#------------------------------------------------------------------------------
#$Date: 2025-08-19 15:18:28 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301805 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/74/2227430.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_2227430
loop_
_publ_author_name
'Watton, Stephen P.'
_publ_section_title
;
 Acetonitrilebis(2,9-dimethyl-1,10-phenanthroline)copper(II)
 bis(tetrafluoridoborate)
;
_journal_coeditor_code           FJ2351
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1449
_journal_paper_doi               10.1107/S1600536810042285
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu (C2 H3 N) (C12 H12 N2)2] (B F4)2'
_chemical_formula_moiety         'C30 H27 Cu N5 2+, 2(B F4 -)'
_chemical_formula_sum            'C30 H27 B2 Cu F8 N5'
_chemical_formula_weight         694.72
_chemical_melting_point          573
_chemical_name_common
'Acetonitrilebis(neocuproine)copper(II) tetrafluoroborate'
_chemical_name_systematic
;
Acetonitrilebis(2,9-dimethyl-1,10-phenanthroline)copper(II)
bis(tetrafluoridoborate)
;
_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                 105.2524(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.7973(3)
_cell_length_b                   18.5356(3)
_cell_length_c                   22.5770(4)
_cell_measurement_reflns_used    19467
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.5963
_cell_measurement_theta_min      4.2698
_cell_volume                     5974.23(19)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.895
_diffrn_measured_fraction_theta_max 0.895
_diffrn_measurement_device_type  'Oxford Diffraction Sapphire 3'
_diffrn_measurement_method       'ω 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  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0493
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            40609
_diffrn_reflns_theta_full        32.67
_diffrn_reflns_theta_max         32.67
_diffrn_reflns_theta_min         4.28
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.812
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76495
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(Crysalis RED; Oxford Diffraction, 2006)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2824
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.062
_refine_diff_density_min         -0.877
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     855
_refine_ls_number_reflns         19629
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0457
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0659P)²+0.0840P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1121
_refine_ls_wR_factor_ref         0.1217
_reflns_number_gt                13249
_reflns_number_total             19629
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            fj2351.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2227430
_cod_database_fobs_code          2227430
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 0.084941(15) 0.276621(12) 0.343942(10) 0.01537(6) Uani d . 1 . .
N N1 -0.00314(10) 0.21950(8) 0.27929(7) 0.0154(3) Uani d . 1 . .
N N2 -0.03933(11) 0.33834(8) 0.33783(7) 0.0162(3) Uani d . 1 . .
N N3 0.10759(11) 0.20701(8) 0.41990(7) 0.0171(3) Uani d . 1 . .
N N4 0.18867(11) 0.33074(8) 0.40062(7) 0.0169(3) Uani d . 1 . .
N N5 0.15524(13) 0.29072(10) 0.27572(8) 0.0279(4) Uani d . 1 . .
C C1 0.01772(13) 0.15984(10) 0.25236(8) 0.0183(4) Uani d . 1 . .
C C2 -0.04581(14) 0.13204(11) 0.19916(9) 0.0219(4) Uani d . 1 . .
H H2 -0.0298 0.0913 0.1801 0.026 Uiso calc R 1 . .
C C3 -0.13060(14) 0.16454(11) 0.17550(9) 0.0217(4) Uani d . 1 . .
H H3 -0.1723 0.1458 0.1406 0.026 Uiso calc R 1 . .
C C4 -0.15453(13) 0.22663(10) 0.20424(8) 0.0182(3) Uani d . 1 . .
C C5 -0.24262(14) 0.26302(11) 0.18386(9) 0.0229(4) Uani d . 1 . .
H H5 -0.2866 0.2465 0.1491 0.028 Uiso calc R 1 . .
C C6 -0.26277(14) 0.32106(11) 0.21441(9) 0.0235(4) Uani d . 1 . .
H H6 -0.3205 0.3438 0.2004 0.028 Uiso calc R 1 . .
C C7 -0.19627(13) 0.34786(10) 0.26804(8) 0.0187(4) Uani d . 1 . .
C C8 -0.21440(14) 0.40614(10) 0.30333(9) 0.0215(4) Uani d . 1 . .
H H8 -0.2723 0.4291 0.2925 0.026 Uiso calc R 1 . .
C C9 -0.14640(14) 0.42887(10) 0.35361(9) 0.0214(4) Uani d . 1 . .
H H9 -0.1581 0.4676 0.3767 0.026 Uiso calc R 1 . .
C C10 -0.05858(13) 0.39375(10) 0.37051(8) 0.0180(3) Uani d . 1 . .
C C11 -0.10760(12) 0.31515(9) 0.28789(8) 0.0154(3) Uani d . 1 . .
C C12 -0.08763(12) 0.25267(10) 0.25616(8) 0.0151(3) Uani d . 1 . .
C C13 0.10864(14) 0.12258(11) 0.27908(9) 0.0222(4) Uani d . 1 . .
H H13A 0.1407 0.1458 0.3168 0.033 Uiso calc R 1 . .
H H13B 0.1467 0.1249 0.2506 0.033 Uiso calc R 1 . .
H H13C 0.0971 0.0730 0.2871 0.033 Uiso calc R 1 . .
C C14 0.01427(14) 0.41765(11) 0.42699(9) 0.0239(4) Uani d . 1 . .
H H14A 0.0429 0.3761 0.4497 0.036 Uiso calc R 1 . .
H H14B -0.0148 0.4464 0.4522 0.036 Uiso calc R 1 . .
H H14C 0.0612 0.4457 0.4152 0.036 Uiso calc R 1 . .
C C15 0.06095(15) 0.14918(11) 0.43189(9) 0.0229(4) Uani d . 1 . .
C C16 0.09939(18) 0.10427(12) 0.48283(10) 0.0308(5) Uani d . 1 . .
H H16 0.0668 0.0636 0.4896 0.037 Uiso calc R 1 . .
C C17 0.18394(18) 0.12024(12) 0.52207(9) 0.0320(5) Uani d . 1 . .
H H17 0.2095 0.0900 0.5551 0.038 Uiso calc R 1 . .
C C18 0.23232(15) 0.18202(11) 0.51279(9) 0.0248(4) Uani d . 1 . .
C C19 0.31869(16) 0.20535(13) 0.55351(9) 0.0303(5) Uani d . 1 . .
H H19 0.3467 0.1775 0.5877 0.036 Uiso calc R 1 . .
C C20 0.35999(15) 0.26690(13) 0.54312(9) 0.0311(5) Uani d . 1 . .
H H20 0.4167 0.2804 0.5699 0.037 Uiso calc R 1 . .
C C21 0.31817(13) 0.31238(11) 0.49134(9) 0.0237(4) Uani d . 1 . .
C C22 0.35496(14) 0.37909(13) 0.48009(10) 0.0293(5) Uani d . 1 . .
H H22 0.4111 0.3955 0.5057 0.035 Uiso calc R 1 . .
C C23 0.30806(15) 0.41974(12) 0.43140(11) 0.0290(5) Uani d . 1 . .
H H23 0.3319 0.4645 0.4246 0.035 Uiso calc R 1 . .
C C24 0.22373(14) 0.39501(11) 0.39107(9) 0.0228(4) Uani d . 1 . .
C C25 0.23381(13) 0.29031(10) 0.45008(8) 0.0182(4) Uani d . 1 . .
C C26 0.19076(13) 0.22427(10) 0.46050(8) 0.0184(4) Uani d . 1 . .
C C27 -0.03382(16) 0.13256(12) 0.39053(10) 0.0299(5) Uani d . 1 . .
H H27A -0.0669 0.1768 0.3776 0.045 Uiso calc R 1 . .
H H27B -0.0684 0.1037 0.4123 0.045 Uiso calc R 1 . .
H H27C -0.0268 0.1065 0.3552 0.045 Uiso calc R 1 . .
C C28 0.17413(17) 0.43980(12) 0.33721(11) 0.0323(5) Uani d . 1 . .
H H28A 0.2048 0.4347 0.3049 0.048 Uiso calc R 1 . .
H H28B 0.1754 0.4895 0.3493 0.048 Uiso calc R 1 . .
H H28C 0.1103 0.4239 0.3229 0.048 Uiso calc R 1 . .
C C29 0.17157(15) 0.30088(12) 0.22990(10) 0.0259(4) Uani d . 1 . .
C C30 0.19169(18) 0.31546(13) 0.17158(10) 0.0340(5) Uani d . 1 . .
H H30A 0.1536 0.3549 0.1516 0.051 Uiso calc R 1 . .
H H30B 0.1781 0.2733 0.1460 0.051 Uiso calc R 1 . .
H H30C 0.2566 0.3278 0.1785 0.051 Uiso calc R 1 . .
Cu Cu2 0.389985(16) 0.691709(13) 0.105797(10) 0.01934(6) Uani d . 1 . .
N N6 0.40860(12) 0.80441(10) 0.10026(7) 0.0220(3) Uani d . 1 . .
N N7 0.27073(11) 0.71383(9) 0.04267(7) 0.0196(3) Uani d . 1 . .
N N8 0.47331(11) 0.63926(9) 0.05485(7) 0.0179(3) Uani d . 1 . .
N N9 0.49699(12) 0.66233(9) 0.17556(7) 0.0220(3) Uani d . 1 . .
N N10 0.30781(12) 0.63636(10) 0.15327(9) 0.0301(4) Uani d . 1 . .
C C31 0.47989(15) 0.84849(12) 0.12578(9) 0.0258(4) Uani d . 1 . .
C C32 0.46991(17) 0.92389(13) 0.12152(10) 0.0329(5) Uani d . 1 . .
H H32 0.5195 0.9534 0.1414 0.040 Uiso calc R 1 . .
C C33 0.38771(17) 0.95422(12) 0.08832(10) 0.0312(5) Uani d . 1 . .
H H33 0.3813 1.0041 0.0858 0.037 Uiso calc R 1 . .
C C34 0.31299(16) 0.90937(11) 0.05798(9) 0.0250(4) Uani d . 1 . .
C C35 0.22656(17) 0.93593(12) 0.01946(10) 0.0291(5) Uani d . 1 . .
H H35 0.2177 0.9854 0.0141 0.035 Uiso calc R 1 . .
C C36 0.15750(16) 0.89042(12) -0.00933(9) 0.0281(4) Uani d . 1 . .
H H36 0.1019 0.9090 -0.0340 0.034 Uiso calc R 1 . .
C C37 0.16900(14) 0.81373(11) -0.00228(9) 0.0237(4) Uani d . 1 . .
C C38 0.10079(15) 0.76359(13) -0.03216(10) 0.0291(5) Uani d . 1 . .
H H38 0.0435 0.7795 -0.0567 0.035 Uiso calc R 1 . .
C C39 0.11933(15) 0.69138(12) -0.02494(10) 0.0281(4) Uani d . 1 . .
H H39 0.0747 0.6581 -0.0450 0.034 Uiso calc R 1 . .
C C40 0.20568(14) 0.66717(11) 0.01275(9) 0.0231(4) Uani d . 1 . .
C C41 0.25367(14) 0.78642(10) 0.03519(9) 0.0201(4) Uani d . 1 . .
C C42 0.32663(14) 0.83454(11) 0.06588(9) 0.0209(4) Uani d . 1 . .
C C43 0.57260(16) 0.81640(14) 0.15865(11) 0.0346(5) Uani d . 1 . .
H H43A 0.5715 0.8030 0.1995 0.052 Uiso calc R 1 . .
H H43B 0.6213 0.8512 0.1606 0.052 Uiso calc R 1 . .
H H43C 0.5844 0.7744 0.1369 0.052 Uiso calc R 1 . .
C C44 0.22558(15) 0.58754(11) 0.01864(11) 0.0288(5) Uani d . 1 . .
H H44A 0.2917 0.5800 0.0348 0.043 Uiso calc R 1 . .
H H44B 0.2050 0.5652 -0.0210 0.043 Uiso calc R 1 . .
H H44C 0.1928 0.5666 0.0459 0.043 Uiso calc R 1 . .
C C45 0.46565(14) 0.63376(11) -0.00539(9) 0.0214(4) Uani d . 1 . .
C C46 0.52727(15) 0.59019(11) -0.02811(9) 0.0244(4) Uani d . 1 . .
H H46 0.5192 0.5858 -0.0702 0.029 Uiso calc R 1 . .
C C47 0.59841(15) 0.55459(11) 0.01151(10) 0.0258(4) Uani d . 1 . .
H H47 0.6391 0.5261 -0.0035 0.031 Uiso calc R 1 . .
C C48 0.61049(13) 0.56075(10) 0.07503(10) 0.0217(4) Uani d . 1 . .
C C49 0.68461(14) 0.52621(11) 0.11996(11) 0.0281(5) Uani d . 1 . .
H H49 0.7267 0.4967 0.1072 0.034 Uiso calc R 1 . .
C C50 0.69392(14) 0.53596(11) 0.18022(11) 0.0300(5) Uani d . 1 . .
H H50 0.7417 0.5121 0.2085 0.036 Uiso calc R 1 . .
C C51 0.63208(14) 0.58223(11) 0.20202(10) 0.0251(4) Uani d . 1 . .
C C52 0.64206(16) 0.59802(12) 0.26422(10) 0.0325(5) Uani d . 1 . .
H H52 0.6896 0.5765 0.2943 0.039 Uiso calc R 1 . .
C C53 0.58196(18) 0.64482(13) 0.28023(10) 0.0344(5) Uani d . 1 . .
H H53 0.5893 0.6557 0.3214 0.041 Uiso calc R 1 . .
C C54 0.50824(16) 0.67732(12) 0.23509(9) 0.0279(5) Uani d . 1 . .
C C55 0.55759(13) 0.61575(10) 0.15911(9) 0.0195(4) Uani d . 1 . .
C C56 0.54592(13) 0.60427(10) 0.09476(9) 0.0179(3) Uani d . 1 . .
C C57 0.39157(16) 0.67533(13) -0.05023(9) 0.0297(5) Uani d . 1 . .
H H57A 0.3345 0.6479 -0.0606 0.045 Uiso calc R 1 . .
H H57B 0.4116 0.6844 -0.0867 0.045 Uiso calc R 1 . .
H H57C 0.3810 0.7204 -0.0322 0.045 Uiso calc R 1 . .
C C58 0.44347(19) 0.72961(14) 0.25291(11) 0.0375(6) Uani d . 1 . .
H H58A 0.4054 0.7525 0.2168 0.056 Uiso calc R 1 . .
H H58B 0.4793 0.7655 0.2797 0.056 Uiso calc R 1 . .
H H58C 0.4040 0.7045 0.2737 0.056 Uiso calc R 1 . .
C C59 0.27828(14) 0.59525(12) 0.18046(10) 0.0264(4) Uani d . 1 . .
C C60 0.24070(17) 0.54244(13) 0.21520(11) 0.0338(5) Uani d . 1 . .
H H60A 0.1794 0.5279 0.1919 0.051 Uiso calc R 1 . .
H H60B 0.2367 0.5634 0.2533 0.051 Uiso calc R 1 . .
H H60C 0.2812 0.5011 0.2234 0.051 Uiso calc R 1 . .
B B1 0.14194(16) 0.37274(12) 0.59292(10) 0.0216(4) Uani d . 1 . .
F F1 0.12278(9) 0.31320(6) 0.55422(6) 0.0299(3) Uani d . 1 . .
F F2 0.15876(12) 0.35016(8) 0.65311(6) 0.0456(4) Uani d . 1 . .
F F3 0.06508(11) 0.41852(8) 0.58040(8) 0.0512(4) Uani d . 1 . .
F F4 0.22077(11) 0.40904(8) 0.58686(8) 0.0469(4) Uani d . 1 . .
B B2 0.39281(17) 0.60964(13) 0.40230(11) 0.0255(5) Uani d . 1 . .
F F5 0.33071(12) 0.57495(9) 0.35454(8) 0.0605(5) Uani d . 1 . .
F F6 0.44297(10) 0.55965(8) 0.44397(8) 0.0523(5) Uani d . 1 . .
F F7 0.33939(13) 0.65099(9) 0.43110(7) 0.0565(5) Uani d . 1 . .
F F8 0.44967(13) 0.65558(14) 0.38094(8) 0.0811(7) Uani d . 1 . .
B B3 0.98516(18) 0.44247(14) 0.15311(12) 0.0312(5) Uani d D 1 . .
F F9 1.02798(10) 0.48400(8) 0.20389(6) 0.0405(3) Uani d D 1 . .
F F10 0.98237(12) 0.37088(8) 0.16878(8) 0.0501(4) Uani d D 1 . .
F F11 0.89527(11) 0.46847(9) 0.12734(8) 0.0576(5) Uani d D 1 . .
F F12 1.03623(13) 0.44934(8) 0.10927(7) 0.0522(4) Uani d D 1 . .
B B4 0.4382(2) 0.44043(18) 0.18722(13) 0.0285(7) Uani d PD 0.8615(17) A 1
F F13 0.52285(13) 0.41538(11) 0.17988(8) 0.0520(5) Uani d PD 0.8615(17) A 1
F F14 0.45417(14) 0.49308(11) 0.23150(9) 0.0548(5) Uani d PD 0.8615(17) A 1
F F15 0.39075(18) 0.38431(14) 0.20358(14) 0.0916(10) Uani d PD 0.8615(17) A 1
F F16 0.38341(16) 0.46846(12) 0.13232(8) 0.0597(6) Uani d PD 0.8615(17) A 1
B B4A 0.4575(11) 0.4282(10) 0.2016(7) 0.0285(7) Uani d PD 0.1385(17) A 2
F F13A 0.5483(7) 0.4392(7) 0.2375(5) 0.0520(5) Uani d PD 0.1385(17) A 2
F F14A 0.4001(8) 0.4306(7) 0.2415(5) 0.0548(5) Uani d PD 0.1385(17) A 2
F F15A 0.4589(11) 0.3639(7) 0.1725(7) 0.0916(10) Uani d PD 0.1385(17) A 2
F F16A 0.4292(10) 0.4821(8) 0.1576(5) 0.0597(6) Uani d PD 0.1385(17) A 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'
N N 0.0061 0.0033 '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'
B B 0.0013 0.0007 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Cu1 N4 . . 170.39(6) ?
N1 Cu1 N5 . . 83.26(6) ?
N4 Cu1 N5 . . 87.80(7) ?
N1 Cu1 N3 . . 101.85(6) ?
N4 Cu1 N3 . . 81.63(6) ?
N5 Cu1 N3 . . 132.45(7) ?
N1 Cu1 N2 . . 81.43(6) ?
N4 Cu1 N2 . . 106.03(6) ?
N5 Cu1 N2 . . 118.15(7) ?
N3 Cu1 N2 . . 109.32(6) ?
C1 N1 C12 . . 119.70(15) ?
C1 N1 Cu1 . . 126.13(13) ?
C12 N1 Cu1 . . 113.46(12) ?
C10 N2 C11 . . 118.46(16) ?
C10 N2 Cu1 . . 132.76(12) ?
C11 N2 Cu1 . . 108.70(12) ?
C15 N3 C26 . . 118.22(16) ?
C15 N3 Cu1 . . 132.51(13) ?
C26 N3 Cu1 . . 109.04(12) ?
C24 N4 C25 . . 119.56(16) ?
C24 N4 Cu1 . . 127.61(13) ?
C25 N4 Cu1 . . 112.19(12) ?
C29 N5 Cu1 . . 163.05(18) ?
N1 C1 C2 . . 120.44(17) ?
N1 C1 C13 . . 119.39(16) ?
C2 C1 C13 . . 120.17(17) ?
C3 C2 C1 . . 120.55(18) ?
C3 C2 H2 . . 119.7 ?
C1 C2 H2 . . 119.7 ?
C2 C3 C4 . . 119.67(17) ?
C2 C3 H3 . . 120.2 ?
C4 C3 H3 . . 120.2 ?
C12 C4 C3 . . 117.16(17) ?
C12 C4 C5 . . 119.21(17) ?
C3 C4 C5 . . 123.62(17) ?
C6 C5 C4 . . 120.99(17) ?
C6 C5 H5 . . 119.5 ?
C4 C5 H5 . . 119.5 ?
C5 C6 C7 . . 120.79(18) ?
C5 C6 H6 . . 119.6 ?
C7 C6 H6 . . 119.6 ?
C11 C7 C8 . . 116.77(17) ?
C11 C7 C6 . . 119.68(17) ?
C8 C7 C6 . . 123.55(17) ?
C9 C8 C7 . . 119.77(18) ?
C9 C8 H8 . . 120.1 ?
C7 C8 H8 . . 120.1 ?
C8 C9 C10 . . 120.32(18) ?
C8 C9 H9 . . 119.8 ?
C10 C9 H9 . . 119.8 ?
N2 C10 C9 . . 121.24(17) ?
N2 C10 C14 . . 118.98(17) ?
C9 C10 C14 . . 119.76(17) ?
N2 C11 C7 . . 123.42(17) ?
N2 C11 C12 . . 117.43(16) ?
C7 C11 C12 . . 119.11(16) ?
N1 C12 C4 . . 122.45(16) ?
N1 C12 C11 . . 117.41(15) ?
C4 C12 C11 . . 120.12(16) ?
C1 C13 H13A . . 109.5 ?
C1 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
C1 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
C10 C14 H14A . . 109.5 ?
C10 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
C10 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
N3 C15 C16 . . 121.1(2) ?
N3 C15 C27 . . 119.07(18) ?
C16 C15 C27 . . 119.79(19) ?
C17 C16 C15 . . 120.4(2) ?
C17 C16 H16 . . 119.8 ?
C15 C16 H16 . . 119.8 ?
C16 C17 C18 . . 120.03(19) ?
C16 C17 H17 . . 120.0 ?
C18 C17 H17 . . 120.0 ?
C17 C18 C26 . . 116.87(19) ?
C17 C18 C19 . . 123.94(19) ?
C26 C18 C19 . . 119.2(2) ?
C20 C19 C18 . . 120.98(19) ?
C20 C19 H19 . . 119.5 ?
C18 C19 H19 . . 119.5 ?
C19 C20 C21 . . 121.33(19) ?
C19 C20 H20 . . 119.3 ?
C21 C20 H20 . . 119.3 ?
C22 C21 C25 . . 117.11(19) ?
C22 C21 C20 . . 123.96(19) ?
C25 C21 C20 . . 118.9(2) ?
C23 C22 C21 . . 119.65(19) ?
C23 C22 H22 . . 120.2 ?
C21 C22 H22 . . 120.2 ?
C22 C23 C24 . . 121.1(2) ?
C22 C23 H23 . . 119.5 ?
C24 C23 H23 . . 119.5 ?
N4 C24 C23 . . 119.89(19) ?
N4 C24 C28 . . 119.77(18) ?
C23 C24 C28 . . 120.33(19) ?
N4 C25 C21 . . 122.67(18) ?
N4 C25 C26 . . 117.53(16) ?
C21 C25 C26 . . 119.77(17) ?
N3 C26 C18 . . 123.20(18) ?
N3 C26 C25 . . 116.92(16) ?
C18 C26 C25 . . 119.80(18) ?
C15 C27 H27A . . 109.5 ?
C15 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C15 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
C24 C28 H28A . . 109.5 ?
C24 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C24 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
N5 C29 C30 . . 178.7(3) ?
C29 C30 H30A . . 109.5 ?
C29 C30 H30B . . 109.5 ?
H30A C30 H30B . . 109.5 ?
C29 C30 H30C . . 109.5 ?
H30A C30 H30C . . 109.5 ?
H30B C30 H30C . . 109.5 ?
N9 Cu2 N7 . . 171.49(7) ?
N9 Cu2 N10 . . 84.78(7) ?
N7 Cu2 N10 . . 86.72(7) ?
N9 Cu2 N6 . . 103.17(7) ?
N7 Cu2 N6 . . 81.92(6) ?
N10 Cu2 N6 . . 128.15(7) ?
N9 Cu2 N8 . . 81.35(6) ?
N7 Cu2 N8 . . 103.69(6) ?
N10 Cu2 N8 . . 123.42(7) ?
N6 Cu2 N8 . . 108.43(6) ?
C31 N6 C42 . . 118.24(18) ?
C31 N6 Cu2 . . 132.65(14) ?
C42 N6 Cu2 . . 108.99(13) ?
C40 N7 C41 . . 119.19(17) ?
C40 N7 Cu2 . . 127.65(14) ?
C41 N7 Cu2 . . 112.88(13) ?
C45 N8 C56 . . 118.32(17) ?
C45 N8 Cu2 . . 132.63(13) ?
C56 N8 Cu2 . . 109.03(12) ?
C54 N9 C55 . . 119.16(18) ?
C54 N9 Cu2 . . 126.84(15) ?
C55 N9 Cu2 . . 113.58(12) ?
C59 N10 Cu2 . . 164.90(18) ?
N6 C31 C32 . . 121.4(2) ?
N6 C31 C43 . . 119.0(2) ?
C32 C31 C43 . . 119.6(2) ?
C33 C32 C31 . . 120.5(2) ?
C33 C32 H32 . . 119.8 ?
C31 C32 H32 . . 119.8 ?
C32 C33 C34 . . 119.6(2) ?
C32 C33 H33 . . 120.2 ?
C34 C33 H33 . . 120.2 ?
C42 C34 C33 . . 116.9(2) ?
C42 C34 C35 . . 119.5(2) ?
C33 C34 C35 . . 123.6(2) ?
C36 C35 C34 . . 121.2(2) ?
C36 C35 H35 . . 119.4 ?
C34 C35 H35 . . 119.4 ?
C35 C36 C37 . . 120.8(2) ?
C35 C36 H36 . . 119.6 ?
C37 C36 H36 . . 119.6 ?
C38 C37 C41 . . 117.60(19) ?
C38 C37 C36 . . 123.49(19) ?
C41 C37 C36 . . 118.90(19) ?
C39 C38 C37 . . 119.55(19) ?
C39 C38 H38 . . 120.2 ?
C37 C38 H38 . . 120.2 ?
C38 C39 C40 . . 120.4(2) ?
C38 C39 H39 . . 119.8 ?
C40 C39 H39 . . 119.8 ?
N7 C40 C39 . . 121.12(19) ?
N7 C40 C44 . . 119.46(18) ?
C39 C40 C44 . . 119.42(19) ?
N7 C41 C37 . . 122.17(18) ?
N7 C41 C42 . . 117.45(17) ?
C37 C41 C42 . . 120.36(18) ?
N6 C42 C34 . . 123.25(19) ?
N6 C42 C41 . . 117.48(18) ?
C34 C42 C41 . . 119.24(18) ?
C31 C43 H43A . . 109.5 ?
C31 C43 H43B . . 109.5 ?
H43A C43 H43B . . 109.5 ?
C31 C43 H43C . . 109.5 ?
H43A C43 H43C . . 109.5 ?
H43B C43 H43C . . 109.5 ?
C40 C44 H44A . . 109.5 ?
C40 C44 H44B . . 109.5 ?
H44A C44 H44B . . 109.5 ?
C40 C44 H44C . . 109.5 ?
H44A C44 H44C . . 109.5 ?
H44B C44 H44C . . 109.5 ?
N8 C45 C46 . . 121.50(18) ?
N8 C45 C57 . . 119.98(18) ?
C46 C45 C57 . . 118.51(18) ?
C47 C46 C45 . . 120.06(19) ?
C47 C46 H46 . . 120.0 ?
C45 C46 H46 . . 120.0 ?
C46 C47 C48 . . 120.11(19) ?
C46 C47 H47 . . 119.9 ?
C48 C47 H47 . . 119.9 ?
C47 C48 C56 . . 117.08(18) ?
C47 C48 C49 . . 123.72(19) ?
C56 C48 C49 . . 119.20(19) ?
C50 C49 C48 . . 120.8(2) ?
C50 C49 H49 . . 119.6 ?
C48 C49 H49 . . 119.6 ?
C49 C50 C51 . . 121.59(19) ?
C49 C50 H50 . . 119.2 ?
C51 C50 H50 . . 119.2 ?
C52 C51 C55 . . 117.0(2) ?
C52 C51 C50 . . 124.0(2) ?
C55 C51 C50 . . 118.93(19) ?
C53 C52 C51 . . 119.7(2) ?
C53 C52 H52 . . 120.1 ?
C51 C52 H52 . . 120.1 ?
C52 C53 C54 . . 121.0(2) ?
C52 C53 H53 . . 119.5 ?
C54 C53 H53 . . 119.5 ?
N9 C54 C53 . . 120.2(2) ?
N9 C54 C58 . . 119.1(2) ?
C53 C54 C58 . . 120.7(2) ?
N9 C55 C51 . . 122.96(18) ?
N9 C55 C56 . . 117.21(16) ?
C51 C55 C56 . . 119.76(18) ?
N8 C56 C48 . . 122.85(17) ?
N8 C56 C55 . . 117.45(17) ?
C48 C56 C55 . . 119.64(17) ?
C45 C57 H57A . . 109.5 ?
C45 C57 H57B . . 109.5 ?
H57A C57 H57B . . 109.5 ?
C45 C57 H57C . . 109.5 ?
H57A C57 H57C . . 109.5 ?
H57B C57 H57C . . 109.5 ?
C54 C58 H58A . . 109.5 ?
C54 C58 H58B . . 109.5 ?
H58A C58 H58B . . 109.5 ?
C54 C58 H58C . . 109.5 ?
H58A C58 H58C . . 109.5 ?
H58B C58 H58C . . 109.5 ?
N10 C59 C60 . . 179.8(3) ?
C59 C60 H60A . . 109.5 ?
C59 C60 H60B . . 109.5 ?
H60A C60 H60B . . 109.5 ?
C59 C60 H60C . . 109.5 ?
H60A C60 H60C . . 109.5 ?
H60B C60 H60C . . 109.5 ?
F2 B1 F4 . . 107.83(18) ?
F2 B1 F3 . . 108.17(19) ?
F4 B1 F3 . . 110.45(19) ?
F2 B1 F1 . . 109.42(18) ?
F4 B1 F1 . . 111.20(18) ?
F3 B1 F1 . . 109.69(17) ?
F8 B2 F5 . . 111.0(2) ?
F8 B2 F7 . . 107.5(2) ?
F5 B2 F7 . . 106.3(2) ?
F8 B2 F6 . . 112.6(2) ?
F5 B2 F6 . . 110.27(19) ?
F7 B2 F6 . . 108.77(19) ?
F10 B3 F9 . . 111.1(2) ?
F10 B3 F11 . . 110.6(2) ?
F9 B3 F11 . . 109.4(2) ?
F10 B3 F12 . . 109.1(2) ?
F9 B3 F12 . . 108.6(2) ?
F11 B3 F12 . . 107.9(2) ?
F15 B4 F14 . . 110.4(3) ?
F15 B4 F13 . . 108.9(3) ?
F14 B4 F13 . . 109.7(2) ?
F15 B4 F16 . . 107.8(3) ?
F14 B4 F16 . . 109.4(3) ?
F13 B4 F16 . . 110.6(2) ?
F15A B4A F13A . . 105.9(13) ?
F15A B4A F16A . . 108.9(13) ?
F13A B4A F16A . . 112.0(14) ?
F15A B4A F14A . . 115.4(15) ?
F13A B4A F14A . . 106.1(12) ?
F16A B4A F14A . . 108.5(13) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 N1 . 1.9872(15) ?
Cu1 N4 . 1.9915(15) ?
Cu1 N5 . 2.0895(19) ?
Cu1 N3 . 2.1013(15) ?
Cu1 N2 . 2.1391(16) ?
N1 C1 . 1.337(2) ?
N1 C12 . 1.368(2) ?
N2 C10 . 1.338(2) ?
N2 C11 . 1.370(2) ?
N3 C15 . 1.341(3) ?
N3 C26 . 1.365(2) ?
N4 C24 . 1.339(3) ?
N4 C25 . 1.365(2) ?
N5 C29 . 1.138(3) ?
C1 C2 . 1.413(3) ?
C1 C13 . 1.491(3) ?
C2 C3 . 1.367(3) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.411(3) ?
C3 H3 . 0.9300 ?
C4 C12 . 1.406(2) ?
C4 C5 . 1.432(3) ?
C5 C6 . 1.353(3) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.433(3) ?
C6 H6 . 0.9300 ?
C7 C11 . 1.407(2) ?
C7 C8 . 1.409(3) ?
C8 C9 . 1.370(3) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.413(3) ?
C9 H9 . 0.9300 ?
C10 C14 . 1.504(3) ?
C11 C12 . 1.433(3) ?
C13 H13A . 0.9600 ?
C13 H13B . 0.9600 ?
C13 H13C . 0.9600 ?
C14 H14A . 0.9600 ?
C14 H14B . 0.9600 ?
C14 H14C . 0.9600 ?
C15 C16 . 1.412(3) ?
C15 C27 . 1.498(3) ?
C16 C17 . 1.362(3) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.395(3) ?
C17 H17 . 0.9300 ?
C18 C26 . 1.415(3) ?
C18 C19 . 1.431(3) ?
C19 C20 . 1.344(4) ?
C19 H19 . 0.9300 ?
C20 C21 . 1.442(3) ?
C20 H20 . 0.9300 ?
C21 C22 . 1.401(3) ?
C21 C25 . 1.408(3) ?
C22 C23 . 1.363(3) ?
C22 H22 . 0.9300 ?
C23 C24 . 1.414(3) ?
C23 H23 . 0.9300 ?
C24 C28 . 1.495(3) ?
C25 C26 . 1.428(3) ?
C27 H27A . 0.9600 ?
C27 H27B . 0.9600 ?
C27 H27C . 0.9600 ?
C28 H28A . 0.9600 ?
C28 H28B . 0.9600 ?
C28 H28C . 0.9600 ?
C29 C30 . 1.450(3) ?
C30 H30A . 0.9600 ?
C30 H30B . 0.9600 ?
C30 H30C . 0.9600 ?
Cu2 N9 . 1.9931(16) ?
Cu2 N7 . 1.9976(16) ?
Cu2 N10 . 2.0894(19) ?
Cu2 N6 . 2.1150(18) ?
Cu2 N8 . 2.1295(16) ?
N6 C31 . 1.339(3) ?
N6 C42 . 1.375(2) ?
N7 C40 . 1.337(3) ?
N7 C41 . 1.371(2) ?
N8 C45 . 1.339(2) ?
N8 C56 . 1.370(2) ?
N9 C54 . 1.339(3) ?
N9 C55 . 1.365(3) ?
N10 C59 . 1.136(3) ?
C31 C32 . 1.406(3) ?
C31 C43 . 1.500(3) ?
C32 C33 . 1.370(3) ?
C32 H32 . 0.9300 ?
C33 C34 . 1.409(3) ?
C33 H33 . 0.9300 ?
C34 C42 . 1.406(3) ?
C34 C35 . 1.431(3) ?
C35 C36 . 1.352(3) ?
C35 H35 . 0.9300 ?
C36 C37 . 1.435(3) ?
C36 H36 . 0.9300 ?
C37 C38 . 1.407(3) ?
C37 C41 . 1.408(3) ?
C38 C39 . 1.367(3) ?
C38 H38 . 0.9300 ?
C39 C40 . 1.409(3) ?
C39 H39 . 0.9300 ?
C40 C44 . 1.504(3) ?
C41 C42 . 1.431(3) ?
C43 H43A . 0.9600 ?
C43 H43B . 0.9600 ?
C43 H43C . 0.9600 ?
C44 H44A . 0.9600 ?
C44 H44B . 0.9600 ?
C44 H44C . 0.9600 ?
C45 C46 . 1.412(3) ?
C45 C57 . 1.495(3) ?
C46 C47 . 1.359(3) ?
C46 H46 . 0.9300 ?
C47 C48 . 1.402(3) ?
C47 H47 . 0.9300 ?
C48 C56 . 1.409(3) ?
C48 C49 . 1.434(3) ?
C49 C50 . 1.343(3) ?
C49 H49 . 0.9300 ?
C50 C51 . 1.432(3) ?
C50 H50 . 0.9300 ?
C51 C52 . 1.404(3) ?
C51 C55 . 1.406(3) ?
C52 C53 . 1.358(4) ?
C52 H52 . 0.9300 ?
C53 C54 . 1.417(3) ?
C53 H53 . 0.9300 ?
C54 C58 . 1.491(3) ?
C55 C56 . 1.433(3) ?
C57 H57A . 0.9600 ?
C57 H57B . 0.9600 ?
C57 H57C . 0.9600 ?
C58 H58A . 0.9600 ?
C58 H58B . 0.9600 ?
C58 H58C . 0.9600 ?
C59 C60 . 1.453(3) ?
C60 H60A . 0.9600 ?
C60 H60B . 0.9600 ?
C60 H60C . 0.9600 ?
B1 F2 . 1.381(3) ?
B1 F4 . 1.384(3) ?
B1 F3 . 1.387(3) ?
B1 F1 . 1.390(2) ?
B2 F8 . 1.371(3) ?
B2 F5 . 1.378(3) ?
B2 F7 . 1.380(3) ?
B2 F6 . 1.388(3) ?
B3 F10 . 1.377(3) ?
B3 F9 . 1.388(3) ?
B3 F11 . 1.390(3) ?
B3 F12 . 1.400(3) ?
B4 F15 . 1.359(4) ?
B4 F14 . 1.372(4) ?
B4 F13 . 1.386(4) ?
B4 F16 . 1.391(3) ?
B4A F15A . 1.364(15) ?
B4A F13A . 1.391(14) ?
B4A F16A . 1.392(14) ?
B4A F14A . 1.392(15) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139079625
