#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/51/2225141.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2225141
loop_
_publ_author_name
'Fairuz, Zainal Abidin'
'Aiyub, Zaharah'
'Abdullah, Zanariah'
'Ng, Seik Weng'
_publ_section_title
Tetra-μ-acetato-κ⁸O:O'-bis{[4-methyl-2-(m-tolylamino)pyridine-κN]copper(II)}
_journal_coeditor_code           XU2709
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m165
_journal_paper_doi               10.1107/S1600536809055858
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu2 (C2 H3 O2)4 (C13 H14 N2)2]'
_chemical_formula_moiety         'C34 H40 Cu2 N4 O8'
_chemical_formula_sum            'C34 H40 Cu2 N4 O8'
_chemical_formula_weight         759.78
_chemical_name_systematic
;
Tetra-μ-acetato-κ⁸O:O'-bis{[4-methyl-2-(m-
tolylamino)pyridine-κN]copper(II)}
;
_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                107.7980(10)
_cell_angle_beta                 101.9710(10)
_cell_angle_gamma                97.6610(10)
_cell_formula_units_Z            2
_cell_length_a                   8.2489(4)
_cell_length_b                   14.2110(7)
_cell_length_c                   16.4484(8)
_cell_measurement_reflns_used    9994
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.4
_cell_volume                     1755.45(15)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART APEX diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21605
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.35
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.266
_exptl_absorpt_correction_T_max  0.8838
_exptl_absorpt_correction_T_min  0.6313
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.012
_refine_diff_density_min         -0.907
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         7963
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0663
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0917P)²+6.9746P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2237
_refine_ls_wR_factor_ref         0.2311
_reflns_number_gt                6719
_reflns_number_total             7963
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            xu2709.cif
_cod_data_source_block           I
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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 

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.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2225141
_cod_database_fobs_code          2225141
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu1 0.86052(8) 0.69737(5) 0.46112(4) 0.03279(19) Uani d . 1 . .
Cu Cu2 0.79744(9) 0.63662(5) 0.28585(4) 0.0358(2) Uani d . 1 . .
N N1 0.9016(6) 0.7346(4) 0.6058(3) 0.0375(10) Uani d . 1 . .
N N2 0.6928(7) 0.8250(4) 0.6207(3) 0.0477(13) Uani d . 1 . .
H H2 0.6773 0.8115 0.5647 0.057 Uiso calc R 1 . .
N N3 0.7634(7) 0.5752(4) 0.1414(3) 0.0446(12) Uani d . 1 . .
N N4 0.7788(10) 0.7301(4) 0.1219(4) 0.0630(18) Uani d . 1 . .
H H4 0.7981 0.7548 0.1785 0.076 Uiso calc R 1 . .
O O1 0.6452(6) 0.7438(4) 0.4354(3) 0.0503(11) Uani d . 1 . .
O O2 0.6044(6) 0.7040(4) 0.2906(3) 0.0508(11) Uani d . 1 . .
O O3 0.9404(6) 0.7729(4) 0.3116(3) 0.0502(11) Uani d . 1 . .
O O4 0.9801(6) 0.8244(3) 0.4577(3) 0.0503(11) Uani d . 1 . .
O O5 1.0020(6) 0.5821(4) 0.3059(3) 0.0494(11) Uani d . 1 . .
O O6 1.0653(6) 0.6426(4) 0.4532(3) 0.0515(12) Uani d . 1 . .
O O7 0.6626(6) 0.5144(4) 0.2927(3) 0.0528(12) Uani d . 1 . .
O O8 0.7303(6) 0.5625(4) 0.4395(3) 0.0515(11) Uani d . 1 . .
C C1 0.5674(8) 0.7429(5) 0.3606(4) 0.0399(12) Uani d . 1 . .
C C2 0.4178(10) 0.7926(6) 0.3580(5) 0.0582(19) Uani d . 1 . .
H H2A 0.3212 0.7470 0.3134 0.087 Uiso calc R 1 . .
H H2B 0.4435 0.8530 0.3442 0.087 Uiso calc R 1 . .
H H2C 0.3930 0.8096 0.4146 0.087 Uiso calc R 1 . .
C C3 0.9957(7) 0.8375(4) 0.3880(4) 0.0403(13) Uani d . 1 . .
C C4 1.0904(10) 0.9404(5) 0.3968(6) 0.0580(18) Uani d . 1 . .
H H4A 1.1758 0.9680 0.4522 0.087 Uiso calc R 1 . .
H H4B 1.0124 0.9847 0.3948 0.087 Uiso calc R 1 . .
H H4C 1.1430 0.9339 0.3491 0.087 Uiso calc R 1 . .
C C5 1.0947(7) 0.5954(5) 0.3810(4) 0.0400(12) Uani d . 1 . .
C C6 1.2513(9) 0.5518(6) 0.3873(5) 0.0572(18) Uani d . 1 . .
H H6A 1.3469 0.6033 0.4267 0.086 Uiso calc R 1 . .
H H6B 1.2708 0.5273 0.3297 0.086 Uiso calc R 1 . .
H H6C 1.2362 0.4971 0.4096 0.086 Uiso calc R 1 . .
C C7 0.6589(8) 0.5004(5) 0.3637(5) 0.0437(14) Uani d . 1 . .
C C8 0.5583(10) 0.4005(5) 0.3577(6) 0.0594(19) Uani d . 1 . .
H H8A 0.5146 0.4097 0.4087 0.089 Uiso calc R 1 . .
H H8B 0.6304 0.3526 0.3554 0.089 Uiso calc R 1 . .
H H8C 0.4658 0.3758 0.3051 0.089 Uiso calc R 1 . .
C C9 1.0151(8) 0.6885(5) 0.6409(4) 0.0458(14) Uani d . 1 . .
H H9 1.0743 0.6525 0.6042 0.055 Uiso calc R 1 . .
C C10 1.0498(8) 0.6906(5) 0.7262(4) 0.0474(15) Uani d . 1 . .
H H10 1.1312 0.6579 0.7466 0.057 Uiso calc R 1 . .
C C11 0.9612(8) 0.7425(5) 0.7821(4) 0.0416(13) Uani d . 1 . .
C C12 0.8430(8) 0.7908(5) 0.7484(4) 0.0402(13) Uani d . 1 . .
H H12 0.7829 0.8269 0.7845 0.048 Uiso calc R 1 . .
C C13 0.8138(7) 0.7852(4) 0.6601(4) 0.0331(11) Uani d . 1 . .
C C14 0.9903(11) 0.7440(7) 0.8763(5) 0.063(2) Uani d . 1 . .
H H14A 0.8965 0.7633 0.8987 0.095 Uiso calc R 1 . .
H H14B 1.0929 0.7918 0.9123 0.095 Uiso calc R 1 . .
H H14C 0.9999 0.6779 0.8777 0.095 Uiso calc R 1 . .
C C15 0.5887(8) 0.8861(5) 0.6609(4) 0.0404(13) Uani d . 1 . .
C C16 0.6562(9) 0.9697(5) 0.7366(4) 0.0438(13) Uani d . 1 . .
H H16 0.7715 0.9842 0.7644 0.053 Uiso calc R 1 . .
C C17 0.5539(10) 1.0326(5) 0.7719(4) 0.0511(16) Uani d . 1 . .
C C18 0.3834(11) 1.0100(7) 0.7289(6) 0.066(2) Uani d . 1 . .
H H18 0.3136 1.0516 0.7515 0.079 Uiso calc R 1 . .
C C19 0.3146(11) 0.9265(7) 0.6527(7) 0.072(2) Uani d . 1 . .
H H19 0.1999 0.9125 0.6239 0.086 Uiso calc R 1 . .
C C20 0.4190(9) 0.8643(6) 0.6201(5) 0.0518(16) Uani d . 1 . .
H H20 0.3733 0.8070 0.5699 0.062 Uiso calc R 1 . .
C C21 0.6282(15) 1.1255(7) 0.8540(6) 0.080(3) Uani d . 1 . .
H H21A 0.5907 1.1829 0.8436 0.120 Uiso calc R 1 . .
H H21B 0.7497 1.1377 0.8678 0.120 Uiso calc R 1 . .
H H21C 0.5912 1.1148 0.9027 0.120 Uiso calc R 1 . .
C C22 0.7531(11) 0.4764(5) 0.1082(4) 0.0535(17) Uani d . 1 . .
H H22 0.7495 0.4395 0.1460 0.064 Uiso calc R 1 . .
C C23 0.7473(11) 0.4248(5) 0.0217(5) 0.0571(18) Uani d . 1 . .
H H23 0.7372 0.3551 0.0019 0.068 Uiso calc R 1 . .
C C24 0.7568(9) 0.4778(5) -0.0355(4) 0.0495(15) Uani d . 1 . .
C C25 0.7643(11) 0.5799(6) -0.0030(5) 0.0568(18) Uani d . 1 . .
H H25 0.7676 0.6179 -0.0399 0.068 Uiso calc R 1 . .
C C26 0.7669(9) 0.6269(5) 0.0855(4) 0.0461(14) Uani d . 1 . .
C C27 0.7588(13) 0.4265(6) -0.1297(5) 0.069(2) Uani d . 1 . .
H H27A 0.7902 0.3625 -0.1358 0.104 Uiso calc R 1 . .
H H27B 0.8394 0.4683 -0.1454 0.104 Uiso calc R 1 . .
H H27C 0.6480 0.4159 -0.1681 0.104 Uiso calc R 1 . .
C C28 0.7628(9) 0.7992(5) 0.0763(4) 0.0479(15) Uani d . 1 . .
C C29 0.6370(9) 0.7780(6) 0.0001(5) 0.0509(16) Uani d . 1 . .
H H29 0.5640 0.7149 -0.0241 0.061 Uiso calc R 1 . .
C C30 0.6161(10) 0.8499(6) -0.0424(5) 0.0590(18) Uani d . 1 . .
C C31 0.7265(13) 0.9410(7) -0.0052(7) 0.075(2) Uani d . 1 . .
H H31 0.7166 0.9898 -0.0318 0.090 Uiso calc R 1 . .
C C32 0.8540(15) 0.9624(7) 0.0719(7) 0.085(3) Uani d . 1 . .
H H32 0.9281 1.0252 0.0962 0.102 Uiso calc R 1 . .
C C33 0.8715(10) 0.8916(6) 0.1122(5) 0.0600(19) Uani d . 1 . .
H H33 0.9569 0.9064 0.1638 0.072 Uiso calc R 1 . .
C C34 0.4771(12) 0.8248(9) -0.1222(6) 0.083(3) Uani d . 1 . .
H H34A 0.5157 0.8512 -0.1636 0.124 Uiso calc R 1 . .
H H34B 0.3845 0.8540 -0.1068 0.124 Uiso calc R 1 . .
H H34C 0.4400 0.7527 -0.1485 0.124 Uiso calc R 1 . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O8 Cu1 O4 . . 168.87(19) ?
O8 Cu1 O6 . . 90.3(2) ?
O4 Cu1 O6 . . 89.0(2) ?
O8 Cu1 O1 . . 89.5(2) ?
O4 Cu1 O1 . . 88.3(2) ?
O6 Cu1 O1 . . 165.03(19) ?
O8 Cu1 N1 . . 90.72(19) ?
O4 Cu1 N1 . . 100.40(19) ?
O6 Cu1 N1 . . 96.21(18) ?
O1 Cu1 N1 . . 98.76(18) ?
O8 Cu1 Cu2 . . 84.27(14) ?
O4 Cu1 Cu2 . . 84.61(14) ?
O6 Cu1 Cu2 . . 83.56(13) ?
O1 Cu1 Cu2 . . 81.53(13) ?
N1 Cu1 Cu2 . . 174.98(14) ?
O5 Cu2 O2 . . 168.97(19) ?
O5 Cu2 O7 . . 89.7(2) ?
O2 Cu2 O7 . . 90.7(2) ?
O5 Cu2 O3 . . 90.1(2) ?
O2 Cu2 O3 . . 86.8(2) ?
O7 Cu2 O3 . . 165.6(2) ?
O5 Cu2 N3 . . 90.5(2) ?
O2 Cu2 N3 . . 100.4(2) ?
O7 Cu2 N3 . . 95.3(2) ?
O3 Cu2 N3 . . 99.0(2) ?
O5 Cu2 Cu1 . . 83.70(13) ?
O2 Cu2 Cu1 . . 85.41(13) ?
O7 Cu2 Cu1 . . 82.92(14) ?
O3 Cu2 Cu1 . . 82.78(14) ?
N3 Cu2 Cu1 . . 173.93(14) ?
C9 N1 C13 . . 116.6(5) ?
C9 N1 Cu1 . . 113.6(4) ?
C13 N1 Cu1 . . 129.2(4) ?
C13 N2 C15 . . 127.8(5) ?
C13 N2 H2 . . 116.1 ?
C15 N2 H2 . . 116.1 ?
C26 N3 C22 . . 116.8(6) ?
C26 N3 Cu2 . . 127.7(4) ?
C22 N3 Cu2 . . 115.2(4) ?
C26 N4 C28 . . 127.2(6) ?
C26 N4 H4 . . 116.4 ?
C28 N4 H4 . . 116.4 ?
C1 O1 Cu1 . . 125.2(4) ?
C1 O2 Cu2 . . 122.2(4) ?
C3 O3 Cu2 . . 123.2(4) ?
C3 O4 Cu1 . . 123.4(4) ?
C5 O5 Cu2 . . 124.1(4) ?
C5 O6 Cu1 . . 123.7(4) ?
C7 O7 Cu2 . . 123.7(4) ?
C7 O8 Cu1 . . 123.3(4) ?
O2 C1 O1 . . 125.1(6) ?
O2 C1 C2 . . 118.5(6) ?
O1 C1 C2 . . 116.4(6) ?
C1 C2 H2A . . 109.5 ?
C1 C2 H2B . . 109.5 ?
H2A C2 H2B . . 109.5 ?
C1 C2 H2C . . 109.5 ?
H2A C2 H2C . . 109.5 ?
H2B C2 H2C . . 109.5 ?
O4 C3 O3 . . 125.7(6) ?
O4 C3 C4 . . 116.8(6) ?
O3 C3 C4 . . 117.5(6) ?
C3 C4 H4A . . 109.5 ?
C3 C4 H4B . . 109.5 ?
H4A C4 H4B . . 109.5 ?
C3 C4 H4C . . 109.5 ?
H4A C4 H4C . . 109.5 ?
H4B C4 H4C . . 109.5 ?
O5 C5 O6 . . 124.5(6) ?
O5 C5 C6 . . 118.9(6) ?
O6 C5 C6 . . 116.6(6) ?
C5 C6 H6A . . 109.5 ?
C5 C6 H6B . . 109.5 ?
H6A C6 H6B . . 109.5 ?
C5 C6 H6C . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
O7 C7 O8 . . 125.5(6) ?
O7 C7 C8 . . 117.3(6) ?
O8 C7 C8 . . 117.1(7) ?
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 ?
N1 C9 C10 . . 124.9(6) ?
N1 C9 H9 . . 117.5 ?
C10 C9 H9 . . 117.5 ?
C9 C10 C11 . . 118.7(6) ?
C9 C10 H10 . . 120.6 ?
C11 C10 H10 . . 120.6 ?
C10 C11 C12 . . 118.1(6) ?
C10 C11 C14 . . 120.8(6) ?
C12 C11 C14 . . 121.0(6) ?
C11 C12 C13 . . 120.0(5) ?
C11 C12 H12 . . 120.0 ?
C13 C12 H12 . . 120.0 ?
N1 C13 N2 . . 114.9(5) ?
N1 C13 C12 . . 121.6(5) ?
N2 C13 C12 . . 123.5(5) ?
C11 C14 H14A . . 109.5 ?
C11 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
C11 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
C20 C15 C16 . . 119.8(6) ?
C20 C15 N2 . . 118.6(6) ?
C16 C15 N2 . . 121.5(6) ?
C15 C16 C17 . . 120.7(7) ?
C15 C16 H16 . . 119.6 ?
C17 C16 H16 . . 119.6 ?
C18 C17 C16 . . 118.5(7) ?
C18 C17 C21 . . 120.6(7) ?
C16 C17 C21 . . 120.9(8) ?
C17 C18 C19 . . 121.2(7) ?
C17 C18 H18 . . 119.4 ?
C19 C18 H18 . . 119.4 ?
C20 C19 C18 . . 119.0(8) ?
C20 C19 H19 . . 120.5 ?
C18 C19 H19 . . 120.5 ?
C15 C20 C19 . . 120.8(7) ?
C15 C20 H20 . . 119.6 ?
C19 C20 H20 . . 119.6 ?
C17 C21 H21A . . 109.5 ?
C17 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C17 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
N3 C22 C23 . . 124.4(6) ?
N3 C22 H22 . . 117.8 ?
C23 C22 H22 . . 117.8 ?
C22 C23 C24 . . 119.2(6) ?
C22 C23 H23 . . 120.4 ?
C24 C23 H23 . . 120.4 ?
C23 C24 C25 . . 117.4(6) ?
C23 C24 C27 . . 121.8(7) ?
C25 C24 C27 . . 120.8(7) ?
C24 C25 C26 . . 120.1(7) ?
C24 C25 H25 . . 120.0 ?
C26 C25 H25 . . 120.0 ?
N3 C26 N4 . . 115.7(6) ?
N3 C26 C25 . . 122.0(6) ?
N4 C26 C25 . . 122.2(6) ?
C24 C27 H27A . . 109.5 ?
C24 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C24 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
C29 C28 C33 . . 119.7(7) ?
C29 C28 N4 . . 121.9(7) ?
C33 C28 N4 . . 118.3(7) ?
C28 C29 C30 . . 121.5(7) ?
C28 C29 H29 . . 119.3 ?
C30 C29 H29 . . 119.3 ?
C31 C30 C29 . . 117.4(8) ?
C31 C30 C34 . . 123.1(8) ?
C29 C30 C34 . . 119.5(8) ?
C30 C31 C32 . . 121.1(8) ?
C30 C31 H31 . . 119.4 ?
C32 C31 H31 . . 119.4 ?
C33 C32 C31 . . 120.5(8) ?
C33 C32 H32 . . 119.7 ?
C31 C32 H32 . . 119.7 ?
C32 C33 C28 . . 119.8(8) ?
C32 C33 H33 . . 120.1 ?
C28 C33 H33 . . 120.1 ?
C30 C34 H34A . . 109.5 ?
C30 C34 H34B . . 109.5 ?
H34A C34 H34B . . 109.5 ?
C30 C34 H34C . . 109.5 ?
H34A C34 H34C . . 109.5 ?
H34B C34 H34C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 O1 . 1.985(4) y
Cu1 O4 . 1.961(5) y
Cu1 O6 . 1.963(4) y
Cu1 O8 . 1.956(5) y
Cu1 N1 . 2.215(5) y
Cu1 Cu2 . 2.6576(9) y
Cu2 O2 . 1.968(4) y
Cu2 O3 . 2.001(5) y
Cu2 O5 . 1.957(5) y
Cu2 O7 . 1.981(5) y
Cu2 N3 . 2.208(5) y
N1 C9 . 1.345(8) ?
N1 C13 . 1.362(7) ?
N2 C13 . 1.357(7) ?
N2 C15 . 1.418(7) ?
N2 H2 . 0.8600 ?
N3 C26 . 1.344(8) ?
N3 C22 . 1.325(9) ?
N4 C26 . 1.386(9) ?
N4 C28 . 1.409(9) ?
N4 H4 . 0.8600 ?
O1 C1 . 1.259(7) ?
O2 C1 . 1.236(7) ?
O3 C3 . 1.255(8) ?
O4 C3 . 1.245(8) ?
O5 C5 . 1.254(8) ?
O6 C5 . 1.262(7) ?
O7 C7 . 1.248(8) ?
O8 C7 . 1.251(8) ?
C1 C2 . 1.501(8) ?
C2 H2A . 0.9600 ?
C2 H2B . 0.9600 ?
C2 H2C . 0.9600 ?
C3 C4 . 1.513(9) ?
C4 H4A . 0.9600 ?
C4 H4B . 0.9600 ?
C4 H4C . 0.9600 ?
C5 C6 . 1.503(9) ?
C6 H6A . 0.9600 ?
C6 H6B . 0.9600 ?
C6 H6C . 0.9600 ?
C7 C8 . 1.509(9) ?
C8 H8A . 0.9600 ?
C8 H8B . 0.9600 ?
C8 H8C . 0.9600 ?
C9 C10 . 1.362(9) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.390(9) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.384(8) ?
C11 C14 . 1.511(9) ?
C12 C13 . 1.398(8) ?
C12 H12 . 0.9300 ?
C14 H14A . 0.9600 ?
C14 H14B . 0.9600 ?
C14 H14C . 0.9600 ?
C15 C20 . 1.369(9) ?
C15 C16 . 1.380(9) ?
C16 C17 . 1.391(9) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.382(11) ?
C17 C21 . 1.515(10) ?
C18 C19 . 1.384(12) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.384(10) ?
C19 H19 . 0.9300 ?
C20 H20 . 0.9300 ?
C21 H21A . 0.9600 ?
C21 H21B . 0.9600 ?
C21 H21C . 0.9600 ?
C22 C23 . 1.376(9) ?
C22 H22 . 0.9300 ?
C23 C24 . 1.379(10) ?
C23 H23 . 0.9300 ?
C24 C25 . 1.373(10) ?
C24 C27 . 1.503(9) ?
C25 C26 . 1.397(9) ?
C25 H25 . 0.9300 ?
C27 H27A . 0.9600 ?
C27 H27B . 0.9600 ?
C27 H27C . 0.9600 ?
C28 C29 . 1.373(10) ?
C28 C33 . 1.367(10) ?
C29 C30 . 1.413(10) ?
C29 H29 . 0.9300 ?
C30 C31 . 1.360(12) ?
C30 C34 . 1.464(12) ?
C31 C32 . 1.390(14) ?
C31 H31 . 0.9300 ?
C32 C33 . 1.371(12) ?
C32 H32 . 0.9300 ?
C33 H33 . 0.9300 ?
C34 H34A . 0.9600 ?
C34 H34B . 0.9600 ?
C34 H34C . 0.9600 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N2 H2 O1 . 0.86 1.99 2.830(6) 165 yes
N4 H4 O3 . 0.86 2.18 2.964(8) 152 yes
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O8 Cu1 Cu2 O5 . . . . -86.6(2) ?
O4 Cu1 Cu2 O5 . . . . 93.9(2) ?
O6 Cu1 Cu2 O5 . . . . 4.4(2) ?
O1 Cu1 Cu2 O5 . . . . -177.0(2) ?
O8 Cu1 Cu2 O2 . . . . 95.1(2) ?
O4 Cu1 Cu2 O2 . . . . -84.3(2) ?
O6 Cu1 Cu2 O2 . . . . -173.9(2) ?
O1 Cu1 Cu2 O2 . . . . 4.8(2) ?
O8 Cu1 Cu2 O7 . . . . 3.9(2) ?
O4 Cu1 Cu2 O7 . . . . -175.6(2) ?
O6 Cu1 Cu2 O7 . . . . 94.8(2) ?
O1 Cu1 Cu2 O7 . . . . -86.5(2) ?
O8 Cu1 Cu2 O3 . . . . -177.5(2) ?
O4 Cu1 Cu2 O3 . . . . 3.0(2) ?
O6 Cu1 Cu2 O3 . . . . -86.6(2) ?
O1 Cu1 Cu2 O3 . . . . 92.1(2) ?
O8 Cu1 N1 C9 . . . . 73.9(5) ?
O4 Cu1 N1 C9 . . . . -106.6(5) ?
O6 Cu1 N1 C9 . . . . -16.5(5) ?
O1 Cu1 N1 C9 . . . . 163.6(5) ?
O8 Cu1 N1 C13 . . . . -96.5(5) ?
O4 Cu1 N1 C13 . . . . 83.0(5) ?
O6 Cu1 N1 C13 . . . . 173.1(5) ?
O1 Cu1 N1 C13 . . . . -6.9(5) ?
O5 Cu2 N3 C26 . . . . -117.0(6) ?
O2 Cu2 N3 C26 . . . . 61.6(6) ?
O7 Cu2 N3 C26 . . . . 153.3(6) ?
O3 Cu2 N3 C26 . . . . -26.8(6) ?
O5 Cu2 N3 C22 . . . . 56.7(6) ?
O2 Cu2 N3 C22 . . . . -124.7(6) ?
O7 Cu2 N3 C22 . . . . -33.1(6) ?
O3 Cu2 N3 C22 . . . . 146.9(5) ?
O8 Cu1 O1 C1 . . . . -92.0(6) ?
O4 Cu1 O1 C1 . . . . 77.1(6) ?
O6 Cu1 O1 C1 . . . . -2.5(12) ?
N1 Cu1 O1 C1 . . . . 177.4(5) ?
Cu2 Cu1 O1 C1 . . . . -7.7(5) ?
O5 Cu2 O2 C1 . . . . -13.1(15) ?
O7 Cu2 O2 C1 . . . . 78.8(5) ?
O3 Cu2 O2 C1 . . . . -87.0(5) ?
N3 Cu2 O2 C1 . . . . 174.4(5) ?
Cu1 Cu2 O2 C1 . . . . -4.0(5) ?
O5 Cu2 O3 C3 . . . . -88.6(5) ?
O2 Cu2 O3 C3 . . . . 80.8(5) ?
O7 Cu2 O3 C3 . . . . 0.7(12) ?
N3 Cu2 O3 C3 . . . . -179.1(5) ?
Cu1 Cu2 O3 C3 . . . . -5.0(5) ?
O8 Cu1 O4 C3 . . . . -5.3(15) ?
O6 Cu1 O4 C3 . . . . 81.3(5) ?
O1 Cu1 O4 C3 . . . . -84.0(5) ?
N1 Cu1 O4 C3 . . . . 177.4(5) ?
Cu2 Cu1 O4 C3 . . . . -2.4(5) ?
O2 Cu2 O5 C5 . . . . 4.1(15) ?
O7 Cu2 O5 C5 . . . . -87.9(5) ?
O3 Cu2 O5 C5 . . . . 77.7(5) ?
N3 Cu2 O5 C5 . . . . 176.8(5) ?
Cu1 Cu2 O5 C5 . . . . -5.0(5) ?
O8 Cu1 O6 C5 . . . . 78.6(5) ?
O4 Cu1 O6 C5 . . . . -90.3(5) ?
O1 Cu1 O6 C5 . . . . -10.7(12) ?
N1 Cu1 O6 C5 . . . . 169.4(5) ?
Cu2 Cu1 O6 C5 . . . . -5.6(5) ?
O5 Cu2 O7 C7 . . . . 78.3(5) ?
O2 Cu2 O7 C7 . . . . -90.7(5) ?
O3 Cu2 O7 C7 . . . . -11.1(12) ?
N3 Cu2 O7 C7 . . . . 168.8(5) ?
Cu1 Cu2 O7 C7 . . . . -5.4(5) ?
O4 Cu1 O8 C7 . . . . -1.1(15) ?
O6 Cu1 O8 C7 . . . . -87.5(5) ?
O1 Cu1 O8 C7 . . . . 77.5(5) ?
N1 Cu1 O8 C7 . . . . 176.3(5) ?
Cu2 Cu1 O8 C7 . . . . -4.0(5) ?
Cu2 O2 C1 O1 . . . . -0.5(10) ?
Cu2 O2 C1 C2 . . . . -179.9(5) ?
Cu1 O1 C1 O2 . . . . 7.4(10) ?
Cu1 O1 C1 C2 . . . . -173.1(5) ?
Cu1 O4 C3 O3 . . . . -0.7(9) ?
Cu1 O4 C3 C4 . . . . 179.5(5) ?
Cu2 O3 C3 O4 . . . . 5.0(9) ?
Cu2 O3 C3 C4 . . . . -175.2(5) ?
Cu2 O5 C5 O6 . . . . 2.5(9) ?
Cu2 O5 C5 C6 . . . . -178.3(5) ?
Cu1 O6 C5 O5 . . . . 3.7(10) ?
Cu1 O6 C5 C6 . . . . -175.5(5) ?
Cu2 O7 C7 O8 . . . . 4.3(9) ?
Cu2 O7 C7 C8 . . . . -176.4(4) ?
Cu1 O8 C7 O7 . . . . 1.2(9) ?
Cu1 O8 C7 C8 . . . . -178.1(4) ?
C13 N1 C9 C10 . . . . -1.2(10) ?
Cu1 N1 C9 C10 . . . . -172.9(6) ?
N1 C9 C10 C11 . . . . 1.0(12) ?
C9 C10 C11 C12 . . . . -0.7(10) ?
C9 C10 C11 C14 . . . . 177.8(7) ?
C10 C11 C12 C13 . . . . 0.9(10) ?
C14 C11 C12 C13 . . . . -177.6(7) ?
C9 N1 C13 N2 . . . . -175.8(6) ?
Cu1 N1 C13 N2 . . . . -5.6(8) ?
C9 N1 C13 C12 . . . . 1.3(9) ?
Cu1 N1 C13 C12 . . . . 171.5(4) ?
C15 N2 C13 N1 . . . . -176.0(6) ?
C15 N2 C13 C12 . . . . 6.9(11) ?
C11 C12 C13 N1 . . . . -1.2(9) ?
C11 C12 C13 N2 . . . . 175.7(6) ?
C13 N2 C15 C20 . . . . -134.6(7) ?
C13 N2 C15 C16 . . . . 49.4(10) ?
C20 C15 C16 C17 . . . . -0.3(10) ?
N2 C15 C16 C17 . . . . 175.7(6) ?
C15 C16 C17 C18 . . . . -0.6(10) ?
C15 C16 C17 C21 . . . . -178.9(7) ?
C16 C17 C18 C19 . . . . 0.4(13) ?
C21 C17 C18 C19 . . . . 178.7(9) ?
C17 C18 C19 C20 . . . . 0.8(14) ?
C16 C15 C20 C19 . . . . 1.5(11) ?
N2 C15 C20 C19 . . . . -174.6(7) ?
C18 C19 C20 C15 . . . . -1.7(13) ?
C26 N3 C22 C23 . . . . 0.6(12) ?
Cu2 N3 C22 C23 . . . . -173.8(7) ?
N3 C22 C23 C24 . . . . 1.6(13) ?
C22 C23 C24 C25 . . . . -2.7(12) ?
C22 C23 C24 C27 . . . . 177.3(8) ?
C23 C24 C25 C26 . . . . 1.8(12) ?
C27 C24 C25 C26 . . . . -178.2(8) ?
C22 N3 C26 N4 . . . . -179.6(7) ?
Cu2 N3 C26 N4 . . . . -6.0(10) ?
C22 N3 C26 C25 . . . . -1.6(11) ?
Cu2 N3 C26 C25 . . . . 172.0(6) ?
C28 N4 C26 N3 . . . . -171.1(7) ?
C28 N4 C26 C25 . . . . 10.9(13) ?
C24 C25 C26 N3 . . . . 0.4(12) ?
C24 C25 C26 N4 . . . . 178.3(8) ?
C26 N4 C28 C29 . . . . 44.1(12) ?
C26 N4 C28 C33 . . . . -139.0(8) ?
C33 C28 C29 C30 . . . . -0.4(11) ?
N4 C28 C29 C30 . . . . 176.4(7) ?
C28 C29 C30 C31 . . . . 0.5(12) ?
C28 C29 C30 C34 . . . . -178.3(8) ?
C29 C30 C31 C32 . . . . -0.4(14) ?
C34 C30 C31 C32 . . . . 178.4(10) ?
C30 C31 C32 C33 . . . . 0.1(17) ?
C31 C32 C33 C28 . . . . 0.1(16) ?
C29 C28 C33 C32 . . . . 0.0(13) ?
N4 C28 C33 C32 . . . . -176.9(9) ?
