#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:15:42 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179834 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/30/7013046.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_7013046
loop_
_publ_author_name
'Gudneppanavar Rajsekhar'
'Ajay K. Sah'
'Chebrolu P. Rao'
'Philippe Guionneau'
'Muktha Bharathy'
'T. N. GuruRow'
_publ_section_title
;
 Bis-(μ-saccharide-C-2-oxo) dinuclear Cu(II) complexes of
 4,6-O-butylidene/ethylidene-N-(α-hydroxynaphthylidene/o-hydroxybenzylidene/5-bromo-o-hydroxybenzylidene)-β-D-glucopyranosylamine:
 structural aspects and data correlations
;
_journal_issue                   15
_journal_name_full               'Dalton Trans.'
_journal_page_first              3126
_journal_page_last               3135
_journal_paper_doi               10.1039/b303729k
_journal_year                    2003
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C44 H52 Cu2 N4 O12, 2(O)'
_chemical_formula_sum            'C44 H52 Cu2 N4 O14'
_chemical_formula_weight         988.00
_chemical_name_systematic
;
?
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_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_creation_date             'Jul 24 21:00:49 2002'
_audit_creation_method           'PLATON <TABLE ACC> option'
_audit_update_record
;
?
;
_cell_angle_alpha                96.248(5)
_cell_angle_beta                 107.684(5)
_cell_angle_gamma                113.876(4)
_cell_formula_units_Z            1
_cell_length_a                   9.740(3)
_cell_length_b                   11.316(3)
_cell_length_c                   12.034(4)
_cell_measurement_reflns_used    9107
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.8
_cell_measurement_theta_min      1.8
_cell_volume                     1113.9(6)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics
'Ortep-3 for Windows (Farrugia, 1997) and CAMERON (Watkin et al., 1996)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.910
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.046
_diffrn_reflns_av_sigmaI/netI    0.038
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9107
_diffrn_reflns_reduction_process
;
?
;
_diffrn_reflns_theta_full        27.77
_diffrn_reflns_theta_max         27.77
_diffrn_reflns_theta_min         1.84
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.026
_exptl_absorpt_correction_type   ' ?               '
_exptl_absorpt_process_details   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             514
_exptl_crystal_size_max          0.117
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.52
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details 'Flack H.D. (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0077(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.96
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     731
_refine_ls_number_reflns         9107
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.96
_refine_ls_R_factor_all          0.046
_refine_ls_R_factor_gt           0.038
_refine_ls_shift/su_max          0.07
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1534P)²+0.0248P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.086
_refine_ls_wR_factor_ref         0.09
_reflns_number_gt                9107
_reflns_number_total             12295
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b303729k.txt
_cod_data_source_block           gr1_m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1114.0(6)
_cod_database_code               7013046
loop_
_symmetry_equiv_pos_as_xyz
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
Cu1 Cu 0.68717(4) 1.02149(3) 0.41045(3) 0.04054(13) Uani 1 1 d . . .
Cu2 Cu 0.87046(4) 0.91491(3) 0.30462(3) 0.04433(14) Uani 1 1 d . . .
O2 O 0.6425(4) 0.8707(3) 0.2819(3) 0.0405(8) Uani 1 1 d . . .
O1 O 0.9098(4) 1.0596(3) 0.4320(3) 0.0468(9) Uani 1 1 d . . .
O12 O 0.8278(5) 0.7859(4) 0.1664(3) 0.0532(10) Uani 1 1 d . . .
O11 O 0.7354(4) 1.1487(4) 0.5544(3) 0.0501(9) Uani 1 1 d . . .
O6 O 0.2517(4) 0.6836(3) 0.2990(3) 0.0467(8) Uani 1 1 d . . .
O10 O 0.2041(4) 0.4269(3) 0.0572(3) 0.0453(8) Uani 1 1 d . . .
N1 N 1.0721(4) 1.0448(4) 0.2949(3) 0.0399(8) Uani 1 1 d . . .
N2 N 0.4697(5) 0.9057(4) 0.3990(3) 0.0434(9) Uani 1 1 d . . .
O7 O 1.3171(4) 1.5223(3) 0.6321(3) 0.0498(8) Uani 1 1 d . . .
C23 C 0.6336(6) 1.1441(5) 0.6080(4) 0.0412(12) Uani 1 1 d . . .
C11 C 0.9196(6) 0.7913(5) 0.1059(5) 0.0445(12) Uani 1 1 d . . .
C38 C 0.4419(6) 0.6421(5) 0.1652(4) 0.0372(10) Uani 1 1 d . . .
N4 N 0.6468(5) 1.1531(4) 0.2852(4) 0.0510(10) Uani 1 1 d . . .
C2 C 1.1006(6) 1.2945(5) 0.5435(5) 0.0443(12) Uani 1 1 d . . .
C16 C 1.0743(6) 0.9027(5) 0.1334(4) 0.0412(11) Uani 1 1 d . . .
N3 N 0.9128(5) 0.7866(4) 0.4295(4) 0.0471(10) Uani 1 1 d . . .
C28 C 0.4772(6) 1.0391(5) 0.5743(4) 0.0440(12) Uani 1 1 d . . .
C4 C 1.4862(8) 1.6076(6) 0.6712(6) 0.0680(16) Uani 1 1 d . . .
C29 C 0.4044(6) 0.9241(5) 0.4723(5) 0.0471(12) Uani 1 1 d . . .
C17 C 1.1394(6) 1.0258(5) 0.2232(4) 0.0413(10) Uani 1 1 d . . .
C8 C 1.5067(7) 1.4834(6) 0.5120(6) 0.0676(16) Uani 1 1 d . . .
C14 C 1.1088(7) 0.7903(6) -0.0324(5) 0.0558(14) Uani 1 1 d . . .
C26 C 0.4408(8) 1.1524(7) 0.7379(5) 0.0660(17) Uani 1 1 d . . .
C44 C 0.6137(10) 1.2522(7) 0.3112(7) 0.079(2) Uani 1 1 d . . .
C3 C 1.2799(5) 1.3892(4) 0.5780(4) 0.0419(10) Uani 1 1 d . . .
C43 C 0.5779(11) 1.3222(8) 0.2349(7) 0.094(2) Uani 1 1 d . . .
H43 H 0.5564 1.3914 0.2595 0.113 Uiso 1 1 calc R . .
C25 C 0.5931(8) 1.2558(7) 0.7680(5) 0.0540(15) Uani 1 1 d . . .
C13 C 0.9570(8) 0.6802(7) -0.0609(5) 0.0578(15) Uani 1 1 d . . .
C12 C 0.8649(7) 0.6802(5) 0.0067(5) 0.0486(13) Uani 1 1 d . . .
C24 C 0.6863(7) 1.2515(6) 0.7052(5) 0.0542(14) Uani 1 1 d . . .
H24 H 0.7894 1.3231 0.7282 0.065 Uiso 1 1 calc R . .
O8 O 1.5366(4) 1.6133(3) 0.5731(3) 0.0723(9) Uani 1 1 d . . .
C27 C 0.3830(7) 1.0451(6) 0.6418(5) 0.0545(14) Uani 1 1 d . . .
C37 C 0.2909(5) 0.5316(4) 0.1679(4) 0.0402(10) Uani 1 1 d . . .
C30 C 0.3872(4) 0.7927(3) 0.2932(3) 0.0410(8) Uani 1 1 d . . .
C31 C 0.1737(4) 0.5817(4) 0.1860(4) 0.0469(8) Uani 1 1 d . . .
C15 C 1.1629(7) 0.8964(6) 0.0605(5) 0.0501(13) Uani 1 1 d . . .
C22 C 0.8965(7) 0.7995(6) 0.5349(5) 0.0592(14) Uani 1 1 d . . .
C1 C 1.0700(4) 1.1600(4) 0.4760(3) 0.0366(8) Uani 1 1 d . . .
C21 C 0.9299(9) 0.7318(7) 0.6171(6) 0.0700(17) Uani 1 1 d . . .
C41 C 0.6129(9) 1.1977(8) 0.0954(6) 0.0739(19) Uani 1 1 d . . .
C20 C 0.9837(11) 0.6419(9) 0.5870(8) 0.091(3) Uani 1 1 d . . .
C42 C 0.5733(8) 1.2925(7) 0.1239(7) 0.077(2) Uani 1 1 d . . .
O3 O 1.2905(4) 1.2614(3) 0.4059(3) 0.0508(9) Uani 1 1 d . . .
C9 C 1.3284(5) 1.3927(4) 0.4697(4) 0.0490(9) Uani 1 1 d . . .
C10 C 1.1229(4) 1.1778(3) 0.3693(3) 0.0404(8) Uani 1 1 d . . .
C39 C 0.5155(4) 0.7534(4) 0.2808(3) 0.0359(8) Uani 1 1 d . . .
C40 C 0.6467(9) 1.1298(8) 0.1764(6) 0.0647(18) Uani 1 1 d . . .
C18 C 0.9665(7) 0.7003(6) 0.4029(5) 0.0590(13) Uani 1 1 d . . .
C19 C 1.0044(10) 0.6264(7) 0.4792(7) 0.086(2) Uani 1 1 d . . .
O9 O -0.0435(3) 0.3641(3) 0.0771(3) 0.0741(9) Uani 1 1 d . . .
C35 C 0.0965(7) 0.1531(6) -0.0739(5) 0.0753(15) Uani 1 1 d . . .
H35A H 0.1884 0.2242 -0.0816 0.090 Uiso 1 1 calc R . .
H35B H 0.1384 0.1223 -0.0054 0.090 Uiso 1 1 calc R . .
C32 C 0.0219(7) 0.4661(7) 0.1827(7) 0.0677(18) Uani 1 1 d . . .
C34 C -0.0121(7) 0.2098(6) -0.0487(6) 0.0708(16) Uani 1 1 d . . .
C33 C 0.0700(6) 0.3203(5) 0.0627(5) 0.0557(13) Uani 1 1 d . . .
C5 C 1.5184(9) 1.7472(6) 0.7273(7) 0.106(3) Uani 1 1 d . . .
H5A H 1.4491 1.7732 0.6699 0.127 Uiso 1 1 calc R . .
H5B H 1.6304 1.8099 0.7445 0.127 Uiso 1 1 calc R . .
C6 C 1.4871(10) 1.7558(7) 0.8432(7) 0.122(3) Uani 1 1 d . . .
H6A H 1.3705 1.7107 0.8219 0.147 Uiso 1 1 calc R . .
H6B H 1.5321 1.7062 0.8900 0.147 Uiso 1 1 calc R . .
C36 C 0.0100(9) 0.0380(6) -0.1874(5) 0.0853(18) Uani 1 1 d . . .
H36A H -0.0849 -0.0306 -0.1827 0.128 Uiso 1 1 calc R . .
H36B H 0.0817 0.0019 -0.1945 0.128 Uiso 1 1 calc R . .
H36C H -0.0214 0.0699 -0.2568 0.128 Uiso 1 1 calc R . .
C7 C 1.5461(16) 1.8772(11) 0.9136(10) 0.201(6) Uani 1 1 d . . .
H7A H 1.6610 1.9125 0.9567 0.302 Uiso 1 1 calc R . .
H7B H 1.4941 1.8726 0.9703 0.302 Uiso 1 1 calc R . .
H7C H 1.5261 1.9347 0.8649 0.302 Uiso 1 1 calc R . .
O4 O 1.0650(4) 1.2903(3) 0.6492(2) 0.0572(7) Uani 1 1 d . . .
O5 O 0.5439(4) 0.5875(3) 0.1517(3) 0.0550(7) Uani 1 1 d . . .
O13 O 1.1112(6) 1.5055(5) 0.8222(4) 0.0951(14) Uani 1 1 d . . .
O14 O 0.4254(9) 0.4295(7) -0.1074(6) 0.142(2) Uani 1 1 d . . .
H26 H 0.383(6) 1.152(5) 0.778(4) 0.057(15) Uiso 1 1 d . . .
H17 H 1.237(5) 1.104(4) 0.234(3) 0.041(11) Uiso 1 1 d . . .
H12 H 0.775(5) 0.617(4) -0.015(4) 0.053(12) Uiso 1 1 d . . .
H18' H 1.346(4) 1.360(3) 0.636(3) 0.033(8) Uiso 1 1 d . . .
H15 H 1.237(5) 0.964(4) 0.072(3) 0.027(10) Uiso 1 1 d . . .
H27 H 0.266(5) 0.974(4) 0.609(3) 0.037(10) Uiso 1 1 d . . .
H25 H 0.635(7) 1.318(6) 0.832(5) 0.070(19) Uiso 1 1 d . . .
H13 H 0.929(5) 0.612(5) -0.121(4) 0.038(13) Uiso 1 1 d . . .
H29 H 0.314(5) 0.864(4) 0.469(3) 0.033(11) Uiso 1 1 d . . .
H22 H 0.885(5) 0.885(4) 0.561(3) 0.048(12) Uiso 1 1 d . . .
H32A H 0.062(6) 0.455(5) 0.245(4) 0.046(15) Uiso 1 1 d . . .
H38 H 0.419(4) 0.663(4) 0.095(3) 0.044(10) Uiso 1 1 d . . .
H44 H 0.617(6) 1.263(5) 0.374(4) 0.052(15) Uiso 1 1 d . . .
H8A H 1.527(5) 1.506(4) 0.434(4) 0.050(11) Uiso 1 1 d . . .
H20 H 0.993(6) 0.605(5) 0.618(4) 0.037(14) Uiso 1 1 d . . .
H31 H 0.141(4) 0.611(3) 0.125(3) 0.044(10) Uiso 1 1 d . . .
H4 H 1.550(4) 1.574(3) 0.731(3) 0.043(10) Uiso 1 1 d . . .
H37 H 0.329(4) 0.487(3) 0.246(3) 0.041(9) Uiso 1 1 d . . .
H18 H 0.978(6) 0.693(5) 0.319(4) 0.077(16) Uiso 1 1 d . . .
H21 H 0.910(6) 0.741(5) 0.696(5) 0.085(17) Uiso 1 1 d . . .
H34A H -0.103(6) 0.157(5) -0.064(4) 0.062(13) Uiso 1 1 d . . .
H19 H 1.057(6) 0.579(5) 0.462(5) 0.097(16) Uiso 1 1 d . . .
H32B H -0.046(5) 0.502(4) 0.197(4) 0.067(13) Uiso 1 1 d . . .
H2 H 1.035(4) 1.331(3) 0.490(3) 0.030(8) Uiso 1 1 d . . .
H9 H 1.275(4) 1.432(3) 0.410(3) 0.047(10) Uiso 1 1 d . . .
H5C H 0.611(4) 0.640(4) 0.149(3) 0.033(11) Uiso 1 1 d . . .
H1 H 1.132(4) 1.136(3) 0.531(3) 0.023(7) Uiso 1 1 d . . .
H39 H 0.553(3) 0.718(3) 0.346(3) 0.025(7) Uiso 1 1 d . . .
H10 H 1.069(4) 1.221(3) 0.313(3) 0.042(9) Uiso 1 1 d . . .
H33 H 0.108(5) 0.297(4) 0.138(4) 0.053(11) Uiso 1 1 d . . .
H14 H 1.168(7) 0.792(6) -0.078(5) 0.067(17) Uiso 1 1 d . . .
H30 H 0.344(4) 0.822(3) 0.221(3) 0.031(8) Uiso 1 1 d . . .
H34B H -0.059(6) 0.227(4) -0.120(4) 0.065(14) Uiso 1 1 d . . .
H4A H 0.974(6) 1.245(5) 0.633(4) 0.072(15) Uiso 1 1 d . . .
H41 H 0.597(6) 1.156(5) 0.028(4) 0.057(14) Uiso 1 1 d . . .
H40 H 0.675(5) 1.094(4) 0.172(4) 0.015(11) Uiso 1 1 d . . .
H4' H 0.552(7) 1.332(6) 0.070(5) 0.09(2) Uiso 1 1 d . . .
H8B H 1.589(6) 1.467(5) 0.573(5) 0.078(17) Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 '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'
Cu Cu 0.3201 1.2651 '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'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
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
O11 Cu1 N2 93.61(16) . . ?
O11 Cu1 O1 98.49(15) . . ?
N2 Cu1 O1 152.71(14) . . ?
O11 Cu1 O2 169.91(16) . . ?
N2 Cu1 O2 83.74(15) . . ?
O1 Cu1 O2 80.08(13) . . ?
O11 Cu1 N4 94.26(16) . . ?
N2 Cu1 N4 103.31(16) . . ?
O1 Cu1 N4 100.09(15) . . ?
O2 Cu1 N4 95.83(15) . . ?
O11 Cu1 Cu2 137.10(11) . . ?
N2 Cu1 Cu2 121.59(11) . . ?
O1 Cu1 Cu2 39.27(10) . . ?
O2 Cu1 Cu2 40.81(10) . . ?
N4 Cu1 Cu2 99.80(11) . . ?
O12 Cu2 O1 172.96(19) . . ?
O12 Cu2 N1 92.06(15) . . ?
O1 Cu2 N1 85.11(16) . . ?
O12 Cu2 O2 98.77(15) . . ?
O1 Cu2 O2 80.18(14) . . ?
N1 Cu2 O2 145.44(14) . . ?
O12 Cu2 N3 92.35(16) . . ?
O1 Cu2 N3 94.69(15) . . ?
N1 Cu2 N3 112.88(15) . . ?
O2 Cu2 N3 99.43(14) . . ?
O12 Cu2 Cu1 138.73(11) . . ?
O1 Cu2 Cu1 39.67(11) . . ?
N1 Cu2 Cu1 118.12(11) . . ?
O2 Cu2 Cu1 40.51(10) . . ?
N3 Cu2 Cu1 99.86(10) . . ?
C39 O2 Cu1 109.6(3) . . ?
C39 O2 Cu2 130.9(3) . . ?
Cu1 O2 Cu2 98.67(15) . . ?
C1 O1 Cu2 111.4(3) . . ?
C1 O1 Cu1 144.3(3) . . ?
Cu2 O1 Cu1 101.05(15) . . ?
C11 O12 Cu2 128.5(3) . . ?
C23 O11 Cu1 126.1(3) . . ?
C30 O6 C31 108.0(3) . . ?
C33 O10 C37 111.2(4) . . ?
C17 N1 C10 122.8(4) . . ?
C17 N1 Cu2 127.3(3) . . ?
C10 N1 Cu2 109.2(2) . . ?
C29 N2 C30 123.4(4) . . ?
C29 N2 Cu1 126.2(4) . . ?
C30 N2 Cu1 110.4(3) . . ?
C4 O7 C3 109.9(4) . . ?
O11 C23 C24 117.6(5) . . ?
O11 C23 C28 124.9(4) . . ?
C24 C23 C28 117.5(5) . . ?
O12 C11 C12 118.9(5) . . ?
O12 C11 C16 123.7(5) . . ?
C12 C11 C16 117.3(5) . . ?
O5 C38 C37 108.2(4) . . ?
O5 C38 C39 114.5(3) . . ?
C37 C38 C39 107.0(4) . . ?
O5 C38 H38 98(2) . . ?
C37 C38 H38 110(2) . . ?
C39 C38 H38 118(2) . . ?
C40 N4 C44 113.9(5) . . ?
C40 N4 Cu1 121.2(4) . . ?
C44 N4 Cu1 124.8(4) . . ?
O4 C2 C1 113.1(4) . . ?
O4 C2 C3 109.6(4) . . ?
C1 C2 C3 106.4(4) . . ?
O4 C2 H2 108.5(19) . . ?
C1 C2 H2 110.9(18) . . ?
C3 C2 H2 108.1(18) . . ?
C15 C16 C11 118.3(5) . . ?
C15 C16 C17 117.6(5) . . ?
C11 C16 C17 123.9(5) . . ?
C22 N3 C18 117.0(5) . . ?
C22 N3 Cu2 122.2(3) . . ?
C18 N3 Cu2 120.6(3) . . ?
C23 C28 C27 119.1(5) . . ?
C23 C28 C29 123.4(5) . . ?
C27 C28 C29 117.5(5) . . ?
O8 C4 O7 111.2(5) . . ?
O8 C4 C5 107.9(5) . . ?
O7 C4 C5 107.6(5) . . ?
O8 C4 H4 109(2) . . ?
O7 C4 H4 110(2) . . ?
C5 C4 H4 111(2) . . ?
N2 C29 C28 125.6(5) . . ?
N2 C29 H29 122(3) . . ?
C28 C29 H29 112(3) . . ?
N1 C17 C16 124.0(5) . . ?
N1 C17 H17 113(2) . . ?
C16 C17 H17 123(2) . . ?
O8 C8 C9 107.2(4) . . ?
O8 C8 H8A 99(2) . . ?
C9 C8 H8A 105(2) . . ?
O8 C8 H8B 102(3) . . ?
C9 C8 H8B 122(3) . . ?
H8A C8 H8B 119(4) . . ?
C15 C14 C13 119.2(6) . . ?
C15 C14 H14 120(4) . . ?
C13 C14 H14 121(4) . . ?
C27 C26 C25 118.7(6) . . ?
C27 C26 H26 119(4) . . ?
C25 C26 H26 122(4) . . ?
N4 C44 C43 124.8(6) . . ?
N4 C44 H44 110(4) . . ?
C43 C44 H44 125(4) . . ?
O7 C3 C9 107.6(3) . . ?
O7 C3 C2 110.5(4) . . ?
C9 C3 C2 112.3(4) . . ?
O7 C3 H18 108.9(18) . . ?
C9 C3 H18 108.3(18) . . ?
C2 C3 H18 109.1(19) . . ?
C42 C43 C44 119.5(7) . . ?
C42 C43 H43 120.3 . . ?
C44 C43 H43 120.3 . . ?
C24 C25 C26 120.9(6) . . ?
C24 C25 H25 118(4) . . ?
C26 C25 H25 120(4) . . ?
C12 C13 C14 120.3(6) . . ?
C12 C13 H13 124(3) . . ?
C14 C13 H13 115(3) . . ?
C13 C12 C11 121.6(5) . . ?
C13 C12 H12 118(3) . . ?
C11 C12 H12 121(3) . . ?
C25 C24 C23 122.4(6) . . ?
C25 C24 H24 118.8 . . ?
C23 C24 H24 118.8 . . ?
C4 O8 C8 111.7(4) . . ?
C26 C27 C28 121.4(6) . . ?
C26 C27 H27 121(2) . . ?
C28 C27 H27 117(2) . . ?
O10 C37 C38 111.3(4) . . ?
O10 C37 C31 107.2(3) . . ?
C38 C37 C31 112.3(4) . . ?
O10 C37 H37 108.5(16) . . ?
C38 C37 H37 108.4(16) . . ?
C31 C37 H37 109.1(16) . . ?
O6 C30 N2 113.2(3) . . ?
O6 C30 C39 112.3(3) . . ?
N2 C30 C39 106.3(3) . . ?
O6 C30 H30 106.9(17) . . ?
N2 C30 H30 108.5(17) . . ?
C39 C30 H30 109.5(17) . . ?
O6 C31 C32 110.8(4) . . ?
O6 C31 C37 110.0(3) . . ?
C32 C31 C37 110.1(4) . . ?
O6 C31 H31 112(2) . . ?
C32 C31 H31 105(2) . . ?
C37 C31 H31 108(2) . . ?
C14 C15 C16 123.2(6) . . ?
C14 C15 H15 123(3) . . ?
C16 C15 H15 113(3) . . ?
N3 C22 C21 125.1(5) . . ?
N3 C22 H22 113(2) . . ?
C21 C22 H22 120(2) . . ?
O1 C1 C2 115.5(4) . . ?
O1 C1 C10 108.1(3) . . ?
C2 C1 C10 108.7(3) . . ?
O1 C1 H1 108.8(19) . . ?
C2 C1 H1 103.9(18) . . ?
C10 C1 H1 112.0(18) . . ?
C22 C21 C20 116.9(6) . . ?
C22 C21 H21 122(3) . . ?
C20 C21 H21 121(3) . . ?
C42 C41 C40 119.7(7) . . ?
C42 C41 H41 130(3) . . ?
C40 C41 H41 108(3) . . ?
C19 C20 C21 120.1(7) . . ?
C19 C20 H20 118(5) . . ?
C21 C20 H20 122(5) . . ?
C43 C42 C41 117.9(6) . . ?
C43 C42 H4 126(4) . . ?
C41 C42 H4 116(4) . . ?
C10 O3 C9 108.5(3) . . ?
O3 C9 C8 109.8(4) . . ?
O3 C9 C3 112.0(3) . . ?
C8 C9 C3 108.9(4) . . ?
O3 C9 H9 108(2) . . ?
C8 C9 H9 105(2) . . ?
C3 C9 H9 113(2) . . ?
O3 C10 N1 111.8(3) . . ?
O3 C10 C1 112.6(3) . . ?
N1 C10 C1 108.3(3) . . ?
O3 C10 H10 104.4(19) . . ?
N1 C10 H10 105.7(18) . . ?
C1 C10 H10 113.8(19) . . ?
O2 C39 C38 113.0(3) . . ?
O2 C39 C30 105.7(3) . . ?
C38 C39 C30 109.8(3) . . ?
O2 C39 H39 110.7(17) . . ?
C38 C39 H39 106.4(17) . . ?
C30 C39 H39 111.3(18) . . ?
N4 C40 C41 124.1(7) . . ?
N4 C40 H40 110(4) . . ?
C41 C40 H40 125(4) . . ?
N3 C18 C19 123.0(6) . . ?
N3 C18 H18 115(3) . . ?
C19 C18 H18 122(3) . . ?
C18 C19 C20 118.0(6) . . ?
C18 C19 H19 119(3) . . ?
C20 C19 H19 122(3) . . ?
C32 O9 C33 113.0(4) . . ?
C36 C35 C34 113.5(5) . . ?
C36 C35 H35A 108.9 . . ?
C34 C35 H35A 108.9 . . ?
C36 C35 H35B 108.9 . . ?
C34 C35 H35B 108.9 . . ?
H35A C35 H35B 107.7 . . ?
O9 C32 C31 109.6(5) . . ?
O9 C32 H32A 119(4) . . ?
C31 C32 H32A 97(4) . . ?
O9 C32 H32B 118(3) . . ?
C31 C32 H32B 107(3) . . ?
H32A C32 H32B 104(4) . . ?
C33 C34 C35 114.0(5) . . ?
C33 C34 H34A 118(3) . . ?
C35 C34 H34A 115(3) . . ?
C33 C34 H34B 117(3) . . ?
C35 C34 H34B 105(3) . . ?
H34A C34 H34B 82(4) . . ?
O10 C33 O9 110.2(4) . . ?
O10 C33 C34 110.7(5) . . ?
O9 C33 C34 108.8(4) . . ?
O10 C33 H33 107(2) . . ?
O9 C33 H33 104(2) . . ?
C34 C33 H33 116(2) . . ?
C4 C5 C6 112.1(6) . . ?
C4 C5 H5A 109.2 . . ?
C6 C5 H5A 109.2 . . ?
C4 C5 H5B 109.2 . . ?
C6 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
C7 C6 C5 116.8(8) . . ?
C7 C6 H6A 108.1 . . ?
C5 C6 H6A 108.1 . . ?
C7 C6 H6B 108.1 . . ?
C5 C6 H6B 108.1 . . ?
H6A C6 H6B 107.3 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 O4 H4A 111(4) . . ?
C38 O5 H5C 106(3) . . ?
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 O11 1.925(4) . ?
Cu1 N2 1.939(4) . ?
Cu1 O1 1.957(4) . ?
Cu1 O2 1.977(3) . ?
Cu1 N4 2.291(4) . ?
Cu1 Cu2 3.0090(7) . ?
Cu2 O12 1.906(4) . ?
Cu2 O1 1.941(3) . ?
Cu2 N1 1.968(4) . ?
Cu2 O2 1.989(4) . ?
Cu2 N3 2.263(4) . ?
O2 C39 1.397(5) . ?
O1 C1 1.392(5) . ?
O12 C11 1.301(6) . ?
O11 C23 1.326(6) . ?
O6 C30 1.423(5) . ?
O6 C31 1.441(5) . ?
O10 C33 1.400(6) . ?
O10 C37 1.434(5) . ?
N1 C17 1.280(5) . ?
N1 C10 1.465(5) . ?
N2 C29 1.279(6) . ?
N2 C30 1.447(5) . ?
O7 C4 1.418(7) . ?
O7 C3 1.423(5) . ?
C23 C24 1.389(7) . ?
C23 C28 1.397(7) . ?
C11 C12 1.427(7) . ?
C11 C16 1.427(7) . ?
C38 O5 1.404(5) . ?
C38 C37 1.509(6) . ?
C38 C39 1.522(6) . ?
C38 H38 0.89(4) . ?
N4 C40 1.306(8) . ?
N4 C44 1.318(7) . ?
C2 O4 1.417(6) . ?
C2 C1 1.511(6) . ?
C2 C3 1.523(7) . ?
C2 H2 1.00(3) . ?
C16 C15 1.420(7) . ?
C16 C17 1.432(7) . ?
N3 C22 1.326(7) . ?
N3 C18 1.333(6) . ?
C28 C27 1.413(7) . ?
C28 C29 1.442(7) . ?
C4 O8 1.407(7) . ?
C4 C5 1.513(8) . ?
C4 H4 1.02(4) . ?
C29 H29 0.85(4) . ?
C17 H17 0.96(4) . ?
C8 O8 1.441(7) . ?
C8 C9 1.495(7) . ?
C8 H8A 1.05(4) . ?
C8 H8B 1.00(5) . ?
C14 C15 1.345(8) . ?
C14 C13 1.402(9) . ?
C14 H14 0.91(6) . ?
C26 C27 1.369(8) . ?
C26 C25 1.370(9) . ?
C26 H26 0.84(5) . ?
C44 C43 1.334(9) . ?
C44 H44 0.74(4) . ?
C3 C9 1.514(6) . ?
C3 H18 0.98(3) . ?
C43 C42 1.323(10) . ?
C43 H43 0.9300 . ?
C25 C24 1.357(7) . ?
C25 H25 0.84(6) . ?
C13 C12 1.382(7) . ?
C13 H13 0.88(5) . ?
C12 H12 0.81(4) . ?
C24 H24 0.9300 . ?
C27 H27 1.01(4) . ?
C37 C31 1.523(6) . ?
C37 H37 1.15(3) . ?
C30 C39 1.527(5) . ?
C30 H30 1.00(3) . ?
C31 C32 1.513(7) . ?
C31 H31 0.86(4) . ?
C15 H15 0.78(4) . ?
C22 C21 1.357(8) . ?
C22 H22 1.04(4) . ?
C1 C10 1.526(5) . ?
C1 H1 0.89(3) . ?
C21 C20 1.381(10) . ?
C21 H21 1.03(5) . ?
C41 C42 1.324(9) . ?
C41 C40 1.349(9) . ?
C41 H41 0.83(5) . ?
C20 C19 1.376(11) . ?
C20 H20 0.60(4) . ?
C42 H4 0.85(5) . ?
O3 C10 1.406(5) . ?
O3 C9 1.439(5) . ?
C9 H9 1.01(4) . ?
C10 H10 1.02(3) . ?
C39 H39 0.96(3) . ?
C40 H40 0.58(4) . ?
C18 C19 1.374(9) . ?
C18 H18 1.04(5) . ?
C19 H19 0.93(5) . ?
O9 C32 1.395(7) . ?
O9 C33 1.428(6) . ?
C35 C36 1.515(7) . ?
C35 C34 1.525(8) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C32 H32A 0.79(4) . ?
C32 H32B 0.96(5) . ?
C34 C33 1.475(8) . ?
C34 H34A 0.79(5) . ?
C34 H34B 0.92(5) . ?
C33 H33 0.98(4) . ?
C5 C6 1.517(9) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.322(10) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
O4 H4A 0.77(5) . ?
O5 H5C 0.70(4) . ?
