#------------------------------------------------------------------------------
#$Date: 2025-08-20 23:21:57 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301837 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/96/4319627.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_4319627
loop_
_publ_author_name
'Markus Glöckle'
'Klaus Hübler'
'Hans-Jürgen Kümmerer'
'Gert Denninger'
'Wolfgang Kaim'
_publ_contact_author
;
   Prof. Dr. W. Kaim
   Institut für Anorganische Chemie
   Universität Stuttgart
   Pfaffenwaldring 55
   D-70550 Stuttgart
   Germany
;
_publ_contact_author_email       kaim@iac.uni-stuttgart.de
_publ_contact_author_fax         '049 711 685-4165'
_publ_contact_author_phone       '049 711 685-4171'
_publ_section_title
;
 Dicopper(I) Complexes with Reduced States of
 3,6-Bis(2'-pyrimidyl)-1,2,4,5-tetrazine: Crystal Structures and
 Spectroscopic Properties of the Free Ligand, a Radical Species, and a
 Complex of the 1,4-Dihydro Form
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2263
_journal_page_last               2269
_journal_paper_doi               10.1021/ic001228q
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C84 H70 B Cl4 Cu2 F4 N8 P4'
_chemical_formula_weight         1671.05
_chemical_name_common            '{(mu-bmtz)[Cu(Ph3)2]2}(BF4) . 2 CH2Cl2'
_chemical_name_systematic
;
(mu-(3,6-bis(2'-pyrimidyl)-1,2,4,5-tetrazine))bis[bis(triphenylphosphane)
copper(I)] tetrafluoroborate-di-dichloromethane solvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 133.506(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.215(7)
_cell_length_b                   22.122(6)
_cell_length_c                   18.114(5)
_cell_measurement_reflns_used    56
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      12.353
_cell_measurement_theta_min      4.790
_cell_volume                     7619(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0688
_diffrn_reflns_av_sigmaI/netI    0.1218
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8443
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.14
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.845
_exptl_crystal_colour            'deep red'
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rods
_exptl_crystal_F_000             3428
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.631
_refine_diff_density_min         -1.390
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         7491
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.1495
_refine_ls_R_factor_gt           0.0763
_refine_ls_shift/su_max          0.141
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0948P)²+40.8497P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1741
_refine_ls_wR_factor_ref         0.2168
_reflns_number_gt                4224
_reflns_number_total             7491
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic001228q_2.cif
_cod_data_source_block           {(mu-bmtz)[Cu(Ph3)2]2}(BF4).2CH2Cl2
_cod_depositor_comments
;
The following automatic conversions were performed:
data name '_publ_contact_autor' replaced with '_publ_contact_author'
as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 4998 2017-03-02 13:24:31Z antanas 
;
_cod_original_cell_volume        7619(3)
_cod_database_code               4319627
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu 0.24483(4) 0.25324(4) 0.81059(6) 0.0223(2) Uani 1 1 d . . .
N1 N 0.3514(3) 0.2751(3) 0.9420(4) 0.0242(13) Uani 1 1 d . . .
N2 N 0.2447(3) 0.2462(3) 0.9202(4) 0.0219(12) Uani 1 1 d . . .
N3 N 0.1851(3) 0.2377(3) 0.9030(4) 0.0231(13) Uani 1 1 d . . .
N4 N 0.4295(3) 0.2614(3) 1.1209(4) 0.0290(14) Uani 1 1 d . . .
C1 C 0.4064(4) 0.2834(3) 0.9524(6) 0.0308(17) Uani 1 1 d . . .
H1 H 0.396(4) 0.298(3) 0.889(6) 0.037 Uiso 1 1 d . . .
C2 C 0.4731(4) 0.2817(4) 1.0449(6) 0.0305(17) Uani 1 1 d . . .
H2 H 0.506(4) 0.289(4) 1.044(6) 0.037 Uiso 1 1 d . . .
C3 C 0.4834(4) 0.2688(4) 1.1292(6) 0.0331(18) Uani 1 1 d . . .
H3 H 0.529(4) 0.271(4) 1.194(6) 0.040 Uiso 1 1 d . . .
C5 C 0.3663(4) 0.2653(3) 1.0285(5) 0.0237(15) Uani 1 1 d . . .
C6 C 0.3046(3) 0.2572(3) 1.0149(5) 0.0220(14) Uani 1 1 d . . .
P1 P 0.18410(9) 0.33061(8) 0.70431(13) 0.0231(4) Uani 1 1 d . . .
C11 C 0.2471(4) 0.3770(3) 0.7189(5) 0.0274(16) Uani 1 1 d . . .
C12 C 0.2576(4) 0.3724(4) 0.6541(6) 0.0314(17) Uani 1 1 d . . .
H12 H 0.230(4) 0.346(4) 0.605(6) 0.038 Uiso 1 1 d . . .
C13 C 0.3126(4) 0.4015(4) 0.6760(7) 0.039(2) Uani 1 1 d . . .
H13 H 0.318(4) 0.405(4) 0.629(6) 0.047 Uiso 1 1 d . . .
C14 C 0.3564(5) 0.4377(5) 0.7603(8) 0.049(3) Uani 1 1 d . . .
H14 H 0.390(5) 0.450(4) 0.782(8) 0.059 Uiso 1 1 d . . .
C15 C 0.3462(4) 0.4427(4) 0.8244(7) 0.043(2) Uani 1 1 d . . .
H15 H 0.375(5) 0.466(4) 0.890(7) 0.052 Uiso 1 1 d . . .
C16 C 0.2920(4) 0.4127(4) 0.8044(6) 0.0318(18) Uani 1 1 d . . .
H16 H 0.279(4) 0.413(4) 0.839(6) 0.038 Uiso 1 1 d . . .
C21 C 0.1435(4) 0.3823(3) 0.7290(5) 0.0241(15) Uani 1 1 d . . .
C22 C 0.1357(4) 0.4433(4) 0.7075(6) 0.0316(17) Uani 1 1 d . . .
H22 H 0.153(4) 0.457(4) 0.679(6) 0.038 Uiso 1 1 d . . .
C23 C 0.1048(4) 0.4805(4) 0.7277(6) 0.0368(19) Uani 1 1 d . . .
H23 H 0.102(4) 0.522(4) 0.712(6) 0.044 Uiso 1 1 d . . .
C24 C 0.0832(4) 0.4580(4) 0.7720(6) 0.040(2) Uani 1 1 d . . .
H24 H 0.066(5) 0.479(4) 0.787(7) 0.048 Uiso 1 1 d . . .
C25 C 0.0897(5) 0.3978(4) 0.7934(7) 0.042(2) Uani 1 1 d . . .
H25 H 0.074(5) 0.377(4) 0.819(6) 0.050 Uiso 1 1 d . . .
C26 C 0.1203(4) 0.3603(4) 0.7722(6) 0.0309(17) Uani 1 1 d . . .
H26 H 0.123(4) 0.321(4) 0.780(6) 0.037 Uiso 1 1 d . . .
C31 C 0.1151(4) 0.3169(3) 0.5676(5) 0.0255(16) Uani 1 1 d . . .
C32 C 0.1118(4) 0.2607(4) 0.5328(5) 0.0319(18) Uani 1 1 d . . .
H32 H 0.146(4) 0.234(4) 0.571(6) 0.038 Uiso 1 1 d . . .
C33 C 0.0592(5) 0.2461(5) 0.4307(6) 0.043(2) Uani 1 1 d . . .
H33 H 0.063(5) 0.209(4) 0.420(7) 0.051 Uiso 1 1 d . . .
C34 C 0.0098(5) 0.2876(5) 0.3645(7) 0.052(3) Uani 1 1 d . . .
H34 H -0.022(5) 0.280(4) 0.293(7) 0.063 Uiso 1 1 d . . .
C35 C 0.0146(5) 0.3438(6) 0.3987(7) 0.060(3) Uani 1 1 d . . .
H35 H -0.021(5) 0.370(5) 0.350(8) 0.073 Uiso 1 1 d . . .
C36 C 0.0656(5) 0.3585(5) 0.4999(7) 0.052(3) Uani 1 1 d . . .
H36 H 0.063(5) 0.396(5) 0.515(7) 0.062 Uiso 1 1 d . . .
P2 P 0.25135(10) 0.16284(8) 0.76200(13) 0.0231(4) Uani 1 1 d . . .
C41 C 0.2789(4) 0.1631(3) 0.6935(5) 0.0272(16) Uani 1 1 d . . .
C42 C 0.2876(5) 0.1113(4) 0.6613(6) 0.038(2) Uani 1 1 d . . .
H42 H 0.279(5) 0.073(4) 0.671(7) 0.045 Uiso 1 1 d . . .
C43 C 0.3137(5) 0.1143(5) 0.6170(7) 0.045(2) Uani 1 1 d . . .
H43 H 0.315(5) 0.081(4) 0.595(7) 0.054 Uiso 1 1 d . . .
C44 C 0.3328(5) 0.1695(5) 0.6055(6) 0.043(2) Uani 1 1 d . . .
H44 H 0.358(5) 0.166(4) 0.589(7) 0.052 Uiso 1 1 d . . .
C45 C 0.3244(4) 0.2209(5) 0.6374(6) 0.040(2) Uani 1 1 d . . .
H45 H 0.336(4) 0.264(4) 0.629(7) 0.048 Uiso 1 1 d . . .
C46 C 0.2974(4) 0.2178(4) 0.6811(6) 0.0316(17) Uani 1 1 d . . .
H46 H 0.290(4) 0.254(4) 0.700(6) 0.038 Uiso 1 1 d . . .
C51 C 0.3131(4) 0.1085(3) 0.8628(5) 0.0242(15) Uani 1 1 d . . .
C52 C 0.2939(4) 0.0559(4) 0.8784(6) 0.0292(17) Uani 1 1 d . . .
H52 H 0.255(4) 0.047(4) 0.841(6) 0.035 Uiso 1 1 d . . .
C53 C 0.3425(4) 0.0172(4) 0.9565(6) 0.0364(19) Uani 1 1 d . . .
H53 H 0.325(4) -0.020(4) 0.966(6) 0.044 Uiso 1 1 d . . .
C54 C 0.4122(4) 0.0311(4) 1.0202(6) 0.0348(19) Uani 1 1 d . . .
H54 H 0.440(4) 0.006(4) 1.071(6) 0.042 Uiso 1 1 d . . .
C55 C 0.4332(4) 0.0831(4) 1.0063(6) 0.041(2) Uani 1 1 d . . .
H55 H 0.479(5) 0.097(4) 1.052(7) 0.049 Uiso 1 1 d . . .
C56 C 0.3837(4) 0.1216(4) 0.9277(6) 0.0368(19) Uani 1 1 d . . .
H56 H 0.397(4) 0.157(4) 0.917(6) 0.044 Uiso 1 1 d . . .
C61 C 0.1668(4) 0.1254(3) 0.6832(5) 0.0253(15) Uani 1 1 d . . .
C62 C 0.1385(4) 0.1198(4) 0.7241(6) 0.0327(18) Uani 1 1 d . . .
H62 H 0.163(4) 0.132(4) 0.789(6) 0.039 Uiso 1 1 d . . .
C63 C 0.0744(4) 0.0942(4) 0.6711(7) 0.038(2) Uani 1 1 d . . .
H63 H 0.058(5) 0.097(4) 0.697(7) 0.045 Uiso 1 1 d . . .
C64 C 0.0366(4) 0.0750(4) 0.5724(7) 0.045(2) Uani 1 1 d . . .
H64 H -0.006(5) 0.063(4) 0.538(7) 0.054 Uiso 1 1 d . . .
C65 C 0.0630(5) 0.0817(4) 0.5296(7) 0.044(2) Uani 1 1 d . . .
H65 H 0.033(5) 0.064(4) 0.456(7) 0.053 Uiso 1 1 d . . .
C66 C 0.1283(4) 0.1062(4) 0.5836(6) 0.0335(18) Uani 1 1 d . . .
H66 H 0.148(4) 0.108(4) 0.560(6) 0.040 Uiso 1 1 d . . .
C01 C 0.1411(5) 0.9757(5) 0.4251(8) 0.063(3) Uani 1 1 d . . .
H011 H 0.1243 0.9908 0.3613 0.076 Uiso 1 1 calc R . .
H012 H 0.1332 1.0071 0.4539 0.076 Uiso 1 1 calc R . .
Cl01 Cl 0.09319(14) 0.91292(14) 0.4013(2) 0.0779(9) Uani 1 1 d . . .
Cl02 Cl 0.22826(14) 0.96212(17) 0.5057(2) 0.0842(10) Uani 1 1 d . . .
B B 0.5000 0.4085(5) 0.7500 0.096(8) Uani 1 2 d SD . .
F1 F 0.4862(6) 0.4510(5) 0.7921(8) 0.108(3) Uiso 0.670(9) 1 d PD A 1
F2 F 0.4398(4) 0.3837(5) 0.6736(7) 0.108(3) Uiso 0.670(9) 1 d PD A 1
F1A F 0.5388(9) 0.3675(7) 0.7468(16) 0.108(3) Uiso 0.330(9) 1 d PD A 2
F2A F 0.5412(9) 0.4375(7) 0.8364(7) 0.108(3) Uiso 0.330(9) 1 d PD 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'
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'
P P 0.1023 0.0942 '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'
Cl Cl 0.1484 0.1585 '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
N2 Cu N1 78.8(2) . . ?
N2 Cu P1 115.53(18) . . ?
N1 Cu P1 113.50(17) . . ?
N2 Cu P2 112.00(18) . . ?
N1 Cu P2 104.19(17) . . ?
P1 Cu P2 123.36(8) . . ?
C1 N1 C5 116.1(6) . . ?
C1 N1 Cu 130.4(5) . . ?
C5 N1 Cu 111.7(4) . . ?
C6 N2 N3 117.7(5) . . ?
C6 N2 Cu 117.5(4) . . ?
N3 N2 Cu 124.3(4) . . ?
C6 N3 N2 114.4(5) 7_557 . ?
C5 N4 C3 116.5(6) . . ?
N1 C1 C2 121.3(7) . . ?
N1 C1 H1 118(4) . . ?
C2 C1 H1 120(4) . . ?
C1 C2 C3 118.4(7) . . ?
C1 C2 H2 115(5) . . ?
C3 C2 H2 127(5) . . ?
N4 C3 C2 121.2(7) . . ?
N4 C3 H3 120(5) . . ?
C2 C3 H3 118(5) . . ?
N4 C5 N1 126.3(6) . . ?
N4 C5 C6 118.7(6) . . ?
N1 C5 C6 114.9(6) . . ?
N3 C6 N2 127.9(6) 7_557 . ?
N3 C6 C5 117.0(6) 7_557 . ?
N2 C6 C5 115.1(5) . . ?
C11 P1 C21 103.8(3) . . ?
C11 P1 C31 104.2(3) . . ?
C21 P1 C31 103.8(3) . . ?
C11 P1 Cu 105.9(2) . . ?
C21 P1 Cu 117.6(2) . . ?
C31 P1 Cu 119.8(3) . . ?
C16 C11 C12 118.7(7) . . ?
C16 C11 P1 118.7(6) . . ?
C12 C11 P1 122.1(6) . . ?
C13 C12 C11 120.5(8) . . ?
C13 C12 H12 125(5) . . ?
C11 C12 H12 114(5) . . ?
C12 C13 C14 120.4(8) . . ?
C12 C13 H13 124(5) . . ?
C14 C13 H13 114(5) . . ?
C15 C14 C13 119.4(8) . . ?
C15 C14 H14 114(8) . . ?
C13 C14 H14 125(8) . . ?
C14 C15 C16 120.7(8) . . ?
C14 C15 H15 128(5) . . ?
C16 C15 H15 111(5) . . ?
C15 C16 C11 120.2(8) . . ?
C15 C16 H16 129(5) . . ?
C11 C16 H16 111(5) . . ?
C26 C21 C22 118.1(7) . . ?
C26 C21 P1 118.9(6) . . ?
C22 C21 P1 123.0(6) . . ?
C23 C22 C21 120.9(8) . . ?
C23 C22 H22 124(5) . . ?
C21 C22 H22 115(5) . . ?
C24 C23 C22 120.0(8) . . ?
C24 C23 H23 124(5) . . ?
C22 C23 H23 116(5) . . ?
C23 C24 C25 120.5(8) . . ?
C23 C24 H24 123(7) . . ?
C25 C24 H24 117(7) . . ?
C24 C25 C26 119.3(8) . . ?
C24 C25 H25 129(6) . . ?
C26 C25 H25 112(6) . . ?
C21 C26 C25 121.2(8) . . ?
C21 C26 H26 116(5) . . ?
C25 C26 H26 123(5) . . ?
C36 C31 C32 118.8(7) . . ?
C36 C31 P1 123.4(6) . . ?
C32 C31 P1 117.8(5) . . ?
C31 C32 C33 121.0(8) . . ?
C31 C32 H32 122(5) . . ?
C33 C32 H32 116(5) . . ?
C34 C33 C32 119.6(9) . . ?
C34 C33 H33 129(6) . . ?
C32 C33 H33 111(6) . . ?
C33 C34 C35 119.1(9) . . ?
C33 C34 H34 119(6) . . ?
C35 C34 H34 120(6) . . ?
C34 C35 C36 121.8(9) . . ?
C34 C35 H35 115(7) . . ?
C36 C35 H35 123(7) . . ?
C31 C36 C35 119.5(9) . . ?
C31 C36 H36 126(6) . . ?
C35 C36 H36 115(6) . . ?
C61 P2 C41 108.0(3) . . ?
C61 P2 C51 104.4(3) . . ?
C41 P2 C51 100.9(3) . . ?
C61 P2 Cu 109.6(2) . . ?
C41 P2 Cu 116.1(3) . . ?
C51 P2 Cu 116.8(2) . . ?
C42 C41 C46 118.7(7) . . ?
C42 C41 P2 123.3(6) . . ?
C46 C41 P2 117.7(6) . . ?
C43 C42 C41 120.4(9) . . ?
C43 C42 H42 116(6) . . ?
C41 C42 H42 123(6) . . ?
C42 C43 C44 120.4(9) . . ?
C42 C43 H43 116(7) . . ?
C44 C43 H43 124(7) . . ?
C45 C44 C43 119.5(8) . . ?
C45 C44 H44 126(6) . . ?
C43 C44 H44 113(6) . . ?
C44 C45 C46 119.9(9) . . ?
C44 C45 H45 123(5) . . ?
C46 C45 H45 117(5) . . ?
C45 C46 C41 121.0(8) . . ?
C45 C46 H46 119(5) . . ?
C41 C46 H46 120(5) . . ?
C52 C51 C56 118.0(7) . . ?
C52 C51 P2 124.5(6) . . ?
C56 C51 P2 117.5(6) . . ?
C53 C52 C51 122.1(7) . . ?
C53 C52 H52 119(6) . . ?
C51 C52 H52 119(6) . . ?
C54 C53 C52 119.0(8) . . ?
C54 C53 H53 123(5) . . ?
C52 C53 H53 118(5) . . ?
C53 C54 C55 120.4(8) . . ?
C53 C54 H54 115(6) . . ?
C55 C54 H54 125(6) . . ?
C54 C55 C56 119.9(8) . . ?
C54 C55 H55 124(5) . . ?
C56 C55 H55 115(6) . . ?
C55 C56 C51 120.5(8) . . ?
C55 C56 H56 121(5) . . ?
C51 C56 H56 119(5) . . ?
C62 C61 C66 119.5(7) . . ?
C62 C61 P2 116.1(5) . . ?
C66 C61 P2 124.2(6) . . ?
C63 C62 C61 121.6(8) . . ?
C63 C62 H62 118(5) . . ?
C61 C62 H62 120(5) . . ?
C62 C63 C64 118.5(9) . . ?
C62 C63 H63 116(6) . . ?
C64 C63 H63 124(6) . . ?
C65 C64 C63 120.8(8) . . ?
C65 C64 H64 122(6) . . ?
C63 C64 H64 117(6) . . ?
C64 C65 C66 120.9(8) . . ?
C64 C65 H65 118(5) . . ?
C66 C65 H65 121(5) . . ?
C65 C66 C61 118.8(8) . . ?
C65 C66 H66 123(6) . . ?
C61 C66 H66 118(6) . . ?
Cl02 C01 Cl01 113.2(6) . . ?
Cl02 C01 H011 108.9 . . ?
Cl01 C01 H011 108.9 . . ?
Cl02 C01 H012 108.9 . . ?
Cl01 C01 H012 108.9 . . ?
H011 C01 H012 107.8 . . ?
F2 B F2 130.2(11) . 2_656 ?
F2 B F2A 151.5(10) . . ?
F2 B F2A 62.4(8) 2_656 . ?
F2 B F2A 62.4(8) . 2_656 ?
F2 B F2A 151.5(10) 2_656 2_656 ?
F2A B F2A 120.9(12) . 2_656 ?
F2 B F1A 52.1(9) . 2_656 ?
F2 B F1A 93.8(9) 2_656 2_656 ?
F2A B F1A 107.2(6) . 2_656 ?
F2A B F1A 110.2(6) 2_656 2_656 ?
F2 B F1A 93.8(9) . . ?
F2 B F1A 52.1(9) 2_656 . ?
F2A B F1A 110.2(6) . . ?
F2A B F1A 107.2(6) 2_656 . ?
F1A B F1A 98.8(10) 2_656 . ?
F2 B F1 106.4(5) . . ?
F2 B F1 106.3(5) 2_656 . ?
F2A B F1 47.9(9) . . ?
F2A B F1 90.6(8) 2_656 . ?
F1A B F1 86.9(7) 2_656 . ?
F1A B F1 157.7(8) . . ?
F2 B F1 106.3(5) . 2_656 ?
F2 B F1 106.4(5) 2_656 2_656 ?
F2A B F1 90.6(8) . 2_656 ?
F2A B F1 47.9(9) 2_656 2_656 ?
F1A B F1 157.7(8) 2_656 2_656 ?
F1A B F1 86.9(7) . 2_656 ?
F1 B F1 95.9(9) . 2_656 ?
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
Cu N2 1.994(5) . ?
Cu N1 2.133(6) . ?
Cu P1 2.225(2) . ?
Cu P2 2.238(2) . ?
N1 C1 1.332(9) . ?
N1 C5 1.346(8) . ?
N2 C6 1.327(8) . ?
N2 N3 1.380(7) . ?
N3 C6 1.321(8) 7_557 ?
N4 C5 1.319(9) . ?
N4 C3 1.322(9) . ?
C1 C2 1.353(11) . ?
C1 H1 1.05(8) . ?
C2 C3 1.386(10) . ?
C2 H2 0.89(8) . ?
C3 H3 0.94(8) . ?
C5 C6 1.470(9) . ?
C6 N3 1.321(8) 7_557 ?
P1 C11 1.802(8) . ?
P1 C21 1.816(7) . ?
P1 C31 1.825(7) . ?
C11 C16 1.378(11) . ?
C11 C12 1.382(10) . ?
C12 C13 1.365(11) . ?
C12 H12 0.87(8) . ?
C13 C14 1.370(13) . ?
C13 H13 0.96(8) . ?
C14 C15 1.365(13) . ?
C14 H14 0.73(10) . ?
C15 C16 1.371(11) . ?
C15 H15 1.01(9) . ?
C16 H16 0.89(8) . ?
C21 C26 1.368(10) . ?
C21 C22 1.380(11) . ?
C22 C23 1.368(11) . ?
C22 H22 0.94(8) . ?
C23 C24 1.356(12) . ?
C23 H23 0.94(9) . ?
C24 C25 1.363(13) . ?
C24 H24 0.81(9) . ?
C25 C26 1.381(11) . ?
C25 H25 0.93(9) . ?
C26 H26 0.88(8) . ?
C31 C36 1.358(11) . ?
C31 C32 1.369(10) . ?
C32 C33 1.383(10) . ?
C32 H32 0.88(8) . ?
C33 C34 1.348(14) . ?
C33 H33 0.86(9) . ?
C34 C35 1.356(15) . ?
C34 H34 0.95(9) . ?
C35 C36 1.372(12) . ?
C35 H35 0.92(10) . ?
C36 H36 0.89(10) . ?
P2 C61 1.810(7) . ?
P2 C41 1.814(7) . ?
P2 C51 1.824(7) . ?
C41 C42 1.373(11) . ?
C41 C46 1.380(11) . ?
C42 C43 1.371(12) . ?
C42 H42 0.91(8) . ?
C43 C44 1.388(14) . ?
C43 H43 0.84(9) . ?
C44 C45 1.361(13) . ?
C44 H44 0.90(9) . ?
C45 C46 1.379(10) . ?
C45 H45 1.05(9) . ?
C46 H46 0.94(8) . ?
C51 C52 1.372(10) . ?
C51 C56 1.378(10) . ?
C52 C53 1.369(11) . ?
C52 H52 0.77(8) . ?
C53 C54 1.363(11) . ?
C53 H53 1.01(8) . ?
C54 C55 1.371(12) . ?
C54 H54 0.88(8) . ?
C55 C56 1.376(11) . ?
C55 H55 0.92(9) . ?
C56 H56 0.94(8) . ?
C61 C62 1.368(11) . ?
C61 C66 1.396(10) . ?
C62 C63 1.359(11) . ?
C62 H62 0.92(8) . ?
C63 C64 1.386(13) . ?
C63 H63 0.84(8) . ?
C64 C65 1.356(13) . ?
C64 H64 0.86(9) . ?
C65 C66 1.368(12) . ?
C65 H65 1.05(9) . ?
C66 H66 0.88(8) . ?
C01 Cl02 1.689(10) . ?
C01 Cl01 1.717(10) . ?
C01 H011 0.9700 . ?
C01 H012 0.9700 . ?
B F2 1.304(8) . ?
B F2 1.304(8) 2_656 ?
B F2A 1.305(10) . ?
B F2A 1.305(10) 2_656 ?
B F1A 1.393(10) 2_656 ?
B F1A 1.393(10) . ?
B F1 1.406(9) . ?
B F1 1.406(9) 2_656 ?
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
N2 Cu N1 C1 171.9(7) . . . . ?
P1 Cu N1 C1 -74.9(7) . . . . ?
P2 Cu N1 C1 61.8(7) . . . . ?
N2 Cu N1 C5 8.3(5) . . . . ?
P1 Cu N1 C5 121.4(4) . . . . ?
P2 Cu N1 C5 -101.8(5) . . . . ?
N1 Cu N2 C6 0.1(5) . . . . ?
P1 Cu N2 C6 -110.8(5) . . . . ?
P2 Cu N2 C6 101.0(5) . . . . ?
N1 Cu N2 N3 172.1(6) . . . . ?
P1 Cu N2 N3 61.2(5) . . . . ?
P2 Cu N2 N3 -87.0(5) . . . . ?
C6 N2 N3 C6 1.1(10) . . . 7_557 ?
Cu N2 N3 C6 -170.9(5) . . . 7_557 ?
C5 N1 C1 C2 0.3(11) . . . . ?
Cu N1 C1 C2 -162.8(6) . . . . ?
N1 C1 C2 C3 2.5(12) . . . . ?
C5 N4 C3 C2 1.8(11) . . . . ?
C1 C2 C3 N4 -3.6(13) . . . . ?
C3 N4 C5 N1 1.2(11) . . . . ?
C3 N4 C5 C6 179.7(7) . . . . ?
C1 N1 C5 N4 -2.3(11) . . . . ?
Cu N1 C5 N4 163.9(6) . . . . ?
C1 N1 C5 C6 179.2(6) . . . . ?
Cu N1 C5 C6 -14.6(7) . . . . ?
N3 N2 C6 N3 -1.3(12) . . . 7_557 ?
Cu N2 C6 N3 171.3(6) . . . 7_557 ?
N3 N2 C6 C5 179.6(6) . . . . ?
Cu N2 C6 C5 -7.9(8) . . . . ?
N4 C5 C6 N3 17.4(10) . . . 7_557 ?
N1 C5 C6 N3 -164.0(6) . . . 7_557 ?
N4 C5 C6 N2 -163.3(6) . . . . ?
N1 C5 C6 N2 15.3(9) . . . . ?
N2 Cu P1 C11 118.2(3) . . . . ?
N1 Cu P1 C11 29.8(3) . . . . ?
P2 Cu P1 C11 -97.6(3) . . . . ?
N2 Cu P1 C21 2.8(3) . . . . ?
N1 Cu P1 C21 -85.6(3) . . . . ?
P2 Cu P1 C21 147.1(3) . . . . ?
N2 Cu P1 C31 -124.6(3) . . . . ?
N1 Cu P1 C31 146.9(3) . . . . ?
P2 Cu P1 C31 19.6(3) . . . . ?
C21 P1 C11 C16 48.9(7) . . . . ?
C31 P1 C11 C16 157.3(6) . . . . ?
Cu P1 C11 C16 -75.5(6) . . . . ?
C21 P1 C11 C12 -139.2(6) . . . . ?
C31 P1 C11 C12 -30.8(7) . . . . ?
Cu P1 C11 C12 96.4(6) . . . . ?
C16 C11 C12 C13 1.7(12) . . . . ?
P1 C11 C12 C13 -170.2(6) . . . . ?
C11 C12 C13 C14 -2.7(13) . . . . ?
C12 C13 C14 C15 2.4(14) . . . . ?
C13 C14 C15 C16 -1.1(14) . . . . ?
C14 C15 C16 C11 0.1(13) . . . . ?
C12 C11 C16 C15 -0.4(12) . . . . ?
P1 C11 C16 C15 171.8(7) . . . . ?
C11 P1 C21 C26 -148.7(6) . . . . ?
C31 P1 C21 C26 102.6(6) . . . . ?
Cu P1 C21 C26 -32.2(7) . . . . ?
C11 P1 C21 C22 30.5(7) . . . . ?
C31 P1 C21 C22 -78.2(7) . . . . ?
Cu P1 C21 C22 147.0(5) . . . . ?
C26 C21 C22 C23 -0.7(11) . . . . ?
P1 C21 C22 C23 -179.9(6) . . . . ?
C21 C22 C23 C24 1.8(12) . . . . ?
C22 C23 C24 C25 -2.4(13) . . . . ?
C23 C24 C25 C26 1.9(13) . . . . ?
C22 C21 C26 C25 0.2(12) . . . . ?
P1 C21 C26 C25 179.4(6) . . . . ?
C24 C25 C26 C21 -0.8(13) . . . . ?
C11 P1 C31 C36 -77.2(8) . . . . ?
C21 P1 C31 C36 31.2(8) . . . . ?
Cu P1 C31 C36 164.8(7) . . . . ?
C11 P1 C31 C32 105.7(6) . . . . ?
C21 P1 C31 C32 -145.9(6) . . . . ?
Cu P1 C31 C32 -12.3(7) . . . . ?
C36 C31 C32 C33 0.1(12) . . . . ?
P1 C31 C32 C33 177.3(6) . . . . ?
C31 C32 C33 C34 -0.9(13) . . . . ?
C32 C33 C34 C35 3.0(15) . . . . ?
C33 C34 C35 C36 -4.4(17) . . . . ?
C32 C31 C36 C35 -1.4(14) . . . . ?
P1 C31 C36 C35 -178.4(8) . . . . ?
C34 C35 C36 C31 3.6(17) . . . . ?
N2 Cu P2 C61 75.6(3) . . . . ?
N1 Cu P2 C61 159.1(3) . . . . ?
P1 Cu P2 C61 -69.7(3) . . . . ?
N2 Cu P2 C41 -161.7(3) . . . . ?
N1 Cu P2 C41 -78.2(3) . . . . ?
P1 Cu P2 C41 53.0(3) . . . . ?
N2 Cu P2 C51 -42.8(3) . . . . ?
N1 Cu P2 C51 40.7(3) . . . . ?
P1 Cu P2 C51 171.9(3) . . . . ?
C61 P2 C41 C42 -58.6(7) . . . . ?
C51 P2 C41 C42 50.6(7) . . . . ?
Cu P2 C41 C42 177.9(6) . . . . ?
C61 P2 C41 C46 127.0(6) . . . . ?
C51 P2 C41 C46 -123.8(6) . . . . ?
Cu P2 C41 C46 3.5(7) . . . . ?
C46 C41 C42 C43 -0.5(12) . . . . ?
P2 C41 C42 C43 -174.9(7) . . . . ?
C41 C42 C43 C44 1.0(13) . . . . ?
C42 C43 C44 C45 -0.9(13) . . . . ?
C43 C44 C45 C46 0.2(13) . . . . ?
C44 C45 C46 C41 0.3(12) . . . . ?
C42 C41 C46 C45 -0.1(12) . . . . ?
P2 C41 C46 C45 174.5(6) . . . . ?
C61 P2 C51 C52 -8.5(7) . . . . ?
C41 P2 C51 C52 -120.5(7) . . . . ?
Cu P2 C51 C52 112.6(6) . . . . ?
C61 P2 C51 C56 171.9(6) . . . . ?
C41 P2 C51 C56 59.9(7) . . . . ?
Cu P2 C51 C56 -66.9(6) . . . . ?
C56 C51 C52 C53 0.8(12) . . . . ?
P2 C51 C52 C53 -178.8(6) . . . . ?
C51 C52 C53 C54 -0.6(12) . . . . ?
C52 C53 C54 C55 0.2(13) . . . . ?
C53 C54 C55 C56 0.0(14) . . . . ?
C54 C55 C56 C51 0.1(14) . . . . ?
C52 C51 C56 C55 -0.5(12) . . . . ?
P2 C51 C56 C55 179.1(7) . . . . ?
C41 P2 C61 C62 178.5(6) . . . . ?
C51 P2 C61 C62 71.7(6) . . . . ?
Cu P2 C61 C62 -54.1(6) . . . . ?
C41 P2 C61 C66 -5.7(7) . . . . ?
C51 P2 C61 C66 -112.5(7) . . . . ?
Cu P2 C61 C66 121.7(6) . . . . ?
C66 C61 C62 C63 1.9(12) . . . . ?
P2 C61 C62 C63 177.9(6) . . . . ?
C61 C62 C63 C64 -1.6(13) . . . . ?
C62 C63 C64 C65 -0.3(13) . . . . ?
C63 C64 C65 C66 1.8(14) . . . . ?
C64 C65 C66 C61 -1.5(13) . . . . ?
C62 C61 C66 C65 -0.4(12) . . . . ?
P2 C61 C66 C65 -176.0(6) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168337381
