#------------------------------------------------------------------------------
#$Date: 2019-11-17 13:53:07 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230298 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/67/7056795.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_7056795
loop_
_publ_author_name
'Zabierowski, Piotr'
'Hodorowicz, Maciej'
'Szklarzewicz, Janusz'
_publ_section_title
;
 Templated metalophilicity: synthesis of halometallic double salts
 directed by a dicopper(i) hydrazinyl-tetraimine nanocation
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              817
_journal_paper_doi               10.1039/C7NJ03919K
_journal_volume                  42
_journal_year                    2018
_chemical_formula_sum            'C38 H33 Cl4 Cu4 N12 O'
_chemical_formula_weight         1069.72
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
_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   mixed
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2015-07-14 deposited with the CCDC.
2017-12-08 downloaded from the CCDC.
;
_cell_angle_alpha                112.037(5)
_cell_angle_beta                 103.923(5)
_cell_angle_gamma                98.618(5)
_cell_formula_units_Z            2
_cell_length_a                   11.785(5)
_cell_length_b                   12.353(5)
_cell_length_c                   15.745(5)
_cell_measurement_temperature    120(2)
_cell_volume                     1987.5(13)
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.899
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.899
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27615
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.899
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.722
_diffrn_reflns_theta_min         2.814
_exptl_absorpt_coefficient_mu    2.431
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_F_000             1074
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.942
_refine_diff_density_min         -1.716
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     548
_refine_ls_number_reflns         9247
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0437
_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)+(0.0558P)²+3.9092P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1126
_refine_ls_wR_factor_ref         0.1220
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7536
_reflns_number_total             9247
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7nj03919k2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7056795--7056798.cif.'
_cod_database_code               7056795
_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   0.443
_shelx_estimated_absorpt_t_max   0.888
_shelxl_version_number           2014/6
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
Cu01 Cu 0.33658(3) 0.61948(4) 0.11411(3) 0.01935(11) Uani 1 1 d . .
Cu02 Cu 0.25739(4) 0.48775(4) 0.40084(3) 0.01885(10) Uani 1 1 d . .
C5 C 0.0859(3) 0.5295(3) -0.0873(2) 0.0178(6) Uani 1 1 d . .
C57 C 0.5538(3) 0.8309(3) 0.4511(2) 0.0222(7) Uani 1 1 d . .
H57 H 0.6089 0.8985 0.4551 0.027 Uiso 1 1 calc R U
C13 C 0.5865(3) 0.3514(4) 0.1232(3) 0.0280(8) Uani 1 1 d . .
H13 H 0.6321 0.2941 0.1226 0.034 Uiso 1 1 calc R U
C14 C 0.4870(3) 0.3249(3) 0.0451(3) 0.0244(7) Uani 1 1 d . .
H14 H 0.4634 0.2499 -0.0108 0.029 Uiso 1 1 calc R U
C6 C 0.1377(3) 0.6544(3) -0.0468(2) 0.0220(7) Uani 1 1 d . .
H6 H 0.2235 0.6851 -0.0231 0.026 Uiso 1 1 calc R U
C12 C 0.5495(3) 0.5403(3) 0.2030(3) 0.0240(7) Uani 1 1 d . .
H12 H 0.5721 0.6159 0.2581 0.029 Uiso 1 1 calc R U
C4 C 0.1120(3) 0.4325(3) 0.1180(2) 0.0218(7) Uani 1 1 d . .
H4 H 0.1980 0.4614 0.1435 0.026 Uiso 1 1 calc R U
C7 C 0.0662(3) 0.7339(3) -0.0405(2) 0.0269(8) Uani 1 1 d . .
H7 H 0.1029 0.8186 -0.0117 0.032 Uiso 1 1 calc R U
C017 C 0.1645(4) 0.1159(3) 0.2297(3) 0.0285(8) Uani 1 1 d . .
H017 H 0.1078 0.0513 0.2282 0.034 Uiso 1 1 calc R U
C018 C 0.4321(3) 0.8256(3) 0.4328(2) 0.0204(7) Uani 1 1 d . .
H018 H 0.4020 0.8898 0.4253 0.024 Uiso 1 1 calc R U
C019 C 0.4174(3) 0.9883(3) 0.2914(2) 0.0233(7) Uani 1 1 d . .
H019 H 0.3687 1.0372 0.3183 0.028 Uiso 1 1 calc R U
N80 N 0.3258(3) 0.3925(3) -0.0289(2) 0.0208(6) Uani 1 1 d . .
C021 C 0.3546(3) 0.7230(3) 0.4258(2) 0.0166(6) Uani 1 1 d . .
N33 N 0.2624(2) 0.4776(3) -0.01991(19) 0.0171(5) Uani 1 1 d . .
N68 N 0.2323(2) 0.7134(3) 0.4043(2) 0.0193(6) Uani 1 1 d D .
C024 C 0.6200(3) 0.4624(4) 0.2031(3) 0.0281(8) Uani 1 1 d . .
H024 H 0.6906 0.4836 0.2566 0.034 Uiso 1 1 calc R U
N2 N 0.1688(2) 0.3739(2) 0.44404(19) 0.0161(5) Uani 1 1 d . .
N10 N 0.2465(3) 0.8123(3) 0.2082(2) 0.0223(6) Uani 1 1 d D .
C027 C 0.5393(3) 1.0365(3) 0.3130(3) 0.0264(8) Uani 1 1 d . .
H027 H 0.5763 1.1196 0.3555 0.032 Uiso 1 1 calc R U
N31 N 0.4312(2) 0.7948(3) 0.18681(19) 0.0191(6) Uani 1 1 d . .
N32 N 0.4492(2) 0.5153(3) 0.12855(19) 0.0189(6) Uani 1 1 d . .
N3 N 0.1417(3) 0.2574(3) 0.3738(2) 0.0197(6) Uani 1 1 d . .
C031 C 0.1247(3) 0.5001(3) 0.5858(2) 0.0155(6) Uani 1 1 d . .
C032 C 0.1116(3) 0.3865(3) 0.5060(2) 0.0180(6) Uani 1 1 d . .
N69 N 0.1557(2) 0.6069(2) 0.38641(18) 0.0156(5) Uani 1 1 d . .
C035 C 0.3675(3) 0.8663(3) 0.2293(2) 0.0189(6) Uani 1 1 d . .
N67 N 0.3924(2) 0.6322(3) 0.4378(2) 0.0180(5) Uani 1 1 d . .
C038 C 0.0977(3) 0.6451(3) 0.1608(2) 0.0188(6) Uani 1 1 d D .
N30 N 0.2092(2) 0.6881(2) 0.17166(18) 0.0173(5) Uani 1 1 d . .
N1 N 0.2640(2) 0.3290(3) 0.3018(2) 0.0194(6) Uani 1 1 d . .
C041 C 0.1627(3) 0.4476(3) -0.0891(2) 0.0185(6) Uani 1 1 d . .
C042 C 0.0423(3) 0.5158(3) 0.1238(2) 0.0170(6) Uani 1 1 d . .
C20 C 0.3213(3) 0.3073(3) 0.2356(3) 0.0247(7) Uani 1 1 d . .
H20 H 0.3755 0.3737 0.2372 0.030 Uiso 1 1 calc R U
C23 C 0.1912(3) 0.2338(3) 0.3009(2) 0.0190(6) Uani 1 1 d . .
C22 C 0.2230(4) 0.0963(4) 0.1618(3) 0.0344(9) Uani 1 1 d . .
H22 H 0.2078 0.0171 0.1125 0.041 Uiso 1 1 calc R U
C21 C 0.3052(4) 0.1940(4) 0.1660(3) 0.0331(9) Uani 1 1 d . .
H21 H 0.3490 0.1817 0.1213 0.040 Uiso 1 1 calc R U
C91 C 0.4214(3) 0.4112(3) 0.0500(2) 0.0181(6) Uani 1 1 d . .
C55 C 0.5127(3) 0.6405(3) 0.4565(3) 0.0226(7) Uani 1 1 d . .
H55 H 0.5413 0.5762 0.4649 0.027 Uiso 1 1 calc R U
C56 C 0.5949(3) 0.7370(3) 0.4637(3) 0.0254(7) Uani 1 1 d . .
H56 H 0.6785 0.7395 0.4770 0.030 Uiso 1 1 calc R U
C92 C 0.0589(3) 0.3093(3) 0.0761(3) 0.0259(7) Uani 1 1 d . .
H92 H 0.1080 0.2543 0.0717 0.031 Uiso 1 1 calc R U
C105 C -0.0441(3) 0.4972(3) 0.3601(2) 0.0151(6) Uani 1 1 d . .
C72 C 0.0458(3) 0.6083(3) 0.3821(2) 0.0168(6) Uani 1 1 d . .
C102 C -0.2131(3) 0.2845(3) 0.3161(2) 0.0221(7) Uani 1 1 d . .
H102 H -0.2708 0.2118 0.3008 0.027 Uiso 1 1 calc R U
C104 C -0.0495(3) 0.3890(3) 0.2861(2) 0.0191(6) Uani 1 1 d . .
H104 H 0.0048 0.3875 0.2500 0.023 Uiso 1 1 calc R U
C103 C -0.1336(3) 0.2827(3) 0.2642(2) 0.0227(7) Uani 1 1 d . .
H103 H -0.1363 0.2088 0.2136 0.027 Uiso 1 1 calc R U
C46 C 0.5510(3) 0.8440(3) 0.2103(2) 0.0227(7) Uani 1 1 d . .
H46 H 0.5981 0.7936 0.1825 0.027 Uiso 1 1 calc R U
C101 C 0.2091(3) 0.6084(3) 0.6100(2) 0.0200(7) Uani 1 1 d . .
H101 H 0.2645 0.6082 0.5750 0.024 Uiso 1 1 calc R U
C45 C 0.6081(3) 0.9628(3) 0.2723(3) 0.0260(8) Uani 1 1 d . .
H45 H 0.6927 0.9942 0.2871 0.031 Uiso 1 1 calc R U
Cu3 Cu 0.89199(5) 0.93294(5) 0.48573(4) 0.03559(14) Uani 1 1 d . .
Cu4 Cu 0.92347(5) 0.90307(5) 0.30399(4) 0.03952(14) Uani 1 1 d . .
Cl1 Cl 0.92150(7) 1.09678(7) 0.41897(6) 0.02180(17) Uani 1 1 d . .
Cl2 Cl 0.81947(7) 0.76645(7) 0.34550(6) 0.02231(17) Uani 1 1 d . .
Cl3 Cl 0.84687(7) 1.05040(8) 0.61772(6) 0.02325(18) Uani 1 1 d . .
Cl4 Cl 0.86671(10) 0.87076(10) 0.14766(7) 0.0423(3) Uani 1 1 d . .
O1 O 0.7237(11) 1.0155(10) 0.0489(8) 0.214(3) Uiso 1 1 d . .
H1 H 0.7690 1.0125 0.0977 0.322 Uiso 1 1 calc R U
C900 C 0.6038(19) 1.0203(17) 0.0599(14) 0.214(3) Uiso 1 1 d . .
C901 C 0.5363(19) 1.0251(17) -0.0310(14) 0.214(3) Uiso 1 1 d . .
H1 H 0.137(3) 0.378(4) -0.137(3) 0.019(9) Uiso 1 1 d . .
H2 H 0.292(3) 0.333(4) -0.056(3) 0.009(10) Uiso 1 1 d . .
H3 H 0.055(4) 0.319(4) 0.496(3) 0.024(10) Uiso 1 1 d . .
H6 H 0.018(3) 0.676(4) 0.391(3) 0.018(9) Uiso 1 1 d . .
H4 H 0.084(4) 0.199(4) 0.370(3) 0.032(11) Uiso 1 1 d . .
H038 H 0.045(3) 0.705(3) 0.174(2) 0.013(8) Uiso 1 1 d D .
H68 H 0.205(4) 0.785(3) 0.413(3) 0.028(11) Uiso 1 1 d D .
H10 H 0.204(4) 0.862(3) 0.247(3) 0.037(12) Uiso 1 1 d D .
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'
Cl Cl 0.1484 0.1585 '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'
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
N31 Cu01 N32 109.03(12) . .
N31 Cu01 N33 144.33(11) . .
N32 Cu01 N33 80.94(11) . .
N31 Cu01 N30 81.47(11) . .
N32 Cu01 N30 139.92(11) . .
N33 Cu01 N30 113.41(11) . .
N67 Cu02 N1 116.13(11) . .
N67 Cu02 N2 147.36(11) . .
N1 Cu02 N2 81.65(11) . .
N67 Cu02 N69 81.10(11) . .
N1 Cu02 N69 130.88(11) . .
N2 Cu02 N69 108.65(11) . .
C6 C5 C042 119.2(3) . 2_565
C6 C5 C041 120.2(3) . .
C042 C5 C041 120.6(3) 2_565 .
C018 C57 C56 119.5(3) . .
C018 C57 H57 120.2 . .
C56 C57 H57 120.2 . .
C14 C13 C024 119.7(3) . .
C14 C13 H13 120.2 . .
C024 C13 H13 120.2 . .
C13 C14 C91 118.2(3) . .
C13 C14 H14 120.9 . .
C91 C14 H14 120.9 . .
C7 C6 C5 121.0(3) . .
C7 C6 H6 119.5 . .
C5 C6 H6 119.5 . .
N32 C12 C024 123.2(3) . .
N32 C12 H12 118.4 . .
C024 C12 H12 118.4 . .
C92 C4 C042 121.6(3) . .
C92 C4 H4 119.2 . .
C042 C4 H4 119.2 . .
C6 C7 C92 120.3(3) . 2_565
C6 C7 H7 119.9 . .
C92 C7 H7 119.9 2_565 .
C22 C017 C23 117.8(3) . .
C22 C017 H017 121.1 . .
C23 C017 H017 121.1 . .
C57 C018 C021 117.9(3) . .
C57 C018 H018 121.0 . .
C021 C018 H018 121.0 . .
C027 C019 C035 118.2(3) . .
C027 C019 H019 120.9 . .
C035 C019 H019 120.9 . .
N33 N80 C91 118.4(3) . .
N33 N80 H2 115(3) . .
C91 N80 H2 115(3) . .
N67 C021 N68 117.4(3) . .
N67 C021 C018 123.4(3) . .
N68 C021 C018 119.2(3) . .
C041 N33 N80 116.1(3) . .
C041 N33 Cu01 132.8(2) . .
N80 N33 Cu01 110.4(2) . .
N69 N68 C021 118.7(3) . .
N69 N68 H68 122(2) . .
C021 N68 H68 119(2) . .
C12 C024 C13 118.5(3) . .
C12 C024 H024 120.8 . .
C13 C024 H024 120.8 . .
C032 N2 N3 114.5(3) . .
C032 N2 Cu02 135.1(2) . .
N3 N2 Cu02 108.11(19) . .
N30 N10 C035 118.3(3) . .
N30 N10 H10 120(3) . .
C035 N10 H10 116(3) . .
C019 C027 C45 119.6(3) . .
C019 C027 H027 120.2 . .
C45 C027 H027 120.2 . .
C035 N31 C46 117.4(3) . .
C035 N31 Cu01 112.8(2) . .
C46 N31 Cu01 128.9(2) . .
C91 N32 C12 117.8(3) . .
C91 N32 Cu01 113.2(2) . .
C12 N32 Cu01 128.9(2) . .
C23 N3 N2 120.0(3) . .
C23 N3 H4 119(3) . .
N2 N3 H4 121(3) . .
C101 C031 C105 118.3(3) . 2_566
C101 C031 C032 123.7(3) . .
C105 C031 C032 117.9(3) 2_566 .
N2 C032 C031 124.6(3) . .
N2 C032 H3 118(3) . .
C031 C032 H3 118(3) . .
C72 N69 N68 116.3(3) . .
C72 N69 Cu02 133.5(2) . .
N68 N69 Cu02 108.80(19) . .
N31 C035 N10 116.4(3) . .
N31 C035 C019 123.2(3) . .
N10 C035 C019 120.4(3) . .
C021 N67 C55 117.2(3) . .
C021 N67 Cu02 113.4(2) . .
C55 N67 Cu02 128.3(2) . .
N30 C038 C042 122.7(3) . .
N30 C038 H038 117(2) . .
C042 C038 H038 120(2) . .
C038 N30 N10 114.8(3) . .
C038 N30 Cu01 135.0(2) . .
N10 N30 Cu01 107.67(19) . .
C20 N1 C23 117.8(3) . .
C20 N1 Cu02 130.3(2) . .
C23 N1 Cu02 111.7(2) . .
N33 C041 C5 121.4(3) . .
N33 C041 H1 122(3) . .
C5 C041 H1 117(3) . .
C4 C042 C5 118.2(3) . 2_565
C4 C042 C038 121.9(3) . .
C5 C042 C038 119.9(3) 2_565 .
N1 C20 C21 122.9(3) . .
N1 C20 H20 118.5 . .
C21 C20 H20 118.5 . .
N1 C23 N3 116.6(3) . .
N1 C23 C017 123.1(3) . .
N3 C23 C017 120.3(3) . .
C017 C22 C21 119.4(4) . .
C017 C22 H22 120.3 . .
C21 C22 H22 120.3 . .
C20 C21 C22 118.8(3) . .
C20 C21 H21 120.6 . .
C22 C21 H21 120.6 . .
N32 C91 N80 117.0(3) . .
N32 C91 C14 122.5(3) . .
N80 C91 C14 120.5(3) . .
N67 C55 C56 123.3(3) . .
N67 C55 H55 118.3 . .
C56 C55 H55 118.3 . .
C55 C56 C57 118.6(3) . .
C55 C56 H56 120.7 . .
C57 C56 H56 120.7 . .
C4 C92 C7 119.8(3) . 2_565
C4 C92 H92 120.1 . .
C7 C92 H92 120.1 2_565 .
C104 C105 C031 119.9(3) . 2_566
C104 C105 C72 119.5(3) . .
C031 C105 C72 120.6(3) 2_566 .
N69 C72 C105 120.3(3) . .
N69 C72 H6 123(2) . .
C105 C72 H6 116(2) . .
C103 C102 C101 120.2(3) . 2_566
C103 C102 H102 119.9 . .
C101 C102 H102 119.9 2_566 .
C105 C104 C103 120.5(3) . .
C105 C104 H104 119.7 . .
C103 C104 H104 119.7 . .
C102 C103 C104 120.0(3) . .
C102 C103 H103 120.0 . .
C104 C103 H103 120.0 . .
N31 C46 C45 123.3(3) . .
N31 C46 H46 118.4 . .
C45 C46 H46 118.4 . .
C102 C101 C031 121.0(3) 2_566 .
C102 C101 H101 119.5 2_566 .
C031 C101 H101 119.5 . .
C46 C45 C027 118.4(3) . .
C46 C45 H45 120.8 . .
C027 C45 H45 120.8 . .
Cl2 Cu3 Cl3 144.40(4) . .
Cl2 Cu3 Cl1 105.28(4) . 2_776
Cl3 Cu3 Cl1 95.29(4) . 2_776
Cl2 Cu3 Cl1 99.21(5) . .
Cl3 Cu3 Cl1 96.34(4) . .
Cl1 Cu3 Cl1 117.70(3) 2_776 .
Cl2 Cu3 Cu3 114.01(4) . 2_776
Cl3 Cu3 Cu3 101.31(4) . 2_776
Cl1 Cu3 Cu3 61.00(4) 2_776 2_776
Cl1 Cu3 Cu3 56.70(3) . 2_776
Cl2 Cu3 Cu4 52.26(3) . .
Cl3 Cu3 Cu4 147.13(4) . .
Cl1 Cu3 Cu4 106.22(4) 2_776 .
Cl1 Cu3 Cu4 51.75(3) . .
Cu3 Cu3 Cu4 69.64(2) 2_776 .
Cl4 Cu4 Cl2 117.91(4) . .
Cl4 Cu4 Cl1 116.31(5) . .
Cl2 Cu4 Cl1 103.44(4) . .
Cl4 Cu4 Cl3 113.92(4) . 2_776
Cl2 Cu4 Cl3 110.85(4) . 2_776
Cl1 Cu4 Cl3 90.87(3) . 2_776
Cl4 Cu4 Cu3 156.62(4) . .
Cl2 Cu4 Cu3 49.68(3) . .
Cl1 Cu4 Cu3 58.90(3) . .
Cl3 Cu4 Cu3 89.41(3) 2_776 .
Cu4 Cl1 Cu3 79.98(4) . 2_776
Cu4 Cl1 Cu3 69.35(4) . .
Cu3 Cl1 Cu3 62.30(3) 2_776 .
Cu3 Cl2 Cu4 78.06(4) . .
Cu3 Cl3 Cu4 81.14(4) . 2_776
C900 O1 H1 109.5 . .
O1 C900 C901 102.5(18) . .
O1 C900 C901 155.2(16) . 2_675
C901 C900 C901 66.2(16) . 2_675
C900 C901 C900 113.8(16) . 2_675
C900 C901 C901 58.8(13) . 2_675
C900 C901 C901 55.0(12) 2_675 2_675
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu01 N31 2.012(3) .
Cu01 N32 2.014(3) .
Cu01 N33 2.041(3) .
Cu01 N30 2.062(3) .
Cu02 N67 1.995(3) .
Cu02 N1 2.023(3) .
Cu02 N2 2.037(3) .
Cu02 N69 2.074(3) .
C5 C6 1.398(5) .
C5 C042 1.420(4) 2_565
C5 C041 1.451(5) .
C57 C018 1.379(5) .
C57 C56 1.383(5) .
C57 H57 0.9500 .
C13 C14 1.372(5) .
C13 C024 1.386(6) .
C13 H13 0.9500 .
C14 C91 1.398(5) .
C14 H14 0.9500 .
C6 C7 1.379(5) .
C6 H6 0.9500 .
C12 N32 1.349(4) .
C12 C024 1.363(5) .
C12 H12 0.9500 .
C4 C92 1.380(5) .
C4 C042 1.401(5) .
C4 H4 0.9500 .
C7 C92 1.383(5) 2_565
C7 H7 0.9500 .
C017 C22 1.374(5) .
C017 C23 1.395(5) .
C017 H017 0.9500 .
C018 C021 1.397(4) .
C018 H018 0.9500 .
C019 C027 1.375(5) .
C019 C035 1.388(5) .
C019 H019 0.9500 .
N80 N33 1.364(4) .
N80 C91 1.378(4) .
N80 H2 0.69(4) .
C021 N67 1.328(4) .
C021 N68 1.375(4) .
N33 C041 1.287(4) .
N68 N69 1.367(4) .
N68 H68 0.960(19) .
C024 H024 0.9500 .
N2 C032 1.290(4) .
N2 N3 1.376(4) .
N10 N30 1.375(4) .
N10 C035 1.383(4) .
N10 H10 0.980(19) .
C027 C45 1.389(5) .
C027 H027 0.9500 .
N31 C035 1.337(4) .
N31 C46 1.350(4) .
N32 C91 1.333(4) .
N3 C23 1.366(4) .
N3 H4 0.89(4) .
C031 C101 1.400(4) .
C031 C105 1.416(4) 2_566
C031 C032 1.447(5) .
C032 H3 0.92(4) .
N69 C72 1.283(4) .
N67 C55 1.356(4) .
C038 N30 1.285(4) .
C038 C042 1.457(5) .
C038 H038 1.025(18) .
N1 C20 1.341(4) .
N1 C23 1.341(4) .
C041 H1 0.85(4) .
C042 C5 1.420(4) 2_565
C20 C21 1.366(5) .
C20 H20 0.9500 .
C22 C21 1.399(6) .
C22 H22 0.9500 .
C21 H21 0.9500 .
C55 C56 1.369(5) .
C55 H55 0.9500 .
C56 H56 0.9500 .
C92 C7 1.383(5) 2_565
C92 H92 0.9500 .
C105 C104 1.386(5) .
C105 C031 1.416(4) 2_566
C105 C72 1.469(4) .
C72 H6 0.91(4) .
C102 C103 1.381(5) .
C102 C101 1.381(5) 2_566
C102 H102 0.9500 .
C104 C103 1.390(5) .
C104 H104 0.9500 .
C103 H103 0.9500 .
C46 C45 1.368(5) .
C46 H46 0.9500 .
C101 C102 1.381(5) 2_566
C101 H101 0.9500 .
C45 H45 0.9500 .
Cu3 Cl2 2.2344(11) .
Cu3 Cl3 2.2820(11) .
Cu3 Cl1 2.5072(12) 2_776
Cu3 Cl1 2.6236(13) .
Cu3 Cu3 2.6560(14) 2_776
Cu3 Cu4 2.8672(11) .
Cu4 Cl4 2.2485(14) .
Cu4 Cl2 2.3174(11) .
Cu4 Cl1 2.4062(12) .
Cu4 Cl3 2.5636(15) 2_776
Cl1 Cu3 2.5072(12) 2_776
Cl3 Cu4 2.5636(15) 2_776
O1 C900 1.47(2) .
O1 H1 0.8400 .
C900 C901 1.49(2) .
C900 C901 1.55(2) 2_675
C901 C900 1.55(2) 2_675
C901 C901 1.66(4) 2_675
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
C12 H12 Cl2 0.95 2.89 3.487(4) 121.6 .
C017 H017 Cl4 0.95 2.98 3.854(4) 153.0 1_445
C45 H45 Cl1 0.95 2.74 3.593(4) 150.1 .
O1 H1 Cl4 0.84 2.49 3.191(12) 141.2 .
N80 H2 Cl4 0.69(4) 2.55(4) 3.226(4) 169(4) 2_665
C032 H3 Cl1 0.92(4) 2.60(4) 3.485(4) 160(3) 1_445
C72 H6 Cl2 0.91(4) 2.80(4) 3.596(4) 146(3) 1_455
N3 H4 Cl1 0.89(4) 2.56(5) 3.403(3) 158(4) 1_445
N68 H68 Cl3 0.960(19) 2.39(2) 3.306(3) 160(3) 2_676
N10 H10 Cl3 0.980(19) 2.27(3) 3.181(3) 154(4) 2_676
C12 H12 Cl2 0.95 2.89 3.487(4) 121.6 .
C017 H017 Cl4 0.95 2.98 3.854(4) 153.0 1_445
C45 H45 Cl1 0.95 2.74 3.593(4) 150.1 .
O1 H1 Cl4 0.84 2.49 3.191(12) 141.2 .
N80 H2 Cl4 0.69(4) 2.55(4) 3.226(4) 169(4) 2_665
C032 H3 Cl1 0.92(4) 2.60(4) 3.485(4) 160(3) 1_445
C72 H6 Cl2 0.91(4) 2.80(4) 3.596(4) 146(3) 1_455
N3 H4 Cl1 0.89(4) 2.56(5) 3.403(3) 158(4) 1_445
N68 H68 Cl3 0.960(19) 2.39(2) 3.306(3) 160(3) 2_676
N10 H10 Cl3 0.980(19) 2.27(3) 3.181(3) 154(4) 2_676
C12 H12 Cl2 0.95 2.89 3.487(4) 121.6 .
C017 H017 Cl4 0.95 2.98 3.854(4) 153.0 1_445
C45 H45 Cl1 0.95 2.74 3.593(4) 150.1 .
O1 H1 Cl4 0.84 2.49 3.191(12) 141.2 .
N80 H2 Cl4 0.69(4) 2.55(4) 3.226(4) 169(4) 2_665
C032 H3 Cl1 0.92(4) 2.60(4) 3.485(4) 160(3) 1_445
C72 H6 Cl2 0.91(4) 2.80(4) 3.596(4) 146(3) 1_455
N3 H4 Cl1 0.89(4) 2.56(5) 3.403(3) 158(4) 1_445
N68 H68 Cl3 0.960(19) 2.39(2) 3.306(3) 160(3) 2_676
N10 H10 Cl3 0.980(19) 2.27(3) 3.181(3) 154(4) 2_676
