#------------------------------------------------------------------------------
#$Date: 2020-02-28 02:23:35 +0200 (Fri, 28 Feb 2020) $
#$Revision: 248502 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/79/4037975.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_4037975
loop_
_publ_author_name
'Tendyck, Jonas C.'
'Klöcker, Hans'
'Schürmann, Lina'
'Würthwein, Ernst-Ulrich'
'Hepp, Alexander'
'Layh, Marcus'
'Uhl, Werner'
_publ_section_title
;
 Aspects of phosphaallene chemistry - heat induced formation of
 1,2-dihydrophosphetes by intramolecular nucleophilic aromatic
 substitution and photochemical generation of tricyclic phosphiranes.
;
_journal_name_full               'The Journal of organic chemistry'
_journal_paper_doi               10.1021/acs.joc.9b03056
_journal_year                    2020
_chemical_formula_sum            'C81 H92 Cu2 F13 O6 P2 S2'
_chemical_formula_weight         1661.68
_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
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                99.032(2)
_cell_angle_beta                 101.061(2)
_cell_angle_gamma                114.982(2)
_cell_formula_units_Z            2
_cell_length_a                   13.8708(8)
_cell_length_b                   15.6985(9)
_cell_length_c                   21.0466(12)
_cell_measurement_reflns_used    9989
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.061
_cell_measurement_theta_min      2.558
_cell_volume                     3928.3(4)
_computing_cell_refinement       'Bruker SAINT+'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            53021
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.000
_diffrn_reflns_theta_min         2.558
_diffrn_source                   microsource
_exptl_absorpt_coefficient_mu    0.718
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6824
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_description       block
_exptl_crystal_F_000             1726
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.250
_refine_diff_density_max         1.560
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1002
_refine_ls_number_reflns         20544
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0689P)²+7.8533P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1535
_refine_ls_wR_factor_ref         0.1597
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17229
_reflns_number_total             20544
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jo9b03056_si_001.cif
_cod_data_source_block           sad_a_compound_9b
_cod_database_code               4037975
_shelx_shelxl_version_number     2014/7
_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_min   0.782
_shelx_estimated_absorpt_t_max   0.841
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 0.14231(2) 0.46185(2) 0.45302(2) 0.01593(7) Uani 1 1 d . . . . .
O1 O 0.04423(14) 0.39534(13) 0.50953(9) 0.0207(3) Uani 1 1 d . . . . .
S1 S -0.07496(5) 0.36086(4) 0.49270(3) 0.01388(11) Uani 1 1 d . . . . .
O2 O -0.10652(16) 0.42007(13) 0.53561(9) 0.0203(3) Uani 1 1 d . . . . .
O3 O -0.13118(15) 0.33088(13) 0.42227(8) 0.0209(3) Uani 1 1 d . . . . .
C1 C -0.1256(2) 0.24845(18) 0.51947(12) 0.0204(5) Uani 1 1 d . . . . .
F1 F -0.08282(15) 0.26580(12) 0.58512(8) 0.0283(3) Uani 1 1 d . . . . .
F2 F -0.23556(14) 0.20756(13) 0.50644(9) 0.0330(4) Uani 1 1 d . . . . .
F3 F -0.10047(18) 0.18477(12) 0.48709(9) 0.0359(4) Uani 1 1 d . . . . .
P1 P 0.19845(5) 0.41118(4) 0.37250(3) 0.01328(11) Uani 1 1 d . . . . .
C200 C 0.31984(19) 0.39489(17) 0.40377(12) 0.0161(4) Uani 1 1 d . . . . .
C201 C 0.3631(2) 0.3555(2) 0.35261(13) 0.0232(5) Uani 1 1 d . . . . .
H20A H 0.4292 0.3518 0.3756 0.028 Uiso 1 1 calc R U . . .
H20B H 0.3826 0.3987 0.3231 0.028 Uiso 1 1 calc R U . . .
H20C H 0.3057 0.2901 0.3257 0.028 Uiso 1 1 calc R U . . .
C300 C 0.3642(2) 0.41188(18) 0.46995(12) 0.0189(4) Uani 1 1 d . . . . .
H300 H 0.4208 0.3936 0.4824 0.023 Uiso 1 1 calc R U . . .
C301 C 0.33463(19) 0.45588(18) 0.52542(12) 0.0187(4) Uani 1 1 d . . . . .
C302 C 0.3063(2) 0.4095(2) 0.57517(13) 0.0252(5) Uani 1 1 d . . . . .
H302 H 0.3062 0.3486 0.5737 0.030 Uiso 1 1 calc R U . . .
C303 C 0.2782(2) 0.4517(2) 0.62723(14) 0.0304(6) Uani 1 1 d . . . . .
H303 H 0.2581 0.4190 0.6606 0.037 Uiso 1 1 calc R U . . .
C304 C 0.2793(2) 0.5406(2) 0.63059(13) 0.0279(6) Uani 1 1 d . . . . .
H304 H 0.2585 0.5681 0.6657 0.034 Uiso 1 1 calc R U . . .
C305 C 0.3105(2) 0.5899(2) 0.58307(13) 0.0232(5) Uani 1 1 d . . . . .
H305 H 0.3133 0.6520 0.5861 0.028 Uiso 1 1 calc R U . . .
C306 C 0.33787(19) 0.54775(18) 0.53065(12) 0.0195(4) Uani 1 1 d . . . . .
H306 H 0.3593 0.5818 0.4976 0.023 Uiso 1 1 calc R U . . .
C11 C 0.10741(19) 0.30627(16) 0.29744(11) 0.0147(4) Uani 1 1 d . . . . .
C12 C 0.03761(19) 0.21126(17) 0.28189(12) 0.0170(4) Uani 1 1 d . . . . .
H12 H 0.0018 0.1814 0.2352 0.020 Uiso 1 1 calc R U . . .
C13 C 0.0062(2) 0.14344(17) 0.32624(13) 0.0191(4) Uani 1 1 d . . . . .
C131 C 0.0806(2) 0.18888(19) 0.39862(13) 0.0236(5) Uani 1 1 d . . . . .
H13A H 0.1574 0.2055 0.3995 0.028 Uiso 1 1 calc R U . . .
H13B H 0.0554 0.1422 0.4252 0.028 Uiso 1 1 calc R U . . .
H13C H 0.0767 0.2481 0.4176 0.028 Uiso 1 1 calc R U . . .
C132 C 0.0132(3) 0.05165(19) 0.29529(15) 0.0270(5) Uani 1 1 d . . . . .
H13D H -0.0346 0.0232 0.2488 0.032 Uiso 1 1 calc R U . . .
H13E H -0.0116 0.0041 0.3213 0.032 Uiso 1 1 calc R U . . .
H13F H 0.0901 0.0691 0.2960 0.032 Uiso 1 1 calc R U . . .
C133 C -0.1150(2) 0.1159(2) 0.32456(15) 0.0269(5) Uani 1 1 d . . . . .
H13G H -0.1198 0.1745 0.3436 0.032 Uiso 1 1 calc R U . . .
H13H H -0.1398 0.0689 0.3510 0.032 Uiso 1 1 calc R U . . .
H13I H -0.1624 0.0866 0.2780 0.032 Uiso 1 1 calc R U . . .
C14 C 0.21625(19) 0.46130(16) 0.29999(11) 0.0152(4) Uani 1 1 d . . . . .
C15 C 0.26878(19) 0.54582(16) 0.27980(12) 0.0153(4) Uani 1 1 d . . . . .
C151 C 0.35342(19) 0.64333(17) 0.32953(12) 0.0173(4) Uani 1 1 d . . . . .
C152 C 0.3988(2) 0.72471(19) 0.29516(14) 0.0256(5) Uani 1 1 d . . . . .
H15A H 0.4373 0.7081 0.2647 0.031 Uiso 1 1 calc R U . . .
H15B H 0.4510 0.7860 0.3292 0.031 Uiso 1 1 calc R U . . .
H15C H 0.3373 0.7321 0.2695 0.031 Uiso 1 1 calc R U . . .
C153 C 0.2975(2) 0.67358(19) 0.37855(13) 0.0243(5) Uani 1 1 d . . . . .
H15D H 0.2374 0.6835 0.3537 0.029 Uiso 1 1 calc R U . . .
H15E H 0.3524 0.7344 0.4123 0.029 Uiso 1 1 calc R U . . .
H15F H 0.2669 0.6221 0.4009 0.029 Uiso 1 1 calc R U . . .
C154 C 0.4512(2) 0.63242(19) 0.36817(14) 0.0246(5) Uani 1 1 d . . . . .
H15G H 0.4240 0.5816 0.3915 0.029 Uiso 1 1 calc R U . . .
H15H H 0.5049 0.6945 0.4011 0.029 Uiso 1 1 calc R U . . .
H15I H 0.4873 0.6142 0.3366 0.029 Uiso 1 1 calc R U . . .
C16 C 0.2381(2) 0.53374(17) 0.21015(12) 0.0188(4) Uani 1 1 d . . . . .
H16 H 0.2720 0.5892 0.1940 0.023 Uiso 1 1 calc R U . . .
C17 C 0.1605(2) 0.44503(18) 0.16272(12) 0.0191(4) Uani 1 1 d . . . . .
C171 C 0.1330(2) 0.4363(2) 0.08702(13) 0.0239(5) Uani 1 1 d . . . . .
C172 C 0.1872(3) 0.5314(2) 0.07009(15) 0.0358(7) Uani 1 1 d . . . . .
H17A H 0.2681 0.5582 0.0858 0.043 Uiso 1 1 calc R U . . .
H17B H 0.1652 0.5773 0.0920 0.043 Uiso 1 1 calc R U . . .
H17C H 0.1638 0.5208 0.0213 0.043 Uiso 1 1 calc R U . . .
C173 C 0.0042(3) 0.3940(3) 0.05596(16) 0.0391(7) Uani 1 1 d . . . . .
H17D H -0.0197 0.4400 0.0753 0.047 Uiso 1 1 calc R U . . .
H17E H -0.0348 0.3316 0.0660 0.047 Uiso 1 1 calc R U . . .
H17F H -0.0131 0.3841 0.0072 0.047 Uiso 1 1 calc R U . . .
C174 C 0.1650(3) 0.3630(2) 0.05299(15) 0.0329(6) Uani 1 1 d . . . . .
H17G H 0.1440 0.3540 0.0043 0.040 Uiso 1 1 calc R U . . .
H17H H 0.1262 0.3005 0.0630 0.040 Uiso 1 1 calc R U . . .
H17I H 0.2454 0.3875 0.0698 0.040 Uiso 1 1 calc R U . . .
C18 C 0.1088(2) 0.36253(18) 0.18496(12) 0.0191(4) Uani 1 1 d . . . . .
H18 H 0.0553 0.3017 0.1543 0.023 Uiso 1 1 calc R U . . .
C19 C 0.13848(19) 0.37260(16) 0.25349(12) 0.0158(4) Uani 1 1 d . . . . .
Cu2 Cu 0.63483(2) 0.94954(2) 0.95423(2) 0.02037(8) Uani 1 1 d . . . . .
O4 O 0.52120(19) 0.8914(2) 1.00251(13) 0.0450(6) Uani 1 1 d . . . . .
S2 S 0.40316(5) 0.85822(4) 0.99023(3) 0.01902(12) Uani 1 1 d . . . . .
O5 O 0.3787(2) 0.92139(17) 1.03411(11) 0.0385(5) Uani 1 1 d . . . . .
O6 O 0.3386(2) 0.82355(16) 0.92189(10) 0.0365(5) Uani 1 1 d . . . . .
C2 C 0.3604(3) 0.7524(2) 1.02307(14) 0.0307(6) Uani 1 1 d . . . . .
F4 F 0.25344(19) 0.71460(18) 1.01796(12) 0.0640(7) Uani 1 1 d . . . . .
F5 F 0.3759(3) 0.68432(15) 0.98798(11) 0.0666(8) Uani 1 1 d . . . . .
F6 F 0.41549(17) 0.77388(13) 1.08702(9) 0.0368(4) Uani 1 1 d . . . . .
P2 P 0.70290(5) 0.90929(4) 0.87727(3) 0.01467(11) Uani 1 1 d . . . . .
C400 C 0.82786(19) 0.89790(17) 0.90812(12) 0.0175(4) Uani 1 1 d . . . . .
C401 C 0.8828(2) 0.8770(2) 0.85707(13) 0.0236(5) Uani 1 1 d . . . . .
H40A H 0.9463 0.8692 0.8792 0.028 Uiso 1 1 calc R U . . .
H40B H 0.9084 0.9313 0.8365 0.028 Uiso 1 1 calc R U . . .
H40C H 0.8294 0.8168 0.8223 0.028 Uiso 1 1 calc R U . . .
C500 C 0.8659(2) 0.90352(18) 0.97317(13) 0.0202(5) Uani 1 1 d . . . . .
H500 H 0.9309 0.8958 0.9848 0.024 Uiso 1 1 calc R U . . .
C501 C 0.8200(2) 0.9201(2) 1.02899(13) 0.0239(5) Uani 1 1 d . . . . .
C502 C 0.7875(3) 0.8488(2) 1.06426(15) 0.0339(6) Uani 1 1 d . . . . .
H502 H 0.7958 0.7919 1.0522 0.041 Uiso 1 1 calc R U . . .
C503 C 0.7433(3) 0.8610(3) 1.11669(16) 0.0422(8) Uani 1 1 d . . . . .
H503 H 0.7199 0.8118 1.1397 0.051 Uiso 1 1 calc R U . . .
C504 C 0.7333(3) 0.9445(3) 1.13551(15) 0.0416(8) Uani 1 1 d . . . . .
H504 H 0.7030 0.9525 1.1715 0.050 Uiso 1 1 calc R U . . .
C505 C 0.7670(3) 1.0164(3) 1.10254(15) 0.0351(7) Uani 1 1 d . . . . .
H505 H 0.7608 1.0740 1.1162 0.042 Uiso 1 1 calc R U . . .
C506 C 0.8103(2) 1.0044(2) 1.04884(14) 0.0272(5) Uani 1 1 d . . . . .
H506 H 0.8333 1.0543 1.0257 0.033 Uiso 1 1 calc R U . . .
C21 C 0.61482(18) 0.80723(17) 0.80043(11) 0.0142(4) Uani 1 1 d . . . . .
C22 C 0.54615(19) 0.71207(17) 0.78416(11) 0.0155(4) Uani 1 1 d . . . . .
H22 H 0.5097 0.6829 0.7375 0.019 Uiso 1 1 calc R U . . .
C23 C 0.5168(2) 0.64302(17) 0.82809(12) 0.0170(4) Uani 1 1 d . . . . .
C231 C 0.5330(3) 0.5555(2) 0.79908(14) 0.0267(5) Uani 1 1 d . . . . .
H23A H 0.4875 0.5253 0.7521 0.032 Uiso 1 1 calc R U . . .
H23B H 0.5104 0.5077 0.8252 0.032 Uiso 1 1 calc R U . . .
H23C H 0.6114 0.5777 0.8014 0.032 Uiso 1 1 calc R U . . .
C232 C 0.3938(2) 0.6075(2) 0.82442(14) 0.0253(5) Uani 1 1 d . . . . .
H23D H 0.3829 0.6631 0.8427 0.030 Uiso 1 1 calc R U . . .
H23E H 0.3717 0.5599 0.8507 0.030 Uiso 1 1 calc R U . . .
H23F H 0.3482 0.5768 0.7775 0.030 Uiso 1 1 calc R U . . .
C233 C 0.5867(2) 0.68993(19) 0.90121(12) 0.0217(5) Uani 1 1 d . . . . .
H23G H 0.6654 0.7138 0.9039 0.026 Uiso 1 1 calc R U . . .
H23H H 0.5650 0.6416 0.9270 0.026 Uiso 1 1 calc R U . . .
H23I H 0.5746 0.7446 0.9198 0.026 Uiso 1 1 calc R U . . .
C24 C 0.72293(19) 0.96420(17) 0.80730(12) 0.0165(4) Uani 1 1 d . . . . .
C25 C 0.7783(2) 1.05022(17) 0.78958(13) 0.0188(4) Uani 1 1 d . . . . .
C251 C 0.8654(2) 1.14782(18) 0.83858(14) 0.0222(5) Uani 1 1 d . . . . .
C252 C 0.8810(2) 1.1416(2) 0.91166(15) 0.0300(6) Uani 1 1 d . . . . .
H25A H 0.8102 1.1227 0.9223 0.036 Uiso 1 1 calc R U . . .
H25B H 0.9367 1.2054 0.9419 0.036 Uiso 1 1 calc R U . . .
H25C H 0.9061 1.0929 0.9175 0.036 Uiso 1 1 calc R U . . .
C253 C 0.9772(2) 1.1770(2) 0.82345(16) 0.0310(6) Uani 1 1 d . . . . .
H25D H 1.0001 1.1266 0.8280 0.037 Uiso 1 1 calc R U . . .
H25E H 1.0333 1.2393 0.8552 0.037 Uiso 1 1 calc R U . . .
H25F H 0.9697 1.1837 0.7775 0.037 Uiso 1 1 calc R U . . .
C254 C 0.8297(3) 1.2267(2) 0.83187(17) 0.0331(6) Uani 1 1 d . . . . .
H25G H 0.8232 1.2345 0.7862 0.040 Uiso 1 1 calc R U . . .
H25H H 0.8852 1.2886 0.8642 0.040 Uiso 1 1 calc R U . . .
H25I H 0.7577 1.2074 0.8409 0.040 Uiso 1 1 calc R U . . .
C26 C 0.7511(2) 1.04151(19) 0.72027(13) 0.0217(5) Uani 1 1 d . . . . .
H26 H 0.7878 1.0981 0.7059 0.026 Uiso 1 1 calc R U . . .
C27 C 0.6734(2) 0.95526(19) 0.67059(13) 0.0206(5) Uani 1 1 d . . . . .
C271 C 0.6540(2) 0.9570(2) 0.59686(14) 0.0276(6) Uani 1 1 d . . . . .
C272 C 0.6205(3) 1.0375(3) 0.58699(18) 0.0419(8) Uani 1 1 d . . . . .
H27A H 0.6082 1.0386 0.5398 0.050 Uiso 1 1 calc R U . . .
H27B H 0.6801 1.1009 0.6153 0.050 Uiso 1 1 calc R U . . .
H27C H 0.5521 1.0238 0.5996 0.050 Uiso 1 1 calc R U . . .
C273 C 0.5623(4) 0.8621(3) 0.55043(17) 0.0636(13) Uani 1 1 d . . . . .
H27D H 0.5807 0.8093 0.5557 0.076 Uiso 1 1 calc R U . . .
H27E H 0.5537 0.8662 0.5039 0.076 Uiso 1 1 calc R U . . .
H27F H 0.4926 0.8488 0.5614 0.076 Uiso 1 1 calc R U . . .
C274 C 0.7619(3) 0.9833(3) 0.57829(18) 0.0485(9) Uani 1 1 d . . . . .
H27G H 0.7817 0.9305 0.5794 0.058 Uiso 1 1 calc R U . . .
H27H H 0.8213 1.0437 0.6105 0.058 Uiso 1 1 calc R U . . .
H27I H 0.7522 0.9927 0.5330 0.058 Uiso 1 1 calc R U . . .
C28 C 0.6194(2) 0.87094(18) 0.69062(12) 0.0190(4) Uani 1 1 d . . . . .
H28 H 0.5660 0.8114 0.6586 0.023 Uiso 1 1 calc R U . . .
C29 C 0.64632(19) 0.87677(17) 0.75871(12) 0.0164(4) Uani 1 1 d . . . . .
C31 C 0.5506(3) -0.0184(2) 0.24558(15) 0.0314(6) Uani 1 1 d . . . . .
F31 F 0.5051(3) -0.11631(15) 0.22889(12) 0.0651(8) Uani 1 1 d . . . . .
C32 C 0.6005(2) 0.0320(2) 0.31214(14) 0.0263(5) Uani 1 1 d . . . . .
F32 F 0.60420(19) -0.01814(16) 0.35867(10) 0.0450(5) Uani 1 1 d . . . . .
C33 C 0.6489(2) 0.1316(2) 0.33147(14) 0.0292(6) Uani 1 1 d . . . . .
H33 H 0.6830 0.1663 0.3776 0.035 Uiso 1 1 calc R U . . .
C34 C 0.6473(2) 0.1810(2) 0.28246(16) 0.0308(6) Uani 1 1 d . . . . .
H34 H 0.6808 0.2502 0.2950 0.037 Uiso 1 1 calc R U . . .
C35 C 0.5970(2) 0.1300(2) 0.21542(15) 0.0281(6) Uani 1 1 d . . . . .
H35 H 0.5964 0.1643 0.1821 0.034 Uiso 1 1 calc R U . . .
C36 C 0.5476(3) 0.0292(2) 0.19673(14) 0.0309(6) Uani 1 1 d . . . . .
H36 H 0.5122 -0.0062 0.1508 0.037 Uiso 1 1 calc R U . . .
C41 C 0.0986(2) 0.5011(2) 0.81527(14) 0.0287(6) Uani 1 1 d . . . . .
F41 F 0.1050(2) 0.45232(17) 0.86238(10) 0.0488(5) Uani 1 1 d . . . . .
C42 C 0.0398(3) 0.4485(2) 0.74967(15) 0.0308(6) Uani 1 1 d . . . . .
F42 F -0.0107(2) 0.34981(15) 0.73439(11) 0.0574(6) Uani 1 1 d . . . . .
C43 C 0.0321(2) 0.4950(2) 0.70044(14) 0.0300(6) Uani 1 1 d . . . . .
H43 H -0.0081 0.4586 0.6552 0.036 Uiso 1 1 calc R U . . .
C44 C 0.0839(2) 0.5957(2) 0.71772(15) 0.0289(6) Uani 1 1 d . . . . .
H44 H 0.0794 0.6289 0.6841 0.035 Uiso 1 1 calc R U . . .
C45 C 0.1419(2) 0.6482(2) 0.78339(16) 0.0318(6) Uani 1 1 d . . . . .
H45 H 0.1767 0.7174 0.7949 0.038 Uiso 1 1 calc R U . . .
C46 C 0.1498(2) 0.6008(2) 0.83282(14) 0.0309(6) Uani 1 1 d . . . . .
H46 H 0.1901 0.6370 0.8782 0.037 Uiso 1 1 calc R U . . .
C51 C 0.4108(3) 0.4387(3) 0.94501(19) 0.0433(8) Uani 1 1 d . . . . .
H51 H 0.3493 0.3960 0.9065 0.052 Uiso 0.5 1 d . U P . .
C52 C 0.3997(3) 0.5036(3) 0.99189(19) 0.0429(8) Uani 1 1 d . . . . .
H52 H 0.3309 0.5065 0.9862 0.052 Uiso 1 1 calc R U . . .
C53 C 0.4900(3) 0.5645(3) 1.04716(19) 0.0434(8) Uani 1 1 d . . . . .
H53 H 0.4839 0.6106 1.0803 0.052 Uiso 0.5 1 d . U P . .
F51 F 0.3222(4) 0.3796(3) 0.8904(3) 0.0563(12) Uani 0.5 1 d . . P . .
F53 F 0.4853(4) 0.6258(4) 1.0949(2) 0.0565(12) Uani 0.5 1 d . . P . .
C61 C 0.1100(3) 0.2158(3) 0.6679(2) 0.0497(9) Uani 1 1 d . . . . .
H61 H 0.0497 0.2310 0.6673 0.060 Uiso 1 1 calc R U . . .
C62 C 0.2012(4) 0.2566(3) 0.7239(2) 0.0559(11) Uani 1 1 d . . . . .
C63 C 0.2874(4) 0.2356(4) 0.7248(3) 0.0709(15) Uani 1 1 d . . . . .
C64 C 0.2836(4) 0.1726(4) 0.6711(3) 0.0741(16) Uani 1 1 d . . . . .
H64 H 0.3438 0.1572 0.6723 0.089 Uiso 1 1 calc R U . . .
C65 C 0.1941(5) 0.1311(4) 0.6155(3) 0.0728(16) Uani 1 1 d . . . . .
C66 C 0.1066(4) 0.1541(3) 0.6135(3) 0.0592(11) Uani 1 1 d . . . . .
H62 H 0.2058 0.3016 0.7632 0.071 Uiso 0.5 1 d . U P . .
H63 H 0.3516 0.2647 0.7629 0.071 Uiso 0.5 1 d . U P . .
H65 H 0.1889 0.0850 0.5762 0.071 Uiso 0.5 1 d . U P . .
H66 H 0.0433 0.1256 0.5740 0.071 Uiso 0.5 1 d . U P . .
F62 F 0.2148(4) 0.3151(5) 0.7780(3) 0.0708(15) Uani 0.5 1 d . . P . .
F63 F 0.3744(4) 0.2647(6) 0.7732(3) 0.092(2) Uani 0.5 1 d . . P . .
F65 F 0.1979(7) 0.0705(6) 0.5706(4) 0.110(3) Uani 0.5 1 d . . P . .
F66 F 0.0250(5) 0.1031(5) 0.5629(3) 0.0824(18) Uani 0.5 1 d . . P . .
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'
S S 0.1246 0.1234 '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
O1 Cu1 O2 93.47(7) . 2_566 ?
O1 Cu1 P1 134.50(6) . . ?
O2 Cu1 P1 126.50(5) 2_566 . ?
S1 O1 Cu1 124.53(11) . . ?
O3 S1 O2 116.33(11) . . ?
O3 S1 O1 115.21(11) . . ?
O2 S1 O1 113.34(11) . . ?
O3 S1 C1 104.64(11) . . ?
O2 S1 C1 101.71(11) . . ?
O1 S1 C1 103.15(11) . . ?
S1 O2 Cu1 145.13(11) . 2_566 ?
F3 C1 F1 108.7(2) . . ?
F3 C1 F2 108.0(2) . . ?
F1 C1 F2 107.6(2) . . ?
F3 C1 S1 111.02(17) . . ?
F1 C1 S1 111.36(17) . . ?
F2 C1 S1 109.96(17) . . ?
C200 P1 C14 107.46(10) . . ?
C200 P1 C11 105.96(10) . . ?
C14 P1 C11 74.72(10) . . ?
C200 P1 Cu1 112.44(8) . . ?
C14 P1 Cu1 125.32(7) . . ?
C11 P1 Cu1 124.87(7) . . ?
C300 C200 C201 121.5(2) . . ?
C300 C200 P1 121.01(18) . . ?
C201 C200 P1 117.34(17) . . ?
C200 C201 H20A 109.5 . . ?
C200 C201 H20B 109.5 . . ?
H20A C201 H20B 109.5 . . ?
C200 C201 H20C 109.5 . . ?
H20A C201 H20C 109.5 . . ?
H20B C201 H20C 109.5 . . ?
C200 C300 C301 127.1(2) . . ?
C200 C300 H300 116.4 . . ?
C301 C300 H300 116.4 . . ?
C302 C301 C306 118.1(2) . . ?
C302 C301 C300 121.0(2) . . ?
C306 C301 C300 120.8(2) . . ?
C301 C302 C303 120.5(3) . . ?
C301 C302 H302 119.8 . . ?
C303 C302 H302 119.8 . . ?
C304 C303 C302 120.5(3) . . ?
C304 C303 H303 119.8 . . ?
C302 C303 H303 119.8 . . ?
C303 C304 C305 120.3(3) . . ?
C303 C304 H304 119.8 . . ?
C305 C304 H304 119.8 . . ?
C304 C305 C306 119.4(3) . . ?
C304 C305 H305 120.3 . . ?
C306 C305 H305 120.3 . . ?
C305 C306 C301 121.1(2) . . ?
C305 C306 H306 119.5 . . ?
C301 C306 H306 119.5 . . ?
C12 C11 C19 130.3(2) . . ?
C12 C11 P1 140.03(18) . . ?
C19 C11 P1 89.64(14) . . ?
C11 C12 C13 130.5(2) . . ?
C11 C12 H12 114.7 . . ?
C13 C12 H12 114.7 . . ?
C12 C13 C131 113.1(2) . . ?
C12 C13 C132 107.4(2) . . ?
C131 C13 C132 110.1(2) . . ?
C12 C13 C133 107.0(2) . . ?
C131 C13 C133 109.8(2) . . ?
C132 C13 C133 109.3(2) . . ?
C13 C131 H13A 109.5 . . ?
C13 C131 H13B 109.5 . . ?
H13A C131 H13B 109.5 . . ?
C13 C131 H13C 109.5 . . ?
H13A C131 H13C 109.5 . . ?
H13B C131 H13C 109.5 . . ?
C13 C132 H13D 109.5 . . ?
C13 C132 H13E 109.5 . . ?
H13D C132 H13E 109.5 . . ?
C13 C132 H13F 109.5 . . ?
H13D C132 H13F 109.5 . . ?
H13E C132 H13F 109.5 . . ?
C13 C133 H13G 109.5 . . ?
C13 C133 H13H 109.5 . . ?
H13G C133 H13H 109.5 . . ?
C13 C133 H13I 109.5 . . ?
H13G C133 H13I 109.5 . . ?
H13H C133 H13I 109.5 . . ?
C15 C14 C19 121.6(2) . . ?
C15 C14 P1 144.86(19) . . ?
C19 C14 P1 93.42(15) . . ?
C14 C15 C16 114.8(2) . . ?
C14 C15 C151 122.6(2) . . ?
C16 C15 C151 122.7(2) . . ?
C15 C151 C152 112.6(2) . . ?
C15 C151 C154 109.16(19) . . ?
C152 C151 C154 108.2(2) . . ?
C15 C151 C153 108.93(19) . . ?
C152 C151 C153 107.9(2) . . ?
C154 C151 C153 110.0(2) . . ?
C151 C152 H15A 109.5 . . ?
C151 C152 H15B 109.5 . . ?
H15A C152 H15B 109.5 . . ?
C151 C152 H15C 109.5 . . ?
H15A C152 H15C 109.5 . . ?
H15B C152 H15C 109.5 . . ?
C151 C153 H15D 109.5 . . ?
C151 C153 H15E 109.5 . . ?
H15D C153 H15E 109.5 . . ?
C151 C153 H15F 109.5 . . ?
H15D C153 H15F 109.5 . . ?
H15E C153 H15F 109.5 . . ?
C151 C154 H15G 109.5 . . ?
C151 C154 H15H 109.5 . . ?
H15G C154 H15H 109.5 . . ?
C151 C154 H15I 109.5 . . ?
H15G C154 H15I 109.5 . . ?
H15H C154 H15I 109.5 . . ?
C15 C16 C17 124.3(2) . . ?
C15 C16 H16 117.8 . . ?
C17 C16 H16 117.8 . . ?
C18 C17 C16 119.2(2) . . ?
C18 C17 C171 119.2(2) . . ?
C16 C17 C171 121.6(2) . . ?
C172 C171 C174 110.6(2) . . ?
C172 C171 C17 113.9(2) . . ?
C174 C171 C17 108.6(2) . . ?
C172 C171 C173 106.7(2) . . ?
C174 C171 C173 106.6(2) . . ?
C17 C171 C173 110.1(2) . . ?
C171 C172 H17A 109.5 . . ?
C171 C172 H17B 109.5 . . ?
H17A C172 H17B 109.5 . . ?
C171 C172 H17C 109.5 . . ?
H17A C172 H17C 109.5 . . ?
H17B C172 H17C 109.5 . . ?
C171 C173 H17D 109.5 . . ?
C171 C173 H17E 109.5 . . ?
H17D C173 H17E 109.5 . . ?
C171 C173 H17F 109.5 . . ?
H17D C173 H17F 109.5 . . ?
H17E C173 H17F 109.5 . . ?
C171 C174 H17G 109.5 . . ?
C171 C174 H17H 109.5 . . ?
H17G C174 H17H 109.5 . . ?
C171 C174 H17I 109.5 . . ?
H17G C174 H17I 109.5 . . ?
H17H C174 H17I 109.5 . . ?
C19 C18 C17 117.5(2) . . ?
C19 C18 H18 121.3 . . ?
C17 C18 H18 121.3 . . ?
C18 C19 C14 122.6(2) . . ?
C18 C19 C11 135.3(2) . . ?
C14 C19 C11 102.07(19) . . ?
O4 Cu2 O5 92.79(11) . 2_677 ?
O4 Cu2 P2 141.81(9) . . ?
O5 Cu2 P2 120.15(7) 2_677 . ?
S2 O4 Cu2 136.30(16) . . ?
O6 S2 O5 116.13(15) . . ?
O6 S2 O4 116.36(15) . . ?
O5 S2 O4 112.62(17) . . ?
O6 S2 C2 105.46(13) . . ?
O5 S2 C2 101.38(14) . . ?
O4 S2 C2 102.26(15) . . ?
S2 O5 Cu2 142.40(15) . 2_677 ?
F4 C2 F5 107.1(3) . . ?
F4 C2 F6 108.2(3) . . ?
F5 C2 F6 108.6(3) . . ?
F4 C2 S2 110.2(2) . . ?
F5 C2 S2 110.4(2) . . ?
F6 C2 S2 112.18(19) . . ?
C400 P2 C24 105.89(11) . . ?
C400 P2 C21 107.04(10) . . ?
C24 P2 C21 74.92(10) . . ?
C400 P2 Cu2 115.07(8) . . ?
C24 P2 Cu2 124.83(8) . . ?
C21 P2 Cu2 122.11(7) . . ?
C400 P2 C29 112.67(10) . . ?
C24 P2 C29 36.25(9) . . ?
C21 P2 C29 38.75(9) . . ?
Cu2 P2 C29 132.26(6) . . ?
C500 C400 C401 121.6(2) . . ?
C500 C400 P2 121.26(18) . . ?
C401 C400 P2 117.03(18) . . ?
C400 C401 H40A 109.5 . . ?
C400 C401 H40B 109.5 . . ?
H40A C401 H40B 109.5 . . ?
C400 C401 H40C 109.5 . . ?
H40A C401 H40C 109.5 . . ?
H40B C401 H40C 109.5 . . ?
C400 C500 C501 128.5(2) . . ?
C400 C500 H500 115.7 . . ?
C501 C500 H500 115.7 . . ?
C506 C501 C502 119.0(3) . . ?
C506 C501 C500 122.6(3) . . ?
C502 C501 C500 118.4(3) . . ?
C503 C502 C501 120.3(3) . . ?
C503 C502 H502 119.8 . . ?
C501 C502 H502 119.8 . . ?
C504 C503 C502 120.1(3) . . ?
C504 C503 H503 119.9 . . ?
C502 C503 H503 119.9 . . ?
C505 C504 C503 120.5(3) . . ?
C505 C504 H504 119.8 . . ?
C503 C504 H504 119.8 . . ?
C504 C505 C506 120.0(3) . . ?
C504 C505 H505 120.0 . . ?
C506 C505 H505 120.0 . . ?
C501 C506 C505 120.0(3) . . ?
C501 C506 H506 120.0 . . ?
C505 C506 H506 120.0 . . ?
C22 C21 C29 131.6(2) . . ?
C22 C21 P2 138.65(18) . . ?
C29 C21 P2 89.63(15) . . ?
C21 C22 C23 130.3(2) . . ?
C21 C22 H22 114.9 . . ?
C23 C22 H22 114.9 . . ?
C22 C23 C233 113.1(2) . . ?
C22 C23 C231 107.77(19) . . ?
C233 C23 C231 109.8(2) . . ?
C22 C23 C232 107.94(19) . . ?
C233 C23 C232 109.0(2) . . ?
C231 C23 C232 109.1(2) . . ?
C23 C231 H23A 109.5 . . ?
C23 C231 H23B 109.5 . . ?
H23A C231 H23B 109.5 . . ?
C23 C231 H23C 109.5 . . ?
H23A C231 H23C 109.5 . . ?
H23B C231 H23C 109.5 . . ?
C23 C232 H23D 109.5 . . ?
C23 C232 H23E 109.5 . . ?
H23D C232 H23E 109.5 . . ?
C23 C232 H23F 109.5 . . ?
H23D C232 H23F 109.5 . . ?
H23E C232 H23F 109.5 . . ?
C23 C233 H23G 109.5 . . ?
C23 C233 H23H 109.5 . . ?
H23G C233 H23H 109.5 . . ?
C23 C233 H23I 109.5 . . ?
H23G C233 H23I 109.5 . . ?
H23H C233 H23I 109.5 . . ?
C25 C24 C29 121.6(2) . . ?
C25 C24 P2 145.0(2) . . ?
C29 C24 P2 93.37(16) . . ?
C24 C25 C26 114.7(2) . . ?
C24 C25 C251 125.3(2) . . ?
C26 C25 C251 119.9(2) . . ?
C25 C251 C254 110.2(2) . . ?
C25 C251 C253 109.4(2) . . ?
C254 C251 C253 109.6(2) . . ?
C25 C251 C252 111.4(2) . . ?
C254 C251 C252 108.0(2) . . ?
C253 C251 C252 108.2(2) . . ?
C251 C252 H25A 109.5 . . ?
C251 C252 H25B 109.5 . . ?
H25A C252 H25B 109.5 . . ?
C251 C252 H25C 109.5 . . ?
H25A C252 H25C 109.5 . . ?
H25B C252 H25C 109.5 . . ?
C251 C253 H25D 109.5 . . ?
C251 C253 H25E 109.5 . . ?
H25D C253 H25E 109.5 . . ?
C251 C253 H25F 109.5 . . ?
H25D C253 H25F 109.5 . . ?
H25E C253 H25F 109.5 . . ?
C251 C254 H25G 109.5 . . ?
C251 C254 H25H 109.5 . . ?
H25G C254 H25H 109.5 . . ?
C251 C254 H25I 109.5 . . ?
H25G C254 H25I 109.5 . . ?
H25H C254 H25I 109.5 . . ?
C25 C26 C27 124.9(2) . . ?
C25 C26 H26 117.6 . . ?
C27 C26 H26 117.6 . . ?
C28 C27 C26 118.5(2) . . ?
C28 C27 C271 122.8(2) . . ?
C26 C27 C271 118.7(2) . . ?
C273 C271 C274 110.9(3) . . ?
C273 C271 C27 112.4(2) . . ?
C274 C271 C27 109.4(2) . . ?
C273 C271 C272 107.4(3) . . ?
C274 C271 C272 107.1(3) . . ?
C27 C271 C272 109.5(2) . . ?
C271 C272 H27A 109.5 . . ?
C271 C272 H27B 109.5 . . ?
H27A C272 H27B 109.5 . . ?
C271 C272 H27C 109.5 . . ?
H27A C272 H27C 109.5 . . ?
H27B C272 H27C 109.5 . . ?
C271 C273 H27D 109.5 . . ?
C271 C273 H27E 109.5 . . ?
H27D C273 H27E 109.5 . . ?
C271 C273 H27F 109.5 . . ?
H27D C273 H27F 109.5 . . ?
H27E C273 H27F 109.5 . . ?
C271 C274 H27G 109.5 . . ?
C271 C274 H27H 109.5 . . ?
H27G C274 H27H 109.5 . . ?
C271 C274 H27I 109.5 . . ?
H27G C274 H27I 109.5 . . ?
H27H C274 H27I 109.5 . . ?
C29 C28 C27 118.0(2) . . ?
C29 C28 H28 121.0 . . ?
C27 C28 H28 121.0 . . ?
C28 C29 C24 122.3(2) . . ?
C28 C29 C21 135.8(2) . . ?
C24 C29 C21 101.9(2) . . ?
C28 C29 P2 172.45(18) . . ?
C24 C29 P2 50.38(12) . . ?
C21 C29 P2 51.62(11) . . ?
F31 C31 C36 120.2(3) . . ?
F31 C31 C32 118.7(3) . . ?
C36 C31 C32 121.1(3) . . ?
F32 C32 C33 120.1(3) . . ?
F32 C32 C31 119.1(3) . . ?
C33 C32 C31 120.8(3) . . ?
C32 C33 C34 118.7(3) . . ?
C32 C33 H33 120.6 . . ?
C34 C33 H33 120.6 . . ?
C35 C34 C33 120.3(3) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C36 C35 C34 120.3(3) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C31 C36 C35 118.7(3) . . ?
C31 C36 H36 120.6 . . ?
C35 C36 H36 120.6 . . ?
F41 C41 C46 120.4(3) . . ?
F41 C41 C42 118.8(3) . . ?
C46 C41 C42 120.7(3) . . ?
F42 C42 C43 120.4(3) . . ?
F42 C42 C41 119.0(3) . . ?
C43 C42 C41 120.6(3) . . ?
C42 C43 C44 119.0(3) . . ?
C42 C43 H43 120.5 . . ?
C44 C43 H43 120.5 . . ?
C45 C44 C43 120.3(3) . . ?
C45 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
C44 C45 C46 120.5(3) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C41 C46 C45 118.9(3) . . ?
C41 C46 H46 120.6 . . ?
C45 C46 H46 120.6 . . ?
F51 C51 C53 121.0(4) . 2_667 ?
F51 C51 C52 118.4(4) . . ?
C53 C51 C52 120.6(4) 2_667 . ?
F51 C51 H51 1.5 . . ?
C53 C51 H51 119.6 2_667 . ?
C52 C51 H51 119.8 . . ?
C51 C52 C53 118.6(3) . . ?
C51 C52 H52 120.7 . . ?
C53 C52 H52 120.7 . . ?
F53 C53 C51 116.8(4) . 2_667 ?
F53 C53 C52 122.4(4) . . ?
C51 C53 C52 120.8(3) 2_667 . ?
F53 C53 H53 3.5 . . ?
C51 C53 H53 119.4 2_667 . ?
C52 C53 H53 119.7 . . ?
C51 F51 H51 3.5 . . ?
C53 F53 H53 9.6 . . ?
C66 C61 C62 119.3(4) . . ?
C66 C61 H61 120.4 . . ?
C62 C61 H61 120.4 . . ?
F62 C62 C63 113.7(5) . . ?
F62 C62 C61 125.7(5) . . ?
C63 C62 C61 120.6(5) . . ?
F62 C62 H62 5.1 . . ?
C63 C62 H62 118.7 . . ?
C61 C62 H62 120.7 . . ?
F63 C63 C64 111.9(6) . . ?
F63 C63 C62 127.6(7) . . ?
C64 C63 C62 120.4(5) . . ?
F63 C63 H63 7.3 . . ?
C64 C63 H63 118.5 . . ?
C62 C63 H63 121.2 . . ?
C63 C64 C65 120.0(4) . . ?
C63 C64 H64 120.0 . . ?
C65 C64 H64 120.0 . . ?
F65 C65 C64 113.9(7) . . ?
F65 C65 C66 126.0(7) . . ?
C64 C65 C66 120.1(5) . . ?
F65 C65 H65 8.2 . . ?
C64 C65 H65 121.6 . . ?
C66 C65 H65 118.3 . . ?
F66 C66 C61 126.4(5) . . ?
F66 C66 C65 113.2(6) . . ?
C61 C66 C65 119.7(5) . . ?
F66 C66 H66 10.4 . . ?
C61 C66 H66 119.8 . . ?
C65 C66 H66 120.5 . . ?
C62 F62 H62 15.8 . . ?
C63 F63 H63 20.5 . . ?
C65 F65 H65 25.8 . . ?
C66 F66 H66 30.2 . . ?
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 O1 2.0413(17) . ?
Cu1 O2 2.1032(17) 2_566 ?
Cu1 P1 2.1719(6) . ?
O1 S1 1.4529(18) . ?
S1 O3 1.4333(17) . ?
S1 O2 1.4503(17) . ?
S1 C1 1.828(2) . ?
O2 Cu1 2.1033(17) 2_566 ?
C1 F3 1.325(3) . ?
C1 F1 1.329(3) . ?
C1 F2 1.331(3) . ?
P1 C200 1.824(2) . ?
P1 C14 1.835(2) . ?
P1 C11 1.861(2) . ?
C200 C300 1.344(3) . ?
C200 C201 1.502(3) . ?
C201 H20A 0.9800 . ?
C201 H20B 0.9800 . ?
C201 H20C 0.9800 . ?
C300 C301 1.476(3) . ?
C300 H300 0.9500 . ?
C301 C302 1.392(3) . ?
C301 C306 1.410(3) . ?
C302 C303 1.395(4) . ?
C302 H302 0.9500 . ?
C303 C304 1.380(4) . ?
C303 H303 0.9500 . ?
C304 C305 1.383(4) . ?
C304 H304 0.9500 . ?
C305 C306 1.393(3) . ?
C305 H305 0.9500 . ?
C306 H306 0.9600 . ?
C11 C12 1.332(3) . ?
C11 C19 1.484(3) . ?
C12 C13 1.507(3) . ?
C12 H12 0.9500 . ?
C13 C131 1.526(4) . ?
C13 C132 1.535(3) . ?
C13 C133 1.540(4) . ?
C131 H13A 0.9800 . ?
C131 H13B 0.9800 . ?
C131 H13C 0.9800 . ?
C132 H13D 0.9800 . ?
C132 H13E 0.9800 . ?
C132 H13F 0.9800 . ?
C133 H13G 0.9800 . ?
C133 H13H 0.9800 . ?
C133 H13I 0.9800 . ?
C14 C15 1.397(3) . ?
C14 C19 1.400(3) . ?
C15 C16 1.404(3) . ?
C15 C151 1.525(3) . ?
C151 C152 1.529(3) . ?
C151 C154 1.532(3) . ?
C151 C153 1.535(3) . ?
C152 H15A 0.9800 . ?
C152 H15B 0.9800 . ?
C152 H15C 0.9800 . ?
C153 H15D 0.9800 . ?
C153 H15E 0.9800 . ?
C153 H15F 0.9800 . ?
C154 H15G 0.9800 . ?
C154 H15H 0.9800 . ?
C154 H15I 0.9800 . ?
C16 C17 1.407(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.395(3) . ?
C17 C171 1.535(3) . ?
C171 C172 1.497(4) . ?
C171 C174 1.527(4) . ?
C171 C173 1.572(4) . ?
C172 H17A 0.9800 . ?
C172 H17B 0.9800 . ?
C172 H17C 0.9800 . ?
C173 H17D 0.9800 . ?
C173 H17E 0.9800 . ?
C173 H17F 0.9800 . ?
C174 H17G 0.9800 . ?
C174 H17H 0.9800 . ?
C174 H17I 0.9800 . ?
C18 C19 1.386(3) . ?
C18 H18 0.9500 . ?
Cu2 O4 2.010(2) . ?
Cu2 O5 2.094(2) 2_677 ?
Cu2 P2 2.1641(6) . ?
O4 S2 1.447(2) . ?
S2 O6 1.420(2) . ?
S2 O5 1.438(2) . ?
S2 C2 1.809(3) . ?
O5 Cu2 2.094(2) 2_677 ?
C2 F4 1.319(4) . ?
C2 F5 1.320(4) . ?
C2 F6 1.325(3) . ?
P2 C400 1.823(2) . ?
P2 C24 1.828(2) . ?
P2 C21 1.857(2) . ?
P2 C29 2.369(2) . ?
C400 C500 1.344(3) . ?
C400 C401 1.502(3) . ?
C401 H40A 0.9800 . ?
C401 H40B 0.9800 . ?
C401 H40C 0.9800 . ?
C500 C501 1.478(4) . ?
C500 H500 0.9500 . ?
C501 C506 1.395(4) . ?
C501 C502 1.403(4) . ?
C502 C503 1.386(4) . ?
C502 H502 0.9500 . ?
C503 C504 1.381(5) . ?
C503 H503 0.9500 . ?
C504 C505 1.377(5) . ?
C504 H504 0.9500 . ?
C505 C506 1.401(4) . ?
C505 H505 0.9500 . ?
C506 H506 0.9600 . ?
C21 C22 1.330(3) . ?
C21 C29 1.483(3) . ?
C22 C23 1.511(3) . ?
C22 H22 0.9500 . ?
C23 C233 1.523(3) . ?
C23 C231 1.536(3) . ?
C23 C232 1.537(3) . ?
C231 H23A 0.9800 . ?
C231 H23B 0.9800 . ?
C231 H23C 0.9800 . ?
C232 H23D 0.9800 . ?
C232 H23E 0.9800 . ?
C232 H23F 0.9800 . ?
C233 H23G 0.9800 . ?
C233 H23H 0.9800 . ?
C233 H23I 0.9800 . ?
C24 C25 1.395(3) . ?
C24 C29 1.403(3) . ?
C25 C26 1.404(4) . ?
C25 C251 1.527(3) . ?
C251 C254 1.531(4) . ?
C251 C253 1.534(4) . ?
C251 C252 1.536(4) . ?
C252 H25A 0.9800 . ?
C252 H25B 0.9800 . ?
C252 H25C 0.9800 . ?
C253 H25D 0.9800 . ?
C253 H25E 0.9800 . ?
C253 H25F 0.9800 . ?
C254 H25G 0.9800 . ?
C254 H25H 0.9800 . ?
C254 H25I 0.9800 . ?
C26 C27 1.407(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.396(3) . ?
C27 C271 1.530(4) . ?
C271 C273 1.503(5) . ?
C271 C274 1.523(4) . ?
C271 C272 1.547(4) . ?
C272 H27A 0.9800 . ?
C272 H27B 0.9800 . ?
C272 H27C 0.9800 . ?
C273 H27D 0.9800 . ?
C273 H27E 0.9800 . ?
C273 H27F 0.9800 . ?
C274 H27G 0.9800 . ?
C274 H27H 0.9800 . ?
C274 H27I 0.9800 . ?
C28 C29 1.388(3) . ?
C28 H28 0.9500 . ?
C31 F31 1.345(3) . ?
C31 C36 1.367(4) . ?
C31 C32 1.373(4) . ?
C32 F32 1.356(3) . ?
C32 C33 1.368(4) . ?
C33 C34 1.387(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.384(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.383(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 F41 1.356(3) . ?
C41 C46 1.368(4) . ?
C41 C42 1.377(4) . ?
C42 F42 1.354(3) . ?
C42 C43 1.371(4) . ?
C43 C44 1.381(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.376(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.384(4) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C51 F51 1.361(6) . ?
C51 C53 1.377(5) 2_667 ?
C51 C52 1.383(5) . ?
C51 H51 0.9562 . ?
C52 C53 1.384(6) . ?
C52 H52 0.9600 . ?
C53 F53 1.310(5) . ?
C53 C51 1.377(5) 2_667 ?
C53 H53 0.9672 . ?
F51 H51 0.4053 . ?
F53 H53 0.3498 . ?
C61 C66 1.358(6) . ?
C61 C62 1.381(6) . ?
C61 H61 0.9600 . ?
C62 F62 1.273(7) . ?
C62 C63 1.366(6) . ?
C62 H62 0.9723 . ?
C63 F63 1.273(7) . ?
C63 C64 1.356(8) . ?
C63 H63 0.9556 . ?
C64 C65 1.362(8) . ?
C64 H64 0.9600 . ?
C65 F65 1.256(8) . ?
C65 C66 1.400(7) . ?
C65 H65 0.9779 . ?
C66 F66 1.249(7) . ?
C66 H66 0.9659 . ?
F62 H62 0.3161 . ?
F63 H63 0.3467 . ?
F65 H65 0.3196 . ?
F66 H66 0.3454 . ?
