# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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 
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data_i2m_sq
_database_code_depnum_ccdc_archive 'CCDC 1504764'
_audit_update_record             
;
2016-09-17 deposited with the CCDC.
2016-11-29 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            'C43 H9 F19 N4 O3'
_chemical_formula_weight         990.54

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'
F F 0.0727 0.0534 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'I 2/m'
_space_group_name_Hall           '-I 2y'

_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'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   7.5252(7)
_cell_length_b                   24.2334(17)
_cell_length_c                   15.7891(16)
_cell_angle_alpha                90
_cell_angle_beta                 90.167(4)
_cell_angle_gamma                90
_cell_volume                     2879.3(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4302
_cell_measurement_theta_min      3.3408
_cell_measurement_theta_max      66.1363

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.143
_exptl_crystal_F_000             980
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.038
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5641
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   'Apex2 v2014.11 (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'I-mu-S microsource X-ray tube'
_diffrn_radiation_monochromator  'laterally graded multilayer (Goebel) mirror'
_diffrn_measurement_device_type  'Bruker AXS X8 Prospector CCD diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7917
_diffrn_reflns_av_unetI/netI     0.0816
_diffrn_reflns_av_R_equivalents  0.0680
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.341
_diffrn_reflns_theta_max         66.395
_diffrn_reflns_theta_full        66.395
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             2436
_reflns_number_gt                1901
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'Apex2 v2014.11 (Bruker, 2014)'
_computing_cell_refinement       'SAINT V8.34A (Bruker, 2014)'
_computing_data_reduction        'SAINT V8.34A (Bruker, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2014/7 (Sheldrick, 2014), 
SHELXLE Rev714 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;The structure has close to metric orthorhombic symmetry, emulating
an I-centered orthorhombic lattice. It is twinned by that symmetry,
twin law 1 0 0 0 -1 0 0 0 -1. Refinement as a 2-component twin yielded
a twin ratio of 0.525(9) to 0.475(9).
The structure exhibits substantial disorder of both the lactone moiety
and of the fluorinated benzene rings. The lactone moiety is 1:1
disordered with a pyrrole unit, and internally disordered with itself
through a mirror plane, swapping the keto unit with the ring oxygen
atom. The ring O atomm the keto C atom and the C atoms of the pyrrole
were constrained to have identical positions and ADPs (deviations
of location and thermal parameter are not resolved within the accuracy
of the measurement).
The fluorinated benzene rings are substantially disordered via turns
above or below the plane of the macrocycle. The disorder was modeled
via a 0.75:0.25 disorder, following the disorder ratio of the lactone
unit. The actual disorder of the fluorinated benzene rings is probably
more complicated, but is not resolved within the accuracy of the
measurement. The hydroxyl group was tentatively placed in the position
closest to the keto oxygen atom as part of the 25% occupied fluorinated
benzene ring, but other locations are also possible.
Uij components of the ADPs of atoms of the fluorinated benzene rings
were restrained to be similar if closer than 1.7 Angstrom and to be
clsoe to isotropic (esd each 0.02 Angstrom squared). The hydroxyl
oxygen atoms ADP was constrained to be identical to that of its
fluorine counterpart in the major moiety fluorinated benzene ring.
The position of the hydroxyl H atom was initially refined with a
distance restrained of 2.76 Angstrom to the keto O atom. In the final
refinement cycles it was set to ride on the carrying oxygen atom.

Large parts of the unit cell volume are taken up by ill defined solvate
molecules (two times 19% of the unit cell volume, or 1095.7 cubic
Angstroms). No substantial electron density peaks were found in the
solvent accessible voids (less than 2.15 electron per cubic Angstrom) and
the the residual electron density peaks are not arranged in an interpretable
pattern. The hkl file was instead corrected using reverse Fourier
transform methods using the SQUEEZE routine (P. van der Sluis & A.L. Spek
(1990). Acta Cryst. A46, 194-201) as implemented in the program Platon.
The resultant files were used in the further refinement. (The FAB file
with details of the Squeeze results is appended to this cif file). The
Squeeze procedure corrected for 325.1 electrons within the solvent
accessible voids., Twin,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2300P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2436
_refine_ls_number_parameters     248
_refine_ls_number_restraints     526
_refine_ls_R_factor_all          0.1481
_refine_ls_R_factor_gt           0.1288
_refine_ls_wR_factor_ref         0.3961
_refine_ls_wR_factor_gt          0.3683
_refine_ls_goodness_of_fit_ref   1.477
_refine_ls_restrained_S_all      1.387
_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
C1 C 0.4997(14) 0.17476(19) 0.4567(4) 0.0531(18) Uani 1 1 d . . . . .
H1 H 0.5027 0.2064 0.4212 0.064 Uiso 1 1 calc R U . . .
C2 C 0.4936(11) 0.11850(18) 0.4292(3) 0.0420(14) Uani 1 1 d . . . . .
C3 C 0.4849(11) 0.10022(18) 0.3460(3) 0.0407(15) Uani 1 1 d . . . . .
C4 C 0.4934(11) 0.04452(18) 0.3210(3) 0.0395(13) Uani 1 1 d . . . . .
O1 O 0.497(6) 0.0497(8) 0.1677(11) 0.139(17) Uani 0.25 1 d D . P A 2
C5 C 0.4839(12) 0.0282(2) 0.2343(3) 0.0594(18) Uani 0.25 1 d . . P A 2
O2 O 0.4839(12) 0.0282(2) 0.2343(3) 0.0594(18) Uani 0.25 1 d . . P A 2
C5B C 0.4839(12) 0.0282(2) 0.2343(3) 0.0594(18) Uani 0.5 1 d . . P A 1
H5B H 0.4787 0.0518 0.1862 0.071 Uiso 0.5 1 calc R U P A 1
C6 C 0.4692(8) 0.1439(2) 0.2793(4) 0.0302(16) Uani 0.75 1 d DG U P B 1
C7 C 0.3025(7) 0.1602(3) 0.2505(4) 0.052(2) Uani 0.75 1 d DG U P B 1
C8 C 0.2881(7) 0.1996(3) 0.1869(4) 0.052(2) Uani 0.75 1 d DG U P B 1
C9 C 0.4403(8) 0.2227(2) 0.1521(4) 0.048(2) Uani 0.75 1 d DG U P B 1
C10 C 0.6070(7) 0.2064(3) 0.1809(4) 0.053(2) Uani 0.75 1 d DG U P B 1
C11 C 0.6214(6) 0.1670(2) 0.2445(4) 0.048(2) Uani 0.75 1 d DG U P B 1
F1 F 0.1510(11) 0.1404(4) 0.2823(6) 0.093(3) Uani 0.75 1 d D U P B 1
F2 F 0.1218(12) 0.2142(3) 0.1598(6) 0.105(3) Uani 0.75 1 d D U P B 1
F3 F 0.4224(13) 0.2602(3) 0.0883(5) 0.092(3) Uani 0.75 1 d D U P B 1
F4 F 0.7485(13) 0.2293(4) 0.1475(6) 0.103(3) Uani 0.75 1 d D U P B 1
F5 F 0.7785(11) 0.1524(4) 0.2717(6) 0.086(3) Uani 0.75 1 d D U P B 1
C6B C 0.558(3) 0.1403(9) 0.2743(16) 0.038(4) Uani 0.25 1 d D U P B 2
C7B C 0.413(3) 0.1656(10) 0.2380(16) 0.049(4) Uani 0.25 1 d D U P B 2
C8B C 0.429(3) 0.2019(11) 0.1703(18) 0.056(4) Uani 0.25 1 d D U P B 2
C9B C 0.596(2) 0.2190(11) 0.1456(16) 0.050(4) Uani 0.25 1 d D U P B 2
C10B C 0.748(2) 0.1974(11) 0.1875(16) 0.053(4) Uani 0.25 1 d D U P B 2
C11B C 0.727(3) 0.1598(14) 0.253(2) 0.050(5) Uani 0.25 1 d D U P B 2
O1B O 0.244(3) 0.1486(14) 0.252(2) 0.093(3) Uani 0.25 1 d D U P B 2
H1B H 0.2441 0.1141 0.2461 0.139 Uiso 0.25 1 d DR U P B 2
F2B F 0.282(3) 0.2288(9) 0.1414(15) 0.085(5) Uani 0.25 1 d D U P B 2
F3B F 0.616(3) 0.2575(7) 0.0862(11) 0.070(4) Uani 0.25 1 d D U P B 2
F4B F 0.906(3) 0.2146(9) 0.1626(13) 0.082(6) Uani 0.25 1 d D U P B 2
F5B F 0.861(3) 0.1346(9) 0.2872(14) 0.071(6) Uani 0.25 1 d D U P B 2
N1 N 0.5000 0.0866(2) 0.5000 0.0311(13) Uani 1 2 d S T P . .
H1A H 0.5000 0.0502 0.5000 0.037 Uiso 1 2 calc R U P . .
N2 N 0.4981(10) 0.0000 0.3730(3) 0.0313(13) Uani 1 2 d S T P A .


_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
C1 C1 1.367(11) 2_656 ?
C1 C2 1.431(7) . ?
C1 H1 0.9500 . ?
C2 N1 1.360(6) . ?
C2 C3 1.388(7) . ?
C3 C4 1.408(7) . ?
C3 C6 1.497(6) . ?
C3 C6B 1.59(2) . ?
C4 N2 1.356(6) . ?
C4 C5 1.427(7) . ?
C4 C5B 1.427(7) . ?
O1 C5 1.18(2) . ?
C5 O2 1.368(11) 6 ?
C5 C5 1.368(11) 6 ?
C5B C5B 1.368(11) 6 ?
C5B H5B 0.9500 . ?
C6 C7 1.3900 . ?
C6 C11 1.3900 . ?
C7 F1 1.336(9) . ?
C7 C8 1.3900 . ?
C8 F2 1.368(9) . ?
C8 C9 1.3900 . ?
C9 F3 1.363(7) . ?
C9 C10 1.3900 . ?
C10 F4 1.312(8) . ?
C10 C11 1.3900 . ?
C11 F5 1.305(10) . ?
C6B C7B 1.376(16) . ?
C6B C11B 1.397(17) . ?
C7B O1B 1.35(2) . ?
C7B C8B 1.390(16) . ?
C8B F2B 1.363(18) . ?
C8B C9B 1.379(16) . ?
C9B F3B 1.332(16) . ?
C9B C10B 1.419(16) . ?
C10B F4B 1.318(18) . ?
C10B C11B 1.392(16) . ?
C11B F5B 1.294(19) . ?
O1B H1B 0.8400 . ?
N1 C2 1.360(6) 2_656 ?
N1 H1A 0.8800 . ?
N2 C4 1.356(6) 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
C1 C1 C2 107.6(3) 2_656 . ?
C1 C1 H1 126.2 2_656 . ?
C2 C1 H1 126.2 . . ?
N1 C2 C3 126.7(4) . . ?
N1 C2 C1 107.0(4) . . ?
C3 C2 C1 126.3(4) . . ?
C2 C3 C4 124.7(4) . . ?
C2 C3 C6 116.3(4) . . ?
C4 C3 C6 118.9(4) . . ?
C2 C3 C6B 117.6(10) . . ?
C4 C3 C6B 111.7(11) . . ?
N2 C4 C3 126.5(4) . . ?
N2 C4 C5 111.2(4) . . ?
C3 C4 C5 122.2(5) . . ?
N2 C4 C5B 111.2(4) . . ?
C3 C4 C5B 122.2(5) . . ?
O1 C5 O2 116.2(10) . 6 ?
O1 C5 C5 116.2(10) . 6 ?
O1 C5 C4 136.9(10) . . ?
O2 C5 C4 106.1(3) 6 . ?
C5 C5 C4 106.1(3) 6 . ?
C5B C5B C4 106.1(3) 6 . ?
C5B C5B H5B 127.0 6 . ?
C4 C5B H5B 127.0 . . ?
C7 C6 C11 120.0 . . ?
C7 C6 C3 120.0(5) . . ?
C11 C6 C3 120.0(5) . . ?
F1 C7 C6 123.0(4) . . ?
F1 C7 C8 117.0(4) . . ?
C6 C7 C8 120.0 . . ?
F2 C8 C9 121.7(5) . . ?
F2 C8 C7 118.3(5) . . ?
C9 C8 C7 120.0 . . ?
F3 C9 C8 118.7(6) . . ?
F3 C9 C10 121.2(6) . . ?
C8 C9 C10 120.0 . . ?
F4 C10 C9 118.8(5) . . ?
F4 C10 C11 121.2(5) . . ?
C9 C10 C11 120.0 . . ?
F5 C11 C10 119.5(5) . . ?
F5 C11 C6 120.5(5) . . ?
C10 C11 C6 120.0 . . ?
C7B C6B C11B 118.2(16) . . ?
C7B C6B C3 107.1(13) . . ?
C11B C6B C3 133.7(15) . . ?
O1B C7B C6B 122.8(19) . . ?
O1B C7B C8B 113.7(19) . . ?
C6B C7B C8B 121.9(16) . . ?
F2B C8B C9B 120.0(15) . . ?
F2B C8B C7B 119.0(16) . . ?
C9B C8B C7B 119.5(15) . . ?
F3B C9B C8B 120.9(16) . . ?
F3B C9B C10B 119.7(16) . . ?
C8B C9B C10B 119.3(14) . . ?
F4B C10B C11B 122.3(16) . . ?
F4B C10B C9B 118.0(16) . . ?
C11B C10B C9B 119.7(15) . . ?
F5B C11B C10B 121.9(19) . . ?
F5B C11B C6B 116.8(18) . . ?
C10B C11B C6B 120.4(16) . . ?
C7B O1B H1B 106.9 . . ?
C2 N1 C2 110.6(5) . 2_656 ?
C2 N1 H1A 124.7 . . ?
C2 N1 H1A 124.7 2_656 . ?
C4 N2 C4 105.4(5) 6 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C1 C2 N1 -3.1(14) 2_656 . . . ?
C1 C1 C2 C3 177.6(9) 2_656 . . . ?
N1 C2 C3 C4 -4.5(14) . . . . ?
C1 C2 C3 C4 174.7(8) . . . . ?
N1 C2 C3 C6 176.8(6) . . . . ?
C1 C2 C3 C6 -4.0(14) . . . . ?
N1 C2 C3 C6B -155.0(10) . . . . ?
C1 C2 C3 C6B 24.2(16) . . . . ?
C2 C3 C4 N2 5.1(14) . . . . ?
C6 C3 C4 N2 -176.2(7) . . . . ?
C6B C3 C4 N2 157.1(10) . . . . ?
C2 C3 C4 C5 -179.9(8) . . . . ?
C6B C3 C4 C5 -27.9(13) . . . . ?
C2 C3 C4 C5B -179.9(8) . . . . ?
C6 C3 C4 C5B -1.3(12) . . . . ?
N2 C4 C5 O1 -169(3) . . . . ?
C3 C4 C5 O1 15(4) . . . . ?
N2 C4 C5 O2 -0.3(7) . . . 6 ?
C3 C4 C5 O2 -176.0(7) . . . 6 ?
N2 C4 C5 C5 -0.3(7) . . . 6 ?
C3 C4 C5 C5 -176.0(7) . . . 6 ?
N2 C4 C5B C5B -0.3(7) . . . 6 ?
C3 C4 C5B C5B -176.0(7) . . . 6 ?
C2 C3 C6 C7 -92.7(8) . . . . ?
C4 C3 C6 C7 88.5(8) . . . . ?
C2 C3 C6 C11 89.1(8) . . . . ?
C4 C3 C6 C11 -89.7(8) . . . . ?
C11 C6 C7 F1 -178.8(8) . . . . ?
C3 C6 C7 F1 3.0(8) . . . . ?
C11 C6 C7 C8 0.0 . . . . ?
C3 C6 C7 C8 -178.2(5) . . . . ?
F1 C7 C8 F2 -1.7(8) . . . . ?
C6 C7 C8 F2 179.4(8) . . . . ?
F1 C7 C8 C9 178.9(7) . . . . ?
C6 C7 C8 C9 0.0 . . . . ?
F2 C8 C9 F3 -1.1(9) . . . . ?
C7 C8 C9 F3 178.3(7) . . . . ?
F2 C8 C9 C10 -179.4(8) . . . . ?
C7 C8 C9 C10 0.0 . . . . ?
F3 C9 C10 F4 2.4(9) . . . . ?
C8 C9 C10 F4 -179.3(8) . . . . ?
F3 C9 C10 C11 -178.3(7) . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
F4 C10 C11 F5 0.0(10) . . . . ?
C9 C10 C11 F5 -179.3(8) . . . . ?
F4 C10 C11 C6 179.3(9) . . . . ?
C9 C10 C11 C6 0.0 . . . . ?
C7 C6 C11 F5 179.3(8) . . . . ?
C3 C6 C11 F5 -2.5(8) . . . . ?
C7 C6 C11 C10 0.0 . . . . ?
C3 C6 C11 C10 178.2(5) . . . . ?
C2 C3 C6B C7B -100(2) . . . . ?
C4 C3 C6B C7B 106(2) . . . . ?
C2 C3 C6B C11B 68(4) . . . . ?
C4 C3 C6B C11B -86(3) . . . . ?
C11B C6B C7B O1B 177(4) . . . . ?
C3 C6B C7B O1B -13(4) . . . . ?
C11B C6B C7B C8B 12(4) . . . . ?
C3 C6B C7B C8B -177(3) . . . . ?
O1B C7B C8B F2B 19(5) . . . . ?
C6B C7B C8B F2B -175(3) . . . . ?
O1B C7B C8B C9B -175(3) . . . . ?
C6B C7B C8B C9B -9(5) . . . . ?
F2B C8B C9B F3B -8(5) . . . . ?
C7B C8B C9B F3B -174(3) . . . . ?
F2B C8B C9B C10B 169(3) . . . . ?
C7B C8B C9B C10B 3(5) . . . . ?
F3B C9B C10B F4B -3(5) . . . . ?
C8B C9B C10B F4B -180(3) . . . . ?
F3B C9B C10B C11B 176(3) . . . . ?
C8B C9B C10B C11B -1(5) . . . . ?
F4B C10B C11B F5B -8(6) . . . . ?
C9B C10B C11B F5B 173(4) . . . . ?
F4B C10B C11B C6B -176(3) . . . . ?
C9B C10B C11B C6B 4(6) . . . . ?
C7B C6B C11B F5B -179(3) . . . . ?
C3 C6B C11B F5B 14(6) . . . . ?
C7B C6B C11B C10B -10(5) . . . . ?
C3 C6B C11B C10B -177(3) . . . . ?
C3 C2 N1 C2 -179.5(11) . . . 2_656 ?
C1 C2 N1 C2 1.1(5) . . . 2_656 ?
C3 C4 N2 C4 175.9(5) . . . 6 ?
C5 C4 N2 C4 0.5(11) . . . 6 ?
C5B C4 N2 C4 0.5(11) . . . 6 ?

_refine_diff_density_max         0.509
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.109



####################################################################### 
# 
# 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_YSU16mz010_0m
_database_code_depnum_ccdc_archive 'CCDC 1504765'
_audit_update_record             
;
2016-09-17 deposited with the CCDC.
2016-11-29 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         'C88 H16 F38 N8 O4, C6 H14'
_chemical_formula_sum            'C94 H30 F38 N8 O4'
_chemical_formula_weight         2057.26

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'
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

_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, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   13.7073(6)
_cell_length_b                   13.9417(6)
_cell_length_c                   41.647(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.1310(16)
_cell_angle_gamma                90
_cell_volume                     7958.9(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9889
_cell_measurement_theta_min      3.3429
_cell_measurement_theta_max      66.5675

_exptl_crystal_description       rod
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_F_000             4096
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.507
_shelx_estimated_absorpt_T_min   0.704
_shelx_estimated_absorpt_T_max   0.889
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6031
_exptl_absorpt_correction_T_max  0.7529
_exptl_absorpt_process_details   'Apex2 v2014.11 (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'I-mu-S microsource X-ray tube'
_diffrn_radiation_monochromator  'laterally graded multilayer (Goebel) mirror'
_diffrn_measurement_device_type  'Bruker AXS X8 Prospector CCD diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19690
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_theta_min         2.122
_diffrn_reflns_theta_max         67.038
_diffrn_reflns_theta_full        67.038
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 0.966
_reflns_number_total             6860
_reflns_number_gt                6190
_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       'Apex2 v2014.11 (Bruker, 2014)'
_computing_cell_refinement       'SAINT V8.34A (Bruker, 2014)'
_computing_data_reduction        'SAINT V8.34A (Bruker, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2014/7 (Sheldrick, 2014), 
SHELXLE Rev714 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0705P)²+35.7674P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6860
_refine_ls_number_parameters     650
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0581
_refine_ls_wR_factor_ref         0.1602
_refine_ls_wR_factor_gt          0.1565
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_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
C1 C 0.7697(2) -0.0563(2) 0.06214(7) 0.0191(6) Uani 1 1 d . . . . .
C2 C 0.7144(2) -0.0862(2) 0.03275(7) 0.0192(6) Uani 1 1 d . . . . .
C3 C 0.7070(2) 0.0069(2) 0.01293(7) 0.0196(6) Uani 1 1 d . . . . .
C4 C 0.7180(2) 0.0793(2) 0.03972(7) 0.0185(6) Uani 1 1 d . . . . .
C6 C 0.6674(2) 0.2348(2) 0.06205(7) 0.0199(6) Uani 1 1 d . . . . .
C7 C 0.6056(2) 0.3162(2) 0.06578(7) 0.0217(6) Uani 1 1 d . . . . .
H7 H 0.5569 0.3365 0.0510 0.026 Uiso 1 1 calc R U . . .
C8 C 0.6282(2) 0.3600(2) 0.09405(7) 0.0224(6) Uani 1 1 d . . . . .
H8 H 0.5978 0.4157 0.1025 0.027 Uiso 1 1 calc R U . . .
C9 C 0.7060(2) 0.3072(2) 0.10881(7) 0.0219(6) Uani 1 1 d . . . . .
C10 C 0.7606(2) 0.3319(2) 0.13576(7) 0.0228(6) Uani 1 1 d . . . . .
C11 C 0.8368(2) 0.2779(2) 0.14953(7) 0.0220(6) Uani 1 1 d . . . . .
C12 C 0.8965(2) 0.3120(2) 0.17590(8) 0.0261(7) Uani 1 1 d . . . . .
H12 H 0.8910 0.3719 0.1866 0.031 Uiso 1 1 calc R U . . .
C13 C 0.9612(2) 0.2423(2) 0.18220(7) 0.0250(7) Uani 1 1 d . . . . .
H13 H 1.0110 0.2436 0.1981 0.030 Uiso 1 1 calc R U . . .
C14 C 0.9405(2) 0.1644(2) 0.15999(7) 0.0221(6) Uani 1 1 d . . . . .
C15 C 0.9903(2) 0.0767(2) 0.16036(7) 0.0218(6) Uani 1 1 d . . . . .
C16 C 0.9700(2) -0.0021(2) 0.14068(7) 0.0221(6) Uani 1 1 d . . . . .
C17 C 1.0120(2) -0.0958(2) 0.14137(7) 0.0233(6) Uani 1 1 d . . . . .
H17 H 1.0658 -0.1156 0.1542 0.028 Uiso 1 1 calc R U . . .
C18 C 0.9610(2) -0.1518(2) 0.12032(7) 0.0226(6) Uani 1 1 d . . . . .
H18 H 0.9720 -0.2180 0.1163 0.027 Uiso 1 1 calc R U . . .
C19 C 0.8881(2) -0.0937(2) 0.10537(7) 0.0205(6) Uani 1 1 d . . . . .
C20 C 0.8232(2) -0.1201(2) 0.08084(7) 0.0197(6) Uani 1 1 d . . . . .
C21 C 0.6744(2) 0.1689(2) 0.03647(7) 0.0197(6) Uani 1 1 d . . . . .
C22 C 0.6248(2) 0.1848(2) 0.00532(7) 0.0202(6) Uani 1 1 d . . . . .
C23 C 0.5918(2) 0.1044(2) -0.01189(7) 0.0198(6) Uani 1 1 d . . . . .
C24 C 0.5371(2) 0.1142(2) -0.03967(7) 0.0228(6) Uani 1 1 d . . . . .
C25 C 0.5192(2) 0.2039(2) -0.05253(7) 0.0259(7) Uani 1 1 d . . . . .
C26 C 0.5577(2) 0.2838(2) -0.03756(8) 0.0252(7) Uani 1 1 d . . . . .
C27 C 0.6099(2) 0.2741(2) -0.00927(7) 0.0231(6) Uani 1 1 d . . . . .
C28 C 0.7415(2) 0.4289(2) 0.14997(7) 0.0229(6) Uani 1 1 d . . . . .
C29 C 0.8089(2) 0.5032(2) 0.14613(7) 0.0246(6) Uani 1 1 d . . . . .
C30 C 0.7942(2) 0.5927(2) 0.15949(8) 0.0282(7) Uani 1 1 d . . . . .
C31 C 0.7112(3) 0.6102(2) 0.17726(8) 0.0296(7) Uani 1 1 d . . . . .
C32 C 0.6423(2) 0.5385(2) 0.18120(8) 0.0280(7) Uani 1 1 d . . . . .
C33 C 0.6587(2) 0.4498(2) 0.16756(7) 0.0261(7) Uani 1 1 d . . . . .
C34 C 1.0712(2) 0.0657(2) 0.18428(7) 0.0212(6) Uani 1 1 d . . . . .
C35 C 1.0521(2) 0.0570(2) 0.21728(8) 0.0256(7) Uani 1 1 d . . . . .
C36 C 1.1267(2) 0.0563(2) 0.23959(7) 0.0285(7) Uani 1 1 d . . . . .
C37 C 1.2223(2) 0.0643(3) 0.22986(8) 0.0302(7) Uani 1 1 d . . . . .
C38 C 1.2433(2) 0.0718(2) 0.19749(8) 0.0283(7) Uani 1 1 d . . . . .
C39 C 1.1679(2) 0.0707(2) 0.17542(7) 0.0245(6) Uani 1 1 d . . . . .
C40 C 0.8145(2) -0.2238(2) 0.07268(7) 0.0209(6) Uani 1 1 d . . . . .
C41 C 0.7475(2) -0.2828(2) 0.08797(7) 0.0223(6) Uani 1 1 d . . . . .
C42 C 0.7273(2) -0.3740(2) 0.07727(8) 0.0292(7) Uani 1 1 d . . . . .
C43 C 0.7772(3) -0.4109(2) 0.05104(9) 0.0312(7) Uani 1 1 d . . . . .
C44 C 0.8460(2) -0.3549(2) 0.03593(8) 0.0279(7) Uani 1 1 d . . . . .
C45 C 0.8640(2) -0.2632(2) 0.04676(7) 0.0228(6) Uani 1 1 d . . . . .
C46 C 0.5612(4) 0.2092(4) 0.22797(11) 0.0539(11) Uani 1 1 d . . . . .
H46A H 0.5164 0.2056 0.2096 0.081 Uiso 1 1 calc R U . . .
H46B H 0.5559 0.2725 0.2380 0.081 Uiso 1 1 calc R U . . .
H46C H 0.5442 0.1596 0.2437 0.081 Uiso 1 1 calc R U . . .
C47 C 0.6684(3) 0.1932(3) 0.21613(10) 0.0426(9) Uani 1 1 d . . . . .
H47A H 0.6732 0.1290 0.2061 0.051 Uiso 1 1 calc R U . . .
H47B H 0.6837 0.2415 0.1995 0.051 Uiso 1 1 calc R U . . .
C48 C 0.7443(3) 0.2005(3) 0.24300(10) 0.0443(9) Uani 1 1 d . . . . .
H48A H 0.7258 0.1558 0.2604 0.053 Uiso 1 1 calc R U . . .
H48B H 0.8082 0.1793 0.2345 0.053 Uiso 1 1 calc R U . . .
O1 O 0.61440(15) 0.01225(14) -0.00249(5) 0.0205(4) Uani 1 1 d . . . . .
O2 O 0.67952(15) -0.16242(14) 0.02554(5) 0.0231(5) Uani 1 1 d . . . . .
F1 F 1.19092(14) 0.07744(15) 0.14414(4) 0.0325(4) Uani 1 1 d . . . . .
F2 F 1.33571(14) 0.08136(17) 0.18802(5) 0.0404(5) Uani 1 1 d . . . . .
F3 F 1.29437(15) 0.06460(18) 0.25128(5) 0.0431(5) Uani 1 1 d . . . . .
F4 F 1.10662(15) 0.04766(18) 0.27104(4) 0.0417(5) Uani 1 1 d . . . . .
F5 F 0.96043(14) 0.05136(15) 0.22761(4) 0.0346(5) Uani 1 1 d . . . . .
F6 F 0.88956(14) 0.48942(14) 0.12898(5) 0.0341(4) Uani 1 1 d . . . . .
F7 F 0.86035(16) 0.66244(14) 0.15571(5) 0.0380(5) Uani 1 1 d . . . . .
F8 F 0.69790(16) 0.69654(14) 0.19061(5) 0.0395(5) Uani 1 1 d . . . . .
F9 F 0.56291(15) 0.55473(15) 0.19876(5) 0.0362(5) Uani 1 1 d . . . . .
F10 F 0.58983(14) 0.38202(13) 0.17184(5) 0.0314(4) Uani 1 1 d . . . . .
F11 F 0.64805(13) 0.35447(12) 0.00322(4) 0.0276(4) Uani 1 1 d . . . . .
F12 F 0.50266(13) 0.03628(13) -0.05503(4) 0.0262(4) Uani 1 1 d . . . . .
F13 F 0.46785(14) 0.21281(15) -0.07951(4) 0.0332(4) Uani 1 1 d . . . . .
F14 F 0.54342(15) 0.37079(14) -0.05041(5) 0.0348(5) Uani 1 1 d . . . . .
F15 F 0.69799(13) -0.24999(13) 0.11350(4) 0.0278(4) Uani 1 1 d . . . . .
F16 F 0.65917(15) -0.42687(14) 0.09211(5) 0.0383(5) Uani 1 1 d . . . . .
F17 F 0.75871(18) -0.49913(14) 0.04082(6) 0.0458(6) Uani 1 1 d . . . . .
F18 F 0.89611(16) -0.38953(15) 0.01062(5) 0.0404(5) Uani 1 1 d . . . . .
F19 F 0.92905(13) -0.20867(13) 0.03124(4) 0.0264(4) Uani 1 1 d . . . . .
N1 N 0.72453(18) 0.23023(18) 0.08913(6) 0.0207(5) Uani 1 1 d . . . . .
H1 H 0.7670 0.1845 0.0933 0.025 Uiso 1 1 calc R U . . .
N2 N 0.86444(18) 0.18832(18) 0.14006(6) 0.0220(5) Uani 1 1 d . . . . .
N3 N 0.89693(18) -0.00394(17) 0.11825(6) 0.0202(5) Uani 1 1 d . . . . .
H3 H 0.8607 0.0457 0.1129 0.024 Uiso 1 1 calc R U . . .
N4 N 0.76166(18) 0.04072(17) 0.06594(6) 0.0192(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
C1 N4 1.367(4) . ?
C1 C20 1.389(4) . ?
C1 C2 1.498(4) . ?
C2 O2 1.203(4) . ?
C2 C3 1.542(4) . ?
C3 O1 1.424(3) . ?
C3 C4 1.511(4) . ?
C3 C3 1.598(6) 2_655 ?
C4 N4 1.355(4) . ?
C4 C21 1.392(4) . ?
C6 N1 1.373(4) . ?
C6 C21 1.410(4) . ?
C6 C7 1.425(4) . ?
C7 C8 1.361(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.433(4) . ?
C8 H8 0.9500 . ?
C9 N1 1.374(4) . ?
C9 C10 1.391(4) . ?
C10 C11 1.409(4) . ?
C10 C28 1.499(4) . ?
C11 N2 1.363(4) . ?
C11 C12 1.448(4) . ?
C12 C13 1.340(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.454(4) . ?
C13 H13 0.9500 . ?
C14 N2 1.372(4) . ?
C14 C15 1.401(4) . ?
C15 C16 1.398(4) . ?
C15 C34 1.497(4) . ?
C16 N3 1.368(4) . ?
C16 C17 1.428(4) . ?
C17 C18 1.365(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.427(4) . ?
C18 H18 0.9500 . ?
C19 N3 1.366(4) . ?
C19 C20 1.403(4) . ?
C20 C40 1.491(4) . ?
C21 C22 1.480(4) . ?
C22 C27 1.399(4) . ?
C22 C23 1.405(4) . ?
C23 O1 1.378(4) . ?
C23 C24 1.384(4) . ?
C24 F12 1.346(4) . ?
C24 C25 1.381(5) . ?
C25 F13 1.331(4) . ?
C25 C26 1.381(5) . ?
C26 F14 1.340(4) . ?
C26 C27 1.384(4) . ?
C27 F11 1.342(4) . ?
C28 C33 1.384(5) . ?
C28 C29 1.397(4) . ?
C29 F6 1.332(4) . ?
C29 C30 1.381(5) . ?
C30 F7 1.339(4) . ?
C30 C31 1.381(5) . ?
C31 F8 1.339(4) . ?
C31 C32 1.385(5) . ?
C32 F9 1.332(4) . ?
C32 C33 1.379(5) . ?
C33 F10 1.348(4) . ?
C34 C39 1.378(5) . ?
C34 C35 1.405(4) . ?
C35 F5 1.332(4) . ?
C35 C36 1.380(4) . ?
C36 F4 1.345(4) . ?
C36 C37 1.377(5) . ?
C37 F3 1.330(4) . ?
C37 C38 1.383(5) . ?
C38 F2 1.334(4) . ?
C38 C39 1.382(4) . ?
C39 F1 1.345(4) . ?
C40 C41 1.388(4) . ?
C40 C45 1.389(4) . ?
C41 F15 1.343(4) . ?
C41 C42 1.375(5) . ?
C42 F16 1.342(4) . ?
C42 C43 1.389(5) . ?
C43 F17 1.326(4) . ?
C43 C44 1.378(5) . ?
C44 F18 1.349(4) . ?
C44 C45 1.378(4) . ?
C45 F19 1.339(4) . ?
C46 C47 1.568(6) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.529(6) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C48 1.507(8) 7_655 ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
N1 H1 0.8800 . ?
N3 H3 0.8800 . ?

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
N4 C1 C20 127.7(3) . . ?
N4 C1 C2 109.2(2) . . ?
C20 C1 C2 123.0(3) . . ?
O2 C2 C1 130.5(3) . . ?
O2 C2 C3 125.8(3) . . ?
C1 C2 C3 103.6(2) . . ?
O1 C3 C4 112.7(2) . . ?
O1 C3 C2 110.0(2) . . ?
C4 C3 C2 99.2(2) . . ?
O1 C3 C3 110.7(3) . 2_655 ?
C4 C3 C3 115.2(2) . 2_655 ?
C2 C3 C3 108.28(19) . 2_655 ?
N4 C4 C21 128.6(3) . . ?
N4 C4 C3 111.9(2) . . ?
C21 C4 C3 119.0(3) . . ?
N1 C6 C21 123.4(3) . . ?
N1 C6 C7 106.6(3) . . ?
C21 C6 C7 130.0(3) . . ?
C8 C7 C6 108.5(3) . . ?
C8 C7 H7 125.7 . . ?
C6 C7 H7 125.7 . . ?
C7 C8 C9 108.0(3) . . ?
C7 C8 H8 126.0 . . ?
C9 C8 H8 126.0 . . ?
N1 C9 C10 125.1(3) . . ?
N1 C9 C8 106.5(3) . . ?
C10 C9 C8 128.1(3) . . ?
C9 C10 C11 126.4(3) . . ?
C9 C10 C28 116.6(3) . . ?
C11 C10 C28 116.8(3) . . ?
N2 C11 C10 125.3(3) . . ?
N2 C11 C12 111.3(3) . . ?
C10 C11 C12 123.4(3) . . ?
C13 C12 C11 106.4(3) . . ?
C13 C12 H12 126.8 . . ?
C11 C12 H12 126.8 . . ?
C12 C13 C14 106.8(3) . . ?
C12 C13 H13 126.6 . . ?
C14 C13 H13 126.6 . . ?
N2 C14 C15 126.0(3) . . ?
N2 C14 C13 110.5(3) . . ?
C15 C14 C13 123.4(3) . . ?
C16 C15 C14 125.7(3) . . ?
C16 C15 C34 117.1(3) . . ?
C14 C15 C34 117.2(3) . . ?
N3 C16 C15 124.0(3) . . ?
N3 C16 C17 106.9(3) . . ?
C15 C16 C17 128.8(3) . . ?
C18 C17 C16 107.7(3) . . ?
C18 C17 H17 126.1 . . ?
C16 C17 H17 126.1 . . ?
C17 C18 C19 108.2(3) . . ?
C17 C18 H18 125.9 . . ?
C19 C18 H18 125.9 . . ?
N3 C19 C20 125.6(3) . . ?
N3 C19 C18 106.7(3) . . ?
C20 C19 C18 127.6(3) . . ?
C1 C20 C19 125.0(3) . . ?
C1 C20 C40 116.8(3) . . ?
C19 C20 C40 118.1(3) . . ?
C4 C21 C6 122.8(3) . . ?
C4 C21 C22 114.6(3) . . ?
C6 C21 C22 122.2(3) . . ?
C27 C22 C23 116.2(3) . . ?
C27 C22 C21 125.5(3) . . ?
C23 C22 C21 118.3(3) . . ?
O1 C23 C24 116.8(3) . . ?
O1 C23 C22 121.8(3) . . ?
C24 C23 C22 121.4(3) . . ?
F12 C24 C25 119.0(3) . . ?
F12 C24 C23 120.4(3) . . ?
C25 C24 C23 120.6(3) . . ?
F13 C25 C26 120.4(3) . . ?
F13 C25 C24 120.3(3) . . ?
C26 C25 C24 119.2(3) . . ?
F14 C26 C25 119.7(3) . . ?
F14 C26 C27 120.2(3) . . ?
C25 C26 C27 120.1(3) . . ?
F11 C27 C26 116.7(3) . . ?
F11 C27 C22 121.2(3) . . ?
C26 C27 C22 122.1(3) . . ?
C33 C28 C29 116.6(3) . . ?
C33 C28 C10 122.9(3) . . ?
C29 C28 C10 120.5(3) . . ?
F6 C29 C30 117.9(3) . . ?
F6 C29 C28 120.3(3) . . ?
C30 C29 C28 121.8(3) . . ?
F7 C30 C29 120.7(3) . . ?
F7 C30 C31 119.6(3) . . ?
C29 C30 C31 119.7(3) . . ?
F8 C31 C30 119.6(3) . . ?
F8 C31 C32 120.5(3) . . ?
C30 C31 C32 119.9(3) . . ?
F9 C32 C33 120.9(3) . . ?
F9 C32 C31 120.0(3) . . ?
C33 C32 C31 119.1(3) . . ?
F10 C33 C32 117.3(3) . . ?
F10 C33 C28 119.9(3) . . ?
C32 C33 C28 122.8(3) . . ?
C39 C34 C35 116.6(3) . . ?
C39 C34 C15 121.9(3) . . ?
C35 C34 C15 121.3(3) . . ?
F5 C35 C36 118.7(3) . . ?
F5 C35 C34 120.0(3) . . ?
C36 C35 C34 121.3(3) . . ?
F4 C36 C37 119.4(3) . . ?
F4 C36 C35 120.2(3) . . ?
C37 C36 C35 120.4(3) . . ?
F3 C37 C36 120.6(3) . . ?
F3 C37 C38 119.9(3) . . ?
C36 C37 C38 119.6(3) . . ?
F2 C38 C39 120.9(3) . . ?
F2 C38 C37 119.7(3) . . ?
C39 C38 C37 119.4(3) . . ?
F1 C39 C34 119.4(3) . . ?
F1 C39 C38 117.8(3) . . ?
C34 C39 C38 122.7(3) . . ?
C41 C40 C45 116.6(3) . . ?
C41 C40 C20 121.5(3) . . ?
C45 C40 C20 121.4(3) . . ?
F15 C41 C42 118.0(3) . . ?
F15 C41 C40 119.9(3) . . ?
C42 C41 C40 122.1(3) . . ?
F16 C42 C41 119.9(3) . . ?
F16 C42 C43 120.2(3) . . ?
C41 C42 C43 119.9(3) . . ?
F17 C43 C44 120.6(3) . . ?
F17 C43 C42 120.2(3) . . ?
C44 C43 C42 119.2(3) . . ?
F18 C44 C45 119.8(3) . . ?
F18 C44 C43 120.3(3) . . ?
C45 C44 C43 119.9(3) . . ?
F19 C45 C44 119.2(3) . . ?
F19 C45 C40 118.6(3) . . ?
C44 C45 C40 122.3(3) . . ?
C47 C46 H46A 109.5 . . ?
C47 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C47 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 C46 113.4(3) . . ?
C48 C47 H47A 108.9 . . ?
C46 C47 H47A 108.9 . . ?
C48 C47 H47B 108.9 . . ?
C46 C47 H47B 108.9 . . ?
H47A C47 H47B 107.7 . . ?
C48 C48 C47 114.4(4) 7_655 . ?
C48 C48 H48A 108.7 7_655 . ?
C47 C48 H48A 108.7 . . ?
C48 C48 H48B 108.7 7_655 . ?
C47 C48 H48B 108.7 . . ?
H48A C48 H48B 107.6 . . ?
C23 O1 C3 112.1(2) . . ?
C6 N1 C9 110.4(2) . . ?
C6 N1 H1 124.8 . . ?
C9 N1 H1 124.8 . . ?
C11 N2 C14 105.0(2) . . ?
C19 N3 C16 110.4(2) . . ?
C19 N3 H3 124.8 . . ?
C16 N3 H3 124.8 . . ?
C4 N4 C1 109.6(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N4 C1 C2 O2 -156.3(3) . . . . ?
C20 C1 C2 O2 26.2(5) . . . . ?
N4 C1 C2 C3 21.4(3) . . . . ?
C20 C1 C2 C3 -156.0(3) . . . . ?
O2 C2 C3 O1 35.5(4) . . . . ?
C1 C2 C3 O1 -142.4(2) . . . . ?
O2 C2 C3 C4 153.9(3) . . . . ?
C1 C2 C3 C4 -24.0(3) . . . . ?
O2 C2 C3 C3 -85.6(4) . . . 2_655 ?
C1 C2 C3 C3 96.5(3) . . . 2_655 ?
O1 C3 C4 N4 137.6(2) . . . . ?
C2 C3 C4 N4 21.3(3) . . . . ?
C3 C3 C4 N4 -94.1(3) 2_655 . . . ?
O1 C3 C4 C21 -35.1(4) . . . . ?
C2 C3 C4 C21 -151.4(3) . . . . ?
C3 C3 C4 C21 93.3(3) 2_655 . . . ?
N1 C6 C7 C8 1.8(3) . . . . ?
C21 C6 C7 C8 -177.6(3) . . . . ?
C6 C7 C8 C9 0.4(3) . . . . ?
C7 C8 C9 N1 -2.5(3) . . . . ?
C7 C8 C9 C10 171.2(3) . . . . ?
N1 C9 C10 C11 -7.3(5) . . . . ?
C8 C9 C10 C11 -179.9(3) . . . . ?
N1 C9 C10 C28 167.7(3) . . . . ?
C8 C9 C10 C28 -4.9(5) . . . . ?
C9 C10 C11 N2 -5.5(5) . . . . ?
C28 C10 C11 N2 179.5(3) . . . . ?
C9 C10 C11 C12 174.2(3) . . . . ?
C28 C10 C11 C12 -0.8(4) . . . . ?
N2 C11 C12 C13 0.4(4) . . . . ?
C10 C11 C12 C13 -179.4(3) . . . . ?
C11 C12 C13 C14 -0.8(4) . . . . ?
C12 C13 C14 N2 1.0(4) . . . . ?
C12 C13 C14 C15 -176.7(3) . . . . ?
N2 C14 C15 C16 -0.8(5) . . . . ?
C13 C14 C15 C16 176.6(3) . . . . ?
N2 C14 C15 C34 -179.8(3) . . . . ?
C13 C14 C15 C34 -2.4(4) . . . . ?
C14 C15 C16 N3 -0.6(5) . . . . ?
C34 C15 C16 N3 178.4(3) . . . . ?
C14 C15 C16 C17 -174.5(3) . . . . ?
C34 C15 C16 C17 4.4(5) . . . . ?
N3 C16 C17 C18 -2.1(3) . . . . ?
C15 C16 C17 C18 172.6(3) . . . . ?
C16 C17 C18 C19 1.7(3) . . . . ?
C17 C18 C19 N3 -0.7(3) . . . . ?
C17 C18 C19 C20 175.9(3) . . . . ?
N4 C1 C20 C19 -7.5(5) . . . . ?
C2 C1 C20 C19 169.4(3) . . . . ?
N4 C1 C20 C40 176.2(3) . . . . ?
C2 C1 C20 C40 -6.8(4) . . . . ?
N3 C19 C20 C1 11.6(5) . . . . ?
C18 C19 C20 C1 -164.3(3) . . . . ?
N3 C19 C20 C40 -172.2(3) . . . . ?
C18 C19 C20 C40 11.9(5) . . . . ?
N4 C4 C21 C6 -1.7(5) . . . . ?
C3 C4 C21 C6 169.6(3) . . . . ?
N4 C4 C21 C22 -174.3(3) . . . . ?
C3 C4 C21 C22 -3.0(4) . . . . ?
N1 C6 C21 C4 18.9(4) . . . . ?
C7 C6 C21 C4 -161.8(3) . . . . ?
N1 C6 C21 C22 -169.1(3) . . . . ?
C7 C6 C21 C22 10.2(5) . . . . ?
C4 C21 C22 C27 -153.3(3) . . . . ?
C6 C21 C22 C27 34.1(4) . . . . ?
C4 C21 C22 C23 24.8(4) . . . . ?
C6 C21 C22 C23 -147.8(3) . . . . ?
C27 C22 C23 O1 170.5(3) . . . . ?
C21 C22 C23 O1 -7.8(4) . . . . ?
C27 C22 C23 C24 -7.7(4) . . . . ?
C21 C22 C23 C24 174.1(3) . . . . ?
O1 C23 C24 F12 4.6(4) . . . . ?
C22 C23 C24 F12 -177.1(3) . . . . ?
O1 C23 C24 C25 -173.7(3) . . . . ?
C22 C23 C24 C25 4.5(4) . . . . ?
F12 C24 C25 F13 0.7(4) . . . . ?
C23 C24 C25 F13 179.0(3) . . . . ?
F12 C24 C25 C26 -177.5(3) . . . . ?
C23 C24 C25 C26 0.9(5) . . . . ?
F13 C25 C26 F14 -0.3(5) . . . . ?
C24 C25 C26 F14 177.8(3) . . . . ?
F13 C25 C26 C27 179.1(3) . . . . ?
C24 C25 C26 C27 -2.8(5) . . . . ?
F14 C26 C27 F11 -3.0(4) . . . . ?
C25 C26 C27 F11 177.6(3) . . . . ?
F14 C26 C27 C22 178.7(3) . . . . ?
C25 C26 C27 C22 -0.7(5) . . . . ?
C23 C22 C27 F11 -172.4(3) . . . . ?
C21 C22 C27 F11 5.7(5) . . . . ?
C23 C22 C27 C26 5.8(4) . . . . ?
C21 C22 C27 C26 -176.1(3) . . . . ?
C9 C10 C28 C33 74.2(4) . . . . ?
C11 C10 C28 C33 -110.3(3) . . . . ?
C9 C10 C28 C29 -106.5(3) . . . . ?
C11 C10 C28 C29 69.0(4) . . . . ?
C33 C28 C29 F6 -178.7(3) . . . . ?
C10 C28 C29 F6 2.0(4) . . . . ?
C33 C28 C29 C30 0.7(4) . . . . ?
C10 C28 C29 C30 -178.7(3) . . . . ?
F6 C29 C30 F7 -1.3(4) . . . . ?
C28 C29 C30 F7 179.4(3) . . . . ?
F6 C29 C30 C31 179.5(3) . . . . ?
C28 C29 C30 C31 0.2(5) . . . . ?
F7 C30 C31 F8 -0.3(5) . . . . ?
C29 C30 C31 F8 178.9(3) . . . . ?
F7 C30 C31 C32 179.8(3) . . . . ?
C29 C30 C31 C32 -0.9(5) . . . . ?
F8 C31 C32 F9 -1.0(5) . . . . ?
C30 C31 C32 F9 178.9(3) . . . . ?
F8 C31 C32 C33 -179.0(3) . . . . ?
C30 C31 C32 C33 0.8(5) . . . . ?
F9 C32 C33 F10 2.2(4) . . . . ?
C31 C32 C33 F10 -179.8(3) . . . . ?
F9 C32 C33 C28 -178.0(3) . . . . ?
C31 C32 C33 C28 0.0(5) . . . . ?
C29 C28 C33 F10 179.0(3) . . . . ?
C10 C28 C33 F10 -1.7(4) . . . . ?
C29 C28 C33 C32 -0.8(5) . . . . ?
C10 C28 C33 C32 178.5(3) . . . . ?
C16 C15 C34 C39 77.2(4) . . . . ?
C14 C15 C34 C39 -103.7(4) . . . . ?
C16 C15 C34 C35 -107.8(3) . . . . ?
C14 C15 C34 C35 71.3(4) . . . . ?
C39 C34 C35 F5 -179.7(3) . . . . ?
C15 C34 C35 F5 5.0(5) . . . . ?
C39 C34 C35 C36 1.6(5) . . . . ?
C15 C34 C35 C36 -173.6(3) . . . . ?
F5 C35 C36 F4 1.5(5) . . . . ?
C34 C35 C36 F4 -179.8(3) . . . . ?
F5 C35 C36 C37 -178.5(3) . . . . ?
C34 C35 C36 C37 0.2(5) . . . . ?
F4 C36 C37 F3 -0.7(5) . . . . ?
C35 C36 C37 F3 179.3(3) . . . . ?
F4 C36 C37 C38 179.1(3) . . . . ?
C35 C36 C37 C38 -0.9(5) . . . . ?
F3 C37 C38 F2 -1.4(5) . . . . ?
C36 C37 C38 F2 178.8(3) . . . . ?
F3 C37 C38 C39 179.5(3) . . . . ?
C36 C37 C38 C39 -0.3(5) . . . . ?
C35 C34 C39 F1 178.9(3) . . . . ?
C15 C34 C39 F1 -5.8(5) . . . . ?
C35 C34 C39 C38 -2.9(5) . . . . ?
C15 C34 C39 C38 172.4(3) . . . . ?
F2 C38 C39 F1 1.4(5) . . . . ?
C37 C38 C39 F1 -179.5(3) . . . . ?
F2 C38 C39 C34 -176.8(3) . . . . ?
C37 C38 C39 C34 2.3(5) . . . . ?
C1 C20 C40 C41 -93.9(3) . . . . ?
C19 C20 C40 C41 89.6(4) . . . . ?
C1 C20 C40 C45 77.8(4) . . . . ?
C19 C20 C40 C45 -98.7(3) . . . . ?
C45 C40 C41 F15 179.1(2) . . . . ?
C20 C40 C41 F15 -8.8(4) . . . . ?
C45 C40 C41 C42 -3.0(4) . . . . ?
C20 C40 C41 C42 169.1(3) . . . . ?
F15 C41 C42 F16 0.6(4) . . . . ?
C40 C41 C42 F16 -177.4(3) . . . . ?
F15 C41 C42 C43 -179.7(3) . . . . ?
C40 C41 C42 C43 2.3(5) . . . . ?
F16 C42 C43 F17 -1.0(5) . . . . ?
C41 C42 C43 F17 179.3(3) . . . . ?
F16 C42 C43 C44 179.2(3) . . . . ?
C41 C42 C43 C44 -0.5(5) . . . . ?
F17 C43 C44 F18 -0.5(5) . . . . ?
C42 C43 C44 F18 179.3(3) . . . . ?
F17 C43 C44 C45 179.7(3) . . . . ?
C42 C43 C44 C45 -0.5(5) . . . . ?
F18 C44 C45 F19 2.1(4) . . . . ?
C43 C44 C45 F19 -178.1(3) . . . . ?
F18 C44 C45 C40 179.9(3) . . . . ?
C43 C44 C45 C40 -0.2(5) . . . . ?
C41 C40 C45 F19 179.8(2) . . . . ?
C20 C40 C45 F19 7.7(4) . . . . ?
C41 C40 C45 C44 1.9(4) . . . . ?
C20 C40 C45 C44 -170.2(3) . . . . ?
C46 C47 C48 C48 -67.5(6) . . . 7_655 ?
C24 C23 O1 C3 147.0(3) . . . . ?
C22 C23 O1 C3 -31.3(4) . . . . ?
C4 C3 O1 C23 51.2(3) . . . . ?
C2 C3 O1 C23 160.9(2) . . . . ?
C3 C3 O1 C23 -79.4(2) 2_655 . . . ?
C21 C6 N1 C9 176.0(3) . . . . ?
C7 C6 N1 C9 -3.4(3) . . . . ?
C10 C9 N1 C6 -170.2(3) . . . . ?
C8 C9 N1 C6 3.7(3) . . . . ?
C10 C11 N2 C14 180.0(3) . . . . ?
C12 C11 N2 C14 0.2(3) . . . . ?
C15 C14 N2 C11 176.9(3) . . . . ?
C13 C14 N2 C11 -0.7(3) . . . . ?
C20 C19 N3 C16 -177.4(3) . . . . ?
C18 C19 N3 C16 -0.7(3) . . . . ?
C15 C16 N3 C19 -173.3(3) . . . . ?
C17 C16 N3 C19 1.8(3) . . . . ?
C21 C4 N4 C1 162.8(3) . . . . ?
C3 C4 N4 C1 -9.0(3) . . . . ?
C20 C1 N4 C4 168.9(3) . . . . ?
C2 C1 N4 C4 -8.3(3) . . . . ?

_refine_diff_density_max         0.588
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.082

####################################################################### 
# 
# 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_Prosp15mz169_0m
_database_code_depnum_ccdc_archive 'CCDC 1504766'
_audit_update_record             
;
2016-09-17 deposited with the CCDC.
2016-11-29 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         
'C45 H11 F19 N4 O2 S, 0.651(C H2 Cl2), 0.135(C H4 S) '
_chemical_formula_sum            'C45.79 H12.84 Cl1.30 F19 N4 O2 S1.14'
_chemical_formula_weight         1094.42

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'
Cl Cl 0.3639 0.7018 '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                   15.8940(10)
_cell_length_b                   16.7789(10)
_cell_length_c                   18.4175(11)
_cell_angle_alpha                79.362(2)
_cell_angle_beta                 69.996(2)
_cell_angle_gamma                65.955(2)
_cell_volume                     4209.0(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9523
_cell_measurement_theta_min      2.8891
_cell_measurement_theta_max      66.9152

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_F_000             2171.4
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    2.723
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6574
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   'Apex2 v2014.11 (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'I-mu-S microsource X-ray tube'
_diffrn_radiation_monochromator  'laterally graded multilayer (Goebel) mirror'
_diffrn_measurement_device_type  'Bruker AXS X8 Prospector CCD diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            63719
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.557
_diffrn_reflns_theta_max         66.780
_diffrn_reflns_theta_full        66.780
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.977
_reflns_number_total             14572
_reflns_number_gt                12701
_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       'Apex2 v2014.11 (Bruker, 2014)'
_computing_cell_refinement       'SAINT V8.34A (Bruker, 2014)'
_computing_data_reduction        'SAINT V8.34A (Bruker, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2014/7 (Sheldrick, 2014), 
SHELXLE Rev714 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
Pockets of electron density between porphorinoid molecules are filled
with a mixture of disordered methylene dichloride and methyl sulfide. 
One of the sites was modeled as occupied by methylene chloride in 
three different orientations, ignoring possibly present methyl sulfide. 
The other site was refined as being occupied by each one partially 
occupied methylene chloride and methyl sulfide molecule. All methylene 
chloride molecules were restrained to have similar geometries, and Uij 
components of ADPs of disordered atoms were restrained to be similar 
if closer than 1.7 Angstrom. Subject to these conditions, the occupancies 
of the three methylene chloride moieties refined to 0.482(3), 0.212(3) 
and 0.212(3), and the occupancies of the methyl sulfide and methylene 
chloride moieties to 0.270(5) and 0.511(3). Additional disorder or 
other CH2CL2 to HSMe ratios are possible. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0413P)²+5.8592P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14572
_refine_ls_number_parameters     1415
_refine_ls_number_restraints     186
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0395
_refine_ls_wR_factor_ref         0.1018
_refine_ls_wR_factor_gt          0.0960
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.002
_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
C94 C 0.2604(5) 0.3939(4) 0.1130(4) 0.0505(15) Uani 0.511(3) 1 d D U P A 1
H94A H 0.3100 0.4183 0.0824 0.061 Uiso 0.511(3) 1 calc R U P A 1
H94B H 0.1989 0.4435 0.1318 0.061 Uiso 0.511(3) 1 calc R U P A 1
Cl1 Cl 0.24605(16) 0.33480(15) 0.05354(11) 0.0783(8) Uani 0.511(3) 1 d D U P A
1
Cl2 Cl 0.2932(3) 0.33396(16) 0.1892(2) 0.0732(9) Uani 0.511(3) 1 d D U P A 1
C98 C 0.2819(12) 0.3613(10) 0.1487(10) 0.057(3) Uani 0.270(5) 1 d . U P B 2
H98A H 0.2430 0.4240 0.1533 0.086 Uiso 0.270(5) 1 calc R U P B 2
H98B H 0.2590 0.3363 0.1189 0.086 Uiso 0.270(5) 1 calc R U P B 2
H98C H 0.3497 0.3530 0.1224 0.086 Uiso 0.270(5) 1 calc R U P B 2
S3 S 0.2725(5) 0.3158(5) 0.2294(5) 0.091(2) Uani 0.270(5) 1 d . U P B 2
H3 H 0.3091 0.3405 0.2634 0.136 Uiso 0.270(5) 1 calc R U P B 2
C95 C 0.0947(6) -0.0746(7) 0.5766(6) 0.082(2) Uani 0.482(3) 1 d D U P C 1
H95A H 0.1161 -0.0599 0.5204 0.099 Uiso 0.482(3) 1 calc R U P C 1
H95B H 0.1285 -0.1382 0.5848 0.099 Uiso 0.482(3) 1 calc R U P C 1
Cl3 Cl 0.1328(5) -0.0203(4) 0.6241(4) 0.0520(8) Uani 0.482(3) 1 d D U P C 1
Cl4 Cl -0.02214(14) -0.0540(2) 0.60214(12) 0.0725(8) Uani 0.482(3) 1 d D U P C
1
C96 C 0.0784(17) 0.0128(16) 0.5449(14) 0.114(4) Uani 0.212(3) 1 d D U P D 2
H96A H 0.0427 0.0761 0.5526 0.137 Uiso 0.212(3) 1 calc R U P D 2
H96B H 0.1325 0.0064 0.4965 0.137 Uiso 0.212(3) 1 calc R U P D 2
Cl5 Cl 0.1247(14) -0.0331(12) 0.6188(11) 0.084(5) Uani 0.212(3) 1 d D U P D 2
Cl6 Cl 0.0041(5) -0.0286(4) 0.5332(4) 0.100(2) Uani 0.212(3) 1 d D U P D 2
C97 C 0.114(3) -0.075(3) 0.594(3) 0.099(5) Uani 0.097(3) 1 d D U P E 3
H97A H 0.1277 -0.0447 0.5427 0.119 Uiso 0.097(3) 1 calc R U P E 3
H97B H 0.1740 -0.1094 0.6080 0.119 Uiso 0.097(3) 1 calc R U P E 3
Cl7 Cl 0.0275(9) -0.0066(8) 0.6641(7) 0.098(4) Uani 0.097(3) 1 d D U P E 3
Cl8 Cl 0.0491(14) -0.1351(14) 0.6011(11) 0.158(7) Uani 0.097(3) 1 d D U P E 3
C1 C -0.00863(14) 0.45454(13) 0.35864(12) 0.0165(4) Uani 1 1 d . . . . .
C2 C -0.09145(14) 0.42406(13) 0.38334(12) 0.0165(4) Uani 1 1 d . . . . .
C3 C -0.08477(15) 0.37510(14) 0.45962(12) 0.0178(4) Uani 1 1 d . . . . .
C4 C 0.01580(15) 0.36030(14) 0.45708(12) 0.0171(4) Uani 1 1 d . . . . .
C5 C 0.05681(15) 0.29551(14) 0.50817(12) 0.0182(4) Uani 1 1 d . . . . .
C6 C 0.15489(15) 0.26253(14) 0.50340(12) 0.0181(4) Uani 1 1 d . . . . .
C7 C 0.20888(16) 0.18550(14) 0.54104(13) 0.0216(5) Uani 1 1 d . . . . .
H7 H 0.1847 0.1440 0.5739 0.026 Uiso 1 1 calc R U . . .
C8 C 0.30048(15) 0.18231(14) 0.52141(13) 0.0205(4) Uani 1 1 d . . . . .
H8 H 0.3511 0.1390 0.5394 0.025 Uiso 1 1 calc R U . . .
C9 C 0.30781(15) 0.25503(14) 0.46919(12) 0.0179(4) Uani 1 1 d . . . . .
C10 C 0.38847(15) 0.27720(13) 0.43613(12) 0.0173(4) Uani 1 1 d . . . . .
C11 C 0.39643(14) 0.34526(13) 0.37978(12) 0.0167(4) Uani 1 1 d . . . . .
C12 C 0.48280(15) 0.36540(14) 0.34884(12) 0.0185(4) Uani 1 1 d . . . . .
H12 H 0.5413 0.3358 0.3620 0.022 Uiso 1 1 calc R U . . .
C13 C 0.46426(15) 0.43426(14) 0.29769(12) 0.0191(4) Uani 1 1 d . . . . .
H13 H 0.5072 0.4624 0.2675 0.023 Uiso 1 1 calc R U . . .
C14 C 0.36593(15) 0.45681(14) 0.29803(12) 0.0172(4) Uani 1 1 d . . . . .
C15 C 0.31772(15) 0.52860(14) 0.25528(12) 0.0173(4) Uani 1 1 d . . . . .
C16 C 0.22359(15) 0.55285(14) 0.25337(12) 0.0183(4) Uani 1 1 d . . . . .
C17 C 0.17241(16) 0.62393(14) 0.20991(13) 0.0214(5) Uani 1 1 d . . . . .
H17 H 0.1955 0.6666 0.1781 0.026 Uiso 1 1 calc R U . . .
C18 C 0.08426(16) 0.62012(15) 0.22192(13) 0.0221(5) Uani 1 1 d . . . . .
H18 H 0.0357 0.6592 0.1995 0.027 Uiso 1 1 calc R U . . .
C19 C 0.07831(15) 0.54734(14) 0.27394(12) 0.0188(4) Uani 1 1 d . . . . .
C20 C 0.00002(15) 0.51922(14) 0.30125(12) 0.0184(4) Uani 1 1 d . . . . .
C21 C -0.01016(15) 0.25540(14) 0.56306(13) 0.0210(5) Uani 1 1 d . . . . .
C22 C -0.08453(16) 0.25333(14) 0.53930(13) 0.0219(5) Uani 1 1 d . . . . .
C23 C -0.14781(16) 0.21451(16) 0.58533(15) 0.0277(5) Uani 1 1 d . . . . .
C24 C -0.14168(18) 0.17899(17) 0.65837(16) 0.0347(6) Uani 1 1 d . . . . .
C25 C -0.07363(18) 0.18534(17) 0.68478(14) 0.0324(6) Uani 1 1 d . . . . .
C26 C -0.00958(16) 0.22322(16) 0.63815(14) 0.0259(5) Uani 1 1 d . . . . .
C27 C 0.47189(14) 0.22800(14) 0.46783(12) 0.0175(4) Uani 1 1 d . . . . .
C28 C 0.53262(15) 0.14207(14) 0.45198(13) 0.0200(4) Uani 1 1 d . . . . .
C29 C 0.60571(16) 0.09699(14) 0.48560(13) 0.0226(5) Uani 1 1 d . . . . .
C30 C 0.62149(15) 0.13772(15) 0.53527(13) 0.0218(5) Uani 1 1 d . . . . .
C31 C 0.56363(16) 0.22369(15) 0.55125(13) 0.0222(5) Uani 1 1 d . . . . .
C32 C 0.48985(15) 0.26704(14) 0.51822(12) 0.0197(4) Uani 1 1 d . . . . .
C33 C 0.37145(14) 0.58565(14) 0.20852(12) 0.0179(4) Uani 1 1 d . . . . .
C34 C 0.38482(16) 0.64431(15) 0.24343(12) 0.0214(5) Uani 1 1 d . . . . .
C35 C 0.43695(17) 0.69546(15) 0.20204(14) 0.0256(5) Uani 1 1 d . . . . .
C36 C 0.47797(16) 0.68799(15) 0.12321(14) 0.0248(5) Uani 1 1 d . . . . .
C37 C 0.46509(15) 0.63126(15) 0.08651(13) 0.0230(5) Uani 1 1 d . . . . .
C38 C 0.41210(15) 0.58120(14) 0.12914(13) 0.0202(4) Uani 1 1 d . . . . .
C39 C -0.08109(15) 0.56877(14) 0.26666(12) 0.0189(4) Uani 1 1 d . . . . .
C40 C -0.16895(16) 0.62592(14) 0.30922(13) 0.0219(5) Uani 1 1 d . . . . .
C41 C -0.24236(16) 0.67553(15) 0.27696(15) 0.0271(5) Uani 1 1 d . . . . .
C42 C -0.22915(17) 0.66893(15) 0.20029(15) 0.0282(5) Uani 1 1 d . . . . .
C43 C -0.14345(18) 0.61199(16) 0.15641(14) 0.0273(5) Uani 1 1 d . . . . .
C44 C -0.07067(16) 0.56242(15) 0.18990(13) 0.0234(5) Uani 1 1 d . . . . .
C45 C -0.28159(15) 0.46415(15) 0.51518(13) 0.0241(5) Uani 1 1 d . . . . .
H45A H -0.2859 0.4975 0.4661 0.036 Uiso 1 1 calc R U . . .
H45B H -0.3375 0.4948 0.5574 0.036 Uiso 1 1 calc R U . . .
H45C H -0.2808 0.4060 0.5127 0.036 Uiso 1 1 calc R U . . .
C47 C 0.06743(15) 0.16286(14) 0.87538(12) 0.0176(4) Uani 1 1 d . . . . .
C48 C -0.02941(15) 0.18468(13) 0.93703(12) 0.0174(4) Uani 1 1 d . . . . .
C49 C -0.06204(14) 0.11643(13) 0.92539(12) 0.0153(4) Uani 1 1 d . . . . .
C50 C -0.16123(14) 0.13452(13) 0.94993(12) 0.0162(4) Uani 1 1 d . . . . .
C51 C -0.20535(14) 0.09296(13) 0.92315(11) 0.0160(4) Uani 1 1 d . . . . .
C52 C -0.30404(15) 0.12265(14) 0.92410(13) 0.0199(4) Uani 1 1 d . . . . .
H52 H -0.3549 0.1734 0.9477 0.024 Uiso 1 1 calc R U . . .
C53 C -0.31265(15) 0.06605(14) 0.88564(13) 0.0211(5) Uani 1 1 d . . . . .
H53 H -0.3702 0.0707 0.8770 0.025 Uiso 1 1 calc R U . . .
C54 C -0.21990(15) -0.00186(14) 0.86033(12) 0.0178(4) Uani 1 1 d . . . . .
C55 C -0.19601(15) -0.07632(14) 0.82325(12) 0.0192(4) Uani 1 1 d . . . . .
C56 C -0.10392(15) -0.14313(14) 0.80050(13) 0.0200(4) Uani 1 1 d . . . . .
C57 C -0.08611(16) -0.22761(15) 0.77612(14) 0.0254(5) Uani 1 1 d . . . . .
H57 H -0.1324 -0.2461 0.7704 0.030 Uiso 1 1 calc R U . . .
C58 C 0.00880(16) -0.27437(16) 0.76332(14) 0.0272(5) Uani 1 1 d . . . . .
H58 H 0.0425 -0.3328 0.7477 0.033 Uiso 1 1 calc R U . . .
C59 C 0.04956(15) -0.21806(15) 0.77795(13) 0.0219(5) Uani 1 1 d . . . . .
C60 C 0.14797(15) -0.24068(14) 0.76582(13) 0.0212(5) Uani 1 1 d . . . . .
C61 C 0.19133(15) -0.18703(14) 0.77490(13) 0.0196(4) Uani 1 1 d . . . . .
C62 C 0.29178(15) -0.20518(15) 0.75763(13) 0.0211(5) Uani 1 1 d . . . . .
H62 H 0.3429 -0.2587 0.7402 0.025 Uiso 1 1 calc R U . . .
C63 C 0.30163(15) -0.13280(14) 0.77031(12) 0.0198(4) Uani 1 1 d . . . . .
H63 H 0.3609 -0.1263 0.7620 0.024 Uiso 1 1 calc R U . . .
C64 C 0.20787(15) -0.06831(14) 0.79820(12) 0.0177(4) Uani 1 1 d . . . . .
C65 C 0.18406(14) 0.01586(14) 0.82104(12) 0.0169(4) Uani 1 1 d . . . . .
C66 C 0.09198(15) 0.07072(13) 0.85858(12) 0.0162(4) Uani 1 1 d . . . . .
C69 C -0.22060(15) 0.21443(13) 0.99418(12) 0.0174(4) Uani 1 1 d . . . . .
C70 C -0.18553(15) 0.28261(14) 0.97775(12) 0.0193(4) Uani 1 1 d . . . . .
C71 C -0.24007(16) 0.36229(14) 1.01093(13) 0.0231(5) Uani 1 1 d . . . . .
C72 C -0.32882(16) 0.37440(15) 1.06497(14) 0.0257(5) Uani 1 1 d . . . . .
C73 C -0.36258(15) 0.30699(16) 1.08620(13) 0.0246(5) Uani 1 1 d . . . . .
C74 C -0.30848(15) 0.22813(14) 1.05147(13) 0.0208(5) Uani 1 1 d . . . . .
C75 C -0.27625(15) -0.08928(14) 0.80795(14) 0.0225(5) Uani 1 1 d . . . . .
C76 C -0.34798(18) -0.10787(18) 0.86712(16) 0.0337(6) Uani 1 1 d . . . . .
C77 C -0.41992(19) -0.1234(2) 0.85322(19) 0.0433(7) Uani 1 1 d . . . . .
C78 C -0.42010(18) -0.12139(17) 0.7789(2) 0.0416(7) Uani 1 1 d . . . . .
C79 C -0.3511(2) -0.10227(18) 0.71861(18) 0.0406(7) Uani 1 1 d . . . . .
C80 C -0.28000(18) -0.08599(17) 0.73357(15) 0.0305(5) Uani 1 1 d . . . . .
C81 C 0.21666(15) -0.33111(15) 0.74069(15) 0.0256(5) Uani 1 1 d . . . . .
C82 C 0.22614(17) -0.40186(16) 0.79415(16) 0.0306(6) Uani 1 1 d . . . . .
C83 C 0.2949(2) -0.48488(17) 0.7748(2) 0.0413(7) Uani 1 1 d . . . . .
C84 C 0.35332(19) -0.49793(19) 0.7008(2) 0.0464(8) Uani 1 1 d . . . . .
C85 C 0.34600(17) -0.4301(2) 0.64558(18) 0.0433(8) Uani 1 1 d . . . . .
C86 C 0.27713(17) -0.34653(18) 0.66631(15) 0.0315(6) Uani 1 1 d . . . . .
C87 C 0.26757(14) 0.04325(13) 0.80499(12) 0.0169(4) Uani 1 1 d . . . . .
C88 C 0.29924(15) 0.05212(14) 0.86313(13) 0.0209(5) Uani 1 1 d . . . . .
C89 C 0.38017(16) 0.07267(15) 0.84744(14) 0.0249(5) Uani 1 1 d . . . . .
C90 C 0.43137(16) 0.08371(14) 0.77152(15) 0.0256(5) Uani 1 1 d . . . . .
C91 C 0.40155(16) 0.07536(14) 0.71255(13) 0.0237(5) Uani 1 1 d . . . . .
C92 C 0.32110(15) 0.05539(14) 0.72938(12) 0.0196(4) Uani 1 1 d . . . . .
C93 C 0.05047(18) 0.24364(16) 1.01888(14) 0.0293(5) Uani 1 1 d . . . . .
H93A H 0.1151 0.2241 0.9816 0.044 Uiso 1 1 calc R U . . .
H93B H 0.0552 0.2498 1.0691 0.044 Uiso 1 1 calc R U . . .
H93C H 0.0102 0.3001 1.0003 0.044 Uiso 1 1 calc R U . . .
N1 N 0.05549(12) 0.40858(11) 0.40005(10) 0.0170(4) Uani 1 1 d . . . . .
N2 N 0.21864(12) 0.30067(11) 0.45832(10) 0.0176(4) Uani 1 1 d . . . . .
H2N H 0.2045 0.3474 0.4271 0.021 Uiso 1 1 calc R U . . .
N3 N 0.32612(12) 0.40090(11) 0.34773(10) 0.0174(4) Uani 1 1 d . . . . .
N4 N 0.16313(12) 0.50875(11) 0.29207(10) 0.0177(4) Uani 1 1 d . . . . .
H4N H 0.1771 0.4625 0.3238 0.021 Uiso 1 1 calc R U . . .
N5 N 0.01020(12) 0.05182(11) 0.88253(10) 0.0156(4) Uani 1 1 d . . . . .
N6 N -0.15732(12) 0.01822(11) 0.88358(10) 0.0164(4) Uani 1 1 d . . . . .
H6N H -0.0952 -0.0128 0.8742 0.020 Uiso 1 1 calc R U . . .
N7 N -0.02048(12) -0.13835(12) 0.80182(10) 0.0193(4) Uani 1 1 d . . . . .
N8 N 0.14332(12) -0.10368(11) 0.80016(10) 0.0182(4) Uani 1 1 d . . . . .
H8N H 0.0802 -0.0769 0.8154 0.022 Uiso 1 1 calc R U . . .
O1 O -0.14952(10) 0.43484(10) 0.35007(9) 0.0212(3) Uani 1 1 d . . . . .
O2 O -0.09989(10) 0.29501(10) 0.47024(9) 0.0208(3) Uani 1 1 d . . . . .
O3 O 0.11060(11) 0.21125(10) 0.84534(9) 0.0248(3) Uani 1 1 d . . . . .
O4 O -0.09491(10) 0.27129(9) 0.92773(8) 0.0194(3) Uani 1 1 d . . . . .
F1 F -0.21723(10) 0.21340(10) 0.56039(9) 0.0353(3) Uani 1 1 d . . . . .
F2 F -0.20420(11) 0.14329(11) 0.70394(10) 0.0499(4) Uani 1 1 d . . . . .
F3 F -0.07043(11) 0.15528(11) 0.75710(9) 0.0461(4) Uani 1 1 d . . . . .
F4 F 0.05171(9) 0.23015(9) 0.67006(8) 0.0310(3) Uani 1 1 d . . . . .
F5 F 0.51909(10) 0.09996(9) 0.40415(8) 0.0307(3) Uani 1 1 d . . . . .
F6 F 0.66016(10) 0.01284(9) 0.47190(9) 0.0368(4) Uani 1 1 d . . . . .
F7 F 0.69090(10) 0.09343(9) 0.56891(8) 0.0319(3) Uani 1 1 d . . . . .
F8 F 0.57764(10) 0.26375(9) 0.59992(9) 0.0353(3) Uani 1 1 d . . . . .
F9 F 0.43379(10) 0.35007(8) 0.53616(8) 0.0301(3) Uani 1 1 d . . . . .
F10 F 0.34635(11) 0.65216(9) 0.31992(7) 0.0324(3) Uani 1 1 d . . . . .
F11 F 0.44769(12) 0.75186(10) 0.23712(9) 0.0417(4) Uani 1 1 d . . . . .
F12 F 0.52805(11) 0.73726(10) 0.08248(9) 0.0375(4) Uani 1 1 d . . . . .
F13 F 0.50501(10) 0.62410(10) 0.00990(8) 0.0359(3) Uani 1 1 d . . . . .
F14 F 0.40259(10) 0.52526(9) 0.09157(7) 0.0299(3) Uani 1 1 d . . . . .
F15 F -0.18417(10) 0.63367(9) 0.38414(8) 0.0306(3) Uani 1 1 d . . . . .
F16 F -0.32610(10) 0.73081(9) 0.31994(10) 0.0389(4) Uani 1 1 d . . . . .
F17 F -0.29886(11) 0.71853(9) 0.16795(10) 0.0415(4) Uani 1 1 d . . . . .
F18 F -0.13024(12) 0.60515(11) 0.08176(8) 0.0406(4) Uani 1 1 d . . . . .
F19 F 0.01208(10) 0.50773(10) 0.14560(8) 0.0342(3) Uani 1 1 d . . . . .
F20 F -0.20671(10) 0.42721(8) 0.99164(8) 0.0305(3) Uani 1 1 d . . . . .
F21 F -0.38109(10) 0.45101(9) 1.09909(9) 0.0345(3) Uani 1 1 d . . . . .
F22 F -0.44704(9) 0.31783(9) 1.14091(8) 0.0317(3) Uani 1 1 d . . . . .
F23 F -0.34263(9) 0.16349(9) 1.07610(7) 0.0246(3) Uani 1 1 d . . . . .
F24 F -0.34843(12) -0.11202(14) 0.94019(9) 0.0538(5) Uani 1 1 d . . . . .
F25 F -0.48788(13) -0.14194(16) 0.91185(14) 0.0757(7) Uani 1 1 d . . . . .
F26 F -0.48782(12) -0.13919(12) 0.76459(14) 0.0651(6) Uani 1 1 d . . . . .
F27 F -0.35200(16) -0.09909(14) 0.64554(12) 0.0698(6) Uani 1 1 d . . . . .
F28 F -0.21259(13) -0.06769(13) 0.67332(9) 0.0511(4) Uani 1 1 d . . . . .
F29 F 0.16980(11) -0.39143(10) 0.86701(9) 0.0390(4) Uani 1 1 d . . . . .
F30 F 0.30544(13) -0.55067(10) 0.82859(13) 0.0591(5) Uani 1 1 d . . . . .
F31 F 0.42075(12) -0.57736(12) 0.68150(14) 0.0722(7) Uani 1 1 d . . . . .
F32 F 0.40455(11) -0.44128(14) 0.57319(11) 0.0630(6) Uani 1 1 d . . . . .
F33 F 0.27228(11) -0.28109(11) 0.61252(9) 0.0414(4) Uani 1 1 d . . . . .
F34 F 0.25088(9) 0.04162(9) 0.93739(7) 0.0287(3) Uani 1 1 d . . . . .
F35 F 0.40981(11) 0.08002(11) 0.90447(9) 0.0408(4) Uani 1 1 d . . . . .
F36 F 0.51002(10) 0.10303(10) 0.75539(10) 0.0389(4) Uani 1 1 d . . . . .
F37 F 0.45145(10) 0.08663(9) 0.63853(8) 0.0333(3) Uani 1 1 d . . . . .
F38 F 0.29272(9) 0.04919(9) 0.67057(7) 0.0277(3) Uani 1 1 d . . . . .
S1 S -0.17196(4) 0.45340(3) 0.53258(3) 0.02024(12) Uani 1 1 d . . . . .
S2 S -0.00342(4) 0.16369(3) 1.02936(3) 0.01940(11) 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
C94 Cl2 1.675(7) . ?
C94 Cl1 1.729(7) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C98 S3 1.528(17) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
S3 H3 1.2000 . ?
C95 Cl4 1.652(9) . ?
C95 Cl3 1.752(9) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 Cl6 1.679(16) . ?
C96 Cl5 1.680(16) . ?
C96 Cl6 2.174(19) 2_556 ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
Cl6 Cl6 1.416(13) 2_556 ?
Cl6 C96 2.174(19) 2_556 ?
C97 Cl8 1.666(18) . ?
C97 Cl7 1.707(18) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C1 N1 1.374(3) . ?
C1 C20 1.383(3) . ?
C1 C2 1.501(3) . ?
C2 O1 1.212(3) . ?
C2 C3 1.505(3) . ?
C3 O2 1.427(2) . ?
C3 C4 1.499(3) . ?
C3 S1 1.829(2) . ?
C4 N1 1.344(3) . ?
C4 C5 1.399(3) . ?
C5 C6 1.402(3) . ?
C5 C21 1.485(3) . ?
C6 N2 1.372(3) . ?
C6 C7 1.435(3) . ?
C7 C8 1.355(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.426(3) . ?
C8 H8 0.9500 . ?
C9 N2 1.374(3) . ?
C9 C10 1.387(3) . ?
C10 C11 1.410(3) . ?
C10 C27 1.497(3) . ?
C11 N3 1.366(3) . ?
C11 C12 1.447(3) . ?
C12 C13 1.349(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.449(3) . ?
C13 H13 0.9500 . ?
C14 N3 1.374(3) . ?
C14 C15 1.403(3) . ?
C15 C16 1.393(3) . ?
C15 C33 1.499(3) . ?
C16 N4 1.377(3) . ?
C16 C17 1.424(3) . ?
C17 C18 1.368(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.421(3) . ?
C18 H18 0.9500 . ?
C19 N4 1.366(3) . ?
C19 C20 1.409(3) . ?
C20 C39 1.501(3) . ?
C21 C26 1.390(3) . ?
C21 C22 1.408(3) . ?
C22 C23 1.379(3) . ?
C22 O2 1.383(3) . ?
C23 F1 1.340(3) . ?
C23 C24 1.386(4) . ?
C24 F2 1.334(3) . ?
C24 C25 1.375(4) . ?
C25 F3 1.345(3) . ?
C25 C26 1.380(3) . ?
C26 F4 1.348(3) . ?
C27 C28 1.387(3) . ?
C27 C32 1.389(3) . ?
C28 F5 1.343(2) . ?
C28 C29 1.381(3) . ?
C29 F6 1.339(3) . ?
C29 C30 1.376(3) . ?
C30 F7 1.335(2) . ?
C30 C31 1.380(3) . ?
C31 F8 1.336(3) . ?
C31 C32 1.380(3) . ?
C32 F9 1.342(2) . ?
C33 C38 1.384(3) . ?
C33 C34 1.387(3) . ?
C34 F10 1.338(3) . ?
C34 C35 1.382(3) . ?
C35 F11 1.332(3) . ?
C35 C36 1.379(3) . ?
C36 F12 1.334(3) . ?
C36 C37 1.377(3) . ?
C37 F13 1.340(3) . ?
C37 C38 1.383(3) . ?
C38 F14 1.345(3) . ?
C39 C44 1.385(3) . ?
C39 C40 1.386(3) . ?
C40 F15 1.339(3) . ?
C40 C41 1.381(3) . ?
C41 F16 1.343(3) . ?
C41 C42 1.373(4) . ?
C42 F17 1.339(3) . ?
C42 C43 1.376(4) . ?
C43 F18 1.337(3) . ?
C43 C44 1.388(3) . ?
C44 F19 1.340(3) . ?
C45 S1 1.810(2) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C47 O3 1.210(3) . ?
C47 C66 1.497(3) . ?
C47 C48 1.514(3) . ?
C48 O4 1.422(2) . ?
C48 C49 1.509(3) . ?
C48 S2 1.824(2) . ?
C49 N5 1.341(3) . ?
C49 C50 1.398(3) . ?
C50 C51 1.408(3) . ?
C50 C69 1.483(3) . ?
C51 N6 1.365(3) . ?
C51 C52 1.434(3) . ?
C52 C53 1.358(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.430(3) . ?
C53 H53 0.9500 . ?
C54 N6 1.380(3) . ?
C54 C55 1.386(3) . ?
C55 C56 1.411(3) . ?
C55 C75 1.499(3) . ?
C56 N7 1.369(3) . ?
C56 C57 1.453(3) . ?
C57 C58 1.344(3) . ?
C57 H57 0.9500 . ?
C58 C59 1.448(3) . ?
C58 H58 0.9500 . ?
C59 N7 1.375(3) . ?
C59 C60 1.396(3) . ?
C60 C61 1.398(3) . ?
C60 C81 1.507(3) . ?
C61 N8 1.372(3) . ?
C61 C62 1.427(3) . ?
C62 C63 1.356(3) . ?
C62 H62 0.9500 . ?
C63 C64 1.422(3) . ?
C63 H63 0.9500 . ?
C64 N8 1.367(3) . ?
C64 C65 1.410(3) . ?
C65 C66 1.383(3) . ?
C65 C87 1.496(3) . ?
C66 N5 1.370(3) . ?
C69 C74 1.392(3) . ?
C69 C70 1.410(3) . ?
C70 O4 1.376(3) . ?
C70 C71 1.381(3) . ?
C71 F20 1.339(3) . ?
C71 C72 1.379(3) . ?
C72 F21 1.345(3) . ?
C72 C73 1.381(3) . ?
C73 F22 1.339(3) . ?
C73 C74 1.381(3) . ?
C74 F23 1.344(3) . ?
C75 C76 1.378(3) . ?
C75 C80 1.381(3) . ?
C76 F24 1.332(3) . ?
C76 C77 1.382(4) . ?
C77 F25 1.335(3) . ?
C77 C78 1.363(5) . ?
C78 F26 1.343(3) . ?
C78 C79 1.365(4) . ?
C79 F27 1.342(3) . ?
C79 C80 1.385(3) . ?
C80 F28 1.343(3) . ?
C81 C86 1.376(4) . ?
C81 C82 1.388(4) . ?
C82 F29 1.330(3) . ?
C82 C83 1.392(4) . ?
C83 F30 1.337(4) . ?
C83 C84 1.358(5) . ?
C84 F31 1.342(3) . ?
C84 C85 1.375(5) . ?
C85 F32 1.334(3) . ?
C85 C86 1.404(4) . ?
C86 F33 1.332(3) . ?
C87 C88 1.382(3) . ?
C87 C92 1.390(3) . ?
C88 F34 1.340(3) . ?
C88 C89 1.388(3) . ?
C89 F35 1.332(3) . ?
C89 C90 1.379(3) . ?
C90 F36 1.340(3) . ?
C90 C91 1.373(3) . ?
C91 F37 1.346(3) . ?
C91 C92 1.372(3) . ?
C92 F38 1.342(3) . ?
C93 S2 1.816(2) . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
N2 H2N 0.8800 . ?
N4 H4N 0.8800 . ?
N6 H6N 0.8800 . ?
N8 H8N 0.8800 . ?

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
Cl2 C94 Cl1 113.1(4) . . ?
Cl2 C94 H94A 109.0 . . ?
Cl1 C94 H94A 109.0 . . ?
Cl2 C94 H94B 109.0 . . ?
Cl1 C94 H94B 109.0 . . ?
H94A C94 H94B 107.8 . . ?
S3 C98 H98A 109.5 . . ?
S3 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
S3 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C98 S3 H3 109.5 . . ?
Cl4 C95 Cl3 117.3(6) . . ?
Cl4 C95 H95A 108.0 . . ?
Cl3 C95 H95A 108.0 . . ?
Cl4 C95 H95B 108.0 . . ?
Cl3 C95 H95B 108.0 . . ?
H95A C95 H95B 107.2 . . ?
Cl6 C96 Cl5 115.5(13) . . ?
Cl6 C96 Cl6 40.6(6) . 2_556 ?
Cl5 C96 Cl6 156.0(13) . 2_556 ?
Cl6 C96 H96A 108.4 . . ?
Cl5 C96 H96A 108.4 . . ?
Cl6 C96 H96A 86.5 2_556 . ?
Cl6 C96 H96B 108.4 . . ?
Cl5 C96 H96B 108.4 . . ?
Cl6 C96 H96B 83.6 2_556 . ?
H96A C96 H96B 107.5 . . ?
Cl6 Cl6 C96 88.8(9) 2_556 . ?
Cl6 Cl6 C96 50.6(6) 2_556 2_556 ?
C96 Cl6 C96 139.4(6) . 2_556 ?
Cl8 C97 Cl7 94.7(15) . . ?
Cl8 C97 H97A 112.8 . . ?
Cl7 C97 H97A 112.8 . . ?
Cl8 C97 H97B 112.8 . . ?
Cl7 C97 H97B 112.8 . . ?
H97A C97 H97B 110.3 . . ?
N1 C1 C20 126.28(19) . . ?
N1 C1 C2 110.43(17) . . ?
C20 C1 C2 123.28(18) . . ?
O1 C2 C1 128.95(19) . . ?
O1 C2 C3 127.73(19) . . ?
C1 C2 C3 103.31(17) . . ?
O2 C3 C4 111.87(17) . . ?
O2 C3 C2 114.46(17) . . ?
C4 C3 C2 102.06(16) . . ?
O2 C3 S1 113.20(14) . . ?
C4 C3 S1 109.69(14) . . ?
C2 C3 S1 104.77(14) . . ?
N1 C4 C5 129.73(19) . . ?
N1 C4 C3 112.67(18) . . ?
C5 C4 C3 117.38(18) . . ?
C4 C5 C6 124.17(19) . . ?
C4 C5 C21 114.00(18) . . ?
C6 C5 C21 121.40(19) . . ?
N2 C6 C5 124.07(19) . . ?
N2 C6 C7 106.72(18) . . ?
C5 C6 C7 129.2(2) . . ?
C8 C7 C6 108.00(19) . . ?
C8 C7 H7 126.0 . . ?
C6 C7 H7 126.0 . . ?
C7 C8 C9 108.34(19) . . ?
C7 C8 H8 125.8 . . ?
C9 C8 H8 125.8 . . ?
N2 C9 C10 125.89(19) . . ?
N2 C9 C8 106.94(18) . . ?
C10 C9 C8 127.16(19) . . ?
C9 C10 C11 126.15(19) . . ?
C9 C10 C27 116.31(18) . . ?
C11 C10 C27 117.38(18) . . ?
N3 C11 C10 126.05(19) . . ?
N3 C11 C12 110.99(18) . . ?
C10 C11 C12 122.96(19) . . ?
C13 C12 C11 106.76(18) . . ?
C13 C12 H12 126.6 . . ?
C11 C12 H12 126.6 . . ?
C12 C13 C14 106.32(18) . . ?
C12 C13 H13 126.8 . . ?
C14 C13 H13 126.8 . . ?
N3 C14 C15 125.27(18) . . ?
N3 C14 C13 110.94(18) . . ?
C15 C14 C13 123.74(19) . . ?
C16 C15 C14 125.98(19) . . ?
C16 C15 C33 116.78(18) . . ?
C14 C15 C33 117.23(18) . . ?
N4 C16 C15 125.31(19) . . ?
N4 C16 C17 106.66(18) . . ?
C15 C16 C17 127.98(19) . . ?
C18 C17 C16 108.16(19) . . ?
C18 C17 H17 125.9 . . ?
C16 C17 H17 125.9 . . ?
C17 C18 C19 107.81(19) . . ?
C17 C18 H18 126.1 . . ?
C19 C18 H18 126.1 . . ?
N4 C19 C20 126.12(19) . . ?
N4 C19 C18 107.35(18) . . ?
C20 C19 C18 126.5(2) . . ?
C1 C20 C19 125.25(19) . . ?
C1 C20 C39 119.47(18) . . ?
C19 C20 C39 115.18(18) . . ?
C26 C21 C22 116.2(2) . . ?
C26 C21 C5 125.9(2) . . ?
C22 C21 C5 117.86(19) . . ?
C23 C22 O2 117.5(2) . . ?
C23 C22 C21 121.8(2) . . ?
O2 C22 C21 120.56(19) . . ?
F1 C23 C22 120.0(2) . . ?
F1 C23 C24 119.8(2) . . ?
C22 C23 C24 120.1(2) . . ?
F2 C24 C25 120.5(2) . . ?
F2 C24 C23 120.4(2) . . ?
C25 C24 C23 119.0(2) . . ?
F3 C25 C24 119.5(2) . . ?
F3 C25 C26 119.8(2) . . ?
C24 C25 C26 120.6(2) . . ?
F4 C26 C25 116.5(2) . . ?
F4 C26 C21 121.5(2) . . ?
C25 C26 C21 122.0(2) . . ?
C28 C27 C32 116.32(19) . . ?
C28 C27 C10 123.48(19) . . ?
C32 C27 C10 120.16(19) . . ?
F5 C28 C29 118.39(19) . . ?
F5 C28 C27 119.58(19) . . ?
C29 C28 C27 122.0(2) . . ?
F6 C29 C30 119.35(19) . . ?
F6 C29 C28 120.5(2) . . ?
C30 C29 C28 120.1(2) . . ?
F7 C30 C29 120.0(2) . . ?
F7 C30 C31 120.6(2) . . ?
C29 C30 C31 119.5(2) . . ?
F8 C31 C30 120.05(19) . . ?
F8 C31 C32 120.4(2) . . ?
C30 C31 C32 119.5(2) . . ?
F9 C32 C31 117.95(19) . . ?
F9 C32 C27 119.47(19) . . ?
C31 C32 C27 122.6(2) . . ?
C38 C33 C34 116.68(19) . . ?
C38 C33 C15 122.08(19) . . ?
C34 C33 C15 121.22(19) . . ?
F10 C34 C35 118.2(2) . . ?
F10 C34 C33 119.41(19) . . ?
C35 C34 C33 122.4(2) . . ?
F11 C35 C36 119.8(2) . . ?
F11 C35 C34 121.0(2) . . ?
C36 C35 C34 119.3(2) . . ?
F12 C36 C37 120.2(2) . . ?
F12 C36 C35 119.9(2) . . ?
C37 C36 C35 119.9(2) . . ?
F13 C37 C36 119.8(2) . . ?
F13 C37 C38 120.4(2) . . ?
C36 C37 C38 119.7(2) . . ?
F14 C38 C37 118.11(19) . . ?
F14 C38 C33 119.86(19) . . ?
C37 C38 C33 122.0(2) . . ?
C44 C39 C40 116.7(2) . . ?
C44 C39 C20 121.7(2) . . ?
C40 C39 C20 121.5(2) . . ?
F15 C40 C41 118.3(2) . . ?
F15 C40 C39 119.53(19) . . ?
C41 C40 C39 122.1(2) . . ?
F16 C41 C42 119.9(2) . . ?
F16 C41 C40 120.3(2) . . ?
C42 C41 C40 119.8(2) . . ?
F17 C42 C41 120.2(2) . . ?
F17 C42 C43 120.0(2) . . ?
C41 C42 C43 119.8(2) . . ?
F18 C43 C42 120.1(2) . . ?
F18 C43 C44 120.3(2) . . ?
C42 C43 C44 119.6(2) . . ?
F19 C44 C39 119.83(19) . . ?
F19 C44 C43 118.2(2) . . ?
C39 C44 C43 122.0(2) . . ?
S1 C45 H45A 109.5 . . ?
S1 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
S1 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O3 C47 C66 129.6(2) . . ?
O3 C47 C48 127.03(19) . . ?
C66 C47 C48 103.29(16) . . ?
O4 C48 C49 112.56(17) . . ?
O4 C48 C47 113.32(17) . . ?
C49 C48 C47 100.93(16) . . ?
O4 C48 S2 112.72(14) . . ?
C49 C48 S2 110.66(14) . . ?
C47 C48 S2 105.86(14) . . ?
N5 C49 C50 129.36(19) . . ?
N5 C49 C48 112.50(17) . . ?
C50 C49 C48 117.44(18) . . ?
C49 C50 C51 124.09(19) . . ?
C49 C50 C69 114.43(18) . . ?
C51 C50 C69 120.30(18) . . ?
N6 C51 C50 124.69(18) . . ?
N6 C51 C52 106.44(18) . . ?
C50 C51 C52 128.60(19) . . ?
C53 C52 C51 108.55(19) . . ?
C53 C52 H52 125.7 . . ?
C51 C52 H52 125.7 . . ?
C52 C53 C54 107.97(19) . . ?
C52 C53 H53 126.0 . . ?
C54 C53 H53 126.0 . . ?
N6 C54 C55 125.38(19) . . ?
N6 C54 C53 106.53(18) . . ?
C55 C54 C53 128.02(19) . . ?
C54 C55 C56 126.57(19) . . ?
C54 C55 C75 117.16(18) . . ?
C56 C55 C75 116.23(19) . . ?
N7 C56 C55 124.48(19) . . ?
N7 C56 C57 111.22(18) . . ?
C55 C56 C57 124.24(19) . . ?
C58 C57 C56 106.51(19) . . ?
C58 C57 H57 126.7 . . ?
C56 C57 H57 126.7 . . ?
C57 C58 C59 106.5(2) . . ?
C57 C58 H58 126.8 . . ?
C59 C58 H58 126.8 . . ?
N7 C59 C60 124.54(19) . . ?
N7 C59 C58 111.31(18) . . ?
C60 C59 C58 124.1(2) . . ?
C59 C60 C61 126.3(2) . . ?
C59 C60 C81 118.84(19) . . ?
C61 C60 C81 114.90(18) . . ?
N8 C61 C60 125.38(19) . . ?
N8 C61 C62 106.59(18) . . ?
C60 C61 C62 128.0(2) . . ?
C63 C62 C61 108.15(19) . . ?
C63 C62 H62 125.9 . . ?
C61 C62 H62 125.9 . . ?
C62 C63 C64 108.22(18) . . ?
C62 C63 H63 125.9 . . ?
C64 C63 H63 125.9 . . ?
N8 C64 C65 125.60(19) . . ?
N8 C64 C63 106.90(18) . . ?
C65 C64 C63 127.49(19) . . ?
C66 C65 C64 124.77(19) . . ?
C66 C65 C87 119.84(18) . . ?
C64 C65 C87 115.34(18) . . ?
N5 C66 C65 126.36(19) . . ?
N5 C66 C47 110.07(17) . . ?
C65 C66 C47 123.50(18) . . ?
C74 C69 C70 116.58(19) . . ?
C74 C69 C50 125.58(19) . . ?
C70 C69 C50 117.84(18) . . ?
O4 C70 C71 117.87(19) . . ?
O4 C70 C69 120.47(19) . . ?
C71 C70 C69 121.7(2) . . ?
F20 C71 C72 120.0(2) . . ?
F20 C71 C70 120.4(2) . . ?
C72 C71 C70 119.6(2) . . ?
F21 C72 C71 119.9(2) . . ?
F21 C72 C73 119.9(2) . . ?
C71 C72 C73 120.2(2) . . ?
F22 C73 C74 120.2(2) . . ?
F22 C73 C72 120.0(2) . . ?
C74 C73 C72 119.8(2) . . ?
F23 C74 C73 117.60(19) . . ?
F23 C74 C69 120.49(19) . . ?
C73 C74 C69 121.9(2) . . ?
C76 C75 C80 116.8(2) . . ?
C76 C75 C55 121.7(2) . . ?
C80 C75 C55 121.5(2) . . ?
F24 C76 C75 119.7(2) . . ?
F24 C76 C77 118.3(2) . . ?
C75 C76 C77 122.0(3) . . ?
F25 C77 C78 120.0(2) . . ?
F25 C77 C76 120.4(3) . . ?
C78 C77 C76 119.6(3) . . ?
F26 C78 C77 120.1(3) . . ?
F26 C78 C79 119.5(3) . . ?
C77 C78 C79 120.4(2) . . ?
F27 C79 C78 120.4(2) . . ?
F27 C79 C80 120.3(3) . . ?
C78 C79 C80 119.3(3) . . ?
F28 C80 C75 119.8(2) . . ?
F28 C80 C79 118.3(2) . . ?
C75 C80 C79 121.9(2) . . ?
C86 C81 C82 117.1(2) . . ?
C86 C81 C60 122.3(2) . . ?
C82 C81 C60 120.4(2) . . ?
F29 C82 C81 120.2(2) . . ?
F29 C82 C83 117.7(3) . . ?
C81 C82 C83 122.1(3) . . ?
F30 C83 C84 120.1(3) . . ?
F30 C83 C82 120.6(3) . . ?
C84 C83 C82 119.3(3) . . ?
F31 C84 C83 119.9(3) . . ?
F31 C84 C85 119.3(3) . . ?
C83 C84 C85 120.8(2) . . ?
F32 C85 C84 121.5(3) . . ?
F32 C85 C86 119.2(3) . . ?
C84 C85 C86 119.3(3) . . ?
F33 C86 C81 120.0(2) . . ?
F33 C86 C85 118.5(2) . . ?
C81 C86 C85 121.4(3) . . ?
C88 C87 C92 116.77(19) . . ?
C88 C87 C65 122.56(19) . . ?
C92 C87 C65 120.54(19) . . ?
F34 C88 C87 119.98(19) . . ?
F34 C88 C89 117.9(2) . . ?
C87 C88 C89 122.1(2) . . ?
F35 C89 C90 119.9(2) . . ?
F35 C89 C88 121.0(2) . . ?
C90 C89 C88 119.1(2) . . ?
F36 C90 C91 120.1(2) . . ?
F36 C90 C89 119.9(2) . . ?
C91 C90 C89 120.1(2) . . ?
F37 C91 C92 120.3(2) . . ?
F37 C91 C90 119.9(2) . . ?
C92 C91 C90 119.8(2) . . ?
F38 C92 C91 118.50(19) . . ?
F38 C92 C87 119.40(19) . . ?
C91 C92 C87 122.1(2) . . ?
S2 C93 H93A 109.5 . . ?
S2 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
S2 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C4 N1 C1 108.39(17) . . ?
C6 N2 C9 109.88(17) . . ?
C6 N2 H2N 125.1 . . ?
C9 N2 H2N 125.1 . . ?
C11 N3 C14 104.97(17) . . ?
C19 N4 C16 110.01(17) . . ?
C19 N4 H4N 125.0 . . ?
C16 N4 H4N 125.0 . . ?
C49 N5 C66 108.69(17) . . ?
C51 N6 C54 110.49(17) . . ?
C51 N6 H6N 124.8 . . ?
C54 N6 H6N 124.8 . . ?
C56 N7 C59 104.44(17) . . ?
C64 N8 C61 110.11(17) . . ?
C64 N8 H8N 124.9 . . ?
C61 N8 H8N 124.9 . . ?
C22 O2 C3 108.81(16) . . ?
C70 O4 C48 110.39(16) . . ?
C45 S1 C3 98.76(10) . . ?
C93 S2 C48 99.74(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl5 C96 Cl6 Cl6 -177.3(18) . . . 2_556 ?
Cl5 C96 Cl6 C96 -177.3(18) . . . 2_556 ?
Cl6 C96 Cl6 C96 0.000(1) 2_556 . . 2_556 ?
N1 C1 C2 O1 -162.5(2) . . . . ?
C20 C1 C2 O1 16.7(3) . . . . ?
N1 C1 C2 C3 16.7(2) . . . . ?
C20 C1 C2 C3 -164.1(2) . . . . ?
O1 C2 C3 O2 41.5(3) . . . . ?
C1 C2 C3 O2 -137.66(17) . . . . ?
O1 C2 C3 C4 162.6(2) . . . . ?
C1 C2 C3 C4 -16.6(2) . . . . ?
O1 C2 C3 S1 -83.0(2) . . . . ?
C1 C2 C3 S1 97.76(15) . . . . ?
O2 C3 C4 N1 135.78(18) . . . . ?
C2 C3 C4 N1 13.0(2) . . . . ?
S1 C3 C4 N1 -97.74(18) . . . . ?
O2 C3 C4 C5 -39.3(3) . . . . ?
C2 C3 C4 C5 -162.09(18) . . . . ?
S1 C3 C4 C5 87.2(2) . . . . ?
N1 C4 C5 C6 -6.5(4) . . . . ?
C3 C4 C5 C6 167.5(2) . . . . ?
N1 C4 C5 C21 -179.1(2) . . . . ?
C3 C4 C5 C21 -5.0(3) . . . . ?
C4 C5 C6 N2 13.2(3) . . . . ?
C21 C5 C6 N2 -174.8(2) . . . . ?
C4 C5 C6 C7 -165.8(2) . . . . ?
C21 C5 C6 C7 6.2(4) . . . . ?
N2 C6 C7 C8 3.4(2) . . . . ?
C5 C6 C7 C8 -177.4(2) . . . . ?
C6 C7 C8 C9 -1.9(3) . . . . ?
C7 C8 C9 N2 -0.3(2) . . . . ?
C7 C8 C9 C10 178.7(2) . . . . ?
N2 C9 C10 C11 -6.7(4) . . . . ?
C8 C9 C10 C11 174.4(2) . . . . ?
N2 C9 C10 C27 168.63(19) . . . . ?
C8 C9 C10 C27 -10.2(3) . . . . ?
C9 C10 C11 N3 -0.3(3) . . . . ?
C27 C10 C11 N3 -175.58(19) . . . . ?
C9 C10 C11 C12 179.0(2) . . . . ?
C27 C10 C11 C12 3.7(3) . . . . ?
N3 C11 C12 C13 0.2(2) . . . . ?
C10 C11 C12 C13 -179.16(19) . . . . ?
C11 C12 C13 C14 0.6(2) . . . . ?
C12 C13 C14 N3 -1.3(2) . . . . ?
C12 C13 C14 C15 176.3(2) . . . . ?
N3 C14 C15 C16 -3.0(3) . . . . ?
C13 C14 C15 C16 179.7(2) . . . . ?
N3 C14 C15 C33 175.69(19) . . . . ?
C13 C14 C15 C33 -1.6(3) . . . . ?
C14 C15 C16 N4 -1.6(4) . . . . ?
C33 C15 C16 N4 179.73(19) . . . . ?
C14 C15 C16 C17 -178.7(2) . . . . ?
C33 C15 C16 C17 2.6(3) . . . . ?
N4 C16 C17 C18 -1.2(3) . . . . ?
C15 C16 C17 C18 176.3(2) . . . . ?
C16 C17 C18 C19 0.8(3) . . . . ?
C17 C18 C19 N4 -0.1(3) . . . . ?
C17 C18 C19 C20 -179.4(2) . . . . ?
N1 C1 C20 C19 1.9(4) . . . . ?
C2 C1 C20 C19 -177.2(2) . . . . ?
N1 C1 C20 C39 -174.43(19) . . . . ?
C2 C1 C20 C39 6.5(3) . . . . ?
N4 C19 C20 C1 8.8(4) . . . . ?
C18 C19 C20 C1 -172.0(2) . . . . ?
N4 C19 C20 C39 -174.7(2) . . . . ?
C18 C19 C20 C39 4.4(3) . . . . ?
C4 C5 C21 C26 -148.2(2) . . . . ?
C6 C5 C21 C26 39.0(3) . . . . ?
C4 C5 C21 C22 28.3(3) . . . . ?
C6 C5 C21 C22 -144.5(2) . . . . ?
C26 C21 C22 C23 -5.6(3) . . . . ?
C5 C21 C22 C23 177.6(2) . . . . ?
C26 C21 C22 O2 170.6(2) . . . . ?
C5 C21 C22 O2 -6.2(3) . . . . ?
O2 C22 C23 F1 4.1(3) . . . . ?
C21 C22 C23 F1 -179.6(2) . . . . ?
O2 C22 C23 C24 -173.9(2) . . . . ?
C21 C22 C23 C24 2.4(4) . . . . ?
F1 C23 C24 F2 0.3(4) . . . . ?
C22 C23 C24 F2 178.3(2) . . . . ?
F1 C23 C24 C25 -176.2(2) . . . . ?
C22 C23 C24 C25 1.8(4) . . . . ?
F2 C24 C25 F3 0.0(4) . . . . ?
C23 C24 C25 F3 176.5(2) . . . . ?
F2 C24 C25 C26 -179.2(2) . . . . ?
C23 C24 C25 C26 -2.7(4) . . . . ?
F3 C25 C26 F4 -2.0(3) . . . . ?
C24 C25 C26 F4 177.1(2) . . . . ?
F3 C25 C26 C21 -179.9(2) . . . . ?
C24 C25 C26 C21 -0.7(4) . . . . ?
C22 C21 C26 F4 -173.0(2) . . . . ?
C5 C21 C26 F4 3.6(4) . . . . ?
C22 C21 C26 C25 4.7(3) . . . . ?
C5 C21 C26 C25 -178.7(2) . . . . ?
C9 C10 C27 C28 74.4(3) . . . . ?
C11 C10 C27 C28 -109.8(2) . . . . ?
C9 C10 C27 C32 -103.1(2) . . . . ?
C11 C10 C27 C32 72.6(3) . . . . ?
C32 C27 C28 F5 179.54(19) . . . . ?
C10 C27 C28 F5 1.9(3) . . . . ?
C32 C27 C28 C29 1.3(3) . . . . ?
C10 C27 C28 C29 -176.3(2) . . . . ?
F5 C28 C29 F6 -1.4(3) . . . . ?
C27 C28 C29 F6 176.8(2) . . . . ?
F5 C28 C29 C30 -179.6(2) . . . . ?
C27 C28 C29 C30 -1.4(3) . . . . ?
F6 C29 C30 F7 0.4(3) . . . . ?
C28 C29 C30 F7 178.6(2) . . . . ?
F6 C29 C30 C31 -178.1(2) . . . . ?
C28 C29 C30 C31 0.1(3) . . . . ?
F7 C30 C31 F8 0.9(3) . . . . ?
C29 C30 C31 F8 179.4(2) . . . . ?
F7 C30 C31 C32 -177.4(2) . . . . ?
C29 C30 C31 C32 1.1(3) . . . . ?
F8 C31 C32 F9 0.4(3) . . . . ?
C30 C31 C32 F9 178.7(2) . . . . ?
F8 C31 C32 C27 -179.5(2) . . . . ?
C30 C31 C32 C27 -1.1(3) . . . . ?
C28 C27 C32 F9 -179.93(19) . . . . ?
C10 C27 C32 F9 -2.2(3) . . . . ?
C28 C27 C32 C31 0.0(3) . . . . ?
C10 C27 C32 C31 177.7(2) . . . . ?
C16 C15 C33 C38 -78.2(3) . . . . ?
C14 C15 C33 C38 103.0(2) . . . . ?
C16 C15 C33 C34 103.4(2) . . . . ?
C14 C15 C33 C34 -75.4(3) . . . . ?
C38 C33 C34 F10 179.31(19) . . . . ?
C15 C33 C34 F10 -2.2(3) . . . . ?
C38 C33 C34 C35 -0.8(3) . . . . ?
C15 C33 C34 C35 177.7(2) . . . . ?
F10 C34 C35 F11 -0.8(3) . . . . ?
C33 C34 C35 F11 179.3(2) . . . . ?
F10 C34 C35 C36 179.5(2) . . . . ?
C33 C34 C35 C36 -0.4(4) . . . . ?
F11 C35 C36 F12 -0.1(3) . . . . ?
C34 C35 C36 F12 179.7(2) . . . . ?
F11 C35 C36 C37 -178.5(2) . . . . ?
C34 C35 C36 C37 1.3(3) . . . . ?
F12 C36 C37 F13 1.6(3) . . . . ?
C35 C36 C37 F13 180.0(2) . . . . ?
F12 C36 C37 C38 -179.3(2) . . . . ?
C35 C36 C37 C38 -0.9(3) . . . . ?
F13 C37 C38 F14 0.4(3) . . . . ?
C36 C37 C38 F14 -178.73(19) . . . . ?
F13 C37 C38 C33 178.72(19) . . . . ?
C36 C37 C38 C33 -0.4(3) . . . . ?
C34 C33 C38 F14 179.51(19) . . . . ?
C15 C33 C38 F14 1.0(3) . . . . ?
C34 C33 C38 C37 1.2(3) . . . . ?
C15 C33 C38 C37 -177.2(2) . . . . ?
C1 C20 C39 C44 -114.3(2) . . . . ?
C19 C20 C39 C44 69.0(3) . . . . ?
C1 C20 C39 C40 68.3(3) . . . . ?
C19 C20 C39 C40 -108.3(2) . . . . ?
C44 C39 C40 F15 178.67(19) . . . . ?
C20 C39 C40 F15 -3.9(3) . . . . ?
C44 C39 C40 C41 -1.1(3) . . . . ?
C20 C39 C40 C41 176.4(2) . . . . ?
F15 C40 C41 F16 0.9(3) . . . . ?
C39 C40 C41 F16 -179.3(2) . . . . ?
F15 C40 C41 C42 -179.8(2) . . . . ?
C39 C40 C41 C42 0.0(3) . . . . ?
F16 C41 C42 F17 1.2(3) . . . . ?
C40 C41 C42 F17 -178.1(2) . . . . ?
F16 C41 C42 C43 -179.7(2) . . . . ?
C40 C41 C42 C43 1.0(3) . . . . ?
F17 C42 C43 F18 -1.0(3) . . . . ?
C41 C42 C43 F18 179.9(2) . . . . ?
F17 C42 C43 C44 178.4(2) . . . . ?
C41 C42 C43 C44 -0.7(3) . . . . ?
C40 C39 C44 F19 -179.32(19) . . . . ?
C20 C39 C44 F19 3.2(3) . . . . ?
C40 C39 C44 C43 1.4(3) . . . . ?
C20 C39 C44 C43 -176.1(2) . . . . ?
F18 C43 C44 F19 -0.4(3) . . . . ?
C42 C43 C44 F19 -179.8(2) . . . . ?
F18 C43 C44 C39 178.9(2) . . . . ?
C42 C43 C44 C39 -0.5(3) . . . . ?
O3 C47 C48 O4 36.4(3) . . . . ?
C66 C47 C48 O4 -140.41(17) . . . . ?
O3 C47 C48 C49 157.0(2) . . . . ?
C66 C47 C48 C49 -19.82(19) . . . . ?
O3 C47 C48 S2 -87.6(2) . . . . ?
C66 C47 C48 S2 95.55(16) . . . . ?
O4 C48 C49 N5 136.46(18) . . . . ?
C47 C48 C49 N5 15.3(2) . . . . ?
S2 C48 C49 N5 -96.40(18) . . . . ?
O4 C48 C49 C50 -34.8(3) . . . . ?
C47 C48 C49 C50 -155.97(18) . . . . ?
S2 C48 C49 C50 92.29(19) . . . . ?
N5 C49 C50 C51 -10.0(3) . . . . ?
C48 C49 C50 C51 159.65(19) . . . . ?
N5 C49 C50 C69 -177.5(2) . . . . ?
C48 C49 C50 C69 -7.9(3) . . . . ?
C49 C50 C51 N6 14.7(3) . . . . ?
C69 C50 C51 N6 -178.43(19) . . . . ?
C49 C50 C51 C52 -158.5(2) . . . . ?
C69 C50 C51 C52 8.3(3) . . . . ?
N6 C51 C52 C53 -0.1(2) . . . . ?
C50 C51 C52 C53 174.1(2) . . . . ?
C51 C52 C53 C54 0.9(3) . . . . ?
C52 C53 C54 N6 -1.4(2) . . . . ?
C52 C53 C54 C55 175.5(2) . . . . ?
N6 C54 C55 C56 -2.1(4) . . . . ?
C53 C54 C55 C56 -178.5(2) . . . . ?
N6 C54 C55 C75 175.6(2) . . . . ?
C53 C54 C55 C75 -0.8(3) . . . . ?
C54 C55 C56 N7 -9.9(4) . . . . ?
C75 C55 C56 N7 172.4(2) . . . . ?
C54 C55 C56 C57 167.1(2) . . . . ?
C75 C55 C56 C57 -10.7(3) . . . . ?
N7 C56 C57 C58 0.5(3) . . . . ?
C55 C56 C57 C58 -176.7(2) . . . . ?
C56 C57 C58 C59 -1.4(3) . . . . ?
C57 C58 C59 N7 1.8(3) . . . . ?
C57 C58 C59 C60 -175.4(2) . . . . ?
N7 C59 C60 C61 -0.7(4) . . . . ?
C58 C59 C60 C61 176.2(2) . . . . ?
N7 C59 C60 C81 179.1(2) . . . . ?
C58 C59 C60 C81 -4.0(4) . . . . ?
C59 C60 C61 N8 2.5(4) . . . . ?
C81 C60 C61 N8 -177.3(2) . . . . ?
C59 C60 C61 C62 -174.9(2) . . . . ?
C81 C60 C61 C62 5.3(4) . . . . ?
N8 C61 C62 C63 -1.9(3) . . . . ?
C60 C61 C62 C63 175.9(2) . . . . ?
C61 C62 C63 C64 1.8(3) . . . . ?
C62 C63 C64 N8 -1.1(2) . . . . ?
C62 C63 C64 C65 177.9(2) . . . . ?
N8 C64 C65 C66 9.2(3) . . . . ?
C63 C64 C65 C66 -169.7(2) . . . . ?
N8 C64 C65 C87 -173.32(19) . . . . ?
C63 C64 C65 C87 7.8(3) . . . . ?
C64 C65 C66 N5 2.9(3) . . . . ?
C87 C65 C66 N5 -174.46(19) . . . . ?
C64 C65 C66 C47 -174.0(2) . . . . ?
C87 C65 C66 C47 8.7(3) . . . . ?
O3 C47 C66 N5 -156.6(2) . . . . ?
C48 C47 C66 N5 20.1(2) . . . . ?
O3 C47 C66 C65 20.7(4) . . . . ?
C48 C47 C66 C65 -162.60(19) . . . . ?
C49 C50 C69 C74 -150.4(2) . . . . ?
C51 C50 C69 C74 41.5(3) . . . . ?
C49 C50 C69 C70 29.1(3) . . . . ?
C51 C50 C69 C70 -139.0(2) . . . . ?
C74 C69 C70 O4 173.38(19) . . . . ?
C50 C69 C70 O4 -6.2(3) . . . . ?
C74 C69 C70 C71 -6.5(3) . . . . ?
C50 C69 C70 C71 173.9(2) . . . . ?
O4 C70 C71 F20 3.1(3) . . . . ?
C69 C70 C71 F20 -176.98(19) . . . . ?
O4 C70 C71 C72 -176.0(2) . . . . ?
C69 C70 C71 C72 3.9(3) . . . . ?
F20 C71 C72 F21 -1.0(3) . . . . ?
C70 C71 C72 F21 178.1(2) . . . . ?
F20 C71 C72 C73 -178.7(2) . . . . ?
C70 C71 C72 C73 0.5(3) . . . . ?
F21 C72 C73 F22 -0.3(3) . . . . ?
C71 C72 C73 F22 177.4(2) . . . . ?
F21 C72 C73 C74 -179.6(2) . . . . ?
C71 C72 C73 C74 -1.9(3) . . . . ?
F22 C73 C74 F23 -1.7(3) . . . . ?
C72 C73 C74 F23 177.6(2) . . . . ?
F22 C73 C74 C69 179.71(19) . . . . ?
C72 C73 C74 C69 -1.0(3) . . . . ?
C70 C69 C74 F23 -173.47(18) . . . . ?
C50 C69 C74 F23 6.1(3) . . . . ?
C70 C69 C74 C73 5.1(3) . . . . ?
C50 C69 C74 C73 -175.4(2) . . . . ?
C54 C55 C75 C76 -69.0(3) . . . . ?
C56 C55 C75 C76 108.9(3) . . . . ?
C54 C55 C75 C80 113.1(2) . . . . ?
C56 C55 C75 C80 -68.9(3) . . . . ?
C80 C75 C76 F24 180.0(2) . . . . ?
C55 C75 C76 F24 2.1(4) . . . . ?
C80 C75 C76 C77 0.6(4) . . . . ?
C55 C75 C76 C77 -177.3(2) . . . . ?
F24 C76 C77 F25 0.1(4) . . . . ?
C75 C76 C77 F25 179.4(3) . . . . ?
F24 C76 C77 C78 -178.6(3) . . . . ?
C75 C76 C77 C78 0.7(4) . . . . ?
F25 C77 C78 F26 -0.9(4) . . . . ?
C76 C77 C78 F26 177.8(3) . . . . ?
F25 C77 C78 C79 179.8(3) . . . . ?
C76 C77 C78 C79 -1.4(4) . . . . ?
F26 C78 C79 F27 1.6(4) . . . . ?
C77 C78 C79 F27 -179.1(3) . . . . ?
F26 C78 C79 C80 -178.5(2) . . . . ?
C77 C78 C79 C80 0.8(4) . . . . ?
C76 C75 C80 F28 179.6(2) . . . . ?
C55 C75 C80 F28 -2.5(4) . . . . ?
C76 C75 C80 C79 -1.3(4) . . . . ?
C55 C75 C80 C79 176.7(2) . . . . ?
F27 C79 C80 F28 -0.4(4) . . . . ?
C78 C79 C80 F28 179.7(2) . . . . ?
F27 C79 C80 C75 -179.5(2) . . . . ?
C78 C79 C80 C75 0.6(4) . . . . ?
C59 C60 C81 C86 106.3(3) . . . . ?
C61 C60 C81 C86 -73.9(3) . . . . ?
C59 C60 C81 C82 -78.5(3) . . . . ?
C61 C60 C81 C82 101.3(3) . . . . ?
C86 C81 C82 F29 -179.9(2) . . . . ?
C60 C81 C82 F29 4.7(3) . . . . ?
C86 C81 C82 C83 1.4(3) . . . . ?
C60 C81 C82 C83 -174.0(2) . . . . ?
F29 C82 C83 F30 -2.1(3) . . . . ?
C81 C82 C83 F30 176.6(2) . . . . ?
F29 C82 C83 C84 179.7(2) . . . . ?
C81 C82 C83 C84 -1.6(4) . . . . ?
F30 C83 C84 F31 1.0(4) . . . . ?
C82 C83 C84 F31 179.2(2) . . . . ?
F30 C83 C84 C85 -177.3(2) . . . . ?
C82 C83 C84 C85 0.9(4) . . . . ?
F31 C84 C85 F32 -0.2(4) . . . . ?
C83 C84 C85 F32 178.2(2) . . . . ?
F31 C84 C85 C86 -178.4(2) . . . . ?
C83 C84 C85 C86 0.0(4) . . . . ?
C82 C81 C86 F33 -179.3(2) . . . . ?
C60 C81 C86 F33 -3.9(3) . . . . ?
C82 C81 C86 C85 -0.5(3) . . . . ?
C60 C81 C86 C85 174.8(2) . . . . ?
F32 C85 C86 F33 0.4(3) . . . . ?
C84 C85 C86 F33 178.6(2) . . . . ?
F32 C85 C86 C81 -178.4(2) . . . . ?
C84 C85 C86 C81 -0.1(4) . . . . ?
C66 C65 C87 C88 67.4(3) . . . . ?
C64 C65 C87 C88 -110.2(2) . . . . ?
C66 C65 C87 C92 -116.9(2) . . . . ?
C64 C65 C87 C92 65.5(3) . . . . ?
C92 C87 C88 F34 179.75(19) . . . . ?
C65 C87 C88 F34 -4.4(3) . . . . ?
C92 C87 C88 C89 0.4(3) . . . . ?
C65 C87 C88 C89 176.2(2) . . . . ?
F34 C88 C89 F35 1.3(3) . . . . ?
C87 C88 C89 F35 -179.3(2) . . . . ?
F34 C88 C89 C90 179.9(2) . . . . ?
C87 C88 C89 C90 -0.7(3) . . . . ?
F35 C89 C90 F36 -1.0(3) . . . . ?
C88 C89 C90 F36 -179.6(2) . . . . ?
F35 C89 C90 C91 179.4(2) . . . . ?
C88 C89 C90 C91 0.7(3) . . . . ?
F36 C90 C91 F37 0.0(3) . . . . ?
C89 C90 C91 F37 179.7(2) . . . . ?
F36 C90 C91 C92 179.9(2) . . . . ?
C89 C90 C91 C92 -0.5(3) . . . . ?
F37 C91 C92 F38 -1.3(3) . . . . ?
C90 C91 C92 F38 178.83(19) . . . . ?
F37 C91 C92 C87 -179.99(19) . . . . ?
C90 C91 C92 C87 0.1(3) . . . . ?
C88 C87 C92 F38 -178.77(18) . . . . ?
C65 C87 C92 F38 5.3(3) . . . . ?
C88 C87 C92 C91 -0.1(3) . . . . ?
C65 C87 C92 C91 -176.0(2) . . . . ?
C5 C4 N1 C1 171.5(2) . . . . ?
C3 C4 N1 C1 -2.8(2) . . . . ?
C20 C1 N1 C4 171.9(2) . . . . ?
C2 C1 N1 C4 -9.0(2) . . . . ?
C5 C6 N2 C9 177.2(2) . . . . ?
C7 C6 N2 C9 -3.6(2) . . . . ?
C10 C9 N2 C6 -176.6(2) . . . . ?
C8 C9 N2 C6 2.5(2) . . . . ?
C10 C11 N3 C14 178.4(2) . . . . ?
C12 C11 N3 C14 -1.0(2) . . . . ?
C15 C14 N3 C11 -176.2(2) . . . . ?
C13 C14 N3 C11 1.4(2) . . . . ?
C20 C19 N4 C16 178.6(2) . . . . ?
C18 C19 N4 C16 -0.7(2) . . . . ?
C15 C16 N4 C19 -176.5(2) . . . . ?
C17 C16 N4 C19 1.2(2) . . . . ?
C50 C49 N5 C66 166.7(2) . . . . ?
C48 C49 N5 C66 -3.3(2) . . . . ?
C65 C66 N5 C49 171.9(2) . . . . ?
C47 C66 N5 C49 -10.9(2) . . . . ?
C50 C51 N6 C54 -175.29(19) . . . . ?
C52 C51 N6 C54 -0.8(2) . . . . ?
C55 C54 N6 C51 -175.7(2) . . . . ?
C53 C54 N6 C51 1.4(2) . . . . ?
C55 C56 N7 C59 177.9(2) . . . . ?
C57 C56 N7 C59 0.6(2) . . . . ?
C60 C59 N7 C56 175.8(2) . . . . ?
C58 C59 N7 C56 -1.5(3) . . . . ?
C65 C64 N8 C61 -179.1(2) . . . . ?
C63 C64 N8 C61 -0.1(2) . . . . ?
C60 C61 N8 C64 -176.7(2) . . . . ?
C62 C61 N8 C64 1.2(2) . . . . ?
C23 C22 O2 C3 138.3(2) . . . . ?
C21 C22 O2 C3 -38.1(3) . . . . ?
C4 C3 O2 C22 59.9(2) . . . . ?
C2 C3 O2 C22 175.39(17) . . . . ?
S1 C3 O2 C22 -64.63(19) . . . . ?
C71 C70 O4 C48 142.74(19) . . . . ?
C69 C70 O4 C48 -37.2(3) . . . . ?
C49 C48 O4 C70 56.9(2) . . . . ?
C47 C48 O4 C70 170.66(17) . . . . ?
S2 C48 O4 C70 -69.12(18) . . . . ?
O2 C3 S1 C45 -59.20(16) . . . . ?
C4 C3 S1 C45 175.07(15) . . . . ?
C2 C3 S1 C45 66.17(15) . . . . ?
O4 C48 S2 C93 -61.45(16) . . . . ?
C49 C48 S2 C93 171.50(15) . . . . ?
C47 C48 S2 C93 62.97(16) . . . . ?

_refine_diff_density_max         0.604
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.056

