#------------------------------------------------------------------------------
#$Date: 2025-08-21 14:03:24 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301848 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/60/7026087.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_7026087
loop_
_publ_author_name
'Linfoot, Charlotte L.'
'Richardson, Patricia'
'Hewat, Tracy E.'
'Moudam, Omar'
'Forde, Michael M.'
'Collins, Anna'
'White, Fraser'
'Robertson, Neil'
_publ_section_related_literature
;
?
;
_publ_section_title
;
 Substituted [Cu(I)(POP)(bipyridyl)] and related complexes: synthesis,
 structure, properties and applications to dye-sensitised solar cells.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8945
_journal_page_last               8956
_journal_paper_doi               10.1039/c0dt00190b
_journal_volume                  39
_journal_year                    2010
_chemical_compound_source        'Omar Moudam, MO66'
_chemical_formula_moiety         'C80 H62 Cu2 N4 O2 P4, 2(C3 H6 O), 2(B F4)'
_chemical_formula_sum            'C86 H74 B2 Cu2 F8 N4 O4 P4'
_chemical_formula_weight         1652.15
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             08-03-25
_audit_creation_method           CRYSTALS_ver_12.85
_cell_angle_alpha                108.665(1)
_cell_angle_beta                 105.605(1)
_cell_angle_gamma                97.186(1)
_cell_formula_units_Z            1
_cell_length_a                   11.3321(2)
_cell_length_b                   13.2821(3)
_cell_length_c                   14.2188(3)
_cell_measurement_reflns_used    9919
_cell_measurement_temperature    150
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2
_cell_volume                     1899.81(7)
_computing_cell_refinement       'SAINT (Siemens ,1995)'
_computing_data_collection       'SMART (Siemens, 1993)'
_computing_data_reduction        'SAINT (Siemens ,1995)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device       'Bruker SMART'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            27104
_diffrn_reflns_theta_full        27.651
_diffrn_reflns_theta_max         30.056
_diffrn_reflns_theta_min         1.918
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.719
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            orange-yellow
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhomb
_exptl_crystal_F_000             850
_exptl_crystal_recrystallization_method
;
?
;
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.73
_refine_diff_density_min         -0.76
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0479
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         10259
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0537
_refine_ls_shift/su_max          0.000708
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[σ²(F²) + ( 0.03P)² + 1.31P]
,where P=(max(Fo²,0) + 2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1255
_refine_ls_wR_factor_gt          0.1160
_refine_ls_wR_factor_ref         0.1255
_reflns_limit_h_max              14
_reflns_limit_h_min              -15
_reflns_limit_k_max              17
_reflns_limit_k_min              -18
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                8417
_reflns_number_total             10287
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0715
_oxford_refine_ls_scale          0.4614(5)
_oxford_reflns_number_all        10259
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 'nr8006 in P-1'
_cod_data_source_file            c0dt00190b.txt
_cod_data_source_block           NR8006
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7026087
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
Cu1 Cu 0.08908(3) 0.67957(3) 0.68851(2) 0.0175 1.0000 Uani .
P1 P 0.15759(6) 0.71957(5) 0.86051(5) 0.0178 1.0000 Uani .
P2 P 0.05166(6) 0.82101(5) 0.63520(5) 0.0185 1.0000 Uani .
C5 C 0.2976(2) 0.6789(2) 0.9205(2) 0.0205 1.0000 Uani .
C6 C 0.3855(3) 0.6610(2) 0.8682(2) 0.0285 1.0000 Uani .
C7 C 0.4982(3) 0.6377(3) 0.9139(3) 0.0354 1.0000 Uani .
C8 C 0.5226(3) 0.6313(3) 1.0127(3) 0.0377 1.0000 Uani .
C9 C 0.4351(3) 0.6468(3) 1.0640(3) 0.0365 1.0000 Uani .
C10 C 0.3231(3) 0.6711(2) 1.0190(2) 0.0275 1.0000 Uani .
C11 C 0.0399(2) 0.6697(2) 0.91033(19) 0.0193 1.0000 Uani .
C12 C -0.0322(3) 0.5631(2) 0.8536(2) 0.0245 1.0000 Uani .
C13 C -0.1238(3) 0.5193(2) 0.8873(2) 0.0307 1.0000 Uani .
C14 C -0.1443(3) 0.5829(3) 0.9773(3) 0.0330 1.0000 Uani .
C15 C -0.0737(3) 0.6886(3) 1.0335(3) 0.0329 1.0000 Uani .
C16 C 0.0182(3) 0.7320(2) 1.0008(2) 0.0274 1.0000 Uani .
C17 C 0.2010(2) 0.8674(2) 0.92712(19) 0.0181 1.0000 Uani .
C18 C 0.3231(3) 0.9258(2) 0.9941(2) 0.0216 1.0000 Uani .
C19 C 0.3562(3) 1.0392(2) 1.0289(2) 0.0253 1.0000 Uani .
C20 C 0.2689(3) 1.0956(2) 0.9976(2) 0.0266 1.0000 Uani .
C21 C 0.1470(3) 1.0400(2) 0.9325(2) 0.0241 1.0000 Uani .
C22 C 0.1143(2) 0.9271(2) 0.89819(18) 0.0180 1.0000 Uani .
C35 C -0.0126(3) 0.7652(2) 0.49197(19) 0.0216 1.0000 Uani .
C36 C 0.0618(3) 0.7711(3) 0.4294(2) 0.0304 1.0000 Uani .
C37 C 0.0136(3) 0.7138(3) 0.3210(2) 0.0403 1.0000 Uani .
C38 C -0.1072(3) 0.6495(3) 0.2758(2) 0.0384 1.0000 Uani .
C39 C -0.1822(3) 0.6426(3) 0.3365(2) 0.0316 1.0000 Uani .
C40 C -0.1352(3) 0.7007(2) 0.4447(2) 0.0267 1.0000 Uani .
C29 C 0.1917(3) 0.9267(2) 0.66959(19) 0.0204 1.0000 Uani .
C30 C 0.3083(3) 0.9038(2) 0.7037(2) 0.0270 1.0000 Uani .
C31 C 0.4193(3) 0.9804(3) 0.7313(2) 0.0317 1.0000 Uani .
C32 C 0.4140(3) 1.0823(3) 0.7283(3) 0.0362 1.0000 Uani .
C33 C 0.2984(3) 1.1072(3) 0.6964(3) 0.0441 1.0000 Uani .
C34 C 0.1877(3) 1.0302(3) 0.6668(3) 0.0340 1.0000 Uani .
C28 C -0.0617(2) 0.8969(2) 0.6733(2) 0.0199 1.0000 Uani .
C27 C -0.1329(3) 0.9444(2) 0.6103(2) 0.0252 1.0000 Uani .
C26 C -0.2145(3) 1.0053(2) 0.6438(2) 0.0287 1.0000 Uani .
C25 C -0.2298(3) 1.0171(3) 0.7403(2) 0.0304 1.0000 Uani .
C24 C -0.1615(3) 0.9691(2) 0.8040(2) 0.0257 1.0000 Uani .
C23 C -0.0768(2) 0.9119(2) 0.7704(2) 0.0201 1.0000 Uani .
O1 O -0.00616(17) 0.86646(15) 0.83530(13) 0.0196 1.0000 Uani .
C1 C 0.0624(2) 0.5080(2) 0.49340(19) 0.0171 1.0000 Uani .
N1 N 0.1555(2) 0.58547(17) 0.57275(16) 0.0177 1.0000 Uani .
C4 C 0.2694(3) 0.5955(2) 0.5607(2) 0.0242 1.0000 Uani .
C3 C 0.2890(3) 0.5292(2) 0.4717(2) 0.0254 1.0000 Uani .
C2 C 0.1869(3) 0.4536(2) 0.3935(2) 0.0220 1.0000 Uani .
N2 N 0.0723(2) 0.44189(17) 0.40362(16) 0.0176 1.0000 Uani .
B47 B 0.3932(3) 0.3054(3) 0.3035(3) 0.0311 1.0000 Uani .
F48 F 0.4610(2) 0.41189(17) 0.3355(2) 0.0606 1.0000 Uani .
F49 F 0.28621(18) 0.28649(18) 0.22133(15) 0.0429 1.0000 Uani .
F50 F 0.46898(18) 0.23416(15) 0.27407(16) 0.0409 1.0000 Uani .
F51 F 0.3612(3) 0.2935(2) 0.38738(18) 0.0638 1.0000 Uani .
C52 C 0.5861(3) 0.2552(3) 0.6232(3) 0.0367 1.0000 Uani .
C53 C 0.5085(4) 0.3369(3) 0.6437(3) 0.0509 1.0000 Uani .
C54 C 0.5396(5) 0.1670(4) 0.5171(3) 0.0622 1.0000 Uani .
O55 O 0.6804(3) 0.2589(3) 0.6891(2) 0.0665 1.0000 Uani .
H291 H 0.3134 0.8359 0.7072 0.0310 1.0000 Uiso R
H301 H 0.4972 0.9621 0.7513 0.0373 1.0000 Uiso R
H311 H 0.4878 1.1332 0.7464 0.0423 1.0000 Uiso R
H321 H 0.2944 1.1759 0.6951 0.0542 1.0000 Uiso R
H331 H 0.1098 1.0483 0.6455 0.0442 1.0000 Uiso R
H271 H -0.1868 0.6970 0.4852 0.0328 1.0000 Uiso R
H261 H -0.2640 0.5988 0.3056 0.0337 1.0000 Uiso R
H251 H -0.1384 0.6103 0.2037 0.0441 1.0000 Uiso R
H241 H 0.0637 0.7189 0.2801 0.0491 1.0000 Uiso R
H231 H 0.1448 0.8136 0.4603 0.0356 1.0000 Uiso R
H351 H -0.1255 0.9360 0.5455 0.0317 1.0000 Uiso R
H361 H -0.2607 1.0373 0.6005 0.0347 1.0000 Uiso R
H371 H -0.2870 1.0567 0.7616 0.0367 1.0000 Uiso R
H381 H -0.1732 0.9746 0.8671 0.0313 1.0000 Uiso R
H111 H -0.0171 0.5221 0.7939 0.0282 1.0000 Uiso R
H121 H -0.1708 0.4488 0.8490 0.0352 1.0000 Uiso R
H131 H -0.2057 0.5543 1.0005 0.0429 1.0000 Uiso R
H141 H -0.0885 0.7301 1.0934 0.0440 1.0000 Uiso R
H151 H 0.0655 0.8040 1.0385 0.0344 1.0000 Uiso R
H51 H 0.3703 0.6665 0.8028 0.0339 1.0000 Uiso R
H61 H 0.5570 0.6264 0.8787 0.0416 1.0000 Uiso R
H71 H 0.5987 0.6160 1.0444 0.0434 1.0000 Uiso R
H81 H 0.4513 0.6403 1.1294 0.0442 1.0000 Uiso R
H91 H 0.2657 0.6812 1.0538 0.0338 1.0000 Uiso R
H171 H 0.3830 0.8880 1.0153 0.0250 1.0000 Uiso R
H181 H 0.4383 1.0758 1.0733 0.0282 1.0000 Uiso R
H191 H 0.2901 1.1716 1.0213 0.0299 1.0000 Uiso R
H201 H 0.0876 1.0781 0.9124 0.0278 1.0000 Uiso R
H431 H 0.3369 0.6483 0.6142 0.0269 1.0000 Uiso R
H441 H 0.3686 0.5350 0.4654 0.0294 1.0000 Uiso R
H451 H 0.1970 0.4087 0.3337 0.0264 1.0000 Uiso R
H531 H 0.4745 0.3520 0.5822 0.0868 1.0000 Uiso R
H533 H 0.4407 0.3071 0.6608 0.0870 1.0000 Uiso R
H532 H 0.5579 0.4017 0.7000 0.0871 1.0000 Uiso R
H542 H 0.5272 0.1974 0.4639 0.0852 1.0000 Uiso R
H541 H 0.4607 0.1253 0.5098 0.0855 1.0000 Uiso R
H543 H 0.5971 0.1215 0.5104 0.0849 1.0000 Uiso R
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
B 0.0013 0.0007 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cu 0.3201 1.2651 13.3380 3.5828 7.1676 0.2470 5.6158 11.3966 1.6735 64.8126
1.1910 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476 0.2776
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645 1.1149
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 2_566 Cu1 P1 . 119.24(6) yes
N2 2_566 Cu1 P2 . 102.75(6) yes
P1 . Cu1 P2 . 116.30(3) yes
N2 2_566 Cu1 N1 . 80.18(8) yes
P1 . Cu1 N1 . 128.91(6) yes
P2 . Cu1 N1 . 102.14(6) yes
Cu1 . P1 C5 . 120.24(9) yes
Cu1 . P1 C11 . 113.79(9) yes
C5 . P1 C11 . 104.08(12) yes
Cu1 . P1 C17 . 108.78(8) yes
C5 . P1 C17 . 102.52(12) yes
C11 . P1 C17 . 106.08(12) yes
Cu1 . P2 C35 . 107.54(9) yes
Cu1 . P2 C29 . 114.44(9) yes
C35 . P2 C29 . 106.10(12) yes
Cu1 . P2 C28 . 120.35(9) yes
C35 . P2 C28 . 103.14(12) yes
C29 . P2 C28 . 103.93(12) yes
P1 . C5 C6 . 118.6(2) yes
P1 . C5 C10 . 122.3(2) yes
C6 . C5 C10 . 119.0(3) yes
C5 . C6 C7 . 120.9(3) yes
C5 . C6 H51 . 120.2 no
C7 . C6 H51 . 118.9 no
C6 . C7 C8 . 119.2(3) yes
C6 . C7 H61 . 120.5 no
C8 . C7 H61 . 120.3 no
C7 . C8 C9 . 120.2(3) yes
C7 . C8 H71 . 119.8 no
C9 . C8 H71 . 119.9 no
C8 . C9 C10 . 120.6(3) yes
C8 . C9 H81 . 119.6 no
C10 . C9 H81 . 119.7 no
C5 . C10 C9 . 119.9(3) yes
C5 . C10 H91 . 120.2 no
C9 . C10 H91 . 119.9 no
P1 . C11 C12 . 117.4(2) yes
P1 . C11 C16 . 123.6(2) yes
C12 . C11 C16 . 119.0(2) yes
C11 . C12 C13 . 120.6(3) yes
C11 . C12 H111 . 118.6 no
C13 . C12 H111 . 120.8 no
C12 . C13 C14 . 119.5(3) yes
C12 . C13 H121 . 119.7 no
C14 . C13 H121 . 120.7 no
C13 . C14 C15 . 120.2(3) yes
C13 . C14 H131 . 120.2 no
C15 . C14 H131 . 119.6 no
C14 . C15 C16 . 120.4(3) yes
C14 . C15 H141 . 119.3 no
C16 . C15 H141 . 120.4 no
C11 . C16 C15 . 120.3(3) yes
C11 . C16 H151 . 119.2 no
C15 . C16 H151 . 120.4 no
P1 . C17 C18 . 123.3(2) yes
P1 . C17 C22 . 118.15(19) yes
C18 . C17 C22 . 117.8(2) yes
C17 . C18 C19 . 120.7(3) yes
C17 . C18 H171 . 119.7 no
C19 . C18 H171 . 119.6 no
C18 . C19 C20 . 120.1(3) yes
C18 . C19 H181 . 118.8 no
C20 . C19 H181 . 121.1 no
C19 . C20 C21 . 120.3(3) yes
C19 . C20 H191 . 120.6 no
C21 . C20 H191 . 119.1 no
C20 . C21 C22 . 119.4(3) yes
C20 . C21 H201 . 120.4 no
C22 . C21 H201 . 120.2 no
C17 . C22 C21 . 121.6(2) yes
C17 . C22 O1 . 115.8(2) yes
C21 . C22 O1 . 122.6(2) yes
P2 . C35 C36 . 122.2(2) yes
P2 . C35 C40 . 118.1(2) yes
C36 . C35 C40 . 119.0(3) yes
C35 . C36 C37 . 120.2(3) yes
C35 . C36 H231 . 119.9 no
C37 . C36 H231 . 119.9 no
C36 . C37 C38 . 120.0(3) yes
C36 . C37 H241 . 119.4 no
C38 . C37 H241 . 120.5 no
C37 . C38 C39 . 120.6(3) yes
C37 . C38 H251 . 119.7 no
C39 . C38 H251 . 119.7 no
C38 . C39 C40 . 119.7(3) yes
C38 . C39 H261 . 120.3 no
C40 . C39 H261 . 119.9 no
C35 . C40 C39 . 120.5(3) yes
C35 . C40 H271 . 120.1 no
C39 . C40 H271 . 119.4 no
P2 . C29 C30 . 117.9(2) yes
P2 . C29 C34 . 123.5(2) yes
C30 . C29 C34 . 118.6(3) yes
C29 . C30 C31 . 121.2(3) yes
C29 . C30 H291 . 120.2 no
C31 . C30 H291 . 118.6 no
C30 . C31 C32 . 119.6(3) yes
C30 . C31 H301 . 119.8 no
C32 . C31 H301 . 120.6 no
C31 . C32 C33 . 119.9(3) yes
C31 . C32 H311 . 119.7 no
C33 . C32 H311 . 120.4 no
C32 . C33 C34 . 120.6(3) yes
C32 . C33 H321 . 120.2 no
C34 . C33 H321 . 119.2 no
C29 . C34 C33 . 120.1(3) yes
C29 . C34 H331 . 120.2 no
C33 . C34 H331 . 119.7 no
P2 . C28 C27 . 122.8(2) yes
P2 . C28 C23 . 119.49(19) yes
C27 . C28 C23 . 117.7(2) yes
C28 . C27 C26 . 121.1(3) yes
C28 . C27 H351 . 120.0 no
C26 . C27 H351 . 118.8 no
C27 . C26 C25 . 120.0(3) yes
C27 . C26 H361 . 119.7 no
C25 . C26 H361 . 120.2 no
C26 . C25 C24 . 120.0(3) yes
C26 . C25 H371 . 119.5 no
C24 . C25 H371 . 120.4 no
C25 . C24 C23 . 118.9(3) yes
C25 . C24 H381 . 120.5 no
C23 . C24 H381 . 120.6 no
C28 . C23 C24 . 122.2(2) yes
C28 . C23 O1 . 118.9(2) yes
C24 . C23 O1 . 118.9(2) yes
C23 . O1 C22 . 116.42(19) yes
C1 2_566 C1 N1 . 117.1(3) yes
C1 2_566 C1 N2 . 116.8(3) yes
N1 . C1 N2 . 126.1(2) yes
C1 . N1 Cu1 . 111.86(16) yes
C1 . N1 C4 . 116.0(2) yes
Cu1 . N1 C4 . 131.86(18) yes
N1 . C4 C3 . 121.8(2) yes
N1 . C4 H431 . 118.7 no
C3 . C4 H431 . 119.4 no
C4 . C3 C2 . 117.8(2) yes
C4 . C3 H441 . 121.1 no
C2 . C3 H441 . 121.1 no
C3 . C2 N2 . 121.5(2) yes
C3 . C2 H451 . 119.7 no
N2 . C2 H451 . 118.7 no
C1 . N2 C2 . 116.7(2) yes
C1 . N2 Cu1 2_566 113.09(16) yes
C2 . N2 Cu1 2_566 129.47(17) yes
F48 . B47 F49 . 109.2(3) yes
F48 . B47 F50 . 108.7(3) yes
F49 . B47 F50 . 111.0(3) yes
F48 . B47 F51 . 108.2(3) yes
F49 . B47 F51 . 109.7(3) yes
F50 . B47 F51 . 110.1(3) yes
C53 . C52 C54 . 116.5(3) yes
C53 . C52 O55 . 122.0(4) yes
C54 . C52 O55 . 121.5(4) yes
C52 . C53 H531 . 110.0 no
C52 . C53 H533 . 108.6 no
H531 . C53 H533 . 108.0 no
C52 . C53 H532 . 110.0 no
H531 . C53 H532 . 110.3 no
H533 . C53 H532 . 109.9 no
C52 . C54 H542 . 110.4 no
C52 . C54 H541 . 107.5 no
H542 . C54 H541 . 108.7 no
C52 . C54 H543 . 110.3 no
H542 . C54 H543 . 110.3 no
H541 . C54 H543 . 109.6 no
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 N2 2_566 2.070(2) yes
Cu1 P1 . 2.2158(7) yes
Cu1 P2 . 2.2851(7) yes
Cu1 N1 . 2.103(2) yes
P1 C5 . 1.821(3) yes
P1 C11 . 1.819(3) yes
P1 C17 . 1.820(3) yes
P2 C35 . 1.824(3) yes
P2 C29 . 1.821(3) yes
P2 C28 . 1.819(3) yes
C5 C6 . 1.395(4) yes
C5 C10 . 1.393(4) yes
C6 C7 . 1.390(4) yes
C6 H51 . 0.927 no
C7 C8 . 1.389(5) yes
C7 H61 . 0.935 no
C8 C9 . 1.379(5) yes
C8 H71 . 0.939 no
C9 C10 . 1.387(4) yes
C9 H81 . 0.932 no
C10 H91 . 0.916 no
C11 C12 . 1.395(4) yes
C11 C16 . 1.393(4) yes
C12 C13 . 1.392(4) yes
C12 H111 . 0.923 no
C13 C14 . 1.386(4) yes
C13 H121 . 0.923 no
C14 C15 . 1.381(4) yes
C14 H131 . 0.936 no
C15 C16 . 1.384(4) yes
C15 H141 . 0.925 no
C16 H151 . 0.937 no
C17 C18 . 1.405(4) yes
C17 C22 . 1.396(3) yes
C18 C19 . 1.391(4) yes
C18 H171 . 0.936 no
C19 C20 . 1.379(4) yes
C19 H181 . 0.935 no
C20 C21 . 1.389(4) yes
C20 H191 . 0.931 no
C21 C22 . 1.385(4) yes
C21 H201 . 0.931 no
C22 O1 . 1.385(3) yes
C35 C36 . 1.393(4) yes
C35 C40 . 1.395(4) yes
C36 C37 . 1.394(4) yes
C36 H231 . 0.939 no
C37 C38 . 1.379(5) yes
C37 H241 . 0.927 no
C38 C39 . 1.380(5) yes
C38 H251 . 0.929 no
C39 C40 . 1.393(4) yes
C39 H261 . 0.935 no
C40 H271 . 0.933 no
C29 C30 . 1.387(4) yes
C29 C34 . 1.393(4) yes
C30 C31 . 1.390(4) yes
C30 H291 . 0.927 no
C31 C32 . 1.375(4) yes
C31 H301 . 0.939 no
C32 C33 . 1.384(5) yes
C32 H311 . 0.924 no
C33 C34 . 1.385(4) yes
C33 H321 . 0.925 no
C34 H331 . 0.941 no
C28 C27 . 1.398(3) yes
C28 C23 . 1.391(3) yes
C27 C26 . 1.382(4) yes
C27 H351 . 0.920 no
C26 C25 . 1.391(4) yes
C26 H361 . 0.940 no
C25 C24 . 1.393(4) yes
C25 H371 . 0.936 no
C24 C23 . 1.387(4) yes
C24 H381 . 0.924 no
C23 O1 . 1.392(3) yes
C1 C1 2_566 1.474(5) yes
C1 N1 . 1.338(3) yes
C1 N2 . 1.341(3) yes
N1 C4 . 1.343(3) yes
C4 C3 . 1.382(4) yes
C4 H431 . 0.931 no
C3 C2 . 1.373(4) yes
C3 H441 . 0.927 no
C2 N2 . 1.339(3) yes
C2 H451 . 0.915 no
B47 F48 . 1.389(4) yes
B47 F49 . 1.368(4) yes
B47 F50 . 1.397(4) yes
B47 F51 . 1.384(4) yes
C52 C53 . 1.487(5) yes
C52 C54 . 1.487(5) yes
C52 O55 . 1.201(4) yes
C53 H531 . 0.951 no
C53 H533 . 0.945 no
C53 H532 . 0.945 no
C54 H542 . 0.953 no
C54 H541 . 0.952 no
C54 H543 . 0.946 no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168348021
