#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:56:45 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179136 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/98/4309817.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_4309817
loop_
_publ_author_name
'Jian-Hao Zhou'
'Ru-Mei Cheng'
'You Song'
'Yi-Zhi Li'
'Zhi Yu'
'Xue-Tai Chen'
'Zi-Ling Xue'
'Xiao-Zeng You'
_publ_section_title
;
Syntheses, Structures, and Magnetic Properties of Unusual Nonlinear
Polynuclear Copper(II) Complexes Containing Derivatives of 1,2,4-Triazole
and Pivalate Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8011
_journal_page_last               8022
_journal_paper_doi               10.1021/ic050475x
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C42 H78 Cu4 N6 O14, 4(H2 O)'
_chemical_formula_sum            'C42 H86 Cu4 N6 O18'
_chemical_formula_weight         1217.33
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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_method           SHELXL-97
_cell_angle_alpha                110.756(9)
_cell_angle_beta                 101.800(9)
_cell_angle_gamma                104.429(9)
_cell_formula_units_Z            1
_cell_length_a                   9.933(5)
_cell_length_b                   13.475(7)
_cell_length_c                   13.758(7)
_cell_measurement_reflns_used    1012
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.24
_cell_measurement_theta_min      2.24
_cell_volume                     1578.1(14)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker Smart Apex CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0548
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8574
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    1.392
_exptl_absorpt_correction_T_max  0.805
_exptl_absorpt_correction_T_min  0.718
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.794
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         6061
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0541
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.06P)²+1.22P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1159
_refine_ls_wR_factor_ref         0.1202
_reflns_number_gt                4418
_reflns_number_total             6061
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050475xsi20050331_052136.cif
_cod_data_source_block           23
_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        1578.1(13)
_cod_database_code               4309817
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 0.8989(5) 0.2721(3) 0.2102(3) 0.0463(10) Uani 1 1 d . . .
C2 C 0.8295(5) 0.1730(4) 0.0918(4) 0.0654(14) Uani 1 1 d . . .
C3 C 0.6694(5) 0.1072(5) 0.0697(5) 0.0757(16) Uani 1 1 d . . .
H3A H 0.6285 0.1558 0.1144 0.113 Uiso 1 1 calc R . .
H3B H 0.6633 0.0436 0.0872 0.113 Uiso 1 1 calc R . .
H3C H 0.6154 0.0807 -0.0064 0.113 Uiso 1 1 calc R . .
C4 C 0.8360(6) 0.2300(5) 0.0167(4) 0.0782(17) Uani 1 1 d . . .
H4A H 0.9071 0.3055 0.0564 0.117 Uiso 1 1 calc R . .
H4B H 0.7413 0.2335 -0.0111 0.117 Uiso 1 1 calc R . .
H4C H 0.8638 0.1879 -0.0434 0.117 Uiso 1 1 calc R . .
C5 C 0.9119(6) 0.0901(5) 0.0753(4) 0.0821(18) Uani 1 1 d . . .
H5A H 0.8759 0.0364 -0.0005 0.123 Uiso 1 1 calc R . .
H5B H 0.8967 0.0507 0.1204 0.123 Uiso 1 1 calc R . .
H5C H 1.0149 0.1309 0.0955 0.123 Uiso 1 1 calc R . .
C6 C 1.3578(5) 0.4210(5) 0.2461(4) 0.0600(12) Uani 1 1 d . . .
C7 C 1.4218(6) 0.4315(4) 0.1584(4) 0.0614(12) Uani 1 1 d . . .
C8 C 1.3337(7) 0.4618(5) 0.0767(5) 0.0826(17) Uani 1 1 d . . .
H8A H 1.3703 0.5424 0.1005 0.124 Uiso 1 1 calc R . .
H8B H 1.2323 0.4374 0.0721 0.124 Uiso 1 1 calc R . .
H8C H 1.3428 0.4248 0.0058 0.124 Uiso 1 1 calc R . .
C9 C 1.5843(6) 0.4980(4) 0.2039(5) 0.0790(17) Uani 1 1 d . . .
H9A H 1.6330 0.4661 0.2461 0.118 Uiso 1 1 calc R . .
H9B H 1.6012 0.5755 0.2501 0.118 Uiso 1 1 calc R . .
H9C H 1.6222 0.4947 0.1444 0.118 Uiso 1 1 calc R . .
C10 C 1.4339(6) 0.3235(4) 0.0873(5) 0.0810(17) Uani 1 1 d . . .
H10A H 1.4937 0.3379 0.0437 0.121 Uiso 1 1 calc R . .
H10B H 1.3378 0.2706 0.0399 0.121 Uiso 1 1 calc R . .
H10C H 1.4780 0.2922 0.1325 0.121 Uiso 1 1 calc R . .
C11 C 1.0082(5) 0.6420(4) 0.3516(4) 0.0469(10) Uani 1 1 d . . .
C12 C 1.0465(5) 0.6825(4) 0.2654(4) 0.0572(12) Uani 1 1 d . . .
C13 C 1.0014(7) 0.5786(4) 0.1524(4) 0.0739(16) Uani 1 1 d . . .
H13A H 0.8979 0.5373 0.1289 0.111 Uiso 1 1 calc R . .
H13B H 1.0549 0.5300 0.1599 0.111 Uiso 1 1 calc R . .
H13C H 1.0235 0.6046 0.0990 0.111 Uiso 1 1 calc R . .
C14 C 1.2163(6) 0.7365(5) 0.3074(5) 0.0800(17) Uani 1 1 d . . .
H14A H 1.2466 0.7859 0.2739 0.120 Uiso 1 1 calc R . .
H14B H 1.2577 0.6778 0.2887 0.120 Uiso 1 1 calc R . .
H14C H 1.2500 0.7792 0.3858 0.120 Uiso 1 1 calc R . .
C15 C 0.9784(6) 0.7672(4) 0.2571(4) 0.0655(13) Uani 1 1 d . . .
H15A H 0.8880 0.7297 0.1968 0.098 Uiso 1 1 calc R . .
H15B H 1.0443 0.8237 0.2451 0.098 Uiso 1 1 calc R . .
H15C H 0.9588 0.8026 0.3240 0.098 Uiso 1 1 calc R . .
C16 C 0.6070(5) 0.2610(4) 0.3636(4) 0.0586(12) Uani 1 1 d . . .
H16 H 0.6056 0.2078 0.2977 0.070 Uiso 1 1 calc R . .
C17 C 0.5530(4) 0.3412(4) 0.5082(4) 0.0558(11) Uani 1 1 d . . .
H17 H 0.5051 0.3550 0.5603 0.067 Uiso 1 1 calc R . .
C18 C 0.3639(5) 0.1493(4) 0.3807(4) 0.0669(13) Uani 1 1 d . . .
C19 C 0.368(3) 0.062(3) 0.273(3) 0.061(5) Uani 0.80 1 d P A 1
H19A H 0.3495 0.0868 0.2158 0.092 Uiso 0.80 1 calc PR A 1
H19B H 0.2942 -0.0106 0.2510 0.092 Uiso 0.80 1 calc PR A 1
H19C H 0.4630 0.0542 0.2842 0.092 Uiso 0.80 1 calc PR A 1
C19' C 0.346(15) 0.074(12) 0.277(12) 0.061(18) Uani 0.20 1 d P A 2
H19D H 0.3238 0.1061 0.2264 0.091 Uiso 0.20 1 calc PR A 2
H19E H 0.2673 0.0050 0.2565 0.091 Uiso 0.20 1 calc PR A 2
H19F H 0.4353 0.0586 0.2762 0.091 Uiso 0.20 1 calc PR A 2
C20 C 0.3967(6) 0.0805(5) 0.4439(5) 0.0805(16) Uani 1 1 d . A .
H20A H 0.4279 0.1277 0.5214 0.121 Uiso 1 1 calc R . .
H20B H 0.4732 0.0535 0.4261 0.121 Uiso 1 1 calc R . .
H20C H 0.3097 0.0172 0.4242 0.121 Uiso 1 1 calc R . .
C21 C 0.2473(6) 0.1943(5) 0.4160(5) 0.0792(16) Uani 1 1 d . A .
H21A H 0.1629 0.1321 0.4034 0.119 Uiso 1 1 calc R . .
H21B H 0.2193 0.2340 0.3742 0.119 Uiso 1 1 calc R . .
H21C H 0.2862 0.2451 0.4927 0.119 Uiso 1 1 calc R . .
Cu1 Cu 1.17648(5) 0.44395(4) 0.36382(3) 0.03715(14) Uani 1 1 d . . .
Cu2 Cu 0.87355(5) 0.44540(4) 0.38920(3) 0.03680(14) Uani 1 1 d . . .
N1 N 0.7090(4) 0.3608(3) 0.4224(3) 0.0439(8) Uani 1 1 d . . .
N2 N 0.6784(4) 0.4114(3) 0.5172(3) 0.0506(9) Uani 1 1 d . . .
N3 N 0.5029(4) 0.2465(3) 0.4132(3) 0.0519(9) Uani 1 1 d . A .
O1 O 1.0881(3) 0.4298(2) 0.4728(2) 0.0409(6) Uani 1 1 d . . .
H1A H 1.0743 0.3572 0.4774 0.049 Uiso 1 1 calc R . .
O2 O 0.8175(3) 0.3107(3) 0.2533(2) 0.0558(8) Uani 1 1 d . . .
O3 O 1.0411(3) 0.3013(2) 0.2482(2) 0.0486(7) Uani 1 1 d . . .
O4 O 1.2665(3) 0.4721(2) 0.2600(2) 0.0509(7) Uani 1 1 d . . .
O5 O 1.3917(3) 0.3744(3) 0.2966(3) 0.0636(9) Uani 1 1 d . . .
O6 O 0.9820(3) 0.5357(2) 0.3279(2) 0.0469(7) Uani 1 1 d . . .
O7 O 1.0015(4) 0.7114(3) 0.4358(3) 0.0759(10) Uani 1 1 d . . .
O8 O 0.6967(3) 0.9263(2) 0.2782(2) 0.0585(8) Uani 1 1 d . . .
H8G H 0.7451 0.8918 0.3033 0.070 Uiso 1 1 d R . .
H8E H 0.7437 0.9580 0.2457 0.070 Uiso 1 1 d R . .
O9 O 0.8222(4) 0.0637(3) 0.4081(3) 0.0828(11) Uani 1 1 d . . .
H9G H 0.8708 0.1308 0.4199 0.099 Uiso 1 1 d R . .
H9E H 0.7573 0.0653 0.4399 0.099 Uiso 1 1 d R . .
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 O3 129.2(4) . . ?
O2 C1 C2 117.9(4) . . ?
O3 C1 C2 112.9(4) . . ?
C4 C2 C3 108.6(5) . . ?
C4 C2 C5 112.8(5) . . ?
C3 C2 C5 108.0(5) . . ?
C4 C2 C1 104.8(4) . . ?
C3 C2 C1 111.3(4) . . ?
C5 C2 C1 111.3(4) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O5 C6 O4 124.0(4) . . ?
O5 C6 C7 122.8(5) . . ?
O4 C6 C7 113.1(5) . . ?
C10 C7 C9 95.7(4) . . ?
C10 C7 C6 112.6(5) . . ?
C9 C7 C6 112.5(4) . . ?
C10 C7 C8 103.2(4) . . ?
C9 C7 C8 115.1(5) . . ?
C6 C7 C8 115.5(5) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O7 C11 O6 124.9(4) . . ?
O7 C11 C12 118.4(4) . . ?
O6 C11 C12 116.7(4) . . ?
C15 C12 C11 111.2(4) . . ?
C15 C12 C14 110.8(4) . . ?
C11 C12 C14 104.8(4) . . ?
C15 C12 C13 112.2(4) . . ?
C11 C12 C13 110.0(4) . . ?
C14 C12 C13 107.5(4) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1 C16 N3 109.8(4) . . ?
N1 C16 H16 125.1 . . ?
N3 C16 H16 125.1 . . ?
N2 C17 N3 111.0(4) . . ?
N2 C17 H17 124.5 . . ?
N3 C17 H17 124.5 . . ?
C19' C18 N3 106(6) . . ?
C19' C18 C21 125(5) . . ?
N3 C18 C21 109.7(4) . . ?
C19' C18 C20 100(7) . . ?
N3 C18 C20 107.6(4) . . ?
C21 C18 C20 107.2(5) . . ?
N3 C18 C19 101.7(13) . . ?
C21 C18 C19 134.9(12) . . ?
C20 C18 C19 92.7(15) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C19' H19D 109.5 . . ?
C18 C19' H19E 109.5 . . ?
H19D C19' H19E 109.5 . . ?
C18 C19' H19F 109.5 . . ?
H19D C19' H19F 109.5 . . ?
H19E C19' H19F 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O3 Cu1 O1 94.35(11) . . ?
O3 Cu1 O4 89.46(12) . . ?
O1 Cu1 O4 174.90(12) . . ?
O3 Cu1 N2 177.96(14) . 2_766 ?
O1 Cu1 N2 86.39(13) . 2_766 ?
O4 Cu1 N2 89.91(13) . 2_766 ?
O1 Cu2 O2 173.90(12) 2_766 . ?
O1 Cu2 O6 95.82(12) 2_766 . ?
O2 Cu2 O6 89.94(13) . . ?
O1 Cu2 N1 86.77(13) 2_766 . ?
O2 Cu2 N1 87.13(14) . . ?
O6 Cu2 N1 161.06(13) . . ?
O1 Cu2 O1 85.99(11) 2_766 . ?
O2 Cu2 O1 96.12(11) . . ?
O6 Cu2 O1 89.53(11) . . ?
N1 Cu2 O1 109.38(12) . . ?
C16 N1 N2 108.1(3) . . ?
C16 N1 Cu2 131.0(3) . . ?
N2 N1 Cu2 120.6(3) . . ?
C17 N2 N1 106.1(3) . . ?
C17 N2 Cu1 134.0(3) . 2_766 ?
N1 N2 Cu1 119.7(2) . 2_766 ?
C17 N3 C16 104.8(4) . . ?
C17 N3 C18 123.6(4) . . ?
C16 N3 C18 131.6(4) . . ?
Cu2 O1 Cu1 123.33(13) 2_766 . ?
Cu2 O1 Cu2 94.01(11) 2_766 . ?
Cu1 O1 Cu2 94.00(11) . . ?
Cu2 O1 H1A 113.7 2_766 . ?
Cu1 O1 H1A 113.7 . . ?
Cu2 O1 H1A 113.7 . . ?
C1 O2 Cu2 126.9(3) . . ?
C1 O3 Cu1 126.7(3) . . ?
C6 O4 Cu1 110.7(3) . . ?
C11 O6 Cu2 127.8(2) . . ?
H8G O8 H8E 109.5 . . ?
H9G O9 H9E 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O2 1.210(5) . ?
C1 O3 1.303(5) . ?
C1 C2 1.566(6) . ?
C2 C4 1.493(8) . ?
C2 C3 1.522(6) . ?
C2 C5 1.523(7) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 O5 1.144(6) . ?
C6 O4 1.273(6) . ?
C6 C7 1.506(6) . ?
C7 C10 1.489(7) . ?
C7 C9 1.506(7) . ?
C7 C8 1.516(7) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 O7 1.231(5) . ?
C11 O6 1.293(5) . ?
C11 C12 1.547(5) . ?
C12 C15 1.489(7) . ?
C12 C14 1.549(7) . ?
C12 C13 1.561(7) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 N1 1.305(6) . ?
C16 N3 1.363(6) . ?
C16 H16 0.9300 . ?
C17 N2 1.315(5) . ?
C17 N3 1.349(5) . ?
C17 H17 0.9300 . ?
C18 C19' 1.37(13) . ?
C18 N3 1.501(6) . ?
C18 C21 1.522(8) . ?
C18 C20 1.526(8) . ?
C18 C19 1.55(3) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C19' H19D 0.9600 . ?
C19' H19E 0.9600 . ?
C19' H19F 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
Cu1 O3 1.925(3) . ?
Cu1 O1 1.927(3) . ?
Cu1 O4 1.928(3) . ?
Cu1 N2 1.982(3) 2_766 ?
Cu2 O1 1.923(3) 2_766 ?
Cu2 O2 1.941(3) . ?
Cu2 O6 1.949(3) . ?
Cu2 N1 1.982(3) . ?
Cu2 O1 2.302(3) . ?
N1 N2 1.375(5) . ?
N2 Cu1 1.982(3) 2_766 ?
O1 Cu2 1.923(3) 2_766 ?
O1 H1A 0.9800 . ?
O8 H8G 0.8500 . ?
O8 H8E 0.8501 . ?
O9 H9G 0.8500 . ?
O9 H9E 0.8499 . ?
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
O1 H1A O7 0.98 1.91 2.702(5) 136.0 2_766
O9 H9G O7 0.85 2.17 2.840(5) 135.7 2_766
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C1 C2 C4 91.9(5) . . . . ?
O3 C1 C2 C4 -88.0(5) . . . . ?
O2 C1 C2 C3 -25.3(6) . . . . ?
O3 C1 C2 C3 154.9(4) . . . . ?
O2 C1 C2 C5 -145.9(5) . . . . ?
O3 C1 C2 C5 34.3(6) . . . . ?
O5 C6 C7 C10 43.3(7) . . . . ?
O4 C6 C7 C10 -138.8(5) . . . . ?
O5 C6 C7 C9 -63.5(7) . . . . ?
O4 C6 C7 C9 114.5(5) . . . . ?
O5 C6 C7 C8 161.5(5) . . . . ?
O4 C6 C7 C8 -20.6(6) . . . . ?
O7 C11 C12 C15 -37.1(6) . . . . ?
O6 C11 C12 C15 141.3(4) . . . . ?
O7 C11 C12 C14 82.7(5) . . . . ?
O6 C11 C12 C14 -98.9(5) . . . . ?
O7 C11 C12 C13 -162.0(5) . . . . ?
O6 C11 C12 C13 16.4(6) . . . . ?
N3 C16 N1 N2 4.1(5) . . . . ?
N3 C16 N1 Cu2 -169.6(3) . . . . ?
O1 Cu2 N1 C16 174.3(4) 2_766 . . . ?
O2 Cu2 N1 C16 -5.6(4) . . . . ?
O6 Cu2 N1 C16 75.7(6) . . . . ?
O1 Cu2 N1 C16 -101.1(4) . . . . ?
O1 Cu2 N1 N2 1.2(3) 2_766 . . . ?
O2 Cu2 N1 N2 -178.7(3) . . . . ?
O6 Cu2 N1 N2 -97.3(5) . . . . ?
O1 Cu2 N1 N2 85.8(3) . . . . ?
N3 C17 N2 N1 1.4(5) . . . . ?
N3 C17 N2 Cu1 -173.0(3) . . . 2_766 ?
C16 N1 N2 C17 -3.4(5) . . . . ?
Cu2 N1 N2 C17 171.1(3) . . . . ?
C16 N1 N2 Cu1 172.0(3) . . . 2_766 ?
Cu2 N1 N2 Cu1 -13.5(4) . . . 2_766 ?
N2 C17 N3 C16 1.0(5) . . . . ?
N2 C17 N3 C18 178.5(4) . . . . ?
N1 C16 N3 C17 -3.2(5) . . . . ?
N1 C16 N3 C18 179.5(4) . . . . ?
C19' C18 N3 C17 176(6) . . . . ?
C21 C18 N3 C17 38.0(6) . . . . ?
C20 C18 N3 C17 -78.2(6) . . . . ?
C19 C18 N3 C17 -174.9(15) . . . . ?
C19' C18 N3 C16 -7(6) . . . . ?
C21 C18 N3 C16 -145.1(5) . . . . ?
C20 C18 N3 C16 98.6(6) . . . . ?
C19 C18 N3 C16 1.9(16) . . . . ?
O3 Cu1 O1 Cu2 -164.91(17) . . . 2_766 ?
N2 Cu1 O1 Cu2 17.00(19) 2_766 . . 2_766 ?
O3 Cu1 O1 Cu2 -67.45(12) . . . . ?
N2 Cu1 O1 Cu2 114.46(14) 2_766 . . . ?
O1 Cu2 O1 Cu2 0.0 2_766 . . 2_766 ?
O2 Cu2 O1 Cu2 -174.25(12) . . . 2_766 ?
O6 Cu2 O1 Cu2 95.86(12) . . . 2_766 ?
N1 Cu2 O1 Cu2 -85.15(14) . . . 2_766 ?
O1 Cu2 O1 Cu1 -123.85(14) 2_766 . . . ?
O2 Cu2 O1 Cu1 61.89(13) . . . . ?
O6 Cu2 O1 Cu1 -27.99(12) . . . . ?
N1 Cu2 O1 Cu1 150.99(12) . . . . ?
O3 C1 O2 Cu2 8.8(7) . . . . ?
C2 C1 O2 Cu2 -171.0(3) . . . . ?
O6 Cu2 O2 C1 57.9(4) . . . . ?
N1 Cu2 O2 C1 -140.8(4) . . . . ?
O1 Cu2 O2 C1 -31.6(4) . . . . ?
O2 C1 O3 Cu1 -21.3(6) . . . . ?
C2 C1 O3 Cu1 158.6(3) . . . . ?
O1 Cu1 O3 C1 60.0(3) . . . . ?
O4 Cu1 O3 C1 -116.6(3) . . . . ?
O5 C6 O4 Cu1 -7.1(6) . . . . ?
C7 C6 O4 Cu1 175.0(3) . . . . ?
O3 Cu1 O4 C6 -81.8(3) . . . . ?
N2 Cu1 O4 C6 96.3(3) 2_766 . . . ?
O7 C11 O6 Cu2 19.4(7) . . . . ?
C12 C11 O6 Cu2 -158.9(3) . . . . ?
O1 Cu2 O6 C11 -26.5(4) 2_766 . . . ?
O2 Cu2 O6 C11 151.5(4) . . . . ?
N1 Cu2 O6 C11 70.6(6) . . . . ?
O1 Cu2 O6 C11 -112.4(4) . . . . ?
