#------------------------------------------------------------------------------
#$Date: 2023-01-25 10:34:33 +0200 (Wed, 25 Jan 2023) $
#$Revision: 280578 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/38/2243844.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2243844
loop_
_publ_author_name
'Moon, Dohyun'
'Jeon, Sunghwan'
'Lim, Woo Taik'
'Ryoo, Keon Sang'
'Choi, Jong-Ha'
_publ_section_title
;
 Crystal structure of
 diaqua(3,14-diethyl-2,6,13,17-tetraazatricyclo[16.4.0.0^7,12^]docosane)copper(II)
 (3,14-diethyl-2,6,13,17-tetraazatricyclo[16.4.0.0^7,12^]docosane)copper(II)
 tetrabromide dihydrate,
 [Cu(C₂₂H₄₄N₄)(H₂O)₂][Cu(C₂₂H₄₄N₄)]Br₄·2H₂O
;
_journal_coeditor_code           WM5611
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              677
_journal_page_last               680
_journal_paper_doi               10.1107/S205698902100551X
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac
'[Cu (C22 H44 N4)] Br2, 2H2 O'
_chemical_formula_moiety
'C22 H44 Cu N4 2+, 2(Br -), 2(H2 O)'
_chemical_formula_sum            'C22 H48 Br2 Cu N4 O2'
_chemical_formula_weight         624.00
_chemical_name_systematic
'Diaqua(3,14-diethyl-2,6,13,17-tetraazatricyclo[16.4.0.0^7,12^]docosane)copper(II) (3,14-diethyl-2,6,13,17-tetraazatricyclo[16.4.0.0^7,12^]docosane)copper(II) tetrabromide dihydrate'
_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
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                97.02(3)
_cell_angle_beta                 92.91(3)
_cell_angle_gamma                111.31(3)
_cell_formula_units_Z            2
_cell_length_a                   8.0800(16)
_cell_length_b                   10.380(2)
_cell_length_c                   17.511(4)
_cell_measurement_reflns_used    74723
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      33.679
_cell_measurement_theta_min      0.350
_cell_volume                     1350.8(6)
_computing_cell_refinement
;
HKL3000sm (Otwinowski et al.,  2003)
;
_computing_data_collection
;
PAL BL2D-SMDC (Shin et al.,  2016)
;
_computing_data_reduction
;
HKL3000sm (Otwinowski et al.,  2003)
;
_computing_molecular_graphics
;
DIAMOND 4 (Putz & Brandenburg, 2014)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2018 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      220(2)
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.610
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            14201
_diffrn_reflns_theta_full        21.469
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.828
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    2.532
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.748
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
(HKL3000sm Scalepack; Otwinowski et al.,  2003)
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_description       octahedron
_exptl_crystal_F_000             646
_exptl_crystal_size_max          0.075
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.069
_refine_diff_density_max         0.831
_refine_diff_density_min         -1.030
_refine_ls_extinction_coef       0.013(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2018/3 (Sheldrick 2018)
;
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         7233
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0561
_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)+(0.0966P)²+0.5261P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1655
_refine_ls_wR_factor_ref         0.1762
_reflns_number_gt                5311
_reflns_number_total             7233
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            wm5611sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
;

2023-01-25
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C44 H96 Br4 Cu2 N8 O4'
_cod_original_formula_weight         1248.00
_cod_original_formula_moiety
'C22 H48 Cu N4 O2 2+, C22 H44 Cu N4 2+, 4(Br -), 2(H2 O)'
_cod_original_formula_iupac
'[Cu (C22 H44 N4) (H2 O)2] [Cu (C22 H44 N4)] Br4, 2H2 O'
_cod_original_formula_units_Z            1
_cod_original_cell_volume        1350.8(5)
_cod_database_code               2243844
_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   0.833
_shelx_estimated_absorpt_t_max   0.845
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu1 0.000000 0.500000 0.500000 0.04817(16) Uani d 1 . .
Br Br1 0.40255(6) 0.30972(5) 0.58152(3) 0.08044(18) Uani d 1 . .
O O1 0.2393(4) 0.4149(3) 0.43417(19) 0.0710(7) Uani d 1 . .
H H1O1 0.345(4) 0.481(5) 0.418(3) 0.107 Uiso d 1 . .
H H2O1 0.279(6) 0.364(5) 0.468(3) 0.107 Uiso d 1 . .
N N1 0.0907(4) 0.4722(3) 0.60369(15) 0.0481(6) Uani d 1 . .
H H1 0.186408 0.435706 0.594109 0.058 Uiso calc 1 . .
N N2 0.1920(4) 0.6952(3) 0.50070(15) 0.0469(6) Uani d 1 . .
H H2 0.294565 0.675493 0.481196 0.056 Uiso calc 1 . .
C C1 -0.1334(4) 0.2406(3) 0.56209(19) 0.0479(6) Uani d 1 . .
H H1A -0.035569 0.211837 0.544820 0.057 Uiso calc 1 . .
C C2 -0.2814(5) 0.1125(4) 0.5827(2) 0.0555(8) Uani d 1 . .
H H2A -0.386524 0.135435 0.592531 0.067 Uiso calc 1 . .
H H2B -0.315628 0.036372 0.538885 0.067 Uiso calc 1 . .
C C3 -0.2204(6) 0.0640(4) 0.6541(2) 0.0637(9) Uani d 1 . .
H H3A -0.123680 0.031181 0.642501 0.076 Uiso calc 1 . .
H H3B -0.319937 -0.014341 0.668053 0.076 Uiso calc 1 . .
C C4 -0.1551(6) 0.1834(4) 0.7222(2) 0.0656(10) Uani d 1 . .
H H4A -0.252788 0.214278 0.734951 0.079 Uiso calc 1 . .
H H4B -0.117270 0.150539 0.767590 0.079 Uiso calc 1 . .
C C5 0.0004(5) 0.3053(4) 0.7018(2) 0.0584(8) Uani d 1 . .
H H5A 0.099526 0.275150 0.690634 0.070 Uiso calc 1 . .
H H5B 0.041854 0.380993 0.745878 0.070 Uiso calc 1 . .
C C6 -0.0565(4) 0.3587(4) 0.63125(19) 0.0493(7) Uani d 1 . .
H H6 -0.150780 0.394678 0.644934 0.059 Uiso calc 1 . .
C C7 0.1707(5) 0.5996(4) 0.66206(19) 0.0556(8) Uani d 1 . .
H H7A 0.214645 0.575159 0.709233 0.067 Uiso calc 1 . .
H H7B 0.078680 0.636960 0.675206 0.067 Uiso calc 1 . .
C C8 0.3238(5) 0.7114(4) 0.6327(2) 0.0545(8) Uani d 1 . .
H H8A 0.399793 0.666842 0.608126 0.065 Uiso calc 1 . .
H H8B 0.395973 0.778503 0.677232 0.065 Uiso calc 1 . .
C C9 0.2703(5) 0.7921(4) 0.57514(19) 0.0515(7) Uani d 1 . .
H H9 0.381547 0.865674 0.564382 0.062 Uiso calc 1 . .
C C10 0.1486(5) 0.8650(4) 0.6047(2) 0.0571(8) Uani d 1 . .
H H10A 0.032181 0.794226 0.610545 0.069 Uiso calc 1 . .
H H10B 0.129807 0.920869 0.566305 0.069 Uiso calc 1 . .
C C11 0.2237(6) 0.9604(4) 0.6822(2) 0.0664(10) Uani d 1 . .
H H11A 0.145410 1.009367 0.696510 0.100 Uiso calc 1 . .
H H11B 0.341660 1.027751 0.677616 0.100 Uiso calc 1 . .
H H11C 0.231823 0.904385 0.721720 0.100 Uiso calc 1 . .
Cu Cu2 0.500000 0.500000 1.000000 0.04751(16) Uani d 1 . .
Br Br2 0.16473(6) 0.61172(5) 0.88399(3) 0.07704(17) Uani d 1 . .
O O2 0.9627(5) 0.3069(4) 0.9460(2) 0.0878(10) Uani d 1 . .
H H1O2 0.919(9) 0.327(6) 0.994(2) 0.132 Uiso d 1 . .
H H2O2 1.007(9) 0.394(3) 0.925(3) 0.132 Uiso d 1 . .
N N3 0.4976(4) 0.4883(3) 0.88410(16) 0.0497(6) Uani d 1 . .
H H3 0.399068 0.517512 0.867864 0.060 Uiso calc 1 . .
N N4 0.3160(4) 0.3051(3) 0.99739(15) 0.0487(6) Uani d 1 . .
H H4 0.199482 0.313754 0.986331 0.058 Uiso calc 1 . .
C C12 0.6851(5) 0.7311(4) 0.92254(19) 0.0496(7) Uani d 1 . .
H H12 0.580177 0.756481 0.911901 0.060 Uiso calc 1 . .
C C13 0.8522(5) 0.8535(4) 0.9107(2) 0.0584(8) Uani d 1 . .
H H13A 0.958363 0.832878 0.923957 0.070 Uiso calc 1 . .
H H13B 0.859883 0.937737 0.945190 0.070 Uiso calc 1 . .
C C14 0.8480(6) 0.8801(4) 0.8269(2) 0.0627(9) Uani d 1 . .
H H14A 0.749448 0.910964 0.815617 0.075 Uiso calc 1 . .
H H14B 0.959670 0.955208 0.819902 0.075 Uiso calc 1 . .
C C15 0.8242(6) 0.7492(4) 0.7708(2) 0.0627(9) Uani d 1 . .
H H15A 0.814854 0.768115 0.717548 0.075 Uiso calc 1 . .
H H15B 0.929007 0.724031 0.778255 0.075 Uiso calc 1 . .
C C16 0.6574(5) 0.6279(4) 0.7832(2) 0.0604(9) Uani d 1 . .
H H16A 0.647929 0.543645 0.748224 0.072 Uiso calc 1 . .
H H16B 0.551606 0.649503 0.770759 0.072 Uiso calc 1 . .
C C17 0.6630(5) 0.6001(4) 0.8667(2) 0.0508(7) Uani d 1 . .
H H17 0.766123 0.572793 0.877565 0.061 Uiso calc 1 . .
C C18 0.4599(5) 0.3512(4) 0.8348(2) 0.0574(8) Uani d 1 . .
H H18A 0.563868 0.324513 0.840387 0.069 Uiso calc 1 . .
H H18B 0.439538 0.360527 0.780421 0.069 Uiso calc 1 . .
C C19 0.2978(5) 0.2377(4) 0.8567(2) 0.0560(8) Uani d 1 . .
H H19A 0.265388 0.154862 0.817165 0.067 Uiso calc 1 . .
H H19B 0.197839 0.269899 0.855880 0.067 Uiso calc 1 . .
C C20 0.3200(5) 0.1945(4) 0.9351(2) 0.0540(7) Uani d 1 . .
H H20 0.215684 0.108375 0.937994 0.065 Uiso calc 1 . .
C C21 0.4868(6) 0.1613(5) 0.9475(2) 0.0662(10) Uani d 1 . .
H H21A 0.489639 0.129926 0.997909 0.079 Uiso calc 1 . .
H H21B 0.592161 0.247111 0.948683 0.079 Uiso calc 1 . .
C C22 0.4980(8) 0.0487(5) 0.8849(3) 0.0800(13) Uani d 1 . .
H H22A 0.603614 0.028795 0.897506 0.120 Uiso calc 1 . .
H H22B 0.504835 0.081991 0.835259 0.120 Uiso calc 1 . .
H H22C 0.392525 -0.035806 0.882202 0.120 Uiso calc 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0019 0.0011 '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 0.0040 0.0024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0074 0.0043 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3373 0.9674 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br 0.0842 1.9122 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Cu1 N1 2_566 . 180.00(7) ?
N1 Cu1 N2 2_566 2_566 95.47(11) ?
N1 Cu1 N2 . 2_566 84.53(11) ?
N1 Cu1 N2 2_566 . 84.53(11) ?
N1 Cu1 N2 . . 95.47(11) ?
N2 Cu1 N2 2_566 . 180.0 ?
H1O1 O1 H2O1 . . 106(2) ?
C7 N1 C6 . . 113.3(3) ?
C7 N1 Cu1 . . 116.0(2) ?
C6 N1 Cu1 . . 107.52(19) ?
C7 N1 H1 . . 106.5 ?
C6 N1 H1 . . 106.5 ?
Cu1 N1 H1 . . 106.5 ?
C1 N2 C9 2_566 . 115.1(3) ?
C1 N2 Cu1 2_566 . 107.68(19) ?
C9 N2 Cu1 . . 120.8(2) ?
C1 N2 H2 2_566 . 103.7 ?
C9 N2 H2 . . 103.7 ?
Cu1 N2 H2 . . 103.7 ?
N2 C1 C2 2_566 . 113.8(3) ?
N2 C1 C6 2_566 . 105.7(3) ?
C2 C1 C6 . . 112.5(3) ?
N2 C1 H1A 2_566 . 108.2 ?
C2 C1 H1A . . 108.2 ?
C6 C1 H1A . . 108.2 ?
C3 C2 C1 . . 111.2(3) ?
C3 C2 H2A . . 109.4 ?
C1 C2 H2A . . 109.4 ?
C3 C2 H2B . . 109.4 ?
C1 C2 H2B . . 109.4 ?
H2A C2 H2B . . 108.0 ?
C2 C3 C4 . . 110.6(3) ?
C2 C3 H3A . . 109.5 ?
C4 C3 H3A . . 109.5 ?
C2 C3 H3B . . 109.5 ?
C4 C3 H3B . . 109.5 ?
H3A C3 H3B . . 108.1 ?
C5 C4 C3 . . 110.2(3) ?
C5 C4 H4A . . 109.6 ?
C3 C4 H4A . . 109.6 ?
C5 C4 H4B . . 109.6 ?
C3 C4 H4B . . 109.6 ?
H4A C4 H4B . . 108.1 ?
C4 C5 C6 . . 110.4(3) ?
C4 C5 H5A . . 109.6 ?
C6 C5 H5A . . 109.6 ?
C4 C5 H5B . . 109.6 ?
C6 C5 H5B . . 109.6 ?
H5A C5 H5B . . 108.1 ?
N1 C6 C5 . . 114.2(3) ?
N1 C6 C1 . . 106.3(3) ?
C5 C6 C1 . . 111.3(3) ?
N1 C6 H6 . . 108.3 ?
C5 C6 H6 . . 108.3 ?
C1 C6 H6 . . 108.3 ?
N1 C7 C8 . . 111.7(3) ?
N1 C7 H7A . . 109.3 ?
C8 C7 H7A . . 109.3 ?
N1 C7 H7B . . 109.3 ?
C8 C7 H7B . . 109.3 ?
H7A C7 H7B . . 107.9 ?
C7 C8 C9 . . 115.8(3) ?
C7 C8 H8A . . 108.3 ?
C9 C8 H8A . . 108.3 ?
C7 C8 H8B . . 108.3 ?
C9 C8 H8B . . 108.3 ?
H8A C8 H8B . . 107.4 ?
N2 C9 C10 . . 112.3(3) ?
N2 C9 C8 . . 108.6(3) ?
C10 C9 C8 . . 114.4(3) ?
N2 C9 H9 . . 107.1 ?
C10 C9 H9 . . 107.1 ?
C8 C9 H9 . . 107.1 ?
C9 C10 C11 . . 112.9(3) ?
C9 C10 H10A . . 109.0 ?
C11 C10 H10A . . 109.0 ?
C9 C10 H10B . . 109.0 ?
C11 C10 H10B . . 109.0 ?
H10A C10 H10B . . 107.8 ?
C10 C11 H11A . . 109.5 ?
C10 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
C10 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
N3 Cu2 N3 . 2_667 180.0 ?
N3 Cu2 N4 . . 95.18(12) ?
N3 Cu2 N4 2_667 . 84.82(12) ?
N3 Cu2 N4 . 2_667 84.82(12) ?
N3 Cu2 N4 2_667 2_667 95.18(12) ?
N4 Cu2 N4 . 2_667 180.0 ?
H1O2 O2 H2O2 . . 106(2) ?
C18 N3 C17 . . 112.5(3) ?
C18 N3 Cu2 . . 120.2(2) ?
C17 N3 Cu2 . . 108.2(2) ?
C18 N3 H3 . . 104.8 ?
C17 N3 H3 . . 104.8 ?
Cu2 N3 H3 . . 104.8 ?
C20 N4 C12 . 2_667 115.3(3) ?
C20 N4 Cu2 . . 117.0(2) ?
C12 N4 Cu2 2_667 . 108.3(2) ?
C20 N4 H4 . . 105.0 ?
C12 N4 H4 2_667 . 105.0 ?
Cu2 N4 H4 . . 105.0 ?
N4 C12 C17 2_667 . 107.6(3) ?
N4 C12 C13 2_667 . 113.6(3) ?
C17 C12 C13 . . 111.0(3) ?
N4 C12 H12 2_667 . 108.1 ?
C17 C12 H12 . . 108.1 ?
C13 C12 H12 . . 108.1 ?
C12 C13 C14 . . 110.7(3) ?
C12 C13 H13A . . 109.5 ?
C14 C13 H13A . . 109.5 ?
C12 C13 H13B . . 109.5 ?
C14 C13 H13B . . 109.5 ?
H13A C13 H13B . . 108.1 ?
C15 C14 C13 . . 111.5(3) ?
C15 C14 H14A . . 109.3 ?
C13 C14 H14A . . 109.3 ?
C15 C14 H14B . . 109.3 ?
C13 C14 H14B . . 109.3 ?
H14A C14 H14B . . 108.0 ?
C16 C15 C14 . . 110.8(3) ?
C16 C15 H15A . . 109.5 ?
C14 C15 H15A . . 109.5 ?
C16 C15 H15B . . 109.5 ?
C14 C15 H15B . . 109.5 ?
H15A C15 H15B . . 108.1 ?
C15 C16 C17 . . 111.0(3) ?
C15 C16 H16A . . 109.4 ?
C17 C16 H16A . . 109.4 ?
C15 C16 H16B . . 109.4 ?
C17 C16 H16B . . 109.4 ?
H16A C16 H16B . . 108.0 ?
N3 C17 C12 . . 106.1(3) ?
N3 C17 C16 . . 113.7(3) ?
C12 C17 C16 . . 110.6(3) ?
N3 C17 H17 . . 108.7 ?
C12 C17 H17 . . 108.7 ?
C16 C17 H17 . . 108.7 ?
N3 C18 C19 . . 111.5(3) ?
N3 C18 H18A . . 109.3 ?
C19 C18 H18A . . 109.3 ?
N3 C18 H18B . . 109.3 ?
C19 C18 H18B . . 109.3 ?
H18A C18 H18B . . 108.0 ?
C18 C19 C20 . . 115.6(3) ?
C18 C19 H19A . . 108.4 ?
C20 C19 H19A . . 108.4 ?
C18 C19 H19B . . 108.4 ?
C20 C19 H19B . . 108.4 ?
H19A C19 H19B . . 107.4 ?
N4 C20 C19 . . 109.5(3) ?
N4 C20 C21 . . 111.4(3) ?
C19 C20 C21 . . 113.2(3) ?
N4 C20 H20 . . 107.5 ?
C19 C20 H20 . . 107.5 ?
C21 C20 H20 . . 107.5 ?
C20 C21 C22 . . 113.5(4) ?
C20 C21 H21A . . 108.9 ?
C22 C21 H21A . . 108.9 ?
C20 C21 H21B . . 108.9 ?
C22 C21 H21B . . 108.9 ?
H21A C21 H21B . . 107.7 ?
C21 C22 H22A . . 109.5 ?
C21 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C21 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 N1 2_566 2.016(3) ?
Cu1 N1 . 2.016(3) ?
Cu1 N2 2_566 2.055(3) ?
Cu1 N2 . 2.055(3) ?
Cu1 O1 . 2.658(4) ?
O1 H1O1 . 0.958(10) ?
O1 H2O1 . 0.960(10) ?
N1 C7 . 1.481(4) ?
N1 C6 . 1.488(4) ?
N1 H1 . 0.9900 ?
N2 C1 2_566 1.494(4) ?
N2 C9 . 1.498(4) ?
N2 H2 . 0.9900 ?
C1 C2 . 1.528(5) ?
C1 C6 . 1.537(5) ?
C1 H1A . 0.9900 ?
C2 C3 . 1.528(5) ?
C2 H2A . 0.9800 ?
C2 H2B . 0.9800 ?
C3 C4 . 1.528(6) ?
C3 H3A . 0.9800 ?
C3 H3B . 0.9800 ?
C4 C5 . 1.518(5) ?
C4 H4A . 0.9800 ?
C4 H4B . 0.9800 ?
C5 C6 . 1.530(5) ?
C5 H5A . 0.9800 ?
C5 H5B . 0.9800 ?
C6 H6 . 0.9900 ?
C7 C8 . 1.519(5) ?
C7 H7A . 0.9800 ?
C7 H7B . 0.9800 ?
C8 C9 . 1.525(5) ?
C8 H8A . 0.9800 ?
C8 H8B . 0.9800 ?
C9 C10 . 1.519(5) ?
C9 H9 . 0.9900 ?
C10 C11 . 1.531(5) ?
C10 H10A . 0.9800 ?
C10 H10B . 0.9800 ?
C11 H11A . 0.9700 ?
C11 H11B . 0.9700 ?
C11 H11C . 0.9700 ?
Cu2 N3 . 2.017(3) ?
Cu2 N3 2_667 2.017(3) ?
Cu2 N4 . 2.023(3) ?
Cu2 N4 2_667 2.023(3) ?
O2 H1O2 . 0.961(10) ?
O2 H2O2 . 0.963(10) ?
N3 C18 . 1.490(4) ?
N3 C17 . 1.492(4) ?
N3 H3 . 0.9900 ?
N4 C20 . 1.494(4) ?
N4 C12 2_667 1.495(4) ?
N4 H4 . 0.9900 ?
C12 C17 . 1.523(5) ?
C12 C13 . 1.526(5) ?
C12 H12 . 0.9900 ?
C13 C14 . 1.526(5) ?
C13 H13A . 0.9800 ?
C13 H13B . 0.9800 ?
C14 C15 . 1.522(6) ?
C14 H14A . 0.9800 ?
C14 H14B . 0.9800 ?
C15 C16 . 1.521(5) ?
C15 H15A . 0.9800 ?
C15 H15B . 0.9800 ?
C16 C17 . 1.526(5) ?
C16 H16A . 0.9800 ?
C16 H16B . 0.9800 ?
C17 H17 . 0.9900 ?
C18 C19 . 1.514(5) ?
C18 H18A . 0.9800 ?
C18 H18B . 0.9800 ?
C19 C20 . 1.516(5) ?
C19 H19A . 0.9800 ?
C19 H19B . 0.9800 ?
C20 C21 . 1.520(6) ?
C20 H20 . 0.9900 ?
C21 C22 . 1.533(6) ?
C21 H21A . 0.9800 ?
C21 H21B . 0.9800 ?
C22 H22A . 0.9700 ?
C22 H22B . 0.9700 ?
C22 H22C . 0.9700 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1 H1O1 Br1 2_666 0.958(10) 2.38(2) 3.299(3) 160(5) yes
O1 H2O1 Br1 . 0.960(10) 2.39(2) 3.314(3) 161(5) yes
O2 H1O2 Br2 2_667 0.961(10) 2.353(12) 3.311(4) 176(6) yes
O2 H2O2 Br2 1_655 0.963(10) 2.382(17) 3.335(4) 170(6) yes
N1 H1 Br1 . 0.99 2.54 3.517(3) 170.5 yes
N2 H2 O1 . 0.99 2.59 3.161(4) 116.3 yes
N3 H3 Br2 . 0.99 2.44 3.373(3) 157.0 yes
N4 H4 O2 1_455 0.99 1.98 2.957(5) 169.2 yes
C10 H10A O1 2_566 0.98 2.47 3.378(5) 154.4 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N2 C1 C2 C3 2_566 . . . -172.3(3) ?
C6 C1 C2 C3 . . . . -52.1(4) ?
C1 C2 C3 C4 . . . . 55.5(5) ?
C2 C3 C4 C5 . . . . -59.7(5) ?
C3 C4 C5 C6 . . . . 59.7(5) ?
C7 N1 C6 C5 . . . . -61.5(4) ?
Cu1 N1 C6 C5 . . . . 169.1(3) ?
C7 N1 C6 C1 . . . . 175.5(3) ?
Cu1 N1 C6 C1 . . . . 46.0(3) ?
C4 C5 C6 N1 . . . . -176.1(3) ?
C4 C5 C6 C1 . . . . -55.7(4) ?
N2 C1 C6 N1 2_566 . . . -58.0(3) ?
C2 C1 C6 N1 . . . . 177.2(3) ?
N2 C1 C6 C5 2_566 . . . 177.1(3) ?
C2 C1 C6 C5 . . . . 52.3(4) ?
C6 N1 C7 C8 . . . . 178.4(3) ?
Cu1 N1 C7 C8 . . . . -56.6(3) ?
N1 C7 C8 C9 . . . . 76.6(4) ?
C1 N2 C9 C10 2_566 . . . 52.8(4) ?
Cu1 N2 C9 C10 . . . . -79.2(3) ?
C1 N2 C9 C8 2_566 . . . -179.8(3) ?
Cu1 N2 C9 C8 . . . . 48.3(3) ?
C7 C8 C9 N2 . . . . -69.3(4) ?
C7 C8 C9 C10 . . . . 57.0(4) ?
N2 C9 C10 C11 . . . . 177.9(3) ?
C8 C9 C10 C11 . . . . 53.6(4) ?
N4 C12 C13 C14 2_667 . . . 177.4(3) ?
C17 C12 C13 C14 . . . . 56.0(4) ?
C12 C13 C14 C15 . . . . -55.6(5) ?
C13 C14 C15 C16 . . . . 55.8(5) ?
C14 C15 C16 C17 . . . . -56.3(5) ?
C18 N3 C17 C12 . . . . -178.7(3) ?
Cu2 N3 C17 C12 . . . . -43.5(3) ?
C18 N3 C17 C16 . . . . 59.5(4) ?
Cu2 N3 C17 C16 . . . . -165.4(3) ?
N4 C12 C17 N3 2_667 . . . 54.6(3) ?
C13 C12 C17 N3 . . . . 179.5(3) ?
N4 C12 C17 C16 2_667 . . . 178.3(3) ?
C13 C12 C17 C16 . . . . -56.7(4) ?
C15 C16 C17 N3 . . . . 176.2(3) ?
C15 C16 C17 C12 . . . . 56.9(4) ?
C17 N3 C18 C19 . . . . 176.7(3) ?
Cu2 N3 C18 C19 . . . . 47.4(4) ?
N3 C18 C19 C20 . . . . -68.4(4) ?
C12 N4 C20 C19 2_667 . . . 173.1(3) ?
Cu2 N4 C20 C19 . . . . -57.8(3) ?
C12 N4 C20 C21 2_667 . . . -60.9(4) ?
Cu2 N4 C20 C21 . . . . 68.2(4) ?
C18 C19 C20 N4 . . . . 74.7(4) ?
C18 C19 C20 C21 . . . . -50.3(4) ?
N4 C20 C21 C22 . . . . -179.8(4) ?
C19 C20 C21 C22 . . . . -55.8(5) ?

_cod_database_fobs_code 2243844
