84 K3 O60'
_chemical_formula_weight         2026.69
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-02-26
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 107.838(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   24.0120(18)
_cell_length_b                   14.0930(9)
_cell_length_c                   16.6128(16)
_cell_measurement_reflns_used    3135
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      65.4030
_cell_measurement_theta_min      3.8540
_cell_volume                     5351.5(8)
_computing_cell_refinement       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -73.00  11.00   0.50    3.00    --    0.00 -38.00-120.00  168
  2  ω     16.00  60.00   0.50    3.00    --    0.00  19.00-150.00   88
  3  ω    -52.00  11.00   0.50    3.00    --    0.00 -57.00 -30.00  126
  4  ω   -101.00  -9.00   0.50   12.00    --  -98.80  38.00   0.00  184
  5  ω    -52.00 -14.00   0.50   12.00    --  -98.80  38.00  60.00   76
  6  ω   -187.00 -98.00   0.50   12.00    --  -98.80 -38.00  90.00  178
  7  ω   -107.00 -44.00   0.50   12.00    --  -98.80  57.00-150.00  126
  8  ω   -148.00 -97.00   0.50   12.00    --  -98.80 -72.00 150.00  102
  9  ω   -112.00 -10.00   0.50   12.00    --  -98.80  57.00   0.00  204
 10  ω   -178.00 -90.00   0.50   12.00    --  -98.80 -72.00 -90.00  176
 11  ω   -109.00 -34.00   0.50   12.00    --  -98.80  38.00 -90.00  150
 12  ω   -160.00-110.00   0.50   12.00    --  -98.80 -38.00 150.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0428684000
_diffrn_orient_matrix_UB_12      0.0469945000
_diffrn_orient_matrix_UB_13      -0.0782901000
_diffrn_orient_matrix_UB_21      0.0168105000
_diffrn_orient_matrix_UB_22      -0.0732513000
_diffrn_orient_matrix_UB_23      -0.0572917000
_diffrn_orient_matrix_UB_31      -0.0492736000
_diffrn_orient_matrix_UB_32      -0.0662024000
_diffrn_orient_matrix_UB_33      0.0078068000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0652
_diffrn_reflns_av_unetI/netI     0.0991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14268
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.276
_diffrn_reflns_theta_min         2.794
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_exptl_absorpt_coefficient_mu    1.980
_exptl_absorpt_correction_T_max  0.789
_exptl_absorpt_correction_T_min  0.780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_description       block
_exptl_crystal_F_000             2106
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.520
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.18(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     612
_refine_ls_number_reflns         8077
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      0.942
_refine_ls_R_factor_all          0.1175
_refine_ls_R_factor_gt           0.0770
_refine_ls_shift/su_max          0.060
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1293P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2018
_refine_ls_wR_factor_ref         0.2293
_reflns_Friedel_coverage         0.922
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.962
_reflns_number_gt                4381
_reflns_number_total             8077
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am0c08594_si_002.cif
_cod_data_source_block           a-CD-MOF-K
_cod_depositor_comments
;Adding full bibliography for 4517859--4517860.cif.

 Adding full bibliography for 4517859--4517860.cif.
;
_cod_database_code               4517859
_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_max   0.797
_shelx_estimated_absorpt_t_min   0.756
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.82(4)
 0.18(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
3. Uiso/Uaniso restraints and constraints
C2 \\sim C3 \\sim C29 \\sim C30: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.01
Uanis(K01) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
4.a Ternary CH refined with riding coordinates:
 C35(H35), C34(H34), C31(H31), C28(H28), C7(H7), C33(H33), C10(H10), C9(H9A),
 C13(H13), C22(H22), C8(H8), C27(H27), C4(H4), C29(H29A), C19(H19), C21(H21),
 C15(H15), C11(H11), C25(H25), C32(H32), C1(H1), C23(H23), C17(H17), C14(H14),
 C5(H5), C3(H3), C20(H20), C16(H16)
4.b Secondary CH2 refined with riding coordinates:
 C36(H36A,H36B), C24(H24A,H24B), C18(H18A,H18B), C30(H30A,H30B), C12(H12A,
 H12B), C6(H6A,H6B)
4.c Idealised tetrahedral OH refined as rotating group:
 O29(H29), O9(H9)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.095
_oxdiff_exptl_absorpt_empirical_full_min 0.415
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'
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
K01 K 0.24131(13) 0.7678(3) 0.99860(16) 0.1163(10) Uani 1 1 d . U . . .
K02 K 0.5000 0.0456(4) 1.0000 0.1449(18) Uani 1 2 d S T P . .
O25 O 0.5471(2) 0.7777(4) 0.7603(3) 0.0599(13) Uani 1 1 d . . . . .
O26 O 0.4851(2) 0.8950(4) 0.6802(4) 0.0688(15) Uani 1 1 d . . . . .
O20 O 0.6236(2) 0.5087(4) 0.7459(4) 0.0651(14) Uani 1 1 d . . . . .
O30 O 0.3758(2) 0.7919(3) 0.7659(4) 0.0658(14) Uani 1 1 d . . . . .
O11 O 0.3798(3) 0.1630(5) 0.6539(5) 0.0857(18) Uani 1 1 d . . . . .
O21 O 0.6401(3) 0.6370(4) 0.6685(4) 0.0708(15) Uani 1 1 d . . . . .
O10 O 0.3554(2) 0.2736(4) 0.7394(4) 0.0729(15) Uani 1 1 d . . . . .
O16 O 0.5905(3) 0.2717(5) 0.6503(5) 0.097(2) Uani 1 1 d . . . . .
O6 O 0.2257(2) 0.4240(5) 0.6717(4) 0.0765(16) Uani 1 1 d . . . . .
O5 O 0.2800(2) 0.5377(4) 0.7615(4) 0.0750(16) Uani 1 1 d . . . . .
O8 O 0.3171(3) 0.2791(5) 0.8886(4) 0.0902(19) Uani 1 1 d . . . . .
O15 O 0.5279(2) 0.2582(4) 0.7317(4) 0.0746(16) Uani 1 1 d . . . . .
O7 O 0.2554(3) 0.4489(5) 0.8981(4) 0.0870(19) Uani 1 1 d . . . . .
O29 O 0.3665(3) 0.9627(5) 0.6072(5) 0.0915(19) Uani 1 1 d . . . . .
H29 H 0.3772 0.9970 0.5749 0.137 Uiso 1 1 calc GR . . . .
O23 O 0.6499(3) 0.7478(5) 0.8993(4) 0.092(2) Uani 1 1 d . . . . .
O1 O 0.2810(3) 0.7743(5) 0.6750(5) 0.0880(19) Uani 1 1 d . . . . .
O18 O 0.6772(3) 0.3899(6) 0.8847(5) 0.104(2) Uani 1 1 d . . . . .
O27 O 0.5687(3) 0.8938(6) 0.9046(4) 0.097(2) Uani 1 1 d . . . . .
O28 O 0.4512(4) 0.8816(6) 0.9113(4) 0.103(2) Uani 1 1 d . . . . .
O24 O 0.6091(3) 0.8272(5) 0.5969(4) 0.095(2) Uani 1 1 d . . . . .
O14 O 0.4459(4) 0.0833(5) 0.5630(5) 0.099(2) Uani 1 1 d . . . . .
O12 O 0.4001(3) 0.1507(5) 0.8800(5) 0.094(2) Uani 1 1 d . . . . .
O13 O 0.5151(3) 0.1553(7) 0.8725(5) 0.106(2) Uani 1 1 d . . . . .
C35 C 0.4349(3) 0.8406(6) 0.6812(5) 0.0554(18) Uani 1 1 d . . . . .
H35 H 0.4433 0.7729 0.6779 0.066 Uiso 1 1 calc R . . . .
O3 O 0.2817(4) 0.6549(5) 0.9027(6) 0.113(3) Uani 1 1 d . . . . .
O22 O 0.7099(3) 0.5792(5) 0.8916(4) 0.096(2) Uani 1 1 d . . . . .
O9 O 0.2117(3) 0.2558(8) 0.5726(5) 0.121(3) Uani 1 1 d . . . . .
H9 H 0.1844 0.2794 0.5853 0.181 Uiso 1 1 calc GR . . . .
O2 O 0.3340(4) 0.8344(5) 0.9012(7) 0.112(3) Uani 1 1 d . . . . .
C34 C 0.4187(4) 0.8594(5) 0.7609(5) 0.059(2) Uani 1 1 d . . . . .
H34 H 0.4020 0.9232 0.7576 0.071 Uiso 1 1 calc R . . . .
C31 C 0.5341(4) 0.8757(6) 0.7533(6) 0.070(2) Uani 1 1 d . . . . .
H31 H 0.5682 0.9104 0.7483 0.084 Uiso 1 1 calc R . . . .
C28 C 0.5994(3) 0.7433(5) 0.7498(5) 0.0570(18) Uani 1 1 d . . . . .
H28 H 0.6243 0.7974 0.7467 0.068 Uiso 1 1 calc R . . . .
C7 C 0.2342(3) 0.4690(7) 0.7462(5) 0.067(2) Uani 1 1 d . . . . .
H7 H 0.1980 0.5025 0.7437 0.080 Uiso 1 1 calc R . . . .
C33 C 0.4697(4) 0.8518(7) 0.8405(6) 0.074(2) Uani 1 1 d . . . . .
H33 H 0.4804 0.7846 0.8489 0.089 Uiso 1 1 calc R . . . .
C10 C 0.2978(3) 0.3078(7) 0.7363(6) 0.070(2) Uani 1 1 d . . . . .
H10 H 0.2712 0.2534 0.7282 0.084 Uiso 1 1 calc R . . . .
C9 C 0.3049(4) 0.3504(6) 0.8225(6) 0.066(2) Uani 1 1 d . . . . .
H9A H 0.3378 0.3950 0.8356 0.079 Uiso 1 1 calc R . . . .
C13 C 0.3655(4) 0.1747(6) 0.7308(6) 0.072(2) Uani 1 1 d . . . . .
H13 H 0.3298 0.1391 0.7273 0.086 Uiso 1 1 calc R . . . .
C22 C 0.6339(3) 0.4130(6) 0.7328(6) 0.066(2) Uani 1 1 d . . . . .
H22 H 0.6738 0.4060 0.7295 0.079 Uiso 1 1 calc R . . . .
C8 C 0.2484(4) 0.4068(7) 0.8192(6) 0.075(2) Uani 1 1 d . . . . .
H8 H 0.2165 0.3606 0.8097 0.090 Uiso 1 1 calc R . . . .
C27 C 0.6304(4) 0.6845(7) 0.8296(5) 0.070(2) Uani 1 1 d . . . . .
H27 H 0.6033 0.6378 0.8404 0.084 Uiso 1 1 calc R . . . .
C4 C 0.2668(4) 0.6382(7) 0.7521(7) 0.079(3) Uani 1 1 d . . . . .
H4 H 0.2249 0.6483 0.7427 0.094 Uiso 1 1 calc R . . . .
O19 O 0.6609(4) 0.3764(7) 0.5746(6) 0.121(3) Uani 1 1 d . . . . .
C29 C 0.5870(4) 0.6873(6) 0.6696(5) 0.065(2) Uani 1 1 d . U . . .
H29A H 0.5565 0.6404 0.6682 0.077 Uiso 1 1 calc R . . . .
C19 C 0.5822(4) 0.2292(7) 0.7246(7) 0.078(3) Uani 1 1 d . . . . .
H19 H 0.5823 0.1600 0.7189 0.094 Uiso 1 1 calc R . . . .
C21 C 0.6285(4) 0.3562(7) 0.8127(6) 0.072(2) Uani 1 1 d . . . . .
H21 H 0.5917 0.3746 0.8224 0.086 Uiso 1 1 calc R . . . .
C15 C 0.4683(4) 0.1922(7) 0.8095(7) 0.077(2) Uani 1 1 d . . . . .
H15 H 0.4640 0.2588 0.8235 0.093 Uiso 1 1 calc R . . . .
C11 C 0.2762(4) 0.3724(8) 0.6637(7) 0.084(3) Uani 1 1 d . . . . .
H11 H 0.3071 0.4184 0.6655 0.101 Uiso 1 1 calc R . . . .
C25 C 0.6642(4) 0.5782(6) 0.7362(6) 0.070(2) Uani 1 1 d . . . . .
H25 H 0.6986 0.5465 0.7288 0.084 Uiso 1 1 calc R . . . .
C32 C 0.5227(4) 0.9048(6) 0.8331(6) 0.070(2) Uani 1 1 d . . . . .
H32 H 0.5127 0.9725 0.8280 0.084 Uiso 1 1 calc R . . . .
C26 C 0.6825(3) 0.6364(7) 0.8195(7) 0.079(3) Uani 1 1 d . . . . .
C1 C 0.3162(4) 0.8186(7) 0.7514(11) 0.120(5) Uani 1 1 d . . . . .
H1 H 0.3130 0.8876 0.7440 0.144 Uiso 1 1 calc R . . . .
C36 C 0.3860(3) 0.8697(7) 0.6021(6) 0.069(2) Uani 1 1 d . . . . .
H36A H 0.4000 0.8646 0.5533 0.083 Uiso 1 1 calc R . . . .
H36B H 0.3534 0.8263 0.5938 0.083 Uiso 1 1 calc R . . . .
C23 C 0.5913(5) 0.3751(7) 0.6531(7) 0.081(3) Uani 1 1 d . . . . .
H23 H 0.5521 0.3974 0.6500 0.098 Uiso 1 1 calc R . . . .
C17 C 0.4310(4) 0.2091(6) 0.6490(6) 0.072(2) Uani 1 1 d . . . . .
H17 H 0.4235 0.2775 0.6475 0.086 Uiso 1 1 calc R . . . .
C14 C 0.4125(4) 0.1429(5) 0.8040(7) 0.079(3) Uani 1 1 d . . . . .
H14 H 0.4186 0.0754 0.7955 0.094 Uiso 1 1 calc R . . . .
C24 C 0.6051(4) 0.4084(7) 0.5744(7) 0.086(3) Uani 1 1 d . . . . .
H24A H 0.5757 0.3844 0.5245 0.104 Uiso 1 1 calc R . . . .
H24B H 0.6041 0.4772 0.5720 0.104 Uiso 1 1 calc R . . . .
C5 C 0.2834(4) 0.6738(6) 0.6756(7) 0.079(3) Uani 1 1 d . . . . .
H5 H 0.3232 0.6529 0.6799 0.095 Uiso 1 1 calc R . . . .
C3 C 0.3008(5) 0.6815(7) 0.8332(8) 0.085(3) Uani 1 1 d . U . . .
H3 H 0.3416 0.6612 0.8454 0.102 Uiso 1 1 calc R . . . .
C18 C 0.4386(5) 0.1833(9) 0.5691(8) 0.107(4) Uani 1 1 d . . . . .
H18A H 0.4047 0.2038 0.5236 0.128 Uiso 1 1 calc R . . . .
H18B H 0.4726 0.2157 0.5627 0.128 Uiso 1 1 calc R . . . .
C20 C 0.6277(4) 0.2564(7) 0.8003(8) 0.092(3) Uani 1 1 d . . . . .
H20 H 0.6652 0.2383 0.7930 0.111 Uiso 1 1 calc R . . . .
C30 C 0.5688(5) 0.7421(8) 0.5931(5) 0.088(3) Uani 1 1 d . U . . .
H30A H 0.5292 0.7645 0.5840 0.106 Uiso 1 1 calc R . . . .
H30B H 0.5689 0.7021 0.5457 0.106 Uiso 1 1 calc R . . . .
C12 C 0.2571(5) 0.3290(11) 0.5783(7) 0.106(4) Uani 1 1 d . . . . .
H12A H 0.2415 0.3779 0.5363 0.127 Uiso 1 1 calc R . . . .
H12B H 0.2904 0.3004 0.5664 0.127 Uiso 1 1 calc R . . . .
C2 C 0.2995(5) 0.7922(8) 0.8296(9) 0.092(3) Uani 1 1 d . U . . .
C16 C 0.4807(4) 0.1900(7) 0.7247(7) 0.075(2) Uani 1 1 d . . . . .
H16 H 0.4958 0.1268 0.7182 0.090 Uiso 1 1 calc R . . . .
C6 C 0.2438(6) 0.6417(14) 0.5978(8) 0.136(5) Uani 1 1 d . . . . .
H6A H 0.2445 0.5731 0.5943 0.163 Uiso 1 1 calc R . . . .
H6B H 0.2540 0.6682 0.5502 0.163 Uiso 1 1 calc R . . . .
O4 O 0.1845(6) 0.6757(10) 0.5976(10) 0.193(6) Uani 1 1 d . . . . .
O17 O 0.6235(4) 0.2097(6) 0.8782(5) 0.110(2) 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 0.0181 0.0091 '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'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
_geom_angle_publ_flag
O8 K01 O7 59.03(19) 4_557 4_557 ?
O8 K01 O18 98.4(3) 4_557 3_455 ?
O8 K01 O22 80.2(2) 4_557 2_657 ?
O8 K01 O2 156.4(3) 4_557 . ?
O8 K01 C26 71.2(2) 4_557 2_657 ?
O8 K01 C2 168.1(3) 4_557 . ?
O8 K01 O17 83.9(2) 4_557 3_455 ?
O7 K01 O22 115.22(19) 4_557 2_657 ?
O7 K01 O2 97.7(2) 4_557 . ?
O7 K01 C26 92.3(2) 4_557 2_657 ?
O7 K01 C2 114.7(3) 4_557 . ?
O23 K01 O8 100.6(2) 2_657 4_557 ?
O23 K01 O7 83.1(2) 2_657 4_557 ?
O23 K01 O18 139.6(3) 2_657 3_455 ?
O23 K01 O22 55.8(2) 2_657 2_657 ?
O23 K01 O2 70.2(3) 2_657 . ?
O23 K01 C26 41.4(2) 2_657 2_657 ?
O23 K01 C2 88.1(3) 2_657 . ?
O23 K01 O17 158.1(3) 2_657 3_455 ?
O18 K01 O7 76.7(2) 3_455 4_557 ?
O18 K01 O22 163.8(3) 3_455 2_657 ?
O18 K01 O2 78.2(3) 3_455 . ?
O18 K01 C26 167.9(3) 3_455 2_657 ?
O18 K01 C2 69.8(3) 3_455 . ?
O18 K01 O17 59.2(2) 3_455 3_455 ?
O3 K01 O8 146.1(3) . 4_557 ?
O3 K01 O7 152.9(2) . 4_557 ?
O3 K01 O23 81.4(3) . 2_657 ?
O3 K01 O18 101.5(3) . 3_455 ?
O3 K01 O22 73.0(2) . 2_657 ?
O3 K01 O2 56.0(2) . . ?
O3 K01 C26 90.6(3) . 2_657 ?
O3 K01 C2 42.9(2) . . ?
O3 K01 O17 83.1(3) . 3_455 ?
O22 K01 O2 109.4(2) 2_657 . ?
O22 K01 C26 23.8(2) 2_657 2_657 ?
O22 K01 C2 111.5(2) 2_657 . ?
O2 K01 C26 108.7(2) . 2_657 ?
O2 K01 C2 22.8(3) . . ?
C2 K01 C26 120.3(3) . 2_657 ?
O17 K01 O7 116.9(2) 3_455 4_557 ?
O17 K01 O22 104.7(2) 3_455 2_657 ?
O17 K01 O2 113.0(3) 3_455 . ?
O17 K01 C26 123.7(2) 3_455 2_657 ?
O17 K01 C2 91.1(3) 3_455 . ?
O27 K02 O27 101.4(3) 1_545 2_647 ?
O28 K02 O27 62.5(2) 2_647 1_545 ?
O28 K02 O27 62.5(2) 1_545 2_647 ?
O28 K02 O27 54.2(2) 1_545 1_545 ?
O28 K02 O27 54.2(2) 2_647 2_647 ?
O28 K02 O28 68.6(4) 1_545 2_647 ?
O28 K02 O12 86.4(2) 1_545 . ?
O28 K02 O12 86.4(2) 2_647 2_657 ?
O28 K02 O12 151.5(3) 2_647 . ?
O28 K02 O12 151.5(3) 1_545 2_657 ?
O12 K02 O27 114.0(2) . 1_545 ?
O12 K02 O27 102.61(16) . 2_647 ?
O12 K02 O27 102.61(16) 2_657 1_545 ?
O12 K02 O27 114.0(2) 2_657 2_647 ?
O12 K02 O12 120.8(3) . 2_657 ?
O13 K02 O27 157.1(2) 2_657 1_545 ?
O13 K02 O27 78.2(2) 2_657 2_647 ?
O13 K02 O27 78.2(2) . 1_545 ?
O13 K02 O27 157.1(2) . 2_647 ?
O13 K02 O28 101.1(3) . 1_545 ?
O13 K02 O28 137.9(2) . 2_647 ?
O13 K02 O28 137.9(2) 2_657 1_545 ?
O13 K02 O28 101.1(3) 2_657 2_647 ?
O13 K02 O12 58.3(2) 2_657 2_657 ?
O13 K02 O12 88.1(3) 2_657 . ?
O13 K02 O12 88.1(3) . 2_657 ?
O13 K02 O12 58.3(2) . . ?
O13 K02 O13 111.2(4) . 2_657 ?
C28 O25 C31 120.7(6) . . ?
C35 O26 C31 111.3(6) . . ?
C22 O20 C25 118.9(6) . . ?
C34 O30 C1 121.4(6) . . ?
C17 O11 C13 116.7(7) . . ?
C25 O21 C29 115.6(6) . . ?
C13 O10 C10 120.7(6) . . ?
C19 O16 C23 113.2(7) . . ?
C7 O6 C11 115.0(7) . . ?
C7 O5 C4 120.8(6) . . ?
C9 O8 K01 123.1(5) . 4_547 ?
C19 O15 C16 121.2(7) . . ?
C8 O7 K01 98.4(5) . 4_547 ?
C27 O23 K01 126.9(5) . 2_657 ?
C5 O1 C1 114.6(8) . . ?
C21 O18 K01 120.7(6) . 3_545 ?
C32 O27 K02 87.4(5) . 1_565 ?
C33 O28 K02 119.1(6) . 1_565 ?
C14 O12 K02 102.4(5) . . ?
C15 O13 K02 122.0(6) . . ?
O26 C35 C34 111.0(6) . . ?
O26 C35 C36 106.0(6) . . ?
C34 C35 C36 111.8(6) . . ?
C3 O3 K01 127.1(6) . . ?
C26 O22 K01 90.2(5) . 2_657 ?
C2 O2 K01 89.0(5) . . ?
O30 C34 C35 108.6(6) . . ?
O30 C34 C33 108.1(6) . . ?
C33 C34 C35 113.5(6) . . ?
O25 C31 O26 111.0(7) . . ?
O25 C31 C32 107.0(7) . . ?
O26 C31 C32 112.1(6) . . ?
O25 C28 C27 107.0(6) . . ?
O25 C28 C29 110.5(6) . . ?
C29 C28 C27 113.1(7) . . ?
O6 C7 O5 112.0(6) . . ?
O6 C7 C8 114.4(8) . . ?
O5 C7 C8 106.9(7) . . ?
O28 C33 C34 109.0(7) . . ?
O28 C33 C32 113.6(8) . . ?
C34 C33 C32 111.8(7) . . ?
O10 C10 C9 105.5(7) . . ?
O10 C10 C11 109.1(6) . . ?
C11 C10 C9 116.0(8) . . ?
O8 C9 C10 112.3(7) . . ?
O8 C9 C8 110.6(6) . . ?
C10 C9 C8 108.9(7) . . ?
O11 C13 C14 111.9(7) . . ?
O10 C13 O11 107.2(7) . . ?
O10 C13 C14 109.2(8) . . ?
O20 C22 C21 106.9(7) . . ?
O20 C22 C23 112.0(7) . . ?
C23 C22 C21 110.5(7) . . ?
O7 C8 C7 117.2(8) . . ?
O7 C8 C9 109.2(8) . . ?
C7 C8 C9 108.5(6) . . ?
O23 C27 C28 108.2(7) . . ?
O23 C27 C26 107.5(7) . . ?
C26 C27 C28 110.5(7) . . ?
O5 C4 C5 107.8(7) . . ?
O5 C4 C3 105.2(8) . . ?
C3 C4 C5 114.2(8) . . ?
O21 C29 C28 109.2(7) . . ?
C30 C29 O21 106.2(6) . . ?
C30 C29 C28 115.3(8) . . ?
O16 C19 C20 111.8(8) . . ?
O15 C19 O16 109.0(8) . . ?
O15 C19 C20 108.9(8) . . ?
O18 C21 C22 105.6(7) . . ?
C20 C21 O18 114.2(8) . . ?
C20 C21 C22 112.2(8) . . ?
O13 C15 C14 112.3(9) . . ?
O13 C15 C16 110.4(7) . . ?
C14 C15 C16 111.1(8) . . ?
O6 C11 C10 109.2(7) . . ?
O6 C11 C12 105.7(8) . . ?
C10 C11 C12 117.2(10) . . ?
O20 C25 C26 106.1(7) . . ?
O21 C25 O20 112.1(8) . . ?
O21 C25 C26 110.1(7) . . ?
O27 C32 C31 115.1(7) . . ?
O27 C32 C33 110.5(8) . . ?
C31 C32 C33 108.9(7) . . ?
O22 C26 K01 66.0(5) . 2_657 ?
O22 C26 C27 110.7(8) . . ?
O22 C26 C25 112.4(7) . . ?
C27 C26 K01 84.1(5) . 2_657 ?
C27 C26 C25 109.0(7) . . ?
C25 C26 K01 165.7(6) . 2_657 ?
O30 C1 O1 108.8(9) . . ?
O30 C1 C2 107.8(11) . . ?
O1 C1 C2 114.4(8) . . ?
O29 C36 C35 112.4(8) . . ?
O16 C23 C22 112.5(8) . . ?
O16 C23 C24 106.7(8) . . ?
C22 C23 C24 112.3(8) . . ?
O11 C17 C18 107.1(8) . . ?
O11 C17 C16 111.0(7) . . ?
C18 C17 C16 116.4(8) . . ?
O12 C14 C13 114.1(7) . . ?
O12 C14 C15 110.4(9) . . ?
C13 C14 C15 111.2(7) . . ?
O19 C24 C23 110.8(9) . . ?
O1 C5 C4 108.3(8) . . ?
O1 C5 C6 107.2(11) . . ?
C6 C5 C4 112.2(10) . . ?
O3 C3 C4 114.0(8) . . ?
O3 C3 C2 106.7(8) . . ?
C4 C3 C2 112.3(10) . . ?
O14 C18 C17 111.5(9) . . ?
C19 C20 O17 114.1(9) . . ?
C21 C20 C19 111.3(9) . . ?
C21 C20 O17 108.3(9) . . ?
C29 C30 O24 111.7(8) . . ?
O9 C12 C11 110.8(8) . . ?
O2 C2 K01 68.2(5) . . ?
O2 C2 C1 113.0(9) . . ?
O2 C2 C3 113.8(10) . . ?
C1 C2 K01 168.8(7) . . ?
C1 C2 C3 105.6(9) . . ?
C3 C2 K01 83.1(5) . . ?
O15 C16 C15 106.2(8) . . ?
O15 C16 C17 110.7(7) . . ?
C17 C16 C15 116.7(7) . . ?
C5 C6 O4 105.7(13) . . ?
C20 O17 K01 99.0(6) . 3_545 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K01 O8 2.668(6) 4_557 ?
K01 O7 3.063(8) 4_557 ?
K01 O23 2.659(7) 2_657 ?
K01 O18 2.670(8) 3_455 ?
K01 O3 2.636(7) . ?
K01 O22 3.233(8) 2_657 ?
K01 O2 3.264(7) . ?
K01 C26 3.538(10) 2_657 ?
K01 C2 3.514(10) . ?
K01 O17 3.034(9) 3_455 ?
K02 O27 3.379(8) 2_647 ?
K02 O27 3.379(8) 1_545 ?
K02 O28 2.798(9) 1_545 ?
K02 O28 2.798(9) 2_647 ?
K02 O12 2.999(8) 2_657 ?
K02 O12 2.999(8) . ?
K02 O13 2.735(8) . ?
K02 O13 2.736(8) 2_657 ?
O25 C31 1.413(10) . ?
O25 C28 1.406(8) . ?
O26 C35 1.433(8) . ?
O26 C31 1.433(11) . ?
O20 C22 1.400(10) . ?
O20 C25 1.426(10) . ?
O30 C34 1.424(8) . ?
O30 C1 1.427(9) . ?
O11 C13 1.432(11) . ?
O11 C17 1.414(10) . ?
O21 C29 1.464(9) . ?
O21 C25 1.374(11) . ?
O10 C10 1.450(9) . ?
O10 C13 1.428(10) . ?
O16 C19 1.438(12) . ?
O16 C23 1.457(12) . ?
O6 C7 1.350(11) . ?
O6 C11 1.455(11) . ?
O5 C7 1.429(10) . ?
O5 C4 1.449(11) . ?
O8 K01 2.668(6) 4_547 ?
O8 C9 1.449(11) . ?
O15 C19 1.405(10) . ?
O15 C16 1.463(10) . ?
O7 K01 3.063(8) 4_547 ?
O7 C8 1.402(11) . ?
O29 C36 1.404(11) . ?
O23 K01 2.659(7) 2_657 ?
O23 C27 1.422(11) . ?
O1 C1 1.434(17) . ?
O1 C5 1.418(11) . ?
O18 K01 2.670(8) 3_545 ?
O18 C21 1.471(12) . ?
O27 K02 3.379(8) 1_565 ?
O27 C32 1.361(11) . ?
O28 K02 2.798(9) 1_565 ?
O28 C33 1.440(10) . ?
O24 C30 1.530(13) . ?
O14 C18 1.429(14) . ?
O12 C14 1.388(12) . ?
O13 C15 1.380(12) . ?
C35 C34 1.513(10) . ?
C35 C36 1.526(12) . ?
O3 C3 1.418(11) . ?
O22 K01 3.233(8) 2_657 ?
O22 C26 1.426(12) . ?
O9 C12 1.481(16) . ?
O2 C2 1.359(15) . ?
C34 C33 1.506(13) . ?
C31 C32 1.490(12) . ?
C28 C27 1.547(11) . ?
C28 C29 1.499(11) . ?
C7 C8 1.450(13) . ?
C33 C32 1.513(12) . ?
C10 C9 1.514(13) . ?
C10 C11 1.472(14) . ?
C9 C8 1.560(12) . ?
C13 C14 1.454(14) . ?
C22 C21 1.590(13) . ?
C22 C23 1.502(14) . ?
C27 C26 1.478(12) . ?
C4 C5 1.529(13) . ?
C4 C3 1.478(15) . ?
O19 C24 1.412(12) . ?
C29 C30 1.436(12) . ?
C19 C20 1.441(15) . ?
C21 C20 1.421(14) . ?
C15 C14 1.487(13) . ?
C15 C16 1.527(14) . ?
C11 C12 1.483(15) . ?
C25 C26 1.553(14) . ?
C26 K01 3.538(10) 2_657 ?
C1 C2 1.520(18) . ?
C23 C24 1.518(14) . ?
C17 C18 1.440(14) . ?
C17 C16 1.469(14) . ?
C5 C6 1.423(16) . ?
C3 C2 1.561(14) . ?
C20 O17 1.483(14) . ?
C6 O4 1.501(19) . ?
O17 K01 3.034(9) 3_545 ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.82(4)
2 0.18(4)
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.027 -0.649 542.8 172.8 ?
2 0.000 0.498 0.500 53.1 21.5 ?
3 0.170 0.520 0.012 35.7 20.7 ?
4 0.500 0.527 -0.144 542.8 172.8 ?
5 0.330 0.020 0.988 35.7 20.6 ?
6 0.500 -0.002 0.500 53.1 21.5 ?
7 0.670 0.020 0.012 35.7 20.7 ?
8 0.830 0.520 0.988 35.7 20.6 ?
