# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2019

####################################################################### 
# 
# 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. 
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data_170505_sq
_database_code_depnum_ccdc_archive 'CCDC 1568750'
_audit_update_record             
;
2017-08-14 deposited with the CCDC.	2019-04-30 downloaded from the CCDC.
;
_audit_creation_date             2017-05-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C H Cl3, C45 H13 F20 N5 O4, 0.25(C12 H28)'
_chemical_formula_sum            'C49 H21 Cl3 F20 N5 O4'
_chemical_formula_weight         1230.06
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C45 H13 F20 N5 O4'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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           12
_space_group_name_H-M_alt        'I 1 2/m 1'
_space_group_name_Hall           '-I 2y'
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                   18.9313(9)
_cell_length_b                   16.3839(12)
_cell_length_c                   17.3825(10)
_cell_angle_alpha                90
_cell_angle_beta                 91.048(4)
_cell_angle_gamma                90
_cell_volume                     5390.6(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4183
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      27.1580
_cell_measurement_theta_min      3.4290
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.287
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74350
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2452
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0457
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19233
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.847
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3914
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -5.00   89.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -       13.4628   77.0000 -120.0000 94

#__ type_ start__ end____ width___ exp.time_
  2 omega  -11.00   83.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -       13.4628   57.0000  150.0000 94

#__ type_ start__ end____ width___ exp.time_
  3 omega   -9.00   84.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -       13.4628   42.0000   46.6826 93
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0143540000
_diffrn_orient_matrix_UB_12      -0.0058769000
_diffrn_orient_matrix_UB_13      0.0375721000
_diffrn_orient_matrix_UB_21      0.0183793000
_diffrn_orient_matrix_UB_22      0.0375911000
_diffrn_orient_matrix_UB_23      -0.0027579000
_diffrn_orient_matrix_UB_31      -0.0293189000
_diffrn_orient_matrix_UB_32      0.0206876000
_diffrn_orient_matrix_UB_33      0.0156886000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4035
_reflns_number_total             6392
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.647
_refine_diff_density_min         -1.297
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         6392
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.1321
_refine_ls_R_factor_gt           0.0954
_refine_ls_restrained_S_all      1.158
_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)+(0.1358P)²+18.9961P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2623
_refine_ls_wR_factor_ref         0.2963
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C6-C2
 1.56 with sigma of 0.02
 C1-C6
 1.56 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(Cl1) \\sim Ueq, Uanis(Cl00) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
Uanis(Cl1) \\sim Ueq, Uanis(Cl00) \\sim Ueq, Uanis(Cl00) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.005
Uanis(C017) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
4. Others
 Fixed Sof: H00C(0.5) H00E(0.5) H00G(0.5) H1A(0.5) H1B(0.5) H1C(0.5) H2A(0.5)
 H2B(0.5) H6A(0.5) H6B(0.5)
5.a Ternary CH refined with riding coordinates:
 C00L(H00L), C017(H017)
5.b Secondary CH2 refined with riding coordinates:
 C00O(H00A,H00B), C2(H2A,H2B), C6(H6A,H6B)
5.c Aromatic/amide H refined with riding coordinates:
 N00D(H00D), N00F(H00F), C011(H011)
5.d Idealised Me refined as rotating group:
 C00V(H00C,H00E,H00G), C1(H1A,H1B,H1C)
;
_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
Cl00 Cl 0.27699(9) 0.08488(12) 0.28173(17) 0.1155(8) Uani 1 1 d . U . . .
Cl1 Cl 0.40440(14) 0.000000 0.3248(2) 0.1291(12) Uani 1 2 d S TU P . .
F003 F 0.53576(12) 0.31599(18) 0.29413(15) 0.0547(7) Uani 1 1 d . . . . .
F004 F 0.31212(12) 0.24168(16) 0.19472(16) 0.0559(7) Uani 1 1 d . . . . .
F005 F 0.59305(13) 0.1856(2) 0.22493(18) 0.0662(8) Uani 1 1 d . . . . .
F006 F 0.51099(17) 0.0830(2) 0.1409(2) 0.0775(10) Uani 1 1 d . . . . .
F007 F 0.36956(16) 0.10889(19) 0.1284(2) 0.0725(9) Uani 1 1 d . . . . .
F008 F 0.13674(18) 0.0907(2) 0.68911(18) 0.0777(10) Uani 1 1 d . . . . .
O009 O 0.34115(16) 0.25098(18) 0.36834(17) 0.0467(7) Uani 1 1 d . . . . .
F00A F 0.05665(16) 0.1543(2) 0.57364(18) 0.0801(11) Uani 1 1 d . . . . .
F00B F 0.10591(15) 0.2783(3) 0.48953(17) 0.0784(10) Uani 1 1 d . . . . .
F00C F 0.31455(15) 0.2805(3) 0.63937(18) 0.0828(11) Uani 1 1 d . . . . .
N00D N 0.3799(2) 0.500000 0.2984(2) 0.0327(9) Uani 1 2 d S T P . .
H00D H 0.354027 0.499999 0.339971 0.039 Uiso 1 2 calc RS T P . .
N00E N 0.3576(2) 0.500000 0.1025(2) 0.0358(10) Uani 1 2 d S T P . .
N00F N 0.2461(2) 0.500000 0.4975(3) 0.0417(11) Uani 1 2 d S T P . .
H00F H 0.270325 0.500000 0.454734 0.050 Uiso 1 2 calc RS T P . .
N00G N 0.31424(15) 0.3814(2) 0.40018(17) 0.0378(7) Uani 1 1 d . . . . .
F00H F 0.26489(18) 0.1559(3) 0.7237(2) 0.0938(13) Uani 1 1 d . . . . .
O00I O 0.2820(2) 0.1794(3) 0.4571(2) 0.0758(11) Uani 1 1 d . . . . .
C00J C 0.40145(16) 0.4302(2) 0.26374(19) 0.0309(8) Uani 1 1 d . . . . .
C00K C 0.38968(18) 0.3525(2) 0.2888(2) 0.0345(8) Uani 1 1 d . . . . .
C00L C 0.44208(18) 0.4525(3) 0.1924(2) 0.0348(8) Uani 1 1 d . . . . .
H00L H 0.491150 0.429943 0.194240 0.042 Uiso 1 1 calc R . . . .
C00M C 0.42169(19) 0.2826(2) 0.2470(2) 0.0356(8) Uani 1 1 d . . . . .
C00N C 0.34746(19) 0.3330(3) 0.3532(2) 0.0375(9) Uani 1 1 d . . . . .
C00O C 0.4029(2) 0.4298(3) 0.1172(2) 0.0397(9) Uani 1 1 d . . . . .
H00A H 0.436415 0.421736 0.074777 0.048 Uiso 1 1 calc R . . . .
H00B H 0.374647 0.379498 0.123508 0.048 Uiso 1 1 calc R . . . .
C00P C 0.49360(19) 0.2656(3) 0.2529(2) 0.0400(9) Uani 1 1 d . . . . .
C00Q C 0.24063(19) 0.3509(3) 0.5135(2) 0.0440(10) Uani 1 1 d . . . . .
C00R C 0.2819(2) 0.3292(3) 0.4521(2) 0.0431(10) Uani 1 1 d . . . . .
C00S C 0.2118(2) 0.2841(3) 0.5622(2) 0.0489(11) Uani 1 1 d . . . . .
C00T C 0.3820(2) 0.2280(3) 0.2031(2) 0.0422(9) Uani 1 1 d . . . . .
C00U C 0.2246(2) 0.4312(3) 0.5355(2) 0.0460(10) Uani 1 1 d . . . . .
C00V C 0.3263(3) 0.500000 0.0255(3) 0.0446(14) Uani 1 2 d S T P . .
H00C H 0.292442 0.454979 0.020742 0.067 Uiso 0.5 1 calc GR . . A -1
H00E H 0.363542 0.493099 -0.012351 0.067 Uiso 0.5 1 calc GR . . A -1
H00G H 0.301892 0.551922 0.016344 0.067 Uiso 0.5 1 calc GR . . A -1
C00W C 0.5233(2) 0.1996(3) 0.2173(3) 0.0488(11) Uani 1 1 d . . . . .
C00X C 0.4104(2) 0.1611(3) 0.1682(3) 0.0524(11) Uani 1 1 d . . . . .
C00Y C 0.4822(2) 0.1472(3) 0.1750(3) 0.0531(11) Uani 1 1 d . . . . .
C00Z C 0.1465(2) 0.2492(3) 0.5475(2) 0.0546(13) Uani 1 1 d . . . . .
C010 C 0.1212(2) 0.1858(3) 0.5898(3) 0.0550(13) Uani 1 1 d . . . . .
C011 C 0.1864(2) 0.4586(3) 0.5999(2) 0.0555(12) Uani 1 1 d . . . . .
H011 H 0.164423 0.424724 0.636784 0.067 Uiso 1 1 calc R . . . .
C012 C 0.2503(2) 0.2506(3) 0.6222(3) 0.0576(13) Uani 1 1 d . . . . .
C013 C 0.2976(2) 0.2450(3) 0.4319(3) 0.0494(11) Uani 1 1 d . . . . .
C014 C 0.1607(3) 0.1535(3) 0.6483(3) 0.0579(13) Uani 1 1 d . . . . .
C015 C 0.2261(3) 0.1864(4) 0.6651(3) 0.0623(14) Uani 1 1 d . . . . .
C017 C 0.3113(4) 0.000000 0.3289(5) 0.073(2) Uani 1 2 d S TU P . .
H017 H 0.296227 -0.000001 0.383721 0.088 Uiso 1 2 calc RS T P . .
C1 C 0.3936(4) 0.500000 0.6403(4) 0.069(2) Uani 1 2 d DS T P . .
H1A H 0.395773 0.444195 0.660487 0.104 Uiso 0.5 1 calc GR . . B -1
H1B H 0.345296 0.520860 0.644203 0.104 Uiso 0.5 1 calc GR . . B -1
H1C H 0.425904 0.534945 0.670207 0.104 Uiso 0.5 1 calc GR . . B -1
C2 C 0.4875(5) 0.500000 0.5385(6) 0.100(3) Uani 1 2 d DS T P . .
H2A H 0.508702 0.451613 0.564030 0.120 Uiso 0.5 1 calc R . . . .
H2B H 0.508702 0.548387 0.564030 0.120 Uiso 0.5 1 calc R . . . .
C6 C 0.4147(6) 0.500000 0.5580(7) 0.134(5) Uani 1 2 d DS T P . .
H6A H 0.392842 0.451469 0.533390 0.161 Uiso 0.5 1 calc R . . . .
H6B H 0.392842 0.548531 0.533390 0.161 Uiso 0.5 1 calc R . . . .


_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
Cl00 C017 1.734(5) . ?
Cl1 C017 1.766(9) . ?
F003 C00P 1.346(5) . ?
F004 C00T 1.348(4) . ?
F005 C00W 1.344(5) . ?
F006 C00Y 1.330(5) . ?
F007 C00X 1.337(5) . ?
F008 C014 1.334(5) . ?
O009 C00N 1.375(5) . ?
O009 C013 1.394(5) . ?
F00A C010 1.351(5) . ?
F00B C00Z 1.343(5) . ?
F00C C012 1.339(5) . ?
N00D C00J 1.359(4) . ?
N00D C00J 1.359(4) 6_565 ?
N00E C00O 1.454(5) 6_565 ?
N00E C00O 1.454(5) . ?
N00E C00V 1.453(7) . ?
N00F C00U 1.372(5) 6_565 ?
N00F C00U 1.372(5) . ?
N00G C00N 1.308(5) . ?
N00G C00R 1.394(5) . ?
F00H C015 1.340(6) . ?
O00I C013 1.199(6) . ?
C00J C00K 1.365(6) . ?
C00J C00L 1.515(5) . ?
C00K C00M 1.492(5) . ?
C00K C00N 1.423(5) . ?
C00L C00L 1.555(8) 6_565 ?
C00L C00O 1.538(5) . ?
C00M C00P 1.391(5) . ?
C00M C00T 1.387(6) . ?
C00P C00W 1.371(6) . ?
C00Q C00R 1.380(6) . ?
C00Q C00S 1.494(6) . ?
C00Q C00U 1.404(7) . ?
C00R C013 1.455(7) . ?
C00S C00Z 1.382(6) . ?
C00S C012 1.375(6) . ?
C00T C00X 1.367(6) . ?
C00U C011 1.417(6) . ?
C00W C00Y 1.365(7) . ?
C00X C00Y 1.381(6) . ?
C00Z C010 1.364(7) . ?
C010 C014 1.359(7) . ?
C011 C011 1.356(11) 6_565 ?
C012 C015 1.374(7) . ?
C014 C015 1.377(7) . ?
C1 C6 1.493(11) . ?
C2 C2 1.429(18) 5_666 ?
C2 C6 1.424(12) . ?

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
C00N O009 C013 106.0(3) . . ?
C00J N00D C00J 114.6(4) . 6_565 ?
C00O N00E C00O 104.5(4) . 6_565 ?
C00V N00E C00O 113.0(3) . 6_565 ?
C00V N00E C00O 113.0(3) . . ?
C00U N00F C00U 110.5(5) 6_565 . ?
C00N N00G C00R 104.8(4) . . ?
N00D C00J C00K 126.2(3) . . ?
N00D C00J C00L 108.7(3) . . ?
C00K C00J C00L 125.1(3) . . ?
C00J C00K C00M 119.4(3) . . ?
C00J C00K C00N 123.9(3) . . ?
C00N C00K C00M 116.7(3) . . ?
C00J C00L C00L 104.0(2) . 6_565 ?
C00J C00L C00O 113.2(3) . . ?
C00O C00L C00L 104.0(2) . 6_565 ?
C00P C00M C00K 121.6(4) . . ?
C00T C00M C00K 122.9(3) . . ?
C00T C00M C00P 115.5(4) . . ?
O009 C00N C00K 115.0(3) . . ?
N00G C00N O009 115.3(3) . . ?
N00G C00N C00K 129.7(4) . . ?
N00E C00O C00L 103.4(3) . . ?
F003 C00P C00M 119.1(4) . . ?
F003 C00P C00W 118.7(3) . . ?
C00W C00P C00M 122.2(4) . . ?
C00R C00Q C00S 117.8(4) . . ?
C00R C00Q C00U 125.4(4) . . ?
C00U C00Q C00S 116.7(4) . . ?
N00G C00R C013 109.3(3) . . ?
C00Q C00R N00G 127.2(4) . . ?
C00Q C00R C013 123.5(4) . . ?
C00Z C00S C00Q 122.2(4) . . ?
C012 C00S C00Q 121.9(4) . . ?
C012 C00S C00Z 115.8(4) . . ?
F004 C00T C00M 118.2(4) . . ?
F004 C00T C00X 118.5(4) . . ?
C00X C00T C00M 123.2(4) . . ?
N00F C00U C00Q 124.8(3) . . ?
N00F C00U C011 106.3(4) . . ?
C00Q C00U C011 128.9(4) . . ?
F005 C00W C00P 120.0(4) . . ?
F005 C00W C00Y 119.7(4) . . ?
C00Y C00W C00P 120.2(4) . . ?
F007 C00X C00T 121.0(4) . . ?
F007 C00X C00Y 119.8(4) . . ?
C00T C00X C00Y 119.2(4) . . ?
F006 C00Y C00W 120.2(4) . . ?
F006 C00Y C00X 120.2(5) . . ?
C00W C00Y C00X 119.6(4) . . ?
F00B C00Z C00S 119.3(4) . . ?
F00B C00Z C010 118.3(4) . . ?
C010 C00Z C00S 122.4(4) . . ?
F00A C010 C00Z 120.2(5) . . ?
F00A C010 C014 119.3(4) . . ?
C014 C010 C00Z 120.4(4) . . ?
C011 C011 C00U 108.5(3) 6_565 . ?
F00C C012 C00S 119.4(4) . . ?
F00C C012 C015 118.0(4) . . ?
C015 C012 C00S 122.7(4) . . ?
O009 C013 C00R 104.6(3) . . ?
O00I C013 O009 120.4(4) . . ?
O00I C013 C00R 135.1(4) . . ?
F008 C014 C010 120.7(4) . . ?
F008 C014 C015 120.2(5) . . ?
C010 C014 C015 119.1(4) . . ?
F00H C015 C012 121.0(4) . . ?
F00H C015 C014 119.5(5) . . ?
C012 C015 C014 119.5(5) . . ?
Cl00 C017 Cl00 106.6(5) 6 . ?
Cl00 C017 Cl1 110.3(3) 6 . ?
Cl00 C017 Cl1 110.3(3) . . ?
C6 C2 C2 124.2(13) . 5_666 ?
C2 C6 C1 120.3(11) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1841553'
loop_
_audit_author_name
_audit_author_address
'YU RAO'
;Peking University
China
;
_audit_update_record             
;
2018-05-05 deposited with the CCDC.	2019-04-30 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            'C46 H10 Cl3 F20 N5 O4'
_chemical_formula_weight         1182.94

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   19.2843(10)
_cell_length_b                   8.2608(4)
_cell_length_c                   28.316(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.985(6)
_cell_angle_gamma                90
_cell_volume                     4377.1(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    179.99(10)
_cell_measurement_reflns_used    5817
_cell_measurement_theta_min      2.1800
_cell_measurement_theta_max      25.4210

_exptl_crystal_description       rod-like
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.795
_exptl_crystal_F_000             2336
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.350
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.63350
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      179.99(10)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25827
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.177
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_full        25.026
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7712
_reflns_number_gt                4875
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0700P)²+15.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7712
_refine_ls_number_parameters     741
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.1256
_refine_ls_R_factor_gt           0.0815
_refine_ls_wR_factor_ref         0.2162
_refine_ls_wR_factor_gt          0.1906
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.005
_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
F1 F 0.4202(2) 0.2144(5) 0.05614(13) 0.0831(11) Uani 1 1 d . . . . .
F2 F 0.4091(3) 0.0090(7) -0.01929(14) 0.1135(17) Uani 1 1 d . . . . .
F3 F 0.4529(2) -0.3019(7) -0.00226(17) 0.1205(18) Uani 1 1 d . . . . .
F4 F 0.5000(2) -0.4109(5) 0.08971(18) 0.1039(15) Uani 1 1 d . . . . .
F5 F 0.51047(17) -0.2055(4) 0.16511(13) 0.0669(9) Uani 1 1 d . . . . .
F6 F 0.79345(15) 0.4925(4) 0.27205(11) 0.0580(8) Uani 1 1 d . . . . .
F7 F 0.90923(15) 0.5738(5) 0.24027(14) 0.0785(11) Uani 1 1 d . . . . .
F8 F 0.89472(18) 0.7633(4) 0.16030(15) 0.0797(12) Uani 1 1 d . . . . .
F9 F 0.7636(2) 0.8670(5) 0.11217(16) 0.0969(14) Uani 1 1 d . . . . .
F10 F 0.64693(17) 0.7631(5) 0.13896(14) 0.0790(11) Uani 1 1 d . . . . .
F11 F 0.50048(16) 0.9802(4) 0.33435(11) 0.0552(8) Uani 1 1 d . . . . .
F12 F 0.51762(18) 1.1967(4) 0.40752(14) 0.0711(10) Uani 1 1 d . . . . .
F13 F 0.5716(2) 1.0995(5) 0.50045(13) 0.0830(12) Uani 1 1 d . . . . .
F14 F 0.6040(2) 0.7838(5) 0.52036(13) 0.0953(13) Uani 1 1 d . . . . .
F15 F 0.58765(19) 0.5670(4) 0.44705(12) 0.0713(10) Uani 1 1 d . . . . .
F16 F 0.36357(17) 0.0111(5) 0.36325(12) 0.0721(10) Uani 1 1 d . . . . .
F17 F 0.2463(2) -0.0970(5) 0.38791(16) 0.0943(13) Uani 1 1 d . . . . .
F18 F 0.11515(18) 0.0046(5) 0.33856(15) 0.0849(13) Uani 1 1 d . . . . .
F19 F 0.10173(14) 0.1919(5) 0.25787(13) 0.0751(11) Uani 1 1 d . . . . .
F20 F 0.21878(14) 0.2805(4) 0.22886(11) 0.0520(8) Uani 1 1 d . . . . .
O1 O 0.34034(15) 0.0465(4) 0.21552(11) 0.0384(8) Uani 1 1 d . . . . .
O2 O 0.34680(16) -0.0860(4) 0.14706(13) 0.0463(9) Uani 1 1 d . . . . .
O3 O 0.67342(16) 0.7261(4) 0.28711(12) 0.0451(9) Uani 1 1 d . . . . .
O4 O 0.66824(18) 0.8549(5) 0.35618(13) 0.0514(9) Uani 1 1 d . . . . .
N1 N 0.43526(18) 0.2160(5) 0.22486(14) 0.0357(9) Uani 1 1 d . . . . .
N2 N 0.55439(19) 0.3539(5) 0.19199(15) 0.0404(10) Uani 1 1 d D . . . .
H2 H 0.531(2) 0.386(6) 0.2165(13) 0.048 Uiso 1 1 d D U . . .
N3 N 0.57612(19) 0.5607(5) 0.27716(15) 0.0388(10) Uani 1 1 d . . . . .
N4 N 0.45548(18) 0.4251(5) 0.30980(14) 0.0362(9) Uani 1 1 d D . . . .
H4 H 0.479(2) 0.401(6) 0.2846(13) 0.043 Uiso 1 1 d D U . . .
N5 N 0.3384(2) 0.5420(5) 0.41309(15) 0.0441(10) Uani 1 1 d . . . . .
C1 C 0.3709(2) 0.0133(6) 0.17700(18) 0.0372(11) Uani 1 1 d . . . . .
C2 C 0.4327(2) 0.1244(6) 0.18444(17) 0.0372(11) Uani 1 1 d . . . . .
C3 C 0.4781(2) 0.1277(6) 0.15352(18) 0.0404(12) Uani 1 1 d . . . . .
C4 C 0.5378(2) 0.2324(6) 0.15881(18) 0.0412(12) Uani 1 1 d . . . . .
C5 C 0.5911(3) 0.2281(7) 0.13267(19) 0.0485(13) Uani 1 1 d . . . . .
H5 H 0.5933 0.1573 0.1075 0.058 Uiso 1 1 calc R U . . .
C6 C 0.6395(2) 0.3477(6) 0.15105(19) 0.0458(13) Uani 1 1 d . . . . .
H6 H 0.6803 0.3718 0.1404 0.055 Uiso 1 1 calc R U . . .
C7 C 0.6172(2) 0.4270(6) 0.18830(18) 0.0420(12) Uani 1 1 d . . . . .
C8 C 0.6522(2) 0.5516(6) 0.21887(18) 0.0403(12) Uani 1 1 d . . . . .
C9 C 0.6318(2) 0.6067(6) 0.25924(18) 0.0397(12) Uani 1 1 d . . . . .
C10 C 0.6430(2) 0.7580(6) 0.32536(19) 0.0403(12) Uani 1 1 d . . . . .
C11 C 0.5794(2) 0.6502(6) 0.31695(17) 0.0374(11) Uani 1 1 d . . . . .
C12 C 0.5330(2) 0.6483(6) 0.34837(17) 0.0365(11) Uani 1 1 d . . . . .
C13 C 0.4747(2) 0.5463(6) 0.34358(17) 0.0353(11) Uani 1 1 d . . . . .
C14 C 0.4216(2) 0.5449(6) 0.37214(17) 0.0364(11) Uani 1 1 d . . . . .
C15 C 0.4000(2) 0.6191(7) 0.40916(19) 0.0442(12) Uani 1 1 d . . . . .
H15 H 0.4224 0.7050 0.4280 0.053 Uiso 1 1 calc R U . . .
C16 C 0.2975(3) 0.5807(7) 0.44910(19) 0.0528(14) Uani 1 1 d . . . . .
H16A H 0.2477 0.5616 0.4352 0.079 Uiso 1 1 calc R U . . .
H16B H 0.3047 0.6924 0.4583 0.079 Uiso 1 1 calc R U . . .
H16C H 0.3135 0.5135 0.4773 0.079 Uiso 1 1 calc R U . . .
C17 C 0.3211(2) 0.4209(6) 0.38006(18) 0.0412(12) Uani 1 1 d . . . . .
H17 H 0.2820 0.3519 0.3760 0.049 Uiso 1 1 calc R U . . .
C18 C 0.3725(2) 0.4194(6) 0.35374(16) 0.0338(11) Uani 1 1 d . . . . .
C19 C 0.3933(2) 0.3453(6) 0.31358(17) 0.0346(11) Uani 1 1 d . . . . .
C20 C 0.3598(2) 0.2235(6) 0.28327(17) 0.0355(11) Uani 1 1 d . . . . .
C21 C 0.3815(2) 0.1679(6) 0.24243(17) 0.0350(11) Uani 1 1 d . . . . .
C22 C 0.4680(2) 0.0103(7) 0.11271(19) 0.0458(13) Uani 1 1 d . . . . .
C23 C 0.4409(3) 0.0603(8) 0.0651(2) 0.0592(15) Uani 1 1 d . . . . .
C24 C 0.4348(4) -0.0444(11) 0.0268(2) 0.077(2) Uani 1 1 d . . . . .
C25 C 0.4559(4) -0.2015(12) 0.0347(3) 0.082(2) Uani 1 1 d . . . . .
C26 C 0.4807(3) -0.2569(9) 0.0817(3) 0.0701(19) Uani 1 1 d . . . . .
C27 C 0.4865(3) -0.1511(8) 0.1196(2) 0.0530(15) Uani 1 1 d . . . . .
C28 C 0.7167(2) 0.6225(6) 0.20579(19) 0.0405(12) Uani 1 1 d . . . . .
C29 C 0.7849(3) 0.5826(6) 0.2320(2) 0.0440(12) Uani 1 1 d . . . . .
C30 C 0.8442(3) 0.6300(7) 0.2167(2) 0.0539(15) Uani 1 1 d . . . . .
C31 C 0.8374(3) 0.7218(7) 0.1769(2) 0.0554(16) Uani 1 1 d . . . . .
C32 C 0.7702(3) 0.7713(7) 0.1507(2) 0.0611(16) Uani 1 1 d . . . . .
C33 C 0.7115(3) 0.7168(7) 0.1658(2) 0.0546(15) Uani 1 1 d . . . . .
C34 C 0.5436(2) 0.7684(6) 0.38842(18) 0.0377(11) Uani 1 1 d . . . . .
C35 C 0.5263(2) 0.9296(6) 0.38004(19) 0.0419(12) Uani 1 1 d . . . . .
C36 C 0.5349(3) 1.0408(7) 0.4165(2) 0.0495(14) Uani 1 1 d . . . . .
C37 C 0.5624(3) 0.9916(8) 0.4638(2) 0.0584(16) Uani 1 1 d . . . . .
C38 C 0.5789(3) 0.8313(8) 0.4741(2) 0.0591(15) Uani 1 1 d . . . . .
C39 C 0.5705(3) 0.7230(7) 0.4365(2) 0.0496(13) Uani 1 1 d . . . . .
C40 C 0.2947(2) 0.1523(6) 0.29564(18) 0.0363(11) Uani 1 1 d . . . . .
C41 C 0.2992(3) 0.0562(7) 0.3356(2) 0.0480(13) Uani 1 1 d . . . . .
C42 C 0.2394(3) 0.0009(7) 0.3495(2) 0.0590(16) Uani 1 1 d . . . . .
C43 C 0.1727(3) 0.0483(7) 0.3231(2) 0.0566(16) Uani 1 1 d . . . . .
C44 C 0.1668(2) 0.1398(7) 0.2832(2) 0.0507(15) Uani 1 1 d . . . . .
C45 C 0.2269(2) 0.1904(6) 0.26858(19) 0.0386(11) Uani 1 1 d . . . . .
C46A C 0.2420(8) 0.0845(15) 0.5401(5) 0.153(9) Uani 0.550(6) 1 d D U P A 1
H46A H 0.2875 0.0545 0.5624 0.184 Uiso 0.550(6) 1 calc R U P A 1
Cl1A Cl 0.2214(14) 0.2905(16) 0.5474(7) 0.129(3) Uani 0.550(6) 1 d D . P A 1
Cl2A Cl 0.1710(3) -0.0480(6) 0.54725(17) 0.136(3) Uani 0.550(6) 1 d D . P A 1
Cl3A Cl 0.2471(4) 0.0675(14) 0.4794(3) 0.222(5) Uani 0.550(6) 1 d D . P A 1
C46B C 0.2065(11) 0.0891(18) 0.5145(4) 0.170(13) Uani 0.450(6) 1 d D U P A 2
H46B H 0.1588 0.0644 0.5191 0.205 Uiso 0.450(6) 1 calc R U P A 2
Cl1B Cl 0.2351(18) 0.271(2) 0.5462(8) 0.129(3) Uani 0.450(6) 1 d D . P A 2
Cl2B Cl 0.1964(5) 0.1391(14) 0.4536(3) 0.210(5) Uani 0.450(6) 1 d D . P A 2
Cl3B Cl 0.2620(4) -0.0797(11) 0.5364(3) 0.199(5) Uani 0.450(6) 1 d D . P A 2


_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
F1 C23 1.340(7) . ?
F2 C24 1.353(8) . ?
F3 C25 1.327(7) . ?
F4 C26 1.330(8) . ?
F5 C27 1.336(7) . ?
F6 C29 1.332(6) . ?
F7 C30 1.352(6) . ?
F8 C31 1.346(5) . ?
F9 C32 1.328(7) . ?
F10 C33 1.348(6) . ?
F11 C35 1.336(6) . ?
F12 C36 1.339(6) . ?
F13 C37 1.346(6) . ?
F14 C38 1.340(7) . ?
F15 C39 1.346(6) . ?
F16 C41 1.350(6) . ?
F17 C42 1.335(7) . ?
F18 C43 1.339(6) . ?
F19 C44 1.356(6) . ?
F20 C45 1.326(6) . ?
O1 C1 1.387(6) . ?
O1 C21 1.387(5) . ?
O2 C1 1.191(6) . ?
O3 C10 1.376(6) . ?
O3 C9 1.390(6) . ?
O4 C10 1.197(6) . ?
N1 C21 1.315(5) . ?
N1 C2 1.363(6) . ?
N2 C4 1.359(6) . ?
N2 C7 1.379(6) . ?
N2 H2 0.949(19) . ?
N3 C11 1.336(6) . ?
N3 C9 1.348(6) . ?
N4 C13 1.372(6) . ?
N4 C19 1.395(5) . ?
N4 H4 0.948(19) . ?
N5 C17 1.355(6) . ?
N5 C15 1.374(6) . ?
N5 C16 1.467(6) . ?
C1 C2 1.478(6) . ?
C2 C3 1.379(6) . ?
C3 C4 1.419(6) . ?
C3 C22 1.485(7) . ?
C4 C5 1.406(6) . ?
C5 C6 1.371(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.395(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.408(7) . ?
C8 C9 1.373(7) . ?
C8 C28 1.500(6) . ?
C10 C11 1.488(6) . ?
C11 C12 1.406(6) . ?
C12 C13 1.385(6) . ?
C12 C34 1.483(7) . ?
C13 C14 1.451(6) . ?
C14 C15 1.364(7) . ?
C14 C18 1.416(6) . ?
C15 H15 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.376(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.432(6) . ?
C19 C20 1.378(7) . ?
C20 C21 1.399(6) . ?
C20 C40 1.501(6) . ?
C22 C27 1.383(8) . ?
C22 C23 1.385(8) . ?
C23 C24 1.371(9) . ?
C24 C25 1.363(11) . ?
C25 C26 1.377(10) . ?
C26 C27 1.369(8) . ?
C28 C33 1.358(7) . ?
C28 C29 1.385(7) . ?
C29 C30 1.376(7) . ?
C30 C31 1.337(8) . ?
C31 C32 1.389(9) . ?
C32 C33 1.380(7) . ?
C34 C35 1.379(7) . ?
C34 C39 1.385(7) . ?
C35 C36 1.363(7) . ?
C36 C37 1.376(8) . ?
C37 C38 1.377(9) . ?
C38 C39 1.371(8) . ?
C40 C41 1.369(7) . ?
C40 C45 1.384(6) . ?
C41 C42 1.382(7) . ?
C42 C43 1.380(9) . ?
C43 C44 1.339(8) . ?
C44 C45 1.387(7) . ?
C46A Cl3A 1.752(9) . ?
C46A Cl1A 1.771(10) . ?
C46A Cl2A 1.802(9) . ?
C46A H46A 0.9800 . ?
C46B Cl2B 1.736(10) . ?
C46B Cl1B 1.772(10) . ?
C46B Cl3B 1.776(9) . ?
C46B H46B 0.9800 . ?

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 O1 C21 106.2(3) . . ?
C10 O3 C9 106.6(4) . . ?
C21 N1 C2 106.2(4) . . ?
C4 N2 C7 109.6(4) . . ?
C4 N2 H2 129(3) . . ?
C7 N2 H2 121(3) . . ?
C11 N3 C9 106.4(4) . . ?
C13 N4 C19 112.6(4) . . ?
C13 N4 H4 125(3) . . ?
C19 N4 H4 122(3) . . ?
C17 N5 C15 111.1(4) . . ?
C17 N5 C16 123.8(4) . . ?
C15 N5 C16 125.1(5) . . ?
O2 C1 O1 121.9(4) . . ?
O2 C1 C2 133.8(4) . . ?
O1 C1 C2 104.3(4) . . ?
N1 C2 C3 128.5(4) . . ?
N1 C2 C1 109.2(4) . . ?
C3 C2 C1 122.3(4) . . ?
C2 C3 C4 124.6(4) . . ?
C2 C3 C22 119.8(4) . . ?
C4 C3 C22 115.5(4) . . ?
N2 C4 C5 107.6(4) . . ?
N2 C4 C3 125.0(4) . . ?
C5 C4 C3 127.4(5) . . ?
C6 C5 C4 107.4(5) . . ?
C6 C5 H5 126.3 . . ?
C4 C5 H5 126.3 . . ?
C5 C6 C7 108.6(4) . . ?
C5 C6 H6 125.7 . . ?
C7 C6 H6 125.7 . . ?
N2 C7 C6 106.8(4) . . ?
N2 C7 C8 124.9(4) . . ?
C6 C7 C8 128.3(4) . . ?
C9 C8 C7 124.3(4) . . ?
C9 C8 C28 119.8(4) . . ?
C7 C8 C28 115.9(4) . . ?
N3 C9 C8 129.3(4) . . ?
N3 C9 O3 112.9(4) . . ?
C8 C9 O3 117.8(4) . . ?
O4 C10 O3 121.8(4) . . ?
O4 C10 C11 133.7(5) . . ?
O3 C10 C11 104.5(4) . . ?
N3 C11 C12 128.3(4) . . ?
N3 C11 C10 109.6(4) . . ?
C12 C11 C10 122.1(4) . . ?
C13 C12 C11 124.7(4) . . ?
C13 C12 C34 116.2(4) . . ?
C11 C12 C34 119.0(4) . . ?
N4 C13 C12 126.1(4) . . ?
N4 C13 C14 105.9(4) . . ?
C12 C13 C14 128.0(4) . . ?
C15 C14 C18 108.1(4) . . ?
C15 C14 C13 144.5(5) . . ?
C18 C14 C13 107.5(4) . . ?
C14 C15 N5 106.5(4) . . ?
C14 C15 H15 126.7 . . ?
N5 C15 H15 126.7 . . ?
N5 C16 H16A 109.5 . . ?
N5 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N5 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N5 C17 C18 106.9(4) . . ?
N5 C17 H17 126.5 . . ?
C18 C17 H17 126.5 . . ?
C17 C18 C14 107.4(4) . . ?
C17 C18 C19 144.2(4) . . ?
C14 C18 C19 108.3(4) . . ?
C20 C19 N4 125.4(4) . . ?
C20 C19 C18 128.9(4) . . ?
N4 C19 C18 105.7(4) . . ?
C19 C20 C21 124.4(4) . . ?
C19 C20 C40 115.7(4) . . ?
C21 C20 C40 119.9(4) . . ?
N1 C21 O1 114.2(4) . . ?
N1 C21 C20 129.4(4) . . ?
O1 C21 C20 116.4(4) . . ?
C27 C22 C23 116.7(5) . . ?
C27 C22 C3 122.6(5) . . ?
C23 C22 C3 120.7(5) . . ?
F1 C23 C24 118.9(6) . . ?
F1 C23 C22 119.6(5) . . ?
C24 C23 C22 121.5(7) . . ?
F2 C24 C25 119.7(7) . . ?
F2 C24 C23 120.0(8) . . ?
C25 C24 C23 120.3(7) . . ?
F3 C25 C24 120.7(8) . . ?
F3 C25 C26 119.6(8) . . ?
C24 C25 C26 119.7(6) . . ?
F4 C26 C27 120.6(7) . . ?
F4 C26 C25 120.0(7) . . ?
C27 C26 C25 119.3(7) . . ?
F5 C27 C26 119.1(6) . . ?
F5 C27 C22 118.6(5) . . ?
C26 C27 C22 122.3(6) . . ?
C33 C28 C29 116.9(4) . . ?
C33 C28 C8 122.1(4) . . ?
C29 C28 C8 120.8(5) . . ?
F6 C29 C30 119.1(5) . . ?
F6 C29 C28 119.7(4) . . ?
C30 C29 C28 121.1(5) . . ?
C31 C30 F7 120.1(5) . . ?
C31 C30 C29 120.5(5) . . ?
F7 C30 C29 119.2(6) . . ?
C30 C31 F8 121.1(6) . . ?
C30 C31 C32 120.4(5) . . ?
F8 C31 C32 118.5(6) . . ?
F9 C32 C33 121.7(6) . . ?
F9 C32 C31 120.4(5) . . ?
C33 C32 C31 117.9(5) . . ?
F10 C33 C28 120.3(4) . . ?
F10 C33 C32 116.6(5) . . ?
C28 C33 C32 123.1(5) . . ?
C35 C34 C39 116.6(5) . . ?
C35 C34 C12 122.1(4) . . ?
C39 C34 C12 121.3(5) . . ?
F11 C35 C36 118.1(5) . . ?
F11 C35 C34 119.1(5) . . ?
C36 C35 C34 122.7(5) . . ?
F12 C36 C35 121.6(5) . . ?
F12 C36 C37 119.3(5) . . ?
C35 C36 C37 119.1(5) . . ?
F13 C37 C36 120.1(6) . . ?
F13 C37 C38 119.5(6) . . ?
C36 C37 C38 120.4(5) . . ?
F14 C38 C39 121.0(6) . . ?
F14 C38 C37 120.0(6) . . ?
C39 C38 C37 119.0(6) . . ?
F15 C39 C38 118.3(5) . . ?
F15 C39 C34 119.4(5) . . ?
C38 C39 C34 122.2(5) . . ?
C41 C40 C45 116.9(4) . . ?
C41 C40 C20 122.1(4) . . ?
C45 C40 C20 120.9(4) . . ?
F16 C41 C40 120.3(4) . . ?
F16 C41 C42 117.2(5) . . ?
C40 C41 C42 122.5(5) . . ?
F17 C42 C43 120.7(5) . . ?
F17 C42 C41 120.4(6) . . ?
C43 C42 C41 118.9(5) . . ?
C44 C43 F18 121.3(6) . . ?
C44 C43 C42 119.8(5) . . ?
F18 C43 C42 118.9(6) . . ?
C43 C44 F19 120.4(5) . . ?
C43 C44 C45 120.9(5) . . ?
F19 C44 C45 118.6(5) . . ?
F20 C45 C40 119.9(4) . . ?
F20 C45 C44 119.2(4) . . ?
C40 C45 C44 120.8(5) . . ?
Cl3A C46A Cl1A 105.0(9) . . ?
Cl3A C46A Cl2A 106.6(7) . . ?
Cl1A C46A Cl2A 111.9(11) . . ?
Cl3A C46A H46A 111.0 . . ?
Cl1A C46A H46A 111.0 . . ?
Cl2A C46A H46A 111.0 . . ?
Cl2B C46B Cl1B 104.3(11) . . ?
Cl2B C46B Cl3B 116.5(9) . . ?
Cl1B C46B Cl3B 113.7(11) . . ?
Cl2B C46B H46B 107.3 . . ?
Cl1B C46B H46B 107.3 . . ?
Cl3B C46B H46B 107.3 . . ?

_refine_diff_density_max         0.908
_refine_diff_density_min         -0.959
_refine_diff_density_rms         0.084

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1841552'
loop_
_audit_author_name
_audit_author_address
'YU RAO'
;Peking University
China
;
_audit_update_record             
;
2018-05-05 deposited with the CCDC.	2019-04-30 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            'C46 H10 Cl3 F20 N5 O4'
_chemical_formula_weight         1182.94

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   14.5721(8)
_cell_length_b                   9.2987(6)
_cell_length_c                   15.8007(10)
_cell_angle_alpha                90
_cell_angle_beta                 90.331(6)
_cell_angle_gamma                90
_cell_volume                     2141.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    179.99(10)
_cell_measurement_reflns_used    1417
_cell_measurement_theta_min      2.5730
_cell_measurement_theta_max      20.7440

_exptl_crystal_description       rod-like
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.835
_exptl_crystal_F_000             1168
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    0.358
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.83201
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      179.99(10)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18279
_diffrn_reflns_av_unetI/netI     0.0649
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.907
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measured_fraction_theta_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             8264
_reflns_number_gt                5359
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.897
_reflns_Friedel_fraction_max     0.977
_reflns_Friedel_fraction_full    0.988

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0700P)²+3.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.33(18)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8264
_refine_ls_number_parameters     711
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.1115
_refine_ls_R_factor_gt           0.0689
_refine_ls_wR_factor_ref         0.1753
_refine_ls_wR_factor_gt          0.1585
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.039
_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
Cl1 Cl 0.2735(3) 0.5016(5) 0.1562(3) 0.1214(13) Uani 1 1 d . . . . .
Cl2 Cl 0.2430(2) 0.2007(4) 0.1769(3) 0.1078(13) Uani 1 1 d . . . . .
Cl3 Cl 0.2063(3) 0.3938(6) 0.3154(3) 0.1344(17) Uani 1 1 d . . . . .
F1 F 0.9568(3) 0.5405(6) -0.0505(3) 0.0532(13) Uani 1 1 d . . . . .
F2 F 1.1192(4) 0.6014(7) -0.1245(3) 0.0629(16) Uani 1 1 d . . . . .
F3 F 1.2443(3) 0.7650(7) -0.0434(4) 0.0751(18) Uani 1 1 d . . . . .
F4 F 1.2123(4) 0.8540(8) 0.1172(4) 0.0797(19) Uani 1 1 d . . . . .
F5 F 1.0560(3) 0.7811(7) 0.1948(3) 0.0639(15) Uani 1 1 d . . . . .
F6 F 1.0353(3) 0.2226(6) 0.4267(3) 0.0519(13) Uani 1 1 d . . . . .
F7 F 1.1243(3) -0.0183(7) 0.4800(3) 0.0673(17) Uani 1 1 d . . . . .
F8 F 1.0647(3) -0.2800(6) 0.4295(4) 0.0658(17) Uani 1 1 d . . . . .
F9 F 0.9110(4) -0.3041(5) 0.3333(3) 0.0563(14) Uani 1 1 d . . . . .
F10 F 0.8191(3) -0.0673(5) 0.2840(3) 0.0443(11) Uani 1 1 d . . . . .
F11 F 0.5385(4) 0.4697(8) 0.5473(3) 0.076(2) Uani 1 1 d . . . . .
F12 F 0.3869(4) 0.3987(9) 0.6350(4) 0.094(3) Uani 1 1 d . . . . .
F13 F 0.2602(5) 0.2194(7) 0.5649(5) 0.119(3) Uani 1 1 d . U . . .
F14 F 0.2837(6) 0.1226(11) 0.4044(7) 0.171(5) Uani 1 1 d . U . . .
F15 F 0.4300(4) 0.2038(8) 0.3163(5) 0.112(3) Uani 1 1 d . . . . .
F16 F 0.6670(3) 1.0624(5) 0.2077(3) 0.0499(13) Uani 1 1 d . . . . .
F17 F 0.5767(4) 1.3000(5) 0.1581(4) 0.0616(15) Uani 1 1 d . . . . .
F18 F 0.4231(3) 1.2769(6) 0.0630(4) 0.0660(17) Uani 1 1 d . . . . .
F19 F 0.3608(3) 1.0147(8) 0.0136(3) 0.0695(17) Uani 1 1 d . . . . .
F20 F 0.4487(3) 0.7758(6) 0.0656(3) 0.0537(14) Uani 1 1 d . . . . .
O1 O 0.7334(3) 0.8450(6) 0.0786(3) 0.0354(12) Uani 1 1 d . . . . .
O2 O 0.8659(3) 0.8557(6) 0.0059(3) 0.0445(14) Uani 1 1 d . . . . .
O3 O 0.6549(3) 0.2090(6) 0.4327(3) 0.0387(14) Uani 1 1 d . . . . .
O4 O 0.7666(4) 0.0540(6) 0.4683(3) 0.0440(13) Uani 1 1 d . . . . .
N1 N 0.7592(4) 0.6523(7) 0.1640(4) 0.0310(15) Uani 1 1 d . . . . .
N2 N 0.8766(4) 0.4220(7) 0.2294(4) 0.0322(15) Uani 1 1 d D . . . .
H2 H 0.822(3) 0.472(7) 0.232(5) 0.039 Uiso 1 1 d D U . . .
N3 N 0.7234(4) 0.3435(6) 0.3323(4) 0.0311(14) Uani 1 1 d . . . . .
N4 N 0.6048(4) 0.5758(7) 0.2659(4) 0.0319(15) Uani 1 1 d D . . . .
H4 H 0.665(3) 0.544(8) 0.258(4) 0.038 Uiso 1 1 d D U . . .
N5 N 0.3430(4) 0.7404(7) 0.3255(4) 0.0419(16) Uani 1 1 d . . . . .
C1 C 0.7016(5) 0.7544(8) 0.1399(4) 0.0313(17) Uani 1 1 d . . . . .
C2 C 0.8217(5) 0.8004(8) 0.0602(5) 0.0302(17) Uani 1 1 d . . . . .
C3 C 0.8379(5) 0.6770(8) 0.1169(5) 0.0311(18) Uani 1 1 d . . . . .
C4 C 0.9192(5) 0.6048(9) 0.1228(5) 0.0349(19) Uani 1 1 d . . . . .
C5 C 0.9361(5) 0.4812(8) 0.1725(5) 0.0338(18) Uani 1 1 d . . . . .
C6 C 1.0159(5) 0.3965(9) 0.1746(5) 0.042(2) Uani 1 1 d . . . . .
H6 H 1.0687 0.4130 0.1434 0.051 Uiso 1 1 calc R U . . .
C7 C 1.0028(5) 0.2849(9) 0.2306(5) 0.041(2) Uani 1 1 d . . . . .
H7 H 1.0443 0.2120 0.2431 0.049 Uiso 1 1 calc R U . . .
C8 C 0.9144(5) 0.3020(8) 0.2653(5) 0.0319(17) Uani 1 1 d . . . . .
C9 C 0.8723(5) 0.2159(8) 0.3271(4) 0.0310(17) Uani 1 1 d . . . . .
C10 C 0.7850(5) 0.2388(8) 0.3565(5) 0.0319(17) Uani 1 1 d . . . . .
C11 C 0.7418(5) 0.1500(9) 0.4235(5) 0.0356(19) Uani 1 1 d . . . . .
C12 C 0.6493(5) 0.3215(8) 0.3758(5) 0.0342(18) Uani 1 1 d . . . . .
C13 C 0.5652(5) 0.3941(8) 0.3742(5) 0.037(2) Uani 1 1 d . . . . .
C14 C 0.5464(5) 0.5125(9) 0.3246(5) 0.037(2) Uani 1 1 d . . . . .
C15 C 0.4649(5) 0.6014(9) 0.3238(5) 0.0332(18) Uani 1 1 d . . . . .
C16 C 0.3806(5) 0.6211(9) 0.3606(5) 0.043(2) Uani 1 1 d . . . . .
H16 H 0.3543 0.5633 0.4019 0.052 Uiso 1 1 calc R U . . .
C17 C 0.2537(6) 0.7996(13) 0.3445(7) 0.065(3) Uani 1 1 d . . . . .
H17A H 0.2135 0.7861 0.2968 0.097 Uiso 1 1 calc R U . . .
H17B H 0.2596 0.9005 0.3562 0.097 Uiso 1 1 calc R U . . .
H17C H 0.2288 0.7516 0.3930 0.097 Uiso 1 1 calc R U . . .
C18 C 0.4004(5) 0.8010(9) 0.2664(5) 0.0423(19) Uani 1 1 d . . . . .
H18 H 0.3896 0.8830 0.2341 0.051 Uiso 1 1 calc R U . . .
C19 C 0.4783(5) 0.7131(9) 0.2651(5) 0.0332(18) Uani 1 1 d . . . . .
C20 C 0.5675(5) 0.6946(9) 0.2283(5) 0.0329(17) Uani 1 1 d . . . . .
C21 C 0.6112(5) 0.7814(8) 0.1688(5) 0.0340(18) Uani 1 1 d . . . . .
C22 C 1.0020(5) 0.6580(8) 0.0754(5) 0.0314(18) Uani 1 1 d . . . . .
C23 C 1.0189(6) 0.6171(9) -0.0080(6) 0.041(2) Uani 1 1 d . . . . .
C24 C 1.1031(6) 0.6539(10) -0.0467(5) 0.044(2) Uani 1 1 d . . . . .
C25 C 1.1661(5) 0.7334(10) -0.0047(6) 0.047(2) Uani 1 1 d . . . . .
C26 C 1.1500(5) 0.7770(12) 0.0747(6) 0.054(3) Uani 1 1 d . . . . .
C27 C 1.0683(5) 0.7374(9) 0.1141(5) 0.0394(19) Uani 1 1 d . . . . .
C28 C 0.9236(5) 0.0856(9) 0.3549(5) 0.0303(17) Uani 1 1 d . . . . .
C29 C 1.0017(5) 0.0927(10) 0.4042(5) 0.039(2) Uani 1 1 d . . . . .
C30 C 1.0484(5) -0.0287(12) 0.4295(5) 0.044(2) Uani 1 1 d . . . . .
C31 C 1.0178(6) -0.1624(10) 0.4057(5) 0.044(2) Uani 1 1 d . . . . .
C32 C 0.9409(5) -0.1730(9) 0.3571(5) 0.038(2) Uani 1 1 d . . . . .
C33 C 0.8960(5) -0.0520(9) 0.3323(5) 0.0338(18) Uani 1 1 d . . . . .
C34 C 0.4859(5) 0.3436(9) 0.4280(6) 0.047(2) Uani 1 1 d . . . . .
C35 C 0.4745(6) 0.3840(11) 0.5097(6) 0.053(3) Uani 1 1 d . . . . .
C36 C 0.3978(7) 0.3485(12) 0.5565(7) 0.067(3) Uani 1 1 d . . . . .
C37 C 0.3346(8) 0.2605(13) 0.5205(9) 0.087(4) Uani 1 1 d . . . . .
C38 C 0.3440(8) 0.2134(14) 0.4375(9) 0.101(5) Uani 1 1 d . . . . .
C39 C 0.4204(7) 0.2554(12) 0.3960(8) 0.079(4) Uani 1 1 d . . . . .
C40 C 0.5615(5) 0.9111(9) 0.1379(5) 0.0327(18) Uani 1 1 d . . . . .
C41 C 0.5927(5) 1.0481(9) 0.1602(5) 0.0366(19) Uani 1 1 d . . . . .
C42 C 0.5465(6) 1.1726(10) 0.1355(6) 0.045(2) Uani 1 1 d . . . . .
C43 C 0.4682(6) 1.1600(11) 0.0878(6) 0.048(2) Uani 1 1 d . . . . .
C44 C 0.4366(5) 1.0264(11) 0.0624(5) 0.045(2) Uani 1 1 d . . . . .
C45 C 0.4830(5) 0.9048(9) 0.0887(5) 0.0356(19) Uani 1 1 d . . . . .
C46 C 0.2791(9) 0.3595(16) 0.2289(8) 0.097(4) Uani 1 1 d . . . . .
H46 H 0.3424 0.3479 0.2491 0.117 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C46 1.752(14) . ?
Cl2 C46 1.768(15) . ?
Cl3 C46 1.764(14) . ?
F1 C23 1.330(10) . ?
F2 C24 1.346(9) . ?
F3 C25 1.329(8) . ?
F4 C26 1.334(11) . ?
F5 C27 1.350(9) . ?
F6 C29 1.350(10) . ?
F7 C30 1.364(9) . ?
F8 C31 1.343(10) . ?
F9 C32 1.348(10) . ?
F10 C33 1.359(9) . ?
F11 C35 1.361(13) . ?
F12 C36 1.335(12) . ?
F13 C37 1.350(10) . ?
F14 C38 1.324(15) . ?
F15 C39 1.356(13) . ?
F16 C41 1.321(9) . ?
F17 C42 1.313(11) . ?
F18 C43 1.328(10) . ?
F19 C44 1.347(10) . ?
F20 C45 1.349(10) . ?
O1 C1 1.368(8) . ?
O1 C2 1.383(8) . ?
O2 C2 1.193(8) . ?
O3 C12 1.381(9) . ?
O3 C11 1.389(9) . ?
O4 C11 1.194(9) . ?
N1 C1 1.322(10) . ?
N1 C3 1.389(8) . ?
N2 C8 1.366(10) . ?
N2 C5 1.368(8) . ?
N2 H2 0.93(3) . ?
N3 C12 1.299(8) . ?
N3 C10 1.377(9) . ?
N4 C20 1.365(10) . ?
N4 C14 1.393(9) . ?
N4 H4 0.94(3) . ?
N5 C16 1.355(10) . ?
N5 C18 1.378(9) . ?
N5 C17 1.445(9) . ?
C1 C21 1.419(9) . ?
C2 C3 1.473(11) . ?
C3 C4 1.365(11) . ?
C4 C5 1.412(11) . ?
C4 C22 1.508(9) . ?
C5 C6 1.404(10) . ?
C6 C7 1.378(11) . ?
C6 H6 0.9300 . ?
C7 C8 1.411(9) . ?
C7 H7 0.9300 . ?
C8 C9 1.406(10) . ?
C9 C10 1.373(9) . ?
C9 C28 1.488(11) . ?
C10 C11 1.485(10) . ?
C12 C13 1.399(10) . ?
C13 C14 1.378(11) . ?
C13 C34 1.513(9) . ?
C14 C15 1.446(11) . ?
C15 C16 1.375(9) . ?
C15 C19 1.407(11) . ?
C16 H16 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.399(10) . ?
C18 H18 0.9300 . ?
C19 C20 1.438(9) . ?
C20 C21 1.396(10) . ?
C21 C40 1.487(11) . ?
C22 C27 1.358(11) . ?
C22 C23 1.395(11) . ?
C23 C24 1.415(10) . ?
C24 C25 1.350(12) . ?
C25 C26 1.340(12) . ?
C26 C27 1.397(10) . ?
C28 C29 1.378(11) . ?
C28 C33 1.387(11) . ?
C29 C30 1.376(13) . ?
C30 C31 1.372(13) . ?
C31 C32 1.358(12) . ?
C32 C33 1.359(11) . ?
C34 C39 1.353(14) . ?
C34 C35 1.356(13) . ?
C35 C36 1.384(12) . ?
C36 C37 1.355(17) . ?
C37 C38 1.390(18) . ?
C38 C39 1.353(12) . ?
C40 C45 1.380(11) . ?
C40 C41 1.398(12) . ?
C41 C42 1.394(12) . ?
C42 C43 1.368(13) . ?
C43 C44 1.384(14) . ?
C44 C45 1.380(12) . ?
C46 H46 0.9800 . ?

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 O1 C2 106.5(6) . . ?
C12 O3 C11 106.4(5) . . ?
C1 N1 C3 104.6(6) . . ?
C8 N2 C5 110.3(6) . . ?
C8 N2 H2 137(5) . . ?
C5 N2 H2 112(5) . . ?
C12 N3 C10 106.6(6) . . ?
C20 N4 C14 112.9(6) . . ?
C20 N4 H4 125(5) . . ?
C14 N4 H4 122(5) . . ?
C16 N5 C18 111.5(6) . . ?
C16 N5 C17 126.1(7) . . ?
C18 N5 C17 122.4(7) . . ?
N1 C1 O1 115.4(6) . . ?
N1 C1 C21 128.6(7) . . ?
O1 C1 C21 116.0(7) . . ?
O2 C2 O1 121.9(7) . . ?
O2 C2 C3 133.4(7) . . ?
O1 C2 C3 104.6(5) . . ?
C4 C3 N1 126.9(7) . . ?
C4 C3 C2 124.1(6) . . ?
N1 C3 C2 108.9(6) . . ?
C3 C4 C5 126.0(6) . . ?
C3 C4 C22 120.1(7) . . ?
C5 C4 C22 113.9(7) . . ?
N2 C5 C6 106.6(7) . . ?
N2 C5 C4 125.7(6) . . ?
C6 C5 C4 127.7(7) . . ?
C7 C6 C5 108.7(6) . . ?
C7 C6 H6 125.7 . . ?
C5 C6 H6 125.7 . . ?
C6 C7 C8 107.2(7) . . ?
C6 C7 H7 126.4 . . ?
C8 C7 H7 126.4 . . ?
N2 C8 C9 125.3(6) . . ?
N2 C8 C7 107.2(6) . . ?
C9 C8 C7 127.5(7) . . ?
C10 C9 C8 123.7(7) . . ?
C10 C9 C28 119.4(6) . . ?
C8 C9 C28 116.6(6) . . ?
N3 C10 C9 128.3(7) . . ?
N3 C10 C11 108.2(6) . . ?
C9 C10 C11 123.5(7) . . ?
O4 C11 O3 120.4(6) . . ?
O4 C11 C10 135.2(7) . . ?
O3 C11 C10 104.2(6) . . ?
N3 C12 O3 114.6(6) . . ?
N3 C12 C13 130.2(7) . . ?
O3 C12 C13 115.2(6) . . ?
C14 C13 C12 124.5(6) . . ?
C14 C13 C34 114.6(6) . . ?
C12 C13 C34 120.8(7) . . ?
C13 C14 N4 126.6(7) . . ?
C13 C14 C15 128.5(6) . . ?
N4 C14 C15 104.9(7) . . ?
C16 C15 C19 107.9(7) . . ?
C16 C15 C14 143.9(8) . . ?
C19 C15 C14 108.2(6) . . ?
N5 C16 C15 107.3(7) . . ?
N5 C16 H16 126.4 . . ?
C15 C16 H16 126.4 . . ?
N5 C17 H17A 109.5 . . ?
N5 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N5 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N5 C18 C19 105.5(7) . . ?
N5 C18 H18 127.3 . . ?
C19 C18 H18 127.3 . . ?
C18 C19 C15 107.9(6) . . ?
C18 C19 C20 144.2(8) . . ?
C15 C19 C20 107.9(7) . . ?
N4 C20 C21 125.4(6) . . ?
N4 C20 C19 106.2(6) . . ?
C21 C20 C19 128.3(7) . . ?
C1 C21 C20 122.8(7) . . ?
C1 C21 C40 119.3(7) . . ?
C20 C21 C40 117.9(6) . . ?
C27 C22 C23 116.4(6) . . ?
C27 C22 C4 121.6(7) . . ?
C23 C22 C4 121.7(7) . . ?
F1 C23 C24 120.0(8) . . ?
F1 C23 C22 120.0(6) . . ?
C24 C23 C22 120.0(8) . . ?
F2 C24 C25 121.7(7) . . ?
F2 C24 C23 117.6(9) . . ?
C25 C24 C23 120.6(8) . . ?
F3 C25 C26 121.2(9) . . ?
F3 C25 C24 118.5(8) . . ?
C26 C25 C24 120.2(7) . . ?
C25 C26 F4 120.8(7) . . ?
C25 C26 C27 119.4(9) . . ?
F4 C26 C27 119.7(8) . . ?
C22 C27 F5 119.4(6) . . ?
C22 C27 C26 123.2(8) . . ?
F5 C27 C26 117.4(8) . . ?
C29 C28 C33 115.3(7) . . ?
C29 C28 C9 122.7(7) . . ?
C33 C28 C9 122.1(7) . . ?
F6 C29 C28 119.3(8) . . ?
F6 C29 C30 118.7(7) . . ?
C28 C29 C30 122.0(8) . . ?
F7 C30 C31 119.1(9) . . ?
F7 C30 C29 120.6(9) . . ?
C31 C30 C29 120.3(8) . . ?
F8 C31 C32 121.1(9) . . ?
F8 C31 C30 119.8(8) . . ?
C32 C31 C30 119.1(8) . . ?
F9 C32 C31 119.3(8) . . ?
F9 C32 C33 120.9(8) . . ?
C31 C32 C33 119.8(8) . . ?
F10 C33 C32 118.0(7) . . ?
F10 C33 C28 118.5(7) . . ?
C32 C33 C28 123.4(7) . . ?
C39 C34 C35 115.7(8) . . ?
C39 C34 C13 121.2(8) . . ?
C35 C34 C13 123.1(9) . . ?
F11 C35 C34 119.5(7) . . ?
F11 C35 C36 117.3(9) . . ?
C34 C35 C36 123.1(11) . . ?
F12 C36 C37 121.1(9) . . ?
F12 C36 C35 120.9(12) . . ?
C37 C36 C35 117.9(11) . . ?
F13 C37 C36 119.9(12) . . ?
F13 C37 C38 119.0(13) . . ?
C36 C37 C38 121.1(9) . . ?
F14 C38 C39 122.6(12) . . ?
F14 C38 C37 120.3(10) . . ?
C39 C38 C37 116.9(12) . . ?
C34 C39 F15 119.0(7) . . ?
C34 C39 C38 125.1(11) . . ?
F15 C39 C38 115.9(11) . . ?
C45 C40 C41 116.6(7) . . ?
C45 C40 C21 123.4(7) . . ?
C41 C40 C21 119.9(7) . . ?
F16 C41 C42 118.0(7) . . ?
F16 C41 C40 120.0(7) . . ?
C42 C41 C40 122.0(7) . . ?
F17 C42 C43 120.3(9) . . ?
F17 C42 C41 120.8(8) . . ?
C43 C42 C41 118.9(9) . . ?
F18 C43 C42 120.2(9) . . ?
F18 C43 C44 119.0(8) . . ?
C42 C43 C44 120.8(8) . . ?
F19 C44 C45 120.3(9) . . ?
F19 C44 C43 120.6(8) . . ?
C45 C44 C43 119.1(8) . . ?
F20 C45 C44 117.8(7) . . ?
F20 C45 C40 119.6(7) . . ?
C44 C45 C40 122.6(8) . . ?
Cl1 C46 Cl2 108.2(7) . . ?
Cl1 C46 Cl3 110.2(8) . . ?
Cl2 C46 Cl3 109.4(7) . . ?
Cl1 C46 H46 109.7 . . ?
Cl2 C46 H46 109.7 . . ?
Cl3 C46 H46 109.7 . . ?

_refine_diff_density_max         0.450
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.080

####################################################################### 
# 
# 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_4_sq
_database_code_depnum_ccdc_archive 'CCDC 1851807'
loop_
_audit_author_name
_audit_author_address
'YU RAO'
;Peking University
China
;
_audit_update_record             
;
2018-06-26 deposited with the CCDC.	2019-04-30 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            'C45 H7 F20 N5 O6'
_chemical_formula_weight         1093.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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                   18.2714(3)
_cell_length_b                   18.3261(2)
_cell_length_c                   35.2109(6)
_cell_angle_alpha                95.7970(10)
_cell_angle_beta                 97.4290(10)
_cell_angle_gamma                90.0230(10)
_cell_volume                     11630.3(3)
_cell_formula_units_Z            10
_cell_measurement_temperature    179.99(11)
_cell_measurement_reflns_used    34044
_cell_measurement_theta_min      1.7070
_cell_measurement_theta_max      26.5980

_exptl_crystal_description       sheet-like
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_F_000             5400
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.159
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.59906
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      179.99(11)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            138185
_diffrn_reflns_av_unetI/netI     0.0726
_diffrn_reflns_av_R_equivalents  0.0592
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         1.691
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             40971
_reflns_number_gt                24389
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0800P)²+50.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         40971
_refine_ls_number_parameters     3426
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1463
_refine_ls_R_factor_gt           0.0959
_refine_ls_wR_factor_ref         0.2449
_refine_ls_wR_factor_gt          0.2193
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.001

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
F1 F -0.3264(3) 0.8134(2) 0.39730(11) 0.0759(13) Uani 1 1 d . . . . .
F2 F -0.4233(3) 0.9020(3) 0.36320(13) 0.1045(18) Uani 1 1 d . . . . .
F3 F -0.4284(3) 1.0455(3) 0.39120(16) 0.113(2) Uani 1 1 d . . . . .
F4 F -0.3377(3) 1.0950(2) 0.45454(16) 0.1044(18) Uani 1 1 d . . . . .
F5 F -0.2416(2) 1.0054(2) 0.49066(13) 0.0774(14) Uani 1 1 d . . . . .
F6 F 0.07620(19) 0.99826(17) 0.47995(10) 0.0466(8) Uani 1 1 d . . . . .
F7 F 0.1683(2) 1.07418(19) 0.44439(11) 0.0604(10) Uani 1 1 d . . . . .
F8 F 0.2300(2) 1.0052(2) 0.38365(13) 0.0758(13) Uani 1 1 d . . . . .
F9 F 0.1980(2) 0.8631(2) 0.35982(11) 0.0707(12) Uani 1 1 d . . . . .
F10 F 0.1075(2) 0.78694(18) 0.39642(9) 0.0516(9) Uani 1 1 d . . . . .
F11 F 0.1587(2) 0.71296(18) 0.60345(9) 0.0510(9) Uani 1 1 d . . . . .
F12 F 0.2672(2) 0.6376(2) 0.64059(11) 0.0701(12) Uani 1 1 d . . . . .
F13 F 0.2874(2) 0.4952(2) 0.61712(13) 0.0776(13) Uani 1 1 d . . . . .
F14 F 0.1958(2) 0.42573(19) 0.55637(11) 0.0616(10) Uani 1 1 d . . . . .
F15 F 0.08622(19) 0.50132(17) 0.52044(10) 0.0492(9) Uani 1 1 d . . . . .
F16 F -0.2746(3) 0.6861(2) 0.60299(11) 0.0769(13) Uani 1 1 d . . . . .
F17 F -0.3547(3) 0.5967(3) 0.63673(14) 0.113(2) Uani 1 1 d . . . . .
F18 F -0.3749(3) 0.4537(3) 0.60792(17) 0.119(2) Uani 1 1 d . . . . .
F19 F -0.3166(3) 0.4051(2) 0.54428(17) 0.1073(19) Uani 1 1 d . . . . .
F20 F -0.2384(3) 0.4944(2) 0.50859(13) 0.0768(13) Uani 1 1 d . . . . .
O1 O -0.4124(2) 0.6451(3) 0.53052(14) 0.0633(13) Uani 1 1 d . . . . .
O2 O -0.4276(2) 0.8540(3) 0.46914(14) 0.0635(13) Uani 1 1 d . . . . .
O3 O -0.1422(2) 0.9210(2) 0.43280(11) 0.0381(9) Uani 1 1 d . . . . .
O4 O -0.0440(2) 0.9602(2) 0.40815(12) 0.0473(11) Uani 1 1 d . . . . .
O5 O -0.1090(2) 0.57861(19) 0.56733(11) 0.0383(9) Uani 1 1 d . . . . .
O6 O 0.0017(2) 0.5396(2) 0.59201(12) 0.0481(11) Uani 1 1 d . . . . .
N1 N -0.4376(3) 0.7498(3) 0.49981(15) 0.0500(13) Uani 1 1 d . . . . .
N2 N -0.2022(2) 0.7494(2) 0.49976(13) 0.0358(11) Uani 1 1 d . . . . .
H2 H -0.1552 0.7491 0.4995 0.043 Uiso 1 1 calc R U . . .
N3 N -0.0917(2) 0.8338(2) 0.46888(13) 0.0329(10) Uani 1 1 d . . . . .
N4 N 0.0320(2) 0.7498(2) 0.49998(12) 0.0295(10) Uani 1 1 d . . . . .
H4 H -0.0151 0.7496 0.4999 0.035 Uiso 1 1 calc R U . . .
N5 N -0.0769(2) 0.6660(2) 0.53090(13) 0.0337(10) Uani 1 1 d . . . . .
C1 C -0.5150(4) 0.7497(5) 0.4998(3) 0.086(3) Uani 1 1 d . . . . .
H1A H -0.5293 0.7951 0.5127 0.129 Uiso 1 1 calc R U . . .
H1B H -0.5292 0.7096 0.5129 0.129 Uiso 1 1 calc R U . . .
H1C H -0.5390 0.7444 0.4737 0.129 Uiso 1 1 calc R U . . .
C2 C -0.3916(4) 0.6970(4) 0.51549(18) 0.0464(15) Uani 1 1 d . . . . .
C3 C -0.3988(4) 0.8024(4) 0.48411(18) 0.0484(16) Uani 1 1 d . . . . .
C4 C -0.3163(3) 0.7191(3) 0.50929(15) 0.0338(13) Uani 1 1 d . . . . .
C5 C -0.3210(3) 0.7800(3) 0.49045(16) 0.0377(13) Uani 1 1 d . . . . .
C6 C -0.2484(3) 0.8009(3) 0.48351(16) 0.0353(13) Uani 1 1 d . . . . .
C7 C -0.2258(3) 0.8568(3) 0.46310(16) 0.0346(13) Uani 1 1 d . . . . .
C8 C -0.1535(3) 0.8677(3) 0.45657(15) 0.0302(12) Uani 1 1 d . . . . .
C9 C -0.0694(3) 0.9212(3) 0.42882(16) 0.0346(13) Uani 1 1 d . . . . .
C10 C -0.0372(3) 0.8647(3) 0.45296(15) 0.0335(13) Uani 1 1 d . . . . .
C11 C 0.0387(3) 0.8487(3) 0.45842(14) 0.0302(12) Uani 1 1 d . . . . .
C12 C 0.0703(3) 0.7953(3) 0.48103(15) 0.0303(12) Uani 1 1 d . . . . .
C13 C 0.1463(3) 0.7771(3) 0.48846(16) 0.0398(14) Uani 1 1 d . . . . .
H13 H 0.1851 0.7992 0.4790 0.048 Uiso 1 1 calc R U . . .
C14 C 0.1520(3) 0.7225(3) 0.51147(16) 0.0394(14) Uani 1 1 d . . . . .
H14 H 0.1956 0.7003 0.5207 0.047 Uiso 1 1 calc R U . . .
C15 C 0.0802(3) 0.7047(3) 0.51911(15) 0.0303(12) Uani 1 1 d . . . . .
C16 C 0.0590(3) 0.6508(3) 0.54135(15) 0.0320(12) Uani 1 1 d . . . . .
C17 C -0.0135(3) 0.6353(3) 0.54680(15) 0.0305(12) Uani 1 1 d . . . . .
C18 C -0.0341(3) 0.5787(3) 0.57118(15) 0.0331(12) Uani 1 1 d . . . . .
C19 C -0.1320(3) 0.6310(3) 0.54324(15) 0.0308(12) Uani 1 1 d . . . . .
C20 C -0.2075(3) 0.6430(3) 0.53639(16) 0.0359(13) Uani 1 1 d . . . . .
C21 C -0.2395(3) 0.6986(3) 0.51642(16) 0.0360(13) Uani 1 1 d . . . . .
C22 C -0.2816(3) 0.9067(3) 0.44538(16) 0.0380(13) Uani 1 1 d . . . . .
C23 C -0.3287(4) 0.8835(4) 0.41207(17) 0.0494(16) Uani 1 1 d . . . . .
C24 C -0.3774(4) 0.9282(4) 0.3946(2) 0.069(2) Uani 1 1 d . . . . .
C25 C -0.3805(5) 0.9998(4) 0.4088(2) 0.074(2) Uani 1 1 d . . . . .
C26 C -0.3359(4) 1.0252(4) 0.4407(2) 0.066(2) Uani 1 1 d . . . . .
C27 C -0.2869(4) 0.9782(4) 0.45917(19) 0.0510(16) Uani 1 1 d . . . . .
C28 C 0.0892(3) 0.8911(3) 0.43879(15) 0.0335(12) Uani 1 1 d . . . . .
C29 C 0.1063(3) 0.9639(3) 0.44999(16) 0.0363(13) Uani 1 1 d . . . . .
C30 C 0.1522(3) 1.0040(3) 0.43205(18) 0.0427(15) Uani 1 1 d . . . . .
C31 C 0.1830(3) 0.9686(3) 0.40162(18) 0.0463(16) Uani 1 1 d . . . . .
C32 C 0.1677(4) 0.8966(3) 0.38997(17) 0.0456(15) Uani 1 1 d . . . . .
C33 C 0.1221(3) 0.8582(3) 0.40834(16) 0.0407(14) Uani 1 1 d . . . . .
C34 C 0.1196(3) 0.6089(3) 0.56119(15) 0.0343(13) Uani 1 1 d . . . . .
C35 C 0.1673(3) 0.6421(3) 0.59181(16) 0.0398(14) Uani 1 1 d . . . . .
C36 C 0.2218(4) 0.6039(3) 0.61025(18) 0.0486(16) Uani 1 1 d . . . . .
C37 C 0.2313(4) 0.5310(4) 0.59870(19) 0.0511(17) Uani 1 1 d . . . . .
C38 C 0.1863(3) 0.4964(3) 0.56848(18) 0.0438(15) Uani 1 1 d . . . . .
C39 C 0.1311(3) 0.5361(3) 0.55003(16) 0.0377(13) Uani 1 1 d . . . . .
C40 C -0.2551(3) 0.5931(3) 0.55430(17) 0.0398(14) Uani 1 1 d . . . . .
C41 C -0.2847(4) 0.6158(3) 0.58766(19) 0.0506(16) Uani 1 1 d . . . . .
C42 C -0.3241(5) 0.5713(4) 0.6051(2) 0.069(2) Uani 1 1 d . . . . .
C43 C -0.3356(5) 0.4992(4) 0.5899(2) 0.072(2) Uani 1 1 d . . . . .
C44 C -0.3079(4) 0.4751(4) 0.5577(2) 0.067(2) Uani 1 1 d . . . . .
C45 C -0.2672(4) 0.5211(3) 0.5403(2) 0.0509(16) Uani 1 1 d . . . . .
F21 F 0.5140(2) 0.1921(2) 0.86381(13) 0.0750(12) Uani 1 1 d . . . . .
F22 F 0.4679(3) 0.0620(3) 0.88153(17) 0.113(2) Uani 1 1 d . . . . .
F23 F 0.5308(3) -0.0631(3) 0.85420(18) 0.125(3) Uani 1 1 d . . . . .
F24 F 0.6250(3) -0.0578(2) 0.80151(18) 0.114(2) Uani 1 1 d . . . . .
F25 F 0.6574(3) 0.0710(2) 0.77826(13) 0.0762(12) Uani 1 1 d . . . . .
F26 F 0.3905(2) 0.4006(2) 0.72701(14) 0.0709(12) Uani 1 1 d . . . . .
F27 F 0.2749(2) 0.3906(2) 0.67091(18) 0.0992(18) Uani 1 1 d . . . . .
F28 F 0.2950(3) 0.3393(2) 0.59825(17) 0.121(2) Uani 1 1 d . . . . .
F29 F 0.4320(4) 0.3050(3) 0.58132(13) 0.123(2) Uani 1 1 d . . . . .
F30 F 0.5475(3) 0.3177(3) 0.63739(12) 0.0811(13) Uani 1 1 d . . . . .
F31 F 0.7571(2) 0.67746(19) 0.79340(13) 0.0678(12) Uani 1 1 d . . . . .
F32 F 0.8108(3) 0.7876(2) 0.76007(19) 0.137(3) Uani 1 1 d . . . . .
F33 F 0.8667(3) 0.7595(4) 0.6925(2) 0.162(4) Uani 1 1 d . . . . .
F34 F 0.8622(3) 0.6199(4) 0.65670(16) 0.138(3) Uani 1 1 d . . . . .
F35 F 0.8031(3) 0.5120(3) 0.68874(12) 0.0803(13) Uani 1 1 d . . . . .
F36 F 0.97312(19) 0.3343(2) 0.83788(11) 0.0570(10) Uani 1 1 d . . . . .
F37 F 1.0958(2) 0.3440(3) 0.88966(14) 0.0841(14) Uani 1 1 d . . . . .
F38 F 1.0866(2) 0.3963(3) 0.96415(13) 0.0896(15) Uani 1 1 d . . . . .
F39 F 0.9535(3) 0.4352(3) 0.98615(11) 0.0826(14) Uani 1 1 d . . . . .
F40 F 0.8317(2) 0.4234(2) 0.93444(11) 0.0639(11) Uani 1 1 d . . . . .
O7 O 0.8951(2) 0.2388(2) 0.92457(13) 0.0534(12) Uani 1 1 d . . . . .
O8 O 0.6885(2) 0.0962(2) 0.89231(12) 0.0438(10) Uani 1 1 d . . . . .
O9 O 0.5276(2) 0.19809(19) 0.75956(11) 0.0373(9) Uani 1 1 d . . . . .
O10 O 0.4523(2) 0.2171(2) 0.70584(12) 0.0457(10) Uani 1 1 d . . . . .
O11 O 0.87320(19) 0.48256(19) 0.83793(10) 0.0349(9) Uani 1 1 d . . . . .
O12 O 0.8855(2) 0.5866(2) 0.81038(12) 0.0475(11) Uani 1 1 d . . . . .
N6 N 0.7960(3) 0.1591(2) 0.91570(14) 0.0391(12) Uani 1 1 d . . . . .
N7 N 0.7185(2) 0.3005(2) 0.83008(12) 0.0276(10) Uani 1 1 d . . . . .
H7 H 0.7035 0.3283 0.8125 0.033 Uiso 1 1 calc R U . . .
N8 N 0.5997(2) 0.3008(2) 0.76764(13) 0.0311(10) Uani 1 1 d . . . . .
N9 N 0.6456(2) 0.4378(2) 0.74352(12) 0.0310(10) Uani 1 1 d . . . . .
H9 H 0.6628 0.4085 0.7600 0.037 Uiso 1 1 calc R U . . .
N10 N 0.7676(2) 0.4351(2) 0.80322(12) 0.0277(10) Uani 1 1 d . . . . .
C46 C 0.8245(4) 0.1096(4) 0.9441(2) 0.062(2) Uani 1 1 d . . . . .
H46A H 0.7846 0.0808 0.9503 0.093 Uiso 1 1 calc R U . . .
H46B H 0.8475 0.1378 0.9670 0.093 Uiso 1 1 calc R U . . .
H46C H 0.8602 0.0776 0.9337 0.093 Uiso 1 1 calc R U . . .
C47 C 0.8347(3) 0.2211(3) 0.90912(16) 0.0356(13) Uani 1 1 d . . . . .
C48 C 0.7292(3) 0.1475(3) 0.89204(15) 0.0333(13) Uani 1 1 d . . . . .
C49 C 0.7844(3) 0.2547(3) 0.87942(15) 0.0281(12) Uani 1 1 d . . . . .
C50 C 0.7244(3) 0.2109(3) 0.86840(15) 0.0273(11) Uani 1 1 d . . . . .
C51 C 0.6812(3) 0.2377(3) 0.83628(15) 0.0282(11) Uani 1 1 d . . . . .
C52 C 0.6193(3) 0.2077(3) 0.81334(16) 0.0312(12) Uani 1 1 d . . . . .
C53 C 0.5858(3) 0.2381(3) 0.78107(16) 0.0317(12) Uani 1 1 d . . . . .
C54 C 0.5019(3) 0.2386(3) 0.72974(17) 0.0374(13) Uani 1 1 d . . . . .
C55 C 0.5477(3) 0.3058(3) 0.73655(15) 0.0330(12) Uani 1 1 d . . . . .
C56 C 0.5363(3) 0.3635(3) 0.71460(16) 0.0334(13) Uani 1 1 d . . . . .
C57 C 0.5807(3) 0.4264(3) 0.71844(15) 0.0338(13) Uani 1 1 d . . . . .
C58 C 0.5724(3) 0.4893(3) 0.69787(16) 0.0398(14) Uani 1 1 d . . . . .
H58 H 0.5333 0.4979 0.6793 0.048 Uiso 1 1 calc R U . . .
C59 C 0.6312(3) 0.5348(3) 0.70992(16) 0.0375(14) Uani 1 1 d . . . . .
H59 H 0.6392 0.5799 0.7010 0.045 Uiso 1 1 calc R U . . .
C60 C 0.6781(3) 0.5020(3) 0.73828(15) 0.0315(12) Uani 1 1 d . . . . .
C61 C 0.7462(3) 0.5293(3) 0.75807(15) 0.0301(12) Uani 1 1 d . . . . .
C62 C 0.7851(3) 0.4982(3) 0.78854(15) 0.0289(12) Uani 1 1 d . . . . .
C63 C 0.8521(3) 0.5310(3) 0.81117(16) 0.0347(13) Uani 1 1 d . . . . .
C64 C 0.8206(3) 0.4270(3) 0.83188(14) 0.0272(11) Uani 1 1 d . . . . .
C65 C 0.8314(3) 0.3718(3) 0.85621(15) 0.0310(12) Uani 1 1 d . . . . .
C66 C 0.7824(3) 0.3132(3) 0.85542(15) 0.0277(11) Uani 1 1 d . . . . .
C67 C 0.5889(3) 0.1364(3) 0.82234(17) 0.0370(13) Uani 1 1 d . . . . .
C68 C 0.5405(4) 0.1314(4) 0.8472(2) 0.0527(17) Uani 1 1 d . . . . .
C69 C 0.5166(4) 0.0637(5) 0.8585(2) 0.068(2) Uani 1 1 d . . . . .
C70 C 0.5491(5) 0.0031(4) 0.8422(3) 0.074(3) Uani 1 1 d . . . . .
C71 C 0.5950(5) 0.0045(4) 0.8167(3) 0.072(2) Uani 1 1 d . . . . .
C72 C 0.6140(4) 0.0702(3) 0.8053(2) 0.0528(18) Uani 1 1 d . . . . .
C73 C 0.4714(3) 0.3599(3) 0.68318(16) 0.0403(15) Uani 1 1 d . . . . .
C74 C 0.4030(3) 0.3775(3) 0.69093(19) 0.0410(14) Uani 1 1 d . . . . .
C75 C 0.3424(4) 0.3715(4) 0.6622(3) 0.067(2) Uani 1 1 d . . . . .
C76 C 0.3534(5) 0.3478(4) 0.6257(3) 0.079(3) Uani 1 1 d . . . . .
C77 C 0.4214(5) 0.3294(4) 0.6174(2) 0.073(2) Uani 1 1 d . . . . .
C78 C 0.4813(4) 0.3369(4) 0.64622(19) 0.0555(18) Uani 1 1 d . . . . .
C79 C 0.7791(3) 0.5925(3) 0.74244(17) 0.0379(14) Uani 1 1 d . . . . .
C80 C 0.7827(4) 0.6629(3) 0.7599(2) 0.0480(16) Uani 1 1 d . . . . .
C81 C 0.8120(5) 0.7199(4) 0.7435(3) 0.083(3) Uani 1 1 d . . . . .
C82 C 0.8407(5) 0.7043(6) 0.7085(3) 0.093(4) Uani 1 1 d . . . . .
C83 C 0.8358(4) 0.6360(7) 0.6910(3) 0.092(3) Uani 1 1 d . . . . .
C84 C 0.8061(4) 0.5801(4) 0.7072(2) 0.0561(18) Uani 1 1 d . . . . .
C85 C 0.8990(3) 0.3776(3) 0.88529(16) 0.0334(13) Uani 1 1 d . . . . .
C86 C 0.9674(3) 0.3580(3) 0.87441(18) 0.0420(14) Uani 1 1 d . . . . .
C87 C 1.0302(4) 0.3643(4) 0.9010(2) 0.0547(18) Uani 1 1 d . . . . .
C88 C 1.0255(4) 0.3898(4) 0.9383(2) 0.059(2) Uani 1 1 d . . . . .
C89 C 0.9589(4) 0.4100(3) 0.94998(17) 0.0515(18) Uani 1 1 d . . . . .
C90 C 0.8963(3) 0.4037(3) 0.92321(17) 0.0410(14) Uani 1 1 d . . . . .
F41 F 1.3854(2) 0.9223(2) 0.93366(11) 0.0623(10) Uani 1 1 d . . . . .
F42 F 1.2880(3) 0.9365(3) 0.98495(11) 0.0764(12) Uani 1 1 d . . . . .
F43 F 1.1436(2) 0.9002(2) 0.96206(12) 0.0721(12) Uani 1 1 d . . . . .
F44 F 1.0982(2) 0.8463(3) 0.88791(13) 0.0743(12) Uani 1 1 d . . . . .
F45 F 1.19618(19) 0.8351(2) 0.83656(10) 0.0557(9) Uani 1 1 d . . . . .
F46 F 1.2938(2) 1.0123(3) 0.68796(12) 0.0782(13) Uani 1 1 d . . . . .
F47 F 1.2175(3) 1.1198(4) 0.65599(16) 0.134(3) Uani 1 1 d . . . . .
F48 F 1.2303(4) 1.2604(4) 0.6929(2) 0.162(3) Uani 1 1 d . . . . .
F49 F 1.3207(4) 1.2876(2) 0.7604(2) 0.140(3) Uani 1 1 d . . . . .
F50 F 1.3909(2) 1.17760(19) 0.79310(13) 0.0689(12) Uani 1 1 d . . . . .
F51 F 1.5230(3) 0.8159(3) 0.63739(12) 0.0805(13) Uani 1 1 d . . . . .
F52 F 1.6102(4) 0.8027(3) 0.58157(13) 0.119(2) Uani 1 1 d . . . . .
F53 F 1.7551(4) 0.8380(2) 0.59775(17) 0.120(2) Uani 1 1 d . . . . .
F54 F 1.8120(3) 0.8903(2) 0.66978(18) 0.1014(18) Uani 1 1 d . . . . .
F55 F 1.7245(2) 0.9008(2) 0.72624(13) 0.0677(11) Uani 1 1 d . . . . .
F56 F 1.6695(2) 0.6920(2) 0.86267(14) 0.0818(14) Uani 1 1 d . . . . .
F57 F 1.7241(3) 0.5616(3) 0.88084(18) 0.117(2) Uani 1 1 d . . . . .
F58 F 1.6479(4) 0.4380(3) 0.8547(2) 0.137(3) Uani 1 1 d . . . . .
F59 F 1.5268(4) 0.4419(2) 0.80233(18) 0.118(2) Uani 1 1 d . . . . .
F60 F 1.4825(3) 0.5700(2) 0.77848(14) 0.0843(14) Uani 1 1 d . . . . .
O13 O 1.5049(2) 0.5945(2) 0.89096(12) 0.0432(10) Uani 1 1 d . . . . .
O14 O 1.3148(3) 0.7379(2) 0.92306(14) 0.0571(13) Uani 1 1 d . . . . .
O15 O 1.2963(2) 0.98236(19) 0.83695(11) 0.0353(9) Uani 1 1 d . . . . .
O16 O 1.2703(2) 1.0860(2) 0.80917(12) 0.0466(11) Uani 1 1 d . . . . .
O17 O 1.6031(2) 0.69779(18) 0.75944(11) 0.0377(9) Uani 1 1 d . . . . .
O18 O 1.6523(2) 0.7172(2) 0.70564(12) 0.0454(10) Uani 1 1 d . . . . .
N11 N 1.4087(3) 0.6574(2) 0.91396(14) 0.0399(12) Uani 1 1 d . . . . .
N12 N 1.4475(2) 0.8004(2) 0.82965(12) 0.0276(10) Uani 1 1 d . . . . .
H12 H 1.4545 0.8283 0.8122 0.033 Uiso 1 1 calc R U . . .
N13 N 1.3855(2) 0.9352(2) 0.80258(13) 0.0290(10) Uani 1 1 d . . . . .
N14 N 1.4776(2) 0.9375(2) 0.74281(12) 0.0306(10) Uani 1 1 d . . . . .
H14A H 1.4679 0.9076 0.7588 0.037 Uiso 1 1 calc R U . . .
N15 N 1.5358(2) 0.8004(2) 0.76751(13) 0.0328(10) Uani 1 1 d . . . . .
C91 C 1.3931(4) 0.6075(4) 0.9418(2) 0.064(2) Uani 1 1 d . . . . .
H91A H 1.3874 0.6352 0.9659 0.097 Uiso 1 1 calc R U . . .
H91B H 1.4333 0.5741 0.9456 0.097 Uiso 1 1 calc R U . . .
H91C H 1.3485 0.5803 0.9323 0.097 Uiso 1 1 calc R U . . .
C92 C 1.4641(3) 0.6461(3) 0.89066(15) 0.0333(13) Uani 1 1 d . . . . .
C93 C 1.3677(4) 0.7207(3) 0.90779(18) 0.0419(15) Uani 1 1 d . . . . .
C94 C 1.4593(3) 0.7101(2) 0.86778(15) 0.0284(12) Uani 1 1 d . . . . .
C95 C 1.4042(3) 0.7541(3) 0.87848(15) 0.0301(12) Uani 1 1 d . . . . .
C96 C 1.3958(3) 0.8130(3) 0.85467(15) 0.0285(12) Uani 1 1 d . . . . .
C97 C 1.3475(3) 0.8716(3) 0.85548(15) 0.0293(12) Uani 1 1 d . . . . .
C98 C 1.3460(3) 0.9265(3) 0.83108(15) 0.0289(12) Uani 1 1 d . . . . .
C99 C 1.3045(3) 1.0305(3) 0.80999(16) 0.0363(13) Uani 1 1 d . . . . .
C100 C 1.3610(3) 0.9982(3) 0.78803(15) 0.0298(12) Uani 1 1 d . . . . .
C101 C 1.3847(3) 1.0293(3) 0.75740(15) 0.0284(12) Uani 1 1 d . . . . .
C102 C 1.4429(3) 1.0027(3) 0.73820(15) 0.0310(12) Uani 1 1 d . . . . .
C103 C 1.4762(3) 1.0351(3) 0.70999(15) 0.0352(13) Uani 1 1 d . . . . .
H103 H 1.4643 1.0802 0.7011 0.042 Uiso 1 1 calc R U . . .
C104 C 1.5292(3) 0.9889(3) 0.69804(17) 0.0394(14) Uani 1 1 d . . . . .
H104 H 1.5596 0.9971 0.6796 0.047 Uiso 1 1 calc R U . . .
C105 C 1.5300(3) 0.9266(3) 0.71839(16) 0.0344(13) Uani 1 1 d . . . . .
C106 C 1.5726(3) 0.8632(3) 0.71453(16) 0.0345(13) Uani 1 1 d . . . . .
C107 C 1.5725(3) 0.8056(3) 0.73630(16) 0.0335(13) Uani 1 1 d . . . . .
C108 C 1.6147(3) 0.7381(3) 0.72984(17) 0.0371(13) Uani 1 1 d . . . . .
C109 C 1.5559(3) 0.7373(3) 0.78064(16) 0.0316(12) Uani 1 1 d . . . . .
C110 C 1.5379(3) 0.7072(3) 0.81324(16) 0.0320(12) Uani 1 1 d . . . . .
C111 C 1.4868(3) 0.7375(3) 0.83590(15) 0.0289(12) Uani 1 1 d . . . . .
C112 C 1.3147(3) 0.9036(3) 0.92196(17) 0.0407(14) Uani 1 1 d . . . . .
C113 C 1.2649(4) 0.9112(3) 0.94839(18) 0.0496(17) Uani 1 1 d . . . . .
C114 C 1.1923(4) 0.8925(3) 0.93647(19) 0.0481(16) Uani 1 1 d . . . . .
C115 C 1.1695(3) 0.8659(3) 0.8990(2) 0.0473(16) Uani 1 1 d . . . . .
C116 C 1.2197(3) 0.8594(3) 0.87322(17) 0.0387(14) Uani 1 1 d . . . . .
C117 C 1.2935(3) 0.8779(3) 0.88409(16) 0.0334(13) Uani 1 1 d . . . . .
C118 C 1.3444(3) 1.0930(3) 0.74175(17) 0.0363(13) Uani 1 1 d . . . . .
C119 C 1.2999(4) 1.0796(4) 0.7070(2) 0.0555(18) Uani 1 1 d . . . . .
C120 C 1.2611(4) 1.1353(6) 0.6904(2) 0.082(3) Uani 1 1 d . . . . .
C121 C 1.2651(6) 1.2036(6) 0.7083(3) 0.095(4) Uani 1 1 d . . . . .
C122 C 1.3105(6) 1.2201(4) 0.7432(3) 0.084(3) Uani 1 1 d . . . . .
C123 C 1.3490(4) 1.1631(3) 0.7594(2) 0.0504(17) Uani 1 1 d . . . . .
C124 C 1.6218(4) 0.8593(3) 0.68339(17) 0.0414(14) Uani 1 1 d . . . . .
C125 C 1.5936(4) 0.8359(4) 0.6459(2) 0.0563(18) Uani 1 1 d . . . . .
C126 C 1.6393(5) 0.8278(4) 0.6176(2) 0.073(2) Uani 1 1 d . . . . .
C127 C 1.7121(6) 0.8464(4) 0.6265(3) 0.077(3) Uani 1 1 d . . . . .
C128 C 1.7403(4) 0.8713(3) 0.6618(3) 0.062(2) Uani 1 1 d . . . . .
C129 C 1.6943(3) 0.8769(3) 0.69067(18) 0.0382(14) Uani 1 1 d . . . . .
C130 C 1.5726(3) 0.6364(3) 0.82182(18) 0.0382(14) Uani 1 1 d . . . . .
C131 C 1.6342(4) 0.6315(4) 0.8471(2) 0.0578(19) Uani 1 1 d . . . . .
C132 C 1.6625(5) 0.5635(5) 0.8570(2) 0.071(2) Uani 1 1 d . . . . .
C133 C 1.6230(6) 0.5028(5) 0.8429(3) 0.083(3) Uani 1 1 d . . . . .
C134 C 1.5643(6) 0.5045(4) 0.8172(3) 0.076(3) Uani 1 1 d . . . . .
C135 C 1.5393(4) 0.5699(3) 0.8054(2) 0.0517(18) Uani 1 1 d . . . . .
F61 F 0.8928(2) -0.0674(2) 0.92788(11) 0.0623(10) Uani 1 1 d . . . . .
F62 F 0.8032(3) -0.0600(2) 0.98346(11) 0.0787(13) Uani 1 1 d . . . . .
F63 F 0.6616(3) -0.1074(3) 0.96685(14) 0.0911(15) Uani 1 1 d . . . . .
F64 F 0.6093(2) -0.1652(3) 0.89409(14) 0.0831(14) Uani 1 1 d . . . . .
F65 F 0.6986(2) -0.1698(2) 0.83844(11) 0.0587(10) Uani 1 1 d . . . . .
F66 F 0.7341(2) 0.05073(19) 0.70628(11) 0.0620(11) Uani 1 1 d . . . . .
F67 F 0.6675(2) 0.1767(2) 0.69033(14) 0.0838(14) Uani 1 1 d . . . . .
F68 F 0.7338(2) 0.30680(19) 0.71778(12) 0.0656(11) Uani 1 1 d . . . . .
F69 F 0.8625(2) 0.30995(18) 0.76518(12) 0.0685(12) Uani 1 1 d . . . . .
F70 F 0.9241(2) 0.18450(18) 0.78536(11) 0.0619(11) Uani 1 1 d . . . . .
F71 F 0.9552(3) -0.1409(2) 0.61723(11) 0.0816(14) Uani 1 1 d . . . . .
F72 F 1.0207(4) -0.1219(3) 0.55509(12) 0.117(2) Uani 1 1 d . . . . .
F73 F 1.1688(4) -0.1056(3) 0.56121(15) 0.132(3) Uani 1 1 d . . . . .
F74 F 1.2522(4) -0.1097(3) 0.63101(18) 0.121(2) Uani 1 1 d . . . . .
F75 F 1.1871(2) -0.1235(2) 0.69407(13) 0.0699(11) Uani 1 1 d . . . . .
F76 F 1.1472(2) -0.3130(2) 0.85196(11) 0.0551(9) Uani 1 1 d . . . . .
F77 F 1.1965(2) -0.4473(2) 0.86450(12) 0.0749(12) Uani 1 1 d . . . . .
F78 F 1.1236(2) -0.5674(2) 0.82585(14) 0.0781(14) Uani 1 1 d . . . . .
F79 F 1.0116(2) -0.55150(19) 0.76904(14) 0.0750(13) Uani 1 1 d . . . . .
F80 F 0.9722(2) -0.41670(18) 0.75074(10) 0.0526(9) Uani 1 1 d . . . . .
O19 O 0.8251(2) -0.2604(2) 0.91924(13) 0.0498(11) Uani 1 1 d . . . . .
O20 O 1.0111(2) -0.4008(2) 0.87884(12) 0.0436(10) Uani 1 1 d . . . . .
O21 O 0.8053(2) -0.00476(19) 0.84107(11) 0.0382(9) Uani 1 1 d . . . . .
O22 O 0.7901(3) 0.1080(2) 0.82111(13) 0.0571(13) Uani 1 1 d . . . . .
O23 O 1.0788(2) -0.29555(19) 0.73832(12) 0.0450(11) Uani 1 1 d . . . . .
O24 O 1.1166(3) -0.2757(2) 0.68180(14) 0.0692(16) Uani 1 1 d . . . . .
N16 N 0.9178(3) -0.3405(2) 0.90547(14) 0.0396(12) Uani 1 1 d . . . . .
N17 N 0.9408(2) -0.1944(2) 0.81953(12) 0.0279(10) Uani 1 1 d . . . . .
H17 H 0.9456 -0.1651 0.8024 0.033 Uiso 1 1 calc R U . . .
N18 N 0.8755(2) -0.0572(2) 0.79701(13) 0.0299(10) Uani 1 1 d . . . . .
N19 N 0.9475(3) -0.0553(2) 0.72945(12) 0.0335(11) Uani 1 1 d . . . . .
H19 H 0.9422 -0.0852 0.7463 0.040 Uiso 1 1 calc R U . . .
N20 N 1.0114(3) -0.1935(2) 0.74988(13) 0.0342(11) Uani 1 1 d . . . . .
C136 C 0.9093(4) -0.3896(4) 0.9346(2) 0.0561(18) Uani 1 1 d . . . . .
H13A H 0.8648 -0.4183 0.9271 0.084 Uiso 1 1 calc R U . . .
H13B H 0.9064 -0.3613 0.9588 0.084 Uiso 1 1 calc R U . . .
H13C H 0.9509 -0.4215 0.9370 0.084 Uiso 1 1 calc R U . . .
C137 C 0.8750(3) -0.2780(3) 0.90108(17) 0.0367(13) Uani 1 1 d . . . . .
C138 C 0.9689(3) -0.3511(3) 0.87949(16) 0.0353(13) Uani 1 1 d . . . . .
C139 C 0.9571(3) -0.2873(3) 0.85542(15) 0.0292(12) Uani 1 1 d . . . . .
C140 C 0.9043(3) -0.2439(3) 0.86916(16) 0.0316(12) Uani 1 1 d . . . . .
C141 C 0.8934(3) -0.1829(3) 0.84683(15) 0.0302(12) Uani 1 1 d . . . . .
C142 C 0.8476(3) -0.1228(3) 0.85115(16) 0.0325(12) Uani 1 1 d . . . . .
C143 C 0.8454(3) -0.0648(3) 0.82865(15) 0.0293(12) Uani 1 1 d . . . . .
C144 C 0.8129(3) 0.0474(3) 0.81596(16) 0.0384(14) Uani 1 1 d . . . . .
C145 C 0.8546(3) 0.0103(3) 0.78645(15) 0.0287(12) Uani 1 1 d . . . . .
C146 C 0.8698(3) 0.0419(3) 0.75434(15) 0.0301(12) Uani 1 1 d . . . . .
C147 C 0.9148(3) 0.0119(3) 0.72795(14) 0.0299(12) Uani 1 1 d . . . . .
C148 C 0.9393(3) 0.0436(3) 0.69680(15) 0.0362(13) Uani 1 1 d . . . . .
H148 H 0.9268 0.0897 0.6893 0.043 Uiso 1 1 calc R U . . .
C149 C 0.9843(3) -0.0047(3) 0.67983(16) 0.0411(14) Uani 1 1 d . . . . .
H149 H 1.0076 0.0024 0.6585 0.049 Uiso 1 1 calc R U . . .
C150 C 0.9900(3) -0.0677(3) 0.70006(15) 0.0350(13) Uani 1 1 d . . . . .
C151 C 1.0309(4) -0.1314(3) 0.69321(16) 0.0405(14) Uani 1 1 d . . . . .
C152 C 1.0396(3) -0.1886(3) 0.71588(16) 0.0380(14) Uani 1 1 d . . . . .
C153 C 1.0826(4) -0.2548(3) 0.70708(18) 0.0466(16) Uani 1 1 d . . . . .
C154 C 1.0357(3) -0.2558(3) 0.76212(17) 0.0359(13) Uani 1 1 d . . . . .
C155 C 1.0248(3) -0.2877(3) 0.79587(16) 0.0314(12) Uani 1 1 d . . . . .
C156 C 0.9799(3) -0.2583(3) 0.82271(16) 0.0311(12) Uani 1 1 d . . . . .
C157 C 0.8220(4) -0.0917(3) 0.91924(17) 0.0424(15) Uani 1 1 d . . . . .
C158 C 0.7979(3) -0.1188(3) 0.88227(17) 0.0358(13) Uani 1 1 d . . . . .
C159 C 0.7252(3) -0.1422(3) 0.87431(17) 0.0408(14) Uani 1 1 d . . . . .
C160 C 0.6799(4) -0.1396(4) 0.9027(2) 0.0563(18) Uani 1 1 d . . . . .
C161 C 0.7058(4) -0.1106(4) 0.9393(2) 0.0551(18) Uani 1 1 d . . . . .
C162 C 0.7773(4) -0.0867(3) 0.94813(17) 0.0490(17) Uani 1 1 d . . . . .
C163 C 0.8333(3) 0.1132(3) 0.74556(14) 0.0298(12) Uani 1 1 d . . . . .
C164 C 0.7670(3) 0.1142(3) 0.72135(17) 0.0414(14) Uani 1 1 d . . . . .
C165 C 0.7328(4) 0.1792(3) 0.71305(17) 0.0463(16) Uani 1 1 d . . . . .
C166 C 0.7654(4) 0.2439(3) 0.72676(17) 0.0435(15) Uani 1 1 d . . . . .
C167 C 0.8300(4) 0.2456(3) 0.75087(18) 0.0439(15) Uani 1 1 d . . . . .
C168 C 0.8624(3) 0.1805(3) 0.76042(16) 0.0343(13) Uani 1 1 d . . . . .
C169 C 1.0692(4) -0.1327(3) 0.65747(17) 0.0465(17) Uani 1 1 d . . . . .
C170 C 1.0278(5) -0.1341(3) 0.62132(19) 0.061(2) Uani 1 1 d . . . . .
C171 C 1.0619(7) -0.1247(4) 0.5893(2) 0.074(3) Uani 1 1 d . . . . .
C172 C 1.1348(8) -0.1161(4) 0.5921(3) 0.087(3) Uani 1 1 d . . . . .
C173 C 1.1788(6) -0.1163(4) 0.6278(3) 0.075(3) Uani 1 1 d . . . . .
C174 C 1.1440(5) -0.1243(3) 0.6599(2) 0.058(2) Uani 1 1 d . . . . .
C175 C 1.0571(3) -0.3608(3) 0.80166(17) 0.0339(13) Uani 1 1 d . . . . .
C176 C 1.1142(3) -0.3704(3) 0.82974(18) 0.0409(14) Uani 1 1 d . . . . .
C177 C 1.1396(3) -0.4406(4) 0.83654(19) 0.0509(18) Uani 1 1 d . . . . .
C178 C 1.1027(4) -0.5000(3) 0.8171(2) 0.0535(18) Uani 1 1 d . . . . .
C179 C 1.0468(4) -0.4922(3) 0.7878(2) 0.0490(16) Uani 1 1 d . . . . .
C180 C 1.0254(3) -0.4231(3) 0.78010(17) 0.0393(14) Uani 1 1 d . . . . .
F81 F 1.0276(2) 0.1853(2) 0.85094(11) 0.0558(9) Uani 1 1 d . . . . .
F82 F 0.9850(2) 0.0508(2) 0.86286(12) 0.0743(12) Uani 1 1 d . . . . .
F83 F 1.0395(2) -0.0688(2) 0.82439(14) 0.0782(14) Uani 1 1 d . . . . .
F84 F 1.1237(2) -0.05227(18) 0.76769(14) 0.0722(12) Uani 1 1 d . . . . .
F85 F 1.1535(2) 0.08333(19) 0.74994(11) 0.0539(9) Uani 1 1 d . . . . .
F86 F 0.9086(2) 0.3766(2) 0.69431(14) 0.0736(12) Uani 1 1 d . . . . .
F87 F 0.8109(3) 0.3897(3) 0.63188(19) 0.130(3) Uani 1 1 d . . . . .
F88 F 0.8589(4) 0.3948(3) 0.56221(15) 0.135(3) Uani 1 1 d . . . . .
F89 F 1.0040(4) 0.3789(3) 0.55515(12) 0.121(2) Uani 1 1 d . . . . .
F90 F 1.1012(3) 0.3604(3) 0.61707(11) 0.0826(14) Uani 1 1 d . . . . .
F91 F 1.2177(2) 0.68440(18) 0.78465(12) 0.0601(10) Uani 1 1 d . . . . .
F92 F 1.2698(2) 0.81001(18) 0.76473(12) 0.0659(11) Uani 1 1 d . . . . .
F93 F 1.3759(2) 0.80624(19) 0.71787(11) 0.0646(11) Uani 1 1 d . . . . .
F94 F 1.4284(3) 0.6762(2) 0.69073(14) 0.0817(14) Uani 1 1 d . . . . .
F95 F 1.3690(2) 0.55011(19) 0.70659(12) 0.0630(11) Uani 1 1 d . . . . .
F96 F 1.4691(2) 0.3294(2) 0.83671(11) 0.0611(10) Uani 1 1 d . . . . .
F97 F 1.5878(2) 0.3358(3) 0.89142(14) 0.0811(13) Uani 1 1 d . . . . .
F98 F 1.5744(3) 0.3950(3) 0.96396(13) 0.0846(14) Uani 1 1 d . . . . .
F99 F 1.4408(3) 0.4403(2) 0.98203(12) 0.0804(13) Uani 1 1 d . . . . .
F100 F 1.3220(2) 0.4309(2) 0.92778(11) 0.0661(11) Uani 1 1 d . . . . .
O25 O 1.1797(2) 0.0968(2) 0.87731(12) 0.0419(10) Uani 1 1 d . . . . .
O26 O 1.3849(3) 0.2392(2) 0.91788(13) 0.0550(12) Uani 1 1 d . . . . .
O27 O 1.0399(2) 0.20421(19) 0.73789(11) 0.0465(11) Uani 1 1 d . . . . .
O28 O 0.9726(3) 0.2247(2) 0.68146(14) 0.0710(16) Uani 1 1 d . . . . .
O29 O 1.3642(2) 0.4950(2) 0.84026(12) 0.0447(10) Uani 1 1 d . . . . .
O30 O 1.3692(3) 0.6081(2) 0.82042(13) 0.0634(15) Uani 1 1 d . . . . .
N21 N 1.2858(3) 0.1582(2) 0.90404(14) 0.0393(12) Uani 1 1 d . . . . .
N22 N 1.2179(2) 0.3053(2) 0.81910(12) 0.0298(10) Uani 1 1 d . . . . .
H22 H 1.2042 0.3351 0.8022 0.036 Uiso 1 1 calc R U . . .
N23 N 1.1124(3) 0.3063(2) 0.74970(13) 0.0359(11) Uani 1 1 d . . . . .
N24 N 1.1654(3) 0.4447(2) 0.72934(12) 0.0344(11) Uani 1 1 d . . . . .
H24 H 1.1791 0.4147 0.7461 0.041 Uiso 1 1 calc R U . . .
N25 N 1.2714(2) 0.4428(2) 0.79696(12) 0.0287(10) Uani 1 1 d . . . . .
C181 C 1.3096(4) 0.1090(3) 0.93330(19) 0.0558(18) Uani 1 1 d . . . . .
H18A H 1.2672 0.0859 0.9407 0.084 Uiso 1 1 calc R U . . .
H18B H 1.3362 0.1367 0.9554 0.084 Uiso 1 1 calc R U . . .
H18C H 1.3411 0.0722 0.9230 0.084 Uiso 1 1 calc R U . . .
C182 C 1.2214(3) 0.1472(3) 0.87793(16) 0.0329(12) Uani 1 1 d . . . . .
C183 C 1.3260(3) 0.2206(3) 0.89991(17) 0.0405(14) Uani 1 1 d . . . . .
C184 C 1.2798(3) 0.2551(3) 0.86865(16) 0.0339(13) Uani 1 1 d . . . . .
C185 C 1.2201(3) 0.2112(3) 0.85424(16) 0.0307(12) Uani 1 1 d . . . . .
C186 C 1.1812(3) 0.2415(3) 0.82191(15) 0.0301(12) Uani 1 1 d . . . . .
C187 C 1.1228(3) 0.2112(3) 0.79528(16) 0.0318(12) Uani 1 1 d . . . . .
C188 C 1.0948(3) 0.2437(3) 0.76165(16) 0.0356(13) Uani 1 1 d . . . . .
C189 C 1.0197(4) 0.2453(3) 0.70693(18) 0.0498(17) Uani 1 1 d . . . . .
C190 C 1.0670(3) 0.3118(3) 0.71597(16) 0.0394(14) Uani 1 1 d . . . . .
C191 C 1.0639(3) 0.3689(3) 0.69301(16) 0.0424(15) Uani 1 1 d . . . . .
C192 C 1.1087(3) 0.4325(3) 0.70020(15) 0.0364(14) Uani 1 1 d . . . . .
C193 C 1.1040(3) 0.4962(3) 0.68004(16) 0.0403(14) Uani 1 1 d . . . . .
H193 H 1.0696 0.5037 0.6590 0.048 Uiso 1 1 calc R U . . .
C194 C 1.1580(3) 0.5437(3) 0.69669(15) 0.0363(13) Uani 1 1 d . . . . .
H194 H 1.1675 0.5894 0.6889 0.044 Uiso 1 1 calc R U . . .
C195 C 1.1976(3) 0.5121(3) 0.72803(15) 0.0329(13) Uani 1 1 d . . . . .
C196 C 1.2562(3) 0.5419(3) 0.75424(15) 0.0297(12) Uani 1 1 d . . . . .
C197 C 1.2873(3) 0.5100(3) 0.78618(15) 0.0296(12) Uani 1 1 d . . . . .
C198 C 1.3440(3) 0.5468(3) 0.81538(17) 0.0412(15) Uani 1 1 d . . . . .
C199 C 1.3177(3) 0.4352(3) 0.82823(15) 0.0303(12) Uani 1 1 d . . . . .
C200 C 1.3268(3) 0.3770(3) 0.85093(15) 0.0324(13) Uani 1 1 d . . . . .
C201 C 1.2796(3) 0.3168(3) 0.84651(15) 0.0322(12) Uani 1 1 d . . . . .
C202 C 1.0933(3) 0.1381(3) 0.80095(16) 0.0338(13) Uani 1 1 d . . . . .
C203 C 1.0503(3) 0.1283(3) 0.82895(18) 0.0411(15) Uani 1 1 d . . . . .
C204 C 1.0286(3) 0.0589(4) 0.83559(19) 0.0503(17) Uani 1 1 d . . . . .
C205 C 1.0561(4) -0.0011(3) 0.8160(2) 0.0499(17) Uani 1 1 d . . . . .
C206 C 1.0970(4) 0.0070(3) 0.7874(2) 0.0501(17) Uani 1 1 d . . . . .
C207 C 1.1152(3) 0.0756(3) 0.77921(17) 0.0385(14) Uani 1 1 d . . . . .
C208 C 1.0076(4) 0.3678(3) 0.65751(17) 0.0489(17) Uani 1 1 d . . . . .
C209 C 0.9350(5) 0.3759(4) 0.6601(2) 0.062(2) Uani 1 1 d . . . . .
C210 C 0.8820(6) 0.3832(4) 0.6287(3) 0.081(3) Uani 1 1 d . . . . .
C211 C 0.9076(7) 0.3846(4) 0.5934(3) 0.093(4) Uani 1 1 d . . . . .
C212 C 0.9791(7) 0.3759(4) 0.5894(2) 0.081(3) Uani 1 1 d . . . . .
C213 C 1.0308(5) 0.3665(4) 0.6215(2) 0.062(2) Uani 1 1 d . . . . .
C214 C 1.2885(3) 0.6129(3) 0.74526(15) 0.0310(12) Uani 1 1 d . . . . .
C215 C 1.2672(3) 0.6803(3) 0.76024(17) 0.0354(13) Uani 1 1 d . . . . .
C216 C 1.2951(3) 0.7458(3) 0.75077(17) 0.0424(15) Uani 1 1 d . . . . .
C217 C 1.3482(3) 0.7435(3) 0.72712(17) 0.0436(15) Uani 1 1 d . . . . .
C218 C 1.3740(4) 0.6779(3) 0.71319(18) 0.0466(15) Uani 1 1 d . . . . .
C219 C 1.3435(3) 0.6137(3) 0.72175(17) 0.0409(14) Uani 1 1 d . . . . .
C220 C 1.3934(3) 0.3807(3) 0.88134(17) 0.0377(14) Uani 1 1 d . . . . .
C221 C 1.4612(3) 0.3584(3) 0.87274(17) 0.0403(14) Uani 1 1 d . . . . .
C222 C 1.5222(4) 0.3609(3) 0.9004(2) 0.0521(17) Uani 1 1 d . . . . .
C223 C 1.5159(4) 0.3906(4) 0.9370(2) 0.0528(17) Uani 1 1 d . . . . .
C224 C 1.4490(4) 0.4132(3) 0.94628(18) 0.0515(18) Uani 1 1 d . . . . .
C225 C 1.3881(4) 0.4081(3) 0.91777(18) 0.0454(15) 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
F1 C23 1.338(7) . ?
F2 C24 1.345(8) . ?
F3 C25 1.348(7) . ?
F4 C26 1.323(8) . ?
F5 C27 1.346(7) . ?
F6 C29 1.352(6) . ?
F7 C30 1.335(7) . ?
F8 C31 1.347(6) . ?
F9 C32 1.353(7) . ?
F10 C33 1.346(6) . ?
F11 C35 1.338(6) . ?
F12 C36 1.359(7) . ?
F13 C37 1.348(7) . ?
F14 C38 1.340(7) . ?
F15 C39 1.345(7) . ?
F16 C41 1.349(7) . ?
F17 C42 1.350(8) . ?
F18 C43 1.355(8) . ?
F19 C44 1.323(8) . ?
F20 C45 1.342(7) . ?
O1 C2 1.216(7) . ?
O2 C3 1.217(7) . ?
O3 C9 1.355(7) . ?
O3 C8 1.380(6) . ?
O4 C9 1.204(6) . ?
O5 C18 1.357(6) . ?
O5 C19 1.375(6) . ?
O6 C18 1.208(6) . ?
N1 C3 1.395(8) . ?
N1 C2 1.393(8) . ?
N1 C1 1.413(9) . ?
N2 C21 1.373(7) . ?
N2 C6 1.384(7) . ?
N2 H2 0.8600 . ?
N3 C8 1.333(6) . ?
N3 C10 1.354(7) . ?
N4 C12 1.365(7) . ?
N4 C15 1.369(6) . ?
N4 H4 0.8600 . ?
N5 C19 1.336(7) . ?
N5 C17 1.366(6) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C4 1.483(8) . ?
C3 C5 1.476(8) . ?
C4 C5 1.351(7) . ?
C4 C21 1.450(8) . ?
C5 C6 1.438(8) . ?
C6 C7 1.400(8) . ?
C7 C8 1.388(8) . ?
C7 C22 1.489(7) . ?
C9 C10 1.481(7) . ?
C10 C11 1.410(8) . ?
C11 C12 1.401(7) . ?
C11 C28 1.485(7) . ?
C12 C13 1.424(8) . ?
C13 C14 1.346(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.417(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.405(7) . ?
C16 C17 1.397(8) . ?
C16 C34 1.487(7) . ?
C17 C18 1.489(7) . ?
C19 C20 1.390(8) . ?
C20 C21 1.383(7) . ?
C20 C40 1.501(8) . ?
C22 C27 1.359(8) . ?
C22 C23 1.391(8) . ?
C23 C24 1.343(9) . ?
C24 C25 1.360(11) . ?
C25 C26 1.343(11) . ?
C26 C27 1.389(8) . ?
C28 C29 1.376(7) . ?
C28 C33 1.383(8) . ?
C29 C30 1.368(8) . ?
C30 C31 1.380(9) . ?
C31 C32 1.359(9) . ?
C32 C33 1.356(8) . ?
C34 C39 1.376(8) . ?
C34 C35 1.384(8) . ?
C35 C36 1.351(8) . ?
C36 C37 1.374(9) . ?
C37 C38 1.360(9) . ?
C38 C39 1.377(8) . ?
C40 C45 1.368(8) . ?
C40 C41 1.383(9) . ?
C41 C42 1.332(9) . ?
C42 C43 1.380(11) . ?
C43 C44 1.337(11) . ?
C44 C45 1.366(9) . ?
F21 C68 1.326(8) . ?
F22 C69 1.283(9) . ?
F23 C70 1.379(8) . ?
F24 C71 1.358(9) . ?
F25 C72 1.315(8) . ?
F26 C74 1.346(7) . ?
F27 C75 1.348(9) . ?
F28 C76 1.343(8) . ?
F29 C77 1.343(9) . ?
F30 C78 1.327(8) . ?
F31 C80 1.329(8) . ?
F32 C81 1.318(10) . ?
F33 C82 1.323(8) . ?
F34 C83 1.364(11) . ?
F35 C84 1.346(8) . ?
F36 C86 1.332(7) . ?
F37 C87 1.353(8) . ?
F38 C88 1.345(7) . ?
F39 C89 1.326(7) . ?
F40 C90 1.330(7) . ?
O7 C47 1.194(7) . ?
O8 C48 1.201(6) . ?
O9 C54 1.380(6) . ?
O9 C53 1.386(6) . ?
O10 C54 1.191(7) . ?
O11 C63 1.379(6) . ?
O11 C64 1.383(6) . ?
O12 C63 1.192(6) . ?
N6 C48 1.388(7) . ?
N6 C47 1.393(7) . ?
N6 C46 1.465(7) . ?
N7 C66 1.378(6) . ?
N7 C51 1.387(6) . ?
N7 H7 0.8600 . ?
N8 C53 1.322(6) . ?
N8 C55 1.364(7) . ?
N9 C60 1.357(6) . ?
N9 C57 1.387(7) . ?
N9 H9 0.8600 . ?
N10 C64 1.325(6) . ?
N10 C62 1.367(6) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 C49 1.483(7) . ?
C48 C50 1.491(7) . ?
C49 C50 1.352(7) . ?
C49 C66 1.428(7) . ?
C50 C51 1.422(7) . ?
C51 C52 1.382(7) . ?
C52 C53 1.387(7) . ?
C52 C67 1.498(7) . ?
C54 C55 1.470(8) . ?
C55 C56 1.373(7) . ?
C56 C57 1.394(7) . ?
C56 C73 1.509(8) . ?
C57 C58 1.420(7) . ?
C58 C59 1.356(8) . ?
C58 H58 0.9300 . ?
C59 C60 1.413(7) . ?
C59 H59 0.9300 . ?
C60 C61 1.410(7) . ?
C61 C62 1.382(7) . ?
C61 C79 1.489(7) . ?
C62 C63 1.465(8) . ?
C64 C65 1.388(7) . ?
C65 C66 1.394(7) . ?
C65 C85 1.495(7) . ?
C67 C68 1.333(9) . ?
C67 C72 1.403(9) . ?
C68 C69 1.424(10) . ?
C69 C70 1.369(12) . ?
C70 C71 1.307(12) . ?
C71 C72 1.365(10) . ?
C73 C74 1.346(8) . ?
C73 C78 1.361(9) . ?
C74 C75 1.396(10) . ?
C75 C76 1.353(12) . ?
C76 C77 1.348(12) . ?
C77 C78 1.389(10) . ?
C79 C80 1.369(9) . ?
C79 C84 1.392(9) . ?
C80 C81 1.381(10) . ?
C81 C82 1.404(15) . ?
C82 C83 1.336(15) . ?
C83 C84 1.365(11) . ?
C85 C90 1.380(8) . ?
C85 C86 1.391(8) . ?
C86 C87 1.380(9) . ?
C87 C88 1.362(10) . ?
C88 C89 1.373(10) . ?
C89 C90 1.382(9) . ?
F41 C112 1.339(7) . ?
F42 C113 1.338(7) . ?
F43 C114 1.343(7) . ?
F44 C115 1.348(7) . ?
F45 C116 1.338(7) . ?
F46 C119 1.340(8) . ?
F47 C120 1.365(11) . ?
F48 C121 1.344(8) . ?
F49 C122 1.323(10) . ?
F50 C123 1.328(8) . ?
F51 C125 1.329(8) . ?
F52 C126 1.347(9) . ?
F53 C127 1.358(8) . ?
F54 C128 1.342(9) . ?
F55 C129 1.332(7) . ?
F56 C131 1.316(8) . ?
F57 C132 1.318(10) . ?
F58 C133 1.358(8) . ?
F59 C134 1.357(10) . ?
F60 C135 1.314(8) . ?
O13 C92 1.205(6) . ?
O14 C93 1.192(7) . ?
O15 C99 1.382(6) . ?
O15 C98 1.385(6) . ?
O16 C99 1.195(6) . ?
O17 C109 1.373(6) . ?
O17 C108 1.375(7) . ?
O18 C108 1.197(7) . ?
N11 C92 1.386(7) . ?
N11 C93 1.402(7) . ?
N11 C91 1.460(7) . ?
N12 C96 1.377(7) . ?
N12 C111 1.379(6) . ?
N12 H12 0.8600 . ?
N13 C98 1.332(7) . ?
N13 C100 1.363(6) . ?
N14 C102 1.367(6) . ?
N14 C105 1.368(7) . ?
N14 H14A 0.8600 . ?
N15 C109 1.323(6) . ?
N15 C107 1.370(7) . ?
C91 H91A 0.9600 . ?
C91 H91B 0.9600 . ?
C91 H91C 0.9600 . ?
C92 C94 1.485(7) . ?
C93 C95 1.479(8) . ?
C94 C95 1.358(7) . ?
C94 C111 1.422(7) . ?
C95 C96 1.430(7) . ?
C96 C97 1.390(7) . ?
C97 C98 1.385(7) . ?
C97 C117 1.496(7) . ?
C99 C100 1.459(8) . ?
C100 C101 1.386(7) . ?
C101 C102 1.395(7) . ?
C101 C118 1.494(7) . ?
C102 C103 1.409(7) . ?
C103 C104 1.366(8) . ?
C103 H103 0.9300 . ?
C104 C105 1.406(7) . ?
C104 H104 0.9300 . ?
C105 C106 1.404(7) . ?
C106 C107 1.366(7) . ?
C106 C124 1.502(8) . ?
C107 C108 1.473(7) . ?
C109 C110 1.398(8) . ?
C110 C111 1.386(7) . ?
C110 C130 1.484(7) . ?
C112 C117 1.375(8) . ?
C112 C113 1.381(9) . ?
C113 C114 1.371(9) . ?
C114 C115 1.370(9) . ?
C115 C116 1.369(8) . ?
C116 C117 1.385(8) . ?
C118 C123 1.368(9) . ?
C118 C119 1.379(9) . ?
C119 C120 1.377(10) . ?
C120 C121 1.341(14) . ?
C121 C122 1.398(15) . ?
C122 C123 1.389(10) . ?
C124 C129 1.348(8) . ?
C124 C125 1.379(9) . ?
C125 C126 1.377(10) . ?
C126 C127 1.360(12) . ?
C127 C128 1.319(12) . ?
C128 C129 1.396(9) . ?
C130 C131 1.351(9) . ?
C130 C135 1.399(9) . ?
C131 C132 1.408(10) . ?
C132 C133 1.342(13) . ?
C133 C134 1.314(13) . ?
C134 C135 1.365(10) . ?
F61 C157 1.353(7) . ?
F62 C162 1.317(7) . ?
F63 C161 1.336(7) . ?
F64 C160 1.359(8) . ?
F65 C159 1.341(7) . ?
F66 C164 1.337(7) . ?
F67 C165 1.346(7) . ?
F68 C166 1.339(6) . ?
F69 C167 1.341(7) . ?
F70 C168 1.334(6) . ?
F71 C170 1.319(9) . ?
F72 C171 1.340(10) . ?
F73 C172 1.351(8) . ?
F74 C173 1.335(10) . ?
F75 C174 1.349(9) . ?
F76 C176 1.340(7) . ?
F77 C177 1.350(7) . ?
F78 C178 1.347(6) . ?
F79 C179 1.333(7) . ?
F80 C180 1.339(7) . ?
O19 C137 1.206(7) . ?
O20 C138 1.195(6) . ?
O21 C144 1.385(6) . ?
O21 C143 1.388(6) . ?
O22 C144 1.190(6) . ?
O23 C154 1.379(6) . ?
O23 C153 1.399(7) . ?
O24 C153 1.184(7) . ?
N16 C138 1.390(7) . ?
N16 C137 1.398(7) . ?
N16 C136 1.453(7) . ?
N17 C141 1.377(6) . ?
N17 C156 1.378(6) . ?
N17 H17 0.8600 . ?
N18 C143 1.324(6) . ?
N18 C145 1.369(6) . ?
N19 C147 1.373(6) . ?
N19 C150 1.372(7) . ?
N19 H19 0.8600 . ?
N20 C154 1.317(6) . ?
N20 C152 1.374(7) . ?
C136 H13A 0.9600 . ?
C136 H13B 0.9600 . ?
C136 H13C 0.9600 . ?
C137 C140 1.496(7) . ?
C138 C139 1.511(7) . ?
C139 C140 1.357(7) . ?
C139 C156 1.425(7) . ?
C140 C141 1.429(7) . ?
C141 C142 1.392(7) . ?
C142 C143 1.386(7) . ?
C142 C158 1.507(7) . ?
C144 C145 1.478(7) . ?
C145 C146 1.379(7) . ?
C146 C147 1.392(7) . ?
C146 C163 1.509(7) . ?
C147 C148 1.413(7) . ?
C148 C149 1.356(8) . ?
C148 H148 0.9300 . ?
C149 C150 1.414(7) . ?
C149 H149 0.9300 . ?
C150 C151 1.403(7) . ?
C151 C152 1.378(7) . ?
C151 C169 1.515(8) . ?
C152 C153 1.473(7) . ?
C154 C155 1.412(7) . ?
C155 C156 1.398(7) . ?
C155 C175 1.486(7) . ?
C157 C158 1.363(8) . ?
C157 C162 1.381(9) . ?
C158 C159 1.381(8) . ?
C159 C160 1.374(9) . ?
C160 C161 1.369(10) . ?
C161 C162 1.365(10) . ?
C163 C168 1.368(8) . ?
C163 C164 1.391(8) . ?
C164 C165 1.384(8) . ?
C165 C166 1.343(9) . ?
C166 C167 1.360(9) . ?
C167 C168 1.384(8) . ?
C169 C174 1.366(10) . ?
C169 C170 1.392(10) . ?
C170 C171 1.383(11) . ?
C171 C172 1.331(13) . ?
C172 C173 1.402(14) . ?
C173 C174 1.386(9) . ?
C175 C176 1.365(8) . ?
C175 C180 1.388(8) . ?
C176 C177 1.400(8) . ?
C177 C178 1.357(10) . ?
C178 C179 1.373(10) . ?
C179 C180 1.367(8) . ?
F81 C203 1.334(7) . ?
F82 C204 1.344(7) . ?
F83 C205 1.346(6) . ?
F84 C206 1.355(7) . ?
F85 C207 1.338(7) . ?
F86 C209 1.354(9) . ?
F87 C210 1.323(11) . ?
F88 C211 1.350(8) . ?
F89 C212 1.348(10) . ?
F90 C213 1.317(9) . ?
F91 C215 1.324(7) . ?
F92 C216 1.335(7) . ?
F93 C217 1.342(6) . ?
F94 C218 1.347(7) . ?
F95 C219 1.341(7) . ?
F96 C221 1.351(7) . ?
F97 C222 1.347(8) . ?
F98 C223 1.332(7) . ?
F99 C224 1.333(8) . ?
F100 C225 1.356(7) . ?
O25 C182 1.193(6) . ?
O26 C183 1.206(7) . ?
O27 C188 1.374(6) . ?
O27 C189 1.397(7) . ?
O28 C189 1.191(7) . ?
O29 C198 1.374(6) . ?
O29 C199 1.383(6) . ?
O30 C198 1.203(6) . ?
N21 C183 1.389(7) . ?
N21 C182 1.398(7) . ?
N21 C181 1.460(7) . ?
N22 C186 1.367(6) . ?
N22 C201 1.388(6) . ?
N22 H22 0.8600 . ?
N23 C188 1.315(7) . ?
N23 C190 1.371(7) . ?
N24 C192 1.362(7) . ?
N24 C195 1.375(7) . ?
N24 H24 0.8600 . ?
N25 C199 1.318(6) . ?
N25 C197 1.365(6) . ?
C181 H18A 0.9600 . ?
C181 H18B 0.9600 . ?
C181 H18C 0.9600 . ?
C182 C185 1.504(7) . ?
C183 C184 1.491(7) . ?
C184 C185 1.368(7) . ?
C184 C201 1.436(7) . ?
C185 C186 1.424(7) . ?
C186 C187 1.401(7) . ?
C187 C188 1.416(7) . ?
C187 C202 1.485(7) . ?
C189 C190 1.477(8) . ?
C190 C191 1.382(7) . ?
C191 C192 1.408(8) . ?
C191 C208 1.512(8) . ?
C192 C193 1.422(7) . ?
C193 C194 1.350(8) . ?
C193 H193 0.9300 . ?
C194 C195 1.414(7) . ?
C194 H194 0.9300 . ?
C195 C196 1.392(7) . ?
C196 C197 1.377(7) . ?
C196 C214 1.508(7) . ?
C197 C198 1.472(8) . ?
C199 C200 1.394(7) . ?
C200 C201 1.384(7) . ?
C200 C220 1.509(7) . ?
C202 C203 1.363(8) . ?
C202 C207 1.401(8) . ?
C203 C204 1.383(8) . ?
C204 C205 1.369(10) . ?
C205 C206 1.349(10) . ?
C206 C207 1.368(8) . ?
C208 C209 1.348(10) . ?
C208 C213 1.388(10) . ?
C209 C210 1.387(10) . ?
C210 C211 1.387(15) . ?
C211 C212 1.340(14) . ?
C212 C213 1.400(11) . ?
C214 C215 1.369(8) . ?
C214 C219 1.383(8) . ?
C215 C216 1.392(8) . ?
C216 C217 1.355(9) . ?
C217 C218 1.361(9) . ?
C218 C219 1.378(8) . ?
C220 C225 1.345(8) . ?
C220 C221 1.367(8) . ?
C221 C222 1.379(8) . ?
C222 C223 1.365(10) . ?
C223 C224 1.361(10) . ?
C224 C225 1.396(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9 O3 C8 107.3(4) . . ?
C18 O5 C19 107.0(4) . . ?
C3 N1 C2 112.4(5) . . ?
C3 N1 C1 124.1(6) . . ?
C2 N1 C1 123.6(6) . . ?
C21 N2 C6 112.8(5) . . ?
C21 N2 H2 123.6 . . ?
C6 N2 H2 123.6 . . ?
C8 N3 C10 106.0(4) . . ?
C12 N4 C15 109.3(4) . . ?
C12 N4 H4 125.4 . . ?
C15 N4 H4 125.4 . . ?
C19 N5 C17 105.7(4) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 N1 124.8(6) . . ?
O1 C2 C4 130.5(6) . . ?
N1 C2 C4 104.7(5) . . ?
O2 C3 N1 123.8(6) . . ?
O2 C3 C5 131.4(6) . . ?
N1 C3 C5 104.8(5) . . ?
C5 C4 C21 108.9(5) . . ?
C5 C4 C2 108.9(5) . . ?
C21 C4 C2 142.2(5) . . ?
C4 C5 C6 109.3(5) . . ?
C4 C5 C3 109.2(5) . . ?
C6 C5 C3 141.5(5) . . ?
N2 C6 C7 125.0(5) . . ?
N2 C6 C5 104.5(5) . . ?
C7 C6 C5 130.3(5) . . ?
C8 C7 C6 124.0(5) . . ?
C8 C7 C22 116.2(5) . . ?
C6 C7 C22 119.8(5) . . ?
N3 C8 O3 113.1(5) . . ?
N3 C8 C7 130.6(5) . . ?
O3 C8 C7 116.3(4) . . ?
O4 C9 O3 122.1(5) . . ?
O4 C9 C10 133.1(5) . . ?
O3 C9 C10 104.7(4) . . ?
N3 C10 C11 127.3(4) . . ?
N3 C10 C9 108.9(5) . . ?
C11 C10 C9 123.9(5) . . ?
C12 C11 C10 124.8(5) . . ?
C12 C11 C28 117.2(5) . . ?
C10 C11 C28 118.0(4) . . ?
N4 C12 C11 125.0(5) . . ?
N4 C12 C13 107.1(4) . . ?
C11 C12 C13 127.9(5) . . ?
C14 C13 C12 108.2(5) . . ?
C14 C13 H13 125.9 . . ?
C12 C13 H13 125.9 . . ?
C13 C14 C15 108.1(5) . . ?
C13 C14 H14 126.0 . . ?
C15 C14 H14 126.0 . . ?
N4 C15 C16 124.2(5) . . ?
N4 C15 C14 107.4(4) . . ?
C16 C15 C14 128.5(5) . . ?
C17 C16 C15 125.1(5) . . ?
C17 C16 C34 118.4(5) . . ?
C15 C16 C34 116.5(5) . . ?
N5 C17 C16 127.9(5) . . ?
N5 C17 C18 108.2(5) . . ?
C16 C17 C18 123.9(5) . . ?
O6 C18 O5 121.7(5) . . ?
O6 C18 C17 133.1(5) . . ?
O5 C18 C17 105.2(4) . . ?
N5 C19 O5 113.9(4) . . ?
N5 C19 C20 128.8(5) . . ?
O5 C19 C20 117.2(4) . . ?
C21 C20 C19 124.8(5) . . ?
C21 C20 C40 119.7(5) . . ?
C19 C20 C40 115.4(5) . . ?
N2 C21 C20 125.6(5) . . ?
N2 C21 C4 104.5(4) . . ?
C20 C21 C4 129.9(5) . . ?
C27 C22 C23 116.0(5) . . ?
C27 C22 C7 122.5(5) . . ?
C23 C22 C7 121.4(5) . . ?
F1 C23 C24 118.7(6) . . ?
F1 C23 C22 118.7(5) . . ?
C24 C23 C22 122.5(6) . . ?
C23 C24 F2 119.8(7) . . ?
C23 C24 C25 120.0(7) . . ?
F2 C24 C25 120.1(7) . . ?
C26 C25 F3 119.6(7) . . ?
C26 C25 C24 119.9(6) . . ?
F3 C25 C24 120.6(7) . . ?
F4 C26 C25 120.4(6) . . ?
F4 C26 C27 119.7(7) . . ?
C25 C26 C27 119.9(7) . . ?
F5 C27 C22 119.6(5) . . ?
F5 C27 C26 118.7(6) . . ?
C22 C27 C26 121.7(6) . . ?
C29 C28 C33 116.8(5) . . ?
C29 C28 C11 122.4(5) . . ?
C33 C28 C11 120.8(5) . . ?
F6 C29 C30 117.8(5) . . ?
F6 C29 C28 119.0(5) . . ?
C30 C29 C28 123.2(6) . . ?
F7 C30 C29 121.1(6) . . ?
F7 C30 C31 121.4(5) . . ?
C29 C30 C31 117.5(5) . . ?
F8 C31 C32 119.4(6) . . ?
F8 C31 C30 119.7(6) . . ?
C32 C31 C30 120.8(5) . . ?
F9 C32 C33 119.8(6) . . ?
F9 C32 C31 119.8(5) . . ?
C33 C32 C31 120.4(6) . . ?
F10 C33 C32 119.7(5) . . ?
F10 C33 C28 119.1(5) . . ?
C32 C33 C28 121.2(5) . . ?
C39 C34 C35 117.0(5) . . ?
C39 C34 C16 122.0(5) . . ?
C35 C34 C16 121.0(5) . . ?
F11 C35 C36 119.7(5) . . ?
F11 C35 C34 119.1(5) . . ?
C36 C35 C34 121.2(5) . . ?
C35 C36 F12 120.0(5) . . ?
C35 C36 C37 120.4(6) . . ?
F12 C36 C37 119.6(5) . . ?
F13 C37 C38 120.7(6) . . ?
F13 C37 C36 118.8(6) . . ?
C38 C37 C36 120.5(5) . . ?
F14 C38 C37 121.2(5) . . ?
F14 C38 C39 120.5(6) . . ?
C37 C38 C39 118.2(5) . . ?
F15 C39 C34 119.4(5) . . ?
F15 C39 C38 117.9(5) . . ?
C34 C39 C38 122.6(5) . . ?
C45 C40 C41 116.1(5) . . ?
C45 C40 C20 122.0(6) . . ?
C41 C40 C20 121.7(5) . . ?
C42 C41 F16 118.3(6) . . ?
C42 C41 C40 122.7(6) . . ?
F16 C41 C40 119.0(5) . . ?
C41 C42 F17 120.7(7) . . ?
C41 C42 C43 119.4(7) . . ?
F17 C42 C43 119.8(7) . . ?
C44 C43 F18 120.7(8) . . ?
C44 C43 C42 119.8(6) . . ?
F18 C43 C42 119.5(8) . . ?
F19 C44 C43 119.3(6) . . ?
F19 C44 C45 120.4(7) . . ?
C43 C44 C45 120.2(7) . . ?
F20 C45 C44 118.6(6) . . ?
F20 C45 C40 119.6(5) . . ?
C44 C45 C40 121.7(7) . . ?
C54 O9 C53 106.4(4) . . ?
C63 O11 C64 106.4(4) . . ?
C48 N6 C47 113.8(4) . . ?
C48 N6 C46 123.4(5) . . ?
C47 N6 C46 122.8(5) . . ?
C66 N7 C51 112.2(4) . . ?
C66 N7 H7 123.9 . . ?
C51 N7 H7 123.9 . . ?
C53 N8 C55 105.8(4) . . ?
C60 N9 C57 110.1(4) . . ?
C60 N9 H9 124.9 . . ?
C57 N9 H9 124.9 . . ?
C64 N10 C62 105.6(4) . . ?
N6 C46 H46A 109.5 . . ?
N6 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
N6 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O7 C47 N6 124.9(5) . . ?
O7 C47 C49 131.3(5) . . ?
N6 C47 C49 103.9(5) . . ?
O8 C48 N6 124.3(5) . . ?
O8 C48 C50 131.8(5) . . ?
N6 C48 C50 103.8(4) . . ?
C50 C49 C66 109.4(5) . . ?
C50 C49 C47 109.3(4) . . ?
C66 C49 C47 140.8(5) . . ?
C49 C50 C51 109.3(4) . . ?
C49 C50 C48 109.0(5) . . ?
C51 C50 C48 141.4(5) . . ?
C52 C51 N7 125.2(5) . . ?
C52 C51 C50 130.0(5) . . ?
N7 C51 C50 104.6(4) . . ?
C51 C52 C53 123.4(5) . . ?
C51 C52 C67 118.6(5) . . ?
C53 C52 C67 117.9(5) . . ?
N8 C53 O9 113.8(4) . . ?
N8 C53 C52 130.1(5) . . ?
O9 C53 C52 116.1(4) . . ?
O10 C54 O9 121.7(5) . . ?
O10 C54 C55 133.8(5) . . ?
O9 C54 C55 104.5(5) . . ?
N8 C55 C56 127.5(5) . . ?
N8 C55 C54 109.4(4) . . ?
C56 C55 C54 123.1(5) . . ?
C55 C56 C57 125.3(5) . . ?
C55 C56 C73 118.8(5) . . ?
C57 C56 C73 115.9(5) . . ?
N9 C57 C56 124.8(5) . . ?
N9 C57 C58 105.8(5) . . ?
C56 C57 C58 129.3(5) . . ?
C59 C58 C57 108.5(5) . . ?
C59 C58 H58 125.7 . . ?
C57 C58 H58 125.7 . . ?
C58 C59 C60 108.2(5) . . ?
C58 C59 H59 125.9 . . ?
C60 C59 H59 125.9 . . ?
N9 C60 C61 125.1(4) . . ?
N9 C60 C59 107.2(5) . . ?
C61 C60 C59 127.6(5) . . ?
C62 C61 C60 124.2(5) . . ?
C62 C61 C79 119.5(5) . . ?
C60 C61 C79 116.1(4) . . ?
N10 C62 C61 127.1(5) . . ?
N10 C62 C63 109.3(4) . . ?
C61 C62 C63 123.6(5) . . ?
O12 C63 O11 121.9(5) . . ?
O12 C63 C62 133.4(5) . . ?
O11 C63 C62 104.7(4) . . ?
N10 C64 O11 113.8(4) . . ?
N10 C64 C65 130.4(5) . . ?
O11 C64 C65 115.8(4) . . ?
C64 C65 C66 123.7(5) . . ?
C64 C65 C85 117.2(4) . . ?
C66 C65 C85 119.1(5) . . ?
N7 C66 C65 125.5(5) . . ?
N7 C66 C49 104.5(4) . . ?
C65 C66 C49 130.0(5) . . ?
C68 C67 C72 116.7(6) . . ?
C68 C67 C52 123.7(5) . . ?
C72 C67 C52 119.6(6) . . ?
F21 C68 C67 119.4(6) . . ?
F21 C68 C69 116.8(7) . . ?
C67 C68 C69 123.8(7) . . ?
F22 C69 C70 124.7(8) . . ?
F22 C69 C68 121.1(8) . . ?
C70 C69 C68 114.2(8) . . ?
C71 C70 C69 124.6(7) . . ?
C71 C70 F23 119.4(9) . . ?
C69 C70 F23 116.0(9) . . ?
C70 C71 F24 121.6(8) . . ?
C70 C71 C72 119.4(8) . . ?
F24 C71 C72 119.0(9) . . ?
F25 C72 C71 119.2(7) . . ?
F25 C72 C67 119.8(5) . . ?
C71 C72 C67 120.9(8) . . ?
C74 C73 C78 118.7(6) . . ?
C74 C73 C56 121.4(6) . . ?
C78 C73 C56 119.9(6) . . ?
C73 C74 F26 120.9(5) . . ?
C73 C74 C75 121.6(7) . . ?
F26 C74 C75 117.5(6) . . ?
F27 C75 C76 121.3(8) . . ?
F27 C75 C74 119.9(8) . . ?
C76 C75 C74 118.8(7) . . ?
F28 C76 C77 120.3(9) . . ?
F28 C76 C75 119.1(9) . . ?
C77 C76 C75 120.6(7) . . ?
F29 C77 C76 120.5(7) . . ?
F29 C77 C78 119.5(8) . . ?
C76 C77 C78 119.9(8) . . ?
F30 C78 C73 120.7(6) . . ?
F30 C78 C77 118.8(7) . . ?
C73 C78 C77 120.4(8) . . ?
C80 C79 C84 117.3(6) . . ?
C80 C79 C61 124.4(6) . . ?
C84 C79 C61 118.3(5) . . ?
F31 C80 C79 119.5(5) . . ?
F31 C80 C81 118.5(7) . . ?
C79 C80 C81 122.0(8) . . ?
F32 C81 C80 120.2(10) . . ?
F32 C81 C82 121.1(8) . . ?
C80 C81 C82 118.6(8) . . ?
F33 C82 C83 122.0(12) . . ?
F33 C82 C81 118.3(11) . . ?
C83 C82 C81 119.5(7) . . ?
C82 C83 C84 121.5(9) . . ?
C82 C83 F34 120.5(9) . . ?
C84 C83 F34 118.0(11) . . ?
F35 C84 C83 119.4(8) . . ?
F35 C84 C79 119.5(6) . . ?
C83 C84 C79 121.1(8) . . ?
C90 C85 C86 117.9(5) . . ?
C90 C85 C65 121.8(5) . . ?
C86 C85 C65 120.3(5) . . ?
F36 C86 C87 119.2(6) . . ?
F36 C86 C85 120.1(5) . . ?
C87 C86 C85 120.6(6) . . ?
F37 C87 C88 120.7(6) . . ?
F37 C87 C86 119.3(7) . . ?
C88 C87 C86 120.0(7) . . ?
F38 C88 C87 120.1(7) . . ?
F38 C88 C89 119.0(7) . . ?
C87 C88 C89 120.9(6) . . ?
F39 C89 C88 121.7(6) . . ?
F39 C89 C90 119.6(7) . . ?
C88 C89 C90 118.8(6) . . ?
F40 C90 C85 119.3(5) . . ?
F40 C90 C89 119.0(6) . . ?
C85 C90 C89 121.8(6) . . ?
C99 O15 C98 106.2(4) . . ?
C109 O17 C108 106.7(4) . . ?
C92 N11 C93 113.7(5) . . ?
C92 N11 C91 123.5(5) . . ?
C93 N11 C91 122.8(5) . . ?
C96 N12 C111 111.9(4) . . ?
C96 N12 H12 124.0 . . ?
C111 N12 H12 124.0 . . ?
C98 N13 C100 105.6(4) . . ?
C102 N14 C105 110.5(4) . . ?
C102 N14 H14A 124.7 . . ?
C105 N14 H14A 124.7 . . ?
C109 N15 C107 105.8(4) . . ?
N11 C91 H91A 109.5 . . ?
N11 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
N11 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
O13 C92 N11 124.3(5) . . ?
O13 C92 C94 131.5(6) . . ?
N11 C92 C94 104.2(4) . . ?
O14 C93 N11 124.3(5) . . ?
O14 C93 C95 132.1(5) . . ?
N11 C93 C95 103.6(5) . . ?
C95 C94 C111 108.8(4) . . ?
C95 C94 C92 108.8(5) . . ?
C111 C94 C92 141.9(5) . . ?
C94 C95 C96 109.1(5) . . ?
C94 C95 C93 109.6(4) . . ?
C96 C95 C93 140.8(5) . . ?
N12 C96 C97 125.7(4) . . ?
N12 C96 C95 104.8(4) . . ?
C97 C96 C95 129.5(5) . . ?
C98 C97 C96 123.9(5) . . ?
C98 C97 C117 116.4(4) . . ?
C96 C97 C117 119.8(4) . . ?
N13 C98 C97 130.3(5) . . ?
N13 C98 O15 113.6(4) . . ?
C97 C98 O15 116.2(5) . . ?
O16 C99 O15 121.2(5) . . ?
O16 C99 C100 133.8(5) . . ?
O15 C99 C100 104.9(4) . . ?
N13 C100 C101 127.1(5) . . ?
N13 C100 C99 109.6(4) . . ?
C101 C100 C99 123.3(4) . . ?
C100 C101 C102 124.1(5) . . ?
C100 C101 C118 119.7(5) . . ?
C102 C101 C118 116.1(5) . . ?
N14 C102 C101 125.5(5) . . ?
N14 C102 C103 106.5(5) . . ?
C101 C102 C103 128.0(5) . . ?
C104 C103 C102 108.2(5) . . ?
C104 C103 H103 125.9 . . ?
C102 C103 H103 125.9 . . ?
C103 C104 C105 108.3(5) . . ?
C103 C104 H104 125.9 . . ?
C105 C104 H104 125.9 . . ?
N14 C105 C106 124.7(5) . . ?
N14 C105 C104 106.5(5) . . ?
C106 C105 C104 128.8(5) . . ?
C107 C106 C105 125.7(5) . . ?
C107 C106 C124 118.1(5) . . ?
C105 C106 C124 116.2(5) . . ?
C106 C107 N15 127.4(5) . . ?
C106 C107 C108 124.0(5) . . ?
N15 C107 C108 108.6(4) . . ?
O18 C108 O17 122.8(5) . . ?
O18 C108 C107 132.5(5) . . ?
O17 C108 C107 104.8(5) . . ?
N15 C109 O17 114.0(5) . . ?
N15 C109 C110 129.4(5) . . ?
O17 C109 C110 116.6(4) . . ?
C111 C110 C109 123.4(5) . . ?
C111 C110 C130 119.5(5) . . ?
C109 C110 C130 117.0(5) . . ?
N12 C111 C110 125.2(5) . . ?
N12 C111 C94 105.3(4) . . ?
C110 C111 C94 129.4(5) . . ?
F41 C112 C117 119.4(5) . . ?
F41 C112 C113 118.8(6) . . ?
C117 C112 C113 121.8(6) . . ?
F42 C113 C114 121.3(6) . . ?
F42 C113 C112 119.8(6) . . ?
C114 C113 C112 119.0(6) . . ?
F43 C114 C113 119.1(6) . . ?
F43 C114 C115 120.2(6) . . ?
C113 C114 C115 120.7(6) . . ?
F44 C115 C116 120.7(6) . . ?
F44 C115 C114 120.0(6) . . ?
C116 C115 C114 119.4(6) . . ?
F45 C116 C115 118.6(6) . . ?
F45 C116 C117 119.6(5) . . ?
C115 C116 C117 121.7(6) . . ?
C112 C117 C116 117.4(5) . . ?
C112 C117 C97 121.4(5) . . ?
C116 C117 C97 121.2(5) . . ?
C123 C118 C119 118.2(6) . . ?
C123 C118 C101 124.5(6) . . ?
C119 C118 C101 117.3(5) . . ?
F46 C119 C120 117.9(7) . . ?
F46 C119 C118 121.1(5) . . ?
C120 C119 C118 121.0(8) . . ?
C121 C120 F47 120.4(8) . . ?
C121 C120 C119 120.3(9) . . ?
F47 C120 C119 119.3(10) . . ?
C120 C121 F48 122.8(11) . . ?
C120 C121 C122 120.8(7) . . ?
F48 C121 C122 116.2(11) . . ?
F49 C122 C123 119.0(11) . . ?
F49 C122 C121 123.0(8) . . ?
C123 C122 C121 117.9(8) . . ?
F50 C123 C118 119.6(5) . . ?
F50 C123 C122 118.6(7) . . ?
C118 C123 C122 121.7(8) . . ?
C129 C124 C125 117.6(6) . . ?
C129 C124 C106 122.3(6) . . ?
C125 C124 C106 120.1(6) . . ?
F51 C125 C126 119.5(7) . . ?
F51 C125 C124 120.0(6) . . ?
C126 C125 C124 120.4(7) . . ?
F52 C126 C127 121.7(7) . . ?
F52 C126 C125 118.7(8) . . ?
C127 C126 C125 119.6(8) . . ?
C128 C127 F53 120.8(9) . . ?
C128 C127 C126 121.5(7) . . ?
F53 C127 C126 117.7(9) . . ?
C127 C128 F54 120.4(8) . . ?
C127 C128 C129 118.7(7) . . ?
F54 C128 C129 120.9(8) . . ?
F55 C129 C124 120.3(5) . . ?
F55 C129 C128 117.5(6) . . ?
C124 C129 C128 122.1(6) . . ?
C131 C130 C135 116.0(6) . . ?
C131 C130 C110 123.3(6) . . ?
C135 C130 C110 120.6(6) . . ?
F56 C131 C130 119.1(6) . . ?
F56 C131 C132 118.9(7) . . ?
C130 C131 C132 122.0(7) . . ?
F57 C132 C133 122.4(8) . . ?
F57 C132 C131 119.6(8) . . ?
C133 C132 C131 117.9(8) . . ?
C134 C133 C132 122.0(7) . . ?
C134 C133 F58 120.4(10) . . ?
C132 C133 F58 117.4(10) . . ?
C133 C134 F59 120.9(8) . . ?
C133 C134 C135 120.1(8) . . ?
F59 C134 C135 119.0(10) . . ?
F60 C135 C134 119.1(7) . . ?
F60 C135 C130 119.5(5) . . ?
C134 C135 C130 121.4(8) . . ?
C144 O21 C143 105.9(4) . . ?
C154 O23 C153 106.1(4) . . ?
C138 N16 C137 113.8(4) . . ?
C138 N16 C136 123.5(5) . . ?
C137 N16 C136 122.7(5) . . ?
C141 N17 C156 112.4(4) . . ?
C141 N17 H17 123.8 . . ?
C156 N17 H17 123.8 . . ?
C143 N18 C145 105.7(4) . . ?
C147 N19 C150 109.7(4) . . ?
C147 N19 H19 125.1 . . ?
C150 N19 H19 125.1 . . ?
C154 N20 C152 105.8(4) . . ?
N16 C136 H13A 109.5 . . ?
N16 C136 H13B 109.5 . . ?
H13A C136 H13B 109.5 . . ?
N16 C136 H13C 109.5 . . ?
H13A C136 H13C 109.5 . . ?
H13B C136 H13C 109.5 . . ?
O19 C137 N16 124.8(5) . . ?
O19 C137 C140 131.1(5) . . ?
N16 C137 C140 104.0(5) . . ?
O20 C138 N16 124.0(5) . . ?
O20 C138 C139 131.9(5) . . ?
N16 C138 C139 104.2(4) . . ?
C140 C139 C156 109.3(4) . . ?
C140 C139 C138 108.4(5) . . ?
C156 C139 C138 142.2(5) . . ?
C139 C140 C141 108.8(5) . . ?
C139 C140 C137 109.5(4) . . ?
C141 C140 C137 141.6(5) . . ?
N17 C141 C142 125.6(4) . . ?
N17 C141 C140 104.8(4) . . ?
C142 C141 C140 129.6(5) . . ?
C143 C142 C141 123.8(5) . . ?
C143 C142 C158 117.1(4) . . ?
C141 C142 C158 119.1(4) . . ?
N18 C143 O21 114.4(4) . . ?
N18 C143 C142 130.4(5) . . ?
O21 C143 C142 115.3(4) . . ?
O22 C144 O21 122.0(5) . . ?
O22 C144 C145 133.3(5) . . ?
O21 C144 C145 104.7(4) . . ?
N18 C145 C146 127.6(5) . . ?
N18 C145 C144 109.0(4) . . ?
C146 C145 C144 123.4(4) . . ?
C145 C146 C147 125.2(5) . . ?
C145 C146 C163 118.8(5) . . ?
C147 C146 C163 116.0(4) . . ?
N19 C147 C146 124.2(4) . . ?
N19 C147 C148 106.9(4) . . ?
C146 C147 C148 128.8(5) . . ?
C149 C148 C147 108.2(5) . . ?
C149 C148 H148 125.9 . . ?
C147 C148 H148 125.9 . . ?
C148 C149 C150 108.5(5) . . ?
C148 C149 H149 125.8 . . ?
C150 C149 H149 125.8 . . ?
N19 C150 C151 124.5(5) . . ?
N19 C150 C149 106.7(4) . . ?
C151 C150 C149 128.8(5) . . ?
C152 C151 C150 126.4(5) . . ?
C152 C151 C169 120.0(5) . . ?
C150 C151 C169 113.6(5) . . ?
N20 C152 C151 126.7(5) . . ?
N20 C152 C153 109.1(4) . . ?
C151 C152 C153 124.2(5) . . ?
O24 C153 O23 121.2(5) . . ?
O24 C153 C152 134.5(5) . . ?
O23 C153 C152 104.3(5) . . ?
N20 C154 O23 114.7(5) . . ?
N20 C154 C155 130.1(5) . . ?
O23 C154 C155 115.3(4) . . ?
C156 C155 C154 124.3(5) . . ?
C156 C155 C175 117.2(5) . . ?
C154 C155 C175 118.3(5) . . ?
N17 C156 C155 124.1(5) . . ?
N17 C156 C139 104.6(4) . . ?
C155 C156 C139 130.9(5) . . ?
F61 C157 C158 118.4(5) . . ?
F61 C157 C162 118.5(6) . . ?
C158 C157 C162 123.1(6) . . ?
C157 C158 C159 116.9(5) . . ?
C157 C158 C142 122.0(5) . . ?
C159 C158 C142 121.0(5) . . ?
F65 C159 C160 119.2(6) . . ?
F65 C159 C158 119.5(5) . . ?
C160 C159 C158 121.3(6) . . ?
F64 C160 C161 120.3(6) . . ?
F64 C160 C159 119.7(7) . . ?
C161 C160 C159 120.0(6) . . ?
F63 C161 C162 119.8(7) . . ?
F63 C161 C160 120.1(7) . . ?
C162 C161 C160 120.1(6) . . ?
F62 C162 C161 120.7(6) . . ?
F62 C162 C157 120.8(7) . . ?
C161 C162 C157 118.5(6) . . ?
C168 C163 C164 115.5(5) . . ?
C168 C163 C146 123.3(5) . . ?
C164 C163 C146 121.2(5) . . ?
F66 C164 C165 118.8(5) . . ?
F66 C164 C163 119.3(5) . . ?
C165 C164 C163 121.9(6) . . ?
C166 C165 F67 120.4(5) . . ?
C166 C165 C164 120.3(6) . . ?
F67 C165 C164 119.3(6) . . ?
F68 C166 C165 120.5(6) . . ?
F68 C166 C167 119.7(6) . . ?
C165 C166 C167 119.8(5) . . ?
F69 C167 C166 120.2(5) . . ?
F69 C167 C168 120.1(6) . . ?
C166 C167 C168 119.6(6) . . ?
F70 C168 C163 119.5(5) . . ?
F70 C168 C167 117.8(5) . . ?
C163 C168 C167 122.7(5) . . ?
C174 C169 C170 118.1(6) . . ?
C174 C169 C151 121.5(6) . . ?
C170 C169 C151 120.1(7) . . ?
F71 C170 C171 118.8(8) . . ?
F71 C170 C169 120.9(6) . . ?
C171 C170 C169 120.3(9) . . ?
C172 C171 F72 119.6(8) . . ?
C172 C171 C170 121.0(8) . . ?
F72 C171 C170 119.5(10) . . ?
C171 C172 F73 121.6(10) . . ?
C171 C172 C173 120.6(7) . . ?
F73 C172 C173 117.7(11) . . ?
F74 C173 C174 120.6(9) . . ?
F74 C173 C172 121.3(8) . . ?
C174 C173 C172 118.1(9) . . ?
F75 C174 C169 120.7(6) . . ?
F75 C174 C173 117.3(8) . . ?
C169 C174 C173 122.0(8) . . ?
C176 C175 C180 117.6(5) . . ?
C176 C175 C155 122.4(5) . . ?
C180 C175 C155 119.8(5) . . ?
F76 C176 C175 121.0(5) . . ?
F76 C176 C177 117.8(6) . . ?
C175 C176 C177 121.2(6) . . ?
F77 C177 C178 121.7(6) . . ?
F77 C177 C176 119.0(7) . . ?
C178 C177 C176 119.0(6) . . ?
F78 C178 C177 118.9(7) . . ?
F78 C178 C179 120.2(6) . . ?
C177 C178 C179 120.8(5) . . ?
F79 C179 C180 121.3(6) . . ?
F79 C179 C178 119.6(5) . . ?
C180 C179 C178 119.0(6) . . ?
F80 C180 C179 117.9(5) . . ?
F80 C180 C175 120.1(5) . . ?
C179 C180 C175 122.0(6) . . ?
C188 O27 C189 106.3(4) . . ?
C198 O29 C199 106.1(4) . . ?
C183 N21 C182 114.0(4) . . ?
C183 N21 C181 122.3(5) . . ?
C182 N21 C181 123.7(5) . . ?
C186 N22 C201 112.5(4) . . ?
C186 N22 H22 123.8 . . ?
C201 N22 H22 123.8 . . ?
C188 N23 C190 105.9(4) . . ?
C192 N24 C195 109.9(4) . . ?
C192 N24 H24 125.0 . . ?
C195 N24 H24 125.0 . . ?
C199 N25 C197 105.7(4) . . ?
N21 C181 H18A 109.5 . . ?
N21 C181 H18B 109.5 . . ?
H18A C181 H18B 109.5 . . ?
N21 C181 H18C 109.5 . . ?
H18A C181 H18C 109.5 . . ?
H18B C181 H18C 109.5 . . ?
O25 C182 N21 123.5(5) . . ?
O25 C182 C185 132.1(5) . . ?
N21 C182 C185 104.4(4) . . ?
O26 C183 N21 125.7(5) . . ?
O26 C183 C184 130.6(5) . . ?
N21 C183 C184 103.7(5) . . ?
C185 C184 C201 108.6(5) . . ?
C185 C184 C183 110.1(5) . . ?
C201 C184 C183 141.1(5) . . ?
C184 C185 C186 109.0(4) . . ?
C184 C185 C182 107.6(4) . . ?
C186 C185 C182 143.3(5) . . ?
N22 C186 C187 125.0(5) . . ?
N22 C186 C185 105.3(4) . . ?
C187 C186 C185 129.3(5) . . ?
C186 C187 C188 123.4(5) . . ?
C186 C187 C202 118.0(4) . . ?
C188 C187 C202 118.4(5) . . ?
N23 C188 O27 114.6(4) . . ?
N23 C188 C187 130.2(5) . . ?
O27 C188 C187 115.2(4) . . ?
O28 C189 O27 121.7(5) . . ?
O28 C189 C190 134.3(5) . . ?
O27 C189 C190 104.0(5) . . ?
N23 C190 C191 127.4(5) . . ?
N23 C190 C189 109.1(4) . . ?
C191 C190 C189 123.5(5) . . ?
C190 C191 C192 125.4(5) . . ?
C190 C191 C208 120.5(5) . . ?
C192 C191 C208 114.1(5) . . ?
N24 C192 C191 125.0(5) . . ?
N24 C192 C193 106.7(4) . . ?
C191 C192 C193 128.3(5) . . ?
C194 C193 C192 108.4(5) . . ?
C194 C193 H193 125.8 . . ?
C192 C193 H193 125.8 . . ?
C193 C194 C195 108.2(5) . . ?
C193 C194 H194 125.9 . . ?
C195 C194 H194 125.9 . . ?
N24 C195 C196 124.4(4) . . ?
N24 C195 C194 106.8(4) . . ?
C196 C195 C194 128.7(5) . . ?
C197 C196 C195 124.9(5) . . ?
C197 C196 C214 119.1(5) . . ?
C195 C196 C214 115.9(4) . . ?
N25 C197 C196 128.0(5) . . ?
N25 C197 C198 108.9(4) . . ?
C196 C197 C198 123.1(5) . . ?
O30 C198 O29 122.4(5) . . ?
O30 C198 C197 132.8(5) . . ?
O29 C198 C197 104.8(4) . . ?
N25 C199 O29 114.2(4) . . ?
N25 C199 C200 130.4(5) . . ?
O29 C199 C200 115.4(4) . . ?
C201 C200 C199 123.8(5) . . ?
C201 C200 C220 119.4(4) . . ?
C199 C200 C220 116.7(5) . . ?
C200 C201 N22 125.4(4) . . ?
C200 C201 C184 130.0(5) . . ?
N22 C201 C184 104.5(4) . . ?
C203 C202 C207 117.9(5) . . ?
C203 C202 C187 122.5(5) . . ?
C207 C202 C187 119.4(5) . . ?
F81 C203 C202 121.2(5) . . ?
F81 C203 C204 117.7(6) . . ?
C202 C203 C204 121.1(6) . . ?
F82 C204 C205 120.6(6) . . ?
F82 C204 C203 119.9(7) . . ?
C205 C204 C203 119.3(6) . . ?
F83 C205 C206 120.0(6) . . ?
F83 C205 C204 119.5(6) . . ?
C206 C205 C204 120.5(5) . . ?
C205 C206 F84 120.7(5) . . ?
C205 C206 C207 120.3(6) . . ?
F84 C206 C207 119.0(6) . . ?
F85 C207 C206 120.0(6) . . ?
F85 C207 C202 119.4(5) . . ?
C206 C207 C202 120.6(6) . . ?
C209 C208 C213 118.2(7) . . ?
C209 C208 C191 121.6(6) . . ?
C213 C208 C191 119.8(7) . . ?
C208 C209 F86 121.1(6) . . ?
C208 C209 C210 123.8(9) . . ?
F86 C209 C210 115.1(9) . . ?
F87 C210 C211 120.9(8) . . ?
F87 C210 C209 122.7(10) . . ?
C211 C210 C209 116.4(10) . . ?
C212 C211 F88 119.3(12) . . ?
C212 C211 C210 121.9(7) . . ?
F88 C211 C210 118.9(11) . . ?
C211 C212 F89 121.6(9) . . ?
C211 C212 C213 120.2(9) . . ?
F89 C212 C213 118.1(10) . . ?
F90 C213 C208 121.3(6) . . ?
F90 C213 C212 119.2(8) . . ?
C208 C213 C212 119.4(9) . . ?
C215 C214 C219 115.6(5) . . ?
C215 C214 C196 123.0(5) . . ?
C219 C214 C196 121.4(5) . . ?
F91 C215 C214 119.5(5) . . ?
F91 C215 C216 117.6(5) . . ?
C214 C215 C216 122.9(6) . . ?
F92 C216 C217 120.5(5) . . ?
F92 C216 C215 120.4(6) . . ?
C217 C216 C215 119.1(6) . . ?
F93 C217 C216 119.8(6) . . ?
F93 C217 C218 120.0(6) . . ?
C216 C217 C218 120.1(5) . . ?
F94 C218 C217 119.7(5) . . ?
F94 C218 C219 120.5(6) . . ?
C217 C218 C219 119.7(6) . . ?
F95 C219 C218 117.9(6) . . ?
F95 C219 C214 119.7(5) . . ?
C218 C219 C214 122.4(5) . . ?
C225 C220 C221 117.7(6) . . ?
C225 C220 C200 120.8(6) . . ?
C221 C220 C200 121.5(5) . . ?
F96 C221 C220 119.9(5) . . ?
F96 C221 C222 118.1(6) . . ?
C220 C221 C222 121.9(6) . . ?
F97 C222 C223 120.1(6) . . ?
F97 C222 C221 120.6(7) . . ?
C223 C222 C221 119.3(6) . . ?
F98 C223 C224 119.7(7) . . ?
F98 C223 C222 120.3(7) . . ?
C224 C223 C222 119.9(6) . . ?
F99 C224 C223 121.2(6) . . ?
F99 C224 C225 119.6(7) . . ?
C223 C224 C225 119.2(6) . . ?
C220 C225 F100 120.0(6) . . ?
C220 C225 C224 121.9(6) . . ?
F100 C225 C224 118.1(6) . . ?

_refine_diff_density_max         1.006
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.106



####################################################################### 
# 
# 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_3_sq
_database_code_depnum_ccdc_archive 'CCDC 1851808'
loop_
_audit_author_name
_audit_author_address
'YU RAO'
;Peking University
China
;
_audit_update_record             
;
2018-06-26 deposited with the CCDC.	2019-04-30 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            'C45 H7 F20 N5 O6'
_chemical_formula_weight         1093.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   33.9547(16)
_cell_length_b                   8.7071(3)
_cell_length_c                   58.8064(13)
_cell_angle_alpha                90
_cell_angle_beta                 93.851(3)
_cell_angle_gamma                90
_cell_volume                     17346.7(11)
_cell_formula_units_Z            16
_cell_measurement_temperature    100.00(13)
_cell_measurement_reflns_used    14657
_cell_measurement_theta_min      2.1600
_cell_measurement_theta_max      27.7710

_exptl_crystal_description       rod-like
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_F_000             8640
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.170
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.65015
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.00(13)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_detector                 'CCD plate'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            93886
_diffrn_reflns_av_unetI/netI     0.0925
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -69
_diffrn_reflns_limit_l_max       70
_diffrn_reflns_theta_min         1.735
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.888
_diffrn_reflns_point_group_measured_fraction_full 0.888
_reflns_number_total             54490
_reflns_number_gt                27823
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.664
_reflns_Friedel_fraction_max     0.764
_reflns_Friedel_fraction_full    0.764

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0500P)²+250.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 7235 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.2(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         54490
_refine_ls_number_parameters     4328
_refine_ls_number_restraints     3713
_refine_ls_R_factor_all          0.2369
_refine_ls_R_factor_gt           0.1453
_refine_ls_wR_factor_ref         0.3615
_refine_ls_wR_factor_gt          0.3039
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.004
_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
F1 F 0.3448(5) 0.117(2) 0.1705(3) 0.090(6) Uani 1 1 d . U . . .
F2 F 0.3857(6) -0.091(3) 0.1477(4) 0.134(8) Uani 1 1 d . U . . .
F3 F 0.4214(7) -0.011(4) 0.1097(5) 0.167(11) Uani 1 1 d . U . . .
F4 F 0.4164(6) 0.276(3) 0.0962(4) 0.119(7) Uiso 1 1 d . . . . .
F5 F 0.3763(5) 0.488(2) 0.1193(3) 0.089(5) Uani 1 1 d . U . . .
F6 F 0.1415(5) 0.338(3) 0.1798(3) 0.125(8) Uani 1 1 d . U . . .
F7 F 0.0820(5) 0.204(3) 0.1563(5) 0.152(10) Uani 1 1 d . U . . .
F8 F 0.0643(5) 0.271(2) 0.1112(4) 0.124(8) Uani 1 1 d . U . . .
F9 F 0.1122(5) 0.453(2) 0.0894(3) 0.097(6) Uani 1 1 d . U . . .
F10 F 0.1778(4) 0.5626(18) 0.1117(2) 0.064(4) Uani 1 1 d . U . . .
F11 F 0.1843(4) 0.846(2) 0.2553(2) 0.081(5) Uani 1 1 d . U . . .
F12 F 0.1446(5) 1.052(3) 0.2792(2) 0.119(8) Uani 1 1 d . U . . .
F13 F 0.1398(6) 1.352(3) 0.2649(3) 0.124(8) Uani 1 1 d . U . . .
F14 F 0.1758(5) 1.445(3) 0.2263(3) 0.109(6) Uani 1 1 d . U . . .
F15 F 0.2179(4) 1.234(2) 0.2044(3) 0.092(6) Uani 1 1 d . U . . .
F16 F 0.4192(5) 1.018(2) 0.1945(4) 0.116(4) Uani 1 1 d . U . . .
F17 F 0.4845(5) 1.140(2) 0.2158(4) 0.116(4) Uani 1 1 d . U . . .
F18 F 0.4989(5) 1.083(2) 0.2624(4) 0.116(4) Uani 1 1 d . U . . .
F19 F 0.4495(4) 0.901(2) 0.2837(2) 0.085(6) Uani 1 1 d . U . . .
F20 F 0.3826(4) 0.7932(17) 0.2618(2) 0.061(4) Uani 1 1 d . U . . .
O3 O 0.2866(6) 0.229(3) 0.1226(3) 0.091(7) Uani 1 1 d . U . . .
O4 O 0.2367(5) 0.359(2) 0.1378(3) 0.073(5) Uani 1 1 d . U . . .
O5 O 0.2754(4) 1.109(2) 0.2501(3) 0.067(5) Uani 1 1 d . U . . .
O6 O 0.3252(4) 0.990(2) 0.2359(3) 0.059(5) Uani 1 1 d . U . . .
N2 N 0.3429(4) 0.6399(16) 0.1863(2) 0.0169(11) Uani 1 1 d . U . . .
H2 H 0.3181 0.6590 0.1865 0.020 Uiso 1 1 calc R U . . .
N3 N 0.2700(5) 0.522(2) 0.1637(3) 0.046(5) Uani 1 1 d . U . . .
N4 N 0.2186(6) 0.714(3) 0.1882(3) 0.066(6) Uani 1 1 d . U . . .
H4 H 0.2433 0.6915 0.1887 0.079 Uiso 1 1 calc R U . . .
N5 N 0.2915(5) 0.834(2) 0.2105(3) 0.053(5) Uani 1 1 d . U . . .
C6 C 0.3578(7) 0.532(3) 0.1735(4) 0.058(7) Uani 1 1 d . U . . .
C7 C 0.3384(7) 0.422(3) 0.1579(4) 0.057(6) Uani 1 1 d . U . . .
C8 C 0.2956(8) 0.432(4) 0.1535(4) 0.068(8) Uani 1 1 d . U . . .
C9 C 0.2750(9) 0.335(4) 0.1371(5) 0.074(8) Uani 1 1 d . U . . .
C10 C 0.2321(8) 0.474(3) 0.1547(4) 0.058(6) Uani 1 1 d . U . . .
C11 C 0.1961(7) 0.533(3) 0.1601(4) 0.057(7) Uani 1 1 d . U . . .
C12 C 0.1896(7) 0.643(3) 0.1748(4) 0.045(5) Uani 1 1 d . U . . .
C13 C 0.1514(7) 0.717(3) 0.1801(4) 0.057(6) Uani 1 1 d . U . . .
H13 H 0.1265 0.6897 0.1738 0.068 Uiso 1 1 calc R U . . .
C14 C 0.1591(6) 0.828(3) 0.1955(3) 0.051(6) Uani 1 1 d . U . . .
H14 H 0.1408 0.8928 0.2016 0.061 Uiso 1 1 calc R U . . .
C15 C 0.2023(6) 0.829(3) 0.2008(3) 0.054(6) Uani 1 1 d . U . . .
C16 C 0.2241(7) 0.919(3) 0.2165(3) 0.060(7) Uani 1 1 d . U . . .
C17 C 0.2643(7) 0.921(3) 0.2207(3) 0.047(4) Uani 1 1 d . U . . .
C18 C 0.2849(7) 1.023(3) 0.2377(3) 0.047(4) Uani 1 1 d . U . . .
C19 C 0.3269(7) 0.877(3) 0.2199(4) 0.058(7) Uani 1 1 d . U . . .
C20 C 0.3642(6) 0.832(3) 0.2151(4) 0.049(6) Uani 1 1 d . U . . .
C21 C 0.3717(6) 0.719(3) 0.1994(4) 0.053(6) Uani 1 1 d . U . . .
C22 C 0.3601(8) 0.302(4) 0.1461(4) 0.070(8) Uani 1 1 d . U . . .
C23 C 0.3637(10) 0.151(5) 0.1529(7) 0.101(11) Uani 1 1 d . U . . .
C24 C 0.3852(10) 0.045(4) 0.1400(6) 0.085(9) Uani 1 1 d . U . . .
C25 C 0.4035(16) 0.080(7) 0.1230(10) 0.15(2) Uani 1 1 d . U . . .
C26 C 0.3997(9) 0.224(4) 0.1150(5) 0.075(8) Uani 1 1 d . U . . .
C27 C 0.3779(9) 0.343(4) 0.1266(6) 0.084(9) Uani 1 1 d . U . . .
C28 C 0.1615(7) 0.453(3) 0.1467(4) 0.058(6) Uani 1 1 d . U . . .
C29 C 0.1378(10) 0.360(4) 0.1552(6) 0.094(10) Uani 1 1 d . U . . .
C30 C 0.1034(9) 0.301(3) 0.1428(6) 0.078(8) Uani 1 1 d . U . . .
C31 C 0.0989(10) 0.332(4) 0.1202(6) 0.088(10) Uani 1 1 d . U . . .
C32 C 0.1213(9) 0.425(4) 0.1104(5) 0.075(8) Uani 1 1 d . U . . .
C33 C 0.1537(7) 0.481(3) 0.1234(4) 0.057(6) Uani 1 1 d . U . . .
C34 C 0.2018(7) 1.029(3) 0.2291(4) 0.061(7) Uani 1 1 d . U . . .
C35 C 0.1816(8) 0.989(4) 0.2483(5) 0.079(9) Uani 1 1 d . U . . .
C36 C 0.1613(9) 1.090(4) 0.2596(4) 0.075(8) Uani 1 1 d . U . . .
C37 C 0.1594(7) 1.243(4) 0.2536(4) 0.068(8) Uani 1 1 d . U . . .
C38 C 0.1782(9) 1.284(5) 0.2340(6) 0.092(10) Uani 1 1 d . U . . .
C39 C 0.1976(7) 1.181(4) 0.2229(4) 0.067(7) Uani 1 1 d . U . . .
C40 C 0.3996(6) 0.900(3) 0.2272(4) 0.047(6) Uani 1 1 d . U . . .
C41 C 0.4271(7) 0.995(3) 0.2161(5) 0.066(7) Uani 1 1 d . U . . .
C42 C 0.4578(7) 1.055(3) 0.2286(5) 0.067(7) Uani 1 1 d . U . . .
C43 C 0.4662(7) 1.023(3) 0.2506(4) 0.052(6) Uani 1 1 d . U . . .
C44 C 0.4418(8) 0.935(3) 0.2612(5) 0.063(7) Uani 1 1 d . U . . .
C45 C 0.4073(7) 0.882(3) 0.2508(5) 0.055(6) Uani 1 1 d . U . . .
F101 F 0.7426(3) -0.0472(15) 0.63312(16) 0.040(3) Uani 1 1 d . U . . .
F102 F 0.7018(3) -0.2566(16) 0.65598(17) 0.0488(15) Uani 1 1 d . U . . .
F103 F 0.6978(4) -0.5519(18) 0.6413(2) 0.072(4) Uani 1 1 d . U . . .
F104 F 0.7350(4) -0.6365(15) 0.6042(2) 0.055(3) Uani 1 1 d . U . . .
F105 F 0.7770(3) -0.4263(12) 0.58189(16) 0.029(2) Uani 1 1 d . U . . .
F106 F 0.9414(3) 0.0484(12) 0.64209(15) 0.027(2) Uani 1 1 d . U . . .
F107 F 1.0088(3) -0.0373(14) 0.66541(16) 0.038(3) Uani 1 1 d . U . . .
F108 F 1.0600(3) -0.2218(15) 0.6456(2) 0.052(2) Uani 1 1 d . U . . .
F109 F 1.0438(3) -0.3228(15) 0.6023(2) 0.052(2) Uani 1 1 d . U . . .
F110 F 0.9798(3) -0.2122(15) 0.57707(18) 0.049(3) Uani 1 1 d . U . . .
F111 F 0.9065(3) 0.6882(16) 0.5508(2) 0.055(4) Uani 1 1 d . U . . .
F112 F 0.9468(4) 0.9025(19) 0.5295(3) 0.088(5) Uani 1 1 d . U . . .
F113 F 0.9802(4) 0.832(2) 0.4891(2) 0.076(4) Uani 1 1 d . U . . .
F114 F 0.9743(4) 0.530(2) 0.4726(2) 0.076(4) Uani 1 1 d . U . . .
F115 F 0.9359(3) 0.3166(17) 0.49598(17) 0.0488(15) Uani 1 1 d . U . . .
F116 F 0.7376(3) 0.2696(17) 0.48968(17) 0.0488(15) Uani 1 1 d . U . . .
F117 F 0.6722(3) 0.3939(17) 0.46836(17) 0.0488(15) Uani 1 1 d . U . . .
F118 F 0.6247(3) 0.5788(17) 0.49180(17) 0.0488(15) Uani 1 1 d . U . . .
F119 F 0.6400(3) 0.6247(14) 0.5378(2) 0.055(4) Uani 1 1 d . U . . .
F120 F 0.7027(3) 0.4815(14) 0.55954(17) 0.038(3) Uani 1 1 d . U . . .
O101 O 0.6762(3) -0.2207(14) 0.58649(17) 0.0239(10) Uani 1 1 d . U . . .
O102 O 0.6481(3) 0.1951(14) 0.54054(17) 0.0239(10) Uani 1 1 d . U . . .
O103 O 0.8352(3) -0.3120(14) 0.62937(18) 0.0239(10) Uani 1 1 d . U . . .
O104 O 0.8844(3) -0.1789(14) 0.61564(18) 0.0239(10) Uani 1 1 d . U . . .
O105 O 0.8472(3) 0.5694(14) 0.50089(18) 0.0239(10) Uani 1 1 d . U . . .
O106 O 0.7966(3) 0.4470(14) 0.51572(17) 0.0239(10) Uani 1 1 d . U . . .
N101 N 0.6537(3) -0.0219(15) 0.56270(19) 0.0169(11) Uani 1 1 d . U . . .
N102 N 0.7776(4) 0.0988(16) 0.5663(2) 0.0169(11) Uani 1 1 d . U . . .
H102 H 0.8023 0.1210 0.5665 0.020 Uiso 1 1 calc R U . . .
N103 N 0.8512(3) -0.0227(16) 0.5895(2) 0.0169(11) Uani 1 1 d . U . . .
N104 N 0.9016(3) 0.1737(15) 0.56543(19) 0.0169(11) Uani 1 1 d . U . . .
H104 H 0.8768 0.1530 0.5652 0.020 Uiso 1 1 calc R U . . .
N105 N 0.8292(3) 0.2918(16) 0.5419(2) 0.0169(11) Uani 1 1 d . U . . .
C101 C 0.6121(4) -0.060(2) 0.5622(3) 0.036(5) Uani 1 1 d . U . . .
H10A H 0.5973 0.0298 0.5660 0.054 Uiso 1 1 calc R U . . .
H10B H 0.6080 -0.1392 0.5732 0.054 Uiso 1 1 calc R U . . .
H10C H 0.6032 -0.0951 0.5473 0.054 Uiso 1 1 calc R U . . .
C102 C 0.6823(4) -0.1050(19) 0.5758(2) 0.0206(5) Uani 1 1 d . U . . .
C103 C 0.7211(4) -0.014(2) 0.5731(3) 0.0206(5) Uani 1 1 d . U . . .
C104 C 0.7133(4) 0.104(2) 0.5584(3) 0.0206(5) Uani 1 1 d . U . . .
C105 C 0.6687(4) 0.1045(18) 0.5520(2) 0.018(3) Uani 1 1 d . U . . .
C106 C 0.7618(4) -0.017(2) 0.5789(3) 0.0206(5) Uani 1 1 d . U . . .
C107 C 0.7833(4) -0.118(2) 0.5949(3) 0.0206(5) Uani 1 1 d . U . . .
C108 C 0.8244(4) -0.113(2) 0.5991(3) 0.0206(5) Uani 1 1 d . U . . .
C109 C 0.8443(4) -0.213(2) 0.6169(3) 0.0206(5) Uani 1 1 d . U . . .
C110 C 0.8864(4) -0.067(2) 0.5994(3) 0.0206(5) Uani 1 1 d . U . . .
C111 C 0.9243(4) -0.010(2) 0.5954(3) 0.0206(5) Uani 1 1 d . U . . .
C112 C 0.9309(4) 0.103(2) 0.5792(3) 0.0206(5) Uani 1 1 d . U . . .
C113 C 0.9683(4) 0.179(2) 0.5747(2) 0.0206(5) Uani 1 1 d . U . . .
H113 H 0.9930 0.1573 0.5819 0.025 Uiso 1 1 calc R U . . .
C114 C 0.9607(4) 0.284(2) 0.5585(2) 0.0206(5) Uani 1 1 d . U . . .
H114 H 0.9791 0.3482 0.5522 0.025 Uiso 1 1 calc R U . . .
C115 C 0.9183(4) 0.281(2) 0.5523(3) 0.0206(5) Uani 1 1 d . U . . .
C116 C 0.8974(4) 0.374(2) 0.5360(3) 0.0206(5) Uani 1 1 d . U . . .
C117 C 0.8569(4) 0.377(2) 0.5315(3) 0.0206(5) Uani 1 1 d . U . . .
C118 C 0.8374(4) 0.476(2) 0.5143(3) 0.0206(5) Uani 1 1 d . U . . .
C119 C 0.7941(4) 0.337(2) 0.5327(3) 0.0206(5) Uani 1 1 d . U . . .
C120 C 0.7559(4) 0.293(2) 0.5375(3) 0.0206(5) Uani 1 1 d . U . . .
C121 C 0.7481(4) 0.174(2) 0.5532(3) 0.0206(5) Uani 1 1 d . U . . .
C122 C 0.7610(4) -0.228(2) 0.6065(3) 0.0206(5) Uani 1 1 d . U . . .
C123 C 0.7408(4) -0.192(2) 0.6256(3) 0.0206(5) Uani 1 1 d . U . . .
C124 C 0.7188(4) -0.300(2) 0.6376(3) 0.0206(5) Uani 1 1 d . U . . .
C125 C 0.7171(4) -0.451(2) 0.6299(3) 0.0206(5) Uani 1 1 d . U . . .
C126 C 0.7364(4) -0.493(2) 0.6105(3) 0.0206(5) Uani 1 1 d . U . . .
C127 C 0.7582(4) -0.383(2) 0.5996(3) 0.0206(5) Uani 1 1 d . U . . .
C128 C 0.9592(4) -0.078(2) 0.6088(3) 0.0206(5) Uani 1 1 d . U . . .
C129 C 0.9667(4) -0.037(2) 0.6318(3) 0.0206(5) Uani 1 1 d . U . . .
C130 C 1.0012(4) -0.087(2) 0.6438(3) 0.0206(5) Uani 1 1 d . U . . .
C131 C 1.0261(4) -0.181(2) 0.6348(3) 0.0206(5) Uani 1 1 d . U . . .
C132 C 1.0192(4) -0.226(2) 0.6125(3) 0.0206(5) Uani 1 1 d . U . . .
C133 C 0.9852(4) -0.170(2) 0.6001(3) 0.0206(5) Uani 1 1 d . U . . .
C134 C 0.9207(4) 0.487(2) 0.5235(3) 0.0206(5) Uani 1 1 d . U . . .
C135 C 0.9239(4) 0.646(2) 0.5316(3) 0.0206(5) Uani 1 1 d . U . . .
C136 C 0.9436(4) 0.754(2) 0.5209(3) 0.0206(5) Uani 1 1 d . U . . .
C137 C 0.9614(4) 0.718(2) 0.5011(3) 0.0206(5) Uani 1 1 d . U . . .
C138 C 0.9581(4) 0.569(2) 0.4924(3) 0.0206(5) Uani 1 1 d . U . . .
C139 C 0.9386(4) 0.463(2) 0.5037(3) 0.0206(5) Uani 1 1 d . U . . .
C140 C 0.7222(4) 0.365(2) 0.5258(3) 0.0206(5) Uani 1 1 d . U . . .
C141 C 0.7142(4) 0.354(2) 0.5019(3) 0.0206(5) Uani 1 1 d . U . . .
C142 C 0.6810(4) 0.423(2) 0.4911(3) 0.0206(5) Uani 1 1 d . U . . .
C143 C 0.6562(4) 0.510(2) 0.5032(3) 0.0206(5) Uani 1 1 d . U . . .
C144 C 0.6647(4) 0.534(2) 0.5262(3) 0.0206(5) Uani 1 1 d . U . . .
C145 C 0.6966(4) 0.462(2) 0.5372(3) 0.0206(5) Uani 1 1 d . U . . .
F201 F 0.8642(3) -0.0701(15) 0.38220(15) 0.038(3) Uani 1 1 d . U . . .
F202 F 0.8240(3) -0.285(2) 0.40458(18) 0.067(5) Uani 1 1 d . U . . .
F203 F 0.8206(3) -0.5782(14) 0.38848(17) 0.0407(12) Uani 1 1 d . U . . .
F204 F 0.8576(3) -0.6576(14) 0.3514(2) 0.058(4) Uani 1 1 d . U . . .
F205 F 0.9000(3) -0.4432(12) 0.32978(18) 0.034(3) Uani 1 1 d . U . . .
F206 F 1.0620(3) 0.0588(14) 0.39262(17) 0.0407(12) Uani 1 1 d . U . . .
F207 F 1.1299(3) -0.0163(14) 0.41656(17) 0.0407(12) Uani 1 1 d . U . . .
F208 F 1.1821(3) -0.2028(14) 0.39834(17) 0.0407(12) Uani 1 1 d . U . . .
F209 F 1.1668(3) -0.3171(14) 0.35542(17) 0.0407(12) Uani 1 1 d . U . . .
F210 F 1.1021(3) -0.2188(14) 0.32959(17) 0.040(3) Uani 1 1 d . U . . .
F211 F 1.0308(4) 0.6738(14) 0.3044(2) 0.054(3) Uani 1 1 d . U . . .
F212 F 1.0699(5) 0.8978(18) 0.2846(3) 0.085(5) Uani 1 1 d . U . . .
F213 F 1.0985(5) 0.850(3) 0.2442(3) 0.112(7) Uani 1 1 d . U . . .
F214 F 1.0936(5) 0.560(2) 0.2243(2) 0.096(6) Uani 1 1 d . U . . .
F215 F 1.0552(4) 0.332(2) 0.2461(2) 0.071(5) Uani 1 1 d . U . . .
F216 F 0.8606(3) 0.2521(15) 0.23813(16) 0.044(3) Uani 1 1 d . U . . .
F217 F 0.7966(4) 0.378(2) 0.2167(2) 0.067(4) Uani 1 1 d . U . . .
F218 F 0.7497(4) 0.5703(17) 0.2398(2) 0.071(4) Uani 1 1 d . U . . .
F219 F 0.7650(4) 0.6188(15) 0.2853(3) 0.070(4) Uani 1 1 d . U . . .
F220 F 0.8253(3) 0.4663(15) 0.30780(19) 0.050(3) Uani 1 1 d . U . . .
O201 O 0.7996(3) -0.2342(15) 0.33486(18) 0.025(3) Uani 1 1 d . U . . .
O202 O 0.7708(4) 0.1803(16) 0.2889(2) 0.033(3) Uani 1 1 d . U . . .
O203 O 0.9563(4) -0.3239(16) 0.3802(2) 0.040(2) Uani 1 1 d . U . . .
O204 O 1.0059(3) -0.1891(15) 0.36657(19) 0.030(2) Uani 1 1 d . U . . .
O205 O 0.9697(4) 0.5498(16) 0.2517(2) 0.040(2) Uani 1 1 d . U . . .
O206 O 0.9193(3) 0.4295(15) 0.26483(19) 0.030(2) Uani 1 1 d . U . . .
N201 N 0.7767(4) -0.0368(16) 0.3112(2) 0.0204(6) Uani 1 1 d . U . . .
N202 N 0.8994(4) 0.0822(17) 0.3152(2) 0.0204(6) Uani 1 1 d . U . . .
H202 H 0.9240 0.1067 0.3158 0.025 Uiso 1 1 calc R U . . .
N203 N 0.9735(4) -0.0362(17) 0.3391(2) 0.0204(6) Uani 1 1 d . U . . .
N204 N 1.0237(4) 0.1692(16) 0.3156(2) 0.0204(6) Uani 1 1 d . U . . .
H204 H 0.9991 0.1449 0.3144 0.025 Uiso 1 1 calc R U . . .
N205 N 0.9521(4) 0.2781(17) 0.2912(2) 0.0204(6) Uani 1 1 d . U . . .
C201 C 0.7346(5) -0.075(2) 0.3108(3) 0.025(4) Uani 1 1 d . U . . .
H20A H 0.7195 0.0165 0.3127 0.037 Uiso 1 1 calc R U . . .
H20B H 0.7302 -0.1454 0.3230 0.037 Uiso 1 1 calc R U . . .
H20C H 0.7265 -0.1225 0.2965 0.037 Uiso 1 1 calc R U . . .
C202 C 0.8049(5) -0.122(2) 0.3245(2) 0.0233(19) Uani 1 1 d . U . . .
C203 C 0.8431(5) -0.030(2) 0.3213(2) 0.0233(19) Uani 1 1 d . U . . .
C204 C 0.8345(5) 0.088(2) 0.3061(3) 0.0233(19) Uani 1 1 d . U . . .
C205 C 0.7907(5) 0.088(2) 0.3007(2) 0.0233(19) Uani 1 1 d . U . . .
C206 C 0.8839(4) -0.035(2) 0.3275(3) 0.0204(6) Uani 1 1 d . U . . .
C207 C 0.9047(4) -0.131(2) 0.3434(3) 0.0204(6) Uani 1 1 d . U . . .
C208 C 0.9458(4) -0.128(2) 0.3481(2) 0.0204(6) Uani 1 1 d . U . . .
C209 C 0.9647(4) -0.222(2) 0.3658(3) 0.0204(6) Uani 1 1 d . U . . .
C210 C 1.0081(4) -0.075(2) 0.3498(2) 0.0204(6) Uani 1 1 d . U . . .
C211 C 1.0450(4) -0.015(2) 0.3467(2) 0.0204(6) Uani 1 1 d . U . . .
C212 C 1.0522(4) 0.098(2) 0.3303(3) 0.0204(6) Uani 1 1 d . U . . .
C213 C 1.0893(4) 0.175(2) 0.3266(2) 0.0204(6) Uani 1 1 d . U . . .
H213 H 1.1138 0.1540 0.3339 0.025 Uiso 1 1 calc R U . . .
C214 C 1.0815(4) 0.285(2) 0.3102(2) 0.0204(6) Uani 1 1 d . U . . .
H214 H 1.0999 0.3507 0.3044 0.025 Uiso 1 1 calc R U . . .
C215 C 1.0400(4) 0.280(2) 0.3035(3) 0.0204(6) Uani 1 1 d . U . . .
C216 C 1.0200(4) 0.369(2) 0.2865(3) 0.0204(6) Uani 1 1 d . U . . .
C217 C 0.9787(4) 0.364(2) 0.2820(2) 0.0204(6) Uani 1 1 d . U . . .
C218 C 0.9604(4) 0.455(2) 0.2645(3) 0.0204(6) Uani 1 1 d . U . . .
C219 C 0.9162(4) 0.319(2) 0.2816(2) 0.0204(6) Uani 1 1 d . U . . .
C220 C 0.8778(4) 0.276(2) 0.2861(3) 0.0204(6) Uani 1 1 d . U . . .
C221 C 0.8703(4) 0.155(2) 0.3019(3) 0.0204(6) Uani 1 1 d . U . . .
C222 C 0.8825(5) -0.252(2) 0.3552(3) 0.0204(6) Uani 1 1 d . U . . .
C223 C 0.8628(4) -0.215(2) 0.3742(3) 0.0204(6) Uani 1 1 d . U . . .
C224 C 0.8418(4) -0.328(2) 0.3854(3) 0.0204(6) Uani 1 1 d . U . . .
C225 C 0.8405(4) -0.476(2) 0.3773(3) 0.0204(6) Uani 1 1 d . U . . .
C226 C 0.8611(5) -0.515(2) 0.3581(3) 0.0204(6) Uani 1 1 d . U . . .
C227 C 0.8807(5) -0.405(2) 0.3474(3) 0.0204(6) Uani 1 1 d . U . . .
C228 C 1.0799(4) -0.078(2) 0.3601(2) 0.0204(6) Uani 1 1 d . U . . .
C229 C 1.0884(4) -0.029(2) 0.3829(2) 0.0204(6) Uani 1 1 d . U . . .
C230 C 1.1214(4) -0.072(2) 0.3955(3) 0.0204(6) Uani 1 1 d . U . . .
C231 C 1.1480(4) -0.166(2) 0.3865(3) 0.0204(6) Uani 1 1 d . U . . .
C232 C 1.1405(4) -0.217(2) 0.3647(2) 0.0204(6) Uani 1 1 d . U . . .
C233 C 1.1073(5) -0.170(2) 0.3517(3) 0.022(4) Uani 1 1 d . U . . .
C234 C 1.0427(5) 0.492(3) 0.2751(3) 0.037(5) Uani 1 1 d . U . . .
C235 C 1.0461(6) 0.642(2) 0.2857(3) 0.039(5) Uani 1 1 d . U . . .
C236 C 1.0677(8) 0.760(3) 0.2741(5) 0.066(7) Uani 1 1 d . U . . .
C237 C 1.0797(7) 0.731(3) 0.2553(4) 0.059(7) Uani 1 1 d . U . . .
C238 C 1.0778(8) 0.594(4) 0.2445(4) 0.070(8) Uani 1 1 d . U . . .
C239 C 1.0579(6) 0.472(3) 0.2550(3) 0.042(5) Uani 1 1 d . U . . .
C240 C 0.8449(5) 0.351(2) 0.2740(3) 0.029(4) Uani 1 1 d . U . . .
C241 C 0.8380(5) 0.336(2) 0.2506(3) 0.033(5) Uani 1 1 d . U . . .
C242 C 0.8037(6) 0.413(3) 0.2396(3) 0.047(6) Uani 1 1 d . U . . .
C243 C 0.7808(6) 0.500(2) 0.2511(4) 0.046(6) Uani 1 1 d . U . . .
C244 C 0.7886(6) 0.526(2) 0.2742(4) 0.043(5) Uani 1 1 d . U . . .
C245 C 0.8199(6) 0.443(2) 0.2849(4) 0.041(5) Uani 1 1 d . U . . .
F301 F 0.6596(5) 1.781(2) 0.0443(3) 0.085(5) Uani 1 1 d . U . . .
F302 F 0.7017(6) 1.994(3) 0.0225(4) 0.117(7) Uani 1 1 d . U . . .
F303 F 0.7394(7) 1.906(4) -0.0149(4) 0.161(10) Uani 1 1 d . U . . .
F304 F 0.7368(6) 1.605(3) -0.0297(3) 0.142(9) Uani 1 1 d . U . . .
F305 F 0.6961(6) 1.395(2) -0.0066(3) 0.098(6) Uani 1 1 d . U . . .
F306 F 0.4983(5) 1.291(2) -0.0171(2) 0.077(4) Uani 1 1 d . U . . .
F307 F 0.4323(6) 1.372(2) -0.0405(3) 0.110(7) Uani 1 1 d . U . . .
F308 F 0.3794(5) 1.568(2) -0.0208(4) 0.131(8) Uani 1 1 d . U . . .
F309 F 0.3937(7) 1.660(3) 0.0222(5) 0.162(10) Uani 1 1 d . U . . .
F310 F 0.4577(5) 1.558(3) 0.0467(3) 0.110(7) Uani 1 1 d . U . . .
F311 F 0.5049(6) 1.010(3) 0.1290(3) 0.111(7) Uani 1 1 d . U . . .
F312 F 0.4680(6) 0.770(4) 0.1503(3) 0.147(10) Uani 1 1 d . U . . .
F313 F 0.4622(6) 0.505(3) 0.1309(4) 0.137(9) Uani 1 1 d . U . . .
F314 F 0.4913(6) 0.451(3) 0.0929(6) 0.164(11) Uani 1 1 d . U . . .
F315 F 0.5298(6) 0.669(3) 0.0710(4) 0.122(8) Uani 1 1 d . U . . .
F316 F 0.7010(4) 1.0921(19) 0.1367(2) 0.068(4) Uani 1 1 d . U . . .
F317 F 0.7646(5) 0.967(2) 0.1578(3) 0.096(6) Uani 1 1 d . U . . .
F318 F 0.8100(5) 0.778(2) 0.1347(3) 0.104(7) Uani 1 1 d . U . . .
F319 F 0.7936(5) 0.730(2) 0.0896(3) 0.092(6) Uani 1 1 d . U . . .
F320 F 0.7333(5) 0.8779(19) 0.0675(3) 0.081(5) Uani 1 1 d . U . . .
O301 O 0.7624(7) 1.586(2) 0.0404(3) 0.101(7) Uani 1 1 d D U . . .
O302 O 0.7903(6) 1.173(2) 0.0861(3) 0.083(6) Uani 1 1 d D U . . .
O303 O 0.6033(7) 1.650(3) -0.0034(4) 0.130(10) Uani 1 1 d D U . . .
N302 N 0.6612(6) 1.260(2) 0.0588(3) 0.053(5) Uani 1 1 d . U . . .
H302 H 0.6365 1.2369 0.0582 0.064 Uiso 1 1 calc R U . . .
C301 C 0.8283(8) 1.417(4) 0.0646(5) 0.095(11) Uani 1 1 d . U . . .
H30A H 0.8392 1.3645 0.0522 0.143 Uiso 1 1 calc R U . . .
H30B H 0.8401 1.3789 0.0788 0.143 Uiso 1 1 calc R U . . .
H30C H 0.8335 1.5253 0.0635 0.143 Uiso 1 1 calc R U . . .
N301 N 0.7853(5) 1.392(2) 0.0637(3) 0.080(7) Uani 1 1 d G U . . .
C302 C 0.7535(6) 1.468(2) 0.0499(3) 0.083(6) Uani 1 1 d DG U . . .
C303 C 0.7169(5) 1.381(2) 0.0524(3) 0.061(6) Uani 1 1 d G U . . .
C304 C 0.7262(5) 1.252(2) 0.0677(3) 0.059(6) Uani 1 1 d G U . . .
C305 C 0.7685(5) 1.258(2) 0.0748(3) 0.083(6) Uani 1 1 d DG U . . .
C306 C 0.6752(8) 1.376(3) 0.0462(4) 0.065(7) Uani 1 1 d . U . . .
C307 C 0.6537(9) 1.471(4) 0.0311(5) 0.079(8) Uani 1 1 d . U . . .
N303 N 0.5882(6) 1.3739(19) 0.0360(2) 0.062(5) Uani 1 1 d G U . . .
C308 C 0.6155(5) 1.467(2) 0.0261(3) 0.072(8) Uani 1 1 d G U . . .
C309 C 0.5952(5) 1.558(2) 0.0097(3) 0.068(8) Uani 1 1 d G U . . .
O304 O 0.5554(5) 1.5206(19) 0.0096(3) 0.079(5) Uani 1 1 d DG U . . .
C310 C 0.5511(5) 1.4068(19) 0.0258(3) 0.066(7) Uani 1 1 d G U . . .
C311 C 0.5148(8) 1.359(3) 0.0300(4) 0.059(6) Uani 1 1 d . U . . .
N304 N 0.5368(5) 1.181(2) 0.0591(3) 0.062(5) Uani 1 1 d G U . . .
H304 H 0.5614 1.2052 0.0603 0.074 Uiso 1 1 calc R U . . .
C312 C 0.5075(6) 1.247(2) 0.0441(3) 0.072(8) Uani 1 1 d G U . . .
C313 C 0.4713(6) 1.175(3) 0.0476(3) 0.086(9) Uani 1 1 d G U . . .
H313 H 0.4471 1.1963 0.0399 0.103 Uiso 1 1 calc R U . . .
C314 C 0.4782(6) 1.063(3) 0.0649(3) 0.080(8) Uani 1 1 d G U . . .
H314 H 0.4594 0.9985 0.0705 0.096 Uiso 1 1 calc R U . . .
C315 C 0.5187(5) 1.067(2) 0.0720(3) 0.072(8) Uani 1 1 d G U . . .
C316 C 0.5395(8) 0.975(3) 0.0869(4) 0.066(7) Uani 1 1 d . U . . .
N305 N 0.6088(5) 1.0677(18) 0.0828(2) 0.054(5) Uani 1 1 d G U . . .
C317 C 0.5800(4) 0.982(2) 0.0931(3) 0.060(6) Uani 1 1 d G U . . .
C318 C 0.5992(5) 0.887(2) 0.1095(3) 0.067(7) Uani 1 1 d DG U . . .
O306 O 0.6398(4) 0.914(2) 0.1093(3) 0.094(7) Uani 1 1 d DG U . . .
C319 C 0.6457(5) 1.0257(19) 0.0929(3) 0.069(7) Uani 1 1 d G U . . .
C320 C 0.6806(7) 1.073(3) 0.0879(4) 0.063(7) Uani 1 1 d . U . . .
C321 C 0.6880(8) 1.181(3) 0.0722(4) 0.052(6) Uani 1 1 d . U . . .
C322 C 0.6788(9) 1.585(4) 0.0193(5) 0.077(8) Uani 1 1 d . U . . .
C323 C 0.6819(9) 1.737(4) 0.0256(6) 0.089(9) Uani 1 1 d . U . . .
C324 C 0.7029(12) 1.852(5) 0.0144(7) 0.114(12) Uani 1 1 d . U . . .
C325 C 0.7207(14) 1.776(6) -0.0057(8) 0.130(15) Uani 1 1 d . U . . .
C326 C 0.7174(11) 1.643(6) -0.0112(6) 0.103(11) Uani 1 1 d . U . . .
C327 C 0.6976(10) 1.537(5) 0.0005(6) 0.091(10) Uani 1 1 d . U . . .
C328 C 0.4787(8) 1.417(4) 0.0150(5) 0.071(7) Uani 1 1 d . U . . .
C329 C 0.4733(9) 1.387(3) -0.0066(5) 0.079(8) Uani 1 1 d . U . . .
C330 C 0.4371(10) 1.426(4) -0.0192(5) 0.081(9) Uani 1 1 d . U . . .
C331 C 0.4136(10) 1.522(3) -0.0073(6) 0.080(8) Uani 1 1 d . U . . .
C332 C 0.4172(12) 1.565(5) 0.0125(7) 0.112(12) Uani 1 1 d . U . . .
C333 C 0.4535(10) 1.514(4) 0.0261(6) 0.087(9) Uani 1 1 d . U . . .
C334 C 0.5179(9) 0.844(5) 0.0999(5) 0.092(10) Uani 1 1 d . U . . .
C335 C 0.5039(11) 0.875(5) 0.1189(6) 0.101(11) Uani 1 1 d . U . . .
C336 C 0.4822(9) 0.745(5) 0.1310(5) 0.089(10) Uani 1 1 d . U . . .
C337 C 0.4828(13) 0.610(6) 0.1187(7) 0.125(14) Uani 1 1 d . U . . .
C338 C 0.4997(14) 0.596(7) 0.0996(9) 0.136(16) Uani 1 1 d . U . . .
C339 C 0.5179(12) 0.703(5) 0.0886(7) 0.105(12) Uani 1 1 d . U . . .
C340 C 0.7150(7) 0.985(3) 0.1010(4) 0.058(6) Uani 1 1 d . U . . .
C341 C 0.7242(8) 1.007(3) 0.1243(4) 0.058(7) Uani 1 1 d . U . . .
C342 C 0.7538(10) 0.947(3) 0.1356(5) 0.074(8) Uani 1 1 d . U . . .
C343 C 0.7758(8) 0.847(3) 0.1246(5) 0.074(8) Uani 1 1 d . U . . .
C344 C 0.7713(9) 0.823(3) 0.1015(5) 0.075(8) Uani 1 1 d . U . . .
C345 C 0.7399(8) 0.895(3) 0.0899(4) 0.060(7) Uani 1 1 d . U . . .
F401 F 0.5147(4) -0.6283(17) 0.4243(2) 0.077(5) Uani 1 1 d . U . . .
F402 F 0.4516(4) -0.7593(17) 0.4032(2) 0.0643(18) Uani 1 1 d . U . . .
F403 F 0.4354(4) -0.6982(18) 0.3589(2) 0.0643(18) Uani 1 1 d . U . . .
F404 F 0.4822(4) -0.5046(18) 0.3367(2) 0.0643(18) Uani 1 1 d . U . . .
F405 F 0.5495(4) -0.3775(17) 0.35828(17) 0.066(4) Uani 1 1 d . U . . .
F406 F 0.7177(4) -0.8618(18) 0.4359(2) 0.0643(18) Uani 1 1 d . U . . .
F407 F 0.7518(4) -1.1082(15) 0.41612(18) 0.051(3) Uani 1 1 d . U . . .
F408 F 0.7766(4) -1.0785(16) 0.37339(18) 0.055(4) Uani 1 1 d . U . . .
F409 F 0.7692(4) -0.8118(19) 0.3503(2) 0.0643(18) Uani 1 1 d . U . . .
F410 F 0.7362(3) -0.5671(13) 0.37105(15) 0.037(3) Uani 1 1 d . U . . .
F411 F 0.7455(3) -0.2898(11) 0.52078(14) 0.026(2) Uani 1 1 d . U . . .
F412 F 0.8114(3) -0.2158(15) 0.54693(16) 0.0435(15) Uani 1 1 d . U . . .
F413 F 0.8653(3) -0.0231(15) 0.53074(16) 0.0435(15) Uani 1 1 d . U . . .
F414 F 0.8540(3) 0.0925(15) 0.48835(16) 0.0435(15) Uani 1 1 d . U . . .
F415 F 0.7917(4) 0.0110(19) 0.46048(17) 0.066(4) Uani 1 1 d . U . . .
F416 F 0.5626(4) -0.0538(13) 0.50538(16) 0.053(4) Uani 1 1 d . U . . .
F417 F 0.5288(3) 0.1827(15) 0.52599(16) 0.0435(15) Uani 1 1 d . U . . .
F418 F 0.5261(5) 0.4643(16) 0.5052(2) 0.078(5) Uani 1 1 d . U . . .
F419 F 0.5575(4) 0.5025(13) 0.4642(2) 0.054(3) Uani 1 1 d . U . . .
F420 F 0.5917(3) 0.2628(14) 0.44413(17) 0.041(3) Uani 1 1 d . U . . .
O402 O 0.4930(4) 0.0926(16) 0.4544(2) 0.044(3) Uani 1 1 d . U . . .
O403 O 0.5959(4) -0.6330(18) 0.3663(2) 0.051(4) Uani 1 1 d . U . . .
O404 O 0.6533(3) -0.6382(15) 0.38787(17) 0.0268(12) Uani 1 1 d . U . . .
O405 O 0.7079(3) 0.0175(14) 0.51116(16) 0.0268(12) Uani 1 1 d . U . . .
O406 O 0.6515(4) 0.0254(16) 0.48934(18) 0.035(3) Uani 1 1 d . U . . .
N401 N 0.4678(4) -0.1089(17) 0.4316(2) 0.0268(12) Uani 1 1 d . U . . .
N402 N 0.5907(4) -0.2409(18) 0.4352(2) 0.0268(12) Uani 1 1 d . U . . .
H402 H 0.6150 -0.2696 0.4363 0.032 Uiso 1 1 calc R U . . .
N403 N 0.6402(4) -0.4548(18) 0.4149(2) 0.0268(12) Uani 1 1 d . U . . .
N404 N 0.7122(4) -0.3710(18) 0.4428(2) 0.0268(12) Uani 1 1 d . U . . .
H404 H 0.6886 -0.3347 0.4409 0.032 Uiso 1 1 calc R U . . .
N405 N 0.6633(4) -0.1580(18) 0.4631(2) 0.0268(12) Uani 1 1 d . U . . .
C401 C 0.4257(5) -0.064(3) 0.4326(3) 0.042(5) Uani 1 1 d . U . . .
H40A H 0.4234 0.0121 0.4442 0.063 Uiso 1 1 calc R U . . .
H40B H 0.4104 -0.1530 0.4362 0.063 Uiso 1 1 calc R U . . .
H40C H 0.4160 -0.0235 0.4182 0.063 Uiso 1 1 calc R U . . .
C402 C 0.4815(5) -0.239(2) 0.4208(2) 0.0276(6) Uani 1 1 d . U . . .
C403 C 0.5248(5) -0.231(2) 0.4264(3) 0.0276(6) Uani 1 1 d . U . . .
C404 C 0.5349(5) -0.114(2) 0.4404(3) 0.0276(6) Uani 1 1 d . U . . .
C405 C 0.4979(5) -0.023(2) 0.4442(2) 0.028(4) Uani 1 1 d . U . . .
C406 C 0.5617(5) -0.312(2) 0.4210(3) 0.0276(6) Uani 1 1 d . U . . .
C407 C 0.5687(5) -0.425(2) 0.4054(3) 0.0276(6) Uani 1 1 d . U . . .
C408 C 0.6064(5) -0.485(2) 0.4020(3) 0.0276(6) Uani 1 1 d . U . . .
C409 C 0.6136(5) -0.590(2) 0.3839(3) 0.0276(6) Uani 1 1 d . U . . .
C410 C 0.6666(5) -0.548(2) 0.4067(3) 0.0276(6) Uani 1 1 d . U . . .
C411 C 0.7063(5) -0.576(2) 0.4139(3) 0.0276(6) Uani 1 1 d . U . . .
C412 C 0.7276(5) -0.495(2) 0.4308(3) 0.0276(6) Uani 1 1 d . U . . .
C413 C 0.7677(5) -0.507(2) 0.4387(2) 0.0276(6) Uani 1 1 d . U . . .
H413 H 0.7857 -0.5762 0.4334 0.033 Uiso 1 1 calc R U . . .
C414 C 0.7759(5) -0.399(2) 0.4557(3) 0.0276(6) Uani 1 1 d . U . . .
H414 H 0.7998 -0.3836 0.4640 0.033 Uiso 1 1 calc R U . . .
C415 C 0.7410(5) -0.320(2) 0.4577(3) 0.0276(6) Uani 1 1 d . U . . .
C416 C 0.7335(5) -0.197(2) 0.4741(3) 0.0276(6) Uani 1 1 d . U . . .
C417 C 0.6966(5) -0.136(2) 0.4757(3) 0.0276(6) Uani 1 1 d . U . . .
C418 C 0.6897(5) -0.021(2) 0.4940(3) 0.0276(6) Uani 1 1 d . U . . .
C419 C 0.6365(5) -0.062(2) 0.4703(3) 0.0276(6) Uani 1 1 d . U . . .
C420 C 0.5976(5) -0.031(2) 0.4633(3) 0.0276(6) Uani 1 1 d . U . . .
C421 C 0.5761(5) -0.119(2) 0.4472(3) 0.0276(6) Uani 1 1 d . U . . .
C422 C 0.5340(5) -0.496(2) 0.3927(3) 0.0276(6) Uani 1 1 d . U . . .
C423 C 0.5079(5) -0.601(2) 0.4033(3) 0.0276(6) Uani 1 1 d . U . . .
C424 C 0.4762(5) -0.664(2) 0.3919(3) 0.0276(6) Uani 1 1 d . U . . .
C425 C 0.4689(5) -0.631(2) 0.3694(3) 0.0276(6) Uani 1 1 d . U . . .
C426 C 0.4917(5) -0.533(2) 0.3582(3) 0.0276(6) Uani 1 1 d . U . . .
C427 C 0.5242(5) -0.468(2) 0.3700(3) 0.0276(6) Uani 1 1 d . U . . .
C428 C 0.7273(5) -0.708(2) 0.4038(3) 0.0276(6) Uani 1 1 d . U . . .
C429 C 0.7308(5) -0.853(2) 0.4145(3) 0.0276(6) Uani 1 1 d . U . . .
C430 C 0.7475(5) -0.972(2) 0.4057(3) 0.0276(6) Uani 1 1 d . U . . .
C431 C 0.7605(5) -0.963(2) 0.3833(3) 0.0276(6) Uani 1 1 d . U . . .
C432 C 0.7568(5) -0.824(2) 0.3718(3) 0.0276(6) Uani 1 1 d . U . . .
C433 C 0.7400(5) -0.706(2) 0.3822(3) 0.0276(6) Uani 1 1 d . U . . .
C434 C 0.7675(5) -0.149(2) 0.4892(3) 0.0276(6) Uani 1 1 d . U . . .
C435 C 0.7724(5) -0.202(2) 0.5121(3) 0.0276(6) Uani 1 1 d . U . . .
C436 C 0.8046(5) -0.161(2) 0.5256(3) 0.0276(6) Uani 1 1 d . U . . .
C437 C 0.8337(5) -0.070(2) 0.5178(3) 0.0276(6) Uani 1 1 d . U . . .
C438 C 0.8268(5) -0.002(2) 0.4957(3) 0.0276(6) Uani 1 1 d . U . . .
C439 C 0.7955(5) -0.056(2) 0.4819(3) 0.0276(6) Uani 1 1 d . U . . .
C440 C 0.5769(5) 0.098(2) 0.4740(3) 0.0276(6) Uani 1 1 d . U . . .
C441 C 0.5616(5) 0.081(2) 0.4949(3) 0.0276(6) Uani 1 1 d . U . . .
C442 C 0.5431(5) 0.207(2) 0.5051(3) 0.0276(6) Uani 1 1 d . U . . .
C443 C 0.5429(5) 0.346(2) 0.4946(3) 0.0276(6) Uani 1 1 d . U . . .
C444 C 0.5584(5) 0.361(2) 0.4743(3) 0.0276(6) Uani 1 1 d . U . . .
C445 C 0.5755(5) 0.239(2) 0.4643(3) 0.0276(6) Uani 1 1 d . U . . .
F501 F 1.0276(5) 0.5664(19) 0.0735(3) 0.092(6) Uani 1 1 d . U . . .
F502 F 0.9876(6) 0.3398(19) 0.0945(3) 0.115(7) Uani 1 1 d . U . . .
F503 F 0.9537(8) 0.398(2) 0.1334(3) 0.137(9) Uani 1 1 d . U . . .
F504 F 0.9539(7) 0.686(3) 0.1513(3) 0.146(9) Uani 1 1 d . U . . .
F505 F 0.9934(6) 0.9144(19) 0.1299(2) 0.089(5) Uani 1 1 d . U . . .
F506 F 1.1844(5) 1.0930(19) 0.1429(2) 0.070(4) Uani 1 1 d . U . . .
F507 F 1.2512(4) 1.023(2) 0.1679(2) 0.079(5) Uani 1 1 d . U . . .
F508 F 1.3040(5) 0.833(2) 0.1510(3) 0.093(6) Uani 1 1 d . U . . .
F509 F 1.2910(5) 0.713(2) 0.1085(3) 0.106(6) Uani 1 1 d . U . . .
F510 F 1.2268(5) 0.812(2) 0.0824(3) 0.094(6) Uani 1 1 d . U . . .
F511 F 1.1763(5) 1.387(2) -0.0044(2) 0.092(6) Uani 1 1 d . U . . .
F512 F 1.2108(6) 1.630(3) -0.0243(2) 0.115(7) Uani 1 1 d . U . . .
F513 F 1.2147(6) 1.906(3) -0.0019(3) 0.128(8) Uani 1 1 d . U . . .
F514 F 1.1901(6) 1.934(2) 0.0393(3) 0.104(6) Uani 1 1 d . U . . .
F515 F 1.1552(5) 1.6982(19) 0.0588(2) 0.084(5) Uani 1 1 d . U . . .
F516 F 0.9866(5) 1.237(2) -0.0143(3) 0.084(5) Uani 1 1 d . U . . .
F517 F 0.9233(7) 1.351(3) -0.0373(3) 0.178(12) Uani 1 1 d . U . . .
F518 F 0.8757(6) 1.548(3) -0.0157(5) 0.177(12) Uani 1 1 d . U . . .
F519 F 0.8904(7) 1.615(2) 0.0317(5) 0.156(10) Uani 1 1 d . U . . .
F520 F 0.9486(6) 1.464(2) 0.0541(4) 0.123(8) Uani 1 1 d . U . . .
O501 O 0.9240(6) 0.753(2) 0.0817(3) 0.081(6) Uani 1 1 d . U . . .
O502 O 0.8940(7) 1.180(3) 0.0372(4) 0.098(7) Uani 1 1 d . U . . .
O503 O 1.0803(8) 0.691(3) 0.1281(4) 0.170(12) Uani 1 1 d D U . . .
O506 O 1.0392(11) 1.482(4) -0.0061(6) 0.176(13) Uani 1 1 d . U . . .
N502 N 1.0243(6) 1.083(2) 0.0621(3) 0.049(5) Uani 1 1 d . U . . .
H502 H 1.0489 1.1080 0.0629 0.059 Uiso 1 1 calc R U . . .
N504 N 1.1489(6) 1.199(2) 0.0664(3) 0.054(5) Uani 1 1 d . U . . .
H504 H 1.1246 1.1709 0.0646 0.065 Uiso 1 1 calc R U . . .
C501 C 0.8583(7) 0.919(4) 0.0600(5) 0.087(10) Uani 1 1 d D U . . .
H50A H 0.8463 0.9960 0.0689 0.130 Uiso 1 1 calc R U . . .
H50B H 0.8557 0.8204 0.0672 0.130 Uiso 1 1 calc R U . . .
H50C H 0.8453 0.9160 0.0450 0.130 Uiso 1 1 calc R U . . .
N501 N 0.9002(5) 0.955(2) 0.0584(3) 0.068(6) Uani 1 1 d DG U . . .
C502 C 0.9324(6) 0.872(2) 0.0710(3) 0.085(9) Uani 1 1 d DG U . . .
C503 C 0.9692(5) 0.955(2) 0.0677(3) 0.065(7) Uani 1 1 d DG U . . .
C504 C 0.9598(5) 1.088(2) 0.0532(3) 0.054(6) Uani 1 1 d G U . . .
C505 C 0.9171(5) 1.088(2) 0.0475(3) 0.068(7) Uani 1 1 d G U . . .
C506 C 1.0094(7) 0.969(3) 0.0735(4) 0.050(6) Uani 1 1 d . U . . .
C507 C 1.0304(7) 0.872(3) 0.0898(4) 0.056(6) Uani 1 1 d . U . . .
N503 N 1.0984(4) 0.9810(17) 0.0880(2) 0.054(5) Uani 1 1 d G U . . .
C508 C 1.0697(4) 0.8849(18) 0.0964(2) 0.048(4) Uani 1 1 d G U . . .
C509 C 1.0875(4) 0.7979(17) 0.1142(2) 0.048(4) Uani 1 1 d DG U . . .
O504 O 1.1273(4) 0.8402(17) 0.1169(2) 0.082(6) Uani 1 1 d DG U . . .
C510 C 1.1341(4) 0.9534(17) 0.1008(2) 0.049(6) Uani 1 1 d G U . . .
C511 C 1.1685(7) 1.023(3) 0.0970(3) 0.058(7) Uani 1 1 d . U . . .
C512 C 1.1771(9) 1.132(3) 0.0819(4) 0.068(7) Uani 1 1 d . U . . .
C513 C 1.2147(10) 1.213(4) 0.0783(5) 0.090(10) Uani 1 1 d . U . . .
H513 H 1.2397 1.1890 0.0848 0.108 Uiso 1 1 calc R U . . .
C514 C 1.2044(10) 1.331(4) 0.0632(4) 0.083(9) Uani 1 1 d . U . . .
H514 H 1.2210 1.4102 0.0593 0.100 Uiso 1 1 calc R U . . .
C515 C 1.1648(8) 1.313(3) 0.0548(4) 0.064(7) Uani 1 1 d . U . . .
C516 C 1.1447(8) 1.406(3) 0.0386(4) 0.065(7) Uani 1 1 d . U . . .
N505 N 1.0778(5) 1.2950(18) 0.0407(2) 0.061(6) Uani 1 1 d G U . . .
C517 C 1.1061(5) 1.389(2) 0.0313(3) 0.060(7) Uani 1 1 d G U . . .
O505 O 1.0871(5) 1.4751(18) 0.0137(2) 0.094(7) Uani 1 1 d G U . . .
C518 C 1.0471(5) 1.434(2) 0.0121(3) 0.078(9) Uani 1 1 d G U . . .
C519 C 1.0414(5) 1.323(2) 0.0288(3) 0.061(7) Uani 1 1 d G U . . .
C520 C 1.0059(9) 1.278(3) 0.0326(4) 0.069(7) Uani 1 1 d . U . . .
C521 C 0.9951(7) 1.155(3) 0.0487(4) 0.053(6) Uani 1 1 d . U . . .
C522 C 1.0113(5) 0.7448(19) 0.1010(3) 0.066(7) Uani 1 1 d G U . . .
C523 C 1.0103(5) 0.597(2) 0.0919(3) 0.073(8) Uani 1 1 d G U . . .
C524 C 0.9914(6) 0.4801(16) 0.1030(4) 0.083(9) Uani 1 1 d G U . . .
C525 C 0.9734(6) 0.511(2) 0.1231(4) 0.105(11) Uani 1 1 d G U . . .
C526 C 0.9744(6) 0.658(3) 0.1321(3) 0.096(10) Uani 1 1 d G U . . .
C527 C 0.9934(6) 0.7754(18) 0.1210(3) 0.074(8) Uani 1 1 d G U . . .
C528 C 1.2058(8) 0.958(3) 0.1112(4) 0.067(7) Uani 1 1 d . U . . .
C529 C 1.2120(8) 1.013(3) 0.1341(4) 0.057(6) Uani 1 1 d . U . . .
C530 C 1.2453(8) 0.961(3) 0.1468(4) 0.063(7) Uani 1 1 d . U . . .
C531 C 1.2719(8) 0.871(3) 0.1372(5) 0.063(7) Uani 1 1 d . U . . .
C532 C 1.2648(8) 0.824(4) 0.1170(5) 0.078(8) Uani 1 1 d . U . . .
C533 C 1.2318(8) 0.859(3) 0.1035(5) 0.073(8) Uani 1 1 d . U . . .
C534 C 1.1654(10) 1.530(5) 0.0274(6) 0.094(10) Uani 1 1 d . U . . .
C535 C 1.1786(8) 1.518(4) 0.0061(4) 0.066(7) Uani 1 1 d . U . . .
C536 C 1.1978(12) 1.638(6) -0.0032(7) 0.117(13) Uani 1 1 d . U . . .
C537 C 1.2017(11) 1.766(5) 0.0074(6) 0.100(11) Uani 1 1 d . U . . .
C538 C 1.1876(9) 1.796(4) 0.0281(5) 0.083(9) Uani 1 1 d . U . . .
C539 C 1.1691(9) 1.661(4) 0.0388(5) 0.077(8) Uani 1 1 d . U . . .
C540 C 0.9697(8) 1.345(3) 0.0199(5) 0.065(7) Uani 1 1 d . U . . .
C541 C 0.9619(9) 1.330(4) -0.0027(6) 0.096(10) Uani 1 1 d D U . . .
C542 C 0.9273(9) 1.402(3) -0.0142(5) 0.076(8) Uani 1 1 d D U . . .
C543 C 0.9082(9) 1.493(3) 0.0007(5) 0.076(8) Uani 1 1 d . U . . .
C544 C 0.9117(10) 1.525(4) 0.0200(6) 0.091(10) Uani 1 1 d . U . . .
C545 C 0.9456(9) 1.442(3) 0.0314(6) 0.082(9) Uani 1 1 d . U . . .
F601 F 0.5348(4) 0.7814(18) 0.3003(3) 0.072(4) Uani 1 1 d . U . . .
F602 F 0.5723(5) 1.0132(17) 0.2798(3) 0.087(5) Uani 1 1 d . U . . .
F603 F 0.6091(6) 0.957(2) 0.2404(3) 0.117(8) Uani 1 1 d . U . . .
F604 F 0.6073(6) 0.663(2) 0.2224(2) 0.100(6) Uani 1 1 d . U . . .
F605 F 0.5702(4) 0.4345(17) 0.24353(19) 0.064(4) Uani 1 1 d . U . . .
F606 F 0.3782(4) 0.2515(16) 0.23007(17) 0.052(3) Uani 1 1 d . U . . .
F607 F 0.3116(4) 0.321(2) 0.2050(2) 0.075(5) Uani 1 1 d . U . . .
F608 F 0.2577(4) 0.517(2) 0.2215(3) 0.087(6) Uani 1 1 d . U . . .
F609 F 0.2703(4) 0.629(2) 0.2638(3) 0.105(7) Uani 1 1 d . U . . .
F610 F 0.3339(4) 0.5475(19) 0.2908(2) 0.064(4) Uani 1 1 d . U . . .
F611 F 0.4064(4) -0.3386(16) 0.3146(2) 0.052(3) Uani 1 1 d . U . . .
F612 F 0.3700(4) -0.5775(17) 0.3344(2) 0.065(4) Uani 1 1 d . U . . .
F613 F 0.3449(4) -0.5428(19) 0.3769(2) 0.078(5) Uani 1 1 d . U . . .
F614 F 0.3533(4) -0.278(2) 0.39845(17) 0.076(5) Uani 1 1 d . U . . .
F615 F 0.3870(4) -0.0326(18) 0.37823(17) 0.058(4) Uani 1 1 d . U . . .
F616 F 0.6103(3) -0.1201(15) 0.3208(2) 0.058(4) Uani 1 1 d . U . . .
F617 F 0.6715(3) -0.2631(14) 0.3425(2) 0.055(4) Uani 1 1 d . U . . .
F618 F 0.6876(3) -0.2122(14) 0.3876(2) 0.050(3) Uani 1 1 d . U . . .
F619 F 0.6417(3) -0.0173(17) 0.41062(16) 0.051(4) Uani 1 1 d . U . . .
F620 F 0.5779(3) 0.1107(14) 0.38911(16) 0.041(3) Uani 1 1 d . U . . .
O601 O 0.6357(4) 0.5925(16) 0.2926(2) 0.035(3) Uani 1 1 d . U . . .
O602 O 0.6652(3) 0.1806(15) 0.3381(2) 0.029(3) Uani 1 1 d . U . . .
N601 N 0.6592(4) 0.3953(17) 0.3155(2) 0.025(3) Uani 1 1 d . U . . .
N602 N 0.5363(4) 0.2692(17) 0.3115(2) 0.022(2) Uani 1 1 d . U . . .
H602 H 0.5117 0.2460 0.3109 0.027 Uiso 1 1 calc R U . . .
N604 N 0.4138(4) 0.1634(18) 0.3068(2) 0.026(3) Uani 1 1 d . U . . .
H604 H 0.4379 0.1938 0.3083 0.031 Uiso 1 1 calc R U . . .
C601 C 0.7005(5) 0.440(2) 0.3160(3) 0.034(5) Uani 1 1 d . U . . .
H60A H 0.7128 0.4213 0.3310 0.051 Uiso 1 1 calc R U . . .
H60B H 0.7024 0.5467 0.3124 0.051 Uiso 1 1 calc R U . . .
H60C H 0.7136 0.3800 0.3050 0.051 Uiso 1 1 calc R U . . .
C602 C 0.6296(5) 0.477(2) 0.3025(3) 0.0262(17) Uani 1 1 d . U . . .
C603 C 0.5932(5) 0.391(2) 0.3064(3) 0.0262(17) Uani 1 1 d . U . . .
C604 C 0.6019(5) 0.269(2) 0.3201(3) 0.0262(17) Uani 1 1 d . U . . .
C605 C 0.6451(5) 0.271(2) 0.3261(3) 0.0262(17) Uani 1 1 d . U . . .
C606 C 0.5518(5) 0.389(2) 0.2992(2) 0.021(4) Uani 1 1 d . U . . .
C607 C 0.5300(5) 0.482(2) 0.2838(3) 0.029(4) Uani 1 1 d . U . . .
N603 N 0.4635(4) 0.3687(17) 0.2860(2) 0.022(2) Uani 1 1 d . U . . .
C608 C 0.4912(5) 0.4528(18) 0.2763(3) 0.031(4) Uani 1 1 d . U . . .
C610 C 0.4301(5) 0.398(2) 0.2734(3) 0.032(4) Uani 1 1 d . U . . .
C611 C 0.3924(5) 0.340(2) 0.2762(3) 0.031(4) Uani 1 1 d . U . . .
C612 C 0.3856(5) 0.224(3) 0.2921(3) 0.034(5) Uani 1 1 d . U . . .
C613 C 0.3502(6) 0.141(3) 0.2947(3) 0.046(6) Uani 1 1 d . U . . .
H613 H 0.3263 0.1579 0.2864 0.056 Uiso 1 1 calc R U . . .
C614 C 0.3562(5) 0.033(3) 0.3109(3) 0.037(5) Uani 1 1 d . U . . .
H614 H 0.3375 -0.0345 0.3159 0.045 Uiso 1 1 calc R U . . .
C615 C 0.3977(5) 0.043(3) 0.3193(3) 0.039(5) Uani 1 1 d . U . . .
C616 C 0.4185(4) -0.043(2) 0.3354(2) 0.022(4) Uani 1 1 d . U . . .
N605 N 0.4858(4) 0.0637(16) 0.33304(19) 0.016(3) Uani 1 1 d . U . . .
C617 C 0.4578(5) -0.0248(19) 0.3420(2) 0.0185(17) Uani 1 1 d . U . . .
C619 C 0.5196(5) 0.0293(19) 0.3451(2) 0.0185(17) Uani 1 1 d . U . . .
C620 C 0.5580(5) 0.0782(19) 0.3407(2) 0.0185(17) Uani 1 1 d . U . . .
C621 C 0.5652(5) 0.1908(19) 0.3250(2) 0.0185(17) Uani 1 1 d . U . . .
C622 C 0.5526(5) 0.605(2) 0.2719(3) 0.035(5) Uani 1 1 d . U . . .
C623 C 0.5527(7) 0.755(3) 0.2814(3) 0.045(6) Uani 1 1 d . U . . .
C624 C 0.5730(8) 0.876(3) 0.2710(4) 0.060(7) Uani 1 1 d . U . . .
C625 C 0.5900(9) 0.846(3) 0.2525(5) 0.070(8) Uani 1 1 d . U . . .
C626 C 0.5898(8) 0.710(3) 0.2422(3) 0.063(7) Uani 1 1 d . U . . .
C627 C 0.5718(7) 0.581(3) 0.2519(3) 0.051(6) Uani 1 1 d . U . . .
C628 C 0.3577(5) 0.393(2) 0.2613(3) 0.034(4) Uani 1 1 d . U . . .
C629 C 0.3511(6) 0.344(3) 0.2396(3) 0.046(6) Uani 1 1 d . U . . .
C630 C 0.3180(6) 0.381(3) 0.2257(3) 0.052(6) Uani 1 1 d . U . . .
C631 C 0.2916(6) 0.477(3) 0.2344(4) 0.052(6) Uani 1 1 d . U . . .
C632 C 0.2959(6) 0.544(3) 0.2558(4) 0.056(6) Uani 1 1 d . U . . .
C633 C 0.3304(6) 0.487(3) 0.2697(4) 0.050(6) Uani 1 1 d . U . . .
C634 C 0.3964(5) -0.175(2) 0.3457(2) 0.027(4) Uani 1 1 d . U . . .
C635 C 0.3932(5) -0.319(2) 0.3350(3) 0.031(4) Uani 1 1 d . U . . .
C636 C 0.3754(6) -0.438(3) 0.3448(3) 0.042(5) Uani 1 1 d . U . . .
C637 C 0.3626(6) -0.433(3) 0.3658(3) 0.045(3) Uani 1 1 d . U . . .
C638 C 0.3653(6) -0.288(3) 0.3774(3) 0.045(3) Uani 1 1 d . U . . .
C639 C 0.3832(6) -0.166(3) 0.3671(3) 0.043(6) Uani 1 1 d . U . . .
C640 C 0.5915(5) 0.000(2) 0.3536(3) 0.021(4) Uani 1 1 d . U . . .
C641 C 0.6172(5) -0.097(2) 0.3424(3) 0.029(4) Uani 1 1 d . U . . .
C642 C 0.6479(5) -0.171(2) 0.3538(4) 0.036(5) Uani 1 1 d . U . . .
C643 C 0.6566(5) -0.144(2) 0.3771(4) 0.037(5) Uani 1 1 d . U . . .
C644 C 0.6331(6) -0.049(3) 0.3884(3) 0.045(3) Uani 1 1 d . U . . .
C645 C 0.6014(4) 0.021(2) 0.3771(2) 0.019(4) Uani 1 1 d . U . . .
F701 F 0.6956(5) 0.9376(18) 0.2544(2) 0.070(4) Uani 1 1 d . U . . .
F702 F 0.6635(5) 1.1780(19) 0.27420(18) 0.075(5) Uani 1 1 d . U . . .
F703 F 0.6587(5) 1.4550(17) 0.2524(2) 0.069(4) Uani 1 1 d . U . . .
F704 F 0.6853(4) 1.4821(17) 0.2102(2) 0.068(4) Uani 1 1 d . U . . .
F705 F 0.7175(4) 1.2369(17) 0.19051(19) 0.061(4) Uani 1 1 d . U . . .
F706 F 0.9209(6) 0.981(3) 0.2070(3) 0.131(8) Uani 1 1 d . U . . .
F707 F 0.9799(5) 1.087(2) 0.2359(3) 0.114(7) Uani 1 1 d . U . . .
F708 F 0.9902(4) 0.9698(19) 0.2790(2) 0.085(5) Uani 1 1 d . U . . .
F709 F 0.9378(4) 0.7787(17) 0.2951(2) 0.071(4) Uani 1 1 d . U . . .
F710 F 0.8740(5) 0.7001(17) 0.2692(2) 0.079(5) Uani 1 1 d . U . . .
F711 F 0.8433(5) 0.110(2) 0.1834(2) 0.076(5) Uani 1 1 d . U . . .
F712 F 0.8777(5) -0.137(2) 0.1632(3) 0.087(5) Uani 1 1 d . U . . .
F713 F 0.9054(5) -0.100(2) 0.1212(3) 0.095(6) Uani 1 1 d . U . . .
F714 F 0.8986(7) 0.166(2) 0.0992(2) 0.114(7) Uani 1 1 d . U . . .
F715 F 0.8671(5) 0.4153(17) 0.1200(2) 0.083(5) Uani 1 1 d . U . . .
F716 F 0.6432(4) 0.354(2) 0.1669(3) 0.087(5) Uani 1 1 d . U . . .
F717 F 0.5796(6) 0.248(3) 0.1430(5) 0.159(10) Uani 1 1 d . U . . .
F718 F 0.5659(5) 0.354(3) 0.0988(4) 0.151(10) Uani 1 1 d . U . . .
F719 F 0.6216(7) 0.549(3) 0.0803(3) 0.141(9) Uani 1 1 d . U . . .
F720 F 0.6867(7) 0.632(3) 0.1064(3) 0.116(7) Uani 1 1 d . U . . .
O703 O 0.7792(5) 1.006(2) 0.2378(2) 0.059(5) Uani 1 1 d . U . . .
O704 O 0.8346(5) 0.9974(19) 0.2600(3) 0.060(4) Uani 1 1 d . U . . .
O705 O 0.7812(5) 0.338(2) 0.1364(2) 0.059(5) Uani 1 1 d . U . . .
O706 O 0.7238(6) 0.360(3) 0.1149(3) 0.092(7) Uani 1 1 d . U . . .
N702 N 0.7205(6) 0.739(2) 0.1829(3) 0.049(5) Uani 1 1 d . U . . .
H702 H 0.7445 0.7067 0.1841 0.059 Uiso 1 1 calc R U . . .
N703 N 0.7911(5) 0.821(2) 0.2112(2) 0.044(5) Uani 1 1 d . U . . .
N705 N 0.7686(6) 0.517(2) 0.1631(3) 0.048(5) Uani 1 1 d . U . . .
O701 O 0.6162(12) 1.089(3) 0.2020(5) 0.222(12) Uani 1 1 d D U . . .
C701 C 0.5516(6) 0.933(4) 0.1815(5) 0.120(13) Uani 1 1 d D U . . .
H70A H 0.5400 0.9507 0.1664 0.179 Uiso 1 1 calc R U . . .
H70B H 0.5511 1.0269 0.1901 0.179 Uiso 1 1 calc R U . . .
H70C H 0.5368 0.8558 0.1889 0.179 Uiso 1 1 calc R U . . .
N701 N 0.5934(5) 0.881(3) 0.1803(3) 0.122(10) Uani 1 1 d DG U . . .
C702 C 0.6268(7) 0.965(2) 0.1918(3) 0.118(9) Uani 1 1 d DG U . . .
C703 C 0.6634(5) 0.883(2) 0.1873(3) 0.057(6) Uani 1 1 d DG U . . .
C704 C 0.6527(6) 0.748(2) 0.1730(3) 0.089(10) Uani 1 1 d DG U . . .
C705 C 0.6094(6) 0.747(3) 0.1687(4) 0.118(9) Uani 1 1 d DG U . . .
C706 C 0.7053(6) 0.857(3) 0.1941(3) 0.049(6) Uani 1 1 d . U . . .
C707 C 0.7252(6) 0.952(3) 0.2107(3) 0.042(5) Uani 1 1 d . U . . .
C708 C 0.7643(7) 0.917(2) 0.2186(3) 0.046(5) Uani 1 1 d . U . . .
C709 C 0.8167(7) 0.955(2) 0.2425(3) 0.041(5) Uani 1 1 d . U . . .
C710 C 0.8239(7) 0.845(2) 0.2241(3) 0.043(5) Uani 1 1 d . U . . .
C711 C 0.8599(8) 0.789(3) 0.2217(3) 0.055(6) Uani 1 1 d . U . . .
N704 N 0.8409(4) 0.6042(15) 0.1911(2) 0.042(4) Uani 1 1 d G U . . .
H704 H 0.8166 0.6330 0.1898 0.051 Uiso 1 1 calc R U . . .
C712 C 0.8706(4) 0.6707(17) 0.2053(2) 0.054(6) Uani 1 1 d DG U . . .
C713 C 0.9055(4) 0.5906(18) 0.2025(2) 0.050(4) Uani 1 1 d DG U . . .
H713 H 0.9300 0.6110 0.2100 0.060 Uiso 1 1 calc R U . . .
C714 C 0.8973(4) 0.4746(17) 0.1866(2) 0.050(4) Uani 1 1 d G U . . .
H714 H 0.9153 0.4040 0.1815 0.060 Uiso 1 1 calc R U . . .
C715 C 0.8573(4) 0.4830(16) 0.1795(2) 0.047(6) Uani 1 1 d G U . . .
C716 C 0.8339(6) 0.401(3) 0.1625(3) 0.042(5) Uani 1 1 d . U . . .
C717 C 0.7949(7) 0.425(3) 0.1553(4) 0.051(6) Uani 1 1 d . U . . .
C718 C 0.7435(8) 0.386(3) 0.1323(4) 0.063(7) Uani 1 1 d . U . . .
C719 C 0.7342(7) 0.499(3) 0.1498(3) 0.051(6) Uani 1 1 d . U . . .
C720 C 0.6979(7) 0.566(3) 0.1529(4) 0.056(6) Uani 1 1 d . U . . .
C721 C 0.6890(8) 0.679(3) 0.1684(4) 0.067(7) Uani 1 1 d . U . . .
C722 C 0.7073(7) 1.081(3) 0.2209(3) 0.052(6) Uani 1 1 d . U . . .
C723 C 0.6932(7) 1.068(3) 0.2428(4) 0.052(6) Uani 1 1 d . U . . .
C724 C 0.6763(7) 1.196(3) 0.2525(3) 0.058(7) Uani 1 1 d . U . . .
C725 C 0.6744(7) 1.336(3) 0.2418(4) 0.052(6) Uani 1 1 d . U . . .
C726 C 0.6870(7) 1.350(3) 0.2214(3) 0.049(6) Uani 1 1 d . U . . .
C727 C 0.7029(7) 1.227(3) 0.2109(4) 0.053(6) Uani 1 1 d . U . . .
C728 C 0.8963(6) 0.835(2) 0.2371(3) 0.039(5) Uani 1 1 d . U . . .
C729 C 0.9217(7) 0.934(3) 0.2295(3) 0.054(6) Uani 1 1 d . U . . .
C730 C 0.9554(9) 0.995(4) 0.2434(4) 0.072(8) Uani 1 1 d . U . . .
C731 C 0.9588(6) 0.927(2) 0.2647(3) 0.039(5) Uani 1 1 d . U . . .
C732 C 0.9320(7) 0.831(2) 0.2735(3) 0.045(5) Uani 1 1 d . U . . .
C733 C 0.8987(6) 0.785(2) 0.2604(3) 0.035(5) Uani 1 1 d . U . . .
C734 C 0.8554(7) 0.268(3) 0.1513(4) 0.052(6) Uani 1 1 d . U . . .
C735 C 0.8571(8) 0.126(4) 0.1623(4) 0.065(7) Uani 1 1 d . U . . .
C736 C 0.8745(8) 0.007(4) 0.1534(5) 0.074(8) Uani 1 1 d . U . . .
C737 C 0.8884(9) 0.021(3) 0.1315(5) 0.072(8) Uani 1 1 d . U . . .
C738 C 0.8839(8) 0.159(3) 0.1196(4) 0.062(7) Uani 1 1 d . U . . .
C739 C 0.8681(8) 0.280(3) 0.1306(3) 0.063(7) Uani 1 1 d . U . . .
C740 C 0.6641(8) 0.502(3) 0.1370(5) 0.069(8) Uani 1 1 d . U . . .
C741 C 0.6371(11) 0.398(5) 0.1449(6) 0.109(12) Uani 1 1 d . U . . .
C742 C 0.6047(10) 0.356(4) 0.1314(6) 0.099(11) Uani 1 1 d . U . . .
C743 C 0.5994(11) 0.399(4) 0.1104(6) 0.097(11) Uani 1 1 d . U . . .
C744 C 0.6245(10) 0.490(4) 0.1013(5) 0.089(10) Uani 1 1 d . U . . .
C745 C 0.6587(9) 0.551(4) 0.1140(5) 0.071(8) Uani 1 1 d . U . . .
O603 O 0.4743(4) 0.5491(18) 0.2590(2) 0.036(4) Uani 0.675(12) 1 d . U P A 1
O604 O 0.4161(5) 0.5632(18) 0.2412(2) 0.034(3) Uani 0.675(12) 1 d . U P A 1
C609 C 0.4347(4) 0.5118(17) 0.2564(2) 0.0262(17) Uani 0.675(12) 1 d . U P A 1
O605 O 0.4735(4) -0.1208(16) 0.3606(2) 0.030(2) Uani 0.675(12) 1 d . U P A 1
C618 C 0.5144(4) -0.0805(18) 0.3623(2) 0.030(2) Uani 0.675(12) 1 d D U P A 1
O606 O 0.5293(5) -0.128(2) 0.3816(2) 0.034(3) Uani 0.675(12) 1 d D U P A 1
O305 O 0.5921(7) 0.792(3) 0.1241(4) 0.158(12) Uani 1 1 d D U . B 1
O1 O 0.4542(15) 0.300(3) 0.1648(5) 0.272(19) Uani 1 1 d D U . C 1
O2 O 0.4821(11) 0.711(4) 0.2092(5) 0.234(18) Uani 1 1 d D U . C 1
C1 C 0.5116(5) 0.462(4) 0.1900(5) 0.181(19) Uani 1 1 d D U . C 1
H1A H 0.5257 0.5196 0.1792 0.271 Uiso 1 1 calc R U . C 1
H1B H 0.5143 0.3545 0.1872 0.271 Uiso 1 1 calc R U . C 1
H1C H 0.5223 0.4854 0.2052 0.271 Uiso 1 1 calc R U . C 1
N1 N 0.4718(5) 0.503(2) 0.1879(3) 0.091(4) Uani 1 1 d DG U . C 1
C2 C 0.4374(6) 0.419(2) 0.1741(3) 0.091(4) Uani 1 1 d DG U . C 1
C3 C 0.3985(6) 0.508(3) 0.1778(4) 0.091(4) Uani 1 1 d G U . C 1
C4 C 0.4088(6) 0.646(3) 0.1938(4) 0.091(4) Uani 1 1 d G U . C 1
C5 C 0.4541(6) 0.643(2) 0.2001(3) 0.091(4) Uani 1 1 d DG U . C 1
O401 O 0.4597(4) -0.3255(19) 0.4106(2) 0.052(4) Uani 1 1 d . U . D 1
C653 C 0.4743(4) 0.5491(18) 0.2590(2) 0.036(4) Uani 0.325(12) 1 d D U P A 2
O614 O 0.4830(10) 0.626(3) 0.2419(4) 0.034(3) Uani 0.325(12) 1 d D U P A 2
O609 O 0.4347(4) 0.5118(17) 0.2564(2) 0.0262(17) Uani 0.325(12) 1 d . U P A 2
C648 C 0.4735(4) -0.1208(16) 0.3606(2) 0.030(2) Uani 0.325(12) 1 d D U P A 2
O618 O 0.5144(4) -0.0805(18) 0.3623(2) 0.030(2) Uani 0.325(12) 1 d . U P A 2
O616 O 0.4696(10) -0.210(4) 0.3752(5) 0.034(3) Uani 0.325(12) 1 d D U P A 2
O702 O 0.5809(10) 0.657(4) 0.1622(5) 0.222(12) Uani 1 1 d D . . E 2


_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
F1 C23 1.29(4) . ?
F2 C24 1.27(4) . ?
F3 C25 1.29(6) . ?
F4 C26 1.36(3) . ?
F5 C27 1.33(4) . ?
F6 C29 1.46(3) . ?
F7 C30 1.39(3) . ?
F8 C31 1.36(4) . ?
F9 C32 1.28(3) . ?
F10 C33 1.31(3) . ?
F11 C35 1.31(4) . ?
F12 C36 1.36(3) . ?
F13 C37 1.36(3) . ?
F14 C38 1.47(4) . ?
F15 C39 1.41(3) . ?
F16 C41 1.29(3) . ?
F17 C42 1.42(3) . ?
F18 C43 1.37(3) . ?
F19 C44 1.36(3) . ?
F20 C45 1.34(3) . ?
O3 C9 1.34(4) . ?
O4 C9 1.32(3) . ?
O4 C10 1.43(3) . ?
O5 C18 1.11(3) . ?
O6 C19 1.37(3) . ?
O6 C18 1.41(3) . ?
N2 C6 1.32(3) . ?
N2 C21 1.39(3) . ?
N2 H2 0.8600 . ?
N3 C8 1.34(3) . ?
N3 C10 1.42(3) . ?
N4 C12 1.37(3) . ?
N4 C15 1.38(3) . ?
N4 H4 0.8600 . ?
N5 C19 1.34(3) . ?
N5 C17 1.36(3) . ?
C6 C3 1.41(3) . ?
C6 C7 1.45(3) . ?
C7 C8 1.46(3) . ?
C7 C22 1.48(4) . ?
C8 C9 1.43(4) . ?
C10 C11 1.38(3) . ?
C11 C12 1.32(3) . ?
C11 C28 1.54(3) . ?
C12 C13 1.50(3) . ?
C13 C14 1.34(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.48(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.39(3) . ?
C16 C17 1.37(3) . ?
C16 C34 1.45(4) . ?
C17 C18 1.47(3) . ?
C19 C20 1.37(3) . ?
C20 C21 1.38(3) . ?
C20 C40 1.48(3) . ?
C21 C4 1.47(3) . ?
C22 C23 1.37(5) . ?
C22 C27 1.38(4) . ?
C23 C24 1.43(5) . ?
C24 C25 1.25(6) . ?
C25 C26 1.34(6) . ?
C26 C27 1.47(4) . ?
C28 C29 1.27(4) . ?
C28 C33 1.40(3) . ?
C29 C30 1.43(4) . ?
C30 C31 1.35(4) . ?
C31 C32 1.28(4) . ?
C32 C33 1.38(4) . ?
C34 C39 1.38(4) . ?
C34 C35 1.40(3) . ?
C35 C36 1.33(4) . ?
C36 C37 1.38(4) . ?
C37 C38 1.40(4) . ?
C38 C39 1.32(4) . ?
C40 C45 1.40(3) . ?
C40 C41 1.44(3) . ?
C41 C42 1.34(3) . ?
C42 C43 1.33(3) . ?
C43 C44 1.32(4) . ?
C44 C45 1.37(3) . ?
F101 C123 1.34(2) . ?
F102 C124 1.316(19) . ?
F103 C125 1.31(2) . ?
F104 C126 1.30(2) . ?
F105 C127 1.316(18) . ?
F106 C129 1.310(19) . ?
F107 C130 1.354(18) . ?
F108 C131 1.325(18) . ?
F109 C132 1.35(2) . ?
F110 C133 1.407(18) . ?
F111 C135 1.360(19) . ?
F112 C136 1.39(2) . ?
F113 C137 1.40(2) . ?
F114 C138 1.36(2) . ?
F115 C139 1.35(2) . ?
F116 C141 1.33(2) . ?
F117 C142 1.376(18) . ?
F118 C143 1.364(19) . ?
F119 C144 1.36(2) . ?
F120 C145 1.327(17) . ?
O101 C102 1.212(19) . ?
O102 C105 1.225(18) . ?
O103 C109 1.182(19) . ?
O104 C110 1.368(19) . ?
O104 C109 1.401(17) . ?
O105 C118 1.199(19) . ?
O106 C119 1.390(19) . ?
O106 C118 1.415(17) . ?
N101 C105 1.38(2) . ?
N101 C102 1.399(19) . ?
N101 C101 1.451(18) . ?
N102 C121 1.39(2) . ?
N102 C106 1.38(2) . ?
N102 H102 0.8600 . ?
N103 C108 1.353(19) . ?
N103 C110 1.350(19) . ?
N104 C115 1.36(2) . ?
N104 C112 1.386(19) . ?
N104 H104 0.8600 . ?
N105 C119 1.334(19) . ?
N105 C117 1.374(19) . ?
C101 H10A 0.9600 . ?
C101 H10B 0.9600 . ?
C101 H10C 0.9600 . ?
C102 C103 1.56(2) . ?
C103 C104 1.36(2) . ?
C103 C106 1.40(2) . ?
C104 C121 1.39(2) . ?
C104 C105 1.533(19) . ?
C106 C107 1.44(2) . ?
C107 C108 1.40(2) . ?
C107 C122 1.43(2) . ?
C108 C109 1.49(2) . ?
C110 C111 1.41(2) . ?
C111 C112 1.40(2) . ?
C111 C128 1.50(2) . ?
C112 C113 1.47(2) . ?
C113 C114 1.34(2) . ?
C113 H113 0.9300 . ?
C114 C115 1.46(2) . ?
C114 H114 0.9300 . ?
C115 C116 1.41(2) . ?
C116 C117 1.38(2) . ?
C116 C134 1.49(2) . ?
C117 C118 1.45(2) . ?
C119 C120 1.40(2) . ?
C120 C121 1.42(2) . ?
C120 C140 1.44(2) . ?
C122 C123 1.39(2) . ?
C122 C127 1.41(3) . ?
C123 C124 1.42(2) . ?
C124 C125 1.39(2) . ?
C125 C126 1.40(2) . ?
C126 C127 1.39(2) . ?
C128 C133 1.32(2) . ?
C128 C129 1.40(2) . ?
C129 C130 1.40(2) . ?
C130 C131 1.31(2) . ?
C131 C132 1.37(2) . ?
C132 C133 1.41(2) . ?
C134 C139 1.36(2) . ?
C134 C135 1.46(2) . ?
C135 C136 1.34(2) . ?
C136 C137 1.38(2) . ?
C137 C138 1.40(2) . ?
C138 C139 1.34(2) . ?
C140 C141 1.41(2) . ?
C140 C145 1.42(2) . ?
C141 C142 1.39(2) . ?
C142 C143 1.36(2) . ?
C143 C144 1.38(2) . ?
C144 C145 1.38(2) . ?
F201 C223 1.35(2) . ?
F202 C224 1.366(19) . ?
F203 C225 1.315(19) . ?
F204 C226 1.31(2) . ?
F205 C227 1.308(18) . ?
F206 C229 1.337(19) . ?
F207 C230 1.340(18) . ?
F208 C231 1.347(18) . ?
F209 C232 1.385(19) . ?
F210 C233 1.367(18) . ?
F211 C235 1.28(2) . ?
F212 C236 1.35(3) . ?
F213 C237 1.40(3) . ?
F214 C238 1.37(3) . ?
F215 C239 1.32(3) . ?
F216 C241 1.32(2) . ?
F217 C242 1.38(2) . ?
F218 C243 1.36(2) . ?
F219 C244 1.34(2) . ?
F220 C245 1.36(2) . ?
O201 C202 1.17(2) . ?
O202 C205 1.23(2) . ?
O203 C209 1.27(2) . ?
O204 C210 1.41(2) . ?
O204 C209 1.425(18) . ?
O205 C218 1.18(2) . ?
O206 C219 1.388(19) . ?
O206 C218 1.415(18) . ?
N201 C205 1.35(2) . ?
N201 C202 1.40(2) . ?
N201 C201 1.467(19) . ?
N202 C221 1.37(2) . ?
N202 C206 1.37(2) . ?
N202 H202 0.8600 . ?
N203 C210 1.338(19) . ?
N203 C208 1.36(2) . ?
N204 C215 1.34(2) . ?
N204 C212 1.398(19) . ?
N204 H204 0.8600 . ?
N205 C217 1.32(2) . ?
N205 C219 1.357(19) . ?
C201 H20A 0.9600 . ?
C201 H20B 0.9600 . ?
C201 H20C 0.9600 . ?
C202 C203 1.55(2) . ?
C203 C204 1.38(2) . ?
C203 C206 1.41(2) . ?
C204 C221 1.38(2) . ?
C204 C205 1.50(2) . ?
C206 C207 1.41(2) . ?
C207 C208 1.40(2) . ?
C207 C222 1.49(2) . ?
C208 C209 1.44(2) . ?
C210 C211 1.38(2) . ?
C211 C212 1.41(2) . ?
C211 C228 1.48(2) . ?
C212 C213 1.46(2) . ?
C213 C214 1.37(2) . ?
C213 H213 0.9300 . ?
C214 C215 1.44(2) . ?
C214 H214 0.9300 . ?
C215 C216 1.41(2) . ?
C216 C217 1.41(2) . ?
C216 C234 1.50(3) . ?
C217 C218 1.41(2) . ?
C219 C220 1.40(2) . ?
C220 C221 1.44(2) . ?
C220 C240 1.44(2) . ?
C222 C223 1.38(2) . ?
C222 C227 1.41(2) . ?
C223 C224 1.40(2) . ?
C224 C225 1.38(2) . ?
C225 C226 1.41(2) . ?
C226 C227 1.34(2) . ?
C228 C233 1.35(2) . ?
C228 C229 1.42(2) . ?
C229 C230 1.35(2) . ?
C230 C231 1.36(2) . ?
C231 C232 1.36(2) . ?
C232 C233 1.38(2) . ?
C234 C239 1.33(3) . ?
C234 C235 1.45(3) . ?
C235 C236 1.46(3) . ?
C236 C237 1.23(4) . ?
C237 C238 1.35(4) . ?
C238 C239 1.43(3) . ?
C240 C245 1.36(3) . ?
C240 C241 1.38(2) . ?
C241 C242 1.46(3) . ?
C242 C243 1.31(3) . ?
C243 C244 1.39(3) . ?
C244 C245 1.40(3) . ?
F301 C323 1.42(4) . ?
F302 C324 1.32(5) . ?
F303 C325 1.43(5) . ?
F304 C326 1.35(4) . ?
F305 C327 1.30(4) . ?
F306 C329 1.37(3) . ?
F307 C330 1.34(3) . ?
F308 C331 1.42(3) . ?
F309 C332 1.31(4) . ?
F310 C333 1.28(3) . ?
F311 C335 1.31(4) . ?
F312 C336 1.28(3) . ?
F313 C337 1.38(4) . ?
F314 C338 1.35(5) . ?
F315 C339 1.17(4) . ?
F316 C341 1.33(3) . ?
F317 C342 1.34(3) . ?
F318 C343 1.40(3) . ?
F319 C344 1.33(3) . ?
F320 C345 1.33(3) . ?
O301 C302 1.217(19) . ?
O302 C305 1.215(18) . ?
O303 C309 1.16(3) . ?
N302 C321 1.35(3) . ?
N302 C306 1.36(3) . ?
N302 H302 0.8600 . ?
C301 N301 1.47(3) . ?
C301 H30A 0.9600 . ?
C301 H30B 0.9600 . ?
C301 H30C 0.9600 . ?
N301 C302 1.467(12) . ?
N301 C305 1.467(12) . ?
C302 C303 1.467(12) . ?
C303 C306 1.44(3) . ?
C303 C304 1.467(12) . ?
C304 C305 1.467(12) . ?
C304 C321 1.47(3) . ?
C306 C307 1.38(4) . ?
C307 C308 1.31(3) . ?
C307 C322 1.51(4) . ?
N303 C310 1.390(12) . ?
N303 C308 1.390(12) . ?
C308 C309 1.390(12) . ?
C309 O304 1.390(12) . ?
O304 C310 1.390(12) . ?
C310 C311 1.34(3) . ?
C311 C312 1.31(3) . ?
C311 C328 1.54(3) . ?
N304 C315 1.412(13) . ?
N304 C312 1.412(13) . ?
N304 H304 0.8600 . ?
C312 C313 1.412(13) . ?
C313 C314 1.412(13) . ?
C313 H313 0.9300 . ?
C314 C315 1.412(13) . ?
C314 H314 0.9300 . ?
C315 C316 1.35(3) . ?
C316 C317 1.40(3) . ?
C316 C334 1.58(4) . ?
N305 C319 1.398(11) . ?
N305 C317 1.398(11) . ?
C317 C318 1.398(11) . ?
C318 O305 1.23(2) . ?
C318 O306 1.398(11) . ?
O306 C319 1.398(11) . ?
C319 C320 1.31(3) . ?
C320 C321 1.35(4) . ?
C320 C340 1.56(3) . ?
C322 C327 1.38(4) . ?
C322 C323 1.38(4) . ?
C323 C324 1.42(5) . ?
C324 C325 1.51(6) . ?
C325 C326 1.21(6) . ?
C326 C327 1.36(5) . ?
C328 C329 1.30(4) . ?
C328 C333 1.39(4) . ?
C329 C330 1.43(4) . ?
C330 C331 1.38(4) . ?
C331 C332 1.22(4) . ?
C332 C333 1.49(5) . ?
C334 C335 1.27(4) . ?
C334 C339 1.40(5) . ?
C335 C336 1.55(5) . ?
C336 C337 1.39(6) . ?
C337 C338 1.30(6) . ?
C338 C339 1.32(6) . ?
C340 C345 1.36(3) . ?
C340 C341 1.39(3) . ?
C341 C342 1.28(4) . ?
C342 C343 1.34(4) . ?
C343 C344 1.38(4) . ?
C344 C345 1.37(4) . ?
F401 C423 1.267(19) . ?
F402 C424 1.38(2) . ?
F403 C425 1.39(2) . ?
F404 C426 1.310(19) . ?
F405 C427 1.38(2) . ?
F406 C429 1.36(2) . ?
F407 C430 1.34(2) . ?
F408 C431 1.30(2) . ?
F409 C432 1.36(2) . ?
F410 C433 1.38(2) . ?
F411 C435 1.32(2) . ?
F412 C436 1.349(18) . ?
F413 C437 1.337(19) . ?
F414 C438 1.33(2) . ?
F415 C439 1.382(19) . ?
F416 C441 1.33(2) . ?
F417 C442 1.368(19) . ?
F418 C443 1.35(2) . ?
F419 C444 1.37(2) . ?
F420 C445 1.356(19) . ?
O402 C405 1.19(2) . ?
O403 C409 1.221(19) . ?
O404 C410 1.409(18) . ?
O404 C409 1.41(2) . ?
O405 C418 1.196(18) . ?
O406 C418 1.37(2) . ?
O406 C419 1.416(18) . ?
N401 C402 1.39(2) . ?
N401 C405 1.43(2) . ?
N401 C401 1.49(2) . ?
N402 C421 1.38(2) . ?
N402 C406 1.39(2) . ?
N402 H402 0.8600 . ?
N403 C410 1.32(2) . ?
N403 C408 1.36(2) . ?
N404 C415 1.35(2) . ?
N404 C412 1.41(2) . ?
N404 H404 0.8600 . ?
N405 C417 1.33(2) . ?
N405 C419 1.33(2) . ?
C401 H40A 0.9600 . ?
C401 H40B 0.9600 . ?
C401 H40C 0.9600 . ?
C402 O401 1.19(2) . ?
C402 C403 1.49(2) . ?
C403 C404 1.34(2) . ?
C403 C406 1.49(2) . ?
C404 C421 1.43(2) . ?
C404 C405 1.51(3) . ?
C406 C407 1.38(2) . ?
C407 C408 1.41(2) . ?
C407 C422 1.49(2) . ?
C408 C409 1.44(2) . ?
C410 C411 1.41(2) . ?
C411 C412 1.38(2) . ?
C411 C428 1.50(3) . ?
C412 C413 1.41(2) . ?
C413 C414 1.38(2) . ?
C413 H413 0.9300 . ?
C414 C415 1.38(3) . ?
C414 H414 0.9300 . ?
C415 C416 1.47(2) . ?
C416 C417 1.37(2) . ?
C416 C434 1.47(2) . ?
C417 C418 1.49(2) . ?
C419 C420 1.38(2) . ?
C420 C421 1.39(2) . ?
C420 C440 1.49(3) . ?
C422 C427 1.38(2) . ?
C422 C423 1.44(2) . ?
C423 C424 1.34(2) . ?
C424 C425 1.36(2) . ?
C425 C426 1.35(2) . ?
C426 C427 1.38(2) . ?
C428 C433 1.37(2) . ?
C428 C429 1.41(3) . ?
C429 C430 1.31(3) . ?
C430 C431 1.42(2) . ?
C431 C432 1.38(3) . ?
C432 C433 1.34(3) . ?
C434 C439 1.34(2) . ?
C434 C435 1.43(2) . ?
C435 C436 1.35(2) . ?
C436 C437 1.37(2) . ?
C437 C438 1.43(2) . ?
C438 C439 1.37(2) . ?
C440 C445 1.35(3) . ?
C440 C441 1.37(2) . ?
C441 C442 1.41(3) . ?
C442 C443 1.36(3) . ?
C443 C444 1.35(2) . ?
C444 C445 1.36(3) . ?
F501 C523 1.30(2) . ?
F502 C524 1.32(2) . ?
F503 C525 1.35(2) . ?
F504 C526 1.39(3) . ?
F505 C527 1.32(2) . ?
F506 C529 1.30(3) . ?
F507 C530 1.36(3) . ?
F508 C531 1.35(3) . ?
F509 C532 1.42(3) . ?
F510 C533 1.31(3) . ?
F511 C535 1.29(3) . ?
F512 C536 1.34(4) . ?
F513 C537 1.42(4) . ?
F514 C538 1.37(3) . ?
F515 C539 1.34(3) . ?
F516 C541 1.38(4) . ?
F517 C542 1.43(4) . ?
F518 C543 1.50(3) . ?
F519 C544 1.29(4) . ?
F520 C545 1.34(3) . ?
O501 C502 1.26(2) . ?
O502 C505 1.25(2) . ?
O503 C509 1.27(2) . ?
O506 C518 1.17(4) . ?
N502 C506 1.32(3) . ?
N502 C521 1.38(3) . ?
N502 H502 0.8600 . ?
N504 C515 1.34(3) . ?
N504 C512 1.40(3) . ?
N504 H504 0.8600 . ?
C501 N501 1.47(2) . ?
C501 H50A 0.9600 . ?
C501 H50B 0.9600 . ?
C501 H50C 0.9600 . ?
N501 C505 1.465(12) . ?
N501 C502 1.465(12) . ?
C502 C503 1.465(12) . ?
C503 C506 1.39(3) . ?
C503 C504 1.465(12) . ?
C504 C521 1.37(3) . ?
C504 C505 1.465(12) . ?
C506 C507 1.43(3) . ?
C507 C508 1.37(3) . ?
C507 C522 1.46(3) . ?
N503 C508 1.399(10) . ?
N503 C510 1.400(10) . ?
C508 C509 1.399(10) . ?
C509 O504 1.400(10) . ?
O504 C510 1.399(10) . ?
C510 C511 1.35(3) . ?
C511 C512 1.35(3) . ?
C511 C528 1.58(3) . ?
C512 C513 1.48(4) . ?
C513 C514 1.39(4) . ?
C513 H513 0.9300 . ?
C514 C515 1.41(4) . ?
C514 H514 0.9300 . ?
C515 C516 1.39(3) . ?
C516 C517 1.36(3) . ?
C516 C534 1.47(4) . ?
N505 C519 1.401(11) . ?
N505 C517 1.401(11) . ?
C517 O505 1.401(11) . ?
O505 C518 1.401(11) . ?
C518 C519 1.401(11) . ?
C519 C520 1.30(3) . ?
C520 C521 1.49(4) . ?
C520 C540 1.51(3) . ?
C522 C523 1.3900 . ?
C522 C527 1.3900 . ?
C523 C524 1.3900 . ?
C524 C525 1.3900 . ?
C525 C526 1.3900 . ?
C526 C527 1.3900 . ?
C528 C533 1.33(3) . ?
C528 C529 1.43(3) . ?
C529 C530 1.39(3) . ?
C530 C531 1.35(4) . ?
C531 C532 1.26(4) . ?
C532 C533 1.36(3) . ?
C534 C539 1.32(4) . ?
C534 C535 1.37(4) . ?
C535 C536 1.36(5) . ?
C536 C537 1.28(5) . ?
C537 C538 1.37(4) . ?
C538 C539 1.49(4) . ?
C540 C541 1.35(4) . ?
C540 C545 1.38(4) . ?
C541 C542 1.46(2) . ?
C542 C543 1.37(4) . ?
C543 C544 1.17(4) . ?
C544 C545 1.48(4) . ?
F601 C623 1.33(2) . ?
F602 C624 1.30(3) . ?
F603 C625 1.39(3) . ?
F604 C626 1.40(3) . ?
F605 C627 1.36(3) . ?
F606 C629 1.37(2) . ?
F607 C630 1.33(3) . ?
F608 C631 1.38(2) . ?
F609 C632 1.26(3) . ?
F610 C633 1.35(3) . ?
F611 C635 1.32(2) . ?
F612 C636 1.37(3) . ?
F613 C637 1.32(2) . ?
F614 C638 1.33(2) . ?
F615 C639 1.33(3) . ?
F616 C641 1.29(2) . ?
F617 C642 1.34(2) . ?
F618 C643 1.32(2) . ?
F619 C644 1.35(2) . ?
F620 C645 1.350(19) . ?
O601 C602 1.18(2) . ?
O602 C605 1.232(19) . ?
N601 C605 1.35(2) . ?
N601 C602 1.41(2) . ?
N601 C601 1.45(2) . ?
N602 C606 1.39(2) . ?
N602 C621 1.40(2) . ?
N602 H602 0.8600 . ?
N604 C612 1.36(2) . ?
N604 C615 1.41(2) . ?
N604 H604 0.8600 . ?
C601 H60A 0.9600 . ?
C601 H60B 0.9600 . ?
C601 H60C 0.9600 . ?
C602 C603 1.48(2) . ?
C603 C604 1.35(2) . ?
C603 C606 1.44(2) . ?
C604 C621 1.47(2) . ?
C604 C605 1.49(2) . ?
C606 C607 1.39(2) . ?
C607 C608 1.38(2) . ?
C607 C622 1.51(3) . ?
N603 C610 1.33(2) . ?
N603 C608 1.35(2) . ?
C608 C653 1.41(2) . ?
C608 O603 1.41(2) . ?
C610 C611 1.40(2) . ?
C610 O609 1.43(2) . ?
C610 C609 1.43(2) . ?
C611 C612 1.41(3) . ?
C611 C628 1.49(2) . ?
C612 C613 1.42(3) . ?
C613 C614 1.34(3) . ?
C613 H613 0.9300 . ?
C614 C615 1.46(2) . ?
C614 H614 0.9300 . ?
C615 C616 1.37(2) . ?
C616 C617 1.37(2) . ?
C616 C634 1.52(2) . ?
N605 C619 1.342(19) . ?
N605 C617 1.36(2) . ?
C617 C648 1.449(19) . ?
C617 O605 1.449(19) . ?
C619 C620 1.41(2) . ?
C619 O618 1.41(2) . ?
C619 C618 1.41(2) . ?
C620 C621 1.38(2) . ?
C620 C640 1.49(2) . ?
C622 C627 1.40(3) . ?
C622 C623 1.42(3) . ?
C623 C624 1.42(3) . ?
C624 C625 1.29(4) . ?
C625 C626 1.33(4) . ?
C626 C627 1.42(3) . ?
C628 C633 1.36(3) . ?
C628 C629 1.35(3) . ?
C629 C630 1.38(3) . ?
C630 C631 1.35(3) . ?
C631 C632 1.39(3) . ?
C632 C633 1.47(3) . ?
C634 C639 1.36(2) . ?
C634 C635 1.41(3) . ?
C635 C636 1.34(3) . ?
C636 C637 1.34(3) . ?
C637 C638 1.44(3) . ?
C638 C639 1.39(3) . ?
C640 C645 1.41(2) . ?
C640 C641 1.41(2) . ?
C641 C642 1.36(2) . ?
C642 C643 1.40(3) . ?
C643 C644 1.36(3) . ?
C644 C645 1.37(3) . ?
F701 C723 1.32(3) . ?
F702 C724 1.39(2) . ?
F703 C725 1.34(3) . ?
F704 C726 1.32(3) . ?
F705 C727 1.33(2) . ?
F706 C729 1.39(3) . ?
F707 C730 1.26(3) . ?
F708 C731 1.36(2) . ?
F709 C732 1.35(2) . ?
F710 C733 1.25(2) . ?
F711 C735 1.36(3) . ?
F712 C736 1.38(3) . ?
F713 C737 1.36(3) . ?
F714 C738 1.33(3) . ?
F715 C739 1.33(3) . ?
F716 C741 1.35(3) . ?
F717 C742 1.47(4) . ?
F718 C743 1.34(4) . ?
F719 C744 1.34(4) . ?
F720 C745 1.29(3) . ?
O703 C709 1.36(3) . ?
O703 C708 1.43(2) . ?
O704 C709 1.21(2) . ?
O705 C718 1.35(3) . ?
O705 C717 1.40(2) . ?
O706 C718 1.21(3) . ?
N702 C706 1.35(3) . ?
N702 C721 1.42(3) . ?
N702 H702 0.8600 . ?
N703 C710 1.32(2) . ?
N703 C708 1.33(3) . ?
N705 C717 1.30(3) . ?
N705 C719 1.37(3) . ?
O701 C702 1.30(2) . ?
C701 N701 1.50(2) . ?
C701 H70A 0.9600 . ?
C701 H70B 0.9600 . ?
C701 H70C 0.9600 . ?
N701 C702 1.474(9) . ?
N701 C705 1.474(9) . ?
C702 C703 1.474(9) . ?
C703 C706 1.47(3) . ?
C703 C704 1.474(9) . ?
C704 C721 1.41(3) . ?
C704 C705 1.474(9) . ?
C705 O702 1.28(2) . ?
C706 C707 1.41(3) . ?
C707 C708 1.41(3) . ?
C707 C722 1.43(3) . ?
C709 C710 1.48(3) . ?
C710 C711 1.33(3) . ?
C711 C712 1.47(3) . ?
C711 C728 1.54(3) . ?
N704 C715 1.394(10) . ?
N704 C712 1.394(10) . ?
N704 H704 0.8600 . ?
C712 C713 1.394(10) . ?
C713 C714 1.394(10) . ?
C713 H713 0.9300 . ?
C714 C715 1.394(10) . ?
C714 H714 0.9300 . ?
C715 C716 1.43(2) . ?
C716 C717 1.38(3) . ?
C716 C734 1.54(3) . ?
C718 C719 1.48(3) . ?
C719 C720 1.39(3) . ?
C720 C721 1.39(4) . ?
C720 C740 1.53(3) . ?
C722 C727 1.40(3) . ?
C722 C723 1.41(3) . ?
C723 C724 1.40(4) . ?
C724 C725 1.37(3) . ?
C725 C726 1.31(3) . ?
C726 C727 1.37(3) . ?
C728 C729 1.32(3) . ?
C728 C733 1.44(3) . ?
C729 C730 1.46(3) . ?
C730 C731 1.38(3) . ?
C731 C732 1.37(3) . ?
C732 C733 1.38(3) . ?
C734 C739 1.32(3) . ?
C734 C735 1.40(4) . ?
C735 C736 1.32(4) . ?
C736 C737 1.41(4) . ?
C737 C738 1.39(4) . ?
C738 C739 1.37(3) . ?
C740 C741 1.40(5) . ?
C740 C745 1.42(4) . ?
C741 C742 1.36(4) . ?
C742 C743 1.29(5) . ?
C743 C744 1.31(5) . ?
C744 C745 1.44(4) . ?
O603 C609 1.383(19) . ?
O604 C609 1.15(2) . ?
O605 C618 1.430(19) . ?
C618 O606 1.280(16) . ?
O1 C2 1.32(2) . ?
O2 C5 1.21(2) . ?
C1 N1 1.396(17) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
N1 C5 1.557(13) . ?
N1 C2 1.557(13) . ?
C2 C3 1.557(13) . ?
C3 C4 1.557(13) . ?
C4 C5 1.557(13) . ?
C653 O614 1.26(2) . ?
C653 O609 1.383(19) . ?
C648 O616 1.17(2) . ?
C648 O618 1.430(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9 O4 C10 107(2) . . ?
C19 O6 C18 106.4(17) . . ?
C6 N2 C21 112.7(17) . . ?
C6 N2 H2 123.7 . . ?
C21 N2 H2 123.7 . . ?
C8 N3 C10 105(2) . . ?
C12 N4 C15 110(2) . . ?
C12 N4 H4 125.1 . . ?
C15 N4 H4 125.1 . . ?
C19 N5 C17 106(2) . . ?
N2 C6 C3 114(2) . . ?
N2 C6 C7 131(2) . . ?
C3 C6 C7 114(2) . . ?
C6 C7 C8 118(2) . . ?
C6 C7 C22 123(2) . . ?
C8 C7 C22 119(2) . . ?
N3 C8 C9 110(2) . . ?
N3 C8 C7 129(3) . . ?
C9 C8 C7 121(3) . . ?
O4 C9 O3 118(3) . . ?
O4 C9 C8 109(3) . . ?
O3 C9 C8 134(3) . . ?
C11 C10 N3 127(2) . . ?
C11 C10 O4 124(2) . . ?
N3 C10 O4 109(2) . . ?
C12 C11 C10 128(2) . . ?
C12 C11 C28 121(2) . . ?
C10 C11 C28 112(2) . . ?
C11 C12 N4 124(2) . . ?
C11 C12 C13 129(2) . . ?
N4 C12 C13 106(2) . . ?
C14 C13 C12 109(2) . . ?
C14 C13 H13 125.7 . . ?
C12 C13 H13 125.7 . . ?
C13 C14 C15 107(2) . . ?
C13 C14 H14 126.5 . . ?
C15 C14 H14 126.5 . . ?
C16 C15 N4 123(2) . . ?
C16 C15 C14 128(2) . . ?
N4 C15 C14 108(2) . . ?
C17 C16 C15 127(3) . . ?
C17 C16 C34 117(2) . . ?
C15 C16 C34 116(2) . . ?
N5 C17 C16 127(2) . . ?
N5 C17 C18 109(2) . . ?
C16 C17 C18 123(2) . . ?
O5 C18 O6 121(2) . . ?
O5 C18 C17 135(2) . . ?
O6 C18 C17 104(2) . . ?
N5 C19 O6 114(2) . . ?
N5 C19 C20 131(3) . . ?
O6 C19 C20 115(2) . . ?
C19 C20 C21 124(2) . . ?
C19 C20 C40 121(2) . . ?
C21 C20 C40 115(2) . . ?
C20 C21 N2 125(2) . . ?
C20 C21 C4 131(2) . . ?
N2 C21 C4 104(2) . . ?
C23 C22 C27 117(3) . . ?
C23 C22 C7 125(3) . . ?
C27 C22 C7 118(3) . . ?
F1 C23 C22 115(4) . . ?
F1 C23 C24 125(4) . . ?
C22 C23 C24 120(4) . . ?
C25 C24 F2 121(5) . . ?
C25 C24 C23 125(5) . . ?
F2 C24 C23 114(3) . . ?
C24 C25 F3 128(6) . . ?
C24 C25 C26 118(6) . . ?
F3 C25 C26 113(5) . . ?
F4 C26 C25 124(4) . . ?
F4 C26 C27 113(3) . . ?
C25 C26 C27 122(4) . . ?
F5 C27 C22 120(3) . . ?
F5 C27 C26 122(3) . . ?
C22 C27 C26 118(3) . . ?
C29 C28 C33 115(3) . . ?
C29 C28 C11 125(3) . . ?
C33 C28 C11 121(2) . . ?
C28 C29 C30 123(3) . . ?
C28 C29 F6 118(3) . . ?
C30 C29 F6 118(3) . . ?
C31 C30 F7 131(3) . . ?
C31 C30 C29 118(3) . . ?
F7 C30 C29 111(3) . . ?
C32 C31 C30 122(3) . . ?
C32 C31 F8 127(3) . . ?
C30 C31 F8 110(3) . . ?
C31 C32 F9 116(3) . . ?
C31 C32 C33 117(3) . . ?
F9 C32 C33 127(3) . . ?
F10 C33 C32 114(2) . . ?
F10 C33 C28 122(2) . . ?
C32 C33 C28 125(3) . . ?
C39 C34 C35 114(3) . . ?
C39 C34 C16 123(2) . . ?
C35 C34 C16 123(3) . . ?
F11 C35 C36 120(3) . . ?
F11 C35 C34 117(3) . . ?
C36 C35 C34 122(3) . . ?
C35 C36 F12 121(3) . . ?
C35 C36 C37 122(3) . . ?
F12 C36 C37 116(3) . . ?
F13 C37 C36 124(3) . . ?
F13 C37 C38 119(3) . . ?
C36 C37 C38 116(3) . . ?
C39 C38 C37 120(4) . . ?
C39 C38 F14 121(3) . . ?
C37 C38 F14 119(3) . . ?
C38 C39 C34 125(3) . . ?
C38 C39 F15 116(3) . . ?
C34 C39 F15 119(2) . . ?
C45 C40 C41 115(2) . . ?
C45 C40 C20 121(2) . . ?
C41 C40 C20 123(2) . . ?
F16 C41 C42 126(2) . . ?
F16 C41 C40 116(2) . . ?
C42 C41 C40 119(2) . . ?
C43 C42 C41 124(2) . . ?
C43 C42 F17 121(2) . . ?
C41 C42 F17 114(3) . . ?
C44 C43 C42 119(2) . . ?
C44 C43 F18 120(2) . . ?
C42 C43 F18 122(3) . . ?
C43 C44 F19 120(2) . . ?
C43 C44 C45 122(3) . . ?
F19 C44 C45 118(3) . . ?
F20 C45 C44 121(2) . . ?
F20 C45 C40 118(2) . . ?
C44 C45 C40 120(2) . . ?
C110 O104 C109 106.5(11) . . ?
C119 O106 C118 105.7(11) . . ?
C105 N101 C102 113.6(12) . . ?
C105 N101 C101 124.2(13) . . ?
C102 N101 C101 122.1(14) . . ?
C121 N102 C106 110.8(12) . . ?
C121 N102 H102 124.6 . . ?
C106 N102 H102 124.6 . . ?
C108 N103 C110 104.7(13) . . ?
C115 N104 C112 109.1(12) . . ?
C115 N104 H104 125.4 . . ?
C112 N104 H104 125.4 . . ?
C119 N105 C117 106.3(13) . . ?
N101 C101 H10A 109.5 . . ?
N101 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
N101 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
O101 C102 N101 125.5(13) . . ?
O101 C102 C103 130.7(14) . . ?
N101 C102 C103 103.8(12) . . ?
C104 C103 C106 108.7(14) . . ?
C104 C103 C102 108.7(13) . . ?
C106 C103 C102 142.3(16) . . ?
C103 C104 C121 110.0(14) . . ?
C103 C104 C105 107.9(13) . . ?
C121 C104 C105 141.9(15) . . ?
O102 C105 N101 123.3(13) . . ?
O102 C105 C104 130.9(15) . . ?
N101 C105 C104 105.8(12) . . ?
N102 C106 C103 105.3(14) . . ?
N102 C106 C107 126.5(13) . . ?
C103 C106 C107 128.2(15) . . ?
C108 C107 C122 119.3(15) . . ?
C108 C107 C106 123.3(15) . . ?
C122 C107 C106 117.4(13) . . ?
N103 C108 C107 129.4(15) . . ?
N103 C108 C109 110.3(12) . . ?
C107 C108 C109 120.3(14) . . ?
O103 C109 O104 118.9(14) . . ?
O103 C109 C108 137.5(14) . . ?
O104 C109 C108 103.4(12) . . ?
N103 C110 O104 114.9(13) . . ?
N103 C110 C111 128.1(15) . . ?
O104 C110 C111 117.0(13) . . ?
C112 C111 C110 123.4(14) . . ?
C112 C111 C128 118.4(13) . . ?
C110 C111 C128 118.1(14) . . ?
N104 C112 C111 124.7(13) . . ?
N104 C112 C113 106.8(13) . . ?
C111 C112 C113 128.3(14) . . ?
C114 C113 C112 108.0(13) . . ?
C114 C113 H113 126.0 . . ?
C112 C113 H113 126.0 . . ?
C113 C114 C115 107.7(14) . . ?
C113 C114 H114 126.1 . . ?
C115 C114 H114 126.1 . . ?
N104 C115 C116 124.7(13) . . ?
N104 C115 C114 108.3(13) . . ?
C116 C115 C114 127.0(15) . . ?
C117 C116 C115 126.2(15) . . ?
C117 C116 C134 116.5(14) . . ?
C115 C116 C134 117.1(13) . . ?
N105 C117 C116 127.4(15) . . ?
N105 C117 C118 109.5(12) . . ?
C116 C117 C118 123.1(14) . . ?
O105 C118 O106 118.2(13) . . ?
O105 C118 C117 136.8(14) . . ?
O106 C118 C117 105.0(13) . . ?
N105 C119 O106 113.4(13) . . ?
N105 C119 C120 130.6(15) . . ?
O106 C119 C120 116.0(13) . . ?
C119 C120 C121 123.1(14) . . ?
C119 C120 C140 119.9(15) . . ?
C121 C120 C140 117.0(14) . . ?
N102 C121 C104 105.1(14) . . ?
N102 C121 C120 123.2(13) . . ?
C104 C121 C120 131.6(14) . . ?
C123 C122 C127 114.9(15) . . ?
C123 C122 C107 122.4(17) . . ?
C127 C122 C107 122.6(15) . . ?
F101 C123 C122 117.9(15) . . ?
F101 C123 C124 118.5(14) . . ?
C122 C123 C124 123.7(17) . . ?
F102 C124 C125 122.0(15) . . ?
F102 C124 C123 119.5(16) . . ?
C125 C124 C123 118.4(15) . . ?
F103 C125 C126 121.3(17) . . ?
F103 C125 C124 118.5(15) . . ?
C126 C125 C124 120.2(15) . . ?
F104 C126 C127 122.6(15) . . ?
F104 C126 C125 118.1(15) . . ?
C127 C126 C125 119.1(16) . . ?
F105 C127 C126 118.1(16) . . ?
F105 C127 C122 118.2(14) . . ?
C126 C127 C122 123.6(15) . . ?
C133 C128 C129 116.5(14) . . ?
C133 C128 C111 124.1(14) . . ?
C129 C128 C111 119.3(15) . . ?
F106 C129 C130 119.9(14) . . ?
F106 C129 C128 120.5(14) . . ?
C130 C129 C128 119.6(15) . . ?
C131 C130 F107 119.3(14) . . ?
C131 C130 C129 122.5(15) . . ?
F107 C130 C129 118.2(15) . . ?
C130 C131 F108 122.6(15) . . ?
C130 C131 C132 119.2(15) . . ?
F108 C131 C132 117.8(15) . . ?
F109 C132 C131 122.1(14) . . ?
F109 C132 C133 119.7(14) . . ?
C131 C132 C133 118.2(16) . . ?
C128 C133 F110 119.0(14) . . ?
C128 C133 C132 123.9(15) . . ?
F110 C133 C132 117.1(14) . . ?
C139 C134 C135 113.5(15) . . ?
C139 C134 C116 126.6(16) . . ?
C135 C134 C116 119.8(14) . . ?
C136 C135 F111 117.5(16) . . ?
C136 C135 C134 122.7(15) . . ?
F111 C135 C134 119.8(14) . . ?
C135 C136 F112 120.8(15) . . ?
C135 C136 C137 119.6(17) . . ?
F112 C136 C137 119.7(16) . . ?
C136 C137 F113 120.0(16) . . ?
C136 C137 C138 119.7(15) . . ?
F113 C137 C138 120.2(14) . . ?
C139 C138 F114 119.9(17) . . ?
C139 C138 C137 119.1(15) . . ?
F114 C138 C137 121.0(15) . . ?
C138 C139 F115 120.4(15) . . ?
C138 C139 C134 125.4(18) . . ?
F115 C139 C134 114.2(15) . . ?
C141 C140 C145 115.3(14) . . ?
C141 C140 C120 122.8(15) . . ?
C145 C140 C120 121.7(14) . . ?
F116 C141 C142 119.2(14) . . ?
F116 C141 C140 119.5(14) . . ?
C142 C141 C140 121.2(15) . . ?
C143 C142 F117 120.7(14) . . ?
C143 C142 C141 120.6(15) . . ?
F117 C142 C141 118.6(15) . . ?
C142 C143 F118 118.4(14) . . ?
C142 C143 C144 120.2(15) . . ?
F118 C143 C144 121.3(15) . . ?
F119 C144 C143 119.1(14) . . ?
F119 C144 C145 121.1(14) . . ?
C143 C144 C145 119.7(16) . . ?
F120 C145 C144 118.3(15) . . ?
F120 C145 C140 119.1(14) . . ?
C144 C145 C140 122.6(14) . . ?
C210 O204 C209 102.6(11) . . ?
C219 O206 C218 103.8(11) . . ?
C205 N201 C202 115.5(14) . . ?
C205 N201 C201 123.2(14) . . ?
C202 N201 C201 121.0(14) . . ?
C221 N202 C206 110.8(13) . . ?
C221 N202 H202 124.6 . . ?
C206 N202 H202 124.6 . . ?
C210 N203 C208 106.2(13) . . ?
C215 N204 C212 110.6(13) . . ?
C215 N204 H204 124.7 . . ?
C212 N204 H204 124.7 . . ?
C217 N205 C219 107.4(13) . . ?
N201 C201 H20A 109.5 . . ?
N201 C201 H20B 109.5 . . ?
H20A C201 H20B 109.5 . . ?
N201 C201 H20C 109.5 . . ?
H20A C201 H20C 109.5 . . ?
H20B C201 H20C 109.5 . . ?
O201 C202 N201 127.4(16) . . ?
O201 C202 C203 130.7(15) . . ?
N201 C202 C203 101.9(14) . . ?
C204 C203 C206 110.5(16) . . ?
C204 C203 C202 108.6(14) . . ?
C206 C203 C202 140.7(16) . . ?
C203 C204 C221 106.1(14) . . ?
C203 C204 C205 107.5(15) . . ?
C221 C204 C205 146.4(16) . . ?
O202 C205 N201 125.9(16) . . ?
O202 C205 C204 127.9(17) . . ?
N201 C205 C204 106.2(14) . . ?
N202 C206 C203 104.3(14) . . ?
N202 C206 C207 126.8(14) . . ?
C203 C206 C207 128.9(16) . . ?
C208 C207 C206 124.3(15) . . ?
C208 C207 C222 117.0(14) . . ?
C206 C207 C222 118.7(14) . . ?
N203 C208 C207 129.6(15) . . ?
N203 C208 C209 109.1(13) . . ?
C207 C208 C209 121.1(15) . . ?
O203 C209 O204 112.4(13) . . ?
O203 C209 C208 140.3(15) . . ?
O204 C209 C208 107.3(13) . . ?
N203 C210 C211 128.4(15) . . ?
N203 C210 O204 114.8(13) . . ?
C211 C210 O204 116.8(13) . . ?
C210 C211 C212 123.6(14) . . ?
C210 C211 C228 119.4(15) . . ?
C212 C211 C228 116.9(14) . . ?
N204 C212 C211 126.0(14) . . ?
N204 C212 C213 105.9(14) . . ?
C211 C212 C213 128.0(14) . . ?
C214 C213 C212 107.4(13) . . ?
C214 C213 H213 126.3 . . ?
C212 C213 H213 126.3 . . ?
C213 C214 C215 108.2(15) . . ?
C213 C214 H214 125.9 . . ?
C215 C214 H214 125.9 . . ?
N204 C215 C216 125.3(14) . . ?
N204 C215 C214 108.0(14) . . ?
C216 C215 C214 126.7(15) . . ?
C215 C216 C217 122.8(15) . . ?
C215 C216 C234 118.1(14) . . ?
C217 C216 C234 118.4(15) . . ?
N205 C217 C218 109.9(13) . . ?
N205 C217 C216 129.9(15) . . ?
C218 C217 C216 120.2(15) . . ?
O205 C218 C217 137.6(16) . . ?
O205 C218 O206 115.2(14) . . ?
C217 C218 O206 106.9(13) . . ?
N205 C219 O206 111.7(13) . . ?
N205 C219 C220 132.4(15) . . ?
O206 C219 C220 115.8(13) . . ?
C219 C220 C221 121.8(14) . . ?
C219 C220 C240 119.1(15) . . ?
C221 C220 C240 119.1(14) . . ?
N202 C221 C204 108.2(15) . . ?
N202 C221 C220 123.5(14) . . ?
C204 C221 C220 128.2(14) . . ?
C223 C222 C227 117.8(16) . . ?
C223 C222 C207 120.3(16) . . ?
C227 C222 C207 121.8(14) . . ?
F201 C223 C222 119.4(15) . . ?
F201 C223 C224 119.8(14) . . ?
C222 C223 C224 120.7(17) . . ?
F202 C224 C225 122.5(16) . . ?
F202 C224 C223 117.5(16) . . ?
C225 C224 C223 120.0(15) . . ?
F203 C225 C224 117.8(14) . . ?
F203 C225 C226 122.6(16) . . ?
C224 C225 C226 119.6(16) . . ?
F204 C226 C227 125.0(15) . . ?
F204 C226 C225 115.4(16) . . ?
C227 C226 C225 119.5(16) . . ?
F205 C227 C226 118.7(16) . . ?
F205 C227 C222 118.9(15) . . ?
C226 C227 C222 122.3(15) . . ?
C233 C228 C229 114.9(14) . . ?
C233 C228 C211 125.1(14) . . ?
C229 C228 C211 119.8(15) . . ?
F206 C229 C230 118.6(14) . . ?
F206 C229 C228 118.2(13) . . ?
C230 C229 C228 123.1(16) . . ?
F207 C230 C229 121.8(15) . . ?
F207 C230 C231 118.1(14) . . ?
C229 C230 C231 120.0(15) . . ?
F208 C231 C232 120.6(15) . . ?
F208 C231 C230 120.8(14) . . ?
C232 C231 C230 118.5(15) . . ?
C231 C232 F209 119.3(14) . . ?
C231 C232 C233 121.3(16) . . ?
F209 C232 C233 119.4(14) . . ?
C228 C233 F210 118.8(14) . . ?
C228 C233 C232 122.2(15) . . ?
F210 C233 C232 119.0(15) . . ?
C239 C234 C235 118(2) . . ?
C239 C234 C216 123(2) . . ?
C235 C234 C216 118.7(17) . . ?
F211 C235 C234 122.6(17) . . ?
F211 C235 C236 120(2) . . ?
C234 C235 C236 118(2) . . ?
C237 C236 F212 126(3) . . ?
C237 C236 C235 119(2) . . ?
F212 C236 C235 115(2) . . ?
C236 C237 C238 127(3) . . ?
C236 C237 F213 117(3) . . ?
C238 C237 F213 116(3) . . ?
C237 C238 F214 126(3) . . ?
C237 C238 C239 117(2) . . ?
F214 C238 C239 116(3) . . ?
F215 C239 C234 116.9(19) . . ?
F215 C239 C238 122(2) . . ?
C234 C239 C238 121(2) . . ?
C245 C240 C241 117.4(18) . . ?
C245 C240 C220 121.4(17) . . ?
C241 C240 C220 121.2(17) . . ?
F216 C241 C240 122.9(17) . . ?
F216 C241 C242 119.0(17) . . ?
C240 C241 C242 118.1(18) . . ?
C243 C242 F217 123.9(19) . . ?
C243 C242 C241 122(2) . . ?
F217 C242 C241 114(2) . . ?
C242 C243 F218 119(2) . . ?
C242 C243 C244 121.3(19) . . ?
F218 C243 C244 120(2) . . ?
F219 C244 C243 119.7(18) . . ?
F219 C244 C245 123(2) . . ?
C243 C244 C245 117(2) . . ?
C240 C245 F220 120.7(17) . . ?
C240 C245 C244 125(2) . . ?
F220 C245 C244 114.6(19) . . ?
C321 N302 C306 117(2) . . ?
C321 N302 H302 121.7 . . ?
C306 N302 H302 121.7 . . ?
N301 C301 H30A 109.5 . . ?
N301 C301 H30B 109.5 . . ?
H30A C301 H30B 109.5 . . ?
N301 C301 H30C 109.5 . . ?
H30A C301 H30C 109.5 . . ?
H30B C301 H30C 109.5 . . ?
C302 N301 C305 108.0 . . ?
C302 N301 C301 130(2) . . ?
C305 N301 C301 121(2) . . ?
O301 C302 N301 116.1(19) . . ?
O301 C302 C303 135.8(19) . . ?
N301 C302 C303 108.0 . . ?
C306 C303 C304 107.3(18) . . ?
C306 C303 C302 144.6(18) . . ?
C304 C303 C302 108.0 . . ?
C303 C304 C305 108.0 . . ?
C303 C304 C321 106.0(16) . . ?
C305 C304 C321 145.2(16) . . ?
O302 C305 C304 132.8(18) . . ?
O302 C305 N301 119.0(18) . . ?
C304 C305 N301 108.0 . . ?
N302 C306 C307 127(3) . . ?
N302 C306 C303 105(2) . . ?
C307 C306 C303 128(3) . . ?
C308 C307 C306 127(3) . . ?
C308 C307 C322 120(3) . . ?
C306 C307 C322 113(3) . . ?
C310 N303 C308 108.0 . . ?
C307 C308 N303 127(2) . . ?
C307 C308 C309 125(2) . . ?
N303 C308 C309 108.0 . . ?
O303 C309 C308 136.4(17) . . ?
O303 C309 O304 115.5(17) . . ?
C308 C309 O304 108.0 . . ?
C310 O304 C309 108.0 . . ?
C311 C310 O304 119.2(17) . . ?
C311 C310 N303 132.6(16) . . ?
O304 C310 N303 108.0 . . ?
C312 C311 C310 124(2) . . ?
C312 C311 C328 115(2) . . ?
C310 C311 C328 120(2) . . ?
C315 N304 C312 108.0 . . ?
C315 N304 H304 126.0 . . ?
C312 N304 H304 126.0 . . ?
C311 C312 N304 123.0(19) . . ?
C311 C312 C313 129.0(19) . . ?
N304 C312 C313 108.0 . . ?
C314 C313 C312 108.0 . . ?
C314 C313 H313 126.0 . . ?
C312 C313 H313 126.0 . . ?
C313 C314 C315 108.0 . . ?
C313 C314 H314 126.0 . . ?
C315 C314 H314 126.0 . . ?
C316 C315 N304 122.5(18) . . ?
C316 C315 C314 129.4(18) . . ?
N304 C315 C314 108.0 . . ?
C315 C316 C317 127(2) . . ?
C315 C316 C334 120(2) . . ?
C317 C316 C334 113(2) . . ?
C319 N305 C317 108.0 . . ?
C318 C317 N305 108.0 . . ?
C318 C317 C316 123.9(16) . . ?
N305 C317 C316 127.7(15) . . ?
O305 C318 C317 141.1(16) . . ?
O305 C318 O306 110.9(15) . . ?
C317 C318 O306 108.0 . . ?
C319 O306 C318 108.0 . . ?
C320 C319 O306 123.3(17) . . ?
C320 C319 N305 128.7(17) . . ?
O306 C319 N305 108.0 . . ?
C319 C320 C321 126(2) . . ?
C319 C320 C340 113(2) . . ?
C321 C320 C340 121(2) . . ?
C320 C321 N302 127(2) . . ?
C320 C321 C304 128(2) . . ?
N302 C321 C304 105(2) . . ?
C327 C322 C323 118(4) . . ?
C327 C322 C307 119(3) . . ?
C323 C322 C307 123(3) . . ?
C322 C323 C324 126(4) . . ?
C322 C323 F301 115(3) . . ?
C324 C323 F301 119(3) . . ?
F302 C324 C323 117(4) . . ?
F302 C324 C325 136(4) . . ?
C323 C324 C325 107(4) . . ?
C326 C325 F303 134(5) . . ?
C326 C325 C324 127(5) . . ?
F303 C325 C324 99(4) . . ?
C325 C326 F304 114(5) . . ?
C325 C326 C327 124(5) . . ?
F304 C326 C327 122(4) . . ?
F305 C327 C326 119(4) . . ?
F305 C327 C322 122(4) . . ?
C326 C327 C322 118(4) . . ?
C329 C328 C333 122(3) . . ?
C329 C328 C311 123(3) . . ?
C333 C328 C311 115(3) . . ?
C328 C329 F306 121(3) . . ?
C328 C329 C330 121(3) . . ?
F306 C329 C330 117(3) . . ?
F307 C330 C331 131(3) . . ?
F307 C330 C329 117(3) . . ?
C331 C330 C329 113(3) . . ?
C332 C331 C330 130(4) . . ?
C332 C331 F308 118(4) . . ?
C330 C331 F308 111(3) . . ?
C331 C332 F309 126(4) . . ?
C331 C332 C333 117(4) . . ?
F309 C332 C333 118(4) . . ?
F310 C333 C328 126(3) . . ?
F310 C333 C332 117(3) . . ?
C328 C333 C332 116(3) . . ?
C335 C334 C339 129(4) . . ?
C335 C334 C316 119(4) . . ?
C339 C334 C316 113(3) . . ?
C334 C335 F311 126(4) . . ?
C334 C335 C336 117(4) . . ?
F311 C335 C336 116(3) . . ?
F312 C336 C337 129(4) . . ?
F312 C336 C335 120(4) . . ?
C337 C336 C335 111(3) . . ?
C338 C337 C336 123(5) . . ?
C338 C337 F313 131(6) . . ?
C336 C337 F313 106(4) . . ?
C337 C338 C339 128(6) . . ?
C337 C338 F314 104(5) . . ?
C339 C338 F314 128(5) . . ?
F315 C339 C338 117(5) . . ?
F315 C339 C334 131(4) . . ?
C338 C339 C334 112(4) . . ?
C345 C340 C341 116(2) . . ?
C345 C340 C320 121(2) . . ?
C341 C340 C320 122(2) . . ?
C342 C341 F316 114(3) . . ?
C342 C341 C340 125(3) . . ?
F316 C341 C340 121(2) . . ?
C341 C342 C343 117(3) . . ?
C341 C342 F317 127(3) . . ?
C343 C342 F317 116(3) . . ?
C342 C343 C344 123(3) . . ?
C342 C343 F318 123(3) . . ?
C344 C343 F318 113(3) . . ?
F319 C344 C345 118(3) . . ?
F319 C344 C343 125(3) . . ?
C345 C344 C343 117(3) . . ?
F320 C345 C340 118(2) . . ?
F320 C345 C344 121(2) . . ?
C340 C345 C344 121(2) . . ?
C410 O404 C409 102.5(12) . . ?
C418 O406 C419 106.6(13) . . ?
C402 N401 C405 114.1(14) . . ?
C402 N401 C401 125.7(14) . . ?
C405 N401 C401 120.0(15) . . ?
C421 N402 C406 112.4(15) . . ?
C421 N402 H402 123.8 . . ?
C406 N402 H402 123.8 . . ?
C410 N403 C408 104.4(14) . . ?
C415 N404 C412 107.5(15) . . ?
C415 N404 H404 126.2 . . ?
C412 N404 H404 126.2 . . ?
C417 N405 C419 107.9(14) . . ?
N401 C401 H40A 109.5 . . ?
N401 C401 H40B 109.5 . . ?
H40A C401 H40B 109.5 . . ?
N401 C401 H40C 109.5 . . ?
H40A C401 H40C 109.5 . . ?
H40B C401 H40C 109.5 . . ?
O401 C402 N401 121.8(17) . . ?
O401 C402 C403 135.6(18) . . ?
N401 C402 C403 102.6(13) . . ?
C404 C403 C406 107.8(15) . . ?
C404 C403 C402 112.5(16) . . ?
C406 C403 C402 139.7(15) . . ?
C403 C404 C421 110.8(17) . . ?
C403 C404 C405 107.8(14) . . ?
C421 C404 C405 141.4(15) . . ?
O402 C405 N401 125.5(17) . . ?
O402 C405 C404 131.6(16) . . ?
N401 C405 C404 102.9(14) . . ?
C407 C406 N402 124.6(16) . . ?
C407 C406 C403 131.9(15) . . ?
N402 C406 C403 103.5(14) . . ?
C406 C407 C408 124.1(15) . . ?
C406 C407 C422 117.7(16) . . ?
C408 C407 C422 118.0(16) . . ?
N403 C408 C407 126.2(15) . . ?
N403 C408 C409 110.8(15) . . ?
C407 C408 C409 123.0(14) . . ?
O403 C409 O404 117.3(16) . . ?
O403 C409 C408 136.3(18) . . ?
O404 C409 C408 106.0(12) . . ?
N403 C410 O404 115.8(14) . . ?
N403 C410 C411 131.2(15) . . ?
O404 C410 C411 113.0(15) . . ?
C412 C411 C410 124.7(17) . . ?
C412 C411 C428 116.0(16) . . ?
C410 C411 C428 119.1(15) . . ?
C411 C412 N404 123.8(16) . . ?
C411 C412 C413 130.1(18) . . ?
N404 C412 C413 106.0(14) . . ?
C414 C413 C412 109.3(17) . . ?
C414 C413 H413 125.4 . . ?
C412 C413 H413 125.4 . . ?
C413 C414 C415 105.7(15) . . ?
C413 C414 H414 127.2 . . ?
C415 C414 H414 127.2 . . ?
N404 C415 C414 111.4(16) . . ?
N404 C415 C416 121.1(16) . . ?
C414 C415 C416 127.4(15) . . ?
C417 C416 C415 122.0(15) . . ?
C417 C416 C434 121.9(16) . . ?
C415 C416 C434 116.1(16) . . ?
N405 C417 C416 130.7(16) . . ?
N405 C417 C418 109.3(15) . . ?
C416 C417 C418 120.1(14) . . ?
O405 C418 O406 120.9(16) . . ?
O405 C418 C417 134.2(17) . . ?
O406 C418 C417 104.3(12) . . ?
N405 C419 C420 133.5(15) . . ?
N405 C419 O406 111.8(14) . . ?
C420 C419 O406 114.7(16) . . ?
C419 C420 C421 122.9(18) . . ?
C419 C420 C440 119.3(15) . . ?
C421 C420 C440 117.7(16) . . ?
N402 C421 C420 125.5(16) . . ?
N402 C421 C404 105.1(14) . . ?
C420 C421 C404 129.3(17) . . ?
C427 C422 C423 114.4(15) . . ?
C427 C422 C407 122.9(16) . . ?
C423 C422 C407 122.7(14) . . ?
F401 C423 C424 120.0(17) . . ?
F401 C423 C422 117.4(14) . . ?
C424 C423 C422 122.5(15) . . ?
C423 C424 C425 119.2(17) . . ?
C423 C424 F402 119.5(14) . . ?
C425 C424 F402 121.2(15) . . ?
C424 C425 C426 122.1(15) . . ?
C424 C425 F403 115.8(16) . . ?
C426 C425 F403 122.0(14) . . ?
F404 C426 C427 122.9(17) . . ?
F404 C426 C425 118.5(15) . . ?
C427 C426 C425 118.6(15) . . ?
C426 C427 C422 123.1(17) . . ?
C426 C427 F405 119.2(14) . . ?
C422 C427 F405 117.6(15) . . ?
C433 C428 C429 113.8(18) . . ?
C433 C428 C411 123.2(17) . . ?
C429 C428 C411 122.4(15) . . ?
C430 C429 F406 119.8(18) . . ?
C430 C429 C428 124.0(16) . . ?
F406 C429 C428 116.2(17) . . ?
C429 C430 F407 123.9(16) . . ?
C429 C430 C431 119.3(18) . . ?
F407 C430 C431 116.8(17) . . ?
F408 C431 C432 118.8(15) . . ?
F408 C431 C430 122.3(17) . . ?
C432 C431 C430 118.9(18) . . ?
C433 C432 F409 122.0(18) . . ?
C433 C432 C431 118.1(16) . . ?
F409 C432 C431 119.9(17) . . ?
C432 C433 C428 125.7(19) . . ?
C432 C433 F410 119.0(15) . . ?
C428 C433 F410 115.3(17) . . ?
C439 C434 C435 117.3(15) . . ?
C439 C434 C416 121.6(15) . . ?
C435 C434 C416 121.1(16) . . ?
F411 C435 C436 118.9(15) . . ?
F411 C435 C434 120.9(14) . . ?
C436 C435 C434 120.2(17) . . ?
F412 C436 C435 121.9(16) . . ?
F412 C436 C437 115.8(14) . . ?
C435 C436 C437 122.1(16) . . ?
F413 C437 C436 123.7(14) . . ?
F413 C437 C438 118.0(16) . . ?
C436 C437 C438 117.7(15) . . ?
F414 C438 C439 123.0(15) . . ?
F414 C438 C437 118.2(14) . . ?
C439 C438 C437 118.0(17) . . ?
C434 C439 C438 123.5(15) . . ?
C434 C439 F415 121.3(14) . . ?
C438 C439 F415 114.6(16) . . ?
C445 C440 C441 118.2(18) . . ?
C445 C440 C420 120.6(16) . . ?
C441 C440 C420 121.0(17) . . ?
F416 C441 C440 120.7(17) . . ?
F416 C441 C442 119.1(15) . . ?
C440 C441 C442 120.2(18) . . ?
C443 C442 F417 123.4(16) . . ?
C443 C442 C441 119.2(16) . . ?
F417 C442 C441 117.3(16) . . ?
C444 C443 F418 122.9(18) . . ?
C444 C443 C442 119.6(18) . . ?
F418 C443 C442 117.5(15) . . ?
C443 C444 C445 120.9(18) . . ?
C443 C444 F419 118.1(17) . . ?
C445 C444 F419 120.9(15) . . ?
C440 C445 F420 120.2(17) . . ?
C440 C445 C444 121.8(16) . . ?
F420 C445 C444 118.0(17) . . ?
C506 N502 C521 110(2) . . ?
C506 N502 H502 124.8 . . ?
C521 N502 H502 124.8 . . ?
C515 N504 C512 111(2) . . ?
C515 N504 H504 124.6 . . ?
C512 N504 H504 124.6 . . ?
N501 C501 H50A 109.5 . . ?
N501 C501 H50B 109.5 . . ?
H50A C501 H50B 109.5 . . ?
N501 C501 H50C 109.5 . . ?
H50A C501 H50C 109.5 . . ?
H50B C501 H50C 109.5 . . ?
C505 N501 C502 108.0 . . ?
C505 N501 C501 127.5(18) . . ?
C502 N501 C501 124.0(18) . . ?
O501 C502 C503 134.0(18) . . ?
O501 C502 N501 118.0(18) . . ?
C503 C502 N501 108.0 . . ?
C506 C503 C502 147.7(16) . . ?
C506 C503 C504 104.1(16) . . ?
C502 C503 C504 108.0 . . ?
C521 C504 C505 144.7(16) . . ?
C521 C504 C503 106.9(16) . . ?
C505 C504 C503 108.0 . . ?
O502 C505 C504 133.7(18) . . ?
O502 C505 N501 118.0(18) . . ?
C504 C505 N501 108.0 . . ?
N502 C506 C503 110(2) . . ?
N502 C506 C507 126(2) . . ?
C503 C506 C507 123(2) . . ?
C508 C507 C506 125(2) . . ?
C508 C507 C522 113(2) . . ?
C506 C507 C522 122(2) . . ?
C508 N503 C510 108.0 . . ?
C507 C508 N503 129.8(15) . . ?
C507 C508 C509 122.1(15) . . ?
N503 C508 C509 108.0 . . ?
O503 C509 C508 141.9(15) . . ?
O503 C509 O504 110.1(15) . . ?
C508 C509 O504 108.0 . . ?
C510 O504 C509 108.0 . . ?
C511 C510 O504 127.7(13) . . ?
C511 C510 N503 124.2(13) . . ?
O504 C510 N503 108.0 . . ?
C510 C511 C512 131(2) . . ?
C510 C511 C528 115(2) . . ?
C512 C511 C528 114(2) . . ?
C511 C512 N504 123(3) . . ?
C511 C512 C513 131(3) . . ?
N504 C512 C513 106(2) . . ?
C514 C513 C512 105(3) . . ?
C514 C513 H513 127.6 . . ?
C512 C513 H513 127.6 . . ?
C513 C514 C515 110(3) . . ?
C513 C514 H514 125.1 . . ?
C515 C514 H514 125.2 . . ?
N504 C515 C516 126(3) . . ?
N504 C515 C514 108(2) . . ?
C516 C515 C514 126(3) . . ?
C517 C516 C515 125(2) . . ?
C517 C516 C534 115(2) . . ?
C515 C516 C534 120(3) . . ?
C519 N505 C517 108.0 . . ?
C516 C517 O505 124.0(16) . . ?
C516 C517 N505 127.8(16) . . ?
O505 C517 N505 108.0 . . ?
C517 O505 C518 108.0 . . ?
O506 C518 C519 149(2) . . ?
O506 C518 O505 98(2) . . ?
C519 C518 O505 108.0 . . ?
C520 C519 N505 131.2(17) . . ?
C520 C519 C518 120.2(17) . . ?
N505 C519 C518 108.0 . . ?
C519 C520 C521 127(2) . . ?
C519 C520 C540 122(2) . . ?
C521 C520 C540 111(3) . . ?
N502 C521 C504 107(2) . . ?
N502 C521 C520 119(2) . . ?
C504 C521 C520 133(2) . . ?
C523 C522 C527 120.0 . . ?
C523 C522 C507 122.1(15) . . ?
C527 C522 C507 117.9(15) . . ?
F501 C523 C522 120.7(17) . . ?
F501 C523 C524 119.3(17) . . ?
C522 C523 C524 120.0 . . ?
F502 C524 C525 118(2) . . ?
F502 C524 C523 122(2) . . ?
C525 C524 C523 120.0 . . ?
F503 C525 C524 120(2) . . ?
F503 C525 C526 120(2) . . ?
C524 C525 C526 120.0 . . ?
F504 C526 C525 117.9(18) . . ?
F504 C526 C527 121.9(18) . . ?
C525 C526 C527 120.0 . . ?
F505 C527 C526 118.4(15) . . ?
F505 C527 C522 121.6(15) . . ?
C526 C527 C522 120.0 . . ?
C533 C528 C529 119(2) . . ?
C533 C528 C511 125(2) . . ?
C529 C528 C511 116(2) . . ?
F506 C529 C530 123(2) . . ?
F506 C529 C528 119(2) . . ?
C530 C529 C528 117(2) . . ?
C531 C530 F507 124(2) . . ?
C531 C530 C529 121(2) . . ?
F507 C530 C529 115(2) . . ?
C532 C531 F508 126(3) . . ?
C532 C531 C530 119(2) . . ?
F508 C531 C530 115(2) . . ?
C531 C532 C533 125(3) . . ?
C531 C532 F509 117(2) . . ?
C533 C532 F509 117(3) . . ?
F510 C533 C528 119(2) . . ?
F510 C533 C532 122(3) . . ?
C528 C533 C532 119(3) . . ?
C539 C534 C535 120(4) . . ?
C539 C534 C516 116(3) . . ?
C535 C534 C516 123(3) . . ?
F511 C535 C534 120(3) . . ?
F511 C535 C536 120(3) . . ?
C534 C535 C536 120(4) . . ?
C537 C536 F512 118(4) . . ?
C537 C536 C535 121(4) . . ?
F512 C536 C535 122(4) . . ?
C536 C537 C538 125(4) . . ?
C536 C537 F513 126(4) . . ?
C538 C537 F513 108(4) . . ?
C537 C538 F514 125(4) . . ?
C537 C538 C539 114(3) . . ?
F514 C538 C539 121(3) . . ?
C534 C539 F515 129(3) . . ?
C534 C539 C538 120(3) . . ?
F515 C539 C538 111(3) . . ?
C541 C540 C545 117(3) . . ?
C541 C540 C520 123(3) . . ?
C545 C540 C520 119(3) . . ?
F516 C541 C540 117(3) . . ?
F516 C541 C542 121(3) . . ?
C540 C541 C542 121(3) . . ?
C543 C542 F517 140(3) . . ?
C543 C542 C541 111(3) . . ?
F517 C542 C541 109(3) . . ?
C544 C543 C542 138(4) . . ?
C544 C543 F518 125(3) . . ?
C542 C543 F518 98(3) . . ?
C543 C544 F519 130(4) . . ?
C543 C544 C545 110(3) . . ?
F519 C544 C545 120(3) . . ?
F520 C545 C540 125(2) . . ?
F520 C545 C544 112(3) . . ?
C540 C545 C544 123(3) . . ?
C605 N601 C602 113.1(14) . . ?
C605 N601 C601 125.1(14) . . ?
C602 N601 C601 121.8(15) . . ?
C606 N602 C621 112.8(13) . . ?
C606 N602 H602 123.6 . . ?
C621 N602 H602 123.6 . . ?
C612 N604 C615 109.8(15) . . ?
C612 N604 H604 125.1 . . ?
C615 N604 H604 125.1 . . ?
N601 C601 H60A 109.5 . . ?
N601 C601 H60B 109.5 . . ?
H60A C601 H60B 109.5 . . ?
N601 C601 H60C 109.5 . . ?
H60A C601 H60C 109.5 . . ?
H60B C601 H60C 109.5 . . ?
O601 C602 N601 123.5(16) . . ?
O601 C602 C603 133.0(16) . . ?
N601 C602 C603 103.3(14) . . ?
C604 C603 C606 109.8(16) . . ?
C604 C603 C602 109.9(14) . . ?
C606 C603 C602 140.2(16) . . ?
C603 C604 C621 109.1(15) . . ?
C603 C604 C605 107.9(16) . . ?
C621 C604 C605 142.8(16) . . ?
O602 C605 N601 125.0(16) . . ?
O602 C605 C604 129.1(17) . . ?
N601 C605 C604 105.8(14) . . ?
N602 C606 C607 124.9(15) . . ?
N602 C606 C603 104.3(14) . . ?
C607 C606 C603 130.7(17) . . ?
C608 C607 C606 123.5(18) . . ?
C608 C607 C622 119.1(16) . . ?
C606 C607 C622 116.5(15) . . ?
C610 N603 C608 104.9(14) . . ?
N603 C608 C607 130.1(16) . . ?
N603 C608 C653 111.4(14) . . ?
C607 C608 C653 116.8(17) . . ?
N603 C608 O603 111.4(14) . . ?
C607 C608 O603 116.8(17) . . ?
N603 C610 C611 128.4(17) . . ?
N603 C610 O609 113.0(15) . . ?
C611 C610 O609 118.4(15) . . ?
N603 C610 C609 113.0(15) . . ?
C611 C610 C609 118.4(15) . . ?
C610 C611 C612 121.9(16) . . ?
C610 C611 C628 121.0(16) . . ?
C612 C611 C628 117.0(16) . . ?
N604 C612 C611 124.3(16) . . ?
N604 C612 C613 107.4(17) . . ?
C611 C612 C613 128.1(16) . . ?
C614 C613 C612 110.1(17) . . ?
C614 C613 H613 125.0 . . ?
C612 C613 H613 125.0 . . ?
C613 C614 C615 107.4(18) . . ?
C613 C614 H614 126.3 . . ?
C615 C614 H614 126.3 . . ?
C616 C615 N604 124.5(16) . . ?
C616 C615 C614 130.1(19) . . ?
N604 C615 C614 105.3(15) . . ?
C615 C616 C617 125.4(17) . . ?
C615 C616 C634 116.4(15) . . ?
C617 C616 C634 118.1(14) . . ?
C619 N605 C617 105.4(13) . . ?
N605 C617 C616 130.4(14) . . ?
N605 C617 C648 112.8(13) . . ?
C616 C617 C648 116.6(14) . . ?
N605 C617 O605 112.8(13) . . ?
C616 C617 O605 116.6(14) . . ?
N605 C619 C620 127.2(14) . . ?
N605 C619 O618 112.7(13) . . ?
C620 C619 O618 119.8(14) . . ?
N605 C619 C618 112.7(13) . . ?
C620 C619 C618 119.8(14) . . ?
C621 C620 C619 123.0(14) . . ?
C621 C620 C640 120.0(14) . . ?
C619 C620 C640 117.0(14) . . ?
C620 C621 N602 125.3(15) . . ?
C620 C621 C604 130.8(14) . . ?
N602 C621 C604 103.6(14) . . ?
C627 C622 C623 118.6(19) . . ?
C627 C622 C607 124.2(19) . . ?
C623 C622 C607 117.2(17) . . ?
F601 C623 C624 120(2) . . ?
F601 C623 C622 120(2) . . ?
C624 C623 C622 120(2) . . ?
C625 C624 F602 123(3) . . ?
C625 C624 C623 118(2) . . ?
F602 C624 C623 119(2) . . ?
C624 C625 C626 125(3) . . ?
C624 C625 F603 123(3) . . ?
C626 C625 F603 112(3) . . ?
C625 C626 F604 130(2) . . ?
C625 C626 C627 121(2) . . ?
F604 C626 C627 109(2) . . ?
F605 C627 C622 116(2) . . ?
F605 C627 C626 127(2) . . ?
C622 C627 C626 117(2) . . ?
C633 C628 C629 117.8(19) . . ?
C633 C628 C611 120.0(18) . . ?
C629 C628 C611 122.2(19) . . ?
C628 C629 F606 120.0(19) . . ?
C628 C629 C630 124(2) . . ?
F606 C629 C630 116(2) . . ?
F607 C630 C631 121(2) . . ?
F607 C630 C629 122(2) . . ?
C631 C630 C629 117(2) . . ?
C630 C631 F608 120(2) . . ?
C630 C631 C632 125(2) . . ?
F608 C631 C632 115(2) . . ?
F609 C632 C631 124(2) . . ?
F609 C632 C633 123(2) . . ?
C631 C632 C633 113(2) . . ?
F610 C633 C628 123.8(18) . . ?
F610 C633 C632 113.3(19) . . ?
C628 C633 C632 123(2) . . ?
C639 C634 C635 116.6(19) . . ?
C639 C634 C616 121.5(18) . . ?
C635 C634 C616 121.4(14) . . ?
F611 C635 C636 119.0(19) . . ?
F611 C635 C634 120.1(17) . . ?
C636 C635 C634 120.8(17) . . ?
C635 C636 C637 124(2) . . ?
C635 C636 F612 122.5(19) . . ?
C637 C636 F612 113(2) . . ?
F613 C637 C636 129(2) . . ?
F613 C637 C638 114.5(17) . . ?
C636 C637 C638 116.7(19) . . ?
F614 C638 C639 122(2) . . ?
F614 C638 C637 119.3(18) . . ?
C639 C638 C637 118.8(18) . . ?
F615 C639 C634 118.6(19) . . ?
F615 C639 C638 118.8(17) . . ?
C634 C639 C638 123(2) . . ?
C645 C640 C641 114.9(15) . . ?
C645 C640 C620 124.5(15) . . ?
C641 C640 C620 120.6(15) . . ?
F616 C641 C642 119.7(17) . . ?
F616 C641 C640 118.5(16) . . ?
C642 C641 C640 121.8(17) . . ?
F617 C642 C641 119.9(19) . . ?
F617 C642 C643 119.3(16) . . ?
C641 C642 C643 120.7(19) . . ?
F618 C643 C644 121.6(19) . . ?
F618 C643 C642 119.4(18) . . ?
C644 C643 C642 118.9(17) . . ?
C645 C644 F619 119(2) . . ?
C645 C644 C643 120.5(17) . . ?
F619 C644 C643 120.0(19) . . ?
C644 C645 F620 118.5(15) . . ?
C644 C645 C640 123.1(17) . . ?
F620 C645 C640 118.3(14) . . ?
C709 O703 C708 105.3(18) . . ?
C718 O705 C717 103.6(19) . . ?
C706 N702 C721 106(2) . . ?
C706 N702 H702 127.0 . . ?
C721 N702 H702 127.0 . . ?
C710 N703 C708 106.2(18) . . ?
C717 N705 C719 108.1(19) . . ?
N701 C701 H70A 109.5 . . ?
N701 C701 H70B 109.5 . . ?
H70A C701 H70B 109.5 . . ?
N701 C701 H70C 109.5 . . ?
H70A C701 H70C 109.5 . . ?
H70B C701 H70C 109.5 . . ?
C702 N701 C705 108.0 . . ?
C702 N701 C701 122(2) . . ?
C705 N701 C701 130(2) . . ?
O701 C702 N701 113(3) . . ?
O701 C702 C703 139(3) . . ?
N701 C702 C703 108.0 . . ?
C706 C703 C704 103.5(17) . . ?
C706 C703 C702 146.8(16) . . ?
C704 C703 C702 108.0 . . ?
C721 C704 C703 105.2(18) . . ?
C721 C704 C705 146.7(17) . . ?
C703 C704 C705 108.0 . . ?
O702 C705 C704 141(3) . . ?
O702 C705 N701 109(3) . . ?
C704 C705 N701 108.0 . . ?
N702 C706 C707 127(2) . . ?
N702 C706 C703 112.3(18) . . ?
C707 C706 C703 121(2) . . ?
C708 C707 C706 120(2) . . ?
C708 C707 C722 116.5(19) . . ?
C706 C707 C722 124(2) . . ?
N703 C708 C707 132.6(18) . . ?
N703 C708 O703 113(2) . . ?
C707 C708 O703 115(2) . . ?
O704 C709 O703 119(2) . . ?
O704 C709 C710 136(2) . . ?
O703 C709 C710 104.8(16) . . ?
N703 C710 C711 129(2) . . ?
N703 C710 C709 111(2) . . ?
C711 C710 C709 120.8(19) . . ?
C710 C711 C712 126.6(18) . . ?
C710 C711 C728 123(2) . . ?
C712 C711 C728 110(2) . . ?
C715 N704 C712 108.0 . . ?
C715 N704 H704 126.0 . . ?
C712 N704 H704 126.0 . . ?
C713 C712 N704 108.0 . . ?
C713 C712 C711 132.7(13) . . ?
N704 C712 C711 118.7(13) . . ?
C712 C713 C714 108.0 . . ?
C712 C713 H713 126.0 . . ?
C714 C713 H713 126.0 . . ?
C713 C714 C715 108.0 . . ?
C713 C714 H714 126.0 . . ?
C715 C714 H714 126.0 . . ?
N704 C715 C714 108.0 . . ?
N704 C715 C716 120.0(13) . . ?
C714 C715 C716 131.8(13) . . ?
C717 C716 C715 128(2) . . ?
C717 C716 C734 117.1(19) . . ?
C715 C716 C734 114.8(18) . . ?
N705 C717 C716 131(2) . . ?
N705 C717 O705 114(2) . . ?
C716 C717 O705 115(2) . . ?
O706 C718 O705 124(2) . . ?
O706 C718 C719 126(3) . . ?
O705 C718 C719 109.0(19) . . ?
N705 C719 C720 128(2) . . ?
N705 C719 C718 105(2) . . ?
C720 C719 C718 127(2) . . ?
C719 C720 C721 128(2) . . ?
C719 C720 C740 114(2) . . ?
C721 C720 C740 118(2) . . ?
C720 C721 C704 131(2) . . ?
C720 C721 N702 118(2) . . ?
C704 C721 N702 111(2) . . ?
C727 C722 C723 115(2) . . ?
C727 C722 C707 124.8(19) . . ?
C723 C722 C707 120(2) . . ?
F701 C723 C724 119.3(19) . . ?
F701 C723 C722 122(2) . . ?
C724 C723 C722 119(2) . . ?
C725 C724 F702 121(2) . . ?
C725 C724 C723 122(2) . . ?
F702 C724 C723 117(2) . . ?
C726 C725 F703 121(2) . . ?
C726 C725 C724 120(2) . . ?
F703 C725 C724 119(2) . . ?
C725 C726 F704 122(2) . . ?
C725 C726 C727 120(2) . . ?
F704 C726 C727 117.5(18) . . ?
F705 C727 C726 122(2) . . ?
F705 C727 C722 114(2) . . ?
C726 C727 C722 124(2) . . ?
C729 C728 C733 121.6(18) . . ?
C729 C728 C711 119.3(18) . . ?
C733 C728 C711 118.5(19) . . ?
C728 C729 F706 123.1(19) . . ?
C728 C729 C730 124(2) . . ?
F706 C729 C730 113(2) . . ?
F707 C730 C731 125(3) . . ?
F707 C730 C729 123(2) . . ?
C731 C730 C729 112(2) . . ?
F708 C731 C732 116.5(18) . . ?
F708 C731 C730 117(2) . . ?
C732 C731 C730 126(2) . . ?
F709 C732 C731 120.4(19) . . ?
F709 C732 C733 119(2) . . ?
C731 C732 C733 120.5(19) . . ?
F710 C733 C732 119.1(19) . . ?
F710 C733 C728 125.1(18) . . ?
C732 C733 C728 116(2) . . ?
C739 C734 C735 120(3) . . ?
C739 C734 C716 122(2) . . ?
C735 C734 C716 118(2) . . ?
C736 C735 F711 118(3) . . ?
C736 C735 C734 121(3) . . ?
F711 C735 C734 121(3) . . ?
C735 C736 F712 125(3) . . ?
C735 C736 C737 119(3) . . ?
F712 C736 C737 116(3) . . ?
F713 C737 C738 119(3) . . ?
F713 C737 C736 121(3) . . ?
C738 C737 C736 120(3) . . ?
F714 C738 C739 125(2) . . ?
F714 C738 C737 117(2) . . ?
C739 C738 C737 117(2) . . ?
C734 C739 F715 120(2) . . ?
C734 C739 C738 123(2) . . ?
F715 C739 C738 117.3(19) . . ?
C741 C740 C745 118(3) . . ?
C741 C740 C720 121(3) . . ?
C745 C740 C720 121(3) . . ?
F716 C741 C742 123(4) . . ?
F716 C741 C740 116(3) . . ?
C742 C741 C740 120(3) . . ?
C743 C742 C741 123(4) . . ?
C743 C742 F717 126(3) . . ?
C741 C742 F717 112(4) . . ?
C742 C743 C744 121(4) . . ?
C742 C743 F718 117(4) . . ?
C744 C743 F718 122(4) . . ?
C743 C744 F719 127(3) . . ?
C743 C744 C745 123(3) . . ?
F719 C744 C745 110(3) . . ?
F720 C745 C740 116(2) . . ?
F720 C745 C744 128(3) . . ?
C740 C745 C744 116(3) . . ?
C609 O603 C608 106.6(14) . . ?
O604 C609 O603 118.3(16) . . ?
O604 C609 C610 137.4(16) . . ?
O603 C609 C610 103.7(13) . . ?
C618 O605 C617 102.6(12) . . ?
O606 C618 C619 142.6(16) . . ?
O606 C618 O605 107.8(14) . . ?
C619 C618 O605 106.5(11) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C1 N1 C5 123.8(14) . . ?
C1 N1 C2 128.1(14) . . ?
C5 N1 C2 108.0 . . ?
O1 C2 C3 147(3) . . ?
O1 C2 N1 105(3) . . ?
C3 C2 N1 108.0 . . ?
C6 C3 C2 152.2(19) . . ?
C6 C3 C4 99.8(19) . . ?
C2 C3 C4 108.0 . . ?
C21 C4 C3 107.9(18) . . ?
C21 C4 C5 143.6(18) . . ?
C3 C4 C5 108.0 . . ?
O2 C5 N1 106(3) . . ?
O2 C5 C4 146(3) . . ?
N1 C5 C4 108.0 . . ?
O614 C653 O609 108.2(19) . . ?
O614 C653 C608 142(2) . . ?
O609 C653 C608 106.6(14) . . ?
C653 O609 C610 103.7(13) . . ?
O616 C648 O618 105.6(19) . . ?
O616 C648 C617 152(2) . . ?
O618 C648 C617 102.6(12) . . ?
C619 O618 C648 106.5(11) . . ?

_refine_diff_density_max         1.619
_refine_diff_density_min         -0.952
_refine_diff_density_rms         0.155



####################################################################### 
# 
# 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_c2m_sq_s
_database_code_depnum_ccdc_archive 'CCDC 1568751'
_audit_update_record             
;
2017-08-14 deposited with the CCDC.	2019-04-30 downloaded from the CCDC.
;
_audit_creation_date             2017-07-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H13 F20 N5 O4'
_chemical_formula_sum            'C45 H11 F20 N5 O4'
_chemical_formula_weight         1065.59
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C59 H45 Cl4 F20 N5 O4'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   25.7880(5)
_cell_length_b                   16.3752(3)
_cell_length_c                   12.6133(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.592(2)
_cell_angle_gamma                90
_cell_volume                     5326.11(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    32345
_cell_measurement_temperature    100.00(11)
_cell_measurement_theta_max      30.2550
_cell_measurement_theta_min      3.5730
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.134
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.498
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.16b (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'reddish violet'
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2112
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 23 -1 0.0757
-35 6 -1 0.1127
-23 0 -14 0.1063
28 11 7 0.0757
-17 -10 14 0.1458
23 18 1 0.0727
9 -22 0 0.0752
3 -10 -16 0.1417
-29 -10 -7 0.0766
-25 15 -6 0.1031
-17 14 12 0.1459
16 18 -7 0.0984
27 -6 -11 0.1480
-19 -11 -12 0.1030
1 5 -17 0.1419
-33 -9 -1 0.0963
-17 -20 0 0.0695
2 -23 0 0.0738
9 -1 17 0.0937

_exptl_crystal_size_max          0.319
_exptl_crystal_size_mid          0.236
_exptl_crystal_size_min          0.148
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-2.5095 22.9993 -0.7796 -0.0468 -0.0076 0.9989
-34.9987 5.9999 -1.0001 -0.1520 -0.9361 0.3153
-22.9992 0.0001 -14.0001 -0.8477 -0.5570 0.0356
27.9986 10.9999 7.0001 0.4714 0.7564 0.4317
-16.9990 -10.0001 13.9999 0.7352 -0.5604 -0.4044
22.6876 18.0264 0.5477 0.0965 0.6616 0.7436
9.0047 -22.3542 0.1101 0.0274 0.1900 -0.9814
3.0000 -9.9998 -16.0000 -0.8893 0.1386 -0.4386
-28.9986 -9.9999 -7.0001 -0.4740 -0.7812 -0.3869
-24.9994 15.0000 -6.0000 -0.4028 -0.6152 0.6883
-16.9996 13.9998 12.0000 0.6272 -0.4908 0.6337
15.9989 18.0000 -6.9999 -0.3447 0.5172 0.7526
26.9990 -5.9999 -10.9999 -0.5422 0.7786 -0.3035
-18.9990 -10.9999 -12.0001 -0.7265 -0.4851 -0.4465
0.9997 5.0001 -16.9999 -0.9484 0.1262 0.2134
-32.9984 -9.0000 -1.0002 -0.1489 -0.9186 -0.3367
-16.9910 -20.4014 -0.4352 -0.0749 -0.5124 -0.8555
1.8389 -23.0407 -0.4535 -0.0241 -0.0045 -0.9997
9.4173 -0.5763 17.1241 0.9849 0.1686 -0.0386

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_unetI/netI     0.0116
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            78894
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.699
_diffrn_reflns_theta_min         3.534
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -22.00  88.00   0.50    8.00    --   -1.70  49.00 -91.84  220
  2  ω    -28.00  82.00   0.50    8.00    --   -1.70  71.00 122.84  220
  3  ω    -24.00   2.00   0.50    8.00    --   -1.70  57.00-180.00   52
  4  ω      6.00  88.00   0.50    8.00    --   -1.70  57.00-180.00  164
  5  ω    -24.00  84.00   0.50    8.00    --   -1.70  57.00   0.00  216
  6  ω    -24.00   3.00   0.50    8.00    --   -1.70  57.00-150.00   54
  7  ω     18.00  80.00   0.50    8.00    --   -1.70  57.00-150.00  124
  8  ω    -24.00  80.00   0.50    8.00    --   -1.70  57.00  60.00  208
  9  ω    -29.00  73.00   0.50    8.00    --   -1.70  72.00 -47.11  204
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0027706000
_diffrn_orient_matrix_UB_12      0.0001668000
_diffrn_orient_matrix_UB_13      0.0559987000
_diffrn_orient_matrix_UB_21      0.0273156000
_diffrn_orient_matrix_UB_22      0.0024765000
_diffrn_orient_matrix_UB_23      -0.0050909000
_diffrn_orient_matrix_UB_31      -0.0015964000
_diffrn_orient_matrix_UB_32      0.0432593000
_diffrn_orient_matrix_UB_33      0.0000792000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6205
_reflns_number_total             7075
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick ,2014)'
_refine_diff_density_max         0.572
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     350
_refine_ls_number_reflns         7075
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0690
_refine_ls_restrained_S_all      1.060
_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)+(0.0936P)²+14.3766P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1888
_refine_ls_wR_factor_ref         0.1948
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{O1A, C5B}
{O1B, C5A}
3. Uiso/Uaniso restraints and constraints
Uanis(O1A) = Uanis(C5B)
Uanis(O1B) = Uanis(C5A)
4. Others
 Sof(O1B)=Sof(C5B)=Sof(O2B)=1-FVAR(1)
 Sof(C5A)=Sof(O1A)=Sof(O2A)=FVAR(1)
 Fixed Sof: H11A(0.5) H11B(0.5) H11C(0.5)
5.a Ternary CH refined with riding coordinates:
 C9(H9)
5.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B)
5.c Me refined with riding coordinates:
 C11(H11A,H11B,H11C)
5.d Aromatic/amide H refined with riding coordinates:
 N1(H1), N3(H3), C1(H1A)
;
_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
F003 F 0.61268(6) 0.29234(10) 0.84332(10) 0.0387(3) Uani 1 1 d . . . . .
F004 F 0.55546(6) 0.26708(10) 0.48909(11) 0.0405(4) Uani 1 1 d . . . . .
F005 F 0.21566(6) 0.09583(10) 0.81285(12) 0.0400(3) Uani 1 1 d . . . . .
F006 F 0.30235(7) 0.28762(10) 0.60333(11) 0.0445(4) Uani 1 1 d . . . . .
F007 F 0.23215(7) 0.16657(11) 0.62210(12) 0.0498(4) Uani 1 1 d . . . . .
F008 F 0.68737(7) 0.09601(11) 0.62124(15) 0.0517(4) Uani 1 1 d . . . . .
F009 F 0.68037(6) 0.16871(11) 0.81430(14) 0.0496(4) Uani 1 1 d . . . . .
F00A F 0.62468(8) 0.14630(11) 0.45847(13) 0.0555(5) Uani 1 1 d . . . . .
F00B F 0.33756(8) 0.27187(13) 0.96987(12) 0.0636(6) Uani 1 1 d . . . . .
N1 N 0.37280(9) 0.500000 0.77457(18) 0.0200(4) Uani 1 2 d S T P . .
H1 H 0.406534 0.499998 0.764744 0.024 Uiso 1 2 calc RS T P . .
N3 N 0.53301(8) 0.500000 0.68406(17) 0.0182(4) Uani 1 2 d S T P . .
H3 H 0.499924 0.500002 0.700490 0.022 Uiso 1 2 calc RS T P . .
N2 N 0.45320(6) 0.37966(10) 0.73299(12) 0.0177(3) Uani 1 1 d . . . . .
F00F F 0.26771(8) 0.14955(14) 0.98738(13) 0.0651(6) Uani 1 1 d . . . . .
C5A C 0.48106(8) 0.24736(11) 0.72922(14) 0.0307(4) Uani 0.492(5) 1 d . . . A 1
O1A O 0.42680(8) 0.24630(11) 0.75422(14) 0.0291(4) Uani 0.492(5) 1 d . . . A 1
N4 N 0.65181(10) 0.500000 0.4688(2) 0.0281(5) Uani 1 2 d S T P . .
C7 C 0.54414(7) 0.35146(12) 0.68500(14) 0.0189(3) Uani 1 1 d . . . . .
C6 C 0.49303(7) 0.33035(11) 0.71612(14) 0.0188(3) Uani 1 1 d . . . . .
C8 C 0.56136(7) 0.42976(12) 0.66998(14) 0.0179(3) Uani 1 1 d . . . . .
C18 C 0.58182(7) 0.28365(12) 0.66724(15) 0.0202(4) Uani 1 1 d . . . . .
C4 C 0.41193(7) 0.32910(12) 0.75554(14) 0.0196(3) Uani 1 1 d . . . . .
C2 C 0.34258(7) 0.43172(12) 0.78337(15) 0.0210(4) Uani 1 1 d . . . . .
C3 C 0.36127(7) 0.35027(12) 0.77542(15) 0.0202(4) Uani 1 1 d . . . . .
C12 C 0.32241(7) 0.28321(12) 0.78667(15) 0.0209(4) Uani 1 1 d . . . . .
C9 C 0.61476(7) 0.45274(11) 0.63239(15) 0.0193(3) Uani 1 1 d . . . . .
H9 H 0.642408 0.430395 0.680404 0.023 Uiso 1 1 calc R . . . .
C1 C 0.29109(7) 0.45767(13) 0.80169(17) 0.0255(4) Uani 1 1 d . . . . .
H1A H 0.261876 0.423358 0.812084 0.031 Uiso 1 1 calc R . . . .
C15 C 0.25009(8) 0.15637(14) 0.80484(18) 0.0279(4) Uani 1 1 d . . . . .
C23 C 0.61472(8) 0.25658(13) 0.74821(16) 0.0255(4) Uani 1 1 d . . . . .
C16 C 0.25894(9) 0.19208(14) 0.70759(17) 0.0283(4) Uani 1 1 d . . . . .
C19 C 0.58600(9) 0.24407(13) 0.57064(17) 0.0271(4) Uani 1 1 d . . . . .
C17 C 0.29476(8) 0.25452(13) 0.69953(16) 0.0256(4) Uani 1 1 d . . . . .
C22 C 0.64967(9) 0.19361(15) 0.7337(2) 0.0323(5) Uani 1 1 d . . . . .
C20 C 0.62124(10) 0.18174(15) 0.55371(19) 0.0348(5) Uani 1 1 d . . . . .
C11 C 0.70765(12) 0.500000 0.4945(3) 0.0319(7) Uani 1 2 d S T P . .
H11A H 0.724003 0.547957 0.462578 0.048 Uiso 0.5 1 calc R . . B -1
H11B H 0.712524 0.501768 0.571657 0.048 Uiso 0.5 1 calc R . . B -1
H11C H 0.723595 0.450276 0.466456 0.048 Uiso 0.5 1 calc R . . B -1
C10 C 0.62493(8) 0.43007(14) 0.51405(16) 0.0278(4) Uani 1 1 d . . . . .
H10A H 0.646650 0.380363 0.509477 0.033 Uiso 1 1 calc R . . . .
H10B H 0.591809 0.420037 0.475866 0.033 Uiso 1 1 calc R . . . .
C13 C 0.31224(9) 0.24667(16) 0.88327(17) 0.0329(5) Uani 1 1 d . . . . .
C21 C 0.65323(9) 0.15637(15) 0.6357(2) 0.0346(5) Uani 1 1 d . . . . .
C14 C 0.27668(10) 0.18347(16) 0.89281(18) 0.0356(5) Uani 1 1 d . . . . .
O2A O 0.49644(13) 0.17710(19) 0.7281(3) 0.0319(9) Uani 0.492(5) 1 d . . . A 1
O1B O 0.48106(8) 0.24736(11) 0.72922(14) 0.0307(4) Uani 0.508(5) 1 d . . . A 2
C5B C 0.42680(8) 0.24630(11) 0.75422(14) 0.0291(4) Uani 0.508(5) 1 d . . . A 2
O2B O 0.41411(13) 0.17715(19) 0.7717(3) 0.0327(9) Uani 0.508(5) 1 d . . . A 2


_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
F003 C23 1.336(2) . ?
F004 C19 1.343(2) . ?
F005 C15 1.335(2) . ?
F006 C17 1.345(2) . ?
F007 C16 1.341(2) . ?
F008 C21 1.337(3) . ?
F009 C22 1.345(3) . ?
F00A C20 1.338(3) . ?
F00B C13 1.332(2) . ?
N1 C2 1.368(2) 6_565 ?
N1 C2 1.368(2) . ?
N3 C8 1.375(2) . ?
N3 C8 1.375(2) 6_565 ?
N2 C6 1.325(2) . ?
N2 C4 1.380(2) . ?
F00F C14 1.338(3) . ?
C5A O1A 1.438(3) . ?
C5A C6 1.404(3) . ?
C5A O2A 1.217(4) . ?
O1A C4 1.409(3) . ?
N4 C11 1.473(4) . ?
N4 C10 1.458(3) 6_565 ?
N4 C10 1.458(3) . ?
C7 C6 1.422(3) . ?
C7 C8 1.371(3) . ?
C7 C18 1.494(3) . ?
C6 O1B 1.404(3) . ?
C8 C9 1.509(2) . ?
C18 C23 1.394(3) . ?
C18 C19 1.385(3) . ?
C4 C3 1.377(3) . ?
C4 C5B 1.409(3) . ?
C2 C3 1.422(3) . ?
C2 C1 1.416(3) . ?
C3 C12 1.494(3) . ?
C12 C17 1.386(3) . ?
C12 C13 1.385(3) . ?
C9 C9 1.548(4) 6_565 ?
C9 C10 1.563(3) . ?
C1 C1 1.386(4) 6_565 ?
C15 C16 1.380(3) . ?
C15 C14 1.372(3) . ?
C23 C22 1.383(3) . ?
C16 C17 1.382(3) . ?
C19 C20 1.385(3) . ?
C22 C21 1.383(4) . ?
C20 C21 1.380(4) . ?
C13 C14 1.389(3) . ?
O1B C5B 1.438(3) . ?
C5B O2B 1.200(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 N1 C2 109.6(2) 6_565 . ?
C8 N3 C8 113.5(2) 6_565 . ?
C6 N2 C4 105.54(16) . . ?
C6 C5A O1A 104.67(16) . . ?
O2A C5A O1A 108.0(2) . . ?
O2A C5A C6 147.3(2) . . ?
C4 O1A C5A 104.86(15) . . ?
C10 N4 C11 112.45(17) . . ?
C10 N4 C11 112.44(17) 6_565 . ?
C10 N4 C10 103.5(2) . 6_565 ?
C6 C7 C18 117.83(17) . . ?
C8 C7 C6 124.62(17) . . ?
C8 C7 C18 117.55(16) . . ?
N2 C6 C5A 113.53(17) . . ?
N2 C6 C7 128.19(17) . . ?
N2 C6 O1B 113.53(17) . . ?
C5A C6 C7 118.26(17) . . ?
O1B C6 C7 118.26(17) . . ?
N3 C8 C9 108.68(16) . . ?
C7 C8 N3 126.23(17) . . ?
C7 C8 C9 125.08(17) . . ?
C23 C18 C7 121.24(17) . . ?
C19 C18 C7 122.44(17) . . ?
C19 C18 C23 116.32(18) . . ?
N2 C4 O1A 111.37(17) . . ?
N2 C4 C5B 111.37(17) . . ?
C3 C4 N2 128.42(18) . . ?
C3 C4 O1A 120.20(18) . . ?
C3 C4 C5B 120.20(18) . . ?
N1 C2 C3 124.55(17) . . ?
N1 C2 C1 107.70(18) . . ?
C1 C2 C3 127.75(18) . . ?
C4 C3 C2 124.87(17) . . ?
C4 C3 C12 118.08(17) . . ?
C2 C3 C12 117.03(16) . . ?
C17 C12 C3 120.91(17) . . ?
C13 C12 C3 122.30(17) . . ?
C13 C12 C17 116.79(18) . . ?
C8 C9 C9 104.44(10) . 6_565 ?
C8 C9 C10 113.80(15) . . ?
C9 C9 C10 103.74(11) 6_565 . ?
C1 C1 C2 107.47(12) 6_565 . ?
F005 C15 C16 119.87(19) . . ?
F005 C15 C14 120.4(2) . . ?
C14 C15 C16 119.7(2) . . ?
F003 C23 C18 119.28(18) . . ?
F003 C23 C22 118.51(18) . . ?
C22 C23 C18 122.2(2) . . ?
F007 C16 C15 119.61(19) . . ?
F007 C16 C17 120.68(19) . . ?
C15 C16 C17 119.71(18) . . ?
F004 C19 C18 119.47(18) . . ?
F004 C19 C20 118.00(19) . . ?
C20 C19 C18 122.5(2) . . ?
F006 C17 C12 120.03(18) . . ?
F006 C17 C16 117.90(18) . . ?
C16 C17 C12 122.08(19) . . ?
F009 C22 C23 120.3(2) . . ?
F009 C22 C21 119.9(2) . . ?
C21 C22 C23 119.8(2) . . ?
F00A C20 C19 120.5(2) . . ?
F00A C20 C21 119.8(2) . . ?
C21 C20 C19 119.6(2) . . ?
N4 C10 C9 105.79(18) . . ?
F00B C13 C12 119.46(19) . . ?
F00B C13 C14 118.6(2) . . ?
C12 C13 C14 121.96(19) . . ?
F008 C21 C22 119.8(2) . . ?
F008 C21 C20 120.7(2) . . ?
C20 C21 C22 119.5(2) . . ?
F00F C14 C15 119.8(2) . . ?
F00F C14 C13 120.5(2) . . ?
C15 C14 C13 119.7(2) . . ?
C6 O1B C5B 104.67(16) . . ?
C4 C5B O1B 104.86(15) . . ?
O2B C5B C4 146.2(2) . . ?
O2B C5B O1B 108.6(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.154
_oxdiff_exptl_absorpt_empirical_full_min 0.878
