# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_cu_w021016_2_1_0m
_database_code_depnum_ccdc_archive 'CCDC 2152664'
loop_
_audit_author_name
_audit_author_address
'Nils Trapp'
;ETH Zurich
Switzerland
;
_audit_update_record             
;
2022-02-16 deposited with the CCDC.	2022-06-29 downloaded from the CCDC.
;
_audit_creation_date             2016-10-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        'H-DPro-MePro-Glu-NH2 TFA'
_chemical_formula_moiety         'C16 H27 N4 O5, C2 F3 O2'
_chemical_formula_sum            'C18 H27 F3 N4 O7'
_chemical_formula_weight         468.43
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   18.0201(3)
_cell_length_b                   14.3179(2)
_cell_length_c                   18.0259(3)
_cell_angle_alpha                90
_cell_angle_beta                 111.0260(10)
_cell_angle_gamma                90
_cell_volume                     4341.20(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9754
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      66.60
_cell_measurement_theta_min      2.63
_shelx_estimated_absorpt_T_max   0.917
_shelx_estimated_absorpt_T_min   0.880
_exptl_absorpt_coefficient_mu    1.096
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0594 before and 0.0516 after correction.
The Ratio of minimum to maximum transmission is 0.9129.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            57508
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        66.702
_diffrn_reflns_theta_max         66.702
_diffrn_reflns_theta_min         2.626
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 8.33
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'kappa-stage diffractometer'
_diffrn_measurement_device_type  'Bruker Apex2 Duo (Cu)'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'double mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_special_details          
;
Twinning detected and refined with twin law
0 0 1 0 -1 0 1 0 0 and BASF 0.3153(9).
;
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.913
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                14729
_reflns_number_total             14865
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.218
_refine_diff_density_rms         0.037
_refine_ls_abs_structure_details 
;
 Flack x determined using 6650 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.08(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1253
_refine_ls_number_reflns         14865
_refine_ls_number_restraints     193
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0273
_refine_ls_restrained_S_all      1.044
_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)+(0.0419P)²+0.7071P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0699
_refine_ls_wR_factor_ref         0.0703
_refine_special_details          'Disorder in one CF3 group and one -CH2-.'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.6847(9) 0.3153(9)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups,
  All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
3. Restrained distances
 H1DA-H1DB
 1.524 with sigma of 0.01
 H1CB-H1CA
 1.524 with sigma of 0.01
 H1BA-H1BB
 1.524 with sigma of 0.01
 H1AA-H1AB
 1.524 with sigma of 0.01
 N1D-H1DA = N1D-H1DB = N1C-H1CA = N1C-H1CB = N1A-H1AA = N1A-H1AB = N1B-H1BA =
 N1B-H1BB
 0.91 with sigma of 0.01
 H4AA-H4AB
 1.479 with sigma of 0.01
 H4CA-H4CB
 1.479 with sigma of 0.01
 H4DA-H4DB
 1.479 with sigma of 0.01
 H4BB-H4BA
 1.479 with sigma of 0.01
 N4C-H4CA = N4C-H4CB = N4B-H4BB = N4B-H4BA = N4A-H4AA = N4A-H4AB = N4D-H4DA =
 N4D-H4DB
 0.91 with sigma of 0.01
 N2C-H2C = N2D-H2D = N2B-H2BA = N2A-H2AA
 0.91 with sigma of 0.01
 F3E-C17B \\sim F3B-C17B \\sim F1E-C17B \\sim F1B-C17B \\sim F2E-C17B \\sim
F2B-C17B
 with sigma of 0.02
 F1E-F2E \\sim F2E-F3E \\sim F3E-F1E \\sim F1B-F2B \\sim F2B-F3B \\sim F3B-F1B
 with sigma of 0.02
 C11D-C10D \\sim C11D-C10E \\sim C9D-C10E \\sim C9D-C10D
 with sigma of 0.02
4. Rigid bond restraints
 N3D, C7D, C9D, C11D, C10D, C10E
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
Uanis(F1E) \\sim Ueq, Uanis(F3E) \\sim Ueq, Uanis(F3B) \\sim Ueq, Uanis(F2E)
\\sim Ueq, Uanis(F1B) \\sim Ueq, Uanis(F2B) \\sim Ueq: with sigma of 0.02 and
sigma for terminal atoms of 0.04
6. Rigid body (RIGU) restrains
 C17B, F1E, F2E, F3E, F1B, F2B, F3B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N3D, C7D, C9D, C11D, C10D, C10E
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Others
 Sof(H9DC)=Sof(H9DD)=Sof(H11C)=Sof(H11D)=Sof(C10E)=Sof(H10C)=Sof(H10D)=
 Sof(F1E)=Sof(F2E)=Sof(F3E)=1-FVAR(1)
 Sof(H9DA)=Sof(H9DB)=Sof(H11A)=Sof(H11B)=Sof(C10D)=Sof(H10A)=Sof(H10B)=
 Sof(F1B)=Sof(F2B)=Sof(F3B)=FVAR(1)
8.a Ternary CH refined with riding coordinates:
 C4D(H4D), C13D(H13D), C4A(H4A), C13A(H13A), C4B(H4B), C13B(H13B), C4C(H4C),
 C13C(H13C)
8.b Secondary CH2 refined with riding coordinates:
 C2D(H2DA,H2DB), C3D(H3DA,H3DB), C9D(H9DA,H9DB), C9D(H9DC,H9DD), C11D(H11A,
 H11B), C11D(H11C,H11D), C14D(H14A,H14B), C15D(H15A,H15B), C16D(H16A,H16B),
 C10D(H10A,H10B), C10E(H10C,H10D), N4A(H4AA,H4AB), C2A(H2AB,H2AC), C3A(H3AA,
 H3AB), C9A(H9AA,H9AB), C10A(H10E,H10F), C11A(H11E,H11F), C14A(H14C,H14D),
 C15A(H15C,H15D), C16A(H16C,H16D), C2B(H2BB,H2BC), C3B(H3BA,H3BB), C9B(H9BA,
 H9BB), C10B(H10G,H10H), C11B(H11G,H11H), C14B(H14E,H14F), C15B(H15E,H15F),
 C16B(H16E,H16F), C2C(H2CA,H2CB), C3C(H3CA,H3CB), C9C(H9CA,H9CB), C10C(H10I,
 H10J), C11C(H11I,H11J), C14C(H14G,H14H), C15C(H15G,H15H), C16C(H16G,H16H)
8.c Idealised Me refined as rotating group:
 C8D(H8DA,H8DB,H8DC), C8A(H8AA,H8AB,H8AC), C8B(H8BA,H8BB,H8BC), C8C(H8CA,H8CB,
 H8CC)
8.d Idealised tetrahedral OH refined as rotating group:
 O1D(H1D), O2A(H2A), O2B(H2B), O1C(H1C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
O1D O 0.73375(14) 0.03900(17) 1.17436(14) 0.0203(5) Uani 1 1 d . . . . .
H1D H 0.7666 0.0038 1.2073 0.030 Uiso 1 1 calc GR . . . .
O2D O 0.79839(16) 0.14936(19) 1.25960(17) 0.0337(6) Uani 1 1 d . . . . .
O3D O 0.68526(14) 0.45252(17) 1.26013(13) 0.0197(5) Uani 1 1 d . . . . .
O4D O 0.47357(15) 0.28601(18) 1.05354(14) 0.0234(5) Uani 1 1 d . . . . .
O5D O 0.51758(15) 0.53377(18) 0.96290(14) 0.0181(5) Uani 1 1 d . . . . .
N1D N 0.6116(2) 0.5238(2) 1.14547(19) 0.0226(7) Uani 1 1 d D . . . .
H1DA H 0.620(2) 0.5808(15) 1.167(2) 0.027 Uiso 1 1 d DR . . . .
H1DB H 0.5726(17) 0.516(3) 1.0986(13) 0.027 Uiso 1 1 d DR . . . .
N2D N 0.58821(16) 0.35959(19) 1.06354(16) 0.0141(5) Uani 1 1 d D . . . .
H2D H 0.6182(19) 0.382(3) 1.037(2) 0.017 Uiso 1 1 d DR . . . .
N3D N 0.53468(17) 0.3993(2) 0.90343(16) 0.0156(6) Uani 1 1 d . U . . .
N4D N 0.60758(17) 0.6385(2) 0.90451(17) 0.0159(6) Uani 1 1 d D . . . .
H4DA H 0.6570(10) 0.635(3) 0.9413(16) 0.019 Uiso 1 1 d DR . . . .
H4DB H 0.5734(15) 0.660(3) 0.9267(19) 0.019 Uiso 1 1 d DR . . . .
C1D C 0.74303(19) 0.1246(2) 1.20174(19) 0.0160(7) Uani 1 1 d . . . . .
C2D C 0.6764(2) 0.1885(2) 1.1551(2) 0.0205(7) Uani 1 1 d . . . . .
H2DA H 0.6275 0.1711 1.1649 0.025 Uiso 1 1 calc R . . . .
H2DB H 0.6659 0.1806 1.0977 0.025 Uiso 1 1 calc R . . . .
C3D C 0.69606(19) 0.2905(2) 1.17777(19) 0.0172(6) Uani 1 1 d . . . . .
H3DA H 0.7346 0.3130 1.1541 0.021 Uiso 1 1 calc R . . . .
H3DB H 0.7215 0.2954 1.2363 0.021 Uiso 1 1 calc R . . . .
C4D C 0.62236(19) 0.3528(2) 1.14965(18) 0.0150(6) Uani 1 1 d . . . . .
H4D H 0.5815 0.3238 1.1681 0.018 Uiso 1 1 calc R . . . .
C5D C 0.6424(2) 0.4489(2) 1.18843(19) 0.0162(7) Uani 1 1 d . . . . .
C6D C 0.51470(19) 0.3275(2) 1.02232(19) 0.0146(6) Uani 1 1 d . . . . .
C7D C 0.48390(19) 0.3390(2) 0.93205(19) 0.0166(7) Uani 1 1 d . U . . .
C8D C 0.3984(2) 0.3739(3) 0.9026(2) 0.0284(8) Uani 1 1 d . . . . .
H8DA H 0.3961 0.4340 0.9278 0.043 Uiso 1 1 calc GR . . . .
H8DB H 0.3648 0.3284 0.9163 0.043 Uiso 1 1 calc GR . . . .
H8DC H 0.3794 0.3819 0.8448 0.043 Uiso 1 1 calc GR . . . .
C9D C 0.4904(2) 0.2433(2) 0.8955(2) 0.0252(8) Uani 1 1 d D U . . .
H9DA H 0.4476 0.2355 0.8429 0.030 Uiso 0.538(8) 1 calc R . P A 1
H9DB H 0.4871 0.1917 0.9307 0.030 Uiso 0.538(8) 1 calc R . P A 1
H9DC H 0.5371 0.2081 0.9304 0.030 Uiso 0.462(8) 1 calc R . P A 2
H9DD H 0.4419 0.2055 0.8864 0.030 Uiso 0.462(8) 1 calc R . P A 2
C11D C 0.5705(3) 0.3469(3) 0.8542(3) 0.0434(12) Uani 1 1 d D U . . .
H11A H 0.6239 0.3714 0.8609 0.052 Uiso 0.538(8) 1 calc R . P A 1
H11B H 0.5365 0.3495 0.7973 0.052 Uiso 0.538(8) 1 calc R . P A 1
H11C H 0.6220 0.3182 0.8865 0.052 Uiso 0.462(8) 1 calc R . P A 2
H11D H 0.5774 0.3860 0.8119 0.052 Uiso 0.462(8) 1 calc R . P A 2
C12D C 0.54231(19) 0.4918(2) 0.91625(19) 0.0146(7) Uani 1 1 d . . . . .
C13D C 0.58218(19) 0.5453(2) 0.86795(19) 0.0150(7) Uani 1 1 d . . . . .
H13D H 0.6295 0.5098 0.8669 0.018 Uiso 1 1 calc R . . . .
C14D C 0.5254(2) 0.5655(3) 0.7819(2) 0.0210(7) Uani 1 1 d . . . . .
H14A H 0.5448 0.5350 0.7430 0.025 Uiso 1 1 calc R . . . .
H14B H 0.4712 0.5424 0.7734 0.025 Uiso 1 1 calc R . . . .
C15D C 0.5254(2) 0.6722(3) 0.7731(2) 0.0238(8) Uani 1 1 d . . . . .
H15A H 0.5247 0.6902 0.7198 0.029 Uiso 1 1 calc R . . . .
H15B H 0.4789 0.7003 0.7815 0.029 Uiso 1 1 calc R . . . .
C16D C 0.6023(2) 0.7025(3) 0.8375(2) 0.0201(7) Uani 1 1 d . . . . .
H16A H 0.6482 0.6941 0.8203 0.024 Uiso 1 1 calc R . . . .
H16B H 0.5996 0.7686 0.8524 0.024 Uiso 1 1 calc R . . . .
C10D C 0.5757(4) 0.2458(4) 0.8872(4) 0.0242(16) Uani 0.538(8) 1 d D U P A 1
H10A H 0.6196 0.2384 0.9390 0.029 Uiso 0.538(8) 1 calc R . P A 1
H10B H 0.5807 0.1986 0.8491 0.029 Uiso 0.538(8) 1 calc R . P A 1
C10E C 0.4994(6) 0.2681(6) 0.8183(5) 0.031(2) Uani 0.462(8) 1 d D U P A 2
H10C H 0.4502 0.2953 0.7796 0.037 Uiso 0.462(8) 1 calc R . P A 2
H10D H 0.5167 0.2142 0.7942 0.037 Uiso 0.462(8) 1 calc R . P A 2
O1A O 0.32159(17) 0.18454(19) 0.75286(17) 0.0346(7) Uani 1 1 d . . . . .
O2A O 0.23058(14) 0.09306(18) 0.66692(14) 0.0213(5) Uani 1 1 d . . . . .
H2A H 0.2601 0.0505 0.6939 0.032 Uiso 1 1 calc GR . . . .
O3A O 0.16158(14) 0.42115(17) 0.74125(13) 0.0183(5) Uani 1 1 d . . . . .
O4A O -0.06136(13) 0.28698(17) 0.50991(14) 0.0200(5) Uani 1 1 d . . . . .
O5A O 0.01084(14) 0.53338(17) 0.44956(14) 0.0166(5) Uani 1 1 d . . . . .
N1A N 0.10104(19) 0.5098(2) 0.63265(18) 0.0206(6) Uani 1 1 d D . . . .
H1AA H 0.118(2) 0.5643(16) 0.6572(19) 0.025 Uiso 1 1 d DR . . . .
H1AB H 0.0682(19) 0.511(3) 0.5814(10) 0.025 Uiso 1 1 d DR . . . .
N2A N 0.06013(16) 0.3524(2) 0.53951(16) 0.0145(5) Uani 1 1 d D . . . .
H2AA H 0.0946(18) 0.379(3) 0.520(2) 0.017 Uiso 1 1 d DR . . . .
N3A N 0.02679(16) 0.4050(2) 0.38198(16) 0.0138(5) Uani 1 1 d . . . . .
N4A N 0.11283(17) 0.6403(2) 0.41082(17) 0.0155(6) Uani 1 1 d D . . . .
H4AA H 0.1625 0.6335 0.4478 0.019 Uiso 1 1 calc DR . . . .
H4AB H 0.0790 0.6562 0.4360 0.019 Uiso 1 1 calc DR . . . .
C1A C 0.2605(2) 0.1750(2) 0.6957(2) 0.0181(7) Uani 1 1 d . . . . .
C2A C 0.2116(2) 0.2561(2) 0.6514(2) 0.0190(7) Uani 1 1 d . . . . .
H2AB H 0.2063 0.2532 0.5948 0.023 Uiso 1 1 calc R . . . .
H2AC H 0.2385 0.3154 0.6740 0.023 Uiso 1 1 calc R . . . .
C3A C 0.12907(19) 0.2533(2) 0.65756(18) 0.0157(6) Uani 1 1 d . . . . .
H3AA H 0.1000 0.1980 0.6283 0.019 Uiso 1 1 calc R . . . .
H3AB H 0.1353 0.2459 0.7141 0.019 Uiso 1 1 calc R . . . .
C4A C 0.07977(19) 0.3406(2) 0.62453(18) 0.0153(6) Uani 1 1 d . . . . .
H4A H 0.0282 0.3322 0.6329 0.018 Uiso 1 1 calc R . . . .
C5A C 0.11833(19) 0.4287(2) 0.67009(19) 0.0154(7) Uani 1 1 d . . . . .
C6A C -0.01188(19) 0.3268(2) 0.48873(19) 0.0141(6) Uani 1 1 d . . . . .
C7A C -0.03150(18) 0.3448(2) 0.40008(18) 0.0149(6) Uani 1 1 d . . . . .
C8A C -0.11551(18) 0.3853(3) 0.3626(2) 0.0212(7) Uani 1 1 d . . . . .
H8AA H -0.1177 0.4464 0.3863 0.032 Uiso 1 1 calc GR . . . .
H8AB H -0.1537 0.3429 0.3725 0.032 Uiso 1 1 calc GR . . . .
H8AC H -0.1288 0.3924 0.3052 0.032 Uiso 1 1 calc GR . . . .
C9A C -0.0236(2) 0.2514(2) 0.36150(19) 0.0200(7) Uani 1 1 d . . . . .
H9AA H 0.0170 0.2112 0.3998 0.024 Uiso 1 1 calc R . . . .
H9AB H -0.0749 0.2176 0.3423 0.024 Uiso 1 1 calc R . . . .
C10A C 0.0018(2) 0.2786(3) 0.2922(2) 0.0263(8) Uani 1 1 d . . . . .
H10E H -0.0440 0.3006 0.2460 0.032 Uiso 1 1 calc R . . . .
H10F H 0.0277 0.2258 0.2755 0.032 Uiso 1 1 calc R . . . .
C11A C 0.0608(2) 0.3579(3) 0.3283(2) 0.0205(7) Uani 1 1 d . . . . .
H11E H 0.1146 0.3331 0.3583 0.025 Uiso 1 1 calc R . . . .
H11F H 0.0640 0.4011 0.2866 0.025 Uiso 1 1 calc R . . . .
C12A C 0.03858(18) 0.4953(2) 0.40358(18) 0.0130(6) Uani 1 1 d . . . . .
C13A C 0.08637(19) 0.5519(2) 0.36525(19) 0.0142(6) Uani 1 1 d . . . . .
H13A H 0.1338 0.5152 0.3658 0.017 Uiso 1 1 calc R . . . .
C14A C 0.0372(2) 0.5821(3) 0.2793(2) 0.0211(7) Uani 1 1 d . . . . .
H14C H 0.0611 0.5572 0.2417 0.025 Uiso 1 1 calc R . . . .
H14D H -0.0181 0.5589 0.2634 0.025 Uiso 1 1 calc R . . . .
C15A C 0.0387(2) 0.6884(3) 0.2798(2) 0.0264(8) Uani 1 1 d . . . . .
H15C H -0.0099 0.7141 0.2857 0.032 Uiso 1 1 calc R . . . .
H15D H 0.0430 0.7129 0.2301 0.032 Uiso 1 1 calc R . . . .
C16A C 0.1126(2) 0.7136(3) 0.3516(2) 0.0197(7) Uani 1 1 d . . . . .
H16C H 0.1613 0.7104 0.3384 0.024 Uiso 1 1 calc R . . . .
H16D H 0.1079 0.7769 0.3715 0.024 Uiso 1 1 calc R . . . .
O1B O 0.75429(16) 0.31470(19) 0.81955(17) 0.0297(6) Uani 1 1 d . . . . .
O2B O 0.66555(14) 0.40708(18) 0.73277(14) 0.0210(5) Uani 1 1 d . . . . .
H2B H 0.6914 0.4489 0.7641 0.032 Uiso 1 1 calc GR . . . .
O3B O 0.74555(14) 0.08158(17) 0.66505(14) 0.0193(5) Uani 1 1 d . . . . .
O4B O 0.51895(14) 0.20455(17) 0.43414(14) 0.0202(5) Uani 1 1 d . . . . .
O5B O 0.45154(14) -0.04036(18) 0.51056(15) 0.0190(5) Uani 1 1 d . . . . .
N1B N 0.64027(18) -0.0102(2) 0.5995(2) 0.0221(7) Uani 1 1 d D . . . .
H1BA H 0.6643(19) -0.0618(19) 0.627(2) 0.027 Uiso 1 1 d DR . . . .
H1BB H 0.5864(8) -0.015(3) 0.576(2) 0.027 Uiso 1 1 d DR . . . .
N2B N 0.54332(16) 0.1435(2) 0.55640(16) 0.0148(5) Uani 1 1 d D . . . .
H2BA H 0.524(2) 0.114(2) 0.5899(19) 0.018 Uiso 1 1 d DR . . . .
N3B N 0.38467(16) 0.0916(2) 0.51813(16) 0.0146(6) Uani 1 1 d . . . . .
N4B N 0.40597(17) -0.1393(2) 0.61231(17) 0.0160(6) Uani 1 1 d D . . . .
H4BA H 0.4429(16) -0.124(3) 0.6608(11) 0.019 Uiso 1 1 d DR . . . .
H4BB H 0.4314(18) -0.158(3) 0.5798(15) 0.019 Uiso 1 1 d DR . . . .
C1B C 0.69548(19) 0.3248(2) 0.7602(2) 0.0179(7) Uani 1 1 d . . . . .
C2B C 0.6500(2) 0.2445(2) 0.7105(2) 0.0198(7) Uani 1 1 d . . . . .
H2BB H 0.5932 0.2489 0.7045 0.024 Uiso 1 1 calc R . . . .
H2BC H 0.6712 0.1847 0.7373 0.024 Uiso 1 1 calc R . . . .
C3B C 0.65755(18) 0.2470(2) 0.62866(19) 0.0151(6) Uani 1 1 d . . . . .
H3BA H 0.6266 0.3007 0.5985 0.018 Uiso 1 1 calc R . . . .
H3BB H 0.7140 0.2575 0.6358 0.018 Uiso 1 1 calc R . . . .
C4B C 0.62893(18) 0.1584(2) 0.57966(19) 0.0138(6) Uani 1 1 d . . . . .
H4B H 0.6393 0.1677 0.5293 0.017 Uiso 1 1 calc R . . . .
C5B C 0.67519(19) 0.0722(2) 0.61891(19) 0.0150(7) Uani 1 1 d . . . . .
C6B C 0.49466(19) 0.1653(2) 0.48234(18) 0.0144(7) Uani 1 1 d . . . . .
C7B C 0.40624(19) 0.1469(2) 0.45835(18) 0.0154(7) Uani 1 1 d . . . . .
C8B C 0.3735(2) 0.1005(3) 0.37648(19) 0.0212(7) Uani 1 1 d . . . . .
H8BA H 0.3986 0.0393 0.3789 0.032 Uiso 1 1 calc GR . . . .
H8BB H 0.3850 0.1399 0.3375 0.032 Uiso 1 1 calc GR . . . .
H8BC H 0.3158 0.0926 0.3606 0.032 Uiso 1 1 calc GR . . . .
C9B C 0.36642(19) 0.2417(2) 0.4591(2) 0.0207(7) Uani 1 1 d . . . . .
H9BA H 0.4032 0.2842 0.4987 0.025 Uiso 1 1 calc R . . . .
H9BB H 0.3497 0.2716 0.4061 0.025 Uiso 1 1 calc R . . . .
C10B C 0.2950(2) 0.2187(3) 0.4813(2) 0.0275(8) Uani 1 1 d . . . . .
H10G H 0.2507 0.1934 0.4353 0.033 Uiso 1 1 calc R . . . .
H10H H 0.2762 0.2743 0.5022 0.033 Uiso 1 1 calc R . . . .
C11B C 0.3287(2) 0.1444(3) 0.5460(2) 0.0223(7) Uani 1 1 d . . . . .
H11G H 0.3569 0.1736 0.5984 0.027 Uiso 1 1 calc R . . . .
H11H H 0.2861 0.1033 0.5500 0.027 Uiso 1 1 calc R . . . .
C12B C 0.40476(19) 0.0014(2) 0.53438(19) 0.0145(7) Uani 1 1 d . . . . .
C13B C 0.36429(19) -0.0489(3) 0.5837(2) 0.0158(7) Uani 1 1 d . . . . .
H13B H 0.3665 -0.0093 0.6302 0.019 Uiso 1 1 calc R . . . .
C14B C 0.2763(2) -0.0769(3) 0.5355(2) 0.0217(7) Uani 1 1 d . . . . .
H14E H 0.2399 -0.0486 0.5593 0.026 Uiso 1 1 calc R . . . .
H14F H 0.2604 -0.0558 0.4797 0.026 Uiso 1 1 calc R . . . .
C15B C 0.2738(2) -0.1829(3) 0.5396(2) 0.0190(7) Uani 1 1 d . . . . .
H15E H 0.2233 -0.2042 0.5440 0.023 Uiso 1 1 calc R . . . .
H15F H 0.2792 -0.2114 0.4918 0.023 Uiso 1 1 calc R . . . .
C16B C 0.3441(2) -0.2084(2) 0.6137(2) 0.0183(7) Uani 1 1 d . . . . .
H16E H 0.3309 -0.2012 0.6622 0.022 Uiso 1 1 calc R . . . .
H16F H 0.3618 -0.2733 0.6109 0.022 Uiso 1 1 calc R . . . .
O1C O 0.82386(14) 0.96635(17) 0.77549(14) 0.0224(5) Uani 1 1 d . . . . .
H1C H 0.7989 0.9996 0.7360 0.034 Uiso 1 1 calc GR . . . .
O2C O 0.75029(16) 0.85328(19) 0.69892(15) 0.0304(6) Uani 1 1 d . . . . .
O3C O 0.74136(13) 0.54796(17) 0.81585(14) 0.0183(5) Uani 1 1 d . . . . .
O4C O 0.95208(14) 0.72022(17) 1.02233(14) 0.0207(5) Uani 1 1 d . . . . .
O5C O 1.03735(14) 0.47263(17) 0.97901(15) 0.0183(5) Uani 1 1 d . . . . .
N1C N 0.85715(18) 0.4764(2) 0.8848(2) 0.0230(7) Uani 1 1 d D . . . .
H1CA H 0.9093(9) 0.480(3) 0.911(2) 0.028 Uiso 1 1 d DR . . . .
H1CB H 0.8361(19) 0.4219(17) 0.863(2) 0.028 Uiso 1 1 d DR . . . .
N2C N 0.93861(15) 0.6424(2) 0.90894(16) 0.0147(6) Uani 1 1 d D . . . .
H2C H 0.963(2) 0.608(2) 0.882(2) 0.018 Uiso 1 1 d DR . . . .
N3C N 1.10125(16) 0.6031(2) 0.96142(17) 0.0150(6) Uani 1 1 d . . . . .
N4C N 1.09229(17) 0.3622(2) 0.89059(17) 0.0156(6) Uani 1 1 d D . . . .
H4CA H 1.0538(15) 0.371(3) 0.8426(10) 0.019 Uiso 1 1 d DR . . . .
H4CB H 1.0700(18) 0.342(3) 0.9256(15) 0.019 Uiso 1 1 d DR . . . .
C1C C 0.8015(2) 0.8788(2) 0.7604(2) 0.0166(7) Uani 1 1 d . . . . .
C2C C 0.8457(2) 0.8131(2) 0.8263(2) 0.0183(7) Uani 1 1 d . . . . .
H2CA H 0.8357 0.8307 0.8750 0.022 Uiso 1 1 calc R . . . .
H2CB H 0.9035 0.8192 0.8376 0.022 Uiso 1 1 calc R . . . .
C3C C 0.82125(19) 0.7125(2) 0.80585(19) 0.0169(7) Uani 1 1 d . . . . .
H3CA H 0.8416 0.6909 0.7646 0.020 Uiso 1 1 calc R . . . .
H3CB H 0.7625 0.7088 0.7834 0.020 Uiso 1 1 calc R . . . .
C4C C 0.85227(18) 0.6477(2) 0.87778(19) 0.0149(6) Uani 1 1 d . . . . .
H4C H 0.8355 0.6746 0.9205 0.018 Uiso 1 1 calc R . . . .
C5C C 0.8136(2) 0.5518(2) 0.85690(19) 0.0169(7) Uani 1 1 d . . . . .
C6C C 0.98188(19) 0.6776(2) 0.98076(19) 0.0154(7) Uani 1 1 d . . . . .
C7C C 1.07209(19) 0.6673(2) 1.00995(18) 0.0154(7) Uani 1 1 d . . . . .
C8C C 1.1039(2) 0.6379(3) 1.0971(2) 0.0236(8) Uani 1 1 d . . . . .
H8CA H 1.0838 0.5755 1.1023 0.035 Uiso 1 1 calc GR . . . .
H8CB H 1.0862 0.6826 1.1285 0.035 Uiso 1 1 calc GR . . . .
H8CC H 1.1621 0.6366 1.1167 0.035 Uiso 1 1 calc GR . . . .
C9C C 1.1063(2) 0.7619(2) 0.9967(2) 0.0227(7) Uani 1 1 d . . . . .
H9CA H 1.0695 0.7937 0.9489 0.027 Uiso 1 1 calc R . . . .
H9CB H 1.1165 0.8033 1.0433 0.027 Uiso 1 1 calc R . . . .
C10C C 1.1837(2) 0.7359(3) 0.9856(2) 0.0274(8) Uani 1 1 d . . . . .
H10I H 1.2260 0.7211 1.0371 0.033 Uiso 1 1 calc R . . . .
H10J H 1.2021 0.7867 0.9592 0.033 Uiso 1 1 calc R . . . .
C11C C 1.1593(2) 0.6494(3) 0.9326(2) 0.0207(7) Uani 1 1 d . . . . .
H11I H 1.1345 0.6670 0.8759 0.025 Uiso 1 1 calc R . . . .
H11J H 1.2056 0.6085 0.9394 0.025 Uiso 1 1 calc R . . . .
C12C C 1.08527(19) 0.5112(2) 0.95473(19) 0.0138(7) Uani 1 1 d . . . . .
C13C C 1.13251(19) 0.4542(2) 0.91569(19) 0.0136(6) Uani 1 1 d . . . . .
H13C H 1.1355 0.4884 0.8685 0.016 Uiso 1 1 calc R . . . .
C14C C 1.2172(2) 0.4296(3) 0.9734(2) 0.0213(7) Uani 1 1 d . . . . .
H14G H 1.2579 0.4566 0.9545 0.026 Uiso 1 1 calc R . . . .
H14H H 1.2261 0.4539 1.0273 0.026 Uiso 1 1 calc R . . . .
C15C C 1.2216(2) 0.3227(3) 0.9742(2) 0.0184(7) Uani 1 1 d . . . . .
H15G H 1.2745 0.3012 0.9761 0.022 Uiso 1 1 calc R . . . .
H15H H 1.2113 0.2969 1.0206 0.022 Uiso 1 1 calc R . . . .
C16C C 1.1572(2) 0.2930(2) 0.8971(2) 0.0202(7) Uani 1 1 d . . . . .
H16G H 1.1754 0.2984 0.8516 0.024 Uiso 1 1 calc R . . . .
H16H H 1.1396 0.2282 0.9003 0.024 Uiso 1 1 calc R . . . .
O6B O 0.48766(16) 0.4052(2) 0.24789(15) 0.0267(6) Uani 1 1 d . . . . .
O7B O 0.47249(17) 0.5461(2) 0.29678(16) 0.0290(6) Uani 1 1 d . . . . .
C17B C 0.3818(3) 0.4959(3) 0.1713(2) 0.0361(10) Uani 1 1 d D U . . .
C18B C 0.4553(2) 0.4824(3) 0.2472(2) 0.0230(8) Uani 1 1 d . . . . .
F1E F 0.3634(8) 0.5903(7) 0.1566(5) 0.086(4) Uani 0.462(8) 1 d D U P A 2
F2E F 0.3224(6) 0.4542(12) 0.1700(7) 0.100(4) Uani 0.462(8) 1 d D U P A 2
F3E F 0.3963(11) 0.4745(9) 0.1043(9) 0.033(3) Uani 0.462(8) 1 d D U P A 2
F1B F 0.3337(3) 0.5638(4) 0.1735(4) 0.0318(13) Uani 0.538(8) 1 d D U P A 1
F2B F 0.3312(4) 0.4176(3) 0.1619(5) 0.0291(14) Uani 0.538(8) 1 d D U P A 1
F3B F 0.3995(11) 0.5022(8) 0.1087(9) 0.044(3) Uani 0.538(8) 1 d D U P A 1
F1D F 0.83470(18) 0.5622(3) 0.17445(15) 0.0578(8) Uani 1 1 d . . . . .
F2D F 0.89940(14) 0.5372(3) 0.09903(17) 0.0491(8) Uani 1 1 d . . . . .
F3D F 0.85006(16) 0.4228(2) 0.14002(17) 0.0537(8) Uani 1 1 d . . . . .
O6D O 0.75248(15) 0.60200(19) 0.01044(16) 0.0248(6) Uani 1 1 d . . . . .
O7D O 0.71198(14) 0.45584(19) 0.02355(15) 0.0231(6) Uani 1 1 d . . . . .
C17D C 0.7579(2) 0.5228(3) 0.0411(2) 0.0182(7) Uani 1 1 d . . . . .
C18D C 0.8360(2) 0.5098(3) 0.1138(2) 0.0248(8) Uani 1 1 d . . . . .
F1C F 0.8727(2) 0.5926(2) 0.64767(18) 0.0667(10) Uani 1 1 d . . . . .
F2C F 0.82233(14) 0.4635(3) 0.66654(15) 0.0624(10) Uani 1 1 d . . . . .
F3C F 0.89880(14) 0.4662(2) 0.59969(13) 0.0355(6) Uani 1 1 d . . . . .
O6C O 0.98145(15) 0.54989(18) 0.78741(14) 0.0213(5) Uani 1 1 d . . . . .
O7C O 0.98243(15) 0.40098(18) 0.74647(14) 0.0209(5) Uani 1 1 d . . . . .
C17C C 0.9588(2) 0.4836(3) 0.7408(2) 0.0175(7) Uani 1 1 d . . . . .
C18C C 0.8887(2) 0.5026(3) 0.6628(2) 0.0258(8) Uani 1 1 d . . . . .
F1A F 0.32490(16) 0.4956(3) 0.67961(14) 0.0557(8) Uani 1 1 d . . . . .
F2A F 0.39394(13) 0.5260(2) 0.60747(15) 0.0389(6) Uani 1 1 d . . . . .
F3A F 0.34977(15) 0.38926(19) 0.60981(18) 0.0484(7) Uani 1 1 d . . . . .
O6A O 0.20243(15) 0.44457(19) 0.51878(16) 0.0235(5) Uani 1 1 d . . . . .
O7A O 0.25134(15) 0.5907(2) 0.52001(15) 0.0234(6) Uani 1 1 d . . . . .
C17A C 0.2526(2) 0.5072(3) 0.5416(2) 0.0178(7) Uani 1 1 d . . . . .
C18A C 0.3315(2) 0.4813(3) 0.6105(2) 0.0251(8) 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
O1D H1D 0.8400 . ?
O1D C1D 1.310(4) . ?
O2D C1D 1.209(4) . ?
O3D C5D 1.246(4) . ?
O4D C6D 1.232(4) . ?
O5D C12D 1.239(4) . ?
N1D H1DA 0.896(14) . ?
N1D H1DB 0.891(13) . ?
N1D C5D 1.322(5) . ?
N2D H2D 0.901(14) . ?
N2D C4D 1.453(4) . ?
N2D C6D 1.346(4) . ?
N3D C7D 1.479(4) . ?
N3D C11D 1.476(5) . ?
N3D C12D 1.344(5) . ?
N4D H4DA 0.902(13) . ?
N4D H4DB 0.900(13) . ?
N4D C13D 1.486(5) . ?
N4D C16D 1.492(4) . ?
C1D C2D 1.504(5) . ?
C2D H2DA 0.9900 . ?
C2D H2DB 0.9900 . ?
C2D C3D 1.523(5) . ?
C3D H3DA 0.9900 . ?
C3D H3DB 0.9900 . ?
C3D C4D 1.528(4) . ?
C4D H4D 1.0000 . ?
C4D C5D 1.526(4) . ?
C6D C7D 1.528(4) . ?
C7D C8D 1.522(5) . ?
C7D C9D 1.542(5) . ?
C8D H8DA 0.9800 . ?
C8D H8DB 0.9800 . ?
C8D H8DC 0.9800 . ?
C9D H9DA 0.9900 . ?
C9D H9DB 0.9900 . ?
C9D H9DC 0.9900 . ?
C9D H9DD 0.9900 . ?
C9D C10D 1.599(7) . ?
C9D C10E 1.499(8) . ?
C11D H11A 0.9900 . ?
C11D H11B 0.9900 . ?
C11D H11C 0.9900 . ?
C11D H11D 0.9900 . ?
C11D C10D 1.554(7) . ?
C11D C10E 1.655(9) . ?
C12D C13D 1.520(5) . ?
C13D H13D 1.0000 . ?
C13D C14D 1.549(5) . ?
C14D H14A 0.9900 . ?
C14D H14B 0.9900 . ?
C14D C15D 1.535(5) . ?
C15D H15A 0.9900 . ?
C15D H15B 0.9900 . ?
C15D C16D 1.516(5) . ?
C16D H16A 0.9900 . ?
C16D H16B 0.9900 . ?
C10D H10A 0.9900 . ?
C10D H10B 0.9900 . ?
C10E H10C 0.9900 . ?
C10E H10D 0.9900 . ?
O1A C1A 1.216(4) . ?
O2A H2A 0.8400 . ?
O2A C1A 1.317(4) . ?
O3A C5A 1.244(4) . ?
O4A C6A 1.229(4) . ?
O5A C12A 1.237(4) . ?
N1A H1AA 0.894(14) . ?
N1A H1AB 0.901(13) . ?
N1A C5A 1.323(5) . ?
N2A H2AA 0.904(14) . ?
N2A C4A 1.454(4) . ?
N2A C6A 1.343(4) . ?
N3A C7A 1.483(4) . ?
N3A C11A 1.481(4) . ?
N3A C12A 1.345(5) . ?
N4A H4AA 0.9100 . ?
N4A H4AB 0.9100 . ?
N4A C13A 1.491(4) . ?
N4A C16A 1.496(4) . ?
C1A C2A 1.503(5) . ?
C2A H2AB 0.9900 . ?
C2A H2AC 0.9900 . ?
C2A C3A 1.531(4) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C3A C4A 1.525(4) . ?
C4A H4A 1.0000 . ?
C4A C5A 1.530(5) . ?
C6A C7A 1.529(4) . ?
C7A C8A 1.533(4) . ?
C7A C9A 1.538(4) . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C9A C10A 1.527(5) . ?
C10A H10E 0.9900 . ?
C10A H10F 0.9900 . ?
C10A C11A 1.531(5) . ?
C11A H11E 0.9900 . ?
C11A H11F 0.9900 . ?
C12A C13A 1.517(5) . ?
C13A H13A 1.0000 . ?
C13A C14A 1.545(5) . ?
C14A H14C 0.9900 . ?
C14A H14D 0.9900 . ?
C14A C15A 1.523(5) . ?
C15A H15C 0.9900 . ?
C15A H15D 0.9900 . ?
C15A C16A 1.529(6) . ?
C16A H16C 0.9900 . ?
C16A H16D 0.9900 . ?
O1B C1B 1.215(4) . ?
O2B H2B 0.8400 . ?
O2B C1B 1.316(4) . ?
O3B C5B 1.249(4) . ?
O4B C6B 1.239(4) . ?
O5B C12B 1.230(4) . ?
N1B H1BA 0.906(13) . ?
N1B H1BB 0.912(13) . ?
N1B C5B 1.324(5) . ?
N2B H2BA 0.908(14) . ?
N2B C4B 1.462(4) . ?
N2B C6B 1.345(4) . ?
N3B C7B 1.497(4) . ?
N3B C11B 1.484(4) . ?
N3B C12B 1.345(5) . ?
N4B H4BA 0.915(13) . ?
N4B H4BB 0.904(13) . ?
N4B C13B 1.492(5) . ?
N4B C16B 1.498(4) . ?
C1B C2B 1.506(5) . ?
C2B H2BB 0.9900 . ?
C2B H2BC 0.9900 . ?
C2B C3B 1.531(4) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C3B C4B 1.525(4) . ?
C4B H4B 1.0000 . ?
C4B C5B 1.516(5) . ?
C6B C7B 1.517(4) . ?
C7B C8B 1.531(4) . ?
C7B C9B 1.537(5) . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C9B H9BA 0.9900 . ?
C9B H9BB 0.9900 . ?
C9B C10B 1.515(5) . ?
C10B H10G 0.9900 . ?
C10B H10H 0.9900 . ?
C10B C11B 1.534(5) . ?
C11B H11G 0.9900 . ?
C11B H11H 0.9900 . ?
C12B C13B 1.519(5) . ?
C13B H13B 1.0000 . ?
C13B C14B 1.563(5) . ?
C14B H14E 0.9900 . ?
C14B H14F 0.9900 . ?
C14B C15B 1.521(5) . ?
C15B H15E 0.9900 . ?
C15B H15F 0.9900 . ?
C15B C16B 1.519(5) . ?
C16B H16E 0.9900 . ?
C16B H16F 0.9900 . ?
O1C H1C 0.8400 . ?
O1C C1C 1.316(4) . ?
O2C C1C 1.215(4) . ?
O3C C5C 1.247(4) . ?
O4C C6C 1.229(4) . ?
O5C C12C 1.230(4) . ?
N1C H1CA 0.890(13) . ?
N1C H1CB 0.895(14) . ?
N1C C5C 1.324(5) . ?
N2C H2C 0.902(14) . ?
N2C C4C 1.454(4) . ?
N2C C6C 1.347(4) . ?
N3C C7C 1.489(4) . ?
N3C C11C 1.482(4) . ?
N3C C12C 1.343(5) . ?
N4C H4CA 0.903(13) . ?
N4C H4CB 0.910(13) . ?
N4C C13C 1.494(5) . ?
N4C C16C 1.504(4) . ?
C1C C2C 1.501(5) . ?
C2C H2CA 0.9900 . ?
C2C H2CB 0.9900 . ?
C2C C3C 1.512(5) . ?
C3C H3CA 0.9900 . ?
C3C H3CB 0.9900 . ?
C3C C4C 1.528(4) . ?
C4C H4C 1.0000 . ?
C4C C5C 1.524(5) . ?
C6C C7C 1.526(4) . ?
C7C C8C 1.526(5) . ?
C7C C9C 1.542(5) . ?
C8C H8CA 0.9800 . ?
C8C H8CB 0.9800 . ?
C8C H8CC 0.9800 . ?
C9C H9CA 0.9900 . ?
C9C H9CB 0.9900 . ?
C9C C10C 1.524(5) . ?
C10C H10I 0.9900 . ?
C10C H10J 0.9900 . ?
C10C C11C 1.530(5) . ?
C11C H11I 0.9900 . ?
C11C H11J 0.9900 . ?
C12C C13C 1.521(5) . ?
C13C H13C 1.0000 . ?
C13C C14C 1.549(5) . ?
C14C H14G 0.9900 . ?
C14C H14H 0.9900 . ?
C14C C15C 1.533(5) . ?
C15C H15G 0.9900 . ?
C15C H15H 0.9900 . ?
C15C C16C 1.517(5) . ?
C16C H16G 0.9900 . ?
C16C H16H 0.9900 . ?
O6B C18B 1.249(5) . ?
O7B C18B 1.236(5) . ?
C17B C18B 1.537(5) . ?
C17B F1E 1.394(10) . ?
C17B F2E 1.217(10) . ?
C17B F3E 1.359(11) . ?
C17B F1B 1.313(6) . ?
C17B F2B 1.416(7) . ?
C17B F3B 1.281(11) . ?
F1D C18D 1.334(5) . ?
F2D C18D 1.322(5) . ?
F3D C18D 1.323(5) . ?
O6D C17D 1.250(5) . ?
O7D C17D 1.232(5) . ?
C17D C18D 1.552(5) . ?
F1C C18C 1.328(5) . ?
F2C C18C 1.343(5) . ?
F3C C18C 1.322(4) . ?
O6C C17C 1.236(4) . ?
O7C C17C 1.249(5) . ?
C17C C18C 1.540(5) . ?
F1A C18A 1.310(5) . ?
F2A C18A 1.312(4) . ?
F3A C18A 1.360(5) . ?
O6A C17A 1.235(5) . ?
O7A C17A 1.255(5) . ?
C17A C18A 1.560(5) . ?

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
C1D O1D H1D 109.5 . . ?
H1DA N1D H1DB 119(2) . . ?
C5D N1D H1DA 121(2) . . ?
C5D N1D H1DB 119(2) . . ?
C4D N2D H2D 119(2) . . ?
C6D N2D H2D 119(2) . . ?
C6D N2D C4D 121.5(3) . . ?
C11D N3D C7D 111.8(3) . . ?
C12D N3D C7D 123.6(3) . . ?
C12D N3D C11D 124.4(3) . . ?
H4DA N4D H4DB 110(2) . . ?
C13D N4D H4DA 110(3) . . ?
C13D N4D H4DB 111(3) . . ?
C13D N4D C16D 105.8(3) . . ?
C16D N4D H4DA 113(3) . . ?
C16D N4D H4DB 107(3) . . ?
O1D C1D C2D 113.0(3) . . ?
O2D C1D O1D 123.6(3) . . ?
O2D C1D C2D 123.4(3) . . ?
C1D C2D H2DA 109.3 . . ?
C1D C2D H2DB 109.3 . . ?
C1D C2D C3D 111.8(3) . . ?
H2DA C2D H2DB 107.9 . . ?
C3D C2D H2DA 109.3 . . ?
C3D C2D H2DB 109.3 . . ?
C2D C3D H3DA 109.1 . . ?
C2D C3D H3DB 109.1 . . ?
C2D C3D C4D 112.4(3) . . ?
H3DA C3D H3DB 107.9 . . ?
C4D C3D H3DA 109.1 . . ?
C4D C3D H3DB 109.1 . . ?
N2D C4D C3D 112.2(3) . . ?
N2D C4D H4D 107.6 . . ?
N2D C4D C5D 111.7(3) . . ?
C3D C4D H4D 107.6 . . ?
C5D C4D C3D 109.9(3) . . ?
C5D C4D H4D 107.6 . . ?
O3D C5D N1D 123.2(3) . . ?
O3D C5D C4D 118.0(3) . . ?
N1D C5D C4D 118.8(3) . . ?
O4D C6D N2D 123.1(3) . . ?
O4D C6D C7D 119.3(3) . . ?
N2D C6D C7D 117.4(3) . . ?
N3D C7D C6D 113.6(3) . . ?
N3D C7D C8D 111.2(3) . . ?
N3D C7D C9D 102.6(2) . . ?
C6D C7D C9D 107.8(3) . . ?
C8D C7D C6D 110.0(3) . . ?
C8D C7D C9D 111.4(3) . . ?
C7D C8D H8DA 109.5 . . ?
C7D C8D H8DB 109.5 . . ?
C7D C8D H8DC 109.5 . . ?
H8DA C8D H8DB 109.5 . . ?
H8DA C8D H8DC 109.5 . . ?
H8DB C8D H8DC 109.5 . . ?
C7D C9D H9DA 110.9 . . ?
C7D C9D H9DB 110.9 . . ?
C7D C9D H9DC 111.0 . . ?
C7D C9D H9DD 111.0 . . ?
C7D C9D C10D 104.1(3) . . ?
H9DA C9D H9DB 109.0 . . ?
H9DC C9D H9DD 109.0 . . ?
C10D C9D H9DA 110.9 . . ?
C10D C9D H9DB 110.9 . . ?
C10E C9D C7D 103.7(4) . . ?
C10E C9D H9DC 111.0 . . ?
C10E C9D H9DD 111.0 . . ?
N3D C11D H11A 111.2 . . ?
N3D C11D H11B 111.2 . . ?
N3D C11D H11C 112.2 . . ?
N3D C11D H11D 112.2 . . ?
N3D C11D C10D 102.9(3) . . ?
N3D C11D C10E 97.8(4) . . ?
H11A C11D H11B 109.1 . . ?
H11C C11D H11D 109.8 . . ?
C10D C11D H11A 111.2 . . ?
C10D C11D H11B 111.2 . . ?
C10E C11D H11C 112.2 . . ?
C10E C11D H11D 112.2 . . ?
O5D C12D N3D 123.7(3) . . ?
O5D C12D C13D 120.2(3) . . ?
N3D C12D C13D 116.0(3) . . ?
N4D C13D C12D 109.4(3) . . ?
N4D C13D H13D 109.7 . . ?
N4D C13D C14D 105.3(3) . . ?
C12D C13D H13D 109.7 . . ?
C12D C13D C14D 113.0(3) . . ?
C14D C13D H13D 109.7 . . ?
C13D C14D H14A 110.7 . . ?
C13D C14D H14B 110.7 . . ?
H14A C14D H14B 108.8 . . ?
C15D C14D C13D 105.3(3) . . ?
C15D C14D H14A 110.7 . . ?
C15D C14D H14B 110.7 . . ?
C14D C15D H15A 111.0 . . ?
C14D C15D H15B 111.0 . . ?
H15A C15D H15B 109.0 . . ?
C16D C15D C14D 103.9(3) . . ?
C16D C15D H15A 111.0 . . ?
C16D C15D H15B 111.0 . . ?
N4D C16D C15D 102.7(3) . . ?
N4D C16D H16A 111.2 . . ?
N4D C16D H16B 111.2 . . ?
C15D C16D H16A 111.2 . . ?
C15D C16D H16B 111.2 . . ?
H16A C16D H16B 109.1 . . ?
C9D C10D H10A 112.3 . . ?
C9D C10D H10B 112.3 . . ?
C11D C10D C9D 97.4(4) . . ?
C11D C10D H10A 112.3 . . ?
C11D C10D H10B 112.3 . . ?
H10A C10D H10B 109.9 . . ?
C9D C10E C11D 97.2(5) . . ?
C9D C10E H10C 112.3 . . ?
C9D C10E H10D 112.3 . . ?
C11D C10E H10C 112.3 . . ?
C11D C10E H10D 112.3 . . ?
H10C C10E H10D 109.9 . . ?
C1A O2A H2A 109.5 . . ?
H1AA N1A H1AB 118(2) . . ?
C5A N1A H1AA 123(2) . . ?
C5A N1A H1AB 119(2) . . ?
C4A N2A H2AA 122(2) . . ?
C6A N2A H2AA 118(2) . . ?
C6A N2A C4A 119.8(3) . . ?
C11A N3A C7A 111.7(3) . . ?
C12A N3A C7A 123.1(3) . . ?
C12A N3A C11A 124.6(3) . . ?
H4AA N4A H4AB 108.6 . . ?
C13A N4A H4AA 110.4 . . ?
C13A N4A H4AB 110.4 . . ?
C13A N4A C16A 106.5(3) . . ?
C16A N4A H4AA 110.4 . . ?
C16A N4A H4AB 110.4 . . ?
O1A C1A O2A 123.5(3) . . ?
O1A C1A C2A 122.9(3) . . ?
O2A C1A C2A 113.6(3) . . ?
C1A C2A H2AB 109.7 . . ?
C1A C2A H2AC 109.7 . . ?
C1A C2A C3A 109.9(3) . . ?
H2AB C2A H2AC 108.2 . . ?
C3A C2A H2AB 109.7 . . ?
C3A C2A H2AC 109.7 . . ?
C2A C3A H3AA 108.9 . . ?
C2A C3A H3AB 108.9 . . ?
H3AA C3A H3AB 107.7 . . ?
C4A C3A C2A 113.3(3) . . ?
C4A C3A H3AA 108.9 . . ?
C4A C3A H3AB 108.9 . . ?
N2A C4A C3A 113.2(3) . . ?
N2A C4A H4A 106.6 . . ?
N2A C4A C5A 111.2(3) . . ?
C3A C4A H4A 106.6 . . ?
C3A C4A C5A 112.2(3) . . ?
C5A C4A H4A 106.6 . . ?
O3A C5A N1A 123.3(3) . . ?
O3A C5A C4A 118.5(3) . . ?
N1A C5A C4A 118.2(3) . . ?
O4A C6A N2A 123.1(3) . . ?
O4A C6A C7A 118.8(3) . . ?
N2A C6A C7A 118.1(3) . . ?
N3A C7A C6A 114.3(3) . . ?
N3A C7A C8A 110.4(3) . . ?
N3A C7A C9A 102.6(2) . . ?
C6A C7A C8A 110.2(3) . . ?
C6A C7A C9A 107.6(3) . . ?
C8A C7A C9A 111.5(3) . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C7A C9A H9AA 110.8 . . ?
C7A C9A H9AB 110.8 . . ?
H9AA C9A H9AB 108.9 . . ?
C10A C9A C7A 104.5(3) . . ?
C10A C9A H9AA 110.8 . . ?
C10A C9A H9AB 110.8 . . ?
C9A C10A H10E 111.4 . . ?
C9A C10A H10F 111.4 . . ?
C9A C10A C11A 102.0(3) . . ?
H10E C10A H10F 109.2 . . ?
C11A C10A H10E 111.4 . . ?
C11A C10A H10F 111.4 . . ?
N3A C11A C10A 103.2(3) . . ?
N3A C11A H11E 111.1 . . ?
N3A C11A H11F 111.1 . . ?
C10A C11A H11E 111.1 . . ?
C10A C11A H11F 111.1 . . ?
H11E C11A H11F 109.1 . . ?
O5A C12A N3A 123.9(3) . . ?
O5A C12A C13A 120.1(3) . . ?
N3A C12A C13A 116.0(3) . . ?
N4A C13A C12A 108.9(3) . . ?
N4A C13A H13A 109.7 . . ?
N4A C13A C14A 105.7(3) . . ?
C12A C13A H13A 109.7 . . ?
C12A C13A C14A 113.0(3) . . ?
C14A C13A H13A 109.7 . . ?
C13A C14A H14C 110.6 . . ?
C13A C14A H14D 110.6 . . ?
H14C C14A H14D 108.7 . . ?
C15A C14A C13A 105.7(3) . . ?
C15A C14A H14C 110.6 . . ?
C15A C14A H14D 110.6 . . ?
C14A C15A H15C 110.9 . . ?
C14A C15A H15D 110.9 . . ?
C14A C15A C16A 104.4(3) . . ?
H15C C15A H15D 108.9 . . ?
C16A C15A H15C 110.9 . . ?
C16A C15A H15D 110.9 . . ?
N4A C16A C15A 102.6(3) . . ?
N4A C16A H16C 111.3 . . ?
N4A C16A H16D 111.3 . . ?
C15A C16A H16C 111.3 . . ?
C15A C16A H16D 111.3 . . ?
H16C C16A H16D 109.2 . . ?
C1B O2B H2B 109.5 . . ?
H1BA N1B H1BB 114(2) . . ?
C5B N1B H1BA 120(2) . . ?
C5B N1B H1BB 121(2) . . ?
C4B N2B H2BA 120(3) . . ?
C6B N2B H2BA 120(3) . . ?
C6B N2B C4B 119.7(3) . . ?
C11B N3B C7B 111.0(3) . . ?
C12B N3B C7B 123.1(3) . . ?
C12B N3B C11B 125.3(3) . . ?
H4BA N4B H4BB 109.0(19) . . ?
C13B N4B H4BA 103(2) . . ?
C13B N4B H4BB 110(3) . . ?
C13B N4B C16B 107.1(3) . . ?
C16B N4B H4BA 115(2) . . ?
C16B N4B H4BB 112(2) . . ?
O1B C1B O2B 123.2(3) . . ?
O1B C1B C2B 123.4(3) . . ?
O2B C1B C2B 113.5(3) . . ?
C1B C2B H2BB 109.7 . . ?
C1B C2B H2BC 109.7 . . ?
C1B C2B C3B 109.7(3) . . ?
H2BB C2B H2BC 108.2 . . ?
C3B C2B H2BB 109.7 . . ?
C3B C2B H2BC 109.7 . . ?
C2B C3B H3BA 108.7 . . ?
C2B C3B H3BB 108.7 . . ?
H3BA C3B H3BB 107.6 . . ?
C4B C3B C2B 114.2(3) . . ?
C4B C3B H3BA 108.7 . . ?
C4B C3B H3BB 108.7 . . ?
N2B C4B C3B 113.0(3) . . ?
N2B C4B H4B 106.3 . . ?
N2B C4B C5B 111.2(3) . . ?
C3B C4B H4B 106.3 . . ?
C5B C4B C3B 113.1(3) . . ?
C5B C4B H4B 106.3 . . ?
O3B C5B N1B 123.0(3) . . ?
O3B C5B C4B 118.6(3) . . ?
N1B C5B C4B 118.2(3) . . ?
O4B C6B N2B 122.2(3) . . ?
O4B C6B C7B 118.6(3) . . ?
N2B C6B C7B 119.1(3) . . ?
N3B C7B C6B 113.8(3) . . ?
N3B C7B C8B 110.7(3) . . ?
N3B C7B C9B 102.6(2) . . ?
C6B C7B C8B 110.7(3) . . ?
C6B C7B C9B 106.9(3) . . ?
C8B C7B C9B 111.8(3) . . ?
C7B C8B H8BA 109.5 . . ?
C7B C8B H8BB 109.5 . . ?
C7B C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
C7B C9B H9BA 110.8 . . ?
C7B C9B H9BB 110.8 . . ?
H9BA C9B H9BB 108.9 . . ?
C10B C9B C7B 104.7(3) . . ?
C10B C9B H9BA 110.8 . . ?
C10B C9B H9BB 110.8 . . ?
C9B C10B H10G 111.4 . . ?
C9B C10B H10H 111.4 . . ?
C9B C10B C11B 102.1(3) . . ?
H10G C10B H10H 109.2 . . ?
C11B C10B H10G 111.4 . . ?
C11B C10B H10H 111.4 . . ?
N3B C11B C10B 103.2(3) . . ?
N3B C11B H11G 111.1 . . ?
N3B C11B H11H 111.1 . . ?
C10B C11B H11G 111.1 . . ?
C10B C11B H11H 111.1 . . ?
H11G C11B H11H 109.1 . . ?
O5B C12B N3B 123.8(3) . . ?
O5B C12B C13B 120.5(3) . . ?
N3B C12B C13B 115.8(3) . . ?
N4B C13B C12B 109.0(3) . . ?
N4B C13B H13B 109.8 . . ?
N4B C13B C14B 104.7(3) . . ?
C12B C13B H13B 109.8 . . ?
C12B C13B C14B 113.6(3) . . ?
C14B C13B H13B 109.8 . . ?
C13B C14B H14E 110.6 . . ?
C13B C14B H14F 110.6 . . ?
H14E C14B H14F 108.7 . . ?
C15B C14B C13B 105.7(3) . . ?
C15B C14B H14E 110.6 . . ?
C15B C14B H14F 110.6 . . ?
C14B C15B H15E 110.8 . . ?
C14B C15B H15F 110.8 . . ?
H15E C15B H15F 108.9 . . ?
C16B C15B C14B 104.7(3) . . ?
C16B C15B H15E 110.8 . . ?
C16B C15B H15F 110.8 . . ?
N4B C16B C15B 102.5(3) . . ?
N4B C16B H16E 111.3 . . ?
N4B C16B H16F 111.3 . . ?
C15B C16B H16E 111.3 . . ?
C15B C16B H16F 111.3 . . ?
H16E C16B H16F 109.2 . . ?
C1C O1C H1C 109.5 . . ?
H1CA N1C H1CB 119(2) . . ?
C5C N1C H1CA 122(3) . . ?
C5C N1C H1CB 116(2) . . ?
C4C N2C H2C 118(2) . . ?
C6C N2C H2C 120(2) . . ?
C6C N2C C4C 121.5(3) . . ?
C11C N3C C7C 111.9(3) . . ?
C12C N3C C7C 123.2(3) . . ?
C12C N3C C11C 124.2(3) . . ?
H4CA N4C H4CB 109(2) . . ?
C13C N4C H4CA 107(3) . . ?
C13C N4C H4CB 111(2) . . ?
C13C N4C C16C 106.1(2) . . ?
C16C N4C H4CA 118(2) . . ?
C16C N4C H4CB 105(2) . . ?
O1C C1C C2C 113.4(3) . . ?
O2C C1C O1C 123.5(3) . . ?
O2C C1C C2C 123.2(3) . . ?
C1C C2C H2CA 109.2 . . ?
C1C C2C H2CB 109.2 . . ?
C1C C2C C3C 112.2(3) . . ?
H2CA C2C H2CB 107.9 . . ?
C3C C2C H2CA 109.2 . . ?
C3C C2C H2CB 109.2 . . ?
C2C C3C H3CA 109.1 . . ?
C2C C3C H3CB 109.1 . . ?
C2C C3C C4C 112.7(3) . . ?
H3CA C3C H3CB 107.8 . . ?
C4C C3C H3CA 109.1 . . ?
C4C C3C H3CB 109.1 . . ?
N2C C4C C3C 112.0(3) . . ?
N2C C4C H4C 107.4 . . ?
N2C C4C C5C 112.3(3) . . ?
C3C C4C H4C 107.4 . . ?
C5C C4C C3C 110.0(3) . . ?
C5C C4C H4C 107.4 . . ?
O3C C5C N1C 122.7(3) . . ?
O3C C5C C4C 118.3(3) . . ?
N1C C5C C4C 119.0(3) . . ?
O4C C6C N2C 122.9(3) . . ?
O4C C6C C7C 118.8(3) . . ?
N2C C6C C7C 118.2(3) . . ?
N3C C7C C6C 114.5(3) . . ?
N3C C7C C8C 110.7(3) . . ?
N3C C7C C9C 101.9(2) . . ?
C6C C7C C8C 110.0(3) . . ?
C6C C7C C9C 107.3(3) . . ?
C8C C7C C9C 112.2(3) . . ?
C7C C8C H8CA 109.5 . . ?
C7C C8C H8CB 109.5 . . ?
C7C C8C H8CC 109.5 . . ?
H8CA C8C H8CB 109.5 . . ?
H8CA C8C H8CC 109.5 . . ?
H8CB C8C H8CC 109.5 . . ?
C7C C9C H9CA 111.0 . . ?
C7C C9C H9CB 111.0 . . ?
H9CA C9C H9CB 109.0 . . ?
C10C C9C C7C 104.0(3) . . ?
C10C C9C H9CA 111.0 . . ?
C10C C9C H9CB 111.0 . . ?
C9C C10C H10I 111.4 . . ?
C9C C10C H10J 111.4 . . ?
C9C C10C C11C 102.1(3) . . ?
H10I C10C H10J 109.2 . . ?
C11C C10C H10I 111.4 . . ?
C11C C10C H10J 111.4 . . ?
N3C C11C C10C 102.9(3) . . ?
N3C C11C H11I 111.2 . . ?
N3C C11C H11J 111.2 . . ?
C10C C11C H11I 111.2 . . ?
C10C C11C H11J 111.2 . . ?
H11I C11C H11J 109.1 . . ?
O5C C12C N3C 124.3(3) . . ?
O5C C12C C13C 120.3(3) . . ?
N3C C12C C13C 115.4(3) . . ?
N4C C13C C12C 108.8(3) . . ?
N4C C13C H13C 110.0 . . ?
N4C C13C C14C 104.9(3) . . ?
C12C C13C H13C 110.0 . . ?
C12C C13C C14C 113.1(3) . . ?
C14C C13C H13C 110.0 . . ?
C13C C14C H14G 110.6 . . ?
C13C C14C H14H 110.6 . . ?
H14G C14C H14H 108.7 . . ?
C15C C14C C13C 105.6(3) . . ?
C15C C14C H14G 110.6 . . ?
C15C C14C H14H 110.6 . . ?
C14C C15C H15G 110.8 . . ?
C14C C15C H15H 110.8 . . ?
H15G C15C H15H 108.9 . . ?
C16C C15C C14C 104.5(3) . . ?
C16C C15C H15G 110.8 . . ?
C16C C15C H15H 110.8 . . ?
N4C C16C C15C 101.8(3) . . ?
N4C C16C H16G 111.4 . . ?
N4C C16C H16H 111.4 . . ?
C15C C16C H16G 111.4 . . ?
C15C C16C H16H 111.4 . . ?
H16G C16C H16H 109.3 . . ?
F1E C17B C18B 111.1(5) . . ?
F2E C17B C18B 115.2(7) . . ?
F2E C17B F1E 108.9(8) . . ?
F2E C17B F3E 108.6(9) . . ?
F3E C17B C18B 112.6(9) . . ?
F3E C17B F1E 99.1(8) . . ?
F1B C17B C18B 115.7(4) . . ?
F1B C17B F2B 100.8(4) . . ?
F2B C17B C18B 108.6(4) . . ?
F3B C17B C18B 112.7(10) . . ?
F3B C17B F1B 110.5(8) . . ?
F3B C17B F2B 107.7(7) . . ?
O6B C18B C17B 111.7(3) . . ?
O7B C18B O6B 130.7(4) . . ?
O7B C18B C17B 117.7(4) . . ?
O6D C17D C18D 112.7(3) . . ?
O7D C17D O6D 130.9(3) . . ?
O7D C17D C18D 116.4(3) . . ?
F1D C18D C17D 110.3(3) . . ?
F2D C18D F1D 105.6(3) . . ?
F2D C18D F3D 106.4(4) . . ?
F2D C18D C17D 112.4(3) . . ?
F3D C18D F1D 107.1(3) . . ?
F3D C18D C17D 114.5(3) . . ?
O6C C17C O7C 130.7(3) . . ?
O6C C17C C18C 116.6(3) . . ?
O7C C17C C18C 112.7(3) . . ?
F1C C18C F2C 106.5(4) . . ?
F1C C18C C17C 113.9(3) . . ?
F2C C18C C17C 109.5(3) . . ?
F3C C18C F1C 107.0(4) . . ?
F3C C18C F2C 106.3(3) . . ?
F3C C18C C17C 113.2(3) . . ?
O6A C17A O7A 131.3(3) . . ?
O6A C17A C18A 116.2(3) . . ?
O7A C17A C18A 112.5(3) . . ?
F1A C18A F2A 109.6(3) . . ?
F1A C18A F3A 105.3(3) . . ?
F1A C18A C17A 110.6(3) . . ?
F2A C18A F3A 105.0(3) . . ?
F2A C18A C17A 113.7(3) . . ?
F3A C18A C17A 112.2(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1D C1D C2D C3D -169.1(3) . . . . ?
O2D C1D C2D C3D 12.5(5) . . . . ?
O4D C6D C7D N3D 173.3(3) . . . . ?
O4D C6D C7D C8D 47.9(4) . . . . ?
O4D C6D C7D C9D -73.7(4) . . . . ?
O5D C12D C13D N4D 18.0(4) . . . . ?
O5D C12D C13D C14D -99.0(4) . . . . ?
N2D C4D C5D O3D -166.8(3) . . . . ?
N2D C4D C5D N1D 15.4(4) . . . . ?
N2D C6D C7D N3D -10.1(4) . . . . ?
N2D C6D C7D C8D -135.5(3) . . . . ?
N2D C6D C7D C9D 102.9(3) . . . . ?
N3D C7D C9D C10D 28.1(4) . . . . ?
N3D C7D C9D C10E -32.5(5) . . . . ?
N3D C11D C10D C9D 42.1(5) . . . . ?
N3D C11D C10E C9D -47.0(6) . . . . ?
N3D C12D C13D N4D -163.4(3) . . . . ?
N3D C12D C13D C14D 79.6(4) . . . . ?
N4D C13D C14D C15D 2.9(3) . . . . ?
C1D C2D C3D C4D -163.7(3) . . . . ?
C2D C3D C4D N2D -67.0(4) . . . . ?
C2D C3D C4D C5D 168.2(3) . . . . ?
C3D C4D C5D O3D -41.6(4) . . . . ?
C3D C4D C5D N1D 140.5(3) . . . . ?
C4D N2D C6D O4D -4.3(5) . . . . ?
C4D N2D C6D C7D 179.3(3) . . . . ?
C6D N2D C4D C3D 116.5(3) . . . . ?
C6D N2D C4D C5D -119.6(3) . . . . ?
C6D C7D C9D C10D -92.1(4) . . . . ?
C6D C7D C9D C10E -152.7(4) . . . . ?
C7D N3D C11D C10D -27.9(5) . . . . ?
C7D N3D C11D C10E 29.3(5) . . . . ?
C7D N3D C12D O5D 11.3(5) . . . . ?
C7D N3D C12D C13D -167.2(3) . . . . ?
C7D C9D C10D C11D -43.5(4) . . . . ?
C7D C9D C10E C11D 48.8(5) . . . . ?
C8D C7D C9D C10D 147.1(3) . . . . ?
C8D C7D C9D C10E 86.6(5) . . . . ?
C11D N3D C7D C6D 115.5(4) . . . . ?
C11D N3D C7D C8D -119.8(4) . . . . ?
C11D N3D C7D C9D -0.5(4) . . . . ?
C11D N3D C12D O5D -173.7(4) . . . . ?
C11D N3D C12D C13D 7.8(5) . . . . ?
C12D N3D C7D C6D -68.9(4) . . . . ?
C12D N3D C7D C8D 55.8(4) . . . . ?
C12D N3D C7D C9D 175.0(3) . . . . ?
C12D N3D C11D C10D 156.6(4) . . . . ?
C12D N3D C11D C10E -146.2(4) . . . . ?
C12D C13D C14D C15D 122.3(3) . . . . ?
C13D N4D C16D C15D 41.1(3) . . . . ?
C13D C14D C15D C16D 21.7(3) . . . . ?
C14D C15D C16D N4D -38.2(3) . . . . ?
C16D N4D C13D C12D -148.9(3) . . . . ?
C16D N4D C13D C14D -27.2(3) . . . . ?
O1A C1A C2A C3A -117.4(4) . . . . ?
O2A C1A C2A C3A 62.2(4) . . . . ?
O4A C6A C7A N3A 171.6(3) . . . . ?
O4A C6A C7A C8A 46.6(4) . . . . ?
O4A C6A C7A C9A -75.2(4) . . . . ?
O5A C12A C13A N4A 17.8(4) . . . . ?
O5A C12A C13A C14A -99.3(4) . . . . ?
N2A C4A C5A O3A -156.3(3) . . . . ?
N2A C4A C5A N1A 26.7(4) . . . . ?
N2A C6A C7A N3A -10.9(4) . . . . ?
N2A C6A C7A C8A -135.9(3) . . . . ?
N2A C6A C7A C9A 102.3(3) . . . . ?
N3A C7A C9A C10A -28.9(3) . . . . ?
N3A C12A C13A N4A -164.5(3) . . . . ?
N3A C12A C13A C14A 78.4(4) . . . . ?
N4A C13A C14A C15A 0.6(4) . . . . ?
C1A C2A C3A C4A 171.7(3) . . . . ?
C2A C3A C4A N2A 64.7(4) . . . . ?
C2A C3A C4A C5A -62.1(3) . . . . ?
C3A C4A C5A O3A -28.3(4) . . . . ?
C3A C4A C5A N1A 154.6(3) . . . . ?
C4A N2A C6A O4A -5.4(5) . . . . ?
C4A N2A C6A C7A 177.1(3) . . . . ?
C6A N2A C4A C3A 99.5(3) . . . . ?
C6A N2A C4A C5A -133.1(3) . . . . ?
C6A C7A C9A C10A -149.7(3) . . . . ?
C7A N3A C11A C10A 17.9(4) . . . . ?
C7A N3A C12A O5A 10.5(5) . . . . ?
C7A N3A C12A C13A -167.1(3) . . . . ?
C7A C9A C10A C11A 39.9(4) . . . . ?
C8A C7A C9A C10A 89.3(3) . . . . ?
C9A C10A C11A N3A -34.9(4) . . . . ?
C11A N3A C7A C6A 122.8(3) . . . . ?
C11A N3A C7A C8A -112.3(3) . . . . ?
C11A N3A C7A C9A 6.7(3) . . . . ?
C11A N3A C12A O5A -178.7(3) . . . . ?
C11A N3A C12A C13A 3.7(5) . . . . ?
C12A N3A C7A C6A -65.3(4) . . . . ?
C12A N3A C7A C8A 59.5(4) . . . . ?
C12A N3A C7A C9A 178.5(3) . . . . ?
C12A N3A C11A C10A -153.8(3) . . . . ?
C12A C13A C14A C15A 119.6(3) . . . . ?
C13A N4A C16A C15A 38.0(3) . . . . ?
C13A C14A C15A C16A 22.4(4) . . . . ?
C14A C15A C16A N4A -36.8(3) . . . . ?
C16A N4A C13A C12A -145.8(3) . . . . ?
C16A N4A C13A C14A -24.2(3) . . . . ?
O1B C1B C2B C3B -113.7(4) . . . . ?
O2B C1B C2B C3B 66.1(4) . . . . ?
O4B C6B C7B N3B 174.7(3) . . . . ?
O4B C6B C7B C8B 49.3(4) . . . . ?
O4B C6B C7B C9B -72.7(4) . . . . ?
O5B C12B C13B N4B 14.4(4) . . . . ?
O5B C12B C13B C14B -102.0(4) . . . . ?
N2B C4B C5B O3B -156.1(3) . . . . ?
N2B C4B C5B N1B 27.3(4) . . . . ?
N2B C6B C7B N3B -9.0(4) . . . . ?
N2B C6B C7B C8B -134.5(3) . . . . ?
N2B C6B C7B C9B 103.5(3) . . . . ?
N3B C7B C9B C10B -29.0(3) . . . . ?
N3B C12B C13B N4B -166.9(3) . . . . ?
N3B C12B C13B C14B 76.8(4) . . . . ?
N4B C13B C14B C15B -0.2(4) . . . . ?
C1B C2B C3B C4B 167.7(3) . . . . ?
C2B C3B C4B N2B 66.3(4) . . . . ?
C2B C3B C4B C5B -61.1(4) . . . . ?
C3B C4B C5B O3B -27.7(4) . . . . ?
C3B C4B C5B N1B 155.6(3) . . . . ?
C4B N2B C6B O4B -5.6(5) . . . . ?
C4B N2B C6B C7B 178.3(3) . . . . ?
C6B N2B C4B C3B 101.0(3) . . . . ?
C6B N2B C4B C5B -130.6(3) . . . . ?
C6B C7B C9B C10B -149.0(3) . . . . ?
C7B N3B C11B C10B 18.7(4) . . . . ?
C7B N3B C12B O5B 10.5(5) . . . . ?
C7B N3B C12B C13B -168.2(3) . . . . ?
C7B C9B C10B C11B 40.6(4) . . . . ?
C8B C7B C9B C10B 89.7(3) . . . . ?
C9B C10B C11B N3B -35.9(4) . . . . ?
C11B N3B C7B C6B 121.2(3) . . . . ?
C11B N3B C7B C8B -113.4(3) . . . . ?
C11B N3B C7B C9B 6.1(3) . . . . ?
C11B N3B C12B O5B -179.8(3) . . . . ?
C11B N3B C12B C13B 1.5(5) . . . . ?
C12B N3B C7B C6B -67.8(4) . . . . ?
C12B N3B C7B C8B 57.6(4) . . . . ?
C12B N3B C7B C9B 177.1(3) . . . . ?
C12B N3B C11B C10B -152.1(3) . . . . ?
C12B C13B C14B C15B 118.6(3) . . . . ?
C13B N4B C16B C15B 38.2(3) . . . . ?
C13B C14B C15B C16B 23.3(4) . . . . ?
C14B C15B C16B N4B -37.5(3) . . . . ?
C16B N4B C13B C12B -145.5(3) . . . . ?
C16B N4B C13B C14B -23.6(3) . . . . ?
O1C C1C C2C C3C -177.6(3) . . . . ?
O2C C1C C2C C3C 2.1(5) . . . . ?
O4C C6C C7C N3C 171.4(3) . . . . ?
O4C C6C C7C C8C 46.1(4) . . . . ?
O4C C6C C7C C9C -76.3(4) . . . . ?
O5C C12C C13C N4C 18.1(4) . . . . ?
O5C C12C C13C C14C -97.9(4) . . . . ?
N2C C4C C5C O3C -166.4(3) . . . . ?
N2C C4C C5C N1C 15.6(4) . . . . ?
N2C C6C C7C N3C -11.0(4) . . . . ?
N2C C6C C7C C8C -136.3(3) . . . . ?
N2C C6C C7C C9C 101.3(3) . . . . ?
N3C C7C C9C C10C -31.5(3) . . . . ?
N3C C12C C13C N4C -163.2(3) . . . . ?
N3C C12C C13C C14C 80.8(4) . . . . ?
N4C C13C C14C C15C 3.0(3) . . . . ?
C1C C2C C3C C4C -168.0(3) . . . . ?
C2C C3C C4C N2C -64.6(3) . . . . ?
C2C C3C C4C C5C 169.8(3) . . . . ?
C3C C4C C5C O3C -41.0(4) . . . . ?
C3C C4C C5C N1C 141.0(3) . . . . ?
C4C N2C C6C O4C -3.9(5) . . . . ?
C4C N2C C6C C7C 178.7(3) . . . . ?
C6C N2C C4C C3C 112.5(3) . . . . ?
C6C N2C C4C C5C -123.2(3) . . . . ?
C6C C7C C9C C10C -152.1(3) . . . . ?
C7C N3C C11C C10C 16.4(4) . . . . ?
C7C N3C C12C O5C 9.6(5) . . . . ?
C7C N3C C12C C13C -169.0(3) . . . . ?
C7C C9C C10C C11C 42.0(4) . . . . ?
C8C C7C C9C C10C 87.0(3) . . . . ?
C9C C10C C11C N3C -35.3(4) . . . . ?
C11C N3C C7C C6C 124.7(3) . . . . ?
C11C N3C C7C C8C -110.3(3) . . . . ?
C11C N3C C7C C9C 9.2(3) . . . . ?
C11C N3C C12C O5C 179.6(3) . . . . ?
C11C N3C C12C C13C 1.0(5) . . . . ?
C12C N3C C7C C6C -64.2(4) . . . . ?
C12C N3C C7C C8C 60.8(4) . . . . ?
C12C N3C C7C C9C -179.7(3) . . . . ?
C12C N3C C11C C10C -154.6(3) . . . . ?
C12C C13C C14C C15C 121.3(3) . . . . ?
C13C N4C C16C C15C 41.0(3) . . . . ?
C13C C14C C15C C16C 21.9(3) . . . . ?
C14C C15C C16C N4C -38.1(3) . . . . ?
C16C N4C C13C C12C -148.5(3) . . . . ?
C16C N4C C13C C14C -27.3(3) . . . . ?
F1E C17B C18B O6B -158.3(7) . . . . ?
F1E C17B C18B O7B 22.3(8) . . . . ?
F2E C17B C18B O6B 77.1(10) . . . . ?
F2E C17B C18B O7B -102.2(10) . . . . ?
F3E C17B C18B O6B -48.2(8) . . . . ?
F3E C17B C18B O7B 132.4(7) . . . . ?
F1B C17B C18B O6B 164.6(5) . . . . ?
F1B C17B C18B O7B -14.8(6) . . . . ?
F2B C17B C18B O6B 52.2(5) . . . . ?
F2B C17B C18B O7B -127.2(4) . . . . ?
F3B C17B C18B O6B -67.0(7) . . . . ?
F3B C17B C18B O7B 113.6(7) . . . . ?
O6D C17D C18D F1D 69.4(4) . . . . ?
O6D C17D C18D F2D -48.2(5) . . . . ?
O6D C17D C18D F3D -169.7(3) . . . . ?
O7D C17D C18D F1D -109.9(4) . . . . ?
O7D C17D C18D F2D 132.6(4) . . . . ?
O7D C17D C18D F3D 11.0(5) . . . . ?
O6C C17C C18C F1C 14.1(5) . . . . ?
O6C C17C C18C F2C -105.0(4) . . . . ?
O6C C17C C18C F3C 136.6(4) . . . . ?
O7C C17C C18C F1C -167.2(4) . . . . ?
O7C C17C C18C F2C 73.7(4) . . . . ?
O7C C17C C18C F3C -44.7(5) . . . . ?
O6A C17A C18A F1A -87.9(4) . . . . ?
O6A C17A C18A F2A 148.3(3) . . . . ?
O6A C17A C18A F3A 29.4(5) . . . . ?
O7A C17A C18A F1A 91.0(4) . . . . ?
O7A C17A C18A F2A -32.8(5) . . . . ?
O7A C17A C18A F3A -151.8(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2016-10-06
_olex2_date_sample_submission    2016-10-05
_olex2_submission_original_sample_id w021016_2_1
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.6847(9)
2 0.3153(9)

_exptl_crystal_recrystallization_method 'Vapour deposition'
