#------------------------------------------------------------------------------
#$Date: 2019-11-17 12:37:46 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229915 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/72/7047268.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_7047268
loop_
_publ_author_name
'Li, Lei'
'Zhu, Shuang'
'Hao, Rui'
'Wang, Jia-Jun'
'Yang, En-Cui'
'Zhao, Xiao-Jun'
_publ_section_title
;
 Amino group promoted photocatalytic hydrogen evolution activity observed
 in two copper(ii)-based layered complexes.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12726
_journal_page_last               12733
_journal_paper_doi               10.1039/c8dt02803f
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C50 H34 Cu N6 O6'
_chemical_formula_sum            'C50 H34 Cu N6 O6'
_chemical_formula_weight         878.37
_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_date             2016-11-07
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2018-02-03 deposited with the CCDC.
2018-08-15 downloaded from the CCDC.
;
_cell_angle_alpha                82.556(5)
_cell_angle_beta                 89.225(5)
_cell_angle_gamma                73.069(6)
_cell_formula_units_Z            1
_cell_length_a                   7.0631(4)
_cell_length_b                   10.9098(7)
_cell_length_c                   13.8073(8)
_cell_measurement_reflns_used    2377
_cell_measurement_temperature    118.6(3)
_cell_measurement_theta_max      28.2280
_cell_measurement_theta_min      4.0510
_cell_volume                     1008.93(11)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      118.6(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2740
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -60.00  33.00   1.00   12.41    --   11.08 -57.00  90.00   93
  2  ω    -19.00  71.00   1.00   12.41    --   11.08  77.00   0.00   90
  3  ω    -17.00  79.00   1.00   12.41    --   11.08  57.00-120.00   96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0959201000
_diffrn_orient_matrix_UB_12      0.0366940000
_diffrn_orient_matrix_UB_13      0.0120372000
_diffrn_orient_matrix_UB_21      0.0237104000
_diffrn_orient_matrix_UB_22      0.0578931000
_diffrn_orient_matrix_UB_23      -0.0167361000
_diffrn_orient_matrix_UB_31      -0.0355492000
_diffrn_orient_matrix_UB_32      -0.0012757000
_diffrn_orient_matrix_UB_33      -0.0475480000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_unetI/netI     0.0839
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6646
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         3.329
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.603
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84024
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_description       block
_exptl_crystal_F_000             453
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         3554
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0481
_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)+(0.0365P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0989
_refine_ls_wR_factor_ref         0.1064
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2894
_reflns_number_total             3554
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt02803f2.cif
_cod_data_source_block           a161107e
_cod_depositor_comments
'Adding full bibliography for 7047267--7047268.cif.'
_cod_database_code               7047268
_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.
;
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13),
 C14(H14), C15(H15), C17(H17), C18(H18), C20(H20), C21(H21), C24(H24), C25(H25)
2.b Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_shelx_shelxl_version_number     2014/7
_olex2_date_sample_data_collection 2016-11-07
_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 1.264
_oxdiff_exptl_absorpt_empirical_full_min 0.795
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
Cu1 Cu 0.5000 1.0000 0.0000 0.01425(17) Uani 1 2 d S T P
O1 O 0.6715(3) 0.83108(19) -0.02372(13) 0.0178(5) Uani 1 1 d . . .
O2 O 0.9038(3) 0.8120(2) 0.09079(15) 0.0272(5) Uani 1 1 d . . .
O3 O 0.2048(3) 0.9383(2) 0.93108(13) 0.0214(5) Uani 1 1 d . . .
H3 H 0.1528 1.0167 0.9220 0.032 Uiso 1 1 calc GR . .
N1 N 0.2845(3) 0.6194(2) 0.40128(15) 0.0129(5) Uani 1 1 d . . .
N2 N 0.4249(3) 0.9224(2) 0.12802(15) 0.0136(5) Uani 1 1 d . . .
N3 N 0.2470(3) 0.1623(2) 0.45785(17) 0.0191(6) Uani 1 1 d . . .
C1 C 0.2411(4) 0.7259(3) 0.57750(19) 0.0120(6) Uani 1 1 d . . .
C2 C 0.2701(4) 0.7971(3) 0.48935(18) 0.0123(6) Uani 1 1 d . . .
H2 H 0.2737 0.8818 0.4881 0.015 Uiso 1 1 calc R . .
C3 C 0.2933(4) 0.7398(3) 0.40388(19) 0.0123(6) Uani 1 1 d . . .
C4 C 0.2546(3) 0.5502(3) 0.48550(18) 0.0113(6) Uani 1 1 d . . .
C5 C 0.2343(4) 0.6011(3) 0.57342(19) 0.0130(6) Uani 1 1 d . . .
H5 H 0.2159 0.5507 0.6304 0.016 Uiso 1 1 calc R . .
C6 C 0.3371(4) 0.8062(3) 0.30922(19) 0.0122(6) Uani 1 1 d . . .
C7 C 0.3659(4) 0.9279(3) 0.29902(19) 0.0146(7) Uani 1 1 d . . .
H7 H 0.3573 0.9723 0.3528 0.018 Uiso 1 1 calc R . .
C8 C 0.4075(4) 0.9824(3) 0.20803(19) 0.0138(6) Uani 1 1 d . . .
H8 H 0.4242 1.0645 0.2021 0.017 Uiso 1 1 calc R . .
C9 C 0.3939(4) 0.8059(3) 0.13800(19) 0.0182(7) Uani 1 1 d . . .
H9 H 0.4019 0.7639 0.0829 0.022 Uiso 1 1 calc R . .
C10 C 0.3512(4) 0.7458(3) 0.22515(19) 0.0177(7) Uani 1 1 d . . .
H10 H 0.3316 0.6647 0.2284 0.021 Uiso 1 1 calc R . .
C11 C 0.2469(4) 0.4178(3) 0.47686(19) 0.0126(6) Uani 1 1 d . . .
C12 C 0.2298(4) 0.3305(3) 0.5573(2) 0.0157(7) Uani 1 1 d . . .
H12 H 0.2171 0.3554 0.6196 0.019 Uiso 1 1 calc R . .
C13 C 0.2317(4) 0.2067(3) 0.5442(2) 0.0192(7) Uani 1 1 d . . .
H13 H 0.2216 0.1503 0.5993 0.023 Uiso 1 1 calc R . .
C14 C 0.2579(4) 0.2480(3) 0.3807(2) 0.0205(7) Uani 1 1 d . . .
H14 H 0.2652 0.2212 0.3191 0.025 Uiso 1 1 calc R . .
C15 C 0.2588(4) 0.3729(3) 0.3863(2) 0.0166(7) Uani 1 1 d . . .
H15 H 0.2674 0.4272 0.3297 0.020 Uiso 1 1 calc R . .
C16 C 0.2231(4) 0.7815(3) 0.67053(19) 0.0128(6) Uani 1 1 d . . .
C17 C 0.1410(4) 0.9131(3) 0.67322(19) 0.0148(7) Uani 1 1 d . . .
H17 H 0.0919 0.9665 0.6155 0.018 Uiso 1 1 calc R . .
C18 C 0.1301(4) 0.9671(3) 0.75840(19) 0.0151(6) Uani 1 1 d . . .
H18 H 0.0733 1.0555 0.7579 0.018 Uiso 1 1 calc R . .
C19 C 0.2043(4) 0.8889(3) 0.84572(19) 0.0141(6) Uani 1 1 d . . .
C20 C 0.2821(4) 0.7568(3) 0.84550(19) 0.0190(7) Uani 1 1 d . . .
H20 H 0.3282 0.7034 0.9036 0.023 Uiso 1 1 calc R . .
C21 C 0.2913(4) 0.7045(3) 0.75922(19) 0.0174(7) Uani 1 1 d . . .
H21 H 0.3442 0.6157 0.7601 0.021 Uiso 1 1 calc R . .
C22 C 0.8256(4) 0.7677(3) 0.0281(2) 0.0194(7) Uani 1 1 d . . .
C23 C 0.9147(4) 0.6295(3) 0.0126(2) 0.0170(7) Uani 1 1 d . . .
C24 C 0.8488(5) 0.5775(3) -0.0622(2) 0.0270(8) Uani 1 1 d . . .
H24 H 0.7467 0.6292 -0.1042 0.032 Uiso 1 1 calc R . .
C25 C 0.9330(5) 0.4503(3) -0.0746(2) 0.0292(8) Uani 1 1 d . . .
H25 H 0.8876 0.4171 -0.1254 0.035 Uiso 1 1 calc R . .
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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
O1 Cu1 O1 180.0 . 2_675
O1 Cu1 N2 90.46(8) . .
O1 Cu1 N2 89.54(8) 2_675 .
O1 Cu1 N2 89.54(8) . 2_675
O1 Cu1 N2 90.46(8) 2_675 2_675
N2 Cu1 N2 180.00(11) . 2_675
C22 O1 Cu1 124.04(19) . .
C19 O3 H3 109.5 . .
C3 N1 C4 118.5(2) . .
C8 N2 Cu1 121.9(2) . .
C9 N2 Cu1 120.92(19) . .
C9 N2 C8 117.2(2) . .
C13 N3 C14 115.3(3) . .
C2 C1 C16 121.1(3) . .
C5 C1 C2 117.0(3) . .
C5 C1 C16 121.9(2) . .
C1 C2 H2 120.3 . .
C3 C2 C1 119.4(3) . .
C3 C2 H2 120.3 . .
N1 C3 C2 122.7(2) . .
N1 C3 C6 114.9(3) . .
C2 C3 C6 122.4(3) . .
N1 C4 C5 121.5(3) . .
N1 C4 C11 115.3(2) . .
C5 C4 C11 123.2(2) . .
C1 C5 C4 120.9(3) . .
C1 C5 H5 119.5 . .
C4 C5 H5 119.5 . .
C7 C6 C3 123.2(3) . .
C7 C6 C10 117.1(3) . .
C10 C6 C3 119.7(3) . .
C6 C7 H7 120.3 . .
C8 C7 C6 119.4(3) . .
C8 C7 H7 120.3 . .
N2 C8 C7 123.1(3) . .
N2 C8 H8 118.4 . .
C7 C8 H8 118.4 . .
N2 C9 H9 118.4 . .
N2 C9 C10 123.2(3) . .
C10 C9 H9 118.4 . .
C6 C10 H10 120.0 . .
C9 C10 C6 119.9(3) . .
C9 C10 H10 120.0 . .
C12 C11 C4 122.9(3) . .
C15 C11 C4 121.1(2) . .
C15 C11 C12 115.9(3) . .
C11 C12 H12 120.1 . .
C13 C12 C11 119.7(3) . .
C13 C12 H12 120.1 . .
N3 C13 C12 124.6(3) . .
N3 C13 H13 117.7 . .
C12 C13 H13 117.7 . .
N3 C14 H14 117.7 . .
N3 C14 C15 124.5(3) . .
C15 C14 H14 117.7 . .
C11 C15 H15 120.0 . .
C14 C15 C11 119.9(3) . .
C14 C15 H15 120.0 . .
C17 C16 C1 121.4(2) . .
C17 C16 C21 117.1(3) . .
C21 C16 C1 121.6(3) . .
C16 C17 H17 118.9 . .
C18 C17 C16 122.1(2) . .
C18 C17 H17 118.9 . .
C17 C18 H18 120.1 . .
C17 C18 C19 119.8(3) . .
C19 C18 H18 120.1 . .
O3 C19 C18 122.1(3) . .
O3 C19 C20 118.7(2) . .
C20 C19 C18 119.2(3) . .
C19 C20 H20 120.0 . .
C21 C20 C19 120.1(3) . .
C21 C20 H20 120.0 . .
C16 C21 H21 119.2 . .
C20 C21 C16 121.7(3) . .
C20 C21 H21 119.2 . .
O1 C22 C23 116.5(3) . .
O2 C22 O1 124.9(3) . .
O2 C22 C23 118.6(2) . .
C24 C23 C22 121.8(3) . .
C24 C23 C25 118.4(3) . 2_765
C25 C23 C22 119.9(3) 2_765 .
C23 C24 H24 119.7 . .
C25 C24 C23 120.6(3) . .
C25 C24 H24 119.7 . .
C23 C25 H25 119.5 2_765 .
C24 C25 C23 121.1(3) . 2_765
C24 C25 H25 119.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.954(2) .
Cu1 O1 1.954(2) 2_675
Cu1 N2 1.993(2) .
Cu1 N2 1.993(2) 2_675
O1 C22 1.276(3) .
O2 C22 1.251(3) .
O3 H3 0.8200 .
O3 C19 1.359(3) .
N1 C3 1.339(4) .
N1 C4 1.351(3) .
N2 C8 1.342(3) .
N2 C9 1.342(4) .
N3 C13 1.335(4) .
N3 C14 1.340(4) .
C1 C2 1.403(4) .
C1 C5 1.384(4) .
C1 C16 1.479(4) .
C2 H2 0.9300 .
C2 C3 1.391(4) .
C3 C6 1.484(4) .
C4 C5 1.388(4) .
C4 C11 1.481(4) .
C5 H5 0.9300 .
C6 C7 1.390(4) .
C6 C10 1.396(4) .
C7 H7 0.9300 .
C7 C8 1.384(4) .
C8 H8 0.9300 .
C9 H9 0.9300 .
C9 C10 1.368(4) .
C10 H10 0.9300 .
C11 C12 1.396(4) .
C11 C15 1.394(4) .
C12 H12 0.9300 .
C12 C13 1.382(4) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C14 C15 1.377(4) .
C15 H15 0.9300 .
C16 C17 1.388(4) .
C16 C21 1.397(4) .
C17 H17 0.9300 .
C17 C18 1.373(4) .
C18 H18 0.9300 .
C18 C19 1.395(4) .
C19 C20 1.384(4) .
C20 H20 0.9300 .
C20 C21 1.379(4) .
C21 H21 0.9300 .
C22 C23 1.497(4) .
C23 C24 1.387(4) .
C23 C25 1.391(4) 2_765
C24 H24 0.9300 .
C24 C25 1.374(5) .
C25 C23 1.391(4) 2_765
C25 H25 0.9300 .
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_4
Cu1 O1 C22 O2 -11.2(4) . .
Cu1 O1 C22 C23 167.71(18) . .
Cu1 N2 C8 C7 -176.45(18) . .
Cu1 N2 C9 C10 176.9(2) . .
O1 C22 C23 C24 7.7(4) . .
O1 C22 C23 C25 -171.8(3) . 2_765
O2 C22 C23 C24 -173.3(3) . .
O2 C22 C23 C25 7.1(4) . 2_765
O3 C19 C20 C21 -177.3(2) . .
N1 C3 C6 C7 -175.3(2) . .
N1 C3 C6 C10 4.6(3) . .
N1 C4 C5 C1 1.0(4) . .
N1 C4 C11 C12 175.8(2) . .
N1 C4 C11 C15 -3.5(3) . .
N2 C9 C10 C6 0.3(4) . .
N3 C14 C15 C11 -0.4(4) . .
C1 C2 C3 N1 1.7(4) . .
C1 C2 C3 C6 -176.1(2) . .
C1 C16 C17 C18 -177.5(2) . .
C1 C16 C21 C20 177.3(2) . .
C2 C1 C5 C4 -0.3(4) . .
C2 C1 C16 C17 31.3(4) . .
C2 C1 C16 C21 -147.4(3) . .
C2 C3 C6 C7 2.6(4) . .
C2 C3 C6 C10 -177.5(2) . .
C3 N1 C4 C5 -0.4(3) . .
C3 N1 C4 C11 -179.9(2) . .
C3 C6 C7 C8 179.6(2) . .
C3 C6 C10 C9 -179.2(2) . .
C4 N1 C3 C2 -1.0(4) . .
C4 N1 C3 C6 176.9(2) . .
C4 C11 C12 C13 -177.3(2) . .
C4 C11 C15 C14 177.9(2) . .
C5 C1 C2 C3 -1.0(3) . .
C5 C1 C16 C17 -150.1(3) . .
C5 C1 C16 C21 31.2(4) . .
C5 C4 C11 C12 -3.7(4) . .
C5 C4 C11 C15 177.0(2) . .
C6 C7 C8 N2 -1.1(4) . .
C7 C6 C10 C9 0.7(4) . .
C8 N2 C9 C10 -1.7(4) . .
C9 N2 C8 C7 2.1(4) . .
C10 C6 C7 C8 -0.3(4) . .
C11 C4 C5 C1 -179.5(2) . .
C11 C12 C13 N3 -0.8(4) . .
C12 C11 C15 C14 -1.5(4) . .
C13 N3 C14 C15 1.6(4) . .
C14 N3 C13 C12 -1.0(4) . .
C15 C11 C12 C13 2.0(4) . .
C16 C1 C2 C3 177.7(2) . .
C16 C1 C5 C4 -179.0(2) . .
C16 C17 C18 C19 0.5(4) . .
C17 C16 C21 C20 -1.5(4) . .
C17 C18 C19 O3 177.1(2) . .
C17 C18 C19 C20 -2.2(4) . .
C18 C19 C20 C21 2.0(4) . .
C19 C20 C21 C16 -0.2(4) . .
C21 C16 C17 C18 1.3(4) . .
C22 C23 C24 C25 -179.9(3) . .
C23 C24 C25 C23 0.4(5) . 2_765
C25 C23 C24 C25 -0.3(5) 2_765 .
