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#$Date: 2024-12-06 21:04:48 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296593 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/70/7717054.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_7717054
loop_
_publ_author_name
'Salomón-Flores, María K'
'Viviano-Posadas, Alejandro O'
'Valdes-García, Josue'
'López-Guerrero, Víctor'
'Martínez-Otero, Diego'
'Barroso-Flores, Joaquín'
'German-Acacio, Juan M'
'Bazany-Rodríguez, Iván J'
'Dorazco-González, Alejandro'
_publ_section_title
;
 Optical sensing of L-dihydroxy-phenylalanine in water by a high-affinity
 molecular receptor involving cooperative binding of a metal coordination
 bond and boronate-diol.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16541
_journal_page_last               16556
_journal_paper_doi               10.1039/d4dt02108h
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C31 H23 Br2 Cu N4, Br, 3(H2 O)'
_chemical_formula_sum            'C31 H29 Br3 Cu N4 O3'
_chemical_formula_weight         808.85
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-03-18 deposited with the CCDC.	2024-09-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.1466(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.1481(8)
_cell_length_b                   14.9862(7)
_cell_length_c                   12.3646(6)
_cell_measurement_reflns_used    9893
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.19
_cell_volume                     3036.3(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            65302
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.445
_diffrn_reflns_theta_min         2.195
_diffrn_source                   'Incoatec ImuS'
_exptl_absorpt_coefficient_mu    4.707
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6276
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.769
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1604
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.264
_exptl_crystal_size_mid          0.158
_exptl_crystal_size_min          0.075
_refine_diff_density_max         2.409
_refine_diff_density_min         -1.563
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         6938
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0294
_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)+(0.0412P)²+6.1216P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0759
_refine_ls_wR_factor_ref         0.0789
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6172
_reflns_number_total             6938
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02108h2.cif
_cod_data_source_block           014DGA24_CuIQBz_0m
_cod_depositor_comments
'Adding full bibliography for 7717053--7717054.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7717054
_shelx_shelxl_version_number     2019/3
_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_min   0.370
_shelx_estimated_absorpt_t_max   0.719
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Br1 Br 0.34448(2) 0.68368(2) 0.33519(2) 0.01981(7) Uani 1 1 d . . . . .
Br2 Br 0.45647(2) 0.60778(2) 0.11378(2) 0.01589(7) Uani 1 1 d . . . . .
Cu1 Cu 0.46501(2) 0.60961(2) 0.33157(2) 0.01007(7) Uani 1 1 d . . . . .
N1 N 0.56962(12) 0.54758(13) 0.37832(16) 0.0098(4) Uani 1 1 d . . . . .
N2 N 0.54293(13) 0.71519(13) 0.37021(17) 0.0114(4) Uani 1 1 d . . . . .
N3 N 0.42704(12) 0.48142(13) 0.34148(17) 0.0112(4) Uani 1 1 d . . . . .
N4 N 0.86786(13) 0.31596(14) 0.33767(19) 0.0147(4) Uani 1 1 d . . . . .
C1 C 0.63791(15) 0.59551(16) 0.39396(19) 0.0111(4) Uani 1 1 d . . . . .
C2 C 0.71269(15) 0.55352(16) 0.4130(2) 0.0124(4) Uani 1 1 d . . . . .
H2 H 0.761409 0.587398 0.425992 0.015 Uiso 1 1 calc R U . . .
C3 C 0.71504(15) 0.46039(16) 0.4128(2) 0.0127(5) Uani 1 1 d . . . . .
C4 C 0.64306(15) 0.41153(16) 0.3980(2) 0.0115(4) Uani 1 1 d . . . . .
H4 H 0.643807 0.348150 0.399094 0.014 Uiso 1 1 calc R U . . .
C5 C 0.57057(15) 0.45821(15) 0.38158(19) 0.0106(4) Uani 1 1 d . . . . .
C6 C 0.62295(15) 0.69275(16) 0.39208(19) 0.0119(5) Uani 1 1 d . . . . .
C7 C 0.68455(16) 0.75547(17) 0.4186(2) 0.0149(5) Uani 1 1 d . . . . .
H7 H 0.739858 0.738229 0.431459 0.018 Uiso 1 1 calc R U . . .
C8 C 0.66379(17) 0.84488(17) 0.4261(2) 0.0181(5) Uani 1 1 d . . . . .
H8 H 0.704955 0.889486 0.444860 0.022 Uiso 1 1 calc R U . . .
C9 C 0.58299(17) 0.86765(17) 0.4061(2) 0.0171(5) Uani 1 1 d . . . . .
H9 H 0.567782 0.927985 0.412094 0.020 Uiso 1 1 calc R U . . .
C10 C 0.52370(17) 0.80084(16) 0.3769(2) 0.0148(5) Uani 1 1 d . . . . .
H10 H 0.467880 0.816906 0.361294 0.018 Uiso 1 1 calc R U . . .
C11 C 0.48838(14) 0.42022(16) 0.36666(19) 0.0107(4) Uani 1 1 d . . . . .
C12 C 0.47379(15) 0.32987(16) 0.3765(2) 0.0129(5) Uani 1 1 d . . . . .
H12 H 0.517555 0.288296 0.394714 0.015 Uiso 1 1 calc R U . . .
C13 C 0.39381(16) 0.30147(17) 0.3593(2) 0.0144(5) Uani 1 1 d . . . . .
H13 H 0.382234 0.240014 0.365462 0.017 Uiso 1 1 calc R U . . .
C14 C 0.33130(16) 0.36345(18) 0.3330(2) 0.0157(5) Uani 1 1 d . . . . .
H14 H 0.276288 0.345299 0.320744 0.019 Uiso 1 1 calc R U . . .
C15 C 0.35053(15) 0.45298(17) 0.3249(2) 0.0140(5) Uani 1 1 d . . . . .
H15 H 0.307572 0.495548 0.306906 0.017 Uiso 1 1 calc R U . . .
C16 C 0.79324(15) 0.41390(16) 0.4225(2) 0.0130(5) Uani 1 1 d . . . . .
C17 C 0.86507(15) 0.42934(16) 0.5152(2) 0.0135(5) Uani 1 1 d . . . . .
C18 C 0.86758(16) 0.48327(18) 0.6097(2) 0.0169(5) Uani 1 1 d . . . . .
H18 H 0.819505 0.512464 0.614412 0.020 Uiso 1 1 calc R U . . .
C19 C 0.93954(17) 0.49366(19) 0.6951(2) 0.0210(5) Uani 1 1 d . . . . .
H19 H 0.940422 0.530163 0.758293 0.025 Uiso 1 1 calc R U . . .
C20 C 1.01201(17) 0.4513(2) 0.6909(2) 0.0231(6) Uani 1 1 d . . . . .
H20 H 1.061093 0.459744 0.750519 0.028 Uiso 1 1 calc R U . . .
C21 C 1.01172(16) 0.39787(18) 0.6009(2) 0.0205(5) Uani 1 1 d . . . . .
H21 H 1.060516 0.369366 0.597837 0.025 Uiso 1 1 calc R U . . .
C22 C 0.93796(15) 0.38529(16) 0.5119(2) 0.0154(5) Uani 1 1 d . . . . .
C23 C 0.93620(15) 0.32918(17) 0.4207(2) 0.0166(5) Uani 1 1 d . . . . .
H23 H 0.984862 0.300058 0.418231 0.020 Uiso 1 1 calc R U . . .
C24 C 0.79625(15) 0.35757(17) 0.3372(2) 0.0145(5) Uani 1 1 d . . . . .
H24 H 0.748185 0.346911 0.276580 0.017 Uiso 1 1 calc R U . . .
C25 C 0.86819(16) 0.25747(17) 0.2392(2) 0.0172(5) Uani 1 1 d . . . . .
H25A H 0.821011 0.216260 0.222793 0.021 Uiso 1 1 calc R U . . .
H25B H 0.918647 0.221144 0.259031 0.021 Uiso 1 1 calc R U . . .
C26 C 0.86368(16) 0.31263(17) 0.1353(2) 0.0174(5) Uani 1 1 d . . . . .
C27 C 0.78902(17) 0.3346(2) 0.0577(2) 0.0216(6) Uani 1 1 d . . . . .
H27 H 0.739736 0.313261 0.068665 0.026 Uiso 1 1 calc R U . . .
C28 C 0.78632(19) 0.3877(2) -0.0355(3) 0.0270(6) Uani 1 1 d . . . . .
H28 H 0.735232 0.403079 -0.087630 0.032 Uiso 1 1 calc R U . . .
C29 C 0.8584(2) 0.4184(2) -0.0526(3) 0.0289(7) Uani 1 1 d . . . . .
H29 H 0.856539 0.455693 -0.115475 0.035 Uiso 1 1 calc R U . . .
C30 C 0.93287(19) 0.3945(2) 0.0225(3) 0.0272(6) Uani 1 1 d . . . . .
H30 H 0.982190 0.414003 0.009885 0.033 Uiso 1 1 calc R U . . .
C31 C 0.93545(17) 0.34201(19) 0.1161(2) 0.0208(5) Uani 1 1 d . . . . .
H31 H 0.986641 0.326025 0.167422 0.025 Uiso 1 1 calc R U . . .
Br3 Br 0.88042(2) 0.74771(2) 0.11822(3) 0.03189(9) Uani 1 1 d . . . . .
O2 O 0.63558(14) 0.49082(16) 0.13836(18) 0.0289(5) Uani 1 1 d D . . . .
H2A H 0.5930(15) 0.521(2) 0.128(4) 0.043 Uiso 1 1 d D U . . .
H2B H 0.621(2) 0.458(2) 0.082(2) 0.043 Uiso 1 1 d D U . . .
O1 O 0.14151(15) 0.35809(19) 0.1451(2) 0.0397(6) Uani 1 1 d D . . . .
H1A H 0.140(3) 0.320(2) 0.194(3) 0.060 Uiso 1 1 d D U . . .
H1B H 0.127(3) 0.329(3) 0.084(2) 0.060 Uiso 1 1 d D U . . .
O3 O 0.7895(5) 0.5853(6) 0.2305(6) 0.0489(17) Uani 0.560(10) 1 d D U P A 1
H3A H 0.7515(13) 0.552(3) 0.193(4) 0.073 Uiso 0.560(10) 1 d D U P A 1
H3B H 0.791(4) 0.6350(19) 0.199(4) 0.073 Uiso 0.560(10) 1 d D U P A 1
O3A O 0.7636(6) 0.6253(8) 0.2268(8) 0.0489(17) Uani 0.440(10) 1 d D U P A 2
H3C H 0.725(4) 0.591(4) 0.194(7) 0.073 Uiso 0.440(10) 1 d D U P A 2
H3D H 0.795(5) 0.635(8) 0.188(7) 0.073 Uiso 0.440(10) 1 d D U P A 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'
Br Br -0.2901 2.4595 '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
N1 Cu1 N2 79.52(8) . . ?
N1 Cu1 N3 79.38(8) . . ?
N2 Cu1 N3 156.29(8) . . ?
N1 Cu1 Br1 162.43(6) . . ?
N2 Cu1 Br1 98.52(6) . . ?
N3 Cu1 Br1 98.32(6) . . ?
N1 Cu1 Br2 93.82(6) . . ?
N2 Cu1 Br2 94.72(6) . . ?
N3 Cu1 Br2 97.35(6) . . ?
Br1 Cu1 Br2 103.749(13) . . ?
C1 N1 C5 122.0(2) . . ?
C1 N1 Cu1 118.43(16) . . ?
C5 N1 Cu1 119.15(16) . . ?
C10 N2 C6 118.6(2) . . ?
C10 N2 Cu1 127.27(18) . . ?
C6 N2 Cu1 114.11(16) . . ?
C15 N3 C11 118.6(2) . . ?
C15 N3 Cu1 127.32(17) . . ?
C11 N3 Cu1 114.13(16) . . ?
C23 N4 C24 121.3(2) . . ?
C23 N4 C25 120.1(2) . . ?
C24 N4 C25 118.6(2) . . ?
N1 C1 C2 120.5(2) . . ?
N1 C1 C6 112.7(2) . . ?
C2 C1 C6 126.7(2) . . ?
C1 C2 C3 118.7(2) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
C2 C3 C4 119.9(2) . . ?
C2 C3 C16 119.7(2) . . ?
C4 C3 C16 120.4(2) . . ?
C5 C4 C3 118.2(2) . . ?
C5 C4 H4 120.9 . . ?
C3 C4 H4 120.9 . . ?
N1 C5 C4 120.7(2) . . ?
N1 C5 C11 112.2(2) . . ?
C4 C5 C11 127.1(2) . . ?
N2 C6 C7 122.4(2) . . ?
N2 C6 C1 114.0(2) . . ?
C7 C6 C1 123.4(2) . . ?
C6 C7 C8 118.5(2) . . ?
C6 C7 H7 120.8 . . ?
C8 C7 H7 120.8 . . ?
C9 C8 C7 119.3(2) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C8 C9 C10 119.1(2) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
N2 C10 C9 122.1(2) . . ?
N2 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
N3 C11 C12 122.0(2) . . ?
N3 C11 C5 114.4(2) . . ?
C12 C11 C5 123.6(2) . . ?
C11 C12 C13 118.7(2) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 H12 120.7 . . ?
C14 C13 C12 119.4(2) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C13 C14 C15 118.7(2) . . ?
C13 C14 H14 120.6 . . ?
C15 C14 H14 120.6 . . ?
N3 C15 C14 122.6(2) . . ?
N3 C15 H15 118.7 . . ?
C14 C15 H15 118.7 . . ?
C24 C16 C17 119.9(2) . . ?
C24 C16 C3 117.9(2) . . ?
C17 C16 C3 122.1(2) . . ?
C18 C17 C22 118.5(2) . . ?
C18 C17 C16 124.4(2) . . ?
C22 C17 C16 117.2(2) . . ?
C19 C18 C17 120.1(2) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C20 121.4(3) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 H19 119.3 . . ?
C21 C20 C19 120.1(3) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 119.7(3) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
C23 C22 C21 120.4(2) . . ?
C23 C22 C17 119.4(2) . . ?
C21 C22 C17 120.2(2) . . ?
N4 C23 C22 121.2(2) . . ?
N4 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C16 C24 N4 121.0(2) . . ?
C16 C24 H24 119.5 . . ?
N4 C24 H24 119.5 . . ?
N4 C25 C26 111.0(2) . . ?
N4 C25 H25A 109.4 . . ?
C26 C25 H25A 109.4 . . ?
N4 C25 H25B 109.4 . . ?
C26 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
C31 C26 C27 119.1(3) . . ?
C31 C26 C25 119.5(2) . . ?
C27 C26 C25 121.4(2) . . ?
C28 C27 C26 120.3(3) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C27 C28 C29 120.1(3) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C30 C29 C28 119.8(3) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C29 C30 C31 120.1(3) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 C26 120.6(3) . . ?
C30 C31 H31 119.7 . . ?
C26 C31 H31 119.7 . . ?
H2A O2 H2B 99(4) . . ?
H1A O1 H1B 104(5) . . ?
H3A O3 H3B 113.1(13) . . ?
H3C O3A H3D 112.5(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
Br1 Cu1 2.3580(4) . ?
Br2 Cu1 2.6536(4) . ?
Cu1 N1 1.951(2) . ?
Cu1 N2 2.035(2) . ?
Cu1 N3 2.044(2) . ?
N1 C1 1.338(3) . ?
N1 C5 1.340(3) . ?
N2 C10 1.334(3) . ?
N2 C6 1.360(3) . ?
N3 C15 1.337(3) . ?
N3 C11 1.361(3) . ?
N4 C23 1.326(3) . ?
N4 C24 1.376(3) . ?
N4 C25 1.501(3) . ?
C1 C2 1.385(3) . ?
C1 C6 1.479(3) . ?
C2 C3 1.396(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.400(3) . ?
C3 C16 1.484(3) . ?
C4 C5 1.388(3) . ?
C4 H4 0.9500 . ?
C5 C11 1.480(3) . ?
C6 C7 1.379(3) . ?
C7 C8 1.397(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.377(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.396(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.389(3) . ?
C12 C13 1.391(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.383(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.392(4) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C24 1.364(4) . ?
C16 C17 1.433(3) . ?
C17 C18 1.411(4) . ?
C17 C22 1.425(3) . ?
C18 C19 1.376(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.411(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.369(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.423(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.400(4) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.511(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C31 1.392(4) . ?
C26 C27 1.394(4) . ?
C27 C28 1.390(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.392(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.387(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.389(4) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
O2 H2A 0.834(10) . ?
O2 H2B 0.834(10) . ?
O1 H1A 0.843(10) . ?
O1 H1B 0.845(10) . ?
O3 H3A 0.8401(10) . ?
O3 H3B 0.8400(11) . ?
O3A H3C 0.845(10) . ?
O3A H3D 0.839(10) . ?
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
O2 H2A Br2 0.834(10) 2.640(11) 3.471(2) 174(4) . yes
O2 H2B Br2 0.834(10) 2.585(16) 3.390(2) 162(4) 3_665 yes
O1 H1A Br3 0.843(10) 2.67(2) 3.477(3) 160(5) 2_645 yes
O1 H1B Br3 0.845(10) 2.716(17) 3.540(3) 165(5) 3_665 yes
O3^a H3A^a O2 0.8401(10) 2.112(9) 2.915(7) 160(3) . yes
O3^a H3B^a Br3 0.8400(11) 2.67(5) 3.400(7) 145(7) . yes
O3A^b H3C^b O2 0.845(10) 2.107(9) 2.943(10) 170(7) . yes
O3A^b H3D^b Br3 0.839(10) 2.55(6) 3.281(9) 147(10) . 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
_geom_torsion_publ_flag
C5 N1 C1 C2 0.7(3) . . . . ?
Cu1 N1 C1 C2 -171.78(17) . . . . ?
C5 N1 C1 C6 -177.3(2) . . . . ?
Cu1 N1 C1 C6 10.2(3) . . . . ?
N1 C1 C2 C3 1.5(3) . . . . ?
C6 C1 C2 C3 179.3(2) . . . . ?
C1 C2 C3 C4 -2.5(4) . . . . ?
C1 C2 C3 C16 174.4(2) . . . . ?
C2 C3 C4 C5 1.2(3) . . . . ?
C16 C3 C4 C5 -175.6(2) . . . . ?
C1 N1 C5 C4 -2.1(3) . . . . ?
Cu1 N1 C5 C4 170.40(17) . . . . ?
C1 N1 C5 C11 177.7(2) . . . . ?
Cu1 N1 C5 C11 -9.9(3) . . . . ?
C3 C4 C5 N1 1.0(3) . . . . ?
C3 C4 C5 C11 -178.6(2) . . . . ?
C10 N2 C6 C7 -1.3(3) . . . . ?
Cu1 N2 C6 C7 179.28(18) . . . . ?
C10 N2 C6 C1 173.9(2) . . . . ?
Cu1 N2 C6 C1 -5.4(2) . . . . ?
N1 C1 C6 N2 -2.6(3) . . . . ?
C2 C1 C6 N2 179.4(2) . . . . ?
N1 C1 C6 C7 172.6(2) . . . . ?
C2 C1 C6 C7 -5.3(4) . . . . ?
N2 C6 C7 C8 1.8(4) . . . . ?
C1 C6 C7 C8 -173.1(2) . . . . ?
C6 C7 C8 C9 -0.5(4) . . . . ?
C7 C8 C9 C10 -1.1(4) . . . . ?
C6 N2 C10 C9 -0.3(3) . . . . ?
Cu1 N2 C10 C9 178.94(17) . . . . ?
C8 C9 C10 N2 1.5(4) . . . . ?
C15 N3 C11 C12 -0.6(3) . . . . ?
Cu1 N3 C11 C12 -179.86(18) . . . . ?
C15 N3 C11 C5 179.1(2) . . . . ?
Cu1 N3 C11 C5 -0.2(2) . . . . ?
N1 C5 C11 N3 6.2(3) . . . . ?
C4 C5 C11 N3 -174.1(2) . . . . ?
N1 C5 C11 C12 -174.2(2) . . . . ?
C4 C5 C11 C12 5.5(4) . . . . ?
N3 C11 C12 C13 0.5(3) . . . . ?
C5 C11 C12 C13 -179.2(2) . . . . ?
C11 C12 C13 C14 -0.1(3) . . . . ?
C12 C13 C14 C15 -0.2(4) . . . . ?
C11 N3 C15 C14 0.4(3) . . . . ?
Cu1 N3 C15 C14 179.50(18) . . . . ?
C13 C14 C15 N3 0.0(4) . . . . ?
C2 C3 C16 C24 -121.1(3) . . . . ?
C4 C3 C16 C24 55.8(3) . . . . ?
C2 C3 C16 C17 56.4(3) . . . . ?
C4 C3 C16 C17 -126.8(3) . . . . ?
C24 C16 C17 C18 -177.2(2) . . . . ?
C3 C16 C17 C18 5.4(4) . . . . ?
C24 C16 C17 C22 1.3(4) . . . . ?
C3 C16 C17 C22 -176.1(2) . . . . ?
C22 C17 C18 C19 1.1(4) . . . . ?
C16 C17 C18 C19 179.6(2) . . . . ?
C17 C18 C19 C20 0.0(4) . . . . ?
C18 C19 C20 C21 -0.5(4) . . . . ?
C19 C20 C21 C22 -0.1(4) . . . . ?
C20 C21 C22 C23 -178.4(3) . . . . ?
C20 C21 C22 C17 1.2(4) . . . . ?
C18 C17 C22 C23 178.0(2) . . . . ?
C16 C17 C22 C23 -0.7(4) . . . . ?
C18 C17 C22 C21 -1.7(4) . . . . ?
C16 C17 C22 C21 179.7(2) . . . . ?
C24 N4 C23 C22 0.7(4) . . . . ?
C25 N4 C23 C22 178.3(2) . . . . ?
C21 C22 C23 N4 179.3(2) . . . . ?
C17 C22 C23 N4 -0.3(4) . . . . ?
C17 C16 C24 N4 -1.0(4) . . . . ?
C3 C16 C24 N4 176.5(2) . . . . ?
C23 N4 C24 C16 -0.1(4) . . . . ?
C25 N4 C24 C16 -177.7(2) . . . . ?
C23 N4 C25 C26 -105.0(3) . . . . ?
C24 N4 C25 C26 72.6(3) . . . . ?
N4 C25 C26 C31 89.4(3) . . . . ?
N4 C25 C26 C27 -90.7(3) . . . . ?
C31 C26 C27 C28 -2.1(4) . . . . ?
C25 C26 C27 C28 178.1(3) . . . . ?
C26 C27 C28 C29 0.7(5) . . . . ?
C27 C28 C29 C30 1.2(5) . . . . ?
C28 C29 C30 C31 -1.7(5) . . . . ?
C29 C30 C31 C26 0.3(4) . . . . ?
C27 C26 C31 C30 1.6(4) . . . . ?
C25 C26 C31 C30 -178.5(2) . . . . ?
