#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:23:59 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180474 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/43/7214348.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_7214348
loop_
_publ_author_name
'Hawes, Chris S.'
'Batten, Stuart R.'
'Turner, David R.'
_publ_section_title
;
 Self-assembly of discrete and polymeric metallosupramolecular
 architectures from cyclen-derived ligands
;
_journal_issue                   18
_journal_name_full               CrystEngComm
_journal_page_first              3737
_journal_paper_doi               10.1039/c3ce42141d
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety
'0.5(C168 H192 Cl4 Cu8 N16 O36), 0.25(Cl16 Cu4), 5(H2O)'
_chemical_formula_sum            'C84 H106 Cl6 Cu5 N8 O23'
_chemical_formula_weight         2126.17
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-08-29
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:59:47, GUI svn.r4466)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   35.258(5)
_cell_length_b                   8.7597(15)
_cell_length_c                   29.409(4)
_cell_measurement_reflns_used    2017
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      20.261
_cell_measurement_theta_min      2.396
_cell_volume                     9083(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XLMP, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
olex2.solve (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1010
_diffrn_reflns_av_unetI/netI     0.0790
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            30080
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         2.49
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.405
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0737 before and 0.0607 after correction.
The Ratio of minimum to maximum transmission is 0.9153.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4388
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.930
_refine_diff_density_min         -1.419
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         5579
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.1302
_refine_ls_R_factor_gt           0.0754
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1078P)²+57.9423P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1963
_refine_ls_wR_factor_ref         0.2311
_reflns_number_gt                3347
_reflns_number_total             5579
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce42141d.txt
_cod_data_source_block           4
_cod_database_code               7214348
#BEGIN Tags that were not found in dictionaries:
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H40A,H40B} of C40, {H10A,H10B} of C10, {H13A,H13B} of C13,
   {H11A,H11B} of C11, {H14A,H14B} of C14, {H18A,H18B} of C18, {H2A,H2B} of C2,
  {H19A,H19B} of C19, {H16A,H16B} of C16, All N(H,H,H,H,H) groups
 At 1.5 times of:
  {H41A,H41B} of C40
2. Restrained distances
 C9-H9A
 0.99 with sigma of 0.02
 C9-H9B
 0.99 with sigma of 0.02
 C20-H20B
 0.99 with sigma of 0.02
 C20-H20A
 0.99 with sigma of 0.02
 H37-O37
 0.84 with sigma of 0.02
 H41A_$2-H41A
 1.6 with sigma of 0.02
 H41A_$2-H41B
 1.6 with sigma of 0.02
 H41B-H41A
 1.6 with sigma of 0.02
 H41A_$2-C41
 0.99 with sigma of 0.02
 H41A-C41
 0.99 with sigma of 0.02
 H41B-C41
 0.99 with sigma of 0.02
 H41B-C40
 2 with sigma of 0.02
 H41A_$2-C40
 2 with sigma of 0.02
 H41A-C40_$2
 2 with sigma of 0.02
 H40-O39
 0.84 with sigma of 0.02
 O40-H40
 0.84 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(N17) \\sim Ueq, Uanis(N12) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Cl5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O40) \\sim Ueq: with sigma of 0.0001 and sigma for terminal atoms of 0.0002
4. Others
 Fixed Sof: Cu3(0.25) Cl7(0.25) Cl8(0.25) O40(0.16667) C13(0.5) H13A(0.5)
 H13B(0.5) C11(0.5) H11A(0.5) H11B(0.5) C2(0.5) H2A(0.5) H2B(0.5) C14(0.5)
 H14A(0.5) H14B(0.5) C18(0.5) H18A(0.5) H18B(0.5) C19(0.5) H19A(0.5) H19B(0.5)
 C16(0.5) H16A(0.5) H16B(0.5) Cl5(0.25) Cl6(0.25) C10(0.5) H10A(0.5) H10B(0.5)
 N12(0.5) N15(0.5) N17(0.5) N9(0.5) O44(0.41666) O43(0.83333) O39(0.3333)
 C40(0.5) H40A(0.5) H40B(0.5) H40(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C11(H11A,H11B), C2(H2A,H2B), C14(H14A,H14B), C18(H18A,H18B),
 C19(H19A,H19B), C16(H16A,H16B), C10(H10A,H10B), C40(H40A,H40B)
5.b Aromatic/amide H refined with riding coordinates:
 C35(H35), C34(H34), C22(H22), C32(H32), C31(H31), C26(H26), C25(H25), C23(H23)
;
#END Tags that were not found in dictionaries
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, z+1/2'
3 'x, -y, -z'
4 '-x, y, -z+1/2'
5 'x+1/2, y+1/2, z'
6 '-x+1/2, -y+1/2, z+1/2'
7 'x+1/2, -y+1/2, -z'
8 '-x+1/2, y+1/2, -z+1/2'
9 '-x, -y, -z'
10 'x, y, -z-1/2'
11 '-x, y, z'
12 'x, -y, z-1/2'
13 '-x+1/2, -y+1/2, -z'
14 'x+1/2, y+1/2, -z-1/2'
15 '-x+1/2, y+1/2, z'
16 'x+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.34038(3) 0.81973(10) 0.7500 0.0261(3) Uani 1 2 d S . .
Cu2 Cu 0.5000 1.38164(11) 0.47290(4) 0.0474(4) Uani 1 2 d S . .
Cl4 Cl 0.28296(5) 0.9600(2) 0.7500 0.0324(4) Uani 1 2 d S . .
Cu3 Cu 0.5000 0.4363(2) 0.72914(8) 0.0416(5) Uani 0.50 2 d SP . .
Cl7 Cl 0.5556(4) 0.4969(10) 0.7500 0.081(3) Uani 0.50 2 d SP . .
O38 O 0.29174(14) 0.0272(5) 0.55626(14) 0.0502(12) Uani 1 1 d . . .
Cl8 Cl 0.5000 0.1854(5) 0.7256(3) 0.080(2) Uani 0.50 2 d SP . .
O28 O 0.46140(16) 1.2929(5) 0.51268(17) 0.0575(14) Uani 1 1 d . . .
C9 C 0.29760(15) 0.6460(6) 0.67689(18) 0.0280(12) Uani 1 1 d D A -1
O37 O 0.2971(2) 0.1999(6) 0.50147(15) 0.0735(18) Uani 1 1 d D . .
C35 C 0.28412(16) 0.3754(7) 0.65305(18) 0.0334(13) Uani 1 1 d . A .
H35 H 0.2764 0.3550 0.6834 0.040 Uiso 1 1 calc R . .
C36 C 0.29419(19) 0.1623(8) 0.5429(2) 0.0409(15) Uani 1 1 d . . .
C33 C 0.29385(18) 0.2873(7) 0.57676(19) 0.0381(14) Uani 1 1 d . A .
C30 C 0.29551(15) 0.5213(7) 0.64133(18) 0.0293(12) Uani 1 1 d . . .
C34 C 0.28382(16) 0.2585(7) 0.62129(18) 0.0332(13) Uani 1 1 d . . .
H34 H 0.2767 0.1583 0.6302 0.040 Uiso 1 1 calc R A .
O29 O 0.46111(18) 1.5016(5) 0.44182(17) 0.0668(16) Uani 1 1 d . . .
C24 C 0.4248(2) 1.2863(8) 0.5803(3) 0.055(2) Uani 1 1 d . . .
C20 C 0.3563(2) 1.0505(8) 0.6785(3) 0.057(2) Uani 1 1 d D A -1
O40 O 0.5000 1.226(5) 0.4220(16) 0.043(12) Uani 0.33 2 d SPDU . 2
C22 C 0.3815(3) 1.0880(11) 0.5983(3) 0.077(3) Uani 1 1 d . A .
H22 H 0.3660 1.0052 0.5887 0.092 Uiso 1 1 calc R . .
C27 C 0.4512(2) 1.3640(8) 0.5472(3) 0.056(2) Uani 1 1 d . . .
C32 C 0.3039(3) 0.4333(8) 0.5644(2) 0.060(2) Uani 1 1 d . . .
H32 H 0.3103 0.4548 0.5337 0.072 Uiso 1 1 calc R A .
C41 C 0.5000 0.9776(12) 0.3819(5) 0.084(4) Uani 1 2 d SD . .
C31 C 0.3047(2) 0.5498(8) 0.5966(2) 0.0525(19) Uani 1 1 d . A .
H31 H 0.3117 0.6501 0.5876 0.063 Uiso 1 1 calc R . .
C21 C 0.3810(2) 1.1327(8) 0.6436(3) 0.054(2) Uani 1 1 d . . .
C26 C 0.4028(2) 1.2531(7) 0.6567(3) 0.070(3) Uani 1 1 d . A .
H26 H 0.4031 1.2833 0.6878 0.084 Uiso 1 1 calc R . .
C25 C 0.4248(2) 1.3324(7) 0.6254(3) 0.065(2) Uani 1 1 d . . .
H25 H 0.4397 1.4172 0.6347 0.078 Uiso 1 1 calc R A .
C23 C 0.4039(3) 1.1608(10) 0.5670(3) 0.076(3) Uani 1 1 d . . .
H23 H 0.4050 1.1253 0.5365 0.091 Uiso 1 1 calc R A .
C13 C 0.3501(3) 0.5225(12) 0.7186(4) 0.026(2) Uani 0.50 1 d P A -1
H13A H 0.3775 0.5324 0.7253 0.031 Uiso 0.50 1 calc PR A -1
H13B H 0.3465 0.4341 0.6981 0.031 Uiso 0.50 1 calc PR A -1
C11 C 0.3647(4) 0.7101(19) 0.6593(4) 0.035(3) Uani 0.50 1 d P A -1
H11A H 0.3765 0.6181 0.6459 0.042 Uiso 0.50 1 calc PR A -1
H11B H 0.3515 0.7667 0.6348 0.042 Uiso 0.50 1 calc PR A -1
C2 C 0.3754(5) 0.7942(19) 0.8376(6) 0.042(4) Uani 0.50 1 d P A -1
H2A H 0.3574 0.8140 0.8627 0.050 Uiso 0.50 1 calc PR A -1
H2B H 0.4014 0.7961 0.8504 0.050 Uiso 0.50 1 calc PR A -1
C14 C 0.3285(3) 0.4966(10) 0.7623(3) 0.025(3) Uani 0.50 1 d P A -1
H14A H 0.3015 0.4763 0.7554 0.030 Uiso 0.50 1 calc PR A -1
H14B H 0.3389 0.4066 0.7783 0.030 Uiso 0.50 1 calc PR A -1
C18 C 0.4101(4) 0.9278(16) 0.7788(5) 0.045(3) Uani 0.50 1 d P A -1
H18A H 0.4287 0.9799 0.7987 0.054 Uiso 0.50 1 calc PR A -1
H18B H 0.4196 0.8237 0.7724 0.054 Uiso 0.50 1 calc PR A -1
C19 C 0.4062(4) 1.0156(16) 0.7344(5) 0.053(5) Uani 0.50 1 d P A -1
H19A H 0.3971 1.1209 0.7399 0.064 Uiso 0.50 1 calc PR A -1
H19B H 0.4307 1.0200 0.7180 0.064 Uiso 0.50 1 calc PR A -1
C16 C 0.3676(3) 0.6358(14) 0.8180(5) 0.034(3) Uani 0.50 1 d P A -1
H16A H 0.3888 0.6055 0.7979 0.041 Uiso 0.50 1 calc PR A -1
H16B H 0.3661 0.5607 0.8431 0.041 Uiso 0.50 1 calc PR A -1
Cl5 Cl 0.4420(4) 0.4436(12) 0.7500 0.110(4) Uani 0.50 2 d SPU . .
Cl6 Cl 0.5131(2) 0.6429(7) 0.6791(3) 0.065(3) Uani 0.25 1 d P . .
C10 C 0.3946(4) 0.8095(15) 0.6806(6) 0.039(3) Uani 0.50 1 d P A -1
H10A H 0.4117 0.7460 0.6994 0.047 Uiso 0.50 1 calc PR A -1
H10B H 0.4099 0.8583 0.6564 0.047 Uiso 0.50 1 calc PR A -1
N12 N 0.3362(6) 0.663(2) 0.6962(6) 0.021(3) Uani 0.50 1 d PU A -1
N15 N 0.3316(6) 0.634(2) 0.7917(6) 0.026(4) Uani 0.50 1 d P A -1
N17 N 0.3719(7) 0.917(3) 0.8034(7) 0.029(5) Uani 0.50 1 d PU A -1
N9 N 0.3776(8) 0.925(4) 0.7084(7) 0.032(5) Uani 0.50 1 d P A -1
H9A H 0.2952(17) 0.743(4) 0.6604(17) 0.038 Uiso 1 1 d D . .
H9B H 0.2788(13) 0.634(7) 0.7014(15) 0.038 Uiso 1 1 d D . .
H20A H 0.3485(18) 1.123(6) 0.7023(16) 0.038 Uiso 1 1 d D . .
H20B H 0.3334(11) 1.016(7) 0.6621(18) 0.038 Uiso 1 1 d D . .
H37 H 0.2987(18) 0.121(4) 0.4860(18) 0.038 Uiso 1 1 d D . .
O44 O 0.5000 0.8512(17) 0.7314(5) 0.166(8) Uani 0.83 2 d SP . .
O43 O 0.3932(4) 0.7372(19) 0.5572(4) 0.183(6) Uani 0.83 1 d P . .
O39 O 0.4847(6) 1.2104(17) 0.4204(7) 0.032(3) Uani 0.33 1 d PD . 1
C40 C 0.4885(5) 1.0805(18) 0.4189(6) 0.078(8) Uani 0.50 1 d PD . .
H40A H 0.4605 1.0826 0.4187 0.094 Uiso 0.50 1 calc PR . 2
H40B H 0.4962 1.0303 0.4476 0.094 Uiso 0.50 1 calc PR . 2
H41A H 0.5225(3) 0.906(3) 0.3774(11) 0.118 Uiso 1 1 d D . .
H41B H 0.5000 1.042(4) 0.3535(8) 0.118 Uiso 1 2 d SD . .
H40 H 0.492(3) 1.246(10) 0.3956(14) 0.02(3) Uiso 0.50 1 d PD . .
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'
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'
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
N12 Cu1 Cl4 106.1(6) 10_557 .
N12 Cu1 Cl4 106.1(6) . .
N12 Cu1 N12 98.0(7) . 10_557
N12 Cu1 N17 74.9(8) . 10_557
N12 Cu1 N17 74.9(8) 10_557 .
N12 Cu1 N17 149.9(9) 10_557 10_557
N12 Cu1 N17 149.9(9) . .
N15 Cu1 Cl4 106.4(6) 10_557 .
N15 Cu1 Cl4 106.4(6) . .
N15 Cu1 N12 12.9(5) . 10_557
N15 Cu1 N12 85.6(5) 10_557 10_557
N15 Cu1 N12 85.6(5) . .
N15 Cu1 N12 12.9(5) 10_557 .
N15 Cu1 N15 73.0(8) 10_557 .
N15 Cu1 N17 87.5(8) 10_557 10_557
N15 Cu1 N17 147.5(9) . 10_557
N15 Cu1 N17 147.5(9) 10_557 .
N15 Cu1 N17 87.5(8) . .
N17 Cu1 Cl4 103.9(7) 10_557 .
N17 Cu1 Cl4 103.9(7) . .
N17 Cu1 N17 96.5(13) 10_557 .
N9 Cu1 Cl4 108.6(8) 10_557 .
N9 Cu1 Cl4 108.6(8) . .
N9 Cu1 N12 83.5(9) . .
N9 Cu1 N12 143.3(9) 10_557 .
N9 Cu1 N12 83.5(9) 10_557 10_557
N9 Cu1 N12 143.3(9) . 10_557
N9 Cu1 N15 95.6(9) 10_557 .
N9 Cu1 N15 145.0(10) . .
N9 Cu1 N15 95.6(9) . 10_557
N9 Cu1 N15 145.0(10) 10_557 10_557
N9 Cu1 N17 85.6(6) 10_557 10_557
N9 Cu1 N17 85.6(6) . .
N9 Cu1 N17 11.1(10) 10_557 .
N9 Cu1 N17 11.1(10) . 10_557
N9 Cu1 N9 74.7(12) 10_557 .
O28 Cu2 Cu2 87.15(15) 11_655 9_686
O28 Cu2 Cu2 87.15(15) . 9_686
O28 Cu2 O28 88.2(3) 11_655 .
O28 Cu2 O40 100.1(10) 11_655 .
O28 Cu2 O40 100.1(10) . .
O28 Cu2 O39 88.7(4) . .
O28 Cu2 O39 108.5(5) 11_655 .
O28 Cu2 O39 108.5(5) . 11_655
O28 Cu2 O39 88.7(4) 11_655 11_655
O29 Cu2 Cu2 81.88(16) . 9_686
O29 Cu2 Cu2 81.88(16) 11_655 9_686
O29 Cu2 O28 90.3(2) 11_655 11_655
O29 Cu2 O28 90.3(2) . .
O29 Cu2 O28 169.0(2) 11_655 .
O29 Cu2 O28 169.0(2) . 11_655
O29 Cu2 O29 89.1(3) 11_655 .
O29 Cu2 O40 90.9(10) 11_655 .
O29 Cu2 O40 90.9(10) . .
O29 Cu2 O39 82.4(5) 11_655 11_655
O29 Cu2 O39 82.4(5) . .
O29 Cu2 O39 102.1(5) . 11_655
O29 Cu2 O39 102.1(4) 11_655 .
O40 Cu2 Cu2 169.8(13) . 9_686
O40 Cu2 O39 14.2(5) . .
O40 Cu2 O39 14.2(5) . 11_655
O39 Cu2 Cu2 163.7(5) . 9_686
O39 Cu2 Cu2 163.7(5) 11_655 9_686
O39 Cu2 O39 28.2(10) . 11_655
Cu3 Cu3 Cl7 73.20(13) 10_557 .
Cu3 Cu3 Cl7 73.20(13) 10_557 11_655
Cu3 Cu3 Cl8 92.7(2) 10_557 .
Cu3 Cu3 Cl8 58.80(16) 10_557 10_557
Cu3 Cu3 Cl5 73.30(14) 10_557 11_655
Cu3 Cu3 Cl5 73.30(14) 10_557 .
Cu3 Cu3 Cl6 128.21(18) 10_557 11_655
Cu3 Cu3 Cl6 128.21(18) 10_557 .
Cl7 Cu3 Cl7 135.0(4) 11_655 .
Cl7 Cu3 Cl8 93.7(2) 11_655 10_557
Cl7 Cu3 Cl8 105.3(3) . .
Cl7 Cu3 Cl8 93.7(2) . 10_557
Cl7 Cu3 Cl8 105.3(3) 11_655 .
Cl7 Cu3 Cl5 12.8(4) 11_655 .
Cl7 Cu3 Cl5 142.6(2) . .
Cl7 Cu3 Cl5 12.8(4) . 11_655
Cl7 Cu3 Cl5 142.6(2) 11_655 11_655
Cl7 Cu3 Cl6 79.0(3) 11_655 11_655
Cl7 Cu3 Cl6 99.6(3) . 11_655
Cl7 Cu3 Cl6 99.6(3) 11_655 .
Cl7 Cu3 Cl6 79.0(3) . .
Cl8 Cu3 Cl8 33.9(4) . 10_557
Cl8 Cu3 Cl6 137.0(3) . 11_655
Cl8 Cu3 Cl6 137.0(3) . .
Cl5 Cu3 Cl8 92.5(3) . .
Cl5 Cu3 Cl8 92.5(3) 11_655 .
Cl5 Cu3 Cl8 82.9(3) 11_655 10_557
Cl5 Cu3 Cl8 82.9(3) . 10_557
Cl5 Cu3 Cl5 146.4(3) . 11_655
Cl5 Cu3 Cl6 88.2(3) 11_655 .
Cl5 Cu3 Cl6 109.9(3) . .
Cl5 Cu3 Cl6 109.9(3) 11_655 11_655
Cl5 Cu3 Cl6 88.2(3) . 11_655
Cl6 Cu3 Cl8 166.4(2) . 10_557
Cl6 Cu3 Cl8 166.4(2) 11_655 10_557
Cl6 Cu3 Cl6 22.3(4) . 11_655
Cu3 Cl7 Cu3 33.6(3) 10_557 .
Cl5 Cl7 Cu3 85(3) 11_655 10_557
Cl5 Cl7 Cu3 85(3) 11_655 .
Cu3 Cl8 Cu3 28.49(13) . 10_557
Cl8 Cl8 Cu3 58.80(16) 10_557 10_557
Cl8 Cl8 Cu3 87.3(2) 10_557 .
C27 O28 Cu2 119.4(5) . .
C30 C9 H9A 106(3) . .
C30 C9 H9B 113(4) . .
N12 C9 C30 112.6(9) . .
N12 C9 H9A 100(4) . .
N12 C9 H9B 110(4) . .
H9A C9 H9B 113(5) . .
C36 O37 H37 109(5) . .
C30 C35 H35 119.4 . .
C30 C35 C34 121.1(5) . .
C34 C35 H35 119.4 . .
O38 C36 O37 123.6(6) . .
O38 C36 C33 119.3(5) . .
O37 C36 C33 117.0(6) . .
C34 C33 C36 120.3(6) . .
C32 C33 C36 120.6(5) . .
C32 C33 C34 119.1(6) . .
C35 C30 C9 120.6(5) . .
C31 C30 C9 121.1(5) . .
C31 C30 C35 118.3(5) . .
C35 C34 H34 119.9 . .
C33 C34 C35 120.1(6) . .
C33 C34 H34 119.9 . .
C27 O29 Cu2 125.0(5) 3_586 .
C25 C24 C27 119.1(7) . .
C23 C24 C27 120.4(8) . .
C23 C24 C25 120.2(7) . .
C21 C20 N9 115.3(12) . .
C21 C20 H20A 109(4) . .
C21 C20 H20B 106(4) . .
N9 C20 H20A 101(4) . .
N9 C20 H20B 116(4) . .
H20A C20 H20B 109(5) . .
Cu2 O40 H40 123(8) . .
C40 O40 Cu2 134(3) 11_655 .
C40 O40 Cu2 134(3) . .
C40 O40 C40 35.0(19) . 11_655
C40 O40 H40 104(7) 11_655 .
C40 O40 H40 92(7) . .
C21 C22 H22 119.3 . .
C23 C22 H22 119.3 . .
C23 C22 C21 121.4(8) . .
O28 C27 O29 126.2(7) . 3_586
O28 C27 C24 118.7(7) . .
O29 C27 C24 115.1(7) 3_586 .
C33 C32 H32 119.8 . .
C33 C32 C31 120.4(6) . .
C31 C32 H32 119.8 . .
C40 C41 C40 31.9(14) 11_655 .
C40 C41 H41A 133.3(19) . .
C40 C41 H41A 105.0(13) 11_655 .
C40 C41 H41B 106(2) . .
C40 C41 H41B 106(2) 11_655 .
H41A C41 H41B 103.7(17) . .
C30 C31 C32 120.8(6) . .
C30 C31 H31 119.6 . .
C32 C31 H31 119.6 . .
C22 C21 C20 121.3(8) . .
C26 C21 C20 119.8(8) . .
C26 C21 C22 118.9(7) . .
C21 C26 H26 119.6 . .
C21 C26 C25 120.9(8) . .
C25 C26 H26 119.6 . .
C24 C25 C26 119.3(8) . .
C24 C25 H25 120.4 . .
C26 C25 H25 120.4 . .
C24 C23 H23 120.4 . .
C22 C23 C24 119.3(9) . .
C22 C23 H23 120.4 . .
H13A C13 H13B 108.2 . .
C14 C13 H13A 109.7 . .
C14 C13 H13B 109.7 . .
N12 C13 H13A 109.7 . .
N12 C13 H13B 109.7 . .
N12 C13 C14 109.7(10) . .
H11A C11 H11B 108.3 . .
C10 C11 H11A 109.9 . .
C10 C11 H11B 109.9 . .
C10 C11 N12 108.7(13) . .
N12 C11 H11A 109.9 . .
N12 C11 H11B 109.9 . .
H2A C2 H2B 107.8 . .
C16 C2 H2A 109.0 . .
C16 C2 H2B 109.0 . .
N17 C2 H2A 109.0 . .
N17 C2 H2B 109.0 . .
N17 C2 C16 113.0(15) . .
C13 C14 H14A 109.7 . .
C13 C14 H14B 109.7 . .
H14A C14 H14B 108.2 . .
N15 C14 C13 109.7(11) . .
N15 C14 H14A 109.7 . .
N15 C14 H14B 109.7 . .
H18A C18 H18B 108.1 . .
C19 C18 H18A 109.5 . .
C19 C18 H18B 109.5 . .
C19 C18 N17 110.8(14) . .
N17 C18 H18A 109.5 . .
N17 C18 H18B 109.5 . .
C18 C19 H19A 111.1 . .
C18 C19 H19B 111.1 . .
H19A C19 H19B 109.0 . .
N9 C19 C18 103.4(13) . .
N9 C19 H19A 111.1 . .
N9 C19 H19B 111.1 . .
C2 C16 H16A 109.4 . .
C2 C16 H16B 109.4 . .
H16A C16 H16B 108.0 . .
N15 C16 C2 111.2(11) . .
N15 C16 H16A 109.4 . .
N15 C16 H16B 109.4 . .
Cu3 Cl5 Cu3 33.4(3) 10_557 .
Cl7 Cl5 Cu3 82(3) 11_655 .
Cl7 Cl5 Cu3 82(3) 11_655 10_557
Cl6 Cl6 Cu3 78.83(19) 11_655 .
C11 C10 H10A 109.5 . .
C11 C10 H10B 109.5 . .
H10A C10 H10B 108.1 . .
N9 C10 C11 110.6(15) . .
N9 C10 H10A 109.5 . .
N9 C10 H10B 109.5 . .
C9 N12 Cu1 114.9(12) . .
C9 N12 C13 112.8(12) . .
C9 N12 C11 111.0(12) . .
C13 N12 Cu1 100.6(10) . .
C13 N12 C11 108.7(15) . .
C11 N12 Cu1 108.2(12) . .
C14 N15 Cu1 107.6(10) . .
C16 N15 Cu1 99.9(11) . .
C16 N15 C14 112.2(15) . .
C2 N17 Cu1 104.9(17) . .
C2 N17 C18 106.8(19) . .
C18 N17 Cu1 97.9(12) . .
C20 N9 Cu1 110.1(15) . .
C19 N9 Cu1 111.8(14) . .
C19 N9 C20 103.5(19) . .
C10 N9 Cu1 107.2(18) . .
C10 N9 C20 111.7(15) . .
C10 N9 C19 113(2) . .
Cu2 O39 H40 106(7) . .
O39 O39 Cu2 75.9(5) 11_655 .
O39 O39 C40 83.1(14) 11_655 .
O39 O39 C40 50.3(10) 11_655 11_655
O39 O39 H40 73(7) 11_655 .
C40 O39 Cu2 132.0(18) . .
C40 O39 Cu2 112.7(15) 11_655 .
C40 O39 C40 32.8(17) . 11_655
C40 O39 H40 94(6) 11_655 .
C40 O39 H40 108(7) . .
O40 C40 C41 123(2) . .
O40 C40 O39 22.2(10) . 11_655
O40 C40 H40A 106.5 . .
O40 C40 H40B 106.5 . .
C41 C40 O39 108.6(15) . 11_655
C41 C40 H40A 106.5 . .
C41 C40 H40B 106.5 . .
O39 C40 O40 24.4(14) . .
O39 C40 C41 132.2(17) . .
O39 C40 O39 46.6(18) . 11_655
O39 C40 H40A 82.1 . .
O39 C40 H40A 128.6 11_655 .
O39 C40 H40B 98.1 11_655 .
O39 C40 H40B 116.1 . .
H40A C40 H40B 106.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 Cl4 2.368(2) .
Cu1 N12 2.10(2) .
Cu1 N12 2.10(2) 10_557
Cu1 N15 2.06(2) .
Cu1 N15 2.06(2) 10_557
Cu1 N17 2.10(3) .
Cu1 N17 2.10(3) 10_557
Cu1 N9 2.02(3) .
Cu1 N9 2.02(3) 10_557
Cu2 Cu2 2.616(2) 9_686
Cu2 O28 1.956(5) .
Cu2 O28 1.956(5) 11_655
Cu2 O29 1.954(5) .
Cu2 O29 1.954(5) 11_655
Cu2 O40 2.02(4) .
Cu2 O39 2.22(2) 11_655
Cu2 O39 2.22(2) .
Cu3 Cu3 1.227(5) 10_557
Cu3 Cl7 2.122(14) .
Cu3 Cl7 2.122(13) 11_655
Cu3 Cl8 2.200(5) .
Cu3 Cl8 2.569(6) 10_557
Cu3 Cl5 2.135(15) 11_655
Cu3 Cl5 2.135(15) .
Cu3 Cl6 2.377(8) 11_655
Cu3 Cl6 2.377(8) .
Cl7 Cu3 2.122(13) 10_557
Cl7 Cl5 0.474(14) 11_655
O38 C36 1.249(8) .
Cl8 Cu3 2.569(6) 10_557
Cl8 Cl8 1.435(15) 10_557
O28 C27 1.244(9) .
C9 C30 1.515(8) .
C9 N12 1.48(2) .
C9 H9A 0.99(2) .
C9 H9B 0.98(2) .
O37 C36 1.268(8) .
O37 H37 0.83(2) .
C35 H35 0.9500 .
C35 C30 1.383(8) .
C35 C34 1.386(7) .
C36 C33 1.480(8) .
C33 C34 1.380(8) .
C33 C32 1.375(10) .
C30 C31 1.377(8) .
C34 H34 0.9500 .
O29 C27 1.271(9) 3_586
C24 C27 1.508(10) .
C24 C25 1.385(11) .
C24 C23 1.381(11) .
C20 C21 1.527(10) .
C20 N9 1.60(3) .
C20 H20A 0.99(2) .
C20 H20B 0.99(2) .
O40 C40 1.34(4) 11_655
O40 C40 1.34(4) .
O40 H40 0.85(2) .
C22 H22 0.9500 .
C22 C21 1.389(12) .
C22 C23 1.368(11) .
C27 O29 1.271(9) 3_586
C32 H32 0.9500 .
C32 C31 1.393(9) .
C41 C40 1.469(18) .
C41 C40 1.469(18) 11_655
C41 H41A 1.017(11) .
C41 H41B 1.009(19) .
C31 H31 0.9500 .
C21 C26 1.363(11) .
C26 H26 0.9500 .
C26 C25 1.390(10) .
C25 H25 0.9500 .
C23 H23 0.9500 .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C13 C14 1.509(13) .
C13 N12 1.484(19) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C11 C10 1.50(2) .
C11 N12 1.533(19) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C2 C16 1.528(18) .
C2 N17 1.48(3) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C14 N15 1.485(16) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C18 C19 1.522(18) .
C18 N17 1.53(2) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C19 N9 1.49(3) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C16 N15 1.48(2) .
Cl5 Cu3 2.135(15) 10_557
Cl5 Cl7 0.474(14) 11_655
Cl6 Cl6 0.921(16) 11_655
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C10 N9 1.43(3) .
O39 O39 1.08(4) 11_655
O39 C40 1.48(2) 11_655
O39 C40 1.15(2) .
O39 H40 0.83(2) .
C40 O39 1.48(2) 11_655
C40 H40A 0.9900 .
C40 H40B 0.9900 .
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
O37 H37 O38 0.83(2) 1.82(3) 2.622(7) 165(6) 3_556
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_4
Cu2 Cu2 O28 C27 -2.0(5) 9_686 .
Cu2 Cu2 O29 C27 4.4(6) 9_686 3_586
Cu2 Cu2 O40 C40 155(2) 9_686 11_655
Cu2 Cu2 O40 C40 -155(2) 9_686 .
Cu2 Cu2 O39 O39 149.2(15) 9_686 11_655
Cu2 Cu2 O39 C40 -143.9(16) 9_686 .
Cu2 Cu2 O39 C40 -175.7(10) 9_686 11_655
Cu2 O28 C27 O29 6.1(11) . 3_586
Cu2 O28 C27 C24 -173.0(5) . .
Cu2 O40 C40 C41 -163.8(11) . .
Cu2 O40 C40 O39 -111(8) . 11_655
Cu2 O40 C40 O39 77(6) . .
Cu2 O39 C40 O40 -60(7) . .
Cu2 O39 C40 C41 -138.6(16) . .
Cu2 O39 C40 O39 -64.0(16) . 11_655
Cl4 Cu1 N12 C9 -13.1(8) . .
Cl4 Cu1 N12 C13 -134.6(9) . .
Cl4 Cu1 N12 C11 111.5(11) . .
Cl4 Cu1 N15 C14 107.2(11) . .
Cl4 Cu1 N15 C16 -135.6(9) . .
Cl4 Cu1 N17 C2 114.5(13) . .
Cl4 Cu1 N17 C18 -135.7(12) . .
Cl4 Cu1 N9 C20 -12.4(15) . .
Cl4 Cu1 N9 C19 102.0(16) . .
Cl4 Cu1 N9 C10 -134.1(12) . .
Cu3 Cu3 Cl7 Cl5 88.5(10) 10_557 11_655
Cu3 Cu3 Cl8 Cl8 0.000(3) 10_557 10_557
Cu3 Cu3 Cl5 Cl7 87.6(10) 10_557 11_655
Cu3 Cu3 Cl6 Cl6 -98.94(16) 10_557 11_655
Cl7 Cu3 Cl7 Cu3 43.2(5) 11_655 10_557
Cl7 Cu3 Cl7 Cl5 131.7(10) 11_655 11_655
Cl7 Cu3 Cl8 Cu3 73.32(15) . 10_557
Cl7 Cu3 Cl8 Cu3 -73.32(15) 11_655 10_557
Cl7 Cu3 Cl8 Cl8 -73.32(15) 11_655 10_557
Cl7 Cu3 Cl8 Cl8 73.32(15) . 10_557
Cl7 Cu3 Cl5 Cu3 -87.6(10) 11_655 10_557
Cl7 Cu3 Cl5 Cu3 -27.4(6) . 10_557
Cl7 Cu3 Cl5 Cl7 60.3(12) . 11_655
Cl7 Cu3 Cl6 Cl6 -22.8(2) 11_655 11_655
Cl7 Cu3 Cl6 Cl6 -157.1(2) . 11_655
O38 C36 C33 C34 -12.2(10) . .
O38 C36 C33 C32 167.1(7) . .
Cl8 Cu3 Cl7 Cu3 -88.2(2) . 10_557
Cl8 Cu3 Cl7 Cu3 -55.82(18) 10_557 10_557
Cl8 Cu3 Cl7 Cl5 32.7(10) 10_557 11_655
Cl8 Cu3 Cl7 Cl5 0.3(11) . 11_655
Cl8 Cu3 Cl8 Cu3 0.000(5) 10_557 10_557
Cl8 Cu3 Cl5 Cu3 59.48(17) 10_557 10_557
Cl8 Cu3 Cl5 Cu3 92.1(2) . 10_557
Cl8 Cu3 Cl5 Cl7 147.1(10) 10_557 11_655
Cl8 Cu3 Cl5 Cl7 179.7(10) . 11_655
Cl8 Cu3 Cl6 Cl6 144.4(10) 10_557 11_655
Cl8 Cu3 Cl6 Cl6 102.2(2) . 11_655
O28 Cu2 O28 C27 85.3(6) 11_655 .
O28 Cu2 O29 C27 91.4(6) . 3_586
O28 Cu2 O29 C27 9.4(16) 11_655 3_586
O28 Cu2 O40 C40 20(2) 11_655 11_655
O28 Cu2 O40 C40 -69.5(19) . 11_655
O28 Cu2 O40 C40 69.5(19) 11_655 .
O28 Cu2 O40 C40 -20(2) . .
O28 Cu2 O39 O39 -47.7(2) 11_655 11_655
O28 Cu2 O39 O39 -135.42(18) . 11_655
O28 Cu2 O39 C40 19(2) 11_655 .
O28 Cu2 O39 C40 -12.7(13) 11_655 11_655
O28 Cu2 O39 C40 -100.4(12) . 11_655
O28 Cu2 O39 C40 -69(2) . .
C9 C30 C31 C32 177.9(7) . .
O37 C36 C33 C34 167.9(7) . .
O37 C36 C33 C32 -12.8(10) . .
C35 C30 C31 C32 -2.4(11) . .
C36 C33 C34 C35 179.0(6) . .
C36 C33 C32 C31 -178.0(7) . .
C33 C32 C31 C30 0.0(12) . .
C30 C9 N12 Cu1 -174.5(5) . .
C30 C9 N12 C13 -60.0(13) . .
C30 C9 N12 C11 62.3(14) . .
C30 C35 C34 C33 -2.0(9) . .
C34 C35 C30 C9 -176.9(5) . .
C34 C35 C30 C31 3.4(9) . .
C34 C33 C32 C31 1.3(12) . .
O29 Cu2 O28 C27 3.0(15) 11_655 .
O29 Cu2 O28 C27 -83.8(6) . .
O29 Cu2 O29 C27 -77.6(7) 11_655 3_586
O29 Cu2 O40 C40 111(2) 11_655 11_655
O29 Cu2 O40 C40 -160(2) . 11_655
O29 Cu2 O40 C40 -111(2) . .
O29 Cu2 O40 C40 160(2) 11_655 .
O29 Cu2 O39 O39 46.69(19) 11_655 11_655
O29 Cu2 O39 O39 134.1(2) . 11_655
O29 Cu2 O39 C40 113.6(19) 11_655 .
O29 Cu2 O39 C40 81.7(12) 11_655 11_655
O29 Cu2 O39 C40 -159(2) . .
O29 Cu2 O39 C40 169.2(12) . 11_655
C20 C21 C26 C25 -178.3(7) . .
O40 Cu2 O28 C27 -174.8(11) . .
O40 Cu2 O29 C27 -168.4(11) . 3_586
O40 Cu2 O39 O39 8(7) . 11_655
O40 Cu2 O39 C40 43(7) . 11_655
O40 Cu2 O39 C40 75(7) . .
C22 C21 C26 C25 1.3(12) . .
C27 C24 C25 C26 -174.9(7) . .
C27 C24 C23 C22 177.0(8) . .
C32 C33 C34 C35 -0.4(10) . .
C21 C20 N9 Cu1 -176.8(9) . .
C21 C20 N9 C19 63.6(18) . .
C21 C20 N9 C10 -58(2) . .
C21 C22 C23 C24 -3.5(14) . .
C21 C26 C25 C24 -1.0(12) . .
C25 C24 C27 O28 154.7(7) . .
C25 C24 C27 O29 -24.5(10) . 3_586
C25 C24 C23 C22 3.7(13) . .
C23 C24 C27 O28 -18.7(11) . .
C23 C24 C27 O29 162.0(8) . 3_586
C23 C24 C25 C26 -1.5(12) . .
C23 C22 C21 C20 -179.4(8) . .
C23 C22 C21 C26 1.0(12) . .
C13 C14 N15 Cu1 26.7(14) . .
C13 C14 N15 C16 -82.2(15) . .
C11 C10 N9 Cu1 50.1(16) . .
C11 C10 N9 C20 -71(2) . .
C11 C10 N9 C19 173.5(15) . .
C2 C16 N15 Cu1 50.7(14) . .
C2 C16 N15 C14 164.4(14) . .
C14 C13 N12 Cu1 52.0(11) . .
C14 C13 N12 C9 -70.9(15) . .
C14 C13 N12 C11 165.6(12) . .
C18 C19 N9 Cu1 30.4(19) . .
C18 C19 N9 C20 148.8(14) . .
C18 C19 N9 C10 -90.4(19) . .
C19 C18 N17 Cu1 55.0(14) . .
C19 C18 N17 C2 163.1(14) . .
C16 C2 N17 Cu1 18.2(18) . .
C16 C2 N17 C18 -85(2) . .
Cl5 Cu3 Cl7 Cu3 -88.5(10) 11_655 10_557
Cl5 Cu3 Cl7 Cu3 27.4(6) . 10_557
Cl5 Cu3 Cl7 Cl5 115.9(13) . 11_655
Cl5 Cu3 Cl8 Cu3 73.39(14) 11_655 10_557
Cl5 Cu3 Cl8 Cu3 -73.39(14) . 10_557
Cl5 Cu3 Cl8 Cl8 73.39(14) 11_655 10_557
Cl5 Cu3 Cl8 Cl8 -73.39(14) . 10_557
Cl5 Cu3 Cl5 Cu3 -6.3(10) 11_655 10_557
Cl5 Cu3 Cl5 Cl7 81.4(15) 11_655 11_655
Cl5 Cu3 Cl6 Cl6 -14.9(2) . 11_655
Cl5 Cu3 Cl6 Cl6 -166.0(2) 11_655 11_655
Cl6 Cu3 Cl7 Cu3 135.8(2) . 10_557
Cl6 Cu3 Cl7 Cu3 127.17(19) 11_655 10_557
Cl6 Cu3 Cl7 Cl5 -135.7(11) . 11_655
Cl6 Cu3 Cl7 Cl5 -144.3(10) 11_655 11_655
Cl6 Cu3 Cl8 Cu3 163.5(3) . 10_557
Cl6 Cu3 Cl8 Cu3 -163.5(3) 11_655 10_557
Cl6 Cu3 Cl8 Cl8 163.5(3) . 10_557
Cl6 Cu3 Cl8 Cl8 -163.5(3) 11_655 10_557
Cl6 Cu3 Cl5 Cu3 -130.9(2) 11_655 10_557
Cl6 Cu3 Cl5 Cu3 -125.3(2) . 10_557
Cl6 Cu3 Cl5 Cl7 -37.7(11) . 11_655
Cl6 Cu3 Cl5 Cl7 -43.3(10) 11_655 11_655
C10 C11 N12 Cu1 20.8(15) . .
C10 C11 N12 C9 147.8(12) . .
C10 C11 N12 C13 -87.6(16) . .
N12 Cu1 N12 C9 96.3(10) 10_557 .
N12 Cu1 N12 C13 -25.2(15) 10_557 .
N12 Cu1 N12 C11 -139.0(7) 10_557 .
N12 Cu1 N15 C14 -162(6) 10_557 .
N12 Cu1 N15 C14 1.6(8) . .
N12 Cu1 N15 C16 118.8(14) . .
N12 Cu1 N15 C16 -45(5) 10_557 .
N12 Cu1 N17 C2 -68(2) . .
N12 Cu1 N17 C2 11.2(13) 10_557 .
N12 Cu1 N17 C18 121.0(15) 10_557 .
N12 Cu1 N17 C18 41(2) . .
N12 Cu1 N9 C20 -173.0(7) 10_557 .
N12 Cu1 N9 C20 92.4(14) . .
N12 Cu1 N9 C19 -59(3) 10_557 .
N12 Cu1 N9 C19 -153.1(18) . .
N12 Cu1 N9 C10 -29.2(13) . .
N12 Cu1 N9 C10 65.4(18) 10_557 .
N12 C9 C30 C35 95.1(8) . .
N12 C9 C30 C31 -85.1(8) . .
N12 C13 C14 N15 -55.5(16) . .
N12 C11 C10 N9 -47.2(19) . .
N15 Cu1 N12 C9 92.6(9) . .
N15 Cu1 N12 C9 80(5) 10_557 .
N15 Cu1 N12 C13 -42(4) 10_557 .
N15 Cu1 N12 C13 -28.8(7) . .
N15 Cu1 N12 C11 -156(6) 10_557 .
N15 Cu1 N12 C11 -142.7(16) . .
N15 Cu1 N15 C14 4.6(16) 10_557 .
N15 Cu1 N15 C16 121.8(7) 10_557 .
N15 Cu1 N17 C2 8.3(14) . .
N15 Cu1 N17 C2 -44(2) 10_557 .
N15 Cu1 N17 C18 66(2) 10_557 .
N15 Cu1 N17 C18 118.1(14) . .
N15 Cu1 N9 C20 165.1(9) . .
N15 Cu1 N9 C20 96.9(15) 10_557 .
N15 Cu1 N9 C19 -148.6(17) 10_557 .
N15 Cu1 N9 C19 -80(2) . .
N15 Cu1 N9 C10 -24.7(14) 10_557 .
N15 Cu1 N9 C10 43.4(19) . .
N17 Cu1 N12 C9 -113.6(10) 10_557 .
N17 Cu1 N12 C9 169.8(14) . .
N17 Cu1 N12 C13 125.0(13) 10_557 .
N17 Cu1 N12 C13 48.3(19) . .
N17 Cu1 N12 C11 -65.5(19) . .
N17 Cu1 N12 C11 11.1(12) 10_557 .
N17 Cu1 N15 C14 -149.1(13) . .
N17 Cu1 N15 C14 -51(2) 10_557 .
N17 Cu1 N15 C16 -31.9(11) . .
N17 Cu1 N15 C16 66.3(16) 10_557 .
N17 Cu1 N17 C2 -139.4(10) 10_557 .
N17 Cu1 N17 C18 -30(2) 10_557 .
N17 Cu1 N9 C20 54(7) 10_557 .
N17 Cu1 N9 C20 -116(2) . .
N17 Cu1 N9 C19 169(10) 10_557 .
N17 Cu1 N9 C19 -1.2(11) . .
N17 Cu1 N9 C10 122.7(17) . .
N17 Cu1 N9 C10 -68(8) 10_557 .
N17 C2 C16 N15 -49(2) . .
N17 C18 C19 N9 -59(2) . .
N9 Cu1 N12 C9 -173.9(13) 10_557 .
N9 Cu1 N12 C9 -120.7(11) . .
N9 Cu1 N12 C13 64.6(17) 10_557 .
N9 Cu1 N12 C13 117.9(12) . .
N9 Cu1 N12 C11 -49.3(19) 10_557 .
N9 Cu1 N12 C11 4.0(12) . .
N9 Cu1 N15 C14 -70.4(18) . .
N9 Cu1 N15 C14 -141.6(13) 10_557 .
N9 Cu1 N15 C16 -24.4(12) 10_557 .
N9 Cu1 N15 C16 46.8(17) . .
N9 Cu1 N17 C2 -129(9) 10_557 .
N9 Cu1 N17 C2 -137.4(19) . .
N9 Cu1 N17 C18 -27.6(8) . .
N9 Cu1 N17 C18 -19(7) 10_557 .
N9 Cu1 N9 C20 -117.3(10) 10_557 .
N9 Cu1 N9 C19 -3(2) 10_557 .
N9 Cu1 N9 C10 121.0(11) 10_557 .
N9 C20 C21 C22 97.9(14) . .
N9 C20 C21 C26 -82.5(13) . .
O39 Cu2 O28 C27 -166.2(7) . .
O39 Cu2 O28 C27 173.3(7) 11_655 .
O39 Cu2 O29 C27 -159.6(8) 11_655 3_586
O39 Cu2 O29 C27 -179.9(8) . 3_586
O39 Cu2 O40 C40 -107(9) . 11_655
O39 Cu2 O40 C40 58(5) 11_655 11_655
O39 Cu2 O40 C40 107(9) 11_655 .
O39 Cu2 O40 C40 -58(5) . .
O39 Cu2 O39 C40 67(2) 11_655 .
O39 Cu2 O39 C40 35.0(12) 11_655 11_655
O39 O39 C40 O40 4(7) 11_655 .
O39 O39 C40 C41 -75(2) 11_655 .
C40 O40 C40 C41 -56(2) 11_655 .
C40 O40 C40 O39 -4(6) 11_655 11_655
C40 O40 C40 O39 -176(7) 11_655 .
C40 C41 C40 O40 56(2) 11_655 .
C40 C41 C40 O39 85(2) 11_655 .
C40 C41 C40 O39 37.1(14) 11_655 11_655
C40 O39 C40 O40 4(7) 11_655 .
C40 O39 C40 C41 -75(2) 11_655 .
C40 O39 C40 O39 0.0 11_655 11_655
