#------------------------------------------------------------------------------
#$Date: 2019-06-21 03:02:38 +0300 (Fri, 21 Jun 2019) $
#$Revision: 216432 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/36/7123697.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_7123697
loop_
_publ_author_name
'Lei, Ye'
'Shen, Libo'
'Liu, Ji-Ren'
'Jiao, Tianyu'
'Zhang, Yang'
'Zhang, Chi'
'tong, lu'
'Hong, Xin'
'Pan, Yuanjiang'
'Li, Hao'
_publ_section_title
;
 A diquat-contained macrocyclic anion acceptor in pure water
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC03750K
_journal_year                    2019
_chemical_formula_moiety         'C7 H7 O3 S, 3(F6 P), C44 H40 N8 O4'
_chemical_formula_sum            'C51 H47 F18 N8 O7 P3 S'
_chemical_formula_weight         1350.93
_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-06-10
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2019-06-10 deposited with the CCDC.    2019-06-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.4113(5)
_cell_length_b                   33.6611(11)
_cell_length_c                   20.8777(6)
_cell_measurement_reflns_used    5779
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      44.62
_cell_measurement_theta_min      2.93
_cell_volume                     12236.1(6)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      169.99
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.1249
_diffrn_reflns_av_unetI/netI     0.0894
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            38555
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.008
_diffrn_reflns_theta_min         2.934
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.433
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.4301
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1525 before and 0.0890 after correction. The Ratio of minimum to maximum transmission is 0.5729. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_description       prism
_exptl_crystal_F_000             5504
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.715
_refine_diff_density_min         -0.815
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       0.00028(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.318
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         6161
_refine_ls_number_restraints     64
_refine_ls_restrained_S_all      1.316
_refine_ls_R_factor_all          0.2111
_refine_ls_R_factor_gt           0.1307
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3618
_refine_ls_wR_factor_ref         0.4193
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2797
_reflns_number_total             6161
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc03750k2.cif
_cod_data_source_block           wmj18095_sq
_cod_database_code               7123697
_shelx_shelxl_version_number     2018/1
_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   0.972
_shelx_estimated_absorpt_t_min   0.870
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 S1, O4, O3, C7, C5, C6, C1, C4, C2, C3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Fixed Sof: H1A(0.5) H1B(0.5) H1C(0.5) F9(0.75) F11(0.375) F10(0.375) F7(0.5)
 F6(0.5) C28(0.5) H28(0.5) C29(0.5) H29(0.5) C30(0.5) H30(0.5) C31(0.5) H31(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C26(H26A,H26B), C18(H18A,H18B), C11(H11A,H11B)
4.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C5(H5), C4(H4), C2(H2), C24(H24), C21(H21), C12(H12), C16(H16),
 C8(H8), C25(H25), C22(H22), C14(H14), C10(H10), C15(H15), C28(H28), C29(H29),
 C30(H30), C31(H31)
4.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'x+1/2, -y+1/2, z-1/2'
'-x+1/2, y+1/2, 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
S1 S 0.1675(2) 0.3826(2) 0.250000 0.183(3) Uani 1 2 d S TU P . .
O4 O 0.1321(6) 0.3691(4) 0.3065(3) 0.256(5) Uani 1 1 d . U . . .
O3 O 0.2478(7) 0.3653(4) 0.250000 0.238(6) Uani 1 2 d S TU P . .
C7 C 0.1053(9) 0.4580(9) 0.250000 0.201(7) Uani 1 2 d S TU P . .
H7 H 0.056385 0.445520 0.250000 0.241 Uiso 1 2 calc RS T P . .
C5 C 0.2431(6) 0.4540(5) 0.250000 0.113(4) Uani 1 2 d S TU P . .
H5 H 0.289011 0.438717 0.250000 0.136 Uiso 1 2 calc RS T P . .
C6 C 0.1764(8) 0.4357(7) 0.250000 0.154(4) Uani 1 2 d S TU P . .
C1 C 0.1851(12) 0.5622(7) 0.250000 0.213(8) Uani 1 2 d S TU P . .
H1A H 0.228826 0.570116 0.276714 0.319 Uiso 0.5 1 calc GR . . A -1
H1B H 0.137934 0.574004 0.267199 0.319 Uiso 0.5 1 calc GR . . A -1
H1C H 0.193226 0.571639 0.206087 0.319 Uiso 0.5 1 calc GR . . A -1
C4 C 0.2475(9) 0.4936(5) 0.250000 0.138(4) Uani 1 2 d S TU P . .
H4 H 0.295888 0.506689 0.250000 0.166 Uiso 1 2 calc RS T P . .
C2 C 0.1144(15) 0.5001(10) 0.250000 0.236(10) Uani 1 2 d S TU P . .
H2 H 0.069984 0.516482 0.250000 0.284 Uiso 1 2 calc RS T P . .
C3 C 0.1777(10) 0.5157(8) 0.250000 0.165(6) Uani 1 2 d S TU P . .
P4 P 0.000000 0.42361(7) 0.56816(14) 0.0837(9) Uani 1 2 d S T P . .
F13 F 0.000000 0.3850(3) 0.5286(7) 0.224(6) Uani 1 2 d S T P . .
F12 F 0.000000 0.4021(3) 0.6292(5) 0.264(7) Uani 1 2 d S T P . .
F14 F 0.000000 0.4644(2) 0.6041(4) 0.159(3) Uani 1 2 d S T P . .
F16 F 0.0892(3) 0.4232(2) 0.5593(4) 0.191(3) Uani 1 1 d . . . . .
F15 F 0.000000 0.4493(4) 0.5040(6) 0.234(5) Uani 1 2 d S T P . .
P3 P 0.500000 0.43703(14) 0.250000 0.1133(15) Uani 1 4 d S T P . .
F9 F 0.4433(6) 0.4608(3) 0.2978(4) 0.195(4) Uani 0.75 1 d . . . . .
F11 F 0.4277(6) 0.4086(3) 0.250000 0.170(4) Uani 0.75 2 d S T P . .
F10 F 0.500000 0.4063(4) 0.3138(7) 0.192(5) Uani 0.75 2 d S T P . .
P1 P 0.500000 0.30261(8) 0.49004(17) 0.0973(10) Uani 1 2 d S T P . .
F5 F 0.500000 0.3505(2) 0.4800(4) 0.155(3) Uani 1 2 d S T P . .
F3 F 0.500000 0.2995(2) 0.4188(4) 0.161(3) Uani 1 2 d S T P . .
F4 F 0.4111(3) 0.3061(2) 0.4920(3) 0.184(3) Uani 1 1 d . . . . .
F1 F 0.500000 0.3123(3) 0.5654(4) 0.170(3) Uani 1 2 d S T P . .
F2 F 0.500000 0.2578(2) 0.5052(4) 0.176(3) Uani 1 2 d S T P . .
P2 P 0.500000 0.500000 0.500000 0.0733(10) Uani 1 4 d S T P . .
F8 F 0.500000 0.5015(2) 0.4249(3) 0.126(2) Uani 1 2 d S T P . .
F7 F 0.4176(5) 0.4813(3) 0.5050(5) 0.119(4) Uani 0.5 1 d . . . . .
F6 F 0.4671(7) 0.4564(3) 0.4912(6) 0.138(4) Uani 0.5 1 d . . . . .
O1 O 0.2753(4) 0.18682(17) 0.4126(2) 0.1178(19) Uani 1 1 d . . . . .
O2 O 0.3097(5) 0.59266(16) 0.4097(3) 0.132(2) Uani 1 1 d . . . . .
N3 N 0.2913(3) 0.43028(14) 0.4160(2) 0.0673(13) Uani 1 1 d . . . . .
N2 N 0.2811(3) 0.34713(14) 0.4049(2) 0.0682(13) Uani 1 1 d . . . . .
N1 N 0.2832(5) 0.22619(17) 0.4090(3) 0.106(2) Uani 1 1 d . . . . .
N4 N 0.3104(5) 0.55122(18) 0.4064(4) 0.115(2) Uani 1 1 d . . . . .
C24 C 0.2789(4) 0.3075(2) 0.4038(3) 0.0772(18) Uani 1 1 d . . . . .
H24 H 0.322228 0.293360 0.388247 0.093 Uiso 1 1 calc R . . . .
C21 C 0.1544(4) 0.34878(19) 0.4455(3) 0.0801(18) Uani 1 1 d . . . . .
H21 H 0.110942 0.363080 0.460482 0.096 Uiso 1 1 calc R . . . .
C12 C 0.2445(6) 0.5368(2) 0.4131(3) 0.093(2) Uani 1 1 d . . . . .
H12 H 0.201440 0.553878 0.417536 0.112 Uiso 1 1 calc R . . . .
C16 C 0.1577(4) 0.43582(19) 0.4201(3) 0.0759(18) Uani 1 1 d . . . . .
H16 H 0.108375 0.423798 0.421556 0.091 Uiso 1 1 calc R . . . .
C19 C 0.3481(4) 0.36878(19) 0.3786(3) 0.0835(19) Uani 1 1 d . . . . .
H19A H 0.394183 0.351524 0.379253 0.100 Uiso 1 1 calc R . . . .
H19B H 0.338058 0.376801 0.333759 0.100 Uiso 1 1 calc R . . . .
C8 C 0.3854(12) 0.6406(3) 0.2831(6) 0.251(8) Uani 1 1 d . . . . .
H8 H 0.381012 0.665022 0.305694 0.301 Uiso 1 1 calc R . . . .
C25 C 0.2153(5) 0.2434(2) 0.4233(3) 0.092(2) Uani 1 1 d . . . . .
H25 H 0.170273 0.228401 0.431972 0.111 Uiso 1 1 calc R . . . .
C23 C 0.2162(4) 0.2868(2) 0.4243(3) 0.0778(18) Uani 1 1 d . . . . .
C27 C 0.3505(6) 0.1727(3) 0.3152(5) 0.114(3) Uani 1 1 d . . . . .
C17 C 0.2212(3) 0.41242(19) 0.4205(2) 0.0654(15) Uani 1 1 d . . . . .
C20 C 0.2180(3) 0.36914(18) 0.4245(3) 0.0653(15) Uani 1 1 d . . . . .
C22 C 0.1529(4) 0.30758(19) 0.4451(3) 0.0840(19) Uani 1 1 d . . . . .
H22 H 0.108387 0.293779 0.459082 0.101 Uiso 1 1 calc R . . . .
C14 C 0.2983(4) 0.46909(19) 0.4125(3) 0.0773(18) Uani 1 1 d . . . . .
H14 H 0.348072 0.480401 0.408657 0.093 Uiso 1 1 calc R . . . .
C10 C 0.4030(5) 0.5719(3) 0.2854(5) 0.137(4) Uani 1 1 d . . . . .
H10 H 0.410908 0.548041 0.308735 0.165 Uiso 1 1 calc R . . . .
C15 C 0.1632(4) 0.4764(2) 0.4178(3) 0.0811(19) Uani 1 1 d . . . . .
H15 H 0.117990 0.492169 0.418646 0.097 Uiso 1 1 calc R . . . .
C9 C 0.3916(7) 0.6062(3) 0.3157(7) 0.150(4) Uani 1 1 d . . . . .
C13 C 0.2339(4) 0.4943(2) 0.4142(3) 0.0739(17) Uani 1 1 d . . . . .
C26 C 0.3483(6) 0.1704(3) 0.3882(4) 0.127(3) Uani 1 1 d . . . . .
H26A H 0.353573 0.142425 0.402067 0.153 Uiso 1 1 calc R . . . .
H26B H 0.391872 0.185658 0.406280 0.153 Uiso 1 1 calc R . . . .
C18 C 0.3606(4) 0.40353(19) 0.4181(4) 0.087(2) Uani 1 1 d . . . . .
H18A H 0.406251 0.418178 0.402477 0.104 Uiso 1 1 calc R . . . .
H18B H 0.370526 0.395240 0.462821 0.104 Uiso 1 1 calc R . . . .
C11 C 0.3856(9) 0.6061(3) 0.3878(7) 0.170(5) Uani 1 1 d . . . . .
H11A H 0.425561 0.588290 0.405602 0.203 Uiso 1 1 calc R . . . .
H11B H 0.395333 0.633200 0.404113 0.203 Uiso 1 1 calc R . . . .
C28 C 0.3885(12) 0.2054(7) 0.2868(10) 0.140(7) Uani 0.5 1 d . . . B 1
H28 H 0.412137 0.225772 0.311279 0.168 Uiso 0.5 1 calc R . . B 1
C29 C 0.3256(17) 0.1408(7) 0.2822(9) 0.157(9) Uani 0.5 1 d . . . B 1
H29 H 0.307790 0.118034 0.304628 0.188 Uiso 0.5 1 calc R . . B 1
C30 C 0.2819(13) 0.1774(8) 0.2802(9) 0.161(9) Uani 0.5 1 d . . . B 2
H30 H 0.234795 0.180599 0.302543 0.194 Uiso 0.5 1 calc R . . B 2
C31 C 0.4079(13) 0.1657(6) 0.2850(9) 0.121(6) Uani 0.5 1 d . . . B 2
H31 H 0.454281 0.160125 0.307208 0.145 Uiso 0.5 1 calc R . . B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0150 0.0070 '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'
F F 0.0600 0.0410 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0410 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 '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
O4 S1 O4 114.0(7) 10_556 .
O4 S1 O3 106.3(7) 10_556 .
O4 S1 O3 106.3(7) . .
O4 S1 C6 111.0(6) 10_556 .
O4 S1 C6 111.1(6) . .
O3 S1 C6 107.7(7) . .
C6 C7 H7 122.6 . .
C2 C7 H7 122.6 . .
C2 C7 C6 115(2) . .
C6 C5 H5 119.4 . .
C6 C5 C4 121.2(16) . .
C4 C5 H5 119.4 . .
C7 C6 S1 116.3(14) . .
C5 C6 S1 122.8(14) . .
C5 C6 C7 121(2) . .
H1A C1 H1B 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C3 C1 H1A 109.5 . .
C3 C1 H1B 109.5 . .
C3 C1 H1C 109.5 . .
C5 C4 H4 121.0 . .
C5 C4 C3 118.1(19) . .
C3 C4 H4 121.0 . .
C7 C2 H2 119.1 . .
C3 C2 C7 122(3) . .
C3 C2 H2 119.1 . .
C4 C3 C1 116.7(19) . .
C2 C3 C1 120(2) . .
C2 C3 C4 123(3) . .
F13 P4 F14 176.2(7) . .
F13 P4 F16 85.9(3) . .
F13 P4 F16 85.9(3) . 12
F13 P4 F15 90.4(8) . .
F12 P4 F13 92.9(7) . .
F12 P4 F14 90.9(6) . .
F12 P4 F16 95.6(3) . .
F12 P4 F16 95.6(3) . 12
F12 P4 F15 176.8(7) . .
F14 P4 F15 85.8(6) . .
F16 P4 F14 93.8(3) . .
F16 P4 F14 93.8(3) 12 .
F16 P4 F16 166.3(6) 12 .
F16 P4 F15 84.6(3) 12 .
F16 P4 F15 84.6(3) . .
F9 P3 F9 76.2(7) 12_655 3_655
F9 P3 F9 120.6(8) 12_655 10_556
F9 P3 F9 120.6(8) . 3_655
F9 P3 F9 75.4(7) . 12_655
F9 P3 F9 75.4(7) 10_556 3_655
F9 P3 F9 76.2(7) . 10_556
F9 P3 F10 142.3(4) . 3_655
F9 P3 F10 142.3(4) . 10_556
F9 P3 F10 142.3(4) 3_655 12_655
F9 P3 F10 142.3(4) 10_556 .
F9 P3 F10 142.3(4) 12_655 10_556
F9 P3 F10 79.4(5) 10_556 10_556
F9 P3 F10 142.3(4) 10_556 12_655
F9 P3 F10 79.4(5) 12_655 .
F9 P3 F10 142.3(4) 3_655 .
F9 P3 F10 79.4(5) . 12_655
F9 P3 F10 79.4(5) 10_556 3_655
F9 P3 F10 79.4(5) 12_655 12_655
F9 P3 F10 79.4(5) 3_655 3_655
F9 P3 F10 79.4(5) 3_655 10_556
F9 P3 F10 142.3(4) 12_655 3_655
F9 P3 F10 79.4(5) . .
F11 P3 F9 141.9(3) . 3_655
F11 P3 F9 141.9(3) . 12_655
F11 P3 F9 79.2(5) 3_655 3_655
F11 P3 F9 79.2(5) . .
F11 P3 F9 141.9(3) 3_655 .
F11 P3 F9 79.2(5) 3_655 12_655
F11 P3 F9 79.2(5) . 10_556
F11 P3 F9 141.9(3) 3_655 10_556
F11 P3 F11 105.6(9) . 3_655
F11 P3 F10 68.2(4) 3_655 3_655
F11 P3 F10 68.2(4) . 3_655
F11 P3 F10 68.2(4) . .
F11 P3 F10 68.2(4) 3_655 .
F11 P3 F10 68.2(4) . 12_655
F11 P3 F10 68.2(4) 3_655 10_556
F11 P3 F10 68.2(4) . 10_556
F11 P3 F10 68.2(4) 3_655 12_655
F10 P3 F10 104.4(10) 3_655 .
F10 P3 F10 104.4(10) 10_556 12_655
F10 P3 F10 104.4(10) 10_556 .
F10 P3 F10 104.4(10) 3_655 12_655
F10 P3 F10 0.0(10) 3_655 10_556
F10 P3 F10 0.0(10) . 12_655
F10 F10 P3 0(10) 12_655 .
F3 P1 F5 86.6(4) . .
F3 P1 F4 91.8(3) . 12_655
F3 P1 F4 91.8(3) . .
F3 P1 F1 172.4(5) . .
F3 P1 F2 97.8(5) . .
F4 P1 F5 86.0(3) 12_655 .
F4 P1 F5 86.0(3) . .
F4 P1 F4 170.9(6) 12_655 .
F4 P1 F1 87.6(3) . .
F4 P1 F1 87.6(3) 12_655 .
F1 P1 F5 85.8(5) . .
F2 P1 F5 175.6(5) . .
F2 P1 F4 93.9(3) . .
F2 P1 F4 93.9(3) . 12_655
F2 P1 F1 89.8(5) . .
F8 P2 F8 180.0 9_666 .
F8 P2 F7 85.4(4) 9_666 12_655
F8 P2 F7 94.6(4) . 12_655
F8 P2 F7 85.4(4) . 9_666
F8 P2 F7 85.4(4) . 4_566
F8 P2 F7 94.6(4) 9_666 9_666
F8 P2 F7 94.6(4) . .
F8 P2 F7 85.4(4) 9_666 .
F8 P2 F7 94.6(4) 9_666 4_566
F8 P2 F6 94.9(5) 9_666 .
F8 P2 F6 94.9(5) . 9_666
F8 P2 F6 94.9(5) 9_666 12_655
F8 P2 F6 85.1(5) 9_666 4_566
F8 P2 F6 94.9(5) . 4_566
F8 P2 F6 85.1(5) . .
F8 P2 F6 85.1(5) . 12_655
F8 P2 F6 85.1(5) 9_666 9_666
F7 P2 F7 48.0(9) 9_666 12_655
F7 P2 F7 180.0 12_655 4_566
F7 P2 F7 132.0(9) 9_666 4_566
F7 P2 F7 180.0(7) 9_666 .
F7 P2 F7 48.0(9) 4_566 .
F7 P2 F7 132.0(9) 12_655 .
F7 P2 F6 91.9(8) 12_655 9_666
F7 P2 F6 91.9(8) . 4_566
F7 P2 F6 46.1(4) 12_655 12_655
F7 P2 F6 133.9(4) 9_666 .
F7 P2 F6 91.9(8) 9_666 12_655
F7 P2 F6 46.1(4) 4_566 4_566
F7 P2 F6 133.9(4) 4_566 12_655
F7 P2 F6 88.1(8) . 12_655
F7 P2 F6 91.9(8) 4_566 .
F7 P2 F6 88.1(8) 9_666 4_566
F7 P2 F6 133.9(4) . 9_666
F7 P2 F6 133.9(4) 12_655 4_566
F7 P2 F6 46.1(4) 9_666 9_666
F7 P2 F6 88.1(8) 12_655 .
F7 P2 F6 88.1(8) 4_566 9_666
F7 P2 F6 46.1(4) . .
F6 P2 F6 137.7(9) 9_666 12_655
F6 P2 F6 42.3(9) 9_666 4_566
F6 P2 F6 180.0(9) 12_655 4_566
F6 P2 F6 137.7(9) . 4_566
F6 P2 F6 42.3(9) . 12_655
F6 P2 F6 180.0(9) . 9_666
F7 F7 P2 66.0(4) 4_566 .
F6 F6 P2 68.9(5) 12_655 .
N1 O1 C26 105.2(7) . .
N4 O2 C11 106.5(8) . .
C17 N3 C18 116.8(5) . .
C14 N3 C17 121.7(5) . .
C14 N3 C18 121.5(5) . .
C24 N2 C19 120.5(5) . .
C24 N2 C20 121.1(5) . .
C20 N2 C19 118.1(5) . .
O1 N1 C25 108.8(7) . .
C12 N4 O2 112.0(8) . .
N2 C24 H24 119.0 . .
N2 C24 C23 121.9(6) . .
C23 C24 H24 119.0 . .
C20 C21 H21 119.6 . .
C20 C21 C22 120.8(6) . .
C22 C21 H21 119.6 . .
N4 C12 H12 119.9 . .
N4 C12 C13 120.3(7) . .
C13 C12 H12 119.9 . .
C17 C16 H16 119.3 . .
C17 C16 C15 121.4(6) . .
C15 C16 H16 119.3 . .
N2 C19 H19A 110.2 . .
N2 C19 H19B 110.2 . .
H19A C19 H19B 108.5 . .
C18 C19 N2 107.7(5) . .
C18 C19 H19A 110.2 . .
C18 C19 H19B 110.2 . .
C8 C8 H8 119.8 10_556 .
C9 C8 C8 120.4(8) . 10_556
C9 C8 H8 119.8 . .
N1 C25 H25 122.5 . .
N1 C25 C23 115.0(7) . .
C23 C25 H25 122.5 . .
C24 C23 C25 121.0(7) . .
C24 C23 C22 118.6(6) . .
C22 C23 C25 120.3(7) . .
C28 C27 C26 117.9(12) . .
C29 C27 C26 117.7(12) . .
C29 C27 C28 123.7(15) . .
C30 C27 C26 120.2(12) . .
C31 C27 C26 122.2(12) . .
C31 C27 C30 117.0(15) . .
N3 C17 C20 118.6(5) . .
C16 C17 N3 118.2(6) . .
C16 C17 C20 123.2(6) . .
N2 C20 C17 119.0(5) . .
C21 C20 N2 117.7(6) . .
C21 C20 C17 123.2(5) . .
C21 C22 H22 120.1 . .
C23 C22 C21 119.7(6) . .
C23 C22 H22 120.1 . .
N3 C14 H14 119.2 . .
N3 C14 C13 121.7(6) . .
C13 C14 H14 119.2 . .
C10 C10 H10 120.8 10_556 .
C9 C10 C10 118.4(7) . 10_556
C9 C10 H10 120.8 . .
C16 C15 H15 119.9 . .
C16 C15 C13 120.2(6) . .
C13 C15 H15 119.9 . .
C8 C9 C11 120.1(11) . .
C10 C9 C8 121.1(14) . .
C10 C9 C11 118.8(10) . .
C14 C13 C12 119.7(7) . .
C15 C13 C12 123.5(7) . .
C15 C13 C14 116.8(6) . .
O1 C26 C27 110.3(7) . .
O1 C26 H26A 109.6 . .
O1 C26 H26B 109.6 . .
C27 C26 H26A 109.6 . .
C27 C26 H26B 109.6 . .
H26A C26 H26B 108.1 . .
N3 C18 H18A 109.6 . .
N3 C18 H18B 109.6 . .
C19 C18 N3 110.3(5) . .
C19 C18 H18A 109.6 . .
C19 C18 H18B 109.6 . .
H18A C18 H18B 108.1 . .
O2 C11 C9 111.9(9) . .
O2 C11 H11A 109.2 . .
O2 C11 H11B 109.2 . .
C9 C11 H11A 109.2 . .
C9 C11 H11B 109.2 . .
H11A C11 H11B 107.9 . .
C27 C28 C28 114.8(9) . 10_556
C27 C28 H28 122.6 . .
C28 C28 H28 122.6 10_556 .
C27 C29 H29 119.6 . .
C29 C29 C27 120.8(10) 10_556 .
C29 C29 H29 119.6 10_556 .
C27 C30 H30 119.4 . .
C30 C30 C27 121.3(9) 10_556 .
C30 C30 H30 119.4 10_556 .
C27 C31 C31 121.6(10) . 10_556
C27 C31 H31 119.2 . .
C31 C31 H31 119.2 10_556 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 O4 1.405(7) 10_556
S1 O4 1.405(7) .
S1 O3 1.514(14) .
S1 C6 1.79(2) .
C7 H7 0.9500 .
C7 C6 1.45(2) .
C7 C2 1.43(3) .
C5 H5 0.9500 .
C5 C6 1.315(18) .
C5 C4 1.336(17) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C1 C3 1.57(3) .
C4 H4 0.9500 .
C4 C3 1.43(2) .
C2 H2 0.9500 .
C2 C3 1.22(3) .
P4 F13 1.540(7) .
P4 F12 1.465(9) .
P4 F14 1.565(7) .
P4 F16 1.564(5) .
P4 F16 1.564(5) 12
P4 F15 1.596(10) .
P3 F9 1.616(8) .
P3 F9 1.616(8) 3_655
P3 F9 1.616(8) 10_556
P3 F9 1.616(8) 12_655
P3 F11 1.580(11) 3_655
P3 F11 1.580(11) .
P3 F10 1.686(14) 3_655
P3 F10 1.686(14) 10_556
P3 F10 1.686(14) .
P3 F10 1.686(14) 12_655
F10 F10 0.00(3) 12_655
P1 F5 1.626(7) .
P1 F3 1.490(8) .
P1 F4 1.553(5) 12_655
P1 F4 1.553(5) .
P1 F1 1.607(9) .
P1 F2 1.543(7) .
P2 F8 1.568(5) .
P2 F8 1.568(5) 9_666
P2 F7 1.570(8) 9_666
P2 F7 1.570(8) 4_566
P2 F7 1.570(8) 12_655
P2 F7 1.570(8) .
P2 F6 1.586(9) .
P2 F6 1.586(9) 9_666
P2 F6 1.586(9) 12_655
P2 F6 1.586(9) 4_566
F7 F7 1.28(2) 4_566
F6 F6 1.14(2) 12_655
O1 N1 1.334(7) .
O1 C26 1.476(9) .
O2 N4 1.396(8) .
O2 C11 1.470(14) .
N3 C17 1.363(7) .
N3 C14 1.314(7) .
N3 C18 1.506(7) .
N2 C24 1.334(7) .
N2 C19 1.482(7) .
N2 C20 1.387(7) .
N1 C25 1.350(9) .
N4 C12 1.253(10) .
C24 H24 0.9500 .
C24 C23 1.365(9) .
C21 H21 0.9500 .
C21 C20 1.373(8) .
C21 C22 1.387(8) .
C12 H12 0.9500 .
C12 C13 1.441(10) .
C16 H16 0.9500 .
C16 C17 1.358(8) .
C16 C15 1.370(9) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C19 C18 1.448(9) .
C8 C8 1.38(2) 10_556
C8 H8 0.9500 .
C8 C9 1.349(14) .
C25 H25 0.9500 .
C25 C23 1.461(9) .
C23 C22 1.375(9) .
C27 C26 1.527(12) .
C27 C28 1.42(2) .
C27 C29 1.35(3) .
C27 C30 1.41(2) .
C27 C31 1.21(2) .
C17 C20 1.460(8) .
C22 H22 0.9500 .
C14 H14 0.9500 .
C14 C13 1.407(9) .
C10 C10 1.48(2) 10_556
C10 H10 0.9500 .
C10 C9 1.331(13) .
C15 H15 0.9500 .
C15 C13 1.373(9) .
C9 C11 1.507(16) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C28 C28 1.54(4) 10_556
C28 H28 0.9500 .
C29 C29 1.34(4) 10_556
C29 H29 0.9500 .
C30 C30 1.26(4) 10_556
C30 H30 0.9500 .
C31 C31 1.46(4) 10_556
C31 H31 0.9500 .
