#------------------------------------------------------------------------------
#$Date: 2024-04-05 01:57:46 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290867 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/10/1571039.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_1571039
loop_
_publ_author_name
'Xi, Xiao-Juan'
'Li, Yang'
'Lang, Feifan'
'Pang, Jiandong'
'Bu, Xian-He'
_publ_section_title
;
 Reticular synthesis of 8-connected carboxyl hydrogen-bonded organic
 frameworks for white-light-emission.
;
_journal_issue                   12
_journal_name_full               'Chemical science'
_journal_page_first              4529
_journal_page_last               4537
_journal_paper_doi               10.1039/d3sc06410g
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C98 H70 O18, 1.5(C16 H16 O4)'
_chemical_formula_sum            'C122 H94 O24'
_chemical_formula_weight         1943.97
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-10-27
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-11-30 deposited with the CCDC.	2024-02-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.3338(5)
_cell_length_b                   25.9671(7)
_cell_length_c                   37.9645(8)
_cell_measurement_reflns_used    17408
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      74.6970
_cell_measurement_theta_min      2.3180
_cell_volume                     18074.0(8)
_computing_cell_refinement       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_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  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -28.00  41.00   0.25    0.77    --   45.80 -36.00 -49.00  276
  2  ω   -173.00-126.00   0.25    3.07    -- -104.50 -87.00 160.00  188
  3  ω     40.00 101.00   0.25    3.07    --  105.14-125.00  88.00  244
  4  ω     90.00 150.00   0.25    3.07    --  105.14  36.00 107.00  240
  5  ω     55.00  80.00   0.25    3.07    --  105.14-146.00 -77.00  100
  6  ω    -23.00  29.00   0.25    0.77    --  -45.80  19.00-180.00  208
  7  ω    -19.00  22.00   0.25    0.77    --  -45.80  19.00  90.00  164
  8  ω    -20.00   6.00   0.25    0.77    --  -45.80  38.00-150.00  104
  9  ω     90.00 115.00   0.25    0.77    --   45.80 146.00 -27.00  100
 10  ω    -64.00 -39.00   0.25    3.07    -- -104.50  61.00 -60.00  100
 11  ω    -65.00 -34.00   0.25    3.07    -- -104.50  61.00 120.00  124
 12  ω     35.00 100.00   0.25    3.07    --  105.14-125.00-120.00  260
 13  ω     47.00 106.00   0.25    3.07    --  105.14 -77.00  90.00  236
 14  ω     39.00  74.00   0.25    3.07    --  105.14 -61.00 -30.00  140
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0581706000
_diffrn_orient_matrix_UB_12      0.0234751000
_diffrn_orient_matrix_UB_13      0.0244674000
_diffrn_orient_matrix_UB_21      -0.0475818000
_diffrn_orient_matrix_UB_22      0.0130599000
_diffrn_orient_matrix_UB_23      -0.0322545000
_diffrn_orient_matrix_UB_31      -0.0376205000
_diffrn_orient_matrix_UB_32      -0.0528664000
_diffrn_orient_matrix_UB_33      0.0028862000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            67768
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.836
_diffrn_reflns_theta_min         2.328
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.406
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78092
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.714
_exptl_crystal_description       block
_exptl_crystal_F_000             4072
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.615
_refine_diff_density_min         -0.645
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.382
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     729
_refine_ls_number_reflns         18526
_refine_ls_number_restraints     181
_refine_ls_restrained_S_all      1.431
_refine_ls_R_factor_all          0.1348
_refine_ls_R_factor_gt           0.1155
_refine_ls_shift/su_max          0.006
_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          0.3421
_refine_ls_wR_factor_ref         0.3628
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12240
_reflns_number_total             18526
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc06410g2.cif
_cod_data_source_block           nkm-hof-1
_cod_depositor_comments
'Adding full bibliography for 1571039--1571040.cif.'
_cod_database_code               1571039
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H O N'
_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   0.961
_shelx_estimated_absorpt_t_min   0.888
_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, All O(H) groups
2. Restrained distances
 C31-C59
 1.39 with sigma of 0.01
 C63-C2
 1.54 with sigma of 0.01
 C29-C63 = C63-C2
 1.54 with sigma of 0.02
 C61-C65 = C65-C33
 1.54 with sigma of 0.02
 O13-C75
 1.43 with sigma of 0.01
 C59-C5
 1.39 with sigma of 0.005
 C29-C2
 2.515 with sigma of 0.04
 C61-C33
 2.515 with sigma of 0.04
 C61-C47 \\sim C65-C61 \\sim C33-C65
 with sigma of 0.01
 C57-C59 \\sim C31-C53 \\sim C15-C5
 with sigma of 0.01
 C15-C57 \\sim C57-C53 \\sim C53-C5 \\sim C59-C5 \\sim C31-C59 \\sim C31-C15
 with sigma of 0.01
 C29-C11 \\sim C63-C29 \\sim C63-C2
 with sigma of 0.01
3. Restrained planarity
 C57, C53, C5, C59, C31, C15
 with sigma of 0.1
4. Rigid bond restraints
 C47, C61
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C63, C2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C11, C29
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C23, C3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C65, C33
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C37, O13
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
5. Uiso/Uaniso restraints and constraints
C47 \\sim C61: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C61 \\sim C65: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C75 \\sim O13: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C63 \\sim C2: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
C11 \\sim C29: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C29 \\sim C63: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C9 \\sim C71: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
C37 \\sim C17: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C65 \\sim C33: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C23 \\sim C3: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
C37 \\sim O13: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Uanis(C31) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C15) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C59) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C75) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C37) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O13) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C17) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C35) \\sim Ueq, Uanis(C71) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C73)
\\sim Ueq, Uanis(C69) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
6. Others
 Fixed Sof: H76A(0.5) H76B(0.5) H76C(0.5) H11A(0.5) H11B(0.5) H47A(0.5)
 H47B(0.5) H29A(0.5) H29B(0.5) H61A(0.5) H61B(0.5) C63(0.5) H63A(0.5) H63B(0.5)
 C2(0.5) H2A(0.5) H2B(0.5) H2C(0.5) H65A(0.5) H65B(0.5) H33A(0.5) H33B(0.5)
 H33C(0.5) C67(0.5) H67A(0.5) H67B(0.5) H67C(0.5) C17(0.5) C69(0.5) H69(0.5)
 C35(0.5) H35(0.5) C71(0.5) H71(0.5) C9(0.5) H9(0.5) C73(0.5) H73(0.5) C75(0.5)
 H75A(0.5) H75B(0.5) H75C(0.5)
7.a Riding coordinates:
 C76(H76A,H76B,H76C), C2(H2A,H2B,H2C), C33(H33A,H33B,H33C), C75(H75A,H75B,H75C)
7.b Ternary CH refined with riding coordinates:
 C12(H12A), C22(H22)
7.c Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C47(H47A,H47B), C29(H29A,H29B), C61(H61A,H61B), C63(H63A,
 H63B), C65(H65A,H65B)
7.d Aromatic/amide H refined with riding coordinates:
 C14(H14), C28(H28), C30(H30), C36(H36), C42(H42), C46(H46), C54(H54),
 C58(H58), C60(H60), C62(H62), C64(H64), C66(H66), C72(H72), C39(H39), C21(H21),
  C45(H45), C49(H49), C25(H25), C51(H51), C13(H13), C53(H53), C27(H27),
 C55(H55), C7(H7A), C57(H57), C59(H59), C15(H15), C31(H31), C69(H69), C35(H35),
 C71(H71), C9(H9), C73(H73)
7.e Fitted hexagon refined as free rotating group:
 C17(C69,C35,C71,C9,C73)
7.f Tetrahedral OH refined with riding coordinates:
 O12(H12), O2(H2), O5(H5)
7.g Idealised Me refined as rotating group:
 C67(H67A,H67B,H67C)
7.h Idealised tetrahedral OH refined as rotating group:
 O7(H7)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.441
_oxdiff_exptl_absorpt_empirical_full_min 0.374
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -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 0.34384(12) 0.250000 0.58144(5) 0.0508(5) Uani 1 2 d S T P . .
O4 O 0.64541(13) 0.250000 0.56151(6) 0.0605(6) Uani 1 2 d S T P . .
O6 O 1.04661(17) 0.250000 0.80263(8) 0.0868(9) Uani 1 2 d S T P . .
O8 O 0.69964(15) 0.52543(11) 0.36118(6) 0.0936(7) Uani 1 1 d . . . . .
O10 O 0.92563(19) 0.250000 0.80011(9) 0.0967(10) Uani 1 2 d S T P . .
C1 C 0.53231(13) 0.29595(9) 0.56911(5) 0.0494(5) Uani 1 1 d . . . . .
C4 C 0.41880(17) 0.250000 0.57666(7) 0.0452(6) Uani 1 2 d S T P . .
C6 C 0.57054(17) 0.250000 0.56630(8) 0.0509(7) Uani 1 2 d S T P . .
C8 C 0.45654(12) 0.29569(9) 0.57408(5) 0.0467(5) Uani 1 1 d . . . . .
O12 O 0.73207(16) 0.43940(11) 0.80609(6) 0.1021(8) Uani 1 1 d . . . . .
H12 H 0.753959 0.453871 0.822815 0.153 Uiso 1 1 calc R U . . .
C10 C 0.46494(13) 0.37285(9) 0.60800(5) 0.0510(5) Uani 1 1 d . . . . .
O14 O 0.23759(15) 0.54692(12) 0.37670(6) 0.1036(8) Uani 1 1 d . . . . .
C12 C 0.42412(13) 0.34929(9) 0.57740(5) 0.0478(5) Uani 1 1 d . . . . .
H12A H 0.370030 0.349108 0.580776 0.057 Uiso 1 1 calc R U . . .
C14 C 0.43519(14) 0.38818(9) 0.63967(5) 0.0542(5) Uani 1 1 d . . . . .
H14 H 0.383761 0.387856 0.642714 0.065 Uiso 1 1 calc R U . . .
C16 C 0.54079(13) 0.37358(9) 0.60331(5) 0.0521(5) Uani 1 1 d . . . . .
C18 C 0.47999(15) 0.40417(10) 0.66726(6) 0.0590(6) Uani 1 1 d . . . . .
C20 C 0.44800(14) 0.37666(9) 0.54388(5) 0.0513(5) Uani 1 1 d . . . . .
O7 O 0.32485(18) 0.41798(12) 0.81913(6) 0.1112(9) Uani 1 1 d . . . . .
H7 H 0.296374 0.431760 0.833684 0.167 Uiso 1 1 calc R U . . .
C22 C 0.56448(13) 0.34964(9) 0.56858(5) 0.0523(5) Uani 1 1 d . . . . .
H22 H 0.618555 0.349892 0.565122 0.063 Uiso 1 1 calc R U . . .
C24 C 0.52324(14) 0.37729(9) 0.53941(6) 0.0536(5) Uani 1 1 d . . . . .
C26 C 0.55541(15) 0.40622(10) 0.66241(6) 0.0607(6) Uani 1 1 d . . . . .
C28 C 0.58537(14) 0.39059(10) 0.63009(6) 0.0567(6) Uani 1 1 d . . . . .
H28 H 0.636679 0.391762 0.626679 0.068 Uiso 1 1 calc R U . . .
C30 C 0.40223(15) 0.39621(9) 0.51861(5) 0.0566(6) Uani 1 1 d . . . . .
H30 H 0.350884 0.395554 0.521966 0.068 Uiso 1 1 calc R U . . .
O2 O 0.64493(18) 0.46401(14) 0.33006(6) 0.1223(11) Uani 1 1 d . . . . .
H2 H 0.674739 0.473569 0.314586 0.184 Uiso 1 1 calc R U . . .
O9 O 0.77006(18) 0.50892(15) 0.77700(7) 0.1198(10) Uani 1 1 d . . . . .
C32 C 0.43245(17) 0.41742(10) 0.48743(6) 0.0642(7) Uani 1 1 d . . . . .
C34 C 0.44829(16) 0.41775(12) 0.70179(6) 0.0672(7) Uani 1 1 d . . . . .
C36 C 0.55330(16) 0.39830(10) 0.50920(6) 0.0613(6) Uani 1 1 d . . . . .
H36 H 0.604724 0.398941 0.506171 0.074 Uiso 1 1 calc R U . . .
C38 C 0.9840(3) 0.250000 0.78554(11) 0.0744(10) Uani 1 2 d S T P . .
C40 C 0.50756(17) 0.41857(11) 0.48315(6) 0.0647(7) Uani 1 1 d . . . . .
O5 O 0.1866(2) 0.47051(15) 0.37249(9) 0.1553(17) Uani 1 1 d . . . . .
H5 H 0.169469 0.483191 0.353908 0.233 Uiso 1 1 calc R U . . .
O11 O 0.3739(2) 0.49715(15) 0.81561(8) 0.1406(14) Uani 1 1 d . . . . .
C42 C 0.40392(18) 0.38279(12) 0.71946(7) 0.0725(7) Uani 1 1 d . . . . .
H42 H 0.392429 0.350834 0.708611 0.087 Uiso 1 1 calc R U . . .
C44 C 0.38125(18) 0.43878(12) 0.46104(6) 0.0718(8) Uani 1 1 d . . . . .
C46 C 0.38910(19) 0.48865(13) 0.44852(7) 0.0769(8) Uani 1 1 d . . . . .
H46 H 0.429245 0.508850 0.456223 0.092 Uiso 1 1 calc R U . . .
C48 C 0.60506(17) 0.42102(13) 0.69155(7) 0.0728(8) Uani 1 1 d . . . . .
C50 C 0.54387(18) 0.43805(13) 0.45009(6) 0.0760(8) Uani 1 1 d . . . . .
C52 C 0.6914(2) 0.45113(16) 0.74768(8) 0.0879(10) Uani 1 1 d . . . . .
O3 O 0.7452(2) 0.29336(16) 0.75811(11) 0.1351(12) Uani 1 1 d . . . . .
C54 C 0.6529(2) 0.40573(15) 0.74974(8) 0.0866(10) Uani 1 1 d . . . . .
H54 H 0.655452 0.384765 0.770214 0.104 Uiso 1 1 calc R U . . .
C56 C 0.6568(2) 0.48851(16) 0.35842(8) 0.0847(9) Uani 1 1 d . . . . .
C58 C 0.4619(2) 0.46572(14) 0.71745(8) 0.0815(9) Uani 1 1 d . . . . .
H58 H 0.490165 0.490869 0.705445 0.098 Uiso 1 1 calc R U . . .
C60 C 0.3397(2) 0.50951(15) 0.42507(8) 0.0875(10) Uani 1 1 d . . . . .
H60 H 0.345308 0.544068 0.417325 0.105 Uiso 1 1 calc R U . . .
C62 C 0.6101(2) 0.39128(14) 0.72119(8) 0.0811(8) Uani 1 1 d . . . . .
H62 H 0.583686 0.359858 0.722284 0.097 Uiso 1 1 calc R U . . .
C64 C 0.37624(19) 0.39366(14) 0.75249(8) 0.0820(9) Uani 1 1 d . . . . .
H64 H 0.347180 0.369070 0.764584 0.098 Uiso 1 1 calc R U . . .
C66 C 0.6326(2) 0.49317(14) 0.42253(8) 0.0845(9) Uani 1 1 d . . . . .
H66 H 0.668507 0.519394 0.424396 0.101 Uiso 1 1 calc R U . . .
C68 C 0.7344(2) 0.46855(18) 0.77859(9) 0.0938(11) Uani 1 1 d . . . . .
C70 C 0.6153(2) 0.47217(15) 0.39004(7) 0.0853(9) Uani 1 1 d . . . . .
C72 C 0.5971(2) 0.47557(12) 0.45202(8) 0.0824(9) Uani 1 1 d . . . . .
H72 H 0.609437 0.489584 0.474348 0.099 Uiso 1 1 calc R U . . .
C74 C 0.3914(2) 0.44071(16) 0.76764(8) 0.0885(10) Uani 1 1 d . . . . .
C76 C 1.0419(3) 0.250000 0.84044(12) 0.0910(14) Uani 1 2 d S T P . .
H76A H 1.091110 0.249280 0.850539 0.136 Uiso 0.5 1 d R U P A -1
H76B H 1.014790 0.219550 0.848249 0.136 Uiso 0.5 1 d R U P A -1
H76C H 1.016560 0.281170 0.848289 0.136 Uiso 0.5 1 d R U P A -1
C19 C 0.2823(2) 0.48029(16) 0.41288(8) 0.0936(11) Uani 1 1 d . . . . .
C39 C 0.4339(2) 0.47608(16) 0.75040(10) 0.0934(11) Uani 1 1 d . . . . .
H39 H 0.444213 0.508191 0.761316 0.112 Uiso 1 1 calc R U . . .
C5 C 0.9926(2) 0.250000 0.74720(11) 0.0910(14) Uani 1 2 d DS T P . .
C41 C 0.2329(2) 0.50172(18) 0.38584(9) 0.1044(13) Uani 1 1 d . . . . .
C21 C 0.6454(2) 0.46535(16) 0.68932(8) 0.0903(10) Uani 1 1 d . . . . .
H21 H 0.643764 0.485521 0.668455 0.108 Uiso 1 1 calc R U . . .
C43 C 0.3629(2) 0.45355(19) 0.80335(9) 0.1027(12) Uani 1 1 d . . . . .
C11 C 0.3230(3) 0.250000 0.61696(12) 0.0934(14) Uani 1 2 d DS TU P B .
H11A H 0.342313 0.280949 0.628997 0.112 Uiso 0.5 1 calc R U P . .
H11B H 0.342313 0.219051 0.628997 0.112 Uiso 0.5 1 calc R U P . .
C45 C 0.3212(2) 0.41028(15) 0.44909(8) 0.0939(11) Uani 1 1 d . . . . .
H45 H 0.313604 0.376481 0.457929 0.113 Uiso 1 1 calc R U . . .
C23 C 0.7442(3) 0.250000 0.7421(2) 0.1092(17) Uani 1 2 d S TU P D .
C47 C 0.6675(3) 0.250000 0.52522(15) 0.1161(19) Uani 1 2 d DS TU P . .
H47A H 0.647449 0.280850 0.513339 0.139 Uiso 0.5 1 calc R U P . .
H47B H 0.647449 0.219150 0.513339 0.139 Uiso 0.5 1 calc R U P . .
C3 C 0.7441(3) 0.250000 0.7036(2) 0.1144(19) Uani 1 2 d S TU P . .
C49 C 0.2736(2) 0.43000(17) 0.42507(9) 0.1055(14) Uani 1 1 d . . . . .
H49 H 0.234434 0.409466 0.416614 0.127 Uiso 1 1 calc R U . . .
C25 C 0.5248(2) 0.41944(19) 0.41738(8) 0.1026(13) Uani 1 1 d . . . . .
H25 H 0.486486 0.394950 0.415381 0.123 Uiso 1 1 calc R U . . .
C51 C 0.6890(2) 0.48107(19) 0.71765(9) 0.1058(13) Uani 1 1 d . . . . .
H51 H 0.716674 0.511951 0.716209 0.127 Uiso 1 1 calc R U . . .
C13 C 0.5606(2) 0.43595(19) 0.38754(8) 0.1049(13) Uani 1 1 d . . . . .
H13 H 0.547525 0.422338 0.365182 0.126 Uiso 1 1 calc R U . . .
C53 C 0.9328(3) 0.250000 0.72583(13) 0.118(2) Uani 1 2 d DS T P . .
H53 H 0.885707 0.250000 0.736254 0.141 Uiso 1 2 calc R U P . .
C27 C 0.7455(2) 0.2962(2) 0.68565(16) 0.1247(16) Uani 1 1 d . . . . .
H27 H 0.744850 0.327791 0.698260 0.150 Uiso 1 1 calc R U . . .
C55 C 0.7478(3) 0.2963(3) 0.6498(2) 0.160(2) Uani 1 1 d . . . . .
H55 H 0.749888 0.327862 0.637213 0.192 Uiso 1 1 calc R U . . .
C7 C 0.7470(5) 0.250000 0.6320(3) 0.183(5) Uani 1 2 d S T P . .
H7A H 0.745851 0.250002 0.606961 0.219 Uiso 1 2 calc R U P . .
C57 C 0.9383(3) 0.250000 0.68994(15) 0.143(3) Uani 1 2 d DS T P . .
H57 H 0.895867 0.250000 0.675590 0.171 Uiso 1 2 calc R U P . .
C29 C 0.2397(3) 0.250000 0.6179(2) 0.141(2) Uani 1 2 d DS TU P . .
H29A H 0.222151 0.240408 0.641692 0.170 Uiso 0.5 1 calc R U P B .
H29B H 0.220116 0.224946 0.600702 0.170 Uiso 0.5 1 calc R U P . .
C59 C 1.0603(3) 0.250000 0.73147(17) 0.165(3) Uani 1 2 d DS TU P . .
H59 H 1.102807 0.250000 0.745794 0.198 Uiso 1 2 calc R U P . .
C15 C 1.0055(4) 0.250000 0.6753(2) 0.182(4) Uani 1 2 d DS TU P . .
H15 H 1.009676 0.250000 0.650379 0.219 Uiso 1 2 calc R U P . .
C61 C 0.7471(4) 0.250000 0.5221(3) 0.184(3) Uani 1 2 d DS TU P . .
H61A H 0.767434 0.219103 0.533792 0.221 Uiso 0.5 1 calc R U P . .
H61B H 0.767434 0.280897 0.533792 0.221 Uiso 0.5 1 calc R U P . .
C31 C 1.0676(4) 0.250000 0.69526(19) 0.198(4) Uani 1 2 d DS TU P . .
H31 H 1.114386 0.250000 0.684520 0.237 Uiso 1 2 calc R U P . .
C63 C 0.2145(6) 0.3054(5) 0.6084(4) 0.186(4) Uani 0.5 1 d D U P B -1
H63A H 0.231258 0.329815 0.626773 0.223 Uiso 0.5 1 calc R U P B -1
H63B H 0.236311 0.315928 0.585688 0.223 Uiso 0.5 1 calc R U P B -1
C2 C 0.1306(6) 0.3073(10) 0.6057(5) 0.252(7) Uani 0.5 1 d D U P B -1
H2A H 0.114244 0.338429 0.593420 0.379 Uiso 0.5 1 d R U P B -1
H2B H 0.114664 0.308729 0.630350 0.379 Uiso 0.5 1 d R U P B -1
H2C H 0.109444 0.276929 0.594330 0.379 Uiso 0.5 1 d R U P B -1
C65 C 0.7675(7) 0.250000 0.4841(3) 0.247(5) Uani 1 2 d DS TU P . .
H65A H 0.746860 0.280862 0.472468 0.297 Uiso 0.5 1 calc R U P . .
H65B H 0.746860 0.219138 0.472468 0.297 Uiso 0.5 1 calc R U P . .
C33 C 0.8485(8) 0.250000 0.4800(6) 0.333(8) Uani 1 2 d DS TU P . .
H33A H 0.871769 0.233000 0.500074 0.500 Uiso 0.5 1 d R U P C -1
H33B H 0.865989 0.285570 0.478254 0.500 Uiso 0.5 1 d R U P C -1
H33C H 0.860669 0.231440 0.458274 0.500 Uiso 0.5 1 d R U P C -1
C67 C 0.7520(5) 0.2982(4) 0.7940(3) 0.117(3) Uani 0.5 1 d . . P D -1
H67A H 0.752413 0.334796 0.800348 0.175 Uiso 0.5 1 calc R U P D -1
H67B H 0.797746 0.282165 0.801665 0.175 Uiso 0.5 1 calc R U P D -1
H67C H 0.710849 0.281147 0.805588 0.175 Uiso 0.5 1 calc R U P D -1
C17 C 0.4441(6) 0.2425(7) 0.4679(4) 0.210(5) Uani 0.5 1 d G U P E -1
C69 C 0.4653(9) 0.2024(6) 0.4459(4) 0.282(13) Uani 0.5 1 d G U P E -1
H69 H 0.436486 0.172064 0.444507 0.339 Uiso 0.5 1 calc R U P E -1
C35 C 0.5285(10) 0.2067(8) 0.4259(4) 0.300(15) Uani 0.5 1 d G U P E -1
H35 H 0.542991 0.179289 0.410904 0.359 Uiso 0.5 1 calc R U P E -1
C71 C 0.5707(6) 0.2511(10) 0.4279(4) 0.258(6) Uani 0.5 1 d G U P E -1
H71 H 0.613894 0.254054 0.414305 0.310 Uiso 0.5 1 calc R U P E -1
C9 C 0.5495(8) 0.2912(7) 0.4499(4) 0.240(7) Uani 0.5 1 d G U P E -1
H9 H 0.578290 0.321595 0.451308 0.288 Uiso 0.5 1 calc R U P E -1
C73 C 0.4862(8) 0.2869(6) 0.4699(3) 0.195(6) Uani 0.5 1 d G U P E -1
H73 H 0.471784 0.314370 0.484912 0.234 Uiso 0.5 1 calc R U P E -1
C37 C 0.3679(11) 0.250000 0.4809(5) 0.225(4) Uani 1 2 d S TU P E .
O13 O 0.3328(5) 0.2089(3) 0.4909(2) 0.269(3) Uani 1 1 d D U . . .
C75 C 0.2608(9) 0.2146(8) 0.5068(6) 0.246(7) Uani 0.5 1 d D U P F -1
H75A H 0.220495 0.224881 0.491417 0.368 Uiso 0.5 1 d R U P F -1
H75B H 0.270315 0.241921 0.524007 0.368 Uiso 0.5 1 d R U P F -1
H75C H 0.247855 0.182771 0.519197 0.368 Uiso 0.5 1 d R U P F -1
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'
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
C4 O1 C11 113.4(3) . . ?
C6 O4 C47 113.9(3) . . ?
C38 O6 C76 116.0(4) . . ?
C6 C1 C8 120.4(2) . . ?
C6 C1 C22 126.4(2) . . ?
C8 C1 C22 113.1(2) . . ?
C8 C4 O1 120.50(14) 7_565 . ?
C8 C4 O1 120.50(14) . . ?
C8 C4 C8 119.0(3) 7_565 . ?
O4 C6 C1 120.71(14) . . ?
O4 C6 C1 120.71(14) . 7_565 ?
C1 C6 C1 118.6(3) . 7_565 ?
C1 C8 C12 113.23(19) . . ?
C4 C8 C1 120.8(2) . . ?
C4 C8 C12 126.0(2) . . ?
C68 O12 H12 109.5 . . ?
C14 C10 C12 126.3(2) . . ?
C14 C10 C16 120.0(2) . . ?
C16 C10 C12 113.50(18) . . ?
C8 C12 H12A 113.2 . . ?
C8 C12 C20 104.24(17) . . ?
C10 C12 C8 103.96(17) . . ?
C10 C12 H12A 113.2 . . ?
C10 C12 C20 108.14(18) . . ?
C20 C12 H12A 113.2 . . ?
C10 C14 H14 119.7 . . ?
C10 C14 C18 120.5(2) . . ?
C18 C14 H14 119.7 . . ?
C10 C16 C22 112.83(19) . . ?
C28 C16 C10 119.9(2) . . ?
C28 C16 C22 127.0(2) . . ?
C14 C18 C26 119.7(2) . . ?
C14 C18 C34 120.4(2) . . ?
C26 C18 C34 119.9(2) . . ?
C24 C20 C12 113.14(19) . . ?
C30 C20 C12 125.6(2) . . ?
C30 C20 C24 121.2(2) . . ?
C43 O7 H7 109.5 . . ?
C1 C22 C16 104.69(17) . . ?
C1 C22 H22 113.2 . . ?
C1 C22 C24 104.52(18) . . ?
C16 C22 H22 113.2 . . ?
C16 C22 C24 107.2(2) . . ?
C24 C22 H22 113.2 . . ?
C20 C24 C22 113.51(18) . . ?
C36 C24 C20 120.1(2) . . ?
C36 C24 C22 126.2(2) . . ?
C18 C26 C28 119.5(2) . . ?
C18 C26 C48 121.3(2) . . ?
C28 C26 C48 119.1(2) . . ?
C16 C28 C26 120.4(2) . . ?
C16 C28 H28 119.8 . . ?
C26 C28 H28 119.8 . . ?
C20 C30 H30 120.4 . . ?
C20 C30 C32 119.2(2) . . ?
C32 C30 H30 120.4 . . ?
C56 O2 H2 109.5 . . ?
C30 C32 C44 117.6(3) . . ?
C40 C32 C30 119.6(2) . . ?
C40 C32 C44 122.8(2) . . ?
C42 C34 C18 120.2(3) . . ?
C42 C34 C58 118.6(2) . . ?
C58 C34 C18 121.2(3) . . ?
C24 C36 H36 120.2 . . ?
C24 C36 C40 119.7(2) . . ?
C40 C36 H36 120.2 . . ?
O6 C38 C5 113.3(4) . . ?
O10 C38 O6 123.2(4) . . ?
O10 C38 C5 123.6(4) . . ?
C32 C40 C36 120.3(2) . . ?
C32 C40 C50 122.9(2) . . ?
C36 C40 C50 116.7(3) . . ?
C41 O5 H5 109.5 . . ?
C34 C42 H42 119.4 . . ?
C64 C42 C34 121.3(3) . . ?
C64 C42 H42 119.4 . . ?
C46 C44 C32 121.1(3) . . ?
C46 C44 C45 117.6(3) . . ?
C45 C44 C32 121.3(3) . . ?
C44 C46 H46 119.4 . . ?
C60 C46 C44 121.3(3) . . ?
C60 C46 H46 119.4 . . ?
C62 C48 C26 120.6(3) . . ?
C62 C48 C21 119.2(3) . . ?
C21 C48 C26 120.2(3) . . ?
C72 C50 C40 120.3(2) . . ?
C25 C50 C40 121.4(3) . . ?
C25 C50 C72 118.4(3) . . ?
C54 C52 C68 119.2(3) . . ?
C54 C52 C51 120.9(3) . . ?
C51 C52 C68 119.8(4) . . ?
C23 O3 C67 123.6(7) . . ?
C52 C54 H54 120.8 . . ?
C52 C54 C62 118.4(3) . . ?
C62 C54 H54 120.8 . . ?
O8 C56 O2 124.5(3) . . ?
O8 C56 C70 118.4(3) . . ?
O2 C56 C70 117.1(4) . . ?
C34 C58 H58 120.3 . . ?
C39 C58 C34 119.4(3) . . ?
C39 C58 H58 120.3 . . ?
C46 C60 H60 119.9 . . ?
C19 C60 C46 120.1(3) . . ?
C19 C60 H60 119.9 . . ?
C48 C62 C54 121.9(3) . . ?
C48 C62 H62 119.1 . . ?
C54 C62 H62 119.1 . . ?
C42 C64 H64 120.5 . . ?
C74 C64 C42 119.1(3) . . ?
C74 C64 H64 120.5 . . ?
C70 C66 H66 120.4 . . ?
C72 C66 H66 120.4 . . ?
C72 C66 C70 119.1(3) . . ?
O12 C68 C52 116.3(4) . . ?
O9 C68 O12 123.7(3) . . ?
O9 C68 C52 120.0(4) . . ?
C66 C70 C56 119.4(3) . . ?
C13 C70 C56 120.8(3) . . ?
C13 C70 C66 119.7(3) . . ?
C50 C72 H72 119.1 . . ?
C66 C72 C50 121.8(3) . . ?
C66 C72 H72 119.1 . . ?
C64 C74 C43 120.5(3) . . ?
C39 C74 C64 120.6(3) . . ?
C39 C74 C43 118.9(3) . . ?
O6 C76 H76A 109.6 . . ?
O6 C76 H76B 109.4 . . ?
O6 C76 H76C 109.4 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C60 C19 C41 119.6(3) . . ?
C60 C19 C49 119.4(3) . . ?
C49 C19 C41 120.9(3) . . ?
C58 C39 H39 119.5 . . ?
C74 C39 C58 120.9(3) . . ?
C74 C39 H39 119.5 . . ?
C53 C5 C38 120.3(4) . . ?
C53 C5 C59 117.8(5) . . ?
C59 C5 C38 121.9(4) . . ?
O14 C41 O5 122.8(3) . . ?
O14 C41 C19 120.9(3) . . ?
O5 C41 C19 116.3(4) . . ?
C48 C21 H21 119.8 . . ?
C48 C21 C51 120.4(3) . . ?
C51 C21 H21 119.8 . . ?
O7 C43 C74 116.6(3) . . ?
O11 C43 O7 124.1(3) . . ?
O11 C43 C74 119.3(4) . . ?
O1 C11 H11A 110.3 . . ?
O1 C11 H11B 110.3 . . ?
O1 C11 C29 107.2(4) . . ?
H11A C11 H11B 108.5 . . ?
C29 C11 H11A 110.3 . . ?
C29 C11 H11B 110.3 . . ?
C44 C45 H45 119.3 . . ?
C49 C45 C44 121.4(3) . . ?
C49 C45 H45 119.3 . . ?
O3 C23 O3 123.2(8) . 7_565 ?
O3 C23 C3 118.4(4) 7_565 . ?
O3 C23 C3 118.4(4) . . ?
O4 C47 H47A 109.4 . . ?
O4 C47 H47B 109.4 . . ?
O4 C47 C61 111.0(6) . . ?
H47A C47 H47B 108.0 . . ?
C61 C47 H47A 109.4 . . ?
C61 C47 H47B 109.4 . . ?
C27 C3 C23 119.5(4) . . ?
C27 C3 C23 119.5(4) 7_565 . ?
C27 C3 C27 120.9(8) . 7_565 ?
C19 C49 H49 120.0 . . ?
C45 C49 C19 120.1(3) . . ?
C45 C49 H49 120.0 . . ?
C50 C25 H25 119.6 . . ?
C13 C25 C50 120.7(4) . . ?
C13 C25 H25 119.6 . . ?
C52 C51 C21 119.2(4) . . ?
C52 C51 H51 120.4 . . ?
C21 C51 H51 120.4 . . ?
C70 C13 H13 119.9 . . ?
C25 C13 C70 120.2(3) . . ?
C25 C13 H13 119.9 . . ?
C5 C53 H53 118.9 . . ?
C5 C53 C57 122.3(5) . . ?
C57 C53 H53 118.9 . . ?
C3 C27 H27 120.2 . . ?
C55 C27 C3 119.6(7) . . ?
C55 C27 H27 120.2 . . ?
C27 C55 H55 120.4 . . ?
C27 C55 C7 119.3(8) . . ?
C7 C55 H55 120.4 . . ?
C55 C7 C55 121.2(11) 7_565 . ?
C55 C7 H7A 119.4 . . ?
C55 C7 H7A 119.4 7_565 . ?
C53 C57 H57 120.7 . . ?
C15 C57 C53 118.5(5) . . ?
C15 C57 H57 120.7 . . ?
C11 C29 H29A 110.3(3) . 7_565 ?
C11 C29 H29A 110.3 . . ?
C11 C29 H29B 110.3 . . ?
C11 C29 H29B 110.3(2) . 7_565 ?
C11 C29 C63 107.0(5) . . ?
H29A C29 H29A 29.1 . 7_565 ?
H29A C29 H29B 108.6 7_565 7_565 ?
H29A C29 H29B 130.5 . 7_565 ?
H29A C29 H29B 108.6 . . ?
H29B C29 H29A 130.5 . 7_565 ?
H29B C29 H29B 82.2 . 7_565 ?
C63 C29 H29A 110.3 . . ?
C63 C29 H29A 83.2(7) . 7_565 ?
C63 C29 H29B 29.6(7) . 7_565 ?
C63 C29 H29B 110.3 . . ?
C5 C59 H59 119.4 . . ?
C5 C59 C31 121.2(5) . . ?
C31 C59 H59 119.4 . . ?
C57 C15 H15 118.9 . . ?
C57 C15 C31 122.1(6) . . ?
C31 C15 H15 118.9 . . ?
C47 C61 H61A 109.8 . . ?
C47 C61 H61B 109.8 . . ?
C47 C61 C65 109.2(10) . . ?
H61A C61 H61B 108.3 . . ?
C65 C61 H61A 109.8 . . ?
C65 C61 H61B 109.8 . . ?
C59 C31 H31 121.0 . . ?
C15 C31 C59 118.1(6) . . ?
C15 C31 H31 121.0 . . ?
C29 C63 H29B 35.2(5) . 7_565 ?
C29 C63 H63A 109.7 . . ?
C29 C63 H63B 109.7 . . ?
H63A C63 H29B 143.2 . 7_565 ?
H63A C63 H63B 108.2 . . ?
H63B C63 H29B 84.5 . 7_565 ?
C2 C63 C29 110.0(13) . . ?
C2 C63 H29B 97.3(16) . 7_565 ?
C2 C63 H63A 109.7 . . ?
C2 C63 H63B 109.7 . . ?
C63 C2 H2A 111.2 . . ?
C63 C2 H2B 103.5 . . ?
C63 C2 H2C 113.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.4 . . ?
H2B C2 H2C 109.5 . . ?
C61 C65 H65A 109.5 . . ?
C61 C65 H65B 109.5 . . ?
C61 C65 C33 110.6(13) . . ?
H65A C65 H65B 108.1 . . ?
C33 C65 H65A 109.5 . . ?
C33 C65 H65B 109.5 . . ?
C65 C33 H33A 110.6 . . ?
C65 C33 H33B 109.4 . . ?
C65 C33 H33C 108.3 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.4 . . ?
O3 C67 H67A 109.5 . . ?
O3 C67 H67B 109.5 . . ?
O3 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C69 C17 C69 105.8(6) . 7_565 ?
C69 C17 C73 120.0 . . ?
C69 C17 C37 123.8(12) . . ?
C73 C17 C69 37.1(3) . 7_565 ?
C73 C17 C37 113.2(12) . . ?
C37 C17 C69 105.5(14) . 7_565 ?
C17 C69 H69 120.0 . . ?
C17 C69 C35 68.8(4) . 7_565 ?
C35 C69 C17 120.0 . . ?
C35 C69 H69 120.0 . . ?
C35 C69 H69 159.3 7_565 . ?
C35 C69 C35 55.0(5) . 7_565 ?
C69 C35 H35 120.0 . . ?
C69 C35 C71 120.0 . . ?
C71 C35 H35 120.0 . . ?
C35 C71 H71 120.0 . . ?
C35 C71 C9 120.0 . . ?
C9 C71 H71 120.0 . . ?
C71 C9 H9 120.0 . . ?
C73 C9 C71 120.0 . . ?
C73 C9 H9 120.0 . . ?
C17 C73 H73 120.0 . . ?
C9 C73 C17 120.0 . . ?
C9 C73 H73 120.0 . . ?
C17 C37 C17 14.9(14) 7_565 . ?
C37 C37 C17 0(10) 7_565 . ?
C37 C37 C17 0(10) 7_565 7_565 ?
C37 C37 O13 0(10) 7_565 . ?
C37 C37 O13 0(10) 7_565 7_565 ?
O13 C37 C17 116.8(10) 7_565 7_565 ?
O13 C37 C17 116.8(10) . . ?
O13 C37 C17 131.6(12) 7_565 . ?
O13 C37 C17 131.6(12) . 7_565 ?
O13 C37 O13 110.1(17) . 7_565 ?
C37 O13 C37 0.0(15) 7_565 . ?
C37 O13 C75 119.0(14) 7_565 . ?
C37 O13 C75 119.0(14) . . ?
O13 C75 H75A 117.7 . . ?
O13 C75 H75B 100.8 . . ?
O13 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
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
O1 C4 1.386(4) . ?
O1 C11 1.402(4) . ?
O4 C6 1.385(4) . ?
O4 C47 1.436(5) . ?
O6 C38 1.319(5) . ?
O6 C76 1.438(5) . ?
O8 C56 1.243(5) . ?
O10 C38 1.204(5) . ?
C1 C6 1.388(3) . ?
C1 C8 1.402(3) . ?
C1 C22 1.514(3) . ?
C4 C8 1.377(3) . ?
C4 C8 1.377(3) 7_565 ?
C8 C12 1.519(3) . ?
O12 H12 0.8400 . ?
O12 C68 1.290(5) . ?
C10 C12 1.511(3) . ?
C10 C14 1.379(3) . ?
C10 C16 1.402(4) . ?
O14 C41 1.227(5) . ?
C12 H12A 1.0000 . ?
C12 C20 1.522(3) . ?
C14 H14 0.9500 . ?
C14 C18 1.394(3) . ?
C16 C22 1.521(3) . ?
C16 C28 1.377(3) . ?
C18 C26 1.396(4) . ?
C18 C34 1.477(3) . ?
C20 C24 1.390(4) . ?
C20 C30 1.372(3) . ?
O7 H7 0.8400 . ?
O7 C43 1.304(5) . ?
C22 H22 1.0000 . ?
C22 C24 1.521(3) . ?
C24 C36 1.384(3) . ?
C26 C28 1.404(3) . ?
C26 C48 1.483(4) . ?
C28 H28 0.9500 . ?
C30 H30 0.9500 . ?
C30 C32 1.418(3) . ?
O2 H2 0.8400 . ?
O2 C56 1.269(5) . ?
O9 C68 1.237(5) . ?
C32 C40 1.387(4) . ?
C32 C44 1.481(4) . ?
C34 C42 1.391(4) . ?
C34 C58 1.403(5) . ?
C36 H36 0.9500 . ?
C36 C40 1.400(4) . ?
C38 C5 1.464(6) . ?
C40 C50 1.508(3) . ?
O5 H5 0.8400 . ?
O5 C41 1.278(5) . ?
O11 C43 1.240(5) . ?
C42 H42 0.9500 . ?
C42 C64 1.382(4) . ?
C44 C46 1.387(4) . ?
C44 C45 1.402(5) . ?
C46 H46 0.9500 . ?
C46 C60 1.381(4) . ?
C48 C62 1.368(4) . ?
C48 C21 1.371(5) . ?
C50 C72 1.380(5) . ?
C50 C25 1.378(4) . ?
C52 C54 1.376(5) . ?
C52 C68 1.484(4) . ?
C52 C51 1.381(6) . ?
O3 C23 1.280(5) . ?
O3 C67 1.374(10) . ?
C54 H54 0.9500 . ?
C54 C62 1.389(4) . ?
C56 C70 1.483(4) . ?
C58 H58 0.9500 . ?
C58 C39 1.379(4) . ?
C60 H60 0.9500 . ?
C60 C19 1.378(5) . ?
C62 H62 0.9500 . ?
C64 H64 0.9500 . ?
C64 C74 1.379(5) . ?
C66 H66 0.9500 . ?
C66 C70 1.385(5) . ?
C66 C72 1.373(4) . ?
C70 C13 1.379(6) . ?
C72 H72 0.9500 . ?
C74 C39 1.371(5) . ?
C74 C43 1.490(4) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9802 . ?
C76 H76C 0.9799 . ?
C19 C41 1.477(5) . ?
C19 C49 1.395(5) . ?
C39 H39 0.9500 . ?
C5 C53 1.364(5) . ?
C5 C59 1.377(4) . ?
C21 H21 0.9500 . ?
C21 C51 1.401(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C29 1.527(7) . ?
C45 H45 0.9500 . ?
C45 C49 1.363(5) . ?
C23 C3 1.463(11) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C61 1.464(8) . ?
C3 C27 1.379(7) . ?
C3 C27 1.379(7) 7_565 ?
C49 H49 0.9500 . ?
C25 H25 0.9500 . ?
C25 C13 1.378(5) . ?
C51 H51 0.9500 . ?
C13 H13 0.9500 . ?
C53 H53 0.9500 . ?
C53 C57 1.366(6) . ?
C27 H27 0.9500 . ?
C27 C55 1.361(9) . ?
C55 H55 0.9500 . ?
C55 C7 1.379(9) . ?
C7 H7A 0.9500 . ?
C57 H57 0.9500 . ?
C57 C15 1.350(7) . ?
C29 H29A 0.9900 . ?
C29 H29A 0.9899 7_565 ?
C29 H29B 0.9900 . ?
C29 H29B 0.9900 7_565 ?
C29 C63 1.555(8) . ?
C59 H59 0.9500 . ?
C59 C31 1.381(6) . ?
C15 H15 0.9500 . ?
C15 C31 1.368(7) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C65 1.491(9) . ?
C31 H31 0.9500 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C2 1.543(7) . ?
C2 H2A 0.9802 . ?
C2 H2B 0.9797 . ?
C2 H2C 0.9795 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C33 1.492(9) . ?
C33 H33A 0.9796 . ?
C33 H33B 0.9801 . ?
C33 H33C 0.9803 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C17 C69 1.3900 . ?
C17 C69 1.70(3) 7_565 ?
C17 C73 1.3900 . ?
C17 C37 1.50(2) . ?
C69 H69 0.9500 . ?
C69 C35 2.74(4) 7_565 ?
C69 C35 1.3900 . ?
C35 H35 0.9500 . ?
C35 C71 1.3900 . ?
C71 H71 0.9500 . ?
C71 C9 1.3900 . ?
C9 H9 0.9500 . ?
C9 C73 1.3900 . ?
C73 H73 0.9500 . ?
C37 C37 0.00(5) 7_565 ?
C37 O13 1.302(12) . ?
C37 O13 1.302(12) 7_565 ?
O13 C75 1.458(9) . ?
C75 H75A 0.9797 . ?
C75 H75B 0.9801 . ?
C75 H75C 0.9799 . ?
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
O1 C4 C8 C1 -179.8(2) . . . . ?
O1 C4 C8 C12 2.5(3) . . . . ?
O1 C11 C29 C63 -75.5(8) . . . . ?
O4 C47 C61 C65 180.000(2) . . . . ?
O6 C38 C5 C53 180.000(2) . . . . ?
O6 C38 C5 C59 0.000(2) . . . . ?
O8 C56 C70 C66 -9.1(5) . . . . ?
O8 C56 C70 C13 171.7(4) . . . . ?
O10 C38 C5 C53 0.000(2) . . . . ?
O10 C38 C5 C59 180.000(2) . . . . ?
C1 C8 C12 C10 -57.1(2) . . . . ?
C1 C8 C12 C20 56.1(2) . . . . ?
C1 C22 C24 C20 55.8(2) . . . . ?
C1 C22 C24 C36 -119.2(3) . . . . ?
C4 O1 C11 C29 180.000(2) . . . . ?
C4 C8 C12 C10 120.7(2) . . . . ?
C4 C8 C12 C20 -126.1(2) . . . . ?
C6 O4 C47 C61 180.000(2) . . . . ?
C6 C1 C8 C4 0.7(3) . . . . ?
C6 C1 C8 C12 178.7(2) . . . . ?
C6 C1 C22 C16 -121.9(2) . . . . ?
C6 C1 C22 C24 125.5(2) . . . . ?
C8 C1 C6 O4 -179.8(2) . . . . ?
C8 C1 C6 C1 -1.1(4) . . . 7_565 ?
C8 C1 C22 C16 56.0(2) . . . . ?
C8 C1 C22 C24 -56.6(2) . . . . ?
C8 C4 C8 C1 -0.4(4) 7_565 . . . ?
C8 C4 C8 C12 -178.06(14) 7_565 . . . ?
C8 C12 C20 C24 -57.1(2) . . . . ?
C8 C12 C20 C30 118.6(2) . . . . ?
C10 C12 C20 C24 53.1(3) . . . . ?
C10 C12 C20 C30 -131.2(2) . . . . ?
C10 C14 C18 C26 2.1(4) . . . . ?
C10 C14 C18 C34 -176.5(2) . . . . ?
C10 C16 C22 C1 -56.0(2) . . . . ?
C10 C16 C22 C24 54.7(2) . . . . ?
C10 C16 C28 C26 1.4(4) . . . . ?
C12 C10 C14 C18 172.9(2) . . . . ?
C12 C10 C16 C22 -0.9(3) . . . . ?
C12 C10 C16 C28 -175.4(2) . . . . ?
C12 C20 C24 C22 1.1(3) . . . . ?
C12 C20 C24 C36 176.4(2) . . . . ?
C12 C20 C30 C32 -175.4(2) . . . . ?
C14 C10 C12 C8 -116.5(2) . . . . ?
C14 C10 C12 C20 133.1(2) . . . . ?
C14 C10 C16 C22 173.2(2) . . . . ?
C14 C10 C16 C28 -1.3(3) . . . . ?
C14 C18 C26 C28 -2.0(4) . . . . ?
C14 C18 C26 C48 -177.5(3) . . . . ?
C14 C18 C34 C42 54.7(4) . . . . ?
C14 C18 C34 C58 -125.2(3) . . . . ?
C16 C10 C12 C8 57.2(2) . . . . ?
C16 C10 C12 C20 -53.2(3) . . . . ?
C16 C10 C14 C18 -0.4(4) . . . . ?
C16 C22 C24 C20 -55.0(3) . . . . ?
C16 C22 C24 C36 130.1(2) . . . . ?
C18 C26 C28 C16 0.3(4) . . . . ?
C18 C26 C48 C62 63.6(4) . . . . ?
C18 C26 C48 C21 -115.1(3) . . . . ?
C18 C34 C42 C64 177.1(3) . . . . ?
C18 C34 C58 C39 -177.2(3) . . . . ?
C20 C24 C36 C40 -0.4(4) . . . . ?
C20 C30 C32 C40 -0.7(4) . . . . ?
C20 C30 C32 C44 -179.1(2) . . . . ?
C22 C1 C6 O4 -1.9(4) . . . . ?
C22 C1 C6 C1 176.76(15) . . . 7_565 ?
C22 C1 C8 C4 -177.37(19) . . . . ?
C22 C1 C8 C12 0.6(2) . . . . ?
C22 C16 C28 C26 -172.4(2) . . . . ?
C22 C24 C36 C40 174.3(2) . . . . ?
C24 C20 C30 C32 0.0(4) . . . . ?
C24 C36 C40 C32 -0.4(4) . . . . ?
C24 C36 C40 C50 -176.6(3) . . . . ?
C26 C18 C34 C42 -123.8(3) . . . . ?
C26 C18 C34 C58 56.2(4) . . . . ?
C26 C48 C62 C54 -176.1(3) . . . . ?
C26 C48 C21 C51 176.2(4) . . . . ?
C28 C16 C22 C1 118.1(3) . . . . ?
C28 C16 C22 C24 -131.2(2) . . . . ?
C28 C26 C48 C62 -112.0(3) . . . . ?
C28 C26 C48 C21 69.3(4) . . . . ?
C30 C20 C24 C22 -174.7(2) . . . . ?
C30 C20 C24 C36 0.6(4) . . . . ?
C30 C32 C40 C36 0.9(4) . . . . ?
C30 C32 C40 C50 176.9(3) . . . . ?
C30 C32 C44 C46 126.4(3) . . . . ?
C30 C32 C44 C45 -50.6(4) . . . . ?
O2 C56 C70 C66 172.1(4) . . . . ?
O2 C56 C70 C13 -7.1(6) . . . . ?
C32 C40 C50 C72 127.0(4) . . . . ?
C32 C40 C50 C25 -52.5(5) . . . . ?
C32 C44 C46 C60 -177.2(3) . . . . ?
C32 C44 C45 C49 179.4(4) . . . . ?
C34 C18 C26 C28 176.6(3) . . . . ?
C34 C18 C26 C48 1.0(4) . . . . ?
C34 C42 C64 C74 1.9(5) . . . . ?
C34 C58 C39 C74 -1.8(6) . . . . ?
C36 C40 C50 C72 -56.8(4) . . . . ?
C36 C40 C50 C25 123.7(4) . . . . ?
C38 C5 C53 C57 180.000(2) . . . . ?
C38 C5 C59 C31 180.000(2) . . . . ?
C40 C32 C44 C46 -52.0(4) . . . . ?
C40 C32 C44 C45 131.1(3) . . . . ?
C40 C50 C72 C66 178.2(3) . . . . ?
C40 C50 C25 C13 -177.2(4) . . . . ?
C42 C34 C58 C39 2.9(5) . . . . ?
C42 C64 C74 C39 -0.6(6) . . . . ?
C42 C64 C74 C43 -179.5(4) . . . . ?
C44 C32 C40 C36 179.2(3) . . . . ?
C44 C32 C40 C50 -4.7(4) . . . . ?
C44 C46 C60 C19 -1.8(6) . . . . ?
C44 C45 C49 C19 -2.6(7) . . . . ?
C46 C44 C45 C49 2.3(6) . . . . ?
C46 C60 C19 C41 -175.5(4) . . . . ?
C46 C60 C19 C49 1.5(6) . . . . ?
C48 C26 C28 C16 175.9(2) . . . . ?
C48 C21 C51 C52 0.6(6) . . . . ?
C50 C25 C13 C70 -1.2(7) . . . . ?
C52 C54 C62 C48 -0.5(5) . . . . ?
O3 C23 C3 C27 177.9(5) . . . 7_565 ?
O3 C23 C3 C27 -177.9(5) 7_565 . . . ?
O3 C23 C3 C27 0.3(8) . . . . ?
O3 C23 C3 C27 -0.3(8) 7_565 . . 7_565 ?
C54 C52 C68 O12 -0.6(5) . . . . ?
C54 C52 C68 O9 179.0(4) . . . . ?
C54 C52 C51 C21 1.5(6) . . . . ?
C56 C70 C13 C25 177.0(4) . . . . ?
C58 C34 C42 C64 -3.0(5) . . . . ?
C60 C19 C41 O14 -7.6(7) . . . . ?
C60 C19 C41 O5 171.4(4) . . . . ?
C60 C19 C49 C45 0.6(7) . . . . ?
C62 C48 C21 C51 -2.6(6) . . . . ?
C64 C74 C39 C58 0.6(6) . . . . ?
C64 C74 C43 O7 1.1(6) . . . . ?
C64 C74 C43 O11 -176.0(4) . . . . ?
C66 C70 C13 C25 -2.1(7) . . . . ?
C68 C52 C54 C62 176.9(3) . . . . ?
C68 C52 C51 C21 -176.9(4) . . . . ?
C70 C66 C72 C50 -1.0(6) . . . . ?
C72 C50 C25 C13 3.3(7) . . . . ?
C72 C66 C70 C56 -176.0(3) . . . . ?
C72 C66 C70 C13 3.2(6) . . . . ?
C76 O6 C38 O10 0.000(2) . . . . ?
C76 O6 C38 C5 180.000(1) . . . . ?
C39 C74 C43 O7 -177.8(4) . . . . ?
C39 C74 C43 O11 5.1(7) . . . . ?
C5 C53 C57 C15 0.000(3) . . . . ?
C5 C59 C31 C15 0.000(2) . . . . ?
C41 C19 C49 C45 177.7(4) . . . . ?
C21 C48 C62 C54 2.6(5) . . . . ?
C43 C74 C39 C58 179.5(4) . . . . ?
C11 O1 C4 C8 -90.3(2) . . . . ?
C11 O1 C4 C8 90.3(2) . . . 7_565 ?
C11 C29 C63 C2 175.1(11) . . . . ?
C45 C44 C46 C60 -0.1(5) . . . . ?
C23 C3 C27 C55 177.9(5) . . . . ?
C47 O4 C6 C1 -90.7(2) . . . . ?
C47 O4 C6 C1 90.7(2) . . . 7_565 ?
C47 C61 C65 C33 180.000(3) . . . . ?
C3 C27 C55 C7 1.5(10) . . . . ?
C49 C19 C41 O14 175.4(4) . . . . ?
C49 C19 C41 O5 -5.6(7) . . . . ?
C25 C50 C72 C66 -2.3(6) . . . . ?
C51 C52 C54 C62 -1.5(6) . . . . ?
C51 C52 C68 O12 177.8(4) . . . . ?
C51 C52 C68 O9 -2.5(6) . . . . ?
C53 C5 C59 C31 0.000(3) . . . . ?
C53 C57 C15 C31 0.000(2) . . . . ?
C27 C3 C27 C55 0.4(9) 7_565 . . . ?
C27 C55 C7 C55 -3.4(15) . . . 7_565 ?
C57 C15 C31 C59 0.000(2) . . . . ?
C59 C5 C53 C57 0.000(2) . . . . ?
C67 O3 C23 O3 4.2(10) . . . 7_565 ?
C67 O3 C23 C3 -173.9(6) . . . . ?
C17 C69 C35 C71 0.0 . . . . ?
C17 C37 O13 C37 0(100) 7_565 . . 7_565 ?
C17 C37 O13 C37 0(100) . . . 7_565 ?
C17 C37 O13 C75 174.6(15) . . . . ?
C17 C37 O13 C75 172.1(18) 7_565 . . . ?
C69 C17 C69 C35 37.5 7_565 . . . ?
C69 C17 C69 C35 16.69(18) 7_565 . . 7_565 ?
C69 C17 C73 C9 -76.0(8) 7_565 . . . ?
C69 C17 C73 C9 0.0 . . . . ?
C69 C17 C37 C17 -145.3(9) . . . 7_565 ?
C69 C17 C37 C17 -23.6(8) 7_565 . . 7_565 ?
C69 C17 C37 C37 0(2) . . . 7_565 ?
C69 C17 C37 C37 0(2) 7_565 . . 7_565 ?
C69 C17 C37 O13 42(2) . . . . ?
C69 C17 C37 O13 163.4(14) 7_565 . . . ?
C69 C17 C37 O13 -32(2) 7_565 . . 7_565 ?
C69 C17 C37 O13 -153.8(16) . . . 7_565 ?
C69 C35 C71 C9 0.0 . . . . ?
C35 C69 C35 C71 23.8 7_565 . . . ?
C35 C71 C9 C73 0.0 . . . . ?
C71 C9 C73 C17 0.0 . . . . ?
C73 C17 C69 C35 0.0 . . . . ?
C73 C17 C69 C35 -20.80(18) . . . 7_565 ?
C73 C17 C37 C17 15.0(9) . . . 7_565 ?
C73 C17 C37 C37 0(2) . . . 7_565 ?
C73 C17 C37 O13 -157.9(13) . . . . ?
C73 C17 C37 O13 7(2) . . . 7_565 ?
C37 C17 C69 C35 138.2(14) . . . 7_565 ?
C37 C17 C69 C35 159.0(15) . . . . ?
C37 C17 C73 C9 -161.1(14) . . . . ?
C37 C37 O13 C75 0.0(6) 7_565 . . . ?
O13 C37 O13 C37 0(100) 7_565 . . 7_565 ?
O13 C37 O13 C75 7(2) 7_565 . . . ?
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 -0.934 -0.760 -0.659 9460.2 2863.3 ?
