#------------------------------------------------------------------------------
#$Date: 2017-02-18 22:28:47 +0200 (Sat, 18 Feb 2017) $
#$Revision: 192271 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/96/7119677.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_7119677
loop_
_publ_author_name
'Devenderan Ramanathan'
'Kayambu Namitharan'
'Kasi Pitchumani'
_publ_section_title
;
 Copper(I)-Y zeolite catalyzed N-sulfonylketenimine mediated annulation of
 hydroxynaphthoquinones: syntheses of naphtho[2,1-b]furan-2,5-diones and
 benzo[de]chromene-2,6-diones
;
_journal_name_full               Chem.Commun.
_journal_page_first              8436
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C19 H12 O4'
_chemical_formula_weight         304.29
_chemical_name_common            3-(2-methoxyphenyl)benzo[de]chromene-2,6-dione
_chemical_name_systematic        3-(2-methoxyphenyl)benzo[de]chromene-2,6-dione
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-02-27 deposited with the CCDC.
2016-06-06 downloaded from the CCDC.
;
_cell_angle_alpha                100.217(2)
_cell_angle_beta                 105.699(2)
_cell_angle_gamma                108.9389(19)
_cell_formula_units_Z            4
_cell_length_a                   8.4472(4)
_cell_length_b                   12.7834(5)
_cell_length_c                   15.0002(6)
_cell_measurement_reflns_used    4755
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.33
_cell_measurement_theta_min      2.60
_cell_volume                     1411.00(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0273
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20230
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         1.474
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5(Bruker AXS.Inc)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_description       Square
_exptl_crystal_F_000             632
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.252
_refine_diff_density_min         -0.186
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       0.0039(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         4954
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0507
_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)+(0.0367P)²+1.4698P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1251
_refine_ls_wR_factor_ref         0.1376
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3545
_reflns_number_total             4954
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6cc03571j2.cif
_cod_data_source_block           5hc7
_cod_database_code               7119677
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.975
_shelx_estimated_absorpt_t_max   0.984
_solvent_exptl_crystal_recrystallization_method Acetonitrile
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.0945(4) 0.4818(2) 0.1400(2) 0.0419(7) Uani 1 1 d . . . . .
H1 H -0.2040 0.4703 0.1475 0.050 Uiso 1 1 calc R U . . .
C2 C -0.0321(4) 0.3943(2) 0.1349(2) 0.0455(7) Uani 1 1 d . . . . .
H2 H -0.1008 0.3228 0.1385 0.055 Uiso 1 1 calc R U . . .
C3 C 0.1319(4) 0.4121(2) 0.1245(2) 0.0452(7) Uani 1 1 d . . . . .
H3 H 0.1731 0.3529 0.1220 0.054 Uiso 1 1 calc R U . . .
C4 C 0.2347(4) 0.5174(2) 0.11785(18) 0.0353(6) Uani 1 1 d . . . . .
C5 C 0.4100(4) 0.5381(2) 0.1073(2) 0.0434(7) Uani 1 1 d . . . . .
C6 C 0.5013(4) 0.6490(2) 0.0935(2) 0.0462(7) Uani 1 1 d . . . . .
H6 H 0.6078 0.6623 0.0818 0.055 Uiso 1 1 calc R U . . .
C7 C 0.4382(4) 0.7321(2) 0.09688(19) 0.0393(6) Uani 1 1 d . . . . .
H7 H 0.5031 0.8016 0.0886 0.047 Uiso 1 1 calc R U . . .
C8 C 0.2720(3) 0.7177(2) 0.11298(17) 0.0315(6) Uani 1 1 d . . . . .
C9 C 0.2067(3) 0.8014(2) 0.11894(18) 0.0323(6) Uani 1 1 d . . . . .
C10 C 0.0368(4) 0.7799(2) 0.13519(19) 0.0372(6) Uani 1 1 d . . . . .
C11 C 0.0093(3) 0.5866(2) 0.13358(18) 0.0335(6) Uani 1 1 d . . . . .
C12 C 0.1724(3) 0.6070(2) 0.12181(17) 0.0308(6) Uani 1 1 d . . . . .
C13 C 0.2998(4) 0.9192(2) 0.11285(19) 0.0355(6) Uani 1 1 d . . . . .
C14 C 0.4561(4) 0.9971(2) 0.1858(2) 0.0449(7) Uani 1 1 d . . . . .
H14 H 0.5072 0.9741 0.2380 0.054 Uiso 1 1 calc R U . . .
C15 C 0.5375(4) 1.1083(3) 0.1825(2) 0.0561(8) Uani 1 1 d . . . . .
H15 H 0.6424 1.1600 0.2322 0.067 Uiso 1 1 calc R U . . .
C16 C 0.4622(5) 1.1421(3) 0.1052(3) 0.0602(9) Uani 1 1 d . . . . .
H16 H 0.5154 1.2176 0.1037 0.072 Uiso 1 1 calc R U . . .
C17 C 0.3096(4) 1.0661(3) 0.0304(2) 0.0548(8) Uani 1 1 d . . . . .
H17 H 0.2609 1.0895 -0.0221 0.066 Uiso 1 1 calc R U . . .
C18 C 0.2283(4) 0.9541(2) 0.0336(2) 0.0397(7) Uani 1 1 d . . . . .
C19 C 0.0155(5) 0.8930(3) -0.1268(2) 0.0583(9) Uani 1 1 d . . . . .
H19A H -0.0115 0.9606 -0.1171 0.088 Uiso 1 1 calc R U . . .
H19B H -0.0902 0.8277 -0.1696 0.088 Uiso 1 1 calc R U . . .
H19C H 0.1072 0.9050 -0.1547 0.088 Uiso 1 1 calc R U . . .
C20 C 0.3761(3) 0.5043(2) 0.37057(18) 0.0336(6) Uani 1 1 d . . . . .
C21 C 0.2655(4) 0.3989(2) 0.3731(2) 0.0407(7) Uani 1 1 d . . . . .
H21 H 0.1503 0.3863 0.3724 0.049 Uiso 1 1 calc R U . . .
C22 C 0.3297(4) 0.3127(2) 0.3766(2) 0.0470(7) Uani 1 1 d . . . . .
H22 H 0.2572 0.2415 0.3788 0.056 Uiso 1 1 calc R U . . .
C23 C 0.5003(4) 0.3307(2) 0.3769(2) 0.0459(7) Uani 1 1 d . . . . .
H23 H 0.5414 0.2716 0.3789 0.055 Uiso 1 1 calc R U . . .
C24 C 0.6096(4) 0.4360(2) 0.37410(19) 0.0381(6) Uani 1 1 d . . . . .
C25 C 0.7937(4) 0.4575(3) 0.3764(2) 0.0516(8) Uani 1 1 d . . . . .
C26 C 0.9038(4) 0.5756(3) 0.3811(2) 0.0541(8) Uani 1 1 d . . . . .
H26 H 1.0213 0.5924 0.3845 0.065 Uiso 1 1 calc R U . . .
C27 C 0.8430(4) 0.6593(2) 0.3809(2) 0.0442(7) Uani 1 1 d . . . . .
H27 H 0.9198 0.7325 0.3847 0.053 Uiso 1 1 calc R U . . .
C28 C 0.6608(3) 0.6405(2) 0.37481(18) 0.0325(6) Uani 1 1 d . . . . .
C29 C 0.5946(3) 0.7246(2) 0.37535(18) 0.0328(6) Uani 1 1 d . . . . .
C30 C 0.4066(3) 0.6963(2) 0.36520(19) 0.0355(6) Uani 1 1 d . . . . .
C31 C 0.5478(3) 0.5258(2) 0.37139(17) 0.0317(6) Uani 1 1 d . . . . .
C32 C 0.6997(3) 0.8469(2) 0.38449(18) 0.0335(6) Uani 1 1 d . . . . .
C33 C 0.7159(3) 0.9348(2) 0.46154(19) 0.0356(6) Uani 1 1 d . . . . .
C34 C 0.7984(4) 1.0497(2) 0.4670(2) 0.0450(7) Uani 1 1 d . . . . .
H34 H 0.8028 1.1076 0.5161 0.054 Uiso 1 1 calc R U . . .
C35 C 0.8744(4) 1.0782(3) 0.3992(2) 0.0533(8) Uani 1 1 d . . . . .
H35 H 0.9297 1.1555 0.4027 0.064 Uiso 1 1 calc R U . . .
C36 C 0.8688(4) 0.9933(3) 0.3266(2) 0.0513(8) Uani 1 1 d . . . . .
H36 H 0.9246 1.0131 0.2829 0.062 Uiso 1 1 calc R U . . .
C37 C 0.7801(4) 0.8782(2) 0.3187(2) 0.0432(7) Uani 1 1 d . . . . .
H37 H 0.7743 0.8210 0.2686 0.052 Uiso 1 1 calc R U . . .
C38 C 0.6729(5) 0.9823(3) 0.6119(2) 0.0555(8) Uani 1 1 d . . . . .
H38A H 0.7982 1.0293 0.6440 0.083 Uiso 1 1 calc R U . . .
H38B H 0.6276 0.9443 0.6549 0.083 Uiso 1 1 calc R U . . .
H38C H 0.6102 1.0302 0.5937 0.083 Uiso 1 1 calc R U . . .
O1 O -0.0566(2) 0.67191(15) 0.13930(14) 0.0407(5) Uani 1 1 d . . . . .
O2 O -0.0285(3) 0.84991(17) 0.14636(16) 0.0534(6) Uani 1 1 d . . . . .
O3 O 0.0761(3) 0.87169(16) -0.03611(14) 0.0517(6) Uani 1 1 d . . . . .
O4 O 0.4764(3) 0.46579(19) 0.11076(18) 0.0667(7) Uani 1 1 d . . . . .
O5 O 0.3080(2) 0.58812(15) 0.36736(14) 0.0406(5) Uani 1 1 d . . . . .
O6 O 0.3277(3) 0.75898(16) 0.35327(16) 0.0507(5) Uani 1 1 d . . . . .
O7 O 0.6475(3) 0.89809(15) 0.52775(14) 0.0453(5) Uani 1 1 d . . . . .
O8 O 0.8525(3) 0.3817(2) 0.3749(2) 0.0796(8) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C11 C1 C2 118.5(3) . .
C11 C1 H1 120.7 . .
C2 C1 H1 120.7 . .
C1 C2 C3 120.5(3) . .
C1 C2 H2 119.7 . .
C3 C2 H2 119.7 . .
C4 C3 C2 120.5(3) . .
C4 C3 H3 119.8 . .
C2 C3 H3 119.8 . .
C3 C4 C12 119.7(2) . .
C3 C4 C5 121.2(2) . .
C12 C4 C5 119.1(2) . .
O4 C5 C6 121.7(3) . .
O4 C5 C4 121.6(3) . .
C6 C5 C4 116.7(2) . .
C7 C6 C5 122.6(3) . .
C7 C6 H6 118.7 . .
C5 C6 H6 118.7 . .
C6 C7 C8 122.2(3) . .
C6 C7 H7 118.9 . .
C8 C7 H7 118.9 . .
C9 C8 C12 119.5(2) . .
C9 C8 C7 123.4(2) . .
C12 C8 C7 117.0(2) . .
C8 C9 C10 120.1(2) . .
C8 C9 C13 124.0(2) . .
C10 C9 C13 115.8(2) . .
O2 C10 O1 116.3(2) . .
O2 C10 C9 125.4(2) . .
O1 C10 C9 118.2(2) . .
O1 C11 C1 116.9(2) . .
O1 C11 C12 120.5(2) . .
C1 C11 C12 122.5(2) . .
C11 C12 C4 118.2(2) . .
C11 C12 C8 119.7(2) . .
C4 C12 C8 122.2(2) . .
C14 C13 C18 118.6(2) . .
C14 C13 C9 121.0(2) . .
C18 C13 C9 120.3(2) . .
C15 C14 C13 121.0(3) . .
C15 C14 H14 119.5 . .
C13 C14 H14 119.5 . .
C16 C15 C14 119.5(3) . .
C16 C15 H15 120.3 . .
C14 C15 H15 120.3 . .
C17 C16 C15 120.9(3) . .
C17 C16 H16 119.5 . .
C15 C16 H16 119.5 . .
C16 C17 C18 119.5(3) . .
C16 C17 H17 120.2 . .
C18 C17 H17 120.2 . .
O3 C18 C17 124.6(3) . .
O3 C18 C13 115.0(2) . .
C17 C18 C13 120.4(3) . .
O3 C19 H19A 109.5 . .
O3 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
O3 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
O5 C20 C31 120.8(2) . .
O5 C20 C21 117.0(2) . .
C31 C20 C21 122.2(2) . .
C22 C21 C20 118.6(3) . .
C22 C21 H21 120.7 . .
C20 C21 H21 120.7 . .
C21 C22 C23 120.9(3) . .
C21 C22 H22 119.5 . .
C23 C22 H22 119.5 . .
C24 C23 C22 120.2(3) . .
C24 C23 H23 119.9 . .
C22 C23 H23 119.9 . .
C23 C24 C31 120.0(3) . .
C23 C24 C25 120.9(3) . .
C31 C24 C25 119.1(2) . .
O8 C25 C26 121.5(3) . .
O8 C25 C24 122.1(3) . .
C26 C25 C24 116.4(2) . .
C27 C26 C25 123.0(3) . .
C27 C26 H26 118.5 . .
C25 C26 H26 118.5 . .
C26 C27 C28 122.3(3) . .
C26 C27 H27 118.9 . .
C28 C27 H27 118.9 . .
C29 C28 C31 119.4(2) . .
C29 C28 C27 123.8(2) . .
C31 C28 C27 116.7(2) . .
C28 C29 C30 119.9(2) . .
C28 C29 C32 124.6(2) . .
C30 C29 C32 115.5(2) . .
O6 C30 O5 116.0(2) . .
O6 C30 C29 125.9(2) . .
O5 C30 C29 118.2(2) . .
C20 C31 C24 118.1(2) . .
C20 C31 C28 119.4(2) . .
C24 C31 C28 122.4(2) . .
C37 C32 C33 118.4(2) . .
C37 C32 C29 122.6(2) . .
C33 C32 C29 119.0(2) . .
O7 C33 C34 124.3(2) . .
O7 C33 C32 115.3(2) . .
C34 C33 C32 120.4(3) . .
C33 C34 C35 119.7(3) . .
C33 C34 H34 120.1 . .
C35 C34 H34 120.1 . .
C36 C35 C34 120.5(3) . .
C36 C35 H35 119.7 . .
C34 C35 H35 119.7 . .
C35 C36 C37 119.8(3) . .
C35 C36 H36 120.1 . .
C37 C36 H36 120.1 . .
C36 C37 C32 121.0(3) . .
C36 C37 H37 119.5 . .
C32 C37 H37 119.5 . .
O7 C38 H38A 109.5 . .
O7 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
O7 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C10 O1 C11 121.8(2) . .
C18 O3 C19 118.0(2) . .
C20 O5 C30 121.9(2) . .
C33 O7 C38 118.3(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C11 1.379(4) .
C1 C2 1.382(4) .
C1 H1 0.9300 .
C2 C3 1.385(4) .
C2 H2 0.9300 .
C3 C4 1.382(4) .
C3 H3 0.9300 .
C4 C12 1.405(3) .
C4 C5 1.475(4) .
C5 O4 1.229(3) .
C5 C6 1.459(4) .
C6 C7 1.334(4) .
C6 H6 0.9300 .
C7 C8 1.447(4) .
C7 H7 0.9300 .
C8 C9 1.354(3) .
C8 C12 1.442(3) .
C9 C10 1.467(4) .
C9 C13 1.488(3) .
C10 O2 1.204(3) .
C10 O1 1.371(3) .
C11 O1 1.376(3) .
C11 C12 1.383(4) .
C13 C14 1.382(4) .
C13 C18 1.397(4) .
C14 C15 1.381(4) .
C14 H14 0.9300 .
C15 C16 1.376(5) .
C15 H15 0.9300 .
C16 C17 1.372(5) .
C16 H16 0.9300 .
C17 C18 1.389(4) .
C17 H17 0.9300 .
C18 O3 1.363(3) .
C19 O3 1.425(3) .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 O5 1.373(3) .
C20 C31 1.382(3) .
C20 C21 1.382(4) .
C21 C22 1.380(4) .
C21 H21 0.9300 .
C22 C23 1.382(4) .
C22 H22 0.9300 .
C23 C24 1.378(4) .
C23 H23 0.9300 .
C24 C31 1.410(3) .
C24 C25 1.478(4) .
C25 O8 1.223(3) .
C25 C26 1.471(4) .
C26 C27 1.329(4) .
C26 H26 0.9300 .
C27 C28 1.454(4) .
C27 H27 0.9300 .
C28 C29 1.362(3) .
C28 C31 1.450(3) .
C29 C30 1.468(4) .
C29 C32 1.487(3) .
C30 O6 1.205(3) .
C30 O5 1.374(3) .
C32 C37 1.385(4) .
C32 C33 1.404(4) .
C33 O7 1.357(3) .
C33 C34 1.382(4) .
C34 C35 1.383(4) .
C34 H34 0.9300 .
C35 C36 1.373(4) .
C35 H35 0.9300 .
C36 C37 1.384(4) .
C36 H36 0.9300 .
C37 H37 0.9300 .
C38 O7 1.421(3) .
C38 H38A 0.9600 .
C38 H38B 0.9600 .
C38 H38C 0.9600 .
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
C11 C1 C2 C3 0.6(4) . . . .
C1 C2 C3 C4 -0.8(4) . . . .
C2 C3 C4 C12 0.1(4) . . . .
C2 C3 C4 C5 179.7(3) . . . .
C3 C4 C5 O4 -5.1(4) . . . .
C12 C4 C5 O4 174.5(3) . . . .
C3 C4 C5 C6 175.5(3) . . . .
C12 C4 C5 C6 -5.0(4) . . . .
O4 C5 C6 C7 -174.7(3) . . . .
C4 C5 C6 C7 4.7(4) . . . .
C5 C6 C7 C8 -1.1(4) . . . .
C6 C7 C8 C9 178.5(3) . . . .
C6 C7 C8 C12 -2.2(4) . . . .
C12 C8 C9 C10 0.6(4) . . . .
C7 C8 C9 C10 179.9(2) . . . .
C12 C8 C9 C13 178.7(2) . . . .
C7 C8 C9 C13 -2.0(4) . . . .
C8 C9 C10 O2 176.1(3) . . . .
C13 C9 C10 O2 -2.2(4) . . . .
C8 C9 C10 O1 -3.1(4) . . . .
C13 C9 C10 O1 178.6(2) . . . .
C2 C1 C11 O1 -179.7(2) . . . .
C2 C1 C11 C12 0.4(4) . . . .
O1 C11 C12 C4 179.1(2) . . . .
C1 C11 C12 C4 -1.0(4) . . . .
O1 C11 C12 C8 -1.6(4) . . . .
C1 C11 C12 C8 178.3(2) . . . .
C3 C4 C12 C11 0.8(4) . . . .
C5 C4 C12 C11 -178.8(2) . . . .
C3 C4 C12 C8 -178.5(2) . . . .
C5 C4 C12 C8 1.9(4) . . . .
C9 C8 C12 C11 1.8(4) . . . .
C7 C8 C12 C11 -177.6(2) . . . .
C9 C8 C12 C4 -178.9(2) . . . .
C7 C8 C12 C4 1.7(4) . . . .
C8 C9 C13 C14 -68.9(3) . . . .
C10 C9 C13 C14 109.3(3) . . . .
C8 C9 C13 C18 112.4(3) . . . .
C10 C9 C13 C18 -69.4(3) . . . .
C18 C13 C14 C15 2.1(4) . . . .
C9 C13 C14 C15 -176.7(3) . . . .
C13 C14 C15 C16 -0.2(5) . . . .
C14 C15 C16 C17 -1.5(5) . . . .
C15 C16 C17 C18 1.1(5) . . . .
C16 C17 C18 O3 179.5(3) . . . .
C16 C17 C18 C13 0.8(5) . . . .
C14 C13 C18 O3 178.8(2) . . . .
C9 C13 C18 O3 -2.5(4) . . . .
C14 C13 C18 C17 -2.4(4) . . . .
C9 C13 C18 C17 176.4(3) . . . .
O5 C20 C21 C22 -179.8(2) . . . .
C31 C20 C21 C22 0.1(4) . . . .
C20 C21 C22 C23 -0.5(4) . . . .
C21 C22 C23 C24 0.3(5) . . . .
C22 C23 C24 C31 0.3(4) . . . .
C22 C23 C24 C25 178.7(3) . . . .
C23 C24 C25 O8 4.6(5) . . . .
C31 C24 C25 O8 -177.0(3) . . . .
C23 C24 C25 C26 -175.2(3) . . . .
C31 C24 C25 C26 3.2(4) . . . .
O8 C25 C26 C27 178.5(3) . . . .
C24 C25 C26 C27 -1.7(5) . . . .
C25 C26 C27 C28 -0.7(5) . . . .
C26 C27 C28 C29 179.3(3) . . . .
C26 C27 C28 C31 1.5(4) . . . .
C31 C28 C29 C30 -4.5(4) . . . .
C27 C28 C29 C30 177.7(2) . . . .
C31 C28 C29 C32 176.3(2) . . . .
C27 C28 C29 C32 -1.5(4) . . . .
C28 C29 C30 O6 -170.7(3) . . . .
C32 C29 C30 O6 8.5(4) . . . .
C28 C29 C30 O5 7.9(4) . . . .
C32 C29 C30 O5 -172.8(2) . . . .
O5 C20 C31 C24 -179.6(2) . . . .
C21 C20 C31 C24 0.5(4) . . . .
O5 C20 C31 C28 3.8(4) . . . .
C21 C20 C31 C28 -176.1(2) . . . .
C23 C24 C31 C20 -0.7(4) . . . .
C25 C24 C31 C20 -179.1(2) . . . .
C23 C24 C31 C28 175.9(3) . . . .
C25 C24 C31 C28 -2.6(4) . . . .
C29 C28 C31 C20 -1.2(4) . . . .
C27 C28 C31 C20 176.7(2) . . . .
C29 C28 C31 C24 -177.7(2) . . . .
C27 C28 C31 C24 0.2(4) . . . .
C28 C29 C32 C37 59.6(4) . . . .
C30 C29 C32 C37 -119.6(3) . . . .
C28 C29 C32 C33 -121.7(3) . . . .
C30 C29 C32 C33 59.1(3) . . . .
C37 C32 C33 O7 -174.6(2) . . . .
C29 C32 C33 O7 6.7(4) . . . .
C37 C32 C33 C34 4.8(4) . . . .
C29 C32 C33 C34 -174.0(2) . . . .
O7 C33 C34 C35 175.7(3) . . . .
C32 C33 C34 C35 -3.6(4) . . . .
C33 C34 C35 C36 -0.2(5) . . . .
C34 C35 C36 C37 2.7(5) . . . .
C35 C36 C37 C32 -1.5(4) . . . .
C33 C32 C37 C36 -2.2(4) . . . .
C29 C32 C37 C36 176.5(3) . . . .
O2 C10 O1 C11 -175.9(2) . . . .
C9 C10 O1 C11 3.4(4) . . . .
C1 C11 O1 C10 179.0(2) . . . .
C12 C11 O1 C10 -1.1(4) . . . .
C17 C18 O3 C19 13.2(4) . . . .
C13 C18 O3 C19 -168.0(2) . . . .
C31 C20 O5 C30 -0.2(4) . . . .
C21 C20 O5 C30 179.7(2) . . . .
O6 C30 O5 C20 173.3(2) . . . .
C29 C30 O5 C20 -5.5(3) . . . .
C34 C33 O7 C38 -4.7(4) . . . .
C32 C33 O7 C38 174.6(2) . . . .
