#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/37/1513713.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_1513713
loop_
_publ_author_name
'Cañon-Mancisidor, Walter'
'Gómez-García, Carlos J.'
'Espallargas, Guillermo Mínguez'
'Vega, Andres'
'Spodine, Evgenia'
'Venegas-Yazigi, Diego'
'Coronado, Eugenio'
_publ_section_title
;
 Structural re-arrangement in two hexanuclear CuII complexes: from a spin
 frustrated trigonal prism to a strongly coupled antiferromagnetic soluble
 ring complex with a porous tubular structure
;
_journal_issue                   1
_journal_name_full               'Chemical Science'
_journal_page_first              324
_journal_paper_doi               10.1039/c3sc52628c
_journal_volume                  5
_journal_year                    2014
_chemical_formula_sum            'C34 H55 Cu6 F N12 O5'
_chemical_formula_weight         1112.14
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.939(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.9429(8)
_cell_length_b                   22.7410(16)
_cell_length_c                   10.5329(7)
_cell_measurement_reflns_used    4072
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.0317
_cell_measurement_theta_min      3.3949
_cell_volume                     2209.1(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 16.0267
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type
'SuperNova, Single source at offset), Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1580
_diffrn_reflns_av_sigmaI/netI    0.0674
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            69821
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         3.40
_exptl_absorpt_coefficient_mu    2.893
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1132
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.542
_refine_diff_density_min         -0.482
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         4017
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1089
_refine_ls_R_factor_gt           0.0525
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0653P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1138
_refine_ls_wR_factor_ref         0.1378
_reflns_number_gt                2368
_reflns_number_total             4017
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3sc52628c.txt
_cod_data_source_block           sx258cc
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/m
_cod_database_code               1513713
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.23349(7) 0.18693(3) -0.66434(7) 0.0477(2) Uani 1 1 d .
Cu2 Cu 0.02780(11) 0.2500 -0.92748(10) 0.0469(3) Uani 1 2 d S
Cu3 Cu 0.46863(8) 0.18772(3) -0.82775(7) 0.0520(3) Uani 1 1 d .
Cu4 Cu 0.23939(11) 0.2500 -1.07619(10) 0.0552(3) Uani 1 2 d S
F1 F 0.2817(4) 0.2500 -0.8275(4) 0.0499(12) Uani 1 2 d S
O2 O 0.0315(7) 0.2500 -1.1107(6) 0.0568(16) Uani 1 2 d SD
H2 H 0.008(14) 0.219(3) -1.160(11) 0.085 Uiso 0.50 1 d PD
N1 N 0.0928(5) 0.1360(2) -0.8029(5) 0.0536(13) Uani 1 1 d .
N2 N 0.0037(5) 0.1651(2) -0.9173(5) 0.0498(13) Uani 1 1 d .
C3 C -0.0874(7) 0.1255(3) -1.0014(7) 0.0602(18) Uani 1 1 d .
C4 C -0.0552(8) 0.0711(3) -0.9404(7) 0.070(2) Uani 1 1 d .
H4 H -0.1000 0.0356 -0.9761 0.085 Uiso 1 1 calc R
C5 C 0.0563(7) 0.0795(3) -0.8162(7) 0.0602(18) Uani 1 1 d .
C6 C -0.2024(7) 0.1429(3) -1.1361(6) 0.081(2) Uani 1 1 d .
H6A H -0.2964 0.1365 -1.1327 0.121 Uiso 1 1 calc R
H6B H -0.1925 0.1195 -1.2080 0.121 Uiso 1 1 calc R
H6C H -0.1915 0.1837 -1.1533 0.121 Uiso 1 1 calc R
C7 C 0.1296(8) 0.0349(3) -0.7077(8) 0.095(3) Uani 1 1 d .
H7A H 0.2325 0.0412 -0.6732 0.143 Uiso 1 1 calc R
H7B H 0.1083 -0.0039 -0.7460 0.143 Uiso 1 1 calc R
H7C H 0.0950 0.0388 -0.6343 0.143 Uiso 1 1 calc R
N11 N 0.3455(5) 0.1362(2) -0.9779(5) 0.0583(14) Uani 1 1 d .
N12 N 0.2541(6) 0.1648(2) -1.0914(5) 0.0606(14) Uani 1 1 d .
C13 C 0.1790(7) 0.1261(3) -1.1847(7) 0.0651(19) Uani 1 1 d .
C14 C 0.2214(8) 0.0704(3) -1.1340(7) 0.073(2) Uani 1 1 d .
H14 H 0.1880 0.0348 -1.1782 0.088 Uiso 1 1 calc R
C15 C 0.3242(7) 0.0784(3) -1.0034(7) 0.0608(17) Uani 1 1 d .
C16 C 0.0707(8) 0.1454(4) -1.3213(7) 0.096(3) Uani 1 1 d .
H16A H -0.0198 0.1545 -1.3127 0.145 Uiso 1 1 calc R
H16B H 0.0563 0.1143 -1.3869 0.145 Uiso 1 1 calc R
H16C H 0.1064 0.1797 -1.3516 0.145 Uiso 1 1 calc R
C17 C 0.4019(8) 0.0327(3) -0.9010(7) 0.090(2) Uani 1 1 d .
H17A H 0.5046 0.0371 -0.8763 0.135 Uiso 1 1 calc R
H17B H 0.3727 -0.0057 -0.9397 0.135 Uiso 1 1 calc R
H17C H 0.3785 0.0370 -0.8209 0.135 Uiso 1 1 calc R
N21 N 0.4042(5) 0.1361(2) -0.6034(5) 0.0527(13) Uani 1 1 d .
N22 N 0.4967(5) 0.1361(2) -0.6731(5) 0.0522(13) Uani 1 1 d .
C23 C 0.6140(7) 0.1023(3) -0.6045(7) 0.0577(17) Uani 1 1 d .
C24 C 0.5941(7) 0.0799(3) -0.4909(7) 0.0659(19) Uani 1 1 d .
H24 H 0.6569 0.0549 -0.4256 0.079 Uiso 1 1 calc R
C25 C 0.4644(7) 0.1013(3) -0.4921(6) 0.0590(18) Uani 1 1 d .
C26 C 0.7345(7) 0.0947(3) -0.6544(7) 0.084(2) Uani 1 1 d .
H26A H 0.7272 0.1242 -0.7219 0.126 Uiso 1 1 calc R
H26B H 0.7284 0.0564 -0.6944 0.126 Uiso 1 1 calc R
H26C H 0.8256 0.0987 -0.5791 0.126 Uiso 1 1 calc R
C27 C 0.3945(8) 0.0921(3) -0.3917(7) 0.083(2) Uani 1 1 d .
H27A H 0.4512 0.1108 -0.3068 0.124 Uiso 1 1 calc R
H27B H 0.3881 0.0507 -0.3769 0.124 Uiso 1 1 calc R
H27C H 0.2989 0.1088 -0.4265 0.124 Uiso 1 1 calc R
O31 O 0.0808(5) 0.2500 -0.7255(5) 0.0441(13) Uani 1 2 d S
C31 C -0.0345(9) 0.2500 -0.6763(9) 0.065(3) Uani 1 2 d S
H31A H 0.0034 0.2415 -0.5800 0.097 Uiso 0.50 1 calc PR
H31B H -0.1043 0.2206 -0.7239 0.097 Uiso 0.50 1 calc PR
H31C H -0.0802 0.2879 -0.6918 0.097 Uiso 0.50 1 calc PR
O32 O 0.4512(6) 0.2500 -0.9688(5) 0.0559(16) Uani 1 2 d S
C32 C 0.5505(10) 0.2500 -1.0355(9) 0.084(3) Uani 1 2 d S
H32A H 0.5255 0.2806 -1.1031 0.126 Uiso 0.50 1 calc PR
H32B H 0.5472 0.2127 -1.0791 0.126 Uiso 0.50 1 calc PR
H32C H 0.6466 0.2567 -0.9696 0.126 Uiso 0.50 1 calc PR
O33 O 0.3156(6) 0.2500 -0.5375(5) 0.0567(16) Uani 1 2 d S
C33 C 0.4271(13) 0.2500 -0.4066(11) 0.113(4) Uani 1 2 d S
H33A H 0.4671 0.2888 -0.3855 0.170 Uiso 0.50 1 calc PR
H33B H 0.5018 0.2230 -0.4057 0.170 Uiso 0.50 1 calc PR
H33C H 0.3884 0.2381 -0.3397 0.170 Uiso 0.50 1 calc PR
O34 O 0.5983(6) 0.2500 -0.7213(5) 0.0576(16) Uani 1 2 d S
C34 C 0.6699(9) 0.2500 -0.5740(8) 0.065(3) Uani 1 2 d S
H34A H 0.6058 0.2340 -0.5336 0.098 Uiso 0.50 1 calc PR
H34B H 0.6953 0.2896 -0.5423 0.098 Uiso 0.50 1 calc PR
H34C H 0.7561 0.2264 -0.5482 0.098 Uiso 0.50 1 calc PR
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'
F F 0.0171 0.0103 '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
O33 Cu1 N21 97.0(2) . .
O33 Cu1 N1 162.0(2) . .
N21 Cu1 N1 100.6(2) . .
O33 Cu1 O31 76.37(18) . .
N21 Cu1 O31 170.57(18) . .
N1 Cu1 O31 86.58(18) . .
O33 Cu1 F1 84.61(16) . .
N21 Cu1 F1 101.89(17) . .
N1 Cu1 F1 95.55(16) . .
O31 Cu1 F1 71.08(15) . .
O33 Cu1 Cu1 41.73(12) . 4_565
N21 Cu1 Cu1 126.31(14) . 4_565
N1 Cu1 Cu1 125.92(15) . 4_565
O31 Cu1 Cu1 44.51(10) . 4_565
F1 Cu1 Cu1 53.65(6) . 4_565
O2 Cu2 N2 95.90(14) . .
O2 Cu2 N2 95.90(14) . 4_565
N2 Cu2 N2 162.5(3) . 4_565
O2 Cu2 O31 164.8(2) . .
N2 Cu2 O31 86.00(14) . .
N2 Cu2 O31 86.00(14) 4_565 .
O2 Cu2 F1 91.7(2) . .
N2 Cu2 F1 96.26(14) . .
N2 Cu2 F1 96.26(14) 4_565 .
O31 Cu2 F1 73.09(17) . .
O2 Cu2 Cu4 38.68(19) . .
N2 Cu2 Cu4 98.64(14) . .
N2 Cu2 Cu4 98.64(14) 4_565 .
O31 Cu2 Cu4 126.10(15) . .
F1 Cu2 Cu4 53.02(10) . .
N22 Cu3 O34 95.68(19) . .
N22 Cu3 N11 99.5(2) . .
O34 Cu3 N11 164.1(2) . .
N22 Cu3 O32 172.10(18) . .
O34 Cu3 O32 76.75(17) . .
N11 Cu3 O32 88.3(2) . .
N22 Cu3 F1 103.33(17) . .
O34 Cu3 F1 85.11(16) . .
N11 Cu3 F1 96.00(17) . .
O32 Cu3 F1 74.06(16) . .
N22 Cu3 Cu3 127.20(14) . 4_565
O34 Cu3 Cu3 43.76(11) . 4_565
N11 Cu3 Cu3 126.24(16) . 4_565
O32 Cu3 Cu3 45.27(10) . 4_565
F1 Cu3 Cu3 52.71(6) . 4_565
N12 Cu4 N12 165.0(3) . 4_565
N12 Cu4 O2 95.23(15) . .
N12 Cu4 O2 95.23(15) 4_565 .
N12 Cu4 O32 87.16(15) . .
N12 Cu4 O32 87.16(15) 4_565 .
O2 Cu4 O32 158.0(2) . .
N12 Cu4 Cu2 97.42(15) . .
N12 Cu4 Cu2 97.42(15) 4_565 .
O2 Cu4 Cu2 38.28(17) . .
O32 Cu4 Cu2 119.68(15) . .
Cu3 F1 Cu3 74.58(13) 4_565 .
Cu3 F1 Cu2 136.28(11) 4_565 .
Cu3 F1 Cu2 136.28(11) . .
Cu3 F1 Cu1 136.76(18) 4_565 .
Cu3 F1 Cu1 90.59(8) . .
Cu2 F1 Cu1 81.57(12) . .
Cu3 F1 Cu1 90.59(8) 4_565 4_565
Cu3 F1 Cu1 136.76(18) . 4_565
Cu2 F1 Cu1 81.57(12) . 4_565
Cu1 F1 Cu1 72.70(12) . 4_565
Cu2 O2 Cu4 103.0(3) . .
Cu2 O2 H2 121(9) . .
Cu4 O2 H2 98(9) . .
C5 N1 N2 108.2(5) . .
C5 N1 Cu1 137.4(4) . .
N2 N1 Cu1 114.4(4) . .
C3 N2 N1 108.1(5) . .
C3 N2 Cu2 133.7(4) . .
N1 N2 Cu2 118.2(4) . .
N2 C3 C4 108.2(6) . .
N2 C3 C6 122.1(6) . .
C4 C3 C6 129.7(6) . .
C5 C4 C3 106.5(6) . .
C5 C4 H4 126.8 . .
C3 C4 H4 126.8 . .
N1 C5 C4 109.0(6) . .
N1 C5 C7 122.6(6) . .
C4 C5 C7 128.4(6) . .
C3 C6 H6A 109.5 . .
C3 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C3 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C5 C7 H7A 109.5 . .
C5 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C5 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C15 N11 N12 106.8(5) . .
C15 N11 Cu3 138.0(5) . .
N12 N11 Cu3 115.3(4) . .
C13 N12 N11 109.8(6) . .
C13 N12 Cu4 133.0(5) . .
N11 N12 Cu4 116.5(4) . .
N12 C13 C14 108.5(6) . .
N12 C13 C16 121.2(7) . .
C14 C13 C16 130.2(7) . .
C13 C14 C15 105.6(6) . .
C13 C14 H14 127.2 . .
C15 C14 H14 127.2 . .
N11 C15 C14 109.3(6) . .
N11 C15 C17 122.6(6) . .
C14 C15 C17 128.1(7) . .
C13 C16 H16A 109.5 . .
C13 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C13 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C15 C17 H17A 109.5 . .
C15 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C15 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C25 N21 N22 107.2(5) . .
C25 N21 Cu1 132.7(5) . .
N22 N21 Cu1 119.8(4) . .
C23 N22 N21 109.2(5) . .
C23 N22 Cu3 127.9(5) . .
N21 N22 Cu3 122.2(4) . .
N22 C23 C24 107.3(6) . .
N22 C23 C26 121.5(6) . .
C24 C23 C26 131.3(6) . .
C25 C24 C23 107.5(6) . .
C25 C24 H24 126.3 . .
C23 C24 H24 126.3 . .
N21 C25 C24 108.9(6) . .
N21 C25 C27 121.8(6) . .
C24 C25 C27 129.2(6) . .
C23 C26 H26A 109.5 . .
C23 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C23 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C25 C27 H27A 109.5 . .
C25 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C25 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C31 O31 Cu2 117.5(5) . .
C31 O31 Cu1 119.8(3) . 4_565
Cu2 O31 Cu1 102.08(19) . 4_565
C31 O31 Cu1 119.8(3) . .
Cu2 O31 Cu1 102.08(19) . .
Cu1 O31 Cu1 91.0(2) 4_565 .
O31 C31 H31A 109.5 . .
O31 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
O31 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C32 O32 Cu4 120.5(5) . .
C32 O32 Cu3 119.0(3) . .
Cu4 O32 Cu3 101.6(2) . .
C32 O32 Cu3 119.0(3) . 4_565
Cu4 O32 Cu3 101.6(2) . 4_565
Cu3 O32 Cu3 89.5(2) . 4_565
O32 C32 H32A 109.5 . .
O32 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
O32 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C33 O33 Cu1 130.87(17) . .
C33 O33 Cu1 130.87(16) . 4_565
Cu1 O33 Cu1 96.5(2) . 4_565
O33 C33 H33A 109.5 . .
O33 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
O33 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C34 O34 Cu3 124.7(3) . .
C34 O34 Cu3 124.7(3) . 4_565
Cu3 O34 Cu3 92.5(2) . 4_565
O34 C34 H34A 109.5 . .
O34 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
O34 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O33 1.922(4) .
Cu1 N21 1.954(5) .
Cu1 N1 1.976(5) .
Cu1 O31 2.011(3) .
Cu1 F1 2.420(3) .
Cu1 Cu1 2.8685(14) 4_565
Cu2 O2 1.944(6) .
Cu2 N2 1.954(5) .
Cu2 N2 1.954(5) 4_565
Cu2 O31 1.991(5) .
Cu2 F1 2.344(4) .
Cu2 Cu4 3.0564(15) .
Cu3 N22 1.942(5) .
Cu3 O34 1.961(4) .
Cu3 N11 1.982(5) .
Cu3 O32 2.013(4) .
Cu3 F1 2.338(3) .
Cu3 Cu3 2.8327(15) 4_565
Cu4 N12 1.953(5) .
Cu4 N12 1.953(5) 4_565
Cu4 O2 1.961(7) .
Cu4 O32 1.984(6) .
F1 Cu3 2.338(3) 4_565
F1 Cu1 2.420(3) 4_565
O2 H2 0.848(10) .
N1 C5 1.328(7) .
N1 N2 1.370(6) .
N2 C3 1.348(7) .
C3 C4 1.375(9) .
C3 C6 1.504(8) .
C4 C5 1.376(8) .
C4 H4 0.9300 .
C5 C7 1.498(8) .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
N11 C15 1.342(8) .
N11 N12 1.366(6) .
N12 C13 1.324(8) .
C13 C14 1.377(9) .
C13 C16 1.505(9) .
C14 C15 1.385(8) .
C14 H14 0.9300 .
C15 C17 1.491(9) .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
N21 C25 1.354(7) .
N21 N22 1.375(6) .
N22 C23 1.358(7) .
C23 C24 1.380(8) .
C23 C26 1.487(9) .
C24 C25 1.374(8) .
C24 H24 0.9300 .
C25 C27 1.481(9) .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
O31 C31 1.424(9) .
O31 Cu1 2.011(3) 4_565
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
O32 C32 1.410(9) .
O32 Cu3 2.013(4) 4_565
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
O33 C33 1.409(11) .
O33 Cu1 1.922(4) 4_565
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
O34 C34 1.445(9) .
O34 Cu3 1.961(4) 4_565
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
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
O2 Cu2 Cu4 N12 -89.04(15) . .
N2 Cu2 Cu4 N12 -0.4(2) . .
N2 Cu2 Cu4 N12 -177.7(2) 4_565 .
O31 Cu2 Cu4 N12 90.96(16) . .
F1 Cu2 Cu4 N12 90.96(16) . .
O2 Cu2 Cu4 N12 89.04(16) . 4_565
N2 Cu2 Cu4 N12 177.7(2) . 4_565
N2 Cu2 Cu4 N12 0.4(2) 4_565 4_565
O31 Cu2 Cu4 N12 -90.96(16) . 4_565
F1 Cu2 Cu4 N12 -90.96(16) . 4_565
N2 Cu2 Cu4 O2 88.65(14) . .
N2 Cu2 Cu4 O2 -88.65(14) 4_565 .
O31 Cu2 Cu4 O2 180.000(3) . .
F1 Cu2 Cu4 O2 180.000(3) . .
O2 Cu2 Cu4 O32 180.000(1) . .
N2 Cu2 Cu4 O32 -91.35(14) . .
N2 Cu2 Cu4 O32 91.35(14) 4_565 .
O31 Cu2 Cu4 O32 0.000(2) . .
F1 Cu2 Cu4 O32 0.000(2) . .
N22 Cu3 F1 Cu3 126.91(16) . 4_565
O34 Cu3 F1 Cu3 32.22(16) . 4_565
N11 Cu3 F1 Cu3 -131.84(16) . 4_565
O32 Cu3 F1 Cu3 -45.38(14) . 4_565
N22 Cu3 F1 Cu2 -90.3(3) . .
O34 Cu3 F1 Cu2 175.0(3) . .
N11 Cu3 F1 Cu2 10.9(3) . .
O32 Cu3 F1 Cu2 97.4(3) . .
Cu3 Cu3 F1 Cu2 142.8(3) 4_565 .
N22 Cu3 F1 Cu1 -11.93(18) . .
O34 Cu3 F1 Cu1 -106.63(17) . .
N11 Cu3 F1 Cu1 89.31(18) . .
O32 Cu3 F1 Cu1 175.78(17) . .
Cu3 Cu3 F1 Cu1 -138.84(15) 4_565 .
N22 Cu3 F1 Cu1 53.0(2) . 4_565
O34 Cu3 F1 Cu1 -41.7(2) . 4_565
N11 Cu3 F1 Cu1 154.3(2) . 4_565
O32 Cu3 F1 Cu1 -119.3(2) . 4_565
Cu3 Cu3 F1 Cu1 -73.87(15) 4_565 4_565
O2 Cu2 F1 Cu3 61.2(2) . 4_565
N2 Cu2 F1 Cu3 157.4(2) . 4_565
N2 Cu2 F1 Cu3 -34.9(3) 4_565 4_565
O31 Cu2 F1 Cu3 -118.8(2) . 4_565
Cu4 Cu2 F1 Cu3 61.2(2) . 4_565
O2 Cu2 F1 Cu3 -61.2(2) . .
N2 Cu2 F1 Cu3 34.9(3) . .
N2 Cu2 F1 Cu3 -157.4(2) 4_565 .
O31 Cu2 F1 Cu3 118.8(2) . .
Cu4 Cu2 F1 Cu3 -61.2(2) . .
O2 Cu2 F1 Cu1 -143.19(5) . .
N2 Cu2 F1 Cu1 -47.06(15) . .
N2 Cu2 F1 Cu1 120.69(15) 4_565 .
O31 Cu2 F1 Cu1 36.81(5) . .
Cu4 Cu2 F1 Cu1 -143.19(5) . .
O2 Cu2 F1 Cu1 143.19(5) . 4_565
N2 Cu2 F1 Cu1 -120.69(15) . 4_565
N2 Cu2 F1 Cu1 47.06(15) 4_565 4_565
O31 Cu2 F1 Cu1 -36.81(5) . 4_565
Cu4 Cu2 F1 Cu1 143.19(5) . 4_565
O33 Cu1 F1 Cu3 41.1(2) . 4_565
N21 Cu1 F1 Cu3 -55.0(2) . 4_565
N1 Cu1 F1 Cu3 -157.1(2) . 4_565
O31 Cu1 F1 Cu3 118.5(2) . 4_565
Cu1 Cu1 F1 Cu3 71.61(14) 4_565 4_565
O33 Cu1 F1 Cu3 108.90(18) . .
N21 Cu1 F1 Cu3 12.84(18) . .
N1 Cu1 F1 Cu3 -89.22(17) . .
O31 Cu1 F1 Cu3 -173.68(16) . .
Cu1 Cu1 F1 Cu3 139.45(15) 4_565 .
O33 Cu1 F1 Cu2 -114.29(16) . .
N21 Cu1 F1 Cu2 149.65(15) . .
N1 Cu1 F1 Cu2 47.59(15) . .
O31 Cu1 F1 Cu2 -36.87(12) . .
Cu1 Cu1 F1 Cu2 -83.74(8) 4_565 .
O33 Cu1 F1 Cu1 -30.55(17) . 4_565
N21 Cu1 F1 Cu1 -126.61(15) . 4_565
N1 Cu1 F1 Cu1 131.33(16) . 4_565
O31 Cu1 F1 Cu1 46.87(13) . 4_565
N2 Cu2 O2 Cu4 -96.47(14) . .
N2 Cu2 O2 Cu4 96.47(14) 4_565 .
O31 Cu2 O2 Cu4 0.000(5) . .
F1 Cu2 O2 Cu4 0.0 . .
N12 Cu4 O2 Cu2 95.36(15) . .
N12 Cu4 O2 Cu2 -95.36(15) 4_565 .
O32 Cu4 O2 Cu2 0.000(3) . .
O33 Cu1 N1 C5 -126.3(7) . .
N21 Cu1 N1 C5 40.9(7) . .
O31 Cu1 N1 C5 -145.3(7) . .
F1 Cu1 N1 C5 144.1(6) . .
Cu1 Cu1 N1 C5 -167.6(6) 4_565 .
O33 Cu1 N1 N2 51.8(8) . .
N21 Cu1 N1 N2 -141.0(4) . .
O31 Cu1 N1 N2 32.8(4) . .
F1 Cu1 N1 N2 -37.8(4) . .
Cu1 Cu1 N1 N2 10.5(4) 4_565 .
C5 N1 N2 C3 -0.4(7) . .
Cu1 N1 N2 C3 -179.1(4) . .
C5 N1 N2 Cu2 178.9(4) . .
Cu1 N1 N2 Cu2 0.2(5) . .
O2 Cu2 N2 C3 -49.6(6) . .
N2 Cu2 N2 C3 82.6(11) 4_565 .
O31 Cu2 N2 C3 145.6(6) . .
F1 Cu2 N2 C3 -141.9(6) . .
Cu4 Cu2 N2 C3 -88.5(6) . .
O2 Cu2 N2 N1 131.3(4) . .
N2 Cu2 N2 N1 -96.5(10) 4_565 .
O31 Cu2 N2 N1 -33.5(4) . .
F1 Cu2 N2 N1 39.0(4) . .
Cu4 Cu2 N2 N1 92.4(4) . .
N1 N2 C3 C4 -0.3(7) . .
Cu2 N2 C3 C4 -179.5(5) . .
N1 N2 C3 C6 178.8(6) . .
Cu2 N2 C3 C6 -0.4(10) . .
N2 C3 C4 C5 1.0(8) . .
C6 C3 C4 C5 -178.1(7) . .
N2 N1 C5 C4 1.1(7) . .
Cu1 N1 C5 C4 179.2(5) . .
N2 N1 C5 C7 -178.5(6) . .
Cu1 N1 C5 C7 -0.4(11) . .
C3 C4 C5 N1 -1.3(8) . .
C3 C4 C5 C7 178.3(7) . .
N22 Cu3 N11 C15 -27.9(7) . .
O34 Cu3 N11 C15 134.3(8) . .
O32 Cu3 N11 C15 153.7(7) . .
F1 Cu3 N11 C15 -132.5(6) . .
Cu3 Cu3 N11 C15 -179.8(6) 4_565 .
N22 Cu3 N11 N12 152.7(4) . .
O34 Cu3 N11 N12 -45.2(9) . .
O32 Cu3 N11 N12 -25.7(4) . .
F1 Cu3 N11 N12 48.0(4) . .
Cu3 Cu3 N11 N12 0.7(5) 4_565 .
C15 N11 N12 C13 -0.3(7) . .
Cu3 N11 N12 C13 179.3(4) . .
C15 N11 N12 Cu4 171.5(4) . .
Cu3 N11 N12 Cu4 -8.8(5) . .
N12 Cu4 N12 C13 -83.6(14) 4_565 .
O2 Cu4 N12 C13 50.5(6) . .
O32 Cu4 N12 C13 -151.4(6) . .
Cu2 Cu4 N12 C13 89.0(6) . .
N12 Cu4 N12 N11 106.9(11) 4_565 .
O2 Cu4 N12 N11 -119.0(4) . .
O32 Cu4 N12 N11 39.1(4) . .
Cu2 Cu4 N12 N11 -80.5(4) . .
N11 N12 C13 C14 -0.6(8) . .
Cu4 N12 C13 C14 -170.6(5) . .
N11 N12 C13 C16 -179.4(6) . .
Cu4 N12 C13 C16 10.6(10) . .
N12 C13 C14 C15 1.3(8) . .
C16 C13 C14 C15 179.9(7) . .
N12 N11 C15 C14 1.1(7) . .
Cu3 N11 C15 C14 -178.4(5) . .
N12 N11 C15 C17 -178.1(6) . .
Cu3 N11 C15 C17 2.4(11) . .
C13 C14 C15 N11 -1.5(8) . .
C13 C14 C15 C17 177.7(7) . .
O33 Cu1 N21 C25 75.3(6) . .
N1 Cu1 N21 C25 -100.8(6) . .
O31 Cu1 N21 C25 120.2(12) . .
F1 Cu1 N21 C25 161.2(5) . .
Cu1 Cu1 N21 C25 107.8(5) 4_565 .
O33 Cu1 N21 N22 -97.7(4) . .
N1 Cu1 N21 N22 86.3(4) . .
O31 Cu1 N21 N22 -52.7(14) . .
F1 Cu1 N21 N22 -11.7(4) . .
Cu1 Cu1 N21 N22 -65.1(4) 4_565 .
C25 N21 N22 C23 -0.7(6) . .
Cu1 N21 N22 C23 173.8(4) . .
C25 N21 N22 Cu3 -172.0(4) . .
Cu1 N21 N22 Cu3 2.5(6) . .
O34 Cu3 N22 C23 -74.8(5) . .
N11 Cu3 N22 C23 100.4(5) . .
O32 Cu3 N22 C23 -91.3(17) . .
F1 Cu3 N22 C23 -161.1(5) . .
Cu3 Cu3 N22 C23 -108.1(5) 4_565 .
O34 Cu3 N22 N21 94.8(4) . .
N11 Cu3 N22 N21 -90.1(4) . .
O32 Cu3 N22 N21 78.3(17) . .
F1 Cu3 N22 N21 8.5(4) . .
Cu3 Cu3 N22 N21 61.5(5) 4_565 .
N21 N22 C23 C24 0.8(7) . .
Cu3 N22 C23 C24 171.5(4) . .
N21 N22 C23 C26 -179.0(6) . .
Cu3 N22 C23 C26 -8.4(9) . .
N22 C23 C24 C25 -0.6(7) . .
C26 C23 C24 C25 179.2(7) . .
N22 N21 C25 C24 0.3(7) . .
Cu1 N21 C25 C24 -173.2(4) . .
N22 N21 C25 C27 178.9(6) . .
Cu1 N21 C25 C27 5.3(9) . .
C23 C24 C25 N21 0.2(7) . .
C23 C24 C25 C27 -178.2(7) . .
O2 Cu2 O31 C31 180.000(3) . .
N2 Cu2 O31 C31 -82.22(14) . .
N2 Cu2 O31 C31 82.22(14) 4_565 .
F1 Cu2 O31 C31 180.000(2) . .
Cu4 Cu2 O31 C31 180.000(2) . .
O2 Cu2 O31 Cu1 46.82(13) . 4_565
N2 Cu2 O31 Cu1 144.6(2) . 4_565
N2 Cu2 O31 Cu1 -50.96(18) 4_565 4_565
F1 Cu2 O31 Cu1 46.82(13) . 4_565
Cu4 Cu2 O31 Cu1 46.82(13) . 4_565
O2 Cu2 O31 Cu1 -46.82(13) . .
N2 Cu2 O31 Cu1 50.96(18) . .
N2 Cu2 O31 Cu1 -144.6(2) 4_565 .
F1 Cu2 O31 Cu1 -46.82(13) . .
Cu4 Cu2 O31 Cu1 -46.82(13) . .
O33 Cu1 O31 C31 -93.7(5) . .
N21 Cu1 O31 C31 -139.9(11) . .
N1 Cu1 O31 C31 80.3(4) . .
F1 Cu1 O31 C31 177.4(5) . .
Cu1 Cu1 O31 C31 -125.6(5) 4_565 .
O33 Cu1 O31 Cu2 134.5(2) . .
N21 Cu1 O31 Cu2 88.3(12) . .
N1 Cu1 O31 Cu2 -51.46(19) . .
F1 Cu1 O31 Cu2 45.60(14) . .
Cu1 Cu1 O31 Cu2 102.6(2) 4_565 .
O33 Cu1 O31 Cu1 31.9(2) . 4_565
N21 Cu1 O31 Cu1 -14.3(13) . 4_565
N1 Cu1 O31 Cu1 -154.0(2) . 4_565
F1 Cu1 O31 Cu1 -56.97(15) . 4_565
N12 Cu4 O32 C32 83.08(15) . .
N12 Cu4 O32 C32 -83.08(15) 4_565 .
O2 Cu4 O32 C32 180.000(5) . .
Cu2 Cu4 O32 C32 180.000(4) . .
N12 Cu4 O32 Cu3 -51.00(19) . .
N12 Cu4 O32 Cu3 142.8(2) 4_565 .
O2 Cu4 O32 Cu3 45.92(13) . .
Cu2 Cu4 O32 Cu3 45.92(13) . .
N12 Cu4 O32 Cu3 -142.8(2) . 4_565
N12 Cu4 O32 Cu3 51.00(19) 4_565 4_565
O2 Cu4 O32 Cu3 -45.92(13) . 4_565
Cu2 Cu4 O32 Cu3 -45.92(13) . 4_565
N22 Cu3 O32 C32 104.4(15) . .
O34 Cu3 O32 C32 87.5(5) . .
N11 Cu3 O32 C32 -87.1(5) . .
F1 Cu3 O32 C32 176.1(5) . .
Cu3 Cu3 O32 C32 123.3(5) 4_565 .
N22 Cu3 O32 Cu4 -120.6(15) . .
O34 Cu3 O32 Cu4 -137.5(2) . .
N11 Cu3 O32 Cu4 47.86(19) . .
F1 Cu3 O32 Cu4 -48.89(15) . .
Cu3 Cu3 O32 Cu4 -101.7(2) 4_565 .
N22 Cu3 O32 Cu3 -18.9(17) . 4_565
O34 Cu3 O32 Cu3 -35.8(2) . 4_565
N11 Cu3 O32 Cu3 149.6(2) . 4_565
F1 Cu3 O32 Cu3 52.84(16) . 4_565
N21 Cu1 O33 C33 -26.7(9) . .
N1 Cu1 O33 C33 140.6(9) . .
O31 Cu1 O33 C33 160.2(9) . .
F1 Cu1 O33 C33 -128.0(9) . .
Cu1 Cu1 O33 C33 -166.0(10) 4_565 .
N21 Cu1 O33 Cu1 139.3(2) . 4_565
N1 Cu1 O33 Cu1 -53.4(8) . 4_565
O31 Cu1 O33 Cu1 -33.9(2) . 4_565
F1 Cu1 O33 Cu1 38.0(2) . 4_565
N22 Cu3 O34 C34 -4.5(5) . .
N11 Cu3 O34 C34 -166.8(7) . .
O32 Cu3 O34 C34 173.2(5) . .
F1 Cu3 O34 C34 98.4(5) . .
Cu3 Cu3 O34 C34 136.3(6) 4_565 .
N22 Cu3 O34 Cu3 -140.8(2) . 4_565
N11 Cu3 O34 Cu3 56.9(8) . 4_565
O32 Cu3 O34 Cu3 36.9(2) . 4_565
F1 Cu3 O34 Cu3 -37.82(19) . 4_565
