#------------------------------------------------------------------------------
#$Date: 2023-04-04 04:25:23 +0300 (Tue, 04 Apr 2023) $
#$Revision: 282234 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/65/7246557.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_7246557
loop_
_publ_author_name
'Tseng, Hsuan-Jung'
'Kuo, Liang-Mou'
'Tsai, Yu-Chi'
'Hu, Hao-Chun'
'Chen, Po-Jen'
'Chien, Su-Ying'
'Sheu, Jyh-Horng'
'Sung, Ping-Jyun'
_publ_section_title
;
 Sinulariaone A: a novel diterpenoid with a 13-membered carbocyclic
 skeleton from an octocoral Sinularia species
;
_journal_issue                   15
_journal_name_full               'RSC Advances'
_journal_page_first              10408
_journal_page_last               10413
_journal_paper_doi               10.1039/D3RA01589K
_journal_volume                  13
_journal_year                    2023
_chemical_formula_sum            'C20 H35 Cl O4'
_chemical_formula_weight         374.93
_chemical_name_systematic        'Chlorofurancembranoid B'
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2022-09-22 deposited with the CCDC.	2023-03-27 downloaded from the CCDC.
;
_cell_angle_alpha                97.3100(13)
_cell_angle_beta                 99.4725(13)
_cell_angle_gamma                107.4541(12)
_cell_formula_units_Z            2
_cell_length_a                   10.1046(4)
_cell_length_b                   10.4180(3)
_cell_length_c                   10.9661(4)
_cell_measurement_reflns_used    9921
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      29.08
_cell_measurement_theta_min      2.46
_cell_volume                     1066.93(7)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.16'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_molecular_graphics    'Bruker APEX4'
_computing_publication_material  'Bruker APEX4'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_unetI/netI     0.0508
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            38323
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.998
_diffrn_reflns_theta_min         1.917
_exptl_absorpt_coefficient_mu    0.199
_exptl_absorpt_correction_T_max  0.9602
_exptl_absorpt_correction_T_min  0.9137
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015). 
"Comparison of silver and molybdenum microfocus X-ray sources for 
single-crystal structure determination" 
J. Appl. Cryst. 48, 3-10. 
doi:10.1107/S1600576714022985 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_description       lath
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.388
_exptl_crystal_size_mid          0.145
_exptl_crystal_size_min          0.028
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details
; 
 Flack x determined using 3412 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_extinction_coef       0.052(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         12414
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0946
_refine_ls_R_factor_gt           0.0561
_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)+(0.0461P)²+0.5664P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1188
_refine_ls_wR_factor_ref         0.1511
_reflns_Friedel_coverage         0.994
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                8865
_reflns_number_total             12414
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ra01589k2.cif
_cod_data_source_block           ic21663
_cod_database_code               7246557
_shelx_shelxl_version_number     2019/1
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.927
_shelx_estimated_absorpt_t_max   0.994
loop_
_space_group_symop_operation_xyz
'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
Cl1 Cl 1.15071(13) 0.16896(13) 0.82375(13) 0.0615(4) Uani 1 1 d . . . . .
O1 O 0.8346(3) 0.5980(3) 0.5570(3) 0.0470(7) Uani 1 1 d . . . . .
H1 H 0.749925 0.583111 0.520999 0.070 Uiso 1 1 calc R U . . .
O2 O 1.0534(3) 0.5169(4) 0.5638(3) 0.0508(8) Uani 1 1 d . . . . .
H2 H 1.009363 0.550108 0.511564 0.076 Uiso 1 1 calc R U . . .
O3 O 0.7659(3) 0.0151(3) 0.5912(3) 0.0382(6) Uani 1 1 d . . . . .
O4 O 0.4954(3) 0.0373(3) 0.5168(3) 0.0466(7) Uani 1 1 d . . . . .
H4 H 0.560345 0.045782 0.476403 0.070 Uiso 1 1 calc R U . . .
C1 C 0.6452(4) 0.4343(4) 0.7611(4) 0.0362(8) Uani 1 1 d . . . . .
C2 C 0.7664(4) 0.5189(4) 0.7424(4) 0.0385(8) Uani 1 1 d . . . . .
H2A H 0.810783 0.600760 0.803375 0.046 Uiso 1 1 calc R U . . .
C3 C 0.8401(4) 0.4998(4) 0.6371(4) 0.0369(8) Uani 1 1 d . . . . .
H3 H 0.792158 0.405378 0.586183 0.044 Uiso 1 1 calc R U . . .
C4 C 1.0010(4) 0.5234(4) 0.6779(4) 0.0381(9) Uani 1 1 d . . . . .
C5 C 1.0303(4) 0.4108(4) 0.7430(4) 0.0382(8) Uani 1 1 d . . . . .
H5A H 1.132037 0.442505 0.784946 0.046 Uiso 1 1 calc R U . . .
H5B H 0.974709 0.398301 0.809523 0.046 Uiso 1 1 calc R U . . .
C6 C 0.9962(4) 0.2722(4) 0.6592(4) 0.0385(9) Uani 1 1 d . . . . .
H6A H 1.073813 0.274228 0.614185 0.046 Uiso 1 1 calc R U . . .
H6B H 0.907719 0.253559 0.595547 0.046 Uiso 1 1 calc R U . . .
C7 C 0.9778(4) 0.1577(4) 0.7346(4) 0.0393(9) Uani 1 1 d . . . . .
H7 H 0.920783 0.175442 0.797225 0.047 Uiso 1 1 calc R U . . .
C8 C 0.9003(5) 0.0113(4) 0.6602(4) 0.0403(9) Uani 1 1 d . . . . .
C9 C 0.8556(5) -0.0881(5) 0.7488(5) 0.0489(11) Uani 1 1 d . . . . .
H9A H 0.837648 -0.183766 0.707688 0.059 Uiso 1 1 calc R U . . .
H9B H 0.929270 -0.065284 0.827106 0.059 Uiso 1 1 calc R U . . .
C10 C 0.7194(5) -0.0673(4) 0.7759(4) 0.0448(10) Uani 1 1 d . . . . .
H10A H 0.658889 -0.148544 0.801909 0.054 Uiso 1 1 calc R U . . .
H10B H 0.740044 0.014529 0.841833 0.054 Uiso 1 1 calc R U . . .
C11 C 0.6501(5) -0.0475(4) 0.6487(4) 0.0397(9) Uani 1 1 d . . . . .
H11 H 0.595484 -0.140170 0.596462 0.048 Uiso 1 1 calc R U . . .
C12 C 0.5512(4) 0.0384(4) 0.6460(4) 0.0373(8) Uani 1 1 d . . . . .
C13 C 0.6296(4) 0.1864(4) 0.7176(4) 0.0378(8) Uani 1 1 d . . . . .
H13A H 0.633544 0.187490 0.808548 0.045 Uiso 1 1 calc R U . . .
H13B H 0.728573 0.213346 0.705671 0.045 Uiso 1 1 calc R U . . .
C14 C 0.5649(4) 0.2951(4) 0.6793(4) 0.0361(8) Uani 1 1 d . . . . .
H14A H 0.567268 0.300601 0.590183 0.043 Uiso 1 1 calc R U . . .
H14B H 0.464422 0.267546 0.686943 0.043 Uiso 1 1 calc R U . . .
C15 C 0.5833(4) 0.4802(4) 0.8697(4) 0.0412(9) Uani 1 1 d . . . . .
H15 H 0.659049 0.560351 0.926655 0.049 Uiso 1 1 calc R U . . .
C16 C 0.4590(5) 0.5283(5) 0.8210(5) 0.0526(11) Uani 1 1 d . . . . .
H16A H 0.492653 0.606608 0.779976 0.079 Uiso 1 1 calc R U . . .
H16B H 0.419117 0.555754 0.891653 0.079 Uiso 1 1 calc R U . . .
H16C H 0.385719 0.453449 0.760197 0.079 Uiso 1 1 calc R U . . .
C17 C 0.5358(5) 0.3704(5) 0.9477(4) 0.0501(11) Uani 1 1 d . . . . .
H17A H 0.456791 0.293067 0.895651 0.075 Uiso 1 1 calc R U . . .
H17B H 0.504924 0.408892 1.019923 0.075 Uiso 1 1 calc R U . . .
H17C H 0.615277 0.338859 0.977787 0.075 Uiso 1 1 calc R U . . .
C18 C 1.0809(5) 0.6627(5) 0.7620(6) 0.0557(13) Uani 1 1 d . . . . .
H18A H 1.183364 0.680275 0.772482 0.084 Uiso 1 1 calc R U . . .
H18B H 1.055348 0.663348 0.844415 0.084 Uiso 1 1 calc R U . . .
H18C H 1.055362 0.734043 0.723118 0.084 Uiso 1 1 calc R U . . .
C19 C 0.9784(6) -0.0345(5) 0.5653(5) 0.0542(12) Uani 1 1 d . . . . .
H19A H 0.920301 -0.125236 0.516443 0.081 Uiso 1 1 calc R U . . .
H19B H 1.068965 -0.038829 0.609660 0.081 Uiso 1 1 calc R U . . .
H19C H 0.996381 0.031169 0.508423 0.081 Uiso 1 1 calc R U . . .
C20 C 0.4219(5) -0.0307(5) 0.6966(5) 0.0498(11) Uani 1 1 d . . . . .
H20A H 0.353434 0.018641 0.684300 0.075 Uiso 1 1 calc R U . . .
H20B H 0.451119 -0.029534 0.786618 0.075 Uiso 1 1 calc R U . . .
H20C H 0.377691 -0.125647 0.651591 0.075 Uiso 1 1 calc R U . . .
Cl2 Cl 0.72895(13) 0.80729(13) 0.11155(12) 0.0599(3) Uani 1 1 d . . . . .
O5 O 0.3174(4) 0.5509(5) 0.5239(3) 0.0670(11) Uani 1 1 d . . . . .
H5 H 0.241569 0.556370 0.542369 0.100 Uiso 1 1 calc R U . . .
O6 O 0.5705(3) 0.6116(3) 0.4872(3) 0.0426(7) Uani 1 1 d . . . . .
H6 H 0.536730 0.588404 0.549199 0.064 Uiso 1 1 calc R U . . .
O7 O 0.5126(3) 1.0253(3) 0.2677(3) 0.0420(7) Uani 1 1 d . . . . .
O8 O 0.2575(4) 1.0352(3) 0.3401(3) 0.0493(8) Uani 1 1 d . . . . .
H8 H 0.326723 1.029321 0.390526 0.074 Uiso 1 1 calc R U . . .
C21 C 0.1100(4) 0.5956(4) 0.2587(4) 0.0395(9) Uani 1 1 d . . . . .
C22 C 0.1967(4) 0.5328(4) 0.3104(4) 0.0418(9) Uani 1 1 d . . . . .
H22 H 0.169578 0.436760 0.281840 0.050 Uiso 1 1 calc R U . . .
C23 C 0.3314(4) 0.5965(5) 0.4080(4) 0.0397(9) Uani 1 1 d . . . . .
H23 H 0.355057 0.698355 0.422640 0.048 Uiso 1 1 calc R U . . .
C24 C 0.4600(4) 0.5599(4) 0.3741(4) 0.0366(8) Uani 1 1 d . . . . .
C25 C 0.5149(4) 0.6290(4) 0.2702(4) 0.0391(9) Uani 1 1 d . . . . .
H25A H 0.434362 0.606847 0.197353 0.047 Uiso 1 1 calc R U . . .
H25B H 0.584473 0.588057 0.243012 0.047 Uiso 1 1 calc R U . . .
C26 C 0.5852(5) 0.7842(4) 0.3018(4) 0.0375(8) Uani 1 1 d . . . . .
H26A H 0.530317 0.824958 0.352542 0.045 Uiso 1 1 calc R U . . .
H26B H 0.682228 0.806791 0.353114 0.045 Uiso 1 1 calc R U . . .
C27 C 0.5935(5) 0.8462(4) 0.1841(4) 0.0390(8) Uani 1 1 d . . . . .
H27 H 0.500462 0.799847 0.123367 0.047 Uiso 1 1 calc R U . . .
C28 C 0.6193(5) 1.0020(4) 0.2017(4) 0.0417(9) Uani 1 1 d . . . . .
C29 C 0.5821(6) 1.0443(5) 0.0756(5) 0.0542(12) Uani 1 1 d . . . . .
H29A H 0.609027 0.991358 0.007965 0.065 Uiso 1 1 calc R U . . .
H29B H 0.630549 1.143254 0.080381 0.065 Uiso 1 1 calc R U . . .
C30 C 0.4213(6) 1.0110(5) 0.0527(4) 0.0524(11) Uani 1 1 d . . . . .
H30A H 0.388726 1.066437 -0.004996 0.063 Uiso 1 1 calc R U . . .
H30B H 0.371196 0.912633 0.017467 0.063 Uiso 1 1 calc R U . . .
C31 C 0.3984(5) 1.0490(4) 0.1832(4) 0.0442(10) Uani 1 1 d . . . . .
H31 H 0.413459 1.149549 0.199439 0.053 Uiso 1 1 calc R U . . .
C32 C 0.2573(5) 0.9760(4) 0.2158(4) 0.0429(9) Uani 1 1 d . . . . .
C33 C 0.2302(5) 0.8203(4) 0.2020(4) 0.0442(10) Uani 1 1 d . . . . .
H33A H 0.182809 0.776449 0.113701 0.053 Uiso 1 1 calc R U . . .
H33B H 0.323043 0.805054 0.218909 0.053 Uiso 1 1 calc R U . . .
C34 C 0.1398(4) 0.7488(4) 0.2884(4) 0.0413(9) Uani 1 1 d . . . . .
H34A H 0.190374 0.784783 0.377237 0.050 Uiso 1 1 calc R U . . .
H34B H 0.048921 0.768291 0.276945 0.050 Uiso 1 1 calc R U . . .
C35 C -0.0296(5) 0.5160(5) 0.1657(5) 0.0488(10) Uani 1 1 d . . . . .
H35 H -0.045153 0.573996 0.102360 0.059 Uiso 1 1 calc R U . . .
C36 C -0.0343(6) 0.3789(6) 0.0944(5) 0.0639(14) Uani 1 1 d . . . . .
H36A H 0.048193 0.392119 0.055361 0.096 Uiso 1 1 calc R U . . .
H36B H -0.121631 0.340693 0.028988 0.096 Uiso 1 1 calc R U . . .
H36C H -0.032371 0.315491 0.153002 0.096 Uiso 1 1 calc R U . . .
C37 C -0.1504(5) 0.4959(6) 0.2369(5) 0.0606(14) Uani 1 1 d . . . . .
H37A H -0.140295 0.435864 0.297234 0.091 Uiso 1 1 calc R U . . .
H37B H -0.241773 0.454094 0.177015 0.091 Uiso 1 1 calc R U . . .
H37C H -0.146360 0.584893 0.282107 0.091 Uiso 1 1 calc R U . . .
C38 C 0.4275(6) 0.4059(5) 0.3391(5) 0.0560(12) Uani 1 1 d . . . . .
H38A H 0.515832 0.386184 0.335601 0.084 Uiso 1 1 calc R U . . .
H38B H 0.362293 0.371331 0.256591 0.084 Uiso 1 1 calc R U . . .
H38C H 0.383320 0.361093 0.402479 0.084 Uiso 1 1 calc R U . . .
C39 C 0.7627(5) 1.0874(5) 0.2825(5) 0.0532(11) Uani 1 1 d . . . . .
H39A H 0.768238 1.183797 0.297964 0.080 Uiso 1 1 calc R U . . .
H39B H 0.837448 1.077598 0.239083 0.080 Uiso 1 1 calc R U . . .
H39C H 0.775342 1.056190 0.362910 0.080 Uiso 1 1 calc R U . . .
C40 C 0.1372(6) 1.0046(6) 0.1313(6) 0.0634(14) Uani 1 1 d . . . . .
H40A H 0.047539 0.963949 0.156584 0.095 Uiso 1 1 calc R U . . .
H40B H 0.129558 0.964546 0.043526 0.095 Uiso 1 1 calc R U . . .
H40C H 0.157661 1.103823 0.139586 0.095 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'
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
C11 O3 C8 111.3(3) . . ?
C2 C1 C14 123.7(4) . . ?
C2 C1 C15 118.7(4) . . ?
C14 C1 C15 117.6(3) . . ?
C1 C2 C3 127.8(4) . . ?
O1 C3 C2 110.8(3) . . ?
O1 C3 C4 103.5(3) . . ?
C2 C3 C4 115.3(4) . . ?
O2 C4 C18 109.0(4) . . ?
O2 C4 C5 107.2(3) . . ?
C18 C4 C5 109.7(4) . . ?
O2 C4 C3 106.1(3) . . ?
C18 C4 C3 112.3(3) . . ?
C5 C4 C3 112.3(3) . . ?
C6 C5 C4 116.2(4) . . ?
C5 C6 C7 111.7(3) . . ?
C6 C7 C8 116.5(3) . . ?
C6 C7 Cl1 109.1(3) . . ?
C8 C7 Cl1 110.0(3) . . ?
O3 C8 C19 108.0(4) . . ?
O3 C8 C9 103.6(3) . . ?
C19 C8 C9 114.9(4) . . ?
O3 C8 C7 105.2(3) . . ?
C19 C8 C7 113.4(4) . . ?
C9 C8 C7 110.8(4) . . ?
C10 C9 C8 103.4(3) . . ?
C11 C10 C9 101.7(4) . . ?
O3 C11 C10 105.5(3) . . ?
O3 C11 C12 108.8(3) . . ?
C10 C11 C12 118.3(3) . . ?
O4 C12 C20 104.6(3) . . ?
O4 C12 C11 107.8(3) . . ?
C20 C12 C11 110.1(4) . . ?
O4 C12 C13 110.6(3) . . ?
C20 C12 C13 111.9(3) . . ?
C11 C12 C13 111.5(3) . . ?
C14 C13 C12 116.0(3) . . ?
C1 C14 C13 111.3(3) . . ?
C1 C15 C17 113.6(4) . . ?
C1 C15 C16 110.4(4) . . ?
C17 C15 C16 109.6(4) . . ?
C28 O7 C31 111.4(3) . . ?
C22 C21 C34 123.5(4) . . ?
C22 C21 C35 121.9(4) . . ?
C34 C21 C35 114.6(4) . . ?
C21 C22 C23 127.5(4) . . ?
O5 C23 C22 111.2(3) . . ?
O5 C23 C24 104.3(3) . . ?
C22 C23 C24 114.3(4) . . ?
O6 C24 C25 108.0(3) . . ?
O6 C24 C38 108.6(3) . . ?
C25 C24 C38 109.9(4) . . ?
O6 C24 C23 105.3(3) . . ?
C25 C24 C23 112.8(3) . . ?
C38 C24 C23 112.0(4) . . ?
C24 C25 C26 116.8(3) . . ?
C27 C26 C25 111.8(3) . . ?
C26 C27 C28 116.1(3) . . ?
C26 C27 Cl2 109.6(3) . . ?
C28 C27 Cl2 109.3(3) . . ?
O7 C28 C39 107.1(4) . . ?
O7 C28 C29 103.5(4) . . ?
C39 C28 C29 115.1(4) . . ?
O7 C28 C27 105.6(3) . . ?
C39 C28 C27 113.5(4) . . ?
C29 C28 C27 111.0(4) . . ?
C28 C29 C30 103.6(4) . . ?
C31 C30 C29 102.5(4) . . ?
O7 C31 C30 105.0(4) . . ?
O7 C31 C32 108.8(3) . . ?
C30 C31 C32 119.3(4) . . ?
O8 C32 C31 108.9(4) . . ?
O8 C32 C40 105.0(4) . . ?
C31 C32 C40 109.4(4) . . ?
O8 C32 C33 111.3(4) . . ?
C31 C32 C33 111.3(4) . . ?
C40 C32 C33 110.7(4) . . ?
C34 C33 C32 115.4(4) . . ?
C21 C34 C33 110.5(4) . . ?
C36 C35 C21 114.8(4) . . ?
C36 C35 C37 110.3(4) . . ?
C21 C35 C37 108.5(4) . . ?
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
Cl1 C7 1.818(4) . ?
O1 C3 1.438(5) . ?
O2 C4 1.437(5) . ?
O3 C11 1.443(5) . ?
O3 C8 1.456(5) . ?
O4 C12 1.433(5) . ?
C1 C2 1.341(6) . ?
C1 C14 1.513(6) . ?
C1 C15 1.522(6) . ?
C2 C3 1.497(6) . ?
C3 C4 1.548(5) . ?
C4 C18 1.523(7) . ?
C4 C5 1.525(5) . ?
C5 C6 1.519(6) . ?
C6 C7 1.519(5) . ?
C7 C8 1.537(6) . ?
C8 C19 1.518(6) . ?
C8 C9 1.529(6) . ?
C9 C10 1.526(7) . ?
C10 C11 1.521(6) . ?
C11 C12 1.529(6) . ?
C12 C20 1.520(6) . ?
C12 C13 1.542(6) . ?
C13 C14 1.536(5) . ?
C15 C17 1.525(6) . ?
C15 C16 1.529(6) . ?
Cl2 C27 1.811(4) . ?
O5 C23 1.427(5) . ?
O6 C24 1.445(5) . ?
O7 C28 1.455(5) . ?
O7 C31 1.458(5) . ?
O8 C32 1.423(5) . ?
C21 C22 1.338(6) . ?
C21 C34 1.514(6) . ?
C21 C35 1.526(6) . ?
C22 C23 1.495(6) . ?
C23 C24 1.547(6) . ?
C24 C25 1.517(6) . ?
C24 C38 1.521(6) . ?
C25 C26 1.526(5) . ?
C26 C27 1.519(6) . ?
C27 C28 1.545(6) . ?
C28 C39 1.510(7) . ?
C28 C29 1.526(6) . ?
C29 C30 1.527(8) . ?
C30 C31 1.509(6) . ?
C31 C32 1.525(7) . ?
C32 C40 1.528(7) . ?
C32 C33 1.544(6) . ?
C33 C34 1.530(6) . ?
C35 C36 1.523(7) . ?
C35 C37 1.531(7) . ?
