#------------------------------------------------------------------------------
#$Date: 2023-08-08 04:21:30 +0300 (Tue, 08 Aug 2023) $
#$Revision: 285581 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/71/7247171.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_7247171
loop_
_publ_author_name
'Fan, Xiao-Xiang'
'Wang, Hong-Yu'
'Zhang, Bo'
'Kang, Xiu-Qi'
'Gu, Jin-Zhong'
'Xue, Ji-jun'
_publ_section_title
;
 Six metal--organic architectures from a 5-methoxyisophthalate linker:
 assembly, structural variety and catalytic features
;
_journal_issue                   34
_journal_name_full               'RSC Advances'
_journal_page_first              23745
_journal_page_last               23753
_journal_paper_doi               10.1039/D3RA04111E
_journal_volume                  13
_journal_year                    2023
_chemical_formula_sum            'C42 H36 Cu2 N4 O14'
_chemical_formula_weight         947.83
_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   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-06-13 deposited with the CCDC.	2023-08-01 downloaded from the CCDC.
;
_cell_angle_alpha                96.431(7)
_cell_angle_beta                 92.558(7)
_cell_angle_gamma                101.886(8)
_cell_formula_units_Z            1
_cell_length_a                   7.3455(7)
_cell_length_b                   10.4021(9)
_cell_length_c                   12.8273(10)
_cell_measurement_reflns_used    6013
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.084
_cell_measurement_theta_min      3.476
_cell_volume                     950.75(15)
_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    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker APE-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6013
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.084
_diffrn_reflns_theta_min         3.476
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.071
_exptl_absorpt_correction_T_max  0.733
_exptl_absorpt_correction_T_min  0.647
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_description       needle
_exptl_crystal_F_000             486
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_exptl_transmission_factor_max   0.718
_exptl_transmission_factor_min   0.671
_refine_diff_density_max         1.340
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         3503
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0439
_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)+(0.0619P)²+0.7035P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1158
_refine_ls_wR_factor_ref         0.1242
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2952
_reflns_number_total             3503
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ra04111e2.cif
_cod_data_source_block           480-13Cu
_cod_database_code               7247171
_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   0.647
_shelx_estimated_absorpt_t_max   0.733
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
Cu1 Cu 0.56615(6) 0.94895(4) 0.77402(3) 0.02726(16) Uani 1 1 d . . . . .
N1 N 0.4248(3) 0.8426(3) 0.6449(2) 0.0276(5) Uani 1 1 d . . . . .
N2 N 0.5717(4) 0.7680(3) 0.8133(2) 0.0282(5) Uani 1 1 d . . . . .
O1 O 0.6838(3) 1.0269(2) 0.91259(18) 0.0368(5) Uani 1 1 d . . . . .
O2 O 0.6574(4) 1.2364(2) 0.9165(2) 0.0490(7) Uani 1 1 d . . . . .
O3 O 0.8771(3) 0.8991(2) 1.2781(2) 0.0476(7) Uani 1 1 d . . . . .
O4 O 1.1686(3) 1.0123(2) 1.30954(18) 0.0382(6) Uani 1 1 d . . . . .
O5 O 1.0227(4) 1.4642(2) 1.2555(2) 0.0442(6) Uani 1 1 d . U . . .
O6 O 0.4834(3) 1.1095(2) 0.74266(17) 0.0327(5) Uani 1 1 d . . . . .
H1W H 0.3745 1.1042 0.7566 0.039 Uiso 1 1 d R U . . .
H2W H 0.5402 1.1507 0.7997 0.039 Uiso 1 1 d R U . . .
O7 O 0.2081(6) 0.1702(4) 0.5086(3) 0.0936(13) Uani 1 1 d . . . . .
H3W H 0.1842 0.1509 0.5699 0.112 Uiso 1 1 d R U . . .
H4W H 0.1970 0.1238 0.4488 0.112 Uiso 1 1 d R U . . .
C1 C 0.7106(4) 1.1454(3) 0.9556(2) 0.0285(6) Uani 1 1 d . . . . .
C2 C 0.8162(4) 1.1765(3) 1.0618(2) 0.0280(6) Uani 1 1 d . . . . .
C3 C 0.8583(4) 1.0755(3) 1.1151(2) 0.0298(7) Uani 1 1 d . . . . .
H3 H 0.8208 0.9876 1.0853 0.036 Uiso 1 1 calc R U . . .
C4 C 0.9568(4) 1.1065(3) 1.2132(2) 0.0280(6) Uani 1 1 d . . . . .
C5 C 1.0049(4) 0.9976(3) 1.2703(2) 0.0306(7) Uani 1 1 d . . . . .
C6 C 1.0101(4) 1.2369(3) 1.2575(2) 0.0301(7) Uani 1 1 d . . . . .
H6A H 1.0762 1.2576 1.3228 0.036 Uiso 1 1 calc R U . . .
C7 C 0.9652(4) 1.3384(3) 1.2047(3) 0.0309(7) Uani 1 1 d . . . . .
C8 C 0.8687(4) 1.3076(3) 1.1068(3) 0.0308(7) Uani 1 1 d . . . . .
H8 H 0.8392 1.3746 1.0713 0.037 Uiso 1 1 calc R U . . .
C9 C 0.9993(7) 1.5749(4) 1.1965(3) 0.0565(9) Uani 1 1 d . U . . .
H9A H 1.0626 1.5696 1.1328 0.085 Uiso 1 1 calc R U . . .
H9B H 1.0512 1.6576 1.2389 0.085 Uiso 1 1 calc R U . . .
H9C H 0.8690 1.5693 1.1797 0.085 Uiso 1 1 calc R U . . .
C10 C 0.3502(5) 0.8833(3) 0.5619(3) 0.0345(7) Uani 1 1 d . . . . .
H10 H 0.3598 0.9737 0.5608 0.041 Uiso 1 1 calc R U . . .
C11 C 0.2580(5) 0.7963(4) 0.4760(3) 0.0439(9) Uani 1 1 d . . . . .
H11 H 0.2085 0.8285 0.4188 0.053 Uiso 1 1 calc R U . . .
C12 C 0.2413(5) 0.6626(4) 0.4771(3) 0.0462(9) Uani 1 1 d . . . . .
H12 H 0.1788 0.6033 0.4210 0.055 Uiso 1 1 calc R U . . .
C13 C 0.3192(5) 0.6162(3) 0.5633(3) 0.0362(7) Uani 1 1 d . . . . .
C14 C 0.4096(4) 0.7104(3) 0.6452(2) 0.0286(6) Uani 1 1 d . . . . .
C15 C 0.3136(6) 0.4784(4) 0.5725(3) 0.0466(9) Uani 1 1 d . . . . .
H15 H 0.2551 0.4142 0.5182 0.056 Uiso 1 1 calc R U . . .
C16 C 0.3911(6) 0.4410(3) 0.6576(3) 0.0466(9) Uani 1 1 d . . . . .
H16 H 0.3865 0.3515 0.6607 0.056 Uiso 1 1 calc R U . . .
C17 C 0.4805(5) 0.5354(3) 0.7436(3) 0.0369(8) Uani 1 1 d . . . . .
C18 C 0.4912(4) 0.6700(3) 0.7365(2) 0.0288(6) Uani 1 1 d . . . . .
C19 C 0.5587(6) 0.5040(4) 0.8374(3) 0.0449(9) Uani 1 1 d . . . . .
H19 H 0.5565 0.4162 0.8464 0.054 Uiso 1 1 calc R U . . .
C20 C 0.6382(5) 0.6037(4) 0.9152(3) 0.0421(8) Uani 1 1 d . . . . .
H20 H 0.6885 0.5837 0.9777 0.051 Uiso 1 1 calc R U . . .
C21 C 0.6433(5) 0.7345(3) 0.9006(3) 0.0336(7) Uani 1 1 d . . . . .
H21 H 0.6988 0.8010 0.9539 0.040 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 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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
O1 Cu1 O6 94.70(9) . . ?
O1 Cu1 N1 170.00(10) . . ?
O6 Cu1 N1 91.97(10) . . ?
O1 Cu1 N2 89.43(10) . . ?
O6 Cu1 N2 163.27(10) . . ?
N1 Cu1 N2 82.10(11) . . ?
O1 Cu1 O4 95.06(10) . 2_777 ?
O6 Cu1 O4 96.15(9) . 2_777 ?
N1 Cu1 O4 91.61(10) . 2_777 ?
N2 Cu1 O4 99.62(10) . 2_777 ?
C10 N1 C14 117.8(3) . . ?
C10 N1 Cu1 129.4(2) . . ?
C14 N1 Cu1 112.7(2) . . ?
C21 N2 C18 118.2(3) . . ?
C21 N2 Cu1 129.3(2) . . ?
C18 N2 Cu1 112.5(2) . . ?
C1 O1 Cu1 129.3(2) . . ?
C5 O4 Cu1 127.3(2) . 2_777 ?
C7 O5 C9 117.5(3) . . ?
Cu1 O6 H1W 109.8 . . ?
Cu1 O6 H2W 89.6 . . ?
H1W O6 H2W 100.9 . . ?
H3W O7 H4W 132.7 . . ?
O2 C1 O1 124.9(3) . . ?
O2 C1 C2 118.4(3) . . ?
O1 C1 C2 116.6(3) . . ?
C8 C2 C3 120.4(3) . . ?
C8 C2 C1 118.9(3) . . ?
C3 C2 C1 120.7(3) . . ?
C2 C3 C4 119.8(3) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C6 C4 C3 119.8(3) . . ?
C6 C4 C5 120.3(3) . . ?
C3 C4 C5 119.9(3) . . ?
O4 C5 O3 124.0(3) . . ?
O4 C5 C4 118.2(3) . . ?
O3 C5 C4 117.8(3) . . ?
C4 C6 C7 120.5(3) . . ?
C4 C6 H6A 119.8 . . ?
C7 C6 H6A 119.8 . . ?
O5 C7 C8 124.2(3) . . ?
O5 C7 C6 116.1(3) . . ?
C8 C7 C6 119.7(3) . . ?
C7 C8 C2 119.9(3) . . ?
C7 C8 H8 120.1 . . ?
C2 C8 H8 120.1 . . ?
O5 C9 H9A 109.5 . . ?
O5 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
O5 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 C11 122.8(3) . . ?
N1 C10 H10 118.6 . . ?
C11 C10 H10 118.6 . . ?
C12 C11 C10 119.2(3) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
C11 C12 C13 119.6(3) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C14 C13 C12 117.3(3) . . ?
C14 C13 C15 118.1(3) . . ?
C12 C13 C15 124.6(3) . . ?
N1 C14 C13 123.4(3) . . ?
N1 C14 C18 116.2(3) . . ?
C13 C14 C18 120.4(3) . . ?
C16 C15 C13 121.3(3) . . ?
C16 C15 H15 119.3 . . ?
C13 C15 H15 119.3 . . ?
C15 C16 C17 121.6(3) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 H16 119.2 . . ?
C18 C17 C19 116.4(3) . . ?
C18 C17 C16 118.6(3) . . ?
C19 C17 C16 125.0(3) . . ?
N2 C18 C17 123.7(3) . . ?
N2 C18 C14 116.3(3) . . ?
C17 C18 C14 120.0(3) . . ?
C20 C19 C17 119.5(3) . . ?
C20 C19 H19 120.2 . . ?
C17 C19 H19 120.2 . . ?
C19 C20 C21 119.9(3) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
N2 C21 C20 122.3(3) . . ?
N2 C21 H21 118.9 . . ?
C20 C21 H21 118.9 . . ?
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
Cu1 O1 1.953(2) . ?
Cu1 O6 1.966(2) . ?
Cu1 N1 2.001(3) . ?
Cu1 N2 2.010(3) . ?
Cu1 O4 2.251(2) 2_777 ?
N1 C10 1.326(4) . ?
N1 C14 1.357(4) . ?
N2 C21 1.328(4) . ?
N2 C18 1.354(4) . ?
O1 C1 1.265(4) . ?
O2 C1 1.241(4) . ?
O3 C5 1.256(4) . ?
O4 C5 1.255(4) . ?
O4 Cu1 2.251(2) 2_777 ?
O5 C7 1.369(4) . ?
O5 C9 1.481(5) . ?
O6 H1W 0.8200 . ?
O6 H2W 0.8500 . ?
O7 H3W 0.8500 . ?
O7 H4W 0.8500 . ?
C1 C2 1.505(4) . ?
C2 C8 1.389(4) . ?
C2 C3 1.394(4) . ?
C3 C4 1.394(4) . ?
C3 H3 0.9300 . ?
C4 C6 1.381(4) . ?
C4 C5 1.508(4) . ?
C6 C7 1.401(5) . ?
C6 H6A 0.9300 . ?
C7 C8 1.385(4) . ?
C8 H8 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.396(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.372(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.399(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.394(4) . ?
C13 C15 1.444(5) . ?
C14 C18 1.435(4) . ?
C15 C16 1.341(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.428(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.400(4) . ?
C17 C19 1.410(5) . ?
C19 C20 1.371(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.387(5) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C21 H21 O1 0.93 2.49 2.980(4) 113.2 .
C11 H11 O4 0.93 2.55 3.406(4) 153.2 1_454
C10 H10 O7 0.93 2.65 3.484(5) 148.9 1_565
C10 H10 O6 0.93 2.61 3.081(4) 112.1 .
O7 H4W O4 0.85 2.00 2.846(4) 179.0 1_444
O7 H3W O3 0.85 2.12 2.967(5) 179.4 2_667
O6 H2W O2 0.85 1.75 2.596(3) 179.6 .
O6 H2W O1 0.85 2.39 2.883(3) 117.5 .
O6 H1W O3 0.82 1.87 2.632(3) 153.2 2_677
C21 H21 O1 0.93 2.49 2.980(4) 113.2 .
C11 H11 O4 0.93 2.55 3.406(4) 153.2 1_454
C10 H10 O7 0.93 2.65 3.484(5) 148.9 1_565
C10 H10 O6 0.93 2.61 3.081(4) 112.1 .
O7 H4W O4 0.85 2.00 2.846(4) 179.0 1_444
O7 H3W O3 0.85 2.12 2.967(5) 179.4 2_667
O6 H2W O2 0.85 1.75 2.596(3) 179.6 .
O6 H2W O1 0.85 2.39 2.883(3) 117.5 .
O6 H1W O3 0.82 1.87 2.632(3) 153.2 2_677
O6 H1W O3 0.82 1.87 2.632(3) 153.2 2_677
O6 H2W O1 0.85 2.39 2.883(3) 117.5 .
O6 H2W O2 0.85 1.75 2.596(3) 179.6 .
O7 H3W O3 0.85 2.12 2.967(5) 179.4 2_667
O7 H4W O4 0.85 2.00 2.846(4) 179.0 1_444
C9 H9A O2 0.96 2.72 3.353(6) 124.0 2_787
C10 H10 O6 0.93 2.61 3.081(4) 112.1 .
C11 H11 O4 0.93 2.55 3.406(4) 153.2 1_454
C21 H21 O1 0.93 2.49 2.980(4) 113.2 .
O6 H1W O3 0.82 1.87 2.632(3) 153.2 2_677
O6 H2W O1 0.85 2.39 2.883(3) 117.5 .
O6 H2W O2 0.85 1.75 2.596(3) 179.6 .
O7 H3W O3 0.85 2.12 2.967(5) 179.4 2_667
O7 H4W O4 0.85 2.00 2.846(4) 179.0 1_444
C10 H10 O6 0.93 2.61 3.081(4) 112.1 .
C10 H10 O7 0.93 2.65 3.484(5) 148.9 1_565
C11 H11 O4 0.93 2.55 3.406(4) 153.2 1_454
C21 H21 O1 0.93 2.49 2.980(4) 113.2 .
O6 H1W O3 0.82 1.87 2.632(3) 153.2 2_677
O6 H2W O1 0.85 2.39 2.883(3) 117.5 .
O6 H2W O2 0.85 1.75 2.596(3) 179.6 .
O7 H3W O3 0.85 2.12 2.967(5) 179.4 2_667
O7 H4W O4 0.85 2.00 2.846(4) 179.0 1_444
C9 H9A O2 0.96 2.72 3.353(6) 124.0 2_787
C10 H10 O6 0.93 2.61 3.081(4) 112.1 .
C11 H11 O4 0.93 2.55 3.406(4) 153.2 1_454
C21 H21 O1 0.93 2.49 2.980(4) 113.2 .
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
Cu1 O1 C1 O2 3.1(5) . . . . ?
Cu1 O1 C1 C2 -176.5(2) . . . . ?
O2 C1 C2 C8 -7.2(5) . . . . ?
O1 C1 C2 C8 172.4(3) . . . . ?
O2 C1 C2 C3 171.8(3) . . . . ?
O1 C1 C2 C3 -8.6(5) . . . . ?
C8 C2 C3 C4 -1.3(5) . . . . ?
C1 C2 C3 C4 179.8(3) . . . . ?
C2 C3 C4 C6 0.8(5) . . . . ?
C2 C3 C4 C5 -179.1(3) . . . . ?
Cu1 O4 C5 O3 125.6(3) 2_777 . . . ?
Cu1 O4 C5 C4 -56.3(4) 2_777 . . . ?
C6 C4 C5 O4 -46.8(4) . . . . ?
C3 C4 C5 O4 133.1(3) . . . . ?
C6 C4 C5 O3 131.4(3) . . . . ?
C3 C4 C5 O3 -48.7(4) . . . . ?
C3 C4 C6 C7 0.2(5) . . . . ?
C5 C4 C6 C7 -179.8(3) . . . . ?
C9 O5 C7 C8 -7.4(5) . . . . ?
C9 O5 C7 C6 172.3(3) . . . . ?
C4 C6 C7 O5 179.4(3) . . . . ?
C4 C6 C7 C8 -0.8(5) . . . . ?
O5 C7 C8 C2 -179.9(3) . . . . ?
C6 C7 C8 C2 0.3(5) . . . . ?
C3 C2 C8 C7 0.7(5) . . . . ?
C1 C2 C8 C7 179.7(3) . . . . ?
C14 N1 C10 C11 0.0(5) . . . . ?
Cu1 N1 C10 C11 178.7(3) . . . . ?
N1 C10 C11 C12 0.6(6) . . . . ?
C10 C11 C12 C13 -0.9(6) . . . . ?
C11 C12 C13 C14 0.6(5) . . . . ?
C11 C12 C13 C15 -178.8(4) . . . . ?
C10 N1 C14 C13 -0.4(5) . . . . ?
Cu1 N1 C14 C13 -179.3(2) . . . . ?
C10 N1 C14 C18 -179.7(3) . . . . ?
Cu1 N1 C14 C18 1.4(3) . . . . ?
C12 C13 C14 N1 0.1(5) . . . . ?
C15 C13 C14 N1 179.5(3) . . . . ?
C12 C13 C14 C18 179.4(3) . . . . ?
C15 C13 C14 C18 -1.2(5) . . . . ?
C14 C13 C15 C16 0.7(6) . . . . ?
C12 C13 C15 C16 -179.9(4) . . . . ?
C13 C15 C16 C17 0.8(6) . . . . ?
C15 C16 C17 C18 -1.9(6) . . . . ?
C15 C16 C17 C19 177.4(4) . . . . ?
C21 N2 C18 C17 -0.6(5) . . . . ?
Cu1 N2 C18 C17 178.7(2) . . . . ?
C21 N2 C18 C14 177.8(3) . . . . ?
Cu1 N2 C18 C14 -2.9(3) . . . . ?
C19 C17 C18 N2 0.3(5) . . . . ?
C16 C17 C18 N2 179.7(3) . . . . ?
C19 C17 C18 C14 -178.0(3) . . . . ?
C16 C17 C18 C14 1.4(5) . . . . ?
N1 C14 C18 N2 1.0(4) . . . . ?
C13 C14 C18 N2 -178.3(3) . . . . ?
N1 C14 C18 C17 179.5(3) . . . . ?
C13 C14 C18 C17 0.1(5) . . . . ?
C18 C17 C19 C20 0.4(5) . . . . ?
C16 C17 C19 C20 -178.9(4) . . . . ?
C17 C19 C20 C21 -0.9(6) . . . . ?
C18 N2 C21 C20 0.1(5) . . . . ?
Cu1 N2 C21 C20 -179.1(2) . . . . ?
C19 C20 C21 N2 0.7(5) . . . . ?
