#------------------------------------------------------------------------------
#$Date: 2025-08-22 23:12:46 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301866 $
#$URL: svn://www.crystallography.net/cod/cif/7/23/47/7234717.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_7234717
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         'C56 H50 Cu1 F6 N2 O2 P3'
_chemical_formula_sum            'C56 H50 Cu F6 N2 O2 P3'
_chemical_formula_weight         1053.48
_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     direct
_cell_angle_alpha                110.418(2)
_cell_angle_beta                 105.114(2)
_cell_angle_gamma                96.608(2)
_cell_formula_units_Z            2
_cell_length_a                   11.7097(7)
_cell_length_b                   14.0940(8)
_cell_length_c                   16.9221(10)
_cell_measurement_reflns_used    9769
_cell_measurement_temperature    123
_cell_measurement_theta_max      69
_cell_measurement_theta_min      3
_cell_volume                     2460.4(3)
_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    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      123
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_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  0.021
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            31167
_diffrn_reflns_theta_full        68.899
_diffrn_reflns_theta_max         68.899
_diffrn_reflns_theta_min         3.533
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.123
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.47
_refine_diff_density_min         -0.59
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9770
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         8647
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0421
_refine_ls_shift/su_max          0.0008430
_refine_ls_shift/su_mean         0.0000463
_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: 
 7.34 11.3 5.48 1.46 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1095
_refine_ls_wR_factor_gt          0.1093
_refine_ls_wR_factor_ref         0.1094
_reflns_limit_h_max              13
_reflns_limit_h_min              -14
_reflns_limit_k_max              15
_reflns_limit_k_min              -17
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                8536
_reflns_number_total             8708
_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   0.0424
_oxford_refine_ls_scale          0.14124(6)
_oxford_reflns_number_all        8653
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_cod_data_source_file            J-Mater-Chem-C-2016-4-3857.cif
_cod_data_source_block           sk079_123K
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' 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 '
_cod_original_formula_sum        'C56 H50 Cu1 F6 N2 O2 P3'
_cod_database_code               7234717
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
C1 C 1.09184(17) 0.16851(15) 0.93570(12) 0.0190 1.0000 Uani . . . . . .
C2 C 1.16873(18) 0.26776(15) 0.97929(13) 0.0229 1.0000 Uani . . . . . .
C3 C 1.29407(19) 0.27986(17) 1.00771(14) 0.0279 1.0000 Uani . . . . . .
C4 C 1.34317(18) 0.19312(18) 0.99025(14) 0.0295 1.0000 Uani . . . . . .
C5 C 1.26801(19) 0.09445(17) 0.94556(14) 0.0269 1.0000 Uani . . . . . .
C6 C 1.14179(18) 0.08173(15) 0.91863(13) 0.0217 1.0000 Uani . . . . . .
C7 C 0.89172(17) 0.18761(14) 1.00355(12) 0.0195 1.0000 Uani . . . . . .
C8 C 0.97317(18) 0.19063(15) 1.08132(13) 0.0225 1.0000 Uani . . . . . .
C9 C 0.9368(2) 0.20278(16) 1.15553(14) 0.0273 1.0000 Uani . . . . . .
C10 C 0.8201(2) 0.21200(17) 1.15339(15) 0.0299 1.0000 Uani . . . . . .
C11 C 0.7390(2) 0.20923(19) 1.07620(16) 0.0342 1.0000 Uani . . . . . .
C12 C 0.77417(19) 0.19708(17) 1.00180(14) 0.0286 1.0000 Uani . . . . . .
C13 C 0.85794(16) 0.02193(14) 0.83989(12) 0.0182 1.0000 Uani . . . . . .
C14 C 0.79720(18) -0.03582(15) 0.87564(13) 0.0224 1.0000 Uani . . . . . .
C15 C 0.73679(18) -0.13922(16) 0.82579(14) 0.0252 1.0000 Uani . . . . . .
C16 C 0.73740(18) -0.18785(15) 0.73935(14) 0.0253 1.0000 Uani . . . . . .
C17 C 0.79822(18) -0.13346(15) 0.70225(13) 0.0228 1.0000 Uani . . . . . .
C18 C 0.85529(16) -0.02927(14) 0.75218(13) 0.0188 1.0000 Uani . . . . . .
C19 C 0.86258(17) 0.00884(14) 0.62744(12) 0.0204 1.0000 Uani . . . . . .
C20 C 0.90700(19) -0.05646(16) 0.56632(14) 0.0265 1.0000 Uani . . . . . .
C21 C 0.8585(2) -0.07515(17) 0.47657(14) 0.0309 1.0000 Uani . . . . . .
C22 C 0.7665(2) -0.02904(17) 0.44947(14) 0.0299 1.0000 Uani . . . . . .
C23 C 0.72251(19) 0.03620(16) 0.51145(13) 0.0262 1.0000 Uani . . . . . .
C24 C 0.77042(17) 0.05713(14) 0.60219(13) 0.0210 1.0000 Uani . . . . . .
C25 C 0.60842(16) 0.07949(15) 0.70913(13) 0.0197 1.0000 Uani . . . . . .
C26 C 0.56238(18) -0.02771(15) 0.66330(13) 0.0234 1.0000 Uani . . . . . .
C27 C 0.4794(2) -0.07977(17) 0.68812(16) 0.0312 1.0000 Uani . . . . . .
C28 C 0.4389(2) -0.02532(19) 0.75701(16) 0.0325 1.0000 Uani . . . . . .
C29 C 0.48070(19) 0.08183(18) 0.80108(14) 0.0300 1.0000 Uani . . . . . .
C30 C 0.56702(18) 0.13395(16) 0.77837(14) 0.0245 1.0000 Uani . . . . . .
C31 C 0.64349(18) 0.22094(15) 0.62532(13) 0.0230 1.0000 Uani . . . . . .
C32 C 0.5188(2) 0.21262(18) 0.60530(15) 0.0314 1.0000 Uani . . . . . .
C33 C 0.4616(2) 0.2665(2) 0.55776(17) 0.0422 1.0000 Uani . . . . . .
C34 C 0.5277(3) 0.3271(2) 0.52871(17) 0.0438 1.0000 Uani . . . . . .
C35 C 0.6514(3) 0.33513(19) 0.54774(17) 0.0419 1.0000 Uani . . . . . .
C36 C 0.7093(2) 0.28345(17) 0.59649(15) 0.0321 1.0000 Uani . . . . . .
C37 C 1.13182(18) 0.21400(15) 0.76580(13) 0.0222 1.0000 Uani . . . . . .
C38 C 1.23855(19) 0.24307(17) 0.75011(13) 0.0257 1.0000 Uani . . . . . .
C39 C 1.26125(19) 0.33623(17) 0.74038(14) 0.0288 1.0000 Uani . . . . . .
C40 C 1.1783(2) 0.39823(16) 0.74866(14) 0.0278 1.0000 Uani . . . . . .
C41 C 1.07384(18) 0.36472(15) 0.76543(12) 0.0228 1.0000 Uani . . . . . .
C42 C 0.98170(18) 0.42785(14) 0.77648(13) 0.0229 1.0000 Uani . . . . . .
C43 C 0.9721(2) 0.50622(16) 0.74430(14) 0.0302 1.0000 Uani . . . . . .
C44 C 0.8800(2) 0.55791(16) 0.75277(15) 0.0330 1.0000 Uani . . . . . .
C45 C 0.8025(2) 0.53352(16) 0.79550(15) 0.0306 1.0000 Uani . . . . . .
C46 C 0.81943(18) 0.45682(15) 0.82926(13) 0.0240 1.0000 Uani . . . . . .
C47 C 0.74520(19) 0.43595(15) 0.88266(14) 0.0247 1.0000 Uani . . . . . .
C48 C 0.6198(2) 0.42866(16) 0.85589(15) 0.0297 1.0000 Uani . . . . . .
C49 C 0.5536(2) 0.41528(17) 0.90976(16) 0.0331 1.0000 Uani . . . . . .
C50 C 0.6114(2) 0.41118(17) 0.99095(16) 0.0341 1.0000 Uani . . . . . .
C51 C 0.7354(2) 0.42022(17) 1.01840(15) 0.0318 1.0000 Uani . . . . . .
C52 C 0.8024(2) 0.43143(16) 0.96424(14) 0.0271 1.0000 Uani . . . . . .
C53 C 1.2170(4) 0.4130(3) 0.4687(2) 0.0698 1.0000 Uani . . . . . .
C54 C 1.1409(3) 0.3800(3) 0.5159(2) 0.0626 1.0000 Uani . . . . . .
C55 C 0.9503(4) 0.2944(4) 0.4845(3) 0.0828 1.0000 Uani . . . . . .
C56 C 0.8348(3) 0.2208(3) 0.3982(3) 0.0637 1.0000 Uani . . . . . .
Cu1 Cu 0.89254(2) 0.248143(19) 0.808913(17) 0.0179 1.0000 Uani . . . . . .
P2 P 0.72647(4) 0.15344(4) 0.68760(3) 0.0179 1.0000 Uani . . . . . .
O1 O 0.91597(12) 0.02921(10) 0.71752(9) 0.0202 1.0000 Uani . . . . . .
P1 P 0.92860(4) 0.16149(3) 0.90028(3) 0.0168 1.0000 Uani . . . . . .
N1 N 1.05033(14) 0.27335(12) 0.77337(10) 0.0203 1.0000 Uani . . . . . .
N2 N 0.90548(15) 0.40259(12) 0.81796(11) 0.0211 1.0000 Uani . . . . . .
P3 P 1.41986(5) 0.62064(4) 0.73591(3) 0.0240 1.0000 Uani . . . . . .
F5 F 1.27478(12) 0.60323(11) 0.70322(10) 0.0419 1.0000 Uani . . . . . .
F3 F 1.41448(14) 0.60197(11) 0.82331(9) 0.0418 1.0000 Uani . . . . . .
F4 F 1.40633(14) 0.49850(10) 0.68514(10) 0.0400 1.0000 Uani . . . . . .
F2 F 1.43300(12) 0.74246(10) 0.78785(10) 0.0378 1.0000 Uani . . . . . .
F1 F 1.56459(12) 0.63755(11) 0.77004(11) 0.0423 1.0000 Uani . . . . . .
F6 F 1.42561(15) 0.63962(11) 0.64977(9) 0.0454 1.0000 Uani . . . . . .
O2 O 1.0359(2) 0.3129(2) 0.44700(17) 0.0814 1.0000 Uani . . . . . .
H21 H 1.1350 0.3274 0.9896 0.0275 1.0000 Uiso R . . . . .
H31 H 1.3458 0.3475 1.0390 0.0335 1.0000 Uiso R . . . . .
H41 H 1.4288 0.2012 1.0090 0.0354 1.0000 Uiso R . . . . .
H51 H 1.3023 0.0352 0.9332 0.0323 1.0000 Uiso R . . . . .
H61 H 1.0904 0.0139 0.8888 0.0260 1.0000 Uiso R . . . . .
H81 H 1.0538 0.1844 1.0837 0.0270 1.0000 Uiso R . . . . .
H91 H 0.9929 0.2048 1.2083 0.0328 1.0000 Uiso R . . . . .
H101 H 0.7956 0.2201 1.2042 0.0359 1.0000 Uiso R . . . . .
H111 H 0.6585 0.2157 1.0742 0.0410 1.0000 Uiso R . . . . .
H121 H 0.7177 0.1952 0.9492 0.0344 1.0000 Uiso R . . . . .
H141 H 0.7974 -0.0035 0.9352 0.0269 1.0000 Uiso R . . . . .
H151 H 0.6951 -0.1765 0.8510 0.0303 1.0000 Uiso R . . . . .
H161 H 0.6961 -0.2586 0.7053 0.0304 1.0000 Uiso R . . . . .
H171 H 0.8007 -0.1671 0.6435 0.0274 1.0000 Uiso R . . . . .
H201 H 0.9700 -0.0882 0.5854 0.0318 1.0000 Uiso R . . . . .
H211 H 0.8886 -0.1196 0.4340 0.0371 1.0000 Uiso R . . . . .
H221 H 0.7332 -0.0420 0.3882 0.0359 1.0000 Uiso R . . . . .
H231 H 0.6588 0.0671 0.4919 0.0314 1.0000 Uiso R . . . . .
H261 H 0.5880 -0.0651 0.6149 0.0280 1.0000 Uiso R . . . . .
H271 H 0.4503 -0.1530 0.6578 0.0374 1.0000 Uiso R . . . . .
H281 H 0.3826 -0.0613 0.7741 0.0390 1.0000 Uiso R . . . . .
H291 H 0.4504 0.1195 0.8466 0.0360 1.0000 Uiso R . . . . .
H301 H 0.5979 0.2068 0.8101 0.0294 1.0000 Uiso R . . . . .
H321 H 0.4726 0.1701 0.6242 0.0376 1.0000 Uiso R . . . . .
H331 H 0.3767 0.2616 0.5452 0.0507 1.0000 Uiso R . . . . .
H341 H 0.4881 0.3631 0.4957 0.0525 1.0000 Uiso R . . . . .
H351 H 0.6968 0.3763 0.5273 0.0502 1.0000 Uiso R . . . . .
H361 H 0.7947 0.2905 0.6105 0.0386 1.0000 Uiso R . . . . .
H371 H 1.1159 0.1494 0.7714 0.0266 1.0000 Uiso R . . . . .
H381 H 1.2950 0.1997 0.7461 0.0308 1.0000 Uiso R . . . . .
H391 H 1.3326 0.3572 0.7282 0.0346 1.0000 Uiso R . . . . .
H401 H 1.1923 0.4629 0.7430 0.0333 1.0000 Uiso R . . . . .
H431 H 1.0280 0.5237 0.7170 0.0362 1.0000 Uiso R . . . . .
H441 H 0.8699 0.6098 0.7294 0.0396 1.0000 Uiso R . . . . .
H451 H 0.7386 0.5684 0.8019 0.0367 1.0000 Uiso R . . . . .
H481 H 0.5802 0.4329 0.8010 0.0357 1.0000 Uiso R . . . . .
H491 H 0.4682 0.4089 0.8910 0.0398 1.0000 Uiso R . . . . .
H501 H 0.5656 0.4021 1.0276 0.0410 1.0000 Uiso R . . . . .
H511 H 0.7750 0.4188 1.0745 0.0382 1.0000 Uiso R . . . . .
H521 H 0.8875 0.4360 0.9828 0.0325 1.0000 Uiso R . . . . .
H531 H 1.2907 0.4591 0.5109 0.0838 1.0000 Uiso R . . . . .
H532 H 1.2346 0.3537 0.4297 0.0838 1.0000 Uiso R . . . . .
H533 H 1.1746 0.4474 0.4353 0.0838 1.0000 Uiso R . . . . .
H541 H 1.1812 0.3444 0.5491 0.0752 1.0000 Uiso R . . . . .
H542 H 1.1212 0.4381 0.5547 0.0752 1.0000 Uiso R . . . . .
H551 H 0.9763 0.2595 0.5225 0.0993 1.0000 Uiso R . . . . .
H552 H 0.9317 0.3573 0.5172 0.0993 1.0000 Uiso R . . . . .
H561 H 0.7688 0.2031 0.4171 0.0765 1.0000 Uiso R . . . . .
H562 H 0.8562 0.1593 0.3662 0.0765 1.0000 Uiso R . . . . .
H563 H 0.8117 0.2570 0.3608 0.0765 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 . C6 . 119.42(18) yes
C2 . C1 . P1 . 116.92(14) yes
C6 . C1 . P1 . 123.61(15) yes
C1 . C2 . C3 . 120.52(18) yes
C1 . C2 . H21 . 119.7 no
C3 . C2 . H21 . 119.7 no
C2 . C3 . C4 . 119.71(19) yes
C2 . C3 . H31 . 120.1 no
C4 . C3 . H31 . 120.1 no
C3 . C4 . C5 . 120.29(19) yes
C3 . C4 . H41 . 119.9 no
C5 . C4 . H41 . 119.9 no
C4 . C5 . C6 . 120.25(19) yes
C4 . C5 . H51 . 119.9 no
C6 . C5 . H51 . 119.9 no
C5 . C6 . C1 . 119.77(18) yes
C5 . C6 . H61 . 120.1 no
C1 . C6 . H61 . 120.1 no
C8 . C7 . C12 . 118.84(18) yes
C8 . C7 . P1 . 122.83(15) yes
C12 . C7 . P1 . 118.15(15) yes
C7 . C8 . C9 . 120.18(19) yes
C7 . C8 . H81 . 119.9 no
C9 . C8 . H81 . 119.9 no
C8 . C9 . C10 . 120.74(19) yes
C8 . C9 . H91 . 119.6 no
C10 . C9 . H91 . 119.6 no
C9 . C10 . C11 . 119.20(19) yes
C9 . C10 . H101 . 120.4 no
C11 . C10 . H101 . 120.4 no
C10 . C11 . C12 . 120.6(2) yes
C10 . C11 . H111 . 119.7 no
C12 . C11 . H111 . 119.7 no
C7 . C12 . C11 . 120.48(19) yes
C7 . C12 . H121 . 119.8 no
C11 . C12 . H121 . 119.8 no
C14 . C13 . C18 . 117.02(17) yes
C14 . C13 . P1 . 122.84(15) yes
C18 . C13 . P1 . 119.97(14) yes
C13 . C14 . C15 . 121.44(18) yes
C13 . C14 . H141 . 119.3 no
C15 . C14 . H141 . 119.3 no
C14 . C15 . C16 . 119.92(18) yes
C14 . C15 . H151 . 120.0 no
C16 . C15 . H151 . 120.0 no
C15 . C16 . C17 . 120.19(18) yes
C15 . C16 . H161 . 119.9 no
C17 . C16 . H161 . 119.9 no
C16 . C17 . C18 . 119.12(18) yes
C16 . C17 . H171 . 120.4 no
C18 . C17 . H171 . 120.4 no
C13 . C18 . C17 . 122.26(17) yes
C13 . C18 . O1 . 116.36(16) yes
C17 . C18 . O1 . 121.36(17) yes
C20 . C19 . C24 . 122.14(18) yes
C20 . C19 . O1 . 118.14(17) yes
C24 . C19 . O1 . 119.68(17) yes
C19 . C20 . C21 . 119.3(2) yes
C19 . C20 . H201 . 120.3 no
C21 . C20 . H201 . 120.3 no
C20 . C21 . C22 . 119.8(2) yes
C20 . C21 . H211 . 120.1 no
C22 . C21 . H211 . 120.1 no
C21 . C22 . C23 . 120.3(2) yes
C21 . C22 . H221 . 119.9 no
C23 . C22 . H221 . 119.9 no
C22 . C23 . C24 . 121.1(2) yes
C22 . C23 . H231 . 119.5 no
C24 . C23 . H231 . 119.5 no
C23 . C24 . C19 . 117.30(18) yes
C23 . C24 . P2 . 122.47(15) yes
C19 . C24 . P2 . 119.97(14) yes
C26 . C25 . C30 . 119.19(17) yes
C26 . C25 . P2 . 123.71(15) yes
C30 . C25 . P2 . 117.03(15) yes
C25 . C26 . C27 . 120.32(19) yes
C25 . C26 . H261 . 119.8 no
C27 . C26 . H261 . 119.8 no
C26 . C27 . C28 . 120.2(2) yes
C26 . C27 . H271 . 119.9 no
C28 . C27 . H271 . 119.9 no
C27 . C28 . C29 . 120.10(19) yes
C27 . C28 . H281 . 120.0 no
C29 . C28 . H281 . 120.0 no
C28 . C29 . C30 . 119.9(2) yes
C28 . C29 . H291 . 120.1 no
C30 . C29 . H291 . 120.1 no
C25 . C30 . C29 . 120.25(19) yes
C25 . C30 . H301 . 119.9 no
C29 . C30 . H301 . 119.9 no
C32 . C31 . C36 . 118.93(19) yes
C32 . C31 . P2 . 123.22(16) yes
C36 . C31 . P2 . 117.84(16) yes
C31 . C32 . C33 . 120.1(2) yes
C31 . C32 . H321 . 119.9 no
C33 . C32 . H321 . 119.9 no
C32 . C33 . C34 . 120.3(2) yes
C32 . C33 . H331 . 119.8 no
C34 . C33 . H331 . 119.8 no
C33 . C34 . C35 . 119.9(2) yes
C33 . C34 . H341 . 120.0 no
C35 . C34 . H341 . 120.0 no
C34 . C35 . C36 . 120.1(2) yes
C34 . C35 . H351 . 119.9 no
C36 . C35 . H351 . 119.9 no
C31 . C36 . C35 . 120.6(2) yes
C31 . C36 . H361 . 119.7 no
C35 . C36 . H361 . 119.7 no
C38 . C37 . N1 . 122.73(19) yes
C38 . C37 . H371 . 118.6 no
N1 . C37 . H371 . 118.6 no
C37 . C38 . C39 . 118.9(2) yes
C37 . C38 . H381 . 120.5 no
C39 . C38 . H381 . 120.5 no
C38 . C39 . C40 . 118.80(19) yes
C38 . C39 . H391 . 120.6 no
C40 . C39 . H391 . 120.6 no
C39 . C40 . C41 . 119.19(19) yes
C39 . C40 . H401 . 120.4 no
C41 . C40 . H401 . 120.4 no
C40 . C41 . C42 . 122.20(18) yes
C40 . C41 . N1 . 122.22(19) yes
C42 . C41 . N1 . 115.58(17) yes
C41 . C42 . C43 . 122.14(19) yes
C41 . C42 . N2 . 115.62(17) yes
C43 . C42 . N2 . 122.22(19) yes
C42 . C43 . C44 . 118.9(2) yes
C42 . C43 . H431 . 120.6 no
C44 . C43 . H431 . 120.6 no
C43 . C44 . C45 . 119.4(2) yes
C43 . C44 . H441 . 120.3 no
C45 . C44 . H441 . 120.3 no
C44 . C45 . C46 . 119.1(2) yes
C44 . C45 . H451 . 120.5 no
C46 . C45 . H451 . 120.5 no
C45 . C46 . C47 . 120.22(19) yes
C45 . C46 . N2 . 122.07(19) yes
C47 . C46 . N2 . 117.66(17) yes
C46 . C47 . C48 . 120.96(19) yes
C46 . C47 . C52 . 119.45(19) yes
C48 . C47 . C52 . 119.4(2) yes
C47 . C48 . C49 . 119.8(2) yes
C47 . C48 . H481 . 120.1 no
C49 . C48 . H481 . 120.1 no
C48 . C49 . C50 . 120.3(2) yes
C48 . C49 . H491 . 119.8 no
C50 . C49 . H491 . 119.8 no
C49 . C50 . C51 . 120.1(2) yes
C49 . C50 . H501 . 120.0 no
C51 . C50 . H501 . 120.0 no
C50 . C51 . C52 . 120.2(2) yes
C50 . C51 . H511 . 119.9 no
C52 . C51 . H511 . 119.9 no
C47 . C52 . C51 . 120.2(2) yes
C47 . C52 . H521 . 119.9 no
C51 . C52 . H521 . 119.9 no
C54 . C53 . H531 . 109.5 no
C54 . C53 . H532 . 109.5 no
H531 . C53 . H532 . 109.5 no
C54 . C53 . H533 . 109.5 no
H531 . C53 . H533 . 109.5 no
H532 . C53 . H533 . 109.5 no
C53 . C54 . O2 . 103.9(3) yes
C53 . C54 . H541 . 110.8 no
O2 . C54 . H541 . 110.8 no
C53 . C54 . H542 . 110.8 no
O2 . C54 . H542 . 110.8 no
H541 . C54 . H542 . 109.5 no
C56 . C55 . O2 . 102.5(3) yes
C56 . C55 . H551 . 111.2 no
O2 . C55 . H551 . 111.2 no
C56 . C55 . H552 . 111.2 no
O2 . C55 . H552 . 111.2 no
H551 . C55 . H552 . 109.5 no
C55 . C56 . H561 . 109.5 no
C55 . C56 . H562 . 109.5 no
H561 . C56 . H562 . 109.5 no
C55 . C56 . H563 . 109.5 no
H561 . C56 . H563 . 109.5 no
H562 . C56 . H563 . 109.5 no
P2 . Cu1 . P1 . 109.407(19) yes
P2 . Cu1 . N1 . 112.07(5) yes
P1 . Cu1 . N1 . 107.78(5) yes
P2 . Cu1 . N2 . 104.63(5) yes
P1 . Cu1 . N2 . 139.15(5) yes
N1 . Cu1 . N2 . 78.65(6) yes
C24 . P2 . C31 . 102.39(9) yes
C24 . P2 . C25 . 105.59(9) yes
C31 . P2 . C25 . 103.70(9) yes
C24 . P2 . Cu1 . 110.29(6) yes
C31 . P2 . Cu1 . 118.46(6) yes
C25 . P2 . Cu1 . 114.98(6) yes
C19 . O1 . C18 . 116.23(14) yes
C13 . P1 . C7 . 100.66(8) yes
C13 . P1 . C1 . 104.86(8) yes
C7 . P1 . C1 . 103.09(9) yes
C13 . P1 . Cu1 . 111.41(6) yes
C7 . P1 . Cu1 . 127.26(6) yes
C1 . P1 . Cu1 . 107.42(6) yes
C41 . N1 . C37 . 118.14(17) yes
C41 . N1 . Cu1 . 113.96(13) yes
C37 . N1 . Cu1 . 127.64(13) yes
C42 . N2 . C46 . 118.22(17) yes
C42 . N2 . Cu1 . 112.09(13) yes
C46 . N2 . Cu1 . 124.87(13) yes
F5 . P3 . F3 . 89.51(8) yes
F5 . P3 . F4 . 89.63(8) yes
F3 . P3 . F4 . 89.30(8) yes
F5 . P3 . F2 . 90.24(7) yes
F3 . P3 . F2 . 89.88(8) yes
F4 . P3 . F2 . 179.17(8) yes
F5 . P3 . F1 . 178.98(8) yes
F3 . P3 . F1 . 89.47(8) yes
F4 . P3 . F1 . 90.29(8) yes
F2 . P3 . F1 . 89.82(8) yes
F5 . P3 . F6 . 90.65(9) yes
F3 . P3 . F6 . 179.73(8) yes
F4 . P3 . F6 . 90.92(8) yes
F2 . P3 . F6 . 89.90(8) yes
F1 . P3 . F6 . 90.37(9) yes
C54 . O2 . C55 . 108.0(3) 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 . 1.398(3) yes
C1 . C6 . 1.388(3) yes
C1 . P1 . 1.8277(19) yes
C2 . C3 . 1.390(3) yes
C2 . H21 . 0.950 no
C3 . C4 . 1.382(3) yes
C3 . H31 . 0.950 no
C4 . C5 . 1.385(3) yes
C4 . H41 . 0.950 no
C5 . C6 . 1.398(3) yes
C5 . H51 . 0.950 no
C6 . H61 . 0.950 no
C7 . C8 . 1.393(3) yes
C7 . C12 . 1.392(3) yes
C7 . P1 . 1.8323(19) yes
C8 . C9 . 1.390(3) yes
C8 . H81 . 0.950 no
C9 . C10 . 1.380(3) yes
C9 . H91 . 0.950 no
C10 . C11 . 1.385(3) yes
C10 . H101 . 0.950 no
C11 . C12 . 1.386(3) yes
C11 . H111 . 0.950 no
C12 . H121 . 0.950 no
C13 . C14 . 1.403(3) yes
C13 . C18 . 1.396(3) yes
C13 . P1 . 1.8384(18) yes
C14 . C15 . 1.389(3) yes
C14 . H141 . 0.950 no
C15 . C16 . 1.384(3) yes
C15 . H151 . 0.950 no
C16 . C17 . 1.390(3) yes
C16 . H161 . 0.950 no
C17 . C18 . 1.390(3) yes
C17 . H171 . 0.950 no
C18 . O1 . 1.396(2) yes
C19 . C20 . 1.383(3) yes
C19 . C24 . 1.394(3) yes
C19 . O1 . 1.398(2) yes
C20 . C21 . 1.391(3) yes
C20 . H201 . 0.950 no
C21 . C22 . 1.379(3) yes
C21 . H211 . 0.950 no
C22 . C23 . 1.389(3) yes
C22 . H221 . 0.950 no
C23 . C24 . 1.399(3) yes
C23 . H231 . 0.950 no
C24 . P2 . 1.837(2) yes
C25 . C26 . 1.397(3) yes
C25 . C30 . 1.397(3) yes
C25 . P2 . 1.8236(19) yes
C26 . C27 . 1.386(3) yes
C26 . H261 . 0.950 no
C27 . C28 . 1.386(3) yes
C27 . H271 . 0.950 no
C28 . C29 . 1.389(3) yes
C28 . H281 . 0.950 no
C29 . C30 . 1.392(3) yes
C29 . H291 . 0.950 no
C30 . H301 . 0.950 no
C31 . C32 . 1.392(3) yes
C31 . C36 . 1.396(3) yes
C31 . P2 . 1.827(2) yes
C32 . C33 . 1.391(3) yes
C32 . H321 . 0.950 no
C33 . C34 . 1.382(4) yes
C33 . H331 . 0.950 no
C34 . C35 . 1.382(4) yes
C34 . H341 . 0.950 no
C35 . C36 . 1.383(3) yes
C35 . H351 . 0.950 no
C36 . H361 . 0.950 no
C37 . C38 . 1.390(3) yes
C37 . N1 . 1.341(3) yes
C37 . H371 . 0.950 no
C38 . C39 . 1.384(3) yes
C38 . H381 . 0.950 no
C39 . C40 . 1.381(3) yes
C39 . H391 . 0.950 no
C40 . C41 . 1.394(3) yes
C40 . H401 . 0.950 no
C41 . C42 . 1.484(3) yes
C41 . N1 . 1.346(3) yes
C42 . C43 . 1.395(3) yes
C42 . N2 . 1.358(3) yes
C43 . C44 . 1.379(3) yes
C43 . H431 . 0.950 no
C44 . C45 . 1.381(3) yes
C44 . H441 . 0.950 no
C45 . C46 . 1.398(3) yes
C45 . H451 . 0.950 no
C46 . C47 . 1.481(3) yes
C46 . N2 . 1.346(3) yes
C47 . C48 . 1.399(3) yes
C47 . C52 . 1.396(3) yes
C48 . C49 . 1.387(3) yes
C48 . H481 . 0.950 no
C49 . C50 . 1.389(4) yes
C49 . H491 . 0.950 no
C50 . C51 . 1.380(3) yes
C50 . H501 . 0.950 no
C51 . C52 . 1.389(3) yes
C51 . H511 . 0.950 no
C52 . H521 . 0.950 no
C53 . C54 . 1.477(5) yes
C53 . H531 . 0.950 no
C53 . H532 . 0.950 no
C53 . H533 . 0.950 no
C54 . O2 . 1.408(4) yes
C54 . H541 . 0.950 no
C54 . H542 . 0.950 no
C55 . C56 . 1.621(6) yes
C55 . O2 . 1.364(4) yes
C55 . H551 . 0.950 no
C55 . H552 . 0.950 no
C56 . H561 . 0.950 no
C56 . H562 . 0.950 no
C56 . H563 . 0.950 no
Cu1 . P2 . 2.2774(5) yes
Cu1 . P1 . 2.2707(5) yes
Cu1 . N1 . 2.1164(16) yes
Cu1 . N2 . 2.1129(16) yes
P3 . F5 . 1.6036(14) yes
P3 . F3 . 1.6053(14) yes
P3 . F4 . 1.6003(13) yes
P3 . F2 . 1.5999(13) yes
P3 . F1 . 1.6010(14) yes
P3 . F6 . 1.5875(14) yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168339048
