#------------------------------------------------------------------------------
#$Date: 2023-09-08 01:56:23 +0300 (Fri, 08 Sep 2023) $
#$Revision: 286269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/39/7713915.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_7713915
loop_
_publ_author_name
'Arruri, Sathyanarayana'
'Réveret, François'
'Jouffret, Laurent'
'Boyer, Damien'
'Chadeyron, Genevieve'
'Cisnetti, Federico'
_publ_section_title
;
 Polymeric copper(I)--NHC complexes with bulky bidentate (N^C) ligands:
 synthesis and solid-state luminescence
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01669B
_journal_year                    2023
_chemical_formula_sum            'C44 H54 Cl4 Cu2 N12 O2'
_chemical_formula_weight         1051.87
_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   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-07-25 deposited with the CCDC.	2023-09-07 downloaded from the CCDC.
;
_cell_angle_alpha                91.902(4)
_cell_angle_beta                 93.379(4)
_cell_angle_gamma                113.401(3)
_cell_formula_units_Z            1
_cell_length_a                   10.2745(7)
_cell_length_b                   11.2131(7)
_cell_length_c                   11.3294(8)
_cell_measurement_reflns_used    1449
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.8869
_cell_measurement_theta_min      2.7295
_cell_volume                     1193.52(14)
_computing_cell_refinement       'APEX3 v2019.11-0 (Bruker AXS)'
_computing_data_collection       APEX2
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 994)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_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  0.0675
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            92223
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.625
_diffrn_reflns_theta_min         2.597
_diffrn_source                   molybdene
_exptl_absorpt_coefficient_mu    1.166
_exptl_absorpt_correction_T_max  0.9215
_exptl_absorpt_correction_T_min  0.7961
_exptl_absorpt_correction_type   'Numerical Mu From Formula'
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.228
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.122
_refine_diff_density_max         2.054
_refine_diff_density_min         -1.243
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         7307
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1037
_refine_ls_R_factor_gt           0.0616
_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)+(0.0913P)²+1.6021P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1604
_refine_ls_wR_factor_ref         0.1885
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4788
_reflns_number_total             7307
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt01669b2.cif
_cod_data_source_block           2023_CX40_a
_cod_database_code               7713915
_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_min   0.777
_shelx_estimated_absorpt_t_max   0.871
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
Cu Cu 0.52689(5) 0.49310(4) 0.60214(4) 0.03739(14) Uani 1 1 d . . . . .
Cl1 Cl 0.68002(19) 0.18023(16) 0.08742(19) 0.1117(7) Uani 1 1 d . . . . .
Cl2 Cl 0.79716(18) 0.42281(12) -0.02555(12) 0.0830(4) Uani 1 1 d . . . . .
N1 N 0.2731(3) 0.5539(2) 0.5552(2) 0.0299(5) Uani 1 1 d . . . . .
N2 N 0.5633(3) 0.2648(2) 0.4797(2) 0.0287(5) Uani 1 1 d . . . . .
N3 N 0.3723(3) 0.4159(3) 0.7200(2) 0.0351(6) Uani 1 1 d . . . . .
N4 N 0.7013(4) 0.5818(3) 0.7194(3) 0.0472(7) Uani 1 1 d . . . . .
N5 N 0.8119(3) 0.5729(3) 0.7158(2) 0.0351(6) Uani 1 1 d . . . . .
N6 N 0.9215(3) 0.5658(3) 0.7136(3) 0.0497(8) Uani 1 1 d . . . . .
C1 C 0.5956(3) 0.3957(3) 0.4837(3) 0.0309(6) Uani 1 1 d . . . . .
C2 C 0.2244(4) 0.6491(3) 0.5838(3) 0.0371(7) Uani 1 1 d . . . . .
H2 H 0.135661 0.636121 0.613752 0.045 Uiso 1 1 calc R U . . .
C3 C 0.6732(4) 0.2370(3) 0.4390(3) 0.0369(7) Uani 1 1 d . . . . .
H3 H 0.675483 0.153431 0.429108 0.044 Uiso 1 1 calc R U . . .
C4 C 0.1944(4) 0.4154(3) 0.5708(3) 0.0372(7) Uani 1 1 d . . . . .
H4A H 0.215026 0.363881 0.507561 0.045 Uiso 1 1 calc R U . . .
H4B H 0.091120 0.394833 0.562736 0.045 Uiso 1 1 calc R U . . .
C5 C 0.2326(4) 0.3766(3) 0.6901(3) 0.0344(7) Uani 1 1 d . . . . .
C6 C 0.1285(4) 0.3024(3) 0.7612(3) 0.0409(8) Uani 1 1 d . . . . .
C7 C 0.1765(5) 0.2660(4) 0.8665(3) 0.0506(10) Uani 1 1 d . . . . .
C8 C 0.3196(5) 0.3097(4) 0.9022(3) 0.0466(9) Uani 1 1 d . . . . .
C9 C 0.4124(4) 0.3851(4) 0.8254(3) 0.0406(8) Uani 1 1 d . . . . .
H9 H 0.511327 0.417470 0.848465 0.049 Uiso 1 1 calc R U . . .
C10 C -0.0266(4) 0.2635(4) 0.7292(4) 0.0592(12) Uani 1 1 d . . . . .
H10A H -0.050304 0.225732 0.647536 0.089 Uiso 1 1 calc R U . . .
H10B H -0.049405 0.340221 0.736200 0.089 Uiso 1 1 calc R U . . .
H10C H -0.081741 0.198883 0.782967 0.089 Uiso 1 1 calc R U . . .
C11 C 0.3748(6) 0.2734(6) 1.0159(4) 0.0750(15) Uani 1 1 d . . . . .
H11A H 0.478386 0.303222 1.017602 0.112 Uiso 1 1 calc R U . . .
H11B H 0.331656 0.178656 1.020501 0.112 Uiso 1 1 calc R U . . .
H11C H 0.350037 0.314847 1.083580 0.112 Uiso 1 1 calc R U . . .
C13 C 0.4395(3) 0.1713(3) 0.5264(3) 0.0293(6) Uani 1 1 d . . . . .
C14 C 0.4489(4) 0.1480(3) 0.6467(3) 0.0326(6) Uani 1 1 d . . . . .
C15 C 0.3257(4) 0.0637(3) 0.6933(3) 0.0356(7) Uani 1 1 d . . . . .
H15 H 0.328374 0.048346 0.775230 0.043 Uiso 1 1 calc R U . . .
C16 C 0.1992(4) 0.0014(3) 0.6237(3) 0.0356(7) Uani 1 1 d . . . . .
C17 C 0.1973(3) 0.0229(3) 0.5036(3) 0.0351(7) Uani 1 1 d . . . . .
H17 H 0.111742 -0.021268 0.454838 0.042 Uiso 1 1 calc R U . . .
C18 C 0.3167(3) 0.1070(3) 0.4528(3) 0.0307(6) Uani 1 1 d . . . . .
C19 C 0.3140(4) 0.1248(4) 0.3213(3) 0.0390(7) Uani 1 1 d . . . . .
H19A H 0.320096 0.212559 0.307269 0.059 Uiso 1 1 calc R U . . .
H19B H 0.225140 0.060252 0.282140 0.059 Uiso 1 1 calc R U . . .
H19C H 0.394965 0.113128 0.289265 0.059 Uiso 1 1 calc R U . . .
C20 C 0.5859(4) 0.2075(4) 0.7221(3) 0.0441(8) Uani 1 1 d . . . . .
H20A H 0.627514 0.301896 0.714692 0.066 Uiso 1 1 calc R U . . .
H20B H 0.651996 0.170430 0.696064 0.066 Uiso 1 1 calc R U . . .
H20C H 0.568176 0.189246 0.804976 0.066 Uiso 1 1 calc R U . . .
C21 C 0.0703(4) -0.0906(4) 0.6778(4) 0.0501(10) Uani 1 1 d . . . . .
H21A H 0.033394 -0.041172 0.729038 0.075 Uiso 1 1 calc R U . . .
H21B H 0.096188 -0.150852 0.724802 0.075 Uiso 1 1 calc R U . . .
H21C H -0.002844 -0.140007 0.614838 0.075 Uiso 1 1 calc R U . . .
C22 C 0.7746(7) 0.3554(6) 0.1070(5) 0.092(2) Uani 1 1 d . . . . .
H22A H 0.720250 0.391948 0.155128 0.111 Uiso 1 1 calc R U . . .
H22B H 0.868555 0.376856 0.149982 0.111 Uiso 1 1 calc R U . . .
O1A O 0.0704(14) 0.2301(15) 0.9540(12) 0.051(4) Uani 0.270(13) 1 d . . P A 1
C12A C 0.051(4) 0.1047(19) 0.985(3) 0.131(15) Uani 0.270(13) 1 d . . P A 1
H12A H 0.132128 0.109361 1.037587 0.197 Uiso 0.270(13) 1 calc R U P A 1
H12B H 0.044321 0.050737 0.912819 0.197 Uiso 0.270(13) 1 calc R U P A 1
H12C H -0.036634 0.066250 1.024959 0.197 Uiso 0.270(13) 1 calc R U P A 1
O1B O 0.0784(6) 0.1689(6) 0.9262(4) 0.0574(16) Uani 0.730(13) 1 d . . P A 2
C12B C 0.0396(10) 0.2167(9) 1.0300(7) 0.087(3) Uani 0.730(13) 1 d . . P A 2
H12D H 0.125025 0.265368 1.082615 0.130 Uiso 0.730(13) 1 calc R U P A 2
H12E H -0.025485 0.143530 1.070817 0.130 Uiso 0.730(13) 1 calc R U P A 2
H12F H -0.007727 0.274377 1.008192 0.130 Uiso 0.730(13) 1 calc R U P A 2
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'
N N 0.0061 0.0033 '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'
Cu Cu 0.3201 1.2651 '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
C1 Cu N4 102.87(13) . . ?
C1 Cu N3 127.94(12) . . ?
N4 Cu N3 99.69(13) . . ?
C1 Cu C1 113.82(9) . 2_666 ?
N4 Cu C1 122.47(12) . 2_666 ?
N3 Cu C1 91.22(11) . 2_666 ?
C1 Cu Cu 62.29(9) . 2_666 ?
N4 Cu Cu 135.26(11) . 2_666 ?
N3 Cu Cu 123.15(8) . 2_666 ?
C1 Cu Cu 51.53(8) 2_666 2_666 ?
C1 N1 C2 112.2(3) 2_666 . ?
C1 N1 C4 123.8(3) 2_666 . ?
C2 N1 C4 124.0(3) . . ?
C1 N2 C3 111.4(3) . . ?
C1 N2 C13 123.7(2) . . ?
C3 N2 C13 124.4(2) . . ?
C9 N3 C5 118.1(3) . . ?
C9 N3 Cu 117.7(2) . . ?
C5 N3 Cu 123.4(2) . . ?
N5 N4 Cu 126.2(2) . . ?
N6 N5 N4 178.9(4) . . ?
N1 C1 N2 103.3(2) 2_666 . ?
N1 C1 Cu 123.0(2) 2_666 . ?
N2 C1 Cu 125.3(2) . . ?
N1 C1 Cu 106.31(19) 2_666 2_666 ?
N2 C1 Cu 129.7(2) . 2_666 ?
Cu C1 Cu 66.18(9) . 2_666 ?
C3 C2 N1 106.6(3) 2_666 . ?
C3 C2 H2 126.7 2_666 . ?
N1 C2 H2 126.7 . . ?
C2 C3 N2 106.6(3) 2_666 . ?
C2 C3 H3 126.7 2_666 . ?
N2 C3 H3 126.7 . . ?
N1 C4 C5 112.1(3) . . ?
N1 C4 H4A 109.2 . . ?
C5 C4 H4A 109.2 . . ?
N1 C4 H4B 109.2 . . ?
C5 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
N3 C5 C6 123.1(3) . . ?
N3 C5 C4 115.5(3) . . ?
C6 C5 C4 121.4(3) . . ?
C5 C6 C7 116.3(4) . . ?
C5 C6 C10 122.7(3) . . ?
C7 C6 C10 121.1(3) . . ?
C8 C7 O1B 119.5(4) . . ?
C8 C7 C6 121.9(3) . . ?
O1B C7 C6 117.9(4) . . ?
C8 C7 O1A 120.4(6) . . ?
C6 C7 O1A 112.7(6) . . ?
C9 C8 C7 116.3(3) . . ?
C9 C8 C11 120.5(4) . . ?
C7 C8 C11 123.2(4) . . ?
N3 C9 C8 124.2(4) . . ?
N3 C9 H9 117.9 . . ?
C8 C9 H9 117.9 . . ?
C6 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C6 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C18 C13 C14 122.4(3) . . ?
C18 C13 N2 119.9(3) . . ?
C14 C13 N2 117.7(3) . . ?
C15 C14 C13 117.4(3) . . ?
C15 C14 C20 120.7(3) . . ?
C13 C14 C20 121.9(3) . . ?
C16 C15 C14 121.9(3) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C15 C16 C17 118.5(3) . . ?
C15 C16 C21 119.8(3) . . ?
C17 C16 C21 121.7(3) . . ?
C18 C17 C16 122.0(3) . . ?
C18 C17 H17 119.0 . . ?
C16 C17 H17 119.0 . . ?
C13 C18 C17 117.7(3) . . ?
C13 C18 C19 121.2(3) . . ?
C17 C18 C19 121.1(3) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C14 C20 H20A 109.5 . . ?
C14 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C14 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Cl2 C22 Cl1 110.7(3) . . ?
Cl2 C22 H22A 109.5 . . ?
Cl1 C22 H22A 109.5 . . ?
Cl2 C22 H22B 109.5 . . ?
Cl1 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C12A O1A C7 106.2(15) . . ?
O1A C12A H12A 109.5 . . ?
O1A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
O1A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C7 O1B C12B 113.1(6) . . ?
O1B C12B H12D 109.5 . . ?
O1B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
O1B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
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
Cu C1 2.030(3) . ?
Cu N4 2.045(3) . ?
Cu N3 2.072(3) . ?
Cu C1 2.295(3) 2_666 ?
Cu Cu 2.3719(8) 2_666 ?
Cl1 C22 1.811(7) . ?
Cl2 C22 1.690(6) . ?
N1 C1 1.347(4) 2_666 ?
N1 C2 1.383(4) . ?
N1 C4 1.461(4) . ?
N2 C1 1.369(4) . ?
N2 C3 1.384(4) . ?
N2 C13 1.432(4) . ?
N3 C9 1.340(4) . ?
N3 C5 1.341(5) . ?
N4 N5 1.182(4) . ?
N5 N6 1.161(4) . ?
C2 C3 1.338(5) 2_666 ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.511(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.387(5) . ?
C6 C7 1.399(5) . ?
C6 C10 1.493(6) . ?
C7 C8 1.381(6) . ?
C7 O1B 1.384(6) . ?
C7 O1A 1.462(13) . ?
C8 C9 1.374(5) . ?
C8 C11 1.510(5) . ?
C9 H9 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C13 C18 1.386(5) . ?
C13 C14 1.401(4) . ?
C14 C15 1.392(5) . ?
C14 C20 1.494(5) . ?
C15 C16 1.385(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.391(5) . ?
C16 C21 1.498(5) . ?
C17 C18 1.387(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.509(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
O1A C12A 1.40(2) . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
O1B C12B 1.420(10) . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
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
C3 N2 C1 N1 -0.1(3) . . . 2_666 ?
C13 N2 C1 N1 172.4(3) . . . 2_666 ?
C3 N2 C1 Cu -148.5(2) . . . . ?
C13 N2 C1 Cu 24.0(4) . . . . ?
C3 N2 C1 Cu 124.7(3) . . . 2_666 ?
C13 N2 C1 Cu -62.8(4) . . . 2_666 ?
C1 N1 C2 C3 0.8(4) 2_666 . . 2_666 ?
C4 N1 C2 C3 178.0(3) . . . 2_666 ?
C1 N2 C3 C2 -0.4(4) . . . 2_666 ?
C13 N2 C3 C2 -172.8(3) . . . 2_666 ?
C1 N1 C4 C5 85.2(4) 2_666 . . . ?
C2 N1 C4 C5 -91.7(4) . . . . ?
C9 N3 C5 C6 -2.2(5) . . . . ?
Cu N3 C5 C6 167.0(3) . . . . ?
C9 N3 C5 C4 179.5(3) . . . . ?
Cu N3 C5 C4 -11.3(4) . . . . ?
N1 C4 C5 N3 -49.7(4) . . . . ?
N1 C4 C5 C6 131.9(3) . . . . ?
N3 C5 C6 C7 -1.9(5) . . . . ?
C4 C5 C6 C7 176.4(3) . . . . ?
N3 C5 C6 C10 177.6(4) . . . . ?
C4 C5 C6 C10 -4.2(5) . . . . ?
C5 C6 C7 C8 4.8(6) . . . . ?
C10 C6 C7 C8 -174.7(4) . . . . ?
C5 C6 C7 O1B -165.6(4) . . . . ?
C10 C6 C7 O1B 14.9(7) . . . . ?
C5 C6 C7 O1A 159.7(8) . . . . ?
C10 C6 C7 O1A -19.8(9) . . . . ?
O1B C7 C8 C9 166.8(4) . . . . ?
C6 C7 C8 C9 -3.5(6) . . . . ?
O1A C7 C8 C9 -156.5(8) . . . . ?
O1B C7 C8 C11 -10.5(7) . . . . ?
C6 C7 C8 C11 179.3(4) . . . . ?
O1A C7 C8 C11 26.3(9) . . . . ?
C5 N3 C9 C8 3.7(5) . . . . ?
Cu N3 C9 C8 -166.1(3) . . . . ?
C7 C8 C9 N3 -1.0(6) . . . . ?
C11 C8 C9 N3 176.4(4) . . . . ?
C1 N2 C13 C18 94.1(4) . . . . ?
C3 N2 C13 C18 -94.4(4) . . . . ?
C1 N2 C13 C14 -86.4(4) . . . . ?
C3 N2 C13 C14 85.1(4) . . . . ?
C18 C13 C14 C15 -4.6(4) . . . . ?
N2 C13 C14 C15 175.8(3) . . . . ?
C18 C13 C14 C20 173.5(3) . . . . ?
N2 C13 C14 C20 -6.0(4) . . . . ?
C13 C14 C15 C16 1.9(5) . . . . ?
C20 C14 C15 C16 -176.2(3) . . . . ?
C14 C15 C16 C17 1.1(5) . . . . ?
C14 C15 C16 C21 178.7(3) . . . . ?
C15 C16 C17 C18 -1.8(5) . . . . ?
C21 C16 C17 C18 -179.3(3) . . . . ?
C14 C13 C18 C17 4.1(4) . . . . ?
N2 C13 C18 C17 -176.4(3) . . . . ?
C14 C13 C18 C19 -174.2(3) . . . . ?
N2 C13 C18 C19 5.3(4) . . . . ?
C16 C17 C18 C13 -0.8(4) . . . . ?
C16 C17 C18 C19 177.5(3) . . . . ?
C8 C7 O1A C12A -80(2) . . . . ?
C6 C7 O1A C12A 124.8(18) . . . . ?
C8 C7 O1B C12B 83.6(8) . . . . ?
C6 C7 O1B C12B -105.8(6) . . . . ?
