#------------------------------------------------------------------------------
#$Date: 2021-07-21 08:24:53 +0300 (Wed, 21 Jul 2021) $
#$Revision: 267669 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/38/2243876.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2243876
loop_
_publ_author_name
'Wang, Yiran'
'Nisbet, Matthew L.'
'Poeppelmeier, Kenneth R.'
_publ_section_title
;
 Crystal structures of two copper(I)--6,6'-dimethyl-2,2'-bipyridyl (dmbpy)
 compounds, [Cu(dmbpy)₂]₂[MF₆]·xH₂O (M
 = Zr, Hf; x = 1.134, 0.671)
;
_journal_coeditor_code           HB7977
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              819
_journal_page_last               823
_journal_paper_doi               10.1107/S2056989021007295
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          '[Cu (C12 H12 N2)2]2 [Zr F6], 1.134H2 O'
_chemical_formula_moiety         '2(C24 H24 Cu N4 +), F6 Zr 2-, 1.134(H2 O)'
_chemical_formula_sum            'C48 H50.27 Cu2 F6 N8 O1.13 Zr'
_chemical_formula_weight         1089.61
_chemical_name_systematic
;
Bis[bis(6,6'-dimethyl-2,2'-bipyridine)copper(I)] hexafluoridozirconate(IV)
1.134-hydrate
;
_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
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_cell_angle_alpha                103.078(2)
_cell_angle_beta                 104.013(3)
_cell_angle_gamma                98.863(2)
_cell_formula_units_Z            1
_cell_length_a                   8.6219(3)
_cell_length_b                   10.8064(3)
_cell_length_c                   12.9992(4)
_cell_measurement_reflns_used    10429
_cell_measurement_temperature    100.4(8)
_cell_measurement_theta_max      30.5470
_cell_measurement_theta_min      2.2060
_cell_volume                     1116.33(6)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2020)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2020)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2020)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_structure_refinement
;
SHELXL  (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014/5 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.4(8)
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.803
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16573
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.886
_diffrn_reflns_theta_min         1.984
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.247
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.376
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2020)
;
_exptl_crystal_colour            'clear orangish red'
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_description       needle
_exptl_crystal_F_000             555
_exptl_crystal_size_max          0.98
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.589
_refine_diff_density_min         -0.538
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         5673
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0351
_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)+(0.0397P)²+0.3898P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0879
_reflns_number_gt                4588
_reflns_number_total             5673
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            hb7977sup1.cif
_cod_data_source_block           I
_cod_database_code               2243876
_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   0.375
_shelx_estimated_absorpt_t_max   0.940
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu1 0.30548(3) 0.35420(2) 0.69756(2) 0.02018(8) Uani d 1 . .
N N1 0.4953(2) 0.36543(16) 0.82845(13) 0.0174(3) Uani d 1 . .
C C1 0.5623(3) 0.26739(19) 0.85293(17) 0.0207(4) Uani d 1 . .
N N2 0.3424(2) 0.54652(16) 0.77601(14) 0.0195(3) Uani d 1 . .
C C2 0.7120(3) 0.2905(2) 0.93235(17) 0.0212(4) Uani d 1 . .
H H2 0.756689 0.219858 0.948974 0.025 Uiso calc 1 . .
N N3 0.0873(2) 0.23159(15) 0.61598(14) 0.0190(3) Uani d 1 . .
C C3 0.7947(3) 0.4174(2) 0.98671(17) 0.0230(4) Uani d 1 . .
H H3 0.898128 0.435022 1.040244 0.028 Uiso calc 1 . .
N N4 0.3423(2) 0.29725(16) 0.54450(14) 0.0211(4) Uani d 1 . .
C C4 0.7257(2) 0.5187(2) 0.96256(17) 0.0210(4) Uani d 1 . .
H H4 0.780962 0.606656 0.999235 0.025 Uiso calc 1 . .
C C5 0.5745(2) 0.48980(18) 0.88392(16) 0.0160(4) Uani d 1 . .
C C6 0.4869(2) 0.59134(18) 0.85644(16) 0.0166(4) Uani d 1 . .
C C7 0.5450(3) 0.72317(19) 0.91116(17) 0.0202(4) Uani d 1 . .
H H7 0.649798 0.753655 0.964086 0.024 Uiso calc 1 . .
C C8 0.4472(3) 0.8091(2) 0.88699(18) 0.0237(4) Uani d 1 . .
H H8 0.484553 0.899537 0.923175 0.028 Uiso calc 1 . .
C C9 0.2955(3) 0.7627(2) 0.81024(19) 0.0251(4) Uani d 1 . .
H H9 0.224458 0.819860 0.796195 0.030 Uiso calc 1 . .
C C10 0.2476(3) 0.6306(2) 0.75341(19) 0.0247(4) Uani d 1 . .
C C11 0.4653(3) 0.1315(2) 0.7923(2) 0.0325(5) Uani d 1 . .
H H11A 0.374488 0.110516 0.822909 0.049 Uiso calc 1 . .
H H11B 0.536537 0.069734 0.800414 0.049 Uiso calc 1 . .
H H11C 0.421624 0.125560 0.713932 0.049 Uiso calc 1 . .
C C12 0.0897(3) 0.5747(3) 0.6624(3) 0.0505(8) Uani d 1 . .
H H12A 0.113803 0.542757 0.592501 0.076 Uiso calc 1 . .
H H12B 0.027094 0.642511 0.656716 0.076 Uiso calc 1 . .
H H12C 0.025358 0.502569 0.678793 0.076 Uiso calc 1 . .
C C13 -0.0357(3) 0.20374(19) 0.65956(18) 0.0222(4) Uani d 1 . .
C C14 -0.1902(3) 0.1331(2) 0.5926(2) 0.0299(5) Uani d 1 . .
H H14 -0.276649 0.114742 0.624100 0.036 Uiso calc 1 . .
C C15 -0.2168(3) 0.0899(2) 0.4802(2) 0.0331(6) Uani d 1 . .
H H15 -0.322268 0.042926 0.433723 0.040 Uiso calc 1 . .
C C16 -0.0896(3) 0.1152(2) 0.43557(19) 0.0286(5) Uani d 1 . .
H H16 -0.105281 0.084169 0.358515 0.034 Uiso calc 1 . .
C C17 0.0622(3) 0.18722(18) 0.50567(17) 0.0209(4) Uani d 1 . .
C C18 0.2076(3) 0.2182(2) 0.46677(17) 0.0228(4) Uani d 1 . .
C C19 0.2083(3) 0.1682(2) 0.35859(18) 0.0297(5) Uani d 1 . .
H H19 0.112010 0.114338 0.304771 0.036 Uiso calc 1 . .
C C20 0.3513(4) 0.1981(2) 0.3308(2) 0.0356(6) Uani d 1 . .
H H20 0.354850 0.164937 0.257431 0.043 Uiso calc 1 . .
C C21 0.4888(3) 0.2767(2) 0.4105(2) 0.0344(5) Uani d 1 . .
H H21 0.588640 0.296366 0.392590 0.041 Uiso calc 1 . .
C C22 0.4816(3) 0.3270(2) 0.51691(19) 0.0260(5) Uani d 1 . .
C C23 0.0017(3) 0.2514(2) 0.78169(19) 0.0308(5) Uani d 1 . .
H H23A 0.106137 0.232552 0.816790 0.046 Uiso calc 1 . .
H H23B -0.085860 0.207350 0.805470 0.046 Uiso calc 1 . .
H H23C 0.009325 0.345593 0.803131 0.046 Uiso calc 1 . .
C C24 0.6265(3) 0.4151(2) 0.6065(2) 0.0325(5) Uani d 1 . .
H H24A 0.593595 0.492033 0.643469 0.049 Uiso calc 1 . .
H H24B 0.713290 0.442318 0.574399 0.049 Uiso calc 1 . .
H H24C 0.667181 0.368394 0.660221 0.049 Uiso calc 1 . .
Zr Zr1 0.000000 1.000000 1.000000 0.02476(9) Uani d 1 . .
F F1 0.09081(18) 0.99518(14) 0.87082(13) 0.0384(3) Uani d 1 . .
F F2 -0.05473(16) 0.80350(12) 0.95926(12) 0.0322(3) Uani d 1 . .
F F3 0.22027(15) 1.00042(12) 1.09456(13) 0.0346(3) Uani d 1 . .
O O1 -0.1062(4) 0.6247(3) 0.8061(3) 0.0369(11) Uani d 0.567(6) . .
H H1A -0.045474 0.641036 0.764081 0.055 Uiso d 0.567(6) . .
H H1B -0.087438 0.692874 0.861724 0.055 Uiso d 0.567(6) . .
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'
F F 0.0171 0.0103 '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'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 1 0 0.0228
-1 0 0 0.0579
1 -1 0 0.0266
1 0 0 0.0336
0 -1 -1 0.2936
1 1 0 0.0559
-1 1 1 0.2513
1 -1 -1 0.2532
0 1 1 0.2783
1 1 -1 0.2558
0 0 -1 0.4563
1 -1 1 0.2027
0 -1 0 0.0535
-1 0 1 0.3071
0 1 0 0.0604
0 -1 1 0.3390
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Cu1 N2 . . 81.40(7) y
N1 Cu1 N4 . . 116.24(7) y
N2 Cu1 N4 . . 120.45(7) y
N3 Cu1 N1 . . 136.29(7) y
N3 Cu1 N2 . . 126.16(7) y
N3 Cu1 N4 . . 81.05(7) y
C1 N1 Cu1 . . 127.37(14) ?
C1 N1 C5 . . 119.06(17) ?
C5 N1 Cu1 . . 112.61(13) ?
N1 C1 C2 . . 121.76(18) ?
N1 C1 C11 . . 116.67(19) ?
C2 C1 C11 . . 121.55(19) ?
C6 N2 Cu1 . . 112.50(13) ?
C10 N2 Cu1 . . 128.32(14) ?
C10 N2 C6 . . 119.07(17) ?
C1 C2 H2 . . 120.5 ?
C3 C2 C1 . . 119.10(19) ?
C3 C2 H2 . . 120.5 ?
C13 N3 Cu1 . . 125.56(14) ?
C13 N3 C17 . . 119.66(18) ?
C17 N3 Cu1 . . 114.36(14) ?
C2 C3 H3 . . 120.3 ?
C2 C3 C4 . . 119.43(19) ?
C4 C3 H3 . . 120.3 ?
C18 N4 Cu1 . . 113.01(14) ?
C22 N4 Cu1 . . 127.62(15) ?
C22 N4 C18 . . 119.34(19) ?
C3 C4 H4 . . 120.5 ?
C3 C4 C5 . . 118.94(18) ?
C5 C4 H4 . . 120.5 ?
N1 C5 C4 . . 121.67(18) ?
N1 C5 C6 . . 115.42(17) ?
C4 C5 C6 . . 122.90(17) ?
N2 C6 C5 . . 115.28(16) ?
N2 C6 C7 . . 121.72(18) ?
C7 C6 C5 . . 122.97(18) ?
C6 C7 H7 . . 120.6 ?
C8 C7 C6 . . 118.70(19) ?
C8 C7 H7 . . 120.6 ?
C7 C8 H8 . . 120.1 ?
C9 C8 C7 . . 119.71(19) ?
C9 C8 H8 . . 120.1 ?
C8 C9 H9 . . 120.5 ?
C8 C9 C10 . . 119.0(2) ?
C10 C9 H9 . . 120.5 ?
N2 C10 C9 . . 121.56(19) ?
N2 C10 C12 . . 116.3(2) ?
C9 C10 C12 . . 122.1(2) ?
C1 C11 H11A . . 109.5 ?
C1 C11 H11B . . 109.5 ?
C1 C11 H11C . . 109.5 ?
H11A C11 H11B . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
C10 C12 H12A . . 109.5 ?
C10 C12 H12B . . 109.5 ?
C10 C12 H12C . . 109.5 ?
H12A C12 H12B . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
N3 C13 C14 . . 120.9(2) ?
N3 C13 C23 . . 116.93(18) ?
C14 C13 C23 . . 122.2(2) ?
C13 C14 H14 . . 120.2 ?
C15 C14 C13 . . 119.6(2) ?
C15 C14 H14 . . 120.2 ?
C14 C15 H15 . . 120.2 ?
C14 C15 C16 . . 119.7(2) ?
C16 C15 H15 . . 120.2 ?
C15 C16 H16 . . 120.7 ?
C15 C16 C17 . . 118.7(2) ?
C17 C16 H16 . . 120.7 ?
N3 C17 C16 . . 121.5(2) ?
N3 C17 C18 . . 115.35(18) ?
C16 C17 C18 . . 123.1(2) ?
N4 C18 C17 . . 115.47(18) ?
N4 C18 C19 . . 121.7(2) ?
C19 C18 C17 . . 122.8(2) ?
C18 C19 H19 . . 120.6 ?
C20 C19 C18 . . 118.8(2) ?
C20 C19 H19 . . 120.6 ?
C19 C20 H20 . . 120.3 ?
C21 C20 C19 . . 119.4(2) ?
C21 C20 H20 . . 120.3 ?
C20 C21 H21 . . 120.0 ?
C20 C21 C22 . . 119.9(2) ?
C22 C21 H21 . . 120.0 ?
N4 C22 C21 . . 120.8(2) ?
N4 C22 C24 . . 116.8(2) ?
C21 C22 C24 . . 122.3(2) ?
C13 C23 H23A . . 109.5 ?
C13 C23 H23B . . 109.5 ?
C13 C23 H23C . . 109.5 ?
H23A C23 H23B . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
C22 C24 H24A . . 109.5 ?
C22 C24 H24B . . 109.5 ?
C22 C24 H24C . . 109.5 ?
H24A C24 H24B . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
F1 Zr1 F1 2_577 . 180.00(9) ?
F1 Zr1 F2 . 2_577 89.69(6) ?
F1 Zr1 F2 . . 90.31(6) ?
F1 Zr1 F2 2_577 . 89.69(6) ?
F1 Zr1 F2 2_577 2_577 90.31(6) ?
F2 Zr1 F2 . 2_577 180.0 ?
F3 Zr1 F1 2_577 . 89.90(6) ?
F3 Zr1 F1 . 2_577 89.90(6) ?
F3 Zr1 F1 . . 90.10(6) ?
F3 Zr1 F1 2_577 2_577 90.10(6) ?
F3 Zr1 F2 2_577 2_577 89.43(5) ?
F3 Zr1 F2 . . 89.43(5) ?
F3 Zr1 F2 . 2_577 90.57(5) ?
F3 Zr1 F2 2_577 . 90.57(5) ?
F3 Zr1 F3 2_577 . 180.0 ?
H1A O1 H1B . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 N1 . 2.0208(16) y
Cu1 N2 . 2.0348(17) y
Cu1 N3 . 2.0123(17) y
Cu1 N4 . 2.0616(18) y
N1 C1 . 1.346(3) ?
N1 C5 . 1.354(2) ?
C1 C2 . 1.390(3) ?
C1 C11 . 1.502(3) ?
N2 C6 . 1.355(2) ?
N2 C10 . 1.346(3) ?
C2 H2 . 0.9500 ?
C2 C3 . 1.380(3) ?
N3 C13 . 1.344(3) ?
N3 C17 . 1.356(3) ?
C3 H3 . 0.9500 ?
C3 C4 . 1.385(3) ?
N4 C18 . 1.355(3) ?
N4 C22 . 1.347(3) ?
C4 H4 . 0.9500 ?
C4 C5 . 1.388(3) ?
C5 C6 . 1.485(3) ?
C6 C7 . 1.391(3) ?
C7 H7 . 0.9500 ?
C7 C8 . 1.384(3) ?
C8 H8 . 0.9500 ?
C8 C9 . 1.378(3) ?
C9 H9 . 0.9500 ?
C9 C10 . 1.396(3) ?
C10 C12 . 1.503(3) ?
C11 H11A . 0.9800 ?
C11 H11B . 0.9800 ?
C11 H11C . 0.9800 ?
C12 H12A . 0.9800 ?
C12 H12B . 0.9800 ?
C12 H12C . 0.9800 ?
C13 C14 . 1.392(3) ?
C13 C23 . 1.490(3) ?
C14 H14 . 0.9500 ?
C14 C15 . 1.379(4) ?
C15 H15 . 0.9500 ?
C15 C16 . 1.379(4) ?
C16 H16 . 0.9500 ?
C16 C17 . 1.392(3) ?
C17 C18 . 1.481(3) ?
C18 C19 . 1.390(3) ?
C19 H19 . 0.9500 ?
C19 C20 . 1.379(4) ?
C20 H20 . 0.9500 ?
C20 C21 . 1.377(4) ?
C21 H21 . 0.9500 ?
C21 C22 . 1.388(3) ?
C22 C24 . 1.500(3) ?
C23 H23A . 0.9800 ?
C23 H23B . 0.9800 ?
C23 H23C . 0.9800 ?
C24 H24A . 0.9800 ?
C24 H24B . 0.9800 ?
C24 H24C . 0.9800 ?
Zr1 F1 . 2.0113(15) y
Zr1 F1 2_577 2.0113(15) ?
Zr1 F2 2_577 2.0183(12) ?
Zr1 F2 . 2.0183(12) y
Zr1 F3 . 1.9955(13) y
Zr1 F3 2_577 1.9955(13) ?
O1 H1A . 0.8699 ?
O1 H1B . 0.8703 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O1 H1B F2 . 0.87 1.47 2.337(4) 177
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Cu1 N1 C1 C2 . . . . 166.88(15) ?
Cu1 N1 C1 C11 . . . . -14.7(3) ?
Cu1 N1 C5 C4 . . . . -167.35(15) ?
Cu1 N1 C5 C6 . . . . 14.0(2) ?
Cu1 N2 C6 C5 . . . . -9.8(2) ?
Cu1 N2 C6 C7 . . . . 172.18(15) ?
Cu1 N2 C10 C9 . . . . -175.40(16) ?
Cu1 N2 C10 C12 . . . . 3.4(3) ?
Cu1 N3 C13 C14 . . . . 170.26(16) ?
Cu1 N3 C13 C23 . . . . -10.0(3) ?
Cu1 N3 C17 C16 . . . . -171.70(16) ?
Cu1 N3 C17 C18 . . . . 9.7(2) ?
Cu1 N4 C18 C17 . . . . -0.4(2) ?
Cu1 N4 C18 C19 . . . . -179.26(16) ?
Cu1 N4 C22 C21 . . . . 177.41(16) ?
Cu1 N4 C22 C24 . . . . -1.9(3) ?
N1 C1 C2 C3 . . . . -0.7(3) ?
N1 C5 C6 N2 . . . . -2.7(3) ?
N1 C5 C6 C7 . . . . 175.24(18) ?
C1 N1 C5 C4 . . . . 2.3(3) ?
C1 N1 C5 C6 . . . . -176.43(18) ?
C1 C2 C3 C4 . . . . 1.2(3) ?
N2 C6 C7 C8 . . . . 4.0(3) ?
C2 C3 C4 C5 . . . . 0.0(3) ?
N3 C13 C14 C15 . . . . 0.7(3) ?
N3 C17 C18 N4 . . . . -6.1(3) ?
N3 C17 C18 C19 . . . . 172.72(19) ?
C3 C4 C5 N1 . . . . -1.7(3) ?
C3 C4 C5 C6 . . . . 176.86(19) ?
N4 C18 C19 C20 . . . . 1.3(3) ?
C4 C5 C6 N2 . . . . 178.58(18) ?
C4 C5 C6 C7 . . . . -3.4(3) ?
C5 N1 C1 C2 . . . . -1.0(3) ?
C5 N1 C1 C11 . . . . 177.37(19) ?
C5 C6 C7 C8 . . . . -173.85(19) ?
C6 N2 C10 C9 . . . . 0.5(3) ?
C6 N2 C10 C12 . . . . 179.4(2) ?
C6 C7 C8 C9 . . . . 0.2(3) ?
C7 C8 C9 C10 . . . . -3.8(3) ?
C8 C9 C10 N2 . . . . 3.6(3) ?
C8 C9 C10 C12 . . . . -175.2(2) ?
C10 N2 C6 C5 . . . . 173.65(18) ?
C10 N2 C6 C7 . . . . -4.4(3) ?
C11 C1 C2 C3 . . . . -179.0(2) ?
C13 N3 C17 C16 . . . . 1.3(3) ?
C13 N3 C17 C18 . . . . -177.34(18) ?
C13 C14 C15 C16 . . . . 1.1(4) ?
C14 C15 C16 C17 . . . . -1.7(3) ?
C15 C16 C17 N3 . . . . 0.5(3) ?
C15 C16 C17 C18 . . . . 179.0(2) ?
C16 C17 C18 N4 . . . . 175.31(19) ?
C16 C17 C18 C19 . . . . -5.9(3) ?
C17 N3 C13 C14 . . . . -1.9(3) ?
C17 N3 C13 C23 . . . . 177.87(19) ?
C17 C18 C19 C20 . . . . -177.4(2) ?
C18 N4 C22 C21 . . . . -0.7(3) ?
C18 N4 C22 C24 . . . . 179.95(19) ?
C18 C19 C20 C21 . . . . -0.2(3) ?
C19 C20 C21 C22 . . . . -1.4(4) ?
C20 C21 C22 N4 . . . . 1.8(3) ?
C20 C21 C22 C24 . . . . -178.8(2) ?
C22 N4 C18 C17 . . . . 177.93(18) ?
C22 N4 C18 C19 . . . . -0.9(3) ?
C23 C13 C14 C15 . . . . -179.0(2) ?

_cod_database_fobs_code 2243876
