#------------------------------------------------------------------------------
#$Date: 2017-08-07 04:53:34 +0300 (Mon, 07 Aug 2017) $
#$Revision: 199607 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/03/2020331.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_2020331
loop_
_publ_author_name
'Wegeberg, Christina'
'McKee, Vickie'
'McKenzie, Christine J.'
_publ_section_title
;
 A coordinatively flexible hexadentate ligand gives structurally isomeric
 complexes M₂(L)X₃ (M = Cu, Zn; X =
 Br, Cl)
;
_journal_coeditor_code           LG3178
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              68
_journal_page_last               74
_journal_paper_doi               10.1107/S2053229615023773
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac
'[Cu2 Br3 (C22 H24 N5 O2)] [Cu2 Br3 (C22 H24 N5 O2) (H2 O1)], 6.5H2 O'
_chemical_formula_moiety
'C22 H24 Br3 Cu2 N5 O2, C22 H26 Br3 Cu2 N5 O3, 6.5H2 O'
_chemical_formula_sum            'C44 H63 Br6 Cu4 N10 O11.5'
_chemical_formula_weight         1649.66
_chemical_name_systematic
;
Aquatribromido[μ-N,N,N'-tris(pyridin-2-\
ylmethyl)ethylenediamine-N'-acetato]dicopper(II)--tribromido[μ-\
N,N,N'-tris(pyridin-2-ylmethyl)ethylenediamine-\
N'-acetato]dicopper(II)--water (1/1/6.5)
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                112.087(3)
_cell_angle_beta                 94.380(3)
_cell_angle_gamma                90.486(3)
_cell_formula_units_Z            2
_cell_length_a                   11.2516(9)
_cell_length_b                   15.0606(10)
_cell_length_c                   18.3213(14)
_cell_measurement_reflns_used    7803
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      26.2
_cell_measurement_theta_min      2.37
_cell_volume                     2866.1(4)
_computing_cell_refinement
;
APEX2 (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
SHELXTL (Bruker, 2012) and Mercury (Macrae et al.,  2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 9.1
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker--Nonius X8 APEXII CCD'
_diffrn_measurement_method       'thin-slice ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.077
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11068
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_min         2.092
_exptl_absorpt_coefficient_mu    5.711
_exptl_absorpt_correction_T_max  0.429587
_exptl_absorpt_correction_T_min  0.302940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(TWINABS; Sheldrick, 2012)
;
_exptl_crystal_colour            'pale blue'
_exptl_crystal_density_diffrn    1.912
_exptl_crystal_description       needle
_exptl_crystal_F_000             1630
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.989
_refine_diff_density_min         -0.875
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     686
_refine_ls_number_reflns         11068
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.1097
_refine_ls_R_factor_gt           0.0540
_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)+(0.0462P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.1139
_reflns_number_gt                7261
_reflns_number_total             11068
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            lg3178sup1.cif
_cod_data_source_block           III_vCM14087twin5
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-08-07

 Adding full bibliography for 2020329--2020331.cif.

 Adding full bibliography for 2020329--2020331.cif.
;
_cod_original_formula_sum        'C44 H63 Br6 Cu4 N10 O11.50'
_cod_database_code               2020331
_cod_database_fobs_code          2020331
#BEGIN Tags that were not found in dictionaries:
_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   0.395
_shelx_estimated_absorpt_t_max   0.763
#END Tags that were not found in dictionaries
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_attached_hydrogens
Cu Cu1 0.40326(9) 0.55531(7) 0.18085(6) 0.0173(2) Uani d 1 0
Cu Cu2 -0.00160(9) 0.57391(7) 0.30625(6) 0.0177(2) Uani d 1 0
Br Br1 0.62240(8) 0.53381(7) 0.16191(6) 0.0290(2) Uani d 1 0
Br Br2 0.25880(9) 0.43804(6) 0.08770(5) 0.0256(2) Uani d 1 0
Br Br3 0.07600(9) 0.45736(7) 0.35413(6) 0.0337(3) Uani d 1 0
N N1 0.4155(6) 0.4927(4) 0.2587(4) 0.0172(16) Uani d 1 0
C C1 0.4096(7) 0.3982(6) 0.2432(6) 0.027(2) Uani d 1 0
H H1 0.3994 0.3541 0.1899 0.032 Uiso calc 1 0
C C2 0.4181(8) 0.3639(6) 0.3029(5) 0.026(2) Uani d 1 0
H H2 0.4154 0.2967 0.2905 0.031 Uiso calc 1 0
C C3 0.4306(8) 0.4261(7) 0.3804(6) 0.033(3) Uani d 1 0
H H3 0.4349 0.4026 0.4219 0.040 Uiso calc 1 0
C C4 0.4368(7) 0.5242(6) 0.3974(5) 0.021(2) Uani d 1 0
H H4 0.4453 0.5692 0.4504 0.026 Uiso calc 1 0
C C5 0.4302(7) 0.5545(6) 0.3340(5) 0.017(2) Uani d 1 0
C C6 0.4458(7) 0.6589(6) 0.3450(5) 0.018(2) Uani d 1 0
H H6A 0.4237 0.7006 0.3980 0.022 Uiso calc 1 0
H H6B 0.5302 0.6741 0.3409 0.022 Uiso calc 1 0
N N2 0.3931(6) 0.6521(4) 0.1311(4) 0.0206(17) Uani d 1 0
C C7 0.3885(8) 0.6315(6) 0.0521(5) 0.024(2) Uani d 1 0
H H7 0.3887 0.5666 0.0163 0.028 Uiso calc 1 0
C C8 0.3836(8) 0.7044(7) 0.0230(5) 0.026(2) Uani d 1 0
H H8 0.3831 0.6898 -0.0322 0.031 Uiso calc 1 0
C C9 0.3794(7) 0.7961(6) 0.0738(5) 0.024(2) Uani d 1 0
H H9 0.3729 0.8462 0.0543 0.029 Uiso calc 1 0
C C10 0.3846(7) 0.8171(6) 0.1534(5) 0.023(2) Uani d 1 0
H H10 0.3822 0.8817 0.1894 0.027 Uiso calc 1 0
C C11 0.3934(7) 0.7424(6) 0.1817(5) 0.017(2) Uani d 1 0
C C12 0.4091(7) 0.7620(6) 0.2687(5) 0.018(2) Uani d 1 0
H H12A 0.4942 0.7779 0.2881 0.022 Uiso calc 1 0
H H12B 0.3622 0.8176 0.2978 0.022 Uiso calc 1 0
N N3 -0.0465(6) 0.4914(4) 0.1950(4) 0.0139(16) Uani d 1 0
C C13 -0.0614(7) 0.3968(6) 0.1625(5) 0.020(2) Uani d 1 0
H H13 -0.0500 0.3615 0.1957 0.024 Uiso calc 1 0
C C14 -0.0924(7) 0.3465(6) 0.0828(5) 0.023(2) Uani d 1 0
H H14 -0.1036 0.2787 0.0620 0.027 Uiso calc 1 0
C C15 -0.1066(8) 0.3972(6) 0.0350(6) 0.025(2) Uani d 1 0
H H15 -0.1264 0.3645 -0.0202 0.030 Uiso calc 1 0
C C16 -0.0918(7) 0.4979(6) 0.0672(5) 0.019(2) Uani d 1 0
H H16 -0.1010 0.5345 0.0349 0.023 Uiso calc 1 0
C C17 -0.0633(7) 0.5415(5) 0.1482(5) 0.0138(19) Uani d 1 0
C C18 -0.0544(7) 0.6486(6) 0.1890(5) 0.0166(19) Uani d 1 0
H H18A -0.0254 0.6774 0.1529 0.020 Uiso calc 1 0
H H18B -0.1343 0.6731 0.2032 0.020 Uiso calc 1 0
N N4 0.3688(6) 0.6764(4) 0.2834(4) 0.0154(16) Uani d 1 0
C C19 0.2442(7) 0.6811(6) 0.3058(5) 0.019(2) Uani d 1 0
H H19A 0.2357 0.7414 0.3517 0.023 Uiso calc 1 0
H H19B 0.2266 0.6268 0.3218 0.023 Uiso calc 1 0
C C20 0.1540(7) 0.6772(6) 0.2375(5) 0.0160(19) Uani d 1 0
H H20A 0.1680 0.7336 0.2234 0.019 Uiso calc 1 0
H H20B 0.1648 0.6187 0.1905 0.019 Uiso calc 1 0
N N5 0.0282(6) 0.6766(4) 0.2611(4) 0.0157(16) Uani d 1 0
C C21 0.0019(8) 0.7690(6) 0.3243(5) 0.021(2) Uani d 1 0
H H21A -0.0816 0.7850 0.3150 0.025 Uiso calc 1 0
H H21B 0.0550 0.8208 0.3226 0.025 Uiso calc 1 0
C C22 0.0199(7) 0.7629(7) 0.4043(5) 0.023(2) Uani d 1 0
O O1 0.0330(5) 0.6793(4) 0.4075(3) 0.0194(13) Uani d 1 0
O O2 0.0222(6) 0.8370(4) 0.4656(4) 0.0398(18) Uani d 1 0
Cu Cu3 0.70717(10) 0.09427(7) 0.22562(6) 0.0212(3) Uani d 1 0
Cu Cu4 1.13409(10) -0.01614(7) 0.21751(6) 0.0203(3) Uani d 1 0
Br Br4 0.47160(8) 0.09019(6) 0.25193(6) 0.0282(2) Uani d 1 0
Br Br5 0.75962(11) 0.13000(7) 0.11421(6) 0.0422(3) Uani d 1 0
Br Br6 1.04997(9) -0.15919(6) 0.12065(6) 0.0312(2) Uani d 1 0
N N6 0.6954(6) -0.0484(5) 0.1715(4) 0.0221(17) Uani d 1 0
C C23 0.6770(8) -0.0997(6) 0.0939(6) 0.029(2) Uani d 1 0
H H23 0.6677 -0.0671 0.0584 0.035 Uiso calc 1 0
C C24 0.6709(8) -0.1985(6) 0.0638(5) 0.027(2) Uani d 1 0
H H24 0.6598 -0.2335 0.0084 0.032 Uiso calc 1 0
C C25 0.6813(8) -0.2461(6) 0.1149(6) 0.034(3) Uani d 1 0
H H25 0.6769 -0.3142 0.0956 0.040 Uiso calc 1 0
C C26 0.6983(8) -0.1920(6) 0.1953(6) 0.027(2) Uani d 1 0
H H26 0.7056 -0.2229 0.2320 0.032 Uiso calc 1 0
C C27 0.7044(7) -0.0942(6) 0.2219(5) 0.020(2) Uani d 1 0
C C28 0.7169(8) -0.0307(6) 0.3085(5) 0.023(2) Uani d 1 0
H H28A 0.6370 -0.0169 0.3284 0.027 Uiso calc 1 0
H H28B 0.7617 -0.0635 0.3390 0.027 Uiso calc 1 0
N N7 0.7297(6) 0.2275(5) 0.3049(4) 0.0227(17) Uani d 1 0
C C29 0.7216(8) 0.3103(6) 0.2910(6) 0.026(2) Uani d 1 0
H H29 0.7055 0.3064 0.2382 0.031 Uiso calc 1 0
C C30 0.7361(8) 0.3986(6) 0.3508(6) 0.033(3) Uani d 1 0
H H30 0.7288 0.4549 0.3394 0.040 Uiso calc 1 0
C C31 0.7617(9) 0.4058(7) 0.4281(6) 0.036(3) Uani d 1 0
H H31 0.7733 0.4668 0.4699 0.043 Uiso calc 1 0
C C32 0.7698(8) 0.3229(6) 0.4433(6) 0.029(2) Uani d 1 0
H H32 0.7872 0.3255 0.4957 0.034 Uiso calc 1 0
C C33 0.7519(8) 0.2354(6) 0.3800(5) 0.022(2) Uani d 1 0
C C34 0.7577(8) 0.1416(6) 0.3937(5) 0.024(2) Uani d 1 0
H H34A 0.8218 0.1472 0.4355 0.029 Uiso calc 1 0
H H34B 0.6811 0.1282 0.4116 0.029 Uiso calc 1 0
N N8 1.1389(6) 0.0651(4) 0.1559(4) 0.0178(16) Uani d 1 0
C C35 1.1268(7) 0.0387(6) 0.0774(5) 0.025(2) Uani d 1 0
H H35 1.1173 -0.0276 0.0452 0.030 Uiso calc 1 0
C C36 1.1276(8) 0.1046(6) 0.0412(5) 0.026(2) Uani d 1 0
H H36 1.1193 0.0837 -0.0148 0.031 Uiso calc 1 0
C C37 1.1404(8) 0.1997(6) 0.0873(5) 0.024(2) Uani d 1 0
H H37 1.1396 0.2457 0.0633 0.029 Uiso calc 1 0
C C38 1.1546(8) 0.2298(6) 0.1681(5) 0.025(2) Uani d 1 0
H H38 1.1648 0.2961 0.2003 0.029 Uiso calc 1 0
C C39 1.1537(7) 0.1612(6) 0.2020(5) 0.0167(19) Uani d 1 0
C C40 1.1735(7) 0.1829(6) 0.2884(5) 0.017(2) Uani d 1 0
H H40A 1.2602 0.1862 0.3039 0.021 Uiso calc 1 0
H H40B 1.1414 0.2461 0.3181 0.021 Uiso calc 1 0
N N9 0.7818(6) 0.0607(5) 0.3187(4) 0.0193(17) Uani d 1 0
C C41 0.9123(8) 0.0428(6) 0.3136(5) 0.024(2) Uani d 1 0
H H41A 0.9230 -0.0129 0.2644 0.028 Uiso calc 1 0
H H41B 0.9426 0.0261 0.3587 0.028 Uiso calc 1 0
C C42 0.9868(7) 0.1289(5) 0.3140(5) 0.0170(19) Uani d 1 0
H H42A 0.9572 0.1457 0.2687 0.020 Uiso calc 1 0
H H42B 0.9766 0.1848 0.3632 0.020 Uiso calc 1 0
N N10 1.1149(6) 0.1089(5) 0.3091(4) 0.0173(16) Uani d 1 0
C C43 1.1735(8) 0.0994(6) 0.3815(5) 0.027(2) Uani d 1 0
H H43A 1.1176 0.1179 0.4235 0.032 Uiso calc 1 0
H H43B 1.2446 0.1437 0.4010 0.032 Uiso calc 1 0
C C44 1.2112(8) -0.0036(7) 0.3646(6) 0.032(3) Uani d 1 0
O O3 1.1880(5) -0.0656(4) 0.2950(4) 0.0292(16) Uani d 1 0
O O4 1.2605(7) -0.0207(5) 0.4205(5) 0.062(2) Uani d 1 0
O O5 -0.1995(5) 0.6110(4) 0.3193(3) 0.0311(16) Uani d 1 2
O O6 0.2956(6) 0.3206(4) 0.5363(3) 0.0319(16) Uani d 1 2
O O7 0.0772(5) 0.3326(4) 0.4671(3) 0.0292(16) Uani d 1 2
O O8 0.3234(6) 0.1477(5) 0.5765(4) 0.0442(19) Uani d 1 2
O O9 0.4745(6) 0.2287(4) 0.4432(4) 0.0351(17) Uani d 1 2
O O10 0.5598(6) 0.1138(5) 0.5236(4) 0.0429(19) Uani d 1 2
O O11 0.4555(9) 0.1661(7) 0.0956(5) 0.094(3) Uani d 1 2
O O12 0.1109(12) 0.0290(8) 0.5442(7) 0.038(3) Uani d 0.5 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_publ_flag
N1 Cu1 N2 163.4(3) y
N1 Cu1 N4 81.7(3) y
N2 Cu1 N4 82.1(3) y
N1 Cu1 Br2 95.53(19) y
N2 Cu1 Br2 97.3(2) y
N4 Cu1 Br2 127.66(18) y
N1 Cu1 Br1 90.5(2) y
N2 Cu1 Br1 92.5(2) y
N4 Cu1 Br1 113.38(18) y
Br2 Cu1 Br1 118.91(5) y
O1 Cu2 N3 166.6(2) y
O1 Cu2 N5 83.8(2) y
N3 Cu2 N5 84.0(3) y
O1 Cu2 O5 86.6(2) y
N3 Cu2 O5 88.4(2) y
N5 Cu2 O5 92.0(2) y
O1 Cu2 Br3 93.36(17) y
N3 Cu2 Br3 99.98(19) y
N5 Cu2 Br3 148.96(19) y
O5 Cu2 Br3 118.76(16) y
C5 N1 C1 119.1(7) ?
C5 N1 Cu1 113.8(5) ?
C1 N1 Cu1 127.1(6) ?
N1 C1 C2 121.3(8) ?
N1 C1 H1 119.3 ?
C2 C1 H1 119.3 ?
C3 C2 C1 120.4(8) ?
C3 C2 H2 119.8 ?
C1 C2 H2 119.8 ?
C2 C3 C4 119.0(8) ?
C2 C3 H3 120.5 ?
C4 C3 H3 120.5 ?
C3 C4 C5 117.9(8) ?
C3 C4 H4 121.0 ?
C5 C4 H4 121.0 ?
N1 C5 C4 122.3(7) ?
N1 C5 C6 115.1(7) ?
C4 C5 C6 122.6(7) ?
N4 C6 C5 108.8(6) ?
N4 C6 H6A 109.9 ?
C5 C6 H6A 109.9 ?
N4 C6 H6B 109.9 ?
C5 C6 H6B 109.9 ?
H6A C6 H6B 108.3 ?
C11 N2 C7 120.3(7) ?
C11 N2 Cu1 114.8(6) ?
C7 N2 Cu1 124.9(6) ?
N2 C7 C8 120.6(8) ?
N2 C7 H7 119.7 ?
C8 C7 H7 119.7 ?
C9 C8 C7 119.4(9) ?
C9 C8 H8 120.3 ?
C7 C8 H8 120.3 ?
C8 C9 C10 120.1(8) ?
C8 C9 H9 120.0 ?
C10 C9 H9 120.0 ?
C9 C10 C11 119.5(8) ?
C9 C10 H10 120.2 ?
C11 C10 H10 120.2 ?
N2 C11 C10 120.0(8) ?
N2 C11 C12 118.3(7) ?
C10 C11 C12 121.6(8) ?
N4 C12 C11 110.0(6) ?
N4 C12 H12A 109.7 ?
C11 C12 H12A 109.7 ?
N4 C12 H12B 109.7 ?
C11 C12 H12B 109.7 ?
H12A C12 H12B 108.2 ?
C13 N3 C17 118.3(7) ?
C13 N3 Cu2 128.9(6) ?
C17 N3 Cu2 112.8(5) ?
N3 C13 C14 123.6(8) ?
N3 C13 H13 118.2 ?
C14 C13 H13 118.2 ?
C15 C14 C13 118.1(8) ?
C15 C14 H14 121.0 ?
C13 C14 H14 121.0 ?
C14 C15 C16 120.1(8) ?
C14 C15 H15 120.0 ?
C16 C15 H15 120.0 ?
C17 C16 C15 117.2(8) ?
C17 C16 H16 121.4 ?
C15 C16 H16 121.4 ?
N3 C17 C16 122.7(7) ?
N3 C17 C18 116.0(7) ?
C16 C17 C18 121.3(7) ?
N5 C18 C17 110.3(6) ?
N5 C18 H18A 109.6 ?
C17 C18 H18A 109.6 ?
N5 C18 H18B 109.6 ?
C17 C18 H18B 109.6 ?
H18A C18 H18B 108.1 ?
C6 N4 C19 107.8(6) ?
C6 N4 C12 112.9(6) ?
C19 N4 C12 113.4(6) ?
C6 N4 Cu1 101.2(4) ?
C19 N4 Cu1 115.2(5) ?
C12 N4 Cu1 105.9(5) ?
N4 C19 C20 111.8(7) ?
N4 C19 H19A 109.3 ?
C20 C19 H19A 109.3 ?
N4 C19 H19B 109.3 ?
C20 C19 H19B 109.3 ?
H19A C19 H19B 107.9 ?
N5 C20 C19 110.1(6) ?
N5 C20 H20A 109.6 ?
C19 C20 H20A 109.6 ?
N5 C20 H20B 109.6 ?
C19 C20 H20B 109.6 ?
H20A C20 H20B 108.1 ?
C18 N5 C21 114.4(6) ?
C18 N5 C20 108.2(6) ?
C21 N5 C20 111.8(6) ?
C18 N5 Cu2 104.4(5) ?
C21 N5 Cu2 105.4(5) ?
C20 N5 Cu2 112.5(4) ?
N5 C21 C22 110.9(7) ?
N5 C21 H21A 109.5 ?
C22 C21 H21A 109.5 ?
N5 C21 H21B 109.5 ?
C22 C21 H21B 109.5 ?
H21A C21 H21B 108.1 ?
O2 C22 O1 121.5(8) ?
O2 C22 C21 120.4(8) ?
O1 C22 C21 118.1(7) ?
C22 O1 Cu2 113.7(5) ?
N7 Cu3 N6 164.5(3) y
N7 Cu3 N9 82.7(3) y
N6 Cu3 N9 82.1(3) y
N7 Cu3 Br5 96.3(2) y
N6 Cu3 Br5 97.4(2) y
N9 Cu3 Br5 141.93(19) y
N7 Cu3 Br4 91.0(2) y
N6 Cu3 Br4 88.7(2) y
N9 Cu3 Br4 99.52(19) y
Br5 Cu3 Br4 118.54(5) y
O3 Cu4 N8 156.6(3) y
O3 Cu4 N10 86.3(3) y
N8 Cu4 N10 84.2(3) y
O3 Cu4 Br6 98.34(19) y
N8 Cu4 Br6 100.6(2) y
N10 Cu4 Br6 149.85(19) y
C23 N6 C27 119.2(7) ?
C23 N6 Cu3 127.5(6) ?
C27 N6 Cu3 113.3(6) ?
N6 C23 C24 121.8(9) ?
N6 C23 H23 119.1 ?
C24 C23 H23 119.1 ?
C25 C24 C23 119.4(9) ?
C25 C24 H24 120.3 ?
C23 C24 H24 120.3 ?
C24 C25 C26 118.2(8) ?
C24 C25 H25 120.9 ?
C26 C25 H25 120.9 ?
C27 C26 C25 120.0(9) ?
C27 C26 H26 120.0 ?
C25 C26 H26 120.0 ?
N6 C27 C26 121.4(8) ?
N6 C27 C28 115.7(8) ?
C26 C27 C28 122.9(8) ?
N9 C28 C27 108.8(7) ?
N9 C28 H28A 109.9 ?
C27 C28 H28A 109.9 ?
N9 C28 H28B 109.9 ?
C27 C28 H28B 109.9 ?
H28A C28 H28B 108.3 ?
C33 N7 C29 117.5(8) ?
C33 N7 Cu3 115.4(5) ?
C29 N7 Cu3 127.1(6) ?
N7 C29 C30 122.0(9) ?
N7 C29 H29 119.0 ?
C30 C29 H29 119.0 ?
C29 C30 C31 119.9(9) ?
C29 C30 H30 120.1 ?
C31 C30 H30 120.1 ?
C32 C31 C30 119.0(9) ?
C32 C31 H31 120.5 ?
C30 C31 H31 120.5 ?
C31 C32 C33 118.2(9) ?
C31 C32 H32 120.9 ?
C33 C32 H32 120.9 ?
N7 C33 C32 123.4(8) ?
N7 C33 C34 116.2(7) ?
C32 C33 C34 120.4(8) ?
N9 C34 C33 110.1(7) ?
N9 C34 H34A 109.6 ?
C33 C34 H34A 109.6 ?
N9 C34 H34B 109.6 ?
C33 C34 H34B 109.6 ?
H34A C34 H34B 108.2 ?
C35 N8 C39 118.5(7) ?
C35 N8 Cu4 128.3(6) ?
C39 N8 Cu4 113.2(6) ?
N8 C35 C36 122.4(8) ?
N8 C35 H35 118.8 ?
C36 C35 H35 118.8 ?
C37 C36 C35 118.8(9) ?
C37 C36 H36 120.6 ?
C35 C36 H36 120.6 ?
C36 C37 C38 120.7(8) ?
C36 C37 H37 119.7 ?
C38 C37 H37 119.7 ?
C37 C38 C39 118.6(8) ?
C37 C38 H38 120.7 ?
C39 C38 H38 120.7 ?
N8 C39 C38 121.0(8) ?
N8 C39 C40 114.4(7) ?
C38 C39 C40 124.5(7) ?
N10 C40 C39 110.9(7) ?
N10 C40 H40A 109.5 ?
C39 C40 H40A 109.5 ?
N10 C40 H40B 109.5 ?
C39 C40 H40B 109.5 ?
H40A C40 H40B 108.0 ?
C28 N9 C41 108.8(6) ?
C28 N9 C34 112.6(6) ?
C41 N9 C34 112.1(6) ?
C28 N9 Cu3 103.6(5) ?
C41 N9 Cu3 112.4(5) ?
C34 N9 Cu3 107.1(5) ?
N9 C41 C42 113.5(7) ?
N9 C41 H41A 108.9 ?
C42 C41 H41A 108.9 ?
N9 C41 H41B 108.9 ?
C42 C41 H41B 108.9 ?
H41A C41 H41B 107.7 ?
N10 C42 C41 112.1(6) ?
N10 C42 H42A 109.2 ?
C41 C42 H42A 109.2 ?
N10 C42 H42B 109.2 ?
C41 C42 H42B 109.2 ?
H42A C42 H42B 107.9 ?
C40 N10 C42 108.2(6) ?
C40 N10 C43 112.9(6) ?
C42 N10 C43 113.5(7) ?
C40 N10 Cu4 105.3(5) ?
C42 N10 Cu4 109.3(5) ?
C43 N10 Cu4 107.2(5) ?
N10 C43 C44 111.2(7) ?
N10 C43 H43A 109.4 ?
C44 C43 H43A 109.4 ?
N10 C43 H43B 109.4 ?
C44 C43 H43B 109.4 ?
H43A C43 H43B 108.0 ?
O4 C44 O3 124.6(9) ?
O4 C44 C43 117.4(9) ?
O3 C44 C43 118.0(8) ?
C44 O3 Cu4 115.6(6) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 N1 1.982(7) y
Cu1 N2 1.989(7) y
Cu1 N4 2.133(6) y
Cu2 O1 1.944(5) y
Cu1 Br2 2.4361(13) y
Cu1 Br1 2.5228(14) y
Cu2 N3 1.970(6) y
Cu2 N5 2.046(6) y
Cu2 O5 2.309(6) y
Cu2 Br3 2.3832(13) y
N1 C5 1.340(10) ?
N1 C1 1.343(10) ?
C1 C2 1.371(11) ?
C1 H1 0.9500 ?
C2 C3 1.371(13) ?
C2 H2 0.9500 ?
C3 C4 1.391(12) ?
C3 H3 0.9500 ?
C4 C5 1.395(11) ?
C4 H4 0.9500 ?
C5 C6 1.515(11) ?
C6 N4 1.475(10) ?
C6 H6A 0.9900 ?
C6 H6B 0.9900 ?
N2 C11 1.326(10) ?
N2 C7 1.359(11) ?
C7 C8 1.389(11) ?
C7 H7 0.9500 ?
C8 C9 1.347(12) ?
C8 H8 0.9500 ?
C9 C10 1.369(12) ?
C9 H9 0.9500 ?
C10 C11 1.405(11) ?
C10 H10 0.9500 ?
C11 C12 1.504(11) ?
C12 N4 1.487(10) ?
C12 H12A 0.9900 ?
C12 H12B 0.9900 ?
N3 C13 1.325(10) ?
N3 C17 1.343(9) ?
C13 C14 1.383(12) ?
C13 H13 0.9500 ?
C14 C15 1.364(12) ?
C14 H14 0.9500 ?
C15 C16 1.409(11) ?
C15 H15 0.9500 ?
C16 C17 1.388(11) ?
C16 H16 0.9500 ?
C17 C18 1.500(10) ?
C18 N5 1.474(10) ?
C18 H18A 0.9900 ?
C18 H18B 0.9900 ?
N4 C19 1.485(10) ?
C19 C20 1.532(11) ?
C19 H19A 0.9900 ?
C19 H19B 0.9900 ?
C20 N5 1.513(10) ?
C20 H20A 0.9900 ?
C20 H20B 0.9900 ?
N5 C21 1.488(9) ?
C21 C22 1.501(11) ?
C21 H21A 0.9900 ?
C21 H21B 0.9900 ?
C22 O2 1.248(10) ?
C22 O1 1.292(10) ?
Cu3 N6 1.998(7) y
Cu3 N7 1.986(7) y
Cu3 N9 2.075(7) y
Cu3 Br4 2.7342(15) y
Cu3 Br5 2.4102(14) y
Cu4 N8 1.955(7) y
Cu4 N10 2.023(7) y
Cu4 O3 1.900(6) y
Cu4 Br6 2.3496(14) y
N6 C23 1.337(11) ?
N6 C27 1.343(11) ?
C23 C24 1.378(12) ?
C23 H23 0.9500 ?
C24 C25 1.375(12) ?
C24 H24 0.9500 ?
C25 C26 1.387(13) ?
C25 H25 0.9500 ?
C26 C27 1.365(11) ?
C26 H26 0.9500 ?
C27 C28 1.509(12) ?
C28 N9 1.494(10) ?
C28 H28A 0.9900 ?
C28 H28B 0.9900 ?
N7 C33 1.340(11) ?
N7 C29 1.365(10) ?
C29 C30 1.367(12) ?
C29 H29 0.9500 ?
C30 C31 1.386(13) ?
C30 H30 0.9500 ?
C31 C32 1.381(12) ?
C31 H31 0.9500 ?
C32 C33 1.390(12) ?
C32 H32 0.9500 ?
C33 C34 1.527(11) ?
C34 N9 1.500(10) ?
C34 H34A 0.9900 ?
C34 H34B 0.9900 ?
N8 C35 1.336(10) ?
N8 C39 1.375(10) ?
C35 C36 1.385(11) ?
C35 H35 0.9500 ?
C36 C37 1.362(11) ?
C36 H36 0.9500 ?
C37 C38 1.371(12) ?
C37 H37 0.9500 ?
C38 C39 1.392(11) ?
C38 H38 0.9500 ?
C39 C40 1.489(11) ?
C40 N10 1.471(10) ?
C40 H40A 0.9900 ?
C40 H40B 0.9900 ?
N9 C41 1.498(10) ?
C41 C42 1.535(11) ?
C41 H41A 0.9900 ?
C41 H41B 0.9900 ?
C42 N10 1.477(10) ?
C42 H42A 0.9900 ?
C42 H42B 0.9900 ?
N10 C43 1.492(10) ?
C43 C44 1.534(12) ?
C43 H43A 0.9900 ?
C43 H43B 0.9900 ?
C44 O4 1.240(11) ?
C44 O3 1.271(11) ?
