#------------------------------------------------------------------------------
#$Date: 2022-01-19 11:48:41 +0200 (Wed, 19 Jan 2022) $
#$Revision: 272128 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/60/1566038.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_1566038
loop_
_publ_author_name
'Arnosti, Nina'
'Meyer, Marco'
'Prescimone, Alessandro'
'Constable, Edwin'
'Housecroft, Catherine'
_publ_section_title
;
 Heteroleptic [Cu(PP)(NN)][PF6] Complexes: Effects of Isomer Switching
 from 2,2′-biquinoline to 1,1′-biisoquinoline
;
_journal_issue                   2
_journal_name_full               Crystals
_journal_page_first              185
_journal_paper_doi               10.3390/cryst11020185
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         'C54 H40 Cu N2 O P2, F6 P, 0.5(C4 H10 O)'
_chemical_formula_sum            'C56 H45 Cu F6 N2 O1.5 P3'
_chemical_formula_weight         1040.39
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                92.018(2)
_cell_angle_beta                 91.054(2)
_cell_angle_gamma                112.546(2)
_cell_formula_units_Z            2
_cell_length_a                   11.4728(3)
_cell_length_b                   14.2115(4)
_cell_length_c                   16.0992(4)
_cell_measurement_reflns_used    88836
_cell_measurement_temperature    150
_cell_measurement_theta_max      58.67
_cell_measurement_theta_min      2.39
_cell_volume                     2421.34(12)
_computing_cell_refinement
;
X-Area Recipe 1.34.0.0 (STOE, 2019)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.154.0 (STOE, 2019)
;
_computing_data_reduction
;
X-Area Integrate 1.77.0.0 (STOE, 2019)
X-Area LANA 1.77.1.0 (STOE, 2019)
X-Area X-Red32 1.65.0.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.88, Darmstadt 2019
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_diffrn_ambient_temperature      150
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 300K'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34143
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            33930
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        53.597
_diffrn_reflns_theta_max         58.164
_diffrn_reflns_theta_min         2.391
_diffrn_source                   'Metaljet D2'
_diffrn_source_current           3.570
_diffrn_source_power             0.250
_diffrn_source_voltage           70
_exptl_absorpt_coefficient_mu    3.409
_exptl_absorpt_correction_T_max  0.5170
_exptl_absorpt_correction_T_min  0.4058
_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 a spherical absorption correction was performed within STOE LANA.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_description       block
_exptl_crystal_F_000             1070
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.203
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.652
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       0.0013(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     625
_refine_ls_number_reflns         10023
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0457
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0847P)²+0.9980P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1252
_refine_ls_wR_factor_ref         0.1269
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9750
_reflns_number_total             10023
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Crystals-2021-11-2-185.cif
_cod_data_source_block           arn039_150k
_cod_original_formula_sum        'C56 H45 Cu F6 N2 O1.50 P3'
_cod_database_code               1566038
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.579
_shelx_estimated_absorpt_t_min   0.508
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O2-C57
 1.41 with sigma of 0.02
 O2-C55
 1.42 with sigma of 0.02
 C58-C57
 1.48 with sigma of 0.02
 C55-C56
 1.5 with sigma of 0.02
 O2-C58 = O2-C56
 2.37 with sigma of 0.04
 C58-O2 \\sim O2-C56
 with sigma of 0.04
 O2-C57 \\sim O2-C55
 with sigma of 0.02
 C58-C57 \\sim C55-C56
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O2 \\sim C58 \\sim C57 \\sim C55 \\sim C56: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 O2, C58, C57, C55, C56
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: O2(0.5) C58(0.5) H58A(0.5) H58B(0.5) H58C(0.5) C57(0.5) H57A(0.5)
 H57B(0.5) C55(0.5) H55A(0.5) H55B(0.5) C56(0.5) H56A(0.5) H56B(0.5) H56C(0.5)
6.a Riding coordinates:
 C58(H58A,H58B,H58C), C57(H57A,H57B), C55(H55A,H55B), C56(H56A,H56B,H56C)
6.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C32(H32), C40(H40), C30(H30), C11(H11), C27(H27), C42(H42), C2(H2),
 C29(H29), C41(H41), C50(H50), C39(H39), C9(H9), C14(H14), C20(H20), C16(H16),
 C54(H54), C51(H51), C1(H1), C36(H36), C44(H44), C15(H15), C10(H10), C33(H33),
 C28(H28), C13(H13), C35(H35), C24(H24), C17(H17), C34(H34), C48(H48), C45(H45),
  C18(H18), C21(H21), C53(H53), C52(H52), C47(H47), C22(H22), C46(H46), C23(H23)
;
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a mylar loop in perfluoroether oil'
_olex2_submission_original_sample_id ARN039
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.10345(2) 0.74928(2) 0.76498(2) 0.02584(10) Uani 1 1 d . . . . .
P2 P 0.22782(4) 0.75867(3) 0.65672(3) 0.02472(11) Uani 1 1 d . . . . .
P1 P -0.10053(4) 0.71914(3) 0.72893(3) 0.02483(11) Uani 1 1 d . . . . .
P3 P 0.25734(5) 1.22724(4) 0.76749(3) 0.03523(13) Uani 1 1 d . . . . .
O1 O 0.00054(12) 0.58279(10) 0.62690(8) 0.0255(3) Uani 1 1 d . . . . .
F3 F 0.32826(16) 1.27431(14) 0.68560(10) 0.0613(4) Uani 1 1 d . . . . .
F1 F 0.14998(16) 1.26787(15) 0.74637(10) 0.0595(4) Uani 1 1 d . . . . .
F6 F 0.33574(18) 1.33191(12) 0.81889(11) 0.0625(4) Uani 1 1 d . . . . .
F5 F 0.1869(2) 1.17903(16) 0.84905(10) 0.0728(5) Uani 1 1 d . . . . .
F4 F 0.18214(18) 1.12299(13) 0.71639(11) 0.0663(5) Uani 1 1 d . . . . .
N1 N 0.09843(17) 0.63653(12) 0.85137(10) 0.0318(3) Uani 1 1 d . . . . .
F2 F 0.3671(2) 1.18846(15) 0.78948(13) 0.0753(6) Uani 1 1 d . . . . .
C38 C 0.12794(17) 0.73280(14) 0.56256(11) 0.0248(3) Uani 1 1 d . . . . .
N2 N 0.16354(17) 0.83815(12) 0.87248(10) 0.0324(4) Uani 1 1 d . . . . .
C8 C 0.1243(2) 0.75953(17) 1.09209(13) 0.0347(4) Uani 1 1 d . . . . .
H8 H 0.119415 0.691338 1.086683 0.042 Uiso 1 1 calc R U . . .
C6 C 0.16245(18) 0.78552(14) 0.93916(12) 0.0280(4) Uani 1 1 d . . . . .
C25 C -0.18258(17) 0.58322(14) 0.70050(12) 0.0266(4) Uani 1 1 d . . . . .
C32 C -0.0639(2) 0.89104(17) 0.64284(16) 0.0400(5) Uani 1 1 d . . . . .
H32 H 0.003006 0.922567 0.682815 0.048 Uiso 1 1 calc R U . . .
C49 C 0.35567(18) 0.88029(14) 0.63906(13) 0.0307(4) Uani 1 1 d . . . . .
C26 C -0.12203(17) 0.53158(13) 0.65358(11) 0.0255(3) Uani 1 1 d . . . . .
C40 C 0.0611(2) 0.77341(17) 0.42958(13) 0.0386(5) Uani 1 1 d . . . . .
H40 H 0.075981 0.817906 0.384812 0.046 Uiso 1 1 calc R U . . .
C19 C -0.1969(2) 0.73958(15) 0.81134(14) 0.0369(5) Uani 1 1 d . . . . .
C7 C 0.14646(18) 0.82024(15) 1.02099(12) 0.0299(4) Uani 1 1 d . . . . .
C30 C -0.30090(19) 0.52526(16) 0.73059(14) 0.0353(4) Uani 1 1 d . . . . .
H30 H -0.344724 0.558341 0.761946 0.042 Uiso 1 1 calc R U . . .
C43 C 0.30387(18) 0.66725(14) 0.64446(14) 0.0328(4) Uani 1 1 d . . . . .
C37 C 0.01684(17) 0.64508(13) 0.55983(11) 0.0237(3) Uani 1 1 d . . . . .
C11 C 0.1317(3) 0.95839(19) 1.11016(16) 0.0458(5) Uani 1 1 d . . . . .
H11 H 0.134183 1.025811 1.117031 0.055 Uiso 1 1 calc R U . . .
C5 C 0.16649(18) 0.68304(14) 0.91910(12) 0.0286(4) Uani 1 1 d . . . . .
C4 C 0.24144(19) 0.64057(15) 0.96391(12) 0.0314(4) Uani 1 1 d . . . . .
C27 C -0.1757(2) 0.42708(15) 0.63879(14) 0.0359(4) Uani 1 1 d . . . . .
H27 H -0.132608 0.393354 0.607447 0.043 Uiso 1 1 calc R U . . .
C42 C -0.06985(19) 0.62057(16) 0.49391(12) 0.0322(4) Uani 1 1 d . . . . .
H42 H -0.143783 0.559800 0.493028 0.039 Uiso 1 1 calc R U . . .
C2 C 0.1463(2) 0.48949(16) 0.87217(15) 0.0413(5) Uani 1 1 d . . . . .
H2 H 0.131708 0.420602 0.856964 0.050 Uiso 1 1 calc R U . . .
C29 C -0.3558(2) 0.42037(17) 0.71567(15) 0.0414(5) Uani 1 1 d . . . . .
H29 H -0.436271 0.382250 0.736781 0.050 Uiso 1 1 calc R U . . .
C12 C 0.1450(2) 0.91976(16) 1.03010(13) 0.0351(4) Uani 1 1 d . . . . .
C41 C -0.0470(2) 0.68643(19) 0.42885(13) 0.0393(5) Uani 1 1 d . . . . .
H41 H -0.106602 0.671232 0.383575 0.047 Uiso 1 1 calc R U . . .
C50 C 0.3315(2) 0.96913(16) 0.64781(14) 0.0368(4) Uani 1 1 d . . . . .
H50 H 0.249880 0.964801 0.662557 0.044 Uiso 1 1 calc R U . . .
C39 C 0.1489(2) 0.79650(15) 0.49556(12) 0.0312(4) Uani 1 1 d . . . . .
H39 H 0.223964 0.856242 0.495087 0.037 Uiso 1 1 calc R U . . .
C3 C 0.2295(2) 0.54011(17) 0.93958(14) 0.0378(5) Uani 1 1 d . . . . .
C31 C -0.13620(19) 0.78628(15) 0.64440(13) 0.0309(4) Uani 1 1 d . . . . .
C9 C 0.1100(2) 0.7990(2) 1.16777(15) 0.0454(5) Uani 1 1 d . . . . .
H9 H 0.096114 0.758170 1.214921 0.054 Uiso 1 1 calc R U . . .
C14 C 0.1606(2) 0.93301(15) 0.88238(14) 0.0394(5) Uani 1 1 d . . . . .
H14 H 0.162776 0.970585 0.834374 0.047 Uiso 1 1 calc R U . . .
C20 C -0.1579(3) 0.73633(17) 0.89310(15) 0.0484(6) Uani 1 1 d . . . . .
H20 H -0.084773 0.722221 0.904322 0.058 Uiso 1 1 calc R U . . .
C16 C 0.4020(2) 0.6498(2) 1.06641(15) 0.0465(6) Uani 1 1 d . . . . .
H16 H 0.461670 0.686688 1.109338 0.056 Uiso 1 1 calc R U . . .
C54 C 0.4773(2) 0.88819(17) 0.62088(19) 0.0505(7) Uani 1 1 d . . . . .
H54 H 0.495656 0.828541 0.615474 0.061 Uiso 1 1 calc R U . . .
C51 C 0.4252(3) 1.06348(17) 0.63526(18) 0.0507(6) Uani 1 1 d . . . . .
H51 H 0.407265 1.123364 0.639741 0.061 Uiso 1 1 calc R U . . .
C1 C 0.0870(2) 0.53977(15) 0.82913(14) 0.0382(5) Uani 1 1 d . . . . .
H1 H 0.035562 0.506252 0.781625 0.046 Uiso 1 1 calc R U . . .
C36 C -0.2336(2) 0.74154(19) 0.58535(15) 0.0427(5) Uani 1 1 d . . . . .
H36 H -0.284335 0.670786 0.586275 0.051 Uiso 1 1 calc R U . . .
C44 C 0.3296(2) 0.63631(18) 0.56634(17) 0.0432(5) Uani 1 1 d . . . . .
H44 H 0.309245 0.664181 0.518017 0.052 Uiso 1 1 calc R U . . .
C15 C 0.3325(2) 0.69547(18) 1.02694(13) 0.0368(4) Uani 1 1 d . . . . .
H15 H 0.345239 0.764094 1.041756 0.044 Uiso 1 1 calc R U . . .
C10 C 0.1154(3) 0.8998(2) 1.17700(16) 0.0518(6) Uani 1 1 d . . . . .
H10 H 0.107676 0.926838 1.230489 0.062 Uiso 1 1 calc R U . . .
C33 C -0.0898(3) 0.9485(2) 0.58336(19) 0.0553(7) Uani 1 1 d . . . . .
H33 H -0.041606 1.019791 0.583202 0.066 Uiso 1 1 calc R U . . .
C28 C -0.2932(2) 0.37178(16) 0.67015(16) 0.0443(5) Uani 1 1 d . . . . .
H28 H -0.330521 0.299934 0.660113 0.053 Uiso 1 1 calc R U . . .
C13 C 0.1545(2) 0.97578(16) 0.95815(15) 0.0410(5) Uani 1 1 d . . . . .
H13 H 0.156719 1.043270 0.962680 0.049 Uiso 1 1 calc R U . . .
C35 C -0.2569(3) 0.8002(3) 0.52493(18) 0.0597(8) Uani 1 1 d . . . . .
H35 H -0.322563 0.769234 0.483989 0.072 Uiso 1 1 calc R U . . .
C24 C -0.3052(3) 0.7589(2) 0.7955(2) 0.0642(8) Uani 1 1 d . . . . .
H24 H -0.332540 0.762151 0.740030 0.077 Uiso 1 1 calc R U . . .
C17 C 0.3864(3) 0.5493(2) 1.04433(17) 0.0550(7) Uani 1 1 d . . . . .
H17 H 0.433939 0.518143 1.073355 0.066 Uiso 1 1 calc R U . . .
C34 C -0.1851(3) 0.9032(3) 0.52425(19) 0.0605(8) Uani 1 1 d . . . . .
H34 H -0.201360 0.943059 0.482870 0.073 Uiso 1 1 calc R U . . .
C48 C 0.3356(2) 0.6268(2) 0.71409(19) 0.0532(7) Uani 1 1 d . . . . .
H48 H 0.321304 0.648661 0.768014 0.064 Uiso 1 1 calc R U . . .
C45 C 0.3849(2) 0.5649(2) 0.5584(2) 0.0592(8) Uani 1 1 d . . . . .
H45 H 0.403242 0.544947 0.504880 0.071 Uiso 1 1 calc R U . . .
C18 C 0.3037(3) 0.4959(2) 0.98173(17) 0.0524(6) Uani 1 1 d . . . . .
H18 H 0.295718 0.428484 0.966262 0.063 Uiso 1 1 calc R U . . .
C21 C -0.2260(4) 0.7538(2) 0.9586(2) 0.0693(10) Uani 1 1 d . . . . .
H21 H -0.197938 0.752912 1.014398 0.083 Uiso 1 1 calc R U . . .
C53 C 0.5715(3) 0.9832(2) 0.6107(3) 0.0773(12) Uani 1 1 d . . . . .
H53 H 0.654958 0.988624 0.599934 0.093 Uiso 1 1 calc R U . . .
C52 C 0.5449(3) 1.07010(19) 0.6162(2) 0.0732(11) Uani 1 1 d . . . . .
H52 H 0.609134 1.134622 0.606780 0.088 Uiso 1 1 calc R U . . .
C47 C 0.3889(3) 0.5537(3) 0.7050(3) 0.0782(12) Uani 1 1 d . . . . .
H47 H 0.408644 0.524783 0.752888 0.094 Uiso 1 1 calc R U . . .
C22 C -0.3321(4) 0.7719(2) 0.9433(3) 0.0853(14) Uani 1 1 d . . . . .
H22 H -0.377973 0.783604 0.988316 0.102 Uiso 1 1 calc R U . . .
C46 C 0.4128(3) 0.5234(2) 0.6278(3) 0.0701(10) Uani 1 1 d . . . . .
H46 H 0.448794 0.473544 0.622284 0.084 Uiso 1 1 calc R U . . .
C23 C -0.3735(3) 0.7736(3) 0.8629(3) 0.0908(15) Uani 1 1 d . . . . .
H23 H -0.448940 0.784702 0.852746 0.109 Uiso 1 1 calc R U . . .
O2 O 0.4814(4) 0.9626(3) 0.9865(3) 0.0637(10) Uiso 0.5 1 d D U P A -1
C58 C 0.4930(9) 0.9542(7) 0.8398(5) 0.089(2) Uiso 0.5 1 d D U P A -1
H58A H 0.557104 0.926535 0.843721 0.134 Uiso 0.5 1 d R U P A -1
H58B H 0.411433 0.899555 0.834531 0.134 Uiso 0.5 1 d R U P A -1
H58C H 0.506304 0.994975 0.791841 0.134 Uiso 0.5 1 d R U P A -1
C57 C 0.4999(7) 1.0171(6) 0.9130(4) 0.0655(16) Uiso 0.5 1 d D U P A -1
H57A H 0.582445 1.072309 0.917352 0.079 Uiso 0.5 1 d R U P A -1
H57B H 0.435255 1.045049 0.908062 0.079 Uiso 0.5 1 d R U P A -1
C55 C 0.4975(8) 1.0228(6) 1.0584(5) 0.0722(18) Uiso 0.5 1 d D U P A -1
H55A H 0.435549 1.053807 1.057681 0.087 Uiso 0.5 1 d R U P A -1
H55B H 0.581789 1.075727 1.060421 0.087 Uiso 0.5 1 d R U P A -1
C56 C 0.4812(8) 0.9635(6) 1.1365(5) 0.0762(18) Uiso 0.5 1 d D U P A -1
H56A H 0.402097 0.905933 1.132396 0.114 Uiso 0.5 1 d R U P A -1
H56B H 0.548997 0.940133 1.142096 0.114 Uiso 0.5 1 d R U P A -1
H56C H 0.482197 1.006253 1.184256 0.114 Uiso 0.5 1 d R U P A -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -2.9183 3.6937 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0600 0.0411 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2596 0.3354 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
P2 Cu1 P1 114.455(19) . .
N1 Cu1 P2 114.32(5) . .
N1 Cu1 P1 106.53(5) . .
N2 Cu1 P2 123.53(5) . .
N2 Cu1 P1 112.46(6) . .
N2 Cu1 N1 79.30(6) . .
C38 P2 Cu1 107.11(6) . .
C38 P2 C49 103.85(9) . .
C38 P2 C43 102.52(9) . .
C49 P2 Cu1 118.57(6) . .
C49 P2 C43 102.97(9) . .
C43 P2 Cu1 119.68(7) . .
C25 P1 Cu1 108.67(6) . .
C19 P1 Cu1 116.37(8) . .
C19 P1 C25 102.65(9) . .
C31 P1 Cu1 120.00(7) . .
C31 P1 C25 105.66(9) . .
C31 P1 C19 101.71(10) . .
F3 P3 F6 90.00(10) . .
F3 P3 F2 89.34(12) . .
F1 P3 F3 90.50(9) . .
F1 P3 F6 90.04(10) . .
F1 P3 F5 90.03(10) . .
F1 P3 F4 91.07(11) . .
F1 P3 F2 178.91(11) . .
F5 P3 F3 179.30(11) . .
F5 P3 F6 90.47(11) . .
F5 P3 F2 90.14(12) . .
F4 P3 F3 89.62(10) . .
F4 P3 F6 178.83(11) . .
F4 P3 F5 89.91(11) . .
F4 P3 F2 90.01(10) . .
F2 P3 F6 88.88(10) . .
C37 O1 C26 118.02(14) . .
C5 N1 Cu1 108.83(12) . .
C5 N1 C1 119.39(18) . .
C1 N1 Cu1 124.39(14) . .
C37 C38 P2 116.94(13) . .
C39 C38 P2 125.45(15) . .
C39 C38 C37 117.47(17) . .
C6 N2 Cu1 113.69(12) . .
C6 N2 C14 119.28(18) . .
C14 N2 Cu1 123.02(14) . .
C7 C8 H8 119.9 . .
C9 C8 H8 119.9 . .
C9 C8 C7 120.2(2) . .
N2 C6 C7 122.40(18) . .
N2 C6 C5 113.52(16) . .
C7 C6 C5 123.82(17) . .
C26 C25 P1 120.15(14) . .
C30 C25 P1 122.14(15) . .
C30 C25 C26 117.43(17) . .
C31 C32 H32 119.9 . .
C33 C32 H32 119.9 . .
C33 C32 C31 120.1(3) . .
C50 C49 P2 118.34(15) . .
C54 C49 P2 122.62(16) . .
C54 C49 C50 118.97(19) . .
O1 C26 C25 120.81(16) . .
C27 C26 O1 117.35(17) . .
C27 C26 C25 121.56(18) . .
C41 C40 H40 119.9 . .
C41 C40 C39 120.27(19) . .
C39 C40 H40 119.9 . .
C20 C19 P1 117.47(19) . .
C20 C19 C24 119.5(2) . .
C24 C19 P1 123.0(2) . .
C8 C7 C6 124.24(18) . .
C12 C7 C8 118.46(19) . .
C12 C7 C6 117.18(18) . .
C25 C30 H30 119.3 . .
C29 C30 C25 121.39(19) . .
C29 C30 H30 119.3 . .
C44 C43 P2 121.55(16) . .
C48 C43 P2 119.58(19) . .
C48 C43 C44 118.9(2) . .
O1 C37 C38 115.72(15) . .
C42 C37 O1 122.03(17) . .
C42 C37 C38 122.24(17) . .
C12 C11 H11 119.8 . .
C10 C11 H11 119.8 . .
C10 C11 C12 120.5(2) . .
N1 C5 C6 113.33(17) . .
N1 C5 C4 121.99(18) . .
C4 C5 C6 124.56(17) . .
C3 C4 C5 117.55(19) . .
C15 C4 C5 123.54(19) . .
C15 C4 C3 118.76(19) . .
C26 C27 H27 120.3 . .
C26 C27 C28 119.43(19) . .
C28 C27 H27 120.3 . .
C37 C42 H42 120.6 . .
C37 C42 C41 118.81(19) . .
C41 C42 H42 120.6 . .
C3 C2 H2 120.2 . .
C1 C2 H2 120.2 . .
C1 C2 C3 119.60(19) . .
C30 C29 H29 120.1 . .
C28 C29 C30 119.7(2) . .
C28 C29 H29 120.1 . .
C11 C12 C7 119.3(2) . .
C13 C12 C7 118.33(19) . .
C13 C12 C11 122.3(2) . .
C40 C41 C42 120.47(19) . .
C40 C41 H41 119.8 . .
C42 C41 H41 119.8 . .
C49 C50 H50 119.6 . .
C51 C50 C49 120.7(2) . .
C51 C50 H50 119.6 . .
C38 C39 H39 119.6 . .
C40 C39 C38 120.7(2) . .
C40 C39 H39 119.6 . .
C2 C3 C4 118.2(2) . .
C2 C3 C18 122.5(2) . .
C18 C3 C4 119.3(2) . .
C32 C31 P1 116.58(17) . .
C36 C31 P1 124.23(17) . .
C36 C31 C32 119.1(2) . .
C8 C9 H9 119.6 . .
C8 C9 C10 120.8(2) . .
C10 C9 H9 119.6 . .
N2 C14 H14 118.7 . .
C13 C14 N2 122.6(2) . .
C13 C14 H14 118.7 . .
C19 C20 H20 120.0 . .
C19 C20 C21 120.1(3) . .
C21 C20 H20 120.0 . .
C15 C16 H16 119.6 . .
C15 C16 C17 120.8(2) . .
C17 C16 H16 119.6 . .
C49 C54 H54 120.0 . .
C53 C54 C49 119.9(2) . .
C53 C54 H54 120.0 . .
C50 C51 H51 120.2 . .
C52 C51 C50 119.7(2) . .
C52 C51 H51 120.2 . .
N1 C1 H1 118.7 . .
C2 C1 N1 122.6(2) . .
C2 C1 H1 118.7 . .
C31 C36 H36 120.0 . .
C31 C36 C35 120.0(2) . .
C35 C36 H36 120.0 . .
C43 C44 H44 119.7 . .
C45 C44 C43 120.6(3) . .
C45 C44 H44 119.7 . .
C4 C15 H15 119.9 . .
C16 C15 C4 120.1(2) . .
C16 C15 H15 119.9 . .
C11 C10 C9 120.5(2) . .
C11 C10 H10 119.7 . .
C9 C10 H10 119.7 . .
C32 C33 H33 119.8 . .
C34 C33 C32 120.4(3) . .
C34 C33 H33 119.8 . .
C27 C28 H28 119.8 . .
C29 C28 C27 120.44(19) . .
C29 C28 H28 119.8 . .
C12 C13 H13 120.1 . .
C14 C13 C12 119.87(19) . .
C14 C13 H13 120.1 . .
C36 C35 H35 119.9 . .
C34 C35 C36 120.2(3) . .
C34 C35 H35 119.9 . .
C19 C24 H24 120.5 . .
C19 C24 C23 119.0(4) . .
C23 C24 H24 120.5 . .
C16 C17 H17 119.7 . .
C18 C17 C16 120.6(2) . .
C18 C17 H17 119.7 . .
C33 C34 C35 120.2(2) . .
C33 C34 H34 119.9 . .
C35 C34 H34 119.9 . .
C43 C48 H48 120.1 . .
C43 C48 C47 119.9(3) . .
C47 C48 H48 120.1 . .
C44 C45 H45 120.0 . .
C46 C45 C44 120.0(3) . .
C46 C45 H45 120.0 . .
C3 C18 H18 119.8 . .
C17 C18 C3 120.3(2) . .
C17 C18 H18 119.8 . .
C20 C21 H21 119.8 . .
C22 C21 C20 120.4(3) . .
C22 C21 H21 119.8 . .
C54 C53 H53 119.8 . .
C52 C53 C54 120.4(2) . .
C52 C53 H53 119.8 . .
C51 C52 C53 120.2(2) . .
C51 C52 H52 119.9 . .
C53 C52 H52 119.9 . .
C48 C47 H47 119.7 . .
C46 C47 C48 120.6(3) . .
C46 C47 H47 119.7 . .
C21 C22 H22 119.8 . .
C21 C22 C23 120.3(3) . .
C23 C22 H22 119.8 . .
C45 C46 H46 120.0 . .
C47 C46 C45 120.1(2) . .
C47 C46 H46 120.0 . .
C24 C23 H23 119.7 . .
C22 C23 C24 120.6(4) . .
C22 C23 H23 119.7 . .
C55 O2 C57 113.9(5) . .
H58A C58 H58B 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C57 C58 H58A 109.5 . .
C57 C58 H58B 109.8 . .
C57 C58 H58C 109.1 . .
O2 C57 C58 112.7(6) . .
O2 C57 H57A 108.4 . .
O2 C57 H57B 108.5 . .
C58 C57 H57A 109.1 . .
C58 C57 H57B 108.7 . .
H57A C57 H57B 109.5 . .
O2 C55 H55A 108.7 . .
O2 C55 H55B 109.0 . .
O2 C55 C56 113.1(7) . .
H55A C55 H55B 109.5 . .
C56 C55 H55A 108.1 . .
C56 C55 H55B 108.4 . .
C55 C56 H56A 109.3 . .
C55 C56 H56B 109.1 . .
C55 C56 H56C 110.1 . .
H56A C56 H56B 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 P2 2.2480(5) .
Cu1 P1 2.2718(5) .
Cu1 N1 2.1434(16) .
Cu1 N2 2.0495(17) .
P2 C38 1.8221(19) .
P2 C49 1.8236(19) .
P2 C43 1.829(2) .
P1 C25 1.8315(19) .
P1 C19 1.828(2) .
P1 C31 1.817(2) .
P3 F3 1.5911(17) .
P3 F1 1.5842(15) .
P3 F6 1.6020(16) .
P3 F5 1.5890(18) .
P3 F4 1.5887(16) .
P3 F2 1.5947(17) .
O1 C26 1.397(2) .
O1 C37 1.390(2) .
N1 C5 1.326(3) .
N1 C1 1.365(3) .
C38 C37 1.399(3) .
C38 C39 1.397(3) .
N2 C6 1.327(2) .
N2 C14 1.365(3) .
C8 H8 0.9500 .
C8 C7 1.425(3) .
C8 C9 1.362(3) .
C6 C7 1.430(3) .
C6 C5 1.499(3) .
C25 C26 1.401(3) .
C25 C30 1.397(3) .
C32 H32 0.9500 .
C32 C31 1.400(3) .
C32 C33 1.380(3) .
C49 C50 1.396(3) .
C49 C54 1.394(3) .
C26 C27 1.382(3) .
C40 H40 0.9500 .
C40 C41 1.375(4) .
C40 C39 1.390(3) .
C19 C20 1.391(4) .
C19 C24 1.393(4) .
C7 C12 1.423(3) .
C30 H30 0.9500 .
C30 C29 1.388(3) .
C43 C44 1.392(3) .
C43 C48 1.382(3) .
C37 C42 1.381(3) .
C11 H11 0.9500 .
C11 C12 1.417(3) .
C11 C10 1.355(4) .
C5 C4 1.425(3) .
C4 C3 1.421(3) .
C4 C15 1.418(3) .
C27 H27 0.9500 .
C27 C28 1.389(3) .
C42 H42 0.9500 .
C42 C41 1.390(3) .
C2 H2 0.9500 .
C2 C3 1.410(3) .
C2 C1 1.357(3) .
C29 H29 0.9500 .
C29 C28 1.376(3) .
C12 C13 1.411(3) .
C41 H41 0.9500 .
C50 H50 0.9500 .
C50 C51 1.384(3) .
C39 H39 0.9500 .
C3 C18 1.414(3) .
C31 C36 1.389(3) .
C9 H9 0.9500 .
C9 C10 1.413(4) .
C14 H14 0.9500 .
C14 C13 1.358(3) .
C20 H20 0.9500 .
C20 C21 1.395(3) .
C16 H16 0.9500 .
C16 C15 1.366(3) .
C16 C17 1.402(4) .
C54 H54 0.9500 .
C54 C53 1.386(3) .
C51 H51 0.9500 .
C51 C52 1.381(4) .
C1 H1 0.9500 .
C36 H36 0.9500 .
C36 C35 1.390(4) .
C44 H44 0.9500 .
C44 C45 1.391(3) .
C15 H15 0.9500 .
C10 H10 0.9500 .
C33 H33 0.9500 .
C33 C34 1.376(5) .
C28 H28 0.9500 .
C13 H13 0.9500 .
C35 H35 0.9500 .
C35 C34 1.378(5) .
C24 H24 0.9500 .
C24 C23 1.404(4) .
C17 H17 0.9500 .
C17 C18 1.360(4) .
C34 H34 0.9500 .
C48 H48 0.9500 .
C48 C47 1.397(4) .
C45 H45 0.9500 .
C45 C46 1.370(5) .
C18 H18 0.9500 .
C21 H21 0.9500 .
C21 C22 1.359(6) .
C53 H53 0.9500 .
C53 C52 1.382(4) .
C52 H52 0.9500 .
C47 H47 0.9500 .
C47 C46 1.368(6) .
C22 H22 0.9500 .
C22 C23 1.375(7) .
C46 H46 0.9500 .
C23 H23 0.9500 .
O2 C57 1.412(8) .
O2 C55 1.381(8) .
C58 H58A 0.9600 .
C58 H58B 0.9600 .
C58 H58C 0.9600 .
C58 C57 1.436(9) .
C57 H57A 0.9700 .
C57 H57B 0.9701 .
C55 H55A 0.9700 .
C55 H55B 0.9700 .
C55 C56 1.512(9) .
C56 H56A 0.9600 .
C56 H56B 0.9601 .
C56 H56C 0.9601 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Cu1 P2 C38 C37 -50.71(14) . . . .
Cu1 P2 C38 C39 124.84(15) . . . .
Cu1 P2 C49 C50 -42.2(2) . . . .
Cu1 P2 C49 C54 134.9(2) . . . .
Cu1 P2 C43 C44 149.27(15) . . . .
Cu1 P2 C43 C48 -30.0(2) . . . .
Cu1 P1 C25 C26 -40.57(17) . . . .
Cu1 P1 C25 C30 133.21(16) . . . .
Cu1 P1 C19 C20 -22.08(19) . . . .
Cu1 P1 C19 C24 157.27(19) . . . .
Cu1 P1 C31 C32 -44.23(17) . . . .
Cu1 P1 C31 C36 139.46(16) . . . .
Cu1 N1 C5 C6 33.1(2) . . . .
Cu1 N1 C5 C4 -143.19(16) . . . .
Cu1 N1 C1 C2 144.3(2) . . . .
Cu1 N2 C6 C7 -152.21(15) . . . .
Cu1 N2 C6 C5 22.1(2) . . . .
Cu1 N2 C14 C13 154.98(19) . . . .
P2 C38 C37 O1 -5.2(2) . . . .
P2 C38 C37 C42 176.22(14) . . . .
P2 C38 C39 C40 -174.71(15) . . . .
P2 C49 C50 C51 179.9(2) . . . .
P2 C49 C54 C53 -177.9(3) . . . .
P2 C43 C44 C45 -178.51(19) . . . .
P2 C43 C48 C47 177.3(2) . . . .
P1 C25 C26 O1 -0.8(2) . . . .
P1 C25 C26 C27 172.84(16) . . . .
P1 C25 C30 C29 -173.07(18) . . . .
P1 C19 C20 C21 178.49(18) . . . .
P1 C19 C24 C23 179.9(2) . . . .
P1 C31 C36 C35 177.32(19) . . . .
O1 C26 C27 C28 174.7(2) . . . .
O1 C37 C42 C41 -179.80(17) . . . .
N1 C5 C4 C3 -7.4(3) . . . .
N1 C5 C4 C15 168.11(19) . . . .
C38 P2 C49 C50 76.46(19) . . . .
C38 P2 C49 C54 -106.5(2) . . . .
C38 P2 C43 C44 31.01(19) . . . .
C38 P2 C43 C48 -148.31(18) . . . .
C38 C37 C42 C41 -1.3(3) . . . .
N2 C6 C7 C8 169.37(19) . . . .
N2 C6 C7 C12 -6.5(3) . . . .
N2 C6 C5 N1 -38.5(2) . . . .
N2 C6 C5 C4 137.7(2) . . . .
N2 C14 C13 C12 -3.0(4) . . . .
C8 C7 C12 C11 5.0(3) . . . .
C8 C7 C12 C13 -173.8(2) . . . .
C8 C9 C10 C11 1.8(4) . . . .
C6 N2 C14 C13 -1.0(3) . . . .
C6 C7 C12 C11 -178.9(2) . . . .
C6 C7 C12 C13 2.3(3) . . . .
C6 C5 C4 C3 176.77(18) . . . .
C6 C5 C4 C15 -7.7(3) . . . .
C25 P1 C19 C20 96.44(17) . . . .
C25 P1 C19 C24 -84.2(2) . . . .
C25 P1 C31 C32 -167.31(15) . . . .
C25 P1 C31 C36 16.4(2) . . . .
C25 C26 C27 C28 0.8(3) . . . .
C25 C30 C29 C28 -0.1(4) . . . .
C32 C31 C36 C35 1.1(3) . . . .
C32 C33 C34 C35 1.1(4) . . . .
C49 P2 C38 C37 -176.96(14) . . . .
C49 P2 C38 C39 -1.40(18) . . . .
C49 P2 C43 C44 -76.62(19) . . . .
C49 P2 C43 C48 104.06(19) . . . .
C49 C50 C51 C52 -1.9(4) . . . .
C49 C54 C53 C52 -1.8(6) . . . .
C26 O1 C37 C38 145.56(16) . . . .
C26 O1 C37 C42 -35.8(2) . . . .
C26 C25 C30 C29 0.9(3) . . . .
C26 C27 C28 C29 -0.1(4) . . . .
C19 P1 C25 C26 -164.37(16) . . . .
C19 P1 C25 C30 9.4(2) . . . .
C19 P1 C31 C32 85.81(17) . . . .
C19 P1 C31 C36 -90.50(19) . . . .
C19 C20 C21 C22 1.3(4) . . . .
C19 C24 C23 C22 2.0(5) . . . .
C7 C8 C9 C10 0.7(4) . . . .
C7 C6 C5 N1 135.71(19) . . . .
C7 C6 C5 C4 -48.2(3) . . . .
C7 C12 C13 C14 2.2(3) . . . .
C30 C25 C26 O1 -174.92(17) . . . .
C30 C25 C26 C27 -1.2(3) . . . .
C30 C29 C28 C27 -0.3(4) . . . .
C43 P2 C38 C37 76.09(15) . . . .
C43 P2 C38 C39 -108.35(17) . . . .
C43 P2 C49 C50 -176.92(18) . . . .
C43 P2 C49 C54 0.2(2) . . . .
C43 C44 C45 C46 0.9(4) . . . .
C43 C48 C47 C46 1.6(5) . . . .
C37 O1 C26 C25 -76.5(2) . . . .
C37 O1 C26 C27 109.5(2) . . . .
C37 C38 C39 C40 0.8(3) . . . .
C37 C42 C41 C40 1.2(3) . . . .
C11 C12 C13 C14 -176.6(2) . . . .
C5 N1 C1 C2 -2.2(3) . . . .
C5 C6 C7 C8 -4.3(3) . . . .
C5 C6 C7 C12 179.78(18) . . . .
C5 C4 C3 C2 1.0(3) . . . .
C5 C4 C3 C18 179.1(2) . . . .
C5 C4 C15 C16 -179.1(2) . . . .
C4 C3 C18 C17 -0.6(4) . . . .
C2 C3 C18 C17 177.4(2) . . . .
C12 C11 C10 C9 -0.8(4) . . . .
C41 C40 C39 C38 -0.9(3) . . . .
C50 C49 C54 C53 -0.9(4) . . . .
C50 C51 C52 C53 -0.9(6) . . . .
C39 C38 C37 O1 178.90(15) . . . .
C39 C38 C37 C42 0.3(3) . . . .
C39 C40 C41 C42 -0.1(3) . . . .
C3 C4 C15 C16 -3.6(3) . . . .
C3 C2 C1 N1 -4.1(4) . . . .
C31 P1 C25 C26 89.43(17) . . . .
C31 P1 C25 C30 -96.78(18) . . . .
C31 P1 C19 C20 -154.35(17) . . . .
C31 P1 C19 C24 25.0(2) . . . .
C31 C32 C33 C34 -1.2(4) . . . .
C31 C36 C35 C34 -1.2(4) . . . .
C9 C8 C7 C6 -179.9(2) . . . .
C9 C8 C7 C12 -4.0(3) . . . .
C14 N2 C6 C7 5.9(3) . . . .
C14 N2 C6 C5 -179.80(19) . . . .
C20 C19 C24 C23 -0.7(4) . . . .
C20 C21 C22 C23 -0.1(5) . . . .
C16 C17 C18 C3 -1.8(4) . . . .
C54 C49 C50 C51 2.7(4) . . . .
C54 C53 C52 C51 2.7(7) . . . .
C1 N1 C5 C6 -175.66(19) . . . .
C1 N1 C5 C4 8.1(3) . . . .
C1 C2 C3 C4 4.5(3) . . . .
C1 C2 C3 C18 -173.6(2) . . . .
C36 C35 C34 C33 0.0(4) . . . .
C44 C43 C48 C47 -2.0(4) . . . .
C44 C45 C46 C47 -1.4(4) . . . .
C15 C4 C3 C2 -174.8(2) . . . .
C15 C4 C3 C18 3.3(3) . . . .
C15 C16 C17 C18 1.6(4) . . . .
C10 C11 C12 C7 -2.6(4) . . . .
C10 C11 C12 C13 176.1(2) . . . .
C33 C32 C31 P1 -176.43(17) . . . .
C33 C32 C31 C36 0.1(3) . . . .
C24 C19 C20 C21 -0.9(4) . . . .
C17 C16 C15 C4 1.2(4) . . . .
C48 C43 C44 C45 0.8(3) . . . .
C48 C47 C46 C45 0.2(5) . . . .
C21 C22 C23 C24 -1.5(5) . . . .
C57 O2 C55 C56 -178.2(6) . . . .
C55 O2 C57 C58 175.1(6) . . . .
