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#$Date: 2024-01-06 08:48:44 +0200 (Sat, 06 Jan 2024) $
#$Revision: 288718 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/03/1570380.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_1570380
loop_
_publ_author_name
'Jin, Xiaodong'
'Lin, Yongjie'
'Davies, Robert P.'
_publ_section_title
;
 On the mechanism of benzimidazole synthesis via copper-catalysed
 intramolecular N-arylation
;
_journal_issue                   24
_journal_name_full               'Catalysis Science & Technology'
_journal_page_first              7181
_journal_page_last               7189
_journal_paper_doi               10.1039/D3CY00767G
_journal_volume                  13
_journal_year                    2023
_chemical_formula_moiety         'C36 H40 Cu4 F4 N8'
_chemical_formula_sum            'C36 H40 Cu4 F4 N8'
_chemical_formula_weight         914.92
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-05-16 deposited with the CCDC.	2023-11-22 downloaded from the CCDC.
;
_cell_angle_alpha                116.031(5)
_cell_angle_beta                 98.314(4)
_cell_angle_gamma                100.323(4)
_cell_formula_units_Z            2
_cell_length_a                   9.6197(5)
_cell_length_b                   14.6022(6)
_cell_length_c                   15.2132(8)
_cell_measurement_reflns_used    4014
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.1450
_cell_measurement_theta_min      2.8640
_cell_volume                     1827.89(19)
_computing_cell_refinement       'CrysAlisPro, Rigaku OD'
_computing_data_collection       'CrysAlisPro, Rigaku OD'
_computing_data_reduction        'CrysAlisPro, Rigaku OD'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2017)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0382
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.792
_diffrn_measurement_device_type  'Agilent Xcalibur 3 E'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_unetI/netI     0.0853
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.792
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12266
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.792
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.232
_diffrn_reflns_theta_min         2.711
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.355
_exptl_absorpt_correction_T_max  0.729
_exptl_absorpt_correction_T_min  0.648
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_description       blocks
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.298
_exptl_crystal_size_mid          0.205
_exptl_crystal_size_min          0.165
_refine_diff_density_max         0.505
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.858
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         12266
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      0.857
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0341
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0380P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0771
_refine_ls_wR_factor_ref         0.0803
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7363
_reflns_number_total             12266
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cy00767g2.cif
_cod_data_source_block           1d
_cod_depositor_comments
'Adding full bibliography for 1570378--1570383.cif.'
_cod_original_cell_volume        1827.90(17)
_cod_database_code               1570380
_shelx_shelxl_version_number     2018/3
_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. 
;
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.19318(6) 0.41076(4) 0.06745(4) 0.02942(15) Uani 1 1 d . . . . .
Cu2 Cu 0.39315(6) 0.49869(4) 0.24468(4) 0.02508(14) Uani 1 1 d . . . . .
Cu3 Cu 0.26639(6) 0.57674(4) 0.39739(4) 0.02763(15) Uani 1 1 d . . . . .
Cu4 Cu 0.08787(6) 0.50979(4) 0.22017(4) 0.03118(15) Uani 1 1 d . . . . .
N1 N 0.3088(4) 0.5167(3) 0.0505(2) 0.0339(10) Uani 1 1 d . . . . .
C2 C 0.4217(5) 0.5944(3) 0.1171(3) 0.0289(11) Uani 1 1 d . . . . .
N3 N 0.4672(4) 0.6034(2) 0.2090(2) 0.0257(9) Uani 1 1 d . . . . .
C4 C 0.2628(5) 0.5090(4) -0.0498(3) 0.0493(15) Uani 1 1 d . . . . .
H4A H 0.220599 0.567343 -0.043169 0.074 Uiso 1 1 calc R U . . .
H4B H 0.189612 0.441270 -0.094924 0.074 Uiso 1 1 calc R U . . .
H4C H 0.347632 0.513378 -0.078008 0.074 Uiso 1 1 calc R U . . .
C5 C 0.5065(5) 0.6693(3) 0.0871(3) 0.0393(13) Uani 1 1 d . . . . .
H5A H 0.451923 0.719726 0.086508 0.059 Uiso 1 1 calc R U . . .
H5B H 0.520603 0.628710 0.019578 0.059 Uiso 1 1 calc R U . . .
H5C H 0.601815 0.708024 0.135922 0.059 Uiso 1 1 calc R U . . .
C6 C 0.5837(5) 0.6895(3) 0.2832(3) 0.0279(11) Uani 1 1 d . . . . .
C7 C 0.5823(5) 0.7950(3) 0.3171(3) 0.0354(12) Uani 1 1 d D . . . .
H7A H 0.500359 0.809470 0.288116 0.042 Uiso 0.159(6) 1 calc R U P A 2
F7 F 0.4672(4) 0.8161(2) 0.2753(2) 0.0511(12) Uani 0.841(6) 1 d D U P A 1
C8 C 0.6950(6) 0.8789(4) 0.3909(4) 0.0468(14) Uani 1 1 d . . . . .
H8A H 0.691617 0.949545 0.409954 0.056 Uiso 1 1 calc R U . . .
C9 C 0.8110(6) 0.8600(4) 0.4362(4) 0.0518(15) Uani 1 1 d . . . . .
H9A H 0.887680 0.917510 0.488363 0.062 Uiso 1 1 calc R U . . .
C10 C 0.8172(5) 0.7567(4) 0.4061(4) 0.0531(15) Uani 1 1 d . . . . .
H10A H 0.898599 0.742921 0.436611 0.064 Uiso 1 1 calc R U . . .
C11 C 0.7045(5) 0.6744(4) 0.3316(3) 0.0408(13) Uani 1 1 d D . . . .
H11A H 0.709375 0.604001 0.312374 0.049 Uiso 0.841(6) 1 calc R U P A 1
F11' F 0.7252(17) 0.5795(11) 0.2951(11) 0.040(5) Uiso 0.159(6) 1 d D U P A 2
N21 N 0.3022(4) 0.4656(3) 0.4193(2) 0.0281(9) Uani 1 1 d . . . . .
C22 C 0.3530(5) 0.3894(3) 0.3617(3) 0.0263(11) Uani 1 1 d . . . . .
N23 N 0.3864(4) 0.3871(2) 0.2777(2) 0.0237(8) Uani 1 1 d . . . . .
C24 C 0.2674(5) 0.4688(3) 0.5118(3) 0.0371(12) Uani 1 1 d . . . . .
H24A H 0.186861 0.406822 0.493267 0.056 Uiso 1 1 calc R U . . .
H24B H 0.238631 0.533534 0.549035 0.056 Uiso 1 1 calc R U . . .
H24C H 0.353557 0.468141 0.554370 0.056 Uiso 1 1 calc R U . . .
C25 C 0.3845(5) 0.3082(3) 0.3926(3) 0.0368(12) Uani 1 1 d . . . . .
H25A H 0.441560 0.344466 0.463131 0.055 Uiso 1 1 calc R U . . .
H25B H 0.440070 0.266390 0.349083 0.055 Uiso 1 1 calc R U . . .
H25C H 0.292234 0.261107 0.385486 0.055 Uiso 1 1 calc R U . . .
C26 C 0.4258(5) 0.3021(3) 0.2067(3) 0.0248(10) Uani 1 1 d . . . . .
C27 C 0.3423(5) 0.1971(3) 0.1594(3) 0.0334(11) Uani 1 1 d D . . . .
H27A H 0.257558 0.180522 0.180687 0.040 Uiso 0.444(5) 1 calc R U P B 2
F27 F 0.2285(5) 0.1731(3) 0.1906(3) 0.0422(16) Uani 0.556(5) 1 d D U P B 1
C28 C 0.3761(5) 0.1167(3) 0.0836(3) 0.0396(12) Uani 1 1 d . . . . .
H28A H 0.316554 0.046011 0.054116 0.047 Uiso 1 1 calc R U . . .
C29 C 0.4963(6) 0.1389(4) 0.0507(3) 0.0426(13) Uani 1 1 d . . . . .
H29A H 0.520691 0.083730 -0.002062 0.051 Uiso 1 1 calc R U . . .
C30 C 0.5815(5) 0.2413(4) 0.0943(3) 0.0398(13) Uani 1 1 d . . . . .
H30A H 0.664684 0.257690 0.071423 0.048 Uiso 1 1 calc R U . . .
C31 C 0.5462(5) 0.3191(3) 0.1703(3) 0.0314(11) Uani 1 1 d D . . . .
H31A H 0.607624 0.389303 0.200168 0.038 Uiso 0.556(5) 1 calc R U P B 1
F31' F 0.6358(6) 0.4135(4) 0.2151(4) 0.044(2) Uiso 0.444(5) 1 d D U P B 2
N41 N 0.1333(4) 0.6522(3) 0.2490(3) 0.0300(9) Uani 1 1 d . . . . .
C42 C 0.1882(5) 0.7292(3) 0.3417(3) 0.0289(11) Uani 1 1 d . . . . .
N43 N 0.2388(4) 0.7071(2) 0.4148(2) 0.0284(9) Uani 1 1 d . . . . .
C44 C 0.0944(5) 0.6780(3) 0.1671(3) 0.0427(13) Uani 1 1 d . . . . .
H44A H 0.011683 0.708904 0.175596 0.064 Uiso 1 1 calc R U . . .
H44B H 0.067332 0.613308 0.101831 0.064 Uiso 1 1 calc R U . . .
H44C H 0.178204 0.729003 0.169361 0.064 Uiso 1 1 calc R U . . .
C45 C 0.1902(5) 0.8420(3) 0.3680(3) 0.0410(13) Uani 1 1 d . . . . .
H45A H 0.275675 0.874353 0.353026 0.061 Uiso 1 1 calc R U . . .
H45B H 0.194994 0.882431 0.440030 0.061 Uiso 1 1 calc R U . . .
H45C H 0.101094 0.842331 0.327795 0.061 Uiso 1 1 calc R U . . .
C46 C 0.3050(5) 0.7880(3) 0.5146(3) 0.0266(10) Uani 1 1 d . . . . .
C47 C 0.2406(5) 0.7949(3) 0.5924(3) 0.0388(12) Uani 1 1 d . . . . .
F47 F 0.1066(3) 0.7272(2) 0.5678(2) 0.0685(9) Uani 1 1 d . . . . .
C48 C 0.3065(6) 0.8661(4) 0.6924(3) 0.0491(14) Uani 1 1 d . . . . .
H48A H 0.260191 0.866761 0.743678 0.059 Uiso 1 1 calc R U . . .
C49 C 0.4403(6) 0.9365(3) 0.7175(4) 0.0467(14) Uani 1 1 d . . . . .
H49A H 0.486704 0.986825 0.786068 0.056 Uiso 1 1 calc R U . . .
C50 C 0.5053(5) 0.9328(3) 0.6424(4) 0.0433(13) Uani 1 1 d . . . . .
H50A H 0.597108 0.981480 0.658781 0.052 Uiso 1 1 calc R U . . .
C51 C 0.4394(5) 0.8597(3) 0.5437(3) 0.0362(12) Uani 1 1 d . . . . .
H51A H 0.487952 0.858143 0.493179 0.043 Uiso 1 1 calc R U . . .
N61 N 0.0044(4) 0.3736(3) 0.2011(3) 0.0308(9) Uani 1 1 d . . . . .
C62 C 0.0059(5) 0.2849(3) 0.1260(3) 0.0285(11) Uani 1 1 d . . . . .
N63 N 0.0688(4) 0.2868(2) 0.0532(2) 0.0263(9) Uani 1 1 d . . . . .
C64 C -0.0539(5) 0.3733(4) 0.2864(3) 0.0468(14) Uani 1 1 d . . . . .
H64A H -0.154278 0.327619 0.260089 0.070 Uiso 1 1 calc R U . . .
H64B H -0.052912 0.445589 0.333658 0.070 Uiso 1 1 calc R U . . .
H64C H 0.007066 0.346387 0.321535 0.070 Uiso 1 1 calc R U . . .
C65 C -0.0582(5) 0.1801(3) 0.1228(3) 0.0341(12) Uani 1 1 d . . . . .
H65A H -0.019806 0.184362 0.188153 0.051 Uiso 1 1 calc R U . . .
H65B H -0.031175 0.123278 0.069490 0.051 Uiso 1 1 calc R U . . .
H65C H -0.164784 0.165038 0.108579 0.051 Uiso 1 1 calc R U . . .
C66 C 0.0518(5) 0.1948(3) -0.0377(3) 0.0261(11) Uani 1 1 d . . . . .
C67 C -0.0835(5) 0.1244(3) -0.0994(3) 0.0309(11) Uani 1 1 d . . . . .
F67 F -0.2080(3) 0.14282(19) -0.07028(19) 0.0444(7) Uani 1 1 d . . . . .
C68 C -0.1001(6) 0.0382(3) -0.1907(3) 0.0406(13) Uani 1 1 d . . . . .
H68A H -0.194036 -0.008765 -0.229310 0.049 Uiso 1 1 calc R U . . .
C69 C 0.0214(6) 0.0209(3) -0.2255(3) 0.0455(14) Uani 1 1 d . . . . .
H69A H 0.012505 -0.038460 -0.288772 0.055 Uiso 1 1 calc R U . . .
C70 C 0.1577(6) 0.0906(4) -0.1678(4) 0.0434(13) Uani 1 1 d . . . . .
H70A H 0.242024 0.079827 -0.192238 0.052 Uiso 1 1 calc R U . . .
C71 C 0.1703(5) 0.1745(3) -0.0760(3) 0.0311(11) Uani 1 1 d . . . . .
H71A H 0.264588 0.220610 -0.037109 0.037 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'
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'
N N 0.0061 0.0033 '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
_geom_angle_publ_flag
N1 Cu1 N63 167.33(15) . . ?
N1 Cu1 Cu4 105.72(11) . . ?
N63 Cu1 Cu4 85.02(11) . . ?
N1 Cu1 Cu2 83.20(10) . . ?
N63 Cu1 Cu2 107.48(10) . . ?
Cu4 Cu1 Cu2 67.82(2) . . ?
N3 Cu2 N23 159.43(15) . . ?
N3 Cu2 Cu3 111.04(10) . . ?
N23 Cu2 Cu3 83.61(10) . . ?
N3 Cu2 Cu1 84.89(10) . . ?
N23 Cu2 Cu1 104.15(10) . . ?
Cu3 Cu2 Cu1 109.85(3) . . ?
N3 Cu2 Cu4 97.83(11) . . ?
N23 Cu2 Cu4 102.48(10) . . ?
Cu3 Cu2 Cu4 55.483(19) . . ?
Cu1 Cu2 Cu4 54.798(19) . . ?
N21 Cu3 N43 163.97(15) . . ?
N21 Cu3 Cu4 112.72(10) . . ?
N43 Cu3 Cu4 81.27(10) . . ?
N21 Cu3 Cu2 84.39(11) . . ?
N43 Cu3 Cu2 109.05(10) . . ?
Cu4 Cu3 Cu2 67.47(2) . . ?
N41 Cu4 N61 167.04(16) . . ?
N41 Cu4 Cu1 106.23(11) . . ?
N61 Cu4 Cu1 84.73(11) . . ?
N41 Cu4 Cu3 86.28(11) . . ?
N61 Cu4 Cu3 95.68(10) . . ?
Cu1 Cu4 Cu3 113.97(3) . . ?
N41 Cu4 Cu2 95.09(11) . . ?
N61 Cu4 Cu2 96.72(11) . . ?
Cu1 Cu4 Cu2 57.38(2) . . ?
Cu3 Cu4 Cu2 57.045(19) . . ?
C2 N1 C4 118.6(3) . . ?
C2 N1 Cu1 127.4(3) . . ?
C4 N1 Cu1 114.0(3) . . ?
N1 C2 N3 120.2(3) . . ?
N1 C2 C5 119.5(4) . . ?
N3 C2 C5 120.2(4) . . ?
C2 N3 C6 120.9(3) . . ?
C2 N3 Cu2 123.4(3) . . ?
C6 N3 Cu2 115.5(2) . . ?
C11 C6 C7 115.3(4) . . ?
C11 C6 N3 121.8(4) . . ?
C7 C6 N3 122.8(4) . . ?
F7 C7 C8 118.4(4) . . ?
F7 C7 C6 118.9(4) . . ?
C8 C7 C6 122.7(5) . . ?
C9 C8 C7 119.7(5) . . ?
C8 C9 C10 119.9(5) . . ?
C11 C10 C9 119.3(5) . . ?
F11' C11 C10 116.9(8) . . ?
F11' C11 C6 119.2(8) . . ?
C10 C11 C6 123.0(5) . . ?
C22 N21 C24 119.7(3) . . ?
C22 N21 Cu3 126.4(3) . . ?
C24 N21 Cu3 113.9(3) . . ?
N21 C22 N23 119.8(3) . . ?
N21 C22 C25 120.3(4) . . ?
N23 C22 C25 119.8(4) . . ?
C22 N23 C26 122.9(3) . . ?
C22 N23 Cu2 124.6(3) . . ?
C26 N23 Cu2 112.5(2) . . ?
C31 C26 C27 114.5(4) . . ?
C31 C26 N23 121.0(4) . . ?
C27 C26 N23 124.2(4) . . ?
F27 C27 C28 118.0(4) . . ?
F27 C27 C26 118.7(4) . . ?
C28 C27 C26 123.2(4) . . ?
C29 C28 C27 119.5(4) . . ?
C28 C29 C30 119.6(4) . . ?
C31 C30 C29 119.5(4) . . ?
F31' C31 C30 117.7(5) . . ?
F31' C31 C26 118.4(5) . . ?
C30 C31 C26 123.8(4) . . ?
C42 N41 C44 119.3(3) . . ?
C42 N41 Cu4 121.2(3) . . ?
C44 N41 Cu4 119.3(3) . . ?
N41 C42 N43 119.5(4) . . ?
N41 C42 C45 120.8(4) . . ?
N43 C42 C45 119.6(4) . . ?
C42 N43 C46 121.3(3) . . ?
C42 N43 Cu3 126.6(3) . . ?
C46 N43 Cu3 111.0(2) . . ?
C51 C46 C47 115.5(4) . . ?
C51 C46 N43 124.0(4) . . ?
C47 C46 N43 120.4(4) . . ?
F47 C47 C48 119.2(4) . . ?
F47 C47 C46 118.0(4) . . ?
C48 C47 C46 122.9(4) . . ?
C47 C48 C49 119.4(4) . . ?
C50 C49 C48 119.0(4) . . ?
C49 C50 C51 120.5(4) . . ?
C50 C51 C46 122.6(4) . . ?
C62 N61 C64 120.2(3) . . ?
C62 N61 Cu4 125.5(3) . . ?
C64 N61 Cu4 114.1(3) . . ?
N61 C62 N63 119.6(3) . . ?
N61 C62 C65 120.1(4) . . ?
N63 C62 C65 120.2(4) . . ?
C62 N63 C66 122.0(3) . . ?
C62 N63 Cu1 123.0(3) . . ?
C66 N63 Cu1 114.9(2) . . ?
C71 C66 C67 115.6(4) . . ?
C71 C66 N63 120.3(4) . . ?
C67 C66 N63 123.7(4) . . ?
F67 C67 C68 117.0(4) . . ?
F67 C67 C66 119.5(4) . . ?
C68 C67 C66 123.5(5) . . ?
C67 C68 C69 118.7(5) . . ?
C68 C69 C70 119.7(5) . . ?
C71 C70 C69 119.9(5) . . ?
C70 C71 C66 122.5(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 1.875(3) . ?
Cu1 N63 1.886(3) . ?
Cu1 Cu4 2.6023(8) . ?
Cu1 Cu2 2.6824(7) . ?
Cu2 N3 1.895(3) . ?
Cu2 N23 1.898(3) . ?
Cu2 Cu3 2.6789(7) . ?
Cu2 Cu4 2.9490(8) . ?
Cu3 N21 1.872(3) . ?
Cu3 N43 1.877(3) . ?
Cu3 Cu4 2.6306(7) . ?
Cu4 N41 1.878(3) . ?
Cu4 N61 1.881(3) . ?
N1 C2 1.313(5) . ?
N1 C4 1.475(5) . ?
C2 N3 1.343(5) . ?
C2 C5 1.515(5) . ?
N3 C6 1.413(5) . ?
C6 C11 1.388(6) . ?
C6 C7 1.396(6) . ?
C7 F7 1.348(5) . ?
C7 C8 1.379(6) . ?
C8 C9 1.361(7) . ?
C9 C10 1.387(7) . ?
C10 C11 1.373(6) . ?
C11 F11' 1.314(13) . ?
N21 C22 1.307(5) . ?
N21 C24 1.476(4) . ?
C22 N23 1.349(5) . ?
C22 C25 1.516(5) . ?
N23 C26 1.400(5) . ?
C26 C31 1.383(6) . ?
C26 C27 1.391(5) . ?
C27 F27 1.306(5) . ?
C27 C28 1.368(6) . ?
C28 C29 1.367(6) . ?
C29 C30 1.372(6) . ?
C30 C31 1.358(6) . ?
C31 F31' 1.298(6) . ?
N41 C42 1.309(5) . ?
N41 C44 1.469(4) . ?
C42 N43 1.338(5) . ?
C42 C45 1.511(5) . ?
N43 C46 1.408(5) . ?
C46 C51 1.381(6) . ?
C46 C47 1.387(6) . ?
C47 F47 1.362(5) . ?
C47 C48 1.376(6) . ?
C48 C49 1.378(6) . ?
C49 C50 1.366(6) . ?
C50 C51 1.368(6) . ?
N61 C62 1.302(5) . ?
N61 C64 1.487(5) . ?
C62 N63 1.345(5) . ?
C62 C65 1.521(5) . ?
N63 C66 1.403(5) . ?
C66 C71 1.375(6) . ?
C66 C67 1.397(6) . ?
C67 F67 1.366(5) . ?
C67 C68 1.367(6) . ?
C68 C69 1.370(6) . ?
C69 C70 1.389(6) . ?
C70 C71 1.365(6) . ?
