#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:14:08 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179915 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/10/7021057.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_7021057
loop_
_publ_author_name
'Domínguez-Martín, Alicia'
'Choquesillo-Lazarte, Duane'
'Dobado, Jose A.'
'Vidal, Isaac'
'Lezama, Luis'
'González-Pérez, Josefa María'
'Castiñeiras, Alfonso'
'Niclós-Gutiérrez, Juan'
_publ_section_title
;
 From 7-azaindole to adenine: molecular recognition aspects on
 mixed-ligand Cu(ii) complexes with deaza-adenine ligands.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6119
_journal_page_last               6130
_journal_paper_doi               10.1039/c2dt32191b
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C36 H32 Cu2 F2 N6 O8, 2(H2 O)'
_chemical_formula_sum            'C36 H36 Cu2 F2 N6 O10'
_chemical_formula_weight         877.79
_chemical_name_systematic
;
?
;
_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                 111.42(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   37.308(8)
_cell_length_b                   8.0550(16)
_cell_length_c                   25.933(5)
_cell_measurement_temperature    100(2)
_cell_volume                     7255(3)
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_collection       'MxCube (ESRF, 2006)'
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9.6
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Single-axis HUBER diffractometer'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_detector       'ADSC Q210r CCD (binned mode)'
_diffrn_radiation_monochromator  'Si 111'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.7380
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0418
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            7667
_diffrn_reflns_theta_full        28.14
_diffrn_reflns_theta_max         28.14
_diffrn_reflns_theta_min         2.43
_diffrn_source                   synchrotron
_diffrn_source_type              'ESRF-CRG BM16'
_exptl_absorpt_coefficient_mu    1.251
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3600
_refine_diff_density_max         1.057
_refine_diff_density_min         -1.306
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         7667
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0657P)²+13.6398P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1133
_refine_ls_wR_factor_ref         0.1209
_reflns_number_gt                6108
_reflns_number_total             7667
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt32191b.txt
_cod_data_source_block           C554_Comp.2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      C2/c
_cod_database_code               7021057
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'
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
Cu1 Cu 0.609909(9) 0.49700(4) 0.753185(12) 0.01535(10) Uani 1 1 d .
Cu2 Cu 0.612736(9) 0.99224(4) 0.869901(12) 0.01462(10) Uani 1 1 d .
N10 N 0.56445(6) 0.5856(3) 0.68970(8) 0.0183(5) Uani 1 1 d .
C11 C 0.54374(7) 0.6868(3) 0.71754(10) 0.0211(6) Uani 1 1 d .
H11a H 0.5262 0.6152 0.7286 0.025 Uiso 1 1 calc R
H11b H 0.5281 0.7726 0.6918 0.025 Uiso 1 1 calc R
C12 C 0.57296(7) 0.7697(3) 0.76884(10) 0.0188(5) Uani 1 1 d .
O2 O 0.50324(7) 0.8703(5) 0.03557(10) 0.0755(11) Uani 1 1 d .
O11 O 0.60622(5) 0.7034(2) 0.78902(7) 0.0197(4) Uani 1 1 d .
O12 O 0.56315(6) 0.8930(2) 0.78884(7) 0.0244(4) Uani 1 1 d .
C21 C 0.54394(8) 0.4345(3) 0.66119(11) 0.0214(6) Uani 1 1 d .
H21a H 0.5309 0.4580 0.6212 0.026 Uiso 1 1 calc R
H21b H 0.5240 0.4040 0.6763 0.026 Uiso 1 1 calc R
C22 C 0.57167(8) 0.2891(3) 0.66873(10) 0.0205(6) Uani 1 1 d .
O21 O 0.60477(5) 0.3011(2) 0.70793(7) 0.0197(4) Uani 1 1 d .
O22 O 0.56057(6) 0.1650(3) 0.63920(8) 0.0295(5) Uani 1 1 d .
C31 C 0.57571(9) 0.6971(3) 0.65174(11) 0.0243(6) Uani 1 1 d .
H31a H 0.5523 0.7268 0.6198 0.029 Uiso 1 1 calc R
H31b H 0.5866 0.8010 0.6718 0.029 Uiso 1 1 calc R
C32 C 0.60440(8) 0.6226(3) 0.63056(10) 0.0223(6) Uani 1 1 d .
C33 C 0.59279(8) 0.5498(4) 0.57825(11) 0.0232(6) Uani 1 1 d .
H33 H 0.5661 0.5421 0.5565 0.028 Uiso 1 1 calc R
C34 C 0.61958(9) 0.4884(4) 0.55748(12) 0.0270(7) Uani 1 1 d .
H34 H 0.6117 0.4377 0.5220 0.032 Uiso 1 1 calc R
C35 C 0.65790(9) 0.5034(4) 0.58994(12) 0.0312(7) Uani 1 1 d .
F35 F 0.68456(5) 0.4483(3) 0.56942(7) 0.0476(5) Uani 1 1 d .
C36 C 0.67079(9) 0.5716(5) 0.64188(12) 0.0364(8) Uani 1 1 d .
H36 H 0.6975 0.5778 0.6634 0.044 Uiso 1 1 calc R
C37 C 0.64364(9) 0.6311(4) 0.66211(11) 0.0303(7) Uani 1 1 d .
H37 H 0.6519 0.6785 0.6981 0.036 Uiso 1 1 calc R
C5 C 0.70717(8) 0.3821(3) 0.89969(10) 0.0205(5) Uani 1 1 d .
C3 C 0.73287(8) 0.3076(3) 0.87925(11) 0.0232(6) Uani 1 1 d .
H3 H 0.7559 0.2568 0.9033 0.028 Uiso 1 1 calc R
C4 C 0.72371(8) 0.3103(3) 0.82260(11) 0.0229(6) Uani 1 1 d .
H4 H 0.7414 0.2661 0.8075 0.027 Uiso 1 1 calc R
C7 C 0.68910(8) 0.3766(3) 0.78757(11) 0.0210(6) Uani 1 1 d .
H7 H 0.6835 0.3728 0.7488 0.025 Uiso 1 1 calc R
N3 N 0.66309(6) 0.4460(3) 0.80569(8) 0.0163(4) Uani 1 1 d .
C8 C 0.67306(7) 0.4516(3) 0.86089(10) 0.0161(5) Uani 1 1 d .
N9 N 0.65209(7) 0.5192(3) 0.88860(9) 0.0185(5) Uani 1 1 d .
H9 H 0.6316 0.5883 0.8758 0.022 Uiso 1 1 d R
C9 C 0.67207(9) 0.4964(3) 0.94427(11) 0.0235(6) Uani 1 1 d .
H9a H 0.6637 0.5343 0.9727 0.028 Uiso 1 1 calc R
C15 C 0.70537(9) 0.4126(4) 0.95322(11) 0.0267(6) Uani 1 1 d .
H15 H 0.7238 0.3804 0.9880 0.032 Uiso 1 1 calc R
N10A N 0.56973(6) 1.0815(3) 0.89125(9) 0.0177(5) Uani 1 1 d .
C21A C 0.54936(7) 0.9304(3) 0.89857(11) 0.0202(5) Uani 1 1 d .
H21c H 0.5278 0.9055 0.8635 0.024 Uiso 1 1 calc R
H21d H 0.5384 0.9513 0.9274 0.024 Uiso 1 1 calc R
C22A C 0.57625(8) 0.7812(3) 0.91532(10) 0.0202(5) Uani 1 1 d .
O21A O 0.60877(5) 0.7934(2) 0.90921(7) 0.0178(4) Uani 1 1 d .
O22A O 0.56543(6) 0.6543(2) 0.93219(8) 0.0289(5) Uani 1 1 d .
C11A C 0.54777(7) 1.1897(3) 0.84419(11) 0.0212(6) Uani 1 1 d .
H11c H 0.5345 1.2777 0.8571 0.025 Uiso 1 1 calc R
H11d H 0.5280 1.1234 0.8156 0.025 Uiso 1 1 calc R
C12A C 0.57509(8) 0.2687(3) 0.81919(10) 0.0206(5) Uani 1 1 d .
O12A O 0.56429(6) 0.3915(2) 0.78911(8) 0.0249(4) Uani 1 1 d .
O11A O 0.60794(5) 1.1996(2) 0.83050(7) 0.0186(4) Uani 1 1 d .
C31A C 0.58389(8) 1.1866(3) 0.94236(11) 0.0226(6) Uani 1 1 d .
H31c H 0.5615 1.2265 0.9506 0.027 Uiso 1 1 calc R
H31d H 0.5972 1.2851 0.9350 0.027 Uiso 1 1 calc R
C32A C 0.61103(8) 1.0979(3) 0.99257(11) 0.0210(6) Uani 1 1 d .
C37A C 0.65018(8) 1.0858(4) 1.00205(12) 0.0261(6) Uani 1 1 d .
H37A H 0.6599 1.1338 0.9763 0.031 Uiso 1 1 calc R
C36A C 0.67515(9) 1.0051(4) 1.04819(13) 0.0281(7) Uani 1 1 d .
H36A H 0.7018 0.9961 1.0545 0.034 Uiso 1 1 calc R
C35A C 0.66002(8) 0.9378(4) 1.08483(11) 0.0278(6) Uani 1 1 d .
F35A F 0.68469(5) 0.8615(3) 1.13113(7) 0.0407(5) Uani 1 1 d .
C34A C 0.62191(8) 0.9468(4) 1.07740(11) 0.0253(6) Uani 1 1 d .
H34A H 0.6126 0.8990 1.1036 0.030 Uiso 1 1 calc R
C33A C 0.59722(8) 1.0273(4) 1.03079(11) 0.0224(6) Uani 1 1 d .
H33A H 0.5706 1.0345 1.0248 0.027 Uiso 1 1 calc R
C5A C 0.70613(8) 0.8929(3) 0.81578(11) 0.0213(6) Uani 1 1 d .
C6A C 0.73370(8) 0.8194(4) 0.86158(12) 0.0259(6) Uani 1 1 d .
H6A H 0.7568 0.7758 0.8595 0.031 Uiso 1 1 calc R
O1 O 0.50524(8) 0.3771(5) 0.46847(10) 0.0719(10) Uani 1 1 d .
C1A C 0.72666(8) 0.8114(4) 0.91007(12) 0.0260(6) Uani 1 1 d .
H1A H 0.7454 0.7650 0.9424 0.031 Uiso 1 1 calc R
C2A C 0.69217(7) 0.8709(3) 0.91191(11) 0.0206(5) Uani 1 1 d .
H2A H 0.6879 0.8614 0.9457 0.025 Uiso 1 1 calc R
N3A N 0.66449(6) 0.9414(3) 0.86838(8) 0.0153(4) Uani 1 1 d .
C4A C 0.67242(7) 0.9546(3) 0.82200(10) 0.0161(5) Uani 1 1 d .
N9A N 0.64966(7) 1.0241(3) 0.77364(9) 0.0191(5) Uani 1 1 d .
H9Aa H 0.6285 1.0885 0.7693 0.023 Uiso 1 1 d R
C8A C 0.66840(9) 1.0107(3) 0.73645(12) 0.0249(6) Uani 1 1 d .
H8A H 0.6588 1.0521 0.6996 0.030 Uiso 1 1 calc R
C7A C 0.70233(9) 0.9307(4) 0.76002(12) 0.0278(6) Uani 1 1 d .
H7A H 0.7202 0.9045 0.7429 0.033 Uiso 1 1 calc 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'
F F 0.0171 0.0103 '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
N10 Cu1 O12A 86.40(8) . .
O11 Cu1 N10 84.35(8) . .
O11 Cu1 O21 169.87(7) . .
O11 Cu1 N3 94.40(8) . .
O11 Cu1 O12A 86.10(7) . .
O21 Cu1 N10 85.76(8) . .
O21 Cu1 N3 95.70(8) . .
O21 Cu1 O12A 91.14(7) . .
N3 Cu1 N10 163.91(9) . .
N3 Cu1 O12A 109.56(8) . .
N10A Cu2 O12 85.53(8) . .
O21A Cu2 O12 90.17(7) . .
O21A Cu2 N10A 85.90(8) . .
O21A Cu2 N3A 95.85(8) . .
O11A Cu2 O12 86.06(7) . .
O11A Cu2 N10A 84.69(8) . .
O11A Cu2 O21A 170.11(7) . .
O11A Cu2 N3A 94.04(8) . .
N3A Cu2 O12 111.18(8) . .
N3A Cu2 N10A 163.15(9) . .
C11 N10 Cu1 103.31(15) . .
C11 N10 C21 115.4(2) . .
C11 N10 C31 108.1(2) . .
C21 N10 Cu1 104.09(16) . .
C21 N10 C31 112.4(2) . .
C31 N10 Cu1 113.21(17) . .
N10 C11 H11a 109.8 . .
N10 C11 H11b 109.8 . .
N10 C11 C12 109.3(2) . .
H11a C11 H11b 108.3 . .
C12 C11 H11a 109.8 . .
C12 C11 H11b 109.8 . .
C4 C11 H7 118.3 . .
N3 C11 C4 123.3(2) . .
N3 C11 H7 118.3 . .
O11 C12 C11 116.8(2) . .
O12 C12 C11 119.3(2) . .
O12 C12 O11 123.9(2) . .
C32 C12 H33 119.5 . .
C34 C12 C32 121.1(3) . .
C34 C12 H33 119.5 . .
C12 O11 Cu1 113.12(16) . .
C12 O12 Cu2 112.80(16) . .
N10 C21 H21a 109.4 . .
N10 C21 H21b 109.4 . .
N10 C21 C22 111.3(2) . .
H21a C21 H21b 108.0 . .
C22 C21 H21a 109.4 . .
C22 C21 H21b 109.4 . .
C5 C21 H3 121.2 . .
C4 C21 C5 117.5(2) . .
C4 C21 H3 121.2 . .
O21 C22 C21 117.0(2) . .
O22 C22 C21 118.9(2) . .
O22 C22 O21 124.0(3) . .
C5 C22 H15 126.8 . .
C9 C22 C5 106.4(2) . .
C9 C22 H15 126.8 . .
C22 O21 Cu1 113.26(16) . .
N10 C31 H31a 108.7 . .
N10 C31 H31b 108.7 . .
H31a C31 H31b 107.6 . .
C32 C31 N10 114.2(2) . .
C32 C31 H31a 108.7 . .
C32 C31 H31b 108.7 . .
C12 C32 C31 121.1(3) . .
C12 C32 C37 118.6(3) . .
C37 C32 C31 120.2(2) . .
C12 C34 H34 121.1 . .
C35 C34 C12 117.8(3) . .
C35 C34 H34 121.1 . .
F35 C35 C34 118.5(3) . .
F35 C35 C36 118.1(3) . .
C36 C35 C34 123.5(3) . .
C35 C36 H36 121.0 . .
C35 C36 C37 117.9(3) . .
C37 C36 H36 121.0 . .
C32 C37 H37 119.4 . .
C36 C37 C32 121.1(3) . .
C36 C37 H37 119.4 . .
C21 C5 C22 136.5(3) . .
C21 C5 C8 117.7(2) . .
C8 C5 C22 105.8(2) . .
C11 C4 H4 119.6 . .
C21 C4 C11 120.8(2) . .
C21 C4 H4 119.6 . .
C11 N3 Cu1 120.76(17) . .
C8 N3 Cu1 122.67(17) . .
C8 N3 C11 115.6(2) . .
N3 C8 C5 124.8(2) . .
N3 C8 N9 126.2(2) . .
N9 C8 C5 108.9(2) . .
C8 N9 H9 128.9 . .
C8 N9 C9 107.9(2) . .
C9 N9 H9 121.9 . .
C22 C9 N9 111.0(3) . .
C22 C9 H9a 124.5 . .
N9 C9 H9a 124.5 . .
C21A N10A Cu2 103.86(16) . .
C21A N10A C31A 112.5(2) . .
C11A N10A Cu2 103.93(15) . .
C11A N10A C21A 115.7(2) . .
C11A N10A C31A 107.9(2) . .
C31A N10A Cu2 112.76(16) . .
N10A C21A H21c 109.3 . .
N10A C21A H21d 109.3 . .
N10A C21A C22A 111.7(2) . .
H21c C21A H21d 108.0 . .
C22A C21A H21c 109.3 . .
C22A C21A H21d 109.3 . .
O21A C22A C21A 117.2(2) . .
O22A C22A C21A 119.1(2) . .
O22A C22A O21A 123.6(3) . .
C22A O21A Cu2 112.77(16) . .
N10A C11A H11c 109.7 . .
N10A C11A H11d 109.7 . .
N10A C11A C12A 109.9(2) . 1_565
H11c C11A H11d 108.2 . .
C12A C11A H11c 109.7 1_565 .
C12A C11A H11d 109.7 1_565 .
O12A C12A C11A 119.1(2) . 1_545
O12A C12A O11A 124.0(2) . 1_545
O11A C12A C11A 116.9(2) 1_545 1_545
C12A O12A Cu1 114.81(17) . .
C12A O11A Cu2 113.16(16) 1_565 .
N10A C31A H31c 108.8 . .
N10A C31A H31d 108.8 . .
N10A C31A C32A 113.9(2) . .
H31c C31A H31d 107.7 . .
C32A C31A H31c 108.8 . .
C32A C31A H31d 108.8 . .
C37A C32A C31A 121.1(2) . .
C37A C32A C33A 118.8(3) . .
C33A C32A C31A 120.1(2) . .
C32A C37A H37A 119.4 . .
C36A C37A C32A 121.2(3) . .
C36A C37A H37A 119.4 . .
C37A C36A H36A 121.1 . .
C35A C36A C37A 117.7(3) . .
C35A C36A H36A 121.1 . .
F35A C35A C36A 117.9(3) . .
F35A C35A C34A 118.8(3) . .
C34A C35A C36A 123.3(3) . .
C35A C34A H34A 120.8 . .
C35A C34A C33A 118.3(3) . .
C33A C34A H34A 120.8 . .
C32A C33A H33A 119.6 . .
C34A C33A C32A 120.7(3) . .
C34A C33A H33A 119.6 . .
C6A C5A C4A 117.6(2) . .
C6A C5A C7A 136.3(3) . .
C4A C5A C7A 106.0(2) . .
C5A C6A H6A 120.9 . .
C1A C6A C5A 118.2(2) . .
C1A C6A H6A 120.9 . .
C6A C1A H1A 119.9 . .
C6A C1A C2A 120.2(3) . .
C2A C1A H1A 119.9 . .
C1A C2A H2A 118.2 . .
N3A C2A C1A 123.6(2) . .
N3A C2A H2A 118.2 . .
C2A N3A Cu2 121.55(17) . .
C4A N3A Cu2 122.31(17) . .
C4A N3A C2A 115.6(2) . .
N3A C4A C5A 124.7(2) . .
N3A C4A N9A 126.4(2) . .
N9A C4A C5A 108.8(2) . .
C4A N9A H9Aa 124.7 . .
C4A N9A C8A 107.9(2) . .
C8A N9A H9Aa 126.0 . .
N9A C8A H8A 124.8 . .
C7A C8A N9A 110.4(3) . .
C7A C8A H8A 124.8 . .
C5A C7A H7A 126.6 . .
C8A C7A C5A 106.8(2) . .
C8A C7A H7A 126.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N10 2.014(2) .
Cu1 O11 1.9338(19) .
Cu1 O21 1.9342(18) .
Cu1 N3 1.997(2) .
Cu1 O12A 2.376(2) .
Cu2 O12 2.375(2) .
Cu2 N10A 2.011(2) .
Cu2 O21A 1.9327(18) .
Cu2 O11A 1.9323(18) .
Cu2 N3A 1.988(2) .
N10 C11 1.480(3) .
N10 C21 1.484(3) .
N10 C31 1.502(3) .
C11 H11a 0.9900 .
C11 H11b 0.9900 .
C11 C12 1.531(4) .
C11 H7 0.9500 .
C11 N3 1.345(3) .
C12 O11 1.275(3) .
C12 O12 1.236(3) .
C12 H33 0.9500 .
C12 C34 1.388(4) .
C21 H21a 0.9900 .
C21 H21b 0.9900 .
C21 C22 1.527(4) .
C21 H3 0.9500 .
C21 C4 1.382(4) .
C22 O21 1.285(3) .
C22 O22 1.235(3) .
C22 H15 0.9500 .
C31 H31a 0.9900 .
C31 H31b 0.9900 .
C31 C32 1.496(4) .
C32 C12 1.393(4) .
C32 C37 1.394(4) .
C34 H34 0.9500 .
C34 C35 1.374(4) .
C35 F35 1.362(4) .
C35 C36 1.369(4) .
C36 H36 0.9500 .
C36 C37 1.386(5) .
C37 H37 0.9500 .
C5 C21 1.390(4) .
C5 C22 1.435(4) .
C5 C8 1.417(4) .
C4 C11 1.386(4) .
C4 H4 0.9500 .
N3 C8 1.342(3) .
C8 N9 1.355(3) .
N9 H9 0.9056 .
N9 C9 1.374(3) .
C9 C22 1.358(4) .
C9 H9a 0.9500 .
N10A C21A 1.483(3) .
N10A C11A 1.480(3) .
N10A C31A 1.497(3) .
C21A H21c 0.9900 .
C21A H21d 0.9900 .
C21A C22A 1.524(4) .
C22A O21A 1.283(3) .
C22A O22A 1.236(3) .
C11A H11c 0.9900 .
C11A H11d 0.9900 .
C11A C12A 1.532(4) 1_565
C12A C11A 1.532(4) 1_545
C12A O12A 1.233(3) .
C12A O11A 1.279(3) 1_545
O11A C12A 1.279(3) 1_565
C31A H31c 0.9900 .
C31A H31d 0.9900 .
C31A C32A 1.506(4) .
C32A C37A 1.393(4) .
C32A C33A 1.394(4) .
C37A H37A 0.9500 .
C37A C36A 1.381(4) .
C36A H36A 0.9500 .
C36A C35A 1.381(4) .
C35A F35A 1.364(3) .
C35A C34A 1.365(4) .
C34A H34A 0.9500 .
C34A C33A 1.384(4) .
C33A H33A 0.9500 .
C5A C6A 1.388(4) .
C5A C4A 1.415(4) .
C5A C7A 1.433(4) .
C6A H6A 0.9500 .
C6A C1A 1.377(4) .
C1A H1A 0.9500 .
C1A C2A 1.390(4) .
C2A H2A 0.9500 .
C2A N3A 1.346(3) .
N3A C4A 1.343(3) .
C4A N9A 1.352(3) .
N9A H9Aa 0.9177 .
N9A C8A 1.387(3) .
C8A H8A 0.9500 .
C8A C7A 1.351(4) .
C7A H7A 0.9500 .
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
N9 H9 O11 0.91 2.30 2.928(3) 126.7 .
N9 H9 O21A 0.91 2.18 2.900(3) 136.2 .
N9A H9Aa O21 0.92 2.28 2.933(3) 127.4 1_565
N9A H9Aa O11A 0.92 2.19 2.876(3) 130.9 .
