#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:33:53 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180187 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/83/7108317.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_7108317
loop_
_publ_author_name
'Cheng Wang'
'Dennis Cao'
'Albert Fahrenbach'
'Sergio Grunder'
'Sanjeev Dey'
'Amy Sarjeant'
J.Stoddart
_publ_section_title
;
 The effects of conformation on the noncovalent bonding interactions in a
 bistable donor-acceptor [3]catenane
;
_journal_name_full               Chem.Commun.
_journal_page_first              9245
_journal_paper_doi               10.1039/c2cc34190e
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C68 H88 O20 S8, 2(C36 H32 N4), 8(F6 P)'
_chemical_formula_sum            'C140 H152 F48 N8 O20 P8 S8'
_chemical_formula_weight         3682.94
_chemical_name_systematic
;
?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2011-09-02
_audit_creation_method
;
Olex2 1.1
(compiled Aug 18 2011 06:34:35, GUI svn.r3819)
;
_cell_angle_alpha                93.109(4)
_cell_angle_beta                 104.124(3)
_cell_angle_gamma                90.629(3)
_cell_formula_units_Z            1
_cell_length_a                   13.9148(6)
_cell_length_b                   16.0786(8)
_cell_length_c                   21.8368(11)
_cell_measurement_reflns_used    2257
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      51.17
_cell_measurement_theta_min      3.36
_cell_volume                     4729.4(4)
_computing_cell_refinement       'SAINT V7.23A (Bruker, 2005)'
_computing_data_collection       'APEX2 V2.1-4 (Bruker, 2007)'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
XM, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      99.99
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'MX optics'
_diffrn_radiation_source         microsource
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0955
_diffrn_reflns_av_unetI/netI     0.1879
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            22595
_diffrn_reflns_theta_full        62.56
_diffrn_reflns_theta_max         62.56
_diffrn_reflns_theta_min         2.09
_diffrn_source                   microsource
_diffrn_source_current           0.65
_diffrn_source_power             0.02925
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.428
_exptl_absorpt_correction_T_max  0.7522
_exptl_absorpt_correction_T_min  0.5615
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
"SADABS-2008/1 (Bruker,2008) was used for absorption correction.
R(int) was 0.0667 before and 0.0451 after correction.
The Ratio of minimum to maximum transmission is 0.7465.
The λ/2 correction factor is 0.00.
{Info from Y:\Amy\n1218\n1218a.abs}
;
_exptl_crystal_colour            gold
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.093
_exptl_crystal_size_mid          0.044
_exptl_crystal_size_min          0.038
_refine_diff_density_max         0.585
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1109
_refine_ls_number_reflns         14503
_refine_ls_number_restraints     1128
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.2774
_refine_ls_R_factor_gt           0.1280
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1227P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3112
_refine_ls_wR_factor_ref         0.3540
_reflns_number_gt                3974
_reflns_number_total             14503
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc34190e.txt
_cod_data_source_block           n1218
_cod_database_code               7108317
#BEGIN Tags that were not found in dictionaries:
_smtbx_masks_special_details
;
Total solvent accessible volume / cell = 973.1 Ang³ [20.6%]
Total electron count / cell = 191.9
As the exact content of the solvents disordered in the lattice is not known, only the atoms used in the refinement model are reported in the formula given here.
;
#END Tags that were not found in dictionaries
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C37 C 0.7578(7) 0.2212(6) 0.2768(5) 0.073(3) Uani 1 1 d DU . .
S1 S 0.8285(2) 0.2459(2) 0.35494(16) 0.0819(11) Uani 1 1 d DU . .
C38 C 0.8201(10) 0.1503(8) 0.3788(6) 0.116(4) Uani 1 1 d DU . .
H38 H 0.8508 0.1402 0.4216 0.139 Uiso 1 1 calc R . .
C39 C 0.7710(12) 0.0852(8) 0.3400(7) 0.122(4) Uani 1 1 d DU . .
S2 S 0.7133(2) 0.1176(2) 0.26263(19) 0.0934(12) Uani 1 1 d DU . .
C40 C 0.7710(15) 0.0010(9) 0.3541(7) 0.158(6) Uani 1 1 d DU . .
H40A H 0.8058 -0.0035 0.3991 0.190 Uiso 1 1 calc R . .
H40B H 0.7016 -0.0185 0.3488 0.190 Uiso 1 1 calc R . .
O1 O 0.8141(8) -0.0498(6) 0.3183(5) 0.124(4) Uani 1 1 d DU . .
C41 C 0.8040(12) -0.1331(9) 0.3298(8) 0.128(5) Uani 1 1 d DU . .
H41A H 0.7357 -0.1532 0.3090 0.154 Uiso 1 1 calc R . .
H41B H 0.8144 -0.1387 0.3758 0.154 Uiso 1 1 calc R . .
C42 C 0.8712(12) -0.1823(10) 0.3074(8) 0.126(5) Uani 1 1 d DU . .
H42A H 0.9384 -0.1680 0.3340 0.151 Uiso 1 1 calc R . .
H42B H 0.8567 -0.2412 0.3139 0.151 Uiso 1 1 calc R . .
O2 O 0.8740(10) -0.1771(6) 0.2456(6) 0.161(5) Uani 1 1 d DU . .
C43 C 0.9367(17) -0.2308(11) 0.2204(11) 0.197(7) Uani 1 1 d DU . .
H43A H 0.8945 -0.2769 0.1954 0.237 Uiso 1 1 calc R . .
H43B H 0.9823 -0.2558 0.2564 0.237 Uiso 1 1 calc R . .
C44 C 0.9954(17) -0.1987(11) 0.1815(10) 0.178(7) Uani 1 1 d DU . .
H44A H 1.0656 -0.2039 0.2046 0.213 Uiso 1 1 calc R . .
H44B H 0.9845 -0.2367 0.1431 0.213 Uiso 1 1 calc R . .
O3 O 0.9861(8) -0.1250(7) 0.1629(5) 0.125(4) Uani 1 1 d DU . .
C45 C 1.0586(10) -0.0954(11) 0.1328(7) 0.123(5) Uani 1 1 d DU . .
H45A H 1.0652 -0.0340 0.1393 0.147 Uiso 1 1 calc R . .
H45B H 1.1236 -0.1191 0.1522 0.147 Uiso 1 1 calc R . .
C46 C 1.0324(8) -0.1177(9) 0.0682(6) 0.108(4) Uani 1 1 d DU . .
H46A H 1.0221 -0.1788 0.0616 0.130 Uiso 1 1 calc R . .
H46B H 1.0867 -0.1014 0.0489 0.130 Uiso 1 1 calc R . .
O4 O 0.9400(5) -0.0759(6) 0.0370(4) 0.102(3) Uani 1 1 d DU . .
C47 C 0.9075(9) -0.0837(9) -0.0325(5) 0.103(4) Uani 1 1 d DU . .
H47A H 0.9632 -0.0673 -0.0505 0.124 Uiso 1 1 calc R . .
H47B H 0.8528 -0.0451 -0.0469 0.124 Uiso 1 1 calc R . .
C48 C 0.8737(9) -0.1693(8) -0.0563(5) 0.096(4) Uani 1 1 d DU . .
H48A H 0.9288 -0.2087 -0.0466 0.115 Uiso 1 1 calc R . .
H48B H 0.8195 -0.1884 -0.0380 0.115 Uiso 1 1 calc R . .
O5 O 0.8395(5) -0.1616(6) -0.1229(4) 0.090(3) Uani 1 1 d DU . .
C49 C 0.8080(9) -0.2360(10) -0.1557(6) 0.085(3) Uani 1 1 d DU . .
C50 C 0.8011(8) -0.3068(9) -0.1291(6) 0.087(3) Uani 1 1 d DU . .
H50 H 0.8213 -0.3090 -0.0844 0.105 Uiso 1 1 calc R . .
C51 C 0.7628(8) -0.3815(9) -0.1682(6) 0.096(4) Uani 1 1 d DU . .
H51 H 0.7572 -0.4324 -0.1490 0.115 Uiso 1 1 calc R . .
C52 C 0.7351(8) -0.3788(9) -0.2316(6) 0.083(3) Uani 1 1 d DU . .
H52 H 0.7106 -0.4282 -0.2567 0.100 Uiso 1 1 calc R . .
C53 C 0.7418(7) -0.3045(9) -0.2613(6) 0.076(3) Uani 1 1 d DU . .
C54 C 0.7405(7) 0.2800(6) 0.2346(5) 0.072(3) Uani 1 1 d DU . .
S3 S 0.6746(2) 0.2544(3) 0.15502(16) 0.0928(13) Uani 1 1 d DU . .
C55 C 0.6739(9) 0.3511(9) 0.1329(7) 0.115(4) Uani 1 1 d DU . .
H55 H 0.6402 0.3635 0.0912 0.138 Uiso 1 1 calc R . .
C56 C 0.7222(9) 0.4134(9) 0.1750(7) 0.102(3) Uani 1 1 d DU . .
S4 S 0.7797(2) 0.3811(2) 0.25127(17) 0.0821(11) Uani 1 1 d DU . .
C57 C 0.7284(11) 0.4955(9) 0.1570(8) 0.142(5) Uani 1 1 d DU . .
H57A H 0.7989 0.5134 0.1649 0.170 Uiso 1 1 calc R . .
H57B H 0.6981 0.4978 0.1111 0.170 Uiso 1 1 calc R . .
O6 O 0.6805(8) 0.5485(7) 0.1903(6) 0.139(4) Uani 1 1 d DU . .
C58 C 0.6916(15) 0.6356(10) 0.1811(9) 0.167(6) Uani 1 1 d DU . .
H58A H 0.7575 0.6568 0.2058 0.200 Uiso 1 1 calc R . .
H58B H 0.6867 0.6437 0.1358 0.200 Uiso 1 1 calc R . .
C59 C 0.6161(16) 0.6801(12) 0.2012(9) 0.199(8) Uani 1 1 d DU . .
H59A H 0.5510 0.6538 0.1800 0.238 Uiso 1 1 calc R . .
H59B H 0.6163 0.7379 0.1876 0.238 Uiso 1 1 calc R . .
O7 O 0.6274(7) 0.6828(7) 0.2681(6) 0.153(4) Uani 1 1 d DU . .
C60 C 0.5638(14) 0.7288(12) 0.2965(10) 0.182(7) Uani 1 1 d DU . .
H60A H 0.4954 0.7132 0.2724 0.219 Uiso 1 1 calc R . .
H60B H 0.5746 0.7880 0.2891 0.219 Uiso 1 1 calc R . .
C61 C 0.5652(16) 0.7253(13) 0.3649(11) 0.190(8) Uani 1 1 d DU . .
H61A H 0.6331 0.7395 0.3904 0.228 Uiso 1 1 calc R . .
H61B H 0.5206 0.7683 0.3758 0.228 Uiso 1 1 calc R . .
O8 O 0.5372(8) 0.6509(8) 0.3811(6) 0.157(5) Uani 1 1 d DU . .
C62 C 0.5826(18) -0.6372(15) -0.3522(13) 0.256(11) Uani 1 1 d DU . .
H62A H 0.6013 -0.5985 -0.3142 0.307 Uiso 1 1 calc R . .
H62B H 0.6200 -0.6894 -0.3463 0.307 Uiso 1 1 calc R . .
C63 C 0.5809(14) -0.6011(12) -0.4081(11) 0.196(8) Uani 1 1 d DU . .
H63A H 0.5322 -0.6329 -0.4422 0.235 Uiso 1 1 calc R . .
H63B H 0.6468 -0.6084 -0.4171 0.235 Uiso 1 1 calc R . .
O9 O 0.5566(7) -0.5101(7) -0.4129(5) 0.134(4) Uani 1 1 d DU . .
C64 C 0.6175(9) -0.4628(9) -0.4451(6) 0.108(4) Uani 1 1 d DU . .
H64A H 0.5879 -0.4686 -0.4912 0.129 Uiso 1 1 calc R . .
H64B H 0.6844 -0.4868 -0.4371 0.129 Uiso 1 1 calc R . .
C65 C 0.6276(8) -0.3726(9) -0.4246(5) 0.104(4) Uani 1 1 d DU . .
H65A H 0.6670 -0.3420 -0.4485 0.125 Uiso 1 1 calc R . .
H65B H 0.5618 -0.3470 -0.4300 0.125 Uiso 1 1 calc R . .
O10 O 0.6784(6) -0.3732(6) -0.3587(4) 0.103(3) Uani 1 1 d DU . .
C66 C 0.7082(8) -0.2986(10) -0.3275(6) 0.085(3) Uani 1 1 d DU . .
C67 C 0.7102(9) -0.2272(10) -0.3534(6) 0.100(4) Uani 1 1 d DU . .
H67 H 0.6865 -0.2243 -0.3978 0.120 Uiso 1 1 calc R . .
C68 C 0.7492(8) -0.1510(9) -0.3135(6) 0.094(3) Uani 1 1 d DU . .
H68 H 0.7527 -0.0996 -0.3324 0.112 Uiso 1 1 calc R . .
C69 C 0.7793(7) -0.1548(9) -0.2510(6) 0.081(3) Uani 1 1 d DU . .
H69 H 0.8030 -0.1061 -0.2248 0.097 Uiso 1 1 calc R . .
C70 C 0.7752(7) -0.2326(9) -0.2246(6) 0.079(3) Uani 1 1 d DU . .
N1 N 0.4251(6) 0.1317(6) 0.2009(5) 0.061(2) Uani 1 1 d U . .
N2 N 0.6653(6) 0.4795(7) 0.3784(5) 0.070(3) Uani 1 1 d U . .
N3 N 1.0574(5) 0.3852(6) 0.2890(5) 0.052(2) Uani 1 1 d U . .
N4 N 0.8344(6) 0.0144(6) 0.1335(4) 0.058(2) Uani 1 1 d U . .
C1 C 0.4318(7) 0.2036(7) 0.1733(6) 0.061(3) Uani 1 1 d U . .
H1 H 0.4086 0.2040 0.1287 0.073 Uiso 1 1 calc R . .
C2 C 0.4711(6) 0.2774(7) 0.2069(5) 0.060(3) Uani 1 1 d U . .
H2 H 0.4750 0.3278 0.1868 0.072 Uiso 1 1 calc R . .
C3 C 0.5038(7) 0.2719(7) 0.2716(5) 0.058(3) Uani 1 1 d U . .
C4 C 0.4986(7) 0.1984(8) 0.3007(6) 0.067(3) Uani 1 1 d U . .
H4 H 0.5231 0.1966 0.3452 0.080 Uiso 1 1 calc R . .
C5 C 0.4597(7) 0.1311(7) 0.2666(5) 0.062(3) Uani 1 1 d U . .
H5 H 0.4549 0.0810 0.2870 0.074 Uiso 1 1 calc R . .
C6 C 0.5545(7) 0.3461(7) 0.3118(6) 0.059(3) Uani 1 1 d U . .
C7 C 0.5492(8) 0.4214(8) 0.2865(6) 0.072(3) Uani 1 1 d U . .
H7 H 0.5056 0.4276 0.2462 0.086 Uiso 1 1 calc R . .
C8 C 0.6073(7) 0.4923(8) 0.3186(6) 0.075(3) Uani 1 1 d U . .
H8 H 0.6061 0.5445 0.3000 0.090 Uiso 1 1 calc R . .
C9 C 0.6652(8) 0.4050(8) 0.4058(6) 0.079(3) Uani 1 1 d U . .
H9 H 0.7029 0.3988 0.4478 0.095 Uiso 1 1 calc R . .
C10 C 0.6116(7) 0.3417(7) 0.3727(5) 0.061(3) Uani 1 1 d U . .
H10 H 0.6124 0.2901 0.3922 0.073 Uiso 1 1 calc R . .
C11 C 0.7368(7) 0.5488(7) 0.4089(6) 0.080(3) Uani 1 1 d U . .
H11A H 0.7476 0.5493 0.4555 0.096 Uiso 1 1 calc R . .
H11B H 0.7092 0.6029 0.3948 0.096 Uiso 1 1 calc R . .
C12 C 0.8343(7) 0.5364(7) 0.3910(6) 0.067(3) Uani 1 1 d U . .
C13 C 0.8489(7) 0.5711(7) 0.3363(6) 0.071(3) Uani 1 1 d U . .
H13 H 0.8015 0.6067 0.3127 0.086 Uiso 1 1 calc R . .
C14 C 0.9363(7) 0.5513(6) 0.3174(5) 0.065(3) Uani 1 1 d U . .
H14 H 0.9501 0.5762 0.2819 0.078 Uiso 1 1 calc R . .
C15 C 1.0011(7) 0.4966(7) 0.3498(5) 0.059(3) Uani 1 1 d U . .
C16 C 0.9868(7) 0.4643(7) 0.4054(5) 0.062(3) Uani 1 1 d U . .
H16 H 1.0349 0.4288 0.4285 0.075 Uiso 1 1 calc R . .
C17 C 0.9028(7) 0.4836(7) 0.4276(5) 0.072(3) Uani 1 1 d U . .
H17 H 0.8926 0.4623 0.4653 0.086 Uiso 1 1 calc R . .
C18 C 1.0900(7) 0.4660(6) 0.3251(5) 0.070(3) Uani 1 1 d U . .
H18A H 1.1084 0.5068 0.2972 0.083 Uiso 1 1 calc R . .
H18B H 1.1481 0.4582 0.3607 0.083 Uiso 1 1 calc R . .
C19 C 1.0187(7) 0.3831(7) 0.2274(6) 0.061(3) Uani 1 1 d U . .
H19 H 1.0156 0.4329 0.2056 0.073 Uiso 1 1 calc R . .
C20 C 0.9825(7) 0.3085(7) 0.1945(5) 0.056(3) Uani 1 1 d U . .
H20 H 0.9580 0.3077 0.1499 0.067 Uiso 1 1 calc R . .
C21 C 0.9811(6) 0.2368(7) 0.2242(5) 0.048(2) Uani 1 1 d U . .
C22 C 1.0280(6) 0.2417(7) 0.2892(4) 0.049(2) Uani 1 1 d U . .
H22 H 1.0359 0.1930 0.3126 0.058 Uiso 1 1 calc R . .
C23 C 1.0629(7) 0.3191(7) 0.3189(5) 0.053(3) Uani 1 1 d U . .
H23 H 1.0919 0.3224 0.3631 0.063 Uiso 1 1 calc R . .
C24 C 0.9379(7) 0.1572(7) 0.1913(5) 0.048(2) Uani 1 1 d U . .
C25 C 0.8923(7) 0.1536(7) 0.1272(5) 0.059(3) Uani 1 1 d U . .
H25 H 0.8946 0.2001 0.1025 0.071 Uiso 1 1 calc R . .
C26 C 0.8413(7) 0.0772(7) 0.0995(5) 0.056(3) Uani 1 1 d U . .
H26 H 0.8119 0.0725 0.0553 0.067 Uiso 1 1 calc R . .
C27 C 0.8826(7) 0.0182(7) 0.1944(5) 0.060(3) Uani 1 1 d U . .
H27 H 0.8807 -0.0290 0.2186 0.073 Uiso 1 1 calc R . .
C28 C 0.9335(7) 0.0868(7) 0.2224(5) 0.056(3) Uani 1 1 d U . .
H28 H 0.9679 0.0863 0.2656 0.067 Uiso 1 1 calc R . .
C29 C 0.7642(7) -0.0525(7) 0.1016(5) 0.074(3) Uani 1 1 d U . .
H29A H 0.7868 -0.1070 0.1180 0.088 Uiso 1 1 calc R . .
H29B H 0.7588 -0.0551 0.0555 0.088 Uiso 1 1 calc R . .
C30 C 0.6639(8) -0.0323(7) 0.1151(6) 0.063(3) Uani 1 1 d U . .
C31 C 0.6039(7) 0.0189(7) 0.0764(5) 0.063(3) Uani 1 1 d U . .
H31 H 0.6233 0.0374 0.0405 0.075 Uiso 1 1 calc R . .
C32 C 0.5125(7) 0.0458(7) 0.0882(5) 0.072(3) Uani 1 1 d U . .
H32 H 0.4699 0.0810 0.0607 0.087 Uiso 1 1 calc R . .
C33 C 0.4888(7) 0.0177(7) 0.1422(6) 0.065(3) Uani 1 1 d U . .
C34 C 0.5441(8) -0.0367(7) 0.1798(6) 0.073(3) Uani 1 1 d U . .
H34 H 0.5237 -0.0579 0.2146 0.088 Uiso 1 1 calc R . .
C35 C 0.6370(8) -0.0617(7) 0.1648(6) 0.072(3) Uani 1 1 d U . .
H35 H 0.6786 -0.0991 0.1906 0.087 Uiso 1 1 calc R . .
C36 C 0.3949(7) 0.0548(7) 0.1610(6) 0.083(4) Uani 1 1 d U . .
H36A H 0.3438 0.0669 0.1225 0.100 Uiso 1 1 calc R . .
H36B H 0.3663 0.0139 0.1844 0.100 Uiso 1 1 calc R . .
P1 P 0.8438(3) 0.3565(3) -0.0008(2) 0.1201(15) Uani 1 1 d DU . .
F1 F 0.8432(9) 0.2963(6) -0.0591(4) 0.193(4) Uani 1 1 d DU . .
F2 F 0.7408(7) 0.3840(8) -0.0313(6) 0.235(5) Uani 1 1 d DU . .
F3 F 0.8451(10) 0.4135(7) 0.0612(5) 0.231(5) Uani 1 1 d DU . .
F4 F 0.9448(7) 0.3230(8) 0.0297(5) 0.202(4) Uani 1 1 d DU . .
F5 F 0.8857(8) 0.4296(6) -0.0325(5) 0.169(4) Uani 1 1 d DU . .
F6 F 0.7954(9) 0.2851(7) 0.0316(6) 0.194(4) Uani 1 1 d DU . .
P2 P 0.6112(3) -0.2647(3) 0.00936(19) 0.0983(13) Uani 1 1 d U . .
F7 F 0.6263(7) -0.2260(5) 0.0756(4) 0.139(3) Uani 1 1 d U . .
F8 F 0.7043(10) -0.3066(8) 0.0208(6) 0.248(6) Uani 1 1 d U . .
F9 F 0.5954(13) -0.3076(7) -0.0608(5) 0.250(6) Uani 1 1 d U . .
F10 F 0.5052(7) -0.2322(9) -0.0180(6) 0.224(5) Uani 1 1 d U . .
F11 F 0.6522(5) -0.1865(4) -0.0165(3) 0.0919(19) Uani 1 1 d U . .
F12 F 0.5687(11) -0.3425(6) 0.0339(5) 0.220(5) Uani 1 1 d U . .
P3 P 1.1198(3) 0.2366(2) 0.49676(16) 0.0775(10) Uani 1 1 d U . .
F13 F 1.0927(7) 0.1956(5) 0.4276(3) 0.136(3) Uani 1 1 d U . .
F14 F 1.0147(5) 0.2833(6) 0.4808(5) 0.142(3) Uani 1 1 d U . .
F15 F 1.1496(6) 0.2757(4) 0.5672(3) 0.110(2) Uani 1 1 d U . .
F16 F 1.2206(7) 0.1933(6) 0.5103(4) 0.152(3) Uani 1 1 d U . .
F17 F 1.1632(5) 0.3153(4) 0.4735(3) 0.0817(18) Uani 1 1 d U . .
F18 F 1.0732(8) 0.1632(5) 0.5192(4) 0.149(3) Uani 1 1 d U . .
P4 P 0.6761(5) 0.1047(5) -0.3027(4) 0.079(2) Uani 0.485(4) 1 d PU A 1
F19 F 0.5764(13) 0.0632(12) -0.3129(8) 0.142(6) Uani 0.485(4) 1 d PU A 1
F20 F 0.685(2) 0.0479(14) -0.3569(10) 0.205(9) Uani 0.485(4) 1 d PU A 1
F21 F 0.7595(15) 0.1382(14) -0.3004(10) 0.164(7) Uani 0.485(4) 1 d PU A 1
F22 F 0.6539(15) 0.1472(12) -0.2517(9) 0.154(6) Uani 0.485(4) 1 d PU A 1
F23 F 0.7163(13) 0.0431(10) -0.2586(8) 0.133(6) Uani 0.485(4) 1 d PU A 1
F24 F 0.6343(13) 0.1567(11) -0.3553(10) 0.145(6) Uani 0.485(4) 1 d PU A 1
P5 P 0.6235(7) 0.1527(6) 0.4903(5) 0.124(3) Uani 0.515(4) 1 d PDU A 2
F25 F 0.5377(9) 0.2042(11) 0.4655(7) 0.140(6) Uani 0.515(4) 1 d PDU A 2
F26 F 0.6567(11) 0.2046(11) 0.5522(8) 0.159(6) Uani 0.515(4) 1 d PDU A 2
F27 F 0.7075(14) 0.0900(12) 0.5175(8) 0.192(8) Uani 0.515(4) 1 d PDU A 2
F28 F 0.5988(15) 0.0944(12) 0.4329(8) 0.190(7) Uani 0.515(4) 1 d PDU A 2
F29 F 0.7006(12) 0.2094(12) 0.4674(10) 0.199(8) Uani 0.515(4) 1 d PDU A 2
F30 F 0.5462(15) 0.1032(13) 0.5178(9) 0.211(8) Uani 0.515(4) 1 d PDU A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
S2 C37 S1 114.4(6) . .
C54 C37 S1 120.1(9) . .
C54 C37 S2 125.5(9) . .
C38 S1 C37 94.6(6) . .
S1 C38 H38 118.3 . .
C39 C38 S1 123.4(12) . .
C39 C38 H38 118.3 . .
C38 C39 S2 111.7(11) . .
C38 C39 C40 126.7(15) . .
C40 C39 S2 121.3(12) . .
C37 S2 C39 95.8(6) . .
C39 C40 H40A 108.6 . .
C39 C40 H40B 108.6 . .
H40A C40 H40B 107.6 . .
O1 C40 C39 114.5(13) . .
O1 C40 H40A 108.6 . .
O1 C40 H40B 108.6 . .
C40 O1 C41 112.4(12) . .
O1 C41 H41A 109.3 . .
O1 C41 H41B 109.3 . .
O1 C41 C42 111.8(14) . .
H41A C41 H41B 107.9 . .
C42 C41 H41A 109.3 . .
C42 C41 H41B 109.3 . .
C41 C42 H42A 107.9 . .
C41 C42 H42B 107.9 . .
H42A C42 H42B 107.2 . .
O2 C42 C41 117.7(14) . .
O2 C42 H42A 107.9 . .
O2 C42 H42B 107.9 . .
C42 O2 C43 118.9(14) . .
O2 C43 H43A 107.4 . .
O2 C43 H43B 107.4 . .
O2 C43 C44 119.8(15) . .
H43A C43 H43B 106.9 . .
C44 C43 H43A 107.4 . .
C44 C43 H43B 107.4 . .
C43 C44 H44A 106.8 . .
C43 C44 H44B 106.8 . .
H44A C44 H44B 106.7 . .
O3 C44 C43 122.0(16) . .
O3 C44 H44A 106.8 . .
O3 C44 H44B 106.8 . .
C44 O3 C45 117.0(13) . .
O3 C45 H45A 109.5 . .
O3 C45 H45B 109.5 . .
H45A C45 H45B 108.1 . .
C46 C45 O3 110.9(13) . .
C46 C45 H45A 109.5 . .
C46 C45 H45B 109.5 . .
C45 C46 H46A 109.6 . .
C45 C46 H46B 109.6 . .
C45 C46 O4 110.4(9) . .
H46A C46 H46B 108.1 . .
O4 C46 H46A 109.6 . .
O4 C46 H46B 109.6 . .
C47 O4 C46 118.1(8) . .
O4 C47 H47A 109.2 . .
O4 C47 H47B 109.2 . .
O4 C47 C48 112.2(11) . .
H47A C47 H47B 107.9 . .
C48 C47 H47A 109.2 . .
C48 C47 H47B 109.2 . .
C47 C48 H48A 111.2 . .
C47 C48 H48B 111.2 . .
H48A C48 H48B 109.1 . .
O5 C48 C47 102.9(11) . .
O5 C48 H48A 111.2 . .
O5 C48 H48B 111.2 . .
C49 O5 C48 113.1(11) . .
O5 C49 C70 115.7(13) . .
C50 C49 O5 124.4(13) . .
C50 C49 C70 119.8(13) . .
C49 C50 H50 120.0 . .
C49 C50 C51 120.0(13) . .
C51 C50 H50 120.0 . .
C50 C51 H51 119.9 . .
C52 C51 C50 120.2(13) . .
C52 C51 H51 119.9 . .
C51 C52 H52 119.4 . .
C51 C52 C53 121.3(13) . .
C53 C52 H52 119.4 . .
C52 C53 C66 122.6(13) . .
C70 C53 C52 119.0(14) . .
C70 C53 C66 118.2(15) . .
C37 C54 S3 120.2(9) . .
C37 C54 S4 124.1(9) . .
S4 C54 S3 115.6(6) . .
C55 S3 C54 94.9(6) . .
S3 C55 H55 120.1 . .
C56 C55 S3 119.8(12) . .
C56 C55 H55 120.1 . .
C55 C56 S4 114.9(11) . .
C55 C56 C57 121.6(15) . .
C57 C56 S4 123.5(13) . .
C54 S4 C56 94.6(6) . .
C56 C57 H57A 109.5 . .
C56 C57 H57B 109.5 . .
H57A C57 H57B 108.1 . .
O6 C57 C56 110.5(13) . .
O6 C57 H57A 109.5 . .
O6 C57 H57B 109.5 . .
C57 O6 C58 115.5(13) . .
O6 C58 H58A 109.8 . .
O6 C58 H58B 109.8 . .
H58A C58 H58B 108.3 . .
C59 C58 O6 109.3(16) . .
C59 C58 H58A 109.8 . .
C59 C58 H58B 109.8 . .
C58 C59 H59A 108.9 . .
C58 C59 H59B 108.9 . .
C58 C59 O7 113.4(16) . .
H59A C59 H59B 107.7 . .
O7 C59 H59A 108.9 . .
O7 C59 H59B 108.9 . .
C60 O7 C59 121.1(14) . .
O7 C60 H60A 106.6 . .
O7 C60 H60B 106.6 . .
O7 C60 C61 122.9(17) . .
H60A C60 H60B 106.6 . .
C61 C60 H60A 106.6 . .
C61 C60 H60B 106.6 . .
C60 C61 H61A 108.7 . .
C60 C61 H61B 108.7 . .
H61A C61 H61B 107.6 . .
O8 C61 C60 114(2) . .
O8 C61 H61A 108.7 . .
O8 C61 H61B 108.7 . .
C61 O8 C62 108.9(16) . 2_655
O8 C62 H62A 114.5 2_655 .
O8 C62 H62B 114.5 2_655 .
H62A C62 H62B 111.6 . .
C63 C62 O8 85.0(19) . 2_655
C63 C62 H62A 114.5 . .
C63 C62 H62B 114.5 . .
C62 C63 H63A 107.7 . .
C62 C63 H63B 107.7 . .
C62 C63 O9 118(2) . .
H63A C63 H63B 107.1 . .
O9 C63 H63A 107.7 . .
O9 C63 H63B 107.7 . .
C64 O9 C63 114.5(10) . .
O9 C64 H64A 108.9 . .
O9 C64 H64B 108.9 . .
O9 C64 C65 113.3(10) . .
H64A C64 H64B 107.7 . .
C65 C64 H64A 108.9 . .
C65 C64 H64B 108.9 . .
C64 C65 H65A 111.2 . .
C64 C65 H65B 111.2 . .
H65A C65 H65B 109.1 . .
O10 C65 C64 102.9(11) . .
O10 C65 H65A 111.2 . .
O10 C65 H65B 111.2 . .
C66 O10 C65 117.4(11) . .
O10 C66 C53 112.9(14) . .
C67 C66 C53 121.0(14) . .
C67 C66 O10 126.0(14) . .
C66 C67 H67 119.9 . .
C66 C67 C68 120.1(14) . .
C68 C67 H67 119.9 . .
C67 C68 H68 120.1 . .
C69 C68 C67 119.8(14) . .
C69 C68 H68 120.1 . .
C68 C69 H69 120.7 . .
C68 C69 C70 118.6(13) . .
C70 C69 H69 120.7 . .
C53 C70 C49 119.7(15) . .
C53 C70 C69 122.2(14) . .
C69 C70 C49 118.2(13) . .
C1 N1 C5 118.2(10) . .
C1 N1 C36 119.3(11) . .
C5 N1 C36 122.0(11) . .
C8 N2 C11 116.2(12) . .
C9 N2 C8 122.3(11) . .
C9 N2 C11 121.2(11) . .
C19 N3 C18 120.3(11) . .
C23 N3 C18 119.0(10) . .
C23 N3 C19 120.7(11) . .
C26 N4 C27 119.3(10) . .
C26 N4 C29 115.2(10) . .
C27 N4 C29 125.2(11) . .
N1 C1 H1 118.3 . .
N1 C1 C2 123.4(12) . .
C2 C1 H1 118.3 . .
C1 C2 H2 122.5 . .
C3 C2 C1 115.1(12) . .
C3 C2 H2 122.5 . .
C2 C3 C6 119.5(12) . .
C4 C3 C2 122.4(11) . .
C4 C3 C6 118.0(12) . .
C3 C4 H4 120.1 . .
C5 C4 C3 119.7(13) . .
C5 C4 H4 120.1 . .
N1 C5 H5 119.4 . .
C4 C5 N1 121.2(12) . .
C4 C5 H5 119.4 . .
C7 C6 C3 119.2(12) . .
C7 C6 C10 117.1(11) . .
C10 C6 C3 123.7(12) . .
C6 C7 H7 118.9 . .
C6 C7 C8 122.2(12) . .
C8 C7 H7 118.9 . .
N2 C8 C7 115.5(12) . .
N2 C8 H8 122.3 . .
C7 C8 H8 122.3 . .
N2 C9 H9 120.6 . .
C10 C9 N2 118.8(13) . .
C10 C9 H9 120.6 . .
C6 C10 H10 118.1 . .
C9 C10 C6 123.9(13) . .
C9 C10 H10 118.1 . .
N2 C11 H11A 109.8 . .
N2 C11 H11B 109.8 . .
N2 C11 C12 109.5(7) . .
H11A C11 H11B 108.2 . .
C12 C11 H11A 109.8 . .
C12 C11 H11B 109.8 . .
C13 C12 C11 119.3(11) . .
C13 C12 C17 123.0(10) . .
C17 C12 C11 117.4(12) . .
C12 C13 H13 121.1 . .
C12 C13 C14 117.8(11) . .
C14 C13 H13 121.1 . .
C13 C14 H14 119.8 . .
C15 C14 C13 120.4(12) . .
C15 C14 H14 119.8 . .
C14 C15 C16 120.9(9) . .
C14 C15 C18 121.0(11) . .
C16 C15 C18 118.0(10) . .
C15 C16 H16 119.4 . .
C17 C16 C15 121.1(10) . .
C17 C16 H16 119.4 . .
C12 C17 H17 121.7 . .
C16 C17 C12 116.5(11) . .
C16 C17 H17 121.7 . .
N3 C18 C15 106.1(7) . .
N3 C18 H18A 110.5 . .
N3 C18 H18B 110.5 . .
C15 C18 H18A 110.5 . .
C15 C18 H18B 110.5 . .
H18A C18 H18B 108.7 . .
N3 C19 H19 119.9 . .
N3 C19 C20 120.3(11) . .
C20 C19 H19 119.9 . .
C19 C20 H20 119.1 . .
C21 C20 C19 121.8(11) . .
C21 C20 H20 119.1 . .
C20 C21 C22 115.3(10) . .
C20 C21 C24 123.4(10) . .
C22 C21 C24 121.3(11) . .
C21 C22 H22 120.5 . .
C23 C22 C21 119.1(11) . .
C23 C22 H22 120.5 . .
N3 C23 C22 122.6(11) . .
N3 C23 H23 118.7 . .
C22 C23 H23 118.7 . .
C25 C24 C21 120.4(11) . .
C28 C24 C21 122.5(10) . .
C28 C24 C25 116.9(11) . .
C24 C25 H25 121.1 . .
C24 C25 C26 117.7(11) . .
C26 C25 H25 121.1 . .
N4 C26 C25 121.6(10) . .
N4 C26 H26 119.2 . .
C25 C26 H26 119.2 . .
N4 C27 H27 119.2 . .
N4 C27 C28 121.5(12) . .
C28 C27 H27 119.2 . .
C24 C28 H28 118.7 . .
C27 C28 C24 122.6(11) . .
C27 C28 H28 118.7 . .
N4 C29 H29A 110.3 . .
N4 C29 H29B 110.3 . .
N4 C29 C30 107.0(7) . .
H29A C29 H29B 108.6 . .
C30 C29 H29A 110.3 . .
C30 C29 H29B 110.3 . .
C31 C30 C29 118.0(12) . .
C35 C30 C29 121.4(11) . .
C35 C30 C31 120.6(10) . .
C30 C31 H31 119.2 . .
C30 C31 C32 121.6(11) . .
C32 C31 H31 119.2 . .
C31 C32 H32 121.7 . .
C33 C32 C31 116.6(11) . .
C33 C32 H32 121.7 . .
C32 C33 C36 117.8(11) . .
C34 C33 C32 123.3(10) . .
C34 C33 C36 118.9(12) . .
C33 C34 H34 121.5 . .
C33 C34 C35 117.0(12) . .
C35 C34 H34 121.5 . .
C30 C35 C34 120.8(12) . .
C30 C35 H35 119.6 . .
C34 C35 H35 119.6 . .
N1 C36 C33 108.6(8) . .
N1 C36 H36A 110.0 . .
N1 C36 H36B 110.0 . .
C33 C36 H36A 110.0 . .
C33 C36 H36B 110.0 . .
H36A C36 H36B 108.3 . .
F1 P1 F3 176.7(8) . .
F1 P1 F5 90.7(6) . .
F1 P1 F6 91.0(7) . .
F2 P1 F1 90.8(7) . .
F2 P1 F3 90.7(7) . .
F2 P1 F4 176.2(9) . .
F2 P1 F5 88.3(7) . .
F2 P1 F6 88.7(7) . .
F3 P1 F6 86.2(7) . .
F4 P1 F1 87.3(6) . .
F4 P1 F3 91.0(7) . .
F4 P1 F5 95.0(7) . .
F4 P1 F6 88.0(7) . .
F5 P1 F3 92.2(6) . .
F5 P1 F6 176.6(7) . .
F7 P2 F9 178.9(7) . .
F7 P2 F10 97.6(7) . .
F7 P2 F11 94.2(5) . .
F7 P2 F12 86.5(5) . .
F8 P2 F7 95.8(7) . .
F8 P2 F9 83.6(8) . .
F8 P2 F10 166.4(9) . .
F8 P2 F11 94.0(7) . .
F8 P2 F12 86.8(8) . .
F10 P2 F9 82.9(8) . .
F10 P2 F11 87.5(6) . .
F11 P2 F9 86.7(5) . .
F12 P2 F9 92.5(6) . .
F12 P2 F10 91.6(8) . .
F12 P2 F11 178.9(7) . .
F13 P3 F14 88.8(5) . .
F13 P3 F15 178.2(5) . .
F15 P3 F14 92.9(4) . .
F16 P3 F13 90.3(5) . .
F16 P3 F14 178.3(6) . .
F16 P3 F15 88.1(4) . .
F16 P3 F17 92.6(5) . .
F17 P3 F13 90.5(4) . .
F17 P3 F14 86.0(4) . .
F17 P3 F15 90.2(4) . .
F18 P3 F13 90.0(5) . .
F18 P3 F14 91.1(6) . .
F18 P3 F15 89.3(5) . .
F18 P3 F16 90.4(6) . .
F18 P3 F17 177.0(5) . .
F20 P4 F19 83.9(14) . .
F21 P4 F19 173.8(14) . .
F21 P4 F20 90.7(15) . .
F21 P4 F22 99.5(15) . .
F21 P4 F23 94.2(12) . .
F21 P4 F24 87.8(12) . .
F22 P4 F19 86.0(12) . .
F22 P4 F20 169.4(15) . .
F22 P4 F23 85.4(12) . .
F22 P4 F24 103.1(13) . .
F23 P4 F19 88.9(10) . .
F23 P4 F20 91.1(12) . .
F23 P4 F24 170.9(13) . .
F24 P4 F19 88.4(11) . .
F24 P4 F20 80.0(12) . .
F25 P5 F26 94.3(9) . .
F25 P5 F27 173.9(13) . .
F25 P5 F28 92.0(11) . .
F25 P5 F29 95.1(10) . .
F25 P5 F30 83.0(11) . .
F26 P5 F27 87.8(10) . .
F26 P5 F29 84.7(11) . .
F26 P5 F30 90.4(10) . .
F27 P5 F29 90.8(11) . .
F27 P5 F30 91.3(12) . .
F28 P5 F26 173.5(12) . .
F28 P5 F27 85.7(10) . .
F28 P5 F29 96.3(12) . .
F28 P5 F30 88.8(11) . .
F30 P5 F29 174.7(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C37 S1 1.771(11) .
C37 S2 1.756(10) .
C37 C54 1.338(15) .
S1 C38 1.661(13) .
C38 H38 0.9500 .
C38 C39 1.374(15) .
C39 S2 1.793(14) .
C39 C40 1.405(15) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C40 O1 1.346(14) .
O1 C41 1.388(14) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C41 C42 1.392(16) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C42 O2 1.366(14) .
O2 C43 1.418(15) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C43 C44 1.43(2) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C44 O3 1.270(16) .
O3 C45 1.423(16) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C45 C46 1.396(15) .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C46 O4 1.486(12) .
O4 C47 1.472(12) .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C47 C48 1.475(14) .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C48 O5 1.427(12) .
O5 C49 1.370(13) .
C49 C50 1.319(15) .
C49 C70 1.466(16) .
C50 H50 0.9500 .
C50 C51 1.451(14) .
C51 H51 0.9500 .
C51 C52 1.346(13) .
C52 H52 0.9500 .
C52 C53 1.404(14) .
C53 C66 1.414(16) .
C53 C70 1.379(17) .
C54 S3 1.780(10) .
C54 S4 1.699(10) .
S3 C55 1.651(14) .
C55 H55 0.9500 .
C55 C56 1.373(15) .
C56 S4 1.772(14) .
C56 C57 1.405(15) .
C57 H57A 0.9900 .
C57 H57B 0.9900 .
C57 O6 1.372(13) .
O6 C58 1.437(15) .
C58 H58A 0.9900 .
C58 H58B 0.9900 .
C58 C59 1.419(19) .
C59 H59A 0.9900 .
C59 H59B 0.9900 .
C59 O7 1.429(17) .
O7 C60 1.396(16) .
C60 H60A 0.9900 .
C60 H60B 0.9900 .
C60 C61 1.49(2) .
C61 H61A 0.9900 .
C61 H61B 0.9900 .
C61 O8 1.346(18) .
O8 C62 1.64(3) 2_655
C62 O8 1.64(3) 2_655
C62 H62A 0.9900 .
C62 H62B 0.9900 .
C62 C63 1.37(2) .
C63 H63A 0.9900 .
C63 H63B 0.9900 .
C63 O9 1.508(16) .
O9 C64 1.459(13) .
C64 H64A 0.9900 .
C64 H64B 0.9900 .
C64 C65 1.490(14) .
C65 H65A 0.9900 .
C65 H65B 0.9900 .
C65 O10 1.440(12) .
O10 C66 1.355(13) .
C66 C67 1.310(15) .
C67 H67 0.9500 .
C67 C68 1.480(15) .
C68 H68 0.9500 .
C68 C69 1.330(13) .
C69 H69 0.9500 .
C69 C70 1.413(14) .
N1 C1 1.345(13) .
N1 C5 1.398(13) .
N1 C36 1.469(12) .
N2 C8 1.385(14) .
N2 C9 1.367(15) .
N2 C11 1.499(12) .
N3 C18 1.489(11) .
N3 C19 1.319(12) .
N3 C23 1.269(12) .
N4 C26 1.303(12) .
N4 C27 1.333(12) .
N4 C29 1.470(12) .
C1 H1 0.9500 .
C1 C2 1.393(13) .
C2 H2 0.9500 .
C2 C3 1.382(14) .
C3 C4 1.381(15) .
C3 C6 1.503(14) .
C4 H4 0.9500 .
C4 C5 1.313(13) .
C5 H5 0.9500 .
C6 C7 1.352(15) .
C6 C10 1.380(14) .
C7 H7 0.9500 .
C7 C8 1.435(14) .
C8 H8 0.9500 .
C9 H9 0.9500 .
C9 C10 1.325(13) .
C10 H10 0.9500 .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C11 C12 1.514(13) .
C12 C13 1.404(15) .
C12 C17 1.409(15) .
C13 H13 0.9500 .
C13 C14 1.409(13) .
C14 H14 0.9500 .
C14 C15 1.363(14) .
C15 C16 1.404(14) .
C15 C18 1.541(12) .
C16 H16 0.9500 .
C16 C17 1.401(13) .
C17 H17 0.9500 .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 H19 0.9500 .
C19 C20 1.387(13) .
C20 H20 0.9500 .
C20 C21 1.357(13) .
C21 C22 1.407(13) .
C21 C24 1.480(13) .
C22 H22 0.9500 .
C22 C23 1.396(13) .
C23 H23 0.9500 .
C24 C25 1.385(13) .
C24 C28 1.359(13) .
C25 H25 0.9500 .
C25 C26 1.439(13) .
C26 H26 0.9500 .
C27 H27 0.9500 .
C27 C28 1.338(13) .
C28 H28 0.9500 .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C29 C30 1.530(13) .
C30 C31 1.354(15) .
C30 C35 1.339(15) .
C31 H31 0.9500 .
C31 C32 1.425(13) .
C32 H32 0.9500 .
C32 C33 1.395(15) .
C33 C34 1.348(16) .
C33 C36 1.576(12) .
C34 H34 0.9500 .
C34 C35 1.464(14) .
C35 H35 0.9500 .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
P1 F1 1.554(8) .
P1 F2 1.508(9) .
P1 F3 1.590(9) .
P1 F4 1.519(9) .
P1 F5 1.572(10) .
P1 F6 1.604(11) .
P2 F7 1.509(8) .
P2 F8 1.440(10) .
P2 F9 1.609(10) .
P2 F10 1.559(10) .
P2 F11 1.564(8) .
P2 F12 1.553(11) .
P3 F13 1.570(7) .
P3 F14 1.621(8) .
P3 F15 1.585(7) .
P3 F16 1.544(8) .
P3 F17 1.558(7) .
P3 F18 1.501(9) .
P4 F19 1.494(18) .
P4 F20 1.49(2) .
P4 F21 1.263(18) .
P4 F22 1.376(17) .
P4 F23 1.439(16) .
P4 F24 1.465(18) .
P5 F25 1.469(13) .
P5 F26 1.517(13) .
P5 F27 1.577(14) .
P5 F28 1.491(14) .
P5 F29 1.587(15) .
P5 F30 1.581(15) .
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_4
C37 S1 C38 C39 0.9(13) . .
C37 C54 S3 C55 176.5(9) . .
C37 C54 S4 C56 -177.1(9) . .
S1 C37 S2 C39 -2.5(7) . .
S1 C37 C54 S3 177.0(5) . .
S1 C37 C54 S4 -1.7(13) . .
S1 C38 C39 S2 -2.8(17) . .
S1 C38 C39 C40 171.4(13) . .
C38 C39 S2 C37 3.0(12) . .
C38 C39 C40 O1 -114.7(18) . .
C39 C40 O1 C41 -174.3(15) . .
S2 C37 S1 C38 1.4(7) . .
S2 C37 C54 S3 -4.8(13) . .
S2 C37 C54 S4 176.5(5) . .
S2 C39 C40 O1 59(2) . .
C40 C39 S2 C37 -171.6(14) . .
C40 O1 C41 C42 -162.5(15) . .
O1 C41 C42 O2 -53(2) . .
C41 C42 O2 C43 -175.5(17) . .
C42 O2 C43 C44 -136(2) . .
O2 C43 C44 O3 -8(4) . .
C43 C44 O3 C45 171(2) . .
C44 O3 C45 C46 86.7(19) . .
O3 C45 C46 O4 64.8(17) . .
C45 C46 O4 C47 172.6(13) . .
C46 O4 C47 C48 68.9(14) . .
O4 C47 C48 O5 176.0(8) . .
C47 C48 O5 C49 177.3(9) . .
C48 O5 C49 C50 5.6(16) . .
C48 O5 C49 C70 -178.0(9) . .
O5 C49 C50 C51 177.4(9) . .
O5 C49 C70 C53 -179.7(9) . .
O5 C49 C70 C69 0.4(14) . .
C49 C50 C51 C52 0.7(18) . .
C50 C49 C70 C53 -3.1(16) . .
C50 C49 C70 C69 177.0(11) . .
C50 C51 C52 C53 -0.5(17) . .
C51 C52 C53 C66 -176.4(10) . .
C51 C52 C53 C70 -1.5(16) . .
C52 C53 C66 O10 -5.9(14) . .
C52 C53 C66 C67 176.0(12) . .
C52 C53 C70 C49 3.2(14) . .
C52 C53 C70 C69 -176.8(10) . .
C53 C66 C67 C68 0.8(18) . .
C54 C37 S1 C38 179.8(9) . .
C54 C37 S2 C39 179.1(10) . .
C54 S3 C55 C56 3.4(11) . .
S3 C54 S4 C56 4.1(6) . .
S3 C55 C56 S4 -1.1(14) . .
S3 C55 C56 C57 176.1(10) . .
C55 C56 S4 C54 -2.0(10) . .
C55 C56 C57 O6 116.9(15) . .
C56 C57 O6 C58 173.2(14) . .
S4 C54 S3 C55 -4.6(7) . .
S4 C56 C57 O6 -66.2(16) . .
C57 C56 S4 C54 -179.1(11) . .
C57 O6 C58 C59 161.8(15) . .
O6 C58 C59 O7 69(2) . .
C58 C59 O7 C60 175.5(16) . .
C59 O7 C60 C61 173(2) . .
O7 C60 C61 O8 -66(3) . .
C60 C61 O8 C62 -72(2) . 2_655
O8 C62 C63 O9 85(2) 2_655 .
C62 C63 O9 C64 138(2) . .
C63 O9 C64 C65 -153.2(13) . .
O9 C64 C65 O10 63.2(12) . .
C64 C65 O10 C66 173.2(9) . .
C65 O10 C66 C53 169.9(8) . .
C65 O10 C66 C67 -12.1(17) . .
O10 C66 C67 C68 -177.1(9) . .
C66 C53 C70 C49 178.3(9) . .
C66 C53 C70 C69 -1.8(14) . .
C66 C67 C68 C69 -2.1(17) . .
C67 C68 C69 C70 1.5(14) . .
C68 C69 C70 C49 -179.6(9) . .
C68 C69 C70 C53 0.4(15) . .
C70 C49 C50 C51 1.1(18) . .
C70 C53 C66 O10 179.2(9) . .
C70 C53 C66 C67 1.1(16) . .
N1 C1 C2 C3 0.4(12) . .
N2 C9 C10 C6 -0.4(14) . .
N2 C11 C12 C13 89.5(13) . .
N2 C11 C12 C17 -84.8(12) . .
N3 C19 C20 C21 3.2(14) . .
N4 C27 C28 C24 1.4(15) . .
N4 C29 C30 C31 86.1(12) . .
N4 C29 C30 C35 -91.7(13) . .
C1 N1 C5 C4 -0.6(13) . .
C1 N1 C36 C33 83.3(12) . .
C1 C2 C3 C4 0.4(13) . .
C1 C2 C3 C6 175.4(7) . .
C2 C3 C4 C5 -1.3(14) . .
C2 C3 C6 C7 13.6(12) . .
C2 C3 C6 C10 -162.8(8) . .
C3 C4 C5 N1 1.4(14) . .
C3 C6 C7 C8 -170.7(8) . .
C3 C6 C10 C9 172.2(8) . .
C4 C3 C6 C7 -171.2(9) . .
C4 C3 C6 C10 12.4(13) . .
C5 N1 C1 C2 -0.3(12) . .
C5 N1 C36 C33 -88.1(12) . .
C6 C3 C4 C5 -176.3(8) . .
C6 C7 C8 N2 -3.2(14) . .
C7 C6 C10 C9 -4.2(14) . .
C8 N2 C9 C10 3.4(14) . .
C8 N2 C11 C12 -89.2(11) . .
C9 N2 C8 C7 -1.7(13) . .
C9 N2 C11 C12 84.4(13) . .
C10 C6 C7 C8 5.9(14) . .
C11 N2 C8 C7 171.8(7) . .
C11 N2 C9 C10 -169.8(8) . .
C11 C12 C13 C14 -173.6(9) . .
C11 C12 C17 C16 171.9(9) . .
C12 C13 C14 C15 3.5(16) . .
C13 C12 C17 C16 -2.1(16) . .
C13 C14 C15 C16 -5.4(16) . .
C13 C14 C15 C18 172.4(9) . .
C14 C15 C16 C17 3.5(16) . .
C14 C15 C18 N3 -95.5(12) . .
C15 C16 C17 C12 0.2(15) . .
C16 C15 C18 N3 82.4(12) . .
C17 C12 C13 C14 0.3(16) . .
C18 N3 C19 C20 -175.9(7) . .
C18 N3 C23 C22 175.8(7) . .
C18 C15 C16 C17 -174.3(9) . .
C19 N3 C18 C15 93.0(11) . .
C19 N3 C23 C22 -0.8(13) . .
C19 C20 C21 C22 -6.4(13) . .
C19 C20 C21 C24 176.4(8) . .
C20 C21 C22 C23 6.1(12) . .
C20 C21 C24 C25 -2.7(13) . .
C20 C21 C24 C28 -177.2(9) . .
C21 C22 C23 N3 -2.7(13) . .
C21 C24 C25 C26 -172.6(7) . .
C21 C24 C28 C27 170.4(8) . .
C22 C21 C24 C25 -179.8(8) . .
C22 C21 C24 C28 5.8(13) . .
C23 N3 C18 C15 -83.7(11) . .
C23 N3 C19 C20 0.7(13) . .
C24 C21 C22 C23 -176.6(7) . .
C24 C25 C26 N4 2.7(13) . .
C25 C24 C28 C27 -4.2(14) . .
C26 N4 C27 C28 3.7(14) . .
C26 N4 C29 C30 -90.8(11) . .
C27 N4 C26 C25 -5.6(14) . .
C27 N4 C29 C30 82.8(12) . .
C28 C24 C25 C26 2.1(12) . .
C29 N4 C26 C25 168.4(8) . .
C29 N4 C27 C28 -169.7(8) . .
C29 C30 C31 C32 -175.4(9) . .
C29 C30 C35 C34 175.4(9) . .
C30 C31 C32 C33 1.0(15) . .
C31 C30 C35 C34 -2.3(16) . .
C31 C32 C33 C34 -4.7(16) . .
C31 C32 C33 C36 172.8(9) . .
C32 C33 C34 C35 4.7(17) . .
C32 C33 C36 N1 -87.5(12) . .
C33 C34 C35 C30 -1.1(16) . .
C34 C33 C36 N1 90.2(13) . .
C35 C30 C31 C32 2.4(16) . .
C36 N1 C1 C2 -172.0(8) . .
C36 N1 C5 C4 170.8(8) . .
C36 C33 C34 C35 -172.8(9) . .
#BEGIN Loops that were not found in dictionaries:
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 -0.800 0.321 0.821 973.1 191.9
#END Loops that were not found in dictionaries
