#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/04/7020457.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_7020457
loop_
_publ_author_name
'Eckshtain-Levi, Meital'
'Lavi, Ronit'
'Yufit, Dmitry'
'Orio, Maylis'
'Wanke, Riccardo'
'Benisvy, Laurent'
_publ_section_title
;
 A novel di-compartmental bis-(2-hydroxyisophtalamide) macrocyclic ligand
 and its mononuclear Cu(II) and Ni(II) complexes.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12457
_journal_page_last               12467
_journal_paper_doi               10.1039/c2dt31586f
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety
'2(C14 H15 Cu0.5 N2 O3), 2(C16 H36 N), 0.5(H2 O)'
_chemical_formula_sum            'C60 H103 Cu N6 O6.5'
_chemical_formula_weight         1076.02
_chemical_name_systematic
;
?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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             2011-01-03
_audit_creation_method
;
Olex2 1.1-beta
(compiled 2010.12.31 svn.r1581, GUI svn.r3426)
;
_cell_angle_alpha                98.869(10)
_cell_angle_beta                 100.635(10)
_cell_angle_gamma                108.337(10)
_cell_formula_units_Z            1
_cell_length_a                   9.3235(2)
_cell_length_b                   10.3258(2)
_cell_length_c                   16.9141(4)
_cell_measurement_reflns_used    5385
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      57.62
_cell_measurement_theta_min      2.73
_cell_volume                     1479.30(15)
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       'SMART v5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_diffrn_ambient_temperature      120.0
_diffrn_measured_fraction_theta_full 0.930
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54188
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5724
_diffrn_reflns_theta_full        52.49
_diffrn_reflns_theta_max         52.49
_diffrn_reflns_theta_min         2.73
_diffrn_source                   'Microstar rotating anode'
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.943
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8745
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
R(int) was 0.0465 before and 0.0322 after correction.
The Ratio of minimum to maximum transmission is 0.8745.
The λ/2 correction factor is 0.0015
;
_exptl_crystal_colour            pink
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             586
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.341
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         3145
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0596
_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)+(0.0700P)²+2.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1591
_refine_ls_wR_factor_ref         0.1593
_reflns_number_gt                3107
_reflns_number_total             3145
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31586f.txt
_cod_data_source_block           11a_[2][NBU4]2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_source_target' value 'MO' changed to 'Mo' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1479.29(12)
_cod_original_formula_sum        'C60 H103 Cu N6 O6.50'
_cod_database_code               7020457
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-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 0.38517(10) 0.88704(9) 0.49176(5) 0.0302(3) Uani 0.50 1 d P . .
O1 O 0.5164(3) 0.9564(3) 0.42892(15) 0.0546(8) Uani 1 1 d . . .
O2 O 0.2338(4) 0.5585(3) 0.28521(17) 0.0641(9) Uani 1 1 d . . .
O3 O 0.1334(3) 0.7995(3) 0.66514(15) 0.0511(7) Uani 1 1 d . . .
N1 N 0.2869(4) 0.7124(3) 0.40699(17) 0.0458(8) Uani 1 1 d . . .
N2 N 0.2524(3) 0.8041(3) 0.55907(18) 0.0441(8) Uani 1 1 d . . .
C1 C 0.5247(4) 0.9169(4) 0.3521(2) 0.0387(9) Uani 1 1 d . . .
C2 C 0.6358(4) 1.0056(4) 0.3186(2) 0.0353(9) Uani 1 1 d . . .
C3 C 0.6313(4) 0.9639(4) 0.2352(2) 0.0382(9) Uani 1 1 d . . .
H3 H 0.7043 1.0245 0.2126 0.046 Uiso 1 1 calc R . .
C4 C 0.5269(4) 0.8397(4) 0.1839(2) 0.0379(9) Uani 1 1 d . . .
C5 C 0.4272(4) 0.7513(4) 0.2203(2) 0.0387(9) Uani 1 1 d . . .
H5 H 0.3585 0.6625 0.1873 0.046 Uiso 1 1 calc R . .
C6 C 0.4220(4) 0.7852(4) 0.3023(2) 0.0374(9) Uani 1 1 d . . .
C7 C 0.5166(5) 0.7977(4) 0.0919(2) 0.0463(10) Uani 1 1 d . . .
C8 C 0.3555(5) 0.7794(5) 0.0429(2) 0.0664(13) Uani 1 1 d . . .
H8A H 0.3477 0.7507 -0.0162 0.100 Uiso 1 1 calc R . .
H8B H 0.3375 0.8682 0.0540 0.100 Uiso 1 1 calc R . .
H8C H 0.2769 0.7072 0.0591 0.100 Uiso 1 1 calc R . .
C9 C 0.5490(6) 0.6603(4) 0.0740(3) 0.0673(13) Uani 1 1 d . . .
H9A H 0.4685 0.5853 0.0870 0.101 Uiso 1 1 calc R . .
H9B H 0.6515 0.6726 0.1080 0.101 Uiso 1 1 calc R . .
H9C H 0.5476 0.6357 0.0154 0.101 Uiso 1 1 calc R . .
C10 C 0.6394(5) 0.9086(5) 0.0641(2) 0.0607(12) Uani 1 1 d . . .
H10A H 0.7441 0.9195 0.0946 0.091 Uiso 1 1 calc R . .
H10B H 0.6235 0.9985 0.0752 0.091 Uiso 1 1 calc R . .
H10C H 0.6284 0.8784 0.0048 0.091 Uiso 1 1 calc R . .
C11 C 0.3064(4) 0.6756(4) 0.3313(2) 0.0431(9) Uani 1 1 d . . .
C12 C 0.1877(5) 0.6109(4) 0.4415(3) 0.0588(12) Uani 1 1 d . . .
H12A H 0.2456 0.5535 0.4637 0.071 Uiso 1 1 calc R . .
H12B H 0.0962 0.5477 0.3971 0.071 Uiso 1 1 calc R . .
C13 C 0.1329(5) 0.6770(5) 0.5083(3) 0.0629(12) Uani 1 1 d . . .
H13A H 0.0407 0.6985 0.4836 0.076 Uiso 1 1 calc R . .
H13B H 0.1006 0.6101 0.5434 0.076 Uiso 1 1 calc R . .
C14 C 0.2401(4) 0.8586(4) 0.6341(2) 0.0403(9) Uani 1 1 d . . .
N1S N 0.2530(4) 0.1876(3) 0.28403(18) 0.0461(8) Uani 1 1 d . . .
C1S C 0.4206(5) 0.2382(4) 0.2778(3) 0.0520(10) Uani 1 1 d . . .
H1SA H 0.4254 0.1871 0.2244 0.062 Uiso 1 1 calc R . .
H1SB H 0.4837 0.2121 0.3221 0.062 Uiso 1 1 calc R . .
C2S C 0.4970(6) 0.3954(4) 0.2841(3) 0.0685(13) Uani 1 1 d . B .
H2SA H 0.4413 0.4216 0.2370 0.082 Uiso 1 1 calc R . .
H2SB H 0.4873 0.4483 0.3356 0.082 Uiso 1 1 calc R . .
C3S C 0.6670(6) 0.4356(5) 0.2839(3) 0.0819(16) Uani 1 1 d . . .
H3SA H 0.7195 0.4105 0.3325 0.098 Uiso 1 1 calc R A 1
H3SB H 0.7101 0.5390 0.2934 0.098 Uiso 1 1 calc R A 1
C4SA C 0.7171(8) 0.3768(7) 0.2099(4) 0.0721(17) Uiso 0.75 1 d P B 1
H4SA H 0.6790 0.2743 0.1995 0.108 Uiso 0.75 1 calc PR B 1
H4SB H 0.8312 0.4128 0.2214 0.108 Uiso 0.75 1 calc PR B 1
H4SC H 0.6735 0.4056 0.1612 0.108 Uiso 0.75 1 calc PR B 1
C4SB C 0.606(2) 0.385(2) 0.1767(11) 0.069(5) Uiso 0.25 1 d P B 2
H4SD H 0.5900 0.2852 0.1589 0.104 Uiso 0.25 1 calc PR B 2
H4SE H 0.6865 0.4403 0.1529 0.104 Uiso 0.25 1 calc PR B 2
H4SF H 0.5085 0.4004 0.1578 0.104 Uiso 0.25 1 calc PR B 2
C5S C 0.1472(5) 0.2254(4) 0.2182(2) 0.0511(11) Uani 1 1 d . . .
H5SA H 0.0409 0.1958 0.2274 0.061 Uiso 1 1 calc R . .
H5SB H 0.1851 0.3286 0.2262 0.061 Uiso 1 1 calc R . .
C6S C 0.1362(6) 0.1623(4) 0.1302(2) 0.0655(13) Uani 1 1 d . . .
H6SA H 0.0950 0.0588 0.1206 0.079 Uiso 1 1 calc R . .
H6SB H 0.2417 0.1909 0.1199 0.079 Uiso 1 1 calc R . .
C7S C 0.0300(6) 0.2091(4) 0.0704(2) 0.0662(13) Uani 1 1 d . . .
H7SA H 0.0084 0.1514 0.0141 0.079 Uiso 1 1 calc R . .
H7SB H -0.0706 0.1916 0.0859 0.079 Uiso 1 1 calc R . .
C8S C 0.0976(6) 0.3618(4) 0.0687(2) 0.0628(12) Uani 1 1 d . . .
H8SA H 0.0241 0.3848 0.0289 0.094 Uiso 1 1 calc R . .
H8SB H 0.1963 0.3798 0.0523 0.094 Uiso 1 1 calc R . .
H8SC H 0.1164 0.4199 0.1238 0.094 Uiso 1 1 calc R . .
C9S C 0.2015(4) 0.0292(4) 0.2734(2) 0.0453(10) Uani 1 1 d . . .
H9SA H 0.2234 -0.0107 0.2219 0.054 Uiso 1 1 calc R . .
H9SB H 0.2662 0.0088 0.3198 0.054 Uiso 1 1 calc R . .
C10S C 0.0328(5) -0.0450(4) 0.2700(3) 0.0512(10) Uani 1 1 d . . .
H10D H -0.0333 -0.0223 0.2253 0.061 Uiso 1 1 calc R . .
H10E H 0.0110 -0.0107 0.3228 0.061 Uiso 1 1 calc R . .
C11S C -0.0097(5) -0.2038(4) 0.2546(2) 0.0510(10) Uani 1 1 d . . .
H11A H 0.0598 -0.2255 0.2982 0.061 Uiso 1 1 calc R . .
H11B H -0.1180 -0.2466 0.2592 0.061 Uiso 1 1 calc R . .
C12S C 0.0032(5) -0.2699(4) 0.1707(2) 0.0534(10) Uani 1 1 d . . .
H12C H -0.0567 -0.2410 0.1274 0.080 Uiso 1 1 calc R . .
H12D H -0.0383 -0.3722 0.1620 0.080 Uiso 1 1 calc R . .
H12E H 0.1130 -0.2392 0.1688 0.080 Uiso 1 1 calc R . .
C13S C 0.2390(5) 0.2579(4) 0.3663(2) 0.0460(10) Uani 1 1 d . . .
H13C H 0.1312 0.2135 0.3713 0.055 Uiso 1 1 calc R . .
H13D H 0.2557 0.3575 0.3665 0.055 Uiso 1 1 calc R . .
C14S C 0.3521(5) 0.2515(4) 0.4420(2) 0.0529(10) Uani 1 1 d . . .
H14A H 0.4565 0.3220 0.4483 0.063 Uiso 1 1 calc R . .
H14B H 0.3616 0.1579 0.4339 0.063 Uiso 1 1 calc R . .
C15S C 0.2968(5) 0.2795(4) 0.5206(2) 0.0529(11) Uani 1 1 d . . .
H15A H 0.3847 0.3016 0.5695 0.063 Uiso 1 1 calc R . .
H15B H 0.2643 0.3622 0.5219 0.063 Uiso 1 1 calc R . .
C16S C 0.1629(5) 0.1564(5) 0.5257(3) 0.0646(12) Uani 1 1 d . . .
H16A H 0.0735 0.1377 0.4792 0.097 Uiso 1 1 calc R . .
H16B H 0.1340 0.1774 0.5778 0.097 Uiso 1 1 calc R . .
H16C H 0.1939 0.0739 0.5235 0.097 Uiso 1 1 calc R . .
O1W O -0.0571(12) 0.4078(11) 0.2340(6) 0.050(3) Uiso 0.25 1 d PD C 2
H1WA H -0.106(14) 0.347(12) 0.259(7) 0.075 Uiso 0.25 1 d PD D 2
H1WB H 0.027(11) 0.468(12) 0.269(6) 0.075 Uiso 0.25 1 d PD E 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
O1 Cu1 Cu1 45.28(9) 2_676 2_676
O1 Cu1 Cu1 44.37(9) . 2_676
O1 Cu1 O1 89.65(12) 2_676 .
O1 Cu1 N1 89.69(12) . .
O1 Cu1 N1 176.89(13) 2_676 .
O1 Cu1 N2 91.82(12) 2_676 .
O1 Cu1 N2 176.18(13) . .
N1 Cu1 Cu1 133.98(10) . 2_676
N2 Cu1 Cu1 136.98(10) . 2_676
N2 Cu1 N1 88.66(13) . .
Cu1 O1 Cu1 90.35(12) 2_676 .
C1 O1 Cu1 135.2(3) . .
C1 O1 Cu1 133.9(3) . 2_676
C11 N1 Cu1 131.6(3) . .
C11 N1 C12 120.5(3) . .
C12 N1 Cu1 107.7(2) . .
C13 N2 Cu1 108.2(2) . .
C14 N2 Cu1 130.2(3) . .
C14 N2 C13 120.2(3) . .
O1 C1 C2 120.6(3) . .
O1 C1 C6 120.1(3) . .
C6 C1 C2 119.2(3) . .
C1 C2 C14 125.0(3) . 2_676
C3 C2 C1 118.3(3) . .
C3 C2 C14 116.8(3) . 2_676
C2 C3 H3 118.1 . .
C4 C3 C2 123.7(3) . .
C4 C3 H3 118.1 . .
C3 C4 C5 116.3(3) . .
C3 C4 C7 123.6(3) . .
C5 C4 C7 120.0(3) . .
C4 C5 H5 118.1 . .
C4 C5 C6 123.7(3) . .
C6 C5 H5 118.1 . .
C1 C6 C11 125.1(3) . .
C5 C6 C1 118.5(3) . .
C5 C6 C11 116.4(3) . .
C4 C7 C9 109.3(3) . .
C4 C7 C10 112.0(3) . .
C8 C7 C4 109.2(3) . .
C8 C7 C9 110.4(4) . .
C8 C7 C10 109.0(3) . .
C9 C7 C10 107.0(3) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8B 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9B 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C7 C10 H10A 109.5 . .
C7 C10 H10B 109.5 . .
C7 C10 H10C 109.5 . .
H10A C10 H10B 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
O2 C11 N1 123.1(3) . .
O2 C11 C6 119.7(3) . .
N1 C11 C6 117.1(3) . .
N1 C12 H12A 109.1 . .
N1 C12 H12B 109.1 . .
N1 C12 C13 112.5(3) . .
H12A C12 H12B 107.8 . .
C13 C12 H12A 109.1 . .
C13 C12 H12B 109.1 . .
N2 C13 C12 111.9(3) . .
N2 C13 H13A 109.2 . .
N2 C13 H13B 109.2 . .
C12 C13 H13A 109.2 . .
C12 C13 H13B 109.2 . .
H13A C13 H13B 107.9 . .
O3 C14 N2 122.8(3) . .
O3 C14 C2 119.9(3) . 2_676
N2 C14 C2 117.2(3) . 2_676
C1S N1S C5S 111.6(3) . .
C1S N1S C9S 107.0(3) . .
C1S N1S C13S 110.7(3) . .
C9S N1S C5S 110.5(3) . .
C13S N1S C5S 105.8(3) . .
C13S N1S C9S 111.4(3) . .
N1S C1S H1SA 108.1 . .
N1S C1S H1SB 108.1 . .
N1S C1S C2S 116.6(3) . .
H1SA C1S H1SB 107.3 . .
C2S C1S H1SA 108.1 . .
C2S C1S H1SB 108.1 . .
C1S C2S H2SA 109.2 . .
C1S C2S H2SB 109.2 . .
H2SA C2S H2SB 107.9 . .
C3S C2S C1S 112.0(4) . .
C3S C2S H2SA 109.2 . .
C3S C2S H2SB 109.2 . .
C2S C3S H3SA 107.1 . .
C2S C3S H3SB 107.1 . .
C2S C3S C4SA 121.0(5) . .
C2S C3S C4SB 87.3(7) . .
H3SA C3S H3SB 106.8 . .
C4SA C3S H3SA 107.1 . .
C4SA C3S H3SB 107.1 . .
C4SA C3S C4SB 39.3(6) . .
C4SB C3S H3SA 141.8 . .
C4SB C3S H3SB 102.1 . .
C3S C4SA H4SA 109.5 . .
C3S C4SA H4SB 109.5 . .
C3S C4SA H4SC 109.5 . .
C3S C4SB H4SD 109.5 . .
C3S C4SB H4SE 109.5 . .
C3S C4SB H4SF 109.5 . .
H4SD C4SB H4SE 109.5 . .
H4SD C4SB H4SF 109.5 . .
H4SE C4SB H4SF 109.5 . .
N1S C5S H5SA 108.3 . .
N1S C5S H5SB 108.3 . .
H5SA C5S H5SB 107.4 . .
C6S C5S N1S 115.8(3) . .
C6S C5S H5SA 108.3 . .
C6S C5S H5SB 108.3 . .
C5S C6S H6SA 109.4 . .
C5S C6S H6SB 109.4 . .
C5S C6S C7S 111.1(4) . .
H6SA C6S H6SB 108.0 . .
C7S C6S H6SA 109.4 . .
C7S C6S H6SB 109.4 . .
C6S C7S H7SA 108.8 . .
C6S C7S H7SB 108.8 . .
H7SA C7S H7SB 107.7 . .
C8S C7S C6S 113.6(4) . .
C8S C7S H7SA 108.8 . .
C8S C7S H7SB 108.8 . .
C7S C8S H8SA 109.5 . .
C7S C8S H8SB 109.5 . .
C7S C8S H8SC 109.5 . .
H8SA C8S H8SB 109.5 . .
H8SA C8S H8SC 109.5 . .
H8SB C8S H8SC 109.5 . .
N1S C9S H9SA 108.3 . .
N1S C9S H9SB 108.3 . .
H9SA C9S H9SB 107.4 . .
C10S C9S N1S 115.9(3) . .
C10S C9S H9SA 108.3 . .
C10S C9S H9SB 108.3 . .
C9S C10S H10D 109.2 . .
C9S C10S H10E 109.2 . .
C9S C10S C11S 112.1(3) . .
H10D C10S H10E 107.9 . .
C11S C10S H10D 109.2 . .
C11S C10S H10E 109.2 . .
C10S C11S H11A 108.8 . .
C10S C11S H11B 108.8 . .
H11A C11S H11B 107.7 . .
C12S C11S C10S 113.7(3) . .
C12S C11S H11A 108.8 . .
C12S C11S H11B 108.8 . .
C11S C12S H12C 109.5 . .
C11S C12S H12D 109.5 . .
C11S C12S H12E 109.5 . .
H12C C12S H12D 109.5 . .
H12C C12S H12E 109.5 . .
H12D C12S H12E 109.5 . .
N1S C13S H13C 108.5 . .
N1S C13S H13D 108.5 . .
N1S C13S C14S 115.2(3) . .
H13C C13S H13D 107.5 . .
C14S C13S H13C 108.5 . .
C14S C13S H13D 108.5 . .
C13S C14S H14A 109.3 . .
C13S C14S H14B 109.3 . .
C13S C14S C15S 111.4(3) . .
H14A C14S H14B 108.0 . .
C15S C14S H14A 109.3 . .
C15S C14S H14B 109.3 . .
C14S C15S H15A 109.2 . .
C14S C15S H15B 109.2 . .
H15A C15S H15B 107.9 . .
C16S C15S C14S 112.2(3) . .
C16S C15S H15A 109.2 . .
C16S C15S H15B 109.2 . .
C15S C16S H16A 109.5 . .
C15S C16S H16B 109.5 . .
C15S C16S H16C 109.5 . .
H16A C16S H16B 109.5 . .
H16A C16S H16C 109.5 . .
H16B C16S H16C 109.5 . .
H1WA O1W H1WB 109(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 Cu1 2.5575(19) 2_676
Cu1 O1 1.817(3) .
Cu1 O1 1.788(3) 2_676
Cu1 N1 1.956(3) .
Cu1 N2 1.928(3) .
O1 Cu1 1.789(3) 2_676
O1 C1 1.325(4) .
O2 C11 1.236(4) .
O3 C14 1.244(4) .
N1 C11 1.340(5) .
N1 C12 1.440(5) .
N2 C13 1.442(5) .
N2 C14 1.347(4) .
C1 C2 1.419(5) .
C1 C6 1.416(5) .
C2 C3 1.398(5) .
C2 C14 1.495(5) 2_676
C3 H3 0.9500 .
C3 C4 1.380(5) .
C4 C5 1.388(5) .
C4 C7 1.526(5) .
C5 H5 0.9500 .
C5 C6 1.391(5) .
C6 C11 1.511(5) .
C7 C8 1.514(6) .
C7 C9 1.539(6) .
C7 C10 1.544(5) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C12 C13 1.483(5) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C2 1.495(5) 2_676
N1S C1S 1.513(5) .
N1S C5S 1.528(5) .
N1S C9S 1.524(5) .
N1S C13S 1.515(5) .
C1S H1SA 0.9900 .
C1S H1SB 0.9900 .
C1S C2S 1.531(6) .
C2S H2SA 0.9900 .
C2S H2SB 0.9900 .
C2S C3S 1.507(7) .
C3S H3SA 0.9900 .
C3S H3SB 0.9900 .
C3S C4SA 1.521(7) .
C3S C4SB 1.740(19) .
C4SA H4SA 0.9800 .
C4SA H4SB 0.9800 .
C4SA H4SC 0.9800 .
C4SB H4SD 0.9800 .
C4SB H4SE 0.9800 .
C4SB H4SF 0.9800 .
C5S H5SA 0.9900 .
C5S H5SB 0.9900 .
C5S C6S 1.501(5) .
C6S H6SA 0.9900 .
C6S H6SB 0.9900 .
C6S C7S 1.523(6) .
C7S H7SA 0.9900 .
C7S H7SB 0.9900 .
C7S C8S 1.510(6) .
C8S H8SA 0.9800 .
C8S H8SB 0.9800 .
C8S H8SC 0.9800 .
C9S H9SA 0.9900 .
C9S H9SB 0.9900 .
C9S C10S 1.502(5) .
C10S H10D 0.9900 .
C10S H10E 0.9900 .
C10S C11S 1.528(5) .
C11S H11A 0.9900 .
C11S H11B 0.9900 .
C11S C12S 1.519(5) .
C12S H12C 0.9800 .
C12S H12D 0.9800 .
C12S H12E 0.9800 .
C13S H13C 0.9900 .
C13S H13D 0.9900 .
C13S C14S 1.525(5) .
C14S H14A 0.9900 .
C14S H14B 0.9900 .
C14S C15S 1.533(6) .
C15S H15A 0.9900 .
C15S H15B 0.9900 .
C15S C16S 1.502(6) .
C16S H16A 0.9800 .
C16S H16B 0.9800 .
C16S H16C 0.9800 .
O1W H1WA 0.869(11) .
O1W H1WB 0.869(11) .
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
O1W H1WA O3 0.869(11) 2.12(6) 2.935(11) 157(14) 2_566
O1W H1WB O2 0.869(11) 1.80(9) 2.567(11) 146(14) .
