#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:48:09 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179078 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/40/4304004.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_4304004
loop_
_publ_author_name
'Blanca R. Manzano'
'Félix A. Jalón'
'Isabel M. Ortiz'
'M. Laura Soriano'
'Felipe Gómez de la Torre'
'José Elguero'
'Miguel A. Maestro'
'Kurt Mereiter'
'Tim D. W. Claridge'
_publ_contact_author_address
;
 Blanca R. Manzano
 Departamento de Quimica Inorganica, Organica y Bioquimica,
 Facultad de Quimicas, Universidad de Castilla-La Mancha,
 Avda Camilo Jose Cela 10, E-13071 Ciudad Real, Spain
;
_publ_contact_author_email       Blanca.Manzano@uclm.es
_publ_contact_author_fax         +34-926/295318
_publ_contact_author_name        'Blanca R. Manzano'
_publ_contact_author_phone       +34-926/295300
_publ_section_title
;
Self-assembly of Ligands Designed for the Building of a New Type of [2 x
2] Metallic Grid. Anion Encapsulation and Diffusion NMR Spectroscopy
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              413
_journal_page_last               428
_journal_paper_doi               10.1021/ic701117a
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C40 H32 Cu4 N24, 4(B F4)'
_chemical_formula_sum            'C40 H32 B4 Cu4 F16 N24'
_chemical_formula_weight         1450.30
_chemical_name_common            'complex 3 (I-57 VV)'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/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                 111.977(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.745(4)
_cell_length_b                   15.835(3)
_cell_length_c                   18.561(4)
_cell_measurement_temperature    173(2)
_cell_volume                     6472(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_sigmaI/netI    0.0845
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18933
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    1.392
_exptl_absorpt_correction_T_max  0.82
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 Siemens SADABS program, multi-scan method,
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2880
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.750
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.920
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         6839
_refine_ls_number_restraints     160
_refine_ls_restrained_S_all      0.919
_refine_ls_R_factor_all          0.1172
_refine_ls_R_factor_gt           0.0602
_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)+(0.1003P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1587
_refine_ls_wR_factor_ref         0.1768
_reflns_number_gt                3426
_reflns_number_total             6839
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701117a-file004_3.cif
_cod_data_source_block           complex3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4304004
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.14292(2) 0.30970(4) 0.28389(4) 0.0465(2) Uani 1 1 d U . .
Cu2 Cu 0.36324(3) 0.30729(4) 0.18622(4) 0.0556(2) Uani 1 1 d U . .
N1 N 0.16945(17) 0.2390(3) 0.3784(2) 0.0506(10) Uani 1 1 d U . .
N2 N 0.22578(17) 0.2038(3) 0.3941(2) 0.0503(11) Uani 1 1 d U . .
N3 N 0.22970(16) 0.2818(2) 0.2914(2) 0.0412(9) Uani 1 1 d U . .
N4 N 0.31419(17) 0.2809(2) 0.2540(2) 0.0454(10) Uani 1 1 d U . .
N5 N 0.40184(17) 0.2073(3) 0.3219(3) 0.0557(12) Uani 1 1 d U . .
N6 N 0.42530(17) 0.2432(3) 0.2714(2) 0.0517(11) Uani 1 1 d U . .
N7 N 0.07244(17) 0.2786(2) 0.1846(2) 0.0441(9) Uani 1 1 d U . .
N8 N 0.03850(15) 0.3477(2) 0.1522(2) 0.0369(9) Uani 1 1 d U . .
N9 N 0.10713(15) 0.4250(2) 0.2504(2) 0.0346(8) Uani 1 1 d U . .
N10 N 0.34001(18) 0.2781(3) 0.0720(3) 0.0594(12) Uani 1 1 d U . .
N11 N 0.34004(18) 0.3486(3) 0.0294(2) 0.0571(12) Uani 1 1 d U . .
N12 N 0.35969(18) 0.4250(2) 0.1413(2) 0.0461(10) Uani 1 1 d U . .
C1 C 0.1499(2) 0.2057(3) 0.4305(3) 0.0585(15) Uani 1 1 d U . .
H1 H 0.1125 0.2195 0.4350 0.070 Uiso 1 1 calc R . .
C2 C 0.1918(3) 0.1478(4) 0.4777(3) 0.0706(17) Uani 1 1 d U . .
H2 H 0.1881 0.1149 0.5185 0.085 Uiso 1 1 calc R . .
C3 C 0.2391(3) 0.1482(4) 0.4533(3) 0.0676(17) Uani 1 1 d U . .
H3 H 0.2751 0.1153 0.4741 0.081 Uiso 1 1 calc R . .
C4 C 0.2583(2) 0.2283(3) 0.3491(3) 0.0453(12) Uani 1 1 d U . .
C5 C 0.3169(2) 0.2013(3) 0.3646(3) 0.0553(14) Uani 1 1 d U . .
H5 H 0.3381 0.1655 0.4073 0.066 Uiso 1 1 calc R . .
C6 C 0.3426(2) 0.2299(3) 0.3141(3) 0.0489(12) Uani 1 1 d U . .
C7 C 0.25906(19) 0.3070(3) 0.2471(3) 0.0416(11) Uani 1 1 d U . .
H7 H 0.2393 0.3467 0.2074 0.050 Uiso 1 1 calc R . .
C8 C 0.4425(2) 0.1542(4) 0.3746(4) 0.0750(18) Uani 1 1 d U . .
H8 H 0.4368 0.1219 0.4145 0.090 Uiso 1 1 calc R . .
C9 C 0.4935(2) 0.1590(4) 0.3560(4) 0.083(2) Uani 1 1 d U . .
H9 H 0.5308 0.1304 0.3818 0.100 Uiso 1 1 calc R . .
C10 C 0.4809(2) 0.2123(4) 0.2937(4) 0.0647(16) Uani 1 1 d U . .
H10 H 0.5087 0.2254 0.2695 0.078 Uiso 1 1 calc R . .
C11 C 0.0429(2) 0.2132(3) 0.1425(3) 0.0545(14) Uani 1 1 d U . .
H11 H 0.0558 0.1561 0.1518 0.065 Uiso 1 1 calc R . .
C12 C -0.0102(2) 0.2405(3) 0.0824(3) 0.0563(14) Uani 1 1 d U . .
H12 H -0.0389 0.2062 0.0440 0.068 Uiso 1 1 calc R . .
C13 C -0.0127(2) 0.3256(3) 0.0898(3) 0.0478(12) Uani 1 1 d U . .
H13 H -0.0437 0.3625 0.0582 0.057 Uiso 1 1 calc R . .
C14 C 0.05893(17) 0.4271(3) 0.1840(2) 0.0323(10) Uani 1 1 d U . .
C15 C 0.0314(3) 0.5000 0.1478(4) 0.0367(15) Uani 1 2 d SU . .
H15 H -0.0039 0.5000 0.1014 0.044 Uiso 1 2 calc SR . .
C16 C 0.1301(3) 0.5000 0.2807(4) 0.0367(15) Uani 1 2 d SU . .
H16 H 0.1652 0.5000 0.3271 0.044 Uiso 1 2 calc SR . .
C17 C 0.3331(3) 0.2142(4) 0.0233(4) 0.083(2) Uani 1 1 d U . .
H17 H 0.3303 0.1564 0.0355 0.099 Uiso 1 1 calc R . .
C18 C 0.3306(3) 0.2443(5) -0.0492(4) 0.109(3) Uani 1 1 d U . .
H18 H 0.3269 0.2107 -0.0931 0.131 Uiso 1 1 calc R . .
C19 C 0.3342(3) 0.3285(5) -0.0454(3) 0.086(2) Uani 1 1 d U . .
H19 H 0.3331 0.3664 -0.0855 0.103 Uiso 1 1 calc R . .
C20 C 0.3466(2) 0.4277(3) 0.0645(3) 0.0461(12) Uani 1 1 d U . .
C21 C 0.3401(3) 0.5000 0.0218(4) 0.0488(17) Uani 1 2 d SU . .
H21 H 0.3319 0.5000 -0.0323 0.059 Uiso 1 2 calc SR . .
C22 C 0.3654(3) 0.5000 0.1766(4) 0.0504(18) Uani 1 2 d SU . .
H22 H 0.3741 0.5000 0.2309 0.061 Uiso 1 2 calc SR . .
B1 B 0.3166(8) 0.5000 0.3510(8) 0.098(4) Uani 1 2 d SU . .
F1 F 0.3467(3) 0.4279(3) 0.3671(3) 0.159(2) Uani 1 1 d U . .
F2 F 0.2826(4) 0.5000 0.2703(4) 0.135(2) Uani 1 2 d SU . .
F3 F 0.2738(3) 0.5000 0.3856(3) 0.126(2) Uani 1 2 d SU . .
B3 B 0.1484(4) 0.5000 0.0641(5) 0.0470(19) Uani 1 2 d SU . .
F7 F 0.15117(19) 0.4309(2) 0.1088(3) 0.1045(13) Uani 1 1 d U . .
F8 F 0.1923(2) 0.5000 0.0349(3) 0.0965(17) Uani 1 2 d SU . .
F9 F 0.0931(2) 0.5000 0.0055(3) 0.133(2) Uani 1 2 d SU . .
B2 B 0.3816(5) 0.0000 0.4977(7) 0.076(4) Uani 0.50 2 d SPDU . 1
F4 F 0.3720(3) 0.0680(6) 0.5374(5) 0.083(3) Uani 0.50 1 d PDU . 1
F5 F 0.3411(4) 0.0000 0.4247(4) 0.091(3) Uani 0.50 2 d SPDU . 1
F6 F 0.4403(4) 0.0000 0.5044(6) 0.082(3) Uani 0.50 2 d SPDU . 1
B2' B 0.3850(5) 0.0000 0.5322(7) 0.076(4) Uani 0.50 2 d SPDU . 2
F4' F 0.3906(4) 0.0755(6) 0.4991(5) 0.112(4) Uani 0.50 1 d PDU . 2
F5' F 0.3293(5) 0.0000 0.5376(7) 0.118(4) Uani 0.50 2 d SPDU . 2
F6' F 0.4272(5) 0.0000 0.6060(5) 0.135(5) Uani 0.50 2 d SPDU . 2
B4 B 0.1932(7) 0.0000 0.2327(8) 0.67(6) Uiso 1 2 d SDU . .
F10 F 0.1636(4) 0.0694(6) 0.2417(6) 0.304(5) Uiso 1 1 d DU . .
F11 F 0.1941(7) 0.0000 0.1607(7) 0.353(9) Uiso 1 2 d SDU . .
F12 F 0.2509(6) 0.0000 0.2853(9) 0.374(9) Uiso 1 2 d SDU . .
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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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
_geom_angle_publ_flag
N1 Cu1 N9 138.27(16) . . ?
N1 Cu1 N7 123.29(17) . . ?
N9 Cu1 N7 80.24(15) . . ?
N1 Cu1 N3 80.80(16) . . ?
N9 Cu1 N3 120.78(14) . . ?
N7 Cu1 N3 118.19(16) . . ?
N6 Cu2 N12 134.34(17) . . ?
N6 Cu2 N10 122.95(17) . . ?
N12 Cu2 N10 80.09(18) . . ?
N6 Cu2 N4 80.21(16) . . ?
N12 Cu2 N4 119.52(15) . . ?
N10 Cu2 N4 126.72(17) . . ?
C1 N1 N2 105.2(4) . . ?
C1 N1 Cu1 142.2(4) . . ?
N2 N1 Cu1 112.3(3) . . ?
C3 N2 N1 110.5(4) . . ?
C3 N2 C4 131.2(4) . . ?
N1 N2 C4 118.3(4) . . ?
C7 N3 C4 117.5(4) . . ?
C7 N3 Cu1 129.8(3) . . ?
C4 N3 Cu1 112.7(3) . . ?
C7 N4 C6 116.0(4) . . ?
C7 N4 Cu2 129.8(3) . . ?
C6 N4 Cu2 114.2(3) . . ?
C8 N5 N6 112.4(4) . . ?
C8 N5 C6 129.7(5) . . ?
N6 N5 C6 117.9(4) . . ?
C10 N6 N5 104.2(4) . . ?
C10 N6 Cu2 142.6(4) . . ?
N5 N6 Cu2 112.5(3) . . ?
C11 N7 N8 105.8(4) . . ?
C11 N7 Cu1 142.8(4) . . ?
N8 N7 Cu1 110.9(3) . . ?
N7 N8 C13 111.1(4) . . ?
N7 N8 C14 118.9(3) . . ?
C13 N8 C14 130.0(4) . . ?
C14 N9 C16 116.0(4) . . ?
C14 N9 Cu1 115.2(3) . . ?
C16 N9 Cu1 128.1(3) . . ?
C17 N10 N11 104.8(5) . . ?
C17 N10 Cu2 143.2(5) . . ?
N11 N10 Cu2 111.0(3) . . ?
N10 N11 C19 111.8(5) . . ?
N10 N11 C20 119.2(4) . . ?
C19 N11 C20 129.0(6) . . ?
C22 N12 C20 115.6(5) . . ?
C22 N12 Cu2 129.3(4) . . ?
C20 N12 Cu2 115.0(3) . . ?
N1 C1 C2 110.9(5) . . ?
N1 C1 H1 124.5 . . ?
C2 C1 H1 124.5 . . ?
C3 C2 C1 105.7(5) . . ?
C3 C2 H2 127.1 . . ?
C1 C2 H2 127.1 . . ?
N2 C3 C2 107.6(5) . . ?
N2 C3 H3 126.2 . . ?
C2 C3 H3 126.2 . . ?
N3 C4 C5 122.3(4) . . ?
N3 C4 N2 115.5(4) . . ?
C5 C4 N2 122.1(4) . . ?
C6 C5 C4 115.2(4) . . ?
C6 C5 H5 122.4 . . ?
C4 C5 H5 122.4 . . ?
N4 C6 C5 123.7(4) . . ?
N4 C6 N5 114.4(4) . . ?
C5 C6 N5 121.9(4) . . ?
N3 C7 N4 125.1(4) . . ?
N3 C7 H7 117.5 . . ?
N4 C7 H7 117.5 . . ?
N5 C8 C9 103.7(5) . . ?
N5 C8 H8 128.2 . . ?
C9 C8 H8 128.2 . . ?
C10 C9 C8 108.0(5) . . ?
C10 C9 H9 126.0 . . ?
C8 C9 H9 126.0 . . ?
N6 C10 C9 111.7(5) . . ?
N6 C10 H10 124.1 . . ?
C9 C10 H10 124.1 . . ?
N7 C11 C12 110.3(5) . . ?
N7 C11 H11 124.8 . . ?
C12 C11 H11 124.8 . . ?
C13 C12 C11 106.6(4) . . ?
C13 C12 H12 126.7 . . ?
C11 C12 H12 126.7 . . ?
C12 C13 N8 106.2(4) . . ?
C12 C13 H13 126.9 . . ?
N8 C13 H13 126.9 . . ?
N9 C14 C15 124.2(4) . . ?
N9 C14 N8 114.2(4) . . ?
C15 C14 N8 121.5(4) . . ?
C14 C15 C14 114.4(5) 6_565 . ?
C14 C15 H15 122.8 6_565 . ?
C14 C15 H15 122.8 . . ?
N9 C16 N9 125.0(5) . 6_565 ?
N9 C16 H16 117.5 . . ?
N9 C16 H16 117.5 6_565 . ?
N10 C17 C18 110.1(7) . . ?
N10 C17 H17 124.9 . . ?
C18 C17 H17 124.9 . . ?
C19 C18 C17 108.0(6) . . ?
C19 C18 H18 126.0 . . ?
C17 C18 H18 126.0 . . ?
C18 C19 N11 105.3(7) . . ?
C18 C19 H19 127.3 . . ?
N11 C19 H19 127.3 . . ?
N12 C20 C21 125.0(5) . . ?
N12 C20 N11 114.1(5) . . ?
C21 C20 N11 120.9(4) . . ?
C20 C21 C20 113.7(6) 6_565 . ?
C20 C21 H21 123.2 6_565 . ?
C20 C21 H21 123.2 . . ?
N12 C22 N12 125.1(6) . 6_565 ?
N12 C22 H22 117.4 . . ?
N12 C22 H22 117.4 6_565 . ?
F1 B1 F1 119.7(15) 6_565 . ?
F1 B1 F3 108.8(7) 6_565 . ?
F1 B1 F3 108.8(7) . . ?
F1 B1 F2 106.7(7) 6_565 . ?
F1 B1 F2 106.7(7) . . ?
F3 B1 F2 105.3(12) . . ?
F8 B3 F9 109.9(7) . . ?
F8 B3 F7 112.2(5) . 6_565 ?
F9 B3 F7 107.6(5) . 6_565 ?
F8 B3 F7 112.2(5) . . ?
F9 B3 F7 107.6(5) . . ?
F7 B3 F7 107.1(7) 6_565 . ?
F5 B2 F6 114.9(9) . . ?
F5 B2 F4 110.1(6) . 6 ?
F6 B2 F4 108.9(6) . 6 ?
F5 B2 F4 110.1(6) . . ?
F6 B2 F4 108.9(6) . . ?
F4 B2 F4 103.5(12) 6 . ?
F6' B2' F5' 107.1(9) . . ?
F6' B2' F4' 107.0(6) . . ?
F5' B2' F4' 107.0(6) . . ?
F6' B2' F4' 107.0(6) . 6 ?
F5' B2' F4' 107.0(6) . 6 ?
F4' B2' F4' 121.2(15) . 6 ?
F11 B4 F10 109.1(7) . 6 ?
F11 B4 F10 109.1(7) . . ?
F10 B4 F10 109.2(14) 6 . ?
F11 B4 F12 109.3(10) . . ?
F10 B4 F12 110.1(7) 6 . ?
F10 B4 F12 110.1(7) . . ?
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 1.975(4) . ?
Cu1 N9 2.011(3) . ?
Cu1 N7 2.033(4) . ?
Cu1 N3 2.061(4) . ?
Cu2 N6 1.990(4) . ?
Cu2 N12 2.031(4) . ?
Cu2 N10 2.033(5) . ?
Cu2 N4 2.053(4) . ?
N1 C1 1.328(6) . ?
N1 N2 1.376(5) . ?
N2 C3 1.350(6) . ?
N2 C4 1.388(6) . ?
N3 C7 1.322(6) . ?
N3 C4 1.334(5) . ?
N4 C7 1.332(6) . ?
N4 C6 1.336(6) . ?
N5 C8 1.374(6) . ?
N5 N6 1.379(6) . ?
N5 C6 1.406(6) . ?
N6 C10 1.321(6) . ?
N7 C11 1.329(6) . ?
N7 N8 1.358(5) . ?
N8 C13 1.374(5) . ?
N8 C14 1.398(5) . ?
N9 C14 1.332(5) . ?
N9 C16 1.340(4) . ?
N10 C17 1.327(6) . ?
N10 N11 1.370(6) . ?
N11 C19 1.380(7) . ?
N11 C20 1.393(6) . ?
N12 C22 1.338(5) . ?
N12 C20 1.342(6) . ?
C1 C2 1.395(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.360(7) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.381(6) . ?
C5 C6 1.372(7) . ?
C5 H5 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.380(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.371(8) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.403(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.358(7) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.372(5) . ?
C15 C14 1.372(5) 6_565 ?
C15 H15 0.9500 . ?
C16 N9 1.340(4) 6_565 ?
C16 H16 0.9500 . ?
C17 C18 1.407(10) . ?
C17 H17 0.9500 . ?
C18 C19 1.336(9) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.367(6) . ?
C21 C20 1.367(6) 6_565 ?
C21 H21 0.9500 . ?
C22 N12 1.338(5) 6_565 ?
C22 H22 0.9500 . ?
B1 F1 1.321(9) 6_565 ?
B1 F1 1.321(9) . ?
B1 F3 1.391(15) . ?
B1 F2 1.411(14) . ?
B3 F8 1.344(9) . ?
B3 F9 1.355(9) . ?
B3 F7 1.360(6) 6_565 ?
B3 F7 1.360(6) . ?
B2 F5 1.335(9) . ?
B2 F6 1.350(9) . ?
B2 F4 1.372(7) 6 ?
B2 F4 1.372(7) . ?
B2' F6' 1.362(9) . ?
B2' F5' 1.365(9) . ?
B2' F4' 1.373(7) . ?
B2' F4' 1.373(7) 6 ?
B4 F11 1.343(10) . ?
B4 F10 1.349(7) 6 ?
B4 F10 1.349(7) . ?
B4 F12 1.352(10) . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N9 Cu1 N1 C1 56.3(7) . . . . ?
N7 Cu1 N1 C1 -59.2(7) . . . . ?
N3 Cu1 N1 C1 -177.0(7) . . . . ?
N9 Cu1 N1 N2 -132.4(3) . . . . ?
N7 Cu1 N1 N2 112.1(3) . . . . ?
N3 Cu1 N1 N2 -5.7(3) . . . . ?
C1 N1 N2 C3 1.8(6) . . . . ?
Cu1 N1 N2 C3 -172.7(4) . . . . ?
C1 N1 N2 C4 -178.8(5) . . . . ?
Cu1 N1 N2 C4 6.7(6) . . . . ?
N1 Cu1 N3 C7 -177.8(4) . . . . ?
N9 Cu1 N3 C7 -36.2(5) . . . . ?
N7 Cu1 N3 C7 59.3(5) . . . . ?
N1 Cu1 N3 C4 4.2(3) . . . . ?
N9 Cu1 N3 C4 145.8(3) . . . . ?
N7 Cu1 N3 C4 -118.7(3) . . . . ?
N6 Cu2 N4 C7 173.6(5) . . . . ?
N12 Cu2 N4 C7 37.8(5) . . . . ?
N10 Cu2 N4 C7 -62.3(5) . . . . ?
N6 Cu2 N4 C6 -6.2(4) . . . . ?
N12 Cu2 N4 C6 -142.0(3) . . . . ?
N10 Cu2 N4 C6 117.9(4) . . . . ?
C8 N5 N6 C10 -0.3(6) . . . . ?
C6 N5 N6 C10 178.5(5) . . . . ?
C8 N5 N6 Cu2 172.1(4) . . . . ?
C6 N5 N6 Cu2 -9.1(6) . . . . ?
N12 Cu2 N6 C10 -62.2(7) . . . . ?
N10 Cu2 N6 C10 48.1(7) . . . . ?
N4 Cu2 N6 C10 175.8(7) . . . . ?
N12 Cu2 N6 N5 130.0(3) . . . . ?
N10 Cu2 N6 N5 -119.7(3) . . . . ?
N4 Cu2 N6 N5 8.0(3) . . . . ?
N1 Cu1 N7 C11 -30.8(6) . . . . ?
N9 Cu1 N7 C11 -173.2(6) . . . . ?
N3 Cu1 N7 C11 67.0(6) . . . . ?
N1 Cu1 N7 N8 139.4(3) . . . . ?
N9 Cu1 N7 N8 -3.0(3) . . . . ?
N3 Cu1 N7 N8 -122.8(3) . . . . ?
C11 N7 N8 C13 0.4(5) . . . . ?
Cu1 N7 N8 C13 -173.5(3) . . . . ?
C11 N7 N8 C14 -179.3(4) . . . . ?
Cu1 N7 N8 C14 6.8(5) . . . . ?
N1 Cu1 N9 C14 -131.1(3) . . . . ?
N7 Cu1 N9 C14 -1.1(3) . . . . ?
N3 Cu1 N9 C14 116.0(3) . . . . ?
N1 Cu1 N9 C16 58.4(5) . . . . ?
N7 Cu1 N9 C16 -171.5(5) . . . . ?
N3 Cu1 N9 C16 -54.5(5) . . . . ?
N6 Cu2 N10 C17 34.0(7) . . . . ?
N12 Cu2 N10 C17 171.1(7) . . . . ?
N4 Cu2 N10 C17 -69.3(7) . . . . ?
N6 Cu2 N10 N11 -131.6(3) . . . . ?
N12 Cu2 N10 N11 5.5(3) . . . . ?
N4 Cu2 N10 N11 125.0(3) . . . . ?
C17 N10 N11 C19 -1.1(6) . . . . ?
Cu2 N10 N11 C19 170.1(4) . . . . ?
C17 N10 N11 C20 180.0(4) . . . . ?
Cu2 N10 N11 C20 -8.9(5) . . . . ?
N6 Cu2 N12 C22 -58.7(6) . . . . ?
N10 Cu2 N12 C22 174.4(5) . . . . ?
N4 Cu2 N12 C22 47.6(6) . . . . ?
N6 Cu2 N12 C20 125.3(3) . . . . ?
N10 Cu2 N12 C20 -1.7(3) . . . . ?
N4 Cu2 N12 C20 -128.5(3) . . . . ?
N2 N1 C1 C2 -1.9(6) . . . . ?
Cu1 N1 C1 C2 169.8(5) . . . . ?
N1 C1 C2 C3 1.3(7) . . . . ?
N1 N2 C3 C2 -1.1(7) . . . . ?
C4 N2 C3 C2 179.7(5) . . . . ?
C1 C2 C3 N2 -0.1(7) . . . . ?
C7 N3 C4 C5 1.9(7) . . . . ?
Cu1 N3 C4 C5 -179.8(4) . . . . ?
C7 N3 C4 N2 179.8(4) . . . . ?
Cu1 N3 C4 N2 -1.9(5) . . . . ?
C3 N2 C4 N3 176.0(5) . . . . ?
N1 N2 C4 N3 -3.2(7) . . . . ?
C3 N2 C4 C5 -6.0(9) . . . . ?
N1 N2 C4 C5 174.8(5) . . . . ?
N3 C4 C5 C6 -3.3(8) . . . . ?
N2 C4 C5 C6 178.9(5) . . . . ?
C7 N4 C6 C5 3.1(8) . . . . ?
Cu2 N4 C6 C5 -177.1(4) . . . . ?
C7 N4 C6 N5 -176.8(4) . . . . ?
Cu2 N4 C6 N5 3.1(6) . . . . ?
C4 C5 C6 N4 0.7(8) . . . . ?
C4 C5 C6 N5 -179.5(5) . . . . ?
C8 N5 C6 N4 -177.5(6) . . . . ?
N6 N5 C6 N4 4.0(7) . . . . ?
C8 N5 C6 C5 2.7(9) . . . . ?
N6 N5 C6 C5 -175.9(5) . . . . ?
C4 N3 C7 N4 2.4(7) . . . . ?
Cu1 N3 C7 N4 -175.5(3) . . . . ?
C6 N4 C7 N3 -4.8(7) . . . . ?
Cu2 N4 C7 N3 175.4(3) . . . . ?
N6 N5 C8 C9 0.8(7) . . . . ?
C6 N5 C8 C9 -177.8(6) . . . . ?
N5 C8 C9 C10 -1.0(8) . . . . ?
N5 N6 C10 C9 -0.3(7) . . . . ?
Cu2 N6 C10 C9 -168.7(5) . . . . ?
C8 C9 C10 N6 0.9(8) . . . . ?
N8 N7 C11 C12 0.3(6) . . . . ?
Cu1 N7 C11 C12 170.8(4) . . . . ?
N7 C11 C12 C13 -0.9(6) . . . . ?
C11 C12 C13 N8 1.1(6) . . . . ?
N7 N8 C13 C12 -0.9(5) . . . . ?
C14 N8 C13 C12 178.7(4) . . . . ?
C16 N9 C14 C15 -2.2(7) . . . . ?
Cu1 N9 C14 C15 -173.9(4) . . . . ?
C16 N9 C14 N8 176.6(4) . . . . ?
Cu1 N9 C14 N8 4.9(4) . . . . ?
N7 N8 C14 N9 -8.0(5) . . . . ?
C13 N8 C14 N9 172.4(4) . . . . ?
N7 N8 C14 C15 170.8(5) . . . . ?
C13 N8 C14 C15 -8.7(7) . . . . ?
N9 C14 C15 C14 2.3(8) . . . 6_565 ?
N8 C14 C15 C14 -176.4(3) . . . 6_565 ?
C14 N9 C16 N9 2.0(9) . . . 6_565 ?
Cu1 N9 C16 N9 172.4(3) . . . 6_565 ?
N11 N10 C17 C18 1.7(6) . . . . ?
Cu2 N10 C17 C18 -164.4(5) . . . . ?
N10 C17 C18 C19 -1.8(8) . . . . ?
C17 C18 C19 N11 1.0(8) . . . . ?
N10 N11 C19 C18 0.0(7) . . . . ?
C20 N11 C19 C18 178.9(5) . . . . ?
C22 N12 C20 C21 1.4(8) . . . . ?
Cu2 N12 C20 C21 178.0(4) . . . . ?
C22 N12 C20 N11 -179.1(5) . . . . ?
Cu2 N12 C20 N11 -2.5(5) . . . . ?
N10 N11 C20 N12 7.7(6) . . . . ?
C19 N11 C20 N12 -171.0(5) . . . . ?
N10 N11 C20 C21 -172.7(5) . . . . ?
C19 N11 C20 C21 8.5(8) . . . . ?
N12 C20 C21 C20 -1.8(9) . . . 6_565 ?
N11 C20 C21 C20 178.6(3) . . . 6_565 ?
C20 N12 C22 N12 -0.8(10) . . . 6_565 ?
Cu2 N12 C22 N12 -176.9(4) . . . 6_565 ?
