#------------------------------------------------------------------------------
#$Date: 2023-09-23 01:53:51 +0300 (Sat, 23 Sep 2023) $
#$Revision: 286475 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/40/7714010.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_7714010
loop_
_publ_author_name
'Maekawa, Masahiko'
'Hayashi, Terumasa'
'Sugimoto, Kunihisa'
'Okubo, Takashi'
'Kuroda-Sowa, T.'
_publ_section_title
;
 Structural diversity of copper(I) ethylene complexes with
 2,4-bis(2-pyridyl)pyrimidine directed by anions
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02618C
_journal_year                    2023
_chemical_formula_moiety         'C30 H24 Cu3 N8, C32 H28 Cu3 N8, 6(B F4)'
_chemical_formula_sum            'C62 H52 B6 Cu6 F24 N16'
_chemical_formula_weight         1923.29
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2023-06-04
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-06-04 deposited with the CCDC.	2023-09-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.594(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.7929(6)
_cell_length_b                   11.3730(2)
_cell_length_c                   29.0946(7)
_cell_measurement_reflns_used    21077
_cell_measurement_temperature    97.15
_cell_measurement_theta_max      31.73
_cell_measurement_theta_min      2.76
_cell_volume                     7105.3(3)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_diffrn_ambient_temperature      97.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_device_type  'Rigaku XtaLAB PRO'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.914
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            50700
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.411
_diffrn_reflns_theta_min         2.768
_exptl_absorpt_coefficient_mu    1.881
_exptl_absorpt_correction_T_max  0.864
_exptl_absorpt_correction_T_min  0.766
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.798
_exptl_crystal_description       plate
_exptl_crystal_F_000             3824
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.683
_refine_diff_density_min         -1.635
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         10738
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0438P)²+19.7521P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0919
_refine_ls_wR_factor_ref         0.0944
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9477
_reflns_number_total             10738
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02618c2.cif
_cod_data_source_block           4-cu-bpprd-u-c2h4-bf4
_cod_database_code               7714010
_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.
;
_shelx_estimated_absorpt_t_max   0.864
_shelx_estimated_absorpt_t_min   0.766
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C31-H31a = C31-H31b
 0.99 with sigma of 0.02
 C30-H30b = C30-H30a
 0.99 with sigma of 0.02
 C29-H29b = C29-H29a
 0.99 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uiso(H29b) = Uiso(H29a)
Uiso(H31a) = Uiso(H31b) = Uiso(H30b) = Uiso(H30a)
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12),
 C13(H13), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23),
  C24(H24), C26(H26), C27(H27)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.500000 0.61119(3) 0.750000 0.01456(7) Uani 1 2 d S T P . .
Cu2 Cu 0.49907(2) 0.46857(2) 0.56318(2) 0.01507(6) Uani 1 1 d . . . . .
Cu3 Cu 0.500000 0.92926(3) 0.750000 0.01912(7) Uani 1 2 d S T P . .
Cu4 Cu 0.33922(2) 1.01649(2) 0.54341(2) 0.02521(7) Uani 1 1 d . . . . .
F1 F 0.40319(7) 0.82645(12) 0.57352(5) 0.0297(3) Uani 1 1 d . . . . .
F2 F 0.47104(6) 0.67775(11) 0.57883(5) 0.0275(3) Uani 1 1 d . . . . .
F3 F 0.46002(13) 0.8236(2) 0.52399(9) 0.0877(10) Uani 1 1 d . . . . .
F4 F 0.38235(12) 0.6932(3) 0.51379(11) 0.1107(13) Uani 1 1 d . . . . .
F5 F 0.20957(7) 1.23764(15) 0.53125(5) 0.0376(3) Uani 1 1 d . . . . .
F6 F 0.12300(6) 1.25398(13) 0.55316(6) 0.0322(3) Uani 1 1 d . . . . .
F7 F 0.21666(6) 1.21250(14) 0.61050(5) 0.0325(3) Uani 1 1 d . . . . .
F8 F 0.16808(6) 1.07490(12) 0.55374(5) 0.0253(3) Uani 1 1 d . . . . .
F9 F 0.28949(7) 1.17405(12) 0.73922(5) 0.0320(3) Uani 1 1 d . . . . .
F10 F 0.31884(7) 1.28547(15) 0.80811(5) 0.0378(3) Uani 1 1 d . . . . .
F11 F 0.38605(6) 1.25641(17) 0.76588(5) 0.0391(4) Uani 1 1 d . . . . .
F12 F 0.30086(7) 1.37112(12) 0.73413(6) 0.0341(3) Uani 1 1 d . . . . .
N1 N 0.58577(7) 0.64638(13) 0.79225(5) 0.0137(3) Uani 1 1 d . . . . .
N2 N 0.54993(7) 0.52692(13) 0.70830(5) 0.0123(3) Uani 1 1 d . . . . .
N3 N 0.44115(7) 0.41482(14) 0.59643(5) 0.0146(3) Uani 1 1 d . . . . .
N4 N 0.55840(7) 0.48778(14) 0.63074(5) 0.0139(3) Uani 1 1 d . . . . .
N5 N 0.44094(8) 0.90110(14) 0.78298(6) 0.0173(3) Uani 1 1 d . . . . .
N6 N 0.40988(8) 1.00855(14) 0.69278(6) 0.0178(3) Uani 1 1 d . . . . .
N7 N 0.42394(9) 1.08111(15) 0.57564(6) 0.0230(3) Uani 1 1 d . . . . .
N8 N 0.33734(8) 1.01717(16) 0.61172(6) 0.0233(3) Uani 1 1 d . . . . .
C1 C 0.63075(8) 0.61796(15) 0.77342(6) 0.0132(3) Uani 1 1 d . . . . .
C2 C 0.69393(9) 0.62417(17) 0.80058(7) 0.0186(3) Uani 1 1 d . . . . .
H2 H 0.724463 0.607171 0.785930 0.022 Uiso 1 1 calc R U . . .
C3 C 0.71150(9) 0.65565(19) 0.84945(7) 0.0223(4) Uani 1 1 d . . . . .
H3 H 0.754261 0.659669 0.868905 0.027 Uiso 1 1 calc R U . . .
C4 C 0.66567(9) 0.68107(18) 0.86936(7) 0.0213(4) Uani 1 1 d . . . . .
H4 H 0.676503 0.700854 0.902904 0.026 Uiso 1 1 calc R U . . .
C5 C 0.60359(9) 0.67727(16) 0.83962(6) 0.0169(3) Uani 1 1 d . . . . .
H5 H 0.572454 0.697283 0.853273 0.020 Uiso 1 1 calc R U . . .
C6 C 0.46513(8) 0.42771(15) 0.64555(6) 0.0123(3) Uani 1 1 d . . . . .
C7 C 0.43303(9) 0.39050(16) 0.67587(6) 0.0154(3) Uani 1 1 d . . . . .
H7 H 0.451135 0.397473 0.710290 0.019 Uiso 1 1 calc R U . . .
C8 C 0.37379(9) 0.34277(17) 0.65489(7) 0.0189(3) Uani 1 1 d . . . . .
H8 H 0.350786 0.317141 0.674880 0.023 Uiso 1 1 calc R U . . .
C9 C 0.34867(9) 0.33296(17) 0.60459(7) 0.0199(3) Uani 1 1 d . . . . .
H9 H 0.307909 0.302431 0.589533 0.024 Uiso 1 1 calc R U . . .
C10 C 0.38437(8) 0.36876(17) 0.57657(7) 0.0178(3) Uani 1 1 d . . . . .
H10 H 0.367758 0.360116 0.542129 0.021 Uiso 1 1 calc R U . . .
C11 C 0.52790(8) 0.48311(15) 0.66312(6) 0.0124(3) Uani 1 1 d . . . . .
C12 C 0.61564(8) 0.53507(16) 0.64523(6) 0.0157(3) Uani 1 1 d . . . . .
H12 H 0.637743 0.539478 0.622806 0.019 Uiso 1 1 calc R U . . .
C13 C 0.64315(8) 0.57751(17) 0.69209(6) 0.0153(3) Uani 1 1 d . . . . .
H13 H 0.684242 0.608449 0.702699 0.018 Uiso 1 1 calc R U . . .
C14 C 0.60814(8) 0.57299(15) 0.72298(6) 0.0127(3) Uani 1 1 d . . . . .
C15 C 0.38086(9) 0.93025(16) 0.75997(7) 0.0187(3) Uani 1 1 d . . . . .
C16 C 0.33613(10) 0.92188(19) 0.78287(9) 0.0259(4) Uani 1 1 d . . . . .
H16 H 0.294116 0.943471 0.766038 0.031 Uiso 1 1 calc R U . . .
C17 C 0.35403(11) 0.8814(2) 0.83075(9) 0.0289(4) Uani 1 1 d . . . . .
H17 H 0.324212 0.874252 0.846876 0.035 Uiso 1 1 calc R U . . .
C18 C 0.41551(11) 0.85178(19) 0.85458(8) 0.0257(4) Uani 1 1 d . . . . .
H18 H 0.428759 0.824298 0.887306 0.031 Uiso 1 1 calc R U . . .
C19 C 0.45759(10) 0.86312(17) 0.82955(7) 0.0208(4) Uani 1 1 d . . . . .
H19 H 0.499956 0.843223 0.845978 0.025 Uiso 1 1 calc R U . . .
C20 C 0.44151(10) 1.08291(16) 0.62511(7) 0.0196(3) Uani 1 1 d . . . . .
C21 C 0.49835(10) 1.12790(17) 0.65375(7) 0.0204(4) Uani 1 1 d . . . . .
H21 H 0.508973 1.131870 0.688201 0.024 Uiso 1 1 calc R U . . .
C22 C 0.53993(11) 1.16745(18) 0.63107(8) 0.0238(4) Uani 1 1 d . . . . .
H22 H 0.579486 1.197944 0.649939 0.029 Uiso 1 1 calc R U . . .
C23 C 0.52270(12) 1.1616(2) 0.58076(8) 0.0278(4) Uani 1 1 d . . . . .
H23 H 0.550603 1.186275 0.564668 0.033 Uiso 1 1 calc R U . . .
C24 C 0.46408(12) 1.11913(19) 0.55421(8) 0.0273(4) Uani 1 1 d . . . . .
H24 H 0.451963 1.116918 0.519636 0.033 Uiso 1 1 calc R U . . .
C25 C 0.39436(9) 1.03424(16) 0.64520(7) 0.0189(3) Uani 1 1 d . . . . .
C26 C 0.29214(10) 0.9792(2) 0.62763(8) 0.0267(4) Uani 1 1 d . . . . .
H26 H 0.251344 0.969252 0.604893 0.032 Uiso 1 1 calc R U . . .
C27 C 0.30306(10) 0.9541(2) 0.67624(8) 0.0252(4) Uani 1 1 d . . . . .
H27 H 0.270467 0.928705 0.687404 0.030 Uiso 1 1 calc R U . . .
C28 C 0.36379(9) 0.96739(17) 0.70824(7) 0.0191(3) Uani 1 1 d . . . . .
C29 C 0.46852(8) 0.47926(18) 0.48989(6) 0.0163(3) Uani 1 1 d D . . . .
C30 C 0.26389(14) 0.9531(3) 0.49190(10) 0.0448(7) Uani 1 1 d D . . . .
C31 C 0.30911(13) 0.9766(2) 0.47214(8) 0.0353(5) Uani 1 1 d D . . . .
B1 B 0.42877(13) 0.7549(2) 0.54651(9) 0.0292(5) Uani 1 1 d . . . . .
B2 B 0.17943(10) 1.1958(2) 0.56217(8) 0.0210(4) Uani 1 1 d . . . . .
B3 B 0.32389(10) 1.2711(2) 0.76206(8) 0.0217(4) Uani 1 1 d . . . . .
H29A H 0.4590(12) 0.3982(16) 0.4808(9) 0.020(4) Uiso 1 1 d D . . . .
H29B H 0.4338(10) 0.530(2) 0.4874(10) 0.020(4) Uiso 1 1 d D . . . .
H31A H 0.3343(14) 0.910(2) 0.4683(13) 0.048(5) Uiso 1 1 d D . . . .
H30A H 0.2601(16) 0.8717(19) 0.5030(12) 0.048(5) Uiso 1 1 d D . . . .
H31B H 0.3123(16) 1.048(2) 0.4551(12) 0.048(5) Uiso 1 1 d D . . . .
H30B H 0.2300(13) 1.008(3) 0.4895(13) 0.048(5) Uiso 1 1 d D . . . .
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'
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 N1 156.56(9) . 2_656 ?
N1 Cu1 N2 80.80(6) . . ?
N1 Cu1 N2 109.95(6) 2_656 . ?
N1 Cu1 N2 109.95(6) . 2_656 ?
N1 Cu1 N2 80.80(6) 2_656 2_656 ?
N2 Cu1 N2 126.99(8) . 2_656 ?
N3 Cu2 N4 83.96(6) . . ?
N3 Cu2 C29 119.11(7) . . ?
N3 Cu2 C29 160.75(7) . 5_666 ?
N4 Cu2 C29 115.03(7) . 5_666 ?
N4 Cu2 C29 156.82(7) . . ?
C29 Cu2 C29 41.81(9) 5_666 . ?
N5 Cu3 N5 160.84(10) . 2_656 ?
N5 Cu3 N6 107.60(6) . 2_656 ?
N5 Cu3 N6 79.95(6) 2_656 2_656 ?
N5 Cu3 N6 107.60(6) 2_656 . ?
N5 Cu3 N6 79.95(6) . . ?
N6 Cu3 N6 134.81(8) 2_656 . ?
N7 Cu4 N8 82.57(7) . . ?
N7 Cu4 C30 160.80(11) . . ?
N7 Cu4 C31 120.94(10) . . ?
N8 Cu4 C31 155.97(11) . . ?
C30 Cu4 N8 116.56(11) . . ?
C30 Cu4 C31 39.86(13) . . ?
C1 N1 Cu1 115.27(11) . . ?
C5 N1 Cu1 125.96(13) . . ?
C5 N1 C1 117.85(16) . . ?
C11 N2 Cu1 128.81(12) . . ?
C11 N2 C14 117.35(14) . . ?
C14 N2 Cu1 107.31(11) . . ?
C6 N3 Cu2 112.52(12) . . ?
C10 N3 Cu2 128.25(12) . . ?
C10 N3 C6 119.23(15) . . ?
C11 N4 Cu2 110.35(11) . . ?
C12 N4 Cu2 128.44(12) . . ?
C12 N4 C11 118.14(15) . . ?
C15 N5 Cu3 118.38(13) . . ?
C15 N5 C19 118.29(17) . . ?
C19 N5 Cu3 123.08(14) . . ?
C25 N6 Cu3 132.91(13) . . ?
C25 N6 C28 116.85(17) . . ?
C28 N6 Cu3 102.88(12) . . ?
C20 N7 Cu4 113.64(15) . . ?
C24 N7 Cu4 127.44(15) . . ?
C24 N7 C20 118.91(19) . . ?
C25 N8 Cu4 112.37(14) . . ?
C26 N8 Cu4 128.23(15) . . ?
C26 N8 C25 117.64(19) . . ?
N1 C1 C2 122.52(16) . . ?
N1 C1 C14 115.23(15) . . ?
C2 C1 C14 122.15(16) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 C1 118.83(17) . . ?
C3 C2 H2 120.6 . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 118.90(18) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.12(17) . . ?
C5 C4 H4 120.4 . . ?
N1 C5 C4 122.69(17) . . ?
N1 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
N3 C6 C7 121.66(16) . . ?
N3 C6 C11 114.15(14) . . ?
C7 C6 C11 124.19(15) . . ?
C6 C7 H7 120.6 . . ?
C6 C7 C8 118.75(16) . . ?
C8 C7 H7 120.6 . . ?
C7 C8 H8 120.3 . . ?
C9 C8 C7 119.40(17) . . ?
C9 C8 H8 120.3 . . ?
C8 C9 H9 120.7 . . ?
C8 C9 C10 118.65(17) . . ?
C10 C9 H9 120.7 . . ?
N3 C10 C9 122.25(17) . . ?
N3 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
N2 C11 N4 124.18(16) . . ?
N2 C11 C6 119.78(15) . . ?
N4 C11 C6 116.02(15) . . ?
N4 C12 H12 119.3 . . ?
N4 C12 C13 121.43(16) . . ?
C13 C12 H12 119.3 . . ?
C12 C13 H13 121.4 . . ?
C12 C13 C14 117.15(16) . . ?
C14 C13 H13 121.4 . . ?
N2 C14 C1 115.24(14) . . ?
N2 C14 C13 121.63(15) . . ?
C13 C14 C1 123.13(16) . . ?
N5 C15 C16 121.94(19) . . ?
N5 C15 C28 116.78(17) . . ?
C16 C15 C28 121.24(18) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 C15 119.0(2) . . ?
C17 C16 H16 120.5 . . ?
C16 C17 H17 120.3 . . ?
C18 C17 C16 119.39(19) . . ?
C18 C17 H17 120.3 . . ?
C17 C18 H18 120.8 . . ?
C17 C18 C19 118.4(2) . . ?
C19 C18 H18 120.8 . . ?
N5 C19 C18 122.96(19) . . ?
N5 C19 H19 118.5 . . ?
C18 C19 H19 118.5 . . ?
N7 C20 C21 121.87(19) . . ?
N7 C20 C25 114.48(18) . . ?
C21 C20 C25 123.65(17) . . ?
C20 C21 H21 120.6 . . ?
C20 C21 C22 118.76(18) . . ?
C22 C21 H21 120.6 . . ?
C21 C22 H22 120.4 . . ?
C23 C22 C21 119.1(2) . . ?
C23 C22 H22 120.4 . . ?
C22 C23 H23 120.5 . . ?
C22 C23 C24 119.0(2) . . ?
C24 C23 H23 120.5 . . ?
N7 C24 C23 122.26(19) . . ?
N7 C24 H24 118.9 . . ?
C23 C24 H24 118.9 . . ?
N6 C25 N8 124.73(19) . . ?
N6 C25 C20 120.67(17) . . ?
N8 C25 C20 114.58(17) . . ?
N8 C26 H26 119.1 . . ?
N8 C26 C27 121.8(2) . . ?
C27 C26 H26 119.1 . . ?
C26 C27 H27 121.3 . . ?
C26 C27 C28 117.3(2) . . ?
C28 C27 H27 121.3 . . ?
N6 C28 C15 117.74(17) . . ?
N6 C28 C27 121.47(19) . . ?
C27 C28 C15 120.70(19) . . ?
Cu2 C29 Cu2 138.19(9) 5_666 . ?
Cu2 C29 H29A 101.6(16) . . ?
Cu2 C29 H29A 100.2(15) 5_666 . ?
Cu2 C29 H29B 105.5(16) 5_666 . ?
Cu2 C29 H29B 95.7(16) . . ?
C29 C29 Cu2 69.12(13) 5_666 5_666 ?
C29 C29 Cu2 69.07(13) 5_666 . ?
C29 C29 H29A 121.9(16) 5_666 . ?
C29 C29 H29B 121.0(16) 5_666 . ?
H29A C29 H29B 117(2) . . ?
Cu4 C30 H30A 104(2) . . ?
Cu4 C30 H30B 106(2) . . ?
C31 C30 Cu4 70.41(16) . . ?
C31 C30 H30A 119(2) . . ?
C31 C30 H30B 122(2) . . ?
H30A C30 H30B 118(3) . . ?
Cu4 C31 H31A 106(2) . . ?
Cu4 C31 H31B 106(2) . . ?
C30 C31 Cu4 69.73(15) . . ?
C30 C31 H31A 117(2) . . ?
C30 C31 H31B 125(2) . . ?
H31A C31 H31B 116(3) . . ?
F1 B1 F2 108.13(18) . . ?
F3 B1 F1 108.8(2) . . ?
F3 B1 F2 109.1(2) . . ?
F4 B1 F1 108.9(2) . . ?
F4 B1 F2 110.2(2) . . ?
F4 B1 F3 111.6(3) . . ?
F5 B2 F6 110.05(19) . . ?
F5 B2 F7 110.02(17) . . ?
F5 B2 F8 108.94(17) . . ?
F6 B2 F8 109.15(16) . . ?
F7 B2 F6 109.75(17) . . ?
F7 B2 F8 108.91(18) . . ?
F9 B3 F10 109.77(18) . . ?
F9 B3 F11 109.78(19) . . ?
F9 B3 F12 109.15(18) . . ?
F10 B3 F11 110.31(18) . . ?
F10 B3 F12 109.22(19) . . ?
F11 B3 F12 108.58(18) . . ?
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 1.9701(15) . ?
Cu1 N1 1.9701(15) 2_656 ?
Cu1 N2 2.1476(14) 2_656 ?
Cu1 N2 2.1476(14) . ?
Cu2 N3 1.9770(15) . ?
Cu2 N4 1.9892(15) . ?
Cu2 C29 2.0118(17) 5_666 ?
Cu2 C29 2.0126(17) . ?
Cu3 N5 1.9240(16) 2_656 ?
Cu3 N5 1.9239(16) . ?
Cu3 N6 2.3475(16) . ?
Cu3 N6 2.3475(16) 2_656 ?
Cu4 N7 1.9833(19) . ?
Cu4 N8 2.0022(19) . ?
Cu4 C30 1.997(3) . ?
Cu4 C31 2.006(2) . ?
F1 B1 1.388(3) . ?
F2 B1 1.405(3) . ?
F3 B1 1.364(4) . ?
F4 B1 1.357(4) . ?
F5 B2 1.386(3) . ?
F6 B2 1.391(3) . ?
F7 B2 1.390(2) . ?
F8 B2 1.406(3) . ?
F9 B3 1.388(3) . ?
F10 B3 1.392(3) . ?
F11 B3 1.394(3) . ?
F12 B3 1.394(3) . ?
N1 C1 1.353(2) . ?
N1 C5 1.346(2) . ?
N2 C11 1.336(2) . ?
N2 C14 1.355(2) . ?
N3 C6 1.356(2) . ?
N3 C10 1.335(2) . ?
N4 C11 1.347(2) . ?
N4 C12 1.342(2) . ?
N5 C15 1.349(2) . ?
N5 C19 1.350(2) . ?
N6 C25 1.341(2) . ?
N6 C28 1.357(3) . ?
N7 C20 1.359(2) . ?
N7 C24 1.340(3) . ?
N8 C25 1.352(3) . ?
N8 C26 1.335(3) . ?
C1 C2 1.393(2) . ?
C1 C14 1.474(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.389(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.384(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.390(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.388(2) . ?
C6 C11 1.488(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.392(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.386(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.392(3) . ?
C10 H10 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.383(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.389(2) . ?
C15 C16 1.396(3) . ?
C15 C28 1.484(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.392(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.381(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.391(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.382(3) . ?
C20 C25 1.491(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.398(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.384(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.387(3) . ?
C24 H24 0.9500 . ?
C26 H26 0.9500 . ?
C26 C27 1.381(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.393(3) . ?
C29 C29 1.436(3) 5_666 ?
C29 H29A 0.963(16) . ?
C29 H29B 0.966(16) . ?
C30 C31 1.364(5) . ?
C30 H30A 0.993(18) . ?
C30 H30B 0.979(18) . ?
C31 H31A 0.979(18) . ?
C31 H31B 0.965(18) . ?
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
Cu1 N1 C1 C2 -172.31(14) . . . . ?
Cu1 N1 C1 C14 4.13(19) . . . . ?
Cu1 N1 C5 C4 168.57(15) . . . . ?
Cu1 N2 C11 N4 143.98(14) . . . . ?
Cu1 N2 C11 C6 -34.3(2) . . . . ?
Cu1 N2 C14 C1 27.00(17) . . . . ?
Cu1 N2 C14 C13 -152.58(14) . . . . ?
Cu2 N3 C6 C7 -177.14(14) . . . . ?
Cu2 N3 C6 C11 2.27(19) . . . . ?
Cu2 N3 C10 C9 179.13(14) . . . . ?
Cu2 N4 C11 N2 -159.03(14) . . . . ?
Cu2 N4 C11 C6 19.30(19) . . . . ?
Cu2 N4 C12 C13 158.48(14) . . . . ?
Cu3 N5 C15 C16 -174.54(16) . . . . ?
Cu3 N5 C15 C28 7.8(2) . . . . ?
Cu3 N5 C19 C18 174.71(16) . . . . ?
Cu3 N6 C25 N8 141.23(16) . . . . ?
Cu3 N6 C25 C20 -37.3(3) . . . . ?
Cu3 N6 C28 C15 21.67(19) . . . . ?
Cu3 N6 C28 C27 -154.86(16) . . . . ?
Cu4 N7 C20 C21 -178.20(15) . . . . ?
Cu4 N7 C20 C25 1.1(2) . . . . ?
Cu4 N7 C24 C23 -179.28(16) . . . . ?
Cu4 N8 C25 N6 -161.56(15) . . . . ?
Cu4 N8 C25 C20 17.1(2) . . . . ?
Cu4 N8 C26 C27 161.46(16) . . . . ?
N1 C1 C2 C3 3.0(3) . . . . ?
N1 C1 C14 N2 -22.5(2) . . . . ?
N1 C1 C14 C13 157.07(17) . . . . ?
N3 C6 C7 C8 -2.4(3) . . . . ?
N3 C6 C11 N2 163.54(15) . . . . ?
N3 C6 C11 N4 -14.9(2) . . . . ?
N4 C12 C13 C14 -2.3(3) . . . . ?
N5 C15 C16 C17 -0.5(3) . . . . ?
N5 C15 C28 N6 -22.4(3) . . . . ?
N5 C15 C28 C27 154.16(18) . . . . ?
N7 C20 C21 C22 -3.1(3) . . . . ?
N7 C20 C25 N6 166.43(17) . . . . ?
N7 C20 C25 N8 -12.3(2) . . . . ?
N8 C26 C27 C28 -1.4(3) . . . . ?
C1 N1 C5 C4 0.1(3) . . . . ?
C1 C2 C3 C4 -0.7(3) . . . . ?
C2 C1 C14 N2 153.96(17) . . . . ?
C2 C1 C14 C13 -26.5(3) . . . . ?
C2 C3 C4 C5 -1.6(3) . . . . ?
C3 C4 C5 N1 2.0(3) . . . . ?
C5 N1 C1 C2 -2.6(3) . . . . ?
C5 N1 C1 C14 173.82(15) . . . . ?
C6 N3 C10 C9 -0.2(3) . . . . ?
C6 C7 C8 C9 0.4(3) . . . . ?
C7 C6 C11 N2 -17.1(3) . . . . ?
C7 C6 C11 N4 164.52(17) . . . . ?
C7 C8 C9 C10 1.6(3) . . . . ?
C8 C9 C10 N3 -1.7(3) . . . . ?
C10 N3 C6 C7 2.3(3) . . . . ?
C10 N3 C6 C11 -178.34(16) . . . . ?
C11 N2 C14 C1 -178.81(15) . . . . ?
C11 N2 C14 C13 1.6(2) . . . . ?
C11 N4 C12 C13 0.3(3) . . . . ?
C11 C6 C7 C8 178.28(17) . . . . ?
C12 N4 C11 N2 2.8(3) . . . . ?
C12 N4 C11 C6 -178.82(16) . . . . ?
C12 C13 C14 N2 1.3(3) . . . . ?
C12 C13 C14 C1 -178.29(17) . . . . ?
C14 N2 C11 N4 -3.8(3) . . . . ?
C14 N2 C11 C6 177.94(15) . . . . ?
C14 C1 C2 C3 -173.24(18) . . . . ?
C15 N5 C19 C18 0.6(3) . . . . ?
C15 C16 C17 C18 0.7(3) . . . . ?
C16 C15 C28 N6 159.94(19) . . . . ?
C16 C15 C28 C27 -23.5(3) . . . . ?
C16 C17 C18 C19 -0.3(3) . . . . ?
C17 C18 C19 N5 -0.4(3) . . . . ?
C19 N5 C15 C16 -0.1(3) . . . . ?
C19 N5 C15 C28 -177.79(17) . . . . ?
C20 N7 C24 C23 -0.8(3) . . . . ?
C20 C21 C22 C23 0.7(3) . . . . ?
C21 C20 C25 N6 -14.3(3) . . . . ?
C21 C20 C25 N8 166.99(18) . . . . ?
C21 C22 C23 C24 1.5(3) . . . . ?
C22 C23 C24 N7 -1.5(3) . . . . ?
C24 N7 C20 C21 3.1(3) . . . . ?
C24 N7 C20 C25 -177.64(17) . . . . ?
C25 N6 C28 C15 175.66(16) . . . . ?
C25 N6 C28 C27 -0.9(3) . . . . ?
C25 N8 C26 C27 -2.2(3) . . . . ?
C25 C20 C21 C22 177.76(18) . . . . ?
C26 N8 C25 N6 4.6(3) . . . . ?
C26 N8 C25 C20 -176.78(17) . . . . ?
C26 C27 C28 N6 3.0(3) . . . . ?
C26 C27 C28 C15 -173.48(19) . . . . ?
C28 N6 C25 N8 -3.1(3) . . . . ?
C28 N6 C25 C20 178.40(16) . . . . ?
C28 C15 C16 C17 177.1(2) . . . . ?
