#------------------------------------------------------------------------------
#$Date: 2018-01-03 05:09:08 +0200 (Wed, 03 Jan 2018) $
#$Revision: 204673 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/51/7045194.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_7045194
loop_
_publ_author_name
'Li, S. T.'
'Braun-Cula, B'
'Hoof, S.'
'Limberg, C.'
_publ_section_title
;
 Copper(i) complexes based on ligand systems with two different binding
 sites: synthesis, structures and reaction with O2.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              544
_journal_page_last               560
_journal_paper_doi               10.1039/c7dt03752j
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C72 H88 Br6 Cu6 N12 O2'
_chemical_formula_sum            'C72 H88 Br6 Cu6 N12 O2'
_chemical_formula_weight         2014.24
_chemical_name_systematic
;
 ?
;
_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
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2017-08-03 deposited with the CCDC.
2017-11-30 downloaded from the CCDC.
;
_cell_angle_alpha                94.999(4)
_cell_angle_beta                 103.629(4)
_cell_angle_gamma                91.613(4)
_cell_formula_units_Z            1
_cell_length_a                   9.3339(4)
_cell_length_b                   12.9707(6)
_cell_length_c                   15.5982(7)
_cell_measurement_reflns_used    22450
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.03
_cell_measurement_theta_min      3.16
_cell_volume                     1825.96(15)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22251
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.617
_diffrn_reflns_theta_min         3.157
_exptl_absorpt_coefficient_mu    5.053
_exptl_absorpt_correction_T_max  0.1770
_exptl_absorpt_correction_T_min  0.1106
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Spek, 2003'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.832
_exptl_crystal_description       block
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         6837
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0279
_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)+(0.0233P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0516
_refine_ls_wR_factor_ref         0.0538
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5673
_reflns_number_total             6837
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt03752j2.cif
_cod_data_source_block           sl100
_cod_original_cell_volume        1825.96(14)
_cod_database_code               7045194
_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   0.332
_shelx_estimated_absorpt_t_max   0.431
_shelxl_version_number           2013-4
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
Br1 Br 1.09518(3) 0.36448(2) 0.49658(2) 0.02372(8) Uani 1 1 d . .
Br2 Br 1.01092(3) 0.50119(2) 0.26528(2) 0.02069(7) Uani 1 1 d . .
Br3 Br 0.41820(3) 0.97272(2) 0.12115(2) 0.02054(7) Uani 1 1 d . .
Cu1 Cu 0.99044(4) 0.50587(3) 0.41134(2) 0.02174(9) Uani 1 1 d . .
Cu2 Cu 0.83767(4) 0.35924(3) 0.26309(2) 0.01683(8) Uani 1 1 d . .
Cu3 Cu 0.52964(4) 0.87175(3) 0.23090(2) 0.01684(8) Uani 1 1 d . .
O1 O 0.6927(2) 0.53446(14) 0.11450(11) 0.0140(4) Uani 1 1 d . .
N3 N 0.6513(3) 0.37060(18) 0.30223(14) 0.0157(5) Uani 1 1 d . .
N1 N 0.6660(3) 0.31351(18) 0.12726(14) 0.0155(5) Uani 1 1 d . .
N4 N 0.6716(3) 0.74070(18) 0.21806(14) 0.0154(5) Uani 1 1 d . .
N6 N 0.7149(3) 0.92789(18) 0.34261(14) 0.0164(5) Uani 1 1 d . .
N5 N 0.4608(2) 0.78487(18) 0.32863(14) 0.0152(5) Uani 1 1 d . .
N2 N 0.9195(3) 0.22514(19) 0.22303(15) 0.0185(5) Uani 1 1 d . .
C1 C 0.5235(3) 0.3654(2) 0.24000(18) 0.0161(6) Uani 1 1 d . .
C2 C 0.5258(3) 0.3498(2) 0.14279(18) 0.0181(6) Uani 1 1 d . .
H2A H 0.4453 0.2988 0.1118 0.022 Uiso 1 1 calc R U
H2B H 0.5057 0.4162 0.1165 0.022 Uiso 1 1 calc R U
C3 C 0.7134(3) 0.3553(2) 0.05642(17) 0.0155(6) Uani 1 1 d . .
C4 C 0.7293(3) 0.4619(2) 0.05389(16) 0.0139(6) Uani 1 1 d . .
C5 C 0.7270(3) 0.6304(2) 0.08985(17) 0.0146(6) Uani 1 1 d . .
C6 C 0.7075(3) 0.7257(2) 0.13232(17) 0.0146(6) Uani 1 1 d . .
C7 C 0.8413(3) 0.8791(2) 0.31749(18) 0.0188(6) Uani 1 1 d . .
H7A H 0.9278 0.8885 0.3688 0.023 Uiso 1 1 calc R U
H7B H 0.8660 0.9147 0.2688 0.023 Uiso 1 1 calc R U
C8 C 0.8123(3) 0.7643(2) 0.28782(18) 0.0178(6) Uani 1 1 d . .
H8A H 0.8957 0.7384 0.2644 0.021 Uiso 1 1 calc R U
H8B H 0.8080 0.7267 0.3398 0.021 Uiso 1 1 calc R U
C9 C 0.6856(3) 0.8868(2) 0.42372(17) 0.0182(6) Uani 1 1 d . .
H9A H 0.7123 0.9419 0.4736 0.022 Uiso 1 1 calc R U
H9B H 0.7498 0.8285 0.4392 0.022 Uiso 1 1 calc R U
C10 C 0.5247(3) 0.8495(2) 0.41285(18) 0.0176(6) Uani 1 1 d . .
H10A H 0.5183 0.8089 0.4629 0.021 Uiso 1 1 calc R U
H10B H 0.4644 0.9106 0.4162 0.021 Uiso 1 1 calc R U
C11 C 0.5314(3) 0.6836(2) 0.32541(17) 0.0173(6) Uani 1 1 d . .
H11A H 0.4612 0.6284 0.3328 0.021 Uiso 1 1 calc R U
H11B H 0.6190 0.6855 0.3758 0.021 Uiso 1 1 calc R U
C12 C 0.5793(3) 0.6560(2) 0.23920(18) 0.0172(6) Uani 1 1 d . .
H12A H 0.6358 0.5925 0.2446 0.021 Uiso 1 1 calc R U
H12B H 0.4905 0.6412 0.1899 0.021 Uiso 1 1 calc R U
C13 C 0.2962(3) 0.7684(2) 0.31337(18) 0.0182(6) Uani 1 1 d . .
H13 H 0.2642 0.7143 0.2620 0.022 Uiso 1 1 calc R U
C14 C 0.2175(4) 0.8650(3) 0.2863(2) 0.0278(7) Uani 1 1 d . .
H14A H 0.2313 0.9161 0.3380 0.042 Uiso 1 1 calc R U
H14B H 0.1119 0.8474 0.2627 0.042 Uiso 1 1 calc R U
H14C H 0.2583 0.8940 0.2406 0.042 Uiso 1 1 calc R U
C15 C 0.2461(3) 0.7271(2) 0.39136(18) 0.0209(6) Uani 1 1 d . .
H15A H 0.2971 0.6640 0.4072 0.031 Uiso 1 1 calc R U
H15B H 0.1393 0.7115 0.3744 0.031 Uiso 1 1 calc R U
H15C H 0.2700 0.7797 0.4424 0.031 Uiso 1 1 calc R U
C16 C 0.7319(3) 1.0432(2) 0.34800(19) 0.0213(6) Uani 1 1 d . .
H16 H 0.7421 1.0610 0.2885 0.026 Uiso 1 1 calc R U
C17 C 0.5938(4) 1.0928(2) 0.3638(2) 0.0243(7) Uani 1 1 d . .
H17A H 0.5076 1.0630 0.3187 0.037 Uiso 1 1 calc R U
H17B H 0.6028 1.1677 0.3602 0.037 Uiso 1 1 calc R U
H17C H 0.5818 1.0798 0.4227 0.037 Uiso 1 1 calc R U
C18 C 0.8705(4) 1.0902(3) 0.4159(2) 0.0290(7) Uani 1 1 d . .
H18A H 0.8654 1.0742 0.4754 0.044 Uiso 1 1 calc R U
H18B H 0.8758 1.1656 0.4141 0.044 Uiso 1 1 calc R U
H18C H 0.9585 1.0609 0.4014 0.044 Uiso 1 1 calc R U
C19 C 0.7422(3) 0.8117(2) 0.09246(18) 0.0181(6) Uani 1 1 d . .
H19 H 0.7239 0.8787 0.1162 0.022 Uiso 1 1 calc R U
C20 C 0.8034(3) 0.8030(2) 0.01839(18) 0.0203(6) Uani 1 1 d . .
H20 H 0.8280 0.8639 -0.0058 0.024 Uiso 1 1 calc R U
C21 C 0.8285(3) 0.7077(2) -0.01990(17) 0.0175(6) Uani 1 1 d . .
H21 H 0.8736 0.7021 -0.0686 0.021 Uiso 1 1 calc R U
C22 C 0.7860(3) 0.6199(2) 0.01476(17) 0.0146(6) Uani 1 1 d . .
C23 C 0.7871(3) 0.5088(2) -0.00860(17) 0.0154(6) Uani 1 1 d . .
C24 C 0.8330(3) 0.4473(2) -0.07388(17) 0.0184(6) Uani 1 1 d . .
H24 H 0.8733 0.4772 -0.1171 0.022 Uiso 1 1 calc R U
C25 C 0.8179(3) 0.3412(2) -0.07346(17) 0.0199(6) Uani 1 1 d . .
H25 H 0.8495 0.2977 -0.1169 0.024 Uiso 1 1 calc R U
C26 C 0.7572(3) 0.2956(2) -0.01093(17) 0.0185(6) Uani 1 1 d . .
H26 H 0.7456 0.2222 -0.0145 0.022 Uiso 1 1 calc R U
C27 C 0.6721(3) 0.1999(2) 0.12844(19) 0.0188(6) Uani 1 1 d . .
H27A H 0.6238 0.1658 0.0689 0.023 Uiso 1 1 calc R U
H27B H 0.6174 0.1766 0.1710 0.023 Uiso 1 1 calc R U
C28 C 0.8291(3) 0.1680(2) 0.15439(18) 0.0179(6) Uani 1 1 d . .
C29 C 1.0595(3) 0.1979(2) 0.25017(19) 0.0233(7) Uani 1 1 d . .
H29 H 1.1228 0.2378 0.2992 0.028 Uiso 1 1 calc R U
C30 C 1.1155(4) 0.1146(2) 0.2101(2) 0.0246(7) Uani 1 1 d . .
H30 H 1.2156 0.0982 0.2303 0.029 Uiso 1 1 calc R U
C31 C 1.0220(4) 0.0553(2) 0.1396(2) 0.0266(7) Uani 1 1 d . .
H31 H 1.0571 -0.0032 0.1111 0.032 Uiso 1 1 calc R U
C32 C 0.8776(4) 0.0821(2) 0.11109(19) 0.0220(7) Uani 1 1 d . .
H32 H 0.8122 0.0426 0.0627 0.026 Uiso 1 1 calc R U
C33 C 0.3884(3) 0.3771(2) 0.26250(19) 0.0209(6) Uani 1 1 d . .
H33 H 0.2995 0.3737 0.2174 0.025 Uiso 1 1 calc R U
C34 C 0.3844(3) 0.3936(2) 0.3508(2) 0.0231(7) Uani 1 1 d . .
H34 H 0.2934 0.4031 0.3670 0.028 Uiso 1 1 calc R U
C35 C 0.5152(3) 0.3960(2) 0.41460(19) 0.0212(6) Uani 1 1 d . .
H35 H 0.5156 0.4053 0.4757 0.025 Uiso 1 1 calc R U
C36 C 0.6454(3) 0.3847(2) 0.38830(18) 0.0186(6) Uani 1 1 d . .
H36 H 0.7350 0.3869 0.4327 0.022 Uiso 1 1 calc R U
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Br Br -0.2901 2.4595 '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
Cu1 Br1 Cu1 69.121(16) 2_766 .
Cu1 Br2 Cu2 76.115(15) . .
Br2 Cu1 Br1 131.52(2) . 2_766
Br2 Cu1 Br1 117.274(18) . .
Br1 Cu1 Br1 110.878(16) 2_766 .
Br2 Cu1 Cu1 170.37(3) . 2_766
Br1 Cu1 Cu1 56.412(15) 2_766 2_766
Br1 Cu1 Cu1 54.466(15) . 2_766
Br2 Cu1 Cu2 53.211(13) . .
Br1 Cu1 Cu2 132.631(18) 2_766 .
Br1 Cu1 Cu2 91.377(16) . .
Cu1 Cu1 Cu2 127.68(2) 2_766 .
N3 Cu2 N2 125.31(10) . .
N3 Cu2 N1 80.06(8) . .
N2 Cu2 N1 79.63(9) . .
N3 Cu2 Br2 125.28(7) . .
N2 Cu2 Br2 109.28(7) . .
N1 Cu2 Br2 115.99(6) . .
N3 Cu2 Cu1 90.88(7) . .
N2 Cu2 Cu1 124.91(7) . .
N1 Cu2 Cu1 153.49(6) . .
Br2 Cu2 Cu1 50.674(12) . .
N5 Cu3 N6 83.89(8) . .
N5 Cu3 N4 84.38(9) . .
N6 Cu3 N4 83.27(8) . .
N5 Cu3 Br3 136.58(6) . .
N6 Cu3 Br3 123.83(6) . .
N4 Cu3 Br3 127.41(6) . .
C4 O1 C5 106.1(2) . .
C1 N3 C36 118.0(2) . .
C1 N3 Cu2 118.36(18) . .
C36 N3 Cu2 123.64(19) . .
C3 N1 C2 115.8(2) . .
C3 N1 C27 115.5(2) . .
C2 N1 C27 111.2(2) . .
C3 N1 Cu2 110.78(16) . .
C2 N1 Cu2 104.10(15) . .
C27 N1 Cu2 97.31(16) . .
C6 N4 C12 115.6(2) . .
C6 N4 C8 108.5(2) . .
C12 N4 C8 112.4(2) . .
C6 N4 Cu3 113.86(17) . .
C12 N4 Cu3 99.56(16) . .
C8 N4 Cu3 106.54(16) . .
C7 N6 C16 111.2(2) . .
C7 N6 C9 111.2(2) . .
C16 N6 C9 114.4(2) . .
C7 N6 Cu3 102.48(16) . .
C16 N6 Cu3 109.59(17) . .
C9 N6 Cu3 107.18(16) . .
C10 N5 C11 111.6(2) . .
C10 N5 C13 111.5(2) . .
C11 N5 C13 110.5(2) . .
C10 N5 Cu3 102.78(17) . .
C11 N5 Cu3 106.19(15) . .
C13 N5 Cu3 114.06(16) . .
C29 N2 C28 118.7(3) . .
C29 N2 Cu2 125.5(2) . .
C28 N2 Cu2 115.06(19) . .
N3 C1 C33 121.5(2) . .
N3 C1 C2 119.5(2) . .
C33 C1 C2 118.9(3) . .
N1 C2 C1 113.8(2) . .
N1 C2 H2A 108.8 . .
C1 C2 H2A 108.8 . .
N1 C2 H2B 108.8 . .
C1 C2 H2B 108.8 . .
H2A C2 H2B 107.7 . .
C4 C3 C26 114.8(3) . .
C4 C3 N1 120.8(2) . .
C26 C3 N1 124.2(3) . .
O1 C4 C3 124.0(2) . .
O1 C4 C23 111.6(2) . .
C3 C4 C23 124.4(2) . .
O1 C5 C6 125.8(2) . .
O1 C5 C22 111.0(2) . .
C6 C5 C22 123.2(3) . .
C5 C6 C19 115.4(2) . .
C5 C6 N4 125.0(2) . .
C19 C6 N4 119.2(2) . .
N6 C7 C8 113.1(2) . .
N6 C7 H7A 109.0 . .
C8 C7 H7A 109.0 . .
N6 C7 H7B 109.0 . .
C8 C7 H7B 109.0 . .
H7A C7 H7B 107.8 . .
N4 C8 C7 113.0(2) . .
N4 C8 H8A 109.0 . .
C7 C8 H8A 109.0 . .
N4 C8 H8B 109.0 . .
C7 C8 H8B 109.0 . .
H8A C8 H8B 107.8 . .
N6 C9 C10 113.5(2) . .
N6 C9 H9A 108.9 . .
C10 C9 H9A 108.9 . .
N6 C9 H9B 108.9 . .
C10 C9 H9B 108.9 . .
H9A C9 H9B 107.7 . .
N5 C10 C9 114.0(2) . .
N5 C10 H10A 108.7 . .
C9 C10 H10A 108.7 . .
N5 C10 H10B 108.7 . .
C9 C10 H10B 108.7 . .
H10A C10 H10B 107.6 . .
N5 C11 C12 113.7(2) . .
N5 C11 H11A 108.8 . .
C12 C11 H11A 108.8 . .
N5 C11 H11B 108.8 . .
C12 C11 H11B 108.8 . .
H11A C11 H11B 107.7 . .
N4 C12 C11 112.1(2) . .
N4 C12 H12A 109.2 . .
C11 C12 H12A 109.2 . .
N4 C12 H12B 109.2 . .
C11 C12 H12B 109.2 . .
H12A C12 H12B 107.9 . .
N5 C13 C14 111.5(2) . .
N5 C13 C15 114.1(2) . .
C14 C13 C15 110.8(2) . .
N5 C13 H13 106.6 . .
C14 C13 H13 106.6 . .
C15 C13 H13 106.6 . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
N6 C16 C17 110.9(2) . .
N6 C16 C18 114.2(3) . .
C17 C16 C18 111.1(2) . .
N6 C16 H16 106.7 . .
C17 C16 H16 106.7 . .
C18 C16 H16 106.7 . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C16 C18 H18A 109.5 . .
C16 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C16 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C6 C19 C20 122.2(3) . .
C6 C19 H19 118.9 . .
C20 C19 H19 118.9 . .
C21 C20 C19 121.2(3) . .
C21 C20 H20 119.4 . .
C19 C20 H20 119.4 . .
C20 C21 C22 118.1(3) . .
C20 C21 H21 121.0 . .
C22 C21 H21 121.0 . .
C21 C22 C5 119.8(3) . .
C21 C22 C23 134.6(2) . .
C5 C22 C23 105.6(2) . .
C24 C23 C4 119.5(3) . .
C24 C23 C22 134.8(3) . .
C4 C23 C22 105.7(2) . .
C25 C24 C23 117.5(3) . .
C25 C24 H24 121.2 . .
C23 C24 H24 121.2 . .
C24 C25 C26 122.0(3) . .
C24 C25 H25 119.0 . .
C26 C25 H25 119.0 . .
C3 C26 C25 121.7(3) . .
C3 C26 H26 119.2 . .
C25 C26 H26 119.2 . .
N1 C27 C28 111.2(2) . .
N1 C27 H27A 109.4 . .
C28 C27 H27A 109.4 . .
N1 C27 H27B 109.4 . .
C28 C27 H27B 109.4 . .
H27A C27 H27B 108.0 . .
N2 C28 C32 121.6(3) . .
N2 C28 C27 116.5(3) . .
C32 C28 C27 121.8(3) . .
N2 C29 C30 122.9(3) . .
N2 C29 H29 118.5 . .
C30 C29 H29 118.5 . .
C29 C30 C31 118.4(3) . .
C29 C30 H30 120.8 . .
C31 C30 H30 120.8 . .
C32 C31 C30 119.4(3) . .
C32 C31 H31 120.3 . .
C30 C31 H31 120.3 . .
C31 C32 C28 119.0(3) . .
C31 C32 H32 120.5 . .
C28 C32 H32 120.5 . .
C34 C33 C1 119.7(3) . .
C34 C33 H33 120.1 . .
C1 C33 H33 120.1 . .
C35 C34 C33 118.6(3) . .
C35 C34 H34 120.7 . .
C33 C34 H34 120.7 . .
C36 C35 C34 119.0(3) . .
C36 C35 H35 120.5 . .
C34 C35 H35 120.5 . .
N3 C36 C35 123.1(3) . .
N3 C36 H36 118.5 . .
C35 C36 H36 118.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 Cu1 2.3928(5) 2_766
Br1 Cu1 2.4495(5) .
Br2 Cu1 2.3265(4) .
Br2 Cu2 2.4086(5) .
Br3 Cu3 2.3143(5) .
Cu1 Br1 2.3928(5) 2_766
Cu1 Cu1 2.7473(7) 2_766
Cu1 Cu2 2.9197(5) .
Cu2 N3 1.980(2) .
Cu2 N2 2.027(2) .
Cu2 N1 2.353(2) .
Cu3 N5 2.174(2) .
Cu3 N6 2.201(2) .
Cu3 N4 2.209(2) .
O1 C4 1.383(3) .
O1 C5 1.385(3) .
N3 C1 1.345(4) .
N3 C36 1.353(3) .
N1 C3 1.425(3) .
N1 C2 1.469(3) .
N1 C27 1.478(4) .
N4 C6 1.452(3) .
N4 C12 1.484(4) .
N4 C8 1.499(4) .
N6 C7 1.470(4) .
N6 C16 1.493(4) .
N6 C9 1.494(3) .
N5 C10 1.481(3) .
N5 C11 1.488(4) .
N5 C13 1.505(3) .
N2 C29 1.343(4) .
N2 C28 1.344(4) .
C1 C33 1.395(4) .
C1 C2 1.517(4) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.391(4) .
C3 C26 1.396(4) .
C4 C23 1.395(4) .
C5 C6 1.388(4) .
C5 C22 1.405(4) .
C6 C19 1.390(4) .
C7 C8 1.518(4) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.531(4) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C12 1.531(4) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C14 1.512(4) .
C13 C15 1.533(4) .
C13 H13 1.0000 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 C17 1.518(4) .
C16 C18 1.537(4) .
C16 H16 1.0000 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C20 1.402(4) .
C19 H19 0.9500 .
C20 C21 1.376(4) .
C20 H20 0.9500 .
C21 C22 1.389(4) .
C21 H21 0.9500 .
C22 C23 1.456(4) .
C23 C24 1.393(4) .
C24 C25 1.380(4) .
C24 H24 0.9500 .
C25 C26 1.401(4) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C27 C28 1.505(4) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 C32 1.394(4) .
C29 C30 1.377(4) .
C29 H29 0.9500 .
C30 C31 1.388(5) .
C30 H30 0.9500 .
C31 C32 1.381(4) .
C31 H31 0.9500 .
C32 H32 0.9500 .
C33 C34 1.384(4) .
C33 H33 0.9500 .
C34 C35 1.380(4) .
C34 H34 0.9500 .
C35 C36 1.378(4) .
C35 H35 0.9500 .
C36 H36 0.9500 .
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
C36 N3 C1 C33 1.8(4)
Cu2 N3 C1 C33 -177.3(2)
C36 N3 C1 C2 179.9(2)
Cu2 N3 C1 C2 0.8(3)
C3 N1 C2 C1 -142.5(2)
C27 N1 C2 C1 83.1(3)
Cu2 N1 C2 C1 -20.7(3)
N3 C1 C2 N1 16.0(4)
C33 C1 C2 N1 -165.9(3)
C2 N1 C3 C4 55.2(3)
C27 N1 C3 C4 -172.4(2)
Cu2 N1 C3 C4 -63.0(3)
C2 N1 C3 C26 -129.7(3)
C27 N1 C3 C26 2.8(4)
Cu2 N1 C3 C26 112.1(3)
C5 O1 C4 C3 179.0(3)
C5 O1 C4 C23 0.4(3)
C26 C3 C4 O1 -179.8(2)
N1 C3 C4 O1 -4.3(4)
C26 C3 C4 C23 -1.4(4)
N1 C3 C4 C23 174.2(2)
C4 O1 C5 C6 179.7(3)
C4 O1 C5 C22 -0.5(3)
O1 C5 C6 C19 -176.5(2)
C22 C5 C6 C19 3.7(4)
O1 C5 C6 N4 11.1(4)
C22 C5 C6 N4 -168.7(2)
C12 N4 C6 C5 -32.1(4)
C8 N4 C6 C5 95.1(3)
Cu3 N4 C6 C5 -146.5(2)
C12 N4 C6 C19 155.8(3)
C8 N4 C6 C19 -77.0(3)
Cu3 N4 C6 C19 41.4(3)
C16 N6 C7 C8 -165.0(2)
C9 N6 C7 C8 66.3(3)
Cu3 N6 C7 C8 -47.9(2)
C6 N4 C8 C7 99.8(3)
C12 N4 C8 C7 -131.2(2)
Cu3 N4 C8 C7 -23.1(3)
N6 C7 C8 N4 51.1(3)
C7 N6 C9 C10 -128.6(3)
C16 N6 C9 C10 104.4(3)
Cu3 N6 C9 C10 -17.4(3)
C11 N5 C10 C9 67.3(3)
C13 N5 C10 C9 -168.6(2)
Cu3 N5 C10 C9 -46.1(3)
N6 C9 C10 N5 45.3(3)
C10 N5 C11 C12 -131.5(2)
C13 N5 C11 C12 103.9(3)
Cu3 N5 C11 C12 -20.3(3)
C6 N4 C12 C11 -173.2(2)
C8 N4 C12 C11 61.6(3)
Cu3 N4 C12 C11 -50.8(2)
N5 C11 C12 N4 52.1(3)
C10 N5 C13 C14 74.2(3)
C11 N5 C13 C14 -161.2(2)
Cu3 N5 C13 C14 -41.7(3)
C10 N5 C13 C15 -52.4(3)
C11 N5 C13 C15 72.3(3)
Cu3 N5 C13 C15 -168.21(19)
C7 N6 C16 C17 173.7(2)
C9 N6 C16 C17 -59.3(3)
Cu3 N6 C16 C17 61.1(2)
C7 N6 C16 C18 -59.8(3)
C9 N6 C16 C18 67.2(3)
Cu3 N6 C16 C18 -172.38(19)
C5 C6 C19 C20 -4.7(4)
N4 C6 C19 C20 168.2(3)
C6 C19 C20 C21 1.7(4)
C19 C20 C21 C22 2.5(4)
C20 C21 C22 C5 -3.5(4)
C20 C21 C22 C23 176.7(3)
O1 C5 C22 C21 -179.5(2)
C6 C5 C22 C21 0.3(4)
O1 C5 C22 C23 0.3(3)
C6 C5 C22 C23 -179.8(3)
O1 C4 C23 C24 178.6(2)
C3 C4 C23 C24 0.0(4)
O1 C4 C23 C22 -0.2(3)
C3 C4 C23 C22 -178.8(3)
C21 C22 C23 C24 1.1(6)
C5 C22 C23 C24 -178.7(3)
C21 C22 C23 C4 179.7(3)
C5 C22 C23 C4 -0.1(3)
C4 C23 C24 C25 0.3(4)
C22 C23 C24 C25 178.8(3)
C23 C24 C25 C26 0.7(4)
C4 C3 C26 C25 2.5(4)
N1 C3 C26 C25 -173.0(3)
C24 C25 C26 C3 -2.3(4)
C3 N1 C27 C28 71.5(3)
C2 N1 C27 C28 -154.0(2)
Cu2 N1 C27 C28 -45.7(2)
C29 N2 C28 C32 -0.2(4)
Cu2 N2 C28 C32 170.4(2)
C29 N2 C28 C27 178.2(2)
Cu2 N2 C28 C27 -11.3(3)
N1 C27 C28 N2 44.0(3)
N1 C27 C28 C32 -137.6(3)
C28 N2 C29 C30 0.8(4)
Cu2 N2 C29 C30 -168.7(2)
N2 C29 C30 C31 -1.1(5)
C29 C30 C31 C32 0.9(4)
C30 C31 C32 C28 -0.3(4)
N2 C28 C32 C31 -0.1(4)
C27 C28 C32 C31 -178.3(3)
N3 C1 C33 C34 -0.6(4)
C2 C1 C33 C34 -178.6(3)
C1 C33 C34 C35 -1.3(5)
C33 C34 C35 C36 1.7(5)
C1 N3 C36 C35 -1.4(4)
Cu2 N3 C36 C35 177.7(2)
C34 C35 C36 N3 -0.4(5)
