#------------------------------------------------------------------------------
#$Date: 2020-10-06 14:49:41 +0300 (Tue, 06 Oct 2020) $
#$Revision: 258139 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/07/7240742.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_7240742
loop_
_publ_author_name
'Keller, Sarah'
'Prescimone, Alessandro'
'La Placa, Maria-Grazia'
'Junquera-Hernández, José M.'
'Bolink, Henk J.'
'Constable, Edwin C.'
'Sessolo, Michele'
'Ortí, Enrique'
'Housecroft, Catherine E.'
_publ_section_title
;
 The shiny side of copper: bringing copper(i) light-emitting
 electrochemical cells closer to application
;
_journal_issue                   38
_journal_name_full               'RSC Advances'
_journal_page_first              22631
_journal_page_last               22644
_journal_paper_doi               10.1039/D0RA03824E
_journal_volume                  10
_journal_year                    2020
_chemical_compound_source        'Sarah Keller'
_chemical_formula_moiety         '[C50 H40 Cu1 N2 O1 P2][PF6].(CH2Cl2)'
_chemical_formula_sum            'C51 H42 Cl2 Cu F6 N2 O P3'
_chemical_formula_weight         1040.27
_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
_audit_creation_date             2017-04-03
_audit_creation_method           CRYSTALS_ver_14.61_build_5809
_audit_update_record
;
2020-01-17 deposited with the CCDC.	2020-06-15 downloaded from the CCDC.
;
_cell_angle_alpha                102.552(2)
_cell_angle_beta                 97.085(2)
_cell_angle_gamma                107.584(2)
_cell_formula_units_Z            2
_cell_length_a                   10.1640(8)
_cell_length_b                   13.9335(11)
_cell_length_c                   18.7219(14)
_cell_measurement_reflns_used    9804
_cell_measurement_temperature    123
_cell_measurement_theta_max      70
_cell_measurement_theta_min      2
_cell_volume                     2415.7(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    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      123
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.961
_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  0.026
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            32433
_diffrn_reflns_theta_full        70.000
_diffrn_reflns_theta_max         70.228
_diffrn_reflns_theta_min         3.455
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.133
_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.43
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1064.00
_exptl_crystal_recrystallization_method
; 
DCM / Et2O 
;
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.090
_platon_squeeze_details
;
This equates to 40 e-/formula which corresponds to 1 DCM molecule
ALL the formulae and numbers have been modified to keep account for this result.
;
_refine_diff_density_max         0.43
_refine_diff_density_min         -0.37
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9218
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         8812
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.0010450
_refine_ls_shift/su_mean         0.0000532
_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: 
 4.11 6.09 2.79 0.714 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0808
_refine_ls_wR_factor_gt          0.0808
_refine_ls_wR_factor_ref         0.0808
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              15
_reflns_limit_k_min              -16
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                8704
_reflns_number_total             8856
_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   0.0343
_oxford_refine_ls_scale          0.13508(3)
_oxford_reflns_number_all        8820
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 'SK154_123K_0m in P-1'
_cod_data_source_file            d0ra03824e2.cif
_cod_data_source_block           SK154_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
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7240738--7240744.cif.
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C51 H42 Cl2 Cu1 F6 N2 O1 P3'
_cod_database_code               7240742
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 0.86209(2) 0.381458(17) 0.201934(12) 0.0155 1.0000 Uani . . . . . .
P2 P 0.93381(4) 0.43102(3) 0.32693(2) 0.0165 1.0000 Uani . . . . . .
C3 C 0.98757(17) 0.33526(12) 0.36453(9) 0.0193 1.0000 Uani . . . . . .
C4 C 0.93035(18) 0.29518(13) 0.42001(9) 0.0227 1.0000 Uani . . . . . .
C5 C 0.9707(2) 0.21798(14) 0.44319(11) 0.0301 1.0000 Uani . . . . . .
C6 C 1.0673(2) 0.18040(14) 0.41111(11) 0.0320 1.0000 Uani . . . . . .
C7 C 1.1255(2) 0.22015(14) 0.35622(11) 0.0298 1.0000 Uani . . . . . .
C8 C 1.08576(18) 0.29726(14) 0.33277(10) 0.0246 1.0000 Uani . . . . . .
C9 C 1.08078(17) 0.55317(13) 0.36887(9) 0.0187 1.0000 Uani . . . . . .
C10 C 1.19916(17) 0.55999(13) 0.41923(9) 0.0210 1.0000 Uani . . . . . .
C11 C 1.31074(18) 0.65401(14) 0.44662(10) 0.0255 1.0000 Uani . . . . . .
C12 C 1.3056(2) 0.74159(15) 0.42467(11) 0.0295 1.0000 Uani . . . . . .
C13 C 1.1880(2) 0.73583(15) 0.37533(11) 0.0318 1.0000 Uani . . . . . .
C14 C 1.0769(2) 0.64238(14) 0.34730(10) 0.0260 1.0000 Uani . . . . . .
C15 C 0.78870(17) 0.45010(13) 0.37049(9) 0.0198 1.0000 Uani . . . . . .
C16 C 0.65800(18) 0.37052(13) 0.34643(9) 0.0199 1.0000 Uani . . . . . .
O1 O 0.65953(12) 0.27637(9) 0.30289(6) 0.0211 1.0000 Uani . . . . . .
C18 C 0.53822(17) 0.20964(13) 0.25117(10) 0.0215 1.0000 Uani . . . . . .
C19 C 0.51079(17) 0.22543(13) 0.18045(10) 0.0202 1.0000 Uani . . . . . .
P1 P 0.62788(4) 0.34102(3) 0.15988(2) 0.0162 1.0000 Uani . . . . . .
C21 C 0.54874(17) 0.43973(13) 0.19342(9) 0.0182 1.0000 Uani . . . . . .
C22 C 0.40516(18) 0.41445(14) 0.19518(9) 0.0227 1.0000 Uani . . . . . .
C23 C 0.35199(19) 0.49162(15) 0.22509(10) 0.0260 1.0000 Uani . . . . . .
C24 C 0.4404(2) 0.59478(15) 0.25249(10) 0.0274 1.0000 Uani . . . . . .
C25 C 0.5820(2) 0.62095(14) 0.25008(11) 0.0296 1.0000 Uani . . . . . .
C26 C 0.63632(18) 0.54358(13) 0.22091(10) 0.0229 1.0000 Uani . . . . . .
C27 C 0.58016(16) 0.30777(13) 0.05767(9) 0.0189 1.0000 Uani . . . . . .
C28 C 0.51057(17) 0.35960(14) 0.01939(10) 0.0222 1.0000 Uani . . . . . .
C29 C 0.47744(18) 0.32993(15) -0.05845(10) 0.0271 1.0000 Uani . . . . . .
C30 C 0.51212(19) 0.24822(15) -0.09839(10) 0.0278 1.0000 Uani . . . . . .
C31 C 0.58347(19) 0.19733(14) -0.06086(10) 0.0269 1.0000 Uani . . . . . .
C32 C 0.61867(18) 0.22737(13) 0.01661(10) 0.0235 1.0000 Uani . . . . . .
C33 C 0.39401(18) 0.15175(14) 0.12855(11) 0.0253 1.0000 Uani . . . . . .
C34 C 0.30874(19) 0.06584(14) 0.14720(12) 0.0305 1.0000 Uani . . . . . .
C35 C 0.3384(2) 0.05206(15) 0.21776(12) 0.0331 1.0000 Uani . . . . . .
C36 C 0.45430(19) 0.12429(15) 0.27006(11) 0.0286 1.0000 Uani . . . . . .
C37 C 0.53608(19) 0.38383(15) 0.36574(10) 0.0255 1.0000 Uani . . . . . .
C38 C 0.5451(2) 0.47991(16) 0.41054(10) 0.0298 1.0000 Uani . . . . . .
C39 C 0.6733(2) 0.55999(16) 0.43669(10) 0.0292 1.0000 Uani . . . . . .
C40 C 0.79486(19) 0.54511(14) 0.41678(9) 0.0247 1.0000 Uani . . . . . .
N2 N 0.93354(13) 0.26813(10) 0.14279(7) 0.0166 1.0000 Uani . . . . . .
C42 C 0.91059(17) 0.16930(13) 0.14393(9) 0.0202 1.0000 Uani . . . . . .
C43 C 0.81919(19) 0.12480(13) 0.19410(10) 0.0240 1.0000 Uani . . . . . .
C44 C 0.6860(2) 0.03436(14) 0.14944(12) 0.0318 1.0000 Uani . . . . . .
C45 C 0.96813(19) 0.10494(13) 0.09753(10) 0.0258 1.0000 Uani . . . . . .
C46 C 1.04572(19) 0.14254(14) 0.04894(10) 0.0256 1.0000 Uani . . . . . .
C47 C 1.07190(17) 0.24673(13) 0.04641(9) 0.0202 1.0000 Uani . . . . . .
C48 C 1.01482(16) 0.30734(12) 0.09554(9) 0.0169 1.0000 Uani . . . . . .
C49 C 1.04404(16) 0.41560(12) 0.09768(9) 0.0163 1.0000 Uani . . . . . .
N1 N 0.98635(13) 0.47194(10) 0.14546(7) 0.0165 1.0000 Uani . . . . . .
C51 C 1.01907(17) 0.57318(13) 0.15029(9) 0.0202 1.0000 Uani . . . . . .
C52 C 1.10872(18) 0.62429(13) 0.10886(10) 0.0226 1.0000 Uani . . . . . .
C53 C 1.16392(17) 0.56739(13) 0.05918(10) 0.0215 1.0000 Uani . . . . . .
C54 C 1.13241(16) 0.46015(13) 0.05266(9) 0.0185 1.0000 Uani . . . . . .
C55 C 1.18515(17) 0.39519(14) 0.00196(9) 0.0227 1.0000 Uani . . . . . .
C56 C 1.15539(18) 0.29294(14) -0.00146(10) 0.0236 1.0000 Uani . . . . . .
P3 P 0.94408(5) 0.85545(3) 0.22962(3) 0.0247 1.0000 Uani . . . . . .
F4 F 0.80255(14) 0.88269(11) 0.22970(8) 0.0493 1.0000 Uani . . . . . .
F5 F 1.03341(15) 0.96921(10) 0.28092(8) 0.0533 1.0000 Uani . . . . . .
F6 F 0.85474(12) 0.74052(8) 0.17714(7) 0.0369 1.0000 Uani . . . . . .
F1 F 0.92111(14) 0.81284(11) 0.30150(7) 0.0469 1.0000 Uani . . . . . .
F2 F 1.08524(12) 0.82629(10) 0.22969(8) 0.0419 1.0000 Uani . . . . . .
F3 F 0.96696(16) 0.89588(10) 0.15703(8) 0.0505 1.0000 Uani . . . . . .
H41 H 0.8642 0.3209 0.4421 0.0277 1.0000 Uiso R . . . . .
H51 H 0.9314 0.1910 0.4812 0.0372 1.0000 Uiso R . . . . .
H61 H 1.0933 0.1270 0.4266 0.0385 1.0000 Uiso R . . . . .
H71 H 1.1930 0.1953 0.3348 0.0370 1.0000 Uiso R . . . . .
H81 H 1.1250 0.3246 0.2949 0.0300 1.0000 Uiso R . . . . .
H101 H 1.2029 0.5001 0.4347 0.0266 1.0000 Uiso R . . . . .
H111 H 1.3912 0.6581 0.4805 0.0315 1.0000 Uiso R . . . . .
H121 H 1.3821 0.8057 0.4435 0.0360 1.0000 Uiso R . . . . .
H131 H 1.1841 0.7961 0.3606 0.0375 1.0000 Uiso R . . . . .
H141 H 0.9968 0.6385 0.3132 0.0321 1.0000 Uiso R . . . . .
H221 H 0.3442 0.3439 0.1758 0.0283 1.0000 Uiso R . . . . .
H231 H 0.2548 0.4739 0.2268 0.0317 1.0000 Uiso R . . . . .
H241 H 0.4040 0.6476 0.2731 0.0339 1.0000 Uiso R . . . . .
H251 H 0.6424 0.6918 0.2683 0.0351 1.0000 Uiso R . . . . .
H261 H 0.7338 0.5616 0.2199 0.0279 1.0000 Uiso R . . . . .
H281 H 0.4859 0.4153 0.0466 0.0278 1.0000 Uiso R . . . . .
H291 H 0.4307 0.3659 -0.0843 0.0332 1.0000 Uiso R . . . . .
H301 H 0.4870 0.2268 -0.1514 0.0338 1.0000 Uiso R . . . . .
H311 H 0.6089 0.1421 -0.0882 0.0333 1.0000 Uiso R . . . . .
H321 H 0.6689 0.1931 0.0421 0.0284 1.0000 Uiso R . . . . .
H331 H 0.3726 0.1605 0.0800 0.0312 1.0000 Uiso R . . . . .
H341 H 0.2296 0.0163 0.1114 0.0369 1.0000 Uiso R . . . . .
H351 H 0.2796 -0.0067 0.2302 0.0398 1.0000 Uiso R . . . . .
H361 H 0.4759 0.1150 0.3184 0.0352 1.0000 Uiso R . . . . .
H371 H 0.4486 0.3280 0.3485 0.0299 1.0000 Uiso R . . . . .
H381 H 0.4623 0.4909 0.4234 0.0369 1.0000 Uiso R . . . . .
H391 H 0.6789 0.6251 0.4682 0.0365 1.0000 Uiso R . . . . .
H401 H 0.8831 0.6001 0.4349 0.0304 1.0000 Uiso R . . . . .
H431 H 0.8713 0.0997 0.2268 0.0299 1.0000 Uiso R . . . . .
H432 H 0.7922 0.1783 0.2226 0.0299 1.0000 Uiso R . . . . .
H441 H 0.6301 0.0077 0.1825 0.0404 1.0000 Uiso R . . . . .
H442 H 0.7123 -0.0195 0.1210 0.0404 1.0000 Uiso R . . . . .
H443 H 0.6332 0.0591 0.1168 0.0404 1.0000 Uiso R . . . . .
H451 H 0.9525 0.0353 0.1004 0.0311 1.0000 Uiso R . . . . .
H461 H 1.0825 0.0989 0.0169 0.0308 1.0000 Uiso R . . . . .
H511 H 0.9793 0.6129 0.1835 0.0252 1.0000 Uiso R . . . . .
H521 H 1.1312 0.6973 0.1151 0.0264 1.0000 Uiso R . . . . .
H531 H 1.2227 0.6001 0.0295 0.0270 1.0000 Uiso R . . . . .
H551 H 1.2421 0.4248 -0.0297 0.0273 1.0000 Uiso R . . . . .
H561 H 1.1903 0.2509 -0.0359 0.0291 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
P2 . Cu1 . P1 . 115.363(17) yes
P2 . Cu1 . N2 . 116.46(4) yes
P1 . Cu1 . N2 . 110.22(4) yes
P2 . Cu1 . N1 . 115.23(4) yes
P1 . Cu1 . N1 . 113.52(4) yes
N2 . Cu1 . N1 . 81.59(5) yes
Cu1 . P2 . C3 . 113.81(5) yes
Cu1 . P2 . C9 . 118.02(5) yes
C3 . P2 . C9 . 103.82(7) yes
Cu1 . P2 . C15 . 109.30(5) yes
C3 . P2 . C15 . 106.63(8) yes
C9 . P2 . C15 . 104.30(8) yes
P2 . C3 . C4 . 123.05(13) yes
P2 . C3 . C8 . 117.64(13) yes
C4 . C3 . C8 . 119.23(16) yes
C3 . C4 . C5 . 119.96(17) yes
C3 . C4 . H41 . 119.7 no
C5 . C4 . H41 . 120.3 no
C4 . C5 . C6 . 120.40(18) yes
C4 . C5 . H51 . 119.6 no
C6 . C5 . H51 . 120.0 no
C5 . C6 . C7 . 120.11(17) yes
C5 . C6 . H61 . 120.0 no
C7 . C6 . H61 . 119.9 no
C6 . C7 . C8 . 119.84(17) yes
C6 . C7 . H71 . 120.2 no
C8 . C7 . H71 . 120.0 no
C3 . C8 . C7 . 120.45(17) yes
C3 . C8 . H81 . 119.4 no
C7 . C8 . H81 . 120.2 no
P2 . C9 . C10 . 122.74(13) yes
P2 . C9 . C14 . 118.40(13) yes
C10 . C9 . C14 . 118.81(15) yes
C9 . C10 . C11 . 120.15(16) yes
C9 . C10 . H101 . 119.7 no
C11 . C10 . H101 . 120.1 no
C10 . C11 . C12 . 120.40(17) yes
C10 . C11 . H111 . 119.8 no
C12 . C11 . H111 . 119.8 no
C11 . C12 . C13 . 119.85(17) yes
C11 . C12 . H121 . 120.1 no
C13 . C12 . H121 . 120.1 no
C12 . C13 . C14 . 120.17(17) yes
C12 . C13 . H131 . 119.9 no
C14 . C13 . H131 . 119.9 no
C9 . C14 . C13 . 120.61(17) yes
C9 . C14 . H141 . 119.3 no
C13 . C14 . H141 . 120.0 no
P2 . C15 . C16 . 117.66(12) yes
P2 . C15 . C40 . 123.74(13) yes
C16 . C15 . C40 . 117.75(15) yes
C15 . C16 . O1 . 115.08(14) yes
C15 . C16 . C37 . 122.32(16) yes
O1 . C16 . C37 . 122.58(16) yes
C16 . O1 . C18 . 119.07(12) yes
O1 . C18 . C19 . 119.83(14) yes
O1 . C18 . C36 . 118.02(16) yes
C19 . C18 . C36 . 121.94(16) yes
C18 . C19 . P1 . 119.16(13) yes
C18 . C19 . C33 . 117.70(15) yes
P1 . C19 . C33 . 123.14(13) yes
C19 . P1 . Cu1 . 116.27(5) yes
C19 . P1 . C21 . 101.61(7) yes
Cu1 . P1 . C21 . 117.50(5) yes
C19 . P1 . C27 . 102.06(8) yes
Cu1 . P1 . C27 . 112.40(5) yes
C21 . P1 . C27 . 105.14(7) yes
P1 . C21 . C22 . 122.72(13) yes
P1 . C21 . C26 . 118.36(12) yes
C22 . C21 . C26 . 118.88(15) yes
C21 . C22 . C23 . 120.39(16) yes
C21 . C22 . H221 . 119.5 no
C23 . C22 . H221 . 120.1 no
C22 . C23 . C24 . 120.18(16) yes
C22 . C23 . H231 . 120.1 no
C24 . C23 . H231 . 119.7 no
C23 . C24 . C25 . 119.96(16) yes
C23 . C24 . H241 . 120.1 no
C25 . C24 . H241 . 119.9 no
C24 . C25 . C26 . 120.09(17) yes
C24 . C25 . H251 . 120.0 no
C26 . C25 . H251 . 120.0 no
C25 . C26 . C21 . 120.48(16) yes
C25 . C26 . H261 . 120.0 no
C21 . C26 . H261 . 119.5 no
P1 . C27 . C28 . 123.34(13) yes
P1 . C27 . C32 . 117.69(13) yes
C28 . C27 . C32 . 118.96(15) yes
C27 . C28 . C29 . 120.19(16) yes
C27 . C28 . H281 . 119.7 no
C29 . C28 . H281 . 120.1 no
C28 . C29 . C30 . 120.34(17) yes
C28 . C29 . H291 . 119.9 no
C30 . C29 . H291 . 119.8 no
C29 . C30 . C31 . 119.90(17) yes
C29 . C30 . H301 . 120.2 no
C31 . C30 . H301 . 119.9 no
C30 . C31 . C32 . 120.12(17) yes
C30 . C31 . H311 . 120.1 no
C32 . C31 . H311 . 119.8 no
C27 . C32 . C31 . 120.45(16) yes
C27 . C32 . H321 . 119.6 no
C31 . C32 . H321 . 119.9 no
C19 . C33 . C34 . 120.71(17) yes
C19 . C33 . H331 . 119.6 no
C34 . C33 . H331 . 119.7 no
C33 . C34 . C35 . 120.40(17) yes
C33 . C34 . H341 . 119.9 no
C35 . C34 . H341 . 119.7 no
C34 . C35 . C36 . 119.76(17) yes
C34 . C35 . H351 . 120.0 no
C36 . C35 . H351 . 120.3 no
C35 . C36 . C18 . 119.49(18) yes
C35 . C36 . H361 . 120.3 no
C18 . C36 . H361 . 120.2 no
C16 . C37 . C38 . 118.55(17) yes
C16 . C37 . H371 . 120.3 no
C38 . C37 . H371 . 121.2 no
C37 . C38 . C39 . 120.80(16) yes
C37 . C38 . H381 . 119.7 no
C39 . C38 . H381 . 119.5 no
C38 . C39 . C40 . 119.84(17) yes
C38 . C39 . H391 . 120.3 no
C40 . C39 . H391 . 119.9 no
C15 . C40 . C39 . 120.72(17) yes
C15 . C40 . H401 . 119.4 no
C39 . C40 . H401 . 119.9 no
Cu1 . N2 . C42 . 130.65(11) yes
Cu1 . N2 . C48 . 110.63(10) yes
C42 . N2 . C48 . 118.71(14) yes
N2 . C42 . C43 . 119.21(15) yes
N2 . C42 . C45 . 121.26(16) yes
C43 . C42 . C45 . 119.52(15) yes
C42 . C43 . C44 . 111.75(15) yes
C42 . C43 . H431 . 109.0 no
C44 . C43 . H431 . 108.8 no
C42 . C43 . H432 . 109.0 no
C44 . C43 . H432 . 108.9 no
H431 . C43 . H432 . 109.5 no
C43 . C44 . H441 . 110.0 no
C43 . C44 . H442 . 109.2 no
H441 . C44 . H442 . 109.5 no
C43 . C44 . H443 . 109.2 no
H441 . C44 . H443 . 109.5 no
H442 . C44 . H443 . 109.5 no
C42 . C45 . C46 . 120.33(16) yes
C42 . C45 . H451 . 119.7 no
C46 . C45 . H451 . 120.0 no
C45 . C46 . C47 . 119.77(16) yes
C45 . C46 . H461 . 120.4 no
C47 . C46 . H461 . 119.8 no
C46 . C47 . C48 . 116.97(16) yes
C46 . C47 . C56 . 123.22(15) yes
C48 . C47 . C56 . 119.78(15) yes
C47 . C48 . N2 . 122.92(15) yes
C47 . C48 . C49 . 119.18(15) yes
N2 . C48 . C49 . 117.89(14) yes
C48 . C49 . N1 . 117.73(14) yes
C48 . C49 . C54 . 119.69(14) yes
N1 . C49 . C54 . 122.56(14) yes
C49 . N1 . Cu1 . 111.99(10) yes
C49 . N1 . C51 . 117.78(14) yes
Cu1 . N1 . C51 . 130.21(11) yes
N1 . C51 . C52 . 123.38(15) yes
N1 . C51 . H511 . 118.2 no
C52 . C51 . H511 . 118.4 no
C51 . C52 . C53 . 119.06(15) yes
C51 . C52 . H521 . 120.5 no
C53 . C52 . H521 . 120.4 no
C52 . C53 . C54 . 119.31(15) yes
C52 . C53 . H531 . 120.4 no
C54 . C53 . H531 . 120.3 no
C49 . C54 . C53 . 117.87(15) yes
C49 . C54 . C55 . 119.34(15) yes
C53 . C54 . C55 . 122.79(15) yes
C54 . C55 . C56 . 121.10(16) yes
C54 . C55 . H551 . 119.3 no
C56 . C55 . H551 . 119.6 no
C47 . C56 . C55 . 120.78(15) yes
C47 . C56 . H561 . 119.4 no
C55 . C56 . H561 . 119.8 no
F4 . P3 . F5 . 90.63(8) yes
F4 . P3 . F6 . 89.72(7) yes
F5 . P3 . F6 . 179.42(8) yes
F4 . P3 . F1 . 89.79(8) yes
F5 . P3 . F1 . 91.10(8) yes
F6 . P3 . F1 . 89.36(7) yes
F4 . P3 . F2 . 179.12(7) yes
F5 . P3 . F2 . 90.03(7) yes
F6 . P3 . F2 . 89.62(7) yes
F1 . P3 . F2 . 89.61(7) yes
F4 . P3 . F3 . 90.76(8) yes
F5 . P3 . F3 . 89.81(8) yes
F6 . P3 . F3 . 89.72(7) yes
F1 . P3 . F3 . 178.93(8) yes
F2 . P3 . F3 . 89.83(8) 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
Cu1 . P2 . 2.2488(5) yes
Cu1 . P1 . 2.2668(5) yes
Cu1 . N2 . 2.0924(13) yes
Cu1 . N1 . 2.0613(13) yes
P2 . C3 . 1.8244(17) yes
P2 . C9 . 1.8271(17) yes
P2 . C15 . 1.8305(16) yes
C3 . C4 . 1.391(2) yes
C3 . C8 . 1.400(2) yes
C4 . C5 . 1.393(3) yes
C4 . H41 . 0.950 no
C5 . C6 . 1.385(3) yes
C5 . H51 . 0.950 no
C6 . C7 . 1.383(3) yes
C6 . H61 . 0.950 no
C7 . C8 . 1.391(3) yes
C7 . H71 . 0.950 no
C8 . H81 . 0.950 no
C9 . C10 . 1.399(2) yes
C9 . C14 . 1.398(2) yes
C10 . C11 . 1.390(2) yes
C10 . H101 . 0.950 no
C11 . C12 . 1.383(3) yes
C11 . H111 . 0.950 no
C12 . C13 . 1.387(3) yes
C12 . H121 . 0.950 no
C13 . C14 . 1.384(3) yes
C13 . H131 . 0.950 no
C14 . H141 . 0.950 no
C15 . C16 . 1.394(2) yes
C15 . C40 . 1.395(2) yes
C16 . O1 . 1.392(2) yes
C16 . C37 . 1.386(2) yes
O1 . C18 . 1.394(2) yes
C18 . C19 . 1.397(2) yes
C18 . C36 . 1.382(2) yes
C19 . P1 . 1.8392(16) yes
C19 . C33 . 1.397(2) yes
P1 . C21 . 1.8305(17) yes
P1 . C27 . 1.8335(17) yes
C21 . C22 . 1.400(2) yes
C21 . C26 . 1.391(2) yes
C22 . C23 . 1.388(3) yes
C22 . H221 . 0.950 no
C23 . C24 . 1.386(3) yes
C23 . H231 . 0.950 no
C24 . C25 . 1.383(3) yes
C24 . H241 . 0.950 no
C25 . C26 . 1.394(3) yes
C25 . H251 . 0.950 no
C26 . H261 . 0.950 no
C27 . C28 . 1.394(2) yes
C27 . C32 . 1.401(2) yes
C28 . C29 . 1.393(3) yes
C28 . H281 . 0.950 no
C29 . C30 . 1.385(3) yes
C29 . H291 . 0.950 no
C30 . C31 . 1.387(3) yes
C30 . H301 . 0.950 no
C31 . C32 . 1.387(3) yes
C31 . H311 . 0.950 no
C32 . H321 . 0.950 no
C33 . C34 . 1.391(3) yes
C33 . H331 . 0.950 no
C34 . C35 . 1.385(3) yes
C34 . H341 . 0.950 no
C35 . C36 . 1.389(3) yes
C35 . H351 . 0.950 no
C36 . H361 . 0.950 no
C37 . C38 . 1.387(3) yes
C37 . H371 . 0.950 no
C38 . C39 . 1.381(3) yes
C38 . H381 . 0.950 no
C39 . C40 . 1.395(3) yes
C39 . H391 . 0.950 no
C40 . H401 . 0.950 no
N2 . C42 . 1.331(2) yes
N2 . C48 . 1.371(2) yes
C42 . C43 . 1.500(2) yes
C42 . C45 . 1.416(2) yes
C43 . C44 . 1.534(2) yes
C43 . H431 . 0.950 no
C43 . H432 . 0.950 no
C44 . H441 . 0.950 no
C44 . H442 . 0.950 no
C44 . H443 . 0.950 no
C45 . C46 . 1.363(3) yes
C45 . H451 . 0.950 no
C46 . C47 . 1.407(2) yes
C46 . H461 . 0.950 no
C47 . C48 . 1.409(2) yes
C47 . C56 . 1.430(2) yes
C48 . C49 . 1.437(2) yes
C49 . N1 . 1.365(2) yes
C49 . C54 . 1.407(2) yes
N1 . C51 . 1.328(2) yes
C51 . C52 . 1.401(2) yes
C51 . H511 . 0.950 no
C52 . C53 . 1.373(2) yes
C52 . H521 . 0.950 no
C53 . C54 . 1.404(2) yes
C53 . H531 . 0.950 no
C54 . C55 . 1.433(2) yes
C55 . C56 . 1.349(3) yes
C55 . H551 . 0.950 no
C56 . H561 . 0.950 no
P3 . F4 . 1.5949(13) yes
P3 . F5 . 1.5852(13) yes
P3 . F6 . 1.6037(11) yes
P3 . F1 . 1.5995(13) yes
P3 . F2 . 1.6049(12) yes
P3 . F3 . 1.5970(13) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C43 . H432 . O1 . 163 0.95 2.58 3.501(3) yes
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.020 0.000 0.500 404 80 ' '
2 0.271 0.125 0.969 7 0 ' '
3 0.500 0.000 0.000 11 0 ' '
4 0.729 0.875 0.031 7 0 ' '
