#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/48/2224876.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_2224876
loop_
_publ_author_name
'Wang, Zhaodong'
'Powell, Douglas R.'
'Houser, Robert P.'
_publ_section_title
;
 Bis{2-hydroxy-N-[2-(2-pyridyl)ethyl]benzamide}copper(I)
 tetrafluoridoborate
;
_journal_coeditor_code           BT5166
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m173
_journal_paper_doi               10.1107/S1600536810001364
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu (C14 H14 N2 O2)2] B F4'
_chemical_formula_moiety         'C28 H28 Cu N4 O4 +, B F4 -'
_chemical_formula_sum            'C28 H28 B Cu F4 N4 O4'
_chemical_formula_weight         634.89
_chemical_name_systematic
;
Bis{2-hydroxy-N-[2-(2-pyridyl)ethyl]benzamide}copper(I)
tetrafluoridoborate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.988(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.943(5)
_cell_length_b                   17.586(4)
_cell_length_c                   14.607(2)
_cell_measurement_reflns_used    6701
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.32
_cell_volume                     5361.2(19)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX CCD'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10344
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.51
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.886
_exptl_absorpt_correction_T_max  0.905
_exptl_absorpt_correction_T_min  0.714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(TWINABS; Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2608
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.541
_refine_diff_density_min         -0.385
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         10344
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.286
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0344
_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)+(0.0580P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0932
_refine_ls_wR_factor_ref         0.0959
_reflns_number_gt                8548
_reflns_number_total             10344
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bt5166.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2224876
_cod_database_fobs_code          2224876
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 Cu1A 0.0000 0.030574(19) 0.7500 0.01887(10) Uani d S 1 . .
N N1A 0.09032(7) 0.02912(8) 0.79796(11) 0.0148(3) Uani d . 1 . .
C C2A 0.12104(9) 0.08497(11) 0.85712(14) 0.0184(4) Uani d . 1 . .
H H2A 0.0974 0.1287 0.8637 0.022 Uiso calc R 1 . .
C C3A 0.18505(9) 0.08182(12) 0.90856(14) 0.0214(5) Uani d . 1 . .
H H3A 0.2051 0.1224 0.9498 0.026 Uiso calc R 1 . .
C C4A 0.21963(10) 0.01848(12) 0.89906(14) 0.0220(5) Uani d . 1 . .
H H4A 0.2638 0.0143 0.9344 0.026 Uiso calc R 1 . .
C C5A 0.18878(9) -0.03911(11) 0.83694(14) 0.0188(4) Uani d . 1 . .
H H5A 0.2120 -0.0828 0.8287 0.023 Uiso calc R 1 . .
C C6A 0.12434(9) -0.03273(11) 0.78714(13) 0.0155(4) Uani d . 1 . .
C C7A 0.08947(9) -0.09154(11) 0.71586(13) 0.0181(4) Uani d . 1 . .
H H7A1 0.0476 -0.1025 0.7253 0.022 Uiso calc R 1 . .
H H7A2 0.1147 -0.1392 0.7265 0.022 Uiso calc R 1 . .
C C8A 0.07893(10) -0.06360(12) 0.61306(14) 0.0223(5) Uani d . 1 . .
H H8A1 0.0594 -0.0123 0.6060 0.027 Uiso calc R 1 . .
H H8A2 0.1210 -0.0591 0.6017 0.027 Uiso calc R 1 . .
N N9A 0.03805(8) -0.11339(10) 0.54052(13) 0.0205(4) Uani d D 1 . .
H H9A 0.0537(11) -0.1414(13) 0.5197(16) 0.025 Uiso d . 1 . .
C C10A -0.02547(10) -0.11003(11) 0.51659(14) 0.0185(4) Uani d . 1 . .
O O11A -0.05148(7) -0.06621(8) 0.56110(10) 0.0255(3) Uani d . 1 . .
C C12A -0.06483(9) -0.15652(11) 0.43500(14) 0.0176(4) Uani d . 1 . .
C C13A -0.03803(10) -0.20269(11) 0.37943(14) 0.0201(4) Uani d . 1 . .
H H13A 0.0072 -0.2050 0.3944 0.024 Uiso calc R 1 . .
C C14A -0.07586(10) -0.24480(12) 0.30352(14) 0.0217(5) Uani d . 1 . .
H H14A -0.0567 -0.2753 0.2662 0.026 Uiso calc R 1 . .
C C15A -0.14213(10) -0.24242(12) 0.28176(15) 0.0255(5) Uani d . 1 . .
H H15A -0.1683 -0.2718 0.2299 0.031 Uiso calc R 1 . .
C C16A -0.16987(10) -0.19767(12) 0.33520(15) 0.0257(5) Uani d . 1 . .
H H16A -0.2152 -0.1961 0.3198 0.031 Uiso calc R 1 . .
C C17A -0.13206(10) -0.15475(11) 0.41143(14) 0.0217(5) Uani d . 1 . .
O O18A -0.16259(7) -0.11138(9) 0.46038(11) 0.0311(4) Uani d D 1 . .
H H18A -0.1339(9) -0.0881(13) 0.5010(15) 0.047 Uiso d D 1 . .
Cu Cu1B 0.5000 0.010247(19) 0.7500 0.02082(11) Uani d S 1 . .
N N1B 0.40965(8) 0.00810(9) 0.71312(11) 0.0159(3) Uani d . 1 . .
C C2B 0.37826(10) 0.06141(12) 0.74773(14) 0.0216(5) Uani d . 1 . .
H H2B 0.4020 0.1032 0.7823 0.026 Uiso calc R 1 . .
C C3B 0.31395(10) 0.05821(12) 0.73547(15) 0.0259(5) Uani d . 1 . .
H H3B 0.2937 0.0967 0.7614 0.031 Uiso calc R 1 . .
C C4B 0.27912(10) -0.00173(13) 0.68487(15) 0.0270(5) Uani d . 1 . .
H H4B 0.2343 -0.0050 0.6744 0.032 Uiso calc R 1 . .
C C5B 0.31055(9) -0.05727(12) 0.64944(14) 0.0223(5) Uani d . 1 . .
H H5B 0.2873 -0.0994 0.6151 0.027 Uiso calc R 1 . .
C C6B 0.37568(9) -0.05145(11) 0.66406(13) 0.0167(4) Uani d . 1 . .
C C7B 0.41130(9) -0.10775(11) 0.62256(14) 0.0184(4) Uani d . 1 . .
H H7B1 0.3877 -0.1566 0.6103 0.022 Uiso calc R 1 . .
H H7B2 0.4542 -0.1172 0.6691 0.022 Uiso calc R 1 . .
C C8B 0.41838(10) -0.07684(11) 0.52831(14) 0.0206(5) Uani d . 1 . .
H H8B1 0.3757 -0.0758 0.4790 0.025 Uiso calc R 1 . .
H H8B2 0.4343 -0.0239 0.5387 0.025 Uiso calc R 1 . .
N N9B 0.46169(8) -0.12145(9) 0.49240(12) 0.0193(4) Uani d D 1 . .
H H9B 0.4468(10) -0.1543(10) 0.4524(12) 0.023 Uiso d D 1 . .
C C10B 0.52477(9) -0.11100(10) 0.52525(14) 0.0175(4) Uani d . 1 . .
O O11B 0.54836(7) -0.06623(8) 0.59362(10) 0.0230(3) Uani d . 1 . .
C C12B 0.56650(9) -0.15131(10) 0.47788(14) 0.0174(4) Uani d . 1 . .
C C13B 0.54194(10) -0.19890(11) 0.39787(14) 0.0198(4) Uani d . 1 . .
H H13B 0.4970 -0.2065 0.3730 0.024 Uiso calc R 1 . .
C C14B 0.58145(11) -0.23465(11) 0.35483(15) 0.0233(5) Uani d . 1 . .
H H14B 0.5639 -0.2666 0.3007 0.028 Uiso calc R 1 . .
C C15B 0.64757(11) -0.22376(12) 0.39108(16) 0.0259(5) Uani d . 1 . .
H H15B 0.6751 -0.2488 0.3617 0.031 Uiso calc R 1 . .
C C16B 0.67318(10) -0.17715(12) 0.46890(15) 0.0253(5) Uani d . 1 . .
H H16B 0.7182 -0.1695 0.4926 0.030 Uiso calc R 1 . .
C C17B 0.63318(10) -0.14095(11) 0.51318(14) 0.0206(4) Uani d . 1 . .
O O18B 0.66125(7) -0.09581(9) 0.58966(11) 0.0270(3) Uani d D 1 . .
H H18B 0.6323(8) -0.0777(13) 0.6054(16) 0.032 Uiso d D 1 . .
B B1 0.16533(11) 0.24811(14) 0.09405(19) 0.0238(5) Uani d . 1 . .
F F1 0.12698(6) 0.22361(6) 0.00247(9) 0.0272(3) Uani d . 1 . .
F F2 0.12345(6) 0.27278(6) 0.14410(8) 0.0265(3) Uani d . 1 . .
F F3 0.20174(6) 0.18853(8) 0.14239(10) 0.0391(3) Uani d . 1 . .
F F4 0.20245(6) 0.30833(8) 0.08330(10) 0.0416(4) Uani d . 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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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
N1A Cu1A N1A . 2_556 178.45(9) y
C2A N1A C6A . . 118.45(17) ?
C2A N1A Cu1A . . 119.31(13) ?
C6A N1A Cu1A . . 121.37(13) ?
N1A C2A C3A . . 123.17(18) ?
N1A C2A H2A . . 118.4 ?
C3A C2A H2A . . 118.4 ?
C2A C3A C4A . . 118.61(19) ?
C2A C3A H3A . . 120.7 ?
C4A C3A H3A . . 120.7 ?
C3A C4A C5A . . 118.86(19) ?
C3A C4A H4A . . 120.6 ?
C5A C4A H4A . . 120.6 ?
C6A C5A C4A . . 119.89(19) ?
C6A C5A H5A . . 120.1 ?
C4A C5A H5A . . 120.1 ?
N1A C6A C5A . . 121.00(18) ?
N1A C6A C7A . . 116.95(17) ?
C5A C6A C7A . . 122.00(17) ?
C6A C7A C8A . . 110.51(16) ?
C6A C7A H7A1 . . 109.5 ?
C8A C7A H7A1 . . 109.5 ?
C6A C7A H7A2 . . 109.5 ?
C8A C7A H7A2 . . 109.5 ?
H7A1 C7A H7A2 . . 108.1 ?
N9A C8A C7A . . 113.27(17) ?
N9A C8A H8A1 . . 108.9 ?
C7A C8A H8A1 . . 108.9 ?
N9A C8A H8A2 . . 108.9 ?
C7A C8A H8A2 . . 108.9 ?
H8A1 C8A H8A2 . . 107.7 ?
C10A N9A C8A . . 121.77(18) ?
C10A N9A H9A . . 121.2(19) ?
C8A N9A H9A . . 117.0(19) ?
O11A C10A N9A . . 119.95(18) ?
O11A C10A C12A . . 120.69(18) ?
N9A C10A C12A . . 119.33(18) ?
C13A C12A C17A . . 117.85(18) ?
C13A C12A C10A . . 122.77(18) ?
C17A C12A C10A . . 119.37(17) ?
C14A C13A C12A . . 121.46(19) ?
C14A C13A H13A . . 119.3 ?
C12A C13A H13A . . 119.3 ?
C13A C14A C15A . . 119.71(19) ?
C13A C14A H14A . . 120.1 ?
C15A C14A H14A . . 120.1 ?
C16A C15A C14A . . 120.2(2) ?
C16A C15A H15A . . 119.9 ?
C14A C15A H15A . . 119.9 ?
C15A C16A C17A . . 120.4(2) ?
C15A C16A H16A . . 119.8 ?
C17A C16A H16A . . 119.8 ?
O18A C17A C16A . . 117.29(19) ?
O18A C17A C12A . . 122.33(18) ?
C16A C17A C12A . . 120.38(19) ?
C17A O18A H18A . . 105.4(18) ?
N1B Cu1B N1B . 2_656 177.71(9) y
C2B N1B C6B . . 118.27(17) ?
C2B N1B Cu1B . . 119.44(14) ?
C6B N1B Cu1B . . 121.61(13) ?
N1B C2B C3B . . 123.2(2) ?
N1B C2B H2B . . 118.4 ?
C3B C2B H2B . . 118.4 ?
C2B C3B C4B . . 118.8(2) ?
C2B C3B H3B . . 120.6 ?
C4B C3B H3B . . 120.6 ?
C3B C4B C5B . . 118.9(2) ?
C3B C4B H4B . . 120.6 ?
C5B C4B H4B . . 120.6 ?
C6B C5B C4B . . 120.0(2) ?
C6B C5B H5B . . 120.0 ?
C4B C5B H5B . . 120.0 ?
N1B C6B C5B . . 120.84(18) ?
N1B C6B C7B . . 116.97(17) ?
C5B C6B C7B . . 122.11(18) ?
C6B C7B C8B . . 109.81(16) ?
C6B C7B H7B1 . . 109.7 ?
C8B C7B H7B1 . . 109.7 ?
C6B C7B H7B2 . . 109.7 ?
C8B C7B H7B2 . . 109.7 ?
H7B1 C7B H7B2 . . 108.2 ?
N9B C8B C7B . . 113.13(16) ?
N9B C8B H8B1 . . 109.0 ?
C7B C8B H8B1 . . 109.0 ?
N9B C8B H8B2 . . 109.0 ?
C7B C8B H8B2 . . 109.0 ?
H8B1 C8B H8B2 . . 107.8 ?
C10B N9B C8B . . 121.34(17) ?
C10B N9B H9B . . 119.9(15) ?
C8B N9B H9B . . 118.7(15) ?
O11B C10B N9B . . 120.18(19) ?
O11B C10B C12B . . 120.59(18) ?
N9B C10B C12B . . 119.21(17) ?
C13B C12B C17B . . 118.15(18) ?
C13B C12B C10B . . 122.59(18) ?
C17B C12B C10B . . 119.25(18) ?
C14B C13B C12B . . 121.41(19) ?
C14B C13B H13B . . 119.3 ?
C12B C13B H13B . . 119.3 ?
C13B C14B C15B . . 119.59(19) ?
C13B C14B H14B . . 120.2 ?
C15B C14B H14B . . 120.2 ?
C16B C15B C14B . . 120.5(2) ?
C16B C15B H15B . . 119.7 ?
C14B C15B H15B . . 119.7 ?
C15B C16B C17B . . 120.1(2) ?
C15B C16B H16B . . 120.0 ?
C17B C16B H16B . . 120.0 ?
O18B C17B C16B . . 117.34(18) ?
O18B C17B C12B . . 122.40(18) ?
C16B C17B C12B . . 120.26(19) ?
C17B O18B H18B . . 105.6(17) ?
F3 B1 F4 . . 112.05(19) ?
F3 B1 F2 . . 109.72(19) ?
F4 B1 F2 . . 109.07(18) ?
F3 B1 F1 . . 109.67(19) ?
F4 B1 F1 . . 109.17(19) ?
F2 B1 F1 . . 107.02(17) ?
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
Cu1A N1A . 1.8872(16) y
Cu1A N1A 2_556 1.8872(16) ?
N1A C2A . 1.344(2) ?
N1A C6A . 1.356(2) ?
C2A C3A . 1.374(3) ?
C2A H2A . 0.9500 ?
C3A C4A . 1.379(3) ?
C3A H3A . 0.9500 ?
C4A C5A . 1.389(3) ?
C4A H4A . 0.9500 ?
C5A C6A . 1.381(3) ?
C5A H5A . 0.9500 ?
C6A C7A . 1.499(3) ?
C7A C8A . 1.528(3) ?
C7A H7A1 . 0.9900 ?
C7A H7A2 . 0.9900 ?
C8A N9A . 1.452(2) ?
C8A H8A1 . 0.9900 ?
C8A H8A2 . 0.9900 ?
N9A C10A . 1.330(3) ?
N9A H9A . 0.72(2) ?
C10A O11A . 1.254(2) ?
C10A C12A . 1.483(3) ?
C12A C13A . 1.399(3) ?
C12A C17A . 1.408(3) ?
C13A C14A . 1.378(3) ?
C13A H13A . 0.9500 ?
C14A C15A . 1.390(3) ?
C14A H14A . 0.9500 ?
C15A C16A . 1.376(3) ?
C15A H15A . 0.9500 ?
C16A C17A . 1.388(3) ?
C16A H16A . 0.9500 ?
C17A O18A . 1.356(2) ?
O18A H18A . 0.829(12) ?
Cu1B N1B . 1.8874(17) y
Cu1B N1B 2_656 1.8874(17) ?
N1B C2B . 1.350(2) ?
N1B C6B . 1.355(2) ?
C2B C3B . 1.368(3) ?
C2B H2B . 0.9500 ?
C3B C4B . 1.376(3) ?
C3B H3B . 0.9500 ?
C4B C5B . 1.385(3) ?
C4B H4B . 0.9500 ?
C5B C6B . 1.382(3) ?
C5B H5B . 0.9500 ?
C6B C7B . 1.500(3) ?
C7B C8B . 1.532(3) ?
C7B H7B1 . 0.9900 ?
C7B H7B2 . 0.9900 ?
C8B N9B . 1.450(2) ?
C8B H8B1 . 0.9900 ?
C8B H8B2 . 0.9900 ?
N9B C10B . 1.330(3) ?
N9B H9B . 0.815(11) ?
C10B O11B . 1.251(2) ?
C10B C12B . 1.487(3) ?
C12B C13B . 1.403(3) ?
C12B C17B . 1.405(3) ?
C13B C14B . 1.371(3) ?
C13B H13B . 0.9500 ?
C14B C15B . 1.396(3) ?
C14B H14B . 0.9500 ?
C15B C16B . 1.373(3) ?
C15B H15B . 0.9500 ?
C16B C17B . 1.395(3) ?
C16B H16B . 0.9500 ?
C17B O18B . 1.354(2) ?
O18B H18B . 0.805(11) ?
B1 F3 . 1.373(3) ?
B1 F4 . 1.374(3) ?
B1 F2 . 1.408(3) ?
B1 F1 . 1.410(3) ?
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
N9A H9A F1 6_556 0.72(2) 2.23(2) 2.923(2) 161(2)
O18A H18A O11A . 0.829(12) 1.791(16) 2.554(2) 152(3)
N9B H9B F2 4_545 0.815(11) 2.160(13) 2.937(2) 159(2)
O18B H18B O11B . 0.805(11) 1.807(15) 2.549(2) 153(2)
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
C6A N1A C2A C3A . . . . -1.2(3) ?
Cu1A N1A C2A C3A . . . . 168.21(15) ?
N1A C2A C3A C4A . . . . 0.1(3) ?
C2A C3A C4A C5A . . . . 0.9(3) ?
C3A C4A C5A C6A . . . . -1.0(3) ?
C2A N1A C6A C5A . . . . 1.2(3) ?
Cu1A N1A C6A C5A . . . . -168.01(14) ?
C2A N1A C6A C7A . . . . -176.21(17) ?
Cu1A N1A C6A C7A . . . . 14.6(2) ?
C4A C5A C6A N1A . . . . -0.1(3) ?
C4A C5A C6A C7A . . . . 177.15(18) ?
N1A C6A C7A C8A . . . . 74.4(2) ?
C5A C6A C7A C8A . . . . -102.9(2) ?
C6A C7A C8A N9A . . . . -172.26(17) ?
C7A C8A N9A C10A . . . . 82.1(2) ?
C8A N9A C10A O11A . . . . -4.3(3) ?
C8A N9A C10A C12A . . . . 173.60(17) ?
O11A C10A C12A C13A . . . . 175.99(18) ?
N9A C10A C12A C13A . . . . -1.9(3) ?
O11A C10A C12A C17A . . . . -4.0(3) ?
N9A C10A C12A C17A . . . . 178.11(18) ?
C17A C12A C13A C14A . . . . 0.5(3) ?
C10A C12A C13A C14A . . . . -179.47(19) ?
C12A C13A C14A C15A . . . . -0.7(3) ?
C13A C14A C15A C16A . . . . 0.6(3) ?
C14A C15A C16A C17A . . . . -0.2(3) ?
C15A C16A C17A O18A . . . . 179.36(19) ?
C15A C16A C17A C12A . . . . 0.0(3) ?
C13A C12A C17A O18A . . . . -179.44(18) ?
C10A C12A C17A O18A . . . . 0.5(3) ?
C13A C12A C17A C16A . . . . -0.1(3) ?
C10A C12A C17A C16A . . . . 179.85(18) ?
C6B N1B C2B C3B . . . . -0.1(3) ?
Cu1B N1B C2B C3B . . . . -170.83(15) ?
N1B C2B C3B C4B . . . . -0.5(3) ?
C2B C3B C4B C5B . . . . 1.0(3) ?
C3B C4B C5B C6B . . . . -0.8(3) ?
C2B N1B C6B C5B . . . . 0.3(3) ?
Cu1B N1B C6B C5B . . . . 170.80(14) ?
C2B N1B C6B C7B . . . . 177.21(16) ?
Cu1B N1B C6B C7B . . . . -12.3(2) ?
C4B C5B C6B N1B . . . . 0.2(3) ?
C4B C5B C6B C7B . . . . -176.57(18) ?
N1B C6B C7B C8B . . . . -80.1(2) ?
C5B C6B C7B C8B . . . . 96.8(2) ?
C6B C7B C8B N9B . . . . 169.84(16) ?
C7B C8B N9B C10B . . . . -82.9(2) ?
C8B N9B C10B O11B . . . . 5.6(3) ?
C8B N9B C10B C12B . . . . -172.57(16) ?
O11B C10B C12B C13B . . . . -176.59(18) ?
N9B C10B C12B C13B . . . . 1.6(3) ?
O11B C10B C12B C17B . . . . 2.5(3) ?
N9B C10B C12B C17B . . . . -179.32(18) ?
C17B C12B C13B C14B . . . . 0.1(3) ?
C10B C12B C13B C14B . . . . 179.18(18) ?
C12B C13B C14B C15B . . . . 0.0(3) ?
C13B C14B C15B C16B . . . . -0.5(3) ?
C14B C15B C16B C17B . . . . 0.8(3) ?
C15B C16B C17B O18B . . . . 179.90(18) ?
C15B C16B C17B C12B . . . . -0.7(3) ?
C13B C12B C17B O18B . . . . 179.63(18) ?
C10B C12B C17B O18B . . . . 0.5(3) ?
C13B C12B C17B C16B . . . . 0.2(3) ?
C10B C12B C17B C16B . . . . -178.91(18) ?
