#------------------------------------------------------------------------------
#$Date: 2021-11-03 02:03:18 +0200 (Wed, 03 Nov 2021) $
#$Revision: 270220 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/86/7708684.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_7708684
loop_
_publ_author_name
'Meyer, Marco'
'Mardegan, Lorenzo'
'Tordera, Daniel'
'Prescimone, Alessandro'
'Sessolo, Michele'
'Bolink, Henk J.'
'Constable, Edwin C.'
'Housecroft, Catherine E.'
_publ_section_title
;
 A counterion study of a series of [Cu(PP)(NN)][A] compounds with
 bis(phosphane) and 6-methyl and 6,6'-dimethyl-substituted 2,2'-bipyridine
 ligands for light-emitting electrochemical cells
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT03239A
_journal_year                    2021
_chemical_formula_moiety         'C48 H40 Cu N2 O P2, C32 H12 B F24'
_chemical_formula_sum            'C80 H52 B Cu F24 N2 O P2'
_chemical_formula_weight         1649.52
_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   geom
_audit_creation_date             2020-02-21
_audit_creation_method
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-05-01 deposited with the CCDC.	2021-11-02 downloaded from the CCDC.
;
_cell_angle_alpha                89.276(3)
_cell_angle_beta                 76.079(3)
_cell_angle_gamma                85.590(3)
_cell_formula_units_Z            2
_cell_length_a                   13.4775(10)
_cell_length_b                   13.7430(11)
_cell_length_c                   20.8898(16)
_cell_measurement_reflns_used    3811
_cell_measurement_temperature    150
_cell_measurement_theta_max      69.013
_cell_measurement_theta_min      3.902
_cell_volume                     3744.4(5)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            34371
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.381
_diffrn_reflns_theta_min         2.179
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.768
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.6569
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0859 before and 0.0364 after correction.
The Ratio of minimum to maximum transmission is 0.8720.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_description       block
_exptl_crystal_F_000             1668
_exptl_crystal_recrystallization_method
'The material was recrystallised from a mixture of acetone and cyclohexane  by solvent layering'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.715
_refine_diff_density_min         -0.998
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1002
_refine_ls_number_reflns         13675
_refine_ls_number_restraints     112
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0633
_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)+(0.0805P)²+8.2490P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1633
_refine_ls_wR_factor_ref         0.1692
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12292
_reflns_number_total             13675
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03239a2.cif
_cod_data_source_block           mem066_150k_0m
_cod_database_code               7708684
_shelx_shelxl_version_number     2018/3
_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   0.816
_shelx_estimated_absorpt_t_min   0.719
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C75-F22 \\sim C75-F23 \\sim C75-F24 \\sim F22-F23 \\sim F22-F24 \\sim F23-F24
 with sigma of 0.04
 C80-C75 \\sim C80-F22 \\sim C80-F23 \\sim C80-F24
 with sigma of 0.02
 F16-F17 \\sim F16-F19 \\sim F17-F19
 with sigma of 0.04
 C71-F16 \\sim C71-C69 \\sim C71-F17 \\sim C71-F19
 with sigma of 0.02
 C61-F18 \\sim C61-F20 \\sim C61-F21 \\sim F18-F20 \\sim F18-F21 \\sim F20-F21
 with sigma of 0.04
 C63-C61 \\sim C63-F18 \\sim C63-F20 \\sim C63-F21
 with sigma of 0.02
 F25-F26 \\sim F25-F27 \\sim F26-F27
 with sigma of 0.04
 C80-C75 \\sim C80-F25 \\sim C80-F26 \\sim C80-F27
 with sigma of 0.02
 F28-F29 \\sim F28-F30 \\sim F29-F30
 with sigma of 0.04
 C71-C69 \\sim C71-F28 \\sim C71-F29 \\sim C71-F30
 with sigma of 0.02
 F31-F32 \\sim F31-F33 \\sim F32-F33
 with sigma of 0.04
 C63-C61 \\sim C63-F31 \\sim C63-F32 \\sim C63-F33
 with sigma of 0.02
 F1-C63 \\sim F2-C63
 with sigma of 0.02
 F0AA-F2 \\sim F1AA-F1 \\sim F0AA-F2 \\sim F1AA-F1
 with sigma of 0.02
 F3-C63 \\sim F1-C63 \\sim F2-C63
 with sigma of 0.02
 F1-F2 \\sim F1-F3 \\sim F2-F3
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(F22) = Uanis(F23) = Uanis(F24) = Uanis(F25) = Uanis(F26) = Uanis(F27)
Uanis(F16) = Uanis(F17) = Uanis(F19) = Uanis(F28) = Uanis(F29) = Uanis(F30)
Uanis(F18) = Uanis(F20) = Uanis(F21) = Uanis(F31) = Uanis(F32) = Uanis(F33)
Uanis(F18) = Uanis(F20) = Uanis(F21) = Uanis(F31) = Uanis(F32) = Uanis(F33) =
Uanis(F2) = Uanis(F1) = Uanis(F3)
4. Others
 Fixed Sof: F16(0.5) F17(0.5) F18(0.33333) F19(0.5) F20(0.33333) F21(0.33333)
 F22(0.5) F23(0.5) F24(0.5) F25(0.5) F26(0.5) F27(0.5) F28(0.5) F29(0.5)
 F30(0.5) F31(0.33333) F32(0.33333) F33(0.33333) F2(0.33333) F1(0.33333)
 F3(0.33333)
5.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C50(H50), C74(H74), C54(H54), C78(H78), C66(H66), C18(H18),
 C58(H58), C3(H3), C70(H70), C30(H30), C62(H62), C38(H38), C52(H52), C44(H44),
 C60(H60), C76(H76), C36(H36), C42(H42), C27(H27), C20(H20), C15(H15), C24(H24),
  C17(H17), C5(H5), C16(H16), C4(H4), C33(H33), C29(H29), C23(H23), C48(H48),
 C34(H34), C21(H21), C45(H45), C39(H39), C40(H40), C35(H35), C68(H68), C46(H46),
  C28(H28), C22(H22), C41(H41), C10(H10), C8(H8), C47(H47), C9(H9)
5.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C12(H12A,H12B,H12C)
;
_olex2_date_sample_data_collection 2020-02-20
_olex2_date_sample_submission    2020-01-24
_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 MEM066_150K
_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 -0.30917(3) 1.13969(3) 0.72608(2) 0.02036(12) Uani 1 1 d . . . . .
P1 P -0.27464(5) 1.12371(5) 0.61670(3) 0.02010(16) Uani 1 1 d . . . . .
P2 P -0.46708(5) 1.09163(5) 0.78362(3) 0.02050(16) Uani 1 1 d . . . . .
F0AA F -0.00047(16) 0.28270(15) 0.91475(12) 0.0451(5) Uani 1 1 d D . . . .
O1 O -0.40394(15) 0.96875(15) 0.65899(10) 0.0246(4) Uani 1 1 d . . . . .
F1AA F -0.08802(17) 0.39846(16) 0.97301(11) 0.0490(6) Uani 1 1 d D . . . .
F2AA F 0.1987(2) 0.94285(18) 0.63751(11) 0.0603(7) Uani 1 1 d . . . . .
F4 F 0.2001(2) 1.05723(16) 0.70427(11) 0.0521(6) Uani 1 1 d . . . . .
F5 F 0.05892(18) 0.8996(2) 0.97300(10) 0.0528(6) Uani 1 1 d . . . . .
F6 F 0.41794(19) 0.71557(19) 0.59452(13) 0.0584(7) Uani 1 1 d . . . . .
N1 N -0.21579(18) 1.08089(17) 0.78439(11) 0.0207(5) Uani 1 1 d . . . . .
F7 F -0.1333(2) 0.6186(2) 0.60125(12) 0.0642(8) Uani 1 1 d . . . . .
F8 F -0.2394(2) 0.7375(2) 0.63668(13) 0.0662(8) Uani 1 1 d . . . . .
N2 N -0.29272(19) 1.26550(17) 0.77645(12) 0.0237(5) Uani 1 1 d . . . . .
F9 F 0.0577(2) 1.0150(2) 0.68984(15) 0.0705(9) Uani 1 1 d . . . . .
F10 F 0.0354(2) 0.3215(2) 1.00488(14) 0.0725(9) Uani 1 1 d . . . . .
F11 F 0.2063(2) 0.8300(2) 0.95524(13) 0.0762(9) Uani 1 1 d . . . . .
F12 F 0.1870(3) 0.9802(2) 0.93295(13) 0.0965(13) Uani 1 1 d . . . . .
F13 F 0.4641(2) 0.5951(2) 0.53025(13) 0.0760(9) Uani 1 1 d . . . . .
F14 F -0.2843(3) 0.5943(3) 0.65650(16) 0.0909(12) Uani 1 1 d . . . . .
C13 C -0.1930(2) 1.0194(2) 0.57596(14) 0.0222(6) Uani 1 1 d . . . . .
C37 C -0.4605(2) 1.1020(2) 0.86968(14) 0.0253(6) Uani 1 1 d . . . . .
F15 F 0.4941(2) 0.5941(3) 0.62790(19) 0.0881(11) Uani 1 1 d . . . . .
C73 C 0.1146(2) 0.5558(2) 0.83180(14) 0.0243(6) Uani 1 1 d . . . . .
C2 C -0.1822(2) 0.9865(2) 0.78756(14) 0.0235(6) Uani 1 1 d . . . . .
C26 C -0.4537(2) 1.0347(2) 0.62420(14) 0.0260(6) Uani 1 1 d . . . . .
C32 C -0.4627(2) 0.9198(2) 0.71197(15) 0.0245(6) Uani 1 1 d . . . . .
C43 C -0.5892(2) 1.1591(2) 0.78326(15) 0.0255(6) Uani 1 1 d . . . . .
C6 C -0.1967(2) 1.1458(2) 0.82741(14) 0.0239(6) Uani 1 1 d . . . . .
C59 C -0.1727(2) 0.6504(2) 0.71623(16) 0.0266(6) Uani 1 1 d . . . . .
C51 C 0.1427(2) 0.9082(2) 0.75085(15) 0.0254(6) Uani 1 1 d . . . . .
F16 F 0.1347(5) 0.3858(5) 0.5418(3) 0.0674(7) Uani 0.5 1 d D . P A 1
C14 C -0.1001(2) 0.9972(2) 0.59248(15) 0.0271(6) Uani 1 1 d . . . . .
H14 H -0.080767 1.036106 0.624053 0.032 Uiso 1 1 calc R . . . .
C50 C 0.1225(2) 0.8127(2) 0.73977(14) 0.0240(6) Uani 1 1 d . . . . .
H50 H 0.114354 0.795499 0.697533 0.029 Uiso 1 1 calc R . . . .
C65 C 0.1633(2) 0.5842(2) 0.70607(14) 0.0237(6) Uani 1 1 d . . . . .
C25 C -0.3966(2) 1.1115(2) 0.59532(14) 0.0249(6) Uani 1 1 d . . . . .
C11 C -0.3371(2) 1.3555(2) 0.77231(17) 0.0316(7) Uani 1 1 d . . . . .
C19 C -0.2164(2) 1.2242(2) 0.56672(15) 0.0244(6) Uani 1 1 d . . . . .
C53 C 0.1419(2) 0.8684(2) 0.86189(15) 0.0264(6) Uani 1 1 d . . . . .
C31 C -0.4963(2) 0.9653(2) 0.77340(15) 0.0237(6) Uani 1 1 d . . . . .
C74 C 0.2129(2) 0.5547(2) 0.84351(15) 0.0263(6) Uani 1 1 d . . . . .
H74 H 0.259703 0.597568 0.818913 0.032 Uiso 1 1 calc R . . . .
C54 C 0.1224(2) 0.7732(2) 0.85057(15) 0.0248(6) Uani 1 1 d . . . . .
H54 H 0.114625 0.728137 0.885963 0.030 Uiso 1 1 calc R . . . .
C78 C 0.0498(2) 0.4903(2) 0.86840(15) 0.0247(6) Uani 1 1 d . . . . .
H78 H -0.017198 0.487611 0.861647 0.030 Uiso 1 1 calc R . . . .
C77 C 0.0808(2) 0.4284(2) 0.91497(15) 0.0252(6) Uani 1 1 d . . . . .
C66 C 0.2581(2) 0.6198(2) 0.67691(15) 0.0259(6) Uani 1 1 d . . . . .
H66 H 0.277808 0.675878 0.695414 0.031 Uiso 1 1 calc R . . . .
C18 C -0.2196(2) 0.9627(2) 0.52911(17) 0.0315(7) Uani 1 1 d . . . . .
H18 H -0.282972 0.977377 0.517384 0.038 Uiso 1 1 calc R . . . .
C56 C 0.1493(3) 0.9811(2) 0.69646(17) 0.0335(7) Uani 1 1 d . . . . .
C58 C -0.0687(2) 0.6350(2) 0.71584(16) 0.0258(6) Uani 1 1 d . . . . .
H58 H -0.020262 0.621789 0.675081 0.031 Uiso 1 1 calc R . . . .
C57 C -0.0340(2) 0.6384(2) 0.77358(15) 0.0242(6) Uani 1 1 d . . . . .
C1 C -0.2107(3) 0.9152(2) 0.74299(16) 0.0300(7) Uani 1 1 d . . . . .
H1A H -0.267902 0.879714 0.767857 0.045 Uiso 1 1 calc GR . . . .
H1B H -0.151739 0.868950 0.725310 0.045 Uiso 1 1 calc GR . . . .
H1C H -0.231378 0.950256 0.706549 0.045 Uiso 1 1 calc GR . . . .
C3 C -0.1256(2) 0.9550(2) 0.83280(16) 0.0312(7) Uani 1 1 d . . . . .
H3 H -0.101210 0.888394 0.833768 0.037 Uiso 1 1 calc R . . . .
C70 C 0.1401(2) 0.5001(2) 0.67707(16) 0.0271(6) Uani 1 1 d . . . . .
H70 H 0.077355 0.472227 0.696006 0.033 Uiso 1 1 calc R . . . .
C30 C -0.4415(2) 1.1789(3) 0.55822(16) 0.0324(7) Uani 1 1 d . . . . .
H30 H -0.404625 1.231916 0.538040 0.039 Uiso 1 1 calc R . . . .
C62 C -0.1092(2) 0.6607(2) 0.83180(16) 0.0270(6) Uani 1 1 d . . . . .
H62 H -0.088772 0.665218 0.872072 0.032 Uiso 1 1 calc R . . . .
C38 C -0.4107(2) 1.0296(3) 0.89999(16) 0.0321(7) Uani 1 1 d . . . . .
H38 H -0.391290 0.967441 0.879485 0.039 Uiso 1 1 calc R . . . .
C52 C 0.1537(2) 0.9373(2) 0.81229(15) 0.0266(6) Uani 1 1 d . . . . .
H52 H 0.168745 1.001925 0.819816 0.032 Uiso 1 1 calc R . . . .
C44 C -0.6763(2) 1.1497(2) 0.83419(18) 0.0332(7) Uani 1 1 d . . . . .
H44 H -0.672850 1.106565 0.869642 0.040 Uiso 1 1 calc R . . . .
C60 C -0.2456(2) 0.6709(2) 0.77453(17) 0.0293(7) Uani 1 1 d . . . . .
H60 H -0.316275 0.680864 0.774860 0.035 Uiso 1 1 calc R . . . .
C7 C -0.2411(2) 1.2470(2) 0.82399(16) 0.0273(6) Uani 1 1 d . . . . .
C76 C 0.1778(3) 0.4294(2) 0.92605(15) 0.0281(6) Uani 1 1 d . . . . .
H76 H 0.198314 0.387351 0.957752 0.034 Uiso 1 1 calc R . . . .
C79 C 0.0079(3) 0.3586(2) 0.95208(16) 0.0324(7) Uani 1 1 d . . . . .
C49 C 0.1138(2) 0.7412(2) 0.78896(14) 0.0226(6) Uani 1 1 d . . . . .
C75 C 0.2452(2) 0.4938(2) 0.88941(16) 0.0281(6) Uani 1 1 d D . . . .
C36 C -0.5517(2) 0.9110(2) 0.82512(16) 0.0295(7) Uani 1 1 d . . . . .
H36 H -0.576900 0.940435 0.867400 0.035 Uiso 1 1 calc R . . . .
C42 C -0.4882(3) 1.1931(3) 0.90038(16) 0.0334(7) Uani 1 1 d . . . . .
H42 H -0.521771 1.243358 0.879893 0.040 Uiso 1 1 calc R . . . .
C69 C 0.2059(3) 0.4558(2) 0.62135(17) 0.0314(7) Uani 1 1 d D . . . .
C61 C -0.2130(2) 0.6765(2) 0.83252(16) 0.0305(7) Uani 1 1 d D . . . .
C27 C -0.5518(3) 1.0242(3) 0.61694(16) 0.0338(7) Uani 1 1 d . . . . .
H27 H -0.588887 0.970997 0.636665 0.041 Uiso 1 1 calc R . . . .
C20 C -0.1776(3) 1.2962(2) 0.59804(17) 0.0328(7) Uani 1 1 d . . . . .
H20 H -0.185920 1.294501 0.644497 0.039 Uiso 1 1 calc R . . . .
C15 C -0.0353(3) 0.9183(3) 0.56312(17) 0.0334(7) Uani 1 1 d . . . . .
H15 H 0.027961 0.903159 0.574818 0.040 Uiso 1 1 calc R . . . .
C24 C -0.2024(2) 1.2274(3) 0.49807(16) 0.0305(7) Uani 1 1 d . . . . .
H24 H -0.227432 1.178251 0.475837 0.037 Uiso 1 1 calc R . . . .
C67 C 0.3246(2) 0.5756(2) 0.62152(16) 0.0293(7) Uani 1 1 d . . . . .
C55 C 0.1488(3) 0.8959(3) 0.92979(16) 0.0343(7) Uani 1 1 d . . . . .
C17 C -0.1540(3) 0.8845(3) 0.49932(18) 0.0382(8) Uani 1 1 d . . . . .
H17 H -0.172061 0.846617 0.466710 0.046 Uiso 1 1 calc R . . . .
C5 C -0.1413(3) 1.1179(3) 0.87376(16) 0.0329(7) Uani 1 1 d . . . . .
H5 H -0.128300 1.164499 0.903357 0.039 Uiso 1 1 calc R . . . .
C16 C -0.0628(3) 0.8618(2) 0.51695(18) 0.0353(7) Uani 1 1 d . . . . .
H16 H -0.018866 0.807310 0.497322 0.042 Uiso 1 1 calc R . . . .
C64 C -0.2069(3) 0.6485(3) 0.65291(19) 0.0358(7) Uani 1 1 d . . . . .
C4 C -0.1055(3) 1.0213(3) 0.87599(17) 0.0364(8) Uani 1 1 d . . . . .
H4 H -0.067326 1.000753 0.907136 0.044 Uiso 1 1 calc R . . . .
C33 C -0.4805(3) 0.8235(2) 0.70207(17) 0.0319(7) Uani 1 1 d . . . . .
H33 H -0.456089 0.793808 0.659807 0.038 Uiso 1 1 calc R . . . .
C29 C -0.5402(3) 1.1691(3) 0.55055(18) 0.0417(9) Uani 1 1 d . . . . .
H29 H -0.570011 1.214924 0.524846 0.050 Uiso 1 1 calc R . . . .
C23 C -0.1520(3) 1.3024(3) 0.46283(18) 0.0406(9) Uani 1 1 d . . . . .
H23 H -0.143225 1.304908 0.416343 0.049 Uiso 1 1 calc R . . . .
C48 C -0.5958(3) 1.2207(3) 0.73139(17) 0.0365(8) Uani 1 1 d . . . . .
H48 H -0.537552 1.226579 0.695855 0.044 Uiso 1 1 calc R . . . .
C34 C -0.5343(3) 0.7713(2) 0.75438(19) 0.0367(8) Uani 1 1 d . . . . .
H34 H -0.546298 0.705226 0.748122 0.044 Uiso 1 1 calc R . . . .
C21 C -0.1268(3) 1.3707(3) 0.5616(2) 0.0435(9) Uani 1 1 d . . . . .
H21 H -0.100522 1.419546 0.583214 0.052 Uiso 1 1 calc R . . . .
C80 C 0.3481(3) 0.4987(3) 0.90073(18) 0.0383(8) Uani 1 1 d D . . . .
C45 C -0.7678(3) 1.2026(3) 0.8335(2) 0.0434(9) Uani 1 1 d . . . . .
H45 H -0.826805 1.195999 0.868329 0.052 Uiso 1 1 calc R . . . .
F17 F 0.0993(5) 0.3209(4) 0.6363(3) 0.0674(7) Uani 0.5 1 d D . P A 1
F18 F -0.3181(7) 0.7973(5) 0.8976(4) 0.0516(7) Uani 0.3333 1 d D . P B 1
B1 B 0.0880(3) 0.6295(2) 0.77474(16) 0.0229(6) Uani 1 1 d . . . . .
C39 C -0.3892(3) 1.0482(3) 0.96077(17) 0.0423(9) Uani 1 1 d . . . . .
H39 H -0.355528 0.998628 0.981683 0.051 Uiso 1 1 calc R . . . .
C40 C -0.4170(3) 1.1387(4) 0.99029(17) 0.0483(10) Uani 1 1 d . . . . .
H40 H -0.401605 1.151411 1.031308 0.058 Uiso 1 1 calc R . . . .
C35 C -0.5707(3) 0.8147(3) 0.81578(18) 0.0352(7) Uani 1 1 d . . . . .
H35 H -0.608529 0.778965 0.851434 0.042 Uiso 1 1 calc R . . . .
C68 C 0.2991(3) 0.4936(2) 0.59299(17) 0.0329(7) Uani 1 1 d . . . . .
H68 H 0.344171 0.463992 0.554996 0.039 Uiso 1 1 calc R . . . .
C46 C -0.7727(3) 1.2652(3) 0.7817(2) 0.0482(10) Uani 1 1 d . . . . .
H46 H -0.835046 1.302167 0.781153 0.058 Uiso 1 1 calc R . . . .
C12 C -0.3957(3) 1.3744(3) 0.7204(2) 0.0422(8) Uani 1 1 d . . . . .
H12A H -0.381884 1.319160 0.689466 0.063 Uiso 1 1 calc GR . . . .
H12B H -0.374299 1.434003 0.696517 0.063 Uiso 1 1 calc GR . . . .
H12C H -0.469222 1.382307 0.741198 0.063 Uiso 1 1 calc GR . . . .
C63 C -0.2897(2) 0.7023(2) 0.89460(17) 0.0367(8) Uani 1 1 d D . . . .
C28 C -0.5948(3) 1.0927(3) 0.58033(18) 0.0414(9) Uani 1 1 d . . . . .
H28 H -0.662524 1.087174 0.575625 0.050 Uiso 1 1 calc R . . . .
C71 C 0.1757(3) 0.3691(2) 0.59138(18) 0.0380(8) Uani 1 1 d D . . . .
C22 C -0.1144(3) 1.3739(3) 0.4944(2) 0.0452(9) Uani 1 1 d . . . . .
H22 H -0.079946 1.425099 0.469719 0.054 Uiso 1 1 calc R . . . .
C41 C -0.4666(3) 1.2104(3) 0.96072(18) 0.0449(9) Uani 1 1 d . . . . .
H41 H -0.486374 1.272183 0.981699 0.054 Uiso 1 1 calc R . . . .
C10 C -0.3307(3) 1.4292(3) 0.8159(2) 0.0462(9) Uani 1 1 d . . . . .
H10 H -0.362367 1.492548 0.812136 0.055 Uiso 1 1 calc R . . . .
C72 C 0.4250(3) 0.6179(3) 0.59342(19) 0.0434(9) Uani 1 1 d . . . . .
C8 C -0.2331(3) 1.3184(3) 0.8687(2) 0.0460(9) Uani 1 1 d . . . . .
H8 H -0.196692 1.303950 0.901750 0.055 Uiso 1 1 calc R . . . .
F19 F 0.2480(5) 0.2973(4) 0.5795(3) 0.0674(7) Uani 0.5 1 d D . P A 1
C47 C -0.6875(3) 1.2739(3) 0.7311(2) 0.0509(10) Uani 1 1 d . . . . .
H47 H -0.691334 1.316802 0.695623 0.061 Uiso 1 1 calc R . . . .
F20 F -0.2620(6) 0.6706(7) 0.9477(3) 0.0516(7) Uani 0.3333 1 d D . P B 1
F21 F -0.3799(5) 0.6543(6) 0.8956(4) 0.0516(7) Uani 0.3333 1 d D . P B 1
C9 C -0.2789(4) 1.4107(3) 0.8641(2) 0.0573(12) Uani 1 1 d . . . . .
H9 H -0.274483 1.460766 0.894000 0.069 Uiso 1 1 calc R . . . .
F22 F 0.3801(5) 0.4279(5) 0.9352(4) 0.0791(9) Uani 0.5 1 d D . P C 1
F23 F 0.4179(5) 0.5214(5) 0.8465(4) 0.0791(9) Uani 0.5 1 d D . P C 1
F24 F 0.3514(4) 0.5774(5) 0.9403(4) 0.0791(9) Uani 0.5 1 d D . P C 1
F25 F 0.4038(5) 0.5664(5) 0.8682(4) 0.0791(9) Uani 0.5 1 d D . P C 2
F26 F 0.3441(4) 0.5273(5) 0.9644(3) 0.0791(9) Uani 0.5 1 d D . P C 2
F27 F 0.3991(5) 0.4128(5) 0.8983(4) 0.0791(9) Uani 0.5 1 d D . P C 2
F28 F 0.1585(5) 0.2959(4) 0.6308(3) 0.0674(7) Uani 0.5 1 d D . P A 2
F29 F 0.2517(4) 0.3318(4) 0.5386(3) 0.0674(7) Uani 0.5 1 d D . P A 2
F30 F 0.0957(5) 0.3892(5) 0.5663(3) 0.0674(7) Uani 0.5 1 d D . P A 2
F31 F -0.2471(5) 0.7347(6) 0.9460(3) 0.0516(7) Uani 0.3333 1 d D . P B 2
F32 F -0.3496(6) 0.6349(5) 0.9224(4) 0.0516(7) Uani 0.3333 1 d D . P B 2
F33 F -0.3559(6) 0.7786(6) 0.8920(4) 0.0516(7) Uani 0.3333 1 d D . P B 2
F2 F -0.2866(6) 0.6372(5) 0.9418(4) 0.0516(7) Uani 0.3333 1 d D . P B 3
F1 F -0.2768(6) 0.7866(5) 0.9174(4) 0.0516(7) Uani 0.3333 1 d D . P B 3
F3 F -0.3871(5) 0.7022(6) 0.8886(3) 0.0516(7) Uani 0.3333 1 d D . P B 3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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
_geom_angle_publ_flag
P1 Cu1 P2 115.91(3) . . ?
N1 Cu1 P1 124.41(7) . . ?
N1 Cu1 P2 100.75(7) . . ?
N1 Cu1 N2 80.45(10) . . ?
N2 Cu1 P1 125.12(7) . . ?
N2 Cu1 P2 103.14(7) . . ?
C13 P1 Cu1 120.19(9) . . ?
C13 P1 C25 103.81(14) . . ?
C13 P1 C19 100.87(13) . . ?
C25 P1 Cu1 106.77(10) . . ?
C25 P1 C19 105.94(14) . . ?
C19 P1 Cu1 117.73(10) . . ?
C37 P2 Cu1 102.85(10) . . ?
C37 P2 C31 105.50(14) . . ?
C43 P2 Cu1 123.76(11) . . ?
C43 P2 C37 102.59(14) . . ?
C43 P2 C31 101.83(13) . . ?
C31 P2 Cu1 118.06(10) . . ?
C26 O1 C32 118.6(2) . . ?
C2 N1 Cu1 127.0(2) . . ?
C2 N1 C6 119.1(3) . . ?
C6 N1 Cu1 113.57(19) . . ?
C11 N2 Cu1 127.7(2) . . ?
C11 N2 C7 119.0(3) . . ?
C7 N2 Cu1 112.78(19) . . ?
C14 C13 P1 118.1(2) . . ?
C14 C13 C18 119.2(3) . . ?
C18 C13 P1 122.7(2) . . ?
C38 C37 P2 121.8(2) . . ?
C38 C37 C42 119.3(3) . . ?
C42 C37 P2 117.7(2) . . ?
C74 C73 B1 117.9(3) . . ?
C78 C73 C74 116.1(3) . . ?
C78 C73 B1 126.0(3) . . ?
N1 C2 C1 118.0(3) . . ?
N1 C2 C3 121.4(3) . . ?
C3 C2 C1 120.5(3) . . ?
O1 C26 C25 115.2(3) . . ?
C27 C26 O1 122.6(3) . . ?
C27 C26 C25 122.1(3) . . ?
C31 C32 O1 120.2(3) . . ?
C33 C32 O1 117.8(3) . . ?
C33 C32 C31 121.9(3) . . ?
C44 C43 P2 121.4(2) . . ?
C48 C43 P2 119.5(2) . . ?
C48 C43 C44 119.1(3) . . ?
N1 C6 C7 116.4(3) . . ?
N1 C6 C5 121.8(3) . . ?
C5 C6 C7 121.9(3) . . ?
C58 C59 C64 120.5(3) . . ?
C60 C59 C58 120.8(3) . . ?
C60 C59 C64 118.7(3) . . ?
C50 C51 C56 119.3(3) . . ?
C50 C51 C52 121.0(3) . . ?
C52 C51 C56 119.7(3) . . ?
C13 C14 C15 120.3(3) . . ?
C51 C50 C49 122.2(3) . . ?
C66 C65 C70 115.9(3) . . ?
C66 C65 B1 122.9(3) . . ?
C70 C65 B1 120.8(3) . . ?
C26 C25 P1 117.1(2) . . ?
C30 C25 P1 124.6(3) . . ?
C30 C25 C26 117.9(3) . . ?
N2 C11 C12 118.4(3) . . ?
N2 C11 C10 121.1(3) . . ?
C10 C11 C12 120.5(3) . . ?
C20 C19 P1 118.1(2) . . ?
C20 C19 C24 119.1(3) . . ?
C24 C19 P1 122.7(2) . . ?
C54 C53 C55 118.4(3) . . ?
C52 C53 C54 121.3(3) . . ?
C52 C53 C55 120.2(3) . . ?
C32 C31 P2 119.7(2) . . ?
C32 C31 C36 117.4(3) . . ?
C36 C31 P2 122.9(2) . . ?
C75 C74 C73 123.1(3) . . ?
C53 C54 C49 122.4(3) . . ?
C73 C78 C77 121.6(3) . . ?
C78 C77 C79 119.1(3) . . ?
C76 C77 C78 121.2(3) . . ?
C76 C77 C79 119.8(3) . . ?
C67 C66 C65 122.1(3) . . ?
C13 C18 C17 120.2(3) . . ?
F2AA C56 C51 112.3(3) . . ?
F4 C56 F2AA 105.1(3) . . ?
F4 C56 C51 113.4(3) . . ?
F9 C56 F2AA 105.9(3) . . ?
F9 C56 F4 107.4(3) . . ?
F9 C56 C51 112.2(3) . . ?
C57 C58 C59 122.0(3) . . ?
C58 C57 C62 116.1(3) . . ?
C58 C57 B1 123.6(3) . . ?
C62 C57 B1 120.0(3) . . ?
C4 C3 C2 119.3(3) . . ?
C69 C70 C65 122.3(3) . . ?
C29 C30 C25 120.5(3) . . ?
C61 C62 C57 122.2(3) . . ?
C37 C38 C39 119.9(3) . . ?
C53 C52 C51 117.5(3) . . ?
C45 C44 C43 120.5(3) . . ?
C59 C60 C61 118.4(3) . . ?
N2 C7 C6 116.4(3) . . ?
N2 C7 C8 121.8(3) . . ?
C8 C7 C6 121.7(3) . . ?
C77 C76 C75 118.5(3) . . ?
F0AA C79 C77 112.2(3) . . ?
F1AA C79 F0AA 104.5(3) . . ?
F1AA C79 C77 113.3(3) . . ?
F10 C79 F0AA 106.5(3) . . ?
F10 C79 F1AA 106.6(3) . . ?
F10 C79 C77 113.1(3) . . ?
C50 C49 B1 121.0(3) . . ?
C54 C49 C50 115.5(3) . . ?
C54 C49 B1 123.3(3) . . ?
C74 C75 C76 119.5(3) . . ?
C74 C75 C80 120.2(3) . . ?
C76 C75 C80 120.2(3) . . ?
C35 C36 C31 121.2(3) . . ?
C41 C42 C37 120.1(4) . . ?
C70 C69 C71 120.0(3) . . ?
C68 C69 C70 120.4(3) . . ?
C68 C69 C71 119.6(3) . . ?
C62 C61 C63 120.6(3) . . ?
C60 C61 C62 120.5(3) . . ?
C60 C61 C63 118.9(3) . . ?
C28 C27 C26 118.7(3) . . ?
C21 C20 C19 120.3(3) . . ?
C16 C15 C14 120.1(3) . . ?
C23 C24 C19 119.6(3) . . ?
C66 C67 C72 118.9(3) . . ?
C68 C67 C66 120.9(3) . . ?
C68 C67 C72 120.2(3) . . ?
F5 C55 F11 103.6(3) . . ?
F5 C55 C53 112.6(3) . . ?
F11 C55 C53 112.5(3) . . ?
F12 C55 F5 106.9(3) . . ?
F12 C55 F11 106.5(3) . . ?
F12 C55 C53 114.0(3) . . ?
C16 C17 C18 120.2(3) . . ?
C4 C5 C6 118.8(3) . . ?
C17 C16 C15 120.0(3) . . ?
F7 C64 F8 104.7(3) . . ?
F7 C64 C59 113.9(3) . . ?
F8 C64 C59 111.4(3) . . ?
F14 C64 F7 107.9(3) . . ?
F14 C64 F8 105.5(3) . . ?
F14 C64 C59 112.8(3) . . ?
C3 C4 C5 119.6(3) . . ?
C34 C33 C32 119.3(3) . . ?
C28 C29 C30 120.1(3) . . ?
C22 C23 C24 120.8(3) . . ?
C43 C48 C47 120.1(4) . . ?
C33 C34 C35 120.3(3) . . ?
C22 C21 C20 120.4(4) . . ?
F22 C80 C75 116.7(4) . . ?
F22 C80 F23 114.0(5) . . ?
F22 C80 F24 99.9(5) . . ?
F23 C80 C75 113.2(4) . . ?
F23 C80 F24 99.8(5) . . ?
F24 C80 C75 111.1(4) . . ?
F25 C80 C75 116.5(4) . . ?
F25 C80 F26 99.5(5) . . ?
F26 C80 C75 111.7(4) . . ?
F27 C80 C75 113.1(4) . . ?
F27 C80 F25 113.0(5) . . ?
F27 C80 F26 100.9(5) . . ?
C46 C45 C44 119.7(4) . . ?
C73 B1 C65 103.6(2) . . ?
C73 B1 C57 113.6(2) . . ?
C73 B1 C49 109.8(2) . . ?
C65 B1 C57 113.2(2) . . ?
C65 B1 C49 111.8(2) . . ?
C57 B1 C49 105.0(2) . . ?
C40 C39 C38 120.0(4) . . ?
C41 C40 C39 120.4(3) . . ?
C34 C35 C36 119.8(3) . . ?
C67 C68 C69 118.3(3) . . ?
C47 C46 C45 120.0(3) . . ?
F18 C63 C61 111.2(4) . . ?
F18 C63 F21 105.8(5) . . ?
F20 C63 C61 113.8(4) . . ?
F20 C63 F18 112.6(6) . . ?
F20 C63 F21 104.1(5) . . ?
F21 C63 C61 108.7(4) . . ?
F31 C63 C61 114.1(4) . . ?
F32 C63 C61 117.7(4) . . ?
F32 C63 F31 104.2(5) . . ?
F32 C63 F33 102.9(5) . . ?
F33 C63 C61 116.1(4) . . ?
F33 C63 F31 99.4(5) . . ?
F2 C63 C61 112.4(4) . . ?
F2 C63 F3 102.9(5) . . ?
F1 C63 C61 112.0(4) . . ?
F1 C63 F2 107.3(5) . . ?
F1 C63 F3 108.8(5) . . ?
F3 C63 C61 113.0(4) . . ?
C29 C28 C27 120.7(3) . . ?
F16 C71 C69 116.0(4) . . ?
F16 C71 F17 102.6(5) . . ?
F16 C71 F19 112.3(5) . . ?
F17 C71 C69 112.2(3) . . ?
F19 C71 C69 113.2(3) . . ?
F19 C71 F17 98.8(4) . . ?
F28 C71 C69 114.1(4) . . ?
F28 C71 F29 103.8(4) . . ?
F28 C71 F30 109.0(5) . . ?
F29 C71 C69 112.4(4) . . ?
F30 C71 C69 112.5(4) . . ?
F30 C71 F29 104.2(4) . . ?
C21 C22 C23 119.8(3) . . ?
C40 C41 C42 120.3(4) . . ?
C9 C10 C11 120.1(3) . . ?
F6 C72 C67 113.0(3) . . ?
F13 C72 F6 104.1(3) . . ?
F13 C72 C67 113.2(3) . . ?
F15 C72 F6 103.4(3) . . ?
F15 C72 F13 109.7(4) . . ?
F15 C72 C67 112.7(3) . . ?
C9 C8 C7 118.8(4) . . ?
C46 C47 C48 120.6(4) . . ?
C10 C9 C8 119.2(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P1 2.2296(8) . ?
Cu1 P2 2.3185(8) . ?
Cu1 N1 2.068(2) . ?
Cu1 N2 2.089(2) . ?
P1 C13 1.824(3) . ?
P1 C25 1.824(3) . ?
P1 C19 1.830(3) . ?
P2 C37 1.829(3) . ?
P2 C43 1.828(3) . ?
P2 C31 1.836(3) . ?
F0AA C79 1.338(4) . ?
O1 C26 1.386(4) . ?
O1 C32 1.395(4) . ?
F1AA C79 1.337(4) . ?
F2AA C56 1.343(4) . ?
F4 C56 1.326(4) . ?
F5 C55 1.323(4) . ?
F6 C72 1.339(5) . ?
N1 C2 1.347(4) . ?
N1 C6 1.355(4) . ?
F7 C64 1.323(4) . ?
F8 C64 1.334(4) . ?
N2 C11 1.343(4) . ?
N2 C7 1.355(4) . ?
F9 C56 1.324(4) . ?
F10 C79 1.329(4) . ?
F11 C55 1.334(4) . ?
F12 C55 1.312(4) . ?
F13 C72 1.329(4) . ?
F14 C64 1.315(4) . ?
C13 C14 1.387(4) . ?
C13 C18 1.388(4) . ?
C37 C38 1.389(5) . ?
C37 C42 1.397(5) . ?
F15 C72 1.328(5) . ?
C73 C74 1.403(4) . ?
C73 C78 1.393(4) . ?
C73 B1 1.642(4) . ?
C2 C1 1.493(4) . ?
C2 C3 1.395(4) . ?
C26 C25 1.399(5) . ?
C26 C27 1.386(4) . ?
C32 C31 1.393(4) . ?
C32 C33 1.390(4) . ?
C43 C44 1.395(5) . ?
C43 C48 1.382(5) . ?
C6 C7 1.479(4) . ?
C6 C5 1.391(4) . ?
C59 C58 1.399(4) . ?
C59 C60 1.385(5) . ?
C59 C64 1.503(5) . ?
C51 C50 1.393(4) . ?
C51 C56 1.496(4) . ?
C51 C52 1.394(4) . ?
F16 C71 1.297(7) . ?
C14 C15 1.388(5) . ?
C50 C49 1.404(4) . ?
C65 C66 1.398(4) . ?
C65 C70 1.403(4) . ?
C65 B1 1.643(4) . ?
C25 C30 1.395(4) . ?
C11 C12 1.497(5) . ?
C11 C10 1.392(5) . ?
C19 C20 1.394(5) . ?
C19 C24 1.402(4) . ?
C53 C54 1.388(4) . ?
C53 C52 1.383(4) . ?
C53 C55 1.499(4) . ?
C31 C36 1.400(4) . ?
C74 C75 1.390(4) . ?
C54 C49 1.399(4) . ?
C78 C77 1.403(4) . ?
C77 C76 1.382(5) . ?
C77 C79 1.499(4) . ?
C66 C67 1.396(4) . ?
C18 C17 1.389(5) . ?
C58 C57 1.397(4) . ?
C57 C62 1.403(4) . ?
C57 B1 1.645(4) . ?
C3 C4 1.376(5) . ?
C70 C69 1.396(5) . ?
C30 C29 1.394(5) . ?
C62 C61 1.396(5) . ?
C38 C39 1.400(5) . ?
C44 C45 1.386(5) . ?
C60 C61 1.389(5) . ?
C7 C8 1.391(5) . ?
C76 C75 1.402(5) . ?
C49 B1 1.646(4) . ?
C75 C80 1.469(4) . ?
C36 C35 1.392(5) . ?
C42 C41 1.387(5) . ?
C69 C68 1.391(5) . ?
C69 C71 1.481(4) . ?
C61 C63 1.479(4) . ?
C27 C28 1.385(5) . ?
C20 C21 1.390(5) . ?
C15 C16 1.380(5) . ?
C24 C23 1.384(5) . ?
C67 C68 1.384(5) . ?
C67 C72 1.498(5) . ?
C17 C16 1.379(5) . ?
C5 C4 1.381(5) . ?
C33 C34 1.383(5) . ?
C29 C28 1.383(6) . ?
C23 C22 1.383(6) . ?
C48 C47 1.388(5) . ?
C34 C35 1.383(5) . ?
C21 C22 1.372(6) . ?
C80 F22 1.311(7) . ?
C80 F23 1.338(7) . ?
C80 F24 1.380(7) . ?
C80 F25 1.318(7) . ?
C80 F26 1.379(7) . ?
C80 F27 1.315(7) . ?
C45 C46 1.385(6) . ?
F17 C71 1.415(7) . ?
F18 C63 1.330(8) . ?
C39 C40 1.379(6) . ?
C40 C41 1.372(6) . ?
C46 C47 1.372(6) . ?
C63 F20 1.313(8) . ?
C63 F21 1.422(8) . ?
C63 F31 1.425(8) . ?
C63 F32 1.312(7) . ?
C63 F33 1.334(7) . ?
C63 F2 1.329(8) . ?
C63 F1 1.299(8) . ?
C63 F3 1.348(8) . ?
C71 F19 1.313(6) . ?
C71 F28 1.291(7) . ?
C71 F29 1.385(7) . ?
C71 F30 1.318(7) . ?
C10 C9 1.367(6) . ?
C8 C9 1.380(6) . ?
