#------------------------------------------------------------------------------
#$Date: 2024-04-05 02:39:32 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290988 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/54/7715421.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_7715421
loop_
_publ_author_name
'Fernández-Fariña, Sandra'
'Maneiro, Marcelino'
'Zaragoza, Guillermo'
'Seco, José M'
'Pedrido, Rosa'
'González-Noya, Ana M'
_publ_section_title
;
 Nickel, copper, and zinc dinuclear helicates: how do bulky groups
 influence their architecture?
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5676
_journal_page_last               5685
_journal_paper_doi               10.1039/d4dt00279b
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C86 H104 Cu2 N4 O4, 2(C2 H3 N)'
_chemical_formula_sum            'C90 H110 Cu2 N6 O4'
_chemical_formula_weight         1466.91
_chemical_name_systematic        Cu2(L3)2
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   dual
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_creation_date             2021-06-29T15:40:34-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2023-12-21 deposited with the CCDC.	2024-02-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.8010(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.7738(18)
_cell_length_b                   17.4199(10)
_cell_length_c                   23.6472(11)
_cell_measurement_reflns_used    9948
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.90
_cell_measurement_theta_min      2.20
_cell_measurement_wavelength     0.71073
_cell_volume                     8001.2(9)
_computing_cell_refinement       'APPEX3v2018.7-2 (BRUKER AXS, 2005)'
_computing_data_collection       'APPEX3v2018.7-2 (BRUKER AXS, 2005)'
_computing_data_reduction        'APPEX3v2018.7-2 (BRUKER AXS, 2005)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON III-14'
_diffrn_measurement_method       'omega and phi'
_diffrn_radiation_monochromator  'Incoatec multilayer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0931
_diffrn_reflns_av_unetI/netI     0.037
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            160186
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.279
_diffrn_reflns_theta_min         2.203
_diffrn_source                   'INCOATEC microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.585
_exptl_absorpt_correction_T_max  0.9705
_exptl_absorpt_correction_T_min  0.9227
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS-2016/2'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             3128
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     473
_refine_ls_number_reflns         9930
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.067
_refine_ls_R_factor_gt           0.0513
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0166P)²+26.4634P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.0994
_reflns_Friedel_coverage         0
_reflns_number_gt                8307
_reflns_number_total             9930
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00279b2.cif
_cod_data_source_block           CuLP
_cod_depositor_comments
'Adding full bibliography for 7715415--7715422.cif.'
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               7715421
_shelx_estimated_absorpt_t_min   0.928
_shelx_estimated_absorpt_t_max   0.983
_shelx_shelxl_version_number     2018/3
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.83932(2) 0.61746(2) 0.75293(2) 0.01307(7) Uani 1 1 d . . . . .
O1 O 0.84848(8) 0.56914(9) 0.82578(6) 0.0174(3) Uani 1 1 d . . . . .
O2 O 0.61296(8) 0.70314(9) 0.21094(7) 0.0197(3) Uani 1 1 d . . . . .
N1 N 0.84416(9) 0.51859(10) 0.71378(7) 0.0138(4) Uani 1 1 d . . . . .
N2 N 0.71258(9) 0.67861(10) 0.31044(7) 0.0131(3) Uani 1 1 d . . . . .
N3 N 0.61176(18) 0.77729(18) 0.42841(13) 0.0564(8) Uani 1 1 d . . . . .
C1 C 0.84137(11) 0.49757(12) 0.83837(9) 0.0147(4) Uani 1 1 d . . . . .
C2 C 0.84424(11) 0.47576(13) 0.89783(9) 0.0160(4) Uani 1 1 d . . . . .
C3 C 0.83303(11) 0.40007(13) 0.90951(9) 0.0179(4) Uani 1 1 d . . . . .
H3 H 0.832719 0.386619 0.948392 0.021 Uiso 1 1 calc R U . . .
C4 C 0.82190(11) 0.34059(13) 0.86801(9) 0.0173(4) Uani 1 1 d . . . . .
C5 C 0.82284(12) 0.36109(12) 0.81209(9) 0.0174(4) Uani 1 1 d . . . . .
H5 H 0.817091 0.322413 0.783263 0.021 Uiso 1 1 calc R U . . .
C6 C 0.83215(11) 0.43828(12) 0.79611(9) 0.0145(4) Uani 1 1 d . . . . .
C7 C 0.83785(11) 0.45257(12) 0.73756(9) 0.0147(4) Uani 1 1 d . . . . .
H7 H 0.836905 0.408805 0.713456 0.018 Uiso 1 1 calc R U . . .
C8 C 0.85672(11) 0.52030(12) 0.65605(9) 0.0139(4) Uani 1 1 d . . . . .
C9 C 0.81956(11) 0.47560(12) 0.61219(9) 0.0156(4) Uani 1 1 d . . . . .
H9 H 0.783294 0.443632 0.619617 0.019 Uiso 1 1 calc R U . . .
C10 C 0.83564(11) 0.47787(13) 0.55761(9) 0.0173(4) Uani 1 1 d . . . . .
H10 H 0.810358 0.446876 0.52793 0.021 Uiso 1 1 calc R U . . .
C11 C 0.88833(11) 0.52488(13) 0.54548(9) 0.0171(4) Uani 1 1 d . . . . .
C12 C 0.92326(12) 0.57088(13) 0.58937(9) 0.0185(4) Uani 1 1 d . . . . .
H12 H 0.958528 0.604142 0.581709 0.022 Uiso 1 1 calc R U . . .
C13 C 0.90769(12) 0.56926(12) 0.64432(9) 0.0172(4) Uani 1 1 d . . . . .
H13 H 0.931849 0.601547 0.673688 0.021 Uiso 1 1 calc R U . . .
C14 C 0.90594(12) 0.52587(14) 0.48596(9) 0.0208(5) Uani 1 1 d . . . . .
H14A H 0.911998 0.472312 0.473815 0.025 Uiso 1 1 calc R U . . .
H14B H 0.950456 0.552674 0.487866 0.025 Uiso 1 1 calc R U . . .
C15 C 0.85226(11) 0.56460(13) 0.44064(9) 0.0158(4) Uani 1 1 d . . . . .
C16 C 0.84659(11) 0.54462(12) 0.38310(9) 0.0153(4) Uani 1 1 d . . . . .
H16 H 0.874092 0.504113 0.372806 0.018 Uiso 1 1 calc R U . . .
C17 C 0.80143(11) 0.58284(12) 0.34044(9) 0.0144(4) Uani 1 1 d . . . . .
H17 H 0.798495 0.568776 0.30124 0.017 Uiso 1 1 calc R U . . .
C18 C 0.76049(11) 0.64168(12) 0.35494(9) 0.0134(4) Uani 1 1 d . . . . .
C19 C 0.76485(11) 0.66158(12) 0.41263(9) 0.0153(4) Uani 1 1 d . . . . .
H19 H 0.73632 0.70106 0.422955 0.018 Uiso 1 1 calc R U . . .
C20 C 0.81083(11) 0.62369(13) 0.45488(9) 0.0165(4) Uani 1 1 d . . . . .
H20 H 0.814203 0.638125 0.494046 0.02 Uiso 1 1 calc R U . . .
C21 C 0.70478(11) 0.75263(12) 0.31505(9) 0.0146(4) Uani 1 1 d . . . . .
H21 H 0.734919 0.777318 0.345668 0.018 Uiso 1 1 calc R U . . .
C22 C 0.65590(11) 0.80082(12) 0.27916(9) 0.0138(4) Uani 1 1 d . . . . .
C23 C 0.61083(11) 0.77335(12) 0.22932(9) 0.0147(4) Uani 1 1 d . . . . .
C24 C 0.56098(11) 0.82583(12) 0.19855(9) 0.0137(4) Uani 1 1 d . . . . .
C25 C 0.55830(11) 0.89919(12) 0.22014(9) 0.0148(4) Uani 1 1 d . . . . .
H25 H 0.524281 0.933136 0.200388 0.018 Uiso 1 1 calc R U . . .
C26 C 0.60297(11) 0.92722(12) 0.26985(9) 0.0148(4) Uani 1 1 d . . . . .
C27 C 0.65170(11) 0.87773(12) 0.29757(9) 0.0145(4) Uani 1 1 d . . . . .
H27 H 0.683633 0.895369 0.330084 0.017 Uiso 1 1 calc R U . . .
C28 C 0.86188(12) 0.53628(13) 0.94564(9) 0.0180(4) Uani 1 1 d . . . . .
C29 C 0.81008(13) 0.60270(14) 0.93736(10) 0.0231(5) Uani 1 1 d . . . . .
H29A H 0.822293 0.63952 0.968959 0.035 Uiso 1 1 calc R U . . .
H29B H 0.763736 0.582646 0.937172 0.035 Uiso 1 1 calc R U . . .
H29C H 0.811115 0.628383 0.900662 0.035 Uiso 1 1 calc R U . . .
C30 C 0.86245(14) 0.50201(14) 1.00551(9) 0.0243(5) Uani 1 1 d . . . . .
H30A H 0.875841 0.54168 1.034859 0.036 Uiso 1 1 calc R U . . .
H30B H 0.8955 0.459554 1.012265 0.036 Uiso 1 1 calc R U . . .
H30C H 0.81638 0.482911 1.007643 0.036 Uiso 1 1 calc R U . . .
C31 C 0.93485(12) 0.56650(14) 0.94510(10) 0.0212(5) Uani 1 1 d . . . . .
H31A H 0.946764 0.60591 0.974876 0.032 Uiso 1 1 calc R U . . .
H31B H 0.936432 0.588772 0.907313 0.032 Uiso 1 1 calc R U . . .
H31C H 0.967844 0.524073 0.952766 0.032 Uiso 1 1 calc R U . . .
C32 C 0.80844(13) 0.25874(13) 0.88700(10) 0.0232(5) Uani 1 1 d . . . . .
C33 C 0.73815(16) 0.25691(17) 0.90584(15) 0.0417(8) Uani 1 1 d . . . . .
H33A H 0.730609 0.205944 0.921075 0.063 Uiso 1 1 calc R U . . .
H33B H 0.70169 0.268019 0.872673 0.063 Uiso 1 1 calc R U . . .
H33C H 0.737336 0.295608 0.935789 0.063 Uiso 1 1 calc R U . . .
C34 C 0.86447(16) 0.23396(16) 0.93825(12) 0.0371(7) Uani 1 1 d . . . . .
H34A H 0.855532 0.181251 0.949332 0.056 Uiso 1 1 calc R U . . .
H34B H 0.863775 0.268421 0.970888 0.056 Uiso 1 1 calc R U . . .
H34C H 0.909711 0.236462 0.927076 0.056 Uiso 1 1 calc R U . . .
C35 C 0.80826(16) 0.20066(14) 0.83865(12) 0.0340(6) Uani 1 1 d . . . . .
H35A H 0.802988 0.148766 0.853229 0.051 Uiso 1 1 calc R U . . .
H35B H 0.851791 0.204101 0.824664 0.051 Uiso 1 1 calc R U . . .
H35C H 0.769901 0.211812 0.807004 0.051 Uiso 1 1 calc R U . . .
C36 C 0.51174(12) 0.79847(12) 0.14408(10) 0.0182(5) Uani 1 1 d . . . . .
C37 C 0.46463(13) 0.73579(15) 0.16071(12) 0.0296(6) Uani 1 1 d . . . . .
H37A H 0.433937 0.717059 0.12604 0.044 Uiso 1 1 calc R U . . .
H37B H 0.43713 0.757042 0.187413 0.044 Uiso 1 1 calc R U . . .
H37C H 0.492729 0.693213 0.179291 0.044 Uiso 1 1 calc R U . . .
C38 C 0.55226(13) 0.76777(14) 0.09938(10) 0.0229(5) Uani 1 1 d . . . . .
H38A H 0.520017 0.750283 0.065177 0.034 Uiso 1 1 calc R U . . .
H38B H 0.581278 0.724727 0.115929 0.034 Uiso 1 1 calc R U . . .
H38C H 0.581333 0.808734 0.088548 0.034 Uiso 1 1 calc R U . . .
C39 C 0.46629(14) 0.86340(14) 0.11535(11) 0.0298(6) Uani 1 1 d . . . . .
H39A H 0.435448 0.843765 0.081085 0.045 Uiso 1 1 calc R U . . .
H39B H 0.495259 0.904175 0.104095 0.045 Uiso 1 1 calc R U . . .
H39C H 0.438934 0.884054 0.142384 0.045 Uiso 1 1 calc R U . . .
C40 C 0.59277(11) 1.00915(12) 0.29055(9) 0.0164(4) Uani 1 1 d . . . . .
C41 C 0.59537(13) 1.06717(13) 0.24179(10) 0.0225(5) Uani 1 1 d . . . . .
H41A H 0.587176 1.11902 0.255102 0.034 Uiso 1 1 calc R U . . .
H41B H 0.559831 1.054274 0.208384 0.034 Uiso 1 1 calc R U . . .
H41C H 0.640772 1.065092 0.230885 0.034 Uiso 1 1 calc R U . . .
C42 C 0.52194(13) 1.01340(14) 0.30862(12) 0.0272(5) Uani 1 1 d . . . . .
H42A H 0.514617 1.065326 0.322234 0.041 Uiso 1 1 calc R U . . .
H42B H 0.520382 0.976449 0.339599 0.041 Uiso 1 1 calc R U . . .
H42C H 0.485766 1.001115 0.275512 0.041 Uiso 1 1 calc R U . . .
C43 C 0.64829(13) 1.03189(13) 0.34158(10) 0.0215(5) Uani 1 1 d . . . . .
H43A H 0.639285 1.08397 0.353992 0.032 Uiso 1 1 calc R U . . .
H43B H 0.693437 1.030382 0.330181 0.032 Uiso 1 1 calc R U . . .
H43C H 0.64787 0.995953 0.373398 0.032 Uiso 1 1 calc R U . . .
C44 C 0.56521(17) 0.78501(17) 0.39229(13) 0.0383(7) Uani 1 1 d . . . . .
C45 C 0.50639(16) 0.7931(2) 0.34544(14) 0.0447(8) Uani 1 1 d . . . . .
H45A H 0.471472 0.825501 0.357961 0.067 Uiso 1 1 calc R U . . .
H45B H 0.486794 0.742315 0.334548 0.067 Uiso 1 1 calc R U . . .
H45C H 0.521279 0.816787 0.312239 0.067 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 '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 0.006 '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'
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
O2 Cu1 O1 89.15(7) 2_656 . ?
O2 Cu1 N2 93.56(7) 2_656 2_656 ?
O1 Cu1 N2 151.84(7) . 2_656 ?
O2 Cu1 N1 147.51(8) 2_656 . ?
O1 Cu1 N1 91.96(7) . . ?
N2 Cu1 N1 100.40(7) 2_656 . ?
C1 O1 Cu1 129.82(14) . . ?
C23 O2 Cu1 129.67(14) . 2_656 ?
C7 N1 C8 118.66(18) . . ?
C7 N1 Cu1 123.76(15) . . ?
C8 N1 Cu1 117.57(13) . . ?
C21 N2 C18 117.07(18) . . ?
C21 N2 Cu1 123.12(15) . 2_656 ?
C18 N2 Cu1 119.79(13) . 2_656 ?
O1 C1 C6 122.79(19) . . ?
O1 C1 C2 119.33(19) . . ?
C6 C1 C2 117.87(19) . . ?
C3 C2 C1 118.0(2) . . ?
C3 C2 C28 122.23(19) . . ?
C1 C2 C28 119.78(19) . . ?
C2 C3 C4 125.0(2) . . ?
C2 C3 H3 117.5 . . ?
C4 C3 H3 117.5 . . ?
C5 C4 C3 116.7(2) . . ?
C5 C4 C32 123.9(2) . . ?
C3 C4 C32 119.4(2) . . ?
C4 C5 C6 121.9(2) . . ?
C4 C5 H5 119 . . ?
C6 C5 H5 119 . . ?
C5 C6 C1 120.43(19) . . ?
C5 C6 C7 117.40(19) . . ?
C1 C6 C7 121.95(19) . . ?
N1 C7 C6 127.2(2) . . ?
N1 C7 H7 116.4 . . ?
C6 C7 H7 116.4 . . ?
C13 C8 C9 119.8(2) . . ?
C13 C8 N1 117.74(19) . . ?
C9 C8 N1 122.48(19) . . ?
C10 C9 C8 119.8(2) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C9 C10 C11 121.2(2) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C12 C11 C10 118.1(2) . . ?
C12 C11 C14 121.4(2) . . ?
C10 C11 C14 120.6(2) . . ?
C11 C12 C13 121.4(2) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C8 C13 C12 119.7(2) . . ?
C8 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C11 C14 C15 114.19(18) . . ?
C11 C14 H14A 108.7 . . ?
C15 C14 H14A 108.7 . . ?
C11 C14 H14B 108.7 . . ?
C15 C14 H14B 108.7 . . ?
H14A C14 H14B 107.6 . . ?
C16 C15 C20 118.56(19) . . ?
C16 C15 C14 119.9(2) . . ?
C20 C15 C14 121.46(19) . . ?
C17 C16 C15 121.0(2) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C16 C17 C18 120.06(19) . . ?
C16 C17 H17 120 . . ?
C18 C17 H17 120 . . ?
C17 C18 C19 119.54(19) . . ?
C17 C18 N2 119.14(18) . . ?
C19 C18 N2 121.27(19) . . ?
C20 C19 C18 119.9(2) . . ?
C20 C19 H19 120 . . ?
C18 C19 H19 120 . . ?
C19 C20 C15 120.9(2) . . ?
C19 C20 H20 119.6 . . ?
C15 C20 H20 119.6 . . ?
N2 C21 C22 127.3(2) . . ?
N2 C21 H21 116.3 . . ?
C22 C21 H21 116.3 . . ?
C27 C22 C23 120.65(19) . . ?
C27 C22 C21 116.38(19) . . ?
C23 C22 C21 122.88(19) . . ?
O2 C23 C22 122.62(19) . . ?
O2 C23 C24 119.38(19) . . ?
C22 C23 C24 118.01(19) . . ?
C25 C24 C23 118.12(19) . . ?
C25 C24 C36 122.30(19) . . ?
C23 C24 C36 119.56(18) . . ?
C24 C25 C26 124.3(2) . . ?
C24 C25 H25 117.8 . . ?
C26 C25 H25 117.8 . . ?
C27 C26 C25 117.02(19) . . ?
C27 C26 C40 123.87(19) . . ?
C25 C26 C40 119.08(19) . . ?
C26 C27 C22 121.8(2) . . ?
C26 C27 H27 119.1 . . ?
C22 C27 H27 119.1 . . ?
C29 C28 C30 107.49(19) . . ?
C29 C28 C2 111.68(18) . . ?
C30 C28 C2 111.91(19) . . ?
C29 C28 C31 110.23(19) . . ?
C30 C28 C31 107.22(18) . . ?
C2 C28 C31 108.21(18) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C35 C32 C4 111.92(19) . . ?
C35 C32 C33 109.2(2) . . ?
C4 C32 C33 108.7(2) . . ?
C35 C32 C34 107.7(2) . . ?
C4 C32 C34 110.6(2) . . ?
C33 C32 C34 108.8(2) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C39 C36 C37 107.9(2) . . ?
C39 C36 C38 106.96(19) . . ?
C37 C36 C38 110.4(2) . . ?
C39 C36 C24 111.81(18) . . ?
C37 C36 C24 109.00(19) . . ?
C38 C36 C24 110.73(18) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C43 C40 C26 112.10(18) . . ?
C43 C40 C42 108.99(19) . . ?
C26 C40 C42 108.28(18) . . ?
C43 C40 C41 107.57(19) . . ?
C26 C40 C41 110.27(18) . . ?
C42 C40 C41 109.60(19) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N3 C44 C45 178.5(4) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 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
Cu1 O2 1.8829(15) 2_656 ?
Cu1 O1 1.8952(15) . ?
Cu1 N2 1.9640(17) 2_656 ?
Cu1 N1 1.9661(17) . ?
O1 C1 1.296(3) . ?
O2 C23 1.301(3) . ?
N1 C7 1.296(3) . ?
N1 C8 1.433(3) . ?
N2 C21 1.306(3) . ?
N2 C18 1.430(3) . ?
N3 C44 1.140(4) . ?
C1 C6 1.425(3) . ?
C1 C2 1.447(3) . ?
C2 C3 1.374(3) . ?
C2 C28 1.537(3) . ?
C3 C4 1.416(3) . ?
C3 H3 0.95 . ?
C4 C5 1.373(3) . ?
C4 C32 1.533(3) . ?
C5 C6 1.418(3) . ?
C5 H5 0.95 . ?
C6 C7 1.432(3) . ?
C7 H7 0.95 . ?
C8 C13 1.388(3) . ?
C8 C9 1.392(3) . ?
C9 C10 1.386(3) . ?
C9 H9 0.95 . ?
C10 C11 1.397(3) . ?
C10 H10 0.95 . ?
C11 C12 1.388(3) . ?
C11 C14 1.512(3) . ?
C12 C13 1.390(3) . ?
C12 H12 0.95 . ?
C13 H13 0.95 . ?
C14 C15 1.518(3) . ?
C14 H14A 0.99 . ?
C14 H14B 0.99 . ?
C15 C16 1.389(3) . ?
C15 C20 1.395(3) . ?
C16 C17 1.386(3) . ?
C16 H16 0.95 . ?
C17 C18 1.388(3) . ?
C17 H17 0.95 . ?
C18 C19 1.394(3) . ?
C19 C20 1.386(3) . ?
C19 H19 0.95 . ?
C20 H20 0.95 . ?
C21 C22 1.432(3) . ?
C21 H21 0.95 . ?
C22 C27 1.416(3) . ?
C22 C23 1.421(3) . ?
C23 C24 1.438(3) . ?
C24 C25 1.381(3) . ?
C24 C36 1.538(3) . ?
C25 C26 1.418(3) . ?
C25 H25 0.95 . ?
C26 C27 1.366(3) . ?
C26 C40 1.534(3) . ?
C27 H27 0.95 . ?
C28 C29 1.533(3) . ?
C28 C30 1.535(3) . ?
C28 C31 1.538(3) . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?
C32 C35 1.526(3) . ?
C32 C33 1.537(4) . ?
C32 C34 1.543(4) . ?
C33 H33A 0.98 . ?
C33 H33B 0.98 . ?
C33 H33C 0.98 . ?
C34 H34A 0.98 . ?
C34 H34B 0.98 . ?
C34 H34C 0.98 . ?
C35 H35A 0.98 . ?
C35 H35B 0.98 . ?
C35 H35C 0.98 . ?
C36 C39 1.523(3) . ?
C36 C37 1.534(3) . ?
C36 C38 1.537(3) . ?
C37 H37A 0.98 . ?
C37 H37B 0.98 . ?
C37 H37C 0.98 . ?
C38 H38A 0.98 . ?
C38 H38B 0.98 . ?
C38 H38C 0.98 . ?
C39 H39A 0.98 . ?
C39 H39B 0.98 . ?
C39 H39C 0.98 . ?
C40 C43 1.524(3) . ?
C40 C42 1.541(3) . ?
C40 C41 1.541(3) . ?
C41 H41A 0.98 . ?
C41 H41B 0.98 . ?
C41 H41C 0.98 . ?
C42 H42A 0.98 . ?
C42 H42B 0.98 . ?
C42 H42C 0.98 . ?
C43 H43A 0.98 . ?
C43 H43B 0.98 . ?
C43 H43C 0.98 . ?
C44 C45 1.455(4) . ?
C45 H45A 0.98 . ?
C45 H45B 0.98 . ?
C45 H45C 0.98 . ?
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
O2 Cu1 O1 C1 -163.04(19) 2_656 . . . ?
N2 Cu1 O1 C1 101.0(2) 2_656 . . . ?
N1 Cu1 O1 C1 -15.52(19) . . . . ?
Cu1 O1 C1 C6 7.6(3) . . . . ?
Cu1 O1 C1 C2 -173.75(15) . . . . ?
O1 C1 C2 C3 176.7(2) . . . . ?
C6 C1 C2 C3 -4.5(3) . . . . ?
O1 C1 C2 C28 -5.3(3) . . . . ?
C6 C1 C2 C28 173.42(19) . . . . ?
C1 C2 C3 C4 3.1(3) . . . . ?
C28 C2 C3 C4 -174.8(2) . . . . ?
C2 C3 C4 C5 0.3(3) . . . . ?
C2 C3 C4 C32 -178.7(2) . . . . ?
C3 C4 C5 C6 -2.1(3) . . . . ?
C32 C4 C5 C6 176.8(2) . . . . ?
C4 C5 C6 C1 0.4(3) . . . . ?
C4 C5 C6 C7 175.1(2) . . . . ?
O1 C1 C6 C5 -178.4(2) . . . . ?
C2 C1 C6 C5 3.0(3) . . . . ?
O1 C1 C6 C7 7.2(3) . . . . ?
C2 C1 C6 C7 -171.5(2) . . . . ?
C8 N1 C7 C6 173.2(2) . . . . ?
Cu1 N1 C7 C6 -5.5(3) . . . . ?
C5 C6 C7 N1 177.5(2) . . . . ?
C1 C6 C7 N1 -7.9(4) . . . . ?
C7 N1 C8 C13 -134.2(2) . . . . ?
Cu1 N1 C8 C13 44.6(2) . . . . ?
C7 N1 C8 C9 46.4(3) . . . . ?
Cu1 N1 C8 C9 -134.82(18) . . . . ?
C13 C8 C9 C10 2.7(3) . . . . ?
N1 C8 C9 C10 -177.87(19) . . . . ?
C8 C9 C10 C11 -0.6(3) . . . . ?
C9 C10 C11 C12 -1.5(3) . . . . ?
C9 C10 C11 C14 179.1(2) . . . . ?
C10 C11 C12 C13 1.5(3) . . . . ?
C14 C11 C12 C13 -179.2(2) . . . . ?
C9 C8 C13 C12 -2.7(3) . . . . ?
N1 C8 C13 C12 177.80(19) . . . . ?
C11 C12 C13 C8 0.6(3) . . . . ?
C12 C11 C14 C15 -108.1(2) . . . . ?
C10 C11 C14 C15 71.2(3) . . . . ?
C11 C14 C15 C16 -154.7(2) . . . . ?
C11 C14 C15 C20 29.4(3) . . . . ?
C20 C15 C16 C17 0.7(3) . . . . ?
C14 C15 C16 C17 -175.4(2) . . . . ?
C15 C16 C17 C18 -0.6(3) . . . . ?
C16 C17 C18 C19 -0.4(3) . . . . ?
C16 C17 C18 N2 -177.90(19) . . . . ?
C21 N2 C18 C17 -141.8(2) . . . . ?
Cu1 N2 C18 C17 39.5(2) 2_656 . . . ?
C21 N2 C18 C19 40.7(3) . . . . ?
Cu1 N2 C18 C19 -137.97(17) 2_656 . . . ?
C17 C18 C19 C20 1.3(3) . . . . ?
N2 C18 C19 C20 178.7(2) . . . . ?
C18 C19 C20 C15 -1.2(3) . . . . ?
C16 C15 C20 C19 0.2(3) . . . . ?
C14 C15 C20 C19 176.2(2) . . . . ?
C18 N2 C21 C22 -173.9(2) . . . . ?
Cu1 N2 C21 C22 4.7(3) 2_656 . . . ?
N2 C21 C22 C27 172.0(2) . . . . ?
N2 C21 C22 C23 -4.6(4) . . . . ?
Cu1 O2 C23 C22 11.0(3) 2_656 . . . ?
Cu1 O2 C23 C24 -168.80(15) 2_656 . . . ?
C27 C22 C23 O2 -180.0(2) . . . . ?
C21 C22 C23 O2 -3.5(3) . . . . ?
C27 C22 C23 C24 -0.2(3) . . . . ?
C21 C22 C23 C24 176.2(2) . . . . ?
O2 C23 C24 C25 177.8(2) . . . . ?
C22 C23 C24 C25 -2.0(3) . . . . ?
O2 C23 C24 C36 -0.8(3) . . . . ?
C22 C23 C24 C36 179.43(19) . . . . ?
C23 C24 C25 C26 2.0(3) . . . . ?
C36 C24 C25 C26 -179.4(2) . . . . ?
C24 C25 C26 C27 0.2(3) . . . . ?
C24 C25 C26 C40 -177.8(2) . . . . ?
C25 C26 C27 C22 -2.6(3) . . . . ?
C40 C26 C27 C22 175.3(2) . . . . ?
C23 C22 C27 C26 2.6(3) . . . . ?
C21 C22 C27 C26 -174.1(2) . . . . ?
C3 C2 C28 C29 -122.6(2) . . . . ?
C1 C2 C28 C29 59.5(3) . . . . ?
C3 C2 C28 C30 -2.1(3) . . . . ?
C1 C2 C28 C30 -179.9(2) . . . . ?
C3 C2 C28 C31 115.9(2) . . . . ?
C1 C2 C28 C31 -62.0(3) . . . . ?
C5 C4 C32 C35 9.6(3) . . . . ?
C3 C4 C32 C35 -171.5(2) . . . . ?
C5 C4 C32 C33 -111.0(3) . . . . ?
C3 C4 C32 C33 67.8(3) . . . . ?
C5 C4 C32 C34 129.7(3) . . . . ?
C3 C4 C32 C34 -51.5(3) . . . . ?
C25 C24 C36 C39 5.4(3) . . . . ?
C23 C24 C36 C39 -176.1(2) . . . . ?
C25 C24 C36 C37 -113.8(2) . . . . ?
C23 C24 C36 C37 64.7(3) . . . . ?
C25 C24 C36 C38 124.5(2) . . . . ?
C23 C24 C36 C38 -56.9(3) . . . . ?
C27 C26 C40 C43 6.4(3) . . . . ?
C25 C26 C40 C43 -175.71(19) . . . . ?
C27 C26 C40 C42 -113.8(2) . . . . ?
C25 C26 C40 C42 64.0(3) . . . . ?
C27 C26 C40 C41 126.2(2) . . . . ?
C25 C26 C40 C41 -55.9(3) . . . . ?
