#------------------------------------------------------------------------------
#$Date: 2025-08-22 15:50:14 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301863 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/20/54/7205404.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_7205404
loop_
_publ_author_name
'Saha, Rajat'
'Biswas, Susobhan'
'Mostafa, Golam'
_publ_section_title
;
 pH-Triggered construction of NLO active CMOFs: change in
 supramolecular assembly, water clusters, helical architectures and
 their properties
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              1018
_journal_paper_doi               10.1039/c0ce00505c
_journal_volume                  13
_journal_year                    2011
_chemical_absolute_configuration L
_chemical_formula_moiety         'C28 H20 Cu2 N4 O7, 8(H2 O)'
_chemical_formula_sum            'C28 H36 Cu2 N4 O15'
_chemical_formula_weight         795.69
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 102.56(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.161(2)
_cell_length_b                   22.009(4)
_cell_length_c                   10.675(3)
_cell_measurement_reflns_used    6426
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.63
_cell_measurement_theta_min      2.91
_cell_volume                     1642.2(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Ortep-3 for windows (Farrugia, 1997)'
_computing_publication_material  'Platon99 (Spek, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_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  0.0446
_diffrn_reflns_av_sigmaI/netI    0.0766
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11140
_diffrn_reflns_theta_full        29.63
_diffrn_reflns_theta_max         29.63
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    1.373
_exptl_absorpt_correction_T_max  0.876
_exptl_absorpt_correction_T_min  .603
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Whisker
_exptl_crystal_F_000             820
_exptl_crystal_size_max          .29
_exptl_crystal_size_mid          .22
_exptl_crystal_size_min          .14
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.021(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.894
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         6426
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.893
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0387
_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)+(0.0351P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0844
_refine_ls_wR_factor_ref         0.0926
_reflns_number_gt                4185
_reflns_number_total             6426
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00505C.TXT
_cod_data_source_block           gs6
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7205404
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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
Cu1 Cu 0.35602(7) 0.70038(2) 0.96111(6) 0.04713(15) Uani 1 1 d . . .
Cu2 Cu 0.65268(7) 0.61991(2) 0.79227(6) 0.04553(14) Uani 1 1 d . . .
O1 O 0.3816(5) 0.78759(17) 0.9406(4) 0.0554(9) Uani 1 1 d . . .
O1W O 0.8946(4) 0.63111(14) 0.6900(3) 0.0540(9) Uani 1 1 d . . .
H1W1 H 0.9882 0.6561 0.7261 0.081 Uiso 1 1 d R . .
H2W1 H 0.9488 0.6042 0.6472 0.081 Uiso 1 1 d R . .
O2 O 0.3882(5) 0.85057(15) 0.7798(4) 0.0645(9) Uani 1 1 d . . .
O3 O 0.1843(4) 0.70538(18) 0.7986(3) 0.0461(8) Uani 1 1 d . . .
O4 O 0.5799(4) 0.70255(16) 0.7970(3) 0.0468(7) Uani 1 1 d . . .
O5 O 0.4467(4) 0.61308(15) 0.6406(3) 0.0515(8) Uani 1 1 d . . .
O6 O 0.2486(5) 0.67159(16) 0.5007(4) 0.0626(10) Uani 1 1 d . . .
N1 N 0.4917(5) 0.6994(2) 1.1451(4) 0.0469(8) Uani 1 1 d . . .
N2 N 0.3457(5) 0.61031(19) 0.9895(4) 0.0477(10) Uani 1 1 d . . .
N3 N 0.8185(5) 0.6223(2) 0.9725(4) 0.0460(9) Uani 1 1 d . . .
N4 N 0.6828(5) 0.52976(18) 0.8204(4) 0.0472(10) Uani 1 1 d . . .
C1 C 0.5647(7) 0.7458(3) 1.2191(5) 0.0558(13) Uani 1 1 d . . .
H1 H 0.5539 0.7848 1.1845 0.067 Uiso 1 1 calc R . .
C2 C 0.6582(7) 0.7377(3) 1.3487(6) 0.0653(15) Uani 1 1 d . . .
H2 H 0.7090 0.7709 1.3984 0.078 Uiso 1 1 calc R . .
C3 C 0.6736(8) 0.6805(3) 1.4007(6) 0.0656(16) Uani 1 1 d . . .
H3 H 0.7344 0.6747 1.4861 0.079 Uiso 1 1 calc R . .
C4 C 0.5972(6) 0.6306(3) 1.3245(5) 0.0562(14) Uani 1 1 d . . .
C5 C 0.5075(6) 0.6422(2) 1.1965(5) 0.0486(12) Uani 1 1 d . . .
C6 C 0.4307(6) 0.5945(2) 1.1125(5) 0.0468(11) Uani 1 1 d . . .
C7 C 0.4439(7) 0.5344(2) 1.1562(6) 0.0567(14) Uani 1 1 d . . .
C8 C 0.5351(8) 0.5229(3) 1.2876(6) 0.0696(16) Uani 1 1 d . . .
H8 H 0.5450 0.4833 1.3184 0.083 Uiso 1 1 calc R . .
C9 C 0.6067(8) 0.5691(3) 1.3673(6) 0.0678(16) Uani 1 1 d . . .
H9 H 0.6637 0.5605 1.4523 0.081 Uiso 1 1 calc R . .
C10 C 0.3666(7) 0.4890(2) 1.0687(6) 0.0633(15) Uani 1 1 d . . .
H10 H 0.3727 0.4485 1.0938 0.076 Uiso 1 1 calc R . .
C11 C 0.2814(7) 0.5051(2) 0.9452(6) 0.0618(14) Uani 1 1 d . . .
H11 H 0.2319 0.4752 0.8857 0.074 Uiso 1 1 calc R . .
C12 C 0.2690(7) 0.5661(2) 0.9087(5) 0.0531(12) Uani 1 1 d . . .
H12 H 0.2056 0.5762 0.8257 0.064 Uiso 1 1 calc R . .
C13 C 0.8876(6) 0.6701(2) 1.0455(5) 0.0517(13) Uani 1 1 d . . .
H13 H 0.8648 0.7090 1.0112 0.062 Uiso 1 1 calc R . .
C14 C 0.9920(7) 0.6639(3) 1.1704(5) 0.0598(14) Uani 1 1 d . . .
H14 H 1.0404 0.6981 1.2174 0.072 Uiso 1 1 calc R . .
C15 C 1.0241(7) 0.6073(3) 1.2247(5) 0.0580(14) Uani 1 1 d . . .
H15 H 1.0909 0.6029 1.3092 0.070 Uiso 1 1 calc R . .
C16 C 0.9540(7) 0.5559(2) 1.1502(5) 0.0523(13) Uani 1 1 d . . .
C17 C 0.8528(7) 0.5660(2) 1.0240(5) 0.0482(12) Uani 1 1 d . . .
C18 C 0.7801(6) 0.5163(2) 0.9419(5) 0.0468(11) Uani 1 1 d . . .
C19 C 0.8093(7) 0.4566(2) 0.9881(5) 0.0526(12) Uani 1 1 d . . .
C20 C 0.9114(8) 0.4470(3) 1.1186(6) 0.0696(16) Uani 1 1 d . . .
H20 H 0.9311 0.4077 1.1505 0.084 Uiso 1 1 calc R . .
C21 C 0.9785(7) 0.4945(3) 1.1948(6) 0.0637(14) Uani 1 1 d . . .
H21 H 1.0427 0.4872 1.2790 0.076 Uiso 1 1 calc R . .
C22 C 0.7341(8) 0.4101(2) 0.9017(7) 0.0692(16) Uani 1 1 d . . .
H22 H 0.7493 0.3697 0.9277 0.083 Uiso 1 1 calc R . .
C23 C 0.6394(9) 0.4238(2) 0.7805(7) 0.0709(16) Uani 1 1 d . . .
H23 H 0.5913 0.3930 0.7228 0.085 Uiso 1 1 calc R . .
C24 C 0.6151(7) 0.4845(2) 0.7436(6) 0.0583(13) Uani 1 1 d . . .
H24 H 0.5479 0.4934 0.6609 0.070 Uiso 1 1 calc R . .
C25 C 0.3486(6) 0.8007(2) 0.8215(5) 0.0494(12) Uani 1 1 d . . .
C26 C 0.2713(6) 0.7485(2) 0.7313(4) 0.0450(11) Uani 1 1 d . . .
H26 H 0.1779 0.7637 0.6568 0.054 Uiso 1 1 calc R . .
C27 C 0.4391(5) 0.71919(18) 0.6879(4) 0.0428(10) Uani 1 1 d . . .
H27 H 0.4946 0.7492 0.6388 0.051 Uiso 1 1 calc R . .
C28 C 0.3719(7) 0.6647(2) 0.6011(5) 0.0489(12) Uani 1 1 d . . .
O2W O 1.1316(5) 0.28000(15) 1.1970(4) 0.0696(11) Uani 1 1 d . . .
H1W2 H 1.0310 0.2571 1.1984 0.104 Uiso 1 1 d R . .
H2W2 H 1.2279 0.2547 1.1991 0.104 Uiso 1 1 d R . .
O3W O 0.7801(7) 0.2839(2) 0.6277(5) 0.0973(14) Uani 1 1 d . . .
H1W3 H 0.8926 0.2990 0.6604 0.146 Uiso 1 1 d R . .
H2W3 H 0.7961 0.2492 0.5924 0.146 Uiso 1 1 d R . .
O4W O 1.0452(9) 0.4285(2) 0.5451(5) 0.1230(19) Uani 1 1 d . . .
H1W4 H 1.1114 0.4097 0.4966 0.185 Uiso 1 1 d R . .
H2W4 H 0.9270 0.4153 0.5222 0.185 Uiso 1 1 d R . .
O5W O 1.0971(7) 0.3494(2) 0.7429(5) 0.1165(17) Uani 1 1 d . . .
H1W5 H 1.0962 0.3815 0.6958 0.175 Uiso 1 1 d R . .
H2W5 H 1.1469 0.3587 0.8221 0.175 Uiso 1 1 d R . .
O6W O 1.2396(7) 0.3684(3) 0.3925(6) 0.132(2) Uani 1 1 d . . .
H1W6 H 1.2077 0.3416 0.3337 0.198 Uiso 1 1 d R . .
H2W6 H 1.3613 0.3725 0.4134 0.198 Uiso 1 1 d R . .
O7W O 1.0666(6) 0.5501(2) 0.5588(5) 0.1121(18) Uani 1 1 d . . .
H1W7 H 1.1832 0.5642 0.5829 0.168 Uiso 1 1 d R . .
H2W7 H 1.0746 0.5105 0.5561 0.168 Uiso 1 1 d R . .
O8W O 1.2292(6) 0.34591(19) 1.0003(4) 0.0847(13) Uani 1 1 d . . .
H1W8 H 1.3483 0.3318 1.0095 0.127 Uiso 1 1 d R . .
H2W8 H 1.1838 0.3269 1.0614 0.127 Uiso 1 1 d R . .
O9W O 0.6632(7) 0.3845(2) 0.4666(4) 0.1021(16) Uani 1 1 d . . .
H1W9 H 0.6461 0.3735 0.3870 0.153 Uiso 1 1 d R . .
H2W9 H 0.7005 0.3534 0.5152 0.153 Uiso 1 1 d 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'
Cu Cu 0.3201 1.2651 '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'
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
O3 Cu1 O1 84.14(16) . . ?
O3 Cu1 N1 168.79(14) . . ?
O1 Cu1 N1 94.83(17) . . ?
O3 Cu1 N2 99.04(17) . . ?
O1 Cu1 N2 176.49(15) . . ?
N1 Cu1 N2 82.35(19) . . ?
O4 Cu2 O5 86.17(14) . . ?
O4 Cu2 N4 164.51(14) . . ?
O5 Cu2 N4 94.89(16) . . ?
O4 Cu2 N3 93.30(16) . . ?
O5 Cu2 N3 166.56(14) . . ?
N4 Cu2 N3 82.09(19) . . ?
O4 Cu2 O1W 98.80(12) . . ?
O5 Cu2 O1W 97.41(12) . . ?
N4 Cu2 O1W 96.39(13) . . ?
N3 Cu2 O1W 95.94(13) . . ?
C25 O1 Cu1 109.5(3) . . ?
Cu2 O1W H1W1 116.4 . . ?
Cu2 O1W H2W1 130.1 . . ?
H1W1 O1W H2W1 105.3 . . ?
C26 O3 Cu1 103.5(3) . . ?
C27 O4 Cu2 112.2(3) . . ?
C28 O5 Cu2 113.0(3) . . ?
C1 N1 C5 118.9(5) . . ?
C1 N1 Cu1 128.5(4) . . ?
C5 N1 Cu1 112.7(4) . . ?
C12 N2 C6 118.0(4) . . ?
C12 N2 Cu1 130.2(4) . . ?
C6 N2 Cu1 111.9(3) . . ?
C13 N3 C17 118.1(4) . . ?
C13 N3 Cu2 129.6(4) . . ?
C17 N3 Cu2 112.2(4) . . ?
C24 N4 C18 118.1(5) . . ?
C24 N4 Cu2 129.9(4) . . ?
C18 N4 Cu2 111.8(3) . . ?
N1 C1 C2 121.8(5) . . ?
N1 C1 H1 119.1 . . ?
C2 C1 H1 119.1 . . ?
C3 C2 C1 119.5(6) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C2 C3 C4 119.8(6) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 117.5(5) . . ?
C5 C4 C9 117.7(5) . . ?
C3 C4 C9 124.8(6) . . ?
N1 C5 C4 122.6(5) . . ?
N1 C5 C6 116.2(5) . . ?
C4 C5 C6 121.2(5) . . ?
N2 C6 C7 123.0(5) . . ?
N2 C6 C5 116.9(4) . . ?
C7 C6 C5 120.1(5) . . ?
C10 C7 C6 117.7(5) . . ?
C10 C7 C8 123.9(5) . . ?
C6 C7 C8 118.4(5) . . ?
C9 C8 C7 120.8(5) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C8 C9 C4 121.8(6) . . ?
C8 C9 H9 119.1 . . ?
C4 C9 H9 119.1 . . ?
C11 C10 C7 119.2(5) . . ?
C11 C10 H10 120.4 . . ?
C7 C10 H10 120.4 . . ?
C10 C11 C12 120.2(5) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
N2 C12 C11 121.9(5) . . ?
N2 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
N3 C13 C14 122.4(5) . . ?
N3 C13 H13 118.8 . . ?
C14 C13 H13 118.8 . . ?
C15 C14 C13 120.2(5) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 118.9(5) . . ?
C14 C15 H15 120.6 . . ?
C16 C15 H15 120.6 . . ?
C17 C16 C15 117.5(5) . . ?
C17 C16 C21 118.0(5) . . ?
C15 C16 C21 124.5(5) . . ?
N3 C17 C16 123.0(5) . . ?
N3 C17 C18 116.2(5) . . ?
C16 C17 C18 120.9(5) . . ?
N4 C18 C19 122.9(5) . . ?
N4 C18 C17 117.4(4) . . ?
C19 C18 C17 119.7(5) . . ?
C18 C19 C22 116.5(5) . . ?
C18 C19 C20 118.9(5) . . ?
C22 C19 C20 124.6(5) . . ?
C21 C20 C19 120.6(5) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C20 C21 C16 122.0(6) . . ?
C20 C21 H21 119.0 . . ?
C16 C21 H21 119.0 . . ?
C23 C22 C19 120.3(5) . . ?
C23 C22 H22 119.9 . . ?
C19 C22 H22 119.9 . . ?
C22 C23 C24 119.2(5) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 H23 120.4 . . ?
N4 C24 C23 123.0(6) . . ?
N4 C24 H24 118.5 . . ?
C23 C24 H24 118.5 . . ?
O2 C25 O1 123.5(5) . . ?
O2 C25 C26 121.3(5) . . ?
O1 C25 C26 115.0(4) . . ?
O3 C26 C27 109.6(3) . . ?
O3 C26 C25 108.9(4) . . ?
C27 C26 C25 108.0(3) . . ?
O3 C26 H26 110.1 . . ?
C27 C26 H26 110.1 . . ?
C25 C26 H26 110.1 . . ?
O4 C27 C26 109.2(4) . . ?
O4 C27 C28 111.8(4) . . ?
C26 C27 C28 110.6(3) . . ?
O4 C27 H27 108.4 . . ?
C26 C27 H27 108.4 . . ?
C28 C27 H27 108.4 . . ?
O6 C28 O5 123.9(4) . . ?
O6 C28 C27 120.0(4) . . ?
O5 C28 C27 116.1(4) . . ?
H1W2 O2W H2W2 106.0 . . ?
H1W3 O3W H2W3 108.1 . . ?
H1W4 O4W H2W4 106.9 . . ?
H1W5 O5W H2W5 108.8 . . ?
H1W6 O6W H2W6 111.0 . . ?
H1W7 O7W H2W7 107.3 . . ?
H1W8 O8W H2W8 104.3 . . ?
H1W9 O9W H2W9 109.1 . . ?
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 O3 1.899(3) . ?
Cu1 O1 1.945(4) . ?
Cu1 N1 1.993(4) . ?
Cu1 N2 2.009(4) . ?
Cu2 O4 1.896(3) . ?
Cu2 O5 1.944(3) . ?
Cu2 N4 2.011(4) . ?
Cu2 N3 2.029(4) . ?
Cu2 O1W 2.253(3) . ?
O1 C25 1.275(6) . ?
O1W H1W1 0.8871 . ?
O1W H2W1 0.8879 . ?
O2 C25 1.240(6) . ?
O3 C26 1.414(5) . ?
O4 C27 1.413(5) . ?
O5 C28 1.288(6) . ?
O6 C28 1.241(6) . ?
N1 C1 1.327(6) . ?
N1 C5 1.369(6) . ?
N2 C12 1.337(6) . ?
N2 C6 1.367(6) . ?
N3 C13 1.340(6) . ?
N3 C17 1.356(6) . ?
N4 C24 1.314(6) . ?
N4 C18 1.365(6) . ?
C1 C2 1.411(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.370(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.404(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.400(7) . ?
C4 C9 1.425(8) . ?
C5 C6 1.412(7) . ?
C6 C7 1.399(7) . ?
C7 C10 1.397(8) . ?
C7 C8 1.435(8) . ?
C8 C9 1.353(8) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C11 1.373(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.395(7) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.386(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.371(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.411(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.401(7) . ?
C16 C21 1.431(7) . ?
C17 C18 1.427(7) . ?
C18 C19 1.403(6) . ?
C19 C22 1.405(8) . ?
C19 C20 1.441(8) . ?
C20 C21 1.348(8) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.358(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.394(7) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.525(6) . ?
C26 C27 1.521(6) . ?
C26 H26 0.9800 . ?
C27 C28 1.528(6) . ?
C27 H27 0.9800 . ?
O2W H1W2 0.8819 . ?
O2W H2W2 0.8827 . ?
O3W H1W3 0.8712 . ?
O3W H2W3 0.8701 . ?
O4W H1W4 0.8779 . ?
O4W H2W4 0.8778 . ?
O5W H1W5 0.8663 . ?
O5W H2W5 0.8676 . ?
O6W H1W6 0.8554 . ?
O6W H2W6 0.8561 . ?
O7W H1W7 0.8754 . ?
O7W H2W7 0.8743 . ?
O8W H1W8 0.8927 . ?
O8W H2W8 0.8934 . ?
O9W H1W9 0.8663 . ?
O9W H2W9 0.8653 . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Cu1 O1 C25 -27.3(3) . . . . ?
N1 Cu1 O1 C25 163.9(3) . . . . ?
N2 Cu1 O1 C25 127(3) . . . . ?
O1 Cu1 O3 C26 38.4(3) . . . . ?
N1 Cu1 O3 C26 123.7(9) . . . . ?
N2 Cu1 O3 C26 -140.1(3) . . . . ?
O5 Cu2 O4 C27 -6.9(3) . . . . ?
N4 Cu2 O4 C27 -101.4(6) . . . . ?
N3 Cu2 O4 C27 -173.4(3) . . . . ?
O1W Cu2 O4 C27 90.0(3) . . . . ?
O4 Cu2 O5 C28 8.2(3) . . . . ?
N4 Cu2 O5 C28 172.7(3) . . . . ?
N3 Cu2 O5 C28 96.3(9) . . . . ?
O1W Cu2 O5 C28 -90.2(3) . . . . ?
O3 Cu1 N1 C1 -82.9(11) . . . . ?
O1 Cu1 N1 C1 1.3(4) . . . . ?
N2 Cu1 N1 C1 179.2(4) . . . . ?
O3 Cu1 N1 C5 97.2(11) . . . . ?
O1 Cu1 N1 C5 -178.6(3) . . . . ?
N2 Cu1 N1 C5 -0.7(3) . . . . ?
O3 Cu1 N2 C12 10.7(4) . . . . ?
O1 Cu1 N2 C12 -144(3) . . . . ?
N1 Cu1 N2 C12 179.4(4) . . . . ?
O3 Cu1 N2 C6 -168.6(3) . . . . ?
O1 Cu1 N2 C6 37(3) . . . . ?
N1 Cu1 N2 C6 0.1(3) . . . . ?
O4 Cu2 N3 C13 -16.4(4) . . . . ?
O5 Cu2 N3 C13 -103.7(9) . . . . ?
N4 Cu2 N3 C13 178.5(4) . . . . ?
O1W Cu2 N3 C13 82.8(4) . . . . ?
O4 Cu2 N3 C17 160.4(3) . . . . ?
O5 Cu2 N3 C17 73.0(9) . . . . ?
N4 Cu2 N3 C17 -4.8(3) . . . . ?
O1W Cu2 N3 C17 -100.4(3) . . . . ?
O4 Cu2 N4 C24 106.8(7) . . . . ?
O5 Cu2 N4 C24 13.5(4) . . . . ?
N3 Cu2 N4 C24 -179.7(4) . . . . ?
O1W Cu2 N4 C24 -84.6(4) . . . . ?
O4 Cu2 N4 C18 -68.9(7) . . . . ?
O5 Cu2 N4 C18 -162.2(3) . . . . ?
N3 Cu2 N4 C18 4.6(3) . . . . ?
O1W Cu2 N4 C18 99.7(3) . . . . ?
C5 N1 C1 C2 0.2(7) . . . . ?
Cu1 N1 C1 C2 -179.7(3) . . . . ?
N1 C1 C2 C3 -0.5(8) . . . . ?
C1 C2 C3 C4 0.3(8) . . . . ?
C2 C3 C4 C5 0.1(7) . . . . ?
C2 C3 C4 C9 179.1(5) . . . . ?
C1 N1 C5 C4 0.2(7) . . . . ?
Cu1 N1 C5 C4 -179.9(3) . . . . ?
C1 N1 C5 C6 -178.7(4) . . . . ?
Cu1 N1 C5 C6 1.2(5) . . . . ?
C3 C4 C5 N1 -0.4(7) . . . . ?
C9 C4 C5 N1 -179.5(4) . . . . ?
C3 C4 C5 C6 178.5(4) . . . . ?
C9 C4 C5 C6 -0.6(7) . . . . ?
C12 N2 C6 C7 1.2(6) . . . . ?
Cu1 N2 C6 C7 -179.4(3) . . . . ?
C12 N2 C6 C5 -178.9(4) . . . . ?
Cu1 N2 C6 C5 0.5(5) . . . . ?
N1 C5 C6 N2 -1.2(6) . . . . ?
C4 C5 C6 N2 179.9(4) . . . . ?
N1 C5 C6 C7 178.8(4) . . . . ?
C4 C5 C6 C7 -0.2(7) . . . . ?
N2 C6 C7 C10 0.3(7) . . . . ?
C5 C6 C7 C10 -179.6(5) . . . . ?
N2 C6 C7 C8 -179.6(4) . . . . ?
C5 C6 C7 C8 0.5(6) . . . . ?
C10 C7 C8 C9 -179.9(5) . . . . ?
C6 C7 C8 C9 0.0(7) . . . . ?
C7 C8 C9 C4 -0.8(8) . . . . ?
C5 C4 C9 C8 1.1(7) . . . . ?
C3 C4 C9 C8 -178.0(5) . . . . ?
C6 C7 C10 C11 -0.2(7) . . . . ?
C8 C7 C10 C11 179.6(4) . . . . ?
C7 C10 C11 C12 -1.3(7) . . . . ?
C6 N2 C12 C11 -2.8(7) . . . . ?
Cu1 N2 C12 C11 177.9(3) . . . . ?
C10 C11 C12 N2 3.0(7) . . . . ?
C17 N3 C13 C14 0.1(6) . . . . ?
Cu2 N3 C13 C14 176.7(3) . . . . ?
N3 C13 C14 C15 -1.6(8) . . . . ?
C13 C14 C15 C16 1.8(7) . . . . ?
C14 C15 C16 C17 -0.7(7) . . . . ?
C14 C15 C16 C21 179.6(5) . . . . ?
C13 N3 C17 C16 1.1(6) . . . . ?
Cu2 N3 C17 C16 -176.1(4) . . . . ?
C13 N3 C17 C18 -178.7(4) . . . . ?
Cu2 N3 C17 C18 4.1(5) . . . . ?
C15 C16 C17 N3 -0.8(7) . . . . ?
C21 C16 C17 N3 178.9(4) . . . . ?
C15 C16 C17 C18 179.0(4) . . . . ?
C21 C16 C17 C18 -1.3(7) . . . . ?
C24 N4 C18 C19 -0.5(6) . . . . ?
Cu2 N4 C18 C19 175.8(3) . . . . ?
C24 N4 C18 C17 179.9(4) . . . . ?
Cu2 N4 C18 C17 -3.8(5) . . . . ?
N3 C17 C18 N4 -0.3(6) . . . . ?
C16 C17 C18 N4 179.9(4) . . . . ?
N3 C17 C18 C19 -179.9(4) . . . . ?
C16 C17 C18 C19 0.3(6) . . . . ?
N4 C18 C19 C22 0.6(6) . . . . ?
C17 C18 C19 C22 -179.8(4) . . . . ?
N4 C18 C19 C20 -179.1(4) . . . . ?
C17 C18 C19 C20 0.5(6) . . . . ?
C18 C19 C20 C21 -0.3(7) . . . . ?
C22 C19 C20 C21 -180.0(5) . . . . ?
C19 C20 C21 C16 -0.7(8) . . . . ?
C17 C16 C21 C20 1.5(7) . . . . ?
C15 C16 C21 C20 -178.8(5) . . . . ?
C18 C19 C22 C23 0.2(7) . . . . ?
C20 C19 C22 C23 179.8(5) . . . . ?
C19 C22 C23 C24 -1.0(8) . . . . ?
C18 N4 C24 C23 -0.5(7) . . . . ?
Cu2 N4 C24 C23 -176.0(4) . . . . ?
C22 C23 C24 N4 1.2(8) . . . . ?
Cu1 O1 C25 O2 -166.3(4) . . . . ?
Cu1 O1 C25 C26 8.7(4) . . . . ?
Cu1 O3 C26 C27 75.9(4) . . . . ?
Cu1 O3 C26 C25 -42.0(4) . . . . ?
O2 C25 C26 O3 -161.9(4) . . . . ?
O1 C25 C26 O3 23.0(5) . . . . ?
O2 C25 C26 C27 79.1(5) . . . . ?
O1 C25 C26 C27 -95.9(5) . . . . ?
Cu2 O4 C27 C26 127.3(3) . . . . ?
Cu2 O4 C27 C28 4.7(4) . . . . ?
O3 C26 C27 O4 -64.1(4) . . . . ?
C25 C26 C27 O4 54.4(5) . . . . ?
O3 C26 C27 C28 59.3(5) . . . . ?
C25 C26 C27 C28 177.8(4) . . . . ?
Cu2 O5 C28 O6 174.3(4) . . . . ?
Cu2 O5 C28 C27 -7.4(5) . . . . ?
O4 C27 C28 O6 -179.8(4) . . . . ?
C26 C27 C28 O6 58.4(6) . . . . ?
O4 C27 C28 O5 1.9(6) . . . . ?
C26 C27 C28 O5 -119.9(4) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168354016
