#------------------------------------------------------------------------------
#$Date: 2023-08-04 01:50:51 +0300 (Fri, 04 Aug 2023) $
#$Revision: 285441 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/36/7713654.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_7713654
loop_
_publ_author_name
'Pellei, Maura'
'Del Gobbo, Jo''
'Caviglia, Miriam'
'Karade, Deepika V.'
'Gandin, Valentina'
'Marzano, Cristina'
'Noonikara Poyil, Anurag'
'Dias, Rasika'
'Santini, Carlo'
_publ_section_title
;
 Synthesis and cytotoxicity studies of Cu(I) and Ag(I) complexes based on
 sterically hindered β-diketonates with different degrees of fluorination
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02179C
_journal_year                    2023
_chemical_formula_moiety         'C55 H37 Cu F12 O2 P2'
_chemical_formula_sum            'C55 H37 Cu F12 O2 P2'
_chemical_formula_weight         1083.32
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2023-07-04
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-07-05 deposited with the CCDC.	2023-08-03 downloaded from the CCDC.
;
_cell_angle_alpha                102.5570(10)
_cell_angle_beta                 94.3400(10)
_cell_angle_gamma                97.1660(10)
_cell_formula_units_Z            4
_cell_length_a                   13.5755(6)
_cell_length_b                   19.2736(8)
_cell_length_c                   20.1001(9)
_cell_measurement_reflns_used    9859
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      29.60
_cell_measurement_theta_min      2.20
_cell_volume                     5064.5(4)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.00
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'PHOTON II 7 CPAD'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker Smart ApexII'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    '0.6 mm double-pinhole'
_diffrn_radiation_detector       'PHOTON II 7 CPAD'
_diffrn_radiation_monochromator  'curved graphite'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            56923
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.130
_diffrn_reflns_theta_min         1.520
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_type              'KFF MO-2KC-90'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.580
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0678 before and 0.0378 after correction.
The Ratio of minimum to maximum transmission is 0.9153.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             2200
_exptl_crystal_size_max          0.412
_exptl_crystal_size_mid          0.155
_exptl_crystal_size_min          0.152
_refine_diff_density_max         0.644
_refine_diff_density_min         -0.718
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1297
_refine_ls_number_reflns         27098
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0414
_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)+(0.0457P)²+1.5825P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0974
_refine_ls_wR_factor_ref         0.1061
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20581
_reflns_number_total             27098
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02179c2.cif
_cod_data_source_block           dia97_0m_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' 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 8170 2020-07-09 18:12:32Z antanas 
;
_cod_database_code               7713654
_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   0.917
_shelx_estimated_absorpt_t_min   0.796
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C7(H7), C9(H9), C13(H13), C15(H15), C17(H17), C21(H21),
 C22(H22), C23(H23), C24(H24), C25(H25), C27(H27), C28(H28), C29(H29), C30(H30),
  C31(H31), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C39(H39),
 C40(H40), C41(H41), C42(H42), C43(H43), C45(H45), C46(H46), C47(H47), C48(H48),
  C49(H49), C51(H51), C52(H52), C53(H53), C54(H54), C55(H55), C57(H57),
 C60(H60), C62(H62), C64(H64), C68(H68), C70(H70), C71(H71), C75(H75), C76(H76),
  C77(H77), C78(H78), C79(H79), C81(H81), C82(H82), C83(H83), C84(H84),
 C85(H85), C87(H87), C88(H88), C89(H89), C90(H90), C91(H91), C93(H93), C94(H94),
  C95(H95), C96(H96), C97(H97), C99(H99), C100(H100), C101(H101), C102(H102),
 C103(H103), C105(H105), C106(H106), C107(H107), C108(H108), C109(H109)
;
_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 0.75592(2) 0.17918(2) -0.49571(2) 0.01690(5) Uani 1 1 d . . . . .
P1 P 0.74094(3) 0.13347(3) -0.60830(2) 0.01704(9) Uani 1 1 d . . . . .
P2 P 0.78981(3) 0.12610(2) -0.41018(2) 0.01647(9) Uani 1 1 d . . . . .
F1 F 1.1688(2) 0.32203(11) -0.59549(17) 0.1462(14) Uani 1 1 d . . . . .
F2 F 1.18167(16) 0.42875(11) -0.60764(11) 0.0840(6) Uani 1 1 d . . . . .
F3 F 1.28091(16) 0.40345(18) -0.53523(16) 0.1324(11) Uani 1 1 d . . . . .
F4 F 1.13643(15) 0.61299(9) -0.38148(9) 0.0734(6) Uani 1 1 d . . . . .
F5 F 1.18538(16) 0.54977(12) -0.31392(10) 0.0947(8) Uani 1 1 d . . . . .
F6 F 1.03587(17) 0.57290(11) -0.31685(11) 0.0936(8) Uani 1 1 d . . . . .
F7 F 0.52967(15) 0.57858(8) -0.38589(10) 0.0664(5) Uani 1 1 d . . . . .
F8 F 0.63180(13) 0.56948(9) -0.30331(12) 0.0804(6) Uani 1 1 d . . . . .
F9 F 0.47479(12) 0.56063(8) -0.29409(8) 0.0541(4) Uani 1 1 d . . . . .
F10 F 0.31038(12) 0.25307(10) -0.46373(13) 0.1009(9) Uani 1 1 d . . . . .
F11 F 0.25343(10) 0.33866(8) -0.40126(9) 0.0545(4) Uani 1 1 d . . . . .
F12 F 0.32848(13) 0.26740(12) -0.35620(14) 0.0961(8) Uani 1 1 d . . . . .
O1 O 0.87185(10) 0.26501(7) -0.48707(7) 0.0230(3) Uani 1 1 d . . . . .
O2 O 0.66407(9) 0.25346(7) -0.46680(7) 0.0208(3) Uani 1 1 d . . . . .
C1 C 0.86704(14) 0.33021(10) -0.46360(10) 0.0216(4) Uani 1 1 d . . . . .
C2 C 0.78244(15) 0.35989(10) -0.44195(10) 0.0240(4) Uani 1 1 d . . . . .
H2 H 0.789810 0.410370 -0.424314 0.029 Uiso 1 1 calc R U . . .
C3 C 0.68753(14) 0.32020(10) -0.44451(10) 0.0201(4) Uani 1 1 d . . . . .
C4 C 0.96255(15) 0.38089(11) -0.46087(11) 0.0266(4) Uani 1 1 d . . . . .
C5 C 1.02870(16) 0.36110(13) -0.50842(13) 0.0358(5) Uani 1 1 d . . . . .
H5 H 1.014071 0.316396 -0.540968 0.043 Uiso 1 1 calc R U . . .
C6 C 1.11641(18) 0.40674(14) -0.50840(16) 0.0468(7) Uani 1 1 d . . . . .
C7 C 1.14073(18) 0.47050(15) -0.46020(15) 0.0476(7) Uani 1 1 d . . . . .
H7 H 1.201000 0.501243 -0.460583 0.057 Uiso 1 1 calc R U . . .
C8 C 1.07668(18) 0.48954(13) -0.41110(13) 0.0411(6) Uani 1 1 d . . . . .
C9 C 0.98704(17) 0.44529(12) -0.41177(11) 0.0321(5) Uani 1 1 d . . . . .
H9 H 0.942530 0.459085 -0.378670 0.039 Uiso 1 1 calc R U . . .
C10 C 1.1852(2) 0.38804(19) -0.5622(2) 0.0723(11) Uani 1 1 d . . . . .
C11 C 1.1071(2) 0.55606(16) -0.35637(15) 0.0591(9) Uani 1 1 d . . . . .
C12 C 0.60281(15) 0.35916(10) -0.41931(11) 0.0246(4) Uani 1 1 d . . . . .
C13 C 0.61315(16) 0.43257(11) -0.38955(12) 0.0307(5) Uani 1 1 d . . . . .
H13 H 0.676291 0.461572 -0.385148 0.037 Uiso 1 1 calc R U . . .
C14 C 0.53085(17) 0.46325(12) -0.36632(13) 0.0344(5) Uani 1 1 d . . . . .
C15 C 0.43803(18) 0.42227(12) -0.37267(14) 0.0398(6) Uani 1 1 d . . . . .
H15 H 0.382084 0.443687 -0.357151 0.048 Uiso 1 1 calc R U . . .
C16 C 0.42811(16) 0.34959(12) -0.40201(13) 0.0368(5) Uani 1 1 d . . . . .
C17 C 0.50966(15) 0.31826(11) -0.42463(12) 0.0299(5) Uani 1 1 d . . . . .
H17 H 0.501689 0.268094 -0.444062 0.036 Uiso 1 1 calc R U . . .
C18 C 0.5423(2) 0.54296(13) -0.33741(16) 0.0468(7) Uani 1 1 d . . . . .
C19 C 0.33055(19) 0.30251(14) -0.40638(17) 0.0506(7) Uani 1 1 d . . . . .
C20 C 0.67419(14) 0.18469(10) -0.65818(9) 0.0199(4) Uani 1 1 d . . . . .
C21 C 0.68072(16) 0.25816(11) -0.63097(10) 0.0258(4) Uani 1 1 d . . . . .
H21 H 0.719152 0.279346 -0.588263 0.031 Uiso 1 1 calc R U . . .
C22 C 0.63163(17) 0.30050(11) -0.66571(11) 0.0324(5) Uani 1 1 d . . . . .
H22 H 0.636448 0.350598 -0.646746 0.039 Uiso 1 1 calc R U . . .
C23 C 0.57569(18) 0.27036(12) -0.72778(12) 0.0360(5) Uani 1 1 d . . . . .
H23 H 0.541469 0.299507 -0.751310 0.043 Uiso 1 1 calc R U . . .
C24 C 0.56959(18) 0.19736(12) -0.75568(11) 0.0348(5) Uani 1 1 d . . . . .
H24 H 0.531948 0.176677 -0.798781 0.042 Uiso 1 1 calc R U . . .
C25 C 0.61800(16) 0.15446(11) -0.72115(10) 0.0278(4) Uani 1 1 d . . . . .
H25 H 0.612976 0.104383 -0.740324 0.033 Uiso 1 1 calc R U . . .
C26 C 0.86310(14) 0.13440(10) -0.64056(10) 0.0193(4) Uani 1 1 d . . . . .
C27 C 0.87616(15) 0.13383(11) -0.70852(10) 0.0263(4) Uani 1 1 d . . . . .
H27 H 0.819911 0.131929 -0.740340 0.032 Uiso 1 1 calc R U . . .
C28 C 0.97065(17) 0.13601(12) -0.73017(12) 0.0326(5) Uani 1 1 d . . . . .
H28 H 0.978985 0.135078 -0.776840 0.039 Uiso 1 1 calc R U . . .
C29 C 1.05284(16) 0.13955(12) -0.68400(12) 0.0332(5) Uani 1 1 d . . . . .
H29 H 1.117686 0.141939 -0.698892 0.040 Uiso 1 1 calc R U . . .
C30 C 1.04131(16) 0.13963(11) -0.61645(12) 0.0302(5) Uani 1 1 d . . . . .
H30 H 1.097924 0.140988 -0.585113 0.036 Uiso 1 1 calc R U . . .
C31 C 0.94678(14) 0.13772(10) -0.59427(11) 0.0243(4) Uani 1 1 d . . . . .
H31 H 0.938934 0.138671 -0.547528 0.029 Uiso 1 1 calc R U . . .
C32 C 0.67786(13) 0.04181(10) -0.64147(9) 0.0178(4) Uani 1 1 d . . . . .
C33 C 0.72519(14) -0.01392(10) -0.67454(10) 0.0209(4) Uani 1 1 d . . . . .
H33 H 0.792468 -0.004380 -0.683900 0.025 Uiso 1 1 calc R U . . .
C34 C 0.67401(15) -0.08380(11) -0.69399(10) 0.0251(4) Uani 1 1 d . . . . .
H34 H 0.706779 -0.121683 -0.716426 0.030 Uiso 1 1 calc R U . . .
C35 C 0.57635(15) -0.09832(11) -0.68094(10) 0.0270(4) Uani 1 1 d . . . . .
H35 H 0.541906 -0.146025 -0.694280 0.032 Uiso 1 1 calc R U . . .
C36 C 0.52836(14) -0.04285(11) -0.64814(11) 0.0274(4) Uani 1 1 d . . . . .
H36 H 0.460900 -0.052673 -0.639260 0.033 Uiso 1 1 calc R U . . .
C37 C 0.57851(14) 0.02653(11) -0.62843(10) 0.0237(4) Uani 1 1 d . . . . .
H37 H 0.545371 0.064129 -0.605871 0.028 Uiso 1 1 calc R U . . .
C38 C 0.92325(13) 0.12215(10) -0.40175(9) 0.0184(4) Uani 1 1 d . . . . .
C39 C 0.98839(14) 0.18675(10) -0.38915(10) 0.0239(4) Uani 1 1 d . . . . .
H39 H 0.962631 0.231042 -0.378853 0.029 Uiso 1 1 calc R U . . .
C40 C 1.09004(15) 0.18695(11) -0.39149(11) 0.0294(5) Uani 1 1 d . . . . .
H40 H 1.133734 0.231224 -0.382181 0.035 Uiso 1 1 calc R U . . .
C41 C 1.12810(15) 0.12264(11) -0.40741(11) 0.0274(4) Uani 1 1 d . . . . .
H41 H 1.197711 0.122796 -0.409987 0.033 Uiso 1 1 calc R U . . .
C42 C 1.06481(15) 0.05830(11) -0.41951(10) 0.0247(4) Uani 1 1 d . . . . .
H42 H 1.091181 0.014254 -0.429841 0.030 Uiso 1 1 calc R U . . .
C43 C 0.96250(14) 0.05764(10) -0.41667(9) 0.0211(4) Uani 1 1 d . . . . .
H43 H 0.919375 0.013194 -0.424902 0.025 Uiso 1 1 calc R U . . .
C44 C 0.73476(13) 0.03439(10) -0.41166(9) 0.0184(4) Uani 1 1 d . . . . .
C45 C 0.68620(16) -0.00877(11) -0.47278(10) 0.0265(4) Uani 1 1 d . . . . .
H45 H 0.679480 0.010540 -0.512257 0.032 Uiso 1 1 calc R U . . .
C46 C 0.64742(18) -0.07988(12) -0.47663(11) 0.0343(5) Uani 1 1 d . . . . .
H46 H 0.614594 -0.108917 -0.518726 0.041 Uiso 1 1 calc R U . . .
C47 C 0.65634(17) -0.10855(11) -0.41966(12) 0.0311(5) Uani 1 1 d . . . . .
H47 H 0.629802 -0.157216 -0.422438 0.037 Uiso 1 1 calc R U . . .
C48 C 0.70421(15) -0.06600(11) -0.35836(11) 0.0273(4) Uani 1 1 d . . . . .
H48 H 0.710589 -0.085629 -0.319057 0.033 Uiso 1 1 calc R U . . .
C49 C 0.74293(14) 0.00523(11) -0.35409(10) 0.0235(4) Uani 1 1 d . . . . .
H49 H 0.775114 0.034207 -0.311771 0.028 Uiso 1 1 calc R U . . .
C50 C 0.76458(14) 0.17857(10) -0.32752(9) 0.0183(4) Uani 1 1 d . . . . .
C51 C 0.83018(16) 0.19353(11) -0.26797(10) 0.0260(4) Uani 1 1 d . . . . .
H51 H 0.891094 0.174031 -0.268145 0.031 Uiso 1 1 calc R U . . .
C52 C 0.80684(18) 0.23691(12) -0.20829(10) 0.0316(5) Uani 1 1 d . . . . .
H52 H 0.851652 0.246548 -0.167648 0.038 Uiso 1 1 calc R U . . .
C53 C 0.71919(17) 0.26611(11) -0.20749(10) 0.0293(5) Uani 1 1 d . . . . .
H53 H 0.704483 0.296709 -0.166750 0.035 Uiso 1 1 calc R U . . .
C54 C 0.65239(16) 0.25071(11) -0.26639(10) 0.0264(4) Uani 1 1 d . . . . .
H54 H 0.591103 0.269735 -0.265763 0.032 Uiso 1 1 calc R U . . .
C55 C 0.67559(14) 0.20742(10) -0.32613(10) 0.0215(4) Uani 1 1 d . . . . .
H55 H 0.630224 0.197363 -0.366536 0.026 Uiso 1 1 calc R U . . .
Cu2 Cu 0.81983(2) 0.22459(2) 0.01105(2) 0.01500(5) Uani 1 1 d . . . . .
P3 P 0.96794(3) 0.20958(2) -0.02575(2) 0.01576(9) Uani 1 1 d . . . . .
P4 P 0.69721(3) 0.14067(2) 0.02032(2) 0.01401(9) Uani 1 1 d . . . . .
F13 F 0.32856(16) 0.25691(8) -0.20379(10) 0.0855(7) Uani 1 1 d . . . . .
F14 F 0.39851(10) 0.19016(7) -0.15092(8) 0.0456(4) Uani 1 1 d . . . . .
F15 F 0.29773(12) 0.25285(11) -0.10214(12) 0.0970(8) Uani 1 1 d . . . . .
F16 F 0.57053(13) 0.52017(9) -0.16523(9) 0.0647(5) Uani 1 1 d . . . . .
F17 F 0.42663(10) 0.52218(7) -0.12976(8) 0.0482(4) Uani 1 1 d . . . . .
F18 F 0.55768(12) 0.56411(7) -0.06029(9) 0.0522(4) Uani 1 1 d . . . . .
F19 F 1.21518(11) 0.53632(10) 0.15290(10) 0.0631(5) Uani 1 1 d . . . . .
F20 F 1.21148(11) 0.53680(10) 0.25872(8) 0.0678(5) Uani 1 1 d . . . . .
F21 F 1.19721(10) 0.43763(8) 0.18369(9) 0.0549(4) Uani 1 1 d . . . . .
F22 F 0.90642(11) 0.64561(8) 0.31181(7) 0.0467(4) Uani 1 1 d . . . . .
F23 F 0.77472(11) 0.61318(8) 0.24222(9) 0.0645(5) Uani 1 1 d . . . . .
F24 F 0.89813(17) 0.68061(8) 0.21901(10) 0.0804(6) Uani 1 1 d . . . . .
O3 O 0.72671(9) 0.28011(6) -0.03783(6) 0.0171(3) Uani 1 1 d . . . . .
O4 O 0.86663(9) 0.31879(6) 0.08456(6) 0.0181(3) Uani 1 1 d . . . . .
C01D C 0.91689(15) 0.55998(10) 0.21090(10) 0.0230(4) Uani 1 1 d . . . . .
C56 C 0.70269(12) 0.34047(9) -0.01112(9) 0.0154(3) Uani 1 1 d . . . . .
C57 C 0.75184(13) 0.38988(9) 0.04703(9) 0.0163(3) Uani 1 1 d . . . . .
H57 H 0.727688 0.434514 0.060264 0.020 Uiso 1 1 calc R U . . .
C58 C 0.83486(13) 0.37781(9) 0.08731(9) 0.0156(3) Uani 1 1 d . . . . .
C59 C 0.61260(13) 0.35879(9) -0.04872(9) 0.0161(3) Uani 1 1 d . . . . .
C60 C 0.53516(13) 0.30271(10) -0.07662(9) 0.0183(4) Uani 1 1 d . . . . .
H60 H 0.539297 0.256016 -0.069380 0.022 Uiso 1 1 calc R U . . .
C61 C 0.45257(14) 0.31481(10) -0.11469(10) 0.0220(4) Uani 1 1 d . . . . .
C62 C 0.44558(14) 0.38245(11) -0.12645(10) 0.0234(4) Uani 1 1 d . . . . .
H62 H 0.389072 0.390477 -0.153087 0.028 Uiso 1 1 calc R U . . .
C63 C 0.52243(14) 0.43815(11) -0.09871(10) 0.0224(4) Uani 1 1 d . . . . .
C64 C 0.60562(13) 0.42657(10) -0.05977(9) 0.0190(4) Uani 1 1 d . . . . .
H64 H 0.657589 0.465211 -0.040783 0.023 Uiso 1 1 calc R U . . .
C65 C 0.36961(16) 0.25415(12) -0.14324(12) 0.0342(5) Uani 1 1 d . . . . .
C66 C 0.51898(16) 0.51028(12) -0.11387(12) 0.0309(5) Uani 1 1 d . . . . .
C67 C 0.89621(13) 0.44181(9) 0.13645(9) 0.0170(3) Uani 1 1 d . . . . .
C68 C 0.99889(14) 0.44192(10) 0.14676(9) 0.0197(4) Uani 1 1 d . . . . .
H68 H 1.027431 0.401354 0.125226 0.024 Uiso 1 1 calc R U . . .
C69 C 1.05957(14) 0.50103(11) 0.18833(10) 0.0232(4) Uani 1 1 d . . . . .
C70 C 1.01932(16) 0.56068(10) 0.22053(10) 0.0257(4) Uani 1 1 d . . . . .
H70 H 1.061159 0.601269 0.248669 0.031 Uiso 1 1 calc R U . . .
C71 C 0.85558(14) 0.50127(10) 0.16905(9) 0.0204(4) Uani 1 1 d . . . . .
H71 H 0.785625 0.501705 0.162668 0.025 Uiso 1 1 calc R U . . .
C72 C 1.17064(16) 0.50249(12) 0.19647(12) 0.0355(5) Uani 1 1 d . . . . .
C73 C 0.87378(18) 0.62449(11) 0.24536(11) 0.0331(5) Uani 1 1 d . . . . .
C74 C 1.03694(13) 0.29649(9) -0.02674(9) 0.0175(4) Uani 1 1 d . . . . .
C75 C 0.98245(14) 0.34744(9) -0.04516(9) 0.0186(4) Uani 1 1 d . . . . .
H75 H 0.912832 0.334984 -0.058946 0.022 Uiso 1 1 calc R U . . .
C76 C 1.02910(16) 0.41612(10) -0.04350(10) 0.0246(4) Uani 1 1 d . . . . .
H76 H 0.991880 0.450289 -0.057006 0.030 Uiso 1 1 calc R U . . .
C77 C 1.12983(17) 0.43462(11) -0.02214(11) 0.0318(5) Uani 1 1 d . . . . .
H77 H 1.161335 0.482140 -0.019535 0.038 Uiso 1 1 calc R U . . .
C78 C 1.18526(16) 0.38467(12) -0.00452(12) 0.0326(5) Uani 1 1 d . . . . .
H78 H 1.254843 0.397551 0.009214 0.039 Uiso 1 1 calc R U . . .
C79 C 1.13895(14) 0.31538(11) -0.00694(11) 0.0255(4) Uani 1 1 d . . . . .
H79 H 1.177083 0.280922 0.004967 0.031 Uiso 1 1 calc R U . . .
C80 C 1.04723(13) 0.17904(10) 0.03637(10) 0.0187(4) Uani 1 1 d . . . . .
C81 C 1.06207(15) 0.22017(11) 0.10365(10) 0.0258(4) Uani 1 1 d . . . . .
H81 H 1.030592 0.261833 0.115612 0.031 Uiso 1 1 calc R U . . .
C82 C 1.12260(16) 0.20045(13) 0.15313(12) 0.0320(5) Uani 1 1 d . . . . .
H82 H 1.134296 0.229469 0.198460 0.038 Uiso 1 1 calc R U . . .
C83 C 1.16569(16) 0.13875(13) 0.13645(12) 0.0348(5) Uani 1 1 d . . . . .
H83 H 1.207387 0.125372 0.170234 0.042 Uiso 1 1 calc R U . . .
C84 C 1.14841(17) 0.09653(13) 0.07099(13) 0.0373(5) Uani 1 1 d . . . . .
H84 H 1.176506 0.053231 0.060162 0.045 Uiso 1 1 calc R U . . .
C85 C 1.09023(15) 0.11662(11) 0.02052(11) 0.0274(4) Uani 1 1 d . . . . .
H85 H 1.079858 0.087643 -0.024840 0.033 Uiso 1 1 calc R U . . .
C86 C 0.98152(13) 0.15134(9) -0.10823(10) 0.0179(4) Uani 1 1 d . . . . .
C87 C 1.05268(14) 0.16910(10) -0.15073(10) 0.0209(4) Uani 1 1 d . . . . .
H87 H 1.097148 0.212996 -0.136878 0.025 Uiso 1 1 calc R U . . .
C88 C 1.05855(15) 0.12267(11) -0.21321(10) 0.0244(4) Uani 1 1 d . . . . .
H88 H 1.106160 0.135529 -0.242342 0.029 Uiso 1 1 calc R U . . .
C89 C 0.99563(15) 0.05782(11) -0.23344(10) 0.0253(4) Uani 1 1 d . . . . .
H89 H 1.001053 0.025806 -0.275770 0.030 Uiso 1 1 calc R U . . .
C90 C 0.92477(15) 0.03989(11) -0.19162(11) 0.0256(4) Uani 1 1 d . . . . .
H90 H 0.881514 -0.004571 -0.205312 0.031 Uiso 1 1 calc R U . . .
C91 C 0.91665(14) 0.08663(10) -0.12974(10) 0.0214(4) Uani 1 1 d . . . . .
H91 H 0.866703 0.074529 -0.101883 0.026 Uiso 1 1 calc R U . . .
C92 C 0.66085(12) 0.08141(9) -0.06471(9) 0.0156(3) Uani 1 1 d . . . . .
C93 C 0.64463(13) 0.00696(10) -0.07656(10) 0.0188(4) Uani 1 1 d . . . . .
H93 H 0.651255 -0.015626 -0.039216 0.023 Uiso 1 1 calc R U . . .
C94 C 0.61870(14) -0.03478(10) -0.14287(10) 0.0225(4) Uani 1 1 d . . . . .
H94 H 0.608582 -0.085699 -0.150720 0.027 Uiso 1 1 calc R U . . .
C95 C 0.60765(14) -0.00206(11) -0.19746(10) 0.0249(4) Uani 1 1 d . . . . .
H95 H 0.588061 -0.030503 -0.242510 0.030 Uiso 1 1 calc R U . . .
C96 C 0.62521(15) 0.07222(11) -0.18623(10) 0.0255(4) Uani 1 1 d . . . . .
H96 H 0.618607 0.094659 -0.223678 0.031 Uiso 1 1 calc R U . . .
C97 C 0.65245(14) 0.11377(10) -0.12025(9) 0.0206(4) Uani 1 1 d . . . . .
H97 H 0.665477 0.164600 -0.112832 0.025 Uiso 1 1 calc R U . . .
C98 C 0.71509(13) 0.07822(9) 0.07489(9) 0.0150(3) Uani 1 1 d . . . . .
C99 C 0.81120(14) 0.06219(10) 0.08650(9) 0.0198(4) Uani 1 1 d . . . . .
H99 H 0.865277 0.086629 0.069344 0.024 Uiso 1 1 calc R U . . .
C100 C 0.82846(15) 0.01066(11) 0.12305(10) 0.0230(4) Uani 1 1 d . . . . .
H100 H 0.894113 -0.000297 0.130631 0.028 Uiso 1 1 calc R U . . .
C101 C 0.74993(15) -0.02461(10) 0.14835(9) 0.0224(4) Uani 1 1 d . . . . .
H101 H 0.761605 -0.060513 0.172543 0.027 Uiso 1 1 calc R U . . .
C102 C 0.65425(15) -0.00798(10) 0.13869(10) 0.0218(4) Uani 1 1 d . . . . .
H102 H 0.600815 -0.031510 0.157206 0.026 Uiso 1 1 calc R U . . .
C103 C 0.63682(13) 0.04323(10) 0.10184(9) 0.0189(4) Uani 1 1 d . . . . .
H103 H 0.571196 0.054480 0.094942 0.023 Uiso 1 1 calc R U . . .
C104 C 0.58133(13) 0.17570(9) 0.04061(9) 0.0161(3) Uani 1 1 d . . . . .
C105 C 0.48719(14) 0.13985(10) 0.01061(10) 0.0216(4) Uani 1 1 d . . . . .
H105 H 0.481564 0.094022 -0.019892 0.026 Uiso 1 1 calc R U . . .
C106 C 0.40201(15) 0.17073(11) 0.02506(11) 0.0283(4) Uani 1 1 d . . . . .
H106 H 0.338270 0.145883 0.004789 0.034 Uiso 1 1 calc R U . . .
C107 C 0.40987(16) 0.23778(12) 0.06905(11) 0.0301(5) Uani 1 1 d . . . . .
H107 H 0.351499 0.258966 0.078803 0.036 Uiso 1 1 calc R U . . .
C108 C 0.50274(16) 0.27405(11) 0.09888(11) 0.0268(4) Uani 1 1 d . . . . .
H108 H 0.507944 0.320116 0.128907 0.032 Uiso 1 1 calc R U . . .
C109 C 0.58823(14) 0.24311(10) 0.08492(9) 0.0200(4) Uani 1 1 d . . . . .
H109 H 0.651717 0.268022 0.105666 0.024 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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 129.02(2) . . ?
O1 Cu1 P1 100.28(4) . . ?
O1 Cu1 P2 106.77(4) . . ?
O2 Cu1 P1 113.60(4) . . ?
O2 Cu1 P2 109.90(4) . . ?
O2 Cu1 O1 87.76(5) . . ?
C20 P1 Cu1 113.73(6) . . ?
C20 P1 C26 104.15(9) . . ?
C20 P1 C32 102.99(8) . . ?
C26 P1 Cu1 110.99(6) . . ?
C32 P1 Cu1 118.66(6) . . ?
C32 P1 C26 104.93(8) . . ?
C38 P2 Cu1 108.12(6) . . ?
C38 P2 C44 103.12(8) . . ?
C38 P2 C50 105.36(8) . . ?
C44 P2 Cu1 122.26(6) . . ?
C44 P2 C50 104.30(8) . . ?
C50 P2 Cu1 112.20(6) . . ?
C1 O1 Cu1 126.02(12) . . ?
C3 O2 Cu1 127.98(12) . . ?
O1 C1 C2 126.63(18) . . ?
O1 C1 C4 115.34(17) . . ?
C2 C1 C4 118.00(18) . . ?
C1 C2 H2 117.7 . . ?
C1 C2 C3 124.58(18) . . ?
C3 C2 H2 117.7 . . ?
O2 C3 C2 126.30(17) . . ?
O2 C3 C12 114.68(16) . . ?
C2 C3 C12 119.02(17) . . ?
C5 C4 C1 118.15(19) . . ?
C5 C4 C9 119.3(2) . . ?
C9 C4 C1 122.56(19) . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 119.9(2) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C10 120.3(3) . . ?
C7 C6 C5 121.0(2) . . ?
C7 C6 C10 118.7(2) . . ?
C6 C7 H7 120.3 . . ?
C6 C7 C8 119.5(2) . . ?
C8 C7 H7 120.3 . . ?
C7 C8 C9 120.2(2) . . ?
C7 C8 C11 118.9(2) . . ?
C9 C8 C11 120.9(3) . . ?
C4 C9 C8 120.2(2) . . ?
C4 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
F1 C10 F2 107.7(4) . . ?
F1 C10 F3 108.5(3) . . ?
F1 C10 C6 114.2(2) . . ?
F2 C10 F3 102.7(2) . . ?
F2 C10 C6 111.9(3) . . ?
F3 C10 C6 111.1(3) . . ?
F4 C11 F5 105.6(2) . . ?
F4 C11 C8 112.4(2) . . ?
F5 C11 C8 111.5(3) . . ?
F6 C11 F4 107.4(3) . . ?
F6 C11 F5 105.9(3) . . ?
F6 C11 C8 113.5(2) . . ?
C13 C12 C3 124.25(18) . . ?
C17 C12 C3 117.17(17) . . ?
C17 C12 C13 118.55(18) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.0(2) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 C18 119.2(2) . . ?
C15 C14 C13 121.1(2) . . ?
C15 C14 C18 119.6(2) . . ?
C14 C15 H15 120.6 . . ?
C16 C15 C14 118.8(2) . . ?
C16 C15 H15 120.6 . . ?
C15 C16 C17 120.7(2) . . ?
C15 C16 C19 120.6(2) . . ?
C17 C16 C19 118.6(2) . . ?
C12 C17 H17 119.5 . . ?
C16 C17 C12 120.9(2) . . ?
C16 C17 H17 119.5 . . ?
F7 C18 F8 107.0(2) . . ?
F7 C18 F9 106.0(2) . . ?
F7 C18 C14 111.8(2) . . ?
F8 C18 F9 106.9(2) . . ?
F8 C18 C14 112.8(2) . . ?
F9 C18 C14 112.0(2) . . ?
F10 C19 F11 106.4(2) . . ?
F10 C19 F12 105.9(2) . . ?
F10 C19 C16 113.4(2) . . ?
F11 C19 F12 105.8(2) . . ?
F11 C19 C16 113.1(2) . . ?
F12 C19 C16 111.7(3) . . ?
C21 C20 P1 117.08(14) . . ?
C21 C20 C25 119.12(18) . . ?
C25 C20 P1 123.80(15) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.40(19) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.3(2) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.7(2) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.4(2) . . ?
C25 C24 H24 119.8 . . ?
C20 C25 H25 120.0 . . ?
C24 C25 C20 120.03(19) . . ?
C24 C25 H25 120.0 . . ?
C27 C26 P1 122.60(15) . . ?
C27 C26 C31 119.08(17) . . ?
C31 C26 P1 118.30(14) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.4(2) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.1(2) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.38(19) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 120.1 . . ?
C29 C30 C31 119.9(2) . . ?
C31 C30 H30 120.1 . . ?
C26 C31 H31 119.9 . . ?
C30 C31 C26 120.18(19) . . ?
C30 C31 H31 119.9 . . ?
C33 C32 P1 123.40(14) . . ?
C33 C32 C37 118.96(17) . . ?
C37 C32 P1 117.50(14) . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C34 120.10(18) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 119.7 . . ?
C35 C34 C33 120.53(19) . . ?
C35 C34 H34 119.7 . . ?
C34 C35 H35 120.1 . . ?
C34 C35 C36 119.73(18) . . ?
C36 C35 H35 120.1 . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.20(18) . . ?
C37 C36 H36 119.9 . . ?
C32 C37 H37 119.8 . . ?
C36 C37 C32 120.49(18) . . ?
C36 C37 H37 119.8 . . ?
C39 C38 P2 117.91(14) . . ?
C43 C38 P2 122.67(14) . . ?
C43 C38 C39 118.80(17) . . ?
C38 C39 H39 119.6 . . ?
C40 C39 C38 120.73(18) . . ?
C40 C39 H39 119.6 . . ?
C39 C40 H40 120.0 . . ?
C39 C40 C41 120.03(19) . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 119.96(19) . . ?
C42 C41 H41 120.0 . . ?
C41 C42 H42 119.8 . . ?
C41 C42 C43 120.35(18) . . ?
C43 C42 H42 119.8 . . ?
C38 C43 H43 119.9 . . ?
C42 C43 C38 120.11(18) . . ?
C42 C43 H43 119.9 . . ?
C45 C44 P2 118.97(15) . . ?
C45 C44 C49 118.82(18) . . ?
C49 C44 P2 122.17(15) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 C44 120.58(19) . . ?
C46 C45 H45 119.7 . . ?
C45 C46 H46 119.8 . . ?
C47 C46 C45 120.3(2) . . ?
C47 C46 H46 119.8 . . ?
C46 C47 H47 120.2 . . ?
C46 C47 C48 119.64(19) . . ?
C48 C47 H47 120.2 . . ?
C47 C48 H48 119.8 . . ?
C47 C48 C49 120.33(19) . . ?
C49 C48 H48 119.8 . . ?
C44 C49 H49 119.9 . . ?
C48 C49 C44 120.29(19) . . ?
C48 C49 H49 119.9 . . ?
C51 C50 P2 124.15(15) . . ?
C51 C50 C55 119.06(17) . . ?
C55 C50 P2 116.73(14) . . ?
C50 C51 H51 119.9 . . ?
C52 C51 C50 120.12(19) . . ?
C52 C51 H51 119.9 . . ?
C51 C52 H52 119.7 . . ?
C53 C52 C51 120.54(19) . . ?
C53 C52 H52 119.7 . . ?
C52 C53 H53 120.1 . . ?
C52 C53 C54 119.86(19) . . ?
C54 C53 H53 120.1 . . ?
C53 C54 H54 120.2 . . ?
C55 C54 C53 119.69(19) . . ?
C55 C54 H54 120.2 . . ?
C50 C55 H55 119.6 . . ?
C54 C55 C50 120.71(18) . . ?
C54 C55 H55 119.6 . . ?
P4 Cu2 P3 128.009(19) . . ?
O3 Cu2 P3 119.12(4) . . ?
O3 Cu2 P4 94.19(4) . . ?
O4 Cu2 P3 97.20(4) . . ?
O4 Cu2 P4 124.30(4) . . ?
O4 Cu2 O3 88.37(5) . . ?
C74 P3 Cu2 109.50(6) . . ?
C74 P3 C80 102.20(8) . . ?
C74 P3 C86 105.10(8) . . ?
C80 P3 Cu2 110.92(6) . . ?
C86 P3 Cu2 122.60(6) . . ?
C86 P3 C80 104.52(8) . . ?
C92 P4 Cu2 107.92(6) . . ?
C98 P4 Cu2 121.55(6) . . ?
C98 P4 C92 103.20(8) . . ?
C98 P4 C104 106.31(8) . . ?
C104 P4 Cu2 113.47(6) . . ?
C104 P4 C92 102.25(8) . . ?
C56 O3 Cu2 125.04(11) . . ?
C58 O4 Cu2 126.23(11) . . ?
C70 C01D C71 120.84(18) . . ?
C70 C01D C73 118.70(18) . . ?
C71 C01D C73 120.45(18) . . ?
O3 C56 C57 126.61(16) . . ?
O3 C56 C59 114.04(15) . . ?
C57 C56 C59 119.34(15) . . ?
C56 C57 H57 117.8 . . ?
C56 C57 C58 124.35(16) . . ?
C58 C57 H57 117.8 . . ?
O4 C58 C57 126.46(16) . . ?
O4 C58 C67 115.46(15) . . ?
C57 C58 C67 118.00(15) . . ?
C60 C59 C56 117.18(16) . . ?
C64 C59 C56 123.53(16) . . ?
C64 C59 C60 119.20(16) . . ?
C59 C60 H60 119.8 . . ?
C61 C60 C59 120.34(17) . . ?
C61 C60 H60 119.8 . . ?
C60 C61 C62 120.72(17) . . ?
C60 C61 C65 119.47(18) . . ?
C62 C61 C65 119.81(17) . . ?
C61 C62 H62 120.5 . . ?
C63 C62 C61 118.94(17) . . ?
C63 C62 H62 120.5 . . ?
C62 C63 C64 120.73(18) . . ?
C62 C63 C66 119.77(18) . . ?
C64 C63 C66 119.41(18) . . ?
C59 C64 C63 120.07(17) . . ?
C59 C64 H64 120.0 . . ?
C63 C64 H64 120.0 . . ?
F13 C65 F14 106.02(19) . . ?
F13 C65 F15 107.7(2) . . ?
F13 C65 C61 112.7(2) . . ?
F14 C65 F15 104.7(2) . . ?
F14 C65 C61 113.30(17) . . ?
F15 C65 C61 111.95(18) . . ?
F16 C66 F17 106.85(18) . . ?
F16 C66 F18 105.55(19) . . ?
F16 C66 C63 112.75(18) . . ?
F17 C66 F18 105.71(18) . . ?
F17 C66 C63 113.00(18) . . ?
F18 C66 C63 112.39(18) . . ?
C68 C67 C58 117.77(16) . . ?
C71 C67 C58 123.06(16) . . ?
C71 C67 C68 119.11(16) . . ?
C67 C68 H68 119.9 . . ?
C69 C68 C67 120.23(17) . . ?
C69 C68 H68 119.9 . . ?
C68 C69 C70 120.80(18) . . ?
C68 C69 C72 120.07(18) . . ?
C70 C69 C72 119.08(18) . . ?
C01D C70 C69 118.81(18) . . ?
C01D C70 H70 120.6 . . ?
C69 C70 H70 120.6 . . ?
C01D C71 C67 120.21(18) . . ?
C01D C71 H71 119.9 . . ?
C67 C71 H71 119.9 . . ?
F19 C72 C69 111.54(19) . . ?
F20 C72 F19 106.28(19) . . ?
F20 C72 C69 112.24(19) . . ?
F21 C72 F19 105.5(2) . . ?
F21 C72 F20 107.9(2) . . ?
F21 C72 C69 112.90(18) . . ?
F22 C73 C01D 112.00(18) . . ?
F23 C73 F22 105.77(19) . . ?
F23 C73 C01D 113.18(17) . . ?
F24 C73 F22 105.82(19) . . ?
F24 C73 F23 107.2(2) . . ?
F24 C73 C01D 112.36(19) . . ?
C75 C74 P3 117.28(13) . . ?
C79 C74 P3 123.52(14) . . ?
C79 C74 C75 119.12(17) . . ?
C74 C75 H75 119.7 . . ?
C76 C75 C74 120.53(18) . . ?
C76 C75 H75 119.7 . . ?
C75 C76 H76 120.2 . . ?
C77 C76 C75 119.70(19) . . ?
C77 C76 H76 120.2 . . ?
C76 C77 H77 119.7 . . ?
C76 C77 C78 120.59(19) . . ?
C78 C77 H77 119.7 . . ?
C77 C78 H78 120.1 . . ?
C77 C78 C79 119.87(19) . . ?
C79 C78 H78 120.1 . . ?
C74 C79 C78 120.16(19) . . ?
C74 C79 H79 119.9 . . ?
C78 C79 H79 119.9 . . ?
C81 C80 P3 117.44(14) . . ?
C85 C80 P3 123.50(15) . . ?
C85 C80 C81 119.03(18) . . ?
C80 C81 H81 119.8 . . ?
C82 C81 C80 120.3(2) . . ?
C82 C81 H81 119.8 . . ?
C81 C82 H82 120.0 . . ?
C83 C82 C81 119.9(2) . . ?
C83 C82 H82 120.0 . . ?
C82 C83 H83 120.0 . . ?
C84 C83 C82 120.1(2) . . ?
C84 C83 H83 120.0 . . ?
C83 C84 H84 119.7 . . ?
C83 C84 C85 120.6(2) . . ?
C85 C84 H84 119.7 . . ?
C80 C85 C84 120.0(2) . . ?
C80 C85 H85 120.0 . . ?
C84 C85 H85 120.0 . . ?
C87 C86 P3 122.93(14) . . ?
C87 C86 C91 118.98(17) . . ?
C91 C86 P3 118.08(14) . . ?
C86 C87 H87 120.0 . . ?
C88 C87 C86 120.09(18) . . ?
C88 C87 H87 120.0 . . ?
C87 C88 H88 119.7 . . ?
C89 C88 C87 120.61(18) . . ?
C89 C88 H88 119.7 . . ?
C88 C89 H89 120.2 . . ?
C90 C89 C88 119.61(19) . . ?
C90 C89 H89 120.2 . . ?
C89 C90 H90 119.9 . . ?
C89 C90 C91 120.30(18) . . ?
C91 C90 H90 119.9 . . ?
C86 C91 H91 119.8 . . ?
C90 C91 C86 120.37(18) . . ?
C90 C91 H91 119.8 . . ?
C93 C92 P4 123.55(14) . . ?
C93 C92 C97 119.13(17) . . ?
C97 C92 P4 117.29(13) . . ?
C92 C93 H93 119.8 . . ?
C92 C93 C94 120.38(18) . . ?
C94 C93 H93 119.8 . . ?
C93 C94 H94 120.0 . . ?
C95 C94 C93 120.04(18) . . ?
C95 C94 H94 120.0 . . ?
C94 C95 H95 120.0 . . ?
C96 C95 C94 119.95(18) . . ?
C96 C95 H95 120.0 . . ?
C95 C96 H96 120.0 . . ?
C95 C96 C97 119.97(18) . . ?
C97 C96 H96 120.0 . . ?
C92 C97 H97 119.8 . . ?
C96 C97 C92 120.49(18) . . ?
C96 C97 H97 119.8 . . ?
C99 C98 P4 117.53(13) . . ?
C99 C98 C103 119.20(16) . . ?
C103 C98 P4 123.17(13) . . ?
C98 C99 H99 119.8 . . ?
C100 C99 C98 120.37(17) . . ?
C100 C99 H99 119.8 . . ?
C99 C100 H100 120.1 . . ?
C101 C100 C99 119.84(18) . . ?
C101 C100 H100 120.1 . . ?
C100 C101 H101 119.8 . . ?
C100 C101 C102 120.47(17) . . ?
C102 C101 H101 119.8 . . ?
C101 C102 H102 120.1 . . ?
C101 C102 C103 119.71(17) . . ?
C103 C102 H102 120.1 . . ?
C98 C103 H103 119.8 . . ?
C102 C103 C98 120.38(17) . . ?
C102 C103 H103 119.8 . . ?
C105 C104 P4 122.89(14) . . ?
C109 C104 P4 118.02(14) . . ?
C109 C104 C105 118.98(16) . . ?
C104 C105 H105 119.8 . . ?
C106 C105 C104 120.48(18) . . ?
C106 C105 H105 119.8 . . ?
C105 C106 H106 120.0 . . ?
C107 C106 C105 119.99(19) . . ?
C107 C106 H106 120.0 . . ?
C106 C107 H107 119.9 . . ?
C106 C107 C108 120.13(19) . . ?
C108 C107 H107 119.9 . . ?
C107 C108 H108 120.0 . . ?
C107 C108 C109 120.08(19) . . ?
C109 C108 H108 120.0 . . ?
C104 C109 H109 119.8 . . ?
C108 C109 C104 120.34(18) . . ?
C108 C109 H109 119.8 . . ?
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 2.2266(5) . ?
Cu1 P2 2.2309(5) . ?
Cu1 O1 2.1042(13) . ?
Cu1 O2 2.0335(13) . ?
P1 C20 1.8211(19) . ?
P1 C26 1.8252(19) . ?
P1 C32 1.8228(19) . ?
P2 C38 1.8192(18) . ?
P2 C44 1.8243(19) . ?
P2 C50 1.8283(18) . ?
F1 C10 1.285(4) . ?
F2 C10 1.329(4) . ?
F3 C10 1.341(4) . ?
F4 C11 1.334(3) . ?
F5 C11 1.346(3) . ?
F6 C11 1.325(4) . ?
F7 C18 1.321(3) . ?
F8 C18 1.332(3) . ?
F9 C18 1.336(3) . ?
F10 C19 1.312(3) . ?
F11 C19 1.326(3) . ?
F12 C19 1.331(4) . ?
O1 C1 1.254(2) . ?
O2 C3 1.258(2) . ?
C1 C2 1.403(3) . ?
C1 C4 1.513(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.405(3) . ?
C3 C12 1.511(3) . ?
C4 C5 1.386(3) . ?
C4 C9 1.393(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.389(3) . ?
C6 C7 1.375(4) . ?
C6 C10 1.496(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.384(4) . ?
C8 C9 1.394(3) . ?
C8 C11 1.487(4) . ?
C9 H9 0.9500 . ?
C12 C13 1.396(3) . ?
C12 C17 1.388(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.393(3) . ?
C14 C15 1.383(3) . ?
C14 C18 1.503(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.382(3) . ?
C16 C17 1.386(3) . ?
C16 C19 1.494(3) . ?
C17 H17 0.9500 . ?
C20 C21 1.392(3) . ?
C20 C25 1.395(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.382(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.379(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.386(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.383(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.388(3) . ?
C26 C31 1.399(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.384(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.381(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.378(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.389(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.391(3) . ?
C32 C37 1.401(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.395(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.377(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.391(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.382(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.397(3) . ?
C38 C43 1.395(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.384(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.385(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.381(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.393(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.390(3) . ?
C44 C49 1.395(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.389(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.379(3) . ?
C47 H47 0.9500 . ?
C47 C48 1.385(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.389(3) . ?
C49 H49 0.9500 . ?
C50 C51 1.390(3) . ?
C50 C55 1.391(3) . ?
C51 H51 0.9500 . ?
C51 C52 1.388(3) . ?
C52 H52 0.9500 . ?
C52 C53 1.378(3) . ?
C53 H53 0.9500 . ?
C53 C54 1.389(3) . ?
C54 H54 0.9500 . ?
C54 C55 1.387(3) . ?
C55 H55 0.9500 . ?
Cu2 P3 2.2250(5) . ?
Cu2 P4 2.2198(5) . ?
Cu2 O3 2.0774(12) . ?
Cu2 O4 2.0705(12) . ?
P3 C74 1.8192(18) . ?
P3 C80 1.8271(19) . ?
P3 C86 1.8252(19) . ?
P4 C92 1.8309(18) . ?
P4 C98 1.8215(18) . ?
P4 C104 1.8273(18) . ?
F13 C65 1.314(3) . ?
F14 C65 1.321(3) . ?
F15 C65 1.327(3) . ?
F16 C66 1.324(3) . ?
F17 C66 1.330(2) . ?
F18 C66 1.344(3) . ?
F19 C72 1.337(3) . ?
F20 C72 1.324(3) . ?
F21 C72 1.321(3) . ?
F22 C73 1.332(2) . ?
F23 C73 1.330(3) . ?
F24 C73 1.321(3) . ?
O3 C56 1.264(2) . ?
O4 C58 1.258(2) . ?
C01D C70 1.387(3) . ?
C01D C71 1.388(3) . ?
C01D C73 1.495(3) . ?
C56 C57 1.399(2) . ?
C56 C59 1.508(2) . ?
C57 H57 0.9500 . ?
C57 C58 1.410(2) . ?
C58 C67 1.510(2) . ?
C59 C60 1.397(2) . ?
C59 C64 1.385(2) . ?
C60 H60 0.9500 . ?
C60 C61 1.382(3) . ?
C61 C62 1.388(3) . ?
C61 C65 1.499(3) . ?
C62 H62 0.9500 . ?
C62 C63 1.387(3) . ?
C63 C64 1.394(3) . ?
C63 C66 1.492(3) . ?
C64 H64 0.9500 . ?
C67 C68 1.393(2) . ?
C67 C71 1.390(2) . ?
C68 H68 0.9500 . ?
C68 C69 1.386(3) . ?
C69 C70 1.388(3) . ?
C69 C72 1.500(3) . ?
C70 H70 0.9500 . ?
C71 H71 0.9500 . ?
C74 C75 1.395(3) . ?
C74 C79 1.392(3) . ?
C75 H75 0.9500 . ?
C75 C76 1.387(3) . ?
C76 H76 0.9500 . ?
C76 C77 1.380(3) . ?
C77 H77 0.9500 . ?
C77 C78 1.381(3) . ?
C78 H78 0.9500 . ?
C78 C79 1.392(3) . ?
C79 H79 0.9500 . ?
C80 C81 1.397(3) . ?
C80 C85 1.388(3) . ?
C81 H81 0.9500 . ?
C81 C82 1.388(3) . ?
C82 H82 0.9500 . ?
C82 C83 1.378(3) . ?
C83 H83 0.9500 . ?
C83 C84 1.374(3) . ?
C84 H84 0.9500 . ?
C84 C85 1.389(3) . ?
C85 H85 0.9500 . ?
C86 C87 1.396(3) . ?
C86 C91 1.397(2) . ?
C87 H87 0.9500 . ?
C87 C88 1.389(3) . ?
C88 H88 0.9500 . ?
C88 C89 1.385(3) . ?
C89 H89 0.9500 . ?
C89 C90 1.385(3) . ?
C90 H90 0.9500 . ?
C90 C91 1.389(3) . ?
C91 H91 0.9500 . ?
C92 C93 1.389(2) . ?
C92 C97 1.396(3) . ?
C93 H93 0.9500 . ?
C93 C94 1.393(3) . ?
C94 H94 0.9500 . ?
C94 C95 1.387(3) . ?
C95 H95 0.9500 . ?
C95 C96 1.387(3) . ?
C96 H96 0.9500 . ?
C96 C97 1.388(3) . ?
C97 H97 0.9500 . ?
C98 C99 1.392(2) . ?
C98 C103 1.394(2) . ?
C99 H99 0.9500 . ?
C99 C100 1.389(3) . ?
C100 H100 0.9500 . ?
C100 C101 1.382(3) . ?
C101 H101 0.9500 . ?
C101 C102 1.386(3) . ?
C102 H102 0.9500 . ?
C102 C103 1.389(3) . ?
C103 H103 0.9500 . ?
C104 C105 1.399(2) . ?
C104 C109 1.394(3) . ?
C105 H105 0.9500 . ?
C105 C106 1.387(3) . ?
C106 H106 0.9500 . ?
C106 C107 1.385(3) . ?
C107 H107 0.9500 . ?
C107 C108 1.386(3) . ?
C108 H108 0.9500 . ?
C108 C109 1.389(3) . ?
C109 H109 0.9500 . ?
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
_geom_torsion_publ_flag
Cu1 P1 C20 C21 29.40(17) . . . . ?
Cu1 P1 C20 C25 -150.66(15) . . . . ?
Cu1 P1 C26 C27 -156.48(15) . . . . ?
Cu1 P1 C26 C31 21.81(16) . . . . ?
Cu1 P1 C32 C33 -115.86(15) . . . . ?
Cu1 P1 C32 C37 59.63(16) . . . . ?
Cu1 P2 C38 C39 58.26(16) . . . . ?
Cu1 P2 C38 C43 -112.61(15) . . . . ?
Cu1 P2 C44 C45 12.93(18) . . . . ?
Cu1 P2 C44 C49 -169.48(13) . . . . ?
Cu1 P2 C50 C51 -132.72(16) . . . . ?
Cu1 P2 C50 C55 44.33(16) . . . . ?
Cu1 O1 C1 C2 -3.9(3) . . . . ?
Cu1 O1 C1 C4 177.98(12) . . . . ?
Cu1 O2 C3 C2 7.9(3) . . . . ?
Cu1 O2 C3 C12 -172.74(12) . . . . ?
P1 C20 C21 C22 -179.65(17) . . . . ?
P1 C20 C25 C24 180.00(17) . . . . ?
P1 C26 C27 C28 178.72(16) . . . . ?
P1 C26 C31 C30 -179.03(15) . . . . ?
P1 C32 C33 C34 175.20(15) . . . . ?
P1 C32 C37 C36 -175.71(15) . . . . ?
P2 C38 C39 C40 -171.12(16) . . . . ?
P2 C38 C43 C42 170.12(15) . . . . ?
P2 C44 C45 C46 177.01(17) . . . . ?
P2 C44 C49 C48 -176.76(15) . . . . ?
P2 C50 C51 C52 176.74(16) . . . . ?
P2 C50 C55 C54 -177.02(15) . . . . ?
O1 C1 C2 C3 -1.2(3) . . . . ?
O1 C1 C4 C5 28.3(3) . . . . ?
O1 C1 C4 C9 -150.2(2) . . . . ?
O2 C3 C12 C13 176.8(2) . . . . ?
O2 C3 C12 C17 -1.3(3) . . . . ?
C1 C2 C3 O2 -0.8(3) . . . . ?
C1 C2 C3 C12 179.90(18) . . . . ?
C1 C4 C5 C6 178.9(2) . . . . ?
C1 C4 C9 C8 179.2(2) . . . . ?
C2 C1 C4 C5 -150.0(2) . . . . ?
C2 C1 C4 C9 31.4(3) . . . . ?
C2 C3 C12 C13 -3.8(3) . . . . ?
C2 C3 C12 C17 178.13(19) . . . . ?
C3 C12 C13 C14 -178.4(2) . . . . ?
C3 C12 C17 C16 179.3(2) . . . . ?
C4 C1 C2 C3 176.86(18) . . . . ?
C4 C5 C6 C7 2.3(4) . . . . ?
C4 C5 C6 C10 -176.1(3) . . . . ?
C5 C4 C9 C8 0.7(3) . . . . ?
C5 C6 C7 C8 -0.2(4) . . . . ?
C5 C6 C10 F1 -15.7(5) . . . . ?
C5 C6 C10 F2 107.0(3) . . . . ?
C5 C6 C10 F3 -138.9(3) . . . . ?
C6 C7 C8 C9 -1.7(4) . . . . ?
C6 C7 C8 C11 175.8(3) . . . . ?
C7 C6 C10 F1 165.8(3) . . . . ?
C7 C6 C10 F2 -71.6(4) . . . . ?
C7 C6 C10 F3 42.6(4) . . . . ?
C7 C8 C9 C4 1.5(3) . . . . ?
C7 C8 C11 F4 51.1(4) . . . . ?
C7 C8 C11 F5 -67.4(3) . . . . ?
C7 C8 C11 F6 173.2(3) . . . . ?
C9 C4 C5 C6 -2.6(3) . . . . ?
C9 C8 C11 F4 -131.5(3) . . . . ?
C9 C8 C11 F5 110.1(3) . . . . ?
C9 C8 C11 F6 -9.3(4) . . . . ?
C10 C6 C7 C8 178.3(3) . . . . ?
C11 C8 C9 C4 -176.0(2) . . . . ?
C12 C13 C14 C15 -0.5(4) . . . . ?
C12 C13 C14 C18 -177.2(2) . . . . ?
C13 C12 C17 C16 1.0(3) . . . . ?
C13 C14 C15 C16 0.7(4) . . . . ?
C13 C14 C18 F7 86.0(3) . . . . ?
C13 C14 C18 F8 -34.6(4) . . . . ?
C13 C14 C18 F9 -155.2(2) . . . . ?
C14 C15 C16 C17 0.0(4) . . . . ?
C14 C15 C16 C19 176.6(3) . . . . ?
C15 C14 C18 F7 -90.7(3) . . . . ?
C15 C14 C18 F8 148.7(3) . . . . ?
C15 C14 C18 F9 28.1(4) . . . . ?
C15 C16 C17 C12 -0.9(4) . . . . ?
C15 C16 C19 F10 141.7(3) . . . . ?
C15 C16 C19 F11 20.5(4) . . . . ?
C15 C16 C19 F12 -98.8(3) . . . . ?
C17 C12 C13 C14 -0.3(3) . . . . ?
C17 C16 C19 F10 -41.7(4) . . . . ?
C17 C16 C19 F11 -162.9(2) . . . . ?
C17 C16 C19 F12 77.9(3) . . . . ?
C18 C14 C15 C16 177.3(3) . . . . ?
C19 C16 C17 C12 -177.5(2) . . . . ?
C20 P1 C26 C27 -33.70(18) . . . . ?
C20 P1 C26 C31 144.58(15) . . . . ?
C20 P1 C32 C33 117.50(16) . . . . ?
C20 P1 C32 C37 -67.01(16) . . . . ?
C20 C21 C22 C23 -0.1(3) . . . . ?
C21 C20 C25 C24 -0.1(3) . . . . ?
C21 C22 C23 C24 -0.7(4) . . . . ?
C22 C23 C24 C25 1.0(4) . . . . ?
C23 C24 C25 C20 -0.6(4) . . . . ?
C25 C20 C21 C22 0.4(3) . . . . ?
C26 P1 C20 C21 -91.55(16) . . . . ?
C26 P1 C20 C25 88.38(18) . . . . ?
C26 P1 C32 C33 8.76(18) . . . . ?
C26 P1 C32 C37 -175.74(15) . . . . ?
C26 C27 C28 C29 -0.7(3) . . . . ?
C27 C26 C31 C30 -0.7(3) . . . . ?
C27 C28 C29 C30 1.2(3) . . . . ?
C28 C29 C30 C31 -1.4(3) . . . . ?
C29 C30 C31 C26 1.2(3) . . . . ?
C31 C26 C27 C28 0.4(3) . . . . ?
C32 P1 C20 C21 159.13(15) . . . . ?
C32 P1 C20 C25 -20.94(19) . . . . ?
C32 P1 C26 C27 74.18(18) . . . . ?
C32 P1 C26 C31 -107.53(15) . . . . ?
C32 C33 C34 C35 0.2(3) . . . . ?
C33 C32 C37 C36 0.0(3) . . . . ?
C33 C34 C35 C36 0.0(3) . . . . ?
C34 C35 C36 C37 -0.3(3) . . . . ?
C35 C36 C37 C32 0.3(3) . . . . ?
C37 C32 C33 C34 -0.2(3) . . . . ?
C38 P2 C44 C45 -108.73(16) . . . . ?
C38 P2 C44 C49 68.86(17) . . . . ?
C38 P2 C50 C51 -15.30(19) . . . . ?
C38 P2 C50 C55 161.75(15) . . . . ?
C38 C39 C40 C41 0.9(3) . . . . ?
C39 C38 C43 C42 -0.7(3) . . . . ?
C39 C40 C41 C42 -1.4(3) . . . . ?
C40 C41 C42 C43 0.8(3) . . . . ?
C41 C42 C43 C38 0.2(3) . . . . ?
C43 C38 C39 C40 0.1(3) . . . . ?
C44 P2 C38 C39 -170.98(15) . . . . ?
C44 P2 C38 C43 18.15(18) . . . . ?
C44 P2 C50 C51 92.94(18) . . . . ?
C44 P2 C50 C55 -90.01(16) . . . . ?
C44 C45 C46 C47 0.2(3) . . . . ?
C45 C44 C49 C48 0.8(3) . . . . ?
C45 C46 C47 C48 0.0(3) . . . . ?
C46 C47 C48 C49 0.1(3) . . . . ?
C47 C48 C49 C44 -0.6(3) . . . . ?
C49 C44 C45 C46 -0.7(3) . . . . ?
C50 P2 C38 C39 -61.89(17) . . . . ?
C50 P2 C38 C43 127.25(16) . . . . ?
C50 P2 C44 C45 141.39(16) . . . . ?
C50 P2 C44 C49 -41.02(17) . . . . ?
C50 C51 C52 C53 -0.6(3) . . . . ?
C51 C50 C55 C54 0.2(3) . . . . ?
C51 C52 C53 C54 1.6(3) . . . . ?
C52 C53 C54 C55 -1.6(3) . . . . ?
C53 C54 C55 C50 0.7(3) . . . . ?
C55 C50 C51 C52 -0.2(3) . . . . ?
Cu2 P3 C74 C75 -36.31(15) . . . . ?
Cu2 P3 C74 C79 140.33(15) . . . . ?
Cu2 P3 C80 C81 -54.13(15) . . . . ?
Cu2 P3 C80 C85 123.82(15) . . . . ?
Cu2 P3 C86 C87 140.69(13) . . . . ?
Cu2 P3 C86 C91 -38.48(17) . . . . ?
Cu2 P4 C92 C93 134.83(14) . . . . ?
Cu2 P4 C92 C97 -43.07(15) . . . . ?
Cu2 P4 C98 C99 -27.50(16) . . . . ?
Cu2 P4 C98 C103 156.24(13) . . . . ?
Cu2 P4 C104 C105 139.47(14) . . . . ?
Cu2 P4 C104 C109 -36.66(16) . . . . ?
Cu2 O3 C56 C57 18.3(2) . . . . ?
Cu2 O3 C56 C59 -162.99(11) . . . . ?
Cu2 O4 C58 C57 9.4(3) . . . . ?
Cu2 O4 C58 C67 -167.21(11) . . . . ?
P3 C74 C75 C76 176.51(14) . . . . ?
P3 C74 C79 C78 -175.50(16) . . . . ?
P3 C80 C81 C82 -179.13(16) . . . . ?
P3 C80 C85 C84 -179.01(16) . . . . ?
P3 C86 C87 C88 -179.40(14) . . . . ?
P3 C86 C91 C90 -179.06(15) . . . . ?
P4 C92 C93 C94 -178.92(14) . . . . ?
P4 C92 C97 C96 179.99(15) . . . . ?
P4 C98 C99 C100 -174.82(14) . . . . ?
P4 C98 C103 C102 174.97(14) . . . . ?
P4 C104 C105 C106 -176.48(15) . . . . ?
P4 C104 C109 C108 176.23(14) . . . . ?
O3 C56 C57 C58 -3.2(3) . . . . ?
O3 C56 C59 C60 37.5(2) . . . . ?
O3 C56 C59 C64 -139.03(18) . . . . ?
O4 C58 C67 C68 32.1(2) . . . . ?
O4 C58 C67 C71 -150.84(17) . . . . ?
C56 C57 C58 O4 -12.4(3) . . . . ?
C56 C57 C58 C67 164.21(16) . . . . ?
C56 C59 C60 C61 -176.74(16) . . . . ?
C56 C59 C64 C63 175.98(17) . . . . ?
C57 C56 C59 C60 -143.71(17) . . . . ?
C57 C56 C59 C64 39.8(3) . . . . ?
C57 C58 C67 C68 -144.88(17) . . . . ?
C57 C58 C67 C71 32.2(3) . . . . ?
C58 C67 C68 C69 176.40(17) . . . . ?
C58 C67 C71 C01D -176.64(17) . . . . ?
C59 C56 C57 C58 178.14(16) . . . . ?
C59 C60 C61 C62 0.7(3) . . . . ?
C59 C60 C61 C65 -179.05(18) . . . . ?
C60 C59 C64 C63 -0.4(3) . . . . ?
C60 C61 C62 C63 -0.7(3) . . . . ?
C60 C61 C65 F13 -144.1(2) . . . . ?
C60 C61 C65 F14 -23.8(3) . . . . ?
C60 C61 C65 F15 94.3(2) . . . . ?
C61 C62 C63 C64 0.2(3) . . . . ?
C61 C62 C63 C66 176.70(19) . . . . ?
C62 C61 C65 F13 36.1(3) . . . . ?
C62 C61 C65 F14 156.5(2) . . . . ?
C62 C61 C65 F15 -85.4(3) . . . . ?
C62 C63 C64 C59 0.4(3) . . . . ?
C62 C63 C66 F16 -96.2(2) . . . . ?
C62 C63 C66 F17 25.1(3) . . . . ?
C62 C63 C66 F18 144.68(19) . . . . ?
C64 C59 C60 C61 -0.1(3) . . . . ?
C64 C63 C66 F16 80.4(3) . . . . ?
C64 C63 C66 F17 -158.31(19) . . . . ?
C64 C63 C66 F18 -38.8(3) . . . . ?
C65 C61 C62 C63 179.00(19) . . . . ?
C66 C63 C64 C59 -176.12(18) . . . . ?
C67 C68 C69 C70 0.3(3) . . . . ?
C67 C68 C69 C72 -176.90(19) . . . . ?
C68 C67 C71 C01D 0.4(3) . . . . ?
C68 C69 C70 C01D 0.5(3) . . . . ?
C68 C69 C72 F19 95.0(2) . . . . ?
C68 C69 C72 F20 -145.9(2) . . . . ?
C68 C69 C72 F21 -23.6(3) . . . . ?
C70 C01D C71 C67 0.5(3) . . . . ?
C70 C01D C73 F22 -49.6(3) . . . . ?
C70 C01D C73 F23 -169.1(2) . . . . ?
C70 C01D C73 F24 69.3(3) . . . . ?
C70 C69 C72 F19 -82.3(2) . . . . ?
C70 C69 C72 F20 36.9(3) . . . . ?
C70 C69 C72 F21 159.1(2) . . . . ?
C71 C01D C70 C69 -0.9(3) . . . . ?
C71 C01D C73 F22 131.6(2) . . . . ?
C71 C01D C73 F23 12.2(3) . . . . ?
C71 C01D C73 F24 -109.4(2) . . . . ?
C71 C67 C68 C69 -0.8(3) . . . . ?
C72 C69 C70 C01D 177.8(2) . . . . ?
C73 C01D C70 C69 -179.67(19) . . . . ?
C73 C01D C71 C67 179.18(18) . . . . ?
C74 P3 C80 C81 62.50(16) . . . . ?
C74 P3 C80 C85 -119.54(16) . . . . ?
C74 P3 C86 C87 15.03(18) . . . . ?
C74 P3 C86 C91 -164.14(14) . . . . ?
C74 C75 C76 C77 -1.3(3) . . . . ?
C75 C74 C79 C78 1.1(3) . . . . ?
C75 C76 C77 C78 2.1(3) . . . . ?
C76 C77 C78 C79 -1.3(3) . . . . ?
C77 C78 C79 C74 -0.3(3) . . . . ?
C79 C74 C75 C76 -0.3(3) . . . . ?
C80 P3 C74 C75 -153.96(14) . . . . ?
C80 P3 C74 C79 22.68(18) . . . . ?
C80 P3 C86 C87 -92.19(16) . . . . ?
C80 P3 C86 C91 88.63(15) . . . . ?
C80 C81 C82 C83 -2.1(3) . . . . ?
C81 C80 C85 C84 -1.1(3) . . . . ?
C81 C82 C83 C84 -0.3(3) . . . . ?
C82 C83 C84 C85 2.1(3) . . . . ?
C83 C84 C85 C80 -1.4(3) . . . . ?
C85 C80 C81 C82 2.8(3) . . . . ?
C86 P3 C74 C75 97.13(15) . . . . ?
C86 P3 C74 C79 -86.23(17) . . . . ?
C86 P3 C80 C81 171.86(14) . . . . ?
C86 P3 C80 C85 -10.19(18) . . . . ?
C86 C87 C88 C89 -1.4(3) . . . . ?
C87 C86 C91 C90 1.7(3) . . . . ?
C87 C88 C89 C90 1.5(3) . . . . ?
C88 C89 C90 C91 0.1(3) . . . . ?
C89 C90 C91 C86 -1.6(3) . . . . ?
C91 C86 C87 C88 -0.2(3) . . . . ?
C92 P4 C98 C99 93.49(15) . . . . ?
C92 P4 C98 C103 -82.77(16) . . . . ?
C92 P4 C104 C105 23.52(17) . . . . ?
C92 P4 C104 C109 -152.61(14) . . . . ?
C92 C93 C94 C95 -0.8(3) . . . . ?
C93 C92 C97 C96 2.0(3) . . . . ?
C93 C94 C95 C96 1.8(3) . . . . ?
C94 C95 C96 C97 -0.9(3) . . . . ?
C95 C96 C97 C92 -1.0(3) . . . . ?
C97 C92 C93 C94 -1.1(3) . . . . ?
C98 P4 C92 C93 4.99(17) . . . . ?
C98 P4 C92 C97 -172.91(14) . . . . ?
C98 P4 C104 C105 -84.36(16) . . . . ?
C98 P4 C104 C109 99.51(15) . . . . ?
C98 C99 C100 C101 -0.4(3) . . . . ?
C99 C98 C103 C102 -1.2(3) . . . . ?
C99 C100 C101 C102 -1.3(3) . . . . ?
C100 C101 C102 C103 1.6(3) . . . . ?
C101 C102 C103 C98 -0.4(3) . . . . ?
C103 C98 C99 C100 1.6(3) . . . . ?
C104 P4 C92 C93 -105.26(15) . . . . ?
C104 P4 C92 C97 76.84(15) . . . . ?
C104 P4 C98 C99 -159.31(14) . . . . ?
C104 P4 C98 C103 24.43(17) . . . . ?
C104 C105 C106 C107 0.5(3) . . . . ?
C105 C104 C109 C108 0.0(3) . . . . ?
C105 C106 C107 C108 -0.2(3) . . . . ?
C106 C107 C108 C109 -0.2(3) . . . . ?
C107 C108 C109 C104 0.4(3) . . . . ?
C109 C104 C105 C106 -0.4(3) . . . . ?
