#------------------------------------------------------------------------------
#$Date: 2022-07-26 01:53:07 +0300 (Tue, 26 Jul 2022) $
#$Revision: 276927 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/07/7710789.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_7710789
loop_
_publ_author_name
'Mousazade, Younes'
'Nandy, Subhajit'
'Bikas, Rahman'
'Aleshkevych, Pavlo'
'Chae, Keun Hwa'
'Siczek, Milosz'
'Lis, Tadeusz'
'Allakhverdiev, Suleyman I.'
'Najafpour, Mohammad Mahdi'
_publ_section_title
;
 A copper(ii) coordination compound under water-oxidation reaction at
 neutral conditions: decomposition on the counter electrode
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01572B
_journal_year                    2022
_chemical_formula_moiety
'C30 H24 Cu N6 O6, 2(N O3), 0.5(C2 H6 O), 0.75(H2 O)'
_chemical_formula_sum            'C31 H28.5 Cu N8 O13.25'
_chemical_formula_weight         788.66
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2022-05-06 deposited with the CCDC.	2022-07-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.90(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.800(4)
_cell_length_b                   21.718(7)
_cell_length_c                   24.685(7)
_cell_measurement_reflns_used    8537
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.45
_cell_measurement_theta_min      2.98
_cell_volume                     6837(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.8b (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlis CCD, 2010'
_computing_data_reduction        'CrysAlisPro 1.171.40.8b (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.866
_diffrn_measurement_device_type  'KUMA KM4 with Sapphire CCD detector'
_diffrn_measurement_method       /w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1342
_diffrn_reflns_av_unetI/netI     0.1437
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.866
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            59580
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.866
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_min         2.837
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.710
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.880
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.8b (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_description       block
_exptl_crystal_F_000             3244
_exptl_crystal_size_max          0.274
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.086
_refine_diff_density_max         1.069
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1026
_refine_ls_number_reflns         17274
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1951
_refine_ls_R_factor_gt           0.0920
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1100P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2080
_refine_ls_wR_factor_ref         0.2521
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7995
_reflns_number_total             17274
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01572b2.cif
_cod_data_source_block           yonesa
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C31 H28.50 Cu N8 O13.25'
_cod_database_code               7710789
_shelx_shelxl_version_number     2018/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.904
_oxdiff_exptl_absorpt_empirical_full_max 1.117
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.48697(5) 0.13256(3) 0.43948(2) 0.03322(18) Uani 1 1 d . . . . .
N11 N 0.5300(3) 0.0434(2) 0.36296(17) 0.0388(11) Uani 1 1 d . . . . .
O11 O 0.5764(3) 0.07206(17) 0.40679(13) 0.0368(9) Uani 1 1 d . . . . .
N21 N 0.5379(4) 0.1800(2) 0.33425(18) 0.0450(12) Uani 1 1 d . . . . .
O21 O 0.4559(3) 0.17041(19) 0.36348(14) 0.0465(10) Uani 1 1 d . . . . .
C11 C 0.5336(5) 0.0701(3) 0.3132(2) 0.0471(15) Uani 1 1 d . . . . .
C21 C 0.4920(5) 0.0377(3) 0.2672(2) 0.0554(17) Uani 1 1 d . . . . .
H21 H 0.492471 0.055807 0.232171 0.066 Uiso 1 1 calc R U . . .
C31 C 0.4510(5) -0.0195(3) 0.2725(2) 0.0570(17) Uani 1 1 d . . . . .
H31 H 0.424871 -0.041895 0.241118 0.068 Uiso 1 1 calc R U . . .
C41 C 0.4476(5) -0.0451(3) 0.3237(2) 0.0513(16) Uani 1 1 d . . . . .
H41 H 0.417860 -0.084784 0.327776 0.062 Uiso 1 1 calc R U . . .
C51 C 0.4879(5) -0.0124(3) 0.3689(2) 0.0434(14) Uani 1 1 d . . . . .
H51 H 0.485605 -0.029572 0.404145 0.052 Uiso 1 1 calc R U . . .
C61 C 0.5813(5) 0.1315(3) 0.3089(2) 0.0462(15) Uani 1 1 d . . . . .
C71 C 0.6622(5) 0.1422(3) 0.2766(2) 0.0554(17) Uani 1 1 d . . . . .
H71 H 0.693517 0.108808 0.259136 0.066 Uiso 1 1 calc R U . . .
C81 C 0.6975(6) 0.2016(4) 0.2699(3) 0.068(2) Uani 1 1 d . . . . .
H81 H 0.752452 0.209233 0.247196 0.082 Uiso 1 1 calc R U . . .
C91 C 0.6526(6) 0.2500(3) 0.2963(3) 0.0610(18) Uani 1 1 d . . . . .
H91 H 0.677849 0.290756 0.292494 0.073 Uiso 1 1 calc R U . . .
C101 C 0.5718(5) 0.2388(3) 0.3278(2) 0.0516(16) Uani 1 1 d . . . . .
H101 H 0.539345 0.271951 0.345068 0.062 Uiso 1 1 calc R U . . .
N12 N 0.2979(3) 0.0708(2) 0.47262(17) 0.0366(10) Uani 1 1 d . . . . .
O12 O 0.3525(3) 0.07127(18) 0.42875(13) 0.0435(10) Uani 1 1 d . . . . .
N22 N 0.3075(3) 0.2058(2) 0.43885(16) 0.0342(10) Uani 1 1 d . . . . .
O22 O 0.3948(3) 0.19338(16) 0.47054(13) 0.0351(8) Uani 1 1 d . . . . .
C12 C 0.2300(4) 0.1177(2) 0.4802(2) 0.0331(12) Uani 1 1 d . . . . .
C22 C 0.1706(4) 0.1168(2) 0.5238(2) 0.0353(12) Uani 1 1 d . . . . .
H22 H 0.121303 0.148672 0.528285 0.042 Uiso 1 1 calc R U . . .
C32 C 0.1827(4) 0.0686(3) 0.5618(2) 0.0379(13) Uani 1 1 d . . . . .
H32 H 0.142435 0.067265 0.592340 0.045 Uiso 1 1 calc R U . . .
C42 C 0.2548(4) 0.0237(3) 0.5532(2) 0.0416(13) Uani 1 1 d . . . . .
H42 H 0.265823 -0.008796 0.578885 0.050 Uiso 1 1 calc R U . . .
C52 C 0.3112(4) 0.0246(2) 0.5084(2) 0.0384(13) Uani 1 1 d . . . . .
H52 H 0.359574 -0.007457 0.502720 0.046 Uiso 1 1 calc R U . . .
C62 C 0.2237(4) 0.1684(2) 0.44022(19) 0.0344(12) Uani 1 1 d . . . . .
C72 C 0.1335(4) 0.1807(3) 0.4067(2) 0.0399(13) Uani 1 1 d . . . . .
H72 H 0.075316 0.153535 0.405961 0.048 Uiso 1 1 calc R U . . .
C82 C 0.1289(5) 0.2331(3) 0.37419(19) 0.0423(15) Uani 1 1 d . . . . .
H82 H 0.067129 0.242592 0.351622 0.051 Uiso 1 1 calc R U . . .
C92 C 0.2149(5) 0.2709(3) 0.3752(2) 0.0410(14) Uani 1 1 d . . . . .
H92 H 0.212389 0.307099 0.353554 0.049 Uiso 1 1 calc R U . . .
C102 C 0.3050(5) 0.2568(2) 0.4075(2) 0.0390(13) Uani 1 1 d . . . . .
H102 H 0.364769 0.282720 0.407669 0.047 Uiso 1 1 calc R U . . .
N13 N 0.7101(4) 0.1589(2) 0.47831(19) 0.0410(11) Uani 1 1 d . . . . .
O13 O 0.6263(3) 0.18918(17) 0.45684(15) 0.0431(9) Uani 1 1 d . . . . .
N23 N 0.5403(3) 0.1425(2) 0.55571(18) 0.0369(10) Uani 1 1 d . . . . .
O23 O 0.5250(3) 0.09766(16) 0.51835(15) 0.0378(8) Uani 1 1 d . . . . .
C13 C 0.7210(4) 0.1471(3) 0.5331(2) 0.0445(14) Uani 1 1 d . . . . .
C23 C 0.8111(5) 0.1169(3) 0.5555(3) 0.0564(17) Uani 1 1 d . . . . .
H23 H 0.819137 0.108337 0.593375 0.068 Uiso 1 1 calc R U . . .
C33 C 0.8863(5) 0.0998(3) 0.5239(4) 0.067(2) Uani 1 1 d . . . . .
H33 H 0.947874 0.079902 0.539332 0.080 Uiso 1 1 calc R U . . .
C43 C 0.8733(5) 0.1115(3) 0.4684(3) 0.0594(18) Uani 1 1 d . . . . .
H43 H 0.925338 0.098874 0.445439 0.071 Uiso 1 1 calc R U . . .
C53 C 0.7855(5) 0.1411(2) 0.4471(3) 0.0458(14) Uani 1 1 d . . . . .
H53 H 0.777381 0.149364 0.409159 0.055 Uiso 1 1 calc R U . . .
C63 C 0.6366(4) 0.1682(3) 0.5660(2) 0.0382(13) Uani 1 1 d . . . . .
C73 C 0.6540(5) 0.2115(3) 0.6063(2) 0.0455(15) Uani 1 1 d . . . . .
H73 H 0.721827 0.228721 0.614025 0.055 Uiso 1 1 calc R U . . .
C83 C 0.5716(5) 0.2298(3) 0.6359(2) 0.0518(16) Uani 1 1 d . . . . .
H83 H 0.582506 0.259602 0.664020 0.062 Uiso 1 1 calc R U . . .
C93 C 0.4736(5) 0.2041(3) 0.6238(2) 0.0468(14) Uani 1 1 d . . . . .
H93 H 0.416340 0.216494 0.643291 0.056 Uiso 1 1 calc R U . . .
C103 C 0.4594(4) 0.1607(3) 0.5838(2) 0.0380(12) Uani 1 1 d . . . . .
H103 H 0.391905 0.143132 0.575544 0.046 Uiso 1 1 calc R U . . .
Cu2 Cu 0.83486(6) 0.39522(3) 0.61102(3) 0.0407(2) Uani 1 1 d . . . . .
N14 N 0.8979(4) 0.3029(2) 0.69889(18) 0.0409(11) Uani 1 1 d . . . . .
O14 O 0.9336(3) 0.35615(17) 0.68286(15) 0.0445(9) Uani 1 1 d . . . . .
N24 N 0.7192(4) 0.3959(2) 0.70242(16) 0.0409(11) Uani 1 1 d . . . . .
O24 O 0.7136(3) 0.37464(18) 0.65139(13) 0.0412(9) Uani 1 1 d . . . . .
C14 C 0.8122(5) 0.3022(3) 0.7281(2) 0.0427(14) Uani 1 1 d . . . . .
C24 C 0.7738(6) 0.2464(3) 0.7454(2) 0.0578(18) Uani 1 1 d . . . . .
H24 H 0.714211 0.245554 0.765921 0.069 Uiso 1 1 calc R U . . .
C34 C 0.8219(7) 0.1924(4) 0.7329(3) 0.074(2) Uani 1 1 d . . . . .
H34 H 0.796037 0.154209 0.744848 0.089 Uiso 1 1 calc R U . . .
C44 C 0.9073(6) 0.1939(3) 0.7032(3) 0.067(2) Uani 1 1 d . . . . .
H44 H 0.940941 0.156579 0.694508 0.080 Uiso 1 1 calc R U . . .
C54 C 0.9450(5) 0.2499(3) 0.6856(3) 0.0519(16) Uani 1 1 d . . . . .
H54 H 1.003607 0.250970 0.664476 0.062 Uiso 1 1 calc R U . . .
C64 C 0.7659(4) 0.3609(3) 0.7432(2) 0.0428(14) Uani 1 1 d . . . . .
C74 C 0.7658(5) 0.3809(3) 0.7960(2) 0.0494(16) Uani 1 1 d . . . . .
H74 H 0.798220 0.356759 0.824787 0.059 Uiso 1 1 calc R U . . .
C84 C 0.7179(6) 0.4366(4) 0.8072(2) 0.065(2) Uani 1 1 d . . . . .
H84 H 0.716479 0.450465 0.843626 0.078 Uiso 1 1 calc R U . . .
C94 C 0.6734(6) 0.4708(3) 0.7654(2) 0.0623(19) Uani 1 1 d . . . . .
H94 H 0.641877 0.509228 0.772360 0.075 Uiso 1 1 calc R U . . .
C104 C 0.6737(5) 0.4496(3) 0.7125(2) 0.0547(17) Uani 1 1 d . . . . .
H104 H 0.641622 0.473351 0.683336 0.066 Uiso 1 1 calc R U . . .
N15 N 0.8165(4) 0.3096(2) 0.52361(18) 0.0416(11) Uani 1 1 d . . . . .
O15 O 0.8063(3) 0.31321(17) 0.57688(14) 0.0407(9) Uani 1 1 d . . . . .
N25 N 0.6397(5) 0.4035(2) 0.53541(19) 0.0510(13) Uani 1 1 d . . . . .
O25 O 0.7299(4) 0.43381(18) 0.53995(15) 0.0531(11) Uani 1 1 d . . . . .
C15 C 0.7341(5) 0.3257(3) 0.4880(2) 0.0432(14) Uani 1 1 d . . . . .
C25 C 0.7436(6) 0.3208(3) 0.4332(2) 0.0559(17) Uani 1 1 d . . . . .
H25 H 0.687282 0.332818 0.407858 0.067 Uiso 1 1 calc R U . . .
C35 C 0.8365(7) 0.2980(3) 0.4146(3) 0.072(2) Uani 1 1 d . . . . .
H35 H 0.844442 0.294503 0.376812 0.086 Uiso 1 1 calc R U . . .
C45 C 0.9168(6) 0.2805(3) 0.4530(3) 0.063(2) Uani 1 1 d . . . . .
H45 H 0.979825 0.264087 0.441236 0.076 Uiso 1 1 calc R U . . .
C55 C 0.9070(5) 0.2865(3) 0.5068(3) 0.0484(15) Uani 1 1 d . . . . .
H55 H 0.962714 0.274745 0.532573 0.058 Uiso 1 1 calc R U . . .
C65 C 0.6356(5) 0.3471(3) 0.5102(2) 0.0443(14) Uani 1 1 d . . . . .
C75 C 0.5448(5) 0.3138(3) 0.5060(2) 0.0492(15) Uani 1 1 d . . . . .
H75 H 0.542139 0.275039 0.488128 0.059 Uiso 1 1 calc R U . . .
C85 C 0.4562(5) 0.3369(3) 0.5278(3) 0.0605(18) Uani 1 1 d . . . . .
H85 H 0.393027 0.313729 0.526044 0.073 Uiso 1 1 calc R U . . .
C95 C 0.4623(7) 0.3941(4) 0.5519(3) 0.076(2) Uani 1 1 d . . . . .
H95 H 0.402210 0.411205 0.566321 0.092 Uiso 1 1 calc R U . . .
C105 C 0.5541(7) 0.4263(4) 0.5554(3) 0.069(2) Uani 1 1 d . . . . .
H105 H 0.557128 0.465608 0.572284 0.083 Uiso 1 1 calc R U . . .
N16 N 0.8631(5) 0.5216(2) 0.60645(18) 0.0561(15) Uani 1 1 d . . . . .
O16 O 0.8587(4) 0.47784(18) 0.64471(14) 0.0518(11) Uani 1 1 d . . . . .
N26 N 1.0419(5) 0.4316(2) 0.5985(2) 0.0555(14) Uani 1 1 d . . . . .
O26 O 0.9575(3) 0.40707(18) 0.57050(16) 0.0533(11) Uani 1 1 d . . . . .
C16 C 0.9587(6) 0.5302(3) 0.5850(2) 0.0580(19) Uani 1 1 d . . . . .
C26 C 0.9659(8) 0.5740(3) 0.5455(3) 0.073(2) Uani 1 1 d . . . . .
H26 H 1.030316 0.581049 0.530123 0.088 Uiso 1 1 calc R U . . .
C36 C 0.8770(9) 0.6079(3) 0.5285(3) 0.082(3) Uani 1 1 d . . . . .
H36 H 0.881080 0.637584 0.500524 0.098 Uiso 1 1 calc R U . . .
C46 C 0.7830(8) 0.5996(3) 0.5511(3) 0.078(3) Uani 1 1 d G . . . .
H46 H 0.722784 0.623367 0.539610 0.094 Uiso 1 1 calc R U . . .
C56 C 0.7801(7) 0.5547(3) 0.5917(2) 0.066(2) Uani 1 1 d . . . . .
H56 H 0.717188 0.548245 0.608782 0.079 Uiso 1 1 calc R U . . .
C66 C 1.0463(6) 0.4935(3) 0.6062(3) 0.065(2) Uani 1 1 d . . . . .
C76 C 1.1394(8) 0.5201(4) 0.6300(4) 0.092(3) Uani 1 1 d . . . . .
H76 H 1.146383 0.563503 0.633108 0.110 Uiso 1 1 calc R U . . .
C86 C 1.2217(9) 0.4809(5) 0.6492(4) 0.111(3) Uani 1 1 d . . . . .
H86 H 1.283889 0.498201 0.666695 0.133 Uiso 1 1 calc R U . . .
C96 C 1.2142(7) 0.4195(4) 0.6432(3) 0.081(2) Uani 1 1 d . . . . .
H96 H 1.270776 0.393413 0.655749 0.097 Uiso 1 1 calc R U . . .
C106 C 1.1210(6) 0.3946(4) 0.6181(3) 0.065(2) Uani 1 1 d . . . . .
H106 H 1.113562 0.351205 0.614784 0.078 Uiso 1 1 calc R U . . .
N1A N -0.0040(6) 0.3355(3) 0.2913(2) 0.0688(17) Uani 1 1 d . . . . .
O1A O -0.0831(5) 0.2959(3) 0.2853(3) 0.107(2) Uani 1 1 d . . . . .
O2A O 0.0698(4) 0.3296(3) 0.2624(2) 0.0900(19) Uani 1 1 d . . . . .
O3A O -0.0010(7) 0.3743(3) 0.3263(2) 0.126(3) Uani 1 1 d . . . . .
N1B N 0.4964(7) 0.4048(4) 0.3615(3) 0.087(2) Uani 1 1 d . . . . .
O1B O 0.4736(6) 0.4594(3) 0.3636(3) 0.128(3) Uani 1 1 d . . . . .
O2B O 0.5790(6) 0.3894(3) 0.3396(3) 0.136(3) Uani 1 1 d . . . . .
O3B O 0.4519(6) 0.3647(3) 0.3796(3) 0.113(3) Uani 1 1 d . . . . .
N1C N 0.4838(6) 0.5089(4) 0.1279(3) 0.081(2) Uani 1 1 d . . . . .
O1C O 0.4274(5) 0.5294(3) 0.0889(3) 0.0908(17) Uani 1 1 d . . . . .
O2C O 0.5597(7) 0.5429(4) 0.1459(3) 0.139(3) Uani 1 1 d . . . . .
O3C O 0.4685(4) 0.4533(3) 0.1478(2) 0.0765(14) Uani 1 1 d . . . . .
N1D N 0.1896(5) 0.2573(3) 0.5787(3) 0.0617(16) Uani 1 1 d . . . . .
O1D O 0.2270(16) 0.2518(15) 0.6277(8) 0.208(14) Uani 0.5 1 d . . P A 1
O2D O 0.234(2) 0.2609(11) 0.5420(12) 0.142(11) Uani 0.5 1 d . . P A 1
O3D O 0.0986(15) 0.2481(10) 0.5814(9) 0.098(9) Uani 0.5 1 d . . P A 1
O1E O 0.2643(10) 0.2809(7) 0.6044(8) 0.095(6) Uani 0.5 1 d . . P A 2
O2E O 0.1116(19) 0.2330(10) 0.5936(7) 0.073(7) Uani 0.5 1 d . . P A 2
O3E O 0.1801(13) 0.2650(7) 0.5248(7) 0.061(4) Uani 0.5 1 d . . P A 2
O1F O 0.7670(8) 0.4874(6) 0.1993(5) 0.097(4) Uani 0.5 1 d D . P . .
H1F H 0.706268 0.501954 0.200081 0.146 Uiso 0.5 1 calc R U P . .
C1F C 0.7676(16) 0.4241(8) 0.2167(10) 0.136(11) Uani 0.5 1 d D . P . .
H13A H 0.736338 0.426106 0.251956 0.163 Uiso 0.5 1 calc R U P . .
H23B H 0.842968 0.415664 0.226072 0.163 Uiso 0.5 1 calc R U P . .
C2F C 0.728(3) 0.3656(13) 0.1939(7) 0.23(2) Uani 0.5 1 d . . P . .
H2FA H 0.660343 0.372227 0.173300 0.341 Uiso 0.5 1 calc R U P . .
H2FB H 0.720097 0.336311 0.223396 0.341 Uiso 0.5 1 calc R U P . .
H2FC H 0.778223 0.349077 0.169624 0.341 Uiso 0.5 1 calc R U P . .
O1G O 0.5212(9) 0.3100(6) 0.7451(5) 0.088(3) Uani 0.5 1 d . . P B 1
H1G H 0.480890 0.281120 0.752037 0.132 Uiso 0.5 1 calc R U P B 1
C1G C 0.4647(14) 0.3572(10) 0.7231(16) 0.183(19) Uani 0.5 1 d . . P B 1
H1GA H 0.518679 0.388031 0.715842 0.219 Uiso 0.5 1 calc R U P B 1
H1GB H 0.438314 0.341273 0.686922 0.219 Uiso 0.5 1 calc R U P B 1
C2G C 0.3941(12) 0.3878(8) 0.7361(7) 0.081(5) Uani 0.5 1 d . . P B 1
H2GA H 0.329249 0.363554 0.732415 0.122 Uiso 0.5 1 calc R U P B 1
H2GB H 0.386167 0.424084 0.712527 0.122 Uiso 0.5 1 calc R U P B 1
H2GC H 0.408561 0.400874 0.773951 0.122 Uiso 0.5 1 calc R U P B 1
O1W O 0.5755(10) 0.4922(7) 0.2532(6) 0.125(5) Uani 0.5 1 d . . P C 2
H11W H 0.592203 0.496091 0.219147 0.188 Uiso 0.5 1 d R U P C 2
H21W H 0.585718 0.454200 0.268976 0.188 Uiso 0.5 1 d R U P C 2
O2W O 0.5899(6) 0.6578(6) 0.1557(3) 0.089(4) Uani 0.5 1 d . . P D 2
H12W H 0.577447 0.620523 0.145196 0.134 Uiso 0.5 1 d R U P D 2
H22W H 0.568975 0.665893 0.187169 0.134 Uiso 0.5 1 d R U P D 2
O3W O 0.4467(18) 0.3262(12) 0.7173(9) 0.168(8) Uiso 0.5 1 d . . P E 2
H13W H 0.408260 0.331290 0.687346 0.252 Uiso 0.5 1 d R U P E 2
H23W H 0.469827 0.289402 0.723360 0.252 Uiso 0.5 1 d R U P 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 0.0033 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
O11 Cu1 O22 178.52(14) . . ?
O11 Cu1 O21 88.08(14) . . ?
O22 Cu1 O21 90.67(14) . . ?
O11 Cu1 O23 92.41(14) . . ?
O22 Cu1 O23 88.88(14) . . ?
O21 Cu1 O23 176.80(16) . . ?
O11 Cu1 O12 91.35(15) . . ?
O22 Cu1 O12 87.92(14) . . ?
O21 Cu1 O12 92.54(15) . . ?
O23 Cu1 O12 90.61(13) . . ?
O11 Cu1 O13 87.85(15) . . ?
O22 Cu1 O13 92.99(15) . . ?
O21 Cu1 O13 92.57(16) . . ?
O23 Cu1 O13 84.29(14) . . ?
O12 Cu1 O13 174.80(13) . . ?
C51 N11 O11 119.1(4) . . ?
C51 N11 C11 121.8(5) . . ?
O11 N11 C11 118.9(5) . . ?
N11 O11 Cu1 114.2(3) . . ?
O21 N21 C101 118.7(5) . . ?
O21 N21 C61 119.7(5) . . ?
C101 N21 C61 121.5(5) . . ?
N21 O21 Cu1 117.0(3) . . ?
N11 C11 C21 118.5(6) . . ?
N11 C11 C61 119.6(5) . . ?
C21 C11 C61 121.8(5) . . ?
C31 C21 C11 120.3(6) . . ?
C31 C21 H21 119.9 . . ?
C11 C21 H21 119.9 . . ?
C21 C31 C41 119.8(6) . . ?
C21 C31 H31 120.1 . . ?
C41 C31 H31 120.1 . . ?
C51 C41 C31 119.4(6) . . ?
C51 C41 H41 120.3 . . ?
C31 C41 H41 120.3 . . ?
N11 C51 C41 120.2(5) . . ?
N11 C51 H51 119.9 . . ?
C41 C51 H51 119.9 . . ?
N21 C61 C71 119.4(6) . . ?
N21 C61 C11 118.5(5) . . ?
C71 C61 C11 121.9(6) . . ?
C61 C71 C81 119.7(6) . . ?
C61 C71 H71 120.1 . . ?
C81 C71 H71 120.1 . . ?
C71 C81 C91 119.8(7) . . ?
C71 C81 H81 120.1 . . ?
C91 C81 H81 120.1 . . ?
C101 C91 C81 119.8(7) . . ?
C101 C91 H91 120.1 . . ?
C81 C91 H91 120.1 . . ?
N21 C101 C91 119.8(6) . . ?
N21 C101 H101 120.1 . . ?
C91 C101 H101 120.1 . . ?
C52 N12 O12 119.5(4) . . ?
C52 N12 C12 121.2(5) . . ?
O12 N12 C12 119.3(4) . . ?
N12 O12 Cu1 111.6(3) . . ?
O22 N22 C62 119.4(4) . . ?
O22 N22 C102 118.6(5) . . ?
C62 N22 C102 121.9(5) . . ?
N22 O22 Cu1 114.0(3) . . ?
N12 C12 C22 120.0(5) . . ?
N12 C12 C62 117.7(4) . . ?
C22 C12 C62 122.3(5) . . ?
C12 C22 C32 119.9(5) . . ?
C12 C22 H22 120.0 . . ?
C32 C22 H22 120.0 . . ?
C42 C32 C22 117.7(5) . . ?
C42 C32 H32 121.2 . . ?
C22 C32 H32 121.2 . . ?
C32 C42 C52 121.3(5) . . ?
C32 C42 H42 119.3 . . ?
C52 C42 H42 119.3 . . ?
N12 C52 C42 119.8(5) . . ?
N12 C52 H52 120.1 . . ?
C42 C52 H52 120.1 . . ?
N22 C62 C72 119.5(5) . . ?
N22 C62 C12 117.9(4) . . ?
C72 C62 C12 122.5(5) . . ?
C62 C72 C82 119.6(6) . . ?
C62 C72 H72 120.2 . . ?
C82 C72 H72 120.2 . . ?
C92 C82 C72 118.9(5) . . ?
C92 C82 H82 120.5 . . ?
C72 C82 H82 120.5 . . ?
C82 C92 C102 120.5(5) . . ?
C82 C92 H92 119.7 . . ?
C102 C92 H92 119.7 . . ?
N22 C102 C92 119.4(6) . . ?
N22 C102 H102 120.3 . . ?
C92 C102 H102 120.3 . . ?
O13 N13 C53 120.6(5) . . ?
O13 N13 C13 119.8(5) . . ?
C53 N13 C13 119.6(5) . . ?
N13 O13 Cu1 114.8(3) . . ?
O23 N23 C103 119.4(4) . . ?
O23 N23 C63 120.2(4) . . ?
C103 N23 C63 120.5(5) . . ?
N23 O23 Cu1 112.4(3) . . ?
N13 C13 C23 119.2(6) . . ?
N13 C13 C63 117.7(5) . . ?
C23 C13 C63 123.1(6) . . ?
C33 C23 C13 120.5(7) . . ?
C33 C23 H23 119.7 . . ?
C13 C23 H23 119.7 . . ?
C23 C33 C43 119.5(6) . . ?
C23 C33 H33 120.3 . . ?
C43 C33 H33 120.3 . . ?
C53 C43 C33 119.5(6) . . ?
C53 C43 H43 120.3 . . ?
C33 C43 H43 120.3 . . ?
N13 C53 C43 121.7(6) . . ?
N13 C53 H53 119.2 . . ?
C43 C53 H53 119.2 . . ?
N23 C63 C73 120.3(5) . . ?
N23 C63 C13 117.7(5) . . ?
C73 C63 C13 121.9(5) . . ?
C63 C73 C83 119.6(5) . . ?
C63 C73 H73 120.2 . . ?
C83 C73 H73 120.2 . . ?
C93 C83 C73 119.0(6) . . ?
C93 C83 H83 120.5 . . ?
C73 C83 H83 120.5 . . ?
C103 C93 C83 119.9(6) . . ?
C103 C93 H93 120.1 . . ?
C83 C93 H93 120.1 . . ?
N23 C103 C93 120.7(5) . . ?
N23 C103 H103 119.6 . . ?
C93 C103 H103 119.6 . . ?
O26 Cu2 O24 174.43(17) . . ?
O26 Cu2 O16 89.65(16) . . ?
O24 Cu2 O16 95.32(16) . . ?
O26 Cu2 O15 91.59(15) . . ?
O24 Cu2 O15 83.50(15) . . ?
O16 Cu2 O15 178.22(17) . . ?
O26 Cu2 O14 91.78(17) . . ?
O24 Cu2 O14 85.95(14) . . ?
O16 Cu2 O14 87.41(15) . . ?
O15 Cu2 O14 93.82(15) . . ?
O26 Cu2 O25 90.23(18) . . ?
O24 Cu2 O25 92.02(16) . . ?
O16 Cu2 O25 92.84(16) . . ?
O15 Cu2 O25 85.88(15) . . ?
O14 Cu2 O25 177.97(15) . . ?
O14 N14 C54 120.1(5) . . ?
O14 N14 C14 119.0(5) . . ?
C54 N14 C14 120.9(5) . . ?
N14 O14 Cu2 112.4(3) . . ?
C104 N24 O24 119.2(5) . . ?
C104 N24 C64 121.4(5) . . ?
O24 N24 C64 119.3(5) . . ?
N24 O24 Cu2 114.7(3) . . ?
N14 C14 C24 119.7(6) . . ?
N14 C14 C64 119.0(5) . . ?
C24 C14 C64 121.3(6) . . ?
C34 C24 C14 119.9(7) . . ?
C34 C24 H24 120.1 . . ?
C14 C24 H24 120.1 . . ?
C44 C34 C24 119.8(7) . . ?
C44 C34 H34 120.1 . . ?
C24 C34 H34 120.1 . . ?
C34 C44 C54 120.0(7) . . ?
C34 C44 H44 120.0 . . ?
C54 C44 H44 120.0 . . ?
N14 C54 C44 119.7(7) . . ?
N14 C54 H54 120.1 . . ?
C44 C54 H54 120.1 . . ?
N24 C64 C74 119.4(6) . . ?
N24 C64 C14 117.4(5) . . ?
C74 C64 C14 123.2(5) . . ?
C64 C74 C84 119.9(6) . . ?
C64 C74 H74 120.1 . . ?
C84 C74 H74 120.1 . . ?
C94 C84 C74 119.1(6) . . ?
C94 C84 H84 120.5 . . ?
C74 C84 H84 120.5 . . ?
C84 C94 C104 120.1(7) . . ?
C84 C94 H94 119.9 . . ?
C104 C94 H94 119.9 . . ?
N24 C104 C94 120.1(6) . . ?
N24 C104 H104 119.9 . . ?
C94 C104 H104 119.9 . . ?
O15 N15 C55 118.7(5) . . ?
O15 N15 C15 119.1(4) . . ?
C55 N15 C15 122.0(5) . . ?
N15 O15 Cu2 116.0(3) . . ?
O25 N25 C105 121.5(6) . . ?
O25 N25 C65 118.7(5) . . ?
C105 N25 C65 119.8(7) . . ?
N25 O25 Cu2 109.6(3) . . ?
N15 C15 C25 119.2(6) . . ?
N15 C15 C65 118.4(5) . . ?
C25 C15 C65 122.4(6) . . ?
C15 C25 C35 120.0(7) . . ?
C15 C25 H25 120.0 . . ?
C35 C25 H25 120.0 . . ?
C45 C35 C25 118.2(6) . . ?
C45 C35 H35 120.9 . . ?
C25 C35 H35 120.9 . . ?
C55 C45 C35 121.2(7) . . ?
C55 C45 H45 119.4 . . ?
C35 C45 H45 119.4 . . ?
C45 C55 N15 119.3(7) . . ?
C45 C55 H55 120.3 . . ?
N15 C55 H55 120.3 . . ?
C75 C65 N25 120.4(6) . . ?
C75 C65 C15 123.2(5) . . ?
N25 C65 C15 116.4(6) . . ?
C65 C75 C85 119.9(6) . . ?
C65 C75 H75 120.1 . . ?
C85 C75 H75 120.1 . . ?
C95 C85 C75 118.3(7) . . ?
C95 C85 H85 120.8 . . ?
C75 C85 H85 120.8 . . ?
C105 C95 C85 120.4(7) . . ?
C105 C95 H95 119.8 . . ?
C85 C95 H95 119.8 . . ?
N25 C105 C95 121.2(7) . . ?
N25 C105 H105 119.4 . . ?
C95 C105 H105 119.4 . . ?
C56 N16 O16 120.1(6) . . ?
C56 N16 C16 122.8(6) . . ?
O16 N16 C16 117.1(6) . . ?
N16 O16 Cu2 111.0(3) . . ?
O26 N26 C106 119.6(6) . . ?
O26 N26 C66 119.1(6) . . ?
C106 N26 C66 121.3(7) . . ?
N26 O26 Cu2 115.8(3) . . ?
C26 C16 N16 118.7(8) . . ?
C26 C16 C66 123.1(8) . . ?
N16 C16 C66 118.1(6) . . ?
C16 C26 C36 118.7(8) . . ?
C16 C26 H26 120.7 . . ?
C36 C26 H26 120.7 . . ?
C46 C36 C26 121.9(7) . . ?
C46 C36 H36 119.1 . . ?
C26 C36 H36 119.1 . . ?
C36 C46 C56 117.2(8) . . ?
C36 C46 H46 121.4 . . ?
C56 C46 H46 121.4 . . ?
N16 C56 C46 120.7(8) . . ?
N16 C56 H56 119.7 . . ?
C46 C56 H56 119.7 . . ?
N26 C66 C76 119.2(8) . . ?
N26 C66 C16 118.5(7) . . ?
C76 C66 C16 122.1(7) . . ?
C86 C76 C66 118.5(8) . . ?
C86 C76 H76 120.7 . . ?
C66 C76 H76 120.7 . . ?
C96 C86 C76 121.3(9) . . ?
C96 C86 H86 119.4 . . ?
C76 C86 H86 119.4 . . ?
C86 C96 C106 118.7(9) . . ?
C86 C96 H96 120.7 . . ?
C106 C96 H96 120.7 . . ?
N26 C106 C96 120.8(7) . . ?
N26 C106 H106 119.6 . . ?
C96 C106 H106 119.6 . . ?
O3A N1A O2A 120.4(8) . . ?
O3A N1A O1A 120.7(8) . . ?
O2A N1A O1A 118.8(7) . . ?
O3B N1B O1B 125.9(8) . . ?
O3B N1B O2B 115.0(7) . . ?
O1B N1B O2B 119.0(9) . . ?
O1C N1C O2C 116.2(9) . . ?
O1C N1C O3C 121.5(8) . . ?
O2C N1C O3C 122.3(8) . . ?
O2D N1D O3D 129(2) . . ?
O2E N1D O1E 130.9(15) . . ?
O2D N1D O1D 127.2(18) . . ?
O3D N1D O1D 102.9(17) . . ?
O2E N1D O3E 110.5(14) . . ?
O1E N1D O3E 117.9(14) . . ?
C1F O1F H1F 109.5 . . ?
O1F C1F C2F 136.3(16) . . ?
O1F C1F H13A 103.1 . . ?
C2F C1F H13A 103.1 . . ?
O1F C1F H23B 103.1 . . ?
C2F C1F H23B 103.1 . . ?
H13A C1F H23B 105.1 . . ?
C1F C2F H2FA 109.5 . . ?
C1F C2F H2FB 109.5 . . ?
H2FA C2F H2FB 109.5 . . ?
C1F C2F H2FC 109.5 . . ?
H2FA C2F H2FC 109.5 . . ?
H2FB C2F H2FC 109.5 . . ?
C1G O1G H1G 109.5 . . ?
C2G C1G O1G 136(3) . . ?
C2G C1G H1GA 103.3 . . ?
O1G C1G H1GA 103.3 . . ?
C2G C1G H1GB 103.3 . . ?
O1G C1G H1GB 103.3 . . ?
H1GA C1G H1GB 105.2 . . ?
C1G C2G H2GA 109.5 . . ?
C1G C2G H2GB 109.5 . . ?
H2GA C2G H2GB 109.5 . . ?
C1G C2G H2GC 109.5 . . ?
H2GA C2G H2GC 109.5 . . ?
H2GB C2G H2GC 109.5 . . ?
H11W O1W H21W 116.8 . . ?
H12W O2W H22W 113.7 . . ?
H13W O3W H23W 115.5 . . ?
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
Cu1 O11 1.961(3) . ?
Cu1 O22 1.969(3) . ?
Cu1 O21 2.056(4) . ?
Cu1 O23 2.107(4) . ?
Cu1 O12 2.175(4) . ?
Cu1 O13 2.178(4) . ?
N11 C51 1.339(7) . ?
N11 O11 1.342(5) . ?
N11 C11 1.363(7) . ?
N21 O21 1.339(6) . ?
N21 C101 1.363(8) . ?
N21 C61 1.366(7) . ?
C11 C21 1.401(8) . ?
C11 C61 1.476(9) . ?
C21 C31 1.360(9) . ?
C21 H21 0.9500 . ?
C31 C41 1.386(9) . ?
C31 H31 0.9500 . ?
C41 C51 1.384(8) . ?
C41 H41 0.9500 . ?
C51 H51 0.9500 . ?
C61 C71 1.379(8) . ?
C71 C81 1.382(10) . ?
C71 H71 0.9500 . ?
C81 C91 1.388(10) . ?
C81 H81 0.9500 . ?
C91 C101 1.368(9) . ?
C91 H91 0.9500 . ?
C101 H101 0.9500 . ?
N12 C52 1.338(6) . ?
N12 O12 1.338(5) . ?
N12 C12 1.362(6) . ?
N22 O22 1.336(5) . ?
N22 C62 1.347(7) . ?
N22 C102 1.350(7) . ?
C12 C22 1.370(7) . ?
C12 C62 1.475(7) . ?
C22 C32 1.405(7) . ?
C22 H22 0.9500 . ?
C32 C42 1.372(8) . ?
C32 H32 0.9500 . ?
C42 C52 1.374(8) . ?
C42 H42 0.9500 . ?
C52 H52 0.9500 . ?
C62 C72 1.388(7) . ?
C72 C82 1.391(8) . ?
C72 H72 0.9500 . ?
C82 C92 1.372(8) . ?
C82 H82 0.9500 . ?
C92 C102 1.379(8) . ?
C92 H92 0.9500 . ?
C102 H102 0.9500 . ?
N13 O13 1.329(6) . ?
N13 C53 1.343(7) . ?
N13 C13 1.373(7) . ?
N23 O23 1.344(5) . ?
N23 C103 1.353(7) . ?
N23 C63 1.357(7) . ?
C13 C23 1.400(8) . ?
C13 C63 1.478(8) . ?
C23 C33 1.342(10) . ?
C23 H23 0.9500 . ?
C33 C43 1.390(10) . ?
C33 H33 0.9500 . ?
C43 C53 1.361(9) . ?
C43 H43 0.9500 . ?
C53 H53 0.9500 . ?
C63 C73 1.374(8) . ?
C73 C83 1.391(9) . ?
C73 H73 0.9500 . ?
C83 C93 1.382(8) . ?
C83 H83 0.9500 . ?
C93 C103 1.366(8) . ?
C93 H93 0.9500 . ?
C103 H103 0.9500 . ?
Cu2 O26 1.950(4) . ?
Cu2 O24 1.966(4) . ?
Cu2 O16 1.990(4) . ?
Cu2 O15 1.991(4) . ?
Cu2 O14 2.254(4) . ?
Cu2 O25 2.276(4) . ?
N14 O14 1.316(6) . ?
N14 C54 1.352(8) . ?
N14 C14 1.364(7) . ?
N24 C104 1.337(8) . ?
N24 O24 1.338(5) . ?
N24 C64 1.358(7) . ?
C14 C24 1.390(8) . ?
C14 C64 1.468(8) . ?
C24 C34 1.371(10) . ?
C24 H24 0.9500 . ?
C34 C44 1.368(10) . ?
C34 H34 0.9500 . ?
C44 C54 1.393(9) . ?
C44 H44 0.9500 . ?
C54 H54 0.9500 . ?
C64 C74 1.373(7) . ?
C74 C84 1.395(9) . ?
C74 H74 0.9500 . ?
C84 C94 1.357(10) . ?
C84 H84 0.9500 . ?
C94 C104 1.383(8) . ?
C94 H94 0.9500 . ?
C104 H104 0.9500 . ?
N15 O15 1.335(5) . ?
N15 C55 1.359(7) . ?
N15 C15 1.360(7) . ?
N25 O25 1.326(7) . ?
N25 C105 1.334(8) . ?
N25 C65 1.374(7) . ?
C15 C25 1.373(8) . ?
C15 C65 1.492(8) . ?
C25 C35 1.401(10) . ?
C25 H25 0.9500 . ?
C35 C45 1.390(11) . ?
C35 H35 0.9500 . ?
C45 C55 1.350(9) . ?
C45 H45 0.9500 . ?
C55 H55 0.9500 . ?
C65 C75 1.365(9) . ?
C75 C85 1.389(8) . ?
C75 H75 0.9500 . ?
C85 C95 1.378(10) . ?
C85 H85 0.9500 . ?
C95 C105 1.363(11) . ?
C95 H95 0.9500 . ?
C105 H105 0.9500 . ?
N16 C56 1.309(9) . ?
N16 O16 1.345(6) . ?
N16 C16 1.387(9) . ?
N26 O26 1.341(7) . ?
N26 C106 1.349(9) . ?
N26 C66 1.359(8) . ?
C16 C26 1.369(9) . ?
C16 C66 1.437(10) . ?
C26 C36 1.389(12) . ?
C26 H26 0.9500 . ?
C36 C46 1.381(12) . ?
C36 H36 0.9500 . ?
C46 C56 1.402(9) . ?
C46 H46 0.9500 . ?
C56 H56 0.9500 . ?
C66 C76 1.407(11) . ?
C76 C86 1.404(13) . ?
C76 H76 0.9500 . ?
C86 C96 1.346(12) . ?
C86 H86 0.9500 . ?
C96 C106 1.405(11) . ?
C96 H96 0.9500 . ?
C106 H106 0.9500 . ?
N1A O3A 1.206(8) . ?
N1A O2A 1.237(7) . ?
N1A O1A 1.327(9) . ?
N1B O3B 1.153(9) . ?
N1B O1B 1.225(8) . ?
N1B O2B 1.271(9) . ?
N1C O1C 1.236(8) . ?
N1C O2C 1.270(9) . ?
N1C O3C 1.325(9) . ?
N1D O2D 1.11(3) . ?
N1D O3D 1.19(2) . ?
N1D O2E 1.22(2) . ?
N1D O1E 1.216(13) . ?
N1D O1D 1.269(19) . ?
N1D O3E 1.34(2) . ?
O1F C1F 1.441(9) . ?
O1F H1F 0.8400 . ?
C1F C2F 1.46(3) . ?
C1F H13A 0.9900 . ?
C1F H23B 0.9900 . ?
C2F H2FA 0.9800 . ?
C2F H2FB 0.9800 . ?
C2F H2FC 0.9800 . ?
O1G C1G 1.34(3) . ?
O1G H1G 0.8400 . ?
C1G C2G 1.19(3) . ?
C1G H1GA 0.9900 . ?
C1G H1GB 0.9900 . ?
C2G H2GA 0.9800 . ?
C2G H2GB 0.9800 . ?
C2G H2GC 0.9800 . ?
O1W H11W 0.8886 . ?
O1W H21W 0.9168 . ?
O2W H12W 0.8608 . ?
O2W H22W 0.8601 . ?
O3W H13W 0.8607 . ?
O3W H23W 0.8607 . ?
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
_geom_hbond_publ_flag
C21 H21 O14 0.95 2.36 3.153(7) 141.2 4_565 yes
C51 H51 N23 0.95 2.68 3.420(7) 135.5 3_656 yes
C51 H51 O23 0.95 2.43 3.359(7) 165.5 3_656 yes
C101 H101 O2B 0.95 2.61 3.283(10) 128.6 . yes
C101 H101 O3B 0.95 2.49 3.436(9) 173.2 . yes
C22 H22 O3D^a 0.95 2.55 3.35(2) 141.5 . yes
C22 H22 O2E^b 0.95 2.45 3.18(2) 133.9 . yes
C22 H22 O3E^b 0.95 2.64 3.222(17) 120.0 . yes
C42 H42 O11 0.95 2.44 3.099(6) 126.0 3_656 yes
C52 H52 O23 0.95 2.53 3.481(6) 174.5 3_656 yes
C72 H72 O2W^b 0.95 2.50 3.170(9) 127.6 2_545 yes
C102 H102 O3B 0.95 2.24 3.118(9) 153.1 . yes
C23 H23 O3C 0.95 2.61 3.284(8) 128.3 4_666 yes
C43 H43 O1C 0.95 2.61 3.506(9) 157.1 2_645 yes
C43 H43 O2C 0.95 2.58 3.364(10) 139.8 2_645 yes
C53 H53 O2W^b 0.95 2.44 3.132(10) 129.6 2_645 yes
C73 H73 O15 0.95 2.35 3.075(7) 132.2 . yes
C93 H93 O1D^a 0.95 2.54 3.33(2) 141.0 . yes
C93 H93 O1E^b 0.95 2.52 3.159(16) 124.7 . yes
C24 H24 O2A 0.95 2.46 3.147(8) 128.9 4_666 yes
C54 H54 O3D^a 0.95 2.47 3.37(2) 157.3 1_655 yes
C54 H54 O2E^b 0.95 2.35 3.266(18) 161.1 1_655 yes
C74 H74 O21 0.95 2.24 3.041(8) 141.8 4_666 yes
C94 H94 O3C 0.95 2.65 3.358(8) 131.9 3_666 yes
C104 H104 O1B 0.95 2.31 3.222(10) 159.7 3_666 yes
C25 H25 O2B 0.95 2.42 3.341(11) 162.6 . yes
C55 H55 O3D^a 0.95 2.11 3.05(2) 172.6 1_655 yes
C55 H55 O2E^b 0.95 2.50 3.44(2) 173.3 1_655 yes
C75 H75 O22 0.95 2.60 3.317(8) 132.8 . yes
C75 H75 O13 0.95 2.32 3.179(7) 150.3 . yes
C105 H105 O1B 0.95 2.33 3.225(10) 157.7 3_666 yes
C26 H26 O26 0.95 2.52 3.133(8) 122.8 3_766 yes
C56 H56 O1B 0.95 2.60 3.530(11) 167.8 3_666 yes
C76 H76 O3A 0.95 2.57 3.145(12) 119.1 3_666 yes
C106 H106 N1D 0.95 2.46 3.280(9) 144.5 1_655 yes
C106 H106 O1D^a 0.95 2.61 3.39(3) 139.5 1_655 yes
C106 H106 O3D^a 0.95 2.39 3.31(2) 164.6 1_655 yes
C106 H106 O1E^b 0.95 2.49 3.111(17) 123.0 1_655 yes
C106 H106 O2E^b 0.95 2.62 3.56(2) 171.3 1_655 yes
O1F H1F O2C 0.84 2.38 3.104(15) 144.4 . yes
O1F H1F O1W^b 0.84 2.22 2.888(18) 136.2 . yes
C1F H13A O1W^b 0.99 2.51 3.07(3) 115.4 . yes
C2F H2FC O1D^a 0.98 2.49 3.03(4) 114.5 4_665 yes
O1G^a H1G^a O1A 0.84 2.06 2.879(14) 163.6 4_666 yes
C1G^a H1GA^a N24 0.99 2.62 3.44(2) 140.6 . yes
C2G^a H2GC^a O2C 0.98 2.33 3.289(19) 165.3 3_666 yes
O1W^b H11W^b N1C 0.89 2.56 3.233(15) 133.3 . yes
O1W^b H11W^b O2C 0.89 2.09 2.860(15) 145.1 . yes
O1W^b H11W^b O3C 0.89 2.45 2.957(15) 116.8 . yes
O1W^b H11W^b O1F 0.89 2.34 2.888(18) 120.2 . yes
O1W^b H21W^b O2B 0.92 2.25 3.086(15) 151.6 . yes
O2W^b H12W^b O2C 0.86 1.70 2.533(15) 161.8 . yes
O2W^b H22W^b O3W^b 0.86 2.39 3.23(2) 164.5 3_666 yes
O3W^b H23W^b O1A 0.86 2.53 3.18(3) 132.7 4_666 yes
