#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:03:52 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179611 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/75/4507500.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_4507500
loop_
_publ_author_name
'Rodríguez-Hermida, Sabina'
'Lago, Ana B.'
'Cañadillas-Delgado, Laura'
'Carballo, Rosa'
'Vázquez-López, Ezequiel M.'
_publ_section_title
;
 Solid-State Coordinative Behavior of a New Asymmetrical Bis-hydrazone
 Ligand Containing Two Different Binding Pockets
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1193
_journal_paper_doi               10.1021/cg301628q
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C44 H40 Cu2 N8 O10'
_chemical_formula_weight         967.92
_chemical_name_systematic
;
 ?
;
_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                105.73(3)
_cell_angle_beta                 95.45(3)
_cell_angle_gamma                94.09(3)
_cell_formula_units_Z            2
_cell_length_a                   9.2330(18)
_cell_length_b                   12.419(3)
_cell_length_c                   18.880(4)
_cell_measurement_temperature    100(2)
_cell_volume                     2063.7(9)
_computing_cell_refinement       HKL2000
_computing_data_collection       HKL2000
_computing_data_reduction        HKL2000
_computing_molecular_graphics    Mercury
_computing_publication_material  Mercury
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.78900
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_av_sigmaI/netI    0.0439
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            27098
_diffrn_reflns_theta_full        30.45
_diffrn_reflns_theta_max         30.45
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    1.102
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.552
_refine_diff_density_min         -1.434
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       0.033(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         8983
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0570
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1055P)²+1.3127P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1573
_refine_ls_wR_factor_ref         0.1680
_reflns_number_gt                7516
_reflns_number_total             8983
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg301628q_si_002.cif
_cod_data_source_block           2c.2H2O
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2063.7(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4507500
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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
Cu1 Cu 0.19807(4) 0.88238(3) 1.20380(2) 0.03819(15) Uani 1 1 d .
Cu2 Cu -0.41619(4) 0.59653(3) 0.78999(2) 0.03741(15) Uani 1 1 d .
N5A N 0.1254(3) 0.7254(2) 1.17963(14) 0.0390(6) Uani 1 1 d .
N5C N -0.4579(3) 0.7506(2) 0.82015(14) 0.0377(5) Uani 1 1 d .
N5D N 0.0450(3) 1.0017(2) 1.14988(14) 0.0391(6) Uani 1 1 d .
N5B N 0.4535(3) 0.4681(2) 0.84974(14) 0.0388(6) Uani 1 1 d .
N6C N -0.5709(3) 0.7777(2) 0.77567(15) 0.0400(6) Uani 1 1 d .
N6D N 0.0774(3) 1.1042(2) 1.20394(14) 0.0395(6) Uani 1 1 d .
H6D H 0.0204 1.1586 1.2064 0.081(16) Uiso 1 1 calc R
N6A N 0.0304(3) 0.6998(2) 1.22755(14) 0.0402(6) Uani 1 1 d .
N6B N 0.4603(3) 0.3645(2) 0.79892(14) 0.0387(6) Uani 1 1 d .
H6B H 0.4059 0.3043 0.8006 0.065(13) Uiso 1 1 calc R
O3C O -0.2403(3) 0.62426(17) 0.85754(12) 0.0399(5) Uani 1 1 d .
O3A O 0.3341(3) 0.85517(18) 1.13219(12) 0.0412(5) Uani 1 1 d .
O6B O 0.6272(3) 0.44340(17) 0.74245(12) 0.0401(5) Uani 1 1 d .
O6D O 0.2785(3) 1.04069(18) 1.25051(12) 0.0405(5) Uani 1 1 d .
O6C O -0.5755(3) 0.58985(18) 0.71288(12) 0.0414(5) Uani 1 1 d .
O6A O 0.0742(3) 0.89102(18) 1.28203(12) 0.0434(5) Uani 1 1 d .
C1CD C -0.0728(4) 0.7159(3) 0.96139(17) 0.0402(7) Uani 1 1 d .
H1CD H -0.0194 0.6519 0.9530 0.048 Uiso 1 1 calc R
C1AB C 0.4410(4) 0.7604(3) 1.02838(18) 0.0435(7) Uani 1 1 d .
H1AB H 0.5030 0.8270 1.0330 0.052 Uiso 1 1 calc R
C2AB C 0.2680(4) 0.5635(3) 1.01380(17) 0.0403(7) Uani 1 1 d .
H2AB H 0.2098 0.4952 1.0094 0.048 Uiso 1 1 calc R
C2CD C -0.2176(4) 0.9077(3) 0.98533(17) 0.0389(6) Uani 1 1 d .
H2CD H -0.2654 0.9745 0.9929 0.047 Uiso 1 1 calc R
C3A C 0.3404(4) 0.7610(3) 1.08009(17) 0.0390(6) Uani 1 1 d .
C3C C -0.1976(4) 0.7153(2) 0.91207(17) 0.0385(6) Uani 1 1 d .
C3D C -0.0264(4) 0.8070(3) 1.02131(17) 0.0407(7) Uani 1 1 d .
H3D H 0.0570 0.8043 1.0541 0.049 Uiso 1 1 calc R
C3B C 0.4520(4) 0.6661(3) 0.97144(17) 0.0428(7) Uani 1 1 d .
H3B H 0.5213 0.6690 0.9377 0.051 Uiso 1 1 calc R
C4D C -0.1004(4) 0.9041(3) 1.03482(17) 0.0389(6) Uani 1 1 d .
C4A C 0.2536(4) 0.6581(3) 1.07316(17) 0.0382(6) Uani 1 1 d .
C4C C -0.2694(4) 0.8158(2) 0.92368(17) 0.0377(6) Uani 1 1 d .
C4B C 0.3626(4) 0.5658(3) 0.96223(17) 0.0386(6) Uani 1 1 d .
C5C C -0.3915(4) 0.8303(3) 0.87564(17) 0.0398(7) Uani 1 1 d .
H5C H -0.4259 0.9026 0.8849 0.048 Uiso 1 1 calc R
C5D C -0.0543(4) 1.0023(3) 1.09781(17) 0.0399(7) Uani 1 1 d .
H5D H -0.0996 1.0693 1.1003 0.048 Uiso 1 1 calc R
C5A C 0.1547(4) 0.6449(3) 1.12489(17) 0.0395(7) Uani 1 1 d .
H5A H 0.1073 0.5719 1.1186 0.047 Uiso 1 1 calc R
C5B C 0.3748(4) 0.4657(3) 0.90199(17) 0.0404(7) Uani 1 1 d .
H5B H 0.3228 0.3965 0.9014 0.049 Uiso 1 1 calc R
C6B C 0.5517(4) 0.3588(3) 0.74734(16) 0.0385(6) Uani 1 1 d .
C6C C -0.6208(4) 0.6872(3) 0.72014(17) 0.0381(6) Uani 1 1 d .
C6D C 0.1974(4) 1.1175(3) 1.25208(17) 0.0392(7) Uani 1 1 d .
C6A C 0.0149(4) 0.7925(3) 1.27930(17) 0.0404(7) Uani 1 1 d .
C7D C 0.2355(4) 1.2283(3) 1.30849(17) 0.0407(7) Uani 1 1 d .
C7B C 0.5642(4) 0.2482(3) 0.69366(17) 0.0398(7) Uani 1 1 d .
C7C C -0.7316(4) 0.7025(3) 0.66283(18) 0.0415(7) Uani 1 1 d .
C7A C -0.0795(4) 0.7842(3) 1.33721(17) 0.0391(6) Uani 1 1 d .
C8D C 0.3527(4) 1.2375(3) 1.36243(18) 0.0442(7) Uani 1 1 d .
H8D H 0.4040 1.1740 1.3629 0.053 Uiso 1 1 calc R
C8B C 0.6549(4) 0.2463(3) 0.63891(18) 0.0428(7) Uani 1 1 d .
H8B H 0.7087 0.3137 0.6377 0.051 Uiso 1 1 calc R
C8A C -0.0809(4) 0.8789(3) 1.39742(18) 0.0442(7) Uani 1 1 d .
H8A H -0.0178 0.9447 1.4015 0.053 Uiso 1 1 calc R
C8C C -0.7739(4) 0.6148(3) 0.5989(2) 0.0507(8) Uani 1 1 d .
H8C H -0.7355 0.5445 0.5940 0.061 Uiso 1 1 calc R
C9A C -0.1727(4) 0.8781(3) 1.45106(19) 0.0470(8) Uani 1 1 d .
H9A H -0.1731 0.9433 1.4914 0.056 Uiso 1 1 calc R
C9C C -0.8717(4) 0.6285(3) 0.5421(2) 0.0552(9) Uani 1 1 d .
H9C H -0.8985 0.5681 0.4984 0.066 Uiso 1 1 calc R
C9B C 0.6677(4) 0.1466(3) 0.58609(19) 0.0488(8) Uani 1 1 d .
H9B H 0.7298 0.1456 0.5486 0.059 Uiso 1 1 calc R
C9D C 0.3950(4) 1.3394(3) 1.41558(19) 0.0499(8) Uani 1 1 d .
H9D H 0.4747 1.3456 1.4527 0.060 Uiso 1 1 calc R
C10B C 0.5895(4) 0.0484(3) 0.58809(19) 0.0464(8) Uani 1 1 d .
H10B H 0.5982 -0.0201 0.5519 0.056 Uiso 1 1 calc R
C10D C 0.3205(4) 1.4320(3) 1.41434(19) 0.0505(8) Uani 1 1 d .
H10D H 0.3503 1.5020 1.4503 0.061 Uiso 1 1 calc R
C10A C -0.2644(4) 0.7820(3) 1.44589(19) 0.0458(7) Uani 1 1 d .
H10A H -0.3282 0.7813 1.4824 0.055 Uiso 1 1 calc R
C10C C -0.9295(5) 0.7286(3) 0.5489(2) 0.0573(9) Uani 1 1 d .
H10C H -0.9958 0.7379 0.5098 0.069 Uiso 1 1 calc R
C11B C 0.4993(4) 0.0496(3) 0.6420(2) 0.0460(7) Uani 1 1 d .
H11B H 0.4460 -0.0182 0.6429 0.055 Uiso 1 1 calc R
C11A C -0.2623(4) 0.6873(3) 1.38727(19) 0.0457(7) Uani 1 1 d .
H11A H -0.3246 0.6214 1.3839 0.055 Uiso 1 1 calc R
C11D C 0.2038(4) 1.4232(3) 1.3615(2) 0.0497(8) Uani 1 1 d .
H11D H 0.1531 1.4871 1.3613 0.060 Uiso 1 1 calc R
C11C C -0.8916(5) 0.8164(3) 0.6126(2) 0.0593(10) Uani 1 1 d .
H11C H -0.9338 0.8853 0.6177 0.071 Uiso 1 1 calc R
C12B C 0.4854(4) 0.1495(3) 0.69526(18) 0.0423(7) Uani 1 1 d .
H12B H 0.4226 0.1501 0.7324 0.051 Uiso 1 1 calc R
C12D C 0.1595(4) 1.3217(3) 1.30848(19) 0.0462(7) Uani 1 1 d .
H12D H 0.0780 1.3156 1.2724 0.055 Uiso 1 1 calc R
C12A C -0.1697(4) 0.6874(3) 1.33303(18) 0.0419(7) Uani 1 1 d .
H12A H -0.1683 0.6215 1.2933 0.050 Uiso 1 1 calc R
C12C C -0.7915(4) 0.8039(3) 0.6692(2) 0.0495(8) Uani 1 1 d .
H12C H -0.7639 0.8650 0.7123 0.059 Uiso 1 1 calc R
O1W O 0.7362(3) 0.7996(2) 0.16736(15) 0.0506(6) Uani 1 1 d D
H11W H 0.821(6) 0.793(4) 0.171(3) 0.076 Uiso 1 1 d .
H12W H 0.713(5) 0.865(2) 0.177(3) 0.076 Uiso 1 1 d D
O2W O 1.0060(3) 0.5372(2) 0.79525(17) 0.0577(7) Uani 1 1 d .
H21W H 1.010(6) 0.460(5) 0.783(3) 0.087 Uiso 1 1 d .
H22W H 0.916(6) 0.561(5) 0.811(3) 0.087 Uiso 1 1 d .
O3W O 0.1332(3) 0.7518(2) 0.83186(15) 0.0494(6) Uani 1 1 d D
H31W H 0.102(5) 0.682(2) 0.824(3) 0.074 Uiso 1 1 d D
H32W H 0.236(6) 0.759(4) 0.821(3) 0.074 Uiso 1 1 d .
O4W O 0.6026(3) -0.0143(2) 0.16770(16) 0.0521(6) Uani 1 1 d .
H41W H 0.521(6) -0.036(5) 0.162(3) 0.078 Uiso 1 1 d .
H42W H 0.609(6) 0.057(5) 0.196(3) 0.078 Uiso 1 1 d .
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
_geom_angle_site_symmetry_3
O3A Cu1 N5A 93.05(11) .
O3A Cu1 O6A 170.70(10) .
N5A Cu1 O6A 81.27(11) .
O3A Cu1 O6D 94.41(10) .
N5A Cu1 O6D 167.74(10) .
O6A Cu1 O6D 90.02(10) .
O3A Cu1 N5D 98.25(10) .
N5A Cu1 N5D 115.95(11) .
O6A Cu1 N5D 90.87(10) .
O6D Cu1 N5D 72.53(9) .
O3C Cu2 N5C 93.25(11) .
O3C Cu2 O6C 168.56(10) .
N5C Cu2 O6C 81.21(11) .
O3C Cu2 O6B 91.64(10) 1_455
N5C Cu2 O6B 170.19(10) 1_455
O6C Cu2 O6B 92.45(10) 1_455
C5A N5A N6A 118.6(3) .
C5A N5A Cu1 127.0(2) .
N6A N5A Cu1 114.41(19) .
C5C N5C N6C 117.9(3) .
C5C N5C Cu2 127.2(2) .
N6C N5C Cu2 114.90(19) .
C5D N5D N6D 114.3(3) .
C5D N5D Cu1 144.8(2) .
N6D N5D Cu1 100.55(18) .
C5B N5B N6B 115.1(3) .
C5B N5B Cu2 143.4(2) 1_655
N6B N5B Cu2 100.84(18) 1_655
C6C N6C N5C 109.2(2) .
C6D N6D N5D 118.1(3) .
C6A N6A N5A 109.3(3) .
C6B N6B N5B 118.3(3) .
C3C O3C Cu2 126.9(2) .
C3A O3A Cu1 126.9(2) .
C6B O6B Cu2 122.1(2) 1_655
C6D O6D Cu1 119.5(2) .
C6C O6C Cu2 110.61(19) .
C6A O6A Cu1 110.77(19) .
C3D C1CD C3C 121.5(3) .
C3B C1AB C3A 121.8(3) .
C4B C2AB C4A 122.8(3) .
C4D C2CD C4C 122.2(3) .
O3A C3A C1AB 118.4(3) .
O3A C3A C4A 124.2(3) .
C1AB C3A C4A 117.4(3) .
O3C C3C C1CD 118.9(3) .
O3C C3C C4C 123.5(3) .
C1CD C3C C4C 117.6(3) .
C1CD C3D C4D 121.0(3) .
C1AB C3B C4B 121.2(3) .
C2CD C4D C3D 118.5(3) .
C2CD C4D C5D 119.0(3) .
C3D C4D C5D 122.5(3) .
C2AB C4A C3A 118.9(3) .
C2AB C4A C5A 117.9(3) .
C3A C4A C5A 123.2(3) .
C2CD C4C C3C 119.0(3) .
C2CD C4C C5C 117.0(3) .
C3C C4C C5C 124.0(3) .
C2AB C4B C3B 117.7(3) .
C2AB C4B C5B 121.0(3) .
C3B C4B C5B 121.2(3) .
N5C C5C C4C 123.9(3) .
N5D C5D C4D 122.6(3) .
N5A C5A C4A 124.6(3) .
N5B C5B C4B 122.1(3) .
O6B C6B N6B 122.2(3) .
O6B C6B C7B 118.5(3) .
N6B C6B C7B 119.3(3) .
O6C C6C N6C 124.0(3) .
O6C C6C C7C 119.1(3) .
N6C C6C C7C 116.9(3) .
O6D C6D N6D 122.0(3) .
O6D C6D C7D 119.6(3) .
N6D C6D C7D 118.3(3) .
O6A C6A N6A 124.2(3) .
O6A C6A C7A 117.4(3) .
N6A C6A C7A 118.3(3) .
C8D C7D C12D 119.7(3) .
C8D C7D C6D 117.5(3) .
C12D C7D C6D 122.7(3) .
C8B C7B C12B 119.7(3) .
C8B C7B C6B 117.7(3) .
C12B C7B C6B 122.5(3) .
C8C C7C C12C 118.4(3) .
C8C C7C C6C 119.4(3) .
C12C C7C C6C 122.1(3) .
C12A C7A C8A 118.8(3) .
C12A C7A C6A 122.8(3) .
C8A C7A C6A 118.4(3) .
C9D C8D C7D 120.1(3) .
C9B C8B C7B 120.4(3) .
C9A C8A C7A 121.0(3) .
C9C C8C C7C 120.9(3) .
C8A C9A C10A 119.9(3) .
C10C C9C C8C 120.2(4) .
C10B C9B C8B 119.7(3) .
C10D C9D C8D 119.7(4) .
C11B C10B C9B 120.4(3) .
C11D C10D C9D 120.4(3) .
C11A C10A C9A 119.6(3) .
C9C C10C C11C 120.1(4) .
C10B C11B C12B 120.4(3) .
C10A C11A C12A 120.8(3) .
C10D C11D C12D 120.4(3) .
C10C C11C C12C 120.0(4) .
C7B C12B C11B 119.4(3) .
C11D C12D C7D 119.5(3) .
C7A C12A C11A 119.9(3) .
C7C C12C C11C 120.5(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O3A 1.912(2) .
Cu1 N5A 1.932(3) .
Cu1 O6A 1.937(2) .
Cu1 O6D 1.980(2) .
Cu1 N5D 2.465(3) .
Cu2 O3C 1.916(2) .
Cu2 N5C 1.921(3) .
Cu2 O6C 1.950(2) .
Cu2 O6B 1.958(2) 1_455
N5A C5A 1.292(4) .
N5A N6A 1.398(4) .
N5C C5C 1.297(4) .
N5C N6C 1.394(4) .
N5D C5D 1.280(4) .
N5D N6D 1.390(3) .
N5B C5B 1.285(4) .
N5B N6B 1.390(3) .
N5B Cu2 2.495(3) 1_655
N6C C6C 1.330(4) .
N6D C6D 1.335(4) .
N6A C6A 1.320(4) .
N6B C6B 1.339(4) .
O3C C3C 1.312(4) .
O3A C3A 1.317(4) .
O6B C6B 1.248(4) .
O6B Cu2 1.958(2) 1_655
O6D C6D 1.250(4) .
O6C C6C 1.283(4) .
O6A C6A 1.290(4) .
C1CD C3D 1.374(4) .
C1CD C3C 1.409(5) .
C1AB C3B 1.375(4) .
C1AB C3A 1.409(5) .
C2AB C4B 1.372(5) .
C2AB C4A 1.412(4) .
C2CD C4D 1.373(5) .
C2CD C4C 1.408(4) .
C3A C4A 1.427(5) .
C3C C4C 1.430(4) .
C3D C4D 1.403(4) .
C3B C4B 1.405(5) .
C4D C5D 1.458(4) .
C4A C5A 1.431(4) .
C4C C5C 1.431(5) .
C4B C5B 1.459(4) .
C6B C7B 1.489(4) .
C6C C7C 1.478(5) .
C6D C7D 1.489(4) .
C6A C7A 1.481(5) .
C7D C8D 1.390(5) .
C7D C12D 1.397(5) .
C7B C8B 1.387(5) .
C7B C12B 1.390(5) .
C7C C8C 1.390(4) .
C7C C12C 1.391(5) .
C7A C12A 1.393(5) .
C7A C8A 1.399(4) .
C8D C9D 1.388(4) .
C8B C9B 1.384(4) .
C8A C9A 1.383(5) .
C8C C9C 1.390(5) .
C9A C10A 1.389(5) .
C9C C10C 1.367(6) .
C9B C10B 1.383(5) .
C9D C10D 1.386(6) .
C10B C11B 1.372(5) .
C10D C11D 1.374(6) .
C10A C11A 1.382(5) .
C10C C11C 1.382(6) .
C11B C12B 1.392(4) .
C11A C12A 1.395(5) .
C11D C12D 1.387(5) .
C11C C12C 1.395(5) .
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 H11W N6A 0.79(5) 2.61(5) 3.296(4) 146(5) 1_654
O3W H32W N6C 0.99(5) 2.08(5) 3.050(4) 167(4) 1_655
O3W H31W O2W 0.86(2) 1.86(2) 2.713(4) 169(5) 1_455
O2W H22W O3C 0.95(6) 1.87(6) 2.810(4) 170(5) 1_655
O2W H21W N6A 0.92(6) 1.95(6) 2.846(4) 163(5) 2_667
N6B H6B O1W 0.88 2.02 2.872(4) 162.1 2_666
N6D H6D O3W 0.88 2.06 2.887(4) 156.7 2_577
