#------------------------------------------------------------------------------
#$Date: 2020-10-06 10:54:20 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257454 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/97/7239725.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_7239725
loop_
_publ_author_name
'Huang, Chao'
'Zhu, Kaifang'
'Lu, Guizhen'
'Zhang, Yingying'
'Wang, Dandan'
'Zhang, Dianbo'
'Mi, Liwei'
'Hou, Hongwei'
_publ_section_title
;
 Oriented assembly of copper metal--organic framework membranes as tandem
 catalysts to enhance C--H hydroxyalkynylation reactions with regiocontrol
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              802
_journal_page_last               810
_journal_paper_doi               10.1039/C9CE01719D
_journal_volume                  22
_journal_year                    2020
_chemical_formula_moiety         'C31 H22 Cu N4 O6'
_chemical_formula_sum            'C31 H22 Cu N4 O6'
_chemical_formula_weight         610.06
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2019-09-12
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2019-09-14 deposited with the CCDC.	2019-12-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.4650(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.8376(2)
_cell_length_b                   19.8062(4)
_cell_length_c                   11.5994(3)
_cell_measurement_reflns_used    9983
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.17
_cell_measurement_theta_min      2.60
_cell_volume                     2714.60(10)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(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  0.0341
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            30714
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         2.599
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.858
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7191
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0665 before and 0.0556 after correction.
The Ratio of minimum to maximum transmission is 0.9645.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_description       block
_exptl_crystal_F_000             1252
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.522
_refine_diff_density_min         -1.713
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         5032
_refine_ls_number_restraints     613
_refine_ls_restrained_S_all      1.172
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0697
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1096P)²+10.1671P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1911
_refine_ls_wR_factor_ref         0.2012
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4356
_reflns_number_total             5032
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ce01719d2.cif
_cod_data_source_block           mo_20181206a_0ma_b
_cod_depositor_comments
;Adding full bibliography for 7239725.cif.

 Adding full bibliography for 7239725.cif.
;
_cod_database_code               7239725
_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   0.935
_shelx_estimated_absorpt_t_min   0.904
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.005 and
sigma for terminal atoms of 0.01
4.a Rotating group:
 O6(H6A,H6B)
4.b Aromatic/amide H refined with riding coordinates:
 C25(H25), C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C12(H12),
 C13(H13), C15(H15), C17(H17), C19(H19), C22(H22), C23(H23), C26(H26), C28(H28),
  C29(H29), C30(H30), C31(H31)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
C25 C 0.1972(6) 0.2674(5) 0.4027(7) 0.0769(14) Uani 1 1 d . U
H25 H 0.173509 0.282930 0.329524 0.092 Uiso 1 1 calc R .
Cu1 Cu 0.50258(4) 0.28630(2) 0.62204(4) 0.0235(2) Uani 1 1 d . U
O1 O 1.0524(6) -0.1418(3) 0.2551(7) 0.110(2) Uani 1 1 d . U
O2 O 0.5589(3) -0.14083(15) 0.7875(3) 0.0316(7) Uani 1 1 d . U
O4 O 0.4871(3) 0.17611(16) 0.7386(3) 0.0342(7) Uani 1 1 d . U
O5 O 0.5549(3) 0.19633(15) 0.5686(3) 0.0285(6) Uani 1 1 d . U
O3 O 0.4631(4) -0.05995(19) 0.8725(4) 0.0532(10) Uani 1 1 d . U
O6 O 0.5574(3) 0.34445(17) 0.4641(3) 0.0372(8) Uani 1 1 d . U
H6A H 0.552331 0.387702 0.475263 0.056 Uiso 1 1 d GR .
H6B H 0.514356 0.333910 0.403424 0.056 Uiso 1 1 d GR .
N1 N 0.3451(3) 0.2654(2) 0.5526(4) 0.0359(8) Uani 1 1 d . U
N2 N 0.0068(4) 0.2308(3) 0.4365(4) 0.0473(10) Uani 1 1 d . U
N3 N -0.0059(4) 0.2093(2) 0.3371(4) 0.0468(10) Uani 1 1 d . U
N4 N 0.6590(3) 0.3000(2) 0.7008(3) 0.0297(7) Uani 1 1 d . U
C1 C 1.0705(7) 0.0320(4) 0.1673(7) 0.0714(14) Uani 1 1 d . U
H1 H 1.016056 0.051415 0.211283 0.086 Uiso 1 1 calc R .
C2 C 1.1336(7) 0.0719(4) 0.0977(7) 0.0777(15) Uani 1 1 d . U
H2 H 1.120873 0.118255 0.094868 0.093 Uiso 1 1 calc R .
C3 C 1.2149(7) 0.0442(4) 0.0326(7) 0.0730(14) Uani 1 1 d . U
H3 H 1.256041 0.071154 -0.015340 0.088 Uiso 1 1 calc R .
C4 C 1.2340(6) -0.0228(4) 0.0393(7) 0.0699(14) Uani 1 1 d . U
H4 H 1.289252 -0.042025 -0.003905 0.084 Uiso 1 1 calc R .
C5 C 1.1730(6) -0.0631(4) 0.1091(6) 0.0678(14) Uani 1 1 d . U
H5 H 1.189120 -0.108946 0.114317 0.081 Uiso 1 1 calc R .
C6 C 1.0883(6) -0.0364(4) 0.1714(6) 0.0645(12) Uani 1 1 d . U
C7 C 1.0268(7) -0.0823(4) 0.2485(7) 0.0702(13) Uani 1 1 d . U
C8 C 0.9379(6) -0.0564(3) 0.3238(6) 0.0618(12) Uani 1 1 d . U
C9 C 0.8485(6) -0.0171(3) 0.2866(6) 0.0594(12) Uani 1 1 d . U
H9 H 0.843214 -0.001700 0.210721 0.071 Uiso 1 1 calc R .
C10 C 0.7648(5) 0.0004(3) 0.3607(5) 0.0527(11) Uani 1 1 d . U
H10 H 0.704091 0.026762 0.332922 0.063 Uiso 1 1 calc R .
C11 C 0.7702(5) -0.0203(3) 0.4733(5) 0.0431(10) Uani 1 1 d . U
C12 C 0.8628(5) -0.0602(3) 0.5131(6) 0.0539(12) Uani 1 1 d . U
H12 H 0.868353 -0.074898 0.589388 0.065 Uiso 1 1 calc R .
C13 C 0.9456(6) -0.0777(3) 0.4395(6) 0.0603(12) Uani 1 1 d . U
H13 H 1.006865 -0.103848 0.466730 0.072 Uiso 1 1 calc R .
C14 C 0.6834(4) -0.0012(2) 0.5551(4) 0.0356(9) Uani 1 1 d . U
C15 C 0.6445(4) 0.0649(2) 0.5596(4) 0.0319(9) Uani 1 1 d . U
H15 H 0.668273 0.096417 0.506848 0.038 Uiso 1 1 calc R .
C16 C 0.5702(4) 0.0844(2) 0.6420(4) 0.0283(8) Uani 1 1 d . U
C17 C 0.5329(4) 0.0371(2) 0.7188(4) 0.0289(8) Uani 1 1 d . U
H17 H 0.483672 0.050128 0.774301 0.035 Uiso 1 1 calc R .
C18 C 0.5685(4) -0.0301(2) 0.7138(4) 0.0300(8) Uani 1 1 d . U
C19 C 0.6440(4) -0.0482(2) 0.6325(4) 0.0336(9) Uani 1 1 d . U
H19 H 0.668876 -0.092653 0.629538 0.040 Uiso 1 1 calc R .
C20 C 0.5343(4) 0.1571(2) 0.6517(4) 0.0274(8) Uani 1 1 d . U
C21 C 0.5265(4) -0.0800(2) 0.7990(4) 0.0312(8) Uani 1 1 d . U
C22 C 0.2650(5) 0.2486(4) 0.6190(6) 0.0614(12) Uani 1 1 d . U
H22 H 0.284830 0.244350 0.697517 0.074 Uiso 1 1 calc R .
C23 C 0.1543(5) 0.2366(4) 0.5842(6) 0.0606(12) Uani 1 1 d . U
H23 H 0.101393 0.226174 0.637601 0.073 Uiso 1 1 calc R .
C24 C 0.1247(5) 0.2401(3) 0.4737(5) 0.0513(11) Uani 1 1 d . U
C26 C 0.3128(6) 0.2714(5) 0.4450(6) 0.0751(14) Uani 1 1 d . U
H26 H 0.367620 0.278713 0.392237 0.090 Uiso 1 1 calc R .
C27 C -0.1229(4) 0.2037(3) 0.2985(5) 0.0405(10) Uani 1 1 d . U
C28 C -0.2142(5) 0.2045(3) 0.3674(5) 0.0414(11) Uani 1 1 d . U
H28 H -0.203124 0.206018 0.447453 0.050 Uiso 1 1 calc R .
C29 C 0.6782(4) 0.2970(2) 0.8156(4) 0.0336(9) Uani 1 1 d . U
H29 H 0.616776 0.295869 0.861848 0.040 Uiso 1 1 calc R .
C30 C 0.7482(4) 0.3052(3) 0.6355(5) 0.0406(10) Uani 1 1 d . U
H30 H 0.735201 0.309692 0.555992 0.049 Uiso 1 1 calc R .
C31 C -0.1428(5) 0.1960(3) 0.1809(5) 0.0487(12) Uani 1 1 d . U
H31 H -0.082836 0.191641 0.133197 0.058 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
C24 C25 H25 121.7 . .
C24 C25 C26 116.6(7) . .
C26 C25 H25 121.7 . .
O2 Cu1 O5 163.65(13) 2_656 .
O2 Cu1 O6 101.03(13) 2_656 .
O2 Cu1 N1 90.03(15) 2_656 .
O2 Cu1 N4 91.06(14) 2_656 .
O5 Cu1 O6 95.30(13) . .
O5 Cu1 N1 89.40(15) . .
O5 Cu1 N4 88.16(14) . .
N1 Cu1 O6 94.75(15) . .
N1 Cu1 N4 174.94(16) . .
N4 Cu1 O6 89.89(14) . .
C21 O2 Cu1 121.2(3) . 2_646
C20 O5 Cu1 103.5(3) . .
Cu1 O6 H6A 110.5 . .
Cu1 O6 H6B 110.3 . .
H6A O6 H6B 108.4 . .
C22 N1 Cu1 120.2(4) . .
C26 N1 Cu1 125.3(4) . .
C26 N1 C22 114.4(5) . .
N3 N2 C24 112.6(5) . .
N2 N3 C27 112.4(5) . .
C29 N4 Cu1 122.5(3) . .
C29 N4 C30 118.3(4) . .
C30 N4 Cu1 118.9(3) . .
C2 C1 H1 120.0 . .
C6 C1 H1 120.0 . .
C6 C1 C2 119.9(7) . .
C1 C2 H2 119.6 . .
C3 C2 C1 120.9(8) . .
C3 C2 H2 119.6 . .
C2 C3 H3 120.6 . .
C4 C3 C2 118.9(7) . .
C4 C3 H3 120.6 . .
C3 C4 H4 119.5 . .
C3 C4 C5 121.0(7) . .
C5 C4 H4 119.5 . .
C4 C5 H5 119.6 . .
C4 C5 C6 120.9(7) . .
C6 C5 H5 119.6 . .
C1 C6 C5 118.4(7) . .
C1 C6 C7 122.8(6) . .
C5 C6 C7 118.6(6) . .
O1 C7 C6 119.8(6) . .
O1 C7 C8 118.4(7) . .
C6 C7 C8 121.6(6) . .
C9 C8 C7 124.8(7) . .
C9 C8 C13 118.6(6) . .
C13 C8 C7 116.5(6) . .
C8 C9 H9 119.5 . .
C8 C9 C10 121.0(6) . .
C10 C9 H9 119.5 . .
C9 C10 H10 119.3 . .
C11 C10 C9 121.4(6) . .
C11 C10 H10 119.3 . .
C10 C11 C12 118.2(5) . .
C10 C11 C14 122.6(5) . .
C12 C11 C14 119.2(5) . .
C11 C12 H12 119.8 . .
C13 C12 C11 120.4(6) . .
C13 C12 H12 119.8 . .
C8 C13 H13 119.8 . .
C12 C13 C8 120.4(6) . .
C12 C13 H13 119.8 . .
C15 C14 C11 120.5(4) . .
C15 C14 C19 118.7(4) . .
C19 C14 C11 120.8(4) . .
C14 C15 H15 119.6 . .
C14 C15 C16 120.8(4) . .
C16 C15 H15 119.6 . .
C15 C16 C20 120.6(4) . .
C17 C16 C15 119.6(4) . .
C17 C16 C20 119.8(4) . .
C16 C17 H17 119.7 . .
C16 C17 C18 120.6(4) . .
C18 C17 H17 119.7 . .
C17 C18 C21 119.0(4) . .
C19 C18 C17 118.9(4) . .
C19 C18 C21 122.0(4) . .
C14 C19 H19 119.3 . .
C18 C19 C14 121.4(4) . .
C18 C19 H19 119.3 . .
O4 C20 O5 123.0(4) . .
O4 C20 C16 119.6(4) . .
O5 C20 C16 117.4(4) . .
O2 C21 C18 116.0(4) . .
O3 C21 O2 125.2(4) . .
O3 C21 C18 118.8(4) . .
N1 C22 H22 117.0 . .
N1 C22 C23 126.1(6) . .
C23 C22 H22 117.0 . .
C22 C23 H23 120.8 . .
C24 C23 C22 118.3(6) . .
C24 C23 H23 120.8 . .
C25 C24 N2 120.7(6) . .
C23 C24 C25 118.7(6) . .
C23 C24 N2 118.8(5) . .
C25 C26 H26 118.3 . .
N1 C26 C25 123.4(7) . .
N1 C26 H26 118.3 . .
C28 C27 N3 126.3(5) . .
C31 C27 N3 114.9(5) . .
C31 C27 C28 118.7(5) . .
C27 C28 H28 120.6 . .
C29 C28 C27 118.8(5) 4_465 .
C29 C28 H28 120.6 4_465 .
N4 C29 C28 122.2(5) . 4_666
N4 C29 H29 118.9 . .
C28 C29 H29 118.9 4_666 .
N4 C30 H30 118.7 . .
N4 C30 C31 122.7(5) . 4_666
C31 C30 H30 118.7 4_666 .
C27 C31 H31 120.5 . .
C30 C31 C27 119.0(5) 4_465 .
C30 C31 H31 120.5 4_465 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C25 H25 0.9300 .
C25 C24 1.340(9) .
C25 C26 1.428(10) .
Cu1 O2 1.951(3) 2_656
Cu1 O5 1.997(3) .
Cu1 O6 2.291(3) .
Cu1 N1 2.028(4) .
Cu1 N4 2.033(4) .
O1 C7 1.217(9) .
O2 C21 1.274(6) .
O4 C20 1.241(5) .
O5 C20 1.273(5) .
O3 C21 1.235(6) .
O6 H6A 0.8690 .
O6 H6B 0.8686 .
N1 C22 1.301(7) .
N1 C26 1.288(8) .
N2 N3 1.229(7) .
N2 C24 1.448(7) .
N3 C27 1.434(7) .
N4 C29 1.338(6) .
N4 C30 1.340(6) .
C1 H1 0.9300 .
C1 C2 1.382(10) .
C1 C6 1.371(10) .
C2 H2 0.9300 .
C2 C3 1.373(10) .
C3 H3 0.9300 .
C3 C4 1.347(11) .
C4 H4 0.9300 .
C4 C5 1.372(10) .
C5 H5 0.9300 .
C5 C6 1.376(9) .
C6 C7 1.495(10) .
C7 C8 1.498(9) .
C8 C9 1.363(10) .
C8 C13 1.405(10) .
C9 H9 0.9300 .
C9 C10 1.393(8) .
C10 H10 0.9300 .
C10 C11 1.368(8) .
C11 C12 1.406(8) .
C11 C14 1.489(7) .
C12 H12 0.9300 .
C12 C13 1.383(8) .
C13 H13 0.9300 .
C14 C15 1.390(7) .
C14 C19 1.393(7) .
C15 H15 0.9300 .
C15 C16 1.392(6) .
C16 C17 1.383(6) .
C16 C20 1.506(6) .
C17 H17 0.9300 .
C17 C18 1.399(6) .
C18 C19 1.384(6) .
C18 C21 1.504(6) .
C19 H19 0.9300 .
C22 H22 0.9300 .
C22 C23 1.369(9) .
C23 H23 0.9300 .
C23 C24 1.309(9) .
C26 H26 0.9300 .
C27 C28 1.383(8) .
C27 C31 1.379(8) .
C28 H28 0.9300 .
C28 C29 1.375(7) 4_465
C29 H29 0.9300 .
C30 H30 0.9300 .
C30 C31 1.364(8) 4_666
C31 H31 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 O2 C21 O3 6.6(7) 2_646 .
Cu1 O2 C21 C18 -172.3(3) 2_646 .
Cu1 O5 C20 O4 3.1(5) . .
Cu1 O5 C20 C16 -176.7(3) . .
Cu1 N1 C22 C23 176.6(6) . .
Cu1 N1 C26 C25 -168.9(6) . .
Cu1 N4 C29 C28 169.4(4) . 4_666
Cu1 N4 C30 C31 -169.7(5) . 4_666
O1 C7 C8 C9 -132.3(10) . .
O1 C7 C8 C13 44.1(12) . .
N1 C22 C23 C24 2.2(13) . .
N2 N3 C27 C28 -15.9(8) . .
N2 N3 C27 C31 164.9(5) . .
N3 N2 C24 C25 42.3(9) . .
N3 N2 C24 C23 -153.6(7) . .
N3 C27 C28 C29 175.7(5) . 4_465
N3 C27 C31 C30 -175.6(5) . 4_465
C1 C2 C3 C4 -1.3(14) . .
C1 C6 C7 O1 -174.3(9) . .
C1 C6 C7 C8 2.2(13) . .
C2 C1 C6 C5 2.8(13) . .
C2 C1 C6 C7 177.3(8) . .
C2 C3 C4 C5 0.5(13) . .
C3 C4 C5 C6 2.0(13) . .
C4 C5 C6 C1 -3.6(13) . .
C4 C5 C6 C7 -178.4(8) . .
C5 C6 C7 O1 0.2(13) . .
C5 C6 C7 C8 176.7(8) . .
C6 C1 C2 C3 -0.4(14) . .
C6 C7 C8 C9 51.1(12) . .
C6 C7 C8 C13 -132.5(8) . .
C7 C8 C9 C10 174.9(7) . .
C7 C8 C13 C12 -175.4(7) . .
C8 C9 C10 C11 0.9(11) . .
C9 C8 C13 C12 1.3(11) . .
C9 C10 C11 C12 -0.1(9) . .
C9 C10 C11 C14 178.7(6) . .
C10 C11 C12 C13 -0.1(9) . .
C10 C11 C14 C15 -44.7(8) . .
C10 C11 C14 C19 138.6(6) . .
C11 C12 C13 C8 -0.5(10) . .
C11 C14 C15 C16 -174.8(5) . .
C11 C14 C19 C18 176.0(5) . .
C12 C11 C14 C15 134.1(6) . .
C12 C11 C14 C19 -42.6(8) . .
C13 C8 C9 C10 -1.5(11) . .
C14 C11 C12 C13 -178.9(6) . .
C14 C15 C16 C17 -1.4(7) . .
C14 C15 C16 C20 175.9(4) . .
C15 C14 C19 C18 -0.8(8) . .
C15 C16 C17 C18 -0.4(7) . .
C15 C16 C20 O4 -165.7(4) . .
C15 C16 C20 O5 14.1(7) . .
C16 C17 C18 C19 1.6(7) . .
C16 C17 C18 C21 179.8(4) . .
C17 C16 C20 O4 11.5(7) . .
C17 C16 C20 O5 -168.7(4) . .
C17 C18 C19 C14 -1.0(7) . .
C17 C18 C21 O2 177.7(4) . .
C17 C18 C21 O3 -1.2(7) . .
C19 C14 C15 C16 2.0(8) . .
C19 C18 C21 O2 -4.2(7) . .
C19 C18 C21 O3 176.9(5) . .
C20 C16 C17 C18 -177.7(4) . .
C21 C18 C19 C14 -179.1(5) . .
C22 N1 C26 C25 6.6(12) . .
C22 C23 C24 C25 -12.5(12) . .
C22 C23 C24 N2 -177.0(6) . .
C24 C25 C26 N1 -16.7(14) . .
C24 N2 N3 C27 -176.8(5) . .
C26 C25 C24 N2 -177.0(7) . .
C26 C25 C24 C23 18.9(12) . .
C26 N1 C22 C23 0.8(11) . .
C28 C27 C31 C30 5.2(9) . 4_465
C29 N4 C30 C31 3.4(8) . 4_666
C30 N4 C29 C28 -3.4(7) . 4_666
C31 C27 C28 C29 -5.1(8) . 4_465
