#------------------------------------------------------------------------------
#$Date: 2024-02-04 13:36:28 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289436 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/79/7247971.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_7247971
loop_
_publ_author_name
'Oliveira, Willian X. C.'
'Pinheiro, Carlos B.'
'Journaux, Yves'
'Julve, Miguel'
'Pereira, Cynthia L. M.'
_publ_section_title
;
 Effects on the magnetic interaction caused by molecular recognition in
 complexes of 1,2-azole-based oxamate and [Cu(bpca)]+ units
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              647
_journal_page_last               665
_journal_paper_doi               10.1039/D3CE01180A
_journal_volume                  26
_journal_year                    2024
_chemical_formula_sum            'C47 H35 Cu2 N12 O14.48'
_chemical_formula_weight         1126.57
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-01-08 deposited with the CCDC.	2024-01-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.508(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.3344(8)
_cell_length_b                   9.9511(4)
_cell_length_c                   34.0401(15)
_cell_measurement_reflns_used    7762
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.0570
_cell_measurement_theta_min      2.2660
_cell_volume                     4824.3(4)
_computing_cell_refinement       'CysAlisPro 171.37.34b'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'CysAlisPro 171.37.34b'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SuperFlip (Palatinus & Chapius, 2007)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Saxi-CrysAlisPro- goniometer imported S'
_diffrn_measurement_method       'ω and π scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0743
_diffrn_reflns_av_unetI/netI     0.0560
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            59283
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         2.409
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.964
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74166
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
'Wed Jul 08 11:48:02 2015'
;
_exptl_crystal_colour            'Dark Blue'
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_description       ' Platlet'
_exptl_crystal_F_000             2299
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.297
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       0.0015(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     683
_refine_ls_number_reflns         9859
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0692
_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)+(0.0660P)²+17.2387P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1647
_refine_ls_wR_factor_ref         0.1750
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8094
_reflns_number_total             9859
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce01180a2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7247968--7247972.cif.'
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               7247971
_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   0.699
_shelx_estimated_absorpt_t_max   0.944
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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
C1 C 0.3812(3) 0.6025(5) 0.20210(13) 0.0267(10) Uani 1 1 d . . . . .
C2 C 0.4467(3) 0.5637(4) 0.17083(12) 0.0185(8) Uani 1 1 d . . . . .
C3 C 0.5994(3) 0.4547(4) 0.16509(11) 0.0181(8) Uani 1 1 d . . . . .
C4 C 0.5885(3) 0.4290(4) 0.12461(12) 0.0193(8) Uani 1 1 d . . . . .
H23 H 0.5305 0.4477 0.1092 0.023 Uiso 1 1 calc R U . . .
C5 C -0.3376(3) 1.3761(4) 0.10711(11) 0.0191(8) Uani 1 1 d . . . . .
H11 H -0.3458 1.3578 0.0795 0.023 Uiso 1 1 calc R U . . .
C6 C -0.2506(3) 1.3485(4) 0.12875(11) 0.0168(8) Uani 1 1 d . . . . .
C7 C -0.2406(3) 1.3784(5) 0.16882(12) 0.0245(9) Uani 1 1 d . . . . .
H18 H -0.1819 1.3623 0.1841 0.029 Uiso 1 1 calc R U . . .
C8 C 0.6862(3) 0.4309(5) 0.18703(12) 0.0253(9) Uani 1 1 d . . . . .
H28 H 0.6949 0.4509 0.2145 0.030 Uiso 1 1 calc R U . . .
C9 C -0.1732(3) 1.2638(4) 0.06939(11) 0.0180(8) Uani 1 1 d . . . . .
H29 H -0.2196 1.2913 0.0488 0.022 Uiso 1 1 calc R U . . .
C10 C -0.1748(3) 1.2867(4) 0.10943(11) 0.0174(8) Uani 1 1 d . . . . .
C11 C -0.0905(3) 1.2275(4) 0.12674(12) 0.0209(9) Uani 1 1 d . . . . .
H17 H -0.0706 1.2269 0.1543 0.025 Uiso 1 1 calc R U . . .
C12 C 0.1476(3) 0.9719(5) 0.17995(13) 0.0290(10) Uani 1 1 d . . . . .
C13 C 0.1693(5) 0.9962(6) 0.22481(15) 0.0543(18) Uani 1 1 d . . . . .
C14 C 0.2557(3) 0.9004(4) 0.28504(12) 0.0255(9) Uani 1 1 d . . . . .
C15 C 0.3172(3) 0.7998(5) 0.29935(13) 0.0273(10) Uani 1 1 d . . . . .
H31 H 0.3374 0.7348 0.2817 0.033 Uiso 1 1 calc R U . . .
C16 C 0.3492(3) 0.7934(5) 0.33931(13) 0.0273(10) Uani 1 1 d . . . . .
H24 H 0.3914 0.7238 0.3486 0.033 Uiso 1 1 calc R U . . .
C17 C 0.3208(3) 0.8869(4) 0.36615(12) 0.0245(9) Uani 1 1 d . . . . .
C18 C 0.2585(4) 0.9859(5) 0.35092(14) 0.0329(11) Uani 1 1 d . . . . .
H38 H 0.2373 1.0499 0.3686 0.039 Uiso 1 1 calc R U . . .
C19 C 0.2260(4) 0.9953(5) 0.31126(14) 0.0332(11) Uani 1 1 d . . . . .
H45 H 0.1840 1.0651 0.3019 0.040 Uiso 1 1 calc R U . . .
C20 C 0.3411(4) 0.9801(5) 0.43659(13) 0.0348(11) Uani 1 1 d . . . . .
H32 H 0.3084 1.0626 0.4318 0.042 Uiso 1 1 calc R U . . .
C21 C 0.3535(3) 0.8818(5) 0.40863(13) 0.0268(10) Uani 1 1 d . . . . .
C22 C 0.4050(4) 0.7825(5) 0.43072(13) 0.0328(11) Uani 1 1 d . . . . .
H54 H 0.4248 0.7009 0.4198 0.039 Uiso 1 1 calc R U . . .
C23 C 0.4415(4) 0.9449(5) 0.18779(15) 0.0372(12) Uani 1 1 d . . . . .
H52 H 0.4243 0.8978 0.2101 0.045 Uiso 1 1 calc R U . . .
C24 C 0.5065(5) 1.0472(6) 0.19369(19) 0.0507(15) Uani 1 1 d . . . . .
H57 H 0.5343 1.0689 0.2196 0.061 Uiso 1 1 calc R U . . .
C25 C 0.5300(4) 1.1168(5) 0.16174(19) 0.0498(15) Uani 1 1 d . . . . .
H101 H 0.5749 1.1873 0.1653 0.060 Uiso 1 1 calc R U . . .
C26 C 0.4886(4) 1.0848(5) 0.12419(18) 0.0430(13) Uani 1 1 d . . . . .
H55 H 0.5028 1.1343 0.1017 0.052 Uiso 1 1 calc R U . . .
C27 C 0.4252(3) 0.9775(5) 0.12023(14) 0.0314(11) Uani 1 1 d . . . . .
C28 C 0.3801(3) 0.9311(5) 0.08074(14) 0.0340(11) Uani 1 1 d . . . . .
C29 C 0.2756(4) 0.7552(6) 0.05384(14) 0.0394(13) Uani 1 1 d . . . . .
C30 C 0.2106(4) 0.6543(6) 0.06775(15) 0.0426(15) Uani 1 1 d . . . . .
C31 C 0.1531(4) 0.5735(6) 0.0422(2) 0.0505(16) Uani 1 1 d . . . . .
H40 H 0.1560 0.5778 0.0145 0.061 Uiso 1 1 calc R U . . .
C32 C 0.0932(5) 0.4890(7) 0.0571(2) 0.0585(18) Uani 1 1 d . . . . .
H41 H 0.0541 0.4330 0.0396 0.070 Uiso 1 1 calc R U . . .
C33 C 0.0868(4) 0.4814(6) 0.0966(3) 0.063(2) Uani 1 1 d . . . . .
H56 H 0.0419 0.4245 0.1066 0.076 Uiso 1 1 calc R U . . .
C34 C 0.1498(4) 0.5618(5) 0.1229(2) 0.0448(14) Uani 1 1 d . . . . .
H49 H 0.1490 0.5550 0.1507 0.054 Uiso 1 1 calc R U . . .
C35 C 0.2287(4) 1.2224(5) 0.11481(17) 0.0387(12) Uani 1 1 d . . . . .
H51 H 0.2195 1.2283 0.1420 0.046 Uiso 1 1 calc R U . . .
C36 C 0.2948(4) 1.3038(6) 0.1003(2) 0.0507(16) Uani 1 1 d . . . . .
H10A H 0.3315 1.3634 0.1176 0.061 Uiso 1 1 calc R U . . .
C37 C 0.3077(4) 1.2989(5) 0.0609(2) 0.0479(15) Uani 1 1 d . . . . .
H34 H 0.3527 1.3550 0.0506 0.057 Uiso 1 1 calc R U . . .
C38 C 0.2535(3) 1.2100(5) 0.03648(18) 0.0373(12) Uani 1 1 d . . . . .
H25 H 0.2595 1.2056 0.0090 0.045 Uiso 1 1 calc R U . . .
C39 C 0.1907(3) 1.1285(4) 0.05305(14) 0.0263(10) Uani 1 1 d . . . . .
C40 C 0.1343(3) 1.0221(4) 0.02894(13) 0.0224(9) Uani 1 1 d . . . . .
C41 C 0.0196(3) 0.8512(4) 0.03831(12) 0.0232(9) Uani 1 1 d . . . . .
C42 C -0.0355(3) 0.7998(4) 0.07019(14) 0.0269(10) Uani 1 1 d . . . . .
C43 C -0.1015(4) 0.6983(5) 0.06320(17) 0.0361(11) Uani 1 1 d . . . . .
H26 H -0.1152 0.6606 0.0375 0.043 Uiso 1 1 calc R U . . .
C44 C -0.1466(4) 0.6533(5) 0.0942(2) 0.0494(15) Uani 1 1 d . . . . .
H47 H -0.1927 0.5845 0.0902 0.059 Uiso 1 1 calc R U . . .
C45 C -0.1242(4) 0.7093(6) 0.13118(19) 0.0501(15) Uani 1 1 d . . . . .
H53 H -0.1533 0.6773 0.1531 0.060 Uiso 1 1 calc R U . . .
C46 C -0.0593(4) 0.8118(6) 0.13615(16) 0.0428(13) Uani 1 1 d . . . . .
H58 H -0.0451 0.8509 0.1616 0.051 Uiso 1 1 calc R U . . .
N1 N 0.5256(2) 0.5021(3) 0.18582(10) 0.0205(7) Uani 1 1 d . . . . .
H3 H 0.5325 0.4895 0.2116 0.025 Uiso 1 1 calc R U . . .
N2 N -0.0425(3) 1.1728(4) 0.09968(10) 0.0235(8) Uani 1 1 d . . . . .
N3 N -0.0946(3) 1.1961(4) 0.06494(10) 0.0236(8) Uani 1 1 d . . . . .
H6 H -0.0788 1.1698 0.0419 0.028 Uiso 1 1 calc R U . . .
N4 N 0.2247(3) 0.9042(4) 0.24384(10) 0.0277(8) Uani 1 1 d . . . . .
H10 H 0.2442 0.8388 0.2294 0.033 Uiso 1 1 calc R U . . .
N5 N 0.4230(3) 0.8151(4) 0.46870(12) 0.0379(10) Uani 1 1 d D . . . .
N6 N 0.3834(3) 0.9377(4) 0.47121(11) 0.0360(10) Uani 1 1 d . . . . .
H6A H 0.3853 0.9842 0.4933 0.043 Uiso 1 1 calc R U . . .
N7 N 0.4016(3) 0.9093(4) 0.15171(11) 0.0276(8) Uani 1 1 d . . . . .
N8 N 0.3178(3) 0.8274(4) 0.08426(11) 0.0308(9) Uani 1 1 d . . . . .
N9 N 0.2086(3) 0.6447(4) 0.10824(13) 0.0329(9) Uani 1 1 d . . . . .
N10 N 0.1772(3) 1.1350(4) 0.09152(11) 0.0284(9) Uani 1 1 d . . . . .
N11 N 0.0748(2) 0.9572(3) 0.05130(10) 0.0209(7) Uani 1 1 d . . . . .
N12 N -0.0161(3) 0.8577(4) 0.10617(11) 0.0287(9) Uani 1 1 d . . . . .
O1 O 0.3154(2) 0.6835(3) 0.19069(9) 0.0259(7) Uani 1 1 d . . . . .
O2 O 0.3962(3) 0.5539(5) 0.23527(11) 0.0630(14) Uani 1 1 d . . . . .
O3 O 0.4240(2) 0.5908(3) 0.13567(8) 0.0243(7) Uani 1 1 d . . . . .
O4 O 0.1867(3) 0.8809(4) 0.16489(9) 0.0395(9) Uani 1 1 d . . . . .
O5 O 0.0895(3) 1.0536(4) 0.16247(10) 0.0464(10) Uani 1 1 d . . . . .
O6A O 0.1585(6) 1.1151(8) 0.2383(2) 0.057(3) Uiso 0.593(13) 1 d . . P A 1
O6B O 0.1063(7) 1.0597(9) 0.2424(3) 0.039(3) Uiso 0.407(13) 1 d . . P A 2
O7 O 0.3997(3) 0.9887(5) 0.05096(11) 0.0527(11) Uani 1 1 d . . . . .
O8 O 0.2845(3) 0.7666(5) 0.01845(10) 0.0621(13) Uani 1 1 d . . . . .
O9 O 0.1459(2) 1.0027(3) -0.00554(9) 0.0296(7) Uani 1 1 d . . . . .
O10 O 0.0133(2) 0.7952(3) 0.00603(9) 0.0276(7) Uani 1 1 d . . . . .
O12 O 0.3326(11) 1.2476(16) 0.2250(5) 0.116(7) Uiso 0.49(2) 1 d . . P . .
O13 O 0.2724(9) 1.3512(12) 0.1994(4) 0.080(5) Uiso 0.469(17) 1 d . . P . .
O14 O -0.0106(7) 1.2652(10) 0.2217(3) 0.065(4) Uiso 0.512(16) 1 d . . P . .
O15 O 0.1346(10) 1.4560(15) 0.2302(4) 0.132(7) Uiso 0.61(2) 1 d . . P . .
O16 O 0.0866(12) 1.3441(18) 0.1984(5) 0.150(9) Uiso 0.54(2) 1 d . . P . .
O17 O 0.0913(18) 1.592(3) 0.2432(7) 0.243(12) Uiso 0.593(13) 1 d . . P . .
O18 O 0.0000 1.728(5) 0.2500 0.27(2) Uiso 0.5 2 d S . P . .
Cu1 Cu 0.30679(4) 0.76216(5) 0.13720(2) 0.02077(16) Uani 1 1 d . . . . .
Cu2 Cu 0.07123(4) 1.01723(5) 0.10543(2) 0.02434(16) Uani 1 1 d . . . . .
C47B C 0.5417(5) 0.5455(7) 0.50529(19) 0.0566(16) Uani 1 1 d . . . . .
H47A H 0.5932 0.4932 0.5199 0.068 Uiso 1 1 calc R U . . .
H47B H 0.5642 0.5798 0.4807 0.068 Uiso 1 1 calc R U . . .
O11 O 0.5186(3) 0.6562(5) 0.52898(12) 0.0616(12) Uani 1 1 d . . . . .
H11A H 0.5179 0.7273 0.5156 0.092 Uiso 1 1 calc DR 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 0.0000 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'
O O 0.0106 0.0060 '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 C1 O1 125.4(4) . . ?
O2 C1 C2 118.7(4) . . ?
O1 C1 C2 115.9(4) . . ?
O3 C2 N1 126.1(4) . . ?
O3 C2 C1 120.0(4) . . ?
N1 C2 C1 113.9(3) . . ?
C4 C3 C8 119.4(4) . . ?
C4 C3 N1 123.1(4) . . ?
C8 C3 N1 117.4(4) . . ?
C5 C4 C3 119.5(4) 1_645 . ?
C4 C5 C6 122.0(4) 1_465 . ?
C7 C6 C5 117.5(4) . . ?
C7 C6 C10 122.0(4) . . ?
C5 C6 C10 120.4(3) . . ?
C8 C7 C6 121.5(4) 1_465 . ?
C7 C8 C3 120.0(4) 1_645 . ?
N3 C9 C10 107.6(3) . . ?
C9 C10 C11 103.5(3) . . ?
C9 C10 C6 127.3(4) . . ?
C11 C10 C6 129.1(4) . . ?
N2 C11 C10 111.6(4) . . ?
O4 C12 O5 126.5(4) . . ?
O4 C12 C13 119.1(4) . . ?
O5 C12 C13 114.4(4) . . ?
O6A C13 N4 123.2(6) . . ?
O6B C13 N4 121.1(6) . . ?
O6A C13 C12 118.7(5) . . ?
O6B C13 C12 117.3(6) . . ?
N4 C13 C12 114.6(4) . . ?
C15 C14 C19 119.4(4) . . ?
C15 C14 N4 118.8(4) . . ?
C19 C14 N4 121.8(4) . . ?
C14 C15 C16 120.3(4) . . ?
C15 C16 C17 121.5(4) . . ?
C18 C17 C16 116.8(4) . . ?
C18 C17 C21 120.7(4) . . ?
C16 C17 C21 122.5(4) . . ?
C19 C18 C17 123.0(4) . . ?
C18 C19 C14 119.0(4) . . ?
N6 C20 C21 107.6(4) . . ?
C20 C21 C22 103.3(4) . . ?
C20 C21 C17 126.8(4) . . ?
C22 C21 C17 129.9(4) . . ?
N5 C22 C21 112.5(4) . . ?
N7 C23 C24 122.6(5) . . ?
C25 C24 C23 118.9(5) . . ?
C24 C25 C26 120.0(5) . . ?
C25 C26 C27 118.1(5) . . ?
N7 C27 C26 121.9(5) . . ?
N7 C27 C28 116.0(4) . . ?
C26 C27 C28 122.1(4) . . ?
O7 C28 N8 129.4(5) . . ?
O7 C28 C27 118.9(5) . . ?
N8 C28 C27 111.7(4) . . ?
O8 C29 N8 128.0(6) . . ?
O8 C29 C30 120.9(5) . . ?
N8 C29 C30 111.1(4) . . ?
N9 C30 C31 120.4(6) . . ?
N9 C30 C29 116.7(4) . . ?
C31 C30 C29 122.8(5) . . ?
C32 C31 C30 119.0(7) . . ?
C31 C32 C33 121.8(6) . . ?
C32 C33 C34 118.5(6) . . ?
N9 C34 C33 119.6(6) . . ?
N10 C35 C36 121.6(5) . . ?
C37 C36 C35 120.0(5) . . ?
C36 C37 C38 118.6(5) . . ?
C39 C38 C37 118.4(5) . . ?
N10 C39 C38 122.8(4) . . ?
N10 C39 C40 115.7(4) . . ?
C38 C39 C40 121.5(4) . . ?
O9 C40 N11 128.5(4) . . ?
O9 C40 C39 120.6(4) . . ?
N11 C40 C39 110.9(4) . . ?
O10 C41 N11 128.6(4) . . ?
O10 C41 C42 120.1(4) . . ?
N11 C41 C42 111.3(4) . . ?
N12 C42 C43 122.1(4) . . ?
N12 C42 C41 116.0(4) . . ?
C43 C42 C41 121.9(4) . . ?
C44 C43 C42 118.6(5) . . ?
C43 C44 C45 119.1(5) . . ?
C46 C45 C44 119.7(5) . . ?
N12 C46 C45 121.7(6) . . ?
C2 N1 C3 127.6(3) . . ?
C11 N2 N3 105.1(3) . . ?
C11 N2 Cu2 130.7(3) . . ?
N3 N2 Cu2 121.5(3) . . ?
C9 N3 N2 112.3(3) . . ?
C13 N4 C14 126.9(4) . . ?
C22 N5 N6 104.2(4) . . ?
C20 N6 N5 112.5(4) . . ?
C23 N7 C27 118.5(4) . . ?
C23 N7 Cu1 128.3(3) . . ?
C27 N7 Cu1 113.2(3) . . ?
C29 N8 C28 124.9(4) . . ?
C29 N8 Cu1 117.4(4) . . ?
C28 N8 Cu1 116.9(3) . . ?
C34 N9 C30 120.5(5) . . ?
C34 N9 Cu1 128.5(4) . . ?
C30 N9 Cu1 110.9(4) . . ?
C35 N10 C39 118.4(5) . . ?
C35 N10 Cu2 128.1(4) . . ?
C39 N10 Cu2 113.3(3) . . ?
C41 N11 C40 124.1(4) . . ?
C41 N11 Cu2 118.0(3) . . ?
C40 N11 Cu2 117.9(3) . . ?
C46 N12 C42 118.8(5) . . ?
C46 N12 Cu2 128.3(4) . . ?
C42 N12 Cu2 112.7(3) . . ?
C1 O1 Cu1 120.1(3) . . ?
C2 O3 Cu1 104.0(3) . . ?
C12 O4 Cu1 159.2(4) . . ?
C12 O5 Cu2 110.7(3) . . ?
O17 O15 O16 128.1(15) . . ?
N8 Cu1 O1 170.97(14) . . ?
N8 Cu1 N9 82.20(18) . . ?
O1 Cu1 N9 100.94(16) . . ?
N8 Cu1 N7 82.03(17) . . ?
O1 Cu1 N7 95.28(14) . . ?
N9 Cu1 N7 163.68(17) . . ?
N8 Cu1 O4 110.01(14) . . ?
O1 Cu1 O4 78.64(12) . . ?
N9 Cu1 O4 89.15(15) . . ?
N7 Cu1 O4 92.31(15) . . ?
N8 Cu1 O3 94.98(13) . . ?
O1 Cu1 O3 76.54(11) . . ?
N9 Cu1 O3 91.67(13) . . ?
N7 Cu1 O3 93.86(13) . . ?
O4 Cu1 O3 154.86(11) . . ?
N11 Cu2 O5 168.41(14) . . ?
N11 Cu2 N10 81.64(15) . . ?
O5 Cu2 N10 96.06(18) . . ?
N11 Cu2 N12 81.57(15) . . ?
O5 Cu2 N12 98.36(17) . . ?
N10 Cu2 N12 160.42(15) . . ?
N11 Cu2 N2 103.09(14) . . ?
O5 Cu2 N2 88.46(13) . . ?
N10 Cu2 N2 97.92(14) . . ?
N12 Cu2 N2 95.64(14) . . ?
O11 C47B C47B 111.7(7) . 3_666 ?
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 O2 1.225(5) . ?
C1 O1 1.268(5) . ?
C1 C2 1.546(6) . ?
C2 O3 1.234(5) . ?
C2 N1 1.336(5) . ?
C3 C4 1.393(5) . ?
C3 C8 1.397(6) . ?
C3 N1 1.418(5) . ?
C4 C5 1.378(6) 1_645 ?
C5 C4 1.378(6) 1_465 ?
C5 C6 1.401(6) . ?
C6 C7 1.388(6) . ?
C6 C10 1.468(5) . ?
C7 C8 1.381(6) 1_465 ?
C8 C7 1.381(6) 1_645 ?
C9 N3 1.335(5) . ?
C9 C10 1.385(5) . ?
C10 C11 1.412(6) . ?
C11 N2 1.327(5) . ?
C12 O4 1.209(5) . ?
C12 O5 1.264(6) . ?
C12 C13 1.542(6) . ?
C13 O6A 1.286(9) . ?
C13 O6B 1.303(11) . ?
C13 N4 1.331(6) . ?
C14 C15 1.385(6) . ?
C14 C19 1.398(6) . ?
C14 N4 1.423(5) . ?
C15 C16 1.387(6) . ?
C16 C17 1.396(6) . ?
C17 C18 1.390(6) . ?
C17 C21 1.469(6) . ?
C18 C19 1.381(7) . ?
C20 N6 1.331(6) . ?
C20 C21 1.390(6) . ?
C21 C22 1.401(6) . ?
C22 N5 1.330(6) . ?
C23 N7 1.342(6) . ?
C23 C24 1.379(8) . ?
C24 C25 1.364(9) . ?
C25 C26 1.384(8) . ?
C26 C27 1.399(8) . ?
C27 N7 1.343(6) . ?
C27 C28 1.497(7) . ?
C28 O7 1.225(6) . ?
C28 N8 1.379(7) . ?
C29 O8 1.231(6) . ?
C29 N8 1.346(6) . ?
C29 C30 1.483(9) . ?
C30 N9 1.385(7) . ?
C30 C31 1.386(7) . ?
C31 C32 1.343(10) . ?
C32 C33 1.358(10) . ?
C33 C34 1.440(9) . ?
C34 N9 1.317(7) . ?
C35 N10 1.341(6) . ?
C35 C36 1.380(9) . ?
C36 C37 1.376(9) . ?
C37 C38 1.389(8) . ?
C38 C39 1.379(7) . ?
C39 N10 1.347(6) . ?
C39 C40 1.515(6) . ?
C40 O9 1.219(5) . ?
C40 N11 1.368(6) . ?
C41 O10 1.226(5) . ?
C41 N11 1.362(6) . ?
C41 C42 1.502(6) . ?
C42 N12 1.354(6) . ?
C42 C43 1.386(7) . ?
C43 C44 1.372(8) . ?
C44 C45 1.382(9) . ?
C45 C46 1.378(9) . ?
C46 N12 1.333(6) . ?
N2 N3 1.345(5) . ?
N2 Cu2 2.241(3) . ?
N5 N6 1.353(6) . ?
N7 Cu1 2.020(4) . ?
N8 Cu1 1.939(4) . ?
N9 Cu1 2.002(4) . ?
N10 Cu2 2.017(4) . ?
N11 Cu2 1.943(3) . ?
N12 Cu2 2.024(4) . ?
O1 Cu1 1.973(3) . ?
O3 Cu1 2.399(3) . ?
O4 Cu1 2.370(3) . ?
O5 Cu2 1.963(3) . ?
O12 O13 1.548(19) . ?
O15 O17 1.57(3) . ?
O15 O16 1.65(2) . ?
C47B O11 1.426(8) . ?
C47B C47B 1.510(13) 3_666 ?
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
O11 H11A N5 0.84 2.16 2.819(6) 135.0 .
N6 H6A O7 0.88 1.97 2.796(5) 155.8 4_576
N3 H6 O9 0.88 2.27 2.865(5) 125.1 3_575
N3 H6 O10 0.88 2.00 2.800(5) 150.0 3_575
N4 H10 O1 0.88 2.34 3.213(5) 171.8 .
