data_cage_of_cages_publ

# start Validation Reply Form
_vrf_THETM01_cage_of_cages_publ
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: The high-angle X-ray diffraction data was weak and of poor quality. 
Consequently, a 0.90-angstrom resolution limit was applied during crystal 
structure refinement.
;
_vrf_PLAT602_cage_of_cages_publ
;
PROBLEM: Solvent Accessible VOID(S) in Structure ........          ! Check 
RESPONSE: Large, interconnected voids in the crystal structure contain 
disordered solvent molecules that could not be modelled, and, therefore, 
we used the SQUEEZE routine in Platon during the final refinement of 
the crystal structure. The output from SQUEEZE is copied below. 

Void  X(av) Y(av) Z(av) Volume Ang^3 El-Count (e-) Vol/Electron Vol/Atom        
   1  0.046 0.058 0.498         5103     1459               3.5       28        

Total (Fo-Fc)map Electron Count in  Unit Cell =     1456
Total (F0-Fc)map Electron Count in Voids/Cell =     1459   
Total (Fo-Fc)map Electron Count Outside Voids =       -4   
;
_vrf_PLAT026_cage_of_cages_publ
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        37% Check 
RESPONSE: X-ray diffraction data from our in-house instrument was too weak, 
and we, therefore, had to perform the data collection using a synchrotron 
light source. The crystal suffered from radiation damage, and the data 
completeness is poor because we could not process the whole data collection. 
However, the overall completeness and data quality is more than 
sufficient for complete anisotropic structure refinement.   
;
_vrf_PLAT029_cage_of_cages_publ
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.940 Why?  
RESPONSE: X-ray diffraction data from our in-house instrument was too weak, 
and we, therefore, had to perform the data collection using a synchrotron 
light source. The crystal suffered from radiation damage, and the data 
completeness is poor because we could not process the whole data collection. 
However, the overall completeness and data quality is more than 
sufficient for complete anisotropic structure refinement.  
;
_vrf_PLAT049_cage_of_cages_publ
;
PROBLEM: Calculated Density Less Than 1.0 gcm-3 .........     0.9951 Check 
RESPONSE: Due to disorder, we had to use the SQUEEZE routine in Platon during 
the final refinement cycles. Accounting for the disordered solvent, the 
density of the crystal will be greater than 1 g/cm3. 
;
_vrf_PLAT340_cage_of_cages_publ
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01501 Ang.  
RESPONSE: Due to the limited resolition and poor quality of the X-ray 
diffraction data.
;
_vrf_PLAT911_cage_of_cages_publ
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.556        819 Report
RESPONSE: X-ray diffraction data from our in-house instrument was too weak, 
and we, therefore, had to perform the data collection using a synchrotron 
light source. The crystal suffered from radiation damage, and the data 
completeness is poor because we could not process the whole data collection. 
However, the overall completeness and data quality is more than 
sufficient for complete anisotropic structure refinement.  
;
# end Validation Reply Form

_audit_creation_date               2023-10-24
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number       '2018/3'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C120 H24 F24 N36 O36, + n[Solvent]'
_chemical_formula_sum              'C120 H24 F24 N36 O36'
_chemical_formula_weight           3001.75
_chemical_absolute_configuration   ?
_chemical_melting_point            ?
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0019 0.0015 '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' 0.0124 0.0097 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0037 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0071 0.0057 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system        'monoclinic'
_space_group_IT_number             4
_space_group_name_H-M_alt          'P 1 21 1'
_space_group_name_Hall             'P 2yb'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y+1/2, -z'

_cell_length_a                     16.2851(7)
_cell_length_b                     37.1746(17)
_cell_length_c                     16.5847(10)
_cell_angle_alpha                  90
_cell_angle_beta                   93.767(5)
_cell_angle_gamma                  90
_cell_volume                       10018.6(9)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      6070
_cell_measurement_temperature      100.15
_cell_measurement_theta_max        19.51008982624611
_cell_measurement_theta_min        1.0586775771536947
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      0.084
_exptl_absorpt_correction_T_max    1.0
_exptl_absorpt_correction_T_min    0.9938125712521337
_exptl_absorpt_correction_type     empirical
_exptl_absorpt_process_details
;
CCP4 8.0.015: AIMLESS, version 0.7.13 : 20/07/23
Scaling & analysis of unmerged intensities, absorption correction using spherical harmonics
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              colourless
_exptl_crystal_density_diffrn      0.995
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      light
_exptl_crystal_colour_primary      colourless
_exptl_crystal_description         plate
_exptl_crystal_F_000               3000
_exptl_crystal_size_max            0.650
_exptl_crystal_size_mid            0.200
_exptl_crystal_size_min            0.020
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0503
_diffrn_reflns_av_unetI/netI       0.1095
_diffrn_reflns_Laue_measured_fraction_full  0.940
_diffrn_reflns_Laue_measured_fraction_max  0.940
_diffrn_reflns_limit_h_max         15
_diffrn_reflns_limit_h_min         -18
_diffrn_reflns_limit_k_max         41
_diffrn_reflns_limit_k_min         -41
_diffrn_reflns_limit_l_max         17
_diffrn_reflns_limit_l_min         -17
_diffrn_reflns_number              38701
_diffrn_reflns_point_group_measured_fraction_full  0.847
_diffrn_reflns_point_group_measured_fraction_max  0.847
_diffrn_reflns_theta_full          22.501
_diffrn_reflns_theta_max           22.501
_diffrn_reflns_theta_min           1.062
_diffrn_ambient_temperature        100.15
_diffrn_detector_area_resol_mean   PILATUS_2M_S_N_24_0107_Diamond
_diffrn_measured_fraction_theta_full  0.940
_diffrn_measured_fraction_theta_max  0.940
_diffrn_measurement_device_type    'Fluid Film Devices'
_diffrn_measurement_method         'shutterless scans'
_diffrn_radiation_type             synchrotron
_diffrn_radiation_wavelength       0.6889
_diffrn_source                     synchrotron
_reflns_Friedel_coverage           0.770
_reflns_Friedel_fraction_full      0.750
_reflns_Friedel_fraction_max       0.750
_reflns_number_gt                  8932
_reflns_number_total               24380
_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.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'DIALS 2theta refinement, DIALS 1.6.4-g47a579eb-release'
_computing_data_collection         'Diamond I19 GDA, (Diamond, RAL, Didcot, UK)'
_computing_data_reduction
;         
aimless (Evans, P. R. and Murshudov, G. N., 2013) 
ccp4 (Winn, M. D. et al., 2011) 
DIALS 1.6.4-g47a579eb-release pointless (Evans, P., 2006) 
XIA2 0.5.340-g5578c4a7-dials-1.6 (Winter, G., 2010)'
;
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT (Sheldrick, 2015)'
_refine_diff_density_max           0.338
_refine_diff_density_min           -0.265
_refine_diff_density_rms           0.061
_refine_ls_abs_structure_details
;
 Flack x determined using 2814 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack     0.6(9)
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.088
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       1633
_refine_ls_number_reflns           24380
_refine_ls_number_restraints       2127
_refine_ls_R_factor_all            0.1491
_refine_ls_R_factor_gt             0.1041
_refine_ls_restrained_S_all        1.124
_refine_ls_shift/su_max            0.000
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.2625
_refine_ls_wR_factor_ref           0.2859
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C61-C45
 2.3 with sigma of 0.02
 F22-C96
 2.3 with sigma of 0.02
 C96-C17
 2.3 with sigma of 0.02
 F15-C114
 2.3 with sigma of 0.02
 C45-C61
 2.3 with sigma of 0.02
 F2-C105
 1.2 with sigma of 0.02
 F1-C103
 2.3 with sigma of 0.02
 O14-C103 = O14-C80
 1.43 with sigma of 0.02
 O31-C42 = O31-C106
 1.43 with sigma of 0.02
 F12-C90
 1.2 with sigma of 0.02
 C26-C40
 2.3 with sigma of 0.02
 C83-C88
 2.3 with sigma of 0.02
 O25-C120
 2.3 with sigma of 0.02
 O7-O25_$2
 3 with sigma of 0.005
 F21-C96
 2.3 with sigma of 0.04
 C59-C112
 2.3 with sigma of 0.02
 C62-C93
 2.3 with sigma of 0.02
 F18-C100
 2.3 with sigma of 0.04
 O31-C107 = F2-C106
 2.3 with sigma of 0.04
 O14-C108
 2.3 with sigma of 0.04
 C82-C68
 2.3 with sigma of 0.04
 F12-C85
 2.3 with sigma of 0.04
 C80-C103
 2.3 with sigma of 0.04
 O9-C90
 2.3 with sigma of 0.04
 C86-O9
 2.3 with sigma of 0.04
 C76-C64
 2.3 with sigma of 0.02
 O5-O10_$1
 3.4 with sigma of 0.04
 O20-O12_$1
 3.4 with sigma of 0.04
 C102-O7 \\sim O7-C98
 with sigma of 0.01
 F22-C95 \\sim F21-C91 \\sim F24-C92 \\sim F23-C94
 with sigma of 0.02
 C111-O27 \\sim O27-C113
 with sigma of 0.01
 C88-F11 \\sim F11-C90
 with sigma of 0.01
 F18-C99 \\sim F20-C102 \\sim F19-C101 \\sim F17-C98
 with sigma of 0.02
 F1-C104 \\sim F4-C108 \\sim F3-C107
 with sigma of 0.02
 N9-O32 \\sim O32-N8
 with sigma of 0.01
 C117-O32 \\sim O32-C119
 with sigma of 0.01
 N3-O31 \\sim O31-N2
 with sigma of 0.01
 C86-F10 \\sim F10-C88
 with sigma of 0.02
 C85-F12 \\sim F12-C89
 with sigma of 0.02
 C85-F9 \\sim F9-C87
 with sigma of 0.02
 C90-F11 \\sim F11-C88
 with sigma of 0.02
 C110-F14 \\sim F14-C112
 with sigma of 0.01
 C112-F15 \\sim F15-C114
 with sigma of 0.01
 C113-F16 \\sim F16-C109
 with sigma of 0.01
 C110-O15 \\sim O15-C114
 with sigma of 0.01
 C109-F13 \\sim F13-C111
 with sigma of 0.01
 C115-F7 \\sim F7-C117
 with sigma of 0.01
 C115-F8 \\sim F8-C119
 with sigma of 0.01
 C116-F6 \\sim F6-C118
 with sigma of 0.01
 C118-F5 \\sim F5-C120
 with sigma of 0.01
 C96-F21 \\sim F21-C92
 with sigma of 0.02
 C91-F24 \\sim F24-C93
 with sigma of 0.02
 C93-F23 \\sim F23-C95
 with sigma of 0.02
 C94-F22 \\sim F22-C96
 with sigma of 0.02
 C94-O26 \\sim O26-C92
 with sigma of 0.02
3. Restrained planarity
 O33, C100, C99, C98, C97, C102, C101, F18, F17, F20, F19, O7
 with sigma of 0.01
 O27, C112, C111, C110, C109, C114, C113, F14, F13, O15, F16, F15
 with sigma of 0.001
 N30, C17, N29, O8
 with sigma of 0.001
 C106, C105, C104, C103, C108, C107, O31, O14, F4, F2, F3, F1
 with sigma of 0.1
 N22, C56, O25, C115, C118, O32, C38, O28, N7
 with sigma of 0.01
 N10, C80, O14, C103, C106, O31, C58, C42, N1
 with sigma of 0.01
 O13, C87, C86, C85, C90, C89, C88, O9
 with sigma of 0.01
 F11, C89, C90, F12, C85, C86, C87, C88, F10, F9, O9, O13
 with sigma of 0.01
 O25, C115, C116, C117, C118, C119, C120, O32, F7, F8, F5, F6
 with sigma of 0.01
 O8, C96, C91, C92, C93, C94, C95, F21, F24, O26, F23, F22
 with sigma of 0.01
4. Rigid bond restraints
 O7, C97, C20
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C97, O7, C20
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C112, O27, C59
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F14, F15, C114, C109, C110, C111, C112, C113, F16, F13
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C92, C93, C94, C95, C96, C91, F21, F22, F23, F24
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O8, C17, C96
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C83, C89, C88, O13, F11, C87, F10, F12, C85, C90, C86, F9, O9, C14
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C62, O26, C93
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C92, C91, C93
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O15, C109
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C92, C93, C94, C95, C96, C91, F24, F23, F22, F21
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C17, O8, C96
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C104, C103, C108, C106, C105, C107, F2, F1, F4, F3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F7, F6, O25, C119, C118, C117, C116, C115, C120, O32, F8, F5
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C38, N9, C39, N7, C37, N8
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O24, C55, N24, C56, N23, N22, O21, C57
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C66, C65, C64, C69, C68, C67
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F19, C101, C102, C97, C98, C99, C100, F18, F17, F20
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C59, C58, N19, C60, N21, N20
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C9, C10, C11, C12, C7, C8
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N12, C80, C79, N10, C81, N11
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C25, C24, C23, C22, C27, C26
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O31, C42, N3, N2, C41, N1, C40
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C16, N28, C18, N29, C17, N30
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C84, N14, C83, N15, C82, N13
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C15, N34, C13, N36, C14, N35
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C48, C47, C46, C45, C44, C43
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N17, C76, N16, N18, C78, C77
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N26, C62, N27, C63, C61, N25
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N6, C35, N5, C36, N4, C34
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O1, C19, C3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O14, C80, C103
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O1, C3, C19
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C9, O4, C21
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C1, O2, C6, C2, C3, C4, C5
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C29, C28, C33, C32, C31, C30
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N33, C20, N32, C21, N31, C19
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O20, C51
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O3, C5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O16, C72, C71, C70, C75, C74, C73
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C36, O36
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O29, C26
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O30, C24
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O15, C77
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C52, C51, C54, C53, C49, C50
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O28, C34
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C77, O15
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O29
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O17
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C81
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C24, C37
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O10, C82, C68
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N33, C20, C19
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O17, C70
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O16, C81
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O11, C66
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N31, N32, C20, N33, C19, C21
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N34, C13, N36, C14, N35, C15, O9
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O11, C79, C66
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O22, C47, C58
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C80, N12, C79
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C14, N36, N35
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O30, C37, C24
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C79, N12, C80
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O12, C76, C64
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C42, O31, C106
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N12, C80, C79
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C24, O30, C37
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C14, N36, N35, O9
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O17, C78, C70
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C14, N35, N36, O9
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C77, N17, C76
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Uiso/Uaniso restraints and constraints
C97 \\sim O7 \\sim C20: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
C59 \\sim O27 \\sim C112: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
F13 \\sim F14 \\sim F15 \\sim C114 \\sim C109 \\sim C110 \\sim C111 \\sim C112
\\sim C113 \\sim F16: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002 within 2A
F9 \\sim F12 \\sim C85 \\sim C90 \\sim C89 \\sim C88 \\sim C87 \\sim C86 \\sim
F11 \\sim O9 \\sim C14 \\sim F10 \\sim O13 \\sim C83: within 2A with sigma of
0.001 and sigma for terminal atoms of 0.002 within 2A
C92 \\sim C93 \\sim C94 \\sim C95 \\sim C96 \\sim C91 \\sim F21 \\sim F22 \\sim
F23 \\sim F24: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
O8 \\sim C96 \\sim C17: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
O26 \\sim C93 \\sim C62: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
C93 \\sim C92 \\sim C91: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
F24 \\sim F21 \\sim C91 \\sim C93 \\sim C92 \\sim C94 \\sim F23 \\sim C95 \\sim
F22 \\sim C96: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
C109 \\sim O15: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
O8 \\sim C17 \\sim C96: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
C106 \\sim C105 \\sim C104 \\sim C103 \\sim C108 \\sim C107 \\sim F4 \\sim F3
\\sim F1 \\sim F2: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
F7 \\sim F6 \\sim O25 \\sim C119 \\sim C118 \\sim C117 \\sim C116 \\sim C115
\\sim C120 \\sim O32 \\sim F8 \\sim F5: within 2A with sigma of 0.001 and sigma
for terminal atoms of 0.002 within 2A
C38 \\sim N9 \\sim C39 \\sim N7 \\sim C37 \\sim N8: within 2A with sigma of
0.001 and sigma for terminal atoms of 0.002 within 2A
O24 \\sim C55 \\sim N24 \\sim C56 \\sim N23 \\sim N22 \\sim O21 \\sim C57:
within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
C101 \\sim C102 \\sim C97 \\sim C98 \\sim C99 \\sim C100 \\sim F18 \\sim F17
\\sim F20 \\sim F19: within 2A with sigma of 0.001 and sigma for terminal atoms
of 0.002 within 2A
C67 \\sim C68 \\sim C69 \\sim C64 \\sim C65 \\sim C66: within 2A with sigma of
0.001 and sigma for terminal atoms of 0.002 within 2A
C59 \\sim N20 \\sim C58 \\sim C60 \\sim N21 \\sim N19: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C79 \\sim N12 \\sim C80 \\sim N11 \\sim C81 \\sim N10: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C9 \\sim C10 \\sim C11 \\sim C12 \\sim C7 \\sim C8: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C40 \\sim N1 \\sim C41 \\sim N2 \\sim N3 \\sim C42 \\sim O31: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C24 \\sim C25 \\sim C26 \\sim C27 \\sim C22 \\sim C23: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C16 \\sim N28 \\sim C18 \\sim N29 \\sim C17 \\sim N30: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
N13 \\sim C84 \\sim N14 \\sim C83 \\sim N15 \\sim C82: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
N35 \\sim C15 \\sim N34 \\sim C13 \\sim N36 \\sim C14: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C47 \\sim C46 \\sim C45 \\sim C44 \\sim C43 \\sim C48: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
N6 \\sim C35 \\sim N5 \\sim C36 \\sim N4 \\sim C34: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C80 \\sim O14 \\sim C103: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
C19 \\sim O1 \\sim C3: within 2A with sigma of 0.0013 and sigma for terminal
atoms of 0.0026 within 2A
O4 \\sim C21 \\sim C9: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002 within 2A
O2 \\sim C1 \\sim C5 \\sim C6 \\sim C4 \\sim C3 \\sim C2: within 2A with sigma
of 0.001 and sigma for terminal atoms of 0.002 within 2A
C32 \\sim C33 \\sim C28 \\sim C29 \\sim C30 \\sim C31: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
N33 \\sim C19 \\sim N31 \\sim C21 \\sim N32 \\sim C20: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C51 \\sim O20: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
O3 \\sim C5: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
O16 \\sim C72 \\sim C71 \\sim C70 \\sim C75 \\sim C74 \\sim C73: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C36 \\sim O36: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
O29 \\sim C26: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
O30 \\sim C24: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
C77 \\sim O15: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
C51 \\sim C50 \\sim C49 \\sim C54 \\sim C53 \\sim C52: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C68 \\sim O10 \\sim C82: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
C34 \\sim O28: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
O15 \\sim C77: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
O29 \\sim C40: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
O17 \\sim C78: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
C82 \\sim O10 \\sim C68: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
O17 \\sim C70: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
O16 \\sim C81: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
O11 \\sim C66: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
O30 \\sim C37 \\sim C24: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
C19 \\sim N31 \\sim C21 \\sim N32 \\sim C20 \\sim N33: within 2A with sigma of
0.001 and sigma for terminal atoms of 0.002 within 2A
N34 \\sim C13 \\sim N36 \\sim C14 \\sim C15 \\sim O9 \\sim N35: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C79 \\sim O11 \\sim C66: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
C58 \\sim O22 \\sim C47: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
N35 \\sim N36 \\sim C14: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
C14 \\sim N36 \\sim N35 \\sim O9: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
C76 \\sim O12 \\sim C64: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002 within 2A
O31 \\sim C42 \\sim C106: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002 within 2A
C80 \\sim N12 \\sim C79: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002 within 2A
O30 \\sim C24 \\sim C37: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002 within 2A
C70 \\sim O17 \\sim C78: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002 within 2A
N36 \\sim C14 \\sim N35 \\sim O9: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002 within 2A
N17 \\sim C77 \\sim C76: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002 within 2A
Uanis(O23) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C48) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O8) \\sim Ueq, Uanis(N11) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O19) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
6. Rigid body (RIGU) restrains
 N33, C20, N32, O7, C97
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C81, N10, C79, N12, C80, N11
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C51, O20, C63, N25, C61, O23, C45, N26, C62, N27, O26
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C18, O5, C7
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 N23, C56, N24, O25
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 N5, C35, N6, O33, C100
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
7.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C10(H10), C8(H8), C46(H46), C48(H48), C44(H44), C52(H52), C54(H54),
 C50(H50), C69(H69), C65(H65), C67(H67), C31(H31), C29(H29), C33(H33), C23(H23),
  C27(H27), C25(H25), C2(H2), C6(H6), C4(H4), C73(H73), C75(H75), C71(H71)
7.b Fitted hexagon refined as free rotating group:
 N34(C13,N36,C14,N35,C15), C7(C12,C11,C10,C9,C8), C45(C46,C47,C48,C43,C44),
 C19(N31,C21,N32,C20,N33), C84(N14,C83,N15,C82,N13), N6(C35,N5,C36,N4,C34),
 C52(C53,C54,C49,C50,C51), C106(C105,C104,C103,C108,C107), C59(N20,C58,N19,C60,
 N21), N10(C79,N12,C80,N11,C81), N1(C41,N2,C42,N3,C40), C38(N8,C37,N7,C39,N9),
 C119(C118,C117,C116,C115,C120), C85(C90,C89,C88,C87,C86), C68(C69,C64,C65,C66,
 C67), C92(C93,C94,C95,C96,C91), C32(C31,C30,C29,C28,C33), C76(N17,C77,N18,C78,
 N16), C24(C23,C22,C27,C26,C25), C2(C1,C6,C5,C4,C3), C61(N26,C62,N27,C63,N25),
 C101(C102,C97,C98,C99,C100), C73(C74,C75,C70,C71,C72), N28(C16,N30,C17,N29,
 C18), C114(C109,C110,C111,C112,C113), C55(N24,C56,N23,C57,N22)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       ?
_atom_sites_solution_secondary     ?
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
 O21 O 0.6849(6) 0.6547(3) 0.8509(7) 0.1568(18) Uani 1 1 d . U . . .
 N34 N 0.9644(5) 0.3256(2) 0.7256(5) 0.133(3) Uani 1 1 d G U . . .
 C13 C 1.0130(7) 0.2952(2) 0.7174(6) 0.184(6) Uani 1 1 d G U . . .
 N36 N 1.0403(8) 0.2863(3) 0.6423(7) 0.2059(18) Uani 1 1 d G U . . .
 C14 C 1.0190(9) 0.3076(3) 0.5754(6) 0.2059(17) Uani 1 1 d G U . . .
 N35 N 0.9704(8) 0.3380(3) 0.5836(5) 0.2054(18) Uani 1 1 d G U . . .
 C15 C 0.9431(5) 0.3470(2) 0.6587(6) 0.137(3) Uani 1 1 d G U . . .
 O20 O 0.9300(5) 0.5919(2) 0.9077(5) 0.099(2) Uani 1 1 d D U . . .
 O5 O 0.9291(5) 0.43116(19) 0.9130(5) 0.105(2) Uani 1 1 d D . . . .
 O3 O 1.0239(6) 0.2727(2) 0.7705(7) 0.143(3) Uani 1 1 d . U . . .
 O23 O 1.0501(6) 0.6930(2) 1.0215(6) 0.129(3) Uani 1 1 d . U . . .
 F9 F 0.8867(8) 0.2993(2) 0.4417(6) 0.2081(19) Uani 1 1 d D U . . .
 O18 O 0.8366(6) 0.4480(2) 0.3389(5) 0.133(3) Uani 1 1 d . . . . .
 C7 C 0.8873(5) 0.4098(2) 0.8612(4) 0.083(2) Uani 1 1 d G U . . .
 C12 C 0.9155(4) 0.4010(2) 0.7864(5) 0.092(3) Uani 1 1 d G U . . .
 H12 H 0.968917 0.408268 0.773150 0.111 Uiso 1 1 calc R U . . .
 C11 C 0.8656(6) 0.3815(2) 0.7310(4) 0.118(4) Uani 1 1 d G U . . .
 C10 C 0.7875(6) 0.3708(2) 0.7504(5) 0.114(3) Uani 1 1 d G U . . .
 H10 H 0.753448 0.357456 0.712572 0.137 Uiso 1 1 calc R U . . .
 C9 C 0.7593(4) 0.3797(2) 0.8252(6) 0.1252(15) Uani 1 1 d G U . . .
 C8 C 0.8092(5) 0.3992(2) 0.8806(5) 0.096(3) Uani 1 1 d G U . . .
 H8 H 0.789939 0.405225 0.931673 0.115 Uiso 1 1 calc R U . . .
 O24 O 0.8068(6) 0.7609(3) 0.9405(7) 0.1576(18) Uani 1 1 d . U . . .
 C45 C 1.0002(5) 0.7129(2) 0.9689(5) 0.106(3) Uani 1 1 d DG U . . .
 C46 C 1.0316(4) 0.7211(2) 0.8952(6) 0.120(3) Uani 1 1 d G U . . .
 H46 H 1.084109 0.712216 0.882984 0.144 Uiso 1 1 calc R U . . .
 C47 C 0.9862(6) 0.7422(2) 0.8392(4) 0.126(3) Uani 1 1 d G U . . .
 C48 C 0.9094(6) 0.75512(19) 0.8571(5) 0.120(3) Uani 1 1 d G U . . .
 H48 H 0.878425 0.769556 0.818848 0.144 Uiso 1 1 calc R U . . .
 C43 C 0.8780(4) 0.7469(2) 0.9308(6) 0.114(3) Uani 1 1 d G U . . .
 C44 C 0.9233(6) 0.7258(2) 0.9867(4) 0.108(3) Uani 1 1 d G U . . .
 H44 H 0.901840 0.720221 1.037077 0.130 Uiso 1 1 calc R U . . .
 O36 O 0.3675(5) 0.4459(3) 0.8053(6) 0.134(3) Uani 1 1 d . U . . .
 C19 C 0.7477(3) 0.2837(2) 0.9355(5) 0.1278(12) Uani 1 1 d G U . . .
 N31 N 0.7531(3) 0.3159(2) 0.8937(5) 0.1273(12) Uani 1 1 d G U . . .
 C21 C 0.6820(4) 0.33321(18) 0.8634(5) 0.1269(12) Uani 1 1 d G U . . .
 N32 N 0.6054(3) 0.31823(19) 0.8748(5) 0.1279(12) Uani 1 1 d G U . . .
 C20 C 0.6000(3) 0.28599(19) 0.9166(5) 0.1283(13) Uani 1 1 d G U . . .
 N33 N 0.6711(4) 0.26872(18) 0.9469(5) 0.1286(12) Uani 1 1 d G U . . .
 O6 O 0.8962(6) 0.3737(2) 0.6522(5) 0.122(3) Uani 1 1 d . . . . .
 C84 C 0.8645(7) 0.4338(3) 0.2765(4) 0.141(4) Uani 1 1 d G U . . .
 N14 N 0.9054(7) 0.4010(3) 0.2800(5) 0.180(4) Uani 1 1 d G U . . .
 C83 C 0.9239(7) 0.3837(2) 0.2091(7) 0.2073(18) Uani 1 1 d DG U . . .
 N15 N 0.9014(8) 0.3992(3) 0.1347(5) 0.185(4) Uani 1 1 d G U . . .
 C82 C 0.8605(8) 0.4321(3) 0.1312(4) 0.172(5) Uani 1 1 d DG U . . .
 N13 N 0.8421(7) 0.4493(2) 0.2021(5) 0.157(4) Uani 1 1 d G U . . .
 O17 O 0.8243(8) 0.5761(3) 0.3366(6) 0.167(2) Uani 1 1 d . U . . .
 N6 N 0.1653(4) 0.4014(3) 0.8927(7) 0.174(4) Uani 1 1 d G U . . .
 C35 C 0.2395(4) 0.3829(2) 0.8952(6) 0.166(6) Uani 1 1 d G U . . .
 N5 N 0.3078(3) 0.3983(2) 0.8630(6) 0.136(3) Uani 1 1 d G U . . .
 C36 C 0.3018(4) 0.4323(2) 0.8282(6) 0.143(4) Uani 1 1 d G U . . .
 N4 N 0.2276(5) 0.4509(2) 0.8258(6) 0.145(3) Uani 1 1 d G U . . .
 C34 C 0.1593(4) 0.4354(3) 0.8580(7) 0.173(3) Uani 1 1 d G U . . .
 O16 O 0.5796(7) 0.5135(6) 0.3042(6) 0.229(4) Uani 1 1 d . U . . .
 O19 O 0.8924(7) 0.6508(3) 0.6578(6) 0.156(4) Uani 1 1 d . U . . .
 O29 O 0.0384(5) 0.5160(3) 0.5993(7) 0.170(3) Uani 1 1 d . U . . .
 F7 F 0.5166(6) 0.6924(3) 1.0383(7) 0.224(2) Uani 1 1 d D U . . .
 O30 O 0.0848(6) 0.5769(3) 0.8444(8) 0.1667(19) Uani 1 1 d . U . . .
 O4 O 0.6829(5) 0.3650(2) 0.8363(6) 0.1257(13) Uani 1 1 d . U . . .
 F12 F 1.1602(7) 0.3279(2) 0.4286(6) 0.2136(19) Uani 1 1 d D U . . .
 F13 F 0.8397(7) 0.70001(19) 0.2995(5) 0.2000(18) Uani 1 1 d D U . . .
 O27 O 1.0410(5) 0.71708(11) 0.4999(5) 0.214(5) Uani 1 1 d D U . . .
 C52 C 0.9128(4) 0.62016(19) 0.7850(6) 0.107(4) Uani 1 1 d G U . . .
 H52 H 0.964822 0.611189 0.771604 0.128 Uiso 1 1 calc R U . . .
 C53 C 0.8665(6) 0.6414(2) 0.7301(4) 0.111(4) Uani 1 1 d G U . . .
 C54 C 0.7904(6) 0.65456(19) 0.7497(5) 0.114(4) Uani 1 1 d G U . . .
 H54 H 0.758818 0.669110 0.712218 0.137 Uiso 1 1 calc R U . . .
 C49 C 0.7606(4) 0.6464(2) 0.8242(6) 0.116(4) Uani 1 1 d G U . . .
 C50 C 0.8069(6) 0.6251(2) 0.8791(5) 0.105(3) Uani 1 1 d G U . . .
 H50 H 0.786512 0.619528 0.929954 0.126 Uiso 1 1 calc R U . . .
 C51 C 0.8830(5) 0.61199(19) 0.8595(5) 0.106(4) Uani 1 1 d G U . . .
 O35 O 0.3164(5) 0.5116(4) 0.5679(6) 0.167(3) Uani 1 1 d . . . . .
 O34 O 0.3634(5) 0.5755(3) 0.8178(9) 0.176(5) Uani 1 1 d . . . . .
 C106 C 0.1934(8) 0.4948(6) 0.3071(8) 0.251(3) Uani 1 1 d DG U . . .
 C105 C 0.2165(11) 0.4612(4) 0.2799(11) 0.306(7) Uani 1 1 d DG U . . .
 C104 C 0.2750(11) 0.4584(4) 0.2229(11) 0.309(7) Uani 1 1 d DG U . . .
 C103 C 0.3104(7) 0.4893(6) 0.1931(8) 0.259(6) Uani 1 1 d DG U . . .
 C108 C 0.2873(9) 0.5229(4) 0.2203(9) 0.218(4) Uani 1 1 d DG U . . .
 C107 C 0.2287(9) 0.5257(4) 0.2773(9) 0.209(4) Uani 1 1 d DG U . . .
 F6 F 0.3718(6) 0.6537(3) 1.0329(8) 0.225(2) Uani 1 1 d D U . . .
 O10 O 0.8424(10) 0.4445(4) 0.0609(6) 0.204(5) Uani 1 1 d . U . . .
 O25 O 0.5243(6) 0.7443(2) 0.9262(4) 0.221(2) Uani 1 1 d D U . . .
 O28 O 0.0880(5) 0.4476(3) 0.8468(8) 0.173(3) Uani 1 1 d . U . . .
 C59 C 1.0144(6) 0.7165(2) 0.5707(4) 0.162(4) Uani 1 1 d DG U . . .
 N20 N 1.0326(5) 0.7379(2) 0.6382(5) 0.133(3) Uani 1 1 d G U . . .
 C58 C 0.9980(6) 0.7302(2) 0.7106(4) 0.144(4) Uani 1 1 d G U . . .
 N19 N 0.9451(6) 0.7011(2) 0.7156(4) 0.164(4) Uani 1 1 d G U . . .
 C60 C 0.9269(6) 0.67963(19) 0.6481(5) 0.160(5) Uani 1 1 d G U . . .
 N21 N 0.9615(6) 0.6873(2) 0.5757(4) 0.150(4) Uani 1 1 d G U . . .
 O33 O 0.2372(6) 0.3527(3) 0.9237(9) 0.232(7) Uani 1 1 d . . . . .
 O15 O 0.9465(7) 0.66465(18) 0.2084(7) 0.1978(14) Uani 1 1 d D U . . .
 N10 N 0.6018(5) 0.5150(2) 0.1656(5) 0.233(5) Uani 1 1 d G U . . .
 C79 C 0.5685(5) 0.5046(3) 0.0898(5) 0.262(5) Uani 1 1 d G U . . .
 N12 N 0.4864(6) 0.4943(3) 0.0797(4) 0.263(5) Uani 1 1 d G U . . .
 C80 C 0.4375(5) 0.4945(2) 0.1453(4) 0.263(5) Uani 1 1 d DG U . . .
 N11 N 0.4707(6) 0.5049(3) 0.2211(4) 0.242(5) Uani 1 1 d G U . . .
 C81 C 0.5529(6) 0.5152(4) 0.2312(5) 0.230(4) Uani 1 1 d G U . . .
 N1 N 0.1815(7) 0.5076(3) 0.5939(4) 0.185(4) Uani 1 1 d G U . . .
 C41 C 0.2454(5) 0.5048(3) 0.5427(6) 0.185(5) Uani 1 1 d G U . . .
 N2 N 0.2288(4) 0.5052(4) 0.4595(6) 0.218(4) Uani 1 1 d DG U . . .
 C42 C 0.1481(5) 0.5085(4) 0.4273(4) 0.251(3) Uani 1 1 d DG U . . .
 N3 N 0.0842(4) 0.5113(4) 0.4784(5) 0.210(3) Uani 1 1 d DG U . . .
 C40 C 0.1008(6) 0.5109(3) 0.5617(5) 0.185(4) Uani 1 1 d DG U . . .
 C38 C 0.2390(5) 0.6377(2) 0.9029(7) 0.1671(19) Uani 1 1 d G U . . .
 N8 N 0.1617(4) 0.6228(3) 0.8851(7) 0.1671(19) Uani 1 1 d DG U . . .
 C37 C 0.1541(4) 0.5905(3) 0.8427(7) 0.1670(19) Uani 1 1 d G U . . .
 N7 N 0.2239(6) 0.5733(2) 0.8181(7) 0.1670(19) Uani 1 1 d G U . . .
 C39 C 0.3012(5) 0.5882(3) 0.8358(7) 0.1671(19) Uani 1 1 d G U . . .
 N9 N 0.3088(4) 0.6204(3) 0.8782(7) 0.1670(19) Uani 1 1 d DG U . . .
 F20 F 0.5111(6) 0.3288(3) 1.0339(7) 0.226(2) Uani 1 1 d D U . . .
 C119 C 0.3251(5) 0.7161(2) 0.8693(5) 0.222(2) Uani 1 1 d DG U . . .
 C118 C 0.3159(4) 0.6885(2) 0.9245(6) 0.222(2) Uani 1 1 d DG U . . .
 C117 C 0.3798(5) 0.6802(2) 0.9811(5) 0.222(2) Uani 1 1 d DG U . . .
 C116 C 0.4530(5) 0.6995(2) 0.9825(5) 0.222(2) Uani 1 1 d DG U . . .
 C115 C 0.4622(4) 0.7271(2) 0.9273(5) 0.221(2) Uani 1 1 d DG U . . .
 C120 C 0.3983(5) 0.7354(2) 0.8707(5) 0.222(2) Uani 1 1 d DG U . . .
 O11 O 0.6001(8) 0.5023(3) 0.0235(6) 0.1996(17) Uani 1 1 d . U . . .
 C85 C 1.0221(7) 0.31250(17) 0.4402(4) 0.2073(16) Uani 1 1 d DG U . . .
 C90 C 1.0854(7) 0.32727(17) 0.3987(5) 0.2086(16) Uani 1 1 d DG U . . .
 C89 C 1.0687(6) 0.34192(16) 0.3223(5) 0.2091(16) Uani 1 1 d DG U . . .
 C88 C 0.9887(7) 0.34180(16) 0.2874(5) 0.2079(16) Uani 1 1 d DG U . . .
 C87 C 0.9254(6) 0.32704(19) 0.3289(6) 0.2076(16) Uani 1 1 d DG U . . .
 C86 C 0.9421(7) 0.31239(18) 0.4054(6) 0.2072(16) Uani 1 1 d DG U . . .
 O7 O 0.5330(5) 0.2741(2) 0.9236(5) 0.163(4) Uani 1 1 d D U . . .
 F17 F 0.4035(6) 0.2637(3) 0.8237(7) 0.225(2) Uani 1 1 d D U . . .
 O2 O 1.0474(5) 0.3298(2) 1.0269(6) 0.1260(14) Uani 1 1 d . U . . .
 C68 C 0.8070(9) 0.4766(3) 0.0564(8) 0.1961(16) Uani 1 1 d DG U . . .
 C69 C 0.8570(6) 0.5069(5) 0.0608(5) 0.1957(16) Uani 1 1 d G U . . .
 H69 H 0.915064 0.504335 0.068135 0.235 Uiso 1 1 calc R U . . .
 C64 C 0.8221(9) 0.5410(4) 0.0545(7) 0.1960(15) Uani 1 1 d DG U . . .
 C65 C 0.7371(9) 0.5447(3) 0.0438(7) 0.1969(16) Uani 1 1 d G U . . .
 H65 H 0.713244 0.568015 0.039485 0.236 Uiso 1 1 calc R U . . .
 C66 C 0.6871(6) 0.5144(5) 0.0394(5) 0.1978(16) Uani 1 1 d G U . . .
 C67 C 0.7221(9) 0.4803(4) 0.0457(7) 0.1970(16) Uani 1 1 d G U . . .
 H67 H 0.687905 0.459574 0.042624 0.236 Uiso 1 1 calc R U . . .
 O26 O 1.1157(8) 0.5844(3) 1.1207(7) 0.267(8) Uani 1 1 d D U . . .
 C92 C 1.1705(5) 0.5310(3) 1.0606(5) 0.320(3) Uani 1 1 d DG U . . .
 C93 C 1.1194(6) 0.5491(3) 1.1108(6) 0.320(3) Uani 1 1 d DG U . . .
 C94 C 1.0693(5) 0.5299(3) 1.1601(5) 0.321(3) Uani 1 1 d DG U . . .
 C95 C 1.0702(5) 0.4925(3) 1.1590(5) 0.320(3) Uani 1 1 d DG U . . .
 C96 C 1.1213(6) 0.4744(3) 1.1088(6) 0.320(3) Uani 1 1 d DG U . . .
 C91 C 1.1714(5) 0.4936(3) 1.0596(5) 0.320(3) Uani 1 1 d DG U . . .
 O22 O 1.0227(8) 0.7492(2) 0.7653(6) 0.156(4) Uani 1 1 d . U . . .
 F14 F 0.8880(7) 0.72601(19) 0.4450(5) 0.1979(18) Uani 1 1 d D U . . .
 C32 C 0.3300(4) 0.5103(4) 0.6495(5) 0.160(5) Uani 1 1 d G U . . .
 C31 C 0.3368(6) 0.5433(3) 0.6888(7) 0.143(5) Uani 1 1 d G U . . .
 H31 H 0.329018 0.564956 0.658823 0.171 Uiso 1 1 calc R U . . .
 C30 C 0.3549(6) 0.5446(3) 0.7718(7) 0.170(6) Uani 1 1 d G U . . .
 C29 C 0.3663(4) 0.5129(4) 0.8156(5) 0.137(3) Uani 1 1 d G U . . .
 H29 H 0.378650 0.513844 0.872338 0.165 Uiso 1 1 calc R U . . .
 C28 C 0.3595(5) 0.4799(3) 0.7764(7) 0.129(4) Uani 1 1 d G U . . .
 C33 C 0.3414(5) 0.4786(3) 0.6934(7) 0.152(6) Uani 1 1 d G U . . .
 H33 H 0.336748 0.456030 0.666551 0.183 Uiso 1 1 calc R U . . .
 C76 C 0.8664(8) 0.5870(3) 0.1262(5) 0.1960(15) Uani 1 1 d DG U . . .
 N17 N 0.9073(8) 0.6197(3) 0.1348(6) 0.1965(15) Uani 1 1 d G U . . .
 C77 C 0.9172(7) 0.6360(2) 0.2103(7) 0.1969(15) Uani 1 1 d G U . . .
 N18 N 0.8861(8) 0.6196(3) 0.2771(5) 0.176(4) Uani 1 1 d G U . . .
 C78 C 0.8451(7) 0.5869(3) 0.2685(6) 0.167(2) Uani 1 1 d G U . . .
 N16 N 0.8353(6) 0.5706(2) 0.1931(7) 0.165(4) Uani 1 1 d G U . . .
 C24 C 0.0772(6) 0.5425(3) 0.7996(7) 0.167(2) Uani 1 1 d G U . . .
 C23 C 0.0851(4) 0.5113(4) 0.8453(5) 0.164(3) Uani 1 1 d G U . . .
 H23 H 0.094676 0.512685 0.902352 0.197 Uiso 1 1 calc R U . . .
 C22 C 0.0790(5) 0.4779(3) 0.8076(7) 0.150(4) Uani 1 1 d G U . . .
 C27 C 0.0650(6) 0.4758(3) 0.7242(7) 0.156(4) Uani 1 1 d G U . . .
 H27 H 0.060795 0.452958 0.698431 0.188 Uiso 1 1 calc R U . . .
 C26 C 0.0570(5) 0.5071(3) 0.6784(5) 0.160(3) Uani 1 1 d DG U . . .
 C25 C 0.0631(6) 0.5404(3) 0.7161(7) 0.175(4) Uani 1 1 d G U . . .
 H25 H 0.057702 0.561812 0.684827 0.211 Uiso 1 1 calc R U . . .
 O12 O 0.8558(10) 0.5725(3) 0.0584(8) 0.1959(15) Uani 1 1 d . U . . .
 C2 C 0.9273(6) 0.2979(2) 0.9864(5) 0.1262(13) Uani 1 1 d G U . . .
 H2 H 0.905935 0.303660 1.036746 0.151 Uiso 1 1 calc R U . . .
 C1 C 1.0050(5) 0.3100(2) 0.9690(6) 0.1260(13) Uani 1 1 d G U . . .
 C6 C 1.0362(4) 0.3016(2) 0.8953(7) 0.1261(14) Uani 1 1 d G U . . .
 H6 H 1.089284 0.309857 0.883480 0.151 Uiso 1 1 calc R U . . .
 C5 C 0.9898(6) 0.2811(2) 0.8390(5) 0.1261(14) Uani 1 1 d G U . . .
 C4 C 0.9122(5) 0.2690(2) 0.8564(6) 0.1261(13) Uani 1 1 d G U . . .
 H4 H 0.880448 0.254974 0.817869 0.151 Uiso 1 1 calc R U . . .
 C3 C 0.8809(4) 0.2774(2) 0.9301(7) 0.1264(13) Uani 1 1 d G U . . .
 C61 C 1.0398(5) 0.66011(16) 1.0206(4) 0.100(3) Uani 1 1 d DG U . . .
 N26 N 1.0873(5) 0.6391(2) 1.0750(5) 0.142(4) Uani 1 1 d G U . . .
 C62 C 1.0823(6) 0.6018(2) 1.0708(6) 0.235(10) Uani 1 1 d DG U . . .
 N27 N 1.0297(7) 0.58554(16) 1.0122(6) 0.182(6) Uani 1 1 d G U . . .
 C63 C 0.9821(5) 0.60658(19) 0.9579(5) 0.121(5) Uani 1 1 d G U . . .
 N25 N 0.9872(4) 0.64386(18) 0.9621(4) 0.087(2) Uani 1 1 d G U . . .
 O13 O 0.9694(9) 0.3561(2) 0.2111(7) 0.2075(17) Uani 1 1 d . U . . .
 F19 F 0.3651(7) 0.3662(3) 1.0298(8) 0.227(2) Uani 1 1 d D U . . .
 F11 F 1.1388(7) 0.3580(2) 0.2783(6) 0.2139(19) Uani 1 1 d D U . . .
 C101 C 0.3826(8) 0.3418(2) 0.9857(6) 0.224(2) Uani 1 1 d DG U . . .
 C102 C 0.4547(7) 0.3220(3) 0.9838(5) 0.223(2) Uani 1 1 d DG U . . .
 C97 C 0.4611(6) 0.2949(2) 0.9266(5) 0.223(2) Uani 1 1 d G U . . .
 C98 C 0.3952(6) 0.2877(2) 0.8714(5) 0.223(2) Uani 1 1 d DG U . . .
 C99 C 0.3230(6) 0.3076(3) 0.8733(6) 0.224(2) Uani 1 1 d DG U . . .
 C100 C 0.3167(6) 0.3346(3) 0.9304(7) 0.223(2) Uani 1 1 d DG U . . .
 C73 C 0.7080(7) 0.4804(4) 0.3139(6) 0.148(4) Uani 1 1 d G U . . .
 H73 H 0.677866 0.458512 0.309341 0.177 Uiso 1 1 calc R U . . .
 C74 C 0.7932(7) 0.4796(3) 0.3274(5) 0.125(4) Uani 1 1 d G U . . .
 C75 C 0.8373(4) 0.5116(4) 0.3341(4) 0.128(3) Uani 1 1 d G U . . .
 H75 H 0.895465 0.511051 0.343277 0.154 Uiso 1 1 calc R U . . .
 C70 C 0.7963(8) 0.5443(3) 0.3274(7) 0.166(2) Uani 1 1 d G U . . .
 C71 C 0.7111(8) 0.5451(4) 0.3140(6) 0.172(5) Uani 1 1 d G U . . .
 H71 H 0.683101 0.567514 0.309377 0.206 Uiso 1 1 calc R U . . .
 C72 C 0.6670(4) 0.5131(5) 0.3072(4) 0.163(4) Uani 1 1 d G U . . .
 F18 F 0.2682(6) 0.3026(3) 0.8290(7) 0.226(2) Uani 1 1 d D U . . .
 O31 O 0.1306(6) 0.4974(4) 0.3547(8) 0.251(3) Uani 1 1 d D U . . .
 O14 O 0.3563(8) 0.4844(2) 0.1353(7) 0.303(8) Uani 1 1 d D U . . .
 N28 N 0.9835(4) 0.3778(2) 0.9631(5) 0.122(3) Uani 1 1 d G U . . .
 C16 C 1.0427(6) 0.36085(18) 1.0141(6) 0.151(5) Uani 1 1 d G U . . .
 N30 N 1.0971(5) 0.3813(2) 1.0634(5) 0.176(5) Uani 1 1 d G U . . .
 C17 C 1.0922(5) 0.4186(2) 1.0617(5) 0.203(7) Uani 1 1 d DG U . . .
 N29 N 1.0330(5) 0.43550(18) 1.0107(5) 0.156(5) Uani 1 1 d G U . . .
 C18 C 0.9787(4) 0.4151(2) 0.9615(5) 0.109(3) Uani 1 1 d G U . . .
 F15 F 1.1535(7) 0.68394(15) 0.4222(5) 0.2042(18) Uani 1 1 d D U . . .
 O32 O 0.2437(6) 0.6699(3) 0.9255(7) 0.221(2) Uani 1 1 d D U . . .
 C114 C 1.0527(4) 0.67430(2) 0.3171(3) 0.1997(15) Uani 1 1 d DG U . . .
 C109 C 0.9720(4) 0.67846(7) 0.2857(3) 0.1985(14) Uani 1 1 d DG U . . .
 C110 C 0.9153(4) 0.69638(11) 0.3301(4) 0.1983(15) Uani 1 1 d DG U . . .
 C111 C 0.9392(4) 0.71012(10) 0.4060(4) 0.1980(15) Uani 1 1 d DG U . . .
 C112 C 1.0199(5) 0.70596(7) 0.4374(3) 0.1983(15) Uani 1 1 d DG U . . .
 C113 C 1.0767(4) 0.68804(4) 0.3929(3) 0.1995(15) Uani 1 1 d DG U . . .
 O1 O 0.8053(5) 0.2650(2) 0.9533(6) 0.1274(12) Uani 1 1 d . U . . .
 F16 F 1.1097(6) 0.65642(16) 0.2729(5) 0.2047(18) Uani 1 1 d D U . . .
 C55 C 0.7416(4) 0.7432(2) 0.9136(4) 0.1580(17) Uani 1 1 d G U . . .
 N24 N 0.6629(4) 0.75579(17) 0.9252(4) 0.1585(18) Uani 1 1 d G U . . .
 C56 C 0.5958(4) 0.73270(18) 0.9156(3) 0.1584(18) Uani 1 1 d G U . . .
 N23 N 0.6075(4) 0.69697(18) 0.8944(5) 0.1581(18) Uani 1 1 d G U . . .
 C57 C 0.6862(4) 0.68433(18) 0.8828(7) 0.1576(18) Uani 1 1 d G U . . .
 N22 N 0.7532(4) 0.7074(2) 0.8925(5) 0.1577(18) Uani 1 1 d G U . . .
 F8 F 0.4081(6) 0.7673(3) 0.8110(7) 0.225(2) Uani 1 1 d D U . . .
 F5 F 0.2583(6) 0.7260(3) 0.8092(7) 0.226(2) Uani 1 1 d D U . . .
 O8 O 1.1318(6) 0.4371(4) 1.0977(6) 0.241(5) Uani 1 1 d . U . . .
 F21 F 1.2139(8) 0.4783(3) 1.0168(8) 0.320(3) Uani 1 1 d D U . . .
 F10 F 0.8514(8) 0.3253(2) 0.2988(6) 0.2099(19) Uani 1 1 d D U . . .
 O9 O 1.0506(9) 0.2987(2) 0.5138(7) 0.2062(17) Uani 1 1 d D U . . .
 F4 F 0.3219(7) 0.5505(4) 0.1943(8) 0.251(4) Uani 1 1 d D U . . .
 F22 F 1.0276(7) 0.4780(3) 1.2008(7) 0.321(3) Uani 1 1 d D U . . .
 F23 F 1.0291(8) 0.5470(3) 1.2010(8) 0.322(3) Uani 1 1 d D U . . .
 F24 F 1.2120(8) 0.5481(3) 1.0188(8) 0.322(3) Uani 1 1 d D U . . .
 F2 F 0.1881(14) 0.4356(5) 0.3118(12) 0.373(7) Uani 1 1 d D U . . .
 F3 F 0.2125(7) 0.5578(4) 0.3009(8) 0.238(4) Uani 1 1 d D U . . .
 F1 F 0.2992(12) 0.4281(5) 0.1971(13) 0.388(8) Uani 1 1 d D U . . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 O21 C49 1.372(11) . ?
 O21 C57 1.220(9) . ?
 N34 C13 1.3900 . ?
 N34 C15 1.3900 . ?
 C13 N36 1.3900 . ?
 C13 O3 1.220(10) . ?
 N36 C14 1.3900 . ?
 C14 N35 1.3900 . ?
 C14 O9 1.220(12) . ?
 N35 C15 1.3900 . ?
 C15 O6 1.254(10) . ?
 O20 C51 1.306(8) . ?
 O20 C63 1.273(8) . ?
 O5 C7 1.324(9) . ?
 O5 C18 1.253(8) . ?
 O3 C5 1.333(12) . ?
 O23 C45 1.369(10) . ?
 O23 C61 1.236(8) . ?
 F9 C86 1.219(13) . ?
 O18 C84 1.273(9) . ?
 O18 C74 1.377(11) . ?
 C7 C12 1.3900 . ?
 C7 C8 1.3900 . ?
 C12 H12 0.9500 . ?
 C12 C11 1.3900 . ?
 C11 C10 1.3900 . ?
 C11 O6 1.457(10) . ?
 C10 H10 0.9500 . ?
 C10 C9 1.3900 . ?
 C9 C8 1.3900 . ?
 C9 O4 1.382(10) . ?
 C8 H8 0.9500 . ?
 O24 C43 1.290(10) . ?
 O24 C55 1.303(10) . ?
 C45 C46 1.3900 . ?
 C45 C44 1.3900 . ?
 C46 H46 0.9500 . ?
 C46 C47 1.3900 . ?
 C47 C48 1.3900 . ?
 C47 O22 1.422(12) . ?
 C48 H48 0.9500 . ?
 C48 C43 1.3900 . ?
 C43 C44 1.3900 . ?
 C44 H44 0.9500 . ?
 O36 C36 1.263(9) . ?
 O36 C28 1.358(11) . ?
 C19 N31 1.3900 . ?
 C19 N33 1.3900 . ?
 C19 O1 1.190(8) . ?
 N31 C21 1.3900 . ?
 C21 N32 1.3900 . ?
 C21 O4 1.266(7) . ?
 N32 C20 1.3900 . ?
 C20 N33 1.3900 . ?
 C20 O7 1.189(9) . ?
 C84 N14 1.3900 . ?
 C84 N13 1.3900 . ?
 N14 C83 1.3900 . ?
 C83 N15 1.3900 . ?
 C83 O13 1.266(11) . ?
 N15 C82 1.3900 . ?
 C82 N13 1.3900 . ?
 C82 O10 1.270(11) . ?
 O17 C78 1.265(13) . ?
 O17 C70 1.272(13) . ?
 N6 C35 1.3900 . ?
 N6 C34 1.3900 . ?
 C35 N5 1.3900 . ?
 C35 O33 1.218(9) . ?
 N5 C36 1.3900 . ?
 C36 N4 1.3900 . ?
 N4 C34 1.3900 . ?
 C34 O28 1.249(10) . ?
 O16 C81 1.260(12) . ?
 O16 C72 1.422(12) . ?
 O19 C53 1.344(12) . ?
 O19 C60 1.225(9) . ?
 O29 C40 1.241(12) . ?
 O29 C26 1.368(12) . ?
 F7 C116 1.368(13) . ?
 O30 C37 1.239(11) . ?
 O30 C24 1.480(13) . ?
 F12 C90 1.285(13) . ?
 F13 C110 1.307(13) . ?
 O27 C59 1.279(10) . ?
 O27 C112 1.148(9) . ?
 C52 H52 0.9500 . ?
 C52 C53 1.3900 . ?
 C52 C51 1.3900 . ?
 C53 C54 1.3900 . ?
 C54 H54 0.9500 . ?
 C54 C49 1.3900 . ?
 C49 C50 1.3900 . ?
 C50 H50 0.9500 . ?
 C50 C51 1.3900 . ?
 O35 C41 1.229(10) . ?
 O35 C32 1.359(11) . ?
 O34 C39 1.174(10) . ?
 O34 C30 1.381(12) . ?
 C106 C105 1.3900 . ?
 C106 C107 1.3900 . ?
 C106 O31 1.334(14) . ?
 C105 C104 1.3900 . ?
 C105 F2 1.196(17) . ?
 C104 C103 1.3900 . ?
 C104 F1 1.277(15) . ?
 C103 C108 1.3900 . ?
 C103 O14 1.267(13) . ?
 C108 C107 1.3900 . ?
 C108 F4 1.260(15) . ?
 C107 F3 1.288(13) . ?
 F6 C117 1.319(14) . ?
 O10 C68 1.326(15) . ?
 O25 C115 1.197(11) . ?
 O25 C56 1.265(10) . ?
 O28 C22 1.302(12) . ?
 C59 N20 1.3900 . ?
 C59 N21 1.3900 . ?
 N20 C58 1.3900 . ?
 C58 N19 1.3900 . ?
 C58 O22 1.196(10) . ?
 N19 C60 1.3900 . ?
 C60 N21 1.3900 . ?
 O33 C100 1.456(13) . ?
 O15 C77 1.168(10) . ?
 O15 C109 1.417(13) . ?
 N10 C79 1.3900 . ?
 N10 C81 1.3900 . ?
 C79 N12 1.3900 . ?
 C79 O11 1.247(11) . ?
 N12 C80 1.3900 . ?
 C80 N11 1.3900 . ?
 C80 O14 1.374(14) . ?
 N11 C81 1.3900 . ?
 N1 C41 1.3900 . ?
 N1 C40 1.3900 . ?
 C41 N2 1.3900 . ?
 N2 C42 1.3900 . ?
 C42 N3 1.3900 . ?
 C42 O31 1.287(13) . ?
 N3 C40 1.3900 . ?
 C38 N8 1.3900 . ?
 C38 N9 1.3900 . ?
 C38 O32 1.256(11) . ?
 N8 C37 1.3900 . ?
 C37 N7 1.3900 . ?
 N7 C39 1.3900 . ?
 C39 N9 1.3900 . ?
 F20 C102 1.224(12) . ?
 C119 C118 1.3900 . ?
 C119 C120 1.3900 . ?
 C119 F5 1.474(13) . ?
 C118 C117 1.3900 . ?
 C118 O32 1.365(13) . ?
 C117 C116 1.3900 . ?
 C116 C115 1.3900 . ?
 C115 C120 1.3900 . ?
 C120 F8 1.559(14) . ?
 O11 C66 1.494(15) . ?
 C85 C90 1.3900 . ?
 C85 C86 1.3900 . ?
 C85 O9 1.376(14) . ?
 C90 C89 1.3900 . ?
 C89 C88 1.3900 . ?
 C89 F11 1.517(14) . ?
 C88 C87 1.3900 . ?
 C88 O13 1.388(14) . ?
 C87 C86 1.3900 . ?
 C87 F10 1.276(15) . ?
 O7 C97 1.408(11) . ?
 F17 C98 1.207(11) . ?
 O2 C1 1.360(11) . ?
 O2 C16 1.176(8) . ?
 C68 C69 1.3900 . ?
 C68 C67 1.3900 . ?
 C69 H69 0.9500 . ?
 C69 C64 1.3900 . ?
 C64 C65 1.3900 . ?
 C64 O12 1.294(15) . ?
 C65 H65 0.9500 . ?
 C65 C66 1.3900 . ?
 C66 C67 1.3900 . ?
 C67 H67 0.9500 . ?
 O26 C93 1.322(12) . ?
 O26 C62 1.158(9) . ?
 C92 C93 1.3900 . ?
 C92 C91 1.3900 . ?
 C92 F24 1.185(16) . ?
 C93 C94 1.3900 . ?
 C94 C95 1.3900 . ?
 C94 F23 1.163(15) . ?
 C95 C96 1.3900 . ?
 C95 F22 1.146(14) . ?
 C96 C91 1.3900 . ?
 C96 O8 1.411(14) . ?
 C91 F21 1.170(15) . ?
 F14 C111 1.239(12) . ?
 C32 C31 1.3900 . ?
 C32 C33 1.3900 . ?
 C31 H31 0.9500 . ?
 C31 C30 1.3900 . ?
 C30 C29 1.3900 . ?
 C29 H29 0.9500 . ?
 C29 C28 1.3900 . ?
 C28 C33 1.3900 . ?
 C33 H33 0.9500 . ?
 C76 N17 1.3900 . ?
 C76 N16 1.3900 . ?
 C76 O12 1.248(14) . ?
 N17 C77 1.3900 . ?
 C77 N18 1.3900 . ?
 N18 C78 1.3900 . ?
 C78 N16 1.3900 . ?
 C24 C23 1.3900 . ?
 C24 C25 1.3900 . ?
 C23 H23 0.9500 . ?
 C23 C22 1.3900 . ?
 C22 C27 1.3900 . ?
 C27 H27 0.9500 . ?
 C27 C26 1.3900 . ?
 C26 C25 1.3900 . ?
 C25 H25 0.9500 . ?
 C2 H2 0.9500 . ?
 C2 C1 1.3900 . ?
 C2 C3 1.3900 . ?
 C1 C6 1.3900 . ?
 C6 H6 0.9500 . ?
 C6 C5 1.3900 . ?
 C5 C4 1.3900 . ?
 C4 H4 0.9500 . ?
 C4 C3 1.3900 . ?
 C3 O1 1.392(9) . ?
 C61 N26 1.3900 . ?
 C61 N25 1.3900 . ?
 N26 C62 1.3900 . ?
 C62 N27 1.3900 . ?
 N27 C63 1.3900 . ?
 C63 N25 1.3900 . ?
 F19 C101 1.211(12) . ?
 C101 C102 1.3900 . ?
 C101 C100 1.3900 . ?
 C102 C97 1.3900 . ?
 C97 C98 1.3900 . ?
 C98 C99 1.3900 . ?
 C99 C100 1.3900 . ?
 C99 F18 1.133(12) . ?
 C73 H73 0.9500 . ?
 C73 C74 1.3900 . ?
 C73 C72 1.3900 . ?
 C74 C75 1.3900 . ?
 C75 H75 0.9500 . ?
 C75 C70 1.3900 . ?
 C70 C71 1.3900 . ?
 C71 H71 0.9500 . ?
 C71 C72 1.3900 . ?
 N28 C16 1.3900 . ?
 N28 C18 1.3900 . ?
 C16 N30 1.3900 . ?
 N30 C17 1.3900 . ?
 C17 N29 1.3900 . ?
 C17 O8 1.092(11) . ?
 N29 C18 1.3900 . ?
 F15 C113 1.321(12) . ?
 C114 C109 1.3900 . ?
 C114 C113 1.3900 . ?
 C114 F16 1.389(11) . ?
 C109 C110 1.3900 . ?
 C110 C111 1.3900 . ?
 C111 C112 1.3900 . ?
 C112 C113 1.3900 . ?
 C55 N24 1.3900 . ?
 C55 N22 1.3900 . ?
 N24 C56 1.3900 . ?
 C56 N23 1.3900 . ?
 N23 C57 1.3900 . ?
 C57 N22 1.3900 . ?

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
 C57 O21 C49 110.8(8) . . ?
 C13 N34 C15 120.0 . . ?
 N34 C13 N36 120.0 . . ?
 O3 C13 N34 122.9(9) . . ?
 O3 C13 N36 116.3(9) . . ?
 C13 N36 C14 120.0 . . ?
 N36 C14 N35 120.0 . . ?
 O9 C14 N36 114.6(10) . . ?
 O9 C14 N35 125.2(10) . . ?
 C15 N35 C14 120.0 . . ?
 N35 C15 N34 120.0 . . ?
 O6 C15 N34 129.8(8) . . ?
 O6 C15 N35 110.0(8) . . ?
 C63 O20 C51 119.5(6) . . ?
 C18 O5 C7 114.4(6) . . ?
 C13 O3 C5 114.0(8) . . ?
 C61 O23 C45 116.8(7) . . ?
 C84 O18 C74 116.7(8) . . ?
 O5 C7 C12 122.4(7) . . ?
 O5 C7 C8 117.3(7) . . ?
 C12 C7 C8 120.0 . . ?
 C7 C12 H12 120.0 . . ?
 C7 C12 C11 120.0 . . ?
 C11 C12 H12 120.0 . . ?
 C12 C11 C10 120.0 . . ?
 C12 C11 O6 118.5(8) . . ?
 C10 C11 O6 121.5(8) . . ?
 C11 C10 H10 120.0 . . ?
 C9 C10 C11 120.0 . . ?
 C9 C10 H10 120.0 . . ?
 C10 C9 C8 120.0 . . ?
 O4 C9 C10 112.3(8) . . ?
 O4 C9 C8 127.6(8) . . ?
 C7 C8 H8 120.0 . . ?
 C9 C8 C7 120.0 . . ?
 C9 C8 H8 120.0 . . ?
 C43 O24 C55 118.2(7) . . ?
 O23 C45 C46 116.2(9) . . ?
 O23 C45 C44 123.8(8) . . ?
 C46 C45 C44 120.0 . . ?
 C45 C46 H46 120.0 . . ?
 C47 C46 C45 120.0 . . ?
 C47 C46 H46 120.0 . . ?
 C46 C47 C48 120.0 . . ?
 C46 C47 O22 116.4(9) . . ?
 C48 C47 O22 123.6(9) . . ?
 C47 C48 H48 120.0 . . ?
 C43 C48 C47 120.0 . . ?
 C43 C48 H48 120.0 . . ?
 O24 C43 C48 114.1(10) . . ?
 O24 C43 C44 125.9(10) . . ?
 C48 C43 C44 120.0 . . ?
 C45 C44 H44 120.0 . . ?
 C43 C44 C45 120.0 . . ?
 C43 C44 H44 120.0 . . ?
 C36 O36 C28 114.4(8) . . ?
 N31 C19 N33 120.0 . . ?
 O1 C19 N31 123.6(6) . . ?
 O1 C19 N33 115.6(6) . . ?
 C21 N31 C19 120.0 . . ?
 N31 C21 N32 120.0 . . ?
 O4 C21 N31 122.1(5) . . ?
 O4 C21 N32 117.0(5) . . ?
 C20 N32 C21 120.0 . . ?
 N33 C20 N32 120.0 . . ?
 O7 C20 N32 117.3(5) . . ?
 O7 C20 N33 122.7(5) . . ?
 C20 N33 C19 120.0 . . ?
 C15 O6 C11 108.8(8) . . ?
 O18 C84 N14 121.8(7) . . ?
 O18 C84 N13 117.5(8) . . ?
 N14 C84 N13 120.0 . . ?
 C83 N14 C84 120.0 . . ?
 N14 C83 N15 120.0 . . ?
 O13 C83 N14 120.8(10) . . ?
 O13 C83 N15 118.7(9) . . ?
 C82 N15 C83 120.0 . . ?
 N13 C82 N15 120.0 . . ?
 O10 C82 N15 116.0(9) . . ?
 O10 C82 N13 124.0(9) . . ?
 C82 N13 C84 120.0 . . ?
 C78 O17 C70 107.5(11) . . ?
 C35 N6 C34 120.0 . . ?
 N6 C35 N5 120.0 . . ?
 O33 C35 N6 114.8(7) . . ?
 O33 C35 N5 125.2(7) . . ?
 C35 N5 C36 120.0 . . ?
 O36 C36 N5 116.7(7) . . ?
 O36 C36 N4 123.1(7) . . ?
 N4 C36 N5 120.0 . . ?
 C36 N4 C34 120.0 . . ?
 N4 C34 N6 120.0 . . ?
 O28 C34 N6 115.6(8) . . ?
 O28 C34 N4 123.4(8) . . ?
 C81 O16 C72 108.4(10) . . ?
 C60 O19 C53 121.1(9) . . ?
 C40 O29 C26 107.9(8) . . ?
 C37 O30 C24 112.9(9) . . ?
 C21 O4 C9 116.6(7) . . ?
 C112 O27 C59 136.4(7) . . ?
 C53 C52 H52 120.0 . . ?
 C53 C52 C51 120.0 . . ?
 C51 C52 H52 120.0 . . ?
 O19 C53 C52 123.0(9) . . ?
 O19 C53 C54 117.0(8) . . ?
 C54 C53 C52 120.0 . . ?
 C53 C54 H54 120.0 . . ?
 C53 C54 C49 120.0 . . ?
 C49 C54 H54 120.0 . . ?
 O21 C49 C54 127.7(9) . . ?
 O21 C49 C50 112.2(9) . . ?
 C50 C49 C54 120.0 . . ?
 C49 C50 H50 120.0 . . ?
 C51 C50 C49 120.0 . . ?
 C51 C50 H50 120.0 . . ?
 O20 C51 C52 116.4(8) . . ?
 O20 C51 C50 123.6(8) . . ?
 C50 C51 C52 120.0 . . ?
 C41 O35 C32 114.7(11) . . ?
 C39 O34 C30 114.7(10) . . ?
 C105 C106 C107 120.0 . . ?
 O31 C106 C105 119.5(17) . . ?
 O31 C106 C107 120.1(17) . . ?
 C106 C105 C104 120.0 . . ?
 F2 C105 C106 117(2) . . ?
 F2 C105 C104 123(2) . . ?
 C105 C104 C103 120.0 . . ?
 F1 C104 C105 122.2(18) . . ?
 F1 C104 C103 117.8(18) . . ?
 C108 C103 C104 120.0 . . ?
 O14 C103 C104 115.4(16) . . ?
 O14 C103 C108 124.1(16) . . ?
 C103 C108 C107 120.0 . . ?
 F4 C108 C103 118.9(18) . . ?
 F4 C108 C107 121.0(18) . . ?
 C108 C107 C106 120.0 . . ?
 F3 C107 C106 124.0(17) . . ?
 F3 C107 C108 116.0(17) . . ?
 C82 O10 C68 116.9(11) . . ?
 C115 O25 C56 127.4(5) . . ?
 C34 O28 C22 117.5(10) . . ?
 O27 C59 N20 131.5(7) . . ?
 O27 C59 N21 108.5(7) . . ?
 N20 C59 N21 120.0 . . ?
 C59 N20 C58 120.0 . . ?
 N19 C58 N20 120.0 . . ?
 O22 C58 N20 113.4(8) . . ?
 O22 C58 N19 126.4(8) . . ?
 C58 N19 C60 120.0 . . ?
 O19 C60 N19 118.2(8) . . ?
 O19 C60 N21 120.6(8) . . ?
 N21 C60 N19 120.0 . . ?
 C60 N21 C59 120.0 . . ?
 C35 O33 C100 113.9(6) . . ?
 C77 O15 C109 113.8(8) . . ?
 C79 N10 C81 120.0 . . ?
 N10 C79 N12 120.0 . . ?
 O11 C79 N10 131.1(8) . . ?
 O11 C79 N12 108.9(8) . . ?
 C79 N12 C80 120.0 . . ?
 N11 C80 N12 120.0 . . ?
 O14 C80 N12 119.99(7) . . ?
 O14 C80 N11 120.01(7) . . ?
 C80 N11 C81 120.0 . . ?
 O16 C81 N10 124.9(8) . . ?
 O16 C81 N11 111.8(9) . . ?
 N11 C81 N10 120.0 . . ?
 C41 N1 C40 120.0 . . ?
 O35 C41 N1 120.2(10) . . ?
 O35 C41 N2 116.9(10) . . ?
 N2 C41 N1 120.0 . . ?
 C41 N2 C42 120.0 . . ?
 N2 C42 N3 120.0 . . ?
 O31 C42 N2 118.5(6) . . ?
 O31 C42 N3 117.8(6) . . ?
 C40 N3 C42 120.0 . . ?
 O29 C40 N1 127.2(8) . . ?
 O29 C40 N3 112.6(8) . . ?
 N3 C40 N1 120.0 . . ?
 N8 C38 N9 120.0 . . ?
 O32 C38 N8 118.8(5) . . ?
 O32 C38 N9 119.6(5) . . ?
 C38 N8 C37 120.0 . . ?
 O30 C37 N8 113.0(8) . . ?
 O30 C37 N7 125.5(8) . . ?
 N8 C37 N7 120.0 . . ?
 C39 N7 C37 120.0 . . ?
 O34 C39 N7 124.8(8) . . ?
 O34 C39 N9 115.2(8) . . ?
 N7 C39 N9 120.0 . . ?
 C39 N9 C38 120.0 . . ?
 C118 C119 C120 120.0 . . ?
 C118 C119 F5 121.6(4) . . ?
 C120 C119 F5 118.4(4) . . ?
 C119 C118 C117 120.0 . . ?
 O32 C118 C119 120.8(5) . . ?
 O32 C118 C117 119.2(5) . . ?
 F6 C117 C118 120.2(5) . . ?
 F6 C117 C116 119.8(5) . . ?
 C118 C117 C116 120.0 . . ?
 F7 C116 C117 121.4(5) . . ?
 F7 C116 C115 118.6(5) . . ?
 C115 C116 C117 120.0 . . ?
 O25 C115 C116 122.1(7) . . ?
 O25 C115 C120 117.9(7) . . ?
 C120 C115 C116 120.0 . . ?
 C119 C120 F8 120.4(4) . . ?
 C115 C120 C119 120.0 . . ?
 C115 C120 F8 119.6(4) . . ?
 C79 O11 C66 105.4(10) . . ?
 C90 C85 C86 120.0 . . ?
 O9 C85 C90 111.6(9) . . ?
 O9 C85 C86 128.4(9) . . ?
 F12 C90 C85 122.0(7) . . ?
 F12 C90 C89 118.0(7) . . ?
 C85 C90 C89 120.0 . . ?
 C90 C89 F11 119.0(4) . . ?
 C88 C89 C90 120.0 . . ?
 C88 C89 F11 121.0(4) . . ?
 C87 C88 C89 120.0 . . ?
 O13 C88 C89 121.9(9) . . ?
 O13 C88 C87 118.1(9) . . ?
 C88 C87 C86 120.0 . . ?
 F10 C87 C88 122.6(7) . . ?
 F10 C87 C86 117.4(7) . . ?
 F9 C86 C85 120.0(8) . . ?
 F9 C86 C87 120.0(8) . . ?
 C87 C86 C85 120.0 . . ?
 C20 O7 C97 124.8(6) . . ?
 C16 O2 C1 112.3(8) . . ?
 O10 C68 C69 118.4(14) . . ?
 O10 C68 C67 121.5(14) . . ?
 C69 C68 C67 120.0 . . ?
 C68 C69 H69 120.0 . . ?
 C64 C69 C68 120.0 . . ?
 C64 C69 H69 120.0 . . ?
 C69 C64 C65 120.0 . . ?
 O12 C64 C69 130.7(14) . . ?
 O12 C64 C65 109.3(14) . . ?
 C64 C65 H65 120.0 . . ?
 C66 C65 C64 120.0 . . ?
 C66 C65 H65 120.0 . . ?
 C65 C66 O11 143.1(12) . . ?
 C65 C66 C67 120.0 . . ?
 C67 C66 O11 96.8(12) . . ?
 C68 C67 H67 120.0 . . ?
 C66 C67 C68 120.0 . . ?
 C66 C67 H67 120.0 . . ?
 C62 O26 C93 119.3(8) . . ?
 C93 C92 C91 120.0 . . ?
 F24 C92 C93 118.5(8) . . ?
 F24 C92 C91 121.5(8) . . ?
 O26 C93 C92 126.0(9) . . ?
 O26 C93 C94 113.9(9) . . ?
 C94 C93 C92 120.0 . . ?
 C93 C94 C95 120.0 . . ?
 F23 C94 C93 115.8(9) . . ?
 F23 C94 C95 124.2(9) . . ?
 C94 C95 C96 120.0 . . ?
 F22 C95 C94 117.0(8) . . ?
 F22 C95 C96 123.0(8) . . ?
 C95 C96 O8 129.6(9) . . ?
 C91 C96 C95 120.0 . . ?
 C91 C96 O8 110.4(9) . . ?
 C96 C91 C92 120.0 . . ?
 F21 C91 C92 120.0(8) . . ?
 F21 C91 C96 120.0(8) . . ?
 C58 O22 C47 114.0(8) . . ?
 O35 C32 C31 116.0(11) . . ?
 O35 C32 C33 124.0(11) . . ?
 C31 C32 C33 120.0 . . ?
 C32 C31 H31 120.0 . . ?
 C32 C31 C30 120.0 . . ?
 C30 C31 H31 120.0 . . ?
 O34 C30 C31 125.7(10) . . ?
 O34 C30 C29 114.3(10) . . ?
 C31 C30 C29 120.0 . . ?
 C30 C29 H29 120.0 . . ?
 C28 C29 C30 120.0 . . ?
 C28 C29 H29 120.0 . . ?
 O36 C28 C29 130.9(10) . . ?
 O36 C28 C33 109.1(10) . . ?
 C33 C28 C29 120.0 . . ?
 C32 C33 H33 120.0 . . ?
 C28 C33 C32 120.0 . . ?
 C28 C33 H33 120.0 . . ?
 N17 C76 N16 120.0 . . ?
 O12 C76 N17 120.4(11) . . ?
 O12 C76 N16 119.5(11) . . ?
 C76 N17 C77 120.0 . . ?
 O15 C77 N17 113.4(11) . . ?
 O15 C77 N18 126.3(11) . . ?
 N18 C77 N17 120.0 . . ?
 C78 N18 C77 120.0 . . ?
 O17 C78 N18 109.9(10) . . ?
 O17 C78 N16 130.1(10) . . ?
 N18 C78 N16 120.0 . . ?
 C78 N16 C76 120.0 . . ?
 C23 C24 O30 116.5(10) . . ?
 C23 C24 C25 120.0 . . ?
 C25 C24 O30 123.5(10) . . ?
 C24 C23 H23 120.0 . . ?
 C24 C23 C22 120.0 . . ?
 C22 C23 H23 120.0 . . ?
 O28 C22 C23 123.0(11) . . ?
 O28 C22 C27 117.0(11) . . ?
 C27 C22 C23 120.0 . . ?
 C22 C27 H27 120.0 . . ?
 C22 C27 C26 120.0 . . ?
 C26 C27 H27 120.0 . . ?
 O29 C26 C27 137.2(10) . . ?
 O29 C26 C25 102.6(10) . . ?
 C25 C26 C27 120.0 . . ?
 C24 C25 H25 120.0 . . ?
 C26 C25 C24 120.0 . . ?
 C26 C25 H25 120.0 . . ?
 C76 O12 C64 118.0(13) . . ?
 C1 C2 H2 120.0 . . ?
 C1 C2 C3 120.0 . . ?
 C3 C2 H2 120.0 . . ?
 O2 C1 C2 117.1(9) . . ?
 O2 C1 C6 122.9(9) . . ?
 C6 C1 C2 120.0 . . ?
 C1 C6 H6 120.0 . . ?
 C1 C6 C5 120.0 . . ?
 C5 C6 H6 120.0 . . ?
 O3 C5 C6 117.6(9) . . ?
 O3 C5 C4 122.4(9) . . ?
 C6 C5 C4 120.0 . . ?
 C5 C4 H4 120.0 . . ?
 C5 C4 C3 120.0 . . ?
 C3 C4 H4 120.0 . . ?
 C2 C3 O1 116.6(9) . . ?
 C4 C3 C2 120.0 . . ?
 C4 C3 O1 123.4(9) . . ?
 O23 C61 N26 118.7(6) . . ?
 O23 C61 N25 121.1(6) . . ?
 N26 C61 N25 120.0 . . ?
 C61 N26 C62 120.0 . . ?
 O26 C62 N26 119.9(7) . . ?
 O26 C62 N27 119.7(7) . . ?
 N26 C62 N27 120.0 . . ?
 C62 N27 C63 120.0 . . ?
 O20 C63 N27 120.1(5) . . ?
 O20 C63 N25 119.7(5) . . ?
 N25 C63 N27 120.0 . . ?
 C63 N25 C61 120.0 . . ?
 C83 O13 C88 115.5(8) . . ?
 F19 C101 C102 130.0(11) . . ?
 F19 C101 C100 110.0(11) . . ?
 C102 C101 C100 120.0 . . ?
 F20 C102 C101 118.1(9) . . ?
 F20 C102 C97 121.9(9) . . ?
 C101 C102 C97 120.0 . . ?
 C102 C97 O7 121.4(5) . . ?
 C98 C97 O7 118.6(5) . . ?
 C98 C97 C102 120.0 . . ?
 F17 C98 C97 117.4(9) . . ?
 F17 C98 C99 122.6(9) . . ?
 C99 C98 C97 120.0 . . ?
 C100 C99 C98 120.0 . . ?
 F18 C99 C98 122.0(11) . . ?
 F18 C99 C100 118.0(11) . . ?
 C101 C100 O33 127.2(10) . . ?
 C99 C100 O33 112.8(10) . . ?
 C99 C100 C101 120.0 . . ?
 C74 C73 H73 120.0 . . ?
 C74 C73 C72 120.0 . . ?
 C72 C73 H73 120.0 . . ?
 O18 C74 C73 122.5(11) . . ?
 O18 C74 C75 117.4(11) . . ?
 C75 C74 C73 120.0 . . ?
 C74 C75 H75 120.0 . . ?
 C74 C75 C70 120.0 . . ?
 C70 C75 H75 120.0 . . ?
 O17 C70 C75 129.6(12) . . ?
 O17 C70 C71 110.3(12) . . ?
 C71 C70 C75 120.0 . . ?
 C70 C71 H71 120.0 . . ?
 C70 C71 C72 120.0 . . ?
 C72 C71 H71 120.0 . . ?
 C73 C72 O16 119.1(14) . . ?
 C71 C72 O16 120.3(14) . . ?
 C71 C72 C73 120.0 . . ?
 C42 O31 C106 116.4(10) . . ?
 C103 O14 C80 118.7(10) . . ?
 C16 N28 C18 120.0 . . ?
 O2 C16 N28 126.0(7) . . ?
 O2 C16 N30 113.5(8) . . ?
 N30 C16 N28 120.0 . . ?
 C16 N30 C17 120.0 . . ?
 N30 C17 N29 120.0 . . ?
 O8 C17 N30 125.9(9) . . ?
 O8 C17 N29 114.1(9) . . ?
 C18 N29 C17 120.0 . . ?
 O5 C18 N28 121.5(6) . . ?
 O5 C18 N29 118.4(6) . . ?
 N29 C18 N28 120.0 . . ?
 C38 O32 C118 121.0(6) . . ?
 C109 C114 C113 120.0 . . ?
 F16 C114 C109 120.3(4) . . ?
 F16 C114 C113 119.7(4) . . ?
 C114 C109 O15 120.8(4) . . ?
 C110 C109 O15 119.2(4) . . ?
 C110 C109 C114 120.0 . . ?
 F13 C110 C109 119.0(4) . . ?
 F13 C110 C111 121.0(4) . . ?
 C109 C110 C111 120.0 . . ?
 F14 C111 C110 119.3(5) . . ?
 F14 C111 C112 120.7(5) . . ?
 C110 C111 C112 120.0 . . ?
 O27 C112 C111 121.2(5) . . ?
 O27 C112 C113 118.8(5) . . ?
 C111 C112 C113 120.0 . . ?
 F15 C113 C114 119.5(4) . . ?
 F15 C113 C112 120.5(4) . . ?
 C112 C113 C114 120.0 . . ?
 C19 O1 C3 115.7(6) . . ?
 O24 C55 N24 121.3(6) . . ?
 O24 C55 N22 116.6(6) . . ?
 N24 C55 N22 120.0 . . ?
 C55 N24 C56 120.0 . . ?
 O25 C56 N24 119.8(2) . . ?
 O25 C56 N23 120.2(2) . . ?
 N23 C56 N24 120.0 . . ?
 C56 N23 C57 120.0 . . ?
 O21 C57 N23 112.1(6) . . ?
 O21 C57 N22 126.6(7) . . ?
 N23 C57 N22 120.0 . . ?
 C57 N22 C55 120.0 . . ?
 C17 O8 C96 128.1(8) . . ?
 C14 O9 C85 120.3(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
 O21 C49 C50 C51 175.5(6) . . . . ?
 O21 C57 N22 C55 165.9(12) . . . . ?
 N34 C13 N36 C14 0.0 . . . . ?
 N34 C13 O3 C5 -4.5(15) . . . . ?
 N34 C15 O6 C11 2.2(13) . . . . ?
 C13 N34 C15 N35 0.0 . . . . ?
 C13 N34 C15 O6 174.8(12) . . . . ?
 C13 N36 C14 N35 0.0 . . . . ?
 C13 N36 C14 O9 175.3(14) . . . . ?
 C13 O3 C5 C6 -87.7(11) . . . . ?
 C13 O3 C5 C4 94.7(10) . . . . ?
 N36 C13 O3 C5 -174.0(8) . . . . ?
 N36 C14 N35 C15 0.0 . . . . ?
 N36 C14 O9 C85 166.4(9) . . . . ?
 C14 N35 C15 N34 0.0 . . . . ?
 C14 N35 C15 O6 -175.8(9) . . . . ?
 N35 C14 O9 C85 -18.6(19) . . . . ?
 N35 C15 O6 C11 177.4(7) . . . . ?
 C15 N34 C13 N36 0.0 . . . . ?
 C15 N34 C13 O3 -169.1(12) . . . . ?
 O20 C63 N25 C61 175.4(10) . . . . ?
 O5 C7 C12 C11 -173.6(6) . . . . ?
 O5 C7 C8 C9 173.9(6) . . . . ?
 O3 C13 N36 C14 169.8(11) . . . . ?
 O3 C5 C4 C3 177.5(7) . . . . ?
 O23 C45 C46 C47 -177.7(6) . . . . ?
 O23 C45 C44 C43 177.5(6) . . . . ?
 O23 C61 N26 C62 -174.4(10) . . . . ?
 O23 C61 N25 C63 174.3(10) . . . . ?
 O18 C84 N14 C83 170.2(11) . . . . ?
 O18 C84 N13 C82 -170.6(10) . . . . ?
 O18 C74 C75 C70 -176.5(9) . . . . ?
 C7 O5 C18 N28 -4.6(11) . . . . ?
 C7 O5 C18 N29 171.4(6) . . . . ?
 C7 C12 C11 C10 0.0 . . . . ?
 C7 C12 C11 O6 178.0(6) . . . . ?
 C12 C7 C8 C9 0.0 . . . . ?
 C12 C11 C10 C9 0.0 . . . . ?
 C12 C11 O6 C15 81.5(8) . . . . ?
 C11 C10 C9 C8 0.0 . . . . ?
 C11 C10 C9 O4 -176.2(6) . . . . ?
 C10 C11 O6 C15 -100.6(9) . . . . ?
 C10 C9 C8 C7 0.0 . . . . ?
 C10 C9 O4 C21 85.7(9) . . . . ?
 C8 C7 C12 C11 0.0 . . . . ?
 C8 C9 O4 C21 -90.1(9) . . . . ?
 O24 C43 C44 C45 -179.0(7) . . . . ?
 O24 C55 N24 C56 -163.2(9) . . . . ?
 O24 C55 N22 C57 163.9(8) . . . . ?
 C45 O23 C61 N26 -177.9(8) . . . . ?
 C45 O23 C61 N25 7.8(13) . . . . ?
 C45 C46 C47 C48 0.0 . . . . ?
 C45 C46 C47 O22 -179.8(6) . . . . ?
 C46 C45 C44 C43 0.0 . . . . ?
 C46 C47 C48 C43 0.0 . . . . ?
 C46 C47 O22 C58 99.1(11) . . . . ?
 C47 C48 C43 O24 179.1(6) . . . . ?
 C47 C48 C43 C44 0.0 . . . . ?
 C48 C47 O22 C58 -80.7(11) . . . . ?
 C48 C43 C44 C45 0.0 . . . . ?
 C43 O24 C55 N24 177.1(9) . . . . ?
 C43 O24 C55 N22 13.4(14) . . . . ?
 C44 C45 C46 C47 0.0 . . . . ?
 O36 C36 N4 C34 -174.8(11) . . . . ?
 O36 C28 C33 C32 179.9(8) . . . . ?
 C19 N31 C21 N32 0.0 . . . . ?
 C19 N31 C21 O4 168.8(9) . . . . ?
 N31 C19 N33 C20 0.0 . . . . ?
 N31 C19 O1 C3 0.4(13) . . . . ?
 N31 C21 N32 C20 0.0 . . . . ?
 N31 C21 O4 C9 10.9(12) . . . . ?
 C21 N32 C20 N33 0.0 . . . . ?
 C21 N32 C20 O7 -179.0(9) . . . . ?
 N32 C21 O4 C9 -180.0(8) . . . . ?
 N32 C20 N33 C19 0.0 . . . . ?
 N32 C20 O7 C97 -29.3(11) . . . . ?
 C20 O7 C97 C102 -56.3(9) . . . . ?
 C20 O7 C97 C98 124.3(9) . . . . ?
 N33 C19 N31 C21 0.0 . . . . ?
 N33 C19 O1 C3 170.1(8) . . . . ?
 N33 C20 O7 C97 151.8(6) . . . . ?
 O6 C11 C10 C9 -177.9(6) . . . . ?
 C84 O18 C74 C73 93.3(10) . . . . ?
 C84 O18 C74 C75 -90.3(11) . . . . ?
 C84 N14 C83 N15 0.0 . . . . ?
 C84 N14 C83 O13 171.6(13) . . . . ?
 N14 C84 N13 C82 0.0 . . . . ?
 N14 C83 N15 C82 0.0 . . . . ?
 N14 C83 O13 C88 8.8(16) . . . . ?
 C83 N15 C82 N13 0.0 . . . . ?
 C83 N15 C82 O10 179.8(13) . . . . ?
 N15 C83 O13 C88 -179.5(9) . . . . ?
 N15 C82 N13 C84 0.0 . . . . ?
 N15 C82 O10 C68 -176.8(12) . . . . ?
 C82 O10 C68 C69 84.9(16) . . . . ?
 C82 O10 C68 C67 -96.5(14) . . . . ?
 N13 C84 N14 C83 0.0 . . . . ?
 N13 C82 O10 C68 3(2) . . . . ?
 O17 C78 N16 C76 -177.4(13) . . . . ?
 O17 C70 C71 C72 -176.0(11) . . . . ?
 N6 C35 N5 C36 0.0 . . . . ?
 N6 C35 O33 C100 -176.4(9) . . . . ?
 N6 C34 O28 C22 -173.8(10) . . . . ?
 C35 N6 C34 N4 0.0 . . . . ?
 C35 N6 C34 O28 169.1(11) . . . . ?
 C35 N5 C36 O36 175.1(10) . . . . ?
 C35 N5 C36 N4 0.0 . . . . ?
 C35 O33 C100 C101 73.4(12) . . . . ?
 C35 O33 C100 C99 -106.4(12) . . . . ?
 N5 C35 O33 C100 6.8(18) . . . . ?
 N5 C36 N4 C34 0.0 . . . . ?
 C36 O36 C28 C29 88.5(12) . . . . ?
 C36 O36 C28 C33 -91.3(10) . . . . ?
 C36 N4 C34 N6 0.0 . . . . ?
 C36 N4 C34 O28 -168.2(12) . . . . ?
 N4 C34 O28 C22 -5.1(17) . . . . ?
 C34 N6 C35 N5 0.0 . . . . ?
 C34 N6 C35 O33 -177.0(12) . . . . ?
 C34 O28 C22 C23 -87.6(14) . . . . ?
 C34 O28 C22 C27 90.6(12) . . . . ?
 O19 C53 C54 C49 -178.9(7) . . . . ?
 O19 C60 N21 C59 -167.0(10) . . . . ?
 O29 C26 C25 C24 176.4(7) . . . . ?
 F7 C116 C115 O25 1.5(4) . . . . ?
 F7 C116 C115 C120 -178.8(4) . . . . ?
 O30 C37 N7 C39 -165.4(13) . . . . ?
 O30 C24 C23 C22 -179.7(9) . . . . ?
 O30 C24 C25 C26 179.7(9) . . . . ?
 O4 C9 C8 C7 175.5(7) . . . . ?
 O4 C21 N32 C20 -169.3(9) . . . . ?
 F12 C90 C89 C88 179.9(3) . . . . ?
 F12 C90 C89 F11 -0.3(3) . . . . ?
 F13 C110 C111 F14 0.05(8) . . . . ?
 F13 C110 C111 C112 -179.98(6) . . . . ?
 O27 C59 N20 C58 -176.2(12) . . . . ?
 O27 C59 N21 C60 177.0(9) . . . . ?
 O27 C112 C113 F15 -0.01(6) . . . . ?
 O27 C112 C113 C114 180.0 . . . . ?
 C52 C53 C54 C49 0.0 . . . . ?
 C53 O19 C60 N19 5.6(15) . . . . ?
 C53 O19 C60 N21 172.8(9) . . . . ?
 C53 C52 C51 O20 180.0(6) . . . . ?
 C53 C52 C51 C50 0.0 . . . . ?
 C53 C54 C49 O21 -174.8(7) . . . . ?
 C53 C54 C49 C50 0.0 . . . . ?
 C54 C49 C50 C51 0.0 . . . . ?
 C49 O21 C57 N23 166.8(8) . . . . ?
 C49 O21 C57 N22 -0.1(15) . . . . ?
 C49 C50 C51 O20 -180.0(6) . . . . ?
 C49 C50 C51 C52 0.0 . . . . ?
 C51 O20 C63 N27 176.8(8) . . . . ?
 C51 O20 C63 N25 1.5(14) . . . . ?
 C51 C52 C53 O19 178.8(7) . . . . ?
 C51 C52 C53 C54 0.0 . . . . ?
 O35 C41 N2 C42 -160.8(11) . . . . ?
 O35 C32 C31 C30 -176.7(7) . . . . ?
 O35 C32 C33 C28 176.4(8) . . . . ?
 O34 C39 N9 C38 -179.7(13) . . . . ?
 O34 C30 C29 C28 -179.9(9) . . . . ?
 C106 C105 C104 C103 0.0 . . . . ?
 C106 C105 C104 F1 178.8(16) . . . . ?
 C105 C106 C107 C108 0.0 . . . . ?
 C105 C106 C107 F3 -178.0(13) . . . . ?
 C105 C106 O31 C42 114.6(14) . . . . ?
 C105 C104 C103 C108 0.0 . . . . ?
 C105 C104 C103 O14 -172.7(13) . . . . ?
 C104 C103 C108 C107 0.0 . . . . ?
 C104 C103 C108 F4 177.9(14) . . . . ?
 C104 C103 O14 C80 -119.9(8) . . . . ?
 C103 C108 C107 C106 0.0 . . . . ?
 C103 C108 C107 F3 178.2(12) . . . . ?
 C108 C103 O14 C80 67.7(12) . . . . ?
 C107 C106 C105 C104 0.0 . . . . ?
 C107 C106 C105 F2 175.1(18) . . . . ?
 C107 C106 O31 C42 -73.1(17) . . . . ?
 F6 C117 C116 F7 -2.1(6) . . . . ?
 F6 C117 C116 C115 179.1(4) . . . . ?
 O10 C82 N13 C84 -179.8(14) . . . . ?
 O10 C68 C69 C64 178.6(13) . . . . ?
 O10 C68 C67 C66 -178.6(13) . . . . ?
 O25 C115 C120 F8 -2.4(4) . . . . ?
 O25 C56 N23 C57 180.0 . . . . ?
 O28 C22 C27 C26 -178.2(9) . . . . ?
 C59 O27 C112 C111 47.5(10) . . . . ?
 C59 O27 C112 C113 -132.5(10) . . . . ?
 C59 N20 C58 N19 0.0 . . . . ?
 C59 N20 C58 O22 175.3(10) . . . . ?
 N20 C59 N21 C60 0.0 . . . . ?
 N20 C58 N19 C60 0.0 . . . . ?
 N20 C58 O22 C47 178.5(8) . . . . ?
 C58 N19 C60 O19 167.3(10) . . . . ?
 C58 N19 C60 N21 0.0 . . . . ?
 N19 C58 O22 C47 -6.5(15) . . . . ?
 N19 C60 N21 C59 0.0 . . . . ?
 C60 O19 C53 C52 -95.5(12) . . . . ?
 C60 O19 C53 C54 83.4(12) . . . . ?
 N21 C59 N20 C58 0.0 . . . . ?
 O33 C35 N5 C36 176.7(13) . . . . ?
 O15 C77 N18 C78 173.2(13) . . . . ?
 O15 C109 C110 C111 -179.98(7) . . . . ?
 N10 C79 N12 C80 0.0 . . . . ?
 N10 C79 O11 C66 -1.3(17) . . . . ?
 C79 N10 C81 O16 157.9(18) . . . . ?
 C79 N10 C81 N11 0.0 . . . . ?
 C79 N12 C80 N11 0.0 . . . . ?
 C79 N12 C80 O14 180.0 . . . . ?
 C79 O11 C66 C65 -86.0(14) . . . . ?
 C79 O11 C66 C67 99.3(10) . . . . ?
 N12 C79 O11 C66 178.9(8) . . . . ?
 N12 C80 N11 C81 0.0 . . . . ?
 N12 C80 O14 C103 -170.8(12) . . . . ?
 C80 N11 C81 O16 -160.6(15) . . . . ?
 C80 N11 C81 N10 0.0 . . . . ?
 N11 C80 O14 C103 9.2(12) . . . . ?
 C81 O16 C72 C73 -96.8(16) . . . . ?
 C81 O16 C72 C71 91.4(16) . . . . ?
 C81 N10 C79 N12 0.0 . . . . ?
 C81 N10 C79 O11 -179.8(14) . . . . ?
 N1 C41 N2 C42 0.0 . . . . ?
 C41 O35 C32 C31 -104.3(12) . . . . ?
 C41 O35 C32 C33 79.1(12) . . . . ?
 C41 N1 C40 O29 -174.8(14) . . . . ?
 C41 N1 C40 N3 0.0 . . . . ?
 C41 N2 C42 N3 0.0 . . . . ?
 C41 N2 C42 O31 -157.8(14) . . . . ?
 N2 C42 N3 C40 0.0 . . . . ?
 N2 C42 O31 C106 -21(2) . . . . ?
 C42 N3 C40 O29 175.5(12) . . . . ?
 C42 N3 C40 N1 0.0 . . . . ?
 N3 C42 O31 C106 -179.7(13) . . . . ?
 C40 O29 C26 C27 -78.4(13) . . . . ?
 C40 O29 C26 C25 106.3(10) . . . . ?
 C40 N1 C41 O35 160.2(12) . . . . ?
 C40 N1 C41 N2 0.0 . . . . ?
 C38 N8 C37 O30 167.1(11) . . . . ?
 C38 N8 C37 N7 0.0 . . . . ?
 N8 C38 N9 C39 0.0 . . . . ?
 N8 C38 O32 C118 -163.7(7) . . . . ?
 N8 C37 N7 C39 0.0 . . . . ?
 C37 O30 C24 C23 98.9(12) . . . . ?
 C37 O30 C24 C25 -80.8(12) . . . . ?
 C37 N7 C39 O34 179.7(14) . . . . ?
 C37 N7 C39 N9 0.0 . . . . ?
 N7 C39 N9 C38 0.0 . . . . ?
 C39 O34 C30 C31 81.6(14) . . . . ?
 C39 O34 C30 C29 -98.5(13) . . . . ?
 N9 C38 N8 C37 0.0 . . . . ?
 N9 C38 O32 C118 1.6(15) . . . . ?
 F20 C102 C97 O7 -0.2(5) . . . . ?
 F20 C102 C97 C98 179.3(5) . . . . ?
 C119 C118 C117 F6 -179.0(4) . . . . ?
 C119 C118 C117 C116 0.0 . . . . ?
 C119 C118 O32 C38 109.8(11) . . . . ?
 C118 C119 C120 C115 0.0 . . . . ?
 C118 C119 C120 F8 -177.9(4) . . . . ?
 C118 C117 C116 F7 178.8(4) . . . . ?
 C118 C117 C116 C115 0.0 . . . . ?
 C117 C118 O32 C38 -71.9(12) . . . . ?
 C117 C116 C115 C120 0.0 . . . . ?
 C116 C115 C120 C119 0.0 . . . . ?
 C116 C115 C120 F8 177.9(4) . . . . ?
 C115 O25 C56 N24 -172.7(8) . . . . ?
 C115 O25 C56 N23 7.3(8) . . . . ?
 C120 C119 C118 C117 0.0 . . . . ?
 C120 C119 C118 O32 178.2(5) . . . . ?
 O11 C79 N12 C80 179.8(11) . . . . ?
 O11 C66 C67 C68 176.3(7) . . . . ?
 C85 C90 C89 C88 0.0 . . . . ?
 C85 C90 C89 F11 179.77(10) . . . . ?
 C90 C85 C86 F9 179.8(5) . . . . ?
 C90 C85 C86 C87 0.0 . . . . ?
 C90 C85 O9 C14 127.6(13) . . . . ?
 C90 C89 C88 C87 0.0 . . . . ?
 C90 C89 C88 O13 -179.80(12) . . . . ?
 C89 C88 C87 C86 0.0 . . . . ?
 C89 C88 C87 F10 -177.9(5) . . . . ?
 C89 C88 O13 C83 -114.0(12) . . . . ?
 C88 C87 C86 F9 -179.8(5) . . . . ?
 C88 C87 C86 C85 0.0 . . . . ?
 C87 C88 O13 C83 66.2(12) . . . . ?
 C86 C85 C90 F12 -179.9(4) . . . . ?
 C86 C85 C90 C89 0.0 . . . . ?
 C86 C85 O9 C14 -53.9(13) . . . . ?
 O7 C20 N33 C19 178.9(10) . . . . ?
 O7 C97 C98 F17 0.3(5) . . . . ?
 O7 C97 C98 C99 179.4(4) . . . . ?
 F17 C98 C99 C100 179.1(4) . . . . ?
 F17 C98 C99 F18 -1.4(6) . . . . ?
 O2 C1 C6 C5 179.6(7) . . . . ?
 O2 C16 N30 C17 -172.7(10) . . . . ?
 C68 C69 C64 C65 0.0 . . . . ?
 C68 C69 C64 O12 178.5(15) . . . . ?
 C69 C68 C67 C66 0.0 . . . . ?
 C69 C64 C65 C66 0.0 . . . . ?
 C69 C64 O12 C76 -89.0(18) . . . . ?
 C64 C65 C66 O11 -173.9(12) . . . . ?
 C64 C65 C66 C67 0.0 . . . . ?
 C65 C64 O12 C76 89.6(14) . . . . ?
 C65 C66 C67 C68 0.0 . . . . ?
 C67 C68 C69 C64 0.0 . . . . ?
 O26 C93 C94 C95 -176.7(4) . . . . ?
 O26 C93 C94 F23 2.4(5) . . . . ?
 O26 C62 N27 C63 172.6(14) . . . . ?
 C92 C93 C94 C95 0.0 . . . . ?
 C92 C93 C94 F23 179.1(5) . . . . ?
 C93 O26 C62 N26 -171.4(10) . . . . ?
 C93 O26 C62 N27 16.0(19) . . . . ?
 C93 C92 C91 C96 0.0 . . . . ?
 C93 C92 C91 F21 179.4(4) . . . . ?
 C93 C94 C95 C96 0.0 . . . . ?
 C93 C94 C95 F22 -179.9(4) . . . . ?
 C94 C95 C96 C91 0.0 . . . . ?
 C95 C96 C91 C92 0.0 . . . . ?
 C95 C96 C91 F21 -179.4(4) . . . . ?
 C95 C96 O8 C17 79.2(9) . . . . ?
 C91 C92 C93 O26 176.3(5) . . . . ?
 C91 C92 C93 C94 0.0 . . . . ?
 C91 C96 O8 C17 -100.5(9) . . . . ?
 O22 C47 C48 C43 179.7(7) . . . . ?
 O22 C58 N19 C60 -174.7(12) . . . . ?
 F14 C111 C112 O27 -0.03(6) . . . . ?
 F14 C111 C112 C113 179.97(6) . . . . ?
 C32 O35 C41 N1 20.2(16) . . . . ?
 C32 O35 C41 N2 -179.0(10) . . . . ?
 C32 C31 C30 O34 179.9(10) . . . . ?
 C32 C31 C30 C29 0.0 . . . . ?
 C31 C32 C33 C28 0.0 . . . . ?
 C31 C30 C29 C28 0.0 . . . . ?
 C30 O34 C39 N7 3.8(18) . . . . ?
 C30 O34 C39 N9 -176.5(9) . . . . ?
 C30 C29 C28 O36 -179.8(10) . . . . ?
 C30 C29 C28 C33 0.0 . . . . ?
 C29 C28 C33 C32 0.0 . . . . ?
 C28 O36 C36 N5 -176.2(9) . . . . ?
 C28 O36 C36 N4 -1.3(14) . . . . ?
 C33 C32 C31 C30 0.0 . . . . ?
 C76 N17 C77 O15 -174.1(12) . . . . ?
 C76 N17 C77 N18 0.0 . . . . ?
 N17 C76 N16 C78 0.0 . . . . ?
 N17 C76 O12 C64 175.6(12) . . . . ?
 N17 C77 N18 C78 0.0 . . . . ?
 C77 O15 C109 C114 94.4(10) . . . . ?
 C77 O15 C109 C110 -85.6(10) . . . . ?
 C77 N18 C78 O17 177.9(10) . . . . ?
 C77 N18 C78 N16 0.0 . . . . ?
 N18 C78 N16 C76 0.0 . . . . ?
 C78 O17 C70 C75 90.0(12) . . . . ?
 C78 O17 C70 C71 -94.4(10) . . . . ?
 N16 C76 N17 C77 0.0 . . . . ?
 N16 C76 O12 C64 -6(2) . . . . ?
 C24 O30 C37 N8 -179.7(9) . . . . ?
 C24 O30 C37 N7 -13.4(16) . . . . ?
 C24 C23 C22 O28 178.1(9) . . . . ?
 C24 C23 C22 C27 0.0 . . . . ?
 C23 C24 C25 C26 0.0 . . . . ?
 C23 C22 C27 C26 0.0 . . . . ?
 C22 C27 C26 O29 -174.8(10) . . . . ?
 C22 C27 C26 C25 0.0 . . . . ?
 C27 C26 C25 C24 0.0 . . . . ?
 C26 O29 C40 N1 -18.5(15) . . . . ?
 C26 O29 C40 N3 166.5(8) . . . . ?
 C25 C24 C23 C22 0.0 . . . . ?
 O12 C64 C65 C66 -178.8(12) . . . . ?
 O12 C76 N17 C77 178.6(13) . . . . ?
 O12 C76 N16 C78 -178.6(13) . . . . ?
 C2 C1 C6 C5 0.0 . . . . ?
 C2 C3 O1 C19 92.6(9) . . . . ?
 C1 O2 C16 N28 19.0(14) . . . . ?
 C1 O2 C16 N30 -168.9(7) . . . . ?
 C1 C2 C3 C4 0.0 . . . . ?
 C1 C2 C3 O1 177.2(6) . . . . ?
 C1 C6 C5 O3 -177.7(7) . . . . ?
 C1 C6 C5 C4 0.0 . . . . ?
 C6 C5 C4 C3 0.0 . . . . ?
 C5 C4 C3 C2 0.0 . . . . ?
 C5 C4 C3 O1 -177.0(6) . . . . ?
 C4 C3 O1 C19 -90.3(9) . . . . ?
 C3 C2 C1 O2 -179.6(6) . . . . ?
 C3 C2 C1 C6 0.0 . . . . ?
 C61 O23 C45 C46 -94.7(9) . . . . ?
 C61 O23 C45 C44 87.7(10) . . . . ?
 C61 N26 C62 O26 -172.6(14) . . . . ?
 C61 N26 C62 N27 0.0 . . . . ?
 N26 C61 N25 C63 0.0 . . . . ?
 N26 C62 N27 C63 0.0 . . . . ?
 C62 O26 C93 C92 75.9(15) . . . . ?
 C62 O26 C93 C94 -107.7(15) . . . . ?
 C62 N27 C63 O20 -175.4(10) . . . . ?
 C62 N27 C63 N25 0.0 . . . . ?
 N27 C63 N25 C61 0.0 . . . . ?
 C63 O20 C51 C52 90.8(9) . . . . ?
 C63 O20 C51 C50 -89.2(10) . . . . ?
 N25 C61 N26 C62 0.0 . . . . ?
 O13 C83 N15 C82 -171.8(13) . . . . ?
 O13 C88 C87 F10 1.9(5) . . . . ?
 F19 C101 C102 F20 1.0(6) . . . . ?
 F19 C101 C102 C97 -179.8(4) . . . . ?
 F19 C101 C100 O33 0.0(4) . . . . ?
 F19 C101 C100 C99 179.8(4) . . . . ?
 C101 C102 C97 O7 -179.4(4) . . . . ?
 C101 C102 C97 C98 0.0 . . . . ?
 C102 C101 C100 C99 0.0 . . . . ?
 C102 C97 C98 F17 -179.1(4) . . . . ?
 C102 C97 C98 C99 0.0 . . . . ?
 C97 C98 C99 C100 0.0 . . . . ?
 C97 C98 C99 F18 179.6(4) . . . . ?
 C98 C99 C100 C101 0.0 . . . . ?
 C100 C101 C102 F20 -179.3(5) . . . . ?
 C100 C101 C102 C97 0.0 . . . . ?
 C73 C74 C75 C70 0.0 . . . . ?
 C74 O18 C84 N14 -176.5(9) . . . . ?
 C74 O18 C84 N13 -6.0(13) . . . . ?
 C74 C73 C72 O16 -171.8(8) . . . . ?
 C74 C73 C72 C71 0.0 . . . . ?
 C74 C75 C70 O17 175.2(14) . . . . ?
 C74 C75 C70 C71 0.0 . . . . ?
 C75 C70 C71 C72 0.0 . . . . ?
 C70 O17 C78 N18 -172.2(9) . . . . ?
 C70 O17 C78 N16 5.4(16) . . . . ?
 C70 C71 C72 O16 171.7(8) . . . . ?
 C70 C71 C72 C73 0.0 . . . . ?
 C72 O16 C81 N10 3(2) . . . . ?
 C72 O16 C81 N11 162.0(12) . . . . ?
 C72 C73 C74 O18 176.3(9) . . . . ?
 C72 C73 C74 C75 0.0 . . . . ?
 F18 C99 C100 O33 0.3(4) . . . . ?
 F18 C99 C100 C101 -179.6(4) . . . . ?
 O31 C106 C105 C104 172.4(13) . . . . ?
 O31 C106 C105 F2 -12.5(15) . . . . ?
 O31 C106 C107 C108 -172.3(13) . . . . ?
 O31 C106 C107 F3 9.6(14) . . . . ?
 O31 C42 N3 C40 157.9(14) . . . . ?
 O14 C103 C108 C107 172.1(15) . . . . ?
 O14 C103 C108 F4 -10.1(15) . . . . ?
 O14 C80 N11 C81 180.0 . . . . ?
 N28 C16 N30 C17 0.0 . . . . ?
 C16 O2 C1 C2 -99.3(9) . . . . ?
 C16 O2 C1 C6 81.1(10) . . . . ?
 C16 N28 C18 O5 175.9(9) . . . . ?
 C16 N28 C18 N29 0.0 . . . . ?
 C16 N30 C17 N29 0.0 . . . . ?
 N30 C17 N29 C18 0.0 . . . . ?
 N30 C17 O8 C96 -168.3(12) . . . . ?
 C17 N29 C18 O5 -176.1(9) . . . . ?
 C17 N29 C18 N28 0.0 . . . . ?
 N29 C17 O8 C96 11.7(12) . . . . ?
 C18 O5 C7 C12 -90.1(9) . . . . ?
 C18 O5 C7 C8 96.2(8) . . . . ?
 C18 N28 C16 O2 171.7(12) . . . . ?
 C18 N28 C16 N30 0.0 . . . . ?
 O32 C38 N8 C37 165.2(12) . . . . ?
 O32 C38 N9 C39 -165.0(12) . . . . ?
 O32 C118 C117 F6 2.7(6) . . . . ?
 O32 C118 C117 C116 -178.3(5) . . . . ?
 C114 C109 C110 F13 179.98(5) . . . . ?
 C114 C109 C110 C111 0.0 . . . . ?
 C109 O15 C77 N17 -168.0(6) . . . . ?
 C109 O15 C77 N18 18.4(15) . . . . ?
 C109 C114 C113 F15 -179.99(5) . . . . ?
 C109 C114 C113 C112 0.0 . . . . ?
 C109 C110 C111 C112 0.0 . . . . ?
 C110 C111 C112 O27 180.0 . . . . ?
 C110 C111 C112 C113 0.0 . . . . ?
 C111 C112 C113 F15 179.99(5) . . . . ?
 C111 C112 C113 C114 0.0 . . . . ?
 C112 O27 C59 N20 -161.4(6) . . . . ?
 C112 O27 C59 N21 22.0(12) . . . . ?
 C113 C114 C109 C110 0.0 . . . . ?
 O1 C19 N31 C21 169.2(10) . . . . ?
 O1 C19 N33 C20 -170.0(9) . . . . ?
 F16 C114 C113 F15 0.02(8) . . . . ?
 F16 C114 C113 C112 -179.99(7) . . . . ?
 C55 O24 C43 C48 86.9(11) . . . . ?
 C55 O24 C43 C44 -94.0(11) . . . . ?
 C55 N24 C56 O25 -180.0 . . . . ?
 C55 N24 C56 N23 0.0 . . . . ?
 N24 C55 N22 C57 0.0 . . . . ?
 N24 C56 N23 C57 0.0 . . . . ?
 C56 O25 C115 C116 59.4(5) . . . . ?
 C56 O25 C115 C120 -120.3(6) . . . . ?
 C56 N23 C57 O21 -167.8(11) . . . . ?
 C56 N23 C57 N22 0.0 . . . . ?
 N23 C57 N22 C55 0.0 . . . . ?
 C57 O21 C49 C54 -88.1(11) . . . . ?
 C57 O21 C49 C50 96.8(10) . . . . ?
 N22 C55 N24 C56 0.0 . . . . ?
 F5 C119 C118 C117 -179.2(5) . . . . ?
 F5 C119 C118 O32 -1.0(5) . . . . ?
 F5 C119 C120 C115 179.2(5) . . . . ?
 F5 C119 C120 F8 1.3(5) . . . . ?
 O8 C96 C91 F21 0.3(4) . . . . ?
 O8 C17 N29 C18 180.0 . . . . ?
 F10 C87 C86 F9 -1.8(4) . . . . ?
 F10 C87 C86 C85 178.0(4) . . . . ?
 O9 C14 N35 C15 -174.8(16) . . . . ?
 O9 C85 C90 F12 -1.2(4) . . . . ?
 O9 C85 C90 C89 178.7(2) . . . . ?
 O9 C85 C86 F9 1.4(5) . . . . ?
 O9 C85 C86 C87 -178.5(3) . . . . ?
 F4 C108 C107 C106 -177.8(14) . . . . ?
 F4 C108 C107 F3 0.4(15) . . . . ?
 F22 C95 C96 C91 179.9(4) . . . . ?
 F22 C95 C96 O8 0.3(5) . . . . ?
 F23 C94 C95 C96 -179.0(6) . . . . ?
 F23 C94 C95 F22 1.0(6) . . . . ?
 F24 C92 C93 O26 -4.4(5) . . . . ?
 F24 C92 C93 C94 179.4(4) . . . . ?
 F24 C92 C91 C96 -179.3(4) . . . . ?
 F24 C92 C91 F21 0.1(6) . . . . ?
 F2 C105 C104 C103 -174.8(19) . . . . ?
 F2 C105 C104 F1 4.1(18) . . . . ?
 F1 C104 C103 C108 -178.9(15) . . . . ?
 F1 C104 C103 O14 8.4(15) . . . . ?

_olex2_submission_special_instructions  'No special instructions were received'
