#------------------------------------------------------------------------------
#$Date: 2024-03-05 15:42:25 +0200 (Tue, 05 Mar 2024) $
#$Revision: 290306 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/11/1571124.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_1571124
loop_
_publ_author_name
'Li, Zunhua'
'Tan, Yingzi'
'Ding, Manhua'
'Tang, Linli'
'Zeng, Fei'
_publ_section_title
;
 Keto-Adamantane-Based Macrocycle Crystalline Supramolecular Assemblies
 Showing Selective Vapochromism to Tetrahydrofuran.
;
_journal_issue                   3
_journal_name_full               'Molecules (Basel, Switzerland)'
_journal_page_first              719
_journal_paper_doi               10.3390/molecules29030719
_journal_volume                  29
_journal_year                    2024
_chemical_formula_moiety         'C54 H60 O10, 2(C H2 Cl2)'
_chemical_formula_sum            'C56 H64 Cl4 O10'
_chemical_formula_weight         1038.87
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-01-14
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_cell_angle_alpha                114.04(4)
_cell_angle_beta                 99.38(4)
_cell_angle_gamma                112.59(4)
_cell_formula_units_Z            2
_cell_length_a                   14.54(5)
_cell_length_b                   15.25(5)
_cell_length_c                   15.42(5)
_cell_measurement_reflns_used    2033
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      19.43
_cell_measurement_theta_min      2.47
_cell_volume                     2668(15)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0960
_diffrn_reflns_av_unetI/netI     0.1313
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25065
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.563
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.279
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.4294
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1286 before and 0.0601 after correction.
The Ratio of minimum to maximum transmission is 0.5760.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_description       block
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.564
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     639
_refine_ls_number_reflns         9378
_refine_ls_number_restraints     256
_refine_ls_restrained_S_all      0.939
_refine_ls_R_factor_all          0.2078
_refine_ls_R_factor_gt           0.0908
_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)+(0.1655P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2400
_refine_ls_wR_factor_ref         0.3195
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3441
_reflns_number_total             9378
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            111.cif
_cod_data_source_block           11
_cod_original_cell_volume        2667(15)
_cod_database_code               1571124
_shelx_shelxl_version_number     2018/3
_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   0.957
_shelx_estimated_absorpt_t_min   0.946
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C38-C37 = C39-C37 = C42-C38 = C42-C41 = C41-C40 = C40-C39
 1.39 with sigma of 0.001
 C33-C32 = C29-C28 = C33-C28 = C30-C29 = C31-C30 = C32-C31
 1.39 with sigma of 0.001
 C16-C15 = C15-C14 = C14-C13 = C13-C11 = C11-C10 = C16-C10
 1.39 with sigma of 0.001
 C7-C6 = C6-C5 = C5-C4 = C4-C3 = C3-C2 = C7-C2
 1.39 with sigma of 0.001
 C25-C24 = C25-C18 = C19-C18 = C27-C24 = C26-C22 = C23-C22 = C22-C21 = C27-C20
 = C20-C19 = C21-C20 = C26-C24 = C23-C18
 1.54 with sigma of 0.001
 C36-C30 = C37-C36
 1.47 with sigma of 0.001
 C49-C46 = C46-C43 = C49-C48 = C45-C43 = C47-C45 = C48-C47 = C50-C49 = C44-C43
 = C51-C44 = C51-C50 = C52-C47 = C52-C51
 1.54 with sigma of 0.001
 C43-C42 = C49-C3 = C18-C15 = C28-C24
 1.47 with sigma of 0.001
 C9-C10 = C9-C5
 1.47 with sigma of 0.001
 C32-C31 \\sim C33-C32 \\sim C33-C28 \\sim C29-C28 \\sim C30-C29 \\sim C31-C30
 with sigma of 0.02
 C15-C14 \\sim C16-C15 \\sim C14-C13 \\sim C13-C11 \\sim C11-C10 \\sim C16-C10
 with sigma of 0.02
 C42-C38 \\sim C42-C41 \\sim C41-C40 \\sim C40-C39 \\sim C39-C37 \\sim C38-C37
 with sigma of 0.02
 C7-C2 \\sim C7-C6 \\sim C6-C5 \\sim C5-C4 \\sim C4-C3 \\sim C3-C2
 with sigma of 0.02
 C9-C10 \\sim C9-C5
 with sigma of 0.02
 C23-C22 \\sim C26-C22 \\sim C22-C21 \\sim C26-C24 \\sim C23-C18 \\sim C21-C20
\\sim C20-C19 \\sim C19-C18
 \\sim C25-C18 \\sim C25-C24 \\sim C27-C24 \\sim C27-C20
 with sigma of 0.02
 C37-C36 \\sim C36-C30
 with sigma of 0.02
 C48-C47 \\sim C47-C45 \\sim C52-C51 \\sim C49-C48 \\sim C45-C43 \\sim C51-C44
\\sim C51-C50 \\sim C49-C46
 \\sim C46-C43 \\sim C52-C47 \\sim C50-C49 \\sim C44-C43
 with sigma of 0.02
 C18-C15 \\sim C28-C24 \\sim C49-C3 \\sim C43-C42
 with sigma of 0.02
 C9-C5 \\sim C9-C10
 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 C20(H20), C22(H22), C47(H47), C51(H51)
3.b Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C21(H21A,H21B), C23(H23A,H23B), C25(H25A,H25B), C26(H26A,
 H26B), C27(H27A,H27B), C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B),
 C48(H48A,H48B), C50(H50A,H50B), C52(H52A,H52B), C53(H53A,H53B), C54(H54A,H54B)
3.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C13(H13), C16(H16), C29(H29), C32(H32), C38(H38), C40(H40)
3.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C8(H8A,H8B,H8C), C12(H12A,H12B,H12C), C17(H17A,H17B,H17C),
 C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C55(H55A,H55B,H55C), C56(H56A,H56B,
 H56C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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 0.5733(7) 0.7830(6) 0.5220(6) 0.104(3) Uani 1 1 d . . . . .
H1A H 0.559764 0.841897 0.529104 0.156 Uiso 1 1 calc R U . . .
H1B H 0.645379 0.813742 0.567282 0.156 Uiso 1 1 calc R U . . .
H1C H 0.523124 0.736627 0.539188 0.156 Uiso 1 1 calc R U . . .
C2 C 0.5379(4) 0.6093(4) 0.3823(3) 0.0579(16) Uani 1 1 d D . . . .
C3 C 0.4678(4) 0.5311(3) 0.2808(3) 0.0520(14) Uani 1 1 d D . . . .
C4 C 0.4528(4) 0.4258(4) 0.2510(4) 0.0557(15) Uani 1 1 d D . . . .
H4 H 0.405653 0.369691 0.184169 0.067 Uiso 1 1 calc R U . . .
C5 C 0.5009(4) 0.3957(3) 0.3109(3) 0.0559(15) Uani 1 1 d D . . . .
C6 C 0.5706(4) 0.4795(4) 0.4111(3) 0.0610(16) Uani 1 1 d D . . . .
C7 C 0.5879(4) 0.5866(4) 0.4487(4) 0.0637(17) Uani 1 1 d D . . . .
H7 H 0.632006 0.641861 0.516632 0.076 Uiso 1 1 calc R U . . .
C8 C 0.7056(6) 0.5350(6) 0.5683(5) 0.091(2) Uani 1 1 d . . . . .
H8A H 0.759259 0.585955 0.557492 0.136 Uiso 1 1 calc R U . . .
H8B H 0.736377 0.502061 0.596058 0.136 Uiso 1 1 calc R U . . .
H8C H 0.680310 0.574039 0.615520 0.136 Uiso 1 1 calc R U . . .
C9 C 0.4849(4) 0.2830(4) 0.2687(4) 0.0669(17) Uani 1 1 d D . . . .
C10 C 0.5807(3) 0.2706(4) 0.2729(4) 0.0592(16) Uani 1 1 d D . . . .
C11 C 0.5867(4) 0.1819(4) 0.2734(5) 0.0653(17) Uani 1 1 d D . . . .
C12 C 0.5100(7) 0.0228(6) 0.2910(7) 0.105(3) Uani 1 1 d . . . . .
H12A H 0.530387 -0.018573 0.239883 0.158 Uiso 1 1 calc R U . . .
H12B H 0.442691 -0.026736 0.288154 0.158 Uiso 1 1 calc R U . . .
H12C H 0.564440 0.059675 0.357764 0.158 Uiso 1 1 calc R U . . .
C13 C 0.6808(4) 0.1777(5) 0.2750(5) 0.0736(19) Uani 1 1 d D . . . .
H13 H 0.685826 0.118839 0.275197 0.088 Uiso 1 1 calc R U . . .
C14 C 0.7673(4) 0.2607(4) 0.2763(5) 0.0666(17) Uani 1 1 d D . . . .
C15 C 0.7692(3) 0.3543(4) 0.2807(4) 0.0588(16) Uani 1 1 d D . . . .
C16 C 0.6718(3) 0.3514(4) 0.2770(4) 0.0629(16) Uani 1 1 d D . . . .
H16 H 0.667013 0.410693 0.277399 0.075 Uiso 1 1 calc R U . . .
C17 C 0.8747(6) 0.1744(6) 0.2883(6) 0.094(2) Uani 1 1 d . . . . .
H17A H 0.820016 0.100521 0.234944 0.140 Uiso 1 1 calc R U . . .
H17B H 0.872080 0.185283 0.353524 0.140 Uiso 1 1 calc R U . . .
H17C H 0.944129 0.184858 0.288133 0.140 Uiso 1 1 calc R U . . .
C18 C 0.8611(3) 0.4463(3) 0.2870(3) 0.0611(16) Uani 1 1 d D . . . .
C19 C 0.9630(3) 0.4980(5) 0.3804(4) 0.0728(18) Uani 1 1 d D . . . .
H19A H 0.948876 0.527136 0.442433 0.087 Uiso 1 1 calc R U . . .
H19B H 0.978277 0.440168 0.376516 0.087 Uiso 1 1 calc R U . . .
C20 C 1.0631(4) 0.5916(4) 0.3886(4) 0.0749(19) Uani 1 1 d D . . . .
H20 H 1.125698 0.619327 0.447848 0.090 Uiso 1 1 calc R U . . .
C21 C 1.0847(4) 0.5475(5) 0.2894(4) 0.084(2) Uani 1 1 d D . . . .
H21A H 1.099390 0.488136 0.280521 0.101 Uiso 1 1 calc R U . . .
H21B H 1.147039 0.606417 0.293563 0.101 Uiso 1 1 calc R U . . .
C22 C 0.9852(3) 0.5040(4) 0.1974(4) 0.0734(18) Uani 1 1 d D . . . .
H22 H 0.998870 0.477023 0.134115 0.088 Uiso 1 1 calc R U . . .
C23 C 0.8871(4) 0.4088(4) 0.1897(4) 0.0717(18) Uani 1 1 d D . . . .
H23A H 0.901347 0.348762 0.179010 0.086 Uiso 1 1 calc R U . . .
H23B H 0.825049 0.380702 0.130844 0.086 Uiso 1 1 calc R U . . .
C24 C 0.9395(3) 0.6449(3) 0.3112(3) 0.0588(16) Uani 1 1 d D . . . .
C25 C 0.8446(3) 0.5443(3) 0.3003(4) 0.0557(15) Uani 1 1 d D . . . .
H25A H 0.826985 0.569869 0.360561 0.067 Uiso 1 1 calc R U . . .
H25B H 0.782647 0.516769 0.241550 0.067 Uiso 1 1 calc R U . . .
C26 C 0.9629(5) 0.5993(4) 0.2133(4) 0.0660(17) Uani 1 1 d D . . . .
H26A H 0.901785 0.572846 0.154375 0.079 Uiso 1 1 calc R U . . .
H26B H 1.024891 0.658801 0.217669 0.079 Uiso 1 1 calc R U . . .
C27 C 1.0413(4) 0.6860(4) 0.3997(4) 0.0717(18) Uani 1 1 d D . . . .
H27A H 1.102733 0.743201 0.400971 0.086 Uiso 1 1 calc R U . . .
H27B H 1.032747 0.718630 0.464359 0.086 Uiso 1 1 calc R U . . .
C28 C 0.9150(4) 0.7338(4) 0.3256(3) 0.0532(15) Uani 1 1 d D . . . .
C29 C 0.9027(4) 0.7656(4) 0.2537(4) 0.0608(16) Uani 1 1 d D . . . .
H29 H 0.917991 0.732227 0.196841 0.073 Uiso 1 1 calc R U . . .
C30 C 0.8704(4) 0.8412(4) 0.2565(3) 0.0572(15) Uani 1 1 d D . . . .
C31 C 0.8533(4) 0.8946(4) 0.3445(3) 0.0644(17) Uani 1 1 d D . . . .
C32 C 0.8679(4) 0.8726(4) 0.4232(4) 0.0656(17) Uani 1 1 d D . . . .
H32 H 0.860126 0.911668 0.483442 0.079 Uiso 1 1 calc R U . . .
C33 C 0.8945(4) 0.7909(4) 0.4099(4) 0.0619(17) Uani 1 1 d D . . . .
C34 C 0.8887(6) 0.8252(6) 0.5782(5) 0.082(2) Uani 1 1 d . . . . .
H34A H 0.819381 0.819300 0.559218 0.123 Uiso 1 1 calc R U . . .
H34B H 0.943757 0.901930 0.615638 0.123 Uiso 1 1 calc R U . . .
H34C H 0.892234 0.793772 0.620551 0.123 Uiso 1 1 calc R U . . .
C35 C 0.7742(7) 1.0039(7) 0.4211(7) 0.106(3) Uani 1 1 d . . . . .
H35A H 0.710773 0.939314 0.406042 0.159 Uiso 1 1 calc R U . . .
H35B H 0.754786 1.055195 0.414835 0.159 Uiso 1 1 calc R U . . .
H35C H 0.823584 1.038543 0.489788 0.159 Uiso 1 1 calc R U . . .
C36 C 0.8446(3) 0.8523(5) 0.1665(4) 0.0671(18) Uani 1 1 d D . . . .
C37 C 0.7380(3) 0.8378(4) 0.1243(4) 0.0582(16) Uani 1 1 d D . . . .
C38 C 0.6512(3) 0.7711(4) 0.1374(4) 0.0563(15) Uani 1 1 d D . . . .
H38 H 0.665709 0.738464 0.173294 0.068 Uiso 1 1 calc R U . . .
C39 C 0.7160(4) 0.8854(5) 0.0694(4) 0.0643(17) Uani 1 1 d D . . . .
C40 C 0.6123(3) 0.8663(5) 0.0325(4) 0.0697(18) Uani 1 1 d D . . . .
H40 H 0.597535 0.898389 -0.003852 0.084 Uiso 1 1 calc R U . . .
C41 C 0.5306(4) 0.7989(4) 0.0501(4) 0.0612(16) Uani 1 1 d D . . . .
C42 C 0.5452(3) 0.7473(4) 0.1032(4) 0.0525(14) Uani 1 1 d D . . . .
C43 C 0.4599(3) 0.6718(3) 0.1195(3) 0.0543(15) Uani 1 1 d D . . . .
C44 C 0.3796(4) 0.5641(3) 0.0167(3) 0.0647(17) Uani 1 1 d D . . . .
H44A H 0.347825 0.582400 -0.029010 0.078 Uiso 1 1 calc R U . . .
H44B H 0.418192 0.529294 -0.014849 0.078 Uiso 1 1 calc R U . . .
C45 C 0.3952(4) 0.7216(4) 0.1700(4) 0.0676(17) Uani 1 1 d D . . . .
H45A H 0.443612 0.786224 0.237424 0.081 Uiso 1 1 calc R U . . .
H45B H 0.366178 0.746108 0.129190 0.081 Uiso 1 1 calc R U . . .
C46 C 0.5029(3) 0.6370(4) 0.1905(4) 0.0519(14) Uani 1 1 d D . . . .
H46A H 0.553160 0.703508 0.256221 0.062 Uiso 1 1 calc R U . . .
H46B H 0.542918 0.602867 0.161269 0.062 Uiso 1 1 calc R U . . .
C47 C 0.3018(3) 0.6403(4) 0.1816(4) 0.0709(19) Uani 1 1 d D . . . .
H47 H 0.262414 0.675775 0.212052 0.085 Uiso 1 1 calc R U . . .
C48 C 0.3494(4) 0.6064(5) 0.2509(4) 0.0680(17) Uani 1 1 d D . . . .
H48A H 0.291062 0.552406 0.256018 0.082 Uiso 1 1 calc R U . . .
H48B H 0.393478 0.670983 0.319255 0.082 Uiso 1 1 calc R U . . .
C49 C 0.4181(3) 0.5565(3) 0.2100(3) 0.0534(15) Uani 1 1 d D . . . .
C50 C 0.3405(4) 0.4539(4) 0.1031(3) 0.0692(18) Uani 1 1 d D . . . .
H50A H 0.379517 0.418740 0.072985 0.083 Uiso 1 1 calc R U . . .
H50B H 0.283796 0.401207 0.110849 0.083 Uiso 1 1 calc R U . . .
C51 C 0.2892(3) 0.4812(4) 0.0294(4) 0.0660(17) Uani 1 1 d D . . . .
H51 H 0.241157 0.413402 -0.037397 0.079 Uiso 1 1 calc R U . . .
C52 C 0.2256(4) 0.5354(4) 0.0758(4) 0.077(2) Uani 1 1 d D . . . .
H52A H 0.167358 0.483615 0.083035 0.093 Uiso 1 1 calc R U . . .
H52B H 0.194566 0.554770 0.030708 0.093 Uiso 1 1 calc R U . . .
C53 C 1.1671(10) 0.9065(10) 0.1883(8) 0.154(4) Uani 1 1 d . . . . .
H53A H 1.218307 0.973059 0.192308 0.185 Uiso 1 1 calc R U . . .
H53B H 1.096922 0.900522 0.170927 0.185 Uiso 1 1 calc R U . . .
C55 C 0.7844(6) 1.0207(6) 0.0165(6) 0.090(2) Uani 1 1 d . . . . .
H55A H 0.729533 0.972735 -0.051369 0.135 Uiso 1 1 calc R U . . .
H55B H 0.850376 1.065770 0.013973 0.135 Uiso 1 1 calc R U . . .
H55C H 0.762381 1.067577 0.060346 0.135 Uiso 1 1 calc R U . . .
C56 C 0.4108(6) 0.8543(6) -0.0116(6) 0.088(2) Uani 1 1 d . . . . .
H56A H 0.421138 0.843375 -0.074394 0.133 Uiso 1 1 calc R U . . .
H56B H 0.461466 0.929186 0.042754 0.133 Uiso 1 1 calc R U . . .
H56C H 0.338904 0.840748 -0.019811 0.133 Uiso 1 1 calc R U . . .
Cl3 Cl 1.2037(3) 0.9180(3) 0.3049(2) 0.1885(15) Uani 1 1 d . . . . .
Cl4 Cl 1.1622(3) 0.7918(3) 0.0920(3) 0.1986(16) Uani 1 1 d . . . . .
O1 O 0.3917(4) 0.2022(4) 0.2239(4) 0.0912(15) Uani 1 1 d . . . . .
O2 O 0.4991(4) 0.1027(4) 0.2723(4) 0.0890(15) Uani 1 1 d . . . . .
O3 O 0.6169(3) 0.4495(4) 0.4720(3) 0.0745(12) Uani 1 1 d . . . . .
O4 O 0.8569(4) 0.2516(4) 0.2711(4) 0.0869(14) Uani 1 1 d . . . . .
O5 O 0.9045(4) 0.7673(4) 0.4887(3) 0.0767(13) Uani 1 1 d . . . . .
O6 O 0.9078(4) 0.8613(5) 0.1220(4) 0.0979(16) Uani 1 1 d . . . . .
O7 O 0.8238(4) 0.9726(4) 0.3509(3) 0.0803(13) Uani 1 1 d . . . . .
O8 O 0.8008(3) 0.9540(3) 0.0568(3) 0.0754(13) Uani 1 1 d . . . . .
O9 O 0.4270(3) 0.7797(4) 0.0129(3) 0.0780(13) Uani 1 1 d . . . . .
O10 O 0.5612(3) 0.7193(4) 0.4199(3) 0.0728(12) Uani 1 1 d . . . . .
C54 C 1.1407(7) 1.1892(7) 0.1264(7) 0.118(3) Uani 1 1 d . . . . .
H54A H 1.128793 1.158414 0.054066 0.142 Uiso 1 1 calc R U . . .
H54B H 1.217568 1.227534 0.164795 0.142 Uiso 1 1 calc R U . . .
Cl1 Cl 1.0951(3) 1.2831(2) 0.1628(3) 0.1671(12) Uani 1 1 d . . . . .
Cl2 Cl 1.0763(3) 1.0834(3) 0.1475(2) 0.1512(11) 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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O10 C1 H1A 109.5 . . ?
O10 C1 H1B 109.5 . . ?
O10 C1 H1C 109.5 . . ?
C3 C2 O10 117.6(4) . . ?
C7 C2 C3 124.7(5) . . ?
C7 C2 O10 117.7(4) . . ?
C2 C3 C49 124.4(4) . . ?
C4 C3 C2 112.7(4) . . ?
C4 C3 C49 122.9(4) . . ?
C3 C4 H4 116.6 . . ?
C5 C4 C3 126.7(4) . . ?
C5 C4 H4 116.6 . . ?
C4 C5 C6 116.5(5) . . ?
C4 C5 C9 121.9(4) . . ?
C6 C5 C9 121.5(4) . . ?
C7 C6 C5 120.8(5) . . ?
O3 C6 C5 116.8(5) . . ?
O3 C6 C7 122.3(4) . . ?
C2 C7 H7 120.8 . . ?
C6 C7 C2 118.5(5) . . ?
C6 C7 H7 120.8 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O3 C8 H8A 109.5 . . ?
O3 C8 H8B 109.5 . . ?
O3 C8 H8C 109.5 . . ?
C10 C9 C5 117.7(4) . . ?
O1 C9 C5 119.3(4) . . ?
O1 C9 C10 122.7(5) . . ?
C11 C10 C9 123.9(4) . . ?
C16 C10 C9 119.2(4) . . ?
C16 C10 C11 116.9(5) . . ?
C13 C11 C10 118.8(5) . . ?
O2 C11 C10 118.1(5) . . ?
O2 C11 C13 123.1(4) . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O2 C12 H12A 109.5 . . ?
O2 C12 H12B 109.5 . . ?
O2 C12 H12C 109.5 . . ?
C11 C13 H13 119.7 . . ?
C11 C13 C14 120.7(5) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 C15 123.9(5) . . ?
O4 C14 C13 119.8(5) . . ?
O4 C14 C15 116.3(4) . . ?
C14 C15 C18 125.4(4) . . ?
C16 C15 C14 111.9(4) . . ?
C16 C15 C18 122.7(4) . . ?
C10 C16 C15 127.8(5) . . ?
C10 C16 H16 116.1 . . ?
C15 C16 H16 116.1 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O4 C17 H17A 109.5 . . ?
O4 C17 H17B 109.5 . . ?
O4 C17 H17C 109.5 . . ?
C15 C18 C19 111.5(4) . . ?
C15 C18 C23 111.9(4) . . ?
C15 C18 C25 114.5(4) . . ?
C23 C18 C19 108.4(5) . . ?
C25 C18 C19 104.6(4) . . ?
C25 C18 C23 105.4(4) . . ?
C18 C19 H19A 108.8 . . ?
C18 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
C20 C19 C18 113.9(4) . . ?
C20 C19 H19A 108.8 . . ?
C20 C19 H19B 108.8 . . ?
C19 C20 H20 110.1 . . ?
C21 C20 C19 109.5(5) . . ?
C21 C20 H20 110.1 . . ?
C27 C20 C19 109.1(5) . . ?
C27 C20 H20 110.1 . . ?
C27 C20 C21 107.9(5) . . ?
C20 C21 H21A 109.9 . . ?
C20 C21 H21B 109.9 . . ?
C20 C21 C22 109.1(5) . . ?
H21A C21 H21B 108.3 . . ?
C22 C21 H21A 109.9 . . ?
C22 C21 H21B 109.9 . . ?
C21 C22 H22 109.5 . . ?
C23 C22 C21 109.6(5) . . ?
C23 C22 H22 109.5 . . ?
C23 C22 C26 109.7(5) . . ?
C26 C22 C21 109.0(5) . . ?
C26 C22 H22 109.5 . . ?
C18 C23 H23A 109.2 . . ?
C18 C23 H23B 109.2 . . ?
C22 C23 C18 112.0(4) . . ?
C22 C23 H23A 109.2 . . ?
C22 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C26 C24 C25 105.6(4) . . ?
C26 C24 C27 105.1(5) . . ?
C27 C24 C25 109.3(4) . . ?
C28 C24 C25 111.9(4) . . ?
C28 C24 C26 112.7(3) . . ?
C28 C24 C27 111.9(4) . . ?
C18 C25 C24 117.0(4) . . ?
C18 C25 H25A 108.1 . . ?
C18 C25 H25B 108.1 . . ?
C24 C25 H25A 108.1 . . ?
C24 C25 H25B 108.1 . . ?
H25A C25 H25B 107.3 . . ?
C22 C26 C24 112.2(4) . . ?
C22 C26 H26A 109.2 . . ?
C22 C26 H26B 109.2 . . ?
C24 C26 H26A 109.2 . . ?
C24 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
C20 C27 C24 112.0(4) . . ?
C20 C27 H27A 109.2 . . ?
C20 C27 H27B 109.2 . . ?
C24 C27 H27A 109.2 . . ?
C24 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
C29 C28 C24 124.0(4) . . ?
C33 C28 C24 123.7(4) . . ?
C33 C28 C29 112.1(4) . . ?
C28 C29 H29 116.0 . . ?
C30 C29 C28 128.0(4) . . ?
C30 C29 H29 116.0 . . ?
C29 C30 C31 115.2(4) . . ?
C29 C30 C36 121.0(4) . . ?
C31 C30 C36 123.4(5) . . ?
C30 C31 C32 121.4(5) . . ?
O7 C31 C30 116.7(4) . . ?
O7 C31 C32 121.9(4) . . ?
C31 C32 H32 120.8 . . ?
C33 C32 C31 118.4(5) . . ?
C33 C32 H32 120.8 . . ?
C28 C33 O5 118.2(4) . . ?
C32 C33 C28 124.6(4) . . ?
C32 C33 O5 117.2(4) . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O5 C34 H34A 109.5 . . ?
O5 C34 H34B 109.5 . . ?
O5 C34 H34C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O7 C35 H35A 109.5 . . ?
O7 C35 H35B 109.5 . . ?
O7 C35 H35C 109.5 . . ?
C37 C36 C30 118.9(4) . . ?
O6 C36 C30 119.1(4) . . ?
O6 C36 C37 121.6(4) . . ?
C38 C37 C36 119.4(4) . . ?
C38 C37 C39 116.1(4) . . ?
C39 C37 C36 124.5(3) . . ?
C37 C38 H38 116.1 . . ?
C42 C38 C37 127.8(4) . . ?
C42 C38 H38 116.1 . . ?
C40 C39 C37 120.0(4) . . ?
O8 C39 C37 117.7(4) . . ?
O8 C39 C40 122.2(4) . . ?
C39 C40 H40 120.1 . . ?
C39 C40 C41 119.8(5) . . ?
C41 C40 H40 120.1 . . ?
C40 C41 C42 124.0(5) . . ?
O9 C41 C40 119.6(4) . . ?
O9 C41 C42 116.4(4) . . ?
C38 C42 C41 112.3(4) . . ?
C38 C42 C43 122.1(4) . . ?
C41 C42 C43 125.5(4) . . ?
C42 C43 C44 110.4(4) . . ?
C42 C43 C45 113.9(4) . . ?
C42 C43 C46 113.3(4) . . ?
C45 C43 C44 107.6(5) . . ?
C46 C43 C44 106.6(5) . . ?
C46 C43 C45 104.5(4) . . ?
C43 C44 H44A 109.1 . . ?
C43 C44 H44B 109.1 . . ?
H44A C44 H44B 107.8 . . ?
C51 C44 C43 112.7(4) . . ?
C51 C44 H44A 109.1 . . ?
C51 C44 H44B 109.1 . . ?
C43 C45 H45A 108.8 . . ?
C43 C45 H45B 108.8 . . ?
H45A C45 H45B 107.7 . . ?
C47 C45 C43 113.9(5) . . ?
C47 C45 H45A 108.8 . . ?
C47 C45 H45B 108.8 . . ?
C43 C46 H46A 108.2 . . ?
C43 C46 H46B 108.2 . . ?
C43 C46 C49 116.4(4) . . ?
H46A C46 H46B 107.3 . . ?
C49 C46 H46A 108.2 . . ?
C49 C46 H46B 108.2 . . ?
C45 C47 H47 110.1 . . ?
C45 C47 C48 108.3(4) . . ?
C48 C47 H47 110.1 . . ?
C52 C47 C45 109.7(5) . . ?
C52 C47 H47 110.1 . . ?
C52 C47 C48 108.4(5) . . ?
C47 C48 H48A 109.1 . . ?
C47 C48 H48B 109.1 . . ?
C47 C48 C49 112.4(4) . . ?
H48A C48 H48B 107.8 . . ?
C49 C48 H48A 109.1 . . ?
C49 C48 H48B 109.1 . . ?
C3 C49 C46 111.9(4) . . ?
C3 C49 C48 111.3(4) . . ?
C3 C49 C50 113.7(4) . . ?
C46 C49 C48 109.0(4) . . ?
C50 C49 C46 105.5(4) . . ?
C50 C49 C48 105.0(5) . . ?
C49 C50 H50A 108.9 . . ?
C49 C50 H50B 108.9 . . ?
H50A C50 H50B 107.7 . . ?
C51 C50 C49 113.4(5) . . ?
C51 C50 H50A 108.9 . . ?
C51 C50 H50B 108.9 . . ?
C44 C51 C50 108.6(4) . . ?
C44 C51 H51 110.0 . . ?
C50 C51 H51 110.0 . . ?
C52 C51 C44 108.8(5) . . ?
C52 C51 C50 109.3(5) . . ?
C52 C51 H51 110.0 . . ?
C47 C52 H52A 109.8 . . ?
C47 C52 H52B 109.8 . . ?
C51 C52 C47 109.2(5) . . ?
C51 C52 H52A 109.8 . . ?
C51 C52 H52B 109.8 . . ?
H52A C52 H52B 108.3 . . ?
H53A C53 H53B 107.9 . . ?
Cl3 C53 H53A 109.2 . . ?
Cl3 C53 H53B 109.2 . . ?
Cl3 C53 Cl4 112.1(6) . . ?
Cl4 C53 H53A 109.2 . . ?
Cl4 C53 H53B 109.2 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O8 C55 H55A 109.5 . . ?
O8 C55 H55B 109.5 . . ?
O8 C55 H55C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O9 C56 H56A 109.5 . . ?
O9 C56 H56B 109.5 . . ?
O9 C56 H56C 109.5 . . ?
C11 O2 C12 118.8(5) . . ?
C6 O3 C8 119.2(5) . . ?
C14 O4 C17 121.3(5) . . ?
C33 O5 C34 121.0(5) . . ?
C31 O7 C35 118.4(5) . . ?
C39 O8 C55 118.7(5) . . ?
C41 O9 C56 119.7(4) . . ?
C2 O10 C1 118.7(4) . . ?
H54A C54 H54B 107.9 . . ?
Cl1 C54 H54A 109.3 . . ?
Cl1 C54 H54B 109.3 . . ?
Cl2 C54 H54A 109.3 . . ?
Cl2 C54 H54B 109.3 . . ?
Cl2 C54 Cl1 111.7(5) . . ?
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
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 O10 1.409(9) . ?
C2 C3 1.391(4) . ?
C2 C7 1.391(3) . ?
C2 O10 1.404(8) . ?
C3 C4 1.391(5) . ?
C3 C49 1.472(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.390(3) . ?
C5 C6 1.390(4) . ?
C5 C9 1.471(5) . ?
C6 C7 1.390(5) . ?
C6 O3 1.386(6) . ?
C7 H7 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C8 O3 1.440(8) . ?
C9 C10 1.470(5) . ?
C9 O1 1.244(7) . ?
C10 C11 1.390(5) . ?
C10 C16 1.390(4) . ?
C11 C13 1.390(5) . ?
C11 O2 1.369(7) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C12 O2 1.419(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.391(4) . ?
C14 C15 1.391(5) . ?
C14 O4 1.374(8) . ?
C15 C16 1.390(5) . ?
C15 C18 1.472(4) . ?
C16 H16 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C17 O4 1.410(8) . ?
C18 C19 1.541(4) . ?
C18 C23 1.541(5) . ?
C18 C25 1.541(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.540(4) . ?
C20 H20 0.9800 . ?
C20 C21 1.540(5) . ?
C20 C27 1.540(5) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.540(4) . ?
C22 H22 0.9800 . ?
C22 C23 1.540(4) . ?
C22 C26 1.540(5) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.541(4) . ?
C24 C26 1.541(4) . ?
C24 C27 1.541(4) . ?
C24 C28 1.472(4) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.391(4) . ?
C28 C33 1.391(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.390(4) . ?
C30 C31 1.390(4) . ?
C30 C36 1.471(5) . ?
C31 C32 1.390(4) . ?
C31 O7 1.385(7) . ?
C32 H32 0.9300 . ?
C32 C33 1.390(4) . ?
C33 O5 1.402(7) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C34 O5 1.416(8) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C35 O7 1.420(9) . ?
C36 C37 1.471(5) . ?
C36 O6 1.232(7) . ?
C37 C38 1.391(3) . ?
C37 C39 1.391(3) . ?
C38 H38 0.9300 . ?
C38 C42 1.391(5) . ?
C39 C40 1.390(5) . ?
C39 O8 1.379(6) . ?
C40 H40 0.9300 . ?
C40 C41 1.390(3) . ?
C41 C42 1.391(3) . ?
C41 O9 1.387(7) . ?
C42 C43 1.472(3) . ?
C43 C44 1.541(4) . ?
C43 C45 1.541(3) . ?
C43 C46 1.540(3) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C51 1.540(4) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C47 1.540(4) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C49 1.541(3) . ?
C47 H47 0.9800 . ?
C47 C48 1.540(3) . ?
C47 C52 1.540(4) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 C49 1.541(4) . ?
C49 C50 1.540(4) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 C51 1.540(4) . ?
C51 H51 0.9800 . ?
C51 C52 1.540(3) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 Cl3 1.705(11) . ?
C53 Cl4 1.738(12) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C55 O8 1.461(7) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C56 O9 1.420(7) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 Cl1 1.732(9) . ?
C54 Cl2 1.719(9) . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 C3 C4 C5 -1.1(8) . . . . ?
C2 C3 C49 C46 62.6(7) . . . . ?
C2 C3 C49 C48 -59.7(7) . . . . ?
C2 C3 C49 C50 -177.9(5) . . . . ?
C3 C2 C7 C6 2.4(9) . . . . ?
C3 C2 O10 C1 142.8(6) . . . . ?
C3 C4 C5 C6 0.6(8) . . . . ?
C3 C4 C5 C9 -175.5(5) . . . . ?
C3 C49 C50 C51 -179.8(4) . . . . ?
C4 C3 C49 C46 -114.4(5) . . . . ?
C4 C3 C49 C48 123.3(6) . . . . ?
C4 C3 C49 C50 5.0(7) . . . . ?
C4 C5 C6 C7 1.5(8) . . . . ?
C4 C5 C6 O3 178.5(5) . . . . ?
C4 C5 C9 C10 120.6(6) . . . . ?
C4 C5 C9 O1 -53.6(8) . . . . ?
C5 C6 C7 C2 -2.9(8) . . . . ?
C5 C6 O3 C8 167.3(5) . . . . ?
C5 C9 C10 C11 154.9(6) . . . . ?
C5 C9 C10 C16 -24.9(8) . . . . ?
C6 C5 C9 C10 -55.3(8) . . . . ?
C6 C5 C9 O1 130.5(6) . . . . ?
C7 C2 C3 C4 -0.4(8) . . . . ?
C7 C2 C3 C49 -177.8(5) . . . . ?
C7 C2 O10 C1 -38.3(8) . . . . ?
C7 C6 O3 C8 -15.8(8) . . . . ?
C9 C5 C6 C7 177.6(5) . . . . ?
C9 C5 C6 O3 -5.4(8) . . . . ?
C9 C10 C11 C13 178.4(6) . . . . ?
C9 C10 C11 O2 -1.6(9) . . . . ?
C9 C10 C16 C15 -179.5(6) . . . . ?
C10 C11 C13 C14 0.1(9) . . . . ?
C10 C11 O2 C12 -169.0(6) . . . . ?
C11 C10 C16 C15 0.6(9) . . . . ?
C11 C13 C14 C15 2.9(10) . . . . ?
C11 C13 C14 O4 -175.8(6) . . . . ?
C13 C11 O2 C12 11.0(9) . . . . ?
C13 C14 C15 C16 -3.8(9) . . . . ?
C13 C14 C15 C18 177.0(5) . . . . ?
C13 C14 O4 C17 -14.9(9) . . . . ?
C14 C15 C16 C10 2.0(9) . . . . ?
C14 C15 C18 C19 -56.5(7) . . . . ?
C14 C15 C18 C23 65.1(7) . . . . ?
C14 C15 C18 C25 -175.0(5) . . . . ?
C15 C14 O4 C17 166.3(6) . . . . ?
C15 C18 C19 C20 177.6(4) . . . . ?
C15 C18 C23 C22 -178.4(4) . . . . ?
C15 C18 C25 C24 177.9(4) . . . . ?
C16 C10 C11 C13 -1.8(9) . . . . ?
C16 C10 C11 O2 178.2(5) . . . . ?
C16 C15 C18 C19 124.3(6) . . . . ?
C16 C15 C18 C23 -114.1(6) . . . . ?
C16 C15 C18 C25 5.8(7) . . . . ?
C18 C15 C16 C10 -178.7(5) . . . . ?
C18 C19 C20 C21 -56.9(6) . . . . ?
C18 C19 C20 C27 61.0(6) . . . . ?
C19 C18 C23 C22 -55.0(5) . . . . ?
C19 C18 C25 C24 55.6(5) . . . . ?
C19 C20 C21 C22 58.6(6) . . . . ?
C19 C20 C27 C24 -55.8(6) . . . . ?
C20 C21 C22 C23 -60.8(6) . . . . ?
C20 C21 C22 C26 59.2(6) . . . . ?
C21 C20 C27 C24 63.1(6) . . . . ?
C21 C22 C23 C18 60.1(6) . . . . ?
C21 C22 C26 C24 -60.8(6) . . . . ?
C23 C18 C19 C20 54.0(6) . . . . ?
C23 C18 C25 C24 -58.6(5) . . . . ?
C23 C22 C26 C24 59.2(6) . . . . ?
C24 C28 C29 C30 173.8(5) . . . . ?
C24 C28 C33 C32 -177.9(5) . . . . ?
C24 C28 C33 O5 4.2(8) . . . . ?
C25 C18 C19 C20 -58.1(6) . . . . ?
C25 C18 C23 C22 56.5(5) . . . . ?
C25 C24 C26 C22 -55.9(5) . . . . ?
C25 C24 C27 C20 51.8(6) . . . . ?
C25 C24 C28 C29 -112.3(5) . . . . ?
C25 C24 C28 C33 63.4(6) . . . . ?
C26 C22 C23 C18 -59.5(6) . . . . ?
C26 C24 C25 C18 58.3(5) . . . . ?
C26 C24 C27 C20 -61.1(5) . . . . ?
C26 C24 C28 C29 6.5(7) . . . . ?
C26 C24 C28 C33 -177.8(5) . . . . ?
C27 C20 C21 C22 -60.0(6) . . . . ?
C27 C24 C25 C18 -54.3(5) . . . . ?
C27 C24 C26 C22 59.6(5) . . . . ?
C27 C24 C28 C29 124.6(6) . . . . ?
C27 C24 C28 C33 -59.7(7) . . . . ?
C28 C24 C25 C18 -178.7(4) . . . . ?
C28 C24 C26 C22 -178.3(4) . . . . ?
C28 C24 C27 C20 176.3(4) . . . . ?
C28 C29 C30 C31 3.2(8) . . . . ?
C28 C29 C30 C36 -169.9(5) . . . . ?
C28 C33 O5 C34 177.7(5) . . . . ?
C29 C28 C33 C32 -1.7(8) . . . . ?
C29 C28 C33 O5 -179.7(5) . . . . ?
C29 C30 C31 C32 0.0(8) . . . . ?
C29 C30 C31 O7 178.4(5) . . . . ?
C29 C30 C36 C37 123.7(6) . . . . ?
C29 C30 C36 O6 -48.5(8) . . . . ?
C30 C31 C32 C33 -3.6(9) . . . . ?
C30 C31 O7 C35 161.0(6) . . . . ?
C30 C36 C37 C38 -27.2(8) . . . . ?
C30 C36 C37 C39 153.9(6) . . . . ?
C31 C30 C36 C37 -48.8(8) . . . . ?
C31 C30 C36 O6 139.0(6) . . . . ?
C31 C32 C33 C28 4.6(9) . . . . ?
C31 C32 C33 O5 -177.5(5) . . . . ?
C32 C31 O7 C35 -20.7(9) . . . . ?
C32 C33 O5 C34 -0.4(8) . . . . ?
C33 C28 C29 C30 -2.3(8) . . . . ?
C36 C30 C31 C32 172.9(5) . . . . ?
C36 C30 C31 O7 -8.7(8) . . . . ?
C36 C37 C38 C42 -179.9(6) . . . . ?
C36 C37 C39 C40 179.8(6) . . . . ?
C36 C37 C39 O8 -2.4(9) . . . . ?
C37 C38 C42 C41 0.2(9) . . . . ?
C37 C38 C42 C43 177.9(5) . . . . ?
C37 C39 C40 C41 -0.4(9) . . . . ?
C37 C39 O8 C55 -168.9(6) . . . . ?
C38 C37 C39 C40 0.8(9) . . . . ?
C38 C37 C39 O8 178.6(5) . . . . ?
C38 C42 C43 C44 -111.1(6) . . . . ?
C38 C42 C43 C45 127.7(6) . . . . ?
C38 C42 C43 C46 8.4(7) . . . . ?
C39 C37 C38 C42 -0.8(9) . . . . ?
C39 C40 C41 C42 -0.2(10) . . . . ?
C39 C40 C41 O9 -179.8(6) . . . . ?
C40 C39 O8 C55 8.8(9) . . . . ?
C40 C41 C42 C38 0.3(9) . . . . ?
C40 C41 C42 C43 -177.3(5) . . . . ?
C40 C41 O9 C56 -20.9(9) . . . . ?
C41 C42 C43 C44 66.3(7) . . . . ?
C41 C42 C43 C45 -55.0(7) . . . . ?
C41 C42 C43 C46 -174.2(5) . . . . ?
C42 C41 O9 C56 159.5(6) . . . . ?
C42 C43 C44 C51 179.3(4) . . . . ?
C42 C43 C45 C47 176.8(4) . . . . ?
C42 C43 C46 C49 -179.1(4) . . . . ?
C43 C44 C51 C50 -58.1(6) . . . . ?
C43 C44 C51 C52 60.8(5) . . . . ?
C43 C45 C47 C48 61.2(6) . . . . ?
C43 C45 C47 C52 -56.9(5) . . . . ?
C43 C46 C49 C3 -178.5(4) . . . . ?
C43 C46 C49 C48 -54.9(5) . . . . ?
C43 C46 C49 C50 57.4(5) . . . . ?
C44 C43 C45 C47 54.0(5) . . . . ?
C44 C43 C46 C49 -57.4(5) . . . . ?
C44 C51 C52 C47 -60.6(5) . . . . ?
C45 C43 C44 C51 -55.9(5) . . . . ?
C45 C43 C46 C49 56.4(5) . . . . ?
C45 C47 C48 C49 -56.0(6) . . . . ?
C45 C47 C52 C51 58.6(5) . . . . ?
C46 C43 C44 C51 55.8(5) . . . . ?
C46 C43 C45 C47 -59.1(5) . . . . ?
C46 C49 C50 C51 -56.8(5) . . . . ?
C47 C48 C49 C3 176.5(4) . . . . ?
C47 C48 C49 C46 52.6(5) . . . . ?
C47 C48 C49 C50 -60.1(5) . . . . ?
C48 C47 C52 C51 -59.5(5) . . . . ?
C48 C49 C50 C51 58.4(5) . . . . ?
C49 C3 C4 C5 176.3(5) . . . . ?
C49 C50 C51 C44 59.1(6) . . . . ?
C49 C50 C51 C52 -59.5(6) . . . . ?
C50 C51 C52 C47 57.9(5) . . . . ?
C52 C47 C48 C49 62.9(6) . . . . ?
O1 C9 C10 C11 -31.1(9) . . . . ?
O1 C9 C10 C16 149.1(6) . . . . ?
O2 C11 C13 C14 -179.8(6) . . . . ?
O3 C6 C7 C2 -179.7(5) . . . . ?
O4 C14 C15 C16 175.0(5) . . . . ?
O4 C14 C15 C18 -4.3(9) . . . . ?
O6 C36 C37 C38 144.9(6) . . . . ?
O6 C36 C37 C39 -34.1(10) . . . . ?
O7 C31 C32 C33 178.2(5) . . . . ?
O8 C39 C40 C41 -178.1(6) . . . . ?
O9 C41 C42 C38 179.9(5) . . . . ?
O9 C41 C42 C43 2.3(8) . . . . ?
O10 C2 C3 C4 178.4(5) . . . . ?
O10 C2 C3 C49 1.0(8) . . . . ?
O10 C2 C7 C6 -176.4(5) . . . . ?
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 0.500 1.000 11.8 0.0 ?
2 0.500 1.000 0.500 131.3 2.7 ?
