#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/50/7015051.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_7015051
loop_
_publ_author_name
'Kellett, Andrew'
'O'Connor, Mark'
'McCann, Malachy'
'McNamara, Mary'
'Lynch, Patrick'
'Rosair, Georgina'
'McKee, Vickie'
'Creaven, Bernie'
'Walsh, Maureen'
'McClean, Siobhan'
'Foltyn, Agnieszka'
'O'Shea, Denis'
'Howe, Orla'
'Devereux, Michael'
_publ_section_title
;
 Bis-phenanthroline copper(II) phthalate complexes are potent in vitro
 antitumour agents with 'self-activating' metallo-nuclease and DNA
 binding properties.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1024
_journal_page_last               1027
_journal_paper_doi               10.1039/c0dt01607a
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C68 H79 Cu2 N8 O23.5'
_chemical_formula_weight         1511.47
_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                100.665(14)
_cell_angle_beta                 108.868(15)
_cell_angle_gamma                107.973(12)
_cell_formula_units_Z            1
_cell_length_a                   12.598(2)
_cell_length_b                   12.866(2)
_cell_length_c                   13.330(3)
_cell_measurement_reflns_used    35
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      12.47
_cell_measurement_theta_min      4.85
_cell_volume                     1844.8(7)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_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  0.0168
_diffrn_reflns_av_sigmaI/netI    0.0458
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6627
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    0.657
_exptl_absorpt_correction_T_max  0.8910
_exptl_absorpt_correction_T_min  0.6387
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'Siemens XSCANS'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lozenge
_exptl_crystal_F_000             789
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.204
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         6314
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0592
_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)+(0.0869P)²+3.9663P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1583
_refine_ls_wR_factor_ref         0.1713
_reflns_number_gt                4973
_reflns_number_total             6314
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01607A.TXT
_cod_data_source_block           jgb88
_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 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'psi-scans' was replaced
with 'psi-scan' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1844.7(6)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C68 H79 Cu2 N8 O23.50'
_cod_database_code               7015051
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu 0.53664(5) 0.79685(4) 0.25174(4) 0.01929(18) Uani 1 1 d . . .
N1A N 0.4468(3) 0.8712(3) 0.3174(3) 0.0215(8) Uani 1 1 d . . .
C1A C 0.3466(4) 0.8212(4) 0.3328(4) 0.0278(10) Uani 1 1 d . . .
H1A H 0.3140 0.7399 0.3166 0.033 Uiso 1 1 calc R . .
C2A C 0.2873(5) 0.8843(5) 0.3722(4) 0.0357(12) Uani 1 1 d . . .
H2A H 0.2159 0.8461 0.3826 0.043 Uiso 1 1 calc R . .
C3A C 0.3326(5) 1.0008(5) 0.3954(4) 0.0361(12) Uani 1 1 d . . .
H3A H 0.2931 1.0442 0.4226 0.043 Uiso 1 1 calc R . .
C4A C 0.4378(5) 1.0568(4) 0.3792(4) 0.0304(11) Uani 1 1 d . . .
C5A C 0.4935(6) 1.1785(5) 0.4008(5) 0.0446(14) Uani 1 1 d . . .
H5A H 0.4567 1.2261 0.4259 0.054 Uiso 1 1 calc R . .
C6A C 0.5963(6) 1.2275(4) 0.3866(4) 0.0430(14) Uani 1 1 d . . .
H6A H 0.6316 1.3087 0.4032 0.052 Uiso 1 1 calc R . .
C7A C 0.6530(5) 1.1578(4) 0.3465(4) 0.0337(12) Uani 1 1 d . . .
C8A C 0.7599(5) 1.2024(4) 0.3276(4) 0.0403(13) Uani 1 1 d . . .
H8A H 0.8009 1.2830 0.3443 0.048 Uiso 1 1 calc R . .
C9A C 0.8030(5) 1.1276(5) 0.2851(5) 0.0404(13) Uani 1 1 d . . .
H9A H 0.8738 1.1560 0.2706 0.048 Uiso 1 1 calc R . .
C10A C 0.7432(4) 1.0094(4) 0.2628(4) 0.0309(11) Uani 1 1 d . . .
H10A H 0.7751 0.9589 0.2337 0.037 Uiso 1 1 calc R . .
N2A N 0.6442(3) 0.9652(3) 0.2807(3) 0.0229(8) Uani 1 1 d . . .
C11A C 0.5994(4) 1.0384(4) 0.3222(3) 0.0245(10) Uani 1 1 d . . .
C12A C 0.4918(4) 0.9881(4) 0.3402(3) 0.0235(10) Uani 1 1 d . . .
N1B N 0.3994(3) 0.7316(3) 0.0795(3) 0.0242(8) Uani 1 1 d . . .
C1B C 0.2883(4) 0.7301(5) 0.0361(4) 0.0355(12) Uani 1 1 d . . .
H1B H 0.2591 0.7660 0.0839 0.043 Uiso 1 1 calc R . .
C2B C 0.2121(5) 0.6773(5) -0.0781(5) 0.0444(14) Uani 1 1 d . . .
H2B H 0.1326 0.6774 -0.1068 0.053 Uiso 1 1 calc R . .
C3B C 0.2528(5) 0.6263(5) -0.1468(4) 0.0417(13) Uani 1 1 d . . .
H3B H 0.2017 0.5904 -0.2242 0.050 Uiso 1 1 calc R . .
C4B C 0.3711(5) 0.6260(4) -0.1045(4) 0.0325(11) Uani 1 1 d . . .
C5B C 0.4215(5) 0.5727(5) -0.1700(4) 0.0409(13) Uani 1 1 d . . .
H5B H 0.3750 0.5364 -0.2481 0.049 Uiso 1 1 calc R . .
C6B C 0.5331(6) 0.5730(4) -0.1233(4) 0.0425(14) Uani 1 1 d . . .
H6B H 0.5642 0.5370 -0.1691 0.051 Uiso 1 1 calc R . .
C7B C 0.6064(5) 0.6262(4) -0.0061(4) 0.0308(11) Uani 1 1 d . . .
C8B C 0.7228(5) 0.6271(4) 0.0468(4) 0.0360(12) Uani 1 1 d . . .
H8B H 0.7575 0.5918 0.0044 0.043 Uiso 1 1 calc R . .
C9B C 0.7864(5) 0.6788(4) 0.1599(5) 0.0348(12) Uani 1 1 d . . .
H9B H 0.8655 0.6802 0.1965 0.042 Uiso 1 1 calc R . .
C10B C 0.7332(4) 0.7298(4) 0.2209(4) 0.0265(10) Uani 1 1 d . . .
H10B H 0.7777 0.7657 0.2993 0.032 Uiso 1 1 calc R . .
N2B N 0.6229(3) 0.7297(3) 0.1730(3) 0.0217(8) Uani 1 1 d . . .
C11B C 0.5591(4) 0.6796(4) 0.0608(4) 0.0234(10) Uani 1 1 d . . .
C12B C 0.4399(4) 0.6793(4) 0.0107(4) 0.0236(10) Uani 1 1 d . . .
O1 O 0.4777(3) 0.6593(2) 0.2985(2) 0.0230(7) Uani 1 1 d . . .
O2 O 0.6633(3) 0.7519(3) 0.4344(3) 0.0291(7) Uani 1 1 d . . .
C1 C 0.5604(4) 0.6697(4) 0.3894(3) 0.0198(9) Uani 1 1 d . . .
C2 C 0.5296(4) 0.5810(4) 0.4455(3) 0.0196(9) Uani 1 1 d . . .
C3 C 0.4107(4) 0.4986(4) 0.4056(4) 0.0254(10) Uani 1 1 d . . .
H3 H 0.3490 0.4972 0.3407 0.031 Uiso 1 1 calc R . .
C4 C 0.6181(4) 0.5805(4) 0.5410(4) 0.0254(10) Uani 1 1 d . . .
H4 H 0.6995 0.6359 0.5694 0.031 Uiso 1 1 calc R . .
O3 O 0.9565(3) 0.3577(3) -0.2945(3) 0.0365(8) Uani 1 1 d . . .
O4 O 0.8806(4) 0.4924(3) -0.2842(3) 0.0425(9) Uani 1 1 d . . .
C5 C 0.9312(4) 0.4371(4) -0.3239(4) 0.0274(10) Uani 1 1 d . . .
C6 C 0.9670(4) 0.4695(4) -0.4156(4) 0.0235(10) Uani 1 1 d . . .
C7 C 1.0575(4) 0.4426(4) -0.4390(4) 0.0248(10) Uani 1 1 d . . .
H7 H 1.0974 0.4032 -0.3971 0.030 Uiso 1 1 calc R . .
C8 C 0.9106(4) 0.5271(4) -0.4774(4) 0.0248(10) Uani 1 1 d . . .
H8 H 0.8491 0.5462 -0.4622 0.030 Uiso 1 1 calc R . .
O1W O 0.9027(3) 0.8064(3) -0.4357(3) 0.0394(9) Uani 1 1 d D . .
H1WA H 0.905(5) 0.776(5) -0.387(4) 0.059 Uiso 1 1 d D . .
H1WB H 0.833(3) 0.796(5) -0.475(4) 0.059 Uiso 1 1 d D . .
O3W O 0.9473(4) 1.3107(4) 0.8984(4) 0.0567(12) Uani 1 1 d D . .
H3WA H 0.953(7) 1.335(5) 0.847(4) 0.085 Uiso 1 1 d D . .
H3WB H 0.946(8) 1.244(3) 0.885(6) 0.085 Uiso 1 1 d D . .
O4W O 1.0337(4) 0.8312(3) 0.4303(4) 0.0508(10) Uani 1 1 d D . .
H4WA H 0.990(6) 0.820(5) 0.466(5) 0.076 Uiso 1 1 d D . .
H4WB H 1.020(6) 0.768(3) 0.388(5) 0.076 Uiso 1 1 d D . .
O5W O 1.0064(4) 1.0345(4) 0.7018(4) 0.0562(11) Uani 1 1 d D . .
H5WA H 1.004(7) 1.073(4) 0.657(4) 0.084 Uiso 1 1 d D . .
H5WB H 0.969(6) 0.965(2) 0.663(5) 0.084 Uiso 1 1 d D . .
O6W O 0.8653(5) 0.5121(5) -0.0816(4) 0.0832(17) Uani 1 1 d . . .
H6WA H 0.8701 0.5054 -0.1444 0.125 Uiso 1 1 d . . .
H6WB H 0.9229 0.5659 -0.0253 0.125 Uiso 1 1 d . . .
O7W O 0.9599(7) 1.1002(5) 0.8841(5) 0.095(2) Uani 1 1 d D . .
H7WB H 0.965(10) 1.050(7) 0.915(7) 0.143 Uiso 1 1 d D . .
H7WA H 0.973(11) 1.082(8) 0.826(6) 0.143 Uiso 1 1 d D . .
O20 O 0.9375(4) 0.7242(4) -0.2558(4) 0.0620(12) Uani 0.50 1 d PDU A -1
H20 H 0.9195 0.6520 -0.2645 0.093 Uiso 0.50 1 d P B -1
C20 C 0.9328(14) 0.7862(13) -0.1620(12) 0.068(4) Uani 0.50 1 d PDU A -1
H20A H 0.9750 0.8679 -0.1547 0.082 Uiso 0.50 1 calc PR A -1
H20B H 0.9876 0.7718 -0.0989 0.082 Uiso 0.50 1 calc PR A -1
C21 C 0.8300(13) 0.7831(12) -0.1353(15) 0.074(4) Uani 0.50 1 d PDU A -1
H21A H 0.8586 0.8413 -0.0630 0.111 Uiso 0.50 1 calc PR A -1
H21B H 0.7893 0.7066 -0.1311 0.111 Uiso 0.50 1 calc PR A -1
H21C H 0.7723 0.7992 -0.1934 0.111 Uiso 0.50 1 calc PR A -1
O30 O 0.579(2) 0.953(2) -0.039(2) 0.101(8) Uiso 0.25 1 d PDU C -1
C30 C 0.700(2) 0.976(2) -0.025(2) 0.057(6) Uiso 0.25 1 d PDU C -1
H30A H 0.7204 0.9100 -0.0124 0.068 Uiso 0.25 1 calc PR C -1
H30B H 0.7565 1.0447 0.0415 0.068 Uiso 0.25 1 calc PR C -1
C31 C 0.718(2) 0.997(2) -0.1215(18) 0.115(7) Uiso 0.25 1 d PDU C -1
H31A H 0.8045 1.0201 -0.1074 0.172 Uiso 0.25 1 calc PR C -1
H31B H 0.6921 1.0590 -0.1375 0.172 Uiso 0.25 1 calc PR C -1
H31C H 0.6691 0.9268 -0.1857 0.172 Uiso 0.25 1 calc PR C -1
O30' O 0.762(3) 0.853(3) -0.133(3) 0.141(11) Uiso 0.25 1 d PDU D -2
C30' C 0.713(4) 0.911(3) -0.068(3) 0.089(10) Uiso 0.25 1 d PDU D -2
H30C H 0.6286 0.8626 -0.0807 0.107 Uiso 0.25 1 calc PR D -2
H30D H 0.7662 0.9424 0.0129 0.107 Uiso 0.25 1 calc PR D -2
C31' C 0.718(2) 0.997(2) -0.1215(18) 0.115(7) Uiso 0.25 1 d PU D -2
H31D H 0.6842 1.0488 -0.0921 0.172 Uiso 0.25 1 calc PR D -2
H31E H 0.6700 0.9606 -0.2022 0.172 Uiso 0.25 1 calc PR D -2
H31F H 0.8030 1.0416 -0.1070 0.172 Uiso 0.25 1 calc PR D -2
O2W' O 0.8807(16) 0.8775(15) -0.0926(14) 0.054(4) Uiso 0.25 1 d P E -3
O2W O 0.9375(4) 0.7242(4) -0.2558(4) 0.0620(12) Uani 0.50 1 d P F -3
H2WA H 0.9195 0.6520 -0.2645 0.093 Uiso 0.50 1 d P G -3
H2WB H 0.9072 0.7673 -0.2296 0.093 Uiso 0.50 1 d P H -3
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_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1A Cu O1 91.31(14) . . y
N1A Cu N2B 173.98(15) . . y
O1 Cu N2B 93.61(13) . . y
N1A Cu N2A 81.96(15) . . y
O1 Cu N2A 153.67(13) . . y
N2B Cu N2A 95.07(15) . . y
N1A Cu N1B 95.91(14) . . y
O1 Cu N1B 98.65(13) . . y
N2B Cu N1B 79.92(15) . . y
N2A Cu N1B 107.33(14) . . y
C1A N1A C12A 118.2(4) . . ?
C1A N1A Cu 128.4(3) . . ?
C12A N1A Cu 113.3(3) . . ?
N1A C1A C2A 122.2(4) . . ?
C3A C2A C1A 119.6(5) . . ?
C2A C3A C4A 120.0(4) . . ?
C12A C4A C3A 117.1(4) . . ?
C12A C4A C5A 118.1(5) . . ?
C3A C4A C5A 124.8(5) . . ?
C6A C5A C4A 122.1(5) . . ?
C5A C6A C7A 120.4(5) . . ?
C11A C7A C8A 117.1(5) . . ?
C11A C7A C6A 118.9(5) . . ?
C8A C7A C6A 123.9(5) . . ?
C9A C8A C7A 118.9(5) . . ?
C8A C9A C10A 120.1(5) . . ?
N2A C10A C9A 122.5(5) . . ?
C10A N2A C11A 118.1(4) . . ?
C10A N2A Cu 130.6(3) . . ?
C11A N2A Cu 111.3(3) . . ?
N2A C11A C7A 123.2(4) . . ?
N2A C11A C12A 116.9(4) . . ?
C7A C11A C12A 119.9(4) . . ?
N1A C12A C4A 123.1(4) . . ?
N1A C12A C11A 116.4(4) . . ?
C4A C12A C11A 120.5(4) . . ?
C1B N1B C12B 118.4(4) . . ?
C1B N1B Cu 131.9(3) . . ?
C12B N1B Cu 109.6(3) . . ?
N1B C1B C2B 122.3(5) . . ?
C3B C2B C1B 119.3(5) . . ?
C2B C3B C4B 120.5(5) . . ?
C12B C4B C3B 116.2(5) . . ?
C12B C4B C5B 119.2(5) . . ?
C3B C4B C5B 124.6(5) . . ?
C6B C5B C4B 121.3(5) . . ?
C5B C6B C7B 121.4(5) . . ?
C8B C7B C11B 117.9(4) . . ?
C8B C7B C6B 123.5(5) . . ?
C11B C7B C6B 118.6(5) . . ?
C9B C8B C7B 119.7(4) . . ?
C8B C9B C10B 119.1(5) . . ?
N2B C10B C9B 122.4(5) . . ?
C10B N2B C11B 119.2(4) . . ?
C10B N2B Cu 125.9(3) . . ?
C11B N2B Cu 114.9(3) . . ?
N2B C11B C7B 121.7(4) . . ?
N2B C11B C12B 118.5(4) . . ?
C7B C11B C12B 119.9(4) . . ?
N1B C12B C4B 123.3(4) . . ?
N1B C12B C11B 117.1(4) . . ?
C4B C12B C11B 119.7(4) . . ?
C1 O1 Cu 108.6(3) . . ?
O2 C1 O1 122.9(4) . . ?
O2 C1 C2 119.8(4) . . ?
O1 C1 C2 117.2(4) . . ?
C3 C2 C4 118.2(4) . . ?
C3 C2 C1 120.8(4) . . ?
C4 C2 C1 121.1(4) . . ?
C4 C3 C2 120.6(4) 2_666 . ?
C3 C4 C2 121.2(4) 2_666 . ?
O4 C5 O3 126.1(4) . . ?
O4 C5 C6 117.1(4) . . ?
O3 C5 C6 116.8(4) . . ?
C8 C6 C7 118.7(4) . . ?
C8 C6 C5 120.3(4) . . ?
C7 C6 C5 121.1(4) . . ?
C8 C7 C6 120.5(4) 2_764 . ?
C6 C8 C7 120.8(4) . 2_764 ?
O20 C20 C21 130.6(13) . . ?
O30 C30 C31 110.9(19) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu N1A 1.990(4) . y
Cu O1 1.993(3) . y
Cu N2B 2.002(4) . y
Cu N2A 2.053(4) . y
Cu N1B 2.188(4) . y
N1A C1A 1.329(6) . ?
N1A C12A 1.367(6) . ?
C1A C2A 1.402(7) . ?
C2A C3A 1.361(8) . ?
C3A C4A 1.406(7) . ?
C4A C12A 1.395(6) . ?
C4A C5A 1.432(7) . ?
C5A C6A 1.345(8) . ?
C6A C7A 1.437(8) . ?
C7A C11A 1.398(6) . ?
C7A C8A 1.414(8) . ?
C8A C9A 1.364(8) . ?
C9A C10A 1.396(7) . ?
C10A N2A 1.320(6) . ?
N2A C11A 1.360(6) . ?
C11A C12A 1.429(7) . ?
N1B C1B 1.322(6) . ?
N1B C12B 1.357(6) . ?
C1B C2B 1.404(7) . ?
C2B C3B 1.350(8) . ?
C3B C4B 1.414(8) . ?
C4B C12B 1.401(6) . ?
C4B C5B 1.429(7) . ?
C5B C6B 1.340(8) . ?
C6B C7B 1.430(7) . ?
C7B C8B 1.402(7) . ?
C7B C11B 1.411(6) . ?
C8B C9B 1.370(7) . ?
C9B C10B 1.402(7) . ?
C10B N2B 1.328(6) . ?
N2B C11B 1.359(6) . ?
C11B C12B 1.430(6) . ?
O1 C1 1.268(5) . ?
O2 C1 1.254(5) . ?
C1 C2 1.498(6) . ?
C2 C3 1.396(6) . ?
C2 C4 1.397(6) . ?
C3 C4 1.372(6) 2_666 ?
C4 C3 1.372(6) 2_666 ?
O3 C5 1.251(6) . ?
O4 C5 1.247(6) . ?
C5 C6 1.517(6) . ?
C6 C8 1.379(6) . ?
C6 C7 1.396(6) . ?
C7 C8 1.382(6) 2_764 ?
C8 C7 1.381(6) 2_764 ?
O20 C20 1.382(13) . ?
C20 C21 1.441(17) . ?
O30 C30 1.41(2) . ?
C30 C31 1.43(2) . ?
O30' C30' 1.45(2) . ?
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 O2W 0.823(19) 1.94(2) 2.758(6) 170(6) .
O1W H1WA O20 0.823(19) 1.94(2) 2.758(6) 170(6) .
O1W H1WB O2 0.816(19) 1.92(2) 2.730(5) 172(6) 1_554
O3W H3WA O3 0.82(2) 1.97(3) 2.778(5) 167(6) 1_566
O3W H3WB O7W 0.83(2) 1.92(2) 2.737(8) 169(7) .
O4W H4WA O1W 0.84(2) 1.96(2) 2.795(6) 173(7) 1_556
O4W H4WB O3 0.83(2) 2.01(3) 2.811(5) 161(6) 2_765
O5W H5WA O4W 0.84(2) 1.91(3) 2.727(6) 164(8) 2_776
O5W H5WB O1W 0.84(2) 1.96(3) 2.788(6) 170(8) 1_556
O6W H6WA O4 0.85 1.89 2.740(6) 179.2 .
O6W H6WB O3W 0.85 1.92 2.761(7) 179.2 2_776
O7W H7WB O2W' 0.83(2) 2.31(10) 2.753(19) 114(9) 2_776
O7W H7WB O2W' 0.83(2) 2.11(7) 2.840(19) 146(10) 1_556
O7W H7WA O5W 0.84(2) 1.88(2) 2.725(8) 176(10) .
O20 H20 O4 0.86 1.90 2.763(6) 179.6 .
O2W H2WA O4 0.86 1.90 2.763(6) 179.6 .
O2W H2WB O2W' 0.85 2.28 3.070(18) 155.5 .
