#------------------------------------------------------------------------------
#$Date: 2020-10-06 14:49:41 +0300 (Tue, 06 Oct 2020) $
#$Revision: 258139 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/07/7240739.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_7240739
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         '[C52 H46 Cu1 F6 N2 O1 P3] + 2.33(CH2Cl2)'
_chemical_formula_sum            'C54.33 H50.66 Cl4.66 Cu F6 N2 O P3'
_chemical_formula_weight         1183.30
_chemical_melting_point          ?
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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             2018-12-12
_audit_creation_method           CRYSTALS_ver_14.61_build_7031
_audit_update_record
;
2020-01-17 deposited with the CCDC.	2020-06-15 downloaded from the CCDC.
;
_cell_angle_alpha                113.589(2)
_cell_angle_beta                 92.960(2)
_cell_angle_gamma                108.444(2)
_cell_formula_units_Z            2
_cell_length_a                   11.8055(3)
_cell_length_b                   15.0529(4)
_cell_length_c                   18.6132(5)
_cell_measurement_reflns_used    137380
_cell_measurement_temperature    130
_cell_measurement_theta_max      57.55
_cell_measurement_theta_min      2.31
_cell_volume                     2814.51(15)
_computing_cell_refinement
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.150.0 (STOE, 2018)
;
_computing_data_reduction
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
X-Area LANA 1.73.2.0 (STOE, 2018)
;
_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      130
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Stoe StadiVari'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34143
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            99434
_diffrn_reflns_theta_full        54.000
_diffrn_reflns_theta_max         57.350
_diffrn_reflns_theta_min         2.302
_diffrn_source                   'Metaljet D2'
_diffrn_source_current           3.570
_diffrn_source_power             0.250
_diffrn_source_voltage           70
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.312
_exptl_absorpt_correction_T_max  0.7598
_exptl_absorpt_correction_T_min  0.6260
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.40
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1211.72
_exptl_crystal_recrystallization_method
; 
DCM / Et2O
;
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.207
_exptl_crystal_size_min          0.120
_platon_squeeze_details
;
this equates to 98 e-/formula unit which can be rationalised with 2.33(CH2Cl2)
per formula unit.
ALL the numbers and formulae have been already modified to keep this result in
account.
;
_refine_diff_density_max         1.15
_refine_diff_density_min         -0.71
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0878
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         10798
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1253
_refine_ls_R_factor_gt           0.0987
_refine_ls_shift/su_max          0.0004854
_refine_ls_shift/su_mean         0.0000406
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.20P)² + 0.00P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3222
_refine_ls_wR_factor_gt          0.2929
_refine_ls_wR_factor_ref         0.3106
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              17
_reflns_limit_k_min              -18
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                6531
_reflns_number_total             10831
_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   0.1239
_oxford_refine_ls_scale          0.3401(8)
_oxford_reflns_number_all        10831
_oxford_structure_analysis_title 'SK213B_130K in P-1'
_cod_data_source_file            d0ra03824e2.cif
_cod_data_source_block           SK213B_130K
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

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        'C54.33 H50.66 Cl4.66 Cu1 F6 N2 O1 P3'
_cod_database_code               7240739
_oxford_refine_reflns_threshold_expression_ref I>-3.0\s(I)
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 0.99950(6) 0.67125(5) 0.82780(5) 0.0695 1.0000 Uani . . . . . .
P2 P 1.16925(10) 0.68902(9) 0.90159(8) 0.0680 1.0000 Uani . . . . . .
C3 C 1.3102(4) 0.7573(4) 0.8801(3) 0.0714 1.0000 Uani . . . . . .
C4 C 1.3858(5) 0.7099(4) 0.8380(3) 0.0770 1.0000 Uani . . . . . .
C5 C 1.4869(5) 0.7661(5) 0.8196(4) 0.0877 1.0000 Uani . . . . . .
C6 C 1.5168(5) 0.8693(5) 0.8441(4) 0.0841 1.0000 Uani . . . . . .
C7 C 1.4444(5) 0.9205(5) 0.8856(4) 0.0876 1.0000 Uani . . . . . .
C8 C 1.3423(5) 0.8640(4) 0.9044(3) 0.0774 1.0000 Uani . . . . . .
C9 C 1.1771(4) 0.5654(4) 0.8895(3) 0.0692 1.0000 Uani . . . . . .
C10 C 1.1907(5) 0.5382(4) 0.9525(3) 0.0743 1.0000 Uani . . . . . .
C11 C 1.1810(5) 0.4378(4) 0.9363(4) 0.0799 1.0000 Uani . . . . . .
C12 C 1.1556(5) 0.3611(4) 0.8596(3) 0.0772 1.0000 Uani . . . . . .
C13 C 1.1412(5) 0.3845(4) 0.7944(3) 0.0745 1.0000 Uani . . . . . .
C14 C 1.1534(4) 0.4854(4) 0.8120(3) 0.0688 1.0000 Uani . . . . . .
O1 O 1.1381(3) 0.5131(2) 0.7500(2) 0.0706 1.0000 Uani . . . . . .
C16 C 1.0490(5) 0.4368(4) 0.6840(3) 0.0767 1.0000 Uani . . . . . .
C17 C 0.9767(5) 0.4716(4) 0.6469(3) 0.0776 1.0000 Uani . . . . . .
P1 P 1.00118(14) 0.60998(11) 0.69554(9) 0.0800 1.0000 Uani . . . . . .
C19 C 0.8803(6) 0.6155(5) 0.6332(4) 0.0893 1.0000 Uani . . . . . .
C20 C 0.7693(7) 0.6076(7) 0.6591(5) 0.1273 1.0000 Uani . . . . . .
C21 C 0.6701(9) 0.6052(9) 0.6143(6) 0.1620 1.0000 Uani . . . . . .
C22 C 0.6866(11) 0.6232(9) 0.5490(6) 0.1687 1.0000 Uani . . . . . .
C23 C 0.8025(9) 0.6366(6) 0.5215(5) 0.1220 1.0000 Uani . . . . . .
C24 C 0.8928(7) 0.6310(5) 0.5658(4) 0.1010 1.0000 Uani . . . . . .
C25 C 1.1415(6) 0.6728(4) 0.6687(3) 0.0830 1.0000 Uani . . . . . .
C26 C 1.2055(6) 0.6173(5) 0.6218(4) 0.0963 1.0000 Uani . . . . . .
C27 C 1.3139(7) 0.6707(6) 0.6056(5) 0.1095 1.0000 Uani . . . . . .
C28 C 1.3607(8) 0.7765(6) 0.6357(5) 0.1135 1.0000 Uani . . . . . .
C29 C 1.2944(8) 0.8305(6) 0.6827(5) 0.1193 1.0000 Uani . . . . . .
C30 C 1.1899(7) 0.7799(5) 0.7010(4) 0.1068 1.0000 Uani . . . . . .
C31 C 0.8881(5) 0.3963(5) 0.5807(4) 0.0876 1.0000 Uani . . . . . .
C32 C 0.8702(7) 0.2920(5) 0.5530(4) 0.1056 1.0000 Uani . . . . . .
C33 C 0.9386(6) 0.2606(4) 0.5923(4) 0.0955 1.0000 Uani . . . . . .
C34 C 1.0314(6) 0.3326(4) 0.6592(3) 0.0825 1.0000 Uani . . . . . .
C35 C 1.1135(5) 0.3050(4) 0.7064(3) 0.0815 1.0000 Uani . . . . . .
C36 C 1.2336(6) 0.3198(5) 0.6773(4) 0.0973 1.0000 Uani . . . . . .
C37 C 1.0564(7) 0.1937(4) 0.6936(4) 0.0991 1.0000 Uani . . . . . .
C38 C 1.1920(4) 0.7608(4) 1.0097(3) 0.0718 1.0000 Uani . . . . . .
C39 C 1.3066(5) 0.8052(4) 1.0605(3) 0.0755 1.0000 Uani . . . . . .
C40 C 1.3176(5) 0.8574(4) 1.1428(4) 0.0844 1.0000 Uani . . . . . .
C41 C 1.2161(6) 0.8657(4) 1.1742(4) 0.0862 1.0000 Uani . . . . . .
C42 C 1.1029(5) 0.8235(4) 1.1241(4) 0.0867 1.0000 Uani . . . . . .
C43 C 1.0913(5) 0.7719(4) 1.0421(4) 0.0782 1.0000 Uani . . . . . .
N1 N 0.8311(3) 0.6046(3) 0.8531(3) 0.0734 1.0000 Uani . . . . . .
C45 C 0.7729(4) 0.6737(4) 0.8808(3) 0.0719 1.0000 Uani . . . . . .
C46 C 0.6590(4) 0.6419(4) 0.8983(3) 0.0799 1.0000 Uani . . . . . .
C47 C 0.5987(4) 0.5394(5) 0.8839(4) 0.0819 1.0000 Uani . . . . . .
C48 C 0.4726(5) 0.5077(6) 0.9006(5) 0.1038 1.0000 Uani . . . . . .
C49 C 0.6565(5) 0.4687(4) 0.8530(4) 0.0809 1.0000 Uani . . . . . .
C50 C 0.7761(4) 0.5064(4) 0.8407(3) 0.0732 1.0000 Uani . . . . . .
C51 C 0.8450(5) 0.4369(4) 0.8122(4) 0.0884 1.0000 Uani . . . . . .
C52 C 0.5952(6) 0.3581(5) 0.8366(5) 0.1065 1.0000 Uani . . . . . .
C53 C 0.8387(4) 0.7814(4) 0.8913(3) 0.0742 1.0000 Uani . . . . . .
N2 N 0.9481(4) 0.7981(3) 0.8688(3) 0.0758 1.0000 Uani . . . . . .
C55 C 1.0100(5) 0.8938(4) 0.8738(4) 0.0828 1.0000 Uani . . . . . .
C56 C 0.9655(5) 0.9723(4) 0.8978(4) 0.0914 1.0000 Uani . . . . . .
C57 C 0.8556(5) 0.9543(4) 0.9215(4) 0.0911 1.0000 Uani . . . . . .
C58 C 0.7932(5) 0.8596(4) 0.9192(3) 0.0823 1.0000 Uani . . . . . .
P3 P 0.70216(13) 0.86177(11) 1.13721(10) 0.0838 1.0000 Uani . . . . . .
F6 F 0.5935(3) 0.7739(4) 1.0707(3) 0.1279 1.0000 Uani . . . . . .
F1 F 0.7953(3) 0.8158(3) 1.0898(2) 0.1005 1.0000 Uani . . . . . .
F2 F 0.7130(4) 0.9305(4) 1.0908(3) 0.1337 1.0000 Uani . . . . . .
F3 F 0.6109(4) 0.9075(3) 1.1835(3) 0.1155 1.0000 Uani . . . . . .
F4 F 0.8143(4) 0.9533(3) 1.2041(3) 0.1337 1.0000 Uani . . . . . .
F5 F 0.6931(4) 0.7952(3) 1.1857(3) 0.1155 1.0000 Uani . . . . . .
H41 H 1.3672 0.6377 0.8223 0.0892 1.0000 Uiso R . . . . .
H51 H 1.5388 0.7330 0.7923 0.1082 1.0000 Uiso R . . . . .
H61 H 1.5853 0.9065 0.8294 0.0987 1.0000 Uiso R . . . . .
H71 H 1.4650 0.9930 0.9017 0.0967 1.0000 Uiso R . . . . .
H81 H 1.2936 0.8987 0.9341 0.0916 1.0000 Uiso R . . . . .
H101 H 1.2079 0.5891 1.0065 0.0878 1.0000 Uiso R . . . . .
H111 H 1.1906 0.4200 0.9793 0.0997 1.0000 Uiso R . . . . .
H121 H 1.1465 0.2923 0.8506 0.0857 1.0000 Uiso R . . . . .
H201 H 0.7564 0.5969 0.7055 0.1436 1.0000 Uiso R . . . . .
H211 H 0.5975 0.6071 0.6336 0.2230 1.0000 Uiso R . . . . .
H221 H 0.6205 0.6232 0.5177 0.2219 1.0000 Uiso R . . . . .
H231 H 0.8125 0.6443 0.4738 0.1401 1.0000 Uiso R . . . . .
H241 H 0.9689 0.6382 0.5497 0.1277 1.0000 Uiso R . . . . .
H261 H 1.1762 0.5437 0.6026 0.1078 1.0000 Uiso R . . . . .
H271 H 1.3565 0.6312 0.5734 0.1204 1.0000 Uiso R . . . . .
H281 H 1.4325 0.8103 0.6216 0.1394 1.0000 Uiso R . . . . .
H291 H 1.3239 0.9042 0.7029 0.1503 1.0000 Uiso R . . . . .
H301 H 1.1511 0.8176 0.7386 0.1278 1.0000 Uiso R . . . . .
H311 H 0.8370 0.4166 0.5544 0.1077 1.0000 Uiso R . . . . .
H321 H 0.8106 0.2421 0.5059 0.1271 1.0000 Uiso R . . . . .
H331 H 0.9242 0.1884 0.5730 0.1096 1.0000 Uiso R . . . . .
H361 H 1.2195 0.2719 0.6226 0.1096 1.0000 Uiso R . . . . .
H362 H 1.2873 0.3074 0.7087 0.1096 1.0000 Uiso R . . . . .
H363 H 1.2691 0.3890 0.6831 0.1096 1.0000 Uiso R . . . . .
H371 H 1.0414 0.1488 0.6381 0.1206 1.0000 Uiso R . . . . .
H372 H 1.1107 0.1787 0.7225 0.1206 1.0000 Uiso R . . . . .
H373 H 0.9816 0.1830 0.7117 0.1206 1.0000 Uiso R . . . . .
H391 H 1.3772 0.8009 1.0394 0.0860 1.0000 Uiso R . . . . .
H401 H 1.3948 0.8841 1.1772 0.0942 1.0000 Uiso R . . . . .
H411 H 1.2242 0.9018 1.2304 0.0960 1.0000 Uiso R . . . . .
H421 H 1.0339 0.8317 1.1460 0.0998 1.0000 Uiso R . . . . .
H431 H 1.0131 0.7437 1.0085 0.0892 1.0000 Uiso R . . . . .
H461 H 0.6225 0.6918 0.9222 0.0872 1.0000 Uiso R . . . . .
H481 H 0.4409 0.4354 0.8873 0.1269 1.0000 Uiso R . . . . .
H482 H 0.4775 0.5468 0.9561 0.1269 1.0000 Uiso R . . . . .
H483 H 0.4204 0.5226 0.8702 0.1269 1.0000 Uiso R . . . . .
H511 H 0.9213 0.4753 0.8053 0.1017 1.0000 Uiso R . . . . .
H512 H 0.8585 0.4116 0.8498 0.1017 1.0000 Uiso R . . . . .
H513 H 0.8004 0.3798 0.7623 0.1017 1.0000 Uiso R . . . . .
H521 H 0.6501 0.3231 0.8196 0.1210 1.0000 Uiso R . . . . .
H522 H 0.5683 0.3493 0.8814 0.1210 1.0000 Uiso R . . . . .
H523 H 0.5269 0.3297 0.7942 0.1210 1.0000 Uiso R . . . . .
H551 H 1.0867 0.9056 0.8581 0.0956 1.0000 Uiso R . . . . .
H561 H 1.0107 1.0380 0.8995 0.1042 1.0000 Uiso R . . . . .
H571 H 0.8223 1.0074 0.9386 0.1097 1.0000 Uiso R . . . . .
H581 H 0.7193 0.8474 0.9383 0.0951 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 0.0137 0.0067 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'
Cu -2.7986 3.6878 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'
F 0.0583 0.0400 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'
N 0.0241 0.0134 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 0.0389 0.0241 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'
P 0.2543 0.3332 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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 -6 0 0.0580
-2 -2 5 0.1550
-5 6 0 0.0600
1 4 -6 0.0810
-3 -5 4 0.1050
-3 -1 -10 0.0480
3 1 9 0.0570
1 2 -2 0.0690
1 -5 5 0.1060
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 . 112.94(6) yes
P2 . Cu1 . N1 . 117.92(12) yes
P1 . Cu1 . N1 . 113.86(13) yes
P2 . Cu1 . N2 . 115.46(13) yes
P1 . Cu1 . N2 . 112.24(14) yes
N1 . Cu1 . N2 . 80.65(16) yes
Cu1 . P2 . C3 . 114.09(16) yes
Cu1 . P2 . C9 . 113.27(16) yes
C3 . P2 . C9 . 105.9(2) yes
Cu1 . P2 . C38 . 116.84(16) yes
C3 . P2 . C38 . 102.7(2) yes
C9 . P2 . C38 . 102.6(2) yes
P2 . C3 . C4 . 124.7(4) yes
P2 . C3 . C8 . 117.6(4) yes
C4 . C3 . C8 . 117.6(5) yes
C3 . C4 . C5 . 121.1(5) yes
C3 . C4 . H41 . 119.1 no
C5 . C4 . H41 . 119.7 no
C4 . C5 . C6 . 120.3(5) yes
C4 . C5 . H51 . 120.0 no
C6 . C5 . H51 . 119.6 no
C5 . C6 . C7 . 121.1(5) yes
C5 . C6 . H61 . 119.2 no
C7 . C6 . H61 . 119.5 no
C6 . C7 . C8 . 118.7(5) yes
C6 . C7 . H71 . 120.7 no
C8 . C7 . H71 . 120.6 no
C3 . C8 . C7 . 121.1(5) yes
C3 . C8 . H81 . 119.5 no
C7 . C8 . H81 . 119.4 no
P2 . C9 . C10 . 124.6(4) yes
P2 . C9 . C14 . 119.0(4) yes
C10 . C9 . C14 . 116.0(4) yes
C9 . C10 . C11 . 120.2(5) yes
C9 . C10 . H101 . 120.1 no
C11 . C10 . H101 . 119.7 no
C10 . C11 . C12 . 122.1(5) yes
C10 . C11 . H111 . 119.7 no
C12 . C11 . H111 . 118.1 no
C11 . C12 . C13 . 119.8(5) yes
C11 . C12 . H121 . 119.9 no
C13 . C12 . H121 . 120.3 no
C12 . C13 . C14 . 117.1(5) yes
C12 . C13 . C35 . 124.1(4) yes
C14 . C13 . C35 . 118.8(5) yes
C9 . C14 . C13 . 124.8(5) yes
C9 . C14 . O1 . 115.2(4) yes
C13 . C14 . O1 . 119.9(5) yes
C14 . O1 . C16 . 114.6(4) yes
O1 . C16 . C17 . 116.1(4) yes
O1 . C16 . C34 . 120.4(5) yes
C17 . C16 . C34 . 123.5(5) yes
C16 . C17 . P1 . 117.1(4) yes
C16 . C17 . C31 . 116.6(5) yes
P1 . C17 . C31 . 126.1(4) yes
C17 . P1 . Cu1 . 113.59(19) yes
C17 . P1 . C19 . 101.4(3) yes
Cu1 . P1 . C19 . 115.8(2) yes
C17 . P1 . C25 . 104.3(3) yes
Cu1 . P1 . C25 . 116.14(19) yes
C19 . P1 . C25 . 103.8(3) yes
P1 . C19 . C20 . 116.9(5) yes
P1 . C19 . C24 . 124.7(6) yes
C20 . C19 . C24 . 118.4(6) yes
C19 . C20 . C21 . 121.5(8) yes
C19 . C20 . H201 . 121.4 no
C21 . C20 . H201 . 116.8 no
C20 . C21 . C22 . 118.1(10) yes
C20 . C21 . H211 . 122.4 no
C22 . C21 . H211 . 118.0 no
C21 . C22 . C23 . 122.1(8) yes
C21 . C22 . H221 . 120.0 no
C23 . C22 . H221 . 117.8 no
C22 . C23 . C24 . 116.0(8) yes
C22 . C23 . H231 . 122.3 no
C24 . C23 . H231 . 121.6 no
C19 . C24 . C23 . 123.5(8) yes
C19 . C24 . H241 . 117.7 no
C23 . C24 . H241 . 118.8 no
P1 . C25 . C26 . 122.6(5) yes
P1 . C25 . C30 . 118.8(5) yes
C26 . C25 . C30 . 118.5(6) yes
C25 . C26 . C27 . 119.5(6) yes
C25 . C26 . H261 . 119.2 no
C27 . C26 . H261 . 121.2 no
C26 . C27 . C28 . 122.3(7) yes
C26 . C27 . H271 . 118.3 no
C28 . C27 . H271 . 119.5 no
C27 . C28 . C29 . 117.0(7) yes
C27 . C28 . H281 . 120.3 no
C29 . C28 . H281 . 122.5 no
C28 . C29 . C30 . 121.5(7) yes
C28 . C29 . H291 . 118.5 no
C30 . C29 . H291 . 120.0 no
C25 . C30 . C29 . 121.0(7) yes
C25 . C30 . H301 . 117.9 no
C29 . C30 . H301 . 121.1 no
C17 . C31 . C32 . 121.4(6) yes
C17 . C31 . H311 . 119.2 no
C32 . C31 . H311 . 119.4 no
C31 . C32 . C33 . 120.5(6) yes
C31 . C32 . H321 . 119.6 no
C33 . C32 . H321 . 120.0 no
C32 . C33 . C34 . 121.4(6) yes
C32 . C33 . H331 . 119.4 no
C34 . C33 . H331 . 119.2 no
C33 . C34 . C16 . 116.6(5) yes
C33 . C34 . C35 . 125.2(5) yes
C16 . C34 . C35 . 118.2(5) yes
C13 . C35 . C34 . 107.1(4) yes
C13 . C35 . C36 . 107.8(5) yes
C34 . C35 . C36 . 107.9(5) yes
C13 . C35 . C37 . 113.3(5) yes
C34 . C35 . C37 . 111.7(5) yes
C36 . C35 . C37 . 108.9(5) yes
C35 . C36 . H361 . 109.9 no
C35 . C36 . H362 . 108.7 no
H361 . C36 . H362 . 109.5 no
C35 . C36 . H363 . 109.8 no
H361 . C36 . H363 . 109.5 no
H362 . C36 . H363 . 109.5 no
C35 . C37 . H371 . 108.9 no
C35 . C37 . H372 . 109.4 no
H371 . C37 . H372 . 109.5 no
C35 . C37 . H373 . 110.1 no
H371 . C37 . H373 . 109.5 no
H372 . C37 . H373 . 109.5 no
P2 . C38 . C39 . 122.5(4) yes
P2 . C38 . C43 . 118.1(4) yes
C39 . C38 . C43 . 119.5(5) yes
C38 . C39 . C40 . 119.7(5) yes
C38 . C39 . H391 . 120.8 no
C40 . C39 . H391 . 119.5 no
C39 . C40 . C41 . 120.0(5) yes
C39 . C40 . H401 . 119.3 no
C41 . C40 . H401 . 120.6 no
C40 . C41 . C42 . 120.5(5) yes
C40 . C41 . H411 . 119.7 no
C42 . C41 . H411 . 119.9 no
C41 . C42 . C43 . 119.8(5) yes
C41 . C42 . H421 . 119.9 no
C43 . C42 . H421 . 120.2 no
C38 . C43 . C42 . 120.4(5) yes
C38 . C43 . H431 . 120.7 no
C42 . C43 . H431 . 118.9 no
Cu1 . N1 . C45 . 112.1(3) yes
Cu1 . N1 . C50 . 127.8(3) yes
C45 . N1 . C50 . 120.0(4) yes
N1 . C45 . C46 . 119.9(5) yes
N1 . C45 . C53 . 116.9(4) yes
C46 . C45 . C53 . 123.2(5) yes
C45 . C46 . C47 . 121.1(5) yes
C45 . C46 . H461 . 119.5 no
C47 . C46 . H461 . 119.4 no
C46 . C47 . C48 . 119.1(5) yes
C46 . C47 . C49 . 118.7(5) yes
C48 . C47 . C49 . 122.3(5) yes
C47 . C48 . H481 . 110.8 no
C47 . C48 . H482 . 108.1 no
H481 . C48 . H482 . 109.5 no
C47 . C48 . H483 . 109.6 no
H481 . C48 . H483 . 109.5 no
H482 . C48 . H483 . 109.5 no
C47 . C49 . C50 . 118.1(5) yes
C47 . C49 . C52 . 120.4(5) yes
C50 . C49 . C52 . 121.4(5) yes
C49 . C50 . N1 . 122.1(5) yes
C49 . C50 . C51 . 120.9(5) yes
N1 . C50 . C51 . 117.0(4) yes
C50 . C51 . H511 . 108.4 no
C50 . C51 . H512 . 110.6 no
H511 . C51 . H512 . 109.5 no
C50 . C51 . H513 . 109.4 no
H511 . C51 . H513 . 109.5 no
H512 . C51 . H513 . 109.5 no
C49 . C52 . H521 . 108.6 no
C49 . C52 . H522 . 113.5 no
H521 . C52 . H522 . 109.5 no
C49 . C52 . H523 . 106.2 no
H521 . C52 . H523 . 109.5 no
H522 . C52 . H523 . 109.5 no
C45 . C53 . N2 . 115.3(4) yes
C45 . C53 . C58 . 123.8(5) yes
N2 . C53 . C58 . 120.8(5) yes
C53 . N2 . Cu1 . 114.9(3) yes
C53 . N2 . C55 . 118.0(4) yes
Cu1 . N2 . C55 . 127.0(3) yes
N2 . C55 . C56 . 123.0(5) yes
N2 . C55 . H551 . 118.0 no
C56 . C55 . H551 . 118.9 no
C55 . C56 . C57 . 118.0(5) yes
C55 . C56 . H561 . 120.7 no
C57 . C56 . H561 . 121.3 no
C56 . C57 . C58 . 120.1(5) yes
C56 . C57 . H571 . 120.0 no
C58 . C57 . H571 . 120.0 no
C53 . C58 . C57 . 120.0(5) yes
C53 . C58 . H581 . 119.1 no
C57 . C58 . H581 . 120.8 no
F6 . P3 . F1 . 90.5(2) yes
F6 . P3 . F2 . 89.6(3) yes
F1 . P3 . F2 . 89.2(2) yes
F6 . P3 . F3 . 89.5(2) yes
F1 . P3 . F3 . 179.6(2) yes
F2 . P3 . F3 . 90.4(2) yes
F6 . P3 . F4 . 178.6(3) yes
F1 . P3 . F4 . 89.2(2) yes
F2 . P3 . F4 . 89.0(3) yes
F3 . P3 . F4 . 90.7(2) yes
F6 . P3 . F5 . 91.7(3) yes
F1 . P3 . F5 . 91.3(2) yes
F2 . P3 . F5 . 178.6(3) yes
F3 . P3 . F5 . 89.2(2) yes
F4 . P3 . F5 . 89.7(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
Cu1 . P2 . 2.2488(14) yes
Cu1 . P1 . 2.2607(18) yes
Cu1 . N1 . 2.096(4) yes
Cu1 . N2 . 2.053(4) yes
P2 . C3 . 1.817(5) yes
P2 . C9 . 1.816(5) yes
P2 . C38 . 1.820(6) yes
C3 . C4 . 1.396(7) yes
C3 . C8 . 1.394(7) yes
C4 . C5 . 1.376(7) yes
C4 . H41 . 0.950 no
C5 . C6 . 1.347(8) yes
C5 . H51 . 0.950 no
C6 . C7 . 1.390(8) yes
C6 . H61 . 0.950 no
C7 . C8 . 1.389(7) yes
C7 . H71 . 0.950 no
C8 . H81 . 0.950 no
C9 . C10 . 1.406(7) yes
C9 . C14 . 1.401(7) yes
C10 . C11 . 1.383(7) yes
C10 . H101 . 0.950 no
C11 . C12 . 1.370(7) yes
C11 . H111 . 0.950 no
C12 . C13 . 1.409(8) yes
C12 . H121 . 0.950 no
C13 . C14 . 1.376(6) yes
C13 . C35 . 1.534(8) yes
C14 . O1 . 1.395(6) yes
O1 . C16 . 1.381(6) yes
C16 . C17 . 1.412(7) yes
C16 . C34 . 1.386(7) yes
C17 . P1 . 1.823(5) yes
C17 . C31 . 1.377(8) yes
P1 . C19 . 1.836(6) yes
P1 . C25 . 1.833(6) yes
C19 . C20 . 1.406(10) yes
C19 . C24 . 1.371(9) yes
C20 . C21 . 1.384(10) yes
C20 . H201 . 0.950 no
C21 . C22 . 1.357(14) yes
C21 . H211 . 0.950 no
C22 . C23 . 1.468(14) yes
C22 . H221 . 0.950 no
C23 . C24 . 1.358(10) yes
C23 . H231 . 0.950 no
C24 . H241 . 0.950 no
C25 . C26 . 1.384(8) yes
C25 . C30 . 1.375(8) yes
C26 . C27 . 1.399(9) yes
C26 . H261 . 0.950 no
C27 . C28 . 1.361(10) yes
C27 . H271 . 0.950 no
C28 . C29 . 1.394(11) yes
C28 . H281 . 0.950 no
C29 . C30 . 1.369(10) yes
C29 . H291 . 0.950 no
C30 . H301 . 0.950 no
C31 . C32 . 1.381(8) yes
C31 . H311 . 0.950 no
C32 . C33 . 1.367(9) yes
C32 . H321 . 0.950 no
C33 . C34 . 1.397(8) yes
C33 . H331 . 0.950 no
C34 . C35 . 1.530(8) yes
C35 . C36 . 1.526(8) yes
C35 . C37 . 1.506(8) yes
C36 . H361 . 0.950 no
C36 . H362 . 0.950 no
C36 . H363 . 0.950 no
C37 . H371 . 0.950 no
C37 . H372 . 0.950 no
C37 . H373 . 0.950 no
C38 . C39 . 1.400(7) yes
C38 . C43 . 1.387(7) yes
C39 . C40 . 1.390(8) yes
C39 . H391 . 0.950 no
C40 . C41 . 1.379(8) yes
C40 . H401 . 0.950 no
C41 . C42 . 1.385(8) yes
C41 . H411 . 0.950 no
C42 . C43 . 1.382(8) yes
C42 . H421 . 0.950 no
C43 . H431 . 0.950 no
N1 . C45 . 1.370(6) yes
N1 . C50 . 1.329(6) yes
C45 . C46 . 1.381(7) yes
C45 . C53 . 1.484(7) yes
C46 . C47 . 1.384(8) yes
C46 . H461 . 0.950 no
C47 . C48 . 1.502(7) yes
C47 . C49 . 1.392(8) yes
C48 . H481 . 0.950 no
C48 . H482 . 0.950 no
C48 . H483 . 0.950 no
C49 . C50 . 1.414(7) yes
C49 . C52 . 1.483(8) yes
C50 . C51 . 1.475(7) yes
C51 . H511 . 0.950 no
C51 . H512 . 0.950 no
C51 . H513 . 0.950 no
C52 . H521 . 0.950 no
C52 . H522 . 0.950 no
C52 . H523 . 0.950 no
C53 . N2 . 1.357(6) yes
C53 . C58 . 1.373(7) yes
N2 . C55 . 1.355(6) yes
C55 . C56 . 1.367(7) yes
C55 . H551 . 0.950 no
C56 . C57 . 1.372(8) yes
C56 . H561 . 0.950 no
C57 . C58 . 1.364(8) yes
C57 . H571 . 0.950 no
C58 . H581 . 0.950 no
P3 . F6 . 1.543(4) yes
P3 . F1 . 1.601(4) yes
P3 . F2 . 1.573(4) yes
P3 . F3 . 1.571(4) yes
P3 . F4 . 1.582(4) yes
P3 . F5 . 1.581(4) 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 0.500 724 196 ' '
loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
0 -1 1 x .
0 1 0 x .
1 0 0 x .
0 0 1 x .
-1 0 1 x .
-1 -1 2 x .
0 2 1 x .
-1 -1 1 x .
1 -3 2 x .
1 1 2 x .
-1 0 2 x .
-1 2 1 x .
-2 2 2 x .
1 -2 3 x .
0 -3 6 x .
1 -2 6 x .
1 2 2 x .
3 0 0 x .
-2 -1 3 x .
-1 0 5 x .
0 3 0 x .
-1 5 2 x .
1 0 1 x .
4 -7 5 x .
-1 1 2 x .
0 -1 4 x .
-2 -2 1 x .
1 -5 3 x .
1 0 2 x .
-4 3 1 x .
2 -3 3 x .
-2 3 1 x .
11 -2 11 x .
