#------------------------------------------------------------------------------
#$Date: 2025-08-22 23:12:46 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301866 $
#$URL: svn://www.crystallography.net/cod/cif/7/23/47/7234716.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_7234716
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         'C52 H50 Cu1 F6 N2 O2 P3'
_chemical_formula_sum            'C52 H50 Cu F6 N2 O2 P3'
_chemical_formula_weight         1005.44
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_cell_angle_alpha                103.932(3)
_cell_angle_beta                 95.012(3)
_cell_angle_gamma                107.013(3)
_cell_formula_units_Z            2
_cell_length_a                   9.8765(10)
_cell_length_b                   14.2651(15)
_cell_length_c                   18.6704(19)
_cell_measurement_reflns_used    9857
_cell_measurement_temperature    123
_cell_measurement_theta_max      67
_cell_measurement_theta_min      3
_cell_volume                     2405.8(4)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_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 0.988
_diffrn_measured_fraction_theta_max 0.987
_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     1.54180
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31470
_diffrn_reflns_theta_full        66.658
_diffrn_reflns_theta_max         66.658
_diffrn_reflns_theta_min         3.374
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.141
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.77
_refine_diff_density_min         -0.87
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0230
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         8396
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0534
_refine_ls_shift/su_max          0.0005179
_refine_ls_shift/su_mean         0.0000222
_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: 
 3.57 4.68 1.25 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1356
_refine_ls_wR_factor_gt          0.1355
_refine_ls_wR_factor_ref         0.1356
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              16
_reflns_limit_k_min              -16
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                8323
_reflns_number_total             8397
_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   0.0537
_oxford_refine_ls_scale          0.12823(5)
_oxford_reflns_number_all        8396
_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           SK066_123K
_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_cell_volume        2405.8(2)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C52 H50 Cu1 F6 N2 O2 P3'
_cod_database_code               7234716
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
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Cu1 Cu 0.87897(3) 0.37506(3) 0.195369(18) 0.0166 1.0000 Uani . . . . . .
P1 P 0.63767(6) 0.33545(5) 0.16144(3) 0.0175 1.0000 Uani . . . . . .
P2 P 0.95255(6) 0.43158(5) 0.32104(3) 0.0164 1.0000 Uani . . . . . .
P3 P 0.95936(8) 0.83719(6) 0.20468(5) 0.0346 1.0000 Uani . . . . . .
F1 F 0.9321(4) 0.7756(3) 0.26694(19) 0.0996 1.0000 Uani . . . . . .
F2 F 0.8859(2) 0.73010(14) 0.14209(13) 0.0496 1.0000 Uani . . . . . .
F3 F 0.8081(3) 0.8502(2) 0.21100(18) 0.0802 1.0000 Uani . . . . . .
F4 F 0.9862(5) 0.8932(2) 0.14387(17) 0.1056 1.0000 Uani . . . . . .
F5 F 1.0317(3) 0.9436(2) 0.26587(18) 0.0825 1.0000 Uani . . . . . .
F6 F 1.1115(3) 0.8204(2) 0.20854(18) 0.0808 1.0000 Uani . . . . . .
O1 O 0.67770(18) 0.28062(13) 0.30660(10) 0.0222 1.0000 Uani . . . . . .
O2 O 1.6360(3) 0.9392(2) 0.43894(15) 0.0545 1.0000 Uani . . . . . .
N1 N 0.9981(2) 0.45636(15) 0.13213(11) 0.0180 1.0000 Uani . . . . . .
N2 N 0.9584(2) 0.26399(15) 0.13556(11) 0.0185 1.0000 Uani . . . . . .
C3 C 1.0065(3) 0.33981(18) 0.36040(14) 0.0201 1.0000 Uani . . . . . .
C4 C 1.1053(3) 0.2976(2) 0.32718(16) 0.0272 1.0000 Uani . . . . . .
C5 C 1.1416(3) 0.2219(2) 0.35069(18) 0.0353 1.0000 Uani . . . . . .
C6 C 1.0801(3) 0.1874(2) 0.40773(19) 0.0372 1.0000 Uani . . . . . .
C7 C 0.9849(3) 0.2298(2) 0.44156(17) 0.0330 1.0000 Uani . . . . . .
C8 C 0.9480(3) 0.3060(2) 0.41827(14) 0.0239 1.0000 Uani . . . . . .
C9 C 1.0992(3) 0.55181(18) 0.36214(13) 0.0189 1.0000 Uani . . . . . .
C10 C 1.2098(3) 0.5640(2) 0.41888(14) 0.0211 1.0000 Uani . . . . . .
C11 C 1.3187(3) 0.6569(2) 0.44678(15) 0.0266 1.0000 Uani . . . . . .
C12 C 1.3194(3) 0.7387(2) 0.41881(16) 0.0310 1.0000 Uani . . . . . .
C13 C 1.2089(3) 0.7277(2) 0.36332(16) 0.0317 1.0000 Uani . . . . . .
C14 C 1.1000(3) 0.6348(2) 0.33469(15) 0.0254 1.0000 Uani . . . . . .
C15 C 0.8037(3) 0.4539(2) 0.36706(13) 0.0198 1.0000 Uani . . . . . .
C16 C 0.6728(3) 0.3743(2) 0.34775(13) 0.0212 1.0000 Uani . . . . . .
C18 C 0.5552(3) 0.2128(2) 0.25738(15) 0.0226 1.0000 Uani . . . . . .
C19 C 0.5238(3) 0.22477(19) 0.18674(15) 0.0227 1.0000 Uani . . . . . .
C21 C 0.5575(3) 0.43403(19) 0.19720(13) 0.0203 1.0000 Uani . . . . . .
C22 C 0.4115(3) 0.4109(2) 0.20251(14) 0.0230 1.0000 Uani . . . . . .
C23 C 0.3546(3) 0.4888(2) 0.22762(14) 0.0261 1.0000 Uani . . . . . .
C24 C 0.4416(3) 0.5896(2) 0.24743(17) 0.0323 1.0000 Uani . . . . . .
C25 C 0.5864(3) 0.6137(2) 0.24197(18) 0.0354 1.0000 Uani . . . . . .
C26 C 0.6438(3) 0.5352(2) 0.21736(16) 0.0270 1.0000 Uani . . . . . .
C27 C 0.5791(3) 0.3000(2) 0.05990(14) 0.0220 1.0000 Uani . . . . . .
C28 C 0.4887(3) 0.3416(2) 0.02620(15) 0.0294 1.0000 Uani . . . . . .
C29 C 0.4489(3) 0.3111(3) -0.05154(17) 0.0375 1.0000 Uani . . . . . .
C30 C 0.4982(3) 0.2397(3) -0.09552(16) 0.0376 1.0000 Uani . . . . . .
C31 C 0.5906(4) 0.1985(2) -0.06240(17) 0.0363 1.0000 Uani . . . . . .
C32 C 0.6302(3) 0.2292(2) 0.01505(15) 0.0286 1.0000 Uani . . . . . .
C33 C 0.4072(3) 0.1493(2) 0.13691(16) 0.0270 1.0000 Uani . . . . . .
C34 C 0.3263(3) 0.0652(2) 0.15790(18) 0.0318 1.0000 Uani . . . . . .
C35 C 0.3597(3) 0.0559(2) 0.22846(18) 0.0338 1.0000 Uani . . . . . .
C36 C 0.4757(3) 0.1294(2) 0.27850(16) 0.0291 1.0000 Uani . . . . . .
C37 C 0.5479(3) 0.3882(2) 0.36976(14) 0.0267 1.0000 Uani . . . . . .
C38 C 0.5539(3) 0.4840(2) 0.41174(15) 0.0307 1.0000 Uani . . . . . .
C39 C 0.6822(3) 0.5641(2) 0.43304(15) 0.0320 1.0000 Uani . . . . . .
C40 C 0.8071(3) 0.5486(2) 0.41080(14) 0.0253 1.0000 Uani . . . . . .
C42 C 1.0655(3) 0.40409(19) 0.08550(13) 0.0184 1.0000 Uani . . . . . .
C43 C 1.0398(3) 0.29598(19) 0.08564(13) 0.0194 1.0000 Uani . . . . . .
C45 C 0.9369(3) 0.16834(19) 0.14080(14) 0.0221 1.0000 Uani . . . . . .
C46 C 1.0000(3) 0.1036(2) 0.09775(16) 0.0293 1.0000 Uani . . . . . .
C47 C 1.0790(3) 0.1360(2) 0.04578(16) 0.0310 1.0000 Uani . . . . . .
C48 C 1.0981(3) 0.2326(2) 0.03874(15) 0.0261 1.0000 Uani . . . . . .
C49 C 0.8373(3) 0.1288(2) 0.19148(16) 0.0283 1.0000 Uani . . . . . .
C50 C 0.7042(3) 0.0408(2) 0.14584(19) 0.0369 1.0000 Uani . . . . . .
C51 C 1.1574(3) 0.4502(2) 0.04217(14) 0.0238 1.0000 Uani . . . . . .
C52 C 1.1821(3) 0.5521(2) 0.04739(15) 0.0267 1.0000 Uani . . . . . .
C53 C 1.1145(3) 0.6063(2) 0.09487(15) 0.0264 1.0000 Uani . . . . . .
C54 C 1.0222(3) 0.55475(19) 0.13518(14) 0.0222 1.0000 Uani . . . . . .
C63 C 1.7380(4) 0.9902(3) 0.4999(3) 0.0666 1.0000 Uani . . . . . .
C64 C 1.6730(5) 0.9633(4) 0.5692(2) 0.0622 1.0000 Uani . . . . . .
C65 C 1.6830(6) 0.9621(3) 0.3725(2) 0.0665 1.0000 Uani . . . . . .
C66 C 1.5667(4) 0.9009(2) 0.31392(19) 0.0388 1.0000 Uani . . . . . .
H41 H 1.1448 0.3222 0.2888 0.0333 1.0000 Uiso R . . . . .
H51 H 1.2080 0.1942 0.3280 0.0428 1.0000 Uiso R . . . . .
H61 H 1.1034 0.1356 0.4225 0.0441 1.0000 Uiso R . . . . .
H71 H 0.9449 0.2073 0.4805 0.0384 1.0000 Uiso R . . . . .
H81 H 0.8835 0.3353 0.4420 0.0285 1.0000 Uiso R . . . . .
H101 H 1.2092 0.5099 0.4388 0.0261 1.0000 Uiso R . . . . .
H111 H 1.3913 0.6629 0.4846 0.0320 1.0000 Uiso R . . . . .
H121 H 1.3941 0.8006 0.4363 0.0356 1.0000 Uiso R . . . . .
H131 H 1.2071 0.7831 0.3454 0.0377 1.0000 Uiso R . . . . .
H141 H 1.0264 0.6280 0.2969 0.0301 1.0000 Uiso R . . . . .
H221 H 0.3519 0.3421 0.1892 0.0283 1.0000 Uiso R . . . . .
H231 H 0.2559 0.4720 0.2317 0.0315 1.0000 Uiso R . . . . .
H241 H 0.4018 0.6410 0.2657 0.0387 1.0000 Uiso R . . . . .
H251 H 0.6468 0.6824 0.2545 0.0417 1.0000 Uiso R . . . . .
H261 H 0.7417 0.5512 0.2136 0.0316 1.0000 Uiso R . . . . .
H281 H 0.4537 0.3905 0.0560 0.0347 1.0000 Uiso R . . . . .
H291 H 0.3882 0.3394 -0.0741 0.0451 1.0000 Uiso R . . . . .
H301 H 0.4678 0.2191 -0.1479 0.0435 1.0000 Uiso R . . . . .
H311 H 0.6268 0.1497 -0.0923 0.0424 1.0000 Uiso R . . . . .
H321 H 0.6941 0.2025 0.0375 0.0334 1.0000 Uiso R . . . . .
H331 H 0.3823 0.1543 0.0885 0.0336 1.0000 Uiso R . . . . .
H341 H 0.2500 0.0156 0.1239 0.0390 1.0000 Uiso R . . . . .
H351 H 0.3043 0.0004 0.2430 0.0410 1.0000 Uiso R . . . . .
H361 H 0.5029 0.1244 0.3275 0.0363 1.0000 Uiso R . . . . .
H371 H 0.4599 0.3334 0.3560 0.0326 1.0000 Uiso R . . . . .
H381 H 0.4698 0.4939 0.4263 0.0362 1.0000 Uiso R . . . . .
H391 H 0.6863 0.6296 0.4617 0.0380 1.0000 Uiso R . . . . .
H401 H 0.8950 0.6030 0.4258 0.0309 1.0000 Uiso R . . . . .
H461 H 0.9884 0.0387 0.1041 0.0349 1.0000 Uiso R . . . . .
H471 H 1.1200 0.0919 0.0156 0.0367 1.0000 Uiso R . . . . .
H481 H 1.1503 0.2558 0.0030 0.0309 1.0000 Uiso R . . . . .
H491 H 0.8867 0.1032 0.2264 0.0337 1.0000 Uiso R . . . . .
H492 H 0.8089 0.1846 0.2183 0.0332 1.0000 Uiso R . . . . .
H501 H 0.6381 0.0153 0.1761 0.0568 1.0000 Uiso R . . . . .
H502 H 0.7325 -0.0147 0.1193 0.0568 1.0000 Uiso R . . . . .
H503 H 0.6529 0.0632 0.1105 0.0576 1.0000 Uiso R . . . . .
H511 H 1.2037 0.4113 0.0100 0.0284 1.0000 Uiso R . . . . .
H521 H 1.2443 0.5835 0.0189 0.0314 1.0000 Uiso R . . . . .
H531 H 1.1293 0.6759 0.1005 0.0318 1.0000 Uiso R . . . . .
H541 H 0.9729 0.5903 0.1669 0.0260 1.0000 Uiso R . . . . .
H631 H 1.7606 1.0631 0.5056 0.0779 1.0000 Uiso R . . . . .
H632 H 1.8201 0.9696 0.4870 0.0770 1.0000 Uiso R . . . . .
H641 H 1.7412 1.0022 0.6164 0.0954 1.0000 Uiso R . . . . .
H642 H 1.5828 0.9806 0.5717 0.0950 1.0000 Uiso R . . . . .
H643 H 1.6522 0.8896 0.5622 0.0955 1.0000 Uiso R . . . . .
H651 H 1.7056 1.0350 0.3749 0.0807 1.0000 Uiso R . . . . .
H652 H 1.7664 0.9384 0.3654 0.0791 1.0000 Uiso R . . . . .
H662 H 1.5859 0.9179 0.2701 0.0593 1.0000 Uiso R . . . . .
H661 H 1.4844 0.9126 0.3238 0.0585 1.0000 Uiso R . . . . .
H663 H 1.5543 0.8338 0.3059 0.0583 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
P1 . Cu1 . P2 . 113.08(3) yes
P1 . Cu1 . N1 . 113.61(6) yes
P2 . Cu1 . N1 . 116.75(6) yes
P1 . Cu1 . N2 . 112.48(6) yes
P2 . Cu1 . N2 . 116.95(6) yes
N1 . Cu1 . N2 . 80.11(8) yes
Cu1 . P1 . C19 . 116.13(8) yes
Cu1 . P1 . C21 . 117.50(8) yes
C19 . P1 . C21 . 102.43(12) yes
Cu1 . P1 . C27 . 113.39(8) yes
C19 . P1 . C27 . 102.05(12) yes
C21 . P1 . C27 . 103.33(12) yes
Cu1 . P2 . C3 . 113.48(8) yes
Cu1 . P2 . C9 . 119.90(8) yes
C3 . P2 . C9 . 104.07(11) yes
Cu1 . P2 . C15 . 109.45(8) yes
C3 . P2 . C15 . 105.80(11) yes
C9 . P2 . C15 . 102.84(11) yes
F1 . P3 . F2 . 87.81(16) yes
F1 . P3 . F3 . 86.96(18) yes
F2 . P3 . F3 . 90.31(13) yes
F1 . P3 . F4 . 178.3(2) yes
F2 . P3 . F4 . 90.84(15) yes
F3 . P3 . F4 . 94.0(2) yes
F1 . P3 . F5 . 92.78(19) yes
F2 . P3 . F5 . 179.38(16) yes
F3 . P3 . F5 . 89.51(14) yes
F4 . P3 . F5 . 88.58(18) yes
F1 . P3 . F6 . 85.77(18) yes
F2 . P3 . F6 . 91.61(12) yes
F3 . P3 . F6 . 172.40(19) yes
F4 . P3 . F6 . 93.3(2) yes
F5 . P3 . F6 . 88.64(14) yes
C16 . O1 . C18 . 118.72(19) yes
C63 . O2 . C65 . 111.5(3) yes
Cu1 . N1 . C42 . 114.75(16) yes
Cu1 . N1 . C54 . 127.54(17) yes
C42 . N1 . C54 . 117.6(2) yes
Cu1 . N2 . C43 . 113.26(16) yes
Cu1 . N2 . C45 . 128.07(17) yes
C43 . N2 . C45 . 118.7(2) yes
P2 . C3 . C4 . 117.80(19) yes
P2 . C3 . C8 . 123.0(2) yes
C4 . C3 . C8 . 119.1(2) yes
C3 . C4 . C5 . 120.4(3) yes
C3 . C4 . H41 . 117.9 no
C5 . C4 . H41 . 121.7 no
C4 . C5 . C6 . 119.9(3) yes
C4 . C5 . H51 . 119.7 no
C6 . C5 . H51 . 120.4 no
C5 . C6 . C7 . 120.0(3) yes
C5 . C6 . H61 . 119.5 no
C7 . C6 . H61 . 120.5 no
C6 . C7 . C8 . 120.4(3) yes
C6 . C7 . H71 . 119.9 no
C8 . C7 . H71 . 119.7 no
C7 . C8 . C3 . 120.2(3) yes
C7 . C8 . H81 . 120.1 no
C3 . C8 . H81 . 119.7 no
P2 . C9 . C10 . 123.15(19) yes
P2 . C9 . C14 . 118.01(19) yes
C10 . C9 . C14 . 118.8(2) yes
C9 . C10 . C11 . 120.2(2) yes
C9 . C10 . H101 . 119.8 no
C11 . C10 . H101 . 120.0 no
C10 . C11 . C12 . 120.7(2) yes
C10 . C11 . H111 . 118.4 no
C12 . C11 . H111 . 121.0 no
C11 . C12 . C13 . 119.6(3) yes
C11 . C12 . H121 . 120.9 no
C13 . C12 . H121 . 119.6 no
C12 . C13 . C14 . 120.1(3) yes
C12 . C13 . H131 . 120.0 no
C14 . C13 . H131 . 119.9 no
C9 . C14 . C13 . 120.6(2) yes
C9 . C14 . H141 . 119.9 no
C13 . C14 . H141 . 119.4 no
P2 . C15 . C16 . 117.28(19) yes
P2 . C15 . C40 . 123.9(2) yes
C16 . C15 . C40 . 118.1(2) yes
C15 . C16 . O1 . 115.3(2) yes
C15 . C16 . C37 . 121.9(2) yes
O1 . C16 . C37 . 122.8(2) yes
O1 . C18 . C19 . 119.8(2) yes
O1 . C18 . C36 . 117.9(2) yes
C19 . C18 . C36 . 122.0(2) yes
P1 . C19 . C18 . 119.69(19) yes
P1 . C19 . C33 . 122.8(2) yes
C18 . C19 . C33 . 117.5(2) yes
P1 . C21 . C22 . 122.43(19) yes
P1 . C21 . C26 . 118.5(2) yes
C22 . C21 . C26 . 119.1(2) yes
C21 . C22 . C23 . 120.2(2) yes
C21 . C22 . H221 . 119.6 no
C23 . C22 . H221 . 120.1 no
C22 . C23 . C24 . 120.2(2) yes
C22 . C23 . H231 . 119.3 no
C24 . C23 . H231 . 120.5 no
C23 . C24 . C25 . 120.2(3) yes
C23 . C24 . H241 . 118.9 no
C25 . C24 . H241 . 120.9 no
C24 . C25 . C26 . 119.6(3) yes
C24 . C25 . H251 . 121.0 no
C26 . C25 . H251 . 119.4 no
C25 . C26 . C21 . 120.7(3) yes
C25 . C26 . H261 . 119.8 no
C21 . C26 . H261 . 119.5 no
P1 . C27 . C28 . 123.0(2) yes
P1 . C27 . C32 . 117.7(2) yes
C28 . C27 . C32 . 119.2(2) yes
C27 . C28 . C29 . 119.8(3) yes
C27 . C28 . H281 . 120.2 no
C29 . C28 . H281 . 120.0 no
C28 . C29 . C30 . 120.7(3) yes
C28 . C29 . H291 . 119.6 no
C30 . C29 . H291 . 119.7 no
C29 . C30 . C31 . 120.0(3) yes
C29 . C30 . H301 . 119.0 no
C31 . C30 . H301 . 121.0 no
C30 . C31 . C32 . 119.2(3) yes
C30 . C31 . H311 . 120.9 no
C32 . C31 . H311 . 119.8 no
C27 . C32 . C31 . 121.1(3) yes
C27 . C32 . H321 . 119.5 no
C31 . C32 . H321 . 119.5 no
C19 . C33 . C34 . 120.8(3) yes
C19 . C33 . H331 . 120.3 no
C34 . C33 . H331 . 118.9 no
C33 . C34 . C35 . 120.3(3) yes
C33 . C34 . H341 . 119.5 no
C35 . C34 . H341 . 120.2 no
C34 . C35 . C36 . 119.9(3) yes
C34 . C35 . H351 . 120.4 no
C36 . C35 . H351 . 119.7 no
C35 . C36 . C18 . 119.5(3) yes
C35 . C36 . H361 . 121.9 no
C18 . C36 . H361 . 118.6 no
C16 . C37 . C38 . 118.7(3) yes
C16 . C37 . H371 . 120.7 no
C38 . C37 . H371 . 120.5 no
C37 . C38 . C39 . 121.0(2) yes
C37 . C38 . H381 . 119.0 no
C39 . C38 . H381 . 120.0 no
C38 . C39 . C40 . 119.6(3) yes
C38 . C39 . H391 . 121.0 no
C40 . C39 . H391 . 119.4 no
C39 . C40 . C15 . 120.7(3) yes
C39 . C40 . H401 . 119.7 no
C15 . C40 . H401 . 119.6 no
N1 . C42 . C43 . 115.9(2) yes
N1 . C42 . C51 . 121.8(2) yes
C43 . C42 . C51 . 122.2(2) yes
C42 . C43 . N2 . 115.9(2) yes
C42 . C43 . C48 . 122.0(2) yes
N2 . C43 . C48 . 122.2(2) yes
N2 . C45 . C46 . 121.3(2) yes
N2 . C45 . C49 . 119.3(2) yes
C46 . C45 . C49 . 119.4(2) yes
C45 . C46 . C47 . 119.5(3) yes
C45 . C46 . H461 . 120.2 no
C47 . C46 . H461 . 120.3 no
C46 . C47 . C48 . 119.4(3) yes
C46 . C47 . H471 . 119.9 no
C48 . C47 . H471 . 120.7 no
C43 . C48 . C47 . 118.9(3) yes
C43 . C48 . H481 . 120.4 no
C47 . C48 . H481 . 120.8 no
C45 . C49 . C50 . 110.8(2) yes
C45 . C49 . H491 . 110.0 no
C50 . C49 . H491 . 108.1 no
C45 . C49 . H492 . 107.4 no
C50 . C49 . H492 . 110.0 no
H491 . C49 . H492 . 110.6 no
C49 . C50 . H501 . 112.9 no
C49 . C50 . H502 . 109.9 no
H501 . C50 . H502 . 107.6 no
C49 . C50 . H503 . 110.3 no
H501 . C50 . H503 . 106.8 no
H502 . C50 . H503 . 109.3 no
C42 . C51 . C52 . 119.3(2) yes
C42 . C51 . H511 . 119.8 no
C52 . C51 . H511 . 120.9 no
C51 . C52 . C53 . 119.4(2) yes
C51 . C52 . H521 . 119.7 no
C53 . C52 . H521 . 121.0 no
C52 . C53 . C54 . 118.1(2) yes
C52 . C53 . H531 . 122.0 no
C54 . C53 . H531 . 120.0 no
C53 . C54 . N1 . 123.8(2) yes
C53 . C54 . H541 . 119.1 no
N1 . C54 . H541 . 117.1 no
O2 . C63 . C64 . 107.2(3) yes
O2 . C63 . H631 . 108.3 no
C64 . C63 . H631 . 109.8 no
O2 . C63 . H632 . 103.5 no
C64 . C63 . H632 . 118.2 no
H631 . C63 . H632 . 109.3 no
C63 . C64 . H641 . 110.9 no
C63 . C64 . H642 . 109.2 no
H641 . C64 . H642 . 109.0 no
C63 . C64 . H643 . 108.0 no
H641 . C64 . H643 . 109.9 no
H642 . C64 . H643 . 109.8 no
O2 . C65 . C66 . 104.5(3) yes
O2 . C65 . H651 . 113.0 no
C66 . C65 . H651 . 110.9 no
O2 . C65 . H652 . 106.7 no
C66 . C65 . H652 . 109.2 no
H651 . C65 . H652 . 112.2 no
C65 . C66 . H662 . 108.7 no
C65 . C66 . H661 . 111.0 no
H662 . C66 . H661 . 107.8 no
C65 . C66 . H663 . 111.9 no
H662 . C66 . H663 . 107.9 no
H661 . C66 . H663 . 109.3 no
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
Cu1 . P1 . 2.2752(7) yes
Cu1 . P2 . 2.2654(7) yes
Cu1 . N1 . 2.056(2) yes
Cu1 . N2 . 2.098(2) yes
P1 . C19 . 1.842(2) yes
P1 . C21 . 1.828(3) yes
P1 . C27 . 1.833(3) yes
P2 . C3 . 1.828(2) yes
P2 . C9 . 1.830(2) yes
P2 . C15 . 1.834(2) yes
P3 . F1 . 1.614(3) yes
P3 . F2 . 1.603(2) yes
P3 . F3 . 1.569(2) yes
P3 . F4 . 1.538(3) yes
P3 . F5 . 1.583(2) yes
P3 . F6 . 1.588(2) yes
O1 . C16 . 1.389(3) yes
O1 . C18 . 1.392(3) yes
O2 . C63 . 1.346(5) yes
O2 . C65 . 1.439(5) yes
N1 . C42 . 1.355(3) yes
N1 . C54 . 1.339(3) yes
N2 . C43 . 1.358(3) yes
N2 . C45 . 1.347(3) yes
C3 . C4 . 1.403(4) yes
C3 . C8 . 1.389(4) yes
C4 . C5 . 1.385(4) yes
C4 . H41 . 0.937 no
C5 . C6 . 1.391(5) yes
C5 . H51 . 0.941 no
C6 . C7 . 1.379(5) yes
C6 . H61 . 0.929 no
C7 . C8 . 1.391(4) yes
C7 . H71 . 0.935 no
C8 . H81 . 0.945 no
C9 . C10 . 1.394(3) yes
C9 . C14 . 1.397(4) yes
C10 . C11 . 1.386(4) yes
C10 . H101 . 0.933 no
C11 . C12 . 1.387(4) yes
C11 . H111 . 0.931 no
C12 . C13 . 1.383(4) yes
C12 . H121 . 0.932 no
C13 . C14 . 1.387(4) yes
C13 . H131 . 0.934 no
C14 . H141 . 0.935 no
C15 . C16 . 1.398(4) yes
C15 . C40 . 1.389(4) yes
C16 . C37 . 1.386(4) yes
C18 . C19 . 1.390(4) yes
C18 . C36 . 1.386(4) yes
C19 . C33 . 1.399(4) yes
C21 . C22 . 1.400(3) yes
C21 . C26 . 1.384(4) yes
C22 . C23 . 1.389(4) yes
C22 . H221 . 0.944 no
C23 . C24 . 1.381(4) yes
C23 . H231 . 0.948 no
C24 . C25 . 1.389(4) yes
C24 . H241 . 0.938 no
C25 . C26 . 1.398(4) yes
C25 . H251 . 0.946 no
C26 . H261 . 0.939 no
C27 . C28 . 1.392(4) yes
C27 . C32 . 1.393(4) yes
C28 . C29 . 1.395(4) yes
C28 . H281 . 0.950 no
C29 . C30 . 1.380(5) yes
C29 . H291 . 0.938 no
C30 . C31 . 1.397(5) yes
C30 . H301 . 0.945 no
C31 . C32 . 1.390(4) yes
C31 . H311 . 0.957 no
C32 . H321 . 0.943 no
C33 . C34 . 1.396(4) yes
C33 . H331 . 0.941 no
C34 . C35 . 1.377(4) yes
C34 . H341 . 0.927 no
C35 . C36 . 1.387(4) yes
C35 . H351 . 0.936 no
C36 . H361 . 0.955 no
C37 . C38 . 1.383(4) yes
C37 . H371 . 0.949 no
C38 . C39 . 1.384(4) yes
C38 . H381 . 0.934 no
C39 . C40 . 1.395(4) yes
C39 . H391 . 0.947 no
C40 . H401 . 0.945 no
C42 . C43 . 1.489(3) yes
C42 . C51 . 1.395(4) yes
C43 . C48 . 1.388(4) yes
C45 . C46 . 1.398(4) yes
C45 . C49 . 1.509(4) yes
C46 . C47 . 1.379(4) yes
C46 . H461 . 0.937 no
C47 . C48 . 1.376(4) yes
C47 . H471 . 0.946 no
C48 . H481 . 0.942 no
C49 . C50 . 1.534(4) yes
C49 . H491 . 0.980 no
C49 . H492 . 0.962 no
C50 . H501 . 0.949 no
C50 . H502 . 0.956 no
C50 . H503 . 0.966 no
C51 . C52 . 1.380(4) yes
C51 . H511 . 0.955 no
C52 . C53 . 1.380(4) yes
C52 . H521 . 0.933 no
C53 . C54 . 1.390(4) yes
C53 . H531 . 0.939 no
C54 . H541 . 0.947 no
C63 . C64 . 1.572(6) yes
C63 . H631 . 0.974 no
C63 . H632 . 0.971 no
C64 . H641 . 0.989 no
C64 . H642 . 0.993 no
C64 . H643 . 0.983 no
C65 . C66 . 1.418(6) yes
C65 . H651 . 0.986 no
C65 . H652 . 0.986 no
C66 . H662 . 0.927 no
C66 . H661 . 0.902 no
C66 . H663 . 0.902 no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168339047
