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#$Date: 2023-06-12 12:19:58 +0300 (Mon, 12 Jun 2023) $
#$Revision: 284453 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/73/8107350.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_8107350
loop_
_publ_author_name
'Li, Ji'
'Miao, Mingzhi'
_publ_section_title
;
 The crystal structure of
 (tris(2-benzimidazolylmethyl)amine)-benzoato-copper(II) perchlorate
 monohydrate, CuC31H28N7O7Cl
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              51
_journal_page_last               53
_journal_paper_doi               10.1515/ncrs-2022-0426
_journal_volume                  238
_journal_year                    2023
_chemical_formula_moiety         'C31 H26 Cu N7 O2, Cl O4, H2 O'
_chemical_formula_sum            'C31 H28 Cl Cu N7 O7'
_chemical_formula_weight         709.59
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_cell_angle_alpha                100.297(2)
_cell_angle_beta                 98.411(2)
_cell_angle_gamma                112.774(3)
_cell_formula_units_Z            2
_cell_length_a                   10.1386(6)
_cell_length_b                   12.1155(8)
_cell_length_c                   14.1972(8)
_cell_measurement_reflns_used    9988
_cell_measurement_temperature    250.00
_cell_measurement_theta_max      56.29
_cell_measurement_theta_min      2.83
_cell_volume                     1536.78(17)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2003) [1]'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2003)'
_computing_molecular_graphics    'Diamond (Brandenburg, 2006)[5]'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)[5]'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015) [2-3]'
_computing_structure_solution    'ShelXS (Sheldrick, 2015) [2-3]'
_diffrn_ambient_temperature      250.00
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 Venture Photon III'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0754
_diffrn_reflns_av_unetI/netI     0.0642
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            31453
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         57.171
_diffrn_reflns_theta_min         2.833
_diffrn_source_current           3.57
_diffrn_source_power             0.250
_diffrn_source_voltage           69.95
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.702
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.5330
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, (Sheldrick, 2008) [6]'
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_description       block
_exptl_crystal_F_000             730
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       0.0089(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         6297
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_gt           0.0613
_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)+(0.0605P)²+1.6130P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1370
_refine_ls_wR_factor_ref         0.1519
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4653
_reflns_number_total             6297
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_j_ncrs-2022-0426_suppl.cif
_cod_data_source_block           I
_cod_original_cell_volume        1536.78(16)
_cod_database_code               8107350
_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. 
;
_shelx_estimated_absorpt_t_max   0.705
_shelx_estimated_absorpt_t_min   0.602
_olex2_refinement_description
; 
1. Fixed Uiso 
 At 1.2 times of: 
  All C(H) groups, All C(H,H) groups, All N(H) groups 
 At 1.5 times of: 
  All O(H,H) groups 
2.a Free rotating group: 
 O7(H7B,H7C) 
2.b Secondary CH2 refined with riding coordinates: 
 C9(H9A,H9B), C17(H17A,H17B), C1(H1A,H1B) 
2.c Aromatic/amide H refined with riding coordinates: 
 N5(H5), N7(H7), N3(H3), C15(H15), C14(H14), C13(H13), C12(H12), C23(H23), 
 C22(H22), C21(H21), C20(H20), C7(H7A), C6(H6), C5(H5A), C4(H4), C30(H30), 
 C29(H29), C28(H28), C27(H27), C26(H26) 
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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
C1 C 0.3026(4) 0.5266(3) 0.3699(3) 0.0350(8) Uani 1 1 d . . . . .
H1A H 0.297624 0.443128 0.349122 0.042 Uiso 1 1 calc R U . . .
H1B H 0.206706 0.519292 0.380807 0.042 Uiso 1 1 calc R U . . .
C2 C 0.4204(4) 0.5994(3) 0.4616(3) 0.0326(8) Uani 1 1 d . . . . .
C3 C 0.6344(4) 0.7281(3) 0.5567(3) 0.0332(8) Uani 1 1 d . . . . .
C4 C 0.7797(4) 0.8134(3) 0.5969(3) 0.0402(9) Uani 1 1 d . . . . .
H4 H 0.844504 0.843629 0.557056 0.048 Uiso 1 1 calc R U . . .
C5 C 0.8242(5) 0.8517(4) 0.6989(3) 0.0508(11) Uani 1 1 d . . . . .
H5A H 0.922297 0.908393 0.728621 0.061 Uiso 1 1 calc R U . . .
C6 C 0.7288(5) 0.8092(4) 0.7585(3) 0.0509(11) Uani 1 1 d . . . . .
H6 H 0.763136 0.839019 0.827346 0.061 Uiso 1 1 calc R U . . .
C7 C 0.5849(5) 0.7243(4) 0.7189(3) 0.0453(10) Uani 1 1 d . . . . .
H7A H 0.520112 0.694888 0.759010 0.054 Uiso 1 1 calc R U . . .
C8 C 0.5399(4) 0.6841(3) 0.6169(3) 0.0338(8) Uani 1 1 d . . . . .
C9 C 0.3050(4) 0.7030(3) 0.3081(3) 0.0359(8) Uani 1 1 d . . . . .
H9A H 0.312573 0.734895 0.378061 0.043 Uiso 1 1 calc R U . . .
H9B H 0.203938 0.678292 0.271531 0.043 Uiso 1 1 calc R U . . .
C10 C 0.4109(4) 0.8008(3) 0.2710(3) 0.0324(8) Uani 1 1 d . . . . .
C11 C 0.6102(4) 0.9108(3) 0.2333(3) 0.0347(8) Uani 1 1 d . . . . .
C12 C 0.7501(4) 0.9592(4) 0.2140(3) 0.0444(10) Uani 1 1 d . . . . .
H12 H 0.821665 0.932055 0.235515 0.053 Uiso 1 1 calc R U . . .
C13 C 0.7784(5) 1.0481(4) 0.1623(4) 0.0577(12) Uani 1 1 d . . . . .
H13 H 0.870874 1.081514 0.147311 0.069 Uiso 1 1 calc R U . . .
C14 C 0.6736(5) 1.0898(4) 0.1317(4) 0.0610(13) Uani 1 1 d . . . . .
H14 H 0.697820 1.151439 0.097107 0.073 Uiso 1 1 calc R U . . .
C15 C 0.5357(5) 1.0440(4) 0.1502(3) 0.0507(11) Uani 1 1 d . . . . .
H15 H 0.465434 1.072703 0.129305 0.061 Uiso 1 1 calc R U . . .
C16 C 0.5060(4) 0.9529(3) 0.2014(3) 0.0377(9) Uani 1 1 d . . . . .
C17 C 0.2744(4) 0.5132(4) 0.1923(3) 0.0381(9) Uani 1 1 d . . . . .
H17A H 0.240182 0.556654 0.149512 0.046 Uiso 1 1 calc R U . . .
H17B H 0.189293 0.438679 0.192806 0.046 Uiso 1 1 calc R U . . .
C18 C 0.3853(4) 0.4778(3) 0.1539(3) 0.0346(8) Uani 1 1 d . . . . .
C19 C 0.5974(4) 0.4846(3) 0.1355(3) 0.0331(8) Uani 1 1 d . . . . .
C20 C 0.7452(4) 0.5135(4) 0.1403(3) 0.0415(9) Uani 1 1 d . . . . .
H20 H 0.820159 0.582448 0.187506 0.050 Uiso 1 1 calc R U . . .
C21 C 0.7771(5) 0.4361(4) 0.0726(3) 0.0482(10) Uani 1 1 d . . . . .
H21 H 0.876105 0.453620 0.073284 0.058 Uiso 1 1 calc R U . . .
C22 C 0.6668(5) 0.3330(4) 0.0035(3) 0.0514(11) Uani 1 1 d . . . . .
H22 H 0.693218 0.280833 -0.039373 0.062 Uiso 1 1 calc R U . . .
C23 C 0.5210(5) 0.3053(4) -0.0038(3) 0.0459(10) Uani 1 1 d . . . . .
H23 H 0.446714 0.236658 -0.051603 0.055 Uiso 1 1 calc R U . . .
C24 C 0.4879(4) 0.3839(3) 0.0630(3) 0.0356(8) Uani 1 1 d . . . . .
C25 C 1.0259(4) 0.7569(3) 0.4409(3) 0.0344(8) Uani 1 1 d . . . . .
C26 C 1.0934(4) 0.7230(4) 0.5154(3) 0.0453(10) Uani 1 1 d . . . . .
H26 H 1.040880 0.649099 0.532003 0.054 Uiso 1 1 calc R U . . .
C27 C 1.2383(5) 0.7980(5) 0.5655(3) 0.0534(11) Uani 1 1 d . . . . .
H27 H 1.282714 0.776753 0.617947 0.064 Uiso 1 1 calc R U . . .
C28 C 1.3171(5) 0.9033(4) 0.5386(4) 0.0559(12) Uani 1 1 d . . . . .
H28 H 1.415919 0.953354 0.571964 0.067 Uiso 1 1 calc R U . . .
C29 C 1.2519(4) 0.9357(4) 0.4632(4) 0.0538(12) Uani 1 1 d . . . . .
H29 H 1.306816 1.006517 0.443713 0.065 Uiso 1 1 calc R U . . .
C30 C 1.1053(4) 0.8639(3) 0.4159(3) 0.0454(10) Uani 1 1 d . . . . .
H30 H 1.059611 0.888482 0.366336 0.054 Uiso 1 1 calc R U . . .
C31 C 0.8657(4) 0.6789(4) 0.3920(3) 0.0372(9) Uani 1 1 d . . . . .
Cl1 Cl -0.02683(11) 0.20570(11) -0.06739(8) 0.0573(3) Uani 1 1 d . . . . .
Cu1 Cu 0.58207(5) 0.66700(5) 0.32064(4) 0.03158(19) Uani 1 1 d . . . . .
N1 N 0.3424(3) 0.5950(3) 0.2939(2) 0.0305(6) Uani 1 1 d . . . . .
N2 N 0.5550(3) 0.6740(3) 0.4580(2) 0.0327(7) Uani 1 1 d . . . . .
N3 N 0.4067(3) 0.6014(3) 0.5544(2) 0.0362(7) Uani 1 1 d . . . . .
H3 H 0.327868 0.558207 0.572021 0.043 Uiso 1 1 calc R U . . .
N4 N 0.5473(3) 0.8152(3) 0.2766(2) 0.0327(7) Uani 1 1 d . . . . .
N5 N 0.3798(3) 0.8820(3) 0.2280(2) 0.0359(7) Uani 1 1 d . . . . .
H5 H 0.296590 0.888357 0.218795 0.043 Uiso 1 1 calc R U . . .
N6 N 0.5283(3) 0.5416(3) 0.1933(2) 0.0325(7) Uani 1 1 d . . . . .
N7 N 0.3560(3) 0.3835(3) 0.0771(2) 0.0395(7) Uani 1 1 d . . . . .
H7 H 0.268823 0.330854 0.041989 0.047 Uiso 1 1 calc R U . . .
O1 O 0.7955(3) 0.7341(2) 0.35524(19) 0.0408(6) Uani 1 1 d . . . . .
O2 O 0.8106(3) 0.5669(3) 0.3910(2) 0.0524(8) Uani 1 1 d . . . . .
O3 O -0.0648(4) 0.2634(7) -0.1372(4) 0.172(3) Uani 1 1 d . . . . .
O4 O 0.1035(4) 0.1932(5) -0.0742(4) 0.128(2) Uani 1 1 d . . . . .
O5 O 0.0037(5) 0.2821(5) 0.0254(3) 0.1167(17) Uani 1 1 d . . . . .
O6 O -0.1499(4) 0.0938(4) -0.0786(4) 0.1058(15) Uani 1 1 d . . . . .
O7 O 0.9594(5) 0.4327(5) 0.2954(4) 0.1051(14) Uani 1 1 d G . . . .
H7B H 0.897568 0.452785 0.321219 0.158 Uiso 1 1 d G U . . .
H7C H 0.912689 0.372704 0.243210 0.158 Uiso 1 1 d G U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -2.7974 3.6876 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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
O1 Cu1 N4 101.77(11) . .
O1 Cu1 N1 175.56(11) . .
O1 Cu1 N6 102.72(11) . .
O1 Cu1 N2 96.51(11) . .
N4 Cu1 N1 79.13(11) . .
N6 Cu1 N4 103.13(11) . .
N6 Cu1 N1 81.22(11) . .
N6 Cu1 N2 139.07(12) . .
N2 Cu1 N4 107.85(12) . .
N2 Cu1 N1 79.10(11) . .
O4 Cl1 O6 114.7(3) . .
O5 Cl1 O4 105.3(3) . .
O5 Cl1 O6 109.4(3) . .
O5 Cl1 O3 108.2(4) . .
O3 Cl1 O4 111.8(4) . .
O3 Cl1 O6 107.2(3) . .
C31 O1 Cu1 123.3(2) . .
H7B O7 H7C 109.4 . .
C10 N4 Cu1 111.7(2) . .
C10 N4 C11 105.7(3) . .
C11 N4 Cu1 141.1(2) . .
C10 N5 H5 126.5 . .
C10 N5 C16 106.9(3) . .
C16 N5 H5 126.5 . .
C9 N1 Cu1 107.5(2) . .
C17 N1 Cu1 109.4(2) . .
C17 N1 C9 111.5(3) . .
C1 N1 Cu1 105.2(2) . .
C1 N1 C9 110.8(3) . .
C1 N1 C17 112.1(3) . .
C18 N6 Cu1 115.4(2) . .
C18 N6 C19 105.6(3) . .
C19 N6 Cu1 138.3(2) . .
C18 N7 H7 126.0 . .
C18 N7 C24 108.1(3) . .
C24 N7 H7 126.0 . .
C2 N2 Cu1 113.3(2) . .
C2 N2 C3 105.5(3) . .
C3 N2 Cu1 141.1(2) . .
C2 N3 H3 126.1 . .
C2 N3 C8 107.8(3) . .
C8 N3 H3 126.1 . .
N4 C10 N5 112.6(3) . .
N4 C10 C9 121.9(3) . .
N5 C10 C9 125.5(3) . .
N5 C16 C15 132.5(4) . .
N5 C16 C11 105.4(3) . .
C15 C16 C11 122.1(4) . .
C16 C15 H15 121.8 . .
C14 C15 C16 116.3(4) . .
C14 C15 H15 121.8 . .
C15 C14 H14 118.9 . .
C15 C14 C13 122.3(4) . .
C13 C14 H14 118.9 . .
C14 C13 H13 119.2 . .
C12 C13 C14 121.6(4) . .
C12 C13 H13 119.2 . .
C13 C12 H12 121.4 . .
C13 C12 C11 117.2(4) . .
C11 C12 H12 121.4 . .
N4 C11 C16 109.4(3) . .
N4 C11 C12 130.0(3) . .
C16 C11 C12 120.5(3) . .
N1 C9 C10 108.0(3) . .
N1 C9 H9A 110.1 . .
N1 C9 H9B 110.1 . .
C10 C9 H9A 110.1 . .
C10 C9 H9B 110.1 . .
H9A C9 H9B 108.4 . .
N1 C17 H17A 109.8 . .
N1 C17 H17B 109.8 . .
N1 C17 C18 109.2(3) . .
H17A C17 H17B 108.3 . .
C18 C17 H17A 109.8 . .
C18 C17 H17B 109.8 . .
N6 C18 N7 112.4(3) . .
N6 C18 C17 121.9(3) . .
N7 C18 C17 125.7(3) . .
C24 C19 N6 108.1(3) . .
C20 C19 N6 131.3(3) . .
C20 C19 C24 120.6(3) . .
N7 C24 C19 105.8(3) . .
N7 C24 C23 132.1(4) . .
C23 C24 C19 122.0(4) . .
C24 C23 H23 121.7 . .
C22 C23 C24 116.7(4) . .
C22 C23 H23 121.7 . .
C23 C22 H22 119.1 . .
C23 C22 C21 121.9(4) . .
C21 C22 H22 119.1 . .
C22 C21 H21 119.1 . .
C20 C21 C22 121.8(4) . .
C20 C21 H21 119.1 . .
C19 C20 H20 121.5 . .
C21 C20 C19 116.9(4) . .
C21 C20 H20 121.5 . .
N1 C1 H1A 110.5 . .
N1 C1 H1B 110.5 . .
N1 C1 C2 106.4(3) . .
H1A C1 H1B 108.6 . .
C2 C1 H1A 110.5 . .
C2 C1 H1B 110.5 . .
N2 C2 N3 112.2(3) . .
N2 C2 C1 121.2(3) . .
N3 C2 C1 126.5(3) . .
C8 C3 N2 108.3(3) . .
C4 C3 N2 130.8(3) . .
C4 C3 C8 120.9(3) . .
N3 C8 C3 106.1(3) . .
N3 C8 C7 131.9(4) . .
C7 C8 C3 122.1(4) . .
C8 C7 H7A 121.6 . .
C6 C7 C8 116.9(4) . .
C6 C7 H7A 121.6 . .
C7 C6 H6 119.3 . .
C7 C6 C5 121.3(4) . .
C5 C6 H6 119.3 . .
C6 C5 H5A 118.9 . .
C4 C5 C6 122.2(4) . .
C4 C5 H5A 118.9 . .
C3 C4 H4 121.7 . .
C5 C4 C3 116.6(4) . .
C5 C4 H4 121.7 . .
O1 C31 C25 116.3(3) . .
O2 C31 O1 124.7(3) . .
O2 C31 C25 119.0(3) . .
C30 C25 C31 121.4(3) . .
C30 C25 C26 119.3(3) . .
C26 C25 C31 119.3(3) . .
C25 C30 H30 119.8 . .
C25 C30 C29 120.4(4) . .
C29 C30 H30 119.8 . .
C30 C29 H29 120.0 . .
C28 C29 C30 120.0(4) . .
C28 C29 H29 120.0 . .
C29 C28 H28 119.9 . .
C29 C28 C27 120.1(4) . .
C27 C28 H28 119.9 . .
C28 C27 H27 120.0 . .
C28 C27 C26 120.1(4) . .
C26 C27 H27 120.0 . .
C25 C26 C27 120.0(4) . .
C25 C26 H26 120.0 . .
C27 C26 H26 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.942(2) .
Cu1 N4 2.137(3) .
Cu1 N1 2.187(3) .
Cu1 N6 1.991(3) .
Cu1 N2 2.001(3) .
Cl1 O4 1.402(4) .
Cl1 O6 1.405(4) .
Cl1 O5 1.383(4) .
Cl1 O3 1.401(5) .
O1 C31 1.269(4) .
O2 C31 1.248(4) .
O7 H7B 0.8601 .
O7 H7C 0.8601 .
N4 C10 1.313(4) .
N4 C11 1.386(4) .
N5 H5 0.8700 .
N5 C10 1.356(4) .
N5 C16 1.387(5) .
N1 C9 1.486(4) .
N1 C17 1.486(4) .
N1 C1 1.484(5) .
N6 C18 1.324(4) .
N6 C19 1.407(5) .
N7 H7 0.8700 .
N7 C18 1.335(5) .
N7 C24 1.379(5) .
N2 C2 1.328(4) .
N2 C3 1.405(4) .
N3 H3 0.8700 .
N3 C2 1.343(5) .
N3 C8 1.378(5) .
C10 C9 1.495(5) .
C16 C15 1.390(5) .
C16 C11 1.394(5) .
C15 H15 0.9400 .
C15 C14 1.374(6) .
C14 H14 0.9400 .
C14 C13 1.391(7) .
C13 H13 0.9400 .
C13 C12 1.373(6) .
C12 H12 0.9400 .
C12 C11 1.400(5) .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 C18 1.488(5) .
C19 C24 1.396(5) .
C19 C20 1.389(5) .
C24 C23 1.391(5) .
C23 H23 0.9400 .
C23 C22 1.367(6) .
C22 H22 0.9400 .
C22 C21 1.390(6) .
C21 H21 0.9400 .
C21 C20 1.383(6) .
C20 H20 0.9400 .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 C2 1.489(5) .
C3 C8 1.393(5) .
C3 C4 1.388(5) .
C8 C7 1.386(5) .
C7 H7A 0.9400 .
C7 C6 1.377(6) .
C6 H6 0.9400 .
C6 C5 1.389(6) .
C5 H5A 0.9400 .
C5 C4 1.385(6) .
C4 H4 0.9400 .
C31 C25 1.503(5) .
C25 C30 1.378(5) .
C25 C26 1.384(5) .
C30 H30 0.9400 .
C30 C29 1.384(5) .
C29 H29 0.9400 .
C29 C28 1.370(6) .
C28 H28 0.9400 .
C28 C27 1.374(7) .
C27 H27 0.9400 .
C27 C26 1.386(6) .
C26 H26 0.9400 .
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
O7 H7B O2 0.86 2.09 2.910(6) 158.5 . yes
N5 H5 O6 0.87 2.40 3.053(5) 132.3 2_565 yes
N5 H5 O3 0.87 2.31 2.931(5) 128.3 2_565 yes
N7 H7 O4 0.87 2.09 2.921(5) 160.4 . yes
N3 H3 O2 0.87 1.84 2.684(4) 161.8 2_666 yes
C1 H1B O7 0.98 2.34 3.155(5) 140.0 1_455 yes
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
Cu1 O1 C31 O2 16.2(5) . . . .
Cu1 O1 C31 C25 -163.0(2) . . . .
Cu1 N4 C10 N5 -169.9(2) . . . .
Cu1 N4 C10 C9 9.5(4) . . . .
Cu1 N4 C11 C16 163.5(3) . . . .
Cu1 N4 C11 C12 -12.1(7) . . . .
Cu1 N1 C9 C10 36.0(3) . . . .
Cu1 N1 C17 C18 16.6(3) . . . .
Cu1 N1 C1 C2 37.9(3) . . . .
Cu1 N6 C18 N7 -170.7(2) . . . .
Cu1 N6 C18 C17 10.8(4) . . . .
Cu1 N6 C19 C24 167.4(3) . . . .
Cu1 N6 C19 C20 -13.1(6) . . . .
Cu1 N2 C2 N3 177.2(2) . . . .
Cu1 N2 C2 C1 -3.9(4) . . . .
Cu1 N2 C3 C8 -176.9(3) . . . .
Cu1 N2 C3 C4 4.6(6) . . . .
O1 C31 C25 C30 -24.2(5) . . . .
O1 C31 C25 C26 153.1(4) . . . .
O2 C31 C25 C30 156.5(4) . . . .
O2 C31 C25 C26 -26.1(5) . . . .
N4 C10 C9 N1 -32.2(5) . . . .
N5 C10 C9 N1 147.0(3) . . . .
N5 C16 C15 C14 -175.9(4) . . . .
N5 C16 C11 N4 1.0(4) . . . .
N5 C16 C11 C12 177.0(3) . . . .
N1 C17 C18 N6 -19.1(5) . . . .
N1 C17 C18 N7 162.6(3) . . . .
N1 C1 C2 N2 -25.4(4) . . . .
N1 C1 C2 N3 153.4(3) . . . .
N6 C19 C24 N7 1.2(4) . . . .
N6 C19 C24 C23 -177.4(3) . . . .
N6 C19 C20 C21 178.7(4) . . . .
N7 C24 C23 C22 -179.5(4) . . . .
N2 C3 C8 N3 1.9(4) . . . .
N2 C3 C8 C7 -177.6(3) . . . .
N2 C3 C4 C5 178.2(4) . . . .
N3 C8 C7 C6 179.9(4) . . . .
C10 N4 C11 C16 -0.1(4) . . . .
C10 N4 C11 C12 -175.6(4) . . . .
C10 N5 C16 C15 175.4(4) . . . .
C10 N5 C16 C11 -1.5(4) . . . .
C16 N5 C10 N4 1.5(4) . . . .
C16 N5 C10 C9 -177.8(3) . . . .
C16 C15 C14 C13 -0.1(7) . . . .
C15 C16 C11 N4 -176.3(4) . . . .
C15 C16 C11 C12 -0.3(6) . . . .
C15 C14 C13 C12 -0.7(8) . . . .
C14 C13 C12 C11 1.0(7) . . . .
C13 C12 C11 N4 174.6(4) . . . .
C13 C12 C11 C16 -0.5(6) . . . .
C11 N4 C10 N5 -0.9(4) . . . .
C11 N4 C10 C9 178.5(3) . . . .
C11 C16 C15 C14 0.6(6) . . . .
C9 N1 C17 C18 135.4(3) . . . .
C9 N1 C1 C2 -78.0(3) . . . .
C17 N1 C9 C10 -83.8(3) . . . .
C17 N1 C1 C2 156.7(3) . . . .
C18 N6 C19 C24 -1.5(4) . . . .
C18 N6 C19 C20 178.0(4) . . . .
C18 N7 C24 C19 -0.5(4) . . . .
C18 N7 C24 C23 177.9(4) . . . .
C19 N6 C18 N7 1.2(4) . . . .
C19 N6 C18 C17 -177.4(3) . . . .
C19 C24 C23 C22 -1.3(6) . . . .
C24 N7 C18 N6 -0.5(4) . . . .
C24 N7 C18 C17 178.0(3) . . . .
C24 C19 C20 C21 -1.9(5) . . . .
C24 C23 C22 C21 -1.5(6) . . . .
C23 C22 C21 C20 2.7(6) . . . .
C22 C21 C20 C19 -0.9(6) . . . .
C20 C19 C24 N7 -178.3(3) . . . .
C20 C19 C24 C23 3.0(5) . . . .
C1 N1 C9 C10 150.5(3) . . . .
C1 N1 C17 C18 -99.7(3) . . . .
C2 N2 C3 C8 -1.2(4) . . . .
C2 N2 C3 C4 -179.7(4) . . . .
C2 N3 C8 C3 -1.8(4) . . . .
C2 N3 C8 C7 177.6(4) . . . .
C3 N2 C2 N3 0.1(4) . . . .
C3 N2 C2 C1 179.0(3) . . . .
C3 C8 C7 C6 -0.8(6) . . . .
C8 N3 C2 N2 1.1(4) . . . .
C8 N3 C2 C1 -177.8(3) . . . .
C8 C3 C4 C5 -0.1(5) . . . .
C8 C7 C6 C5 -0.4(6) . . . .
C7 C6 C5 C4 1.3(7) . . . .
C6 C5 C4 C3 -1.0(6) . . . .
C4 C3 C8 N3 -179.5(3) . . . .
C4 C3 C8 C7 1.1(6) . . . .
C31 C25 C30 C29 178.7(4) . . . .
C31 C25 C26 C27 -175.9(4) . . . .
C25 C30 C29 C28 -3.0(7) . . . .
C30 C25 C26 C27 1.5(6) . . . .
C30 C29 C28 C27 1.8(7) . . . .
C29 C28 C27 C26 1.1(7) . . . .
C28 C27 C26 C25 -2.7(6) . . . .
C26 C25 C30 C29 1.4(6) . . . .
