#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/86/2208678.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2208678
loop_
_publ_author_name
'Toscano, Rubén A.'
'Martínez-Vargas, Sergio'
'Valdés-Martínez, Jesús'
_publ_section_title
;Bis(4'-phenyl-2,2':6',2''-terpyridine-κ³N,N',N'')copper(II)
 bis(tetrafluoroborate)
;
_journal_coeditor_code           NG2014
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m846
_journal_page_last               m848
_journal_paper_doi               10.1107/S1600536806009664
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cu (C21 H15 N3)2] (B F4)2'
_chemical_formula_moiety         'C42 H30 Cu N6 2+, 2B F4 -'
_chemical_formula_sum            'C42 H30 B2 Cu F8 N6'
_chemical_formula_weight         855.88
_chemical_name_systematic
;
Bis(4'-phenyl-2,2':6',2''-terpyridine-
κ³N,N',N'')copper(II) bis(tetrafluoroborate)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 98.3540(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4054(4)
_cell_length_b                   12.8726(6)
_cell_length_c                   31.5200(10)
_cell_measurement_reflns_used    7974
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      24.69
_cell_measurement_theta_min      2.38
_cell_volume                     3775.7(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'X-SEED (Version 2.0; Barbour, 2001)'
_computing_publication_material
'SHELXTL and enCIFer (Allen et al.,  2004)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2000)'
_diffrn_ambient_temperature      294(2)
_diffrn_detector_area_resol_mean 0.661
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       ω
_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  0.0558
_diffrn_reflns_av_sigmaI/netI    0.0639
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            30307
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.71
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.659
_exptl_absorpt_correction_T_max  0.9473
_exptl_absorpt_correction_T_min  0.8485
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(SHELXTL; Sheldrick, 2000)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1740
_exptl_crystal_size_max          0.272
_exptl_crystal_size_mid          0.162
_exptl_crystal_size_min          0.098
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.464
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.876
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     624
_refine_ls_number_reflns         6637
_refine_ls_number_restraints     476
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0466
_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)+(0.0481P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.1018
_reflns_number_gt                4253
_reflns_number_total             6637
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ng2014.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2208678
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu1 0.54542(4) 0.68410(3) 0.618309(13) 0.04485(15) Uani d . 1 . .
N N1 0.4347(3) 0.5316(2) 0.60549(9) 0.0470(7) Uani d . 1 . .
C C2 0.3684(3) 0.5237(3) 0.56488(11) 0.0424(8) Uani d . 1 . .
C C3 0.2764(4) 0.4422(3) 0.55204(12) 0.0540(10) Uani d . 1 . .
H H3 0.2309 0.4379 0.5238 0.065 Uiso calc R 1 . .
C C4 0.2528(4) 0.3672(3) 0.58155(14) 0.0652(11) Uani d . 1 . .
H H4 0.1911 0.3119 0.5735 0.078 Uiso calc R 1 . .
C C5 0.3213(4) 0.3755(3) 0.62269(13) 0.0632(11) Uani d . 1 . .
H H5 0.3081 0.3255 0.6431 0.076 Uiso calc R 1 . .
C C6 0.4099(4) 0.4591(3) 0.63327(12) 0.0575(10) Uani d . 1 . .
H H6 0.4550 0.4651 0.6614 0.069 Uiso calc R 1 . .
N N7 0.4801(3) 0.6870(2) 0.55489(8) 0.0395(7) Uani d . 1 . .
C C8 0.3982(3) 0.6094(3) 0.53596(10) 0.0397(8) Uani d . 1 . .
C C9 0.3463(4) 0.6128(3) 0.49283(11) 0.0477(9) Uani d . 1 . .
H H9 0.2915 0.5578 0.4803 0.057 Uiso calc R 1 . .
C C10 0.3742(3) 0.6972(3) 0.46772(10) 0.0428(8) Uani d . 1 . .
C C11 0.4626(4) 0.7749(3) 0.48810(11) 0.0452(9) Uani d . 1 . .
H H11 0.4876 0.8315 0.4724 0.054 Uiso calc R 1 . .
C C12 0.5133(3) 0.7684(3) 0.53137(10) 0.0400(8) Uani d . 1 . .
N N13 0.6268(3) 0.8352(2) 0.59813(9) 0.0479(7) Uani d . 1 . .
C C14 0.6046(3) 0.8488(3) 0.55563(11) 0.0410(8) Uani d . 1 . .
C C15 0.6660(4) 0.9308(3) 0.53645(12) 0.0558(10) Uani d . 1 . .
H H15 0.6491 0.9393 0.5068 0.067 Uiso calc R 1 . .
C C16 0.7529(4) 1.0001(3) 0.56191(16) 0.0691(12) Uani d . 1 . .
H H16 0.7963 1.0551 0.5496 0.083 Uiso calc R 1 . .
C C17 0.7741(4) 0.9867(3) 0.60517(16) 0.0691(12) Uani d . 1 . .
H H17 0.8306 1.0330 0.6230 0.083 Uiso calc R 1 . .
C C18 0.7102(4) 0.9035(3) 0.62197(13) 0.0626(11) Uani d . 1 . .
H H18 0.7258 0.8941 0.6515 0.075 Uiso calc R 1 . .
C C19 0.3117(4) 0.7053(3) 0.42204(11) 0.0457(9) Uani d . 1 . .
C C20 0.3818(4) 0.7554(3) 0.39286(12) 0.0638(11) Uani d . 1 . .
H H20 0.4719 0.7842 0.4017 0.077 Uiso calc R 1 . .
C C21 0.3211(5) 0.7638(4) 0.35057(13) 0.0821(14) Uani d . 1 . .
H H21 0.3702 0.7982 0.3312 0.099 Uiso calc R 1 . .
C C22 0.1887(5) 0.7217(4) 0.33683(13) 0.0739(13) Uani d . 1 . .
H H22 0.1483 0.7266 0.3082 0.089 Uiso calc R 1 . .
C C23 0.1170(4) 0.6726(3) 0.36545(13) 0.0648(11) Uani d . 1 . .
H H23 0.0268 0.6442 0.3563 0.078 Uiso calc R 1 . .
C C24 0.1762(4) 0.6646(3) 0.40770(12) 0.0574(10) Uani d . 1 . .
H H24 0.1252 0.6317 0.4270 0.069 Uiso calc R 1 . .
N N25 0.7598(3) 0.6280(2) 0.62172(9) 0.0471(7) Uani d . 1 . .
C C26 0.8235(3) 0.6085(3) 0.66205(11) 0.0417(8) Uani d . 1 . .
C C27 0.9651(4) 0.5800(3) 0.67110(12) 0.0537(10) Uani d . 1 . .
H H27 1.0065 0.5666 0.6992 0.064 Uiso calc R 1 . .
C C28 1.0449(4) 0.5714(3) 0.63799(14) 0.0640(11) Uani d . 1 . .
H H28 1.1411 0.5520 0.6434 0.077 Uiso calc R 1 . .
C C29 0.9814(4) 0.5919(3) 0.59693(13) 0.0627(11) Uani d . 1 . .
H H29 1.0337 0.5873 0.5741 0.075 Uiso calc R 1 . .
C C30 0.8392(4) 0.6194(3) 0.59019(12) 0.0566(10) Uani d . 1 . .
H H30 0.7961 0.6326 0.5623 0.068 Uiso calc R 1 . .
N N31 0.6005(3) 0.6659(2) 0.68007(8) 0.0396(7) Uani d . 1 . .
C C32 0.7291(3) 0.6234(3) 0.69518(10) 0.0415(8) Uani d . 1 . .
C C33 0.7635(4) 0.5995(3) 0.73801(11) 0.0474(9) Uani d . 1 . .
H H33 0.8530 0.5713 0.7482 0.057 Uiso calc R 1 . .
C C34 0.6656(4) 0.6172(3) 0.76601(10) 0.0439(9) Uani d . 1 . .
C C35 0.5336(4) 0.6597(3) 0.74940(11) 0.0481(9) Uani d . 1 . .
H H35 0.4646 0.6712 0.7672 0.058 Uiso calc R 1 . .
C C36 0.5046(3) 0.6850(3) 0.70659(10) 0.0419(8) Uani d . 1 . .
N N37 0.3626(3) 0.7457(2) 0.64290(9) 0.0439(7) Uani d . 1 . .
C C38 0.3713(4) 0.7364(3) 0.68575(11) 0.0442(9) Uani d . 1 . .
C C39 0.2666(4) 0.7742(3) 0.70740(12) 0.0624(11) Uani d . 1 . .
H H39 0.2755 0.7674 0.7370 0.075 Uiso calc R 1 . .
C C40 0.1469(4) 0.8227(3) 0.68494(14) 0.0674(12) Uani d . 1 . .
H H40 0.0749 0.8493 0.6992 0.081 Uiso calc R 1 . .
C C41 0.1373(4) 0.8305(3) 0.64123(14) 0.0614(11) Uani d . 1 . .
H H41 0.0580 0.8616 0.6251 0.074 Uiso calc R 1 . .
C C42 0.2471(4) 0.7914(3) 0.62174(12) 0.0544(10) Uani d . 1 . .
H H42 0.2402 0.7973 0.5921 0.065 Uiso calc R 1 . .
C C43 0.7009(4) 0.5958(3) 0.81256(11) 0.0459(9) Uani d . 1 . .
C C44 0.6029(4) 0.5496(3) 0.83529(11) 0.0541(10) Uani d . 1 . .
H H44 0.5139 0.5284 0.8211 0.065 Uiso calc R 1 . .
C C45 0.6368(4) 0.5349(3) 0.87897(12) 0.0619(11) Uani d . 1 . .
H H45 0.5710 0.5026 0.8939 0.074 Uiso calc R 1 . .
C C46 0.7661(5) 0.5674(3) 0.90053(12) 0.0603(11) Uani d . 1 . .
H H46 0.7871 0.5585 0.9301 0.072 Uiso calc R 1 . .
C C47 0.8642(4) 0.6129(3) 0.87825(12) 0.0557(10) Uani d . 1 . .
H H47 0.9525 0.6347 0.8927 0.067 Uiso calc R 1 . .
C C48 0.8326(4) 0.6266(3) 0.83457(11) 0.0531(10) Uani d . 1 . .
H H48 0.9003 0.6569 0.8197 0.064 Uiso calc R 1 . .
B B1 0.9926(12) 0.7714(10) 0.5040(4) 0.090(2) Uani d PDU 0.554(5) A 1
F F1 1.0361(7) 0.8083(6) 0.4683(2) 0.103(2) Uani d PDU 0.554(5) A 1
F F2 0.8507(5) 0.7662(4) 0.50061(18) 0.112(2) Uani d PDU 0.554(5) A 1
F F3 1.0543(11) 0.6731(7) 0.5103(4) 0.140(3) Uani d PDU 0.554(5) A 1
F F4 1.0406(10) 0.8233(8) 0.5394(3) 0.175(3) Uani d PDU 0.554(5) A 1
B B1B 1.0204(14) 0.7777(12) 0.5079(4) 0.090(3) Uani d PDU 0.446(5) A 2
F F1B 0.9609(12) 0.8306(9) 0.4730(3) 0.139(4) Uani d PDU 0.446(5) A 2
F F2B 1.1590(7) 0.8138(6) 0.5182(2) 0.117(3) Uani d PDU 0.446(5) A 2
F F3B 1.0093(13) 0.6712(9) 0.4984(4) 0.100(3) Uani d PDU 0.446(5) A 2
F F4B 0.9540(9) 0.8039(7) 0.5422(3) 0.112(3) Uani d PDU 0.446(5) A 2
B B2 0.2229(15) 0.4359(11) 0.7524(4) 0.097(2) Uani d PDU 0.520(8) B 1
F F5 0.3438(11) 0.4012(10) 0.7729(4) 0.146(4) Uani d PDU 0.520(8) B 1
F F6 0.2344(11) 0.4370(10) 0.7113(2) 0.148(3) Uani d PDU 0.520(8) B 1
F F7 0.2095(11) 0.5317(6) 0.7675(3) 0.152(3) Uani d PDU 0.520(8) B 1
F F8 0.1092(10) 0.3817(9) 0.7555(4) 0.192(4) Uani d PDU 0.520(8) B 1
B B2B 0.2121(15) 0.4339(11) 0.7508(4) 0.091(2) Uani d PDU 0.480(8) B 2
F F5B 0.2901(14) 0.3736(10) 0.7783(3) 0.140(4) Uani d PDU 0.480(8) B 2
F F6B 0.2671(9) 0.5076(8) 0.7278(4) 0.139(3) Uani d PDU 0.480(8) B 2
F F7B 0.1107(11) 0.4795(9) 0.7705(3) 0.145(3) Uani d PDU 0.480(8) B 2
F F8B 0.1466(13) 0.3721(7) 0.7203(3) 0.163(4) Uani d PDU 0.480(8) B 2
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_publ_flag
N31 Cu1 N7 173.76(11) y
N31 Cu1 N25 78.29(11) y
N7 Cu1 N25 101.97(10) y
N31 Cu1 N37 78.13(10) y
N7 Cu1 N37 102.03(10) y
N25 Cu1 N37 155.87(11) y
N31 Cu1 N13 109.75(11) y
N7 Cu1 N13 76.47(11) y
N25 Cu1 N13 87.02(11) y
N37 Cu1 N13 96.19(10) y
N31 Cu1 N1 97.15(11) y
N7 Cu1 N1 76.61(11) y
N25 Cu1 N1 97.15(10) y
N37 Cu1 N1 90.76(10) y
N13 Cu1 N1 153.05(11) y
C6 N1 C2 118.3(3) ?
C6 N1 Cu1 128.5(3) ?
C2 N1 Cu1 112.3(2) ?
N1 C2 C3 121.4(3) ?
N1 C2 C8 115.2(3) ?
C3 C2 C8 123.4(3) ?
C4 C3 C2 119.2(4) ?
C4 C3 H3 120.4 ?
C2 C3 H3 120.4 ?
C5 C4 C3 119.1(4) ?
C5 C4 H4 120.5 ?
C3 C4 H4 120.5 ?
C4 C5 C6 118.6(4) ?
C4 C5 H5 120.7 ?
C6 C5 H5 120.7 ?
N1 C6 C5 123.5(4) ?
N1 C6 H6 118.3 ?
C5 C6 H6 118.3 ?
C12 N7 C8 119.8(3) ?
C12 N7 Cu1 120.1(2) ?
C8 N7 Cu1 120.0(2) ?
N7 C8 C9 120.8(3) ?
N7 C8 C2 115.2(3) ?
C9 C8 C2 124.0(3) ?
C8 C9 C10 121.2(3) ?
C8 C9 H9 119.4 ?
C10 C9 H9 119.4 ?
C9 C10 C11 116.5(3) ?
C9 C10 C19 121.9(3) ?
C11 C10 C19 121.6(3) ?
C12 C11 C10 120.6(3) ?
C12 C11 H11 119.7 ?
C10 C11 H11 119.7 ?
N7 C12 C11 121.1(3) ?
N7 C12 C14 115.0(3) ?
C11 C12 C14 123.9(3) ?
C18 N13 C14 118.2(3) ?
C18 N13 Cu1 128.0(3) ?
C14 N13 Cu1 113.1(2) ?
N13 C14 C15 121.5(3) ?
N13 C14 C12 114.8(3) ?
C15 C14 C12 123.6(3) ?
C14 C15 C16 119.1(4) ?
C14 C15 H15 120.4 ?
C16 C15 H15 120.4 ?
C17 C16 C15 119.2(4) ?
C17 C16 H16 120.4 ?
C15 C16 H16 120.4 ?
C16 C17 C18 118.5(4) ?
C16 C17 H17 120.8 ?
C18 C17 H17 120.8 ?
N13 C18 C17 123.5(4) ?
N13 C18 H18 118.3 ?
C17 C18 H18 118.3 ?
C20 C19 C24 117.8(3) ?
C20 C19 C10 121.7(3) ?
C24 C19 C10 120.4(3) ?
C19 C20 C21 121.0(4) ?
C19 C20 H20 119.5 ?
C21 C20 H20 119.5 ?
C22 C21 C20 120.4(4) ?
C22 C21 H21 119.8 ?
C20 C21 H21 119.8 ?
C23 C22 C21 119.4(4) ?
C23 C22 H22 120.3 ?
C21 C22 H22 120.3 ?
C22 C23 C24 120.6(4) ?
C22 C23 H23 119.7 ?
C24 C23 H23 119.7 ?
C23 C24 C19 120.7(4) ?
C23 C24 H24 119.6 ?
C19 C24 H24 119.6 ?
C30 N25 C26 117.9(3) ?
C30 N25 Cu1 128.3(3) ?
C26 N25 Cu1 113.5(2) ?
N25 C26 C27 122.1(3) ?
N25 C26 C32 114.4(3) ?
C27 C26 C32 123.6(3) ?
C26 C27 C28 119.0(4) ?
C26 C27 H27 120.5 ?
C28 C27 H27 120.5 ?
C29 C28 C27 119.3(4) ?
C29 C28 H28 120.3 ?
C27 C28 H28 120.3 ?
C30 C29 C28 118.6(4) ?
C30 C29 H29 120.7 ?
C28 C29 H29 120.7 ?
N25 C30 C29 123.1(4) ?
N25 C30 H30 118.4 ?
C29 C30 H30 118.4 ?
C36 N31 C32 120.3(3) ?
C36 N31 Cu1 119.7(2) ?
C32 N31 Cu1 119.6(2) ?
N31 C32 C33 120.5(3) ?
N31 C32 C26 113.7(3) ?
C33 C32 C26 125.7(3) ?
C32 C33 C34 120.3(3) ?
C32 C33 H33 119.8 ?
C34 C33 H33 119.8 ?
C33 C34 C35 117.8(3) ?
C33 C34 C43 121.8(3) ?
C35 C34 C43 120.4(3) ?
C36 C35 C34 120.1(3) ?
C36 C35 H35 119.9 ?
C34 C35 H35 119.9 ?
N31 C36 C35 120.9(3) ?
N31 C36 C38 114.1(3) ?
C35 C36 C38 125.0(3) ?
C42 N37 C38 118.0(3) ?
C42 N37 Cu1 128.7(2) ?
C38 N37 Cu1 113.3(2) ?
N37 C38 C39 121.8(3) ?
N37 C38 C36 114.1(3) ?
C39 C38 C36 124.1(3) ?
C38 C39 C40 119.7(4) ?
C38 C39 H39 120.2 ?
C40 C39 H39 120.2 ?
C41 C40 C39 118.4(4) ?
C41 C40 H40 120.8 ?
C39 C40 H40 120.8 ?
C40 C41 C42 118.7(3) ?
C40 C41 H41 120.7 ?
C42 C41 H41 120.7 ?
N37 C42 C41 123.5(4) ?
N37 C42 H42 118.2 ?
C41 C42 H42 118.2 ?
C44 C43 C48 118.6(3) ?
C44 C43 C34 121.5(3) ?
C48 C43 C34 119.8(3) ?
C45 C44 C43 120.1(3) ?
C45 C44 H44 120.0 ?
C43 C44 H44 120.0 ?
C46 C45 C44 120.9(4) ?
C46 C45 H45 119.6 ?
C44 C45 H45 119.6 ?
C45 C46 C47 119.5(4) ?
C45 C46 H46 120.3 ?
C47 C46 H46 120.3 ?
C46 C47 C48 120.3(4) ?
C46 C47 H47 119.9 ?
C48 C47 H47 119.9 ?
C47 C48 C43 120.7(4) ?
C47 C48 H48 119.6 ?
C43 C48 H48 119.6 ?
F4 B1 F2 108.0(9) ?
F4 B1 F1 115.0(11) ?
F2 B1 F1 112.2(9) ?
F4 B1 F3 104.7(9) ?
F2 B1 F3 111.1(10) ?
F1 B1 F3 105.7(9) ?
F1B B1B F4B 109.8(12) ?
F1B B1B F2B 106.8(11) ?
F4B B1B F2B 104.8(10) ?
F1B B1B F3B 108.1(11) ?
F4B B1B F3B 112.3(12) ?
F2B B1B F3B 114.7(11) ?
F8 B2 F5 116.6(12) ?
F8 B2 F6 105.5(11) ?
F5 B2 F6 107.6(11) ?
F8 B2 F7 110.5(11) ?
F5 B2 F7 105.1(11) ?
F6 B2 F7 111.6(11) ?
F5B B2B F8B 106.3(12) ?
F5B B2B F6B 123.7(13) ?
F8B B2B F6B 102.0(10) ?
F5B B2B F7B 108.7(11) ?
F8B B2B F7B 108.0(12) ?
F6B B2B F7B 107.2(11) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 N31 1.954(3) y
Cu1 N7 2.004(3) y
Cu1 N25 2.130(3) y
Cu1 N37 2.139(3) y
Cu1 N13 2.217(3) y
Cu1 N1 2.231(3) y
N1 C6 1.324(4) ?
N1 C2 1.344(4) ?
C2 C3 1.383(5) ?
C2 C8 1.483(4) ?
C3 C4 1.380(5) ?
C3 H3 0.9300 ?
C4 C5 1.366(5) ?
C4 H4 0.9300 ?
C5 C6 1.372(5) ?
C5 H5 0.9300 ?
C6 H6 0.9300 ?
N7 C12 1.346(4) ?
N7 C8 1.347(4) ?
C8 C9 1.377(4) ?
C9 C10 1.391(4) ?
C9 H9 0.9300 ?
C10 C11 1.396(4) ?
C10 C19 1.478(4) ?
C11 C12 1.380(4) ?
C11 H11 0.9300 ?
C12 C14 1.484(4) ?
N13 C18 1.334(4) ?
N13 C14 1.337(4) ?
C14 C15 1.384(5) ?
C15 C16 1.384(5) ?
C15 H15 0.9300 ?
C16 C17 1.360(5) ?
C16 H16 0.9300 ?
C17 C18 1.373(5) ?
C17 H17 0.9300 ?
C18 H18 0.9300 ?
C19 C20 1.368(5) ?
C19 C24 1.392(5) ?
C20 C21 1.376(5) ?
C20 H20 0.9300 ?
C21 C22 1.369(6) ?
C21 H21 0.9300 ?
C22 C23 1.358(5) ?
C22 H22 0.9300 ?
C23 C24 1.371(5) ?
C23 H23 0.9300 ?
C24 H24 0.9300 ?
N25 C30 1.332(4) ?
N25 C26 1.347(4) ?
C26 C27 1.371(4) ?
C26 C32 1.478(4) ?
C27 C28 1.376(5) ?
C27 H27 0.9300 ?
C28 C29 1.370(5) ?
C28 H28 0.9300 ?
C29 C30 1.370(5) ?
C29 H29 0.9300 ?
C30 H30 0.9300 ?
N31 C36 1.338(4) ?
N31 C32 1.349(4) ?
C32 C33 1.377(4) ?
C33 C34 1.384(4) ?
C33 H33 0.9300 ?
C34 C35 1.388(4) ?
C34 C43 1.482(4) ?
C35 C36 1.376(4) ?
C35 H35 0.9300 ?
C36 C38 1.484(4) ?
N37 C42 1.327(4) ?
N37 C38 1.346(4) ?
C38 C39 1.366(5) ?
C39 C40 1.389(5) ?
C39 H39 0.9300 ?
C40 C41 1.371(5) ?
C40 H40 0.9300 ?
C41 C42 1.371(5) ?
C41 H41 0.9300 ?
C42 H42 0.9300 ?
C43 C44 1.381(4) ?
C43 C48 1.387(5) ?
C44 C45 1.380(5) ?
C44 H44 0.9300 ?
C45 C46 1.369(5) ?
C45 H45 0.9300 ?
C46 C47 1.371(5) ?
C46 H46 0.9300 ?
C47 C48 1.377(4) ?
C47 H47 0.9300 ?
C48 H48 0.9300 ?
B1 F4 1.324(11) ?
B1 F2 1.325(11) ?
B1 F1 1.339(11) ?
B1 F3 1.394(12) ?
B1B F1B 1.345(13) ?
B1B F4B 1.366(13) ?
B1B F2B 1.377(13) ?
B1B F3B 1.404(13) ?
B2 F8 1.292(12) ?
B2 F5 1.304(12) ?
B2 F6 1.315(12) ?
B2 F7 1.334(13) ?
B2B F5B 1.306(12) ?
B2B F8B 1.329(13) ?
B2B F6B 1.342(13) ?
B2B F7B 1.345(13) ?
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_publ_flag
N1 C2 C8 N7 -4.1(5) y
N7 C12 C14 N13 -7.4(5) y
N25 C26 C32 N31 -7.5(5) y
N31 C36 C38 N37 6.1(5) y
