#------------------------------------------------------------------------------
#$Date: 2016-11-08 22:14:37 +0200 (Tue, 08 Nov 2016) $
#$Revision: 188273 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/57/7055779.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_7055779
loop_
_publ_author_name
'Vrdoljak, Višnja'
'Pavlović, Gordana'
'Maltar-Strmečki, Nadica'
'Cindrić, Marina'
_publ_section_title
;
 Copper(ii) hydrazone complexes with different nuclearities and
 geometries: synthetic methods and ligand substituent effects
;
_journal_issue                   11
_journal_name_full               'New J. Chem.'
_journal_page_first              9263
_journal_paper_doi               10.1039/C6NJ01036A
_journal_volume                  40
_journal_year                    2016
_chemical_formula_sum            'C65.6 H56 Cu4 N8 O19'
_chemical_formula_weight         1514.54
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-09-14 deposited with the CCDC.
2016-09-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 129.863(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.0398(18)
_cell_length_b                   25.7429(9)
_cell_length_c                   24.4687(15)
_cell_measurement_reflns_used    20583
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.1571
_cell_measurement_theta_min      4.0397
_cell_volume                     14041(2)
_computing_cell_refinement
'CrysAlisPro, Oxford Diffraction Ltd.,Version 1.171.34.44'
_computing_data_collection
'CrysAlisPro, Oxford Diffraction Ltd.,Version 1.171.34.44'
_computing_data_reduction
'CrysAlisPro, Oxford Diffraction Ltd.,Version 1.171.34.44'
_computing_molecular_graphics    'MERCURY 3.6. (CCDC, 2015)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXLS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            60459
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         4.235
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.270
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96750
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_description       prism
_exptl_crystal_F_000             6189
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.38
_refine_diff_density_max         1.462
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     871
_refine_ls_number_reflns         15254
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0567
_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)+(0.0967P)²+61.4174P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1609
_refine_ls_wR_factor_ref         0.1721
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12109
_reflns_number_total             15254
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6nj01036a2.cif
_cod_data_source_block           2EtOH_cubane_revised
_cod_depositor_comments
'Adding full bibliography for 7055776--7055782.cif.'
_cod_original_formula_sum        'C65.60 H56 Cu4 N8 O19'
_cod_database_code               7055779
_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.
;
_exptl_absorpt_special_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44. 
Empirical absorption correction using spherical 
harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Cu1 Cu 0.18433(2) 0.96259(2) 0.68768(2) 0.02162(12) Uani 1 1 d . . .
Cu2 Cu 0.13277(2) 0.83216(2) 0.63604(2) 0.02192(12) Uani 1 1 d . . .
Cu3 Cu 0.23477(2) 0.86734(2) 0.79958(2) 0.02283(12) Uani 1 1 d . . .
Cu4 Cu 0.09252(2) 0.91267(2) 0.70322(2) 0.02270(12) Uani 1 1 d . . .
N11 N 0.16863(14) 0.98390(12) 0.60188(16) 0.0208(6) Uani 1 1 d . . .
N12 N 0.21788(14) 1.00674(13) 0.61366(17) 0.0232(7) Uani 1 1 d . . .
N21 N 0.13519(15) 0.83473(12) 0.55902(17) 0.0220(7) Uani 1 1 d . . .
N22 N 0.08140(15) 0.82082(13) 0.49282(17) 0.0242(7) Uani 1 1 d . . .
N31 N 0.25156(16) 0.86911(13) 0.88920(17) 0.0260(7) Uani 1 1 d . . .
N32 N 0.26407(17) 0.82114(14) 0.92211(18) 0.0298(8) Uani 1 1 d . . .
N41 N 0.08642(16) 0.89769(14) 0.77469(17) 0.0264(7) Uani 1 1 d . . .
N42 N 0.08108(17) 0.94068(14) 0.80415(19) 0.0303(8) Uani 1 1 d . . .
O11 O 0.26375(13) 0.98462(12) 0.73004(15) 0.0291(6) Uani 1 1 d . . .
O12 O 0.10538(12) 0.93294(10) 0.63601(13) 0.0212(5) Uani 1 1 d . . .
O13 O 0.00347(12) 0.89537(12) 0.59132(14) 0.0280(6) Uani 1 1 d . . .
O14 O 0.48556(16) 1.09442(16) 0.7915(2) 0.0551(10) Uani 1 1 d D . .
H14O H 0.493(6) 1.084(5) 0.765(6) 0.066 Uiso 0.5 1 d D U P
O21 O 0.05356(12) 0.80698(11) 0.56095(14) 0.0260(6) Uani 1 1 d . . .
O22 O 0.21355(12) 0.85958(11) 0.70463(14) 0.0239(6) Uani 1 1 d . . .
O23 O 0.32328(13) 0.88100(13) 0.81682(16) 0.0350(7) Uani 1 1 d . . .
O24 O -0.19624(14) 0.75043(13) 0.27061(16) 0.0342(7) Uani 1 1 d D . .
O31 O 0.25438(13) 0.79449(11) 0.82491(14) 0.0262(6) Uani 1 1 d . . .
O32 O 0.20624(12) 0.93954(10) 0.77897(13) 0.0233(6) Uani 1 1 d . . .
O33 O 0.18490(13) 1.03927(11) 0.74102(15) 0.0278(6) Uani 1 1 d . . .
O34 O 0.30173(14) 0.57947(11) 0.98272(16) 0.0314(7) Uani 1 1 d D . .
H34O H 0.2946 0.5583 0.9520 0.038 Uiso 1 1 calc DR U .
O41 O 0.07767(13) 0.98211(11) 0.71786(14) 0.0272(6) Uani 1 1 d . . .
O42 O 0.12278(12) 0.84185(10) 0.70877(14) 0.0235(6) Uani 1 1 d . . .
O43 O 0.14626(14) 0.74964(11) 0.68478(16) 0.0311(7) Uani 1 1 d . . .
O44 O 0.07885(15) 1.17760(12) 0.87687(17) 0.0345(7) Uani 1 1 d D . .
C11 C 0.26475(18) 1.00444(15) 0.6825(2) 0.0249(8) Uani 1 1 d . . .
C12 C 0.32216(18) 1.02810(16) 0.7085(2) 0.0279(9) Uani 1 1 d . . .
C13 C 0.3642(2) 1.04110(19) 0.7806(2) 0.0374(10) Uani 1 1 d . . .
H13 H 0.3553 1.0346 0.8112 0.045 Uiso 1 1 calc R U .
C14 C 0.4180(2) 1.0631(2) 0.8077(3) 0.0436(12) Uani 1 1 d . . .
H14 H 0.4463 1.0717 0.8568 0.052 Uiso 1 1 calc R U .
C15 C 0.4314(2) 1.07275(19) 0.7635(3) 0.0390(11) Uani 1 1 d . . .
C16 C 0.3903(2) 1.0605(2) 0.6914(3) 0.0409(11) Uani 1 1 d . . .
H16 H 0.3993 1.0674 0.6611 0.049 Uiso 1 1 calc R U .
C17 C 0.3358(2) 1.03797(19) 0.6644(2) 0.0365(10) Uani 1 1 d . . .
H17 H 0.3076 1.0293 0.6153 0.044 Uiso 1 1 calc R U .
C18 C 0.11819(17) 0.98186(14) 0.53745(19) 0.0210(7) Uani 1 1 d . . .
H18 H 0.1168 0.9967 0.5009 0.025 Uiso 1 1 calc R U .
C19 C 0.06402(17) 0.95885(14) 0.51709(19) 0.0200(7) Uani 1 1 d . . .
C21 C 0.04195(18) 0.80726(14) 0.5003(2) 0.0226(8) Uani 1 1 d . . .
C22 C -0.01885(18) 0.79015(15) 0.4381(2) 0.0242(8) Uani 1 1 d . . .
C23 C -0.0517(2) 0.76084(17) 0.4501(2) 0.0314(9) Uani 1 1 d . . .
H23 H -0.0335 0.7506 0.4973 0.038 Uiso 1 1 calc R U .
C24 C -0.1097(2) 0.74624(18) 0.3957(2) 0.0343(10) Uani 1 1 d . . .
H24 H -0.1309 0.7258 0.4055 0.041 Uiso 1 1 calc R U .
C25 C -0.13754(19) 0.76139(16) 0.3261(2) 0.0284(9) Uani 1 1 d . . .
C26 C -0.1047(2) 0.78971(18) 0.3128(2) 0.0319(9) Uani 1 1 d . . .
H26 H -0.1227 0.7993 0.2654 0.038 Uiso 1 1 calc R U .
C27 C -0.04607(19) 0.80404(17) 0.3681(2) 0.0291(9) Uani 1 1 d . . .
H27 H -0.0242 0.8234 0.3584 0.035 Uiso 1 1 calc R U .
C28 C 0.18041(19) 0.84561(16) 0.5629(2) 0.0272(8) Uani 1 1 d . . .
H28 H 0.1748 0.8444 0.5202 0.033 Uiso 1 1 calc R U .
C29 C 0.23898(19) 0.85957(17) 0.6275(2) 0.0288(9) Uani 1 1 d . . .
C31 C 0.26425(18) 0.78484(16) 0.8838(2) 0.0254(8) Uani 1 1 d . . .
C32 C 0.27560(18) 0.73111(16) 0.9103(2) 0.0260(8) Uani 1 1 d . . .
C33 C 0.2668(2) 0.69034(17) 0.8676(2) 0.0304(9) Uani 1 1 d . . .
H33 H 0.2552 0.6973 0.8221 0.036 Uiso 1 1 calc R U .
C34 C 0.2749(2) 0.63917(17) 0.8907(2) 0.0305(9) Uani 1 1 d . . .
H34 H 0.2680 0.6114 0.8607 0.037 Uiso 1 1 calc R U .
C35 C 0.29295(18) 0.62865(16) 0.9576(2) 0.0269(8) Uani 1 1 d . . .
C36 C 0.30220(19) 0.66949(17) 1.0010(2) 0.0296(9) Uani 1 1 d . . .
H36 H 0.3146 0.6625 1.0469 0.035 Uiso 1 1 calc R U .
C37 C 0.29335(19) 0.72002(17) 0.9775(2) 0.0284(9) Uani 1 1 d . . .
H37 H 0.2993 0.7477 1.0072 0.034 Uiso 1 1 calc R U .
C38 C 0.2528(2) 0.90879(17) 0.9223(2) 0.0326(10) Uani 1 1 d . . .
H38 H 0.2618 0.9029 0.9666 0.039 Uiso 1 1 calc R U .
C39 C 0.2414(2) 0.96123(17) 0.8969(2) 0.0319(9) Uani 1 1 d . . .
C41 C 0.07851(18) 0.98255(17) 0.7714(2) 0.0274(9) Uani 1 1 d . . .
C42 C 0.07812(19) 1.03381(16) 0.7991(2) 0.0271(8) Uani 1 1 d . . .
C43 C 0.0878(2) 1.03703(18) 0.8629(2) 0.0335(10) Uani 1 1 d . . .
H43 H 0.0937 1.0062 0.8880 0.040 Uiso 1 1 calc R U .
C44 C 0.0889(2) 1.08455(18) 0.8897(2) 0.0331(10) Uani 1 1 d . . .
H44 H 0.0954 1.0863 0.9330 0.040 Uiso 1 1 calc R U .
C45 C 0.08047(19) 1.12973(17) 0.8536(2) 0.0300(9) Uani 1 1 d . . .
C46 C 0.0721(2) 1.12709(18) 0.7911(2) 0.0316(9) Uani 1 1 d . . .
H46 H 0.0671 1.1580 0.7667 0.038 Uiso 1 1 calc R U .
C47 C 0.0709(2) 1.07931(18) 0.7644(2) 0.0313(9) Uani 1 1 d . . .
H47 H 0.0651 1.0778 0.7215 0.038 Uiso 1 1 calc R U .
C48 C 0.0857(2) 0.85245(18) 0.7967(2) 0.0317(9) Uani 1 1 d . . .
H48 H 0.0785 0.8509 0.8295 0.038 Uiso 1 1 calc R U .
C49 C 0.0949(2) 0.80400(17) 0.7751(2) 0.0304(9) Uani 1 1 d . . .
C110 C 0.05913(16) 0.93584(14) 0.56514(19) 0.0200(7) Uani 1 1 d . . .
C111 C 0.00381(17) 0.91467(15) 0.5392(2) 0.0209(7) Uani 1 1 d . . .
C112 C -0.04516(17) 0.91463(15) 0.4672(2) 0.0233(8) Uani 1 1 d . . .
H112 H -0.0818 0.8989 0.4503 0.028 Uiso 1 1 calc R U .
C113 C -0.04041(18) 0.93776(16) 0.4195(2) 0.0246(8) Uani 1 1 d . . .
H113 H -0.0741 0.9383 0.3701 0.030 Uiso 1 1 calc R U .
C114 C 0.01255(17) 0.95976(15) 0.4435(2) 0.0230(8) Uani 1 1 d . . .
H114 H 0.0150 0.9759 0.4105 0.028 Uiso 1 1 calc R U .
C115 C -0.0473(2) 0.8669(2) 0.5706(3) 0.0418(12) Uani 1 1 d . . .
H11A H -0.0811 0.8906 0.5504 0.063 Uiso 1 1 calc R U .
H11B H -0.0379 0.8493 0.6122 0.063 Uiso 1 1 calc R U .
H11C H -0.0580 0.8410 0.5347 0.063 Uiso 1 1 calc R U .
C210 C 0.25385(18) 0.86443(15) 0.6947(2) 0.0247(8) Uani 1 1 d . . .
C211 C 0.3133(2) 0.87675(17) 0.7538(2) 0.0310(9) Uani 1 1 d . . .
C212 C 0.3568(2) 0.8843(2) 0.7474(3) 0.0435(12) Uani 1 1 d . . .
H212 H 0.3968 0.8924 0.7882 0.052 Uiso 1 1 calc R U .
C213 C 0.3417(2) 0.8801(2) 0.6812(3) 0.0498(14) Uani 1 1 d . . .
H213 H 0.3714 0.8856 0.6767 0.060 Uiso 1 1 calc R U .
C214 C 0.2843(2) 0.8682(2) 0.6222(3) 0.0439(12) Uani 1 1 d . . .
H214 H 0.2747 0.8655 0.5771 0.053 Uiso 1 1 calc R U .
C215 C 0.3777(3) 0.9045(3) 0.8759(3) 0.0564(15) Uani 1 1 d . . .
H21A H 0.4116 0.8821 0.8920 0.085 Uiso 1 1 calc R U .
H21B H 0.3766 0.9093 0.9148 0.085 Uiso 1 1 calc R U .
H21C H 0.3824 0.9384 0.8617 0.085 Uiso 1 1 calc R U .
C310 C 0.21956(18) 0.97518(16) 0.8278(2) 0.0255(8) Uani 1 1 d . . .
C311 C 0.20968(18) 1.02817(16) 0.8102(2) 0.0268(8) Uani 1 1 d . . .
C312 C 0.2235(2) 1.06585(18) 0.8589(2) 0.0360(10) Uani 1 1 d . . .
H312 H 0.2190 1.1015 0.8465 0.043 Uiso 1 1 calc R U .
C313 C 0.2440(3) 1.05155(19) 0.9262(2) 0.0439(12) Uani 1 1 d . . .
H313 H 0.2522 1.0773 0.9592 0.053 Uiso 1 1 calc R U .
C314 C 0.2521(2) 1.00060(19) 0.9439(2) 0.0409(11) Uani 1 1 d . . .
H314 H 0.2654 0.9910 0.9895 0.049 Uiso 1 1 calc R U .
C315 C 0.1962(2) 1.08985(17) 0.7280(3) 0.0386(11) Uani 1 1 d . . .
H31A H 0.1752 1.1158 0.7342 0.058 Uiso 1 1 calc R U .
H31B H 0.1818 1.0916 0.6793 0.058 Uiso 1 1 calc R U .
H31C H 0.2394 1.0968 0.7617 0.058 Uiso 1 1 calc R U .
C410 C 0.11328(18) 0.79996(16) 0.7338(2) 0.0260(8) Uani 1 1 d . . .
C411 C 0.12401(19) 0.75026(17) 0.7205(2) 0.0292(9) Uani 1 1 d . . .
C412 C 0.1151(2) 0.70597(18) 0.7446(3) 0.0394(11) Uani 1 1 d . . .
H412 H 0.1216 0.6727 0.7338 0.047 Uiso 1 1 calc R U .
C413 C 0.0966(3) 0.7102(2) 0.7845(3) 0.0479(13) Uani 1 1 d . . .
H413 H 0.0903 0.6798 0.8010 0.058 Uiso 1 1 calc R U .
C414 C 0.0875(3) 0.7584(2) 0.8000(3) 0.0446(12) Uani 1 1 d . . .
H414 H 0.0760 0.7609 0.8285 0.054 Uiso 1 1 calc R U .
C415 C 0.1387(3) 0.70305(19) 0.6481(3) 0.0459(12) Uani 1 1 d . . .
H41A H 0.1529 0.7086 0.6215 0.069 Uiso 1 1 calc R U .
H41B H 0.0961 0.6936 0.6150 0.069 Uiso 1 1 calc R U .
H41C H 0.1618 0.6750 0.6827 0.069 Uiso 1 1 calc R U .
O1E O 0.5621(4) 1.1009(3) 0.9283(4) 0.145(3) Uani 1 1 d D . .
C1E C 0.5734(7) 1.1488(5) 0.9556(8) 0.163(5) Uiso 1 1 d D . .
H1E1 H 0.6157 1.1489 1.0001 0.196 Uiso 1 1 calc R U .
H1E2 H 0.5485 1.1534 0.9697 0.196 Uiso 1 1 calc R U .
C2E C 0.5653(4) 1.1950(4) 0.9166(5) 0.099(3) Uiso 1 1 d D . .
H2E1 H 0.5944 1.1950 0.9087 0.148 Uiso 1 1 calc R U .
H2E2 H 0.5715 1.2258 0.9440 0.148 Uiso 1 1 calc R U .
H2E3 H 0.5245 1.1954 0.8706 0.148 Uiso 1 1 calc R U .
O2E O -0.2456(4) 0.7982(4) 0.1376(5) 0.103(3) Uani 0.7 1 d D . P
C3E C -0.2280(7) 0.7759(6) 0.1061(8) 0.104(4) Uiso 0.7 1 d D . P
H3E1 H -0.2619 0.7526 0.0714 0.125 Uiso 0.7 1 calc R U P
H3E2 H -0.1956 0.7526 0.1435 0.125 Uiso 0.7 1 calc R U P
C4E C -0.2069(12) 0.7920(10) 0.0685(13) 0.209(10) Uiso 0.7 1 d D . P
H4E1 H -0.1897 0.8270 0.0839 0.314 Uiso 0.7 1 calc R U P
H4E2 H -0.2405 0.7922 0.0171 0.314 Uiso 0.7 1 calc R U P
H4E3 H -0.1761 0.7677 0.0791 0.314 Uiso 0.7 1 calc R U P
O3E O -0.5000 0.9440(6) -0.2500 0.193(6) Uani 1 2 d DS T P
C5E C -0.5062(10) 0.9265(8) -0.3404(11) 0.117(7) Uiso 0.5 1 d D . P
C6E C -0.5332(10) 0.9597(8) -0.3197(13) 0.118(7) Uiso 0.5 1 d D . P
O4E O 0.4060(8) 0.0745(7) 0.9556(9) 0.170(6) Uiso 0.6 1 d D . P
C7E C 0.3925(7) 0.0278(6) 0.9712(8) 0.095(4) Uiso 0.6 1 d D . P
C8E C 0.4477(11) -0.0026(13) 1.0158(17) 0.239(15) Uiso 0.6 1 d D . P
O1W O -0.3096(10) 0.8155(9) -0.0151(12) 0.065(6) Uiso 0.2 1 d . . P
H24O H -0.216(3) 0.743(3) 0.284(4) 0.078 Uiso 1 1 d D U .
H44O H 0.1124(16) 1.188(3) 0.893(4) 0.078 Uiso 1 1 d D 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'
Cu Cu 0.3201 1.2651 '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'
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_3
O11 Cu1 N11 82.33(13) .
O11 Cu1 O12 170.83(12) .
N11 Cu1 O12 92.69(12) .
O11 Cu1 O32 94.22(12) .
N11 Cu1 O32 176.06(13) .
O12 Cu1 O32 90.48(11) .
O11 Cu1 O33 82.74(12) .
N11 Cu1 O33 106.15(12) .
O12 Cu1 O33 106.11(11) .
O32 Cu1 O33 75.15(10) .
O21 Cu2 N21 81.26(13) .
O21 Cu2 O22 174.11(11) .
N21 Cu2 O22 92.95(13) .
O21 Cu2 O42 97.25(11) .
N21 Cu2 O42 169.64(12) .
O22 Cu2 O42 88.24(11) .
O21 Cu2 O43 83.55(12) .
N21 Cu2 O43 115.41(12) .
O22 Cu2 O43 100.05(11) .
O42 Cu2 O43 74.43(10) .
N31 Cu3 O31 81.40(13) .
N31 Cu3 O32 91.57(13) .
O31 Cu3 O32 169.90(12) .
N31 Cu3 O22 174.95(13) .
O31 Cu3 O22 94.78(11) .
O32 Cu3 O22 91.78(11) .
N31 Cu3 O23 110.12(13) .
O31 Cu3 O23 91.37(12) .
O32 Cu3 O23 97.89(12) .
O22 Cu3 O23 73.13(11) .
N41 Cu4 O41 81.58(13) .
N41 Cu4 O12 174.33(13) .
O41 Cu4 O12 95.40(11) .
N41 Cu4 O42 92.79(13) .
O41 Cu4 O42 168.35(12) .
O12 Cu4 O42 89.31(11) .
N41 Cu4 O13 110.95(13) .
O41 Cu4 O13 100.72(11) .
O12 Cu4 O13 74.26(10) .
O42 Cu4 O13 90.81(11) .
C18 N11 N12 118.6(3) .
C18 N11 Cu1 127.6(3) .
N12 N11 Cu1 113.6(2) .
C11 N12 N11 109.0(3) .
C28 N21 N22 118.2(3) .
C28 N21 Cu2 127.6(3) .
N22 N21 Cu2 114.2(2) .
C21 N22 N21 109.4(3) .
C38 N31 N32 116.6(3) .
C38 N31 Cu3 128.4(3) .
N32 N31 Cu3 115.0(2) .
C31 N32 N31 109.6(3) .
C48 N41 N42 117.8(3) .
C48 N41 Cu4 127.1(3) .
N42 N41 Cu4 115.1(3) .
C41 N42 N41 108.7(3) .
C11 O11 Cu1 110.2(2) .
C110 O12 Cu1 127.2(2) .
C110 O12 Cu4 121.3(2) .
Cu1 O12 Cu4 109.77(12) .
C111 O13 C115 118.6(3) .
C111 O13 Cu4 111.3(2) .
C115 O13 Cu4 130.0(2) .
C15 O14 H14O 105(10) .
C21 O21 Cu2 111.6(2) .
C210 O22 Cu2 125.9(2) .
C210 O22 Cu3 123.1(2) .
Cu2 O22 Cu3 110.07(13) .
C211 O23 C215 118.1(4) .
C211 O23 Cu3 111.5(2) .
C215 O23 Cu3 128.4(3) .
C25 O24 H24O 113(5) .
C31 O31 Cu3 110.4(2) .
C310 O32 Cu3 125.5(2) .
C310 O32 Cu1 119.8(2) .
Cu3 O32 Cu1 110.54(12) .
C311 O33 C315 116.6(3) .
C311 O33 Cu1 108.6(2) .
C315 O33 Cu1 124.1(3) .
C35 O34 H34O 109.5 .
C41 O41 Cu4 109.6(3) .
C410 O42 Cu4 123.5(2) .
C410 O42 Cu2 119.5(2) .
Cu4 O42 Cu2 111.36(12) .
C411 O43 C415 117.5(4) .
C411 O43 Cu2 108.6(2) .
C415 O43 Cu2 122.3(3) .
C45 O44 H44O 99(5) .
O11 C11 N12 124.5(4) .
O11 C11 C12 116.5(4) .
N12 C11 C12 119.0(4) .
C17 C12 C13 118.9(4) .
C17 C12 C11 122.9(4) .
C13 C12 C11 118.1(4) .
C14 C13 C12 120.7(5) .
C14 C13 H13 119.6 .
C12 C13 H13 119.6 .
C13 C14 C15 120.1(4) .
C13 C14 H14 120.0 .
C15 C14 H14 120.0 .
O14 C15 C14 119.3(5) .
O14 C15 C16 120.2(5) .
C14 C15 C16 120.5(4) .
C15 C16 C17 119.1(4) .
C15 C16 H16 120.4 .
C17 C16 H16 120.4 .
C12 C17 C16 120.7(4) .
C12 C17 H17 119.6 .
C16 C17 H17 119.6 .
N11 C18 C19 124.9(3) .
N11 C18 H18 117.6 .
C19 C18 H18 117.6 .
C110 C19 C114 118.6(3) .
C110 C19 C18 124.0(3) .
C114 C19 C18 117.4(3) .
O21 C21 N22 123.4(4) .
O21 C21 C22 116.2(3) .
N22 C21 C22 120.4(3) .
C23 C22 C27 118.2(4) .
C23 C22 C21 118.2(4) .
C27 C22 C21 123.5(4) .
C24 C23 C22 121.8(4) .
C24 C23 H23 119.1 .
C22 C23 H23 119.1 .
C23 C24 C25 120.0(4) .
C23 C24 H24 120.0 .
C25 C24 H24 120.0 .
O24 C25 C24 122.4(4) .
O24 C25 C26 118.8(4) .
C24 C25 C26 118.9(4) .
C27 C26 C25 120.6(4) .
C27 C26 H26 119.7 .
C25 C26 H26 119.7 .
C26 C27 C22 120.4(4) .
C26 C27 H27 119.8 .
C22 C27 H27 119.8 .
N21 C28 C29 124.5(4) .
N21 C28 H28 117.7 .
C29 C28 H28 117.7 .
C210 C29 C214 118.9(4) .
C210 C29 C28 124.4(4) .
C214 C29 C28 116.7(4) .
O31 C31 N32 123.4(4) .
O31 C31 C32 119.7(4) .
N32 C31 C32 116.9(3) .
C33 C32 C37 118.8(4) .
C33 C32 C31 120.0(4) .
C37 C32 C31 121.2(4) .
C32 C33 C34 120.6(4) .
C32 C33 H33 119.7 .
C34 C33 H33 119.7 .
C35 C34 C33 120.1(4) .
C35 C34 H34 119.9 .
C33 C34 H34 119.9 .
O34 C35 C34 122.4(4) .
O34 C35 C36 118.0(4) .
C34 C35 C36 119.7(4) .
C37 C36 C35 120.0(4) .
C37 C36 H36 120.0 .
C35 C36 H36 120.0 .
C36 C37 C32 120.8(4) .
C36 C37 H37 119.6 .
C32 C37 H37 119.6 .
N31 C38 C39 124.5(4) .
N31 C38 H38 117.7 .
C39 C38 H38 117.7 .
C314 C39 C310 119.1(4) .
C314 C39 C38 116.9(4) .
C310 C39 C38 123.9(4) .
O41 C41 N42 124.4(4) .
O41 C41 C42 117.9(4) .
N42 C41 C42 117.7(3) .
C47 C42 C43 118.6(4) .
C47 C42 C41 121.0(4) .
C43 C42 C41 120.3(4) .
C44 C43 C42 120.7(4) .
C44 C43 H43 119.7 .
C42 C43 H43 119.7 .
C43 C44 C45 120.1(4) .
C43 C44 H44 120.0 .
C45 C44 H44 120.0 .
O44 C45 C44 121.9(4) .
O44 C45 C46 118.2(4) .
C44 C45 C46 119.8(4) .
C47 C46 C45 119.9(4) .
C47 C46 H46 120.1 .
C45 C46 H46 120.1 .
C42 C47 C46 121.0(4) .
C42 C47 H47 119.5 .
C46 C47 H47 119.5 .
N41 C48 C49 124.7(4) .
N41 C48 H48 117.7 .
C49 C48 H48 117.7 .
C414 C49 C410 118.7(4) .
C414 C49 C48 116.6(4) .
C410 C49 C48 124.6(4) .
O12 C110 C19 123.2(3) .
O12 C110 C111 117.8(3) .
C19 C110 C111 119.1(3) .
O13 C111 C112 124.6(3) .
O13 C111 C110 114.0(3) .
C112 C111 C110 121.3(3) .
C111 C112 C113 119.6(4) .
C111 C112 H112 120.2 .
C113 C112 H112 120.2 .
C114 C113 C112 120.3(4) .
C114 C113 H113 119.8 .
C112 C113 H113 119.8 .
C113 C114 C19 121.1(4) .
C113 C114 H114 119.5 .
C19 C114 H114 119.5 .
O13 C115 H11A 109.5 .
O13 C115 H11B 109.5 .
H11A C115 H11B 109.5 .
O13 C115 H11C 109.5 .
H11A C115 H11C 109.5 .
H11B C115 H11C 109.5 .
O22 C210 C211 118.2(4) .
O22 C210 C29 123.3(4) .
C211 C210 C29 118.4(4) .
O23 C211 C212 124.3(4) .
O23 C211 C210 114.0(4) .
C212 C211 C210 121.6(4) .
C211 C212 C213 119.6(5) .
C211 C212 H212 120.2 .
C213 C212 H212 120.2 .
C214 C213 C212 120.9(4) .
C214 C213 H213 119.6 .
C212 C213 H213 119.6 .
C213 C214 C29 120.6(4) .
C213 C214 H214 119.7 .
C29 C214 H214 119.7 .
O23 C215 H21A 109.5 .
O23 C215 H21B 109.5 .
H21A C215 H21B 109.5 .
O23 C215 H21C 109.5 .
H21A C215 H21C 109.5 .
H21B C215 H21C 109.5 .
O32 C310 C311 120.1(3) .
O32 C310 C39 122.5(4) .
C311 C310 C39 117.3(4) .
O33 C311 C312 123.2(4) .
O33 C311 C310 114.9(3) .
C312 C311 C310 121.9(4) .
C311 C312 C313 120.1(4) .
C311 C312 H312 120.0 .
C313 C312 H312 120.0 .
C314 C313 C312 119.3(4) .
C314 C313 H313 120.3 .
C312 C313 H313 120.3 .
C313 C314 C39 122.1(4) .
C313 C314 H314 118.9 .
C39 C314 H314 118.9 .
O33 C315 H31A 109.5 .
O33 C315 H31B 109.5 .
H31A C315 H31B 109.5 .
O33 C315 H31C 109.5 .
H31A C315 H31C 109.5 .
H31B C315 H31C 109.5 .
O42 C410 C411 118.9(3) .
O42 C410 C49 122.9(4) .
C411 C410 C49 118.2(4) .
O43 C411 C412 123.5(4) .
O43 C411 C410 114.8(4) .
C412 C411 C410 121.6(4) .
C411 C412 C413 119.9(4) .
C411 C412 H412 120.0 .
C413 C412 H412 120.0 .
C414 C413 C412 119.6(4) .
C414 C413 H413 120.2 .
C412 C413 H413 120.2 .
C413 C414 C49 121.9(4) .
C413 C414 H414 119.1 .
C49 C414 H414 119.1 .
O43 C415 H41A 109.5 .
O43 C415 H41B 109.5 .
H41A C415 H41B 109.5 .
O43 C415 H41C 109.5 .
H41A C415 H41C 109.5 .
H41B C415 H41C 109.5 .
O1E C1E C2E 122.9(12) .
O1E C1E H1E1 106.6 .
C2E C1E H1E1 106.6 .
O1E C1E H1E2 106.6 .
C2E C1E H1E2 106.6 .
H1E1 C1E H1E2 106.6 .
C1E C2E H2E1 109.5 .
C1E C2E H2E2 109.5 .
H2E1 C2E H2E2 109.5 .
C1E C2E H2E3 109.5 .
H2E1 C2E H2E3 109.5 .
H2E2 C2E H2E3 109.5 .
O2E C3E C4E 137.3(17) .
O2E C3E H3E1 102.8 .
C4E C3E H3E1 102.8 .
O2E C3E H3E2 102.8 .
C4E C3E H3E2 102.8 .
H3E1 C3E H3E2 105.0 .
C3E C4E H4E1 109.5 .
C3E C4E H4E2 109.5 .
H4E1 C4E H4E2 109.5 .
C3E C4E H4E3 109.5 .
H4E1 C4E H4E3 109.5 .
H4E2 C4E H4E3 109.5 .
C6E O3E C6E 146(2) 2_454
O3E C6E C5E 98.8(16) .
O4E C7E C8E 108(2) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O11 1.911(3) .
Cu1 N11 1.921(3) .
Cu1 O12 1.929(3) .
Cu1 O32 1.981(3) .
Cu1 O33 2.361(3) .
Cu2 O21 1.916(3) .
Cu2 N21 1.932(3) .
Cu2 O22 1.942(3) .
Cu2 O42 1.994(3) .
Cu2 O43 2.343(3) .
Cu3 N31 1.918(3) .
Cu3 O31 1.942(3) .
Cu3 O32 1.964(3) .
Cu3 O22 1.996(3) .
Cu3 O23 2.349(3) .
Cu4 N41 1.907(3) .
Cu4 O41 1.926(3) .
Cu4 O12 1.976(3) .
Cu4 O42 1.990(3) .
Cu4 O13 2.304(3) .
N11 C18 1.294(5) .
N11 N12 1.395(4) .
N12 C11 1.324(5) .
N21 C28 1.285(5) .
N21 N22 1.396(5) .
N22 C21 1.318(5) .
N31 C38 1.290(5) .
N31 N32 1.389(5) .
N32 C31 1.325(5) .
N41 C48 1.289(6) .
N41 N42 1.383(5) .
N42 C41 1.316(6) .
O11 C11 1.288(5) .
O12 C110 1.353(4) .
O13 C111 1.375(4) .
O13 C115 1.418(5) .
O14 C15 1.370(5) .
O14 H14O 0.84(2) .
O21 C21 1.293(4) .
O22 C210 1.344(5) .
O23 C211 1.378(5) .
O23 C215 1.424(6) .
O24 C25 1.364(5) .
O24 H24O 0.84(2) .
O31 C31 1.301(5) .
O32 C310 1.352(5) .
O33 C311 1.379(5) .
O33 C315 1.428(5) .
O34 C35 1.358(5) .
O34 H34O 0.8400 .
O41 C41 1.295(5) .
O42 C410 1.352(5) .
O43 C411 1.380(5) .
O43 C415 1.428(5) .
O44 C45 1.371(5) .
O44 H44O 0.83(2) .
C11 C12 1.482(6) .
C12 C17 1.389(6) .
C12 C13 1.398(6) .
C13 C14 1.370(7) .
C13 H13 0.9500 .
C14 C15 1.384(7) .
C14 H14 0.9500 .
C15 C16 1.392(7) .
C16 C17 1.391(6) .
C16 H16 0.9500 .
C17 H17 0.9500 .
C18 C19 1.438(5) .
C18 H18 0.9500 .
C19 C110 1.402(5) .
C19 C114 1.424(5) .
C21 C22 1.478(5) .
C22 C23 1.388(6) .
C22 C27 1.396(5) .
C23 C24 1.368(6) .
C23 H23 0.9500 .
C24 C25 1.393(6) .
C24 H24 0.9500 .
C25 C26 1.394(6) .
C26 C27 1.383(6) .
C26 H26 0.9500 .
C27 H27 0.9500 .
C28 C29 1.441(6) .
C28 H28 0.9500 .
C29 C210 1.412(5) .
C29 C214 1.422(6) .
C31 C32 1.472(6) .
C32 C33 1.384(6) .
C32 C37 1.402(5) .
C33 C34 1.393(6) .
C33 H33 0.9500 .
C34 C35 1.387(6) .
C34 H34 0.9500 .
C35 C36 1.394(6) .
C36 C37 1.378(6) .
C36 H36 0.9500 .
C37 H37 0.9500 .
C38 C39 1.434(6) .
C38 H38 0.9500 .
C39 C314 1.411(6) .
C39 C310 1.419(6) .
C41 C42 1.486(6) .
C42 C47 1.381(6) .
C42 C43 1.401(5) .
C43 C44 1.379(6) .
C43 H43 0.9500 .
C44 C45 1.384(6) .
C44 H44 0.9500 .
C45 C46 1.387(6) .
C46 C47 1.383(6) .
C46 H46 0.9500 .
C47 H47 0.9500 .
C48 C49 1.446(6) .
C48 H48 0.9500 .
C49 C414 1.400(6) .
C49 C410 1.418(6) .
C110 C111 1.405(5) .
C111 C112 1.384(5) .
C112 C113 1.393(5) .
C112 H112 0.9500 .
C113 C114 1.369(6) .
C113 H113 0.9500 .
C114 H114 0.9500 .
C115 H11A 0.9800 .
C115 H11B 0.9800 .
C115 H11C 0.9800 .
C210 C211 1.405(6) .
C211 C212 1.383(6) .
C212 C213 1.384(7) .
C212 H212 0.9500 .
C213 C214 1.368(7) .
C213 H213 0.9500 .
C214 H214 0.9500 .
C215 H21A 0.9800 .
C215 H21B 0.9800 .
C215 H21C 0.9800 .
C310 C311 1.404(6) .
C311 C312 1.382(6) .
C312 C313 1.394(6) .
C312 H312 0.9500 .
C313 C314 1.354(7) .
C313 H313 0.9500 .
C314 H314 0.9500 .
C315 H31A 0.9800 .
C315 H31B 0.9800 .
C315 H31C 0.9800 .
C410 C411 1.403(6) .
C411 C412 1.382(6) .
C412 C413 1.387(7) .
C412 H412 0.9500 .
C413 C414 1.373(7) .
C413 H413 0.9500 .
C414 H414 0.9500 .
C415 H41A 0.9800 .
C415 H41B 0.9800 .
C415 H41C 0.9800 .
O1E C1E 1.340(14) .
C1E C2E 1.446(5) .
C1E H1E1 0.9900 .
C1E H1E2 0.9900 .
C2E H2E1 0.9800 .
C2E H2E2 0.9800 .
C2E H2E3 0.9800 .
O2E C3E 1.301(15) .
C3E C4E 1.455(5) .
C3E H3E1 0.9900 .
C3E H3E2 0.9900 .
C4E H4E1 0.9800 .
C4E H4E2 0.9800 .
C4E H4E3 0.9800 .
O3E C6E 1.38(2) .
O3E C6E 1.38(2) 2_454
C5E C6E 1.452(5) .
O4E C7E 1.393(19) .
C7E C8E 1.458(5) .
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
O14 H14O O14 0.84(2) 1.88(6) 2.648(8) 152(12) 2_656
C24 H24 O31 0.95 2.62 3.305(5) 129.8 8_465
C312 H312 O2E 0.95 2.65 3.548(10) 158.1 5_576
C4E H4E2 O1W 0.98 1.72 2.37(3) 120.0 .
C4E H4E3 O1W 0.98 2.52 3.22(4) 128.1 7_465
O24 H24O O31 0.84(2) 1.95(3) 2.757(4) 161(7) 8_465
O34 H34O N12 0.84 1.93 2.769(4) 176.3 4_546
C24 H24 O31 0.95 2.62 3.305(5) 129.8 8_465
C312 H312 O2E 0.95 2.65 3.548(10) 158.1 5_576
C4E H4E2 O1W 0.98 1.72 2.37(3) 120.0 .
C4E H4E3 O1W 0.98 2.52 3.22(4) 128.1 7_465
O24 H24O O31 0.84(2) 1.95(3) 2.757(4) 161(7) 8_465
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
C18 N11 N12 C11 -179.4(3) .
Cu1 N11 N12 C11 4.2(4) .
C28 N21 N22 C21 175.2(4) .
Cu2 N21 N22 C21 -2.2(4) .
C38 N31 N32 C31 -176.7(4) .
Cu3 N31 N32 C31 3.2(4) .
C48 N41 N42 C41 -175.5(4) .
Cu4 N41 N42 C41 3.2(4) .
Cu1 O11 C11 N12 -3.1(5) .
Cu1 O11 C11 C12 174.1(3) .
N11 N12 C11 O11 -0.7(5) .
N11 N12 C11 C12 -177.8(3) .
O11 C11 C12 C17 161.8(4) .
N12 C11 C12 C17 -20.8(6) .
O11 C11 C12 C13 -18.4(6) .
N12 C11 C12 C13 159.0(4) .
C17 C12 C13 C14 -0.2(7) .
C11 C12 C13 C14 180.0(4) .
C12 C13 C14 C15 0.1(8) .
C13 C14 C15 O14 -179.6(5) .
C13 C14 C15 C16 0.2(8) .
O14 C15 C16 C17 179.3(5) .
C14 C15 C16 C17 -0.5(8) .
C13 C12 C17 C16 -0.1(7) .
C11 C12 C17 C16 179.7(4) .
C15 C16 C17 C12 0.4(8) .
N12 N11 C18 C19 179.0(3) .
Cu1 N11 C18 C19 -5.2(6) .
N11 C18 C19 C110 0.4(6) .
N11 C18 C19 C114 -179.6(4) .
Cu2 O21 C21 N22 3.2(5) .
Cu2 O21 C21 C22 -178.1(3) .
N21 N22 C21 O21 -0.7(5) .
N21 N22 C21 C22 -179.3(3) .
O21 C21 C22 C23 -19.4(5) .
N22 C21 C22 C23 159.3(4) .
O21 C21 C22 C27 157.4(4) .
N22 C21 C22 C27 -23.9(6) .
C27 C22 C23 C24 -1.1(7) .
C21 C22 C23 C24 175.8(4) .
C22 C23 C24 C25 -0.9(7) .
C23 C24 C25 O24 -176.1(4) .
C23 C24 C25 C26 2.5(7) .
O24 C25 C26 C27 176.5(4) .
C24 C25 C26 C27 -2.1(7) .
C25 C26 C27 C22 0.2(7) .
C23 C22 C27 C26 1.4(6) .
C21 C22 C27 C26 -175.4(4) .
N22 N21 C28 C29 -178.7(4) .
Cu2 N21 C28 C29 -1.7(6) .
N21 C28 C29 C210 -1.7(7) .
N21 C28 C29 C214 177.4(4) .
Cu3 O31 C31 N32 -3.7(5) .
Cu3 O31 C31 C32 175.6(3) .
N31 N32 C31 O31 0.4(6) .
N31 N32 C31 C32 -178.8(3) .
O31 C31 C32 C33 -9.8(6) .
N32 C31 C32 C33 169.5(4) .
O31 C31 C32 C37 172.4(4) .
N32 C31 C32 C37 -8.4(6) .
C37 C32 C33 C34 0.6(6) .
C31 C32 C33 C34 -177.2(4) .
C32 C33 C34 C35 -1.2(7) .
C33 C34 C35 O34 -179.7(4) .
C33 C34 C35 C36 0.9(6) .
O34 C35 C36 C37 -179.5(4) .
C34 C35 C36 C37 0.0(6) .
C35 C36 C37 C32 -0.6(7) .
C33 C32 C37 C36 0.3(6) .
C31 C32 C37 C36 178.1(4) .
N32 N31 C38 C39 179.6(4) .
Cu3 N31 C38 C39 -0.2(7) .
N31 C38 C39 C314 -172.1(5) .
N31 C38 C39 C310 8.9(8) .
Cu4 O41 C41 N42 -8.4(5) .
Cu4 O41 C41 C42 170.0(3) .
N41 N42 C41 O41 3.7(6) .
N41 N42 C41 C42 -174.7(3) .
O41 C41 C42 C47 6.5(6) .
N42 C41 C42 C47 -175.0(4) .
O41 C41 C42 C43 -170.6(4) .
N42 C41 C42 C43 7.8(6) .
C47 C42 C43 C44 1.3(7) .
C41 C42 C43 C44 178.5(4) .
C42 C43 C44 C45 -0.1(7) .
C43 C44 C45 O44 177.4(4) .
C43 C44 C45 C46 -1.2(7) .
O44 C45 C46 C47 -177.3(4) .
C44 C45 C46 C47 1.3(7) .
C43 C42 C47 C46 -1.2(7) .
C41 C42 C47 C46 -178.3(4) .
C45 C46 C47 C42 -0.1(7) .
N42 N41 C48 C49 -175.5(4) .
Cu4 N41 C48 C49 5.9(7) .
N41 C48 C49 C414 -174.9(5) .
N41 C48 C49 C410 8.2(7) .
Cu1 O12 C110 C19 4.7(5) .
Cu4 O12 C110 C19 168.0(3) .
Cu1 O12 C110 C111 -175.3(2) .
Cu4 O12 C110 C111 -11.9(4) .
C114 C19 C110 O12 179.9(3) .
C18 C19 C110 O12 -0.1(6) .
C114 C19 C110 C111 -0.2(5) .
C18 C19 C110 C111 179.8(3) .
C115 O13 C111 C112 9.3(6) .
Cu4 O13 C111 C112 -173.7(3) .
C115 O13 C111 C110 -171.6(4) .
Cu4 O13 C111 C110 5.5(4) .
O12 C110 C111 O13 2.8(5) .
C19 C110 C111 O13 -177.1(3) .
O12 C110 C111 C112 -178.0(3) .
C19 C110 C111 C112 2.1(6) .
O13 C111 C112 C113 176.6(4) .
C110 C111 C112 C113 -2.5(6) .
C111 C112 C113 C114 0.9(6) .
C112 C113 C114 C19 1.0(6) .
C110 C19 C114 C113 -1.4(6) .
C18 C19 C114 C113 178.6(4) .
Cu2 O22 C210 C211 -169.4(3) .
Cu3 O22 C210 C211 -1.5(5) .
Cu2 O22 C210 C29 12.9(5) .
Cu3 O22 C210 C29 -179.3(3) .
C214 C29 C210 O22 176.7(4) .
C28 C29 C210 O22 -4.2(7) .
C214 C29 C210 C211 -1.1(6) .
C28 C29 C210 C211 178.1(4) .
C215 O23 C211 C212 13.1(7) .
Cu3 O23 C211 C212 178.1(4) .
C215 O23 C211 C210 -166.1(5) .
Cu3 O23 C211 C210 -1.2(5) .
O22 C210 C211 O23 1.7(6) .
C29 C210 C211 O23 179.6(4) .
O22 C210 C211 C212 -177.5(4) .
C29 C210 C211 C212 0.3(7) .
O23 C211 C212 C213 -178.7(5) .
C210 C211 C212 C213 0.5(8) .
C211 C212 C213 C214 -0.6(9) .
C212 C213 C214 C29 -0.2(9) .
C210 C29 C214 C213 1.0(8) .
C28 C29 C214 C213 -178.2(5) .
Cu3 O32 C310 C311 163.8(3) .
Cu1 O32 C310 C311 9.1(5) .
Cu3 O32 C310 C39 -18.7(5) .
Cu1 O32 C310 C39 -173.4(3) .
C314 C39 C310 O32 -177.6(4) .
C38 C39 C310 O32 1.4(7) .
C314 C39 C310 C311 0.0(7) .
C38 C39 C310 C311 178.9(4) .
C315 O33 C311 C312 25.6(6) .
Cu1 O33 C311 C312 171.7(4) .
C315 O33 C311 C310 -155.0(4) .
Cu1 O33 C311 C310 -8.9(4) .
O32 C310 C311 O33 1.5(6) .
C39 C310 C311 O33 -176.1(4) .
O32 C310 C311 C312 -179.1(4) .
C39 C310 C311 C312 3.3(6) .
O33 C311 C312 C313 174.9(4) .
C310 C311 C312 C313 -4.5(7) .
C311 C312 C313 C314 2.2(8) .
C312 C313 C314 C39 1.1(9) .
C310 C39 C314 C313 -2.2(8) .
C38 C39 C314 C313 178.8(5) .
Cu4 O42 C410 C411 165.4(3) .
Cu2 O42 C410 C411 14.2(5) .
Cu4 O42 C410 C49 -16.8(5) .
Cu2 O42 C410 C49 -168.0(3) .
C414 C49 C410 O42 -178.5(4) .
C48 C49 C410 O42 -1.7(7) .
C414 C49 C410 C411 -0.7(6) .
C48 C49 C410 C411 176.1(4) .
C415 O43 C411 C412 24.1(6) .
Cu2 O43 C411 C412 168.1(4) .
C415 O43 C411 C410 -158.6(4) .
Cu2 O43 C411 C410 -14.6(4) .
O42 C410 C411 O43 2.7(6) .
C49 C410 C411 O43 -175.2(4) .
O42 C410 C411 C412 -179.9(4) .
C49 C410 C411 C412 2.2(6) .
O43 C411 C412 C413 175.4(5) .
C410 C411 C412 C413 -1.8(7) .
C411 C412 C413 C414 -0.2(8) .
C412 C413 C414 C49 1.7(9) .
C410 C49 C414 C413 -1.2(8) .
C48 C49 C414 C413 -178.3(5) .
C6E O3E C6E C5E 132.1(16) 2_454
