#------------------------------------------------------------------------------
#$Date: 2019-11-10 07:51:07 +0200 (Sun, 10 Nov 2019) $
#$Revision: 225914 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/57/4515798.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_4515798
loop_
_publ_author_name
'He, Jian'
'Chen, Caiyou'
'Fu, Gregory C.'
'Peters, Jonas C.'
_publ_section_title
;
 Visible-Light-Induced, Copper-Catalyzed Three-Component Coupling of Alkyl
 Halides, Olefins, and Trifluoromethylthiolate to Generate Trifluoromethyl
 Thioethers.
;
_journal_issue                   12
_journal_name_full               'ACS catalysis'
_journal_page_first              11741
_journal_page_last               11748
_journal_paper_doi               10.1021/acscatal.8b04094
_journal_volume                  8
_journal_year                    2018
_chemical_formula_moiety         'C90 H64 Cu2 F6 P4 S2'
_chemical_formula_sum            'C90 H64 Cu2 F6 P4 S2'
_chemical_formula_weight         1574.49
_chemical_name_systematic        (BINAP)CuSCF3
_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             2017-12-11
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                101.643(4)
_cell_angle_beta                 97.123(4)
_cell_angle_gamma                109.481(4)
_cell_formula_units_Z            1
_cell_length_a                   11.1442(12)
_cell_length_b                   12.9041(13)
_cell_length_c                   13.9829(14)
_cell_measurement_reflns_used    9021
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      42.66
_cell_measurement_theta_min      2.57
_cell_volume                     1816.4(3)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            200649
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         42.105
_diffrn_reflns_theta_min         2.097
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.795
_exptl_absorpt_correction_T_max  0.7487
_exptl_absorpt_correction_T_min  0.7082
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0662 before and 0.0526 after correction. The Ratio of minimum to maximum transmission is 0.9459. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.447
_refine_diff_density_min         -0.734
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         25546
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0405
_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)+(0.0551P)²+0.8397P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1041
_refine_ls_wR_factor_ref         0.1151
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19850
_reflns_number_total             25546
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs8b04094_si_002.cif
_cod_data_source_block           p17316_cut_p53a_a
_cod_database_code               4515798
_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_max   0.897
_shelx_estimated_absorpt_t_min   0.851
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C43(H43), C12(H12), C9(H9), C16(H16), C11(H11), C35(H35), C23(H23), C28(H28),
 C44(H44), C45(H45), C6(H6), C39(H39), C22(H22), C42(H42), C21(H21), C15(H15),
 C13(H13), C29(H29), C4(H4), C33(H33), C10(H10), C19(H19), C38(H38), C5(H5),
 C25(H25), C7(H7), C3(H3), C18(H18), C24(H24), C32(H32), C17(H17), C34(H34)
;
_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
Cu1 Cu 0.52693(2) 0.58649(2) 0.12378(2) 0.01118(3) Uani 1 1 d .
S1 S 0.44776(2) 0.39086(2) 0.04598(2) 0.01207(4) Uani 1 1 d .
P1 P 0.73622(2) 0.68851(2) 0.21081(2) 0.01058(4) Uani 1 1 d .
P2 P 0.42271(2) 0.66864(2) 0.23008(2) 0.00885(4) Uani 1 1 d .
F2 F 0.48064(10) 0.20753(6) 0.07446(6) 0.02628(16) Uani 1 1 d .
F1 F 0.50247(9) 0.33298(7) 0.20941(5) 0.02414(15) Uani 1 1 d .
F3 F 0.65523(8) 0.35720(8) 0.12625(7) 0.02961(17) Uani 1 1 d .
C43 C 0.64132(12) 1.14538(9) 0.43478(9) 0.02005(19) Uani 1 1 d .
H43 H 0.6133 1.1773 0.4911 0.024 Uiso 1 1 calc R
C12 C 0.98459(12) 0.71924(10) 0.46857(8) 0.02051(19) Uani 1 1 d .
H12 H 1.0675 0.7701 0.5069 0.025 Uiso 1 1 calc R
C9 C 0.74068(10) 0.57065(9) 0.35655(8) 0.01612(15) Uani 1 1 d .
H9 H 0.6574 0.5199 0.3188 0.019 Uiso 1 1 calc R
C16 C 0.35864(11) 0.97028(9) 0.27825(9) 0.01779(17) Uani 1 1 d .
H16 H 0.3355 1.0166 0.3289 0.021 Uiso 1 1 calc R
C11 C 0.91768(13) 0.62210(11) 0.49718(9) 0.0221(2) Uani 1 1 d .
H11 H 0.9552 0.6063 0.5547 0.027 Uiso 1 1 calc R
C35 C 0.74179(10) 0.78274(9) 0.65036(7) 0.01472(15) Uani 1 1 d .
H35 H 0.7097 0.7375 0.6942 0.018 Uiso 1 1 calc R
C23 C 0.02190(10) 0.41719(11) 0.24586(9) 0.02109(19) Uani 1 1 d .
H23 H -0.0598 0.3639 0.2482 0.025 Uiso 1 1 calc R
C40 C 0.72672(10) 1.05352(8) 0.26947(8) 0.01569(15) Uani 1 1 d .
C28 C 0.47495(9) 0.64345(8) 0.42499(7) 0.01158(13) Uani 1 1 d .
H28 H 0.3944 0.5806 0.4033 0.014 Uiso 1 1 calc R
C44 C 0.67679(13) 1.20784(9) 0.36396(10) 0.0235(2) Uani 1 1 d .
H44 H 0.6717 1.2811 0.3723 0.028 Uiso 1 1 calc R
C14 C 0.40049(8) 0.79894(7) 0.21586(7) 0.01081(12) Uani 1 1 d .
C45 C 0.71841(12) 1.16282(9) 0.28341(10) 0.0218(2) Uani 1 1 d .
H45 H 0.7422 1.2053 0.2360 0.026 Uiso 1 1 calc R
C20 C 0.26303(8) 0.57403(8) 0.23958(7) 0.01094(12) Uani 1 1 d .
C6 C 1.07469(11) 0.77565(13) 0.10117(10) 0.0262(2) Uani 1 1 d .
H6 H 1.1563 0.8367 0.1154 0.031 Uiso 1 1 calc R
C36 C 0.69113(8) 0.87605(7) 0.32257(6) 0.00966(12) Uani 1 1 d .
C39 C 0.76700(11) 1.00531(10) 0.18530(9) 0.01934(18) Uani 1 1 d .
H39 H 0.7898 1.0469 0.1372 0.023 Uiso 1 1 calc R
C27 C 0.51913(8) 0.71199(7) 0.35904(6) 0.00914(12) Uani 1 1 d .
C22 C 0.12412(11) 0.38127(10) 0.22970(10) 0.0219(2) Uani 1 1 d .
H22 H 0.1121 0.3033 0.2213 0.026 Uiso 1 1 calc R
C42 C 0.64691(10) 1.03873(8) 0.42300(8) 0.01484(15) Uani 1 1 d .
H42 H 0.6223 0.9977 0.4712 0.018 Uiso 1 1 calc R
C21 C 0.24371(10) 0.45896(8) 0.22577(9) 0.01637(16) Uani 1 1 d .
H21 H 0.3126 0.4336 0.2136 0.020 Uiso 1 1 calc R
C15 C 0.36786(10) 0.86875(8) 0.29019(7) 0.01422(14) Uani 1 1 d .
H15 H 0.3518 0.8464 0.3495 0.017 Uiso 1 1 calc R
C13 C 0.92993(10) 0.74162(9) 0.38391(8) 0.01625(16) Uani 1 1 d .
H13 H 0.9759 0.8078 0.3645 0.020 Uiso 1 1 calc R
C29 C 0.54611(9) 0.66609(8) 0.51917(7) 0.01255(13) Uani 1 1 d .
H29 H 0.5146 0.6187 0.5615 0.015 Uiso 1 1 calc R
C4 C 0.92881(11) 0.59126(11) 0.00296(8) 0.01908(18) Uani 1 1 d .
H4 H 0.9102 0.5258 -0.0503 0.023 Uiso 1 1 calc R
C41 C 0.68902(9) 0.98896(7) 0.33962(7) 0.01167(13) Uani 1 1 d .
C33 C 0.90802(10) 0.93919(8) 0.61757(7) 0.01413(14) Uani 1 1 d .
H33 H 0.9907 0.9993 0.6392 0.017 Uiso 1 1 calc R
C26 C 0.63809(8) 0.80347(7) 0.39042(6) 0.00916(12) Uani 1 1 d .
C10 C 0.79595(13) 0.54836(10) 0.44142(9) 0.02088(19) Uani 1 1 d .
H10 H 0.7501 0.4824 0.4612 0.025 Uiso 1 1 calc R
C19 C 0.42266(10) 0.83230(9) 0.12892(8) 0.01576(15) Uani 1 1 d .
H19 H 0.4433 0.7851 0.0773 0.019 Uiso 1 1 calc R
C38 C 0.77369(10) 0.89948(9) 0.17201(8) 0.01640(16) Uani 1 1 d .
H38 H 0.8018 0.8690 0.1151 0.020 Uiso 1 1 calc R
C30 C 0.66602(9) 0.75932(8) 0.55382(7) 0.01120(13) Uani 1 1 d .
C5 C 1.04781(11) 0.68038(12) 0.02348(9) 0.0240(2) Uani 1 1 d .
H5 H 1.1107 0.6761 -0.0156 0.029 Uiso 1 1 calc R
C25 C 0.16002(10) 0.60943(9) 0.25575(9) 0.01679(16) Uani 1 1 d .
H25 H 0.1718 0.6874 0.2649 0.020 Uiso 1 1 calc R
C7 C 0.98286(10) 0.78249(11) 0.15858(9) 0.0213(2) Uani 1 1 d .
H7 H 1.0022 0.8482 0.2117 0.026 Uiso 1 1 calc R
C3 C 0.83635(10) 0.59740(9) 0.06018(7) 0.01501(15) Uani 1 1 d .
H3 H 0.7550 0.5359 0.0457 0.018 Uiso 1 1 calc R
C18 C 0.41467(11) 0.93509(10) 0.11732(10) 0.02076(19) Uani 1 1 d .
H18 H 0.4307 0.9578 0.0581 0.025 Uiso 1 1 calc R
C37 C 0.73923(8) 0.83440(8) 0.24213(7) 0.01094(12) Uani 1 1 d .
C24 C 0.03975(10) 0.53066(11) 0.25853(9) 0.02077(19) Uani 1 1 d .
H24 H -0.0301 0.5553 0.2692 0.025 Uiso 1 1 calc R
C32 C 0.83534(9) 0.92044(8) 0.52458(7) 0.01218(13) Uani 1 1 d .
H32 H 0.8674 0.9691 0.4833 0.015 Uiso 1 1 calc R
C17 C 0.38346(11) 1.00403(9) 0.19188(10) 0.02080(19) Uani 1 1 d .
H17 H 0.3790 1.0742 0.1841 0.025 Uiso 1 1 calc R
C8 C 0.80748(9) 0.66728(8) 0.32695(7) 0.01233(13) Uani 1 1 d .
C34 C 0.86093(10) 0.86998(9) 0.68120(7) 0.01605(16) Uani 1 1 d .
H34 H 0.9118 0.8838 0.7455 0.019 Uiso 1 1 calc R
C31 C 0.71272(8) 0.82919(7) 0.48932(6) 0.00989(12) Uani 1 1 d .
C2 C 0.86223(9) 0.69311(9) 0.13849(7) 0.01410(15) Uani 1 1 d .
C1 C 0.52453(11) 0.32134(9) 0.11488(8) 0.01636(16) Uani 1 1 d .
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'
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_3
S1 Cu1 S1 84.569(11) 2_665
P1 Cu1 S1 123.874(11) .
P1 Cu1 S1 100.038(11) 2_665
P1 Cu1 P2 97.947(12) .
P2 Cu1 S1 127.760(11) 2_665
P2 Cu1 S1 122.980(11) .
Cu1 S1 Cu1 95.429(11) 2_665
C1 S1 Cu1 125.87(4) 2_665
C1 S1 Cu1 110.22(4) .
C37 P1 Cu1 102.37(3) .
C8 P1 Cu1 124.54(3) .
C8 P1 C37 105.85(4) .
C2 P1 Cu1 115.45(3) .
C2 P1 C37 104.92(5) .
C2 P1 C8 101.94(5) .
C14 P2 Cu1 119.52(3) .
C14 P2 C20 105.20(4) .
C14 P2 C27 102.78(4) .
C20 P2 Cu1 115.47(3) .
C20 P2 C27 103.24(4) .
C27 P2 Cu1 108.75(3) .
C44 C43 H43 119.7 .
C42 C43 H43 119.7 .
C42 C43 C44 120.62(11) .
C11 C12 H12 120.0 .
C13 C12 H12 120.0 .
C13 C12 C11 119.93(10) .
C10 C9 H9 119.9 .
C10 C9 C8 120.13(10) .
C8 C9 H9 119.9 .
C15 C16 H16 120.1 .
C15 C16 C17 119.84(10) .
C17 C16 H16 120.1 .
C12 C11 H11 120.1 .
C10 C11 C12 119.85(10) .
C10 C11 H11 120.1 .
C30 C35 H35 119.7 .
C34 C35 H35 119.7 .
C34 C35 C30 120.69(9) .
C22 C23 H23 120.1 .
C24 C23 H23 120.1 .
C24 C23 C22 119.75(10) .
C45 C40 C41 119.55(10) .
C39 C40 C45 121.35(10) .
C39 C40 C41 119.06(9) .
C27 C28 H28 119.3 .
C29 C28 H28 119.3 .
C29 C28 C27 121.43(8) .
C43 C44 H44 120.0 .
C45 C44 C43 119.91(10) .
C45 C44 H44 120.0 .
C15 C14 P2 122.80(7) .
C19 C14 P2 118.19(7) .
C19 C14 C15 118.95(9) .
C40 C45 H45 119.5 .
C44 C45 C40 120.98(11) .
C44 C45 H45 119.5 .
C21 C20 P2 116.86(7) .
C21 C20 C25 119.04(9) .
C25 C20 P2 124.05(7) .
C5 C6 H6 119.8 .
C5 C6 C7 120.40(11) .
C7 C6 H6 119.8 .
C41 C36 C26 119.37(8) .
C37 C36 C41 119.69(8) .
C37 C36 C26 120.92(8) .
C40 C39 H39 119.5 .
C38 C39 C40 120.97(9) .
C38 C39 H39 119.5 .
C28 C27 P2 118.37(6) .
C26 C27 P2 122.06(6) .
C26 C27 C28 119.36(8) .
C23 C22 H22 119.8 .
C21 C22 C23 120.31(10) .
C21 C22 H22 119.8 .
C43 C42 H42 119.5 .
C43 C42 C41 120.95(10) .
C41 C42 H42 119.5 .
C20 C21 H21 119.8 .
C22 C21 C20 120.32(10) .
C22 C21 H21 119.8 .
C16 C15 C14 120.80(9) .
C16 C15 H15 119.6 .
C14 C15 H15 119.6 .
C12 C13 H13 119.7 .
C12 C13 C8 120.54(10) .
C8 C13 H13 119.7 .
C28 C29 H29 119.7 .
C28 C29 C30 120.60(8) .
C30 C29 H29 119.7 .
C5 C4 H4 119.9 .
C5 C4 C3 120.20(10) .
C3 C4 H4 119.9 .
C40 C41 C36 119.40(8) .
C42 C41 C40 117.99(9) .
C42 C41 C36 122.58(8) .
C32 C33 H33 119.7 .
C32 C33 C34 120.59(9) .
C34 C33 H33 119.7 .
C27 C26 C36 121.45(8) .
C27 C26 C31 119.81(8) .
C31 C26 C36 118.74(7) .
C9 C10 H10 119.8 .
C11 C10 C9 120.38(11) .
C11 C10 H10 119.8 .
C14 C19 H19 119.9 .
C14 C19 C18 120.25(10) .
C18 C19 H19 119.9 .
C39 C38 H38 119.5 .
C39 C38 C37 120.98(9) .
C37 C38 H38 119.5 .
C35 C30 C31 119.54(8) .
C29 C30 C35 121.28(8) .
C29 C30 C31 119.17(8) .
C6 C5 C4 119.75(10) .
C6 C5 H5 120.1 .
C4 C5 H5 120.1 .
C20 C25 H25 119.9 .
C20 C25 C24 120.30(10) .
C24 C25 H25 119.9 .
C6 C7 H7 119.8 .
C6 C7 C2 120.39(10) .
C2 C7 H7 119.8 .
C4 C3 H3 119.7 .
C4 C3 C2 120.55(10) .
C2 C3 H3 119.7 .
C19 C18 H18 119.9 .
C17 C18 C19 120.26(10) .
C17 C18 H18 119.9 .
C36 C37 P1 122.37(7) .
C36 C37 C38 119.62(9) .
C38 C37 P1 117.29(7) .
C23 C24 C25 120.28(10) .
C23 C24 H24 119.9 .
C25 C24 H24 119.9 .
C33 C32 H32 119.6 .
C33 C32 C31 120.84(9) .
C31 C32 H32 119.6 .
C16 C17 H17 120.1 .
C18 C17 C16 119.89(10) .
C18 C17 H17 120.1 .
C9 C8 P1 118.70(7) .
C9 C8 C13 119.16(9) .
C13 C8 P1 122.05(8) .
C35 C34 C33 120.06(9) .
C35 C34 H34 120.0 .
C33 C34 H34 120.0 .
C30 C31 C26 119.62(8) .
C32 C31 C26 122.09(8) .
C32 C31 C30 118.25(8) .
C7 C2 P1 124.86(8) .
C3 C2 P1 116.37(8) .
C3 C2 C7 118.71(9) .
F2 C1 S1 112.85(8) .
F2 C1 F1 104.82(8) .
F1 C1 S1 112.25(7) .
F3 C1 S1 115.73(7) .
F3 C1 F2 105.26(9) .
F3 C1 F1 104.99(9) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 S1 2.3457(3) .
Cu1 S1 2.4882(4) 2_665
Cu1 P1 2.2925(4) .
Cu1 P2 2.3012(3) .
S1 Cu1 2.4881(4) 2_665
S1 C1 1.7667(11) .
P1 C37 1.8327(10) .
P1 C8 1.8298(10) .
P1 C2 1.8217(10) .
P2 C14 1.8243(9) .
P2 C20 1.8302(9) .
P2 C27 1.8523(9) .
F2 C1 1.3538(13) .
F1 C1 1.3621(13) .
F3 C1 1.3507(14) .
C43 H43 0.9500 .
C43 C44 1.4118(18) .
C43 C42 1.3759(14) .
C12 H12 0.9500 .
C12 C11 1.3929(18) .
C12 C13 1.3901(15) .
C9 H9 0.9500 .
C9 C10 1.3946(16) .
C9 C8 1.3949(15) .
C16 H16 0.9500 .
C16 C15 1.3887(14) .
C16 C17 1.3927(17) .
C11 H11 0.9500 .
C11 C10 1.3896(18) .
C35 H35 0.9500 .
C35 C30 1.4174(13) .
C35 C34 1.3716(15) .
C23 H23 0.9500 .
C23 C22 1.3919(18) .
C23 C24 1.3810(18) .
C40 C45 1.4200(15) .
C40 C39 1.4126(16) .
C40 C41 1.4253(14) .
C28 H28 0.9500 .
C28 C27 1.4236(12) .
C28 C29 1.3710(13) .
C44 H44 0.9500 .
C44 C45 1.3662(19) .
C14 C15 1.3995(13) .
C14 C19 1.3925(13) .
C45 H45 0.9500 .
C20 C21 1.3961(13) .
C20 C25 1.3965(13) .
C6 H6 0.9500 .
C6 C5 1.3842(18) .
C6 C7 1.3909(16) .
C36 C41 1.4368(12) .
C36 C26 1.5017(12) .
C36 C37 1.3925(12) .
C39 H39 0.9500 .
C39 C38 1.3690(16) .
C27 C26 1.3951(12) .
C22 H22 0.9500 .
C22 C21 1.3905(15) .
C42 H42 0.9500 .
C42 C41 1.4236(14) .
C21 H21 0.9500 .
C15 H15 0.9500 .
C13 H13 0.9500 .
C13 C8 1.4020(14) .
C29 H29 0.9500 .
C29 C30 1.4141(13) .
C4 H4 0.9500 .
C4 C5 1.3852(18) .
C4 C3 1.3933(14) .
C33 H33 0.9500 .
C33 C32 1.3734(13) .
C33 C34 1.4102(15) .
C26 C31 1.4352(12) .
C10 H10 0.9500 .
C19 H19 0.9500 .
C19 C18 1.3984(15) .
C38 H38 0.9500 .
C38 C37 1.4228(13) .
C30 C31 1.4243(13) .
C5 H5 0.9500 .
C25 H25 0.9500 .
C25 C24 1.3969(15) .
C7 H7 0.9500 .
C7 C2 1.3992(15) .
C3 H3 0.9500 .
C3 C2 1.3949(14) .
C18 H18 0.9500 .
C18 C17 1.3861(18) .
C24 H24 0.9500 .
C32 H32 0.9500 .
C32 C31 1.4221(13) .
C17 H17 0.9500 .
C34 H34 0.9500 .
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
1 0.000 0.000 0.000 117.1 23.0
