#------------------------------------------------------------------------------
#$Date: 2019-10-18 11:09:20 +0300 (Fri, 18 Oct 2019) $
#$Revision: 219420 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/47/7234718.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_7234718
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 H49 Cl2 Cu1 F6 N2 O2.50 P3'
_chemical_formula_sum            'C52 H49 Cl2 Cu F6 N2 O2.5 P3'
_chemical_formula_weight         1083.33
_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                110.648(4)
_cell_angle_beta                 96.075(4)
_cell_angle_gamma                108.716(3)
_cell_formula_units_Z            2
_cell_length_a                   10.9607(7)
_cell_length_b                   15.1290(10)
_cell_length_c                   18.4236(13)
_cell_measurement_reflns_used    6966
_cell_measurement_temperature    123
_cell_measurement_theta_max      69
_cell_measurement_theta_min      3
_cell_volume                     2623.7(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 0.956
_diffrn_measured_fraction_theta_max 0.956
_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  0.044
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            32742
_diffrn_reflns_theta_full        69.990
_diffrn_reflns_theta_max         69.995
_diffrn_reflns_theta_min         3.331
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.926
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1114
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.11
_refine_diff_density_min         -1.45
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.6844
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         9439
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0694
_refine_ls_shift/su_max          0.0006537
_refine_ls_shift/su_mean         0.0000218
_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: 
 7.09 9.29 2.52 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1894
_refine_ls_wR_factor_gt          0.1860
_refine_ls_wR_factor_ref         0.1894
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              17
_reflns_limit_k_min              -17
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                8432
_reflns_number_total             9509
_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   0.0756
_oxford_refine_ls_scale          0.11494(5)
_oxford_reflns_number_all        9446
_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           SK080_123K
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C52 H49 Cl2 Cu1 F6 N2 O2.50 P3'
_cod_database_code               7234718
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 0.1148(4) 0.1159(3) 0.6210(2) 0.0288 1.0000 Uani . . . . . .
C2 C -0.0084(4) 0.0362(3) 0.5948(3) 0.0352 1.0000 Uani . . . . . .
C3 C -0.1181(4) 0.0542(3) 0.5695(3) 0.0377 1.0000 Uani . . . . . .
C4 C -0.1016(4) 0.1483(3) 0.5693(2) 0.0344 1.0000 Uani . . . . . .
C5 C 0.0251(4) 0.2259(3) 0.5982(2) 0.0274 1.0000 Uani . . . . . .
C6 C 0.0522(4) 0.3309(3) 0.6030(2) 0.0289 1.0000 Uani . . . . . .
C7 C -0.0491(5) 0.3604(4) 0.5805(3) 0.0446 1.0000 Uani . . . . . .
C8 C -0.0158(5) 0.4610(4) 0.5890(4) 0.0533 1.0000 Uani . . . . . .
C9 C 0.1141(5) 0.5263(4) 0.6174(3) 0.0460 1.0000 Uani . . . . . .
C10 C 0.2113(4) 0.4936(3) 0.6390(2) 0.0319 1.0000 Uani . . . . . .
C11 C 0.3564(5) 0.5635(3) 0.6709(3) 0.0386 1.0000 Uani . . . . . .
C12 C 0.3813(8) 0.6695(5) 0.7308(8) 0.1364 1.0000 Uani . . . . . .
C13 C 0.2558(3) 0.3991(3) 0.8585(2) 0.0249 1.0000 Uani . . . . . .
C14 C 0.1503(4) 0.4232(3) 0.8335(2) 0.0328 1.0000 Uani . . . . . .
C15 C 0.0528(4) 0.4246(4) 0.8751(3) 0.0397 1.0000 Uani . . . . . .
C16 C 0.0570(4) 0.4012(3) 0.9413(3) 0.0386 1.0000 Uani . . . . . .
C17 C 0.1591(4) 0.3775(3) 0.9664(2) 0.0364 1.0000 Uani . . . . . .
C18 C 0.2605(4) 0.3770(3) 0.9257(2) 0.0301 1.0000 Uani . . . . . .
C19 C 0.4670(4) 0.3278(3) 0.8353(2) 0.0240 1.0000 Uani . . . . . .
C20 C 0.5926(4) 0.3746(3) 0.8878(2) 0.0315 1.0000 Uani . . . . . .
C21 C 0.6496(4) 0.3167(4) 0.9117(3) 0.0399 1.0000 Uani . . . . . .
C22 C 0.5862(5) 0.2133(4) 0.8840(3) 0.0432 1.0000 Uani . . . . . .
C23 C 0.4607(6) 0.1653(4) 0.8319(3) 0.0507 1.0000 Uani . . . . . .
C24 C 0.4030(5) 0.2218(3) 0.8077(3) 0.0389 1.0000 Uani . . . . . .
C25 C 0.5018(4) 0.5307(3) 0.8500(2) 0.0232 1.0000 Uani . . . . . .
C26 C 0.4896(4) 0.6081(3) 0.9142(2) 0.0276 1.0000 Uani . . . . . .
C27 C 0.5799(4) 0.7088(3) 0.9410(2) 0.0319 1.0000 Uani . . . . . .
C28 C 0.6839(4) 0.7343(3) 0.9057(2) 0.0296 1.0000 Uani . . . . . .
C29 C 0.7000(4) 0.6585(3) 0.8414(2) 0.0259 1.0000 Uani . . . . . .
C30 C 0.6089(4) 0.5591(3) 0.8157(2) 0.0230 1.0000 Uani . . . . . .
C31 C 0.6563(3) 0.5069(3) 0.6904(2) 0.0228 1.0000 Uani . . . . . .
C32 C 0.7497(4) 0.6044(3) 0.7095(2) 0.0238 1.0000 Uani . . . . . .
C33 C 0.7803(4) 0.6284(3) 0.6453(2) 0.0284 1.0000 Uani . . . . . .
C34 C 0.7178(4) 0.5569(3) 0.5664(2) 0.0288 1.0000 Uani . . . . . .
C35 C 0.6279(4) 0.4608(3) 0.5504(2) 0.0266 1.0000 Uani . . . . . .
C36 C 0.5952(3) 0.4330(3) 0.6132(2) 0.0224 1.0000 Uani . . . . . .
C37 C 0.8112(4) 0.6760(3) 0.7978(2) 0.0276 1.0000 Uani . . . . . .
C38 C 0.9195(4) 0.6431(4) 0.8299(3) 0.0361 1.0000 Uani . . . . . .
C39 C 0.8765(4) 0.7885(3) 0.8114(3) 0.0364 1.0000 Uani . . . . . .
C40 C 0.5508(3) 0.2428(3) 0.6314(2) 0.0228 1.0000 Uani . . . . . .
C41 C 0.6779(4) 0.2861(3) 0.6799(2) 0.0312 1.0000 Uani . . . . . .
C42 C 0.7313(4) 0.2263(3) 0.7054(3) 0.0374 1.0000 Uani . . . . . .
C43 C 0.6591(4) 0.1244(3) 0.6825(3) 0.0370 1.0000 Uani . . . . . .
C44 C 0.5303(4) 0.0779(3) 0.6313(3) 0.0413 1.0000 Uani . . . . . .
C45 C 0.4772(4) 0.1372(3) 0.6075(3) 0.0355 1.0000 Uani . . . . . .
C46 C 0.4104(3) 0.2404(3) 0.4921(2) 0.0212 1.0000 Uani . . . . . .
C47 C 0.4961(4) 0.2085(3) 0.4469(2) 0.0290 1.0000 Uani . . . . . .
C48 C 0.4521(4) 0.1527(3) 0.3652(2) 0.0329 1.0000 Uani . . . . . .
C49 C 0.3222(4) 0.1257(3) 0.3262(2) 0.0300 1.0000 Uani . . . . . .
C50 C 0.2357(4) 0.1563(3) 0.3700(2) 0.0262 1.0000 Uani . . . . . .
C51 C 0.2794(3) 0.2130(3) 0.4522(2) 0.0219 1.0000 Uani . . . . . .
C52 C 0.0653(8) 1.0995(6) 0.8656(5) 0.0811 1.0000 Uani . . . . . .
Cu1 Cu 0.30749(5) 0.33518(4) 0.66683(3) 0.0209 1.0000 Uani . . . . . .
P2 P 0.38278(8) 0.39789(7) 0.80145(5) 0.0211 1.0000 Uani . . . . . .
O1 O 0.6183(2) 0.48022(18) 0.75205(14) 0.0226 1.0000 Uani . . . . . .
P1 P 0.46397(8) 0.31339(7) 0.60012(5) 0.0200 1.0000 Uani . . . . . .
N2 N 0.1799(3) 0.3973(2) 0.63198(17) 0.0250 1.0000 Uani . . . . . .
N1 N 0.1319(3) 0.2091(2) 0.62401(18) 0.0243 1.0000 Uani . . . . . .
Cl1 Cl -0.0193(2) 1.12637(15) 0.79716(11) 0.0900 1.0000 Uani . . . . . .
Cl2 Cl -0.0165(3) 1.08342(19) 0.93884(13) 0.1258 1.0000 Uani . . . . . .
P3 P 0.16998(9) 0.85385(8) 0.66066(6) 0.0298 1.0000 Uani . . . . . .
F5 F 0.1150(3) 0.7697(2) 0.6961(2) 0.0539 1.0000 Uani . . . . . .
F6 F 0.2243(3) 0.7790(2) 0.60021(17) 0.0538 1.0000 Uani . . . . . .
F4 F 0.3084(2) 0.9031(2) 0.72593(16) 0.0426 1.0000 Uani . . . . . .
F2 F 0.2240(3) 0.9362(3) 0.6255(2) 0.0681 1.0000 Uani . . . . . .
F1 F 0.0311(2) 0.8040(2) 0.59562(17) 0.0461 1.0000 Uani . . . . . .
F3 F 0.1141(3) 0.9263(2) 0.72175(19) 0.0566 1.0000 Uani . . . . . .
O2 O -0.2875(6) 1.2025(5) 1.0678(4) 0.1027 1.0000 Uani . . . . . .
O3 O 0.2622(13) 0.9902(6) 0.9476(6) 0.0891 0.5000 Uani . . . . . .
H11 H 0.1908 0.1040 0.6378 0.0349 1.0000 Uiso R . . . . .
H21 H -0.0174 -0.0287 0.5941 0.0425 1.0000 Uiso R . . . . .
H31 H -0.2044 0.0018 0.5523 0.0453 1.0000 Uiso R . . . . .
H41 H -0.1758 0.1603 0.5497 0.0415 1.0000 Uiso R . . . . .
H71 H -0.1387 0.3128 0.5597 0.0540 1.0000 Uiso R . . . . .
H81 H -0.0826 0.4837 0.5753 0.0641 1.0000 Uiso R . . . . .
H91 H 0.1384 0.5948 0.6225 0.0553 1.0000 Uiso R . . . . .
H111 H 0.4013 0.5334 0.6957 0.0465 1.0000 Uiso R . . . . .
H112 H 0.3916 0.5698 0.6272 0.0465 1.0000 Uiso R . . . . .
H121 H 0.4742 0.7093 0.7484 0.1625 1.0000 Uiso R . . . . .
H122 H 0.3476 0.6647 0.7753 0.1625 1.0000 Uiso R . . . . .
H123 H 0.3378 0.7011 0.7068 0.1625 1.0000 Uiso R . . . . .
H141 H 0.1458 0.4386 0.7878 0.0397 1.0000 Uiso R . . . . .
H151 H -0.0179 0.4419 0.8581 0.0479 1.0000 Uiso R . . . . .
H161 H -0.0112 0.4015 0.9691 0.0465 1.0000 Uiso R . . . . .
H171 H 0.1619 0.3614 1.0118 0.0439 1.0000 Uiso R . . . . .
H181 H 0.3321 0.3615 0.9439 0.0363 1.0000 Uiso R . . . . .
H201 H 0.6393 0.4465 0.9073 0.0379 1.0000 Uiso R . . . . .
H211 H 0.7347 0.3498 0.9481 0.0482 1.0000 Uiso R . . . . .
H221 H 0.6273 0.1744 0.9002 0.0521 1.0000 Uiso R . . . . .
H231 H 0.4147 0.0934 0.8130 0.0607 1.0000 Uiso R . . . . .
H241 H 0.3176 0.1881 0.7714 0.0469 1.0000 Uiso R . . . . .
H261 H 0.4197 0.5922 0.9397 0.0332 1.0000 Uiso R . . . . .
H271 H 0.5700 0.7610 0.9844 0.0384 1.0000 Uiso R . . . . .
H281 H 0.7445 0.8034 0.9252 0.0357 1.0000 Uiso R . . . . .
H331 H 0.8440 0.6939 0.6553 0.0341 1.0000 Uiso R . . . . .
H341 H 0.7377 0.5751 0.5234 0.0347 1.0000 Uiso R . . . . .
H351 H 0.5875 0.4127 0.4965 0.0322 1.0000 Uiso R . . . . .
H381 H 0.9593 0.6865 0.8849 0.0435 1.0000 Uiso R . . . . .
H382 H 0.9856 0.6484 0.8004 0.0435 1.0000 Uiso R . . . . .
H383 H 0.8794 0.5743 0.8238 0.0435 1.0000 Uiso R . . . . .
H391 H 0.9130 0.8297 0.8671 0.0439 1.0000 Uiso R . . . . .
H392 H 0.9453 0.7962 0.7840 0.0439 1.0000 Uiso R . . . . .
H393 H 0.8118 0.8092 0.7916 0.0439 1.0000 Uiso R . . . . .
H411 H 0.7293 0.3568 0.6960 0.0375 1.0000 Uiso R . . . . .
H421 H 0.8187 0.2569 0.7390 0.0450 1.0000 Uiso R . . . . .
H431 H 0.6957 0.0849 0.7010 0.0445 1.0000 Uiso R . . . . .
H441 H 0.4807 0.0066 0.6136 0.0495 1.0000 Uiso R . . . . .
H451 H 0.3895 0.1066 0.5744 0.0429 1.0000 Uiso R . . . . .
H471 H 0.5852 0.2257 0.4730 0.0350 1.0000 Uiso R . . . . .
H481 H 0.5115 0.1328 0.3354 0.0396 1.0000 Uiso R . . . . .
H491 H 0.2920 0.0864 0.2700 0.0361 1.0000 Uiso R . . . . .
H501 H 0.1465 0.1383 0.3434 0.0316 1.0000 Uiso R . . . . .
H511 H 0.2197 0.2334 0.4816 0.0265 1.0000 Uiso R . . . . .
H521 H 0.1495 1.1543 0.8913 0.0966 1.0000 Uiso R . . . . .
H522 H 0.0778 1.0382 0.8376 0.0966 1.0000 Uiso R . . . . .
H3 H 0.1956 1.0127 0.9457 0.1045 0.5000 Uiso R . . . . .
H30 H 0.2732 0.9704 0.8974 0.1045 0.5000 Uiso R . . . . .
H2 H -0.2326 1.1782 1.0415 0.1206 1.0000 Uiso R . . . . .
H20 H -0.2523 1.2082 1.1165 0.1206 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'
Cl 0.3639 0.7018 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 '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 . 123.1(4) yes
C2 . C1 . H11 . 118.4 no
N1 . C1 . H11 . 118.4 no
C1 . C2 . C3 . 117.7(4) yes
C1 . C2 . H21 . 121.1 no
C3 . C2 . H21 . 121.1 no
C2 . C3 . C4 . 119.8(4) yes
C2 . C3 . H31 . 120.1 no
C4 . C3 . H31 . 120.1 no
C3 . C4 . C5 . 119.4(4) yes
C3 . C4 . H41 . 120.3 no
C5 . C4 . H41 . 120.3 no
C4 . C5 . C6 . 123.3(4) yes
C4 . C5 . N1 . 120.9(4) yes
C6 . C5 . N1 . 115.7(3) yes
C5 . C6 . C7 . 122.2(4) yes
C5 . C6 . N2 . 116.3(3) yes
C7 . C6 . N2 . 121.5(4) yes
C6 . C7 . C8 . 118.6(4) yes
C6 . C7 . H71 . 120.7 no
C8 . C7 . H71 . 120.7 no
C7 . C8 . C9 . 119.0(4) yes
C7 . C8 . H81 . 120.5 no
C9 . C8 . H81 . 120.5 no
C8 . C9 . C10 . 120.4(4) yes
C8 . C9 . H91 . 119.8 no
C10 . C9 . H91 . 119.8 no
C9 . C10 . C11 . 122.2(4) yes
C9 . C10 . N2 . 121.0(4) yes
C11 . C10 . N2 . 116.8(4) yes
C10 . C11 . C12 . 113.9(5) yes
C10 . C11 . H111 . 108.3 no
C12 . C11 . H111 . 108.6 no
C10 . C11 . H112 . 108.4 no
C12 . C11 . H112 . 108.0 no
H111 . C11 . H112 . 109.5 no
C11 . C12 . H121 . 109.5 no
C11 . C12 . H122 . 109.1 no
H121 . C12 . H122 . 109.5 no
C11 . C12 . H123 . 109.7 no
H121 . C12 . H123 . 109.5 no
H122 . C12 . H123 . 109.5 no
C14 . C13 . C18 . 118.9(3) yes
C14 . C13 . P2 . 118.7(3) yes
C18 . C13 . P2 . 122.4(3) yes
C13 . C14 . C15 . 120.2(4) yes
C13 . C14 . H141 . 119.9 no
C15 . C14 . H141 . 119.9 no
C14 . C15 . C16 . 120.6(4) yes
C14 . C15 . H151 . 119.7 no
C16 . C15 . H151 . 119.7 no
C15 . C16 . C17 . 119.9(4) yes
C15 . C16 . H161 . 120.1 no
C17 . C16 . H161 . 120.0 no
C16 . C17 . C18 . 120.4(4) yes
C16 . C17 . H171 . 119.8 no
C18 . C17 . H171 . 119.8 no
C17 . C18 . C13 . 119.9(4) yes
C17 . C18 . H181 . 120.1 no
C13 . C18 . H181 . 120.0 no
C20 . C19 . C24 . 117.7(4) yes
C20 . C19 . P2 . 123.5(3) yes
C24 . C19 . P2 . 118.8(3) yes
C19 . C20 . C21 . 120.3(4) yes
C19 . C20 . H201 . 119.8 no
C21 . C20 . H201 . 119.9 no
C20 . C21 . C22 . 121.4(4) yes
C20 . C21 . H211 . 119.3 no
C22 . C21 . H211 . 119.3 no
C21 . C22 . C23 . 119.2(4) yes
C21 . C22 . H221 . 120.4 no
C23 . C22 . H221 . 120.4 no
C22 . C23 . C24 . 120.0(4) yes
C22 . C23 . H231 . 120.0 no
C24 . C23 . H231 . 120.0 no
C19 . C24 . C23 . 121.4(4) yes
C19 . C24 . H241 . 119.3 no
C23 . C24 . H241 . 119.3 no
C26 . C25 . C30 . 117.1(3) yes
C26 . C25 . P2 . 125.4(3) yes
C30 . C25 . P2 . 117.3(3) yes
C25 . C26 . C27 . 120.1(3) yes
C25 . C26 . H261 . 120.0 no
C27 . C26 . H261 . 120.0 no
C26 . C27 . C28 . 121.4(4) yes
C26 . C27 . H271 . 119.3 no
C28 . C27 . H271 . 119.3 no
C27 . C28 . C29 . 120.3(3) yes
C27 . C28 . H281 . 119.9 no
C29 . C28 . H281 . 119.9 no
C28 . C29 . C30 . 117.3(3) yes
C28 . C29 . C37 . 125.6(3) yes
C30 . C29 . C37 . 117.1(3) yes
C25 . C30 . C29 . 123.8(3) yes
C25 . C30 . O1 . 115.7(3) yes
C29 . C30 . O1 . 120.5(3) yes
C32 . C31 . C36 . 124.5(3) yes
C32 . C31 . O1 . 119.1(3) yes
C36 . C31 . O1 . 116.4(3) yes
C31 . C32 . C33 . 116.7(3) yes
C31 . C32 . C37 . 118.1(3) yes
C33 . C32 . C37 . 125.2(3) yes
C32 . C33 . C34 . 120.6(3) yes
C32 . C33 . H331 . 119.7 no
C34 . C33 . H331 . 119.7 no
C33 . C34 . C35 . 120.8(3) yes
C33 . C34 . H341 . 119.6 no
C35 . C34 . H341 . 119.6 no
C34 . C35 . C36 . 120.5(3) yes
C34 . C35 . H351 . 119.7 no
C36 . C35 . H351 . 119.7 no
C35 . C36 . C31 . 116.9(3) yes
C35 . C36 . P1 . 124.7(3) yes
C31 . C36 . P1 . 117.9(3) yes
C29 . C37 . C32 . 106.8(3) yes
C29 . C37 . C38 . 108.6(3) yes
C32 . C37 . C38 . 107.8(3) yes
C29 . C37 . C39 . 112.1(3) yes
C32 . C37 . C39 . 112.7(3) yes
C38 . C37 . C39 . 108.7(3) yes
C37 . C38 . H381 . 109.5 no
C37 . C38 . H382 . 109.5 no
H381 . C38 . H382 . 109.5 no
C37 . C38 . H383 . 109.5 no
H381 . C38 . H383 . 109.5 no
H382 . C38 . H383 . 109.5 no
C37 . C39 . H391 . 109.4 no
C37 . C39 . H392 . 109.5 no
H391 . C39 . H392 . 109.5 no
C37 . C39 . H393 . 109.5 no
H391 . C39 . H393 . 109.5 no
H392 . C39 . H393 . 109.5 no
C41 . C40 . C45 . 118.6(3) yes
C41 . C40 . P1 . 124.9(3) yes
C45 . C40 . P1 . 116.4(3) yes
C40 . C41 . C42 . 120.3(4) yes
C40 . C41 . H411 . 119.9 no
C42 . C41 . H411 . 119.9 no
C41 . C42 . C43 . 120.8(4) yes
C41 . C42 . H421 . 119.6 no
C43 . C42 . H421 . 119.6 no
C42 . C43 . C44 . 120.0(4) yes
C42 . C43 . H431 . 120.0 no
C44 . C43 . H431 . 120.0 no
C43 . C44 . C45 . 119.1(4) yes
C43 . C44 . H441 . 120.5 no
C45 . C44 . H441 . 120.4 no
C40 . C45 . C44 . 121.3(4) yes
C40 . C45 . H451 . 119.3 no
C44 . C45 . H451 . 119.4 no
C47 . C46 . C51 . 118.4(3) yes
C47 . C46 . P1 . 122.2(3) yes
C51 . C46 . P1 . 119.5(3) yes
C46 . C47 . C48 . 120.7(3) yes
C46 . C47 . H471 . 119.6 no
C48 . C47 . H471 . 119.7 no
C47 . C48 . C49 . 120.6(4) yes
C47 . C48 . H481 . 119.7 no
C49 . C48 . H481 . 119.7 no
C48 . C49 . C50 . 119.6(4) yes
C48 . C49 . H491 . 120.3 no
C50 . C49 . H491 . 120.2 no
C49 . C50 . C51 . 120.2(3) yes
C49 . C50 . H501 . 119.9 no
C51 . C50 . H501 . 119.9 no
C46 . C51 . C50 . 120.6(3) yes
C46 . C51 . H511 . 119.7 no
C50 . C51 . H511 . 119.7 no
Cl1 . C52 . Cl2 . 113.8(5) yes
Cl1 . C52 . H521 . 108.4 no
Cl2 . C52 . H521 . 108.4 no
Cl1 . C52 . H522 . 108.4 no
Cl2 . C52 . H522 . 108.4 no
H521 . C52 . H522 . 109.5 no
P2 . Cu1 . P1 . 113.33(4) yes
P2 . Cu1 . N2 . 113.26(9) yes
P1 . Cu1 . N2 . 119.59(8) yes
P2 . Cu1 . N1 . 112.16(9) yes
P1 . Cu1 . N1 . 113.96(9) yes
N2 . Cu1 . N1 . 80.40(12) yes
C13 . P2 . C25 . 102.27(17) yes
C13 . P2 . C19 . 102.96(17) yes
C25 . P2 . C19 . 103.84(16) yes
C13 . P2 . Cu1 . 115.69(12) yes
C25 . P2 . Cu1 . 115.71(11) yes
C19 . P2 . Cu1 . 114.60(12) yes
C31 . O1 . C30 . 114.2(3) yes
C36 . P1 . C40 . 105.12(16) yes
C36 . P1 . C46 . 103.75(16) yes
C40 . P1 . C46 . 101.72(16) yes
C36 . P1 . Cu1 . 114.11(12) yes
C40 . P1 . Cu1 . 112.65(11) yes
C46 . P1 . Cu1 . 117.96(12) yes
C6 . N2 . C10 . 119.5(3) yes
C6 . N2 . Cu1 . 113.2(3) yes
C10 . N2 . Cu1 . 127.2(3) yes
C5 . N1 . C1 . 118.9(3) yes
C5 . N1 . Cu1 . 114.3(3) yes
C1 . N1 . Cu1 . 126.8(3) yes
F5 . P3 . F6 . 89.36(18) yes
F5 . P3 . F4 . 89.41(16) yes
F6 . P3 . F4 . 89.86(14) yes
F5 . P3 . F2 . 179.8(2) yes
F6 . P3 . F2 . 90.5(2) yes
F4 . P3 . F2 . 90.68(17) yes
F5 . P3 . F1 . 90.15(16) yes
F6 . P3 . F1 . 90.12(15) yes
F4 . P3 . F1 . 179.57(16) yes
F2 . P3 . F1 . 89.75(17) yes
F5 . P3 . F3 . 89.14(18) yes
F6 . P3 . F3 . 178.50(19) yes
F4 . P3 . F3 . 90.23(15) yes
F2 . P3 . F3 . 91.0(2) yes
F1 . P3 . F3 . 89.78(16) yes
H2 . O2 . H20 . 97.9 no
H3 . O3 . H30 . 104.7 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
C1 . C2 . 1.384(6) yes
C1 . N1 . 1.342(5) yes
C1 . H11 . 0.950 no
C2 . C3 . 1.385(6) yes
C2 . H21 . 0.950 no
C3 . C4 . 1.377(6) yes
C3 . H31 . 0.950 no
C4 . C5 . 1.395(6) yes
C4 . H41 . 0.950 no
C5 . C6 . 1.487(6) yes
C5 . N1 . 1.349(5) yes
C6 . C7 . 1.398(6) yes
C6 . N2 . 1.347(5) yes
C7 . C8 . 1.392(7) yes
C7 . H71 . 0.950 no
C8 . C9 . 1.361(8) yes
C8 . H81 . 0.950 no
C9 . C10 . 1.388(6) yes
C9 . H91 . 0.950 no
C10 . C11 . 1.509(6) yes
C10 . N2 . 1.340(5) yes
C11 . C12 . 1.507(8) yes
C11 . H111 . 0.950 no
C11 . H112 . 0.950 no
C12 . H121 . 0.950 no
C12 . H122 . 0.950 no
C12 . H123 . 0.950 no
C13 . C14 . 1.398(5) yes
C13 . C18 . 1.392(5) yes
C13 . P2 . 1.831(4) yes
C14 . C15 . 1.381(6) yes
C14 . H141 . 0.950 no
C15 . C16 . 1.385(7) yes
C15 . H151 . 0.950 no
C16 . C17 . 1.363(7) yes
C16 . H161 . 0.950 no
C17 . C18 . 1.407(5) yes
C17 . H171 . 0.950 no
C18 . H181 . 0.950 no
C19 . C20 . 1.394(5) yes
C19 . C24 . 1.396(6) yes
C19 . P2 . 1.826(4) yes
C20 . C21 . 1.383(6) yes
C20 . H201 . 0.950 no
C21 . C22 . 1.362(7) yes
C21 . H211 . 0.950 no
C22 . C23 . 1.389(7) yes
C22 . H221 . 0.950 no
C23 . C24 . 1.373(7) yes
C23 . H231 . 0.950 no
C24 . H241 . 0.950 no
C25 . C26 . 1.395(5) yes
C25 . C30 . 1.410(5) yes
C25 . P2 . 1.828(4) yes
C26 . C27 . 1.393(6) yes
C26 . H261 . 0.950 no
C27 . C28 . 1.387(6) yes
C27 . H271 . 0.950 no
C28 . C29 . 1.401(5) yes
C28 . H281 . 0.950 no
C29 . C30 . 1.385(5) yes
C29 . C37 . 1.534(5) yes
C30 . O1 . 1.389(4) yes
C31 . C32 . 1.392(5) yes
C31 . C36 . 1.385(5) yes
C31 . O1 . 1.393(4) yes
C32 . C33 . 1.396(5) yes
C32 . C37 . 1.528(5) yes
C33 . C34 . 1.399(6) yes
C33 . H331 . 0.950 no
C34 . C35 . 1.375(5) yes
C34 . H341 . 0.950 no
C35 . C36 . 1.406(5) yes
C35 . H351 . 0.950 no
C36 . P1 . 1.831(4) yes
C37 . C38 . 1.563(6) yes
C37 . C39 . 1.533(5) yes
C38 . H381 . 0.950 no
C38 . H382 . 0.950 no
C38 . H383 . 0.950 no
C39 . H391 . 0.950 no
C39 . H392 . 0.950 no
C39 . H393 . 0.950 no
C40 . C41 . 1.381(5) yes
C40 . C45 . 1.414(5) yes
C40 . P1 . 1.830(4) yes
C41 . C42 . 1.403(6) yes
C41 . H411 . 0.950 no
C42 . C43 . 1.367(6) yes
C42 . H421 . 0.950 no
C43 . C44 . 1.411(6) yes
C43 . H431 . 0.950 no
C44 . C45 . 1.376(6) yes
C44 . H441 . 0.950 no
C45 . H451 . 0.950 no
C46 . C47 . 1.408(5) yes
C46 . C51 . 1.398(5) yes
C46 . P1 . 1.820(3) yes
C47 . C48 . 1.378(6) yes
C47 . H471 . 0.950 no
C48 . C49 . 1.383(6) yes
C48 . H481 . 0.950 no
C49 . C50 . 1.395(5) yes
C49 . H491 . 0.950 no
C50 . C51 . 1.388(5) yes
C50 . H501 . 0.950 no
C51 . H511 . 0.950 no
C52 . Cl1 . 1.724(9) yes
C52 . Cl2 . 1.741(8) yes
C52 . H521 . 0.950 no
C52 . H522 . 0.950 no
Cu1 . P2 . 2.2665(10) yes
Cu1 . P1 . 2.2548(10) yes
Cu1 . N2 . 2.080(3) yes
Cu1 . N1 . 2.056(3) yes
P3 . F5 . 1.608(3) yes
P3 . F6 . 1.600(3) yes
P3 . F4 . 1.600(3) yes
P3 . F2 . 1.581(3) yes
P3 . F1 . 1.601(3) yes
P3 . F3 . 1.596(3) yes
O2 . H2 . 0.900 no
O2 . H20 . 0.900 no
O3 . H3 . 0.900 no
O3 . H30 . 0.900 no
