# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ic18248
_database_code_depnum_ccdc_archive 'CCDC 1814686'
_audit_update_record             
;
2018-01-04 deposited with the CCDC.
2018-04-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H41 N O4 S'
_chemical_formula_weight         451.65

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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   57.9542(14)
_cell_length_b                   8.3909(2)
_cell_length_c                   10.5626(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5136.5(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9102
_cell_measurement_theta_min      3.05
_cell_measurement_theta_max      70.13

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_F_000             1968
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.303
_exptl_crystal_size_min          0.046
_exptl_absorpt_coefficient_mu    1.345
_shelx_estimated_absorpt_T_min   0.681
_shelx_estimated_absorpt_T_max   0.941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6507
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21751
_diffrn_reflns_av_unetI/netI     0.0102
_diffrn_reflns_av_R_equivalents  0.0148
_diffrn_reflns_limit_h_min       -70
_diffrn_reflns_limit_h_max       70
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.050
_diffrn_reflns_theta_max         69.981
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             4854
_reflns_number_gt                4612
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0462P)²+1.3646P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4854
_refine_ls_number_parameters     289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0291
_refine_ls_wR_factor_ref         0.0856
_refine_ls_wR_factor_gt          0.0839
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.18301(2) 0.31742(3) 0.01800(2) 0.02426(9) Uani 1 1 d . . . . .
O1 O 0.19153(2) 0.48044(10) 0.01843(8) 0.0373(2) Uani 1 1 d . . . . .
O2 O 0.18690(2) 0.23728(10) 0.13798(7) 0.03469(19) Uani 1 1 d . . . . .
O3 O 0.19138(2) 0.22655(10) -0.09010(7) 0.03457(19) Uani 1 1 d . . . . .
O4 O 0.21790(2) 0.58998(13) 0.22467(10) 0.0472(2) Uani 1 1 d . . . . .
H4A H 0.2086(3) 0.551(2) 0.1679(17) 0.056(5) Uiso 1 1 d . . . . .
H4B H 0.2091(3) 0.634(2) 0.2774(17) 0.060(5) Uiso 1 1 d . . . . .
N1 N 0.20197(2) 0.85328(11) -0.00184(8) 0.02596(19) Uani 1 1 d . . . . .
C1 C 0.21166(2) 0.76557(13) -0.09477(10) 0.0304(2) Uani 1 1 d . . . . .
H1 H 0.2022 0.7029 -0.1490 0.036 Uiso 1 1 calc R U . . .
C2 C 0.23525(2) 0.76710(16) -0.11087(12) 0.0405(3) Uani 1 1 d . . . . .
H2 H 0.2421 0.7075 -0.1774 0.049 Uiso 1 1 calc R U . . .
C3 C 0.24887(2) 0.85565(18) -0.02991(13) 0.0440(3) Uani 1 1 d . . . . .
H3 H 0.2652 0.8563 -0.0398 0.053 Uiso 1 1 calc R U . . .
C4 C 0.23869(2) 0.94310(15) 0.06538(13) 0.0402(3) Uani 1 1 d . . . . .
H4 H 0.2479 1.0037 0.1222 0.048 Uiso 1 1 calc R U . . .
C5 C 0.21511(2) 0.94158(14) 0.07728(12) 0.0342(3) Uani 1 1 d . . . . .
H5 H 0.2080 1.0032 0.1417 0.041 Uiso 1 1 calc R U . . .
C6 C 0.17704(2) 0.85447(13) 0.01367(10) 0.0257(2) Uani 1 1 d . . . . .
C7 C 0.16318(2) 0.85819(14) -0.09268(11) 0.0300(2) Uani 1 1 d . . . . .
H7 H 0.1698 0.8587 -0.1750 0.036 Uiso 1 1 calc R U . . .
C8 C 0.13936(2) 0.86112(15) -0.07687(12) 0.0354(3) Uani 1 1 d . . . . .
H8 H 0.1296 0.8626 -0.1491 0.042 Uiso 1 1 calc R U . . .
C9 C 0.12980(2) 0.86189(15) 0.04305(13) 0.0371(3) Uani 1 1 d . . . . .
H9 H 0.1135 0.8649 0.0533 0.044 Uiso 1 1 calc R U . . .
C10 C 0.14402(2) 0.85821(15) 0.14789(12) 0.0371(3) Uani 1 1 d . . . . .
H10 H 0.1374 0.8591 0.2303 0.045 Uiso 1 1 calc R U . . .
C11 C 0.16782(2) 0.85329(14) 0.13424(11) 0.0316(2) Uani 1 1 d . . . . .
H11 H 0.1776 0.8492 0.2064 0.038 Uiso 1 1 calc R U . . .
C12 C 0.15255(2) 0.33139(15) 0.00094(11) 0.0320(3) Uani 1 1 d . . . . .
H12A H 0.1489 0.3940 -0.0760 0.038 Uiso 1 1 calc R U . . .
H12B H 0.1461 0.2232 -0.0103 0.038 Uiso 1 1 calc R U . . .
C13 C 0.14128(2) 0.40987(15) 0.11499(11) 0.0332(3) Uani 1 1 d . . . . .
H13A H 0.1486 0.5151 0.1291 0.040 Uiso 1 1 calc R U . . .
H13B H 0.1443 0.3437 0.1908 0.040 Uiso 1 1 calc R U . . .
C14 C 0.11532(2) 0.43275(16) 0.10097(11) 0.0353(3) Uani 1 1 d . . . . .
H14A H 0.1123 0.5095 0.0317 0.042 Uiso 1 1 calc R U . . .
H14B H 0.1082 0.3298 0.0773 0.042 Uiso 1 1 calc R U . . .
C15 C 0.10420(2) 0.49380(16) 0.22231(11) 0.0358(3) Uani 1 1 d . . . . .
H15A H 0.1125 0.5909 0.2499 0.043 Uiso 1 1 calc R U . . .
H15B H 0.1062 0.4123 0.2892 0.043 Uiso 1 1 calc R U . . .
C16 C 0.07863(2) 0.53282(16) 0.21037(11) 0.0367(3) Uani 1 1 d . . . . .
H16A H 0.0766 0.6183 0.1467 0.044 Uiso 1 1 calc R U . . .
H16B H 0.0704 0.4373 0.1792 0.044 Uiso 1 1 calc R U . . .
C17 C 0.06780(2) 0.58615(16) 0.33453(12) 0.0372(3) Uani 1 1 d . . . . .
H17A H 0.0763 0.6802 0.3664 0.045 Uiso 1 1 calc R U . . .
H17B H 0.0696 0.4997 0.3976 0.045 Uiso 1 1 calc R U . . .
C18 C 0.04225(2) 0.62888(16) 0.32359(12) 0.0375(3) Uani 1 1 d . . . . .
H18A H 0.0405 0.7167 0.2618 0.045 Uiso 1 1 calc R U . . .
H18B H 0.0338 0.5355 0.2902 0.045 Uiso 1 1 calc R U . . .
C19 C 0.03133(2) 0.67930(16) 0.44838(12) 0.0380(3) Uani 1 1 d . . . . .
H19A H 0.0399 0.7720 0.4825 0.046 Uiso 1 1 calc R U . . .
H19B H 0.0328 0.5910 0.5100 0.046 Uiso 1 1 calc R U . . .
C20 C 0.00588(2) 0.72358(16) 0.43537(12) 0.0376(3) Uani 1 1 d . . . . .
H20A H 0.0045 0.8120 0.3738 0.045 Uiso 1 1 calc R U . . .
H20B H -0.0026 0.6310 0.4005 0.045 Uiso 1 1 calc R U . . .
C21 C -0.00546(2) 0.77362(16) 0.55914(12) 0.0380(3) Uani 1 1 d . . . . .
H21A H 0.0029 0.8666 0.5941 0.046 Uiso 1 1 calc R U . . .
H21B H -0.0041 0.6853 0.6209 0.046 Uiso 1 1 calc R U . . .
C22 C -0.03087(2) 0.81710(16) 0.54361(12) 0.0383(3) Uani 1 1 d . . . . .
H22A H -0.0322 0.9044 0.4809 0.046 Uiso 1 1 calc R U . . .
H22B H -0.0392 0.7237 0.5093 0.046 Uiso 1 1 calc R U . . .
C23 C -0.04247(2) 0.86918(16) 0.66604(12) 0.0387(3) Uani 1 1 d . . . . .
H23A H -0.0412 0.7821 0.7288 0.046 Uiso 1 1 calc R U . . .
H23B H -0.0342 0.9629 0.7002 0.046 Uiso 1 1 calc R U . . .
C24 C -0.06780(2) 0.91182(18) 0.64979(13) 0.0449(3) Uani 1 1 d . . . . .
H24A H -0.0691 0.9980 0.5862 0.054 Uiso 1 1 calc R U . . .
H24B H -0.0762 0.8177 0.6168 0.054 Uiso 1 1 calc R U . . .
C25 C -0.07916(2) 0.9657(2) 0.77204(15) 0.0551(4) Uani 1 1 d . . . . .
H25A H -0.0785 0.8792 0.8343 0.083 Uiso 1 1 calc R U . . .
H25B H -0.0953 0.9937 0.7555 0.083 Uiso 1 1 calc R U . . .
H25C H -0.0710 1.0591 0.8053 0.083 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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
S1 O2 1.4523(8) . ?
S1 O1 1.4543(9) . ?
S1 O3 1.4562(8) . ?
S1 C12 1.7783(11) . ?
N1 C1 1.3491(14) . ?
N1 C5 1.3517(14) . ?
N1 C6 1.4543(13) . ?
C1 C2 1.3779(16) . ?
C2 C3 1.381(2) . ?
C3 C4 1.378(2) . ?
C4 C5 1.3724(16) . ?
C6 C11 1.3810(16) . ?
C6 C7 1.3816(15) . ?
C7 C8 1.3903(15) . ?
C8 C9 1.3827(18) . ?
C9 C10 1.3809(18) . ?
C10 C11 1.3877(16) . ?
C12 C13 1.5202(15) . ?
C13 C14 1.5239(14) . ?
C14 C15 1.5233(16) . ?
C15 C16 1.5233(15) . ?
C16 C17 1.5211(16) . ?
C17 C18 1.5280(15) . ?
C18 C19 1.5220(16) . ?
C19 C20 1.5273(15) . ?
C20 C21 1.5222(16) . ?
C21 C22 1.5264(15) . ?
C22 C23 1.5215(16) . ?
C23 C24 1.5207(16) . ?
C24 C25 1.5185(18) . ?

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
O2 S1 O1 112.33(5) . . ?
O2 S1 O3 112.96(5) . . ?
O1 S1 O3 112.44(5) . . ?
O2 S1 C12 105.85(5) . . ?
O1 S1 C12 105.99(5) . . ?
O3 S1 C12 106.61(5) . . ?
C1 N1 C5 120.97(10) . . ?
C1 N1 C6 119.93(9) . . ?
C5 N1 C6 119.09(9) . . ?
N1 C1 C2 119.83(11) . . ?
C1 C2 C3 119.73(12) . . ?
C4 C3 C2 119.60(11) . . ?
C5 C4 C3 119.22(12) . . ?
N1 C5 C4 120.62(11) . . ?
C11 C6 C7 121.67(10) . . ?
C11 C6 N1 119.22(9) . . ?
C7 C6 N1 119.11(9) . . ?
C6 C7 C8 118.69(10) . . ?
C9 C8 C7 120.54(11) . . ?
C10 C9 C8 119.68(11) . . ?
C9 C10 C11 120.71(11) . . ?
C6 C11 C10 118.70(11) . . ?
C13 C12 S1 111.99(8) . . ?
C12 C13 C14 113.67(10) . . ?
C15 C14 C13 112.22(10) . . ?
C14 C15 C16 114.47(10) . . ?
C17 C16 C15 113.15(10) . . ?
C16 C17 C18 113.80(10) . . ?
C19 C18 C17 113.74(10) . . ?
C18 C19 C20 113.02(10) . . ?
C21 C20 C19 114.00(10) . . ?
C20 C21 C22 112.97(10) . . ?
C23 C22 C21 113.80(10) . . ?
C24 C23 C22 113.45(11) . . ?
C25 C24 C23 113.13(11) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1 H1 O2 0.95 2.47 3.1666(14) 130.0 7_565
C7 H7 O2 0.95 2.35 3.2596(13) 159.5 7_565
C5 H5 O2 0.95 2.31 3.0399(14) 132.9 1_565
C11 H11 O3 0.95 2.38 3.2849(14) 159.2 7_566
C4 H4 O4 0.95 2.37 3.2678(15) 157.0 8_665
O4 H4B S1 0.840(19) 2.985(19) 3.7807(10) 158.8(15) 7_566
O4 H4B O3 0.840(19) 2.094(19) 2.9258(13) 170.1(16) 7_566
O4 H4A S1 0.870(18) 2.925(18) 3.7531(11) 159.6(14) .
O4 H4A O1 0.870(18) 1.955(19) 2.8154(13) 169.7(16) .

_refine_diff_density_max         0.291
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.032

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ic18172_twin
_database_code_depnum_ccdc_archive 'CCDC 1814687'
_audit_update_record             
;
2018-01-04 deposited with the CCDC.
2018-04-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H34 F6 N O P'
_chemical_formula_weight         485.48

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.4477(3)
_cell_length_b                   10.1370(3)
_cell_length_c                   29.0003(8)
_cell_angle_alpha                97.1637(10)
_cell_angle_beta                 91.7536(12)
_cell_angle_gamma                94.3756(11)
_cell_volume                     2454.83(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    250(2)
_cell_measurement_reflns_used    9166
_cell_measurement_theta_min      3.07
_cell_measurement_theta_max      70.07

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_F_000             1024
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.348
_exptl_crystal_size_mid          0.205
_exptl_crystal_size_min          0.054
_exptl_absorpt_coefficient_mu    1.537
_shelx_estimated_absorpt_T_min   0.617
_shelx_estimated_absorpt_T_max   0.922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4655
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      250(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9264
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         3.074
_diffrn_reflns_theta_max         69.989
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             9264
_reflns_number_gt                6579
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Refined as a 3-component twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0647P)²+0.5110P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9264
_refine_ls_number_parameters     581
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0508
_refine_ls_wR_factor_ref         0.1529
_refine_ls_wR_factor_gt          0.1347
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
O1 O 0.1520(2) 0.01835(17) 0.20507(5) 0.0674(5) Uani 1 1 d . . . . .
N1 N 0.3323(2) 0.09249(16) 0.39361(6) 0.0402(4) Uani 1 1 d . . . . .
C1 C 0.4031(3) 0.2083(2) 0.41506(7) 0.0455(5) Uani 1 1 d . . . . .
H1 H 0.4356 0.2764 0.3974 0.055 Uiso 1 1 calc R U . . .
C2 C 0.4283(3) 0.2281(2) 0.46251(8) 0.0490(5) Uani 1 1 d . . . . .
H2 H 0.4764 0.3097 0.4773 0.059 Uiso 1 1 calc R U . . .
C3 C 0.3822(3) 0.1270(2) 0.48824(7) 0.0496(5) Uani 1 1 d . . . . .
H3 H 0.3973 0.1394 0.5208 0.060 Uiso 1 1 calc R U . . .
C4 C 0.3140(3) 0.0081(2) 0.46576(7) 0.0500(5) Uani 1 1 d . . . . .
H4 H 0.2848 -0.0624 0.4828 0.060 Uiso 1 1 calc R U . . .
C5 C 0.2887(3) -0.0076(2) 0.41834(7) 0.0453(5) Uani 1 1 d . . . . .
H5 H 0.2406 -0.0886 0.4030 0.054 Uiso 1 1 calc R U . . .
C6 C 0.2937(3) 0.0768(2) 0.34393(7) 0.0433(5) Uani 1 1 d . . . . .
C7 C 0.3024(3) -0.0450(2) 0.31759(8) 0.0567(6) Uani 1 1 d . . . . .
H7 H 0.3409 -0.1166 0.3310 0.068 Uiso 1 1 calc R U . . .
C8 C 0.2538(4) -0.0607(2) 0.27109(8) 0.0629(7) Uani 1 1 d . . . . .
H8 H 0.2579 -0.1438 0.2529 0.076 Uiso 1 1 calc R U . . .
C9 C 0.1987(3) 0.0459(2) 0.25107(7) 0.0533(6) Uani 1 1 d . . . . .
C10 C 0.1946(3) 0.1681(2) 0.27757(7) 0.0520(6) Uani 1 1 d . . . . .
H10 H 0.1609 0.2411 0.2639 0.062 Uiso 1 1 calc R U . . .
C11 C 0.2402(3) 0.1832(2) 0.32437(7) 0.0469(5) Uani 1 1 d . . . . .
H11 H 0.2347 0.2658 0.3427 0.056 Uiso 1 1 calc R U . . .
C12 C 0.1007(3) 0.1269(2) 0.18301(8) 0.0574(6) Uani 1 1 d . . . . .
H12A H 0.1869 0.1979 0.1846 0.069 Uiso 1 1 calc R U . . .
H12B H 0.0101 0.1634 0.1990 0.069 Uiso 1 1 calc R U . . .
C13 C 0.0534(3) 0.0776(2) 0.13293(8) 0.0570(6) Uani 1 1 d . . . . .
H13A H -0.0360 0.0095 0.1316 0.068 Uiso 1 1 calc R U . . .
H13B H 0.1426 0.0363 0.1177 0.068 Uiso 1 1 calc R U . . .
C14 C 0.0059(3) 0.1912(2) 0.10712(8) 0.0563(6) Uani 1 1 d . . . . .
H14A H -0.0820 0.2327 0.1229 0.068 Uiso 1 1 calc R U . . .
H14B H 0.0959 0.2589 0.1087 0.068 Uiso 1 1 calc R U . . .
C15 C -0.0442(3) 0.1485(2) 0.05647(8) 0.0569(6) Uani 1 1 d . . . . .
H15A H -0.1359 0.0825 0.0548 0.068 Uiso 1 1 calc R U . . .
H15B H 0.0427 0.1052 0.0407 0.068 Uiso 1 1 calc R U . . .
C16 C -0.0878(3) 0.2631(2) 0.03072(8) 0.0566(6) Uani 1 1 d . . . . .
H16A H -0.1767 0.3048 0.0460 0.068 Uiso 1 1 calc R U . . .
H16B H 0.0029 0.3303 0.0333 0.068 Uiso 1 1 calc R U . . .
C17 C -0.1337(3) 0.2226(2) -0.02031(8) 0.0566(6) Uani 1 1 d . . . . .
H17A H -0.0453 0.1800 -0.0355 0.068 Uiso 1 1 calc R U . . .
H17B H -0.2252 0.1562 -0.0228 0.068 Uiso 1 1 calc R U . . .
C18 C -0.1754(3) 0.3373(2) -0.04610(8) 0.0578(6) Uani 1 1 d . . . . .
H18A H -0.0855 0.4053 -0.0426 0.069 Uiso 1 1 calc R U . . .
H18B H -0.2665 0.3777 -0.0316 0.069 Uiso 1 1 calc R U . . .
C19 C -0.2154(3) 0.2976(2) -0.09763(8) 0.0569(6) Uani 1 1 d . . . . .
H19A H -0.1246 0.2569 -0.1121 0.068 Uiso 1 1 calc R U . . .
H19B H -0.3057 0.2300 -0.1012 0.068 Uiso 1 1 calc R U . . .
C20 C -0.2562(4) 0.4128(2) -0.12331(8) 0.0614(7) Uani 1 1 d . . . . .
H20A H -0.1693 0.4833 -0.1178 0.074 Uiso 1 1 calc R U . . .
H20B H -0.3519 0.4493 -0.1103 0.074 Uiso 1 1 calc R U . . .
C21 C -0.2848(4) 0.3752(3) -0.17543(8) 0.0635(7) Uani 1 1 d . . . . .
H21A H -0.1891 0.3387 -0.1884 0.076 Uiso 1 1 calc R U . . .
H21B H -0.3717 0.3046 -0.1809 0.076 Uiso 1 1 calc R U . . .
C22 C -0.3256(5) 0.4894(3) -0.20115(10) 0.0925(11) Uani 1 1 d . . . . .
H22A H -0.4229 0.5243 -0.1888 0.111 Uiso 1 1 calc R U . . .
H22B H -0.2401 0.5610 -0.1950 0.111 Uiso 1 1 calc R U . . .
C23 C -0.3496(5) 0.4525(4) -0.25303(10) 0.1044(13) Uani 1 1 d . . . . .
H23A H -0.2513 0.4242 -0.2660 0.157 Uiso 1 1 calc R U . . .
H23B H -0.3805 0.5293 -0.2670 0.157 Uiso 1 1 calc R U . . .
H23C H -0.4324 0.3802 -0.2595 0.157 Uiso 1 1 calc R U . . .
O2 O 0.1696(3) 0.45973(18) 0.79963(5) 0.0711(5) Uani 1 1 d . . . . .
N2 N 0.1432(2) 0.40523(17) 0.60588(6) 0.0415(4) Uani 1 1 d . . . . .
C24 C 0.0828(3) 0.2894(2) 0.58138(7) 0.0467(5) Uani 1 1 d . . . . .
H24 H 0.0456 0.2182 0.5971 0.056 Uiso 1 1 calc R U . . .
C25 C 0.0753(3) 0.2751(2) 0.53369(7) 0.0500(5) Uani 1 1 d . . . . .
H25 H 0.0344 0.1939 0.5168 0.060 Uiso 1 1 calc R U . . .
C26 C 0.1276(3) 0.3797(2) 0.51073(8) 0.0505(5) Uani 1 1 d . . . . .
H26 H 0.1226 0.3709 0.4781 0.061 Uiso 1 1 calc R U . . .
C27 C 0.1875(3) 0.4976(2) 0.53612(8) 0.0512(5) Uani 1 1 d . . . . .
H27 H 0.2230 0.5703 0.5209 0.061 Uiso 1 1 calc R U . . .
C28 C 0.1951(3) 0.5088(2) 0.58375(8) 0.0468(5) Uani 1 1 d . . . . .
H28 H 0.2368 0.5891 0.6011 0.056 Uiso 1 1 calc R U . . .
C29 C 0.1508(3) 0.4176(2) 0.65637(7) 0.0450(5) Uani 1 1 d . . . . .
C30 C 0.1112(3) 0.5335(2) 0.68203(8) 0.0561(6) Uani 1 1 d . . . . .
H30 H 0.0787 0.6046 0.6671 0.067 Uiso 1 1 calc R U . . .
C31 C 0.1198(4) 0.5436(3) 0.72998(8) 0.0638(7) Uani 1 1 d . . . . .
H31 H 0.0955 0.6230 0.7478 0.077 Uiso 1 1 calc R U . . .
C32 C 0.1639(3) 0.4379(2) 0.75213(8) 0.0563(6) Uani 1 1 d . . . . .
C33 C 0.2017(4) 0.3220(2) 0.72586(8) 0.0638(7) Uani 1 1 d . . . . .
H33 H 0.2309 0.2495 0.7407 0.077 Uiso 1 1 calc R U . . .
C34 C 0.1968(3) 0.3124(2) 0.67776(8) 0.0575(6) Uani 1 1 d . . . . .
H34 H 0.2248 0.2344 0.6599 0.069 Uiso 1 1 calc R U . . .
C35 C 0.2152(4) 0.3531(3) 0.82370(8) 0.0631(7) Uani 1 1 d . . . . .
H35A H 0.3148 0.3215 0.8118 0.076 Uiso 1 1 calc R U . . .
H35B H 0.1331 0.2785 0.8187 0.076 Uiso 1 1 calc R U . . .
C36 C 0.2367(3) 0.4028(3) 0.87488(8) 0.0612(6) Uani 1 1 d . . . . .
H36A H 0.1374 0.4358 0.8864 0.073 Uiso 1 1 calc R U . . .
H36B H 0.3194 0.4770 0.8796 0.073 Uiso 1 1 calc R U . . .
C37 C 0.2835(3) 0.2918(2) 0.90204(8) 0.0588(6) Uani 1 1 d . . . . .
H37A H 0.3765 0.2532 0.8881 0.071 Uiso 1 1 calc R U . . .
H37B H 0.1963 0.2214 0.8991 0.071 Uiso 1 1 calc R U . . .
C38 C 0.3223(3) 0.3368(2) 0.95342(8) 0.0579(6) Uani 1 1 d . . . . .
H38A H 0.4103 0.4064 0.9565 0.069 Uiso 1 1 calc R U . . .
H38B H 0.2298 0.3760 0.9674 0.069 Uiso 1 1 calc R U . . .
C39 C 0.3672(3) 0.2245(2) 0.98002(8) 0.0568(6) Uani 1 1 d . . . . .
H39A H 0.4566 0.1829 0.9650 0.068 Uiso 1 1 calc R U . . .
H39B H 0.2773 0.1567 0.9779 0.068 Uiso 1 1 calc R U . . .
C40 C 0.4130(3) 0.2680(2) 1.03096(8) 0.0567(6) Uani 1 1 d . . . . .
H40A H 0.5037 0.3351 1.0331 0.068 Uiso 1 1 calc R U . . .
H40B H 0.3241 0.3104 1.0459 0.068 Uiso 1 1 calc R U . . .
C41 C 0.4562(3) 0.1550(2) 1.05740(8) 0.0569(6) Uani 1 1 d . . . . .
H41A H 0.3648 0.0887 1.0557 0.068 Uiso 1 1 calc R U . . .
H41B H 0.5439 0.1116 1.0421 0.068 Uiso 1 1 calc R U . . .
C42 C 0.5046(3) 0.1991(3) 1.10806(8) 0.0590(6) Uani 1 1 d . . . . .
H42A H 0.4170 0.2430 1.1233 0.071 Uiso 1 1 calc R U . . .
H42B H 0.5961 0.2653 1.1097 0.071 Uiso 1 1 calc R U . . .
C43 C 0.5474(3) 0.0863(3) 1.13481(8) 0.0616(6) Uani 1 1 d . . . . .
H43A H 0.6342 0.0418 1.1194 0.074 Uiso 1 1 calc R U . . .
H43B H 0.4555 0.0207 1.1335 0.074 Uiso 1 1 calc R U . . .
C44 C 0.5978(3) 0.1309(3) 1.18554(8) 0.0635(7) Uani 1 1 d . . . . .
H44A H 0.6886 0.1976 1.1868 0.076 Uiso 1 1 calc R U . . .
H44B H 0.5103 0.1741 1.2010 0.076 Uiso 1 1 calc R U . . .
C45 C 0.6431(4) 0.0195(3) 1.21216(9) 0.0759(8) Uani 1 1 d . . . . .
H45A H 0.7311 -0.0234 1.1969 0.091 Uiso 1 1 calc R U . . .
H45B H 0.5526 -0.0475 1.2109 0.091 Uiso 1 1 calc R U . . .
C46 C 0.6918(5) 0.0657(4) 1.26249(10) 0.0922(11) Uani 1 1 d . . . . .
H46A H 0.7903 0.1222 1.2642 0.138 Uiso 1 1 calc R U . . .
H46B H 0.7070 -0.0112 1.2785 0.138 Uiso 1 1 calc R U . . .
H46C H 0.6094 0.1157 1.2772 0.138 Uiso 1 1 calc R U . . .
P1 P 0.84667(7) 0.09690(5) 0.40588(2) 0.04451(16) Uani 1 1 d . . . . .
F1 F 0.9209(2) 0.00474(15) 0.36510(5) 0.0747(5) Uani 1 1 d . . . . .
F2 F 0.69830(19) -0.00847(16) 0.40531(6) 0.0811(5) Uani 1 1 d . . . . .
F3 F 0.7560(2) 0.17373(16) 0.37021(5) 0.0845(5) Uani 1 1 d . . . . .
F4 F 0.77554(18) 0.18888(14) 0.44790(5) 0.0639(4) Uani 1 1 d . . . . .
F5 F 0.99608(19) 0.20243(15) 0.40777(6) 0.0765(5) Uani 1 1 d . . . . .
F6 F 0.9354(2) 0.02179(16) 0.44318(5) 0.0759(5) Uani 1 1 d . . . . .
P2 P 0.35662(7) 0.59621(5) 0.40399(2) 0.04492(16) Uani 1 1 d . . . . .
F7 F 0.4335(2) 0.49791(15) 0.36539(5) 0.0773(5) Uani 1 1 d . . . . .
F8 F 0.20930(19) 0.48976(16) 0.40536(6) 0.0750(4) Uani 1 1 d . . . . .
F9 F 0.2637(2) 0.66384(16) 0.36605(5) 0.0849(5) Uani 1 1 d . . . . .
F10 F 0.28219(19) 0.69334(15) 0.44393(5) 0.0707(4) Uani 1 1 d . . . . .
F11 F 0.5036(2) 0.70200(17) 0.40378(6) 0.0861(5) Uani 1 1 d . . . . .
F12 F 0.4449(2) 0.52903(17) 0.44339(5) 0.0754(5) Uani 1 1 d . . . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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
O1 C9 1.368(3) . ?
O1 C12 1.428(3) . ?
N1 C1 1.346(3) . ?
N1 C5 1.349(3) . ?
N1 C6 1.454(2) . ?
C1 C2 1.373(3) . ?
C2 C3 1.381(3) . ?
C3 C4 1.372(3) . ?
C4 C5 1.373(3) . ?
C6 C7 1.377(3) . ?
C6 C11 1.378(3) . ?
C7 C8 1.384(3) . ?
C8 C9 1.392(3) . ?
C9 C10 1.377(3) . ?
C10 C11 1.386(3) . ?
C12 C13 1.507(3) . ?
C13 C14 1.521(3) . ?
C14 C15 1.517(3) . ?
C15 C16 1.519(3) . ?
C16 C17 1.516(3) . ?
C17 C18 1.516(3) . ?
C18 C19 1.519(3) . ?
C19 C20 1.516(3) . ?
C20 C21 1.519(3) . ?
C21 C22 1.509(4) . ?
C22 C23 1.508(4) . ?
O2 C32 1.367(3) . ?
O2 C35 1.428(3) . ?
N2 C28 1.349(3) . ?
N2 C24 1.350(3) . ?
N2 C29 1.453(3) . ?
C24 C25 1.371(3) . ?
C25 C26 1.373(3) . ?
C26 C27 1.375(3) . ?
C27 C28 1.371(3) . ?
C29 C34 1.373(3) . ?
C29 C30 1.380(3) . ?
C30 C31 1.381(3) . ?
C31 C32 1.385(3) . ?
C32 C33 1.382(3) . ?
C33 C34 1.386(3) . ?
C35 C36 1.508(3) . ?
C36 C37 1.520(3) . ?
C37 C38 1.521(3) . ?
C38 C39 1.517(3) . ?
C39 C40 1.517(3) . ?
C40 C41 1.516(3) . ?
C41 C42 1.516(3) . ?
C42 C43 1.520(3) . ?
C43 C44 1.522(3) . ?
C44 C45 1.510(4) . ?
C45 C46 1.511(4) . ?
P1 F2 1.5818(16) . ?
P1 F3 1.5833(15) . ?
P1 F5 1.5860(15) . ?
P1 F1 1.5886(14) . ?
P1 F6 1.5982(15) . ?
P1 F4 1.6006(14) . ?
P2 F11 1.5784(16) . ?
P2 F9 1.5855(15) . ?
P2 F8 1.5886(16) . ?
P2 F7 1.5915(15) . ?
P2 F12 1.5955(15) . ?
P2 F10 1.6003(14) . ?

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
C9 O1 C12 116.65(18) . . ?
C1 N1 C5 120.39(18) . . ?
C1 N1 C6 120.25(18) . . ?
C5 N1 C6 119.26(18) . . ?
N1 C1 C2 120.7(2) . . ?
C1 C2 C3 119.4(2) . . ?
C4 C3 C2 119.3(2) . . ?
C3 C4 C5 119.8(2) . . ?
N1 C5 C4 120.4(2) . . ?
C7 C6 C11 120.9(2) . . ?
C7 C6 N1 120.03(19) . . ?
C11 C6 N1 118.99(18) . . ?
C6 C7 C8 119.2(2) . . ?
C7 C8 C9 120.4(2) . . ?
O1 C9 C10 125.0(2) . . ?
O1 C9 C8 115.2(2) . . ?
C10 C9 C8 119.8(2) . . ?
C9 C10 C11 119.9(2) . . ?
C6 C11 C10 119.9(2) . . ?
O1 C12 C13 109.03(19) . . ?
C12 C13 C14 111.1(2) . . ?
C15 C14 C13 114.0(2) . . ?
C14 C15 C16 113.6(2) . . ?
C17 C16 C15 114.2(2) . . ?
C18 C17 C16 114.2(2) . . ?
C17 C18 C19 114.2(2) . . ?
C20 C19 C18 114.0(2) . . ?
C19 C20 C21 114.0(2) . . ?
C22 C21 C20 114.3(2) . . ?
C23 C22 C21 114.1(3) . . ?
C32 O2 C35 117.02(19) . . ?
C28 N2 C24 120.37(19) . . ?
C28 N2 C29 120.33(18) . . ?
C24 N2 C29 119.30(19) . . ?
N2 C24 C25 120.4(2) . . ?
C24 C25 C26 119.9(2) . . ?
C25 C26 C27 119.2(2) . . ?
C28 C27 C26 119.7(2) . . ?
N2 C28 C27 120.5(2) . . ?
C34 C29 C30 121.1(2) . . ?
C34 C29 N2 119.01(19) . . ?
C30 C29 N2 119.9(2) . . ?
C29 C30 C31 119.1(2) . . ?
C30 C31 C32 120.6(2) . . ?
O2 C32 C33 125.1(2) . . ?
O2 C32 C31 115.4(2) . . ?
C33 C32 C31 119.5(2) . . ?
C32 C33 C34 120.1(2) . . ?
C29 C34 C33 119.6(2) . . ?
O2 C35 C36 108.9(2) . . ?
C35 C36 C37 110.7(2) . . ?
C36 C37 C38 114.1(2) . . ?
C39 C38 C37 113.3(2) . . ?
C38 C39 C40 114.3(2) . . ?
C41 C40 C39 114.0(2) . . ?
C42 C41 C40 113.8(2) . . ?
C41 C42 C43 114.1(2) . . ?
C42 C43 C44 114.0(2) . . ?
C45 C44 C43 114.4(2) . . ?
C44 C45 C46 113.6(3) . . ?
F2 P1 F3 90.44(10) . . ?
F2 P1 F5 178.62(10) . . ?
F3 P1 F5 90.65(10) . . ?
F2 P1 F1 90.24(9) . . ?
F3 P1 F1 92.04(9) . . ?
F5 P1 F1 90.57(8) . . ?
F2 P1 F6 89.36(10) . . ?
F3 P1 F6 178.23(9) . . ?
F5 P1 F6 89.53(10) . . ?
F1 P1 F6 89.73(9) . . ?
F2 P1 F4 90.28(9) . . ?
F3 P1 F4 89.38(9) . . ?
F5 P1 F4 88.88(8) . . ?
F1 P1 F4 178.48(9) . . ?
F6 P1 F4 88.86(8) . . ?
F11 P2 F9 91.01(11) . . ?
F11 P2 F8 178.78(10) . . ?
F9 P2 F8 89.97(10) . . ?
F11 P2 F7 90.51(9) . . ?
F9 P2 F7 92.29(10) . . ?
F8 P2 F7 90.17(9) . . ?
F11 P2 F12 90.09(10) . . ?
F9 P2 F12 177.94(10) . . ?
F8 P2 F12 88.91(9) . . ?
F7 P2 F12 89.45(9) . . ?
F11 P2 F10 89.37(9) . . ?
F9 P2 F10 89.36(9) . . ?
F8 P2 F10 89.92(9) . . ?
F7 P2 F10 178.35(9) . . ?
F12 P2 F10 88.91(9) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1 H1 F7 0.94 2.53 3.423(3) 157.8 .
C2 H2 F12 0.94 2.57 3.161(3) 121.2 .
C4 H4 F4 0.94 2.56 3.459(3) 160.2 2_656
C4 H4 F10 0.94 2.59 3.164(3) 119.9 1_545
C5 H5 F9 0.94 2.63 3.471(3) 149.7 1_545
C7 H7 F9 0.94 2.61 3.422(3) 145.4 1_545
C24 H24 F6 0.94 2.58 3.137(3) 118.1 2_656
C25 H25 F6 0.94 2.63 3.160(3) 116.5 2_656
C27 H27 F4 0.94 2.49 3.144(3) 126.3 2_666
C28 H28 F3 0.94 2.44 3.317(3) 155.3 2_666
C34 H34 F1 0.94 2.64 3.363(3) 134.2 2_656

_refine_diff_density_max         0.317
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.043

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ic18461
_database_code_depnum_ccdc_archive 'CCDC 1814688'
_audit_update_record             
;
2018-01-04 deposited with the CCDC.
2018-04-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H38 F6 N2 O5 S2'
_chemical_formula_weight         648.71

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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.5341(2)
_cell_length_b                   20.3100(5)
_cell_length_c                   38.1037(9)
_cell_angle_alpha                80.3923(10)
_cell_angle_beta                 83.5583(10)
_cell_angle_gamma                76.8971(10)
_cell_volume                     7805.1(3)
_cell_formula_units_Z            10
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9630
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      70.21

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_F_000             3400
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.383
_exptl_crystal_size_mid          0.137
_exptl_crystal_size_min          0.028
_exptl_absorpt_coefficient_mu    2.210
_shelx_estimated_absorpt_T_min   0.485
_shelx_estimated_absorpt_T_max   0.941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5606
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40037
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_theta_min         2.258
_diffrn_reflns_theta_max         69.999
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             29344
_reflns_number_gt                22846
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1206P)²+7.8679P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         29344
_refine_ls_number_parameters     1944
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0948
_refine_ls_R_factor_gt           0.0767
_refine_ls_wR_factor_ref         0.2363
_refine_ls_wR_factor_gt          0.2098
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
O1 O 0.5773(3) 0.19760(15) 0.80408(7) 0.0573(6) Uani 1 1 d . . . . .
N1 N 0.5899(3) 0.35188(15) 0.66899(8) 0.0461(6) Uani 1 1 d . . . . .
C1 C 0.6547(3) 0.40329(18) 0.66471(10) 0.0497(8) Uani 1 1 d . . . . .
H1 H 0.6938 0.4115 0.6844 0.060 Uiso 1 1 calc R U . . .
C2 C 0.6648(4) 0.44392(19) 0.63231(11) 0.0563(9) Uani 1 1 d . . . . .
H2 H 0.7138 0.4787 0.6292 0.068 Uiso 1 1 calc R U . . .
C3 C 0.6029(4) 0.4334(2) 0.60435(12) 0.0641(10) Uani 1 1 d . . . . .
H3 H 0.6070 0.4617 0.5819 0.077 Uiso 1 1 calc R U . . .
C4 C 0.5346(5) 0.3814(2) 0.60917(12) 0.0667(11) Uani 1 1 d . . . . .
H4 H 0.4905 0.3744 0.5901 0.080 Uiso 1 1 calc R U . . .
C5 C 0.5307(4) 0.3402(2) 0.64136(11) 0.0577(9) Uani 1 1 d . . . . .
H5 H 0.4867 0.3034 0.6444 0.069 Uiso 1 1 calc R U . . .
C6 C 0.5840(3) 0.30881(17) 0.70358(9) 0.0446(7) Uani 1 1 d . . . . .
C7 C 0.4695(3) 0.28913(19) 0.71732(10) 0.0494(8) Uani 1 1 d . . . . .
H7 H 0.3950 0.3020 0.7038 0.059 Uiso 1 1 calc R U . . .
C8 C 0.4626(3) 0.25066(19) 0.75077(10) 0.0504(8) Uani 1 1 d . . . . .
H8 H 0.3839 0.2367 0.7602 0.061 Uiso 1 1 calc R U . . .
C9 C 0.5725(3) 0.23254(18) 0.77055(10) 0.0472(7) Uani 1 1 d . . . . .
C10 C 0.6882(3) 0.2507(2) 0.75571(10) 0.0528(8) Uani 1 1 d . . . . .
H10 H 0.7637 0.2367 0.7688 0.063 Uiso 1 1 calc R U . . .
C11 C 0.6956(3) 0.28860(19) 0.72226(10) 0.0483(7) Uani 1 1 d . . . . .
H11 H 0.7754 0.3007 0.7122 0.058 Uiso 1 1 calc R U . . .
C12 C 0.4611(4) 0.1777(2) 0.82160(10) 0.0510(8) Uani 1 1 d . . . . .
H12A H 0.4361 0.1442 0.8090 0.061 Uiso 1 1 calc R U . . .
H12B H 0.3879 0.2180 0.8218 0.061 Uiso 1 1 calc R U . . .
C13 C 0.4914(4) 0.1461(2) 0.85929(10) 0.0521(8) Uani 1 1 d . . . . .
H13A H 0.5092 0.1813 0.8721 0.063 Uiso 1 1 calc R U . . .
H13B H 0.5712 0.1094 0.8586 0.063 Uiso 1 1 calc R U . . .
C14 C 0.3795(4) 0.11642(19) 0.87968(10) 0.0500(8) Uani 1 1 d . . . . .
H14A H 0.2986 0.1525 0.8791 0.060 Uiso 1 1 calc R U . . .
H14B H 0.3651 0.0795 0.8676 0.060 Uiso 1 1 calc R U . . .
C15 C 0.4049(4) 0.0880(2) 0.91824(10) 0.0512(8) Uani 1 1 d . . . . .
H15A H 0.4882 0.0536 0.9188 0.061 Uiso 1 1 calc R U . . .
H15B H 0.4156 0.1255 0.9305 0.061 Uiso 1 1 calc R U . . .
C16 C 0.2978(4) 0.05534(19) 0.93873(10) 0.0513(8) Uani 1 1 d . . . . .
H16A H 0.2141 0.0894 0.9375 0.062 Uiso 1 1 calc R U . . .
H16B H 0.2890 0.0169 0.9269 0.062 Uiso 1 1 calc R U . . .
C17 C 0.3209(4) 0.02880(19) 0.97755(10) 0.0518(8) Uani 1 1 d . . . . .
H17A H 0.3281 0.0674 0.9895 0.062 Uiso 1 1 calc R U . . .
H17B H 0.4054 -0.0046 0.9787 0.062 Uiso 1 1 calc R U . . .
C18 C 0.2148(4) -0.00514(19) 0.99804(10) 0.0519(8) Uani 1 1 d . . . . .
H18A H 0.1300 0.0279 0.9965 0.062 Uiso 1 1 calc R U . . .
H18B H 0.2088 -0.0443 0.9864 0.062 Uiso 1 1 calc R U . . .
C19 C 0.2365(4) -0.0305(2) 1.03705(10) 0.0517(8) Uani 1 1 d . . . . .
H19A H 0.3215 -0.0635 1.0387 0.062 Uiso 1 1 calc R U . . .
H19B H 0.2418 0.0087 1.0488 0.062 Uiso 1 1 calc R U . . .
C20 C 0.1306(4) -0.0645(2) 1.05704(10) 0.0539(8) Uani 1 1 d . . . . .
H20A H 0.1265 -0.1040 1.0454 0.065 Uiso 1 1 calc R U . . .
H20B H 0.0455 -0.0317 1.0548 0.065 Uiso 1 1 calc R U . . .
C21 C 0.1484(4) -0.0893(2) 1.09641(10) 0.0536(8) Uani 1 1 d . . . . .
H21A H 0.2324 -0.1229 1.0987 0.064 Uiso 1 1 calc R U . . .
H21B H 0.1537 -0.0501 1.1081 0.064 Uiso 1 1 calc R U . . .
C22 C 0.0397(4) -0.1220(2) 1.11576(11) 0.0593(9) Uani 1 1 d . . . . .
H22A H 0.0346 -0.1609 1.1038 0.071 Uiso 1 1 calc R U . . .
H22B H -0.0440 -0.0882 1.1132 0.071 Uiso 1 1 calc R U . . .
C23 C 0.0525(4) -0.1478(2) 1.15524(11) 0.0576(9) Uani 1 1 d . . . . .
H23A H 0.1352 -0.1823 1.1581 0.069 Uiso 1 1 calc R U . . .
H23B H 0.0576 -0.1093 1.1675 0.069 Uiso 1 1 calc R U . . .
C24 C -0.0599(5) -0.1795(3) 1.17317(13) 0.0734(12) Uani 1 1 d . . . . .
H24A H -0.1417 -0.1442 1.1712 0.088 Uiso 1 1 calc R U . . .
H24B H -0.0677 -0.2162 1.1599 0.088 Uiso 1 1 calc R U . . .
C25 C -0.0487(5) -0.2087(3) 1.21131(13) 0.0804(14) Uani 1 1 d . . . . .
H25A H 0.0171 -0.2516 1.2133 0.121 Uiso 1 1 calc R U . . .
H25B H -0.1334 -0.2177 1.2220 0.121 Uiso 1 1 calc R U . . .
H25C H -0.0226 -0.1762 1.2239 0.121 Uiso 1 1 calc R U . . .
O2 O 0.4445(2) 0.49352(14) 0.72869(7) 0.0526(6) Uani 1 1 d . . . . .
N2 N 0.3893(2) 0.64586(13) 0.59347(7) 0.0356(5) Uani 1 1 d . . . . .
C26 C 0.4947(3) 0.64904(17) 0.56990(9) 0.0428(7) Uani 1 1 d . . . . .
H26 H 0.5775 0.6212 0.5754 0.051 Uiso 1 1 calc R U . . .
C27 C 0.4830(3) 0.6918(2) 0.53832(9) 0.0496(8) Uani 1 1 d . . . . .
H27 H 0.5574 0.6935 0.5219 0.060 Uiso 1 1 calc R U . . .
C28 C 0.3628(4) 0.7326(2) 0.53015(10) 0.0539(8) Uani 1 1 d . . . . .
H28 H 0.3545 0.7636 0.5085 0.065 Uiso 1 1 calc R U . . .
C29 C 0.2551(3) 0.7277(2) 0.55384(10) 0.0510(8) Uani 1 1 d . . . . .
H29 H 0.1714 0.7546 0.5485 0.061 Uiso 1 1 calc R U . . .
C30 C 0.2705(3) 0.68332(17) 0.58517(9) 0.0424(7) Uani 1 1 d . . . . .
H30 H 0.1963 0.6789 0.6013 0.051 Uiso 1 1 calc R U . . .
C31 C 0.4036(3) 0.60385(15) 0.62809(8) 0.0367(6) Uani 1 1 d . . . . .
C32 C 0.3141(3) 0.56403(18) 0.64157(9) 0.0437(7) Uani 1 1 d . . . . .
H32 H 0.2459 0.5623 0.6276 0.052 Uiso 1 1 calc R U . . .
C33 C 0.3237(3) 0.52673(18) 0.67531(9) 0.0455(7) Uani 1 1 d . . . . .
H33 H 0.2614 0.4999 0.6848 0.055 Uiso 1 1 calc R U . . .
C34 C 0.4252(3) 0.52867(17) 0.69540(9) 0.0422(7) Uani 1 1 d . . . . .
C35 C 0.5149(3) 0.56930(18) 0.68150(9) 0.0436(7) Uani 1 1 d . . . . .
H35 H 0.5834 0.5710 0.6953 0.052 Uiso 1 1 calc R U . . .
C36 C 0.5050(3) 0.60704(16) 0.64782(9) 0.0398(6) Uani 1 1 d . . . . .
H36 H 0.5661 0.6346 0.6383 0.048 Uiso 1 1 calc R U . . .
C37 C 0.3446(3) 0.45885(18) 0.74621(9) 0.0467(7) Uani 1 1 d . . . . .
H37A H 0.3359 0.4227 0.7327 0.056 Uiso 1 1 calc R U . . .
H37B H 0.2594 0.4915 0.7476 0.056 Uiso 1 1 calc R U . . .
C38 C 0.3844(4) 0.42777(19) 0.78326(9) 0.0498(8) Uani 1 1 d . . . . .
H38A H 0.3998 0.4638 0.7958 0.060 Uiso 1 1 calc R U . . .
H38B H 0.4671 0.3933 0.7815 0.060 Uiso 1 1 calc R U . . .
C39 C 0.2787(4) 0.39400(19) 0.80461(9) 0.0485(7) Uani 1 1 d . . . . .
H39A H 0.2671 0.3565 0.7925 0.058 Uiso 1 1 calc R U . . .
H39B H 0.1949 0.4280 0.8048 0.058 Uiso 1 1 calc R U . . .
C40 C 0.3095(4) 0.36510(19) 0.84314(9) 0.0493(8) Uani 1 1 d . . . . .
H40A H 0.3927 0.3306 0.8430 0.059 Uiso 1 1 calc R U . . .
H40B H 0.3219 0.4024 0.8553 0.059 Uiso 1 1 calc R U . . .
C41 C 0.2024(4) 0.33208(19) 0.86436(9) 0.0489(8) Uani 1 1 d . . . . .
H41A H 0.1187 0.3662 0.8635 0.059 Uiso 1 1 calc R U . . .
H41B H 0.1926 0.2938 0.8526 0.059 Uiso 1 1 calc R U . . .
C42 C 0.2276(4) 0.30524(19) 0.90306(9) 0.0490(8) Uani 1 1 d . . . . .
H42A H 0.2362 0.3436 0.9149 0.059 Uiso 1 1 calc R U . . .
H42B H 0.3118 0.2716 0.9039 0.059 Uiso 1 1 calc R U . . .
C43 C 0.1217(4) 0.27169(18) 0.92387(9) 0.0470(7) Uani 1 1 d . . . . .
H43A H 0.1139 0.2330 0.9121 0.056 Uiso 1 1 calc R U . . .
H43B H 0.0372 0.3052 0.9227 0.056 Uiso 1 1 calc R U . . .
C44 C 0.1451(4) 0.24545(19) 0.96285(9) 0.0486(8) Uani 1 1 d . . . . .
H44A H 0.2301 0.2124 0.9641 0.058 Uiso 1 1 calc R U . . .
H44B H 0.1513 0.2843 0.9747 0.058 Uiso 1 1 calc R U . . .
C45 C 0.0395(3) 0.21103(18) 0.98312(9) 0.0477(7) Uani 1 1 d . . . . .
H45A H 0.0343 0.1719 0.9714 0.057 Uiso 1 1 calc R U . . .
H45B H -0.0456 0.2439 0.9815 0.057 Uiso 1 1 calc R U . . .
C46 C 0.0613(4) 0.18539(19) 1.02229(9) 0.0489(8) Uani 1 1 d . . . . .
H46A H 0.1469 0.1530 1.0239 0.059 Uiso 1 1 calc R U . . .
H46B H 0.0653 0.2246 1.0341 0.059 Uiso 1 1 calc R U . . .
C47 C -0.0433(3) 0.15025(18) 1.04236(9) 0.0476(7) Uani 1 1 d . . . . .
H47A H -0.0467 0.1108 1.0306 0.057 Uiso 1 1 calc R U . . .
H47B H -0.1290 0.1825 1.0405 0.057 Uiso 1 1 calc R U . . .
C48 C -0.0227(4) 0.12512(19) 1.08165(9) 0.0503(8) Uani 1 1 d . . . . .
H48A H 0.0637 0.0936 1.0835 0.060 Uiso 1 1 calc R U . . .
H48B H -0.0209 0.1648 1.0934 0.060 Uiso 1 1 calc R U . . .
C49 C -0.1258(4) 0.0888(2) 1.10174(11) 0.0585(9) Uani 1 1 d . . . . .
H49A H -0.1281 0.0492 1.0900 0.070 Uiso 1 1 calc R U . . .
H49B H -0.2123 0.1204 1.1001 0.070 Uiso 1 1 calc R U . . .
C50 C -0.1034(6) 0.0637(3) 1.14079(12) 0.0756(13) Uani 1 1 d . . . . .
H50A H -0.0180 0.0324 1.1427 0.113 Uiso 1 1 calc R U . . .
H50B H -0.1721 0.0399 1.1519 0.113 Uiso 1 1 calc R U . . .
H50C H -0.1055 0.1028 1.1530 0.113 Uiso 1 1 calc R U . . .
O3 O 0.3001(2) 0.69889(14) 0.73118(6) 0.0509(6) Uani 1 1 d . . . . .
N3 N 0.3963(2) 0.84444(14) 0.59789(7) 0.0400(5) Uani 1 1 d . . . . .
C51 C 0.3087(4) 0.8978(2) 0.58262(12) 0.0639(11) Uani 1 1 d . . . . .
H51 H 0.2273 0.9138 0.5952 0.077 Uiso 1 1 calc R U . . .
C52 C 0.3385(6) 0.9287(3) 0.54881(15) 0.0876(17) Uani 1 1 d . . . . .
H52 H 0.2765 0.9658 0.5378 0.105 Uiso 1 1 calc R U . . .
C53 C 0.4536(6) 0.9074(3) 0.53104(12) 0.0799(16) Uani 1 1 d . . . . .
H53 H 0.4733 0.9296 0.5077 0.096 Uiso 1 1 calc R U . . .
C54 C 0.5432(5) 0.8533(2) 0.54674(10) 0.0645(11) Uani 1 1 d . . . . .
H54 H 0.6251 0.8377 0.5343 0.077 Uiso 1 1 calc R U . . .
C55 C 0.5131(3) 0.82189(19) 0.58042(9) 0.0458(7) Uani 1 1 d . . . . .
H55 H 0.5742 0.7844 0.5915 0.055 Uiso 1 1 calc R U . . .
C56 C 0.3651(3) 0.80942(15) 0.63300(8) 0.0365(6) Uani 1 1 d . . . . .
C57 C 0.4590(3) 0.79265(16) 0.65753(8) 0.0394(6) Uani 1 1 d . . . . .
H57 H 0.5402 0.8064 0.6519 0.047 Uiso 1 1 calc R U . . .
C58 C 0.4328(3) 0.75570(18) 0.69026(8) 0.0431(7) Uani 1 1 d . . . . .
H58 H 0.4965 0.7439 0.7073 0.052 Uiso 1 1 calc R U . . .
C59 C 0.3135(3) 0.73550(17) 0.69854(8) 0.0406(6) Uani 1 1 d . . . . .
C60 C 0.2183(3) 0.75454(17) 0.67390(9) 0.0426(7) Uani 1 1 d . . . . .
H60 H 0.1359 0.7422 0.6796 0.051 Uiso 1 1 calc R U . . .
C61 C 0.2453(3) 0.79160(17) 0.64101(8) 0.0407(6) Uani 1 1 d . . . . .
H61 H 0.1814 0.8047 0.6240 0.049 Uiso 1 1 calc R U . . .
C62 C 0.1846(3) 0.67166(19) 0.74159(9) 0.0460(7) Uani 1 1 d . . . . .
H62A H 0.1770 0.6392 0.7256 0.055 Uiso 1 1 calc R U . . .
H62B H 0.1053 0.7088 0.7408 0.055 Uiso 1 1 calc R U . . .
C63 C 0.2022(3) 0.63554(19) 0.77935(9) 0.0476(7) Uani 1 1 d . . . . .
H63A H 0.2162 0.6685 0.7942 0.057 Uiso 1 1 calc R U . . .
H63B H 0.2820 0.5988 0.7792 0.057 Uiso 1 1 calc R U . . .
C64 C 0.0876(3) 0.60452(18) 0.79671(9) 0.0447(7) Uani 1 1 d . . . . .
H64A H 0.0761 0.5692 0.7830 0.054 Uiso 1 1 calc R U . . .
H64B H 0.0065 0.6405 0.7963 0.054 Uiso 1 1 calc R U . . .
C65 C 0.1118(3) 0.57252(19) 0.83514(9) 0.0463(7) Uani 1 1 d . . . . .
H65A H 0.1940 0.5373 0.8350 0.056 Uiso 1 1 calc R U . . .
H65B H 0.1248 0.6083 0.8483 0.056 Uiso 1 1 calc R U . . .
C66 C 0.0035(3) 0.53973(18) 0.85537(9) 0.0451(7) Uani 1 1 d . . . . .
H66A H -0.0799 0.5741 0.8548 0.054 Uiso 1 1 calc R U . . .
H66B H -0.0067 0.5021 0.8432 0.054 Uiso 1 1 calc R U . . .
C67 C 0.0303(3) 0.51177(18) 0.89397(9) 0.0448(7) Uani 1 1 d . . . . .
H67A H 0.0404 0.5496 0.9060 0.054 Uiso 1 1 calc R U . . .
H67B H 0.1142 0.4778 0.8944 0.054 Uiso 1 1 calc R U . . .
C68 C -0.0757(3) 0.47826(18) 0.91493(9) 0.0448(7) Uani 1 1 d . . . . .
H68A H -0.1602 0.5117 0.9138 0.054 Uiso 1 1 calc R U . . .
H68B H -0.0835 0.4393 0.9034 0.054 Uiso 1 1 calc R U . . .
C69 C -0.0509(3) 0.45268(18) 0.95376(9) 0.0453(7) Uani 1 1 d . . . . .
H69A H -0.0441 0.4917 0.9654 0.054 Uiso 1 1 calc R U . . .
H69B H 0.0341 0.4196 0.9549 0.054 Uiso 1 1 calc R U . . .
C70 C -0.1561(3) 0.41853(18) 0.97455(9) 0.0453(7) Uani 1 1 d . . . . .
H70A H -0.2413 0.4513 0.9729 0.054 Uiso 1 1 calc R U . . .
H70B H -0.1617 0.3790 0.9631 0.054 Uiso 1 1 calc R U . . .
C71 C -0.1340(3) 0.39386(18) 1.01365(9) 0.0468(7) Uani 1 1 d . . . . .
H71A H -0.1312 0.4335 1.0253 0.056 Uiso 1 1 calc R U . . .
H71B H -0.0478 0.3620 1.0154 0.056 Uiso 1 1 calc R U . . .
C72 C -0.2381(4) 0.35808(18) 1.03384(9) 0.0473(7) Uani 1 1 d . . . . .
H72A H -0.3244 0.3897 1.0317 0.057 Uiso 1 1 calc R U . . .
H72B H -0.2399 0.3180 1.0224 0.057 Uiso 1 1 calc R U . . .
C73 C -0.2182(4) 0.33423(19) 1.07302(9) 0.0480(7) Uani 1 1 d . . . . .
H73A H -0.2187 0.3744 1.0846 0.058 Uiso 1 1 calc R U . . .
H73B H -0.1310 0.3035 1.0752 0.058 Uiso 1 1 calc R U . . .
C74 C -0.3209(4) 0.2969(2) 1.09291(10) 0.0566(9) Uani 1 1 d . . . . .
H74A H -0.4081 0.3276 1.0908 0.068 Uiso 1 1 calc R U . . .
H74B H -0.3204 0.2567 1.0813 0.068 Uiso 1 1 calc R U . . .
C75 C -0.3005(5) 0.2730(3) 1.13215(11) 0.0716(12) Uani 1 1 d . . . . .
H75A H -0.2104 0.2475 1.1347 0.107 Uiso 1 1 calc R U . . .
H75B H -0.3611 0.2433 1.1423 0.107 Uiso 1 1 calc R U . . .
H75C H -0.3170 0.3127 1.1448 0.107 Uiso 1 1 calc R U . . .
O4 O 0.9556(2) 0.77298(14) 0.83047(7) 0.0525(6) Uani 1 1 d . . . . .
N4 N 0.9725(3) 0.91980(14) 0.69333(7) 0.0423(6) Uani 1 1 d . . . . .
C76 C 1.0441(3) 0.96828(18) 0.68626(10) 0.0481(7) Uani 1 1 d . . . . .
H76 H 1.0872 0.9781 0.7048 0.058 Uiso 1 1 calc R U . . .
C77 C 1.0551(4) 1.0036(2) 0.65241(10) 0.0550(8) Uani 1 1 d . . . . .
H77 H 1.1085 1.0364 0.6472 0.066 Uiso 1 1 calc R U . . .
C78 C 0.9877(4) 0.9910(2) 0.62581(11) 0.0607(10) Uani 1 1 d . . . . .
H78 H 0.9921 1.0162 0.6025 0.073 Uiso 1 1 calc R U . . .
C79 C 0.9143(4) 0.9414(2) 0.63358(11) 0.0640(10) Uani 1 1 d . . . . .
H79 H 0.8686 0.9318 0.6156 0.077 Uiso 1 1 calc R U . . .
C80 C 0.9077(4) 0.9061(2) 0.66737(10) 0.0556(9) Uani 1 1 d . . . . .
H80 H 0.8575 0.8718 0.6727 0.067 Uiso 1 1 calc R U . . .
C81 C 0.9655(3) 0.88072(17) 0.72884(9) 0.0422(7) Uani 1 1 d . . . . .
C82 C 0.8510(3) 0.8610(2) 0.74285(10) 0.0510(8) Uani 1 1 d . . . . .
H82 H 0.7767 0.8729 0.7293 0.061 Uiso 1 1 calc R U . . .
C83 C 0.8445(3) 0.8241(2) 0.77661(10) 0.0516(8) Uani 1 1 d . . . . .
H83 H 0.7659 0.8102 0.7862 0.062 Uiso 1 1 calc R U . . .
C84 C 0.9529(3) 0.80723(18) 0.79660(9) 0.0444(7) Uani 1 1 d . . . . .
C85 C 1.0684(3) 0.82610(19) 0.78207(9) 0.0477(7) Uani 1 1 d . . . . .
H85 H 1.1430 0.8141 0.7956 0.057 Uiso 1 1 calc R U . . .
C86 C 1.0757(3) 0.86226(18) 0.74810(9) 0.0461(7) Uani 1 1 d . . . . .
H86 H 1.1553 0.8744 0.7380 0.055 Uiso 1 1 calc R U . . .
C87 C 0.8396(3) 0.75116(19) 0.84665(10) 0.0490(8) Uani 1 1 d . . . . .
H87A H 0.8196 0.7170 0.8336 0.059 Uiso 1 1 calc R U . . .
H87B H 0.7644 0.7906 0.8461 0.059 Uiso 1 1 calc R U . . .
C88 C 0.8645(4) 0.7201(2) 0.88469(10) 0.0507(8) Uani 1 1 d . . . . .
H88A H 0.8800 0.7555 0.8977 0.061 Uiso 1 1 calc R U . . .
H88B H 0.9445 0.6834 0.8848 0.061 Uiso 1 1 calc R U . . .
C89 C 0.7514(3) 0.69051(19) 0.90407(10) 0.0493(8) Uani 1 1 d . . . . .
H89A H 0.6703 0.7264 0.9027 0.059 Uiso 1 1 calc R U . . .
H89B H 0.7395 0.6531 0.8919 0.059 Uiso 1 1 calc R U . . .
C90 C 0.7726(4) 0.6631(2) 0.94294(10) 0.0514(8) Uani 1 1 d . . . . .
H90A H 0.8561 0.6289 0.9442 0.062 Uiso 1 1 calc R U . . .
H90B H 0.7811 0.7011 0.9551 0.062 Uiso 1 1 calc R U . . .
C91 C 0.6648(3) 0.63032(19) 0.96297(9) 0.0491(8) Uani 1 1 d . . . . .
H91A H 0.5808 0.6641 0.9613 0.059 Uiso 1 1 calc R U . . .
H91B H 0.6577 0.5914 0.9513 0.059 Uiso 1 1 calc R U . . .
C92 C 0.6864(4) 0.6049(2) 1.00191(10) 0.0504(8) Uani 1 1 d . . . . .
H92A H 0.6915 0.6441 1.0136 0.061 Uiso 1 1 calc R U . . .
H92B H 0.7718 0.5722 1.0034 0.061 Uiso 1 1 calc R U . . .
C93 C 0.5818(4) 0.57015(19) 1.02244(10) 0.0498(8) Uani 1 1 d . . . . .
H93A H 0.4961 0.6023 1.0204 0.060 Uiso 1 1 calc R U . . .
H93B H 0.5783 0.5302 1.0111 0.060 Uiso 1 1 calc R U . . .
C94 C 0.6019(4) 0.5464(2) 1.06157(9) 0.0499(8) Uani 1 1 d . . . . .
H94A H 0.6032 0.5865 1.0731 0.060 Uiso 1 1 calc R U . . .
H94B H 0.6884 0.5149 1.0637 0.060 Uiso 1 1 calc R U . . .
C95 C 0.4982(4) 0.5104(2) 1.08154(10) 0.0538(8) Uani 1 1 d . . . . .
H95A H 0.4116 0.5417 1.0790 0.065 Uiso 1 1 calc R U . . .
H95B H 0.4980 0.4700 1.0702 0.065 Uiso 1 1 calc R U . . .
C96 C 0.5159(4) 0.4874(2) 1.12087(10) 0.0533(8) Uani 1 1 d . . . . .
H96A H 0.5112 0.5280 1.1325 0.064 Uiso 1 1 calc R U . . .
H96B H 0.6040 0.4579 1.1236 0.064 Uiso 1 1 calc R U . . .
C97 C 0.4150(4) 0.4484(2) 1.13986(10) 0.0582(9) Uani 1 1 d . . . . .
H97A H 0.3272 0.4784 1.1373 0.070 Uiso 1 1 calc R U . . .
H97B H 0.4186 0.4086 1.1277 0.070 Uiso 1 1 calc R U . . .
C98 C 0.4299(4) 0.4232(2) 1.17899(10) 0.0586(9) Uani 1 1 d . . . . .
H98A H 0.5211 0.3980 1.1820 0.070 Uiso 1 1 calc R U . . .
H98B H 0.4145 0.4632 1.1918 0.070 Uiso 1 1 calc R U . . .
C99 C 0.3392(6) 0.3775(3) 1.19596(13) 0.0820(15) Uani 1 1 d . . . . .
H99A H 0.2481 0.4030 1.1931 0.098 Uiso 1 1 calc R U . . .
H99B H 0.3540 0.3380 1.1828 0.098 Uiso 1 1 calc R U . . .
C100 C 0.3530(7) 0.3514(4) 1.23446(14) 0.0973(18) Uani 1 1 d . . . . .
H10A H 0.4444 0.3293 1.2380 0.146 Uiso 1 1 calc R U . . .
H10B H 0.2975 0.3181 1.2425 0.146 Uiso 1 1 calc R U . . .
H10C H 0.3261 0.3895 1.2483 0.146 Uiso 1 1 calc R U . . .
O5 O 0.8366(2) 1.06670(15) 0.75203(7) 0.0554(6) Uani 1 1 d . . . . .
N5 N 0.8431(3) 1.21455(15) 0.61560(8) 0.0461(6) Uani 1 1 d . . . . .
C101 C 0.8149(4) 1.1884(2) 0.58789(11) 0.0600(9) Uani 1 1 d . . . . .
H101 H 0.7941 1.1445 0.5915 0.072 Uiso 1 1 calc R U . . .
C102 C 0.8163(5) 1.2259(3) 0.55412(12) 0.0761(13) Uani 1 1 d . . . . .
H102 H 0.7984 1.2072 0.5344 0.091 Uiso 1 1 calc R U . . .
C103 C 0.8432(5) 1.2892(3) 0.54892(12) 0.0722(12) Uani 1 1 d . . . . .
H103 H 0.8404 1.3157 0.5259 0.087 Uiso 1 1 calc R U . . .
C104 C 0.8747(4) 1.3150(2) 0.57734(12) 0.0676(11) Uani 1 1 d . . . . .
H104 H 0.8976 1.3584 0.5738 0.081 Uiso 1 1 calc R U . . .
C105 C 0.8724(4) 1.2771(2) 0.61080(10) 0.0548(8) Uani 1 1 d . . . . .
H105 H 0.8916 1.2949 0.6306 0.066 Uiso 1 1 calc R U . . .
C106 C 0.8390(3) 1.17595(18) 0.65096(9) 0.0448(7) Uani 1 1 d . . . . .
C107 C 0.9392(3) 1.17106(18) 0.67279(9) 0.0461(7) Uani 1 1 d . . . . .
H107 H 1.0098 1.1931 0.6646 0.055 Uiso 1 1 calc R U . . .
C108 C 0.9347(3) 1.13405(19) 0.70636(9) 0.0466(7) Uani 1 1 d . . . . .
H108 H 1.0025 1.1307 0.7215 0.056 Uiso 1 1 calc R U . . .
C109 C 0.8314(3) 1.10127(19) 0.71852(9) 0.0463(7) Uani 1 1 d . . . . .
C110 C 0.7317(3) 1.1061(2) 0.69629(10) 0.0500(8) Uani 1 1 d . . . . .
H110 H 0.6612 1.0839 0.7044 0.060 Uiso 1 1 calc R U . . .
C111 C 0.7364(3) 1.1433(2) 0.66257(10) 0.0493(8) Uani 1 1 d . . . . .
H111 H 0.6693 1.1465 0.6473 0.059 Uiso 1 1 calc R U . . .
C112 C 0.7270(3) 1.0381(2) 0.76780(10) 0.0498(8) Uani 1 1 d . . . . .
H11A H 0.7146 1.0029 0.7541 0.060 Uiso 1 1 calc R U . . .
H11B H 0.6461 1.0742 0.7679 0.060 Uiso 1 1 calc R U . . .
C113 C 0.7571(4) 1.0066(2) 0.80540(10) 0.0528(8) Uani 1 1 d . . . . .
H11C H 0.7698 1.0425 0.8186 0.063 Uiso 1 1 calc R U . . .
H11D H 0.8397 0.9718 0.8048 0.063 Uiso 1 1 calc R U . . .
C114 C 0.6483(4) 0.9734(2) 0.82508(10) 0.0501(8) Uani 1 1 d . . . . .
H11E H 0.5652 1.0080 0.8248 0.060 Uiso 1 1 calc R U . . .
H11F H 0.6378 0.9366 0.8123 0.060 Uiso 1 1 calc R U . . .
C115 C 0.6748(4) 0.9435(2) 0.86358(10) 0.0530(8) Uani 1 1 d . . . . .
H11G H 0.7583 0.9092 0.8637 0.064 Uiso 1 1 calc R U . . .
H11H H 0.6856 0.9805 0.8762 0.064 Uiso 1 1 calc R U . . .
C116 C 0.5682(4) 0.9099(2) 0.88395(10) 0.0512(8) Uani 1 1 d . . . . .
H11I H 0.5599 0.8717 0.8719 0.061 Uiso 1 1 calc R U . . .
H11J H 0.4840 0.9436 0.8831 0.061 Uiso 1 1 calc R U . . .
C117 C 0.5938(4) 0.88287(19) 0.92274(10) 0.0514(8) Uani 1 1 d . . . . .
H11K H 0.6027 0.9212 0.9346 0.062 Uiso 1 1 calc R U . . .
H11L H 0.6779 0.8491 0.9235 0.062 Uiso 1 1 calc R U . . .
C118 C 0.4874(4) 0.84923(19) 0.94371(10) 0.0498(8) Uani 1 1 d . . . . .
H11M H 0.4028 0.8826 0.9425 0.060 Uiso 1 1 calc R U . . .
H11N H 0.4797 0.8103 0.9322 0.060 Uiso 1 1 calc R U . . .
C119 C 0.5121(4) 0.82361(19) 0.98264(10) 0.0509(8) Uani 1 1 d . . . . .
H11O H 0.5971 0.7906 0.9838 0.061 Uiso 1 1 calc R U . . .
H11P H 0.5188 0.8626 0.9943 0.061 Uiso 1 1 calc R U . . .
C120 C 0.4067(4) 0.78949(19) 1.00326(10) 0.0495(8) Uani 1 1 d . . . . .
H12C H 0.4017 0.7498 0.9919 0.059 Uiso 1 1 calc R U . . .
H12D H 0.3215 0.8222 1.0014 0.059 Uiso 1 1 calc R U . . .
C121 C 0.4281(4) 0.76513(19) 1.04247(10) 0.0519(8) Uani 1 1 d . . . . .
H12E H 0.5136 0.7327 1.0443 0.062 Uiso 1 1 calc R U . . .
H12F H 0.4322 0.8048 1.0539 0.062 Uiso 1 1 calc R U . . .
C122 C 0.3235(4) 0.7307(2) 1.06277(10) 0.0534(8) Uani 1 1 d . . . . .
H12G H 0.3194 0.6911 1.0512 0.064 Uiso 1 1 calc R U . . .
H12H H 0.2380 0.7631 1.0608 0.064 Uiso 1 1 calc R U . . .
C123 C 0.3435(4) 0.7061(2) 1.10192(10) 0.0544(8) Uani 1 1 d . . . . .
H12I H 0.4293 0.6739 1.1039 0.065 Uiso 1 1 calc R U . . .
H12J H 0.3466 0.7457 1.1135 0.065 Uiso 1 1 calc R U . . .
C124 C 0.2395(5) 0.6712(3) 1.12186(12) 0.0690(11) Uani 1 1 d . . . . .
H12K H 0.2364 0.6315 1.1102 0.083 Uiso 1 1 calc R U . . .
H12L H 0.1538 0.7033 1.1199 0.083 Uiso 1 1 calc R U . . .
C125 C 0.2598(7) 0.6466(3) 1.16095(14) 0.0937(17) Uani 1 1 d . . . . .
H12M H 0.3473 0.6176 1.1633 0.141 Uiso 1 1 calc R U . . .
H12N H 0.1940 0.6204 1.1714 0.141 Uiso 1 1 calc R U . . .
H12O H 0.2513 0.6861 1.1734 0.141 Uiso 1 1 calc R U . . .
S1 S 0.57707(9) 0.06246(5) 0.58241(2) 0.0516(2) Uani 1 1 d . . . . .
S2 S 0.43754(10) 0.19742(5) 0.57330(3) 0.0587(2) Uani 1 1 d . . . . .
N6 N 0.5099(4) 0.13216(18) 0.59645(9) 0.0609(8) Uani 1 1 d . . . . .
O6 O 0.5229(4) 0.04622(17) 0.55324(8) 0.0720(8) Uani 1 1 d . . . . .
O7 O 0.7152(3) 0.05107(17) 0.58278(9) 0.0729(8) Uani 1 1 d . . . . .
O8 O 0.4703(4) 0.2008(2) 0.53565(9) 0.0920(12) Uani 1 1 d . . . . .
O9 O 0.4375(5) 0.25482(19) 0.59029(13) 0.1010(13) Uani 1 1 d . . . . .
C126 C 0.5318(4) 0.0032(2) 0.62044(11) 0.0609(9) Uani 1 1 d . . . . .
C127 C 0.2661(5) 0.1910(4) 0.57823(17) 0.0908(16) Uani 1 1 d . . . . .
F1 F 0.4027(3) 0.00717(17) 0.62419(8) 0.0881(9) Uani 1 1 d . . . . .
F2 F 0.5885(3) -0.05986(13) 0.61497(8) 0.0843(8) Uani 1 1 d . . . . .
F3 F 0.5679(3) 0.01476(15) 0.65028(7) 0.0830(8) Uani 1 1 d . . . . .
F4 F 0.2191(4) 0.1895(3) 0.61096(11) 0.1420(18) Uani 1 1 d . . . . .
F5 F 0.2542(4) 0.1344(3) 0.56732(16) 0.1462(19) Uani 1 1 d . . . . .
F6 F 0.1966(4) 0.2441(3) 0.55927(13) 0.1409(18) Uani 1 1 d . . . . .
S3 S 0.07745(9) 0.36496(5) 0.67446(3) 0.0603(3) Uani 1 1 d . U . . .
S4 S -0.04939(11) 0.47513(5) 0.70990(3) 0.0609(2) Uani 1 1 d . . . . .
N7 N 0.0828(4) 0.4201(2) 0.69717(12) 0.0805(11) Uani 1 1 d . U . . .
O10 O -0.0360(4) 0.3420(2) 0.67395(10) 0.0899(11) Uani 1 1 d . . . . .
O11 O 0.1964(5) 0.3151(3) 0.67824(17) 0.1293(19) Uani 1 1 d . . . . .
O12 O 0.0095(5) 0.5243(2) 0.71886(12) 0.1096(16) Uani 1 1 d . . . . .
O13 O -0.1525(4) 0.4891(2) 0.68950(10) 0.0938(12) Uani 1 1 d . . . . .
C128 C 0.1081(5) 0.4056(2) 0.62885(14) 0.0709(12) Uani 1 1 d . . . . .
C129 C -0.1028(5) 0.4323(2) 0.75334(12) 0.0761(14) Uani 1 1 d D . . . .
F7 F 0.0061(5) 0.4517(3) 0.61765(11) 0.150(2) Uani 1 1 d . . . . .
F8 F 0.2018(5) 0.4370(3) 0.62378(12) 0.155(2) Uani 1 1 d . . . . .
F9 F 0.1224(5) 0.3622(2) 0.60606(12) 0.1341(16) Uani 1 1 d . . . . .
F10 F -0.018(4) 0.4215(16) 0.7771(11) 0.121(6) Uani 0.5 1 d D . P A 1
F11 F -0.2224(9) 0.4632(7) 0.7633(3) 0.138(4) Uani 0.5 1 d D U P A 1
F12 F -0.1169(16) 0.3699(7) 0.7496(7) 0.119(4) Uani 0.5 1 d D U P A 1
F10' F -0.006(4) 0.3984(15) 0.7717(11) 0.121(6) Uani 0.5 1 d D . P A 2
F11' F -0.1644(11) 0.4789(6) 0.7726(3) 0.138(4) Uani 0.5 1 d D . P A 2
F12' F -0.1640(17) 0.3839(7) 0.7502(7) 0.119(4) Uani 0.5 1 d D . P A 2
S5 S 0.88365(8) 0.63261(5) 0.58699(3) 0.0546(2) Uani 1 1 d . . . . .
S6 S 0.86122(7) 0.74512(4) 0.62260(2) 0.04237(18) Uani 1 1 d . . . . .
N8 N 0.8012(3) 0.70006(16) 0.60167(9) 0.0521(7) Uani 1 1 d . . . . .
O14 O 1.0122(3) 0.60811(15) 0.59827(10) 0.0704(8) Uani 1 1 d . . . . .
O15 O 0.8002(3) 0.58534(14) 0.58883(9) 0.0660(7) Uani 1 1 d . . . . .
O16 O 0.9940(2) 0.74983(13) 0.61267(8) 0.0536(6) Uani 1 1 d . . . . .
O17 O 0.7669(2) 0.80659(13) 0.62545(8) 0.0562(6) Uani 1 1 d . . . . .
C130 C 0.9055(4) 0.6637(3) 0.53947(13) 0.0680(11) Uani 1 1 d . . . . .
C131 C 0.8621(4) 0.6996(2) 0.66816(12) 0.0623(10) Uani 1 1 d . . . . .
F13 F 0.9826(3) 0.70803(17) 0.53334(8) 0.0863(8) Uani 1 1 d . . . . .
F14 F 0.7926(3) 0.69390(19) 0.52624(8) 0.0884(9) Uani 1 1 d . . . . .
F15 F 0.9597(3) 0.6121(2) 0.52180(10) 0.1036(11) Uani 1 1 d . . . . .
F16 F 0.8827(3) 0.73964(18) 0.69027(7) 0.0872(8) Uani 1 1 d . . . . .
F17 F 0.7521(3) 0.6800(2) 0.67849(8) 0.1014(11) Uani 1 1 d . . . . .
F18 F 0.9586(4) 0.64673(18) 0.67146(10) 0.1063(11) Uani 1 1 d . . . . .
S7 S 0.44202(7) 0.92307(4) 0.72530(2) 0.04649(19) Uani 1 1 d . . . . .
S8 S 0.32598(9) 1.05068(5) 0.74484(3) 0.0541(2) Uani 1 1 d . . . . .
N9 N 0.4502(3) 0.99343(17) 0.73621(10) 0.0560(8) Uani 1 1 d . . . . .
O18 O 0.3300(2) 0.92290(13) 0.70739(7) 0.0497(5) Uani 1 1 d . . . . .
O19 O 0.5678(2) 0.89202(14) 0.71067(8) 0.0576(6) Uani 1 1 d . . . . .
O20 O 0.2025(2) 1.03083(15) 0.74934(8) 0.0615(7) Uani 1 1 d . . . . .
O21 O 0.3586(4) 1.0863(2) 0.77022(10) 0.0885(11) Uani 1 1 d . . . . .
C132 C 0.4227(3) 0.8692(2) 0.76857(10) 0.0528(8) Uani 1 1 d . . . . .
C133 C 0.3158(4) 1.1124(2) 0.70366(13) 0.0611(10) Uani 1 1 d . . . . .
F19 F 0.3996(3) 0.80959(13) 0.76408(7) 0.0691(6) Uani 1 1 d . . . . .
F20 F 0.5289(2) 0.85666(16) 0.78628(8) 0.0789(8) Uani 1 1 d . . . . .
F21 F 0.3218(3) 0.89788(15) 0.78914(7) 0.0732(7) Uani 1 1 d . . . . .
F22 F 0.2821(3) 1.08634(15) 0.67761(7) 0.0773(7) Uani 1 1 d . . . . .
F23 F 0.4287(2) 1.13127(16) 0.69324(10) 0.0883(9) Uani 1 1 d . . . . .
F24 F 0.2264(2) 1.16762(13) 0.70922(9) 0.0760(7) Uani 1 1 d . . . . .
S9 S 0.37715(12) 0.52981(5) 0.51507(3) 0.0645(3) Uani 1 1 d D . . . .
N10 N 0.4751(6) 0.5202(3) 0.48335(12) 0.074(2) Uani 0.5 1 d D . P B 1
O22 O 0.2834(8) 0.5943(3) 0.5087(3) 0.0960(17) Uani 0.5 1 d D . P B 1
O23 O 0.4121(8) 0.5219(5) 0.55143(18) 0.0898(18) Uani 0.5 1 d D . P B 1
O22' O 0.3586(8) 0.5781(4) 0.4836(2) 0.0960(17) Uani 0.5 1 d D . P B 2
O23' O 0.3382(9) 0.5485(5) 0.5486(2) 0.0898(18) Uani 0.5 1 d D . P B 2
C134 C 0.2797(5) 0.4667(3) 0.51411(14) 0.0850(15) Uani 1 1 d D . . . .
F25 F 0.1574(7) 0.4960(5) 0.5125(3) 0.118(2) Uani 0.5 1 d D U P C 1
F26 F 0.3060(15) 0.4108(7) 0.5367(5) 0.126(4) Uani 0.5 1 d D . P C 1
F27 F 0.3107(8) 0.4412(6) 0.4829(2) 0.119(2) Uani 0.5 1 d D . P C 1
F25' F 0.1759(8) 0.4765(5) 0.5391(3) 0.118(2) Uani 0.5 1 d D . P C 2
F26' F 0.3478(15) 0.4064(7) 0.5245(5) 0.126(4) Uani 0.5 1 d D . P C 2
F27' F 0.2308(8) 0.4721(6) 0.4843(2) 0.119(2) Uani 0.5 1 d D . P C 2
S10 S 1.01281(11) 0.93341(6) 0.49243(4) 0.0761(3) Uani 1 1 d D . . . .
N11 N 0.9640(7) 1.0129(3) 0.48269(15) 0.0681(18) Uani 0.5 1 d D . P D 1
O24 O 0.9934(7) 0.9107(3) 0.45648(15) 0.0722(11) Uani 0.5 1 d D . P D 1
O25 O 1.1310(7) 0.9045(4) 0.5044(3) 0.0784(16) Uani 0.5 1 d D . P D 1
O24' O 0.9728(7) 0.9619(3) 0.46122(15) 0.0722(11) Uani 0.5 1 d D . P D 2
O25' O 1.1157(8) 0.8760(4) 0.5019(3) 0.0784(16) Uani 0.5 1 d D . P D 2
C135 C 0.8767(4) 0.90495(18) 0.52039(10) 0.0633(10) Uani 1 1 d D . . . .
F28 F 0.7741(8) 0.9548(4) 0.5229(3) 0.102(3) Uani 0.5 1 d D . P E 2
F29 F 0.8948(10) 0.8783(4) 0.55440(15) 0.1134(19) Uani 0.5 1 d D . P E 2
F30 F 0.8488(8) 0.8551(3) 0.5058(2) 0.0918(16) Uani 0.5 1 d D . P E 2
F28' F 0.7630(7) 0.9319(5) 0.5074(3) 0.102(3) Uani 0.5 1 d D . P E 1
F29' F 0.8816(10) 0.9249(4) 0.55022(16) 0.1134(19) Uani 0.5 1 d D . P E 1
F30' F 0.8990(8) 0.8385(3) 0.5239(2) 0.0918(16) Uani 0.5 1 d D . P E 1


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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
O1 C9 1.354(4) . ?
O1 C12 1.435(4) . ?
N1 C1 1.350(5) . ?
N1 C5 1.361(5) . ?
N1 C6 1.459(5) . ?
C1 C2 1.374(5) . ?
C2 C3 1.379(6) . ?
C3 C4 1.384(7) . ?
C4 C5 1.367(6) . ?
C6 C7 1.377(5) . ?
C6 C11 1.389(5) . ?
C7 C8 1.383(5) . ?
C8 C9 1.398(5) . ?
C9 C10 1.386(5) . ?
C10 C11 1.379(5) . ?
C12 C13 1.510(5) . ?
C13 C14 1.521(5) . ?
C14 C15 1.516(5) . ?
C15 C16 1.514(5) . ?
C16 C17 1.514(5) . ?
C17 C18 1.519(5) . ?
C18 C19 1.515(5) . ?
C19 C20 1.512(5) . ?
C20 C21 1.519(5) . ?
C21 C22 1.513(5) . ?
C22 C23 1.519(5) . ?
C23 C24 1.516(6) . ?
C24 C25 1.482(7) . ?
O2 C34 1.360(4) . ?
O2 C37 1.439(4) . ?
N2 C30 1.350(4) . ?
N2 C26 1.354(4) . ?
N2 C31 1.449(4) . ?
C26 C27 1.361(5) . ?
C27 C28 1.384(5) . ?
C28 C29 1.380(5) . ?
C29 C30 1.372(5) . ?
C31 C32 1.380(4) . ?
C31 C36 1.392(4) . ?
C32 C33 1.381(5) . ?
C33 C34 1.394(5) . ?
C34 C35 1.396(4) . ?
C35 C36 1.382(5) . ?
C37 C38 1.511(5) . ?
C38 C39 1.527(5) . ?
C39 C40 1.529(5) . ?
C40 C41 1.527(5) . ?
C41 C42 1.515(5) . ?
C42 C43 1.518(5) . ?
C43 C44 1.520(5) . ?
C44 C45 1.517(5) . ?
C45 C46 1.521(5) . ?
C46 C47 1.514(5) . ?
C47 C48 1.522(5) . ?
C48 C49 1.516(5) . ?
C49 C50 1.517(6) . ?
O3 C59 1.349(4) . ?
O3 C62 1.438(4) . ?
N3 C51 1.350(5) . ?
N3 C55 1.352(4) . ?
N3 C56 1.447(4) . ?
C51 C52 1.372(7) . ?
C52 C53 1.338(9) . ?
C53 C54 1.377(7) . ?
C54 C55 1.371(5) . ?
C56 C61 1.379(4) . ?
C56 C57 1.384(4) . ?
C57 C58 1.378(4) . ?
C58 C59 1.397(4) . ?
C59 C60 1.396(5) . ?
C60 C61 1.386(5) . ?
C62 C63 1.513(5) . ?
C63 C64 1.522(4) . ?
C64 C65 1.524(4) . ?
C65 C66 1.522(4) . ?
C66 C67 1.519(4) . ?
C67 C68 1.520(4) . ?
C68 C69 1.515(4) . ?
C69 C70 1.519(4) . ?
C70 C71 1.517(4) . ?
C71 C72 1.519(4) . ?
C72 C73 1.514(4) . ?
C73 C74 1.522(5) . ?
C74 C75 1.516(5) . ?
O4 C84 1.360(4) . ?
O4 C87 1.434(4) . ?
N4 C76 1.347(5) . ?
N4 C80 1.360(4) . ?
N4 C81 1.453(4) . ?
C76 C77 1.373(5) . ?
C77 C78 1.388(6) . ?
C78 C79 1.379(6) . ?
C79 C80 1.367(6) . ?
C81 C82 1.379(5) . ?
C81 C86 1.389(4) . ?
C82 C83 1.379(5) . ?
C83 C84 1.390(5) . ?
C84 C85 1.387(5) . ?
C85 C86 1.381(5) . ?
C87 C88 1.508(5) . ?
C88 C89 1.518(5) . ?
C89 C90 1.515(5) . ?
C90 C91 1.514(5) . ?
C91 C92 1.512(5) . ?
C92 C93 1.516(5) . ?
C93 C94 1.512(5) . ?
C94 C95 1.516(5) . ?
C95 C96 1.513(5) . ?
C96 C97 1.515(5) . ?
C97 C98 1.507(5) . ?
C98 C99 1.502(6) . ?
C99 C100 1.486(6) . ?
O5 C109 1.351(4) . ?
O5 C112 1.437(4) . ?
N5 C101 1.347(5) . ?
N5 C105 1.352(5) . ?
N5 C106 1.443(4) . ?
C101 C102 1.381(6) . ?
C102 C103 1.358(8) . ?
C103 C104 1.380(7) . ?
C104 C105 1.376(6) . ?
C106 C111 1.387(5) . ?
C106 C107 1.392(5) . ?
C107 C108 1.373(5) . ?
C108 C109 1.398(5) . ?
C109 C110 1.399(5) . ?
C110 C111 1.380(5) . ?
C112 C113 1.505(5) . ?
C113 C114 1.523(5) . ?
C114 C115 1.522(5) . ?
C115 C116 1.518(5) . ?
C116 C117 1.520(5) . ?
C117 C118 1.525(5) . ?
C118 C119 1.519(5) . ?
C119 C120 1.517(5) . ?
C120 C121 1.519(5) . ?
C121 C122 1.510(5) . ?
C122 C123 1.514(5) . ?
C123 C124 1.505(6) . ?
C124 C125 1.513(7) . ?
S1 O6 1.421(3) . ?
S1 O7 1.422(3) . ?
S1 N6 1.583(3) . ?
S1 C126 1.816(4) . ?
S2 O9 1.425(4) . ?
S2 O8 1.431(4) . ?
S2 N6 1.555(4) . ?
S2 C127 1.827(6) . ?
C126 F3 1.311(5) . ?
C126 F2 1.324(5) . ?
C126 F1 1.337(5) . ?
C127 F4 1.287(7) . ?
C127 F6 1.312(7) . ?
C127 F5 1.320(8) . ?
S3 O10 1.382(3) . ?
S3 O11 1.425(4) . ?
S3 N7 1.539(4) . ?
S3 C128 1.823(5) . ?
S4 O13 1.357(4) . ?
S4 O12 1.393(4) . ?
S4 N7 1.657(5) . ?
S4 C129 1.829(4) . ?
C128 F8 1.272(5) . ?
C128 F9 1.312(6) . ?
C128 F7 1.314(7) . ?
C129 F10 1.298(9) . ?
C129 F10' 1.300(9) . ?
C129 F11' 1.305(8) . ?
C129 F12' 1.319(9) . ?
C129 F11 1.319(8) . ?
C129 F12 1.341(9) . ?
S5 O14 1.421(3) . ?
S5 O15 1.430(3) . ?
S5 N8 1.597(3) . ?
S5 C130 1.822(5) . ?
S6 O17 1.420(3) . ?
S6 O16 1.427(2) . ?
S6 N8 1.579(3) . ?
S6 C131 1.826(4) . ?
C130 F13 1.320(5) . ?
C130 F14 1.321(5) . ?
C130 F15 1.326(6) . ?
C131 F18 1.300(6) . ?
C131 F17 1.308(5) . ?
C131 F16 1.330(5) . ?
S7 O19 1.427(3) . ?
S7 O18 1.429(2) . ?
S7 N9 1.576(3) . ?
S7 C132 1.839(4) . ?
S8 O21 1.414(3) . ?
S8 O20 1.431(3) . ?
S8 N9 1.586(3) . ?
S8 C133 1.834(5) . ?
C132 F20 1.325(4) . ?
C132 F19 1.329(5) . ?
C132 F21 1.329(5) . ?
C133 F22 1.315(5) . ?
C133 F24 1.321(5) . ?
C133 F23 1.331(5) . ?
S9 O23' 1.385(7) . ?
S9 O22' 1.419(7) . ?
S9 O23 1.447(6) . ?
S9 O22 1.454(6) . ?
S9 N10 1.507(6) . ?
S9 N10 1.655(6) 2_666 ?
S9 C134 1.821(4) . ?
N10 N10 1.471(8) 2_666 ?
N10 S9 1.655(5) 2_666 ?
C134 F27' 1.276(7) . ?
C134 F26' 1.295(9) . ?
C134 F25 1.295(7) . ?
C134 F26 1.300(9) . ?
C134 F27 1.354(7) . ?
C134 F25' 1.369(7) . ?
S10 O24' 1.304(5) . ?
S10 O25 1.345(7) . ?
S10 O25' 1.428(7) . ?
S10 O24 1.564(6) . ?
S10 N11 1.573(5) . ?
S10 N11 1.632(5) 2_776 ?
S10 C135 1.831(4) . ?
N11 N11 1.550(8) 2_776 ?
N11 S10 1.632(5) 2_776 ?
C135 F29' 1.279(7) . ?
C135 F30' 1.302(7) . ?
C135 F28 1.310(8) . ?
C135 F28' 1.314(8) . ?
C135 F30 1.334(7) . ?
C135 F29 1.336(6) . ?

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
C9 O1 C12 118.7(3) . . ?
C1 N1 C5 120.5(3) . . ?
C1 N1 C6 119.3(3) . . ?
C5 N1 C6 120.2(3) . . ?
N1 C1 C2 121.0(4) . . ?
C1 C2 C3 118.9(4) . . ?
C2 C3 C4 119.6(4) . . ?
C5 C4 C3 120.0(4) . . ?
N1 C5 C4 119.9(4) . . ?
C7 C6 C11 121.1(3) . . ?
C7 C6 N1 120.3(3) . . ?
C11 C6 N1 118.6(3) . . ?
C6 C7 C8 120.2(3) . . ?
C7 C8 C9 119.4(3) . . ?
O1 C9 C10 115.1(3) . . ?
O1 C9 C8 125.3(3) . . ?
C10 C9 C8 119.6(3) . . ?
C11 C10 C9 121.2(3) . . ?
C10 C11 C6 118.6(3) . . ?
O1 C12 C13 107.1(3) . . ?
C12 C13 C14 112.1(3) . . ?
C15 C14 C13 112.9(3) . . ?
C16 C15 C14 114.0(3) . . ?
C17 C16 C15 114.2(3) . . ?
C16 C17 C18 114.4(3) . . ?
C19 C18 C17 114.4(3) . . ?
C20 C19 C18 113.8(3) . . ?
C19 C20 C21 115.0(3) . . ?
C22 C21 C20 113.6(3) . . ?
C21 C22 C23 116.0(3) . . ?
C24 C23 C22 113.4(3) . . ?
C25 C24 C23 115.6(4) . . ?
C34 O2 C37 117.7(3) . . ?
C30 N2 C26 120.0(3) . . ?
C30 N2 C31 119.5(2) . . ?
C26 N2 C31 120.5(3) . . ?
N2 C26 C27 120.6(3) . . ?
C26 C27 C28 120.0(3) . . ?
C29 C28 C27 119.1(3) . . ?
C30 C29 C28 119.1(3) . . ?
N2 C30 C29 121.1(3) . . ?
C32 C31 C36 121.2(3) . . ?
C32 C31 N2 120.0(3) . . ?
C36 C31 N2 118.7(3) . . ?
C31 C32 C33 120.0(3) . . ?
C32 C33 C34 119.7(3) . . ?
O2 C34 C33 124.6(3) . . ?
O2 C34 C35 115.7(3) . . ?
C33 C34 C35 119.7(3) . . ?
C36 C35 C34 120.6(3) . . ?
C35 C36 C31 118.7(3) . . ?
O2 C37 C38 107.6(3) . . ?
C37 C38 C39 110.9(3) . . ?
C38 C39 C40 113.5(3) . . ?
C41 C40 C39 113.1(3) . . ?
C42 C41 C40 114.4(3) . . ?
C41 C42 C43 114.2(3) . . ?
C42 C43 C44 114.5(3) . . ?
C45 C44 C43 113.9(3) . . ?
C44 C45 C46 114.3(3) . . ?
C47 C46 C45 114.2(3) . . ?
C46 C47 C48 114.4(3) . . ?
C49 C48 C47 114.7(3) . . ?
C48 C49 C50 114.0(4) . . ?
C59 O3 C62 119.6(3) . . ?
C51 N3 C55 120.8(3) . . ?
C51 N3 C56 120.2(3) . . ?
C55 N3 C56 119.0(3) . . ?
N3 C51 C52 119.3(4) . . ?
C53 C52 C51 121.0(5) . . ?
C52 C53 C54 119.6(4) . . ?
C55 C54 C53 119.4(4) . . ?
N3 C55 C54 119.9(4) . . ?
C61 C56 C57 121.5(3) . . ?
C61 C56 N3 119.9(3) . . ?
C57 C56 N3 118.6(3) . . ?
C58 C57 C56 118.9(3) . . ?
C57 C58 C59 120.5(3) . . ?
O3 C59 C60 125.2(3) . . ?
O3 C59 C58 114.9(3) . . ?
C60 C59 C58 119.8(3) . . ?
C61 C60 C59 119.4(3) . . ?
C56 C61 C60 119.8(3) . . ?
O3 C62 C63 104.9(3) . . ?
C62 C63 C64 114.4(3) . . ?
C63 C64 C65 110.3(3) . . ?
C66 C65 C64 115.2(3) . . ?
C67 C66 C65 112.7(3) . . ?
C66 C67 C68 114.1(3) . . ?
C69 C68 C67 114.0(3) . . ?
C68 C69 C70 113.9(3) . . ?
C71 C70 C69 114.5(3) . . ?
C70 C71 C72 113.9(3) . . ?
C73 C72 C71 114.3(3) . . ?
C72 C73 C74 114.1(3) . . ?
C75 C74 C73 114.0(3) . . ?
C84 O4 C87 118.0(3) . . ?
C76 N4 C80 120.7(3) . . ?
C76 N4 C81 120.0(3) . . ?
C80 N4 C81 119.3(3) . . ?
N4 C76 C77 120.2(3) . . ?
C76 C77 C78 119.7(4) . . ?
C79 C78 C77 119.2(4) . . ?
C80 C79 C78 119.6(4) . . ?
N4 C80 C79 120.5(4) . . ?
C82 C81 C86 120.5(3) . . ?
C82 C81 N4 120.1(3) . . ?
C86 C81 N4 119.4(3) . . ?
C81 C82 C83 120.0(3) . . ?
C82 C83 C84 120.0(3) . . ?
O4 C84 C85 115.6(3) . . ?
O4 C84 C83 124.7(3) . . ?
C85 C84 C83 119.7(3) . . ?
C86 C85 C84 120.4(3) . . ?
C85 C86 C81 119.4(3) . . ?
O4 C87 C88 107.5(3) . . ?
C87 C88 C89 112.6(3) . . ?
C90 C89 C88 112.7(3) . . ?
C91 C90 C89 114.5(3) . . ?
C92 C91 C90 113.6(3) . . ?
C91 C92 C93 114.8(3) . . ?
C94 C93 C92 114.6(3) . . ?
C93 C94 C95 114.0(3) . . ?
C96 C95 C94 114.6(3) . . ?
C95 C96 C97 113.6(3) . . ?
C98 C97 C96 115.7(3) . . ?
C99 C98 C97 114.3(3) . . ?
C100 C99 C98 115.4(4) . . ?
C109 O5 C112 118.7(3) . . ?
C101 N5 C105 120.8(3) . . ?
C101 N5 C106 119.5(3) . . ?
C105 N5 C106 119.7(3) . . ?
N5 C101 C102 119.6(4) . . ?
C103 C102 C101 120.4(4) . . ?
C102 C103 C104 119.6(4) . . ?
C105 C104 C103 119.1(5) . . ?
N5 C105 C104 120.4(4) . . ?
C111 C106 C107 120.8(3) . . ?
C111 C106 N5 119.6(3) . . ?
C107 C106 N5 119.6(3) . . ?
C108 C107 C106 119.2(3) . . ?
C107 C108 C109 120.6(3) . . ?
O5 C109 C108 115.6(3) . . ?
O5 C109 C110 124.7(3) . . ?
C108 C109 C110 119.8(3) . . ?
C111 C110 C109 119.5(3) . . ?
C110 C111 C106 120.1(3) . . ?
O5 C112 C113 106.8(3) . . ?
C112 C113 C114 112.0(3) . . ?
C115 C114 C113 112.8(3) . . ?
C116 C115 C114 114.2(3) . . ?
C115 C116 C117 113.4(3) . . ?
C116 C117 C118 114.2(3) . . ?
C119 C118 C117 113.9(3) . . ?
C120 C119 C118 113.7(3) . . ?
C119 C120 C121 114.4(3) . . ?
C122 C121 C120 114.2(3) . . ?
C121 C122 C123 114.7(3) . . ?
C124 C123 C122 114.4(3) . . ?
C123 C124 C125 114.3(4) . . ?
O6 S1 O7 119.3(2) . . ?
O6 S1 N6 117.1(2) . . ?
O7 S1 N6 110.2(2) . . ?
O6 S1 C126 104.4(2) . . ?
O7 S1 C126 103.2(2) . . ?
N6 S1 C126 99.2(2) . . ?
O9 S2 O8 119.5(3) . . ?
O9 S2 N6 108.1(2) . . ?
O8 S2 N6 115.2(2) . . ?
O9 S2 C127 103.7(3) . . ?
O8 S2 C127 103.5(3) . . ?
N6 S2 C127 105.1(3) . . ?
S2 N6 S1 125.3(2) . . ?
F3 C126 F2 109.3(4) . . ?
F3 C126 F1 108.2(4) . . ?
F2 C126 F1 107.5(4) . . ?
F3 C126 S1 111.8(3) . . ?
F2 C126 S1 108.7(3) . . ?
F1 C126 S1 111.3(3) . . ?
F4 C127 F6 108.0(5) . . ?
F4 C127 F5 108.0(6) . . ?
F6 C127 F5 109.5(6) . . ?
F4 C127 S2 111.6(4) . . ?
F6 C127 S2 109.6(5) . . ?
F5 C127 S2 110.1(4) . . ?
O10 S3 O11 117.7(3) . . ?
O10 S3 N7 121.3(3) . . ?
O11 S3 N7 106.7(3) . . ?
O10 S3 C128 104.5(2) . . ?
O11 S3 C128 99.9(3) . . ?
N7 S3 C128 103.5(2) . . ?
O13 S4 O12 124.5(3) . . ?
O13 S4 N7 117.2(3) . . ?
O12 S4 N7 99.6(3) . . ?
O13 S4 C129 106.5(2) . . ?
O12 S4 C129 103.2(2) . . ?
N7 S4 C129 103.3(2) . . ?
S3 N7 S4 122.6(3) . . ?
F8 C128 F9 110.5(5) . . ?
F8 C128 F7 104.8(5) . . ?
F9 C128 F7 101.5(5) . . ?
F8 C128 S3 115.6(4) . . ?
F9 C128 S3 111.3(4) . . ?
F7 C128 S3 112.0(3) . . ?
F10' C129 F11' 104.4(17) . . ?
F10' C129 F12' 102(2) . . ?
F11' C129 F12' 116.9(12) . . ?
F10 C129 F11 115(2) . . ?
F10 C129 F12 104.8(18) . . ?
F11 C129 F12 103.1(11) . . ?
F10 C129 S4 114(3) . . ?
F10' C129 S4 113(3) . . ?
F11' C129 S4 108.4(7) . . ?
F12' C129 S4 112.1(12) . . ?
F11 C129 S4 109.9(7) . . ?
F12 C129 S4 108.9(12) . . ?
O14 S5 O15 118.96(18) . . ?
O14 S5 N8 116.26(17) . . ?
O15 S5 N8 108.69(17) . . ?
O14 S5 C130 105.3(2) . . ?
O15 S5 C130 104.1(2) . . ?
N8 S5 C130 101.2(2) . . ?
O17 S6 O16 118.12(16) . . ?
O17 S6 N8 107.51(16) . . ?
O16 S6 N8 117.12(16) . . ?
O17 S6 C131 103.7(2) . . ?
O16 S6 C131 104.82(18) . . ?
N8 S6 C131 103.65(19) . . ?
S6 N8 S5 123.62(17) . . ?
F13 C130 F14 108.1(4) . . ?
F13 C130 F15 107.8(4) . . ?
F14 C130 F15 108.1(4) . . ?
F13 C130 S5 111.3(3) . . ?
F14 C130 S5 111.4(3) . . ?
F15 C130 S5 110.0(4) . . ?
F18 C131 F17 109.3(4) . . ?
F18 C131 F16 105.0(4) . . ?
F17 C131 F16 109.4(4) . . ?
F18 C131 S6 111.6(3) . . ?
F17 C131 S6 111.6(3) . . ?
F16 C131 S6 109.7(3) . . ?
O19 S7 O18 118.37(16) . . ?
O19 S7 N9 108.71(17) . . ?
O18 S7 N9 116.30(16) . . ?
O19 S7 C132 103.50(17) . . ?
O18 S7 C132 104.70(16) . . ?
N9 S7 C132 103.15(19) . . ?
O21 S8 O20 119.5(2) . . ?
O21 S8 N9 107.75(19) . . ?
O20 S8 N9 116.28(17) . . ?
O21 S8 C133 104.0(2) . . ?
O20 S8 C133 103.79(18) . . ?
N9 S8 C133 103.37(19) . . ?
S7 N9 S8 123.65(18) . . ?
F20 C132 F19 107.9(3) . . ?
F20 C132 F21 108.2(3) . . ?
F19 C132 F21 106.4(3) . . ?
F20 C132 S7 111.6(3) . . ?
F19 C132 S7 110.7(3) . . ?
F21 C132 S7 111.9(3) . . ?
F22 C133 F24 108.6(3) . . ?
F22 C133 F23 108.3(4) . . ?
F24 C133 F23 108.0(3) . . ?
F22 C133 S8 110.7(3) . . ?
F24 C133 S8 109.1(3) . . ?
F23 C133 S8 112.0(3) . . ?
O23' S9 O22' 121.6(6) . . ?
O23 S9 O22 107.2(5) . . ?
O23 S9 N10 124.0(4) . . ?
O22 S9 N10 110.9(4) . . ?
O23 S9 N10 73.3(3) . 2_666 ?
O22 S9 N10 155.4(4) . 2_666 ?
N10 S9 N10 55.2(3) . 2_666 ?
O23' S9 C134 101.5(4) . . ?
O22' S9 C134 107.9(4) . . ?
O23 S9 C134 106.5(4) . . ?
O22 S9 C134 103.1(4) . . ?
N10 S9 C134 103.1(3) . . ?
N10 S9 C134 100.2(3) 2_666 . ?
N10 N10 S9 67.5(4) 2_666 . ?
N10 N10 S9 57.3(4) 2_666 2_666 ?
S9 N10 S9 124.8(3) . 2_666 ?
F27' C134 F26' 113.8(13) . . ?
F25 C134 F26 116.3(9) . . ?
F25 C134 F27 103.3(7) . . ?
F26 C134 F27 100.4(11) . . ?
F27' C134 F25' 106.0(7) . . ?
F26' C134 F25' 105.3(8) . . ?
F27' C134 S9 113.5(6) . . ?
F26' C134 S9 109.1(11) . . ?
F25 C134 S9 110.3(5) . . ?
F26 C134 S9 116.2(11) . . ?
F27 C134 S9 108.7(5) . . ?
F25' C134 S9 108.6(5) . . ?
O24' S10 O25' 130.3(6) . . ?
O25 S10 O24 112.7(5) . . ?
O25 S10 N11 123.0(4) . . ?
O24 S10 N11 99.5(3) . . ?
O25 S10 N11 76.7(4) . 2_776 ?
O24 S10 N11 154.7(3) . 2_776 ?
N11 S10 N11 57.8(3) . 2_776 ?
O24' S10 C135 108.8(3) . . ?
O25 S10 C135 114.1(5) . . ?
O25' S10 C135 99.4(4) . . ?
O24 S10 C135 99.6(3) . . ?
N11 S10 C135 104.6(3) . . ?
N11 S10 C135 97.3(3) 2_776 . ?
N11 N11 S10 63.0(4) 2_776 . ?
N11 N11 S10 59.2(3) 2_776 2_776 ?
S10 N11 S10 122.2(3) . 2_776 ?
F29' C135 F30' 110.8(6) . . ?
F29' C135 F28' 110.7(7) . . ?
F30' C135 F28' 110.5(6) . . ?
F28 C135 F30 110.9(6) . . ?
F28 C135 F29 103.3(7) . . ?
F30 C135 F29 104.9(5) . . ?
F29' C135 S10 103.6(4) . . ?
F30' C135 S10 108.3(4) . . ?
F28 C135 S10 112.1(5) . . ?
F28' C135 S10 112.8(5) . . ?
F30 C135 S10 106.9(4) . . ?
F29 C135 S10 118.5(5) . . ?

_refine_diff_density_max         1.573
_refine_diff_density_min         -0.760
_refine_diff_density_rms         0.073

