#------------------------------------------------------------------------------
#$Date: 2022-01-29 01:51:55 +0200 (Sat, 29 Jan 2022) $
#$Revision: 272327 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/93/7709380.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_7709380
loop_
_publ_author_name
'Costes, Jean-Pierre'
'Duhayon, Carine'
'Vendier, Laure'
'Wernsdorfer, Wolfgang'
_publ_section_title
;
 Structural determinations and magnetic properties of a “chiral at
 metal” complex and its resulting [Cu--Ln]2 compounds
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT04249A
_journal_year                    2022
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C18 H17 Cu N2 O4, C5 H12 N'
_chemical_formula_sum            'C23 H29 Cu N3 O4'
_chemical_formula_weight         475.03
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2021-12-01 deposited with the CCDC.	2022-01-24 downloaded from the CCDC.
;
_cell_angle_alpha                90.405(14)
_cell_angle_beta                 100.814(15)
_cell_angle_gamma                109.515(14)
_cell_formula_units_Z            4
_cell_length_a                   10.8680(14)
_cell_length_b                   13.7058(15)
_cell_length_c                   15.7502(19)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      26.05
_cell_measurement_theta_min      1.65
_cell_measurement_wavelength     0.71073
_cell_volume                     2165.9(5)
_computing_cell_refinement       'Stoe IPDS software (Stoe, 1996)'
_computing_data_collection       'Stoe IPDS software (Stoe, 1996)'
_computing_data_reduction        'XRED (Stoe, 1.08, 1996)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      180
_diffrn_measured_fraction_theta_full 0.924
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_device       'Stoe IPDS'
_diffrn_measurement_method       φ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0855
_diffrn_reflns_av_unetI/netI     0.083
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21546
_diffrn_reflns_theta_full        26.15
_diffrn_reflns_theta_max         26.15
_diffrn_reflns_theta_min         1.98
_diffrn_standards_decay_%        0.1
_diffrn_standards_interval_time  4
_diffrn_standards_number         200
_exptl_absorpt_coefficient_mu    1.044
_exptl_absorpt_correction_T_max  0.848
_exptl_absorpt_correction_T_min  0.663
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
        (See: Walker, N. & Stuart, D. (1983) Acta Cryst. A39, 158-166)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       stick
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.483
_refine_diff_density_min         -1.235
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         7993
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.1013
_refine_ls_R_factor_gt           0.0725
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1534P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1887
_refine_ls_wR_factor_ref         0.2174
_reflns_number_gt                5209
_reflns_number_total             7993
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            d1dt04249a2.cif
_cod_data_source_block           jpc270209
_cod_database_code               7709380
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6697(6) 0.0929(5) 0.3011(3) 0.0417(12) Uani 1 1 d . . .
H1 H 0.5701 0.0657 0.2908 0.05 Uiso 1 1 calc R . .
C2 C 0.7239(6) 0.0050(5) 0.3186(3) 0.0445(13) Uani 1 1 d . . .
H2A H 0.6718 -0.0441 0.3553 0.053 Uiso 1 1 calc R . .
H2B H 0.7166 -0.0333 0.2633 0.053 Uiso 1 1 calc R . .
C3 C 0.7157(7) 0.1505(5) 0.2238(4) 0.0548(16) Uani 1 1 d . . .
H3A H 0.6723 0.2025 0.2109 0.082 Uiso 1 1 calc R . .
H3B H 0.6916 0.101 0.1732 0.082 Uiso 1 1 calc R . .
H3C H 0.8126 0.1851 0.2378 0.082 Uiso 1 1 calc R . .
C4 C 0.6547(5) 0.2164(5) 0.4035(3) 0.0417(13) Uani 1 1 d . . .
H4 H 0.5639 0.1962 0.3749 0.05 Uiso 1 1 calc R . .
C5 C 0.7016(5) 0.3003(5) 0.4714(3) 0.0401(12) Uani 1 1 d . . .
C6 C 0.6142(6) 0.3503(5) 0.4844(4) 0.0490(15) Uani 1 1 d . . .
H6 H 0.5252 0.325 0.4524 0.059 Uiso 1 1 calc R . .
C7 C 0.6531(6) 0.4359(5) 0.5428(4) 0.0499(15) Uani 1 1 d . . .
H7 H 0.5907 0.4673 0.5527 0.06 Uiso 1 1 calc R . .
C8 C 0.7862(6) 0.4756(5) 0.5873(3) 0.0473(14) Uani 1 1 d . . .
H8 H 0.8152 0.536 0.626 0.057 Uiso 1 1 calc R . .
C9 C 0.8741(5) 0.4279(5) 0.5754(3) 0.0391(12) Uani 1 1 d . . .
C10 C 0.8363(5) 0.3360(4) 0.5191(3) 0.0353(11) Uani 1 1 d . . .
C11 C 1.0563(6) 0.5598(5) 0.6647(3) 0.0467(13) Uani 1 1 d . . .
H11A H 1.041 0.6137 0.6279 0.07 Uiso 1 1 calc R . .
H11B H 1.152 0.5776 0.6874 0.07 Uiso 1 1 calc R . .
H11C H 1.0099 0.555 0.713 0.07 Uiso 1 1 calc R . .
C12 C 0.9344(5) -0.0144(4) 0.3654(3) 0.0363(12) Uani 1 1 d . . .
C13 C 1.0782(5) 0.0278(4) 0.4086(3) 0.0354(11) Uani 1 1 d . . .
C14 C 1.1532(6) -0.0370(5) 0.4010(3) 0.0432(13) Uani 1 1 d . . .
H14 H 1.1097 -0.1032 0.3702 0.052 Uiso 1 1 calc R . .
C15 C 1.2872(6) -0.0079(5) 0.4366(4) 0.0512(15) Uani 1 1 d . . .
H15 H 1.3349 -0.0536 0.4309 0.061 Uiso 1 1 calc R . .
C16 C 1.3511(6) 0.0882(5) 0.4804(3) 0.0460(13) Uani 1 1 d . . .
H16 H 1.4438 0.1096 0.5044 0.055 Uiso 1 1 calc R . .
C17 C 1.2811(6) 0.1534(5) 0.4895(3) 0.0422(12) Uani 1 1 d . . .
H17 H 1.3273 0.2198 0.5196 0.051 Uiso 1 1 calc R . .
C18 C 1.1433(5) 0.1254(4) 0.4558(3) 0.0363(11) Uani 1 1 d . . .
C19 C 0.7188(6) 0.3527(5) 0.8187(4) 0.0482(14) Uani 1 1 d . . .
H19A H 0.7115 0.3878 0.7642 0.058 Uiso 1 1 calc R . .
H19B H 0.6702 0.3762 0.8571 0.058 Uiso 1 1 calc R . .
C20 C 0.6568(6) 0.2350(5) 0.7988(4) 0.0501(14) Uani 1 1 d . . .
H20 H 0.558 0.213 0.7936 0.06 Uiso 1 1 calc R . .
C21 C 0.6877(8) 0.2008(6) 0.7163(4) 0.0672(19) Uani 1 1 d . . .
H21A H 0.7831 0.2112 0.7251 0.101 Uiso 1 1 calc R . .
H21B H 0.6642 0.2419 0.6694 0.101 Uiso 1 1 calc R . .
H21C H 0.636 0.1271 0.7009 0.101 Uiso 1 1 calc R . .
C22 C 0.6443(6) 0.0979(5) 0.8939(4) 0.0459(13) Uani 1 1 d . . .
H22 H 0.5544 0.0686 0.8637 0.055 Uiso 1 1 calc R . .
C23 C 0.6909(5) 0.0399(4) 0.9598(3) 0.0410(12) Uani 1 1 d . . .
C24 C 0.8223(5) 0.0754(4) 1.0114(3) 0.0359(11) Uani 1 1 d . . .
C25 C 0.8572(5) 0.0056(4) 1.0681(3) 0.0376(12) Uani 1 1 d . . .
C26 C 0.7668(6) -0.0885(4) 1.0798(3) 0.0428(13) Uani 1 1 d . . .
H26 H 0.7928 -0.1322 1.1207 0.051 Uiso 1 1 calc R . .
C27 C 0.6362(6) -0.1198(5) 1.0315(4) 0.0504(14) Uani 1 1 d . . .
H27 H 0.573 -0.1841 1.0404 0.06 Uiso 1 1 calc R . .
C28 C 0.5998(6) -0.0587(5) 0.9721(4) 0.0528(15) Uani 1 1 d . . .
H28 H 0.512 -0.0819 0.938 0.063 Uiso 1 1 calc R . .
C29 C 1.0367(6) -0.0316(5) 1.1594(4) 0.0459(13) Uani 1 1 d . . .
H29A H 0.991 -0.0499 1.208 0.069 Uiso 1 1 calc R . .
H29B H 1.1329 -0.0004 1.1815 0.069 Uiso 1 1 calc R . .
H29C H 1.0184 -0.0943 1.1219 0.069 Uiso 1 1 calc R . .
C30 C 0.9325(5) 0.4808(4) 0.8653(3) 0.0366(12) Uani 1 1 d . . .
C31 C 1.0759(5) 0.5127(4) 0.9082(3) 0.0359(11) Uani 1 1 d . . .
C32 C 1.1542(6) 0.6173(5) 0.9033(3) 0.0418(12) Uani 1 1 d . . .
H32 H 1.1119 0.6623 0.8754 0.05 Uiso 1 1 calc R . .
C33 C 1.2885(6) 0.6567(5) 0.9372(3) 0.0473(14) Uani 1 1 d . . .
H33 H 1.338 0.7277 0.9337 0.057 Uiso 1 1 calc R . .
C34 C 1.3510(6) 0.5898(5) 0.9771(3) 0.0450(13) Uani 1 1 d . . .
H34 H 1.4444 0.6151 0.9991 0.054 Uiso 1 1 calc R . .
C35 C 1.2790(6) 0.4887(5) 0.9847(3) 0.0423(12) Uani 1 1 d . . .
H35 H 1.3238 0.4452 1.0125 0.051 Uiso 1 1 calc R . .
C36 C 1.1396(5) 0.4463(4) 0.9524(3) 0.0349(11) Uani 1 1 d . . .
C50 C 1.1424(4) 0.3058(4) 0.6439(2) 0.0238(9) Uani 1 1 d . . .
H50A H 1.1496 0.2366 0.6343 0.029 Uiso 1 1 calc R . .
H50B H 1.0602 0.307 0.605 0.029 Uiso 1 1 calc R . .
C51 C 1.1298(5) 0.3200(4) 0.7362(3) 0.0385(12) Uani 1 1 d . . .
H51A H 1.0535 0.2622 0.7487 0.046 Uiso 1 1 calc R . .
H51B H 1.1135 0.3858 0.7453 0.046 Uiso 1 1 calc R . .
C52 C 1.2569(6) 0.3222(5) 0.7964(3) 0.0467(14) Uani 1 1 d . . .
H52A H 1.2694 0.2545 0.79 0.056 Uiso 1 1 calc R . .
H52B H 1.2498 0.3337 0.8571 0.056 Uiso 1 1 calc R . .
C53 C 1.3767(6) 0.4079(5) 0.7765(4) 0.0528(15) Uani 1 1 d . . .
H53A H 1.4589 0.406 0.815 0.063 Uiso 1 1 calc R . .
H53B H 1.368 0.4762 0.7878 0.063 Uiso 1 1 calc R . .
C54 C 1.3869(6) 0.3947(5) 0.6822(4) 0.0536(15) Uani 1 1 d . . .
H54A H 1.4602 0.4548 0.6692 0.064 Uiso 1 1 calc R . .
H54B H 1.4092 0.3314 0.6736 0.064 Uiso 1 1 calc R . .
C55 C 1.3843(6) 0.2915(5) 1.2561(4) 0.0520(15) Uani 1 1 d . . .
H55A H 1.4713 0.3369 1.2901 0.062 Uiso 1 1 calc R . .
H55B H 1.3767 0.2184 1.2648 0.062 Uiso 1 1 calc R . .
C56 C 1.2706(6) 0.3151(5) 1.2872(3) 0.0455(13) Uani 1 1 d . . .
H56A H 1.2741 0.3014 1.3491 0.055 Uiso 1 1 calc R . .
H56B H 1.2818 0.3893 1.2817 0.055 Uiso 1 1 calc R . .
C57 C 1.1354(5) 0.2478(5) 1.2336(3) 0.0391(12) Uani 1 1 d . . .
H57A H 1.1208 0.1736 1.2423 0.047 Uiso 1 1 calc R . .
H57B H 1.0632 0.2658 1.2525 0.047 Uiso 1 1 calc R . .
C58 C 1.1333(4) 0.2663(4) 1.1394(2) 0.0236(9) Uani 1 1 d . . .
H58A H 1.0469 0.2212 1.1045 0.028 Uiso 1 1 calc R . .
H58B H 1.1404 0.3393 1.1309 0.028 Uiso 1 1 calc R . .
C59 C 1.2426(5) 0.2455(4) 1.1077(3) 0.0375(11) Uani 1 1 d . . .
H59A H 1.2385 0.2613 1.0463 0.045 Uiso 1 1 calc R . .
H59B H 1.2315 0.171 1.1111 0.045 Uiso 1 1 calc R . .
N1 N 0.7245(5) 0.1677(4) 0.3790(3) 0.0407(10) Uani 1 1 d . . .
N2 N 0.8630(4) 0.0485(3) 0.3627(2) 0.0367(10) Uani 1 1 d . . .
N3 N 0.8584(4) 0.3802(4) 0.8607(2) 0.0364(10) Uani 1 1 d . . .
N4 N 0.7145(5) 0.1867(4) 0.8724(3) 0.0450(11) Uani 1 1 d . . .
N5 N 1.2591(6) 0.3861(5) 0.6200(3) 0.0613(14) Uani 1 1 d . . .
H5A H 1.2466 0.4492 0.6203 0.074 Uiso 1 1 calc R . .
H5B H 1.2656 0.3692 0.5648 0.074 Uiso 1 1 calc R . .
N6 N 1.3760(6) 0.3102(5) 1.1607(4) 0.0652(15) Uani 1 1 d . . .
H6A H 1.3896 0.3793 1.1535 0.078 Uiso 1 1 calc R . .
H6B H 1.4422 0.2939 1.1413 0.078 Uiso 1 1 calc R . .
O1 O 0.9230(4) 0.2912(3) 0.5130(2) 0.0383(8) Uani 1 1 d . . .
O2 O 1.0869(4) 0.1936(3) 0.4713(2) 0.0398(8) Uani 1 1 d . . .
O3 O 1.0067(4) 0.4628(3) 0.6149(2) 0.0449(9) Uani 1 1 d . . .
O4 O 0.8851(4) -0.1052(3) 0.3301(2) 0.0439(9) Uani 1 1 d . . .
O5 O 1.0781(4) 0.3480(3) 0.9657(2) 0.0401(8) Uani 1 1 d . . .
O6 O 0.9124(3) 0.1669(3) 1.0072(2) 0.0370(8) Uani 1 1 d . . .
O7 O 0.9896(4) 0.0411(3) 1.1105(2) 0.0445(9) Uani 1 1 d . . .
O8 O 0.8866(4) 0.5474(3) 0.8317(2) 0.0426(9) Uani 1 1 d . . .
Cu1 Cu 0.90361(6) 0.17362(5) 0.43411(3) 0.0346(2) Uani 1 1 d . . .
Cu2 Cu 0.89484(6) 0.27380(5) 0.92875(3) 0.0345(2) Uani 1 1 d . . .
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
N1 C1 C2 107.2(4) . . ?
N1 C1 C3 107.7(5) . . ?
C2 C1 C3 111.5(5) . . ?
N1 C1 H1 110.1 . . ?
C2 C1 H1 110.1 . . ?
C3 C1 H1 110.1 . . ?
N2 C2 C1 108.6(5) . . ?
N2 C2 H2A 110 . . ?
C1 C2 H2A 110 . . ?
N2 C2 H2B 110 . . ?
C1 C2 H2B 110 . . ?
H2A C2 H2B 108.4 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 C5 125.7(5) . . ?
N1 C4 H4 117.1 . . ?
C5 C4 H4 117.1 . . ?
C6 C5 C10 120.5(5) . . ?
C6 C5 C4 117.7(5) . . ?
C10 C5 C4 121.6(5) . . ?
C7 C6 C5 121.8(5) . . ?
C7 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
C6 C7 C8 118.9(5) . . ?
C6 C7 H7 120.6 . . ?
C8 C7 H7 120.6 . . ?
C9 C8 C7 120.3(6) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C8 C9 O3 124.2(5) . . ?
C8 C9 C10 122.6(5) . . ?
O3 C9 C10 113.3(4) . . ?
O1 C10 C9 119.9(5) . . ?
O1 C10 C5 124.3(5) . . ?
C9 C10 C5 115.7(4) . . ?
O3 C11 H11A 109.5 . . ?
O3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
O3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O4 C12 N2 121.9(5) . . ?
O4 C12 C13 120.1(5) . . ?
N2 C12 C13 117.9(5) . . ?
C14 C13 C18 118.4(5) . . ?
C14 C13 C12 115.9(5) . . ?
C18 C13 C12 125.7(5) . . ?
C15 C14 C13 122.4(5) . . ?
C15 C14 H14 118.8 . . ?
C13 C14 H14 118.8 . . ?
C16 C15 C14 119.1(6) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C15 C16 C17 120.2(6) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C16 C17 C18 122.3(5) . . ?
C16 C17 H17 118.8 . . ?
C18 C17 H17 118.8 . . ?
O2 C18 C17 116.4(5) . . ?
O2 C18 C13 126.0(5) . . ?
C17 C18 C13 117.6(5) . . ?
N3 C19 C20 109.8(5) . . ?
N3 C19 H19A 109.7 . . ?
C20 C19 H19A 109.7 . . ?
N3 C19 H19B 109.7 . . ?
C20 C19 H19B 109.7 . . ?
H19A C19 H19B 108.2 . . ?
N4 C20 C21 109.2(5) . . ?
N4 C20 C19 107.1(4) . . ?
C21 C20 C19 111.6(6) . . ?
N4 C20 H20 109.6 . . ?
C21 C20 H20 109.6 . . ?
C19 C20 H20 109.6 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N4 C22 C23 125.2(5) . . ?
N4 C22 H22 117.4 . . ?
C23 C22 H22 117.4 . . ?
C28 C23 C24 119.6(5) . . ?
C28 C23 C22 117.0(5) . . ?
C24 C23 C22 123.4(5) . . ?
O6 C24 C25 119.0(5) . . ?
O6 C24 C23 124.3(5) . . ?
C25 C24 C23 116.7(5) . . ?
C26 C25 O7 123.9(5) . . ?
C26 C25 C24 122.4(5) . . ?
O7 C25 C24 113.8(5) . . ?
C25 C26 C27 119.9(5) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C28 C27 C26 120.2(6) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 C23 121.0(5) . . ?
C27 C28 H28 119.5 . . ?
C23 C28 H28 119.5 . . ?
O7 C29 H29A 109.5 . . ?
O7 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O7 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O8 C30 N3 122.2(5) . . ?
O8 C30 C31 119.6(5) . . ?
N3 C30 C31 118.2(5) . . ?
C32 C31 C36 118.1(5) . . ?
C32 C31 C30 116.4(5) . . ?
C36 C31 C30 125.5(5) . . ?
C33 C32 C31 122.9(5) . . ?
C33 C32 H32 118.6 . . ?
C31 C32 H32 118.6 . . ?
C32 C33 C34 118.5(5) . . ?
C32 C33 H33 120.8 . . ?
C34 C33 H33 120.8 . . ?
C35 C34 C33 120.6(5) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C34 C35 C36 122.3(5) . . ?
C34 C35 H35 118.9 . . ?
C36 C35 H35 118.9 . . ?
O5 C36 C35 117.5(5) . . ?
O5 C36 C31 124.9(5) . . ?
C35 C36 C31 117.5(5) . . ?
N5 C50 C51 113.9(4) . . ?
N5 C50 H50A 108.8 . . ?
C51 C50 H50A 108.8 . . ?
N5 C50 H50B 108.8 . . ?
C51 C50 H50B 108.8 . . ?
H50A C50 H50B 107.7 . . ?
C50 C51 C52 109.4(4) . . ?
C50 C51 H51A 109.8 . . ?
C52 C51 H51A 109.8 . . ?
C50 C51 H51B 109.8 . . ?
C52 C51 H51B 109.8 . . ?
H51A C51 H51B 108.2 . . ?
C51 C52 C53 111.0(5) . . ?
C51 C52 H52A 109.4 . . ?
C53 C52 H52A 109.4 . . ?
C51 C52 H52B 109.4 . . ?
C53 C52 H52B 109.4 . . ?
H52A C52 H52B 108 . . ?
C52 C53 C54 110.6(5) . . ?
C52 C53 H53A 109.5 . . ?
C54 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C54 C53 H53B 109.5 . . ?
H53A C53 H53B 108.1 . . ?
N5 C54 C53 112.3(5) . . ?
N5 C54 H54A 109.1 . . ?
C53 C54 H54A 109.1 . . ?
N5 C54 H54B 109.1 . . ?
C53 C54 H54B 109.1 . . ?
H54A C54 H54B 107.9 . . ?
N6 C55 C56 109.2(4) . . ?
N6 C55 H55A 109.9 . . ?
C56 C55 H55A 109.9 . . ?
N6 C55 H55B 109.9 . . ?
C56 C55 H55B 109.9 . . ?
H55A C55 H55B 108.3 . . ?
C57 C56 C55 110.6(5) . . ?
C57 C56 H56A 109.5 . . ?
C55 C56 H56A 109.5 . . ?
C57 C56 H56B 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 108.1 . . ?
C58 C57 C56 109.0(4) . . ?
C58 C57 H57A 109.9 . . ?
C56 C57 H57A 109.9 . . ?
C58 C57 H57B 109.9 . . ?
C56 C57 H57B 109.9 . . ?
H57A C57 H57B 108.3 . . ?
C59 C58 C57 112.9(4) . . ?
C59 C58 H58A 109 . . ?
C57 C58 H58A 109 . . ?
C59 C58 H58B 109 . . ?
C57 C58 H58B 109 . . ?
H58A C58 H58B 107.8 . . ?
C58 C59 N6 110.9(4) . . ?
C58 C59 H59A 109.5 . . ?
N6 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
N6 C59 H59B 109.5 . . ?
H59A C59 H59B 108 . . ?
C4 N1 C1 120.4(5) . . ?
C4 N1 Cu1 127.9(4) . . ?
C1 N1 Cu1 111.7(3) . . ?
C12 N2 C2 116.2(4) . . ?
C12 N2 Cu1 127.7(3) . . ?
C2 N2 Cu1 113.8(3) . . ?
C30 N3 C19 116.3(4) . . ?
C30 N3 Cu2 128.0(3) . . ?
C19 N3 Cu2 113.2(4) . . ?
C22 N4 C20 119.6(5) . . ?
C22 N4 Cu2 127.6(4) . . ?
C20 N4 Cu2 112.7(4) . . ?
C50 N5 C54 111.4(5) . . ?
C50 N5 H5A 109.4 . . ?
C54 N5 H5A 109.4 . . ?
C50 N5 H5B 109.4 . . ?
C54 N5 H5B 109.4 . . ?
H5A N5 H5B 108 . . ?
C59 N6 C55 111.1(5) . . ?
C59 N6 H6A 109.4 . . ?
C55 N6 H6A 109.4 . . ?
C59 N6 H6B 109.4 . . ?
C55 N6 H6B 109.4 . . ?
H6A N6 H6B 108 . . ?
C10 O1 Cu1 128.4(3) . . ?
C18 O2 Cu1 124.5(3) . . ?
C9 O3 C11 117.1(4) . . ?
C36 O5 Cu2 125.7(3) . . ?
C24 O6 Cu2 127.4(3) . . ?
C25 O7 C29 116.7(4) . . ?
O2 Cu1 N2 95.50(17) . . ?
O2 Cu1 N1 169.84(18) . . ?
N2 Cu1 N1 84.58(19) . . ?
O2 Cu1 O1 90.00(15) . . ?
N2 Cu1 O1 172.11(18) . . ?
N1 Cu1 O1 91.00(17) . . ?
O5 Cu2 N3 95.07(17) . . ?
O5 Cu2 N4 169.38(19) . . ?
N3 Cu2 N4 85.04(19) . . ?
O5 Cu2 O6 89.48(15) . . ?
N3 Cu2 O6 171.67(17) . . ?
N4 Cu2 O6 91.77(17) . . ?
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
C1 N1 1.486(7) . ?
C1 C2 1.515(8) . ?
C1 C3 1.528(8) . ?
C1 H1 1 . ?
C2 N2 1.457(7) . ?
C2 H2A 0.99 . ?
C2 H2B 0.99 . ?
C3 H3A 0.98 . ?
C3 H3B 0.98 . ?
C3 H3C 0.98 . ?
C4 N1 1.271(7) . ?
C4 C5 1.453(8) . ?
C4 H4 0.95 . ?
C5 C6 1.385(8) . ?
C5 C10 1.432(7) . ?
C6 C7 1.382(9) . ?
C6 H6 0.95 . ?
C7 C8 1.403(9) . ?
C7 H7 0.95 . ?
C8 C9 1.363(8) . ?
C8 H8 0.95 . ?
C9 O3 1.376(7) . ?
C9 C10 1.430(7) . ?
C10 O1 1.301(6) . ?
C11 O3 1.422(7) . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 O4 1.257(6) . ?
C12 N2 1.335(7) . ?
C12 C13 1.494(7) . ?
C13 C14 1.409(8) . ?
C13 C18 1.413(8) . ?
C14 C15 1.378(8) . ?
C14 H14 0.95 . ?
C15 C16 1.374(9) . ?
C15 H15 0.95 . ?
C16 C17 1.376(8) . ?
C16 H16 0.95 . ?
C17 C18 1.410(8) . ?
C17 H17 0.95 . ?
C18 O2 1.321(6) . ?
C19 N3 1.456(7) . ?
C19 C20 1.530(9) . ?
C19 H19A 0.99 . ?
C19 H19B 0.99 . ?
C20 N4 1.480(7) . ?
C20 C21 1.511(9) . ?
C20 H20 1 . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C22 N4 1.289(8) . ?
C22 C23 1.431(8) . ?
C22 H22 0.95 . ?
C23 C28 1.423(8) . ?
C23 C24 1.425(7) . ?
C24 O6 1.319(6) . ?
C24 C25 1.409(8) . ?
C25 C26 1.374(8) . ?
C25 O7 1.386(6) . ?
C26 C27 1.401(8) . ?
C26 H26 0.95 . ?
C27 C28 1.352(9) . ?
C27 H27 0.95 . ?
C28 H28 0.95 . ?
C29 O7 1.432(7) . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 O8 1.255(6) . ?
C30 N3 1.338(7) . ?
C30 C31 1.490(7) . ?
C31 C32 1.413(8) . ?
C31 C36 1.428(7) . ?
C32 C33 1.373(8) . ?
C32 H32 0.95 . ?
C33 C34 1.400(9) . ?
C33 H33 0.95 . ?
C34 C35 1.363(8) . ?
C34 H34 0.95 . ?
C35 C36 1.418(8) . ?
C35 H35 0.95 . ?
C36 O5 1.327(6) . ?
C50 N5 1.488(7) . ?
C50 C51 1.502(6) . ?
C50 H50A 0.99 . ?
C50 H50B 0.99 . ?
C51 C52 1.512(7) . ?
C51 H51A 0.99 . ?
C51 H51B 0.99 . ?
C52 C53 1.519(9) . ?
C52 H52A 0.99 . ?
C52 H52B 0.99 . ?
C53 C54 1.524(9) . ?
C53 H53A 0.99 . ?
C53 H53B 0.99 . ?
C54 N5 1.511(8) . ?
C54 H54A 0.99 . ?
C54 H54B 0.99 . ?
C55 N6 1.518(8) . ?
C55 C56 1.538(9) . ?
C55 H55A 0.99 . ?
C55 H55B 0.99 . ?
C56 C57 1.530(8) . ?
C56 H56A 0.99 . ?
C56 H56B 0.99 . ?
C57 C58 1.504(6) . ?
C57 H57A 0.99 . ?
C57 H57B 0.99 . ?
C58 C59 1.480(7) . ?
C58 H58A 0.99 . ?
C58 H58B 0.99 . ?
C59 N6 1.503(8) . ?
C59 H59A 0.99 . ?
C59 H59B 0.99 . ?
N1 Cu1 1.952(4) . ?
N2 Cu1 1.918(4) . ?
N3 Cu2 1.919(4) . ?
N4 Cu2 1.955(5) . ?
N5 H5A 0.92 . ?
N5 H5B 0.92 . ?
N6 H6A 0.92 . ?
N6 H6B 0.92 . ?
O1 Cu1 1.958(4) . ?
O2 Cu1 1.893(4) . ?
O5 Cu2 1.883(4) . ?
O6 Cu2 1.958(3) . ?
