#------------------------------------------------------------------------------
#$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/47/2104701.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_2104701
loop_
_publ_author_name
'Kilner, Colin A.'
'Halcrow, Malcolm A.'
_publ_section_title
;
 Change in electronic structure in a six-coordinate copper(II) complex
 accompanied by an anion order/disorder transition
;
_journal_coeditor_code           ZB5011
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              206
_journal_page_last               212
_journal_paper_doi               10.1107/S0108768110003678
_journal_volume                  66
_journal_year                    2010
_chemical_formula_moiety         'C14 H14 Cu N6 O4, 2[Cl O4], 2[C3 H6 O]'
_chemical_formula_sum            'C20 H26 Cl2 Cu N6 O14'
_chemical_formula_weight         708.91
_chemical_name_systematic
;
Bis[2,6-bis{oximomethyl}pyridine]copper(II) diperchlorate bis-acetone
solvate
;
_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                107.6727(15)
_cell_angle_beta                 96.0833(14)
_cell_angle_gamma                103.7596(12)
_cell_formula_units_Z            2
_cell_length_a                   7.1699(2)
_cell_length_b                   13.2151(3)
_cell_length_c                   17.3664(5)
_cell_measurement_reflns_used    24994
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      2.98
_cell_volume                     1494.34(7)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'XSeed (Barbour, 2001)'
_computing_publication_material  'local program'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      300(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_diffrn_measurement_method       '/w and /f 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  0.1280
_diffrn_reflns_av_sigmaI/netI    0.0761
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24994
_diffrn_reflns_theta_full        27.42
_diffrn_reflns_theta_max         27.42
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    0.984
_exptl_absorpt_correction_T_max  0.858
_exptl_absorpt_correction_T_min  0.784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 Using multiple and symmetry-related data measurements via the
 program SORTAV. See R.H. Blessing, Acta Cryst (1995), A51, 33-38
;
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Rectangular prism'
_exptl_crystal_F_000             726
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.636
_refine_diff_density_min         -0.818
_refine_ls_extinction_coef       0.050(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         6655
_refine_ls_number_restraints     70
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0678
_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)+(0.1193P)²+0.4196P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1840
_refine_ls_wR_factor_ref         0.1986
_reflns_number_gt                5396
_reflns_number_total             6655
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            zb5011.cif
_cod_data_source_block           mh68300
_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_database_code               2104701
_cod_database_fobs_code          2104701
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 0.35207(5) 0.57361(3) 0.26304(2) 0.0545(2) Uani d . 1 . .
N N2 0.4821(4) 0.7302(2) 0.30278(17) 0.0577(6) Uani d . 1 . .
C C3 0.6551(5) 0.7686(3) 0.2821(2) 0.0641(8) Uani d . 1 . .
C C4 0.7552(6) 0.8798(3) 0.3113(3) 0.0793(11) Uani d . 1 . .
H H4 0.8751 0.9055 0.2976 0.095 Uiso calc R 1 . .
C C5 0.6706(7) 0.9529(3) 0.3622(3) 0.0836(12) Uani d . 1 . .
H H5 0.7345 1.0284 0.3830 0.100 Uiso calc R 1 . .
C C6 0.4949(7) 0.9136(3) 0.3813(3) 0.0764(10) Uani d . 1 . .
H H6 0.4371 0.9622 0.4142 0.092 Uiso calc R 1 . .
C C7 0.4030(6) 0.8013(3) 0.3515(2) 0.0620(8) Uani d . 1 . .
C C8 0.7238(6) 0.6820(3) 0.2285(2) 0.0697(9) Uani d . 1 . .
H H8 0.8415 0.6989 0.2107 0.084 Uiso calc R 1 . .
N N9 0.6164(5) 0.5831(3) 0.2072(2) 0.0677(7) Uani d . 1 . .
O O10 0.6912(5) 0.5075(3) 0.1564(2) 0.0977(10) Uani d . 1 . .
H H10 0.6132 0.4456 0.1421 0.117 Uiso calc R 1 . .
C C11 0.2159(6) 0.7487(3) 0.3695(2) 0.0677(9) Uani d . 1 . .
H H11 0.1472 0.7901 0.4023 0.081 Uiso calc R 1 . .
N N12 0.1526(4) 0.6436(2) 0.33795(17) 0.0618(7) Uani d . 1 . .
O O13 -0.0216(5) 0.6004(3) 0.3580(2) 0.0863(8) Uani d . 1 . .
H H13 -0.0528 0.5326 0.3384 0.104 Uiso calc R 1 . .
N N14 0.2229(4) 0.4143(2) 0.22133(16) 0.0540(6) Uani d . 1 . .
C C15 0.0998(5) 0.3674(3) 0.1481(2) 0.0602(7) Uani d . 1 . .
C C16 0.0090(6) 0.2543(3) 0.1160(2) 0.0747(10) Uani d . 1 . .
H H16 -0.0784 0.2231 0.0659 0.090 Uiso calc R 1 . .
C C17 0.0517(7) 0.1888(3) 0.1606(3) 0.0764(10) Uani d . 1 . .
H H17 -0.0040 0.1125 0.1396 0.092 Uiso calc R 1 . .
C C18 0.1769(6) 0.2370(3) 0.2359(3) 0.0714(9) Uani d . 1 . .
H H18 0.2054 0.1939 0.2666 0.086 Uiso calc R 1 . .
C C19 0.2590(5) 0.3502(3) 0.2651(2) 0.0583(7) Uani d . 1 . .
C C20 0.0674(6) 0.4423(3) 0.1053(2) 0.0672(9) Uani d . 1 . .
H H20 -0.0158 0.4165 0.0543 0.081 Uiso calc R 1 . .
N N21 0.1570(5) 0.5444(2) 0.14024(17) 0.0623(7) Uani d . 1 . .
O O22 0.1170(6) 0.6095(2) 0.09487(19) 0.0892(9) Uani d . 1 . .
H H22 0.1607 0.6751 0.1234 0.107 Uiso calc R 1 . .
C C23 0.3934(5) 0.4102(3) 0.3449(2) 0.0604(8) Uani d . 1 . .
H H23 0.4184 0.3741 0.3815 0.073 Uiso calc R 1 . .
N N24 0.4733(4) 0.5123(2) 0.36210(17) 0.0613(7) Uani d . 1 . .
O O25 0.5974(5) 0.5605(2) 0.43710(17) 0.0803(8) Uani d . 1 . .
H H25 0.6532 0.6251 0.4433 0.096 Uiso calc R 1 . .
Cl Cl26A 0.7827(13) 0.8511(6) 0.5468(4) 0.061(2) Uiso d PD 0.40 A 1
O O27A 0.7559(14) 0.7763(8) 0.4643(5) 0.068(2) Uiso d PD 0.40 A 1
O O28A 0.5862(14) 0.8207(9) 0.5675(7) 0.087(3) Uiso d PD 0.40 A 1
O O29A 0.9144(15) 0.8477(8) 0.6118(5) 0.081(2) Uiso d PD 0.40 A 1
O O30A 0.8064(16) 0.9631(7) 0.5444(7) 0.079(3) Uiso d PD 0.40 A 1
Cl Cl26B 0.7490(8) 0.8451(4) 0.5450(3) 0.0672(16) Uiso d PD 0.40 B 2
O O27B 0.8199(17) 0.7752(8) 0.4736(5) 0.075(3) Uiso d PD 0.40 B 2
O O28B 0.5536(11) 0.8251(7) 0.5362(6) 0.083(2) Uiso d PD 0.40 B 2
O O29B 0.8353(17) 0.8123(10) 0.6102(6) 0.111(3) Uiso d PD 0.40 B 2
O O30B 0.8597(15) 0.9570(7) 0.5493(7) 0.074(3) Uiso d PD 0.40 B 2
Cl Cl26C 0.8027(17) 0.8441(8) 0.5471(6) 0.058(3) Uiso d PD 0.20 C 3
O O27C 0.805(4) 0.7916(15) 0.4622(9) 0.071(6) Uiso d PD 0.20 C 3
O O28C 0.618(2) 0.7950(17) 0.5671(13) 0.102(7) Uiso d PD 0.20 C 3
O O29C 0.956(2) 0.8259(16) 0.5962(11) 0.092(6) Uiso d PD 0.20 C 3
O O30C 0.829(3) 0.9620(9) 0.5696(10) 0.058(4) Uiso d PD 0.20 C 3
Cl Cl31A 0.1772(7) 0.8984(3) 0.1585(4) 0.0664(14) Uiso d PD 0.40 D 1
O O32A 0.1665(14) 0.8199(7) 0.1995(5) 0.076(2) Uiso d PD 0.40 D 1
O O33A 0.3540(16) 0.9928(9) 0.1834(8) 0.118(3) Uiso d PD 0.40 D 1
O O34A 0.0118(18) 0.9299(12) 0.1590(9) 0.151(5) Uiso d PD 0.40 D 1
O O35A 0.2063(19) 0.8412(9) 0.0707(5) 0.109(3) Uiso d PD 0.40 D 1
Cl Cl31B 0.2478(8) 0.8958(4) 0.1518(5) 0.0662(17) Uiso d PD 0.30 E 2
O O32B 0.228(2) 0.8160(9) 0.1954(8) 0.081(4) Uiso d PD 0.30 E 2
O O33B 0.4337(17) 0.9564(12) 0.1715(8) 0.111(4) Uiso d PD 0.30 E 2
O O34B 0.115(3) 0.9653(15) 0.1972(12) 0.140(6) Uiso d PD 0.30 E 2
O O35B 0.123(2) 0.8466(12) 0.0735(7) 0.098(4) Uiso d PD 0.30 E 2
Cl Cl31C 0.204(2) 0.8950(7) 0.1478(6) 0.043(2) Uiso d PD 0.15 F 3
O O32C 0.303(3) 0.8280(13) 0.1813(12) 0.060(4) Uiso d PD 0.15 F 3
O O33C 0.206(5) 0.9917(16) 0.2226(12) 0.097(7) Uiso d PD 0.15 F 3
O O34C 0.003(3) 0.835(2) 0.114(2) 0.151(12) Uiso d PD 0.15 F 3
O O35C 0.302(5) 0.937(3) 0.0944(18) 0.199(19) Uiso d PD 0.15 F 3
Cl Cl31D 0.2208(17) 0.9011(5) 0.1690(5) 0.0445(18) Uiso d PD 0.15 G 4
O O32D 0.051(4) 0.856(3) 0.1969(18) 0.158(13) Uiso d PD 0.15 G 4
O O33D 0.319(4) 1.0105(12) 0.2193(13) 0.091(6) Uiso d PD 0.15 G 4
O O34D 0.151(4) 0.904(2) 0.0852(10) 0.105(8) Uiso d PD 0.15 G 4
O O35D 0.349(3) 0.8305(16) 0.1566(14) 0.090(7) Uiso d PD 0.15 G 4
O O36 -0.1577(5) 0.3813(3) 0.2925(2) 0.0942(9) Uani d . 1 . .
C C37 -0.2014(6) 0.3188(3) 0.3311(3) 0.0784(11) Uani d . 1 . .
C C38 -0.3180(8) 0.2022(4) 0.2862(3) 0.0951(14) Uani d . 1 . .
H H38A -0.4188 0.1811 0.3153 0.114 Uiso calc R 1 . .
H H38B -0.2341 0.1548 0.2826 0.114 Uiso calc R 1 . .
H H38C -0.3765 0.1951 0.2318 0.114 Uiso calc R 1 . .
C C39 -0.1472(10) 0.3543(5) 0.4221(4) 0.1136(18) Uani d . 1 . .
H H39A -0.0496 0.3210 0.4366 0.136 Uiso calc R 1 . .
H H39B -0.2609 0.3312 0.4441 0.136 Uiso calc R 1 . .
H H39C -0.0959 0.4335 0.4445 0.136 Uiso calc R 1 . .
O O40 0.4956(6) 0.2931(3) 0.1033(2) 0.0999(10) Uani d . 1 . .
C C41 0.4290(8) 0.2390(4) 0.0333(3) 0.0880(12) Uani d . 1 . .
C C42 0.4016(12) 0.2926(6) -0.0292(4) 0.129(2) Uani d . 1 . .
H H42A 0.4841 0.2752 -0.0685 0.155 Uiso calc R 1 . .
H H42B 0.4357 0.3715 -0.0025 0.155 Uiso calc R 1 . .
H H42C 0.2673 0.2658 -0.0571 0.155 Uiso calc R 1 . .
C C43 0.3558(11) 0.1145(5) 0.0057(4) 0.120(2) Uani d . 1 . .
H H43A 0.4036 0.0895 0.0482 0.144 Uiso calc R 1 . .
H H43B 0.4019 0.0829 -0.0435 0.144 Uiso calc R 1 . .
H H43C 0.2153 0.0918 -0.0053 0.144 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'
Cl Cl 0.1484 0.1585 '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
N2 Cu1 N14 . . 179.04(11) ?
N2 Cu1 N12 . . 77.21(12) ?
N14 Cu1 N12 . . 103.72(11) ?
N2 Cu1 N9 . . 77.32(12) ?
N14 Cu1 N9 . . 101.75(12) ?
N12 Cu1 N9 . . 154.52(12) ?
N2 Cu1 N24 . . 104.07(11) ?
N14 Cu1 N24 . . 76.19(11) ?
N12 Cu1 N24 . . 92.75(11) ?
N9 Cu1 N24 . . 93.86(11) ?
N2 Cu1 N21 . . 103.98(11) ?
N14 Cu1 N21 . . 75.75(11) ?
N12 Cu1 N21 . . 93.78(11) ?
N9 Cu1 N21 . . 91.86(12) ?
N24 Cu1 N21 . . 151.95(10) ?
C7 N2 C3 . . 119.9(3) ?
C7 N2 Cu1 . . 120.3(2) ?
C3 N2 Cu1 . . 119.9(2) ?
N2 C3 C4 . . 121.5(4) ?
N2 C3 C8 . . 114.0(3) ?
C4 C3 C8 . . 124.5(4) ?
C3 C4 C5 . . 117.9(4) ?
C3 C4 H4 . . 121.1 ?
C5 C4 H4 . . 121.1 ?
C6 C5 C4 . . 120.1(4) ?
C6 C5 H5 . . 120.0 ?
C4 C5 H5 . . 120.0 ?
C5 C6 C7 . . 119.6(4) ?
C5 C6 H6 . . 120.2 ?
C7 C6 H6 . . 120.2 ?
N2 C7 C6 . . 121.1(4) ?
N2 C7 C11 . . 114.3(3) ?
C6 C7 C11 . . 124.6(3) ?
N9 C8 C3 . . 117.3(3) ?
N9 C8 H8 . . 121.4 ?
C3 C8 H8 . . 121.4 ?
C8 N9 O10 . . 113.4(3) ?
C8 N9 Cu1 . . 111.5(3) ?
O10 N9 Cu1 . . 135.1(2) ?
N9 O10 H10 . . 109.5 ?
N12 C11 C7 . . 116.6(3) ?
N12 C11 H11 . . 121.7 ?
C7 C11 H11 . . 121.7 ?
C11 N12 O13 . . 113.3(3) ?
C11 N12 Cu1 . . 111.7(3) ?
O13 N12 Cu1 . . 135.0(2) ?
N12 O13 H13 . . 109.5 ?
C15 N14 C19 . . 119.3(3) ?
C15 N14 Cu1 . . 120.3(2) ?
C19 N14 Cu1 . . 120.4(2) ?
N14 C15 C16 . . 121.7(3) ?
N14 C15 C20 . . 115.9(3) ?
C16 C15 C20 . . 122.4(3) ?
C15 C16 C17 . . 118.4(4) ?
C15 C16 H16 . . 120.8 ?
C17 C16 H16 . . 120.8 ?
C18 C17 C16 . . 119.9(3) ?
C18 C17 H17 . . 120.0 ?
C16 C17 H17 . . 120.0 ?
C17 C18 C19 . . 118.8(3) ?
C17 C18 H18 . . 120.6 ?
C19 C18 H18 . . 120.6 ?
N14 C19 C18 . . 121.8(3) ?
N14 C19 C23 . . 114.9(3) ?
C18 C19 C23 . . 123.3(3) ?
N21 C20 C15 . . 117.4(3) ?
N21 C20 H20 . . 121.3 ?
C15 C20 H20 . . 121.3 ?
C20 N21 O22 . . 113.3(3) ?
C20 N21 Cu1 . . 110.7(2) ?
O22 N21 Cu1 . . 136.1(2) ?
N21 O22 H22 . . 109.5 ?
N24 C23 C19 . . 117.8(3) ?
N24 C23 H23 . . 121.1 ?
C19 C23 H23 . . 121.1 ?
C23 N24 O25 . . 113.4(3) ?
C23 N24 Cu1 . . 110.6(2) ?
O25 N24 Cu1 . . 135.7(2) ?
N24 O25 H25 . . 109.5 ?
O29A Cl26A O27A . . 121.1(8) ?
O29A Cl26A O30A . . 113.0(7) ?
O27A Cl26A O30A . . 108.7(7) ?
O29A Cl26A O28A . . 105.5(7) ?
O27A Cl26A O28A . . 102.7(7) ?
O30A Cl26A O28A . . 103.8(8) ?
O28B Cl26B O29B . . 113.5(7) ?
O28B Cl26B O30B . . 116.0(7) ?
O29B Cl26B O30B . . 111.8(7) ?
O28B Cl26B O27B . . 115.2(7) ?
O29B Cl26B O27B . . 98.5(7) ?
O30B Cl26B O27B . . 99.7(6) ?
O27C Cl26C O29C . . 108.5(12) ?
O27C Cl26C O30C . . 113.4(11) ?
O29C Cl26C O30C . . 108.8(11) ?
O27C Cl26C O28C . . 110.3(12) ?
O29C Cl26C O28C . . 107.9(11) ?
O30C Cl26C O28C . . 107.8(11) ?
O34A Cl31A O32A . . 108.9(7) ?
O34A Cl31A O33A . . 112.6(8) ?
O32A Cl31A O33A . . 117.9(7) ?
O34A Cl31A O35A . . 112.8(8) ?
O32A Cl31A O35A . . 106.5(6) ?
O33A Cl31A O35A . . 97.6(7) ?
O33B Cl31B O35B . . 128.9(9) ?
O33B Cl31B O32B . . 107.6(9) ?
O35B Cl31B O32B . . 109.7(8) ?
O33B Cl31B O34B . . 110.6(10) ?
O35B Cl31B O34B . . 97.5(9) ?
O32B Cl31B O34B . . 97.9(8) ?
O35C Cl31C O34C . . 114.3(15) ?
O35C Cl31C O32C . . 113.3(15) ?
O34C Cl31C O32C . . 109.8(13) ?
O35C Cl31C O33C . . 108.0(14) ?
O34C Cl31C O33C . . 106.3(14) ?
O32C Cl31C O33C . . 104.4(11) ?
O33D Cl31D O32D . . 112.0(14) ?
O33D Cl31D O35D . . 112.7(13) ?
O32D Cl31D O35D . . 112.6(13) ?
O33D Cl31D O34D . . 106.9(12) ?
O32D Cl31D O34D . . 106.5(13) ?
O35D Cl31D O34D . . 105.6(12) ?
O36 C37 C38 . . 119.3(5) ?
O36 C37 C39 . . 123.1(5) ?
C38 C37 C39 . . 117.6(4) ?
C37 C38 H38A . . 109.5 ?
C37 C38 H38B . . 109.5 ?
H38A C38 H38B . . 109.5 ?
C37 C38 H38C . . 109.5 ?
H38A C38 H38C . . 109.5 ?
H38B C38 H38C . . 109.5 ?
C37 C39 H39A . . 109.5 ?
C37 C39 H39B . . 109.5 ?
H39A C39 H39B . . 109.5 ?
C37 C39 H39C . . 109.5 ?
H39A C39 H39C . . 109.5 ?
H39B C39 H39C . . 109.5 ?
O40 C41 C42 . . 120.8(5) ?
O40 C41 C43 . . 121.4(5) ?
C42 C41 C43 . . 117.7(5) ?
C41 C42 H42A . . 109.5 ?
C41 C42 H42B . . 109.5 ?
H42A C42 H42B . . 109.5 ?
C41 C42 H42C . . 109.5 ?
H42A C42 H42C . . 109.5 ?
H42B C42 H42C . . 109.5 ?
C41 C43 H43A . . 109.5 ?
C41 C43 H43B . . 109.5 ?
H43A C43 H43B . . 109.5 ?
C41 C43 H43C . . 109.5 ?
H43A C43 H43C . . 109.5 ?
H43B C43 H43C . . 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 N2 . 1.926(3) ?
Cu1 N14 . 1.954(3) ?
Cu1 N12 . 2.210(3) ?
Cu1 N9 . 2.213(3) ?
Cu1 N24 . 2.288(3) ?
Cu1 N21 . 2.294(3) ?
N2 C7 . 1.339(5) ?
N2 C3 . 1.353(5) ?
C3 C4 . 1.379(5) ?
C3 C8 . 1.461(6) ?
C4 C5 . 1.398(7) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.359(7) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.379(5) ?
C6 H6 . 0.9300 ?
C7 C11 . 1.469(5) ?
C8 N9 . 1.268(5) ?
C8 H8 . 0.9300 ?
N9 O10 . 1.372(4) ?
O10 H10 . 0.8200 ?
C11 N12 . 1.274(5) ?
C11 H11 . 0.9300 ?
N12 O13 . 1.371(4) ?
O13 H13 . 0.8200 ?
N14 C15 . 1.343(4) ?
N14 C19 . 1.348(4) ?
C15 C16 . 1.386(5) ?
C15 C20 . 1.451(5) ?
C16 C17 . 1.387(6) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.377(6) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.378(5) ?
C18 H18 . 0.9300 ?
C19 C23 . 1.471(5) ?
C20 N21 . 1.269(5) ?
C20 H20 . 0.9300 ?
N21 O22 . 1.387(4) ?
O22 H22 . 0.8200 ?
C23 N24 . 1.261(4) ?
C23 H23 . 0.9300 ?
N24 O25 . 1.369(4) ?
O25 H25 . 0.8200 ?
Cl26A O29A . 1.412(10) ?
Cl26A O27A . 1.435(9) ?
Cl26A O30A . 1.463(10) ?
Cl26A O28A . 1.483(11) ?
Cl26B O28B . 1.346(8) ?
Cl26B O29B . 1.459(10) ?
Cl26B O30B . 1.478(9) ?
Cl26B O27B . 1.521(9) ?
Cl26C O27C . 1.430(13) ?
Cl26C O29C . 1.432(14) ?
Cl26C O30C . 1.445(12) ?
Cl26C O28C . 1.457(14) ?
Cl31A O34A . 1.347(11) ?
Cl31A O32A . 1.419(8) ?
Cl31A O33A . 1.468(10) ?
Cl31A O35A . 1.545(10) ?
Cl31B O33B . 1.328(11) ?
Cl31B O35B . 1.415(11) ?
Cl31B O32B . 1.463(11) ?
Cl31B O34B . 1.585(12) ?
Cl31C O35C . 1.390(16) ?
Cl31C O34C . 1.433(17) ?
Cl31C O32C . 1.465(14) ?
Cl31C O33C . 1.518(15) ?
Cl31D O33D . 1.402(14) ?
Cl31D O32D . 1.423(16) ?
Cl31D O35D . 1.443(15) ?
Cl31D O34D . 1.504(14) ?
O36 C37 . 1.220(5) ?
C37 C38 . 1.484(6) ?
C37 C39 . 1.484(7) ?
C38 H38A . 0.9600 ?
C38 H38B . 0.9600 ?
C38 H38C . 0.9600 ?
C39 H39A . 0.9600 ?
C39 H39B . 0.9600 ?
C39 H39C . 0.9600 ?
O40 C41 . 1.185(6) ?
C41 C42 . 1.486(8) ?
C41 C43 . 1.507(7) ?
C42 H42A . 0.9600 ?
C42 H42B . 0.9600 ?
C42 H42C . 0.9600 ?
C43 H43A . 0.9600 ?
C43 H43B . 0.9600 ?
C43 H43C . 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
O10 H10 O40 . 0.82 1.86 2.663(5) 164.6
O13 H13 O36 . 0.82 1.84 2.655(5) 172.1
O22 H22 O32A . 0.82 1.96 2.735(9) 158.7
O22 H22 O32B . 0.82 1.81 2.628(13) 171.3
O22 H22 O32C . 0.82 1.92 2.736(17) 169.7
O22 H22 O32D . 0.82 2.69 3.38(3) 142.5
O22 H22 O35A . 0.82 2.59 3.141(11) 125.8
O22 H22 O35B . 0.82 2.72 3.256(15) 124.6
O22 H22 O35D . 0.82 2.04 2.80(2) 154.1
O25 H25 O27A . 0.82 1.86 2.678(11) 172.9
O25 H25 O27B . 0.82 1.94 2.745(12) 169.2
O25 H25 O27C . 0.82 2.12 2.94(2) 178.1
