#------------------------------------------------------------------------------
#$Date: 2025-08-22 23:12:46 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301866 $
#$URL: svn://www.crystallography.net/cod/cif/7/23/47/7234719.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_7234719
loop_
_publ_author_name
'Sarah Keller'
'Antonio Pertegas'
'Giulia Longo'
'Laura Martinez'
'Jesus Cerda'
'Jose M. Junquera-Hernandez'
'Alessandro Prescimone'
'Edwin C. Constable'
'Catherine E. Housecroft'
'Enrique Orti'
'Henk J. Bolink'
_publ_section_title
;
 Shine bright or live long: substituent effects in [Cu(N/Ν)(P/Π)]+-based
 light-emitting electrochemical cells where N/Ν is a 6-substituted
 2,2'-bipyridine
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              3857
_journal_page_last               3871
_journal_paper_doi               10.1039/C5TC03725E
_journal_volume                  4
_journal_year                    2016
_chemical_absolute_configuration .
_chemical_compound_source        'Sarah Keller'
_chemical_formula_moiety         'C55 H44 Cu1 F6 N2 O1 P3'
_chemical_formula_sum            'C55 H44 Cu F6 N2 O P3'
_chemical_formula_weight         1019.42
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_cell_angle_alpha                90
_cell_angle_beta                 98.762(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1842(7)
_cell_length_b                   29.746(2)
_cell_length_c                   16.1630(12)
_cell_measurement_reflns_used    9792
_cell_measurement_temperature    123
_cell_measurement_theta_max      70
_cell_measurement_theta_min      3
_cell_volume                     4839.3(6)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_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    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      123
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.053
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            45877
_diffrn_reflns_theta_full        68.000
_diffrn_reflns_theta_max         70.194
_diffrn_reflns_theta_min         2.971
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.126
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.56
_refine_diff_density_min         -0.99
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         8845
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.0007193
_refine_ls_shift/su_mean         0.0000231
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 1.27 1.35 0.336 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1159
_refine_ls_wR_factor_gt          0.0715
_refine_ls_wR_factor_ref         0.1159
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              36
_reflns_limit_k_min              0
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                8089
_reflns_number_total             8964
_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   0.0616
_oxford_refine_ls_scale          0.062823(8)
_oxford_reflns_number_all        8845
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_cod_data_source_file            J-Mater-Chem-C-2016-4-3857.cif
_cod_data_source_block           SK042_123K_1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'Other' was changed to
'other' in accordance with the built-in table derived from the CIF
Core dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_original_formula_sum        'C55 H44 Cu1 F6 N2 O1 P3'
_cod_database_code               7234719
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
C1 C 0.3252(4) 0.40961(14) 0.0610(3) 0.0313 1.0000 Uani . . . . . .
C2 C 0.4017(5) 0.42611(16) 0.0042(3) 0.0397 1.0000 Uani . . . . . .
C3 C 0.5219(5) 0.44499(17) 0.0341(3) 0.0434 1.0000 Uani . . . . . .
C4 C 0.5628(4) 0.44719(16) 0.1190(3) 0.0410 1.0000 Uani . . . . . .
C5 C 0.4809(4) 0.42972(13) 0.1735(3) 0.0291 1.0000 Uani . . . . . .
C6 C 0.5167(4) 0.43039(14) 0.2660(3) 0.0315 1.0000 Uani . . . . . .
C7 C 0.6055(5) 0.46130(16) 0.3065(3) 0.0465 1.0000 Uani . . . . . .
C8 C 0.6271(5) 0.46190(17) 0.3928(3) 0.0542 1.0000 Uani . . . . . .
C9 C 0.5655(5) 0.43038(17) 0.4361(3) 0.0450 1.0000 Uani . . . . . .
C10 C 0.4818(4) 0.39848(14) 0.3920(3) 0.0300 1.0000 Uani . . . . . .
C11 C 0.4273(4) 0.36032(14) 0.4362(2) 0.0272 1.0000 Uani . . . . . .
C12 C 0.3706(5) 0.36689(16) 0.5075(3) 0.0388 1.0000 Uani . . . . . .
C13 C 0.3228(5) 0.33069(18) 0.5478(3) 0.0461 1.0000 Uani . . . . . .
C14 C 0.3345(5) 0.28780(17) 0.5179(3) 0.0415 1.0000 Uani . . . . . .
C15 C 0.3942(4) 0.28044(15) 0.4485(3) 0.0347 1.0000 Uani . . . . . .
C16 C 0.4390(4) 0.31692(14) 0.4066(3) 0.0271 1.0000 Uani . . . . . .
C17 C 0.1347(4) 0.47183(13) 0.3181(3) 0.0272 1.0000 Uani . . . . . .
C18 C 0.2415(4) 0.49559(14) 0.2961(3) 0.0353 1.0000 Uani . . . . . .
C19 C 0.2712(5) 0.53874(15) 0.3269(3) 0.0452 1.0000 Uani . . . . . .
C20 C 0.1939(5) 0.55754(16) 0.3801(3) 0.0488 1.0000 Uani . . . . . .
C21 C 0.0896(6) 0.53436(17) 0.4043(3) 0.0514 1.0000 Uani . . . . . .
C22 C 0.0593(5) 0.49120(15) 0.3732(3) 0.0408 1.0000 Uani . . . . . .
C23 C -0.0145(4) 0.39018(13) 0.3316(2) 0.0238 1.0000 Uani . . . . . .
C24 C -0.1384(4) 0.37384(15) 0.2986(3) 0.0325 1.0000 Uani . . . . . .
C25 C -0.2150(4) 0.35091(17) 0.3490(3) 0.0407 1.0000 Uani . . . . . .
C26 C -0.1696(5) 0.34413(16) 0.4325(3) 0.0391 1.0000 Uani . . . . . .
C27 C -0.0461(5) 0.36018(15) 0.4667(3) 0.0363 1.0000 Uani . . . . . .
C28 C 0.0312(4) 0.38285(14) 0.4162(3) 0.0304 1.0000 Uani . . . . . .
C29 C -0.0092(3) 0.43326(13) 0.1704(2) 0.0210 1.0000 Uani . . . . . .
C30 C -0.0529(4) 0.47743(13) 0.1539(3) 0.0253 1.0000 Uani . . . . . .
C31 C -0.1165(4) 0.48893(13) 0.0747(3) 0.0268 1.0000 Uani . . . . . .
C32 C -0.1385(4) 0.45725(14) 0.0110(3) 0.0262 1.0000 Uani . . . . . .
C33 C -0.1011(4) 0.41260(13) 0.0262(2) 0.0231 1.0000 Uani . . . . . .
C34 C -0.0372(3) 0.40191(12) 0.1061(2) 0.0192 1.0000 Uani . . . . . .
C35 C -0.1266(4) 0.37434(14) -0.0380(2) 0.0263 1.0000 Uani . . . . . .
C36 C -0.2462(4) 0.34624(15) -0.0177(3) 0.0345 1.0000 Uani . . . . . .
C37 C -0.1575(5) 0.39162(16) -0.1278(3) 0.0402 1.0000 Uani . . . . . .
C38 C -0.0028(4) 0.34454(13) -0.0233(2) 0.0239 1.0000 Uani . . . . . .
C39 C 0.0573(4) 0.32477(15) -0.0862(3) 0.0312 1.0000 Uani . . . . . .
C40 C 0.1651(4) 0.29641(15) -0.0669(3) 0.0325 1.0000 Uani . . . . . .
C41 C 0.2174(4) 0.28771(13) 0.0160(2) 0.0262 1.0000 Uani . . . . . .
C42 C 0.1628(4) 0.30820(13) 0.0810(2) 0.0214 1.0000 Uani . . . . . .
C43 C 0.0539(4) 0.33600(12) 0.0593(2) 0.0199 1.0000 Uani . . . . . .
C44 C 0.3881(4) 0.27316(13) 0.1898(2) 0.0235 1.0000 Uani . . . . . .
C45 C 0.5040(4) 0.29597(15) 0.1817(3) 0.0361 1.0000 Uani . . . . . .
C46 C 0.6229(5) 0.27325(19) 0.1833(3) 0.0464 1.0000 Uani . . . . . .
C47 C 0.6260(5) 0.22699(18) 0.1920(3) 0.0426 1.0000 Uani . . . . . .
C48 C 0.5107(5) 0.20349(16) 0.1971(3) 0.0365 1.0000 Uani . . . . . .
C49 C 0.3930(4) 0.22681(14) 0.1976(3) 0.0304 1.0000 Uani . . . . . .
C50 C 0.1285(3) 0.27050(12) 0.2414(2) 0.0218 1.0000 Uani . . . . . .
C51 C 0.0700(4) 0.23198(14) 0.2022(3) 0.0289 1.0000 Uani . . . . . .
C52 C -0.0014(4) 0.20277(14) 0.2452(3) 0.0335 1.0000 Uani . . . . . .
C53 C -0.0165(4) 0.21221(14) 0.3274(3) 0.0328 1.0000 Uani . . . . . .
C54 C 0.0367(4) 0.25099(14) 0.3658(3) 0.0310 1.0000 Uani . . . . . .
C55 C 0.1095(4) 0.28021(13) 0.3226(3) 0.0247 1.0000 Uani . . . . . .
Cu1 Cu 0.27461(5) 0.377980(18) 0.23706(3) 0.0191 1.0000 Uani . . . . . .
P2 P 0.23764(9) 0.30695(3) 0.19160(6) 0.0185 1.0000 Uani . . . . . .
O1 O 0.0039(2) 0.35772(8) 0.12421(15) 0.0199 1.0000 Uani . . . . . .
P1 P 0.09743(9) 0.41713(3) 0.26811(6) 0.0201 1.0000 Uani . . . . . .
N1 N 0.3634(3) 0.41090(11) 0.1445(2) 0.0259 1.0000 Uani . . . . . .
N2 N 0.4535(3) 0.39967(11) 0.3078(2) 0.0247 1.0000 Uani . . . . . .
P3 P 0.24963(15) 0.41726(4) 0.74007(9) 0.0489 1.0000 Uani . . . . . .
F3 F 0.3766(4) 0.41288(12) 0.6938(2) 0.0741 1.0000 Uani . . . . . .
F4 F 0.2034(3) 0.45970(11) 0.6853(2) 0.0753 1.0000 Uani . . . . . .
F5 F 0.1248(4) 0.42154(11) 0.7865(3) 0.1060 1.0000 Uani . . . . . .
F6 F 0.1664(4) 0.38575(12) 0.6714(3) 0.0977 1.0000 Uani . . . . . .
F2 F 0.3344(4) 0.44952(11) 0.80721(19) 0.0746 1.0000 Uani . . . . . .
F1 F 0.2937(5) 0.37416(11) 0.7923(3) 0.1080 1.0000 Uani . . . . . .
H11 H 0.2393 0.3960 0.0417 0.0376 1.0000 Uiso R . . . . .
H21 H 0.3709 0.4241 -0.0548 0.0469 1.0000 Uiso R . . . . .
H31 H 0.5797 0.4566 -0.0032 0.0525 1.0000 Uiso R . . . . .
H41 H 0.6461 0.4613 0.1405 0.0473 1.0000 Uiso R . . . . .
H71 H 0.6486 0.4830 0.2750 0.0540 1.0000 Uiso R . . . . .
H81 H 0.6836 0.4846 0.4204 0.0668 1.0000 Uiso R . . . . .
H91 H 0.5759 0.4302 0.4957 0.0554 1.0000 Uiso R . . . . .
H121 H 0.3657 0.3966 0.5290 0.0462 1.0000 Uiso R . . . . .
H131 H 0.2781 0.3360 0.5962 0.0558 1.0000 Uiso R . . . . .
H141 H 0.3018 0.2631 0.5444 0.0483 1.0000 Uiso R . . . . .
H151 H 0.4047 0.2504 0.4281 0.0413 1.0000 Uiso R . . . . .
H161 H 0.4798 0.3126 0.3571 0.0330 1.0000 Uiso R . . . . .
H181 H 0.2937 0.4816 0.2588 0.0441 1.0000 Uiso R . . . . .
H191 H 0.3435 0.5549 0.3107 0.0578 1.0000 Uiso R . . . . .
H201 H 0.2113 0.5869 0.3990 0.0586 1.0000 Uiso R . . . . .
H211 H 0.0389 0.5476 0.4424 0.0615 1.0000 Uiso R . . . . .
H221 H -0.0157 0.4753 0.3876 0.0488 1.0000 Uiso R . . . . .
H241 H -0.1711 0.3786 0.2398 0.0400 1.0000 Uiso R . . . . .
H251 H -0.3000 0.3397 0.3266 0.0496 1.0000 Uiso R . . . . .
H261 H -0.2233 0.3279 0.4663 0.0467 1.0000 Uiso R . . . . .
H271 H -0.0108 0.3563 0.5232 0.0457 1.0000 Uiso R . . . . .
H281 H 0.1169 0.3938 0.4401 0.0371 1.0000 Uiso R . . . . .
H301 H -0.0378 0.5001 0.1988 0.0293 1.0000 Uiso R . . . . .
H311 H -0.1433 0.5198 0.0639 0.0316 1.0000 Uiso R . . . . .
H321 H -0.1789 0.4661 -0.0434 0.0313 1.0000 Uiso R . . . . .
H362 H -0.2568 0.3217 -0.0578 0.0508 1.0000 Uiso R . . . . .
H361 H -0.3262 0.3647 -0.0239 0.0508 1.0000 Uiso R . . . . .
H363 H -0.2260 0.3343 0.0399 0.0504 1.0000 Uiso R . . . . .
H373 H -0.1761 0.3651 -0.1636 0.0610 1.0000 Uiso R . . . . .
H371 H -0.2348 0.4105 -0.1325 0.0606 1.0000 Uiso R . . . . .
H372 H -0.0821 0.4087 -0.1419 0.0604 1.0000 Uiso R . . . . .
H391 H 0.0234 0.3317 -0.1431 0.0365 1.0000 Uiso R . . . . .
H401 H 0.2058 0.2824 -0.1106 0.0385 1.0000 Uiso R . . . . .
H411 H 0.2927 0.2681 0.0297 0.0348 1.0000 Uiso R . . . . .
H451 H 0.4996 0.3285 0.1765 0.0435 1.0000 Uiso R . . . . .
H461 H 0.7014 0.2894 0.1785 0.0543 1.0000 Uiso R . . . . .
H471 H 0.7084 0.2111 0.1933 0.0510 1.0000 Uiso R . . . . .
H481 H 0.5115 0.1705 0.2035 0.0448 1.0000 Uiso R . . . . .
H491 H 0.3126 0.2111 0.2040 0.0385 1.0000 Uiso R . . . . .
H511 H 0.0805 0.2255 0.1459 0.0349 1.0000 Uiso R . . . . .
H521 H -0.0398 0.1762 0.2186 0.0413 1.0000 Uiso R . . . . .
H531 H -0.0667 0.1918 0.3562 0.0399 1.0000 Uiso R . . . . .
H541 H 0.0234 0.2576 0.4223 0.0374 1.0000 Uiso R . . . . .
H551 H 0.1461 0.3071 0.3484 0.0308 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 0.0181 0.0091 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'
N 0.0311 0.0180 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 0.0492 0.0322 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'
F 0.0727 0.0534 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'
P 0.2955 0.4335 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'
Cu -1.9646 0.5888 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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . C1 . N1 . 123.3(4) yes
C2 . C1 . H11 . 120.4 no
N1 . C1 . H11 . 116.3 no
C1 . C2 . C3 . 118.5(4) yes
C1 . C2 . H21 . 120.4 no
C3 . C2 . H21 . 121.2 no
C2 . C3 . C4 . 119.5(4) yes
C2 . C3 . H31 . 121.5 no
C4 . C3 . H31 . 119.0 no
C3 . C4 . C5 . 119.4(4) yes
C3 . C4 . H41 . 119.9 no
C5 . C4 . H41 . 120.7 no
C4 . C5 . C6 . 123.3(4) yes
C4 . C5 . N1 . 121.4(4) yes
C6 . C5 . N1 . 115.3(3) yes
C5 . C6 . C7 . 121.9(4) yes
C5 . C6 . N2 . 115.5(4) yes
C7 . C6 . N2 . 122.6(4) yes
C6 . C7 . C8 . 118.7(4) yes
C6 . C7 . H71 . 120.7 no
C8 . C7 . H71 . 120.6 no
C7 . C8 . C9 . 119.4(4) yes
C7 . C8 . H81 . 118.4 no
C9 . C8 . H81 . 122.2 no
C8 . C9 . C10 . 119.6(5) yes
C8 . C9 . H91 . 121.8 no
C10 . C9 . H91 . 118.5 no
C9 . C10 . C11 . 121.0(4) yes
C9 . C10 . N2 . 121.2(4) yes
C11 . C10 . N2 . 117.7(3) yes
C10 . C11 . C12 . 121.7(4) yes
C10 . C11 . C16 . 119.0(4) yes
C12 . C11 . C16 . 119.2(4) yes
C11 . C12 . C13 . 120.3(4) yes
C11 . C12 . H121 . 119.1 no
C13 . C12 . H121 . 120.6 no
C12 . C13 . C14 . 120.0(4) yes
C12 . C13 . H131 . 119.4 no
C14 . C13 . H131 . 120.6 no
C13 . C14 . C15 . 120.5(4) yes
C13 . C14 . H141 . 120.7 no
C15 . C14 . H141 . 118.7 no
C14 . C15 . C16 . 119.5(4) yes
C14 . C15 . H151 . 120.9 no
C16 . C15 . H151 . 119.7 no
C15 . C16 . C11 . 120.4(4) yes
C15 . C16 . H161 . 120.9 no
C11 . C16 . H161 . 118.7 no
C18 . C17 . C22 . 119.0(4) yes
C18 . C17 . P1 . 117.3(3) yes
C22 . C17 . P1 . 123.7(3) yes
C17 . C18 . C19 . 121.0(5) yes
C17 . C18 . H181 . 118.1 no
C19 . C18 . H181 . 120.9 no
C18 . C19 . C20 . 119.0(5) yes
C18 . C19 . H191 . 120.2 no
C20 . C19 . H191 . 120.7 no
C19 . C20 . C21 . 121.1(4) yes
C19 . C20 . H201 . 119.3 no
C21 . C20 . H201 . 119.6 no
C20 . C21 . C22 . 119.9(5) yes
C20 . C21 . H211 . 119.8 no
C22 . C21 . H211 . 120.3 no
C21 . C22 . C17 . 120.0(5) yes
C21 . C22 . H221 . 120.6 no
C17 . C22 . H221 . 119.4 no
C24 . C23 . C28 . 118.2(4) yes
C24 . C23 . P1 . 123.3(3) yes
C28 . C23 . P1 . 118.3(3) yes
C23 . C24 . C25 . 120.6(4) yes
C23 . C24 . H241 . 119.0 no
C25 . C24 . H241 . 120.5 no
C24 . C25 . C26 . 120.8(4) yes
C24 . C25 . H251 . 120.8 no
C26 . C25 . H251 . 118.3 no
C25 . C26 . C27 . 119.6(4) yes
C25 . C26 . H261 . 119.8 no
C27 . C26 . H261 . 120.7 no
C26 . C27 . C28 . 119.7(4) yes
C26 . C27 . H271 . 122.6 no
C28 . C27 . H271 . 117.7 no
C23 . C28 . C27 . 121.2(4) yes
C23 . C28 . H281 . 119.5 no
C27 . C28 . H281 . 119.3 no
C30 . C29 . C34 . 117.6(3) yes
C30 . C29 . P1 . 122.5(3) yes
C34 . C29 . P1 . 119.5(3) yes
C29 . C30 . C31 . 119.8(4) yes
C29 . C30 . H301 . 119.6 no
C31 . C30 . H301 . 120.6 no
C30 . C31 . C32 . 121.1(4) yes
C30 . C31 . H311 . 118.7 no
C32 . C31 . H311 . 120.1 no
C31 . C32 . C33 . 120.5(4) yes
C31 . C32 . H321 . 119.8 no
C33 . C32 . H321 . 119.7 no
C32 . C33 . C34 . 117.2(4) yes
C32 . C33 . C35 . 125.0(3) yes
C34 . C33 . C35 . 117.7(3) yes
C29 . C34 . C33 . 123.6(3) yes
C29 . C34 . O1 . 116.9(3) yes
C33 . C34 . O1 . 119.5(3) yes
C33 . C35 . C36 . 108.3(3) yes
C33 . C35 . C37 . 112.5(3) yes
C36 . C35 . C37 . 109.1(3) yes
C33 . C35 . C38 . 105.9(3) yes
C36 . C35 . C38 . 108.0(3) yes
C37 . C35 . C38 . 112.8(3) yes
C35 . C36 . H362 . 105.9 no
C35 . C36 . H361 . 110.3 no
H362 . C36 . H361 . 110.4 no
C35 . C36 . H363 . 109.5 no
H362 . C36 . H363 . 110.1 no
H361 . C36 . H363 . 110.4 no
C35 . C37 . H373 . 106.5 no
C35 . C37 . H371 . 108.7 no
H373 . C37 . H371 . 109.9 no
C35 . C37 . H372 . 110.1 no
H373 . C37 . H372 . 111.6 no
H371 . C37 . H372 . 109.9 no
C35 . C38 . C39 . 125.0(4) yes
C35 . C38 . C43 . 117.8(3) yes
C39 . C38 . C43 . 117.2(4) yes
C38 . C39 . C40 . 121.0(4) yes
C38 . C39 . H391 . 118.5 no
C40 . C39 . H391 . 120.5 no
C39 . C40 . C41 . 120.4(4) yes
C39 . C40 . H401 . 120.9 no
C41 . C40 . H401 . 118.7 no
C40 . C41 . C42 . 120.3(4) yes
C40 . C41 . H411 . 120.7 no
C42 . C41 . H411 . 119.0 no
C41 . C42 . C43 . 117.6(3) yes
C41 . C42 . P2 . 124.6(3) yes
C43 . C42 . P2 . 117.2(3) yes
C38 . C43 . C42 . 123.4(3) yes
C38 . C43 . O1 . 119.4(3) yes
C42 . C43 . O1 . 117.2(3) yes
C45 . C44 . C49 . 118.5(4) yes
C45 . C44 . P2 . 117.3(3) yes
C49 . C44 . P2 . 124.2(3) yes
C44 . C45 . C46 . 121.0(4) yes
C44 . C45 . H451 . 117.9 no
C46 . C45 . H451 . 121.1 no
C45 . C46 . C47 . 119.6(5) yes
C45 . C46 . H461 . 119.9 no
C47 . C46 . H461 . 120.5 no
C46 . C47 . C48 . 120.3(4) yes
C46 . C47 . H471 . 119.9 no
C48 . C47 . H471 . 119.8 no
C47 . C48 . C49 . 119.4(4) yes
C47 . C48 . H481 . 121.1 no
C49 . C48 . H481 . 119.4 no
C48 . C49 . C44 . 121.1(4) yes
C48 . C49 . H491 . 120.6 no
C44 . C49 . H491 . 118.2 no
C51 . C50 . C55 . 119.3(4) yes
C51 . C50 . P2 . 122.2(3) yes
C55 . C50 . P2 . 118.4(3) yes
C50 . C51 . C52 . 120.4(4) yes
C50 . C51 . H511 . 119.8 no
C52 . C51 . H511 . 119.8 no
C51 . C52 . C53 . 119.7(4) yes
C51 . C52 . H521 . 120.3 no
C53 . C52 . H521 . 119.9 no
C52 . C53 . C54 . 120.3(4) yes
C52 . C53 . H531 . 118.7 no
C54 . C53 . H531 . 120.9 no
C53 . C54 . C55 . 119.9(4) yes
C53 . C54 . H541 . 119.6 no
C55 . C54 . H541 . 120.5 no
C54 . C55 . C50 . 120.3(4) yes
C54 . C55 . H551 . 120.5 no
C50 . C55 . H551 . 119.2 no
P2 . Cu1 . P1 . 117.10(4) yes
P2 . Cu1 . N1 . 105.87(10) yes
P1 . Cu1 . N1 . 111.16(9) yes
P2 . Cu1 . N2 . 123.69(9) yes
P1 . Cu1 . N2 . 112.04(10) yes
N1 . Cu1 . N2 . 79.24(13) yes
C44 . P2 . C42 . 102.69(17) yes
C44 . P2 . C50 . 104.33(17) yes
C42 . P2 . C50 . 104.55(17) yes
C44 . P2 . Cu1 . 114.88(13) yes
C42 . P2 . Cu1 . 108.87(13) yes
C50 . P2 . Cu1 . 119.77(13) yes
C34 . O1 . C43 . 114.2(3) yes
C29 . P1 . C23 . 104.99(17) yes
C29 . P1 . C17 . 101.68(18) yes
C23 . P1 . C17 . 104.30(19) yes
C29 . P1 . Cu1 . 109.26(12) yes
C23 . P1 . Cu1 . 118.93(12) yes
C17 . P1 . Cu1 . 115.84(14) yes
C1 . N1 . C5 . 118.0(3) yes
C1 . N1 . Cu1 . 127.5(3) yes
C5 . N1 . Cu1 . 113.8(3) yes
C6 . N2 . C10 . 118.4(3) yes
C6 . N2 . Cu1 . 112.0(3) yes
C10 . N2 . Cu1 . 125.2(3) yes
F3 . P3 . F4 . 89.8(2) yes
F3 . P3 . F5 . 179.5(3) yes
F4 . P3 . F5 . 90.5(2) yes
F3 . P3 . F6 . 90.49(19) yes
F4 . P3 . F6 . 89.9(2) yes
F5 . P3 . F6 . 89.8(2) yes
F3 . P3 . F2 . 88.5(2) yes
F4 . P3 . F2 . 89.11(17) yes
F5 . P3 . F2 . 91.1(2) yes
F6 . P3 . F2 . 178.6(2) yes
F3 . P3 . F1 . 90.0(2) yes
F4 . P3 . F1 . 178.3(3) yes
F5 . P3 . F1 . 89.7(2) yes
F6 . P3 . F1 . 88.4(3) yes
F2 . P3 . F1 . 92.6(2) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 . C2 . 1.382(6) yes
C1 . N1 . 1.346(5) yes
C1 . H11 . 0.971 no
C2 . C3 . 1.366(7) yes
C2 . H21 . 0.959 no
C3 . C4 . 1.374(7) yes
C3 . H31 . 0.969 no
C4 . C5 . 1.402(6) yes
C4 . H41 . 0.962 no
C5 . C6 . 1.485(6) yes
C5 . N1 . 1.340(5) yes
C6 . C7 . 1.383(6) yes
C6 . N2 . 1.356(5) yes
C7 . C8 . 1.378(7) yes
C7 . H71 . 0.967 no
C8 . C9 . 1.377(7) yes
C8 . H81 . 0.953 no
C9 . C10 . 1.396(6) yes
C9 . H91 . 0.953 no
C10 . C11 . 1.493(6) yes
C10 . N2 . 1.348(5) yes
C11 . C12 . 1.380(6) yes
C11 . C16 . 1.388(6) yes
C12 . C13 . 1.384(7) yes
C12 . H121 . 0.953 no
C13 . C14 . 1.376(7) yes
C13 . H131 . 0.976 no
C14 . C15 . 1.373(6) yes
C14 . H141 . 0.937 no
C15 . C16 . 1.392(6) yes
C15 . H151 . 0.963 no
C16 . H161 . 0.965 no
C17 . C18 . 1.388(6) yes
C17 . C22 . 1.387(6) yes
C17 . P1 . 1.830(4) yes
C18 . C19 . 1.393(6) yes
C18 . H181 . 0.958 no
C19 . C20 . 1.370(7) yes
C19 . H191 . 0.949 no
C20 . C21 . 1.372(8) yes
C20 . H201 . 0.932 no
C21 . C22 . 1.396(6) yes
C21 . H211 . 0.948 no
C22 . H221 . 0.956 no
C23 . C24 . 1.381(6) yes
C23 . C28 . 1.393(5) yes
C23 . P1 . 1.831(4) yes
C24 . C25 . 1.389(6) yes
C24 . H241 . 0.969 no
C25 . C26 . 1.374(6) yes
C25 . H251 . 0.947 no
C26 . C27 . 1.380(7) yes
C26 . H261 . 0.960 no
C27 . C28 . 1.392(6) yes
C27 . H271 . 0.936 no
C28 . H281 . 0.956 no
C29 . C30 . 1.400(5) yes
C29 . C34 . 1.394(5) yes
C29 . P1 . 1.839(4) yes
C30 . C31 . 1.387(6) yes
C30 . H301 . 0.984 no
C31 . C32 . 1.388(6) yes
C31 . H311 . 0.966 no
C32 . C33 . 1.393(6) yes
C32 . H321 . 0.949 no
C33 . C34 . 1.391(5) yes
C33 . C35 . 1.535(5) yes
C34 . O1 . 1.397(4) yes
C35 . C36 . 1.553(6) yes
C35 . C37 . 1.526(5) yes
C35 . C38 . 1.531(5) yes
C36 . H362 . 0.971 no
C36 . H361 . 0.974 no
C36 . H363 . 0.989 no
C37 . H373 . 0.980 no
C37 . H371 . 0.961 no
C37 . H372 . 0.977 no
C38 . C39 . 1.394(6) yes
C38 . C43 . 1.394(5) yes
C39 . C40 . 1.382(6) yes
C39 . H391 . 0.953 no
C40 . C41 . 1.389(6) yes
C40 . H401 . 0.966 no
C41 . C42 . 1.401(5) yes
C41 . H411 . 0.963 no
C42 . C43 . 1.385(5) yes
C42 . P2 . 1.834(4) yes
C43 . O1 . 1.394(4) yes
C44 . C45 . 1.385(6) yes
C44 . C49 . 1.385(6) yes
C44 . P2 . 1.837(4) yes
C45 . C46 . 1.384(6) yes
C45 . H451 . 0.971 no
C46 . C47 . 1.383(7) yes
C46 . H461 . 0.946 no
C47 . C48 . 1.380(7) yes
C47 . H471 . 0.962 no
C48 . C49 . 1.386(6) yes
C48 . H481 . 0.988 no
C49 . H491 . 0.962 no
C50 . C51 . 1.398(5) yes
C50 . C55 . 1.386(5) yes
C50 . P2 . 1.826(4) yes
C51 . C52 . 1.385(6) yes
C51 . H511 . 0.951 no
C52 . C53 . 1.390(6) yes
C52 . H521 . 0.955 no
C53 . C54 . 1.380(6) yes
C53 . H531 . 0.959 no
C54 . C55 . 1.396(6) yes
C54 . H541 . 0.965 no
C55 . H551 . 0.951 no
Cu1 . P2 . 2.2497(11) yes
Cu1 . P1 . 2.2672(11) yes
Cu1 . N1 . 2.104(3) yes
Cu1 . N2 . 2.099(3) yes
P3 . F3 . 1.594(3) yes
P3 . F4 . 1.572(3) yes
P3 . F5 . 1.576(3) yes
P3 . F6 . 1.595(4) yes
P3 . F2 . 1.600(4) yes
P3 . F1 . 1.562(4) yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168339049
