#------------------------------------------------------------------------------
#$Date: 2025-10-04 01:13:58 +0300 (Sat, 04 Oct 2025) $
#$Revision: 302356 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/59/1575938.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_1575938
loop_
_publ_author_name
'Liu, Ao'
'Xin, Youtao'
'Zhu, Yong-Kang'
'Jin, Yuan-Hang'
'Yang, Yue'
'Chen, Hongzhu'
'Li, Meng-Hao'
'Lou, Xin-Yue'
'Wang, Xin'
'Gao, Hui'
'Yang, Ying-Wei'
_publ_section_title
;
 Macrocycle Formation-Mediated Augmentation in Reactive Oxygen Species
 Production
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D5SC06637A
_journal_year                    2025
_chemical_formula_moiety         '2(C41 H42 O4), 1.25[C6H14O]'
_chemical_formula_sum            'C89.5 H101.5 O9.25'
_chemical_formula_weight         1325.20
_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             2024-05-26
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-02-15 deposited with the CCDC.	2025-10-03 downloaded from the CCDC.
;
_cell_angle_alpha                93.260(5)
_cell_angle_beta                 106.450(5)
_cell_angle_gamma                118.165(5)
_cell_formula_units_Z            2
_cell_length_a                   14.788(3)
_cell_length_b                   14.851(3)
_cell_length_c                   21.736(4)
_cell_measurement_reflns_used    5086
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      26.57
_cell_measurement_theta_min      2.75
_cell_volume                     3932.3(14)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_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      100.00
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.1099
_diffrn_reflns_av_unetI/netI     0.0982
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            59993
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.676
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_description       block
_exptl_crystal_F_000             1425
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.795
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     699
_refine_ls_number_reflns         13765
_refine_ls_number_restraints     111
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.2302
_refine_ls_R_factor_gt           0.1416
_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)+(0.2000P)²+12.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3471
_refine_ls_wR_factor_ref         0.4308
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5927
_reflns_number_total             13765
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc06637a2.cif
_cod_data_source_block           1_CCDC1
_cod_original_cell_volume        3932.3(12)
_cod_original_formula_sum        'C89.50 H101.50 O9.25'
_cod_database_code               1575938
_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   0.992
_shelx_estimated_absorpt_t_min   0.990
_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
 C2-C1 = C21-C20 = C9-C10 = C19-C18 = C51-C50 = C43-C42 = C60-C59 = C62-C61
 1.53 with sigma of 0.01
 C76-C73 \\sim C82-C79 \\sim C70-C67 \\sim C41-C38 \\sim C35-C32 \\sim C29-C26
\\sim C23-C22 \\sim C22-C15
 \\sim C12-C11 \\sim C7-C11 \\sim C64-C63 \\sim C63-C56 \\sim C53-C52 \\sim
C52-C46
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
O1 \\sim C1 \\sim C2: within 2A with sigma of 0.04 and sigma for terminal atoms
of 0.08 within 2A
C1 \\sim C2: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
4.a Secondary CH2 refined with riding coordinates:
 C2(H2a,H2b), C9(H9a,H9b), C11(H11a,H11b), C18(H18a,H18b), C20(H20a,H20b),
 C22(H22a,H22b), C41(H41a,H41b), C43(H43a,H43b), C50(H50a,H50b), C52(H52a,H52b),
  C59(H59a,H59b), C61(H61a,H61b), C63(H63a,H63b), C82(H82a,H82b)
4.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C5(H5), C14(H14), C17(H17), C28(H28), C27(H27), C25(H25), C24(H24),
 C34(H34), C33(H33), C31(H31), C30(H30), C40(H40), C39(H39), C37(H37), C36(H36),
  C48(H48), C45(H45), C58(H58), C55(H55), C69(H69), C68(H68), C66(H66),
 C65(H65), C75(H75), C74(H74), C72(H72), C71(H71), C77(H77), C78(H78), C80(H80),
  C81(H81)
4.c Fitted hexagon refined as free rotating group:
 C3(C8,C7,C6,C5,C4), C12(C13,C14,C15,C16,C17), C23(C28,C27,C26,C25,C24),
 C29(C34,C33,C32,C31,C30), C35(C40,C39,C38,C37,C36), C44(C49,C48,C47,C46,C45),
 C53(C58,C57,C56,C55,C54), C64(C69,C68,C67,C66,C65), C70(C75,C74,C73,C72,C71),
 C76(C77,C78,C79,C80,C81)
4.d Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C10(H10a,H10b,H10c), C19(H19a,H19b,H19c), C21(H21a,H21b,
 H21c), C42(H42a,H42b,H42c), C51(H51a,H51b,H51c), C60(H60a,H60b,H60c), C62(H62a,
 H62b,H62c)
;
_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
O1 O 0.4873(4) 0.5231(4) 0.2511(2) 0.0643(13) Uani 1 1 d . U . . .
O2 O 0.2844(4) 0.6212(4) 0.0319(2) 0.0552(12) Uani 1 1 d . . . . .
O3 O 0.7222(4) 0.8238(3) 0.1527(2) 0.0526(11) Uani 1 1 d . . . . .
O4 O 0.4792(4) 1.0146(4) 0.0728(2) 0.0557(12) Uani 1 1 d . . . . .
C1 C 0.6276(10) 0.5456(8) 0.3452(4) 0.137(5) Uani 1 1 d D U . . .
H1A H 0.606414 0.573051 0.377170 0.206 Uiso 1 1 calc R U . . .
H1B H 0.706332 0.571357 0.363312 0.206 Uiso 1 1 calc R U . . .
H1C H 0.586719 0.468761 0.335752 0.206 Uiso 1 1 calc R U . . .
C2 C 0.6016(8) 0.5820(7) 0.2819(4) 0.093(3) Uani 1 1 d D U . . .
H2A H 0.627228 0.657761 0.291838 0.111 Uiso 1 1 calc R U . . .
H2B H 0.637779 0.569530 0.253218 0.111 Uiso 1 1 calc R U . . .
C3 C 0.4401(4) 0.5487(3) 0.19654(17) 0.0567(18) Uani 1 1 d G . . . .
C8 C 0.4976(3) 0.6088(3) 0.1593(2) 0.0533(17) Uani 1 1 d G . . . .
H8 H 0.574053 0.635098 0.171594 0.064 Uiso 1 1 calc R U . . .
C7 C 0.4433(3) 0.6306(3) 0.10410(19) 0.0534(17) Uani 1 1 d DG . . . .
C6 C 0.3314(4) 0.5921(3) 0.08612(17) 0.0542(18) Uani 1 1 d G . . . .
C5 C 0.2739(3) 0.5319(3) 0.1234(2) 0.0557(18) Uani 1 1 d G . . . .
H5 H 0.197435 0.505677 0.111068 0.067 Uiso 1 1 calc R U . . .
C4 C 0.3282(4) 0.5102(3) 0.1786(2) 0.0561(18) Uani 1 1 d G . . . .
C9 C 0.1707(6) 0.5893(6) 0.0162(3) 0.0613(19) Uani 1 1 d D . . . .
H9A H 0.159154 0.615440 0.054473 0.074 Uiso 1 1 calc R U . . .
H9B H 0.124484 0.511866 0.003759 0.074 Uiso 1 1 calc R U . . .
C10 C 0.1416(7) 0.6363(6) -0.0414(3) 0.066(2) Uani 1 1 d D . . . .
H10A H 0.189490 0.712742 -0.028806 0.098 Uiso 1 1 calc R U . . .
H10B H 0.065073 0.618264 -0.053148 0.098 Uiso 1 1 calc R U . . .
H10C H 0.151563 0.608269 -0.079262 0.098 Uiso 1 1 calc R U . . .
C11 C 0.5074(5) 0.6963(4) 0.0635(3) 0.0514(17) Uani 1 1 d D . . . .
H11A H 0.457746 0.675968 0.017207 0.062 Uiso 1 1 calc R U . . .
H11B H 0.566377 0.681699 0.064215 0.062 Uiso 1 1 calc R U . . .
C12 C 0.5579(3) 0.8137(2) 0.08984(19) 0.0475(16) Uani 1 1 d DG . . . .
C13 C 0.6658(3) 0.8757(3) 0.13252(19) 0.0480(16) Uani 1 1 d G . . . .
C14 C 0.7097(3) 0.9825(3) 0.15434(18) 0.0514(17) Uani 1 1 d G . . . .
H14 H 0.783485 1.024866 0.183515 0.062 Uiso 1 1 calc R U . . .
C15 C 0.6458(3) 1.0275(2) 0.13348(19) 0.0472(16) Uani 1 1 d DG . . . .
C16 C 0.5379(3) 0.9655(3) 0.09079(19) 0.0467(16) Uani 1 1 d G . . . .
C17 C 0.4939(3) 0.8587(3) 0.06897(18) 0.0518(17) Uani 1 1 d G . . . .
H17 H 0.420174 0.816338 0.039802 0.062 Uiso 1 1 calc R U . . .
C18 C 0.3664(6) 0.9498(5) 0.0342(3) 0.0552(18) Uani 1 1 d D . . . .
H18A H 0.328163 0.898002 0.057949 0.066 Uiso 1 1 calc R U . . .
H18B H 0.357428 0.911619 -0.007996 0.066 Uiso 1 1 calc R U . . .
C19 C 0.3196(6) 1.0213(6) 0.0215(4) 0.064(2) Uani 1 1 d D . . . .
H19A H 0.340681 1.067804 0.063223 0.096 Uiso 1 1 calc R U . . .
H19B H 0.239527 0.978908 0.001968 0.096 Uiso 1 1 calc R U . . .
H19C H 0.348401 1.063501 -0.008749 0.096 Uiso 1 1 calc R U . . .
C20 C 0.8305(6) 0.8858(5) 0.2003(3) 0.0556(18) Uani 1 1 d D . . . .
H20A H 0.828079 0.917901 0.240573 0.067 Uiso 1 1 calc R U . . .
H20B H 0.876907 0.942726 0.182370 0.067 Uiso 1 1 calc R U . . .
C21 C 0.8782(7) 0.8156(6) 0.2169(4) 0.073(2) Uani 1 1 d D . . . .
H21A H 0.951839 0.856944 0.250264 0.110 Uiso 1 1 calc R U . . .
H21B H 0.882378 0.785829 0.177066 0.110 Uiso 1 1 calc R U . . .
H21C H 0.831172 0.758834 0.233920 0.110 Uiso 1 1 calc R U . . .
C22 C 0.6938(6) 1.1450(4) 0.1534(3) 0.0529(17) Uani 1 1 d D . . . .
H22A H 0.658325 1.167243 0.116619 0.063 Uiso 1 1 calc R U . . .
H22B H 0.772824 1.180627 0.159774 0.063 Uiso 1 1 calc R U . . .
C23 C 0.6817(4) 1.1831(3) 0.21615(16) 0.0494(16) Uani 1 1 d DG . . . .
C28 C 0.7215(4) 1.2896(3) 0.23538(18) 0.0524(17) Uani 1 1 d G . . . .
H28 H 0.752506 1.335861 0.209142 0.063 Uiso 1 1 calc R U . . .
C27 C 0.7158(4) 1.3286(2) 0.2930(2) 0.0592(19) Uani 1 1 d G . . . .
H27 H 0.743012 1.401436 0.306130 0.071 Uiso 1 1 calc R U . . .
C26 C 0.6704(4) 1.2610(3) 0.33138(17) 0.0573(18) Uani 1 1 d DG . . . .
C25 C 0.6306(4) 1.1544(3) 0.31216(18) 0.0576(18) Uani 1 1 d G . . . .
H25 H 0.599519 1.108183 0.338392 0.069 Uiso 1 1 calc R U . . .
C24 C 0.6362(4) 1.1154(2) 0.25454(19) 0.0569(18) Uani 1 1 d G . . . .
H24 H 0.609012 1.042606 0.241404 0.068 Uiso 1 1 calc R U . . .
C29 C 0.6658(4) 1.3043(3) 0.39580(16) 0.0550(18) Uani 1 1 d DG . . . .
C34 C 0.7450(4) 1.4066(3) 0.4301(2) 0.0590(19) Uani 1 1 d G . . . .
H34 H 0.798249 1.449914 0.412499 0.071 Uiso 1 1 calc R U . . .
C33 C 0.7462(4) 1.4454(3) 0.49026(19) 0.063(2) Uani 1 1 d G . . . .
H33 H 0.800333 1.515302 0.513727 0.076 Uiso 1 1 calc R U . . .
C32 C 0.6682(4) 1.3820(3) 0.51607(17) 0.063(2) Uani 1 1 d DG . . . .
C31 C 0.5890(4) 1.2797(3) 0.4817(2) 0.082(3) Uani 1 1 d G . . . .
H31 H 0.535760 1.236361 0.499371 0.098 Uiso 1 1 calc R U . . .
C30 C 0.5878(4) 1.2409(3) 0.4216(2) 0.080(3) Uani 1 1 d G . . . .
H30 H 0.533675 1.170971 0.398142 0.096 Uiso 1 1 calc R U . . .
C35 C 0.6752(4) 1.4250(3) 0.58404(15) 0.0551(18) Uani 1 1 d DG . . . .
C40 C 0.7118(4) 1.5309(3) 0.60311(18) 0.0595(19) Uani 1 1 d G . . . .
H40 H 0.726522 1.574777 0.572779 0.071 Uiso 1 1 calc R U . . .
C39 C 0.7270(4) 1.5726(2) 0.6665(2) 0.0603(19) Uani 1 1 d G . . . .
H39 H 0.752011 1.644960 0.679577 0.072 Uiso 1 1 calc R U . . .
C38 C 0.7055(4) 1.5084(3) 0.71092(15) 0.0547(18) Uani 1 1 d DG . . . .
C37 C 0.6689(4) 1.4025(3) 0.69186(17) 0.0605(19) Uani 1 1 d G . . . .
H37 H 0.654192 1.358672 0.722187 0.073 Uiso 1 1 calc R U . . .
C36 C 0.6537(4) 1.3608(2) 0.62842(19) 0.067(2) Uani 1 1 d G . . . .
H36 H 0.628702 1.288487 0.615388 0.081 Uiso 1 1 calc R U . . .
C41 C 0.7345(7) 1.5598(5) 0.7820(3) 0.063(2) Uani 1 1 d D . . . .
H41A H 0.813731 1.588360 0.805422 0.075 Uiso 1 1 calc R U . . .
H41B H 0.722272 1.619831 0.781438 0.075 Uiso 1 1 calc R U . . .
O5 O 0.2359(4) 1.1570(4) 0.1761(2) 0.0561(12) Uani 1 1 d . . . . .
O6 O -0.1326(4) 0.7927(3) 0.0115(2) 0.0520(12) Uani 1 1 d . . . . .
O7 O 0.2391(4) 0.7955(4) 0.1444(2) 0.0551(12) Uani 1 1 d . . . . .
O8 O -0.1706(4) 0.5216(4) 0.1522(2) 0.0561(12) Uani 1 1 d . . . . .
C42 C 0.4165(8) 1.2672(6) 0.2504(5) 0.110(4) Uani 1 1 d D . . . .
H42A H 0.483493 1.269094 0.276759 0.165 Uiso 1 1 calc R U . . .
H42B H 0.384316 1.283890 0.279791 0.165 Uiso 1 1 calc R U . . .
H42C H 0.434244 1.318787 0.223065 0.165 Uiso 1 1 calc R U . . .
C43 C 0.3348(6) 1.1581(5) 0.2065(4) 0.070(2) Uani 1 1 d D . . . .
H43A H 0.362312 1.143616 0.172805 0.085 Uiso 1 1 calc R U . . .
H43B H 0.323021 1.104244 0.232970 0.085 Uiso 1 1 calc R U . . .
C44 C 0.1464(3) 1.0643(2) 0.13534(18) 0.0488(16) Uani 1 1 d G . . . .
C49 C 0.0482(4) 1.0636(3) 0.1122(2) 0.0511(17) Uani 1 1 d G . . . .
C48 C -0.0460(3) 0.9742(3) 0.07029(19) 0.0489(16) Uani 1 1 d G . . . .
H48 H -0.113114 0.973664 0.054504 0.059 Uiso 1 1 calc R U . . .
C47 C -0.0420(3) 0.8855(2) 0.05141(18) 0.0483(16) Uani 1 1 d G . . . .
C46 C 0.0562(3) 0.8862(2) 0.07451(19) 0.0456(15) Uani 1 1 d DG . . . .
C45 C 0.1503(3) 0.9756(3) 0.11647(19) 0.0489(16) Uani 1 1 d G . . . .
H45 H 0.217449 0.976096 0.132250 0.059 Uiso 1 1 calc R U . . .
C50 C -0.2338(5) 0.7918(5) -0.0119(3) 0.0539(17) Uani 1 1 d D . . . .
H50A H -0.226512 0.847050 -0.036915 0.065 Uiso 1 1 calc R U . . .
H50B H -0.255156 0.804646 0.025466 0.065 Uiso 1 1 calc R U . . .
C51 C -0.3194(6) 0.6840(5) -0.0563(4) 0.068(2) Uani 1 1 d D . . . .
H51A H -0.330607 0.630675 -0.030055 0.103 Uiso 1 1 calc R U . . .
H51B H -0.294150 0.669774 -0.090724 0.103 Uiso 1 1 calc R U . . .
H51C H -0.388701 0.682115 -0.076619 0.103 Uiso 1 1 calc R U . . .
C52 C 0.0617(6) 0.7901(4) 0.0524(3) 0.0492(16) Uani 1 1 d D . . . .
H52A H 0.133131 0.812994 0.047057 0.059 Uiso 1 1 calc R U . . .
H52B H 0.003125 0.749024 0.009187 0.059 Uiso 1 1 calc R U . . .
C53 C 0.0481(3) 0.7209(3) 0.10258(17) 0.0454(15) Uani 1 1 d DG . . . .
C58 C -0.0563(3) 0.6534(3) 0.10283(17) 0.0518(17) Uani 1 1 d G . . . .
H58 H -0.118309 0.650232 0.071850 0.062 Uiso 1 1 calc R U . . .
C57 C -0.0699(3) 0.5906(3) 0.14840(19) 0.0475(16) Uani 1 1 d G . . . .
C56 C 0.0209(3) 0.5953(3) 0.19372(17) 0.0487(16) Uani 1 1 d DG . . . .
C55 C 0.1252(3) 0.6628(3) 0.19348(17) 0.0499(16) Uani 1 1 d G . . . .
H55 H 0.187268 0.666004 0.224459 0.060 Uiso 1 1 calc R U . . .
C54 C 0.1389(3) 0.7256(3) 0.14791(19) 0.0500(17) Uani 1 1 d G . . . .
C59 C -0.2640(5) 0.5235(5) 0.1100(3) 0.0558(18) Uani 1 1 d D . . . .
H59A H -0.273306 0.505287 0.063232 0.067 Uiso 1 1 calc R U . . .
H59B H -0.253941 0.594352 0.119406 0.067 Uiso 1 1 calc R U . . .
C60 C -0.3636(6) 0.4439(7) 0.1237(4) 0.079(3) Uani 1 1 d D . . . .
H60A H -0.353541 0.463034 0.169990 0.119 Uiso 1 1 calc R U . . .
H60B H -0.372539 0.374242 0.114257 0.119 Uiso 1 1 calc R U . . .
H60C H -0.428967 0.442931 0.095529 0.119 Uiso 1 1 calc R U . . .
C61 C 0.3375(6) 0.8058(6) 0.1903(3) 0.0600(19) Uani 1 1 d D . . . .
H61A H 0.397436 0.837389 0.172495 0.072 Uiso 1 1 calc R U . . .
H61B H 0.324444 0.735400 0.195688 0.072 Uiso 1 1 calc R U . . .
C62 C 0.3714(7) 0.8728(6) 0.2562(3) 0.077(2) Uani 1 1 d D . . . .
H62A H 0.438770 0.879010 0.286036 0.116 Uiso 1 1 calc R U . . .
H62B H 0.313123 0.840494 0.274640 0.116 Uiso 1 1 calc R U . . .
H62C H 0.384635 0.942614 0.251093 0.116 Uiso 1 1 calc R U . . .
C63 C 0.0076(6) 0.5266(5) 0.2445(2) 0.0514(17) Uani 1 1 d D . . . .
H63A H 0.070174 0.514587 0.256941 0.062 Uiso 1 1 calc R U . . .
H63B H -0.059985 0.457610 0.223326 0.062 Uiso 1 1 calc R U . . .
C64 C 0.0016(4) 0.5722(3) 0.30739(15) 0.0501(16) Uani 1 1 d DG . . . .
C69 C -0.0349(4) 0.6428(4) 0.30883(15) 0.061(2) Uani 1 1 d G . . . .
H69 H -0.058036 0.663978 0.269808 0.073 Uiso 1 1 calc R U . . .
C68 C -0.0376(4) 0.6824(3) 0.36735(19) 0.0598(19) Uani 1 1 d G . . . .
H68 H -0.062579 0.730686 0.368337 0.072 Uiso 1 1 calc R U . . .
C67 C -0.0038(4) 0.6515(4) 0.42445(15) 0.0541(17) Uani 1 1 d DG . . . .
C66 C 0.0327(4) 0.5809(4) 0.42301(15) 0.0558(18) Uani 1 1 d G . . . .
H66 H 0.055853 0.559721 0.462027 0.067 Uiso 1 1 calc R U . . .
C65 C 0.0354(4) 0.5413(3) 0.36448(19) 0.0566(18) Uani 1 1 d G . . . .
H65 H 0.060398 0.493013 0.363498 0.068 Uiso 1 1 calc R U . . .
C70 C -0.0025(4) 0.6966(4) 0.49054(14) 0.0521(17) Uani 1 1 d DG . . . .
C75 C -0.0821(3) 0.7198(4) 0.49353(14) 0.0551(18) Uani 1 1 d G . . . .
H75 H -0.134949 0.713995 0.454087 0.066 Uiso 1 1 calc R U . . .
C74 C -0.0842(3) 0.7515(4) 0.55424(18) 0.0525(17) Uani 1 1 d G . . . .
H74 H -0.138614 0.767432 0.556285 0.063 Uiso 1 1 calc R U . . .
C73 C -0.0068(4) 0.7600(4) 0.61196(14) 0.0518(17) Uani 1 1 d DG . . . .
C72 C 0.0727(3) 0.7368(4) 0.60897(15) 0.0545(17) Uani 1 1 d G . . . .
H72 H 0.125606 0.742601 0.648417 0.065 Uiso 1 1 calc R U . . .
C71 C 0.0749(3) 0.7051(4) 0.54826(19) 0.0610(19) Uani 1 1 d G . . . .
H71 H 0.129273 0.689164 0.546220 0.073 Uiso 1 1 calc R U . . .
C76 C -0.0161(4) 0.7832(3) 0.67908(14) 0.0473(16) Uani 1 1 d DG . . . .
C77 C -0.0551(4) 0.8489(3) 0.69058(16) 0.0508(17) Uani 1 1 d G . . . .
H77 H -0.075659 0.880834 0.656913 0.061 Uiso 1 1 calc R U . . .
C78 C -0.0640(4) 0.8678(3) 0.75133(18) 0.0533(17) Uani 1 1 d G . . . .
H78 H -0.090712 0.912723 0.759184 0.064 Uiso 1 1 calc R U . . .
C79 C -0.0340(4) 0.8211(3) 0.80059(14) 0.0481(16) Uani 1 1 d DG . . . .
C80 C 0.0051(4) 0.7554(3) 0.78909(16) 0.0484(16) Uani 1 1 d G . . . .
H80 H 0.025639 0.723495 0.822758 0.058 Uiso 1 1 calc R U . . .
C81 C 0.0140(4) 0.7365(3) 0.72834(18) 0.0514(17) Uani 1 1 d G . . . .
H81 H 0.040693 0.691605 0.720486 0.062 Uiso 1 1 calc R U . . .
C82 C -0.0432(5) 0.8395(5) 0.8685(2) 0.0464(16) Uani 1 1 d D . . . .
H82A H -0.109868 0.777403 0.869629 0.056 Uiso 1 1 calc R U . . .
H82B H 0.020509 0.843616 0.902409 0.056 Uiso 1 1 calc R U . . .
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'
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
C3 O1 C2 118.5(5) . . ?
C6 O2 C9 116.8(5) . . ?
C13 O3 C20 116.3(4) . . ?
C16 O4 C18 116.8(4) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
O1 C2 C1 106.1(8) . . ?
O1 C2 H2A 110.5 . . ?
O1 C2 H2B 110.5 . . ?
C1 C2 H2A 110.5 . . ?
C1 C2 H2B 110.5 . . ?
H2A C2 H2B 108.7 . . ?
O1 C3 C8 123.5(4) . . ?
O1 C3 C4 116.5(4) . . ?
C8 C3 C4 120.0 . . ?
C3 C8 H8 120.0 . . ?
C3 C8 C7 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C7 C11 119.5(4) . . ?
C6 C7 C8 120.0 . . ?
C6 C7 C11 120.5(4) . . ?
C7 C6 O2 116.3(4) . . ?
C7 C6 C5 120.0 . . ?
C5 C6 O2 123.6(4) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C3 C4 C41 119.3(4) . 2_676 ?
C5 C4 C3 120.0 . . ?
C5 C4 C41 120.7(4) . 2_676 ?
O2 C9 H9A 110.4 . . ?
O2 C9 H9B 110.4 . . ?
O2 C9 C10 106.5(6) . . ?
H9A C9 H9B 108.6 . . ?
C10 C9 H9A 110.4 . . ?
C10 C9 H9B 110.4 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.2 . . ?
C7 C11 H11B 109.2 . . ?
C7 C11 C12 111.9(4) . . ?
H11A C11 H11B 107.9 . . ?
C12 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
C13 C12 C11 121.5(4) . . ?
C13 C12 C17 120.0 . . ?
C17 C12 C11 118.5(4) . . ?
O3 C13 C12 116.1(3) . . ?
O3 C13 C14 123.8(3) . . ?
C14 C13 C12 120.0 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C22 121.0(4) . . ?
C16 C15 C14 120.0 . . ?
C16 C15 C22 118.9(4) . . ?
O4 C16 C15 117.0(3) . . ?
O4 C16 C17 123.0(3) . . ?
C17 C16 C15 120.0 . . ?
C12 C17 H17 120.0 . . ?
C16 C17 C12 120.0 . . ?
C16 C17 H17 120.0 . . ?
O4 C18 H18A 110.3 . . ?
O4 C18 H18B 110.3 . . ?
O4 C18 C19 106.9(6) . . ?
H18A C18 H18B 108.6 . . ?
C19 C18 H18A 110.3 . . ?
C19 C18 H18B 110.3 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O3 C20 H20A 110.0 . . ?
O3 C20 H20B 110.0 . . ?
O3 C20 C21 108.7(6) . . ?
H20A C20 H20B 108.3 . . ?
C21 C20 H20A 110.0 . . ?
C21 C20 H20B 110.0 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C15 C22 H22A 108.4 . . ?
C15 C22 H22B 108.4 . . ?
C15 C22 C23 115.6(4) . . ?
H22A C22 H22B 107.5 . . ?
C23 C22 H22A 108.4 . . ?
C23 C22 H22B 108.4 . . ?
C28 C23 C22 117.7(3) . . ?
C28 C23 C24 120.0 . . ?
C24 C23 C22 122.2(3) . . ?
C23 C28 H28 120.0 . . ?
C23 C28 C27 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C27 H27 120.0 . . ?
C26 C27 C28 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C26 C25 120.0 . . ?
C27 C26 C29 120.0(3) . . ?
C25 C26 C29 119.9(3) . . ?
C26 C25 H25 120.0 . . ?
C26 C25 C24 120.0 . . ?
C24 C25 H25 120.0 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0 . . ?
C25 C24 H24 120.0 . . ?
C34 C29 C26 119.0(3) . . ?
C34 C29 C30 120.0 . . ?
C30 C29 C26 120.9(3) . . ?
C29 C34 H34 120.0 . . ?
C29 C34 C33 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C33 H33 120.0 . . ?
C32 C33 C34 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C32 C31 120.0 . . ?
C33 C32 C35 118.8(3) . . ?
C31 C32 C35 121.1(3) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 C32 120.0 . . ?
C30 C31 H31 120.0 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.0 . . ?
C31 C30 H30 120.0 . . ?
C40 C35 C32 119.5(3) . . ?
C40 C35 C36 120.0 . . ?
C36 C35 C32 120.3(3) . . ?
C35 C40 H40 120.0 . . ?
C39 C40 C35 120.0 . . ?
C39 C40 H40 120.0 . . ?
C40 C39 H39 120.0 . . ?
C38 C39 C40 120.0 . . ?
C38 C39 H39 120.0 . . ?
C39 C38 C37 120.0 . . ?
C39 C38 C41 118.0(4) . . ?
C37 C38 C41 121.7(4) . . ?
C38 C37 H37 120.0 . . ?
C38 C37 C36 120.0 . . ?
C36 C37 H37 120.0 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 120.0 . . ?
C37 C36 H36 120.0 . . ?
C4 C41 C38 116.4(7) 2_676 . ?
C4 C41 H41A 108.2 2_676 . ?
C4 C41 H41B 108.2 2_676 . ?
C38 C41 H41A 108.2 . . ?
C38 C41 H41B 108.2 . . ?
H41A C41 H41B 107.3 . . ?
C44 O5 C43 117.9(5) . . ?
C47 O6 C50 116.5(4) . . ?
C54 O7 C61 119.2(5) . . ?
C57 O8 C59 116.8(4) . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C43 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
C43 C42 H42C 109.5 . . ?
O5 C43 C42 106.5(6) . . ?
O5 C43 H43A 110.4 . . ?
O5 C43 H43B 110.4 . . ?
C42 C43 H43A 110.4 . . ?
C42 C43 H43B 110.4 . . ?
H43A C43 H43B 108.6 . . ?
O5 C44 C49 115.9(3) . . ?
O5 C44 C45 124.1(3) . . ?
C49 C44 C45 120.0 . . ?
C44 C49 C48 120.0 . . ?
C44 C49 C82 120.5(4) . 2_576 ?
C48 C49 C82 119.5(4) . 2_576 ?
C49 C48 H48 120.0 . . ?
C47 C48 C49 120.0 . . ?
C47 C48 H48 120.0 . . ?
O6 C47 C48 123.5(3) . . ?
O6 C47 C46 116.5(3) . . ?
C48 C47 C46 120.0 . . ?
C47 C46 C52 120.2(4) . . ?
C45 C46 C47 120.0 . . ?
C45 C46 C52 119.8(4) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 C44 120.0 . . ?
C46 C45 H45 120.0 . . ?
O6 C50 H50A 110.4 . . ?
O6 C50 H50B 110.4 . . ?
O6 C50 C51 106.8(5) . . ?
H50A C50 H50B 108.6 . . ?
C51 C50 H50A 110.4 . . ?
C51 C50 H50B 110.4 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C46 C52 H52A 109.4 . . ?
C46 C52 H52B 109.4 . . ?
C46 C52 C53 111.0(4) . . ?
H52A C52 H52B 108.0 . . ?
C53 C52 H52A 109.4 . . ?
C53 C52 H52B 109.4 . . ?
C58 C53 C52 119.3(4) . . ?
C58 C53 C54 120.0 . . ?
C54 C53 C52 120.7(4) . . ?
C53 C58 H58 120.0 . . ?
C57 C58 C53 120.0 . . ?
C57 C58 H58 120.0 . . ?
O8 C57 C58 123.8(3) . . ?
O8 C57 C56 116.2(3) . . ?
C58 C57 C56 120.0 . . ?
C57 C56 C55 120.0 . . ?
C57 C56 C63 120.8(4) . . ?
C55 C56 C63 119.2(4) . . ?
C56 C55 H55 120.0 . . ?
C56 C55 C54 120.0 . . ?
C54 C55 H55 120.0 . . ?
O7 C54 C53 115.9(3) . . ?
O7 C54 C55 124.1(3) . . ?
C55 C54 C53 120.0 . . ?
O8 C59 H59A 110.3 . . ?
O8 C59 H59B 110.3 . . ?
O8 C59 C60 107.3(6) . . ?
H59A C59 H59B 108.5 . . ?
C60 C59 H59A 110.3 . . ?
C60 C59 H59B 110.3 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O7 C61 H61A 109.3 . . ?
O7 C61 H61B 109.3 . . ?
O7 C61 C62 111.5(6) . . ?
H61A C61 H61B 108.0 . . ?
C62 C61 H61A 109.3 . . ?
C62 C61 H61B 109.3 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C56 C63 H63A 108.5 . . ?
C56 C63 H63B 108.5 . . ?
C56 C63 C64 115.0(4) . . ?
H63A C63 H63B 107.5 . . ?
C64 C63 H63A 108.5 . . ?
C64 C63 H63B 108.5 . . ?
C69 C64 C63 122.4(3) . . ?
C69 C64 C65 120.0 . . ?
C65 C64 C63 117.6(3) . . ?
C64 C69 H69 120.0 . . ?
C64 C69 C68 120.0 . . ?
C68 C69 H69 120.0 . . ?
C69 C68 H68 120.0 . . ?
C69 C68 C67 120.0 . . ?
C67 C68 H68 120.0 . . ?
C68 C67 C70 121.2(3) . . ?
C66 C67 C68 120.0 . . ?
C66 C67 C70 118.7(3) . . ?
C67 C66 H66 120.0 . . ?
C67 C66 C65 120.0 . . ?
C65 C66 H66 120.0 . . ?
C64 C65 H65 120.0 . . ?
C66 C65 C64 120.0 . . ?
C66 C65 H65 120.0 . . ?
C75 C70 C67 121.5(3) . . ?
C75 C70 C71 120.0 . . ?
C71 C70 C67 118.3(3) . . ?
C70 C75 H75 120.0 . . ?
C70 C75 C74 120.0 . . ?
C74 C75 H75 120.0 . . ?
C75 C74 H74 120.0 . . ?
C75 C74 C73 120.0 . . ?
C73 C74 H74 120.0 . . ?
C74 C73 C76 120.4(3) . . ?
C72 C73 C74 120.0 . . ?
C72 C73 C76 119.3(3) . . ?
C73 C72 H72 120.0 . . ?
C71 C72 C73 120.0 . . ?
C71 C72 H72 120.0 . . ?
C70 C71 H71 120.0 . . ?
C72 C71 C70 120.0 . . ?
C72 C71 H71 120.0 . . ?
C77 C76 C73 120.9(3) . . ?
C77 C76 C81 120.0 . . ?
C81 C76 C73 119.1(3) . . ?
C76 C77 H77 120.0 . . ?
C76 C77 C78 120.0 . . ?
C78 C77 H77 120.0 . . ?
C77 C78 H78 120.0 . . ?
C79 C78 C77 120.0 . . ?
C79 C78 H78 120.0 . . ?
C78 C79 C80 120.0 . . ?
C78 C79 C82 121.7(3) . . ?
C80 C79 C82 118.3(3) . . ?
C79 C80 H80 120.0 . . ?
C81 C80 C79 120.0 . . ?
C81 C80 H80 120.0 . . ?
C76 C81 H81 120.0 . . ?
C80 C81 C76 120.0 . . ?
C80 C81 H81 120.0 . . ?
C49 C82 C79 116.4(6) 2_576 . ?
C49 C82 H82A 108.2 2_576 . ?
C49 C82 H82B 108.2 2_576 . ?
C79 C82 H82A 108.2 . . ?
C79 C82 H82B 108.2 . . ?
H82A C82 H82B 107.3 . . ?
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 C2 1.402(10) . ?
O1 C3 1.368(6) . ?
O2 C6 1.391(5) . ?
O2 C9 1.439(8) . ?
O3 C13 1.386(5) . ?
O3 C20 1.430(8) . ?
O4 C16 1.369(5) . ?
O4 C18 1.419(8) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.520(8) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C8 1.3900 . ?
C3 C4 1.3900 . ?
C8 H8 0.9500 . ?
C8 C7 1.3900 . ?
C7 C6 1.3900 . ?
C7 C11 1.526(5) . ?
C6 C5 1.3900 . ?
C5 H5 0.9500 . ?
C5 C4 1.3900 . ?
C4 C41 1.523(7) 2_676 ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.522(7) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.530(5) . ?
C12 C13 1.3900 . ?
C12 C17 1.3900 . ?
C13 C14 1.3900 . ?
C14 H14 0.9500 . ?
C14 C15 1.3900 . ?
C15 C16 1.3900 . ?
C15 C22 1.520(5) . ?
C16 C17 1.3900 . ?
C17 H17 0.9500 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.517(7) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.518(7) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.536(5) . ?
C23 C28 1.3900 . ?
C23 C24 1.3900 . ?
C28 H28 0.9500 . ?
C28 C27 1.3900 . ?
C27 H27 0.9500 . ?
C27 C26 1.3900 . ?
C26 C25 1.3900 . ?
C26 C29 1.540(3) . ?
C25 H25 0.9500 . ?
C25 C24 1.3900 . ?
C24 H24 0.9500 . ?
C29 C34 1.3900 . ?
C29 C30 1.3900 . ?
C34 H34 0.9500 . ?
C34 C33 1.3900 . ?
C33 H33 0.9500 . ?
C33 C32 1.3900 . ?
C32 C31 1.3900 . ?
C32 C35 1.532(3) . ?
C31 H31 0.9500 . ?
C31 C30 1.3900 . ?
C30 H30 0.9500 . ?
C35 C40 1.3900 . ?
C35 C36 1.3900 . ?
C40 H40 0.9500 . ?
C40 C39 1.3900 . ?
C39 H39 0.9500 . ?
C39 C38 1.3900 . ?
C38 C37 1.3900 . ?
C38 C41 1.527(5) . ?
C37 H37 0.9500 . ?
C37 C36 1.3900 . ?
C36 H36 0.9500 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
O5 C43 1.417(9) . ?
O5 C44 1.382(5) . ?
O6 C47 1.381(5) . ?
O6 C50 1.432(8) . ?
O7 C54 1.380(5) . ?
O7 C61 1.444(8) . ?
O8 C57 1.383(5) . ?
O8 C59 1.440(8) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C42 C43 1.523(7) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C49 1.3900 . ?
C44 C45 1.3900 . ?
C49 C48 1.3900 . ?
C49 C82 1.518(6) 2_576 ?
C48 H48 0.9500 . ?
C48 C47 1.3900 . ?
C47 C46 1.3900 . ?
C46 C45 1.3900 . ?
C46 C52 1.526(5) . ?
C45 H45 0.9500 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.522(7) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.531(5) . ?
C53 C58 1.3900 . ?
C53 C54 1.3900 . ?
C58 H58 0.9500 . ?
C58 C57 1.3900 . ?
C57 C56 1.3900 . ?
C56 C55 1.3900 . ?
C56 C63 1.535(5) . ?
C55 H55 0.9500 . ?
C55 C54 1.3900 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.516(7) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.501(7) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.536(5) . ?
C64 C69 1.3900 . ?
C64 C65 1.3900 . ?
C69 H69 0.9500 . ?
C69 C68 1.3900 . ?
C68 H68 0.9500 . ?
C68 C67 1.3900 . ?
C67 C66 1.3900 . ?
C67 C70 1.541(3) . ?
C66 H66 0.9500 . ?
C66 C65 1.3900 . ?
C65 H65 0.9500 . ?
C70 C75 1.3900 . ?
C70 C71 1.3900 . ?
C75 H75 0.9500 . ?
C75 C74 1.3900 . ?
C74 H74 0.9500 . ?
C74 C73 1.3900 . ?
C73 C72 1.3900 . ?
C73 C76 1.538(3) . ?
C72 H72 0.9500 . ?
C72 C71 1.3900 . ?
C71 H71 0.9500 . ?
C76 C77 1.3900 . ?
C76 C81 1.3900 . ?
C77 H77 0.9500 . ?
C77 C78 1.3900 . ?
C78 H78 0.9500 . ?
C78 C79 1.3900 . ?
C79 C80 1.3900 . ?
C79 C82 1.542(5) . ?
C80 H80 0.9500 . ?
C80 C81 1.3900 . ?
C81 H81 0.9500 . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
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 C3 C8 C7 179.4(5) . . . . ?
O1 C3 C4 C5 -179.4(4) . . . . ?
O1 C3 C4 C41 -2.3(5) . . . 2_676 ?
O2 C6 C5 C4 -177.1(4) . . . . ?
O3 C13 C14 C15 -177.5(4) . . . . ?
O4 C16 C17 C12 -179.3(4) . . . . ?
C2 O1 C3 C8 18.2(8) . . . . ?
C2 O1 C3 C4 -162.4(6) . . . . ?
C3 O1 C2 C1 172.4(7) . . . . ?
C3 C8 C7 C6 0.0 . . . . ?
C3 C8 C7 C11 -179.7(4) . . . . ?
C8 C3 C4 C5 0.0 . . . . ?
C8 C3 C4 C41 177.1(4) . . . 2_676 ?
C8 C7 C6 O2 177.3(4) . . . . ?
C8 C7 C6 C5 0.0 . . . . ?
C8 C7 C11 C12 -87.5(5) . . . . ?
C7 C6 C5 C4 0.0 . . . . ?
C7 C11 C12 C13 96.0(5) . . . . ?
C7 C11 C12 C17 -85.4(5) . . . . ?
C6 O2 C9 C10 176.4(5) . . . . ?
C6 C7 C11 C12 92.7(5) . . . . ?
C6 C5 C4 C3 0.0 . . . . ?
C6 C5 C4 C41 -177.1(4) . . . 2_676 ?
C4 C3 C8 C7 0.0 . . . . ?
C9 O2 C6 C7 -175.0(4) . . . . ?
C9 O2 C6 C5 2.3(6) . . . . ?
C11 C7 C6 O2 -2.9(4) . . . . ?
C11 C7 C6 C5 179.7(4) . . . . ?
C11 C12 C13 O3 -3.7(4) . . . . ?
C11 C12 C13 C14 178.6(4) . . . . ?
C11 C12 C17 C16 -178.6(4) . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C13 O3 C20 C21 179.3(5) . . . . ?
C13 C12 C17 C16 0.0 . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C13 C14 C15 C22 -176.4(4) . . . . ?
C14 C15 C16 O4 179.3(4) . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C14 C15 C22 C23 -92.4(5) . . . . ?
C15 C16 C17 C12 0.0 . . . . ?
C15 C22 C23 C28 -178.2(4) . . . . ?
C15 C22 C23 C24 4.1(7) . . . . ?
C16 O4 C18 C19 179.2(5) . . . . ?
C16 C15 C22 C23 91.2(5) . . . . ?
C17 C12 C13 O3 177.7(4) . . . . ?
C17 C12 C13 C14 0.0 . . . . ?
C18 O4 C16 C15 -174.4(4) . . . . ?
C18 O4 C16 C17 4.9(6) . . . . ?
C20 O3 C13 C12 -175.6(4) . . . . ?
C20 O3 C13 C14 2.0(6) . . . . ?
C22 C15 C16 O4 -4.2(4) . . . . ?
C22 C15 C16 C17 176.5(4) . . . . ?
C22 C23 C28 C27 -177.8(5) . . . . ?
C22 C23 C24 C25 177.7(5) . . . . ?
C23 C28 C27 C26 0.0 . . . . ?
C28 C23 C24 C25 0.0 . . . . ?
C28 C27 C26 C25 0.0 . . . . ?
C28 C27 C26 C29 179.0(5) . . . . ?
C27 C26 C25 C24 0.0 . . . . ?
C27 C26 C29 C34 -28.5(5) . . . . ?
C27 C26 C29 C30 155.2(3) . . . . ?
C26 C25 C24 C23 0.0 . . . . ?
C26 C29 C34 C33 -176.3(5) . . . . ?
C26 C29 C30 C31 176.3(5) . . . . ?
C25 C26 C29 C34 150.5(3) . . . . ?
C25 C26 C29 C30 -25.8(5) . . . . ?
C24 C23 C28 C27 0.0 . . . . ?
C29 C26 C25 C24 -179.0(5) . . . . ?
C29 C34 C33 C32 0.0 . . . . ?
C34 C29 C30 C31 0.0 . . . . ?
C34 C33 C32 C31 0.0 . . . . ?
C34 C33 C32 C35 176.9(5) . . . . ?
C33 C32 C31 C30 0.0 . . . . ?
C33 C32 C35 C40 34.6(5) . . . . ?
C33 C32 C35 C36 -140.2(3) . . . . ?
C32 C31 C30 C29 0.0 . . . . ?
C32 C35 C40 C39 -174.8(5) . . . . ?
C32 C35 C36 C37 174.7(5) . . . . ?
C31 C32 C35 C40 -148.5(3) . . . . ?
C31 C32 C35 C36 36.7(5) . . . . ?
C30 C29 C34 C33 0.0 . . . . ?
C35 C32 C31 C30 -176.8(5) . . . . ?
C35 C40 C39 C38 0.0 . . . . ?
C40 C35 C36 C37 0.0 . . . . ?
C40 C39 C38 C37 0.0 . . . . ?
C40 C39 C38 C41 173.8(5) . . . . ?
C39 C38 C37 C36 0.0 . . . . ?
C39 C38 C41 C4 156.3(19) . . . 2_676 ?
C38 C37 C36 C35 0.0 . . . . ?
C37 C38 C41 C4 -30(2) . . . 2_676 ?
C36 C35 C40 C39 0.0 . . . . ?
C41 C38 C37 C36 -173.6(5) . . . . ?
O5 C44 C49 C48 179.2(4) . . . . ?
O5 C44 C49 C82 0.3(4) . . . 2_576 ?
O5 C44 C45 C46 -179.1(4) . . . . ?
O6 C47 C46 C45 -178.1(4) . . . . ?
O6 C47 C46 C52 3.6(4) . . . . ?
O8 C57 C56 C55 -179.8(4) . . . . ?
O8 C57 C56 C63 0.2(4) . . . . ?
C43 O5 C44 C49 173.4(5) . . . . ?
C43 O5 C44 C45 -7.5(7) . . . . ?
C44 O5 C43 C42 -177.3(7) . . . . ?
C44 C49 C48 C47 0.0 . . . . ?
C49 C44 C45 C46 0.0 . . . . ?
C49 C48 C47 O6 178.0(4) . . . . ?
C49 C48 C47 C46 0.0 . . . . ?
C48 C47 C46 C45 0.0 . . . . ?
C48 C47 C46 C52 -178.3(4) . . . . ?
C47 O6 C50 C51 177.9(5) . . . . ?
C47 C46 C45 C44 0.0 . . . . ?
C47 C46 C52 C53 -95.8(5) . . . . ?
C46 C52 C53 C58 79.7(5) . . . . ?
C46 C52 C53 C54 -99.9(5) . . . . ?
C45 C44 C49 C48 0.0 . . . . ?
C45 C44 C49 C82 -178.9(4) . . . 2_576 ?
C45 C46 C52 C53 85.9(5) . . . . ?
C50 O6 C47 C48 1.6(6) . . . . ?
C50 O6 C47 C46 179.6(4) . . . . ?
C52 C46 C45 C44 178.3(4) . . . . ?
C52 C53 C58 C57 -179.5(4) . . . . ?
C52 C53 C54 O7 0.1(4) . . . . ?
C52 C53 C54 C55 179.5(4) . . . . ?
C53 C58 C57 O8 179.8(4) . . . . ?
C53 C58 C57 C56 0.0 . . . . ?
C58 C53 C54 O7 -179.4(4) . . . . ?
C58 C53 C54 C55 0.0 . . . . ?
C58 C57 C56 C55 0.0 . . . . ?
C58 C57 C56 C63 -180.0(4) . . . . ?
C57 O8 C59 C60 -178.8(5) . . . . ?
C57 C56 C55 C54 0.0 . . . . ?
C57 C56 C63 C64 -84.8(5) . . . . ?
C56 C55 C54 O7 179.3(4) . . . . ?
C56 C55 C54 C53 0.0 . . . . ?
C56 C63 C64 C69 25.9(7) . . . . ?
C56 C63 C64 C65 -153.5(4) . . . . ?
C55 C56 C63 C64 95.2(5) . . . . ?
C54 O7 C61 C62 -79.2(7) . . . . ?
C54 C53 C58 C57 0.0 . . . . ?
C59 O8 C57 C58 -5.8(6) . . . . ?
C59 O8 C57 C56 174.0(4) . . . . ?
C61 O7 C54 C53 179.3(4) . . . . ?
C61 O7 C54 C55 -0.1(6) . . . . ?
C63 C56 C55 C54 180.0(4) . . . . ?
C63 C64 C69 C68 -179.3(5) . . . . ?
C63 C64 C65 C66 179.4(5) . . . . ?
C64 C69 C68 C67 0.0 . . . . ?
C69 C64 C65 C66 0.0 . . . . ?
C69 C68 C67 C66 0.0 . . . . ?
C69 C68 C67 C70 178.1(4) . . . . ?
C68 C67 C66 C65 0.0 . . . . ?
C68 C67 C70 C75 35.7(5) . . . . ?
C68 C67 C70 C71 -149.9(3) . . . . ?
C67 C66 C65 C64 0.0 . . . . ?
C67 C70 C75 C74 174.3(4) . . . . ?
C67 C70 C71 C72 -174.5(4) . . . . ?
C66 C67 C70 C75 -146.2(3) . . . . ?
C66 C67 C70 C71 28.2(5) . . . . ?
C65 C64 C69 C68 0.0 . . . . ?
C70 C67 C66 C65 -178.2(4) . . . . ?
C70 C75 C74 C73 0.0 . . . . ?
C75 C70 C71 C72 0.0 . . . . ?
C75 C74 C73 C72 0.0 . . . . ?
C75 C74 C73 C76 -173.2(4) . . . . ?
C74 C73 C72 C71 0.0 . . . . ?
C74 C73 C76 C77 -35.5(4) . . . . ?
C74 C73 C76 C81 143.8(3) . . . . ?
C73 C72 C71 C70 0.0 . . . . ?
C73 C76 C77 C78 179.2(4) . . . . ?
C73 C76 C81 C80 -179.2(4) . . . . ?
C72 C73 C76 C77 151.3(3) . . . . ?
C72 C73 C76 C81 -29.5(4) . . . . ?
C71 C70 C75 C74 0.0 . . . . ?
C76 C73 C72 C71 173.3(4) . . . . ?
C76 C77 C78 C79 0.0 . . . . ?
C77 C76 C81 C80 0.0 . . . . ?
C77 C78 C79 C80 0.0 . . . . ?
C77 C78 C79 C82 -179.6(5) . . . . ?
C78 C79 C80 C81 0.0 . . . . ?
C78 C79 C82 C49 -20(2) . . . 2_576 ?
C79 C80 C81 C76 0.0 . . . . ?
C80 C79 C82 C49 160.0(19) . . . 2_576 ?
C81 C76 C77 C78 0.0 . . . . ?
C82 C49 C48 C47 178.9(4) 2_576 . . . ?
C82 C79 C80 C81 179.6(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 -0.442 -0.212 0.500 875.9 144.9 '2.5 C6H14O'
2 0.500 0.500 0.000 12.6 0.0 ?
