# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_2094
_database_code_depnum_ccdc_archive 'CCDC 2334098'
loop_
_audit_author_name
_audit_author_address
Lukasz
;University of South Florida
United States of America
;
_audit_update_record             
;
2024-02-21 deposited with the CCDC.	2024-09-10 downloaded from the CCDC.
;
_audit_creation_date             2024-01-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C51 H57 N9, 1.012(C H2 Cl2), 1.627(C H4 O), 1.403(H2 O1), 0.404(O)'
_chemical_formula_sum            'C53.64 H68.34 Cl2.02 N9 O3.43'
_chemical_formula_weight         965.77
_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'
Cl Cl 0.3639 0.7018 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   14.9701(3)
_cell_length_b                   24.0962(6)
_cell_length_c                   15.7004(4)
_cell_angle_alpha                90
_cell_angle_beta                 116.0400(10)
_cell_angle_gamma                90
_cell_volume                     5088.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9318
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      78.97
_cell_measurement_theta_min      4.83
_shelx_estimated_absorpt_T_max   0.897
_shelx_estimated_absorpt_T_min   0.694
_exptl_absorpt_coefficient_mu    1.579
_exptl_absorpt_correction_T_max  0.7543
_exptl_absorpt_correction_T_min  0.6729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0891 before and 0.0528 after correction.
The Ratio of minimum to maximum transmission is 0.8921.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2060
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0160
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            120441
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         79.542
_diffrn_reflns_theta_min         3.402
_diffrn_ambient_temperature      100.00
_diffrn_detector                 'Bruker PHOTON II CPAD area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'CPAD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'Fixed chi three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture Single Source'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec ImuS'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10227
_reflns_number_total             10976
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.666
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     713
_refine_ls_number_reflns         10976
_refine_ls_number_restraints     80
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0480
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0673P)²+3.1350P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1308
_refine_ls_wR_factor_ref         0.1331
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O93-H93B = O93-H93A
 0.87 with sigma of 0.02
 O91-H91B = O91-H91A
 0.87 with sigma of 0.02
 Cl75-C74 = Cl76-C74
 1.75 with sigma of 0.02
 O81-C82 = O83-C84 = O85-C86
 1.4 with sigma of 0.01
 H93B-H93A
 1.39 with sigma of 0.04
 H91B-H91A
 1.39 with sigma of 0.04
 Cl76-Cl75
 2.9 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Cl76 \\sim C74 \\sim Cl75: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
O81 \\sim C82 \\sim O83 \\sim C84 \\sim O94: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 C74, Cl76, Cl75
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 1*[Sof(O83)+Sof(H83)+Sof(C84)+Sof(H84A)+Sof(H84B)+Sof(H84C)]+1*[Sof(O94)]+1*
 [Sof(O81)+Sof(H81)+Sof(C82)+Sof(H82A)+Sof(H82B)+Sof(H82C)]=1 with esd of 0
 Sof(C71)=Sof(H71A)=Sof(H71B)=Sof(Cl72)=Sof(Cl73)=FVAR(1)
 Sof(C74)=Sof(H74A)=Sof(H74B)=Sof(Cl75)=Sof(Cl76)=FVAR(2)
 Sof(O85)=Sof(H85)=Sof(C86)=Sof(H86A)=Sof(H86B)=Sof(H86C)=FVAR(3)
 Sof(O91)=Sof(H91A)=Sof(H91B)=FVAR(4)
 Sof(O93)=Sof(H93A)=Sof(H93B)=FVAR(5)
 Sof(O81)=Sof(H81)=Sof(C82)=Sof(H82A)=Sof(H82B)=Sof(H82C)=FVAR(6)
 Sof(O83)=Sof(H83)=Sof(C84)=Sof(H84A)=Sof(H84B)=Sof(H84C)=FVAR(7)
6.a Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C33(H33A,H33B), C35(H35A,H35B), C37(H37A,H37B), C39(H39A,
 H39B), C41(H41A,H41B), C51(H51A,H51B), C53(H53A,H53B), C55(H55A,H55B),
 C57(H57A,H57B), C59(H59A,H59B), C61(H61A,H61B), C71(H71A,H71B), C74(H74A,H74B)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C6(H6), C7(H7), C8(H8), C12(H12), C14(H14), C16(H16),
 C17(H17), C18(H18), C22(H22), C24(H24), C26(H26), C27(H27), C28(H28)
6.c Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C58(H58A,H58B,
 H58C), C60(H60A,H60B,H60C), C62(H62A,H62B,H62C), C82(H82A,H82B,H82C), C84(H84A,
 H84B,H84C), C86(H86A,H86B,H86C)
6.d Idealised tetrahedral OH refined as rotating group:
 O81(H81), O83(H83), O85(H85)
;
_atom_sites_solution_hydrogens   mixed
_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
N1 N 0.26175(11) 0.73289(6) 0.40131(10) 0.0340(3) Uani 1 1 d . . . . .
C1 C 0.35418(13) 0.71909(7) 0.41713(11) 0.0329(3) Uani 1 1 d . . . . .
H1 H 0.381207 0.736124 0.379026 0.039 Uiso 1 1 calc R U . . .
C3 C 0.41313(12) 0.68154(6) 0.48551(11) 0.0288(3) Uani 1 1 d . . . . .
C4 C 0.37527(11) 0.65861(6) 0.54520(10) 0.0272(3) Uani 1 1 d . . . . .
H4 H 0.413371 0.632636 0.592871 0.033 Uiso 1 1 calc R U . . .
C5 C 0.28153(11) 0.67438(6) 0.53365(10) 0.0271(3) Uani 1 1 d . . . . .
C6 C 0.22736(12) 0.71065(7) 0.45903(11) 0.0303(3) Uani 1 1 d . . . . .
H6 H 0.161774 0.720065 0.448771 0.036 Uiso 1 1 calc R U . . .
C7 C 0.51153(12) 0.66824(6) 0.49088(11) 0.0293(3) Uani 1 1 d . . . . .
H7 H 0.539394 0.693030 0.461999 0.035 Uiso 1 1 calc R U . . .
C8 C 0.24181(11) 0.65631(6) 0.60046(10) 0.0263(3) Uani 1 1 d . . . . .
H8 H 0.277376 0.629807 0.648181 0.032 Uiso 1 1 calc R U . . .
N11 N 0.47696(10) 0.32889(5) 0.74367(10) 0.0310(3) Uani 1 1 d . . . . .
C12 C 0.55340(11) 0.35391(6) 0.73712(11) 0.0276(3) Uani 1 1 d . . . . .
H12 H 0.603839 0.331190 0.734197 0.033 Uiso 1 1 calc R U . . .
C13 C 0.56366(10) 0.41135(6) 0.73430(10) 0.0237(3) Uani 1 1 d . . . . .
C14 C 0.49281(10) 0.44467(6) 0.74464(9) 0.0233(3) Uani 1 1 d . . . . .
H14 H 0.498328 0.483959 0.745155 0.028 Uiso 1 1 calc R U . . .
C15 C 0.41419(10) 0.41966(6) 0.75417(10) 0.0234(3) Uani 1 1 d . . . . .
C16 C 0.40839(11) 0.36173(6) 0.75009(11) 0.0274(3) Uani 1 1 d . . . . .
H16 H 0.352086 0.344674 0.752007 0.033 Uiso 1 1 calc R U . . .
C17 C 0.64481(10) 0.43666(6) 0.71896(10) 0.0237(3) Uani 1 1 d . . . . .
H17 H 0.650956 0.475911 0.719514 0.028 Uiso 1 1 calc R U . . .
C18 C 0.34120(10) 0.45347(6) 0.77083(10) 0.0234(3) Uani 1 1 d . . . . .
H18 H 0.347294 0.492748 0.773371 0.028 Uiso 1 1 calc R U . . .
N21 N 0.82181(11) 0.69702(6) 1.13506(10) 0.0351(3) Uani 1 1 d . . . . .
C22 C 0.84814(12) 0.67245(7) 1.07324(11) 0.0317(3) Uani 1 1 d . . . . .
H22 H 0.916223 0.673612 1.085751 0.038 Uiso 1 1 calc R U . . .
C23 C 0.78157(11) 0.64507(6) 0.99106(10) 0.0262(3) Uani 1 1 d . . . . .
C24 C 0.68306(11) 0.64111(6) 0.97562(10) 0.0269(3) Uani 1 1 d . . . . .
H24 H 0.636023 0.621464 0.922329 0.032 Uiso 1 1 calc R U . . .
C25 C 0.65414(12) 0.66650(6) 1.03976(11) 0.0282(3) Uani 1 1 d . . . . .
C26 C 0.72606(13) 0.69454(7) 1.11619(11) 0.0318(3) Uani 1 1 d . . . . .
H26 H 0.705657 0.713261 1.157946 0.038 Uiso 1 1 calc R U . . .
C27 C 0.81367(11) 0.62390(6) 0.92056(10) 0.0261(3) Uani 1 1 d . . . . .
H27 H 0.768092 0.603730 0.867150 0.031 Uiso 1 1 calc R U . . .
C28 C 0.55263(12) 0.66498(6) 1.03250(10) 0.0282(3) Uani 1 1 d . . . . .
H28 H 0.533099 0.693288 1.062972 0.034 Uiso 1 1 calc R U . . .
C31 C 0.93173(11) 0.61230(7) 0.85848(11) 0.0297(3) Uani 1 1 d . . . . .
H31A H 0.988853 0.586922 0.890421 0.036 Uiso 1 1 calc R U . . .
H31B H 0.956303 0.644644 0.836078 0.036 Uiso 1 1 calc R U . . .
N32 N 0.90134(9) 0.63234(6) 0.93051(9) 0.0280(3) Uani 1 1 d . . . . .
C33 C 0.78357(11) 0.43367(6) 0.68540(10) 0.0251(3) Uani 1 1 d . . . . .
H33A H 0.774786 0.421413 0.622005 0.030 Uiso 1 1 calc R U . . .
H33B H 0.849100 0.419821 0.732140 0.030 Uiso 1 1 calc R U . . .
N34 N 0.70666(9) 0.40660(5) 0.70500(9) 0.0257(3) Uani 1 1 d . . . . .
C35 C 0.65560(12) 0.61758(7) 0.52422(11) 0.0291(3) Uani 1 1 d . . . . .
H35A H 0.684611 0.654114 0.521691 0.035 Uiso 1 1 calc R U . . .
H35B H 0.642576 0.597236 0.465133 0.035 Uiso 1 1 calc R U . . .
N36 N 0.56078(10) 0.62567(5) 0.53180(9) 0.0293(3) Uani 1 1 d . . . . .
C37 C 0.90931(11) 0.49136(7) 0.86082(10) 0.0283(3) Uani 1 1 d . . . . .
H37A H 0.870020 0.458593 0.862087 0.034 Uiso 1 1 calc R U . . .
H37B H 0.920294 0.514643 0.916517 0.034 Uiso 1 1 calc R U . . .
C38 C 1.01010(12) 0.47170(7) 0.86938(11) 0.0322(3) Uani 1 1 d . . . . .
H38A H 0.999982 0.448277 0.814854 0.048 Uiso 1 1 calc R U . . .
H38B H 1.044241 0.450286 0.927944 0.048 Uiso 1 1 calc R U . . .
H38C H 1.050636 0.503943 0.870805 0.048 Uiso 1 1 calc R U . . .
C39 C 0.65611(11) 0.49637(6) 0.51709(10) 0.0260(3) Uani 1 1 d . . . . .
H39A H 0.595009 0.518577 0.482914 0.031 Uiso 1 1 calc R U . . .
H39B H 0.636657 0.460417 0.534520 0.031 Uiso 1 1 calc R U . . .
C40 C 0.70617(12) 0.48597(7) 0.45158(10) 0.0287(3) Uani 1 1 d . . . . .
H40A H 0.659378 0.467091 0.393914 0.043 Uiso 1 1 calc R U . . .
H40B H 0.765144 0.462676 0.484378 0.043 Uiso 1 1 calc R U . . .
H40C H 0.725932 0.521501 0.434639 0.043 Uiso 1 1 calc R U . . .
C41 C 0.79538(13) 0.67616(7) 0.69437(12) 0.0324(3) Uani 1 1 d . . . . .
H41A H 0.814941 0.688518 0.760315 0.039 Uiso 1 1 calc R U . . .
H41B H 0.727636 0.690419 0.654652 0.039 Uiso 1 1 calc R U . . .
C42 C 0.86766(15) 0.70123(8) 0.65924(14) 0.0420(4) Uani 1 1 d . . . . .
H42A H 0.848953 0.689032 0.594062 0.063 Uiso 1 1 calc R U . . .
H42B H 0.935457 0.688808 0.700254 0.063 Uiso 1 1 calc R U . . .
H42C H 0.864647 0.741813 0.661023 0.063 Uiso 1 1 calc R U . . .
C43 C 0.85566(10) 0.58245(6) 0.77161(10) 0.0254(3) Uani 1 1 d . . . . .
C44 C 0.84952(10) 0.52442(6) 0.77116(10) 0.0242(3) Uani 1 1 d . . . . .
C45 C 0.78700(10) 0.49664(6) 0.68745(10) 0.0233(3) Uani 1 1 d . . . . .
C46 C 0.72532(10) 0.52692(6) 0.60665(10) 0.0234(3) Uani 1 1 d . . . . .
C47 C 0.72820(11) 0.58503(6) 0.60904(10) 0.0249(3) Uani 1 1 d . . . . .
C48 C 0.79320(11) 0.61315(6) 0.69140(11) 0.0260(3) Uani 1 1 d . . . . .
C51 C 0.39473(11) 0.62981(7) 0.99528(11) 0.0289(3) Uani 1 1 d . . . . .
H51A H 0.379505 0.668602 1.005092 0.035 Uiso 1 1 calc R U . . .
H51B H 0.400302 0.607553 1.050395 0.035 Uiso 1 1 calc R U . . .
N52 N 0.49073(10) 0.62785(5) 0.98773(9) 0.0290(3) Uani 1 1 d . . . . .
C53 C 0.12336(11) 0.65955(6) 0.66314(11) 0.0272(3) Uani 1 1 d . . . . .
H53A H 0.057665 0.641852 0.627259 0.033 Uiso 1 1 calc R U . . .
H53B H 0.112005 0.693920 0.691538 0.033 Uiso 1 1 calc R U . . .
N54 N 0.16072(9) 0.67595(5) 0.59450(9) 0.0274(3) Uani 1 1 d . . . . .
C55 C 0.20213(10) 0.46599(6) 0.80232(10) 0.0241(3) Uani 1 1 d . . . . .
H55A H 0.202712 0.452758 0.862261 0.029 Uiso 1 1 calc R U . . .
H55B H 0.134168 0.459930 0.751523 0.029 Uiso 1 1 calc R U . . .
N56 N 0.27048(9) 0.43087(5) 0.78179(8) 0.0249(3) Uani 1 1 d . . . . .
C57 C 0.27831(13) 0.70465(7) 0.83975(12) 0.0367(4) Uani 1 1 d . . . . .
H57A H 0.262447 0.720656 0.776648 0.044 Uiso 1 1 calc R U . . .
H57B H 0.349919 0.710901 0.880713 0.044 Uiso 1 1 calc R U . . .
C58 C 0.21720(16) 0.73469(8) 0.88257(15) 0.0503(5) Uani 1 1 d . . . . .
H58A H 0.146203 0.730250 0.840607 0.076 Uiso 1 1 calc R U . . .
H58B H 0.234199 0.774241 0.889621 0.076 Uiso 1 1 calc R U . . .
H58C H 0.232169 0.718783 0.944826 0.076 Uiso 1 1 calc R U . . .
C59 C 0.09702(11) 0.53933(6) 0.63849(10) 0.0253(3) Uani 1 1 d . . . . .
H59A H 0.121523 0.502580 0.629946 0.030 Uiso 1 1 calc R U . . .
H59B H 0.095105 0.563902 0.587175 0.030 Uiso 1 1 calc R U . . .
C60 C -0.00885(11) 0.53282(7) 0.62924(11) 0.0306(3) Uani 1 1 d . . . . .
H60A H -0.052305 0.518122 0.566311 0.046 Uiso 1 1 calc R U . . .
H60B H -0.033723 0.569046 0.637555 0.046 Uiso 1 1 calc R U . . .
H60C H -0.008116 0.507134 0.677932 0.046 Uiso 1 1 calc R U . . .
C61 C 0.34958(11) 0.51139(6) 0.98068(10) 0.0264(3) Uani 1 1 d . . . . .
H61A H 0.418241 0.525352 1.016969 0.032 Uiso 1 1 calc R U . . .
H61B H 0.353534 0.473874 0.956839 0.032 Uiso 1 1 calc R U . . .
C62 C 0.29829(12) 0.50765(7) 1.04664(11) 0.0300(3) Uani 1 1 d . . . . .
H62A H 0.231953 0.491434 1.012008 0.045 Uiso 1 1 calc R U . . .
H62B H 0.292280 0.544908 1.068618 0.045 Uiso 1 1 calc R U . . .
H62C H 0.337971 0.484226 1.101308 0.045 Uiso 1 1 calc R U . . .
C63 C 0.31192(11) 0.60700(6) 0.90553(10) 0.0250(3) Uani 1 1 d . . . . .
C64 C 0.25811(11) 0.64273(6) 0.82943(11) 0.0267(3) Uani 1 1 d . . . . .
C65 C 0.18560(11) 0.62073(6) 0.74408(10) 0.0251(3) Uani 1 1 d . . . . .
C66 C 0.16957(10) 0.56326(6) 0.73347(10) 0.0233(3) Uani 1 1 d . . . . .
C67 C 0.22149(10) 0.52803(6) 0.81133(10) 0.0228(3) Uani 1 1 d . . . . .
C68 C 0.29336(10) 0.54975(6) 0.89716(10) 0.0238(3) Uani 1 1 d . . . . .
C71 C 0.4266(2) 0.84182(10) 0.8715(2) 0.0571(7) Uani 0.8710(18) 1 d . . P . .
H71A H 0.372194 0.834725 0.807691 0.069 Uiso 0.8710(18) 1 calc R U P . .
H71B H 0.454202 0.805464 0.900479 0.069 Uiso 0.8710(18) 1 calc R U P . .
Cl72 Cl 0.51966(4) 0.88007(2) 0.85975(4) 0.04697(17) Uani 0.8710(18) 1 d . . P
. .
Cl73 Cl 0.37768(4) 0.87451(2) 0.93994(3) 0.04477(16) Uani 0.8710(18) 1 d . . P
. .
C74 C 0.6138(15) 0.8488(6) 0.5976(10) 0.062(5) Uani 0.141(2) 1 d D U P A 2
H74A H 0.641817 0.874080 0.652854 0.074 Uiso 0.141(2) 1 calc R U P A 2
H74B H 0.543965 0.860090 0.558601 0.074 Uiso 0.141(2) 1 calc R U P A 2
Cl75 Cl 0.6804(4) 0.8586(4) 0.5297(4) 0.100(3) Uani 0.141(2) 1 d D U P A 2
Cl76 Cl 0.6141(5) 0.7829(3) 0.6381(7) 0.121(3) Uani 0.141(2) 1 d D U P A 2
O81 O 0.4597(2) 0.72450(13) 0.7634(2) 0.0393(7) Uani 0.449(3) 1 d D U P B 1
H81 H 0.411773 0.744799 0.728979 0.059 Uiso 0.449(3) 1 calc R U P B 1
C82 C 0.5422(3) 0.73481(16) 0.7431(3) 0.0311(8) Uani 0.449(3) 1 d D U P B 1
H82A H 0.520744 0.731955 0.674620 0.047 Uiso 0.449(3) 1 calc R U P B 1
H82B H 0.594489 0.707399 0.776042 0.047 Uiso 0.449(3) 1 calc R U P B 1
H82C H 0.568196 0.772171 0.764680 0.047 Uiso 0.449(3) 1 calc R U P B 1
O83 O 0.6094(2) 0.69792(14) 0.7722(2) 0.0420(8) Uani 0.431(3) 1 d D U P C 2
H83 H 0.657232 0.720311 0.794172 0.063 Uiso 0.431(3) 1 calc R U P C 2
C84 C 0.5208(6) 0.7248(4) 0.7650(7) 0.086(3) Uiso 0.431(3) 1 d D U P C 2
H84A H 0.463525 0.711382 0.708428 0.128 Uiso 0.431(3) 1 calc R U P C 2
H84B H 0.527299 0.765017 0.760196 0.128 Uiso 0.431(3) 1 calc R U P C 2
H84C H 0.511199 0.716366 0.821458 0.128 Uiso 0.431(3) 1 calc R U P C 2
O85 O 0.56897(14) 0.79404(8) 0.53709(14) 0.0477(6) Uani 0.747(5) 1 d D . P D 1
H85 H 0.519923 0.814483 0.505931 0.071 Uiso 0.747(5) 1 calc R U P D 1
C86 C 0.6447(2) 0.82567(15) 0.6032(3) 0.0683(12) Uani 0.747(5) 1 d D . P D 1
H86A H 0.616475 0.853957 0.629067 0.102 Uiso 0.747(5) 1 calc R U P D 1
H86B H 0.681824 0.843778 0.572687 0.102 Uiso 0.747(5) 1 calc R U P D 1
H86C H 0.689659 0.801700 0.654543 0.102 Uiso 0.747(5) 1 calc R U P D 1
O91 O 0.4513(2) 0.6115(3) 0.78561(19) 0.0382(14) Uani 0.480(10) 1 d D . P E 1
H91A H 0.458(4) 0.602(2) 0.841(2) 0.057 Uiso 0.480(10) 1 d D U P E 1
H91B H 0.453(4) 0.6479(9) 0.783(3) 0.057 Uiso 0.480(10) 1 d D U P E 1
O92 O 0.4428(4) 0.5778(4) 0.7842(4) 0.043(2) Uani 0.284(11) 1 d . . . F 2
O93 O 0.58355(13) 0.57972(10) 0.72319(12) 0.0630(7) Uani 0.923(6) 1 d D . P . .
H93A H 0.536(2) 0.5880(15) 0.736(2) 0.095 Uiso 0.923(6) 1 d D U P . .
H93B H 0.576(3) 0.5865(15) 0.6689(16) 0.095 Uiso 0.923(6) 1 d D U P . .
O94 O 0.6043(10) 0.7375(9) 0.7195(12) 0.078(6) Uani 0.120(3) 1 d . U P G 3


_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
N1 C1 1.336(2) . ?
N1 C6 1.335(2) . ?
C1 H1 0.9500 . ?
C1 C3 1.385(2) . ?
C3 C4 1.404(2) . ?
C3 C7 1.473(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.387(2) . ?
C5 C6 1.400(2) . ?
C5 C8 1.480(2) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C7 N36 1.262(2) . ?
C8 H8 0.9500 . ?
C8 N54 1.267(2) . ?
N11 C12 1.337(2) . ?
N11 C16 1.335(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.395(2) . ?
C13 C14 1.396(2) . ?
C13 C17 1.470(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.388(2) . ?
C15 C16 1.398(2) . ?
C15 C18 1.4753(19) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C17 N34 1.2681(19) . ?
C18 H18 0.9500 . ?
C18 N56 1.2678(19) . ?
N21 C22 1.336(2) . ?
N21 C26 1.332(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.402(2) . ?
C23 C24 1.389(2) . ?
C23 C27 1.478(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.400(2) . ?
C25 C26 1.386(2) . ?
C25 C28 1.474(2) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C27 N32 1.268(2) . ?
C28 H28 0.9500 . ?
C28 N52 1.257(2) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 N32 1.4734(19) . ?
C31 C43 1.5200(19) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 N34 1.4687(18) . ?
C33 C45 1.518(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 N36 1.488(2) . ?
C35 C47 1.516(2) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.530(2) . ?
C37 C44 1.520(2) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.536(2) . ?
C39 C46 1.5211(19) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.537(2) . ?
C41 C48 1.519(2) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.401(2) . ?
C43 C48 1.405(2) . ?
C44 C45 1.404(2) . ?
C45 C46 1.402(2) . ?
C46 C47 1.401(2) . ?
C47 C48 1.405(2) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 N52 1.494(2) . ?
C51 C63 1.514(2) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 N54 1.470(2) . ?
C53 C65 1.5227(19) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 N56 1.4684(18) . ?
C55 C67 1.518(2) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.534(3) . ?
C57 C64 1.517(2) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.535(2) . ?
C59 C66 1.521(2) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.539(2) . ?
C61 C68 1.5211(19) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.404(2) . ?
C63 C68 1.402(2) . ?
C64 C65 1.406(2) . ?
C65 C66 1.403(2) . ?
C66 C67 1.4089(19) . ?
C67 C68 1.405(2) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 Cl72 1.747(2) . ?
C71 Cl73 1.732(2) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 Cl75 1.766(16) . ?
C74 Cl76 1.711(13) . ?
O81 H81 0.8400 . ?
O81 C82 1.427(5) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
O83 H83 0.8400 . ?
O83 C84 1.435(7) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
O85 H85 0.8400 . ?
O85 C86 1.382(3) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
O91 H91A 0.868(19) . ?
O91 H91B 0.877(19) . ?
O93 H93A 0.842(18) . ?
O93 H93B 0.827(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 N1 C1 116.76(14) . . ?
N1 C1 H1 117.9 . . ?
N1 C1 C3 124.20(15) . . ?
C3 C1 H1 117.9 . . ?
C1 C3 C4 117.90(15) . . ?
C1 C3 C7 117.85(14) . . ?
C4 C3 C7 124.24(14) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.14(14) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 C6 117.48(14) . . ?
C4 C5 C8 121.68(14) . . ?
C6 C5 C8 120.75(14) . . ?
N1 C6 C5 124.35(15) . . ?
N1 C6 H6 117.8 . . ?
C5 C6 H6 117.8 . . ?
C3 C7 H7 118.3 . . ?
N36 C7 C3 123.50(15) . . ?
N36 C7 H7 118.3 . . ?
C5 C8 H8 119.7 . . ?
N54 C8 C5 120.50(14) . . ?
N54 C8 H8 119.7 . . ?
C16 N11 C12 116.82(13) . . ?
N11 C12 H12 118.0 . . ?
N11 C12 C13 124.04(14) . . ?
C13 C12 H12 118.0 . . ?
C12 C13 C14 117.84(13) . . ?
C12 C13 C17 121.80(13) . . ?
C14 C13 C17 120.34(13) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 C13 119.12(13) . . ?
C15 C14 H14 120.4 . . ?
C14 C15 C16 117.85(13) . . ?
C14 C15 C18 120.56(13) . . ?
C16 C15 C18 121.57(13) . . ?
N11 C16 C15 124.13(14) . . ?
N11 C16 H16 117.9 . . ?
C15 C16 H16 117.9 . . ?
C13 C17 H17 119.7 . . ?
N34 C17 C13 120.65(14) . . ?
N34 C17 H17 119.7 . . ?
C15 C18 H18 119.5 . . ?
N56 C18 C15 120.96(13) . . ?
N56 C18 H18 119.5 . . ?
C26 N21 C22 116.79(14) . . ?
N21 C22 H22 118.0 . . ?
N21 C22 C23 124.08(15) . . ?
C23 C22 H22 118.0 . . ?
C22 C23 C27 121.24(14) . . ?
C24 C23 C22 117.67(14) . . ?
C24 C23 C27 121.00(14) . . ?
C23 C24 H24 120.5 . . ?
C23 C24 C25 118.98(14) . . ?
C25 C24 H24 120.5 . . ?
C24 C25 C28 124.59(14) . . ?
C26 C25 C24 117.90(15) . . ?
C26 C25 C28 117.51(14) . . ?
N21 C26 C25 124.45(15) . . ?
N21 C26 H26 117.8 . . ?
C25 C26 H26 117.8 . . ?
C23 C27 H27 119.6 . . ?
N32 C27 C23 120.77(14) . . ?
N32 C27 H27 119.6 . . ?
C25 C28 H28 118.6 . . ?
N52 C28 C25 122.87(15) . . ?
N52 C28 H28 118.6 . . ?
H31A C31 H31B 107.0 . . ?
N32 C31 H31A 107.6 . . ?
N32 C31 H31B 107.6 . . ?
N32 C31 C43 118.79(12) . . ?
C43 C31 H31A 107.6 . . ?
C43 C31 H31B 107.6 . . ?
C27 N32 C31 120.29(13) . . ?
H33A C33 H33B 107.2 . . ?
N34 C33 H33A 107.9 . . ?
N34 C33 H33B 107.9 . . ?
N34 C33 C45 117.50(12) . . ?
C45 C33 H33A 107.9 . . ?
C45 C33 H33B 107.9 . . ?
C17 N34 C33 118.79(13) . . ?
H35A C35 H35B 108.2 . . ?
N36 C35 H35A 109.7 . . ?
N36 C35 H35B 109.7 . . ?
N36 C35 C47 109.78(12) . . ?
C47 C35 H35A 109.7 . . ?
C47 C35 H35B 109.7 . . ?
C7 N36 C35 115.48(13) . . ?
H37A C37 H37B 107.7 . . ?
C38 C37 H37A 108.8 . . ?
C38 C37 H37B 108.8 . . ?
C44 C37 H37A 108.8 . . ?
C44 C37 H37B 108.8 . . ?
C44 C37 C38 113.62(12) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
H39A C39 H39B 108.0 . . ?
C40 C39 H39A 109.4 . . ?
C40 C39 H39B 109.4 . . ?
C46 C39 H39A 109.4 . . ?
C46 C39 H39B 109.4 . . ?
C46 C39 C40 111.32(12) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
H41A C41 H41B 107.8 . . ?
C42 C41 H41A 109.0 . . ?
C42 C41 H41B 109.0 . . ?
C48 C41 H41A 109.0 . . ?
C48 C41 H41B 109.0 . . ?
C48 C41 C42 112.99(14) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C31 119.89(14) . . ?
C44 C43 C48 120.31(13) . . ?
C48 C43 C31 119.79(14) . . ?
C43 C44 C37 120.50(13) . . ?
C43 C44 C45 119.72(13) . . ?
C45 C44 C37 119.78(14) . . ?
C44 C45 C33 119.92(13) . . ?
C46 C45 C33 119.88(13) . . ?
C46 C45 C44 120.16(13) . . ?
C45 C46 C39 119.69(13) . . ?
C47 C46 C39 120.60(13) . . ?
C47 C46 C45 119.71(13) . . ?
C46 C47 C35 119.45(13) . . ?
C46 C47 C48 120.50(14) . . ?
C48 C47 C35 119.92(13) . . ?
C43 C48 C41 120.13(13) . . ?
C47 C48 C41 120.48(14) . . ?
C47 C48 C43 119.39(14) . . ?
H51A C51 H51B 108.2 . . ?
N52 C51 H51A 109.7 . . ?
N52 C51 H51B 109.7 . . ?
N52 C51 C63 109.75(12) . . ?
C63 C51 H51A 109.7 . . ?
C63 C51 H51B 109.7 . . ?
C28 N52 C51 115.58(13) . . ?
H53A C53 H53B 107.0 . . ?
N54 C53 H53A 107.5 . . ?
N54 C53 H53B 107.5 . . ?
N54 C53 C65 119.13(12) . . ?
C65 C53 H53A 107.5 . . ?
C65 C53 H53B 107.5 . . ?
C8 N54 C53 120.39(13) . . ?
H55A C55 H55B 107.2 . . ?
N56 C55 H55A 107.9 . . ?
N56 C55 H55B 107.9 . . ?
N56 C55 C67 117.73(12) . . ?
C67 C55 H55A 107.9 . . ?
C67 C55 H55B 107.9 . . ?
C18 N56 C55 119.09(13) . . ?
H57A C57 H57B 107.8 . . ?
C58 C57 H57A 109.1 . . ?
C58 C57 H57B 109.1 . . ?
C64 C57 H57A 109.1 . . ?
C64 C57 H57B 109.1 . . ?
C64 C57 C58 112.44(16) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
H59A C59 H59B 107.7 . . ?
C60 C59 H59A 108.9 . . ?
C60 C59 H59B 108.9 . . ?
C66 C59 H59A 108.9 . . ?
C66 C59 H59B 108.9 . . ?
C66 C59 C60 113.26(12) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
H61A C61 H61B 108.0 . . ?
C62 C61 H61A 109.3 . . ?
C62 C61 H61B 109.3 . . ?
C68 C61 H61A 109.3 . . ?
C68 C61 H61B 109.3 . . ?
C68 C61 C62 111.41(12) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C64 C63 C51 119.92(14) . . ?
C68 C63 C51 119.49(13) . . ?
C68 C63 C64 120.49(13) . . ?
C63 C64 C57 119.94(14) . . ?
C63 C64 C65 119.60(14) . . ?
C65 C64 C57 120.46(13) . . ?
C64 C65 C53 119.80(13) . . ?
C66 C65 C53 119.82(13) . . ?
C66 C65 C64 120.37(13) . . ?
C65 C66 C59 120.12(13) . . ?
C65 C66 C67 119.42(13) . . ?
C67 C66 C59 120.45(13) . . ?
C66 C67 C55 120.17(13) . . ?
C68 C67 C55 119.40(13) . . ?
C68 C67 C66 120.41(13) . . ?
C63 C68 C61 120.36(13) . . ?
C63 C68 C67 119.56(13) . . ?
C67 C68 C61 120.08(13) . . ?
H71A C71 H71B 107.7 . . ?
Cl72 C71 H71A 108.9 . . ?
Cl72 C71 H71B 108.9 . . ?
Cl73 C71 H71A 108.9 . . ?
Cl73 C71 H71B 108.9 . . ?
Cl73 C71 Cl72 113.55(13) . . ?
H74A C74 H74B 107.4 . . ?
Cl75 C74 H74A 108.3 . . ?
Cl75 C74 H74B 108.3 . . ?
Cl76 C74 H74A 108.3 . . ?
Cl76 C74 H74B 108.3 . . ?
Cl76 C74 Cl75 116.0(11) . . ?
C82 O81 H81 109.5 . . ?
O81 C82 H82A 109.5 . . ?
O81 C82 H82B 109.5 . . ?
O81 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C84 O83 H83 109.5 . . ?
O83 C84 H84A 109.5 . . ?
O83 C84 H84B 109.5 . . ?
O83 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C86 O85 H85 109.5 . . ?
O85 C86 H86A 109.5 . . ?
O85 C86 H86B 109.5 . . ?
O85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
H91A O91 H91B 109(4) . . ?
H93A O93 H93B 117(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
N1 C1 C3 C4 -3.4(2) . . . . ?
N1 C1 C3 C7 176.64(15) . . . . ?
C1 N1 C6 C5 0.0(2) . . . . ?
C1 C3 C4 C5 -0.2(2) . . . . ?
C1 C3 C7 N36 -161.40(16) . . . . ?
C3 C4 C5 C6 3.1(2) . . . . ?
C3 C4 C5 C8 -173.50(13) . . . . ?
C3 C7 N36 C35 176.18(13) . . . . ?
C4 C3 C7 N36 18.6(2) . . . . ?
C4 C5 C6 N1 -3.2(2) . . . . ?
C4 C5 C8 N54 172.40(14) . . . . ?
C5 C8 N54 C53 -177.67(13) . . . . ?
C6 N1 C1 C3 3.4(2) . . . . ?
C6 C5 C8 N54 -4.1(2) . . . . ?
C7 C3 C4 C5 179.85(14) . . . . ?
C8 C5 C6 N1 173.48(15) . . . . ?
N11 C12 C13 C14 4.0(2) . . . . ?
N11 C12 C13 C17 -174.74(14) . . . . ?
C12 N11 C16 C15 -2.7(2) . . . . ?
C12 C13 C14 C15 -2.0(2) . . . . ?
C12 C13 C17 N34 2.1(2) . . . . ?
C13 C14 C15 C16 -1.8(2) . . . . ?
C13 C14 C15 C18 176.41(12) . . . . ?
C13 C17 N34 C33 177.06(12) . . . . ?
C14 C13 C17 N34 -176.62(13) . . . . ?
C14 C15 C16 N11 4.5(2) . . . . ?
C14 C15 C18 N56 -178.36(13) . . . . ?
C15 C18 N56 C55 177.36(12) . . . . ?
C16 N11 C12 C13 -1.7(2) . . . . ?
C16 C15 C18 N56 -0.2(2) . . . . ?
C17 C13 C14 C15 176.73(13) . . . . ?
C18 C15 C16 N11 -173.79(14) . . . . ?
N21 C22 C23 C24 -3.2(2) . . . . ?
N21 C22 C23 C27 173.48(15) . . . . ?
C22 N21 C26 C25 2.8(3) . . . . ?
C22 C23 C24 C25 2.8(2) . . . . ?
C22 C23 C27 N32 -3.4(2) . . . . ?
C23 C24 C25 C26 0.0(2) . . . . ?
C23 C24 C25 C28 -179.25(14) . . . . ?
C23 C27 N32 C31 -178.40(14) . . . . ?
C24 C23 C27 N32 173.14(15) . . . . ?
C24 C25 C26 N21 -3.0(2) . . . . ?
C24 C25 C28 N52 23.0(2) . . . . ?
C25 C28 N52 C51 174.56(13) . . . . ?
C26 N21 C22 C23 0.4(3) . . . . ?
C26 C25 C28 N52 -156.24(16) . . . . ?
C27 C23 C24 C25 -173.81(14) . . . . ?
C28 C25 C26 N21 176.29(15) . . . . ?
C31 C43 C44 C37 7.5(2) . . . . ?
C31 C43 C44 C45 -173.02(13) . . . . ?
C31 C43 C48 C41 -5.3(2) . . . . ?
C31 C43 C48 C47 175.38(13) . . . . ?
N32 C31 C43 C44 -93.72(17) . . . . ?
N32 C31 C43 C48 87.59(18) . . . . ?
C33 C45 C46 C39 -0.64(19) . . . . ?
C33 C45 C46 C47 179.56(12) . . . . ?
N34 C33 C45 C44 93.50(16) . . . . ?
N34 C33 C45 C46 -84.41(16) . . . . ?
C35 C47 C48 C41 -3.4(2) . . . . ?
C35 C47 C48 C43 175.95(13) . . . . ?
N36 C35 C47 C46 86.31(16) . . . . ?
N36 C35 C47 C48 -89.58(16) . . . . ?
C37 C44 C45 C33 -3.28(19) . . . . ?
C37 C44 C45 C46 174.63(12) . . . . ?
C38 C37 C44 C43 -93.29(17) . . . . ?
C38 C37 C44 C45 87.26(17) . . . . ?
C39 C46 C47 C35 5.1(2) . . . . ?
C39 C46 C47 C48 -179.08(13) . . . . ?
C40 C39 C46 C45 -91.40(16) . . . . ?
C40 C39 C46 C47 88.40(16) . . . . ?
C42 C41 C48 C43 92.60(18) . . . . ?
C42 C41 C48 C47 -88.08(18) . . . . ?
C43 C31 N32 C27 1.2(2) . . . . ?
C43 C44 C45 C33 177.26(12) . . . . ?
C43 C44 C45 C46 -4.8(2) . . . . ?
C44 C43 C48 C41 176.02(13) . . . . ?
C44 C43 C48 C47 -3.3(2) . . . . ?
C44 C45 C46 C39 -178.55(12) . . . . ?
C44 C45 C46 C47 1.7(2) . . . . ?
C45 C33 N34 C17 2.69(19) . . . . ?
C45 C46 C47 C35 -175.15(13) . . . . ?
C45 C46 C47 C48 0.7(2) . . . . ?
C46 C47 C48 C41 -179.22(13) . . . . ?
C46 C47 C48 C43 0.1(2) . . . . ?
C47 C35 N36 C7 152.76(14) . . . . ?
C48 C43 C44 C37 -173.79(13) . . . . ?
C48 C43 C44 C45 5.7(2) . . . . ?
C51 C63 C64 C57 -4.1(2) . . . . ?
C51 C63 C64 C65 175.95(14) . . . . ?
C51 C63 C68 C61 5.4(2) . . . . ?
C51 C63 C68 C67 -175.34(13) . . . . ?
N52 C51 C63 C64 -89.71(17) . . . . ?
N52 C51 C63 C68 86.72(16) . . . . ?
C53 C65 C66 C59 5.6(2) . . . . ?
C53 C65 C66 C67 -174.66(13) . . . . ?
N54 C53 C65 C64 87.91(18) . . . . ?
N54 C53 C65 C66 -92.76(17) . . . . ?
C55 C67 C68 C61 -1.20(19) . . . . ?
C55 C67 C68 C63 179.56(13) . . . . ?
N56 C55 C67 C66 97.13(16) . . . . ?
N56 C55 C67 C68 -81.26(16) . . . . ?
C57 C64 C65 C53 -3.0(2) . . . . ?
C57 C64 C65 C66 177.64(14) . . . . ?
C58 C57 C64 C63 -86.83(18) . . . . ?
C58 C57 C64 C65 93.07(18) . . . . ?
C59 C66 C67 C55 -2.65(19) . . . . ?
C59 C66 C67 C68 175.72(12) . . . . ?
C60 C59 C66 C65 -92.14(16) . . . . ?
C60 C59 C66 C67 88.11(16) . . . . ?
C62 C61 C68 C63 86.22(16) . . . . ?
C62 C61 C68 C67 -93.01(16) . . . . ?
C63 C51 N52 C28 149.88(14) . . . . ?
C63 C64 C65 C53 176.87(13) . . . . ?
C63 C64 C65 C66 -2.5(2) . . . . ?
C64 C63 C68 C61 -178.16(13) . . . . ?
C64 C63 C68 C67 1.1(2) . . . . ?
C64 C65 C66 C59 -175.09(13) . . . . ?
C64 C65 C66 C67 4.7(2) . . . . ?
C65 C53 N54 C8 2.7(2) . . . . ?
C65 C66 C67 C55 177.59(13) . . . . ?
C65 C66 C67 C68 -4.0(2) . . . . ?
C66 C67 C68 C61 -179.59(12) . . . . ?
C66 C67 C68 C63 1.2(2) . . . . ?
C67 C55 N56 C18 -1.22(19) . . . . ?
C68 C63 C64 C57 179.46(14) . . . . ?
C68 C63 C64 C65 -0.4(2) . . . . ?

_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_117_4_3
_database_code_depnum_ccdc_archive 'CCDC 2334101'
loop_
_audit_author_name
_audit_author_address
Lukasz
;University of South Florida
United States of America
;
_audit_update_record             
;
2024-02-21 deposited with the CCDC.	2024-09-10 downloaded from the CCDC.
;
_audit_creation_date             2024-01-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C54 H66 N9 O6, 3(Cl), 4.764(O), 1.651(C2 H6 O S)'
_chemical_formula_sum            'C57.30 H75.90 Cl3 N9 O12.41 S1.65'
_chemical_formula_weight         1248.66
_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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.9459(6)
_cell_length_b                   15.2203(7)
_cell_length_c                   18.4006(8)
_cell_angle_alpha                67.614(3)
_cell_angle_beta                 81.558(3)
_cell_angle_gamma                68.560(3)
_cell_volume                     3602.4(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9828
_cell_measurement_temperature    107.00
_cell_measurement_theta_max      57.22
_cell_measurement_theta_min      2.60
_shelx_estimated_absorpt_T_max   0.960
_shelx_estimated_absorpt_T_min   0.921
_exptl_absorpt_coefficient_mu    2.079
_exptl_absorpt_correction_T_max  0.7379
_exptl_absorpt_correction_T_min  0.5661
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1279 before and 0.1049 after correction.
The Ratio of minimum to maximum transmission is 0.7672.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1319
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1471
_diffrn_reflns_av_unetI/netI     0.1103
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            49602
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        49.750
_diffrn_reflns_theta_max         49.750
_diffrn_reflns_theta_min         2.597
_diffrn_ambient_temperature      107.00
_diffrn_detector                 'Bruker PHOTON III CPAD area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'CPAD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture Dual Source'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Microfocus sealed X-ray tube'
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_type              'Incoatec ImuS 3.0'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4026
_reflns_number_total             7315
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.640
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.295
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     815
_refine_ls_number_reflns         7315
_refine_ls_number_restraints     1269
_refine_ls_R_factor_all          0.1968
_refine_ls_R_factor_gt           0.1361
_refine_ls_restrained_S_all      1.231
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3432
_refine_ls_wR_factor_ref         0.3934
_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. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 0.5*[Sof(Cl45)]+1*[Sof(Cl41)]+1*[Sof(Cl43)]+1*[Sof(Cl44)]+1*[Sof(Cl42)]+1*
 [Sof(Cl46)]=3 with esd of 0
 Sof(S)=Sof(O)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C2)=Sof(H2A)=Sof(H2B)=
 Sof(H2C)=FVAR(7)
 Sof(S)=Sof(O)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C2)=Sof(H2A)=Sof(H2B)=
 Sof(H2C)=FVAR(8)
 Sof(S)=Sof(O)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C2)=Sof(H2A)=Sof(H2B)=
 Sof(H2C)=FVAR(9)
 Sof(S)=Sof(O)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=Sof(C1)=Sof(H1A)=Sof(H1B)=
 Sof(H1C)=FVAR(10)
 Sof(S)=Sof(O)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C2)=Sof(H2A)=Sof(H2B)=
 Sof(H2C)=FVAR(11)
 Fixed Sof: O52(0.5) O54(0.5) O55(0.5) O56(0.5) O57(0.333333) O58(0.5)
 O59(0.333333)
6.a Secondary CH2 refined with riding coordinates:
 C21D(H21A,H21B), C23D(H23A,H23B), C25D(H25A,H25B), C27D(H27A,H27B), C29D(H29A,
 H29B), C31D(H31A,H31B), C21E(H21C,H21D), C23E(H23C,H23D), C25E(H25C,H25D),
 C27E(H27C,H27D), C29E(H29C,H29D), C31E(H31C,H31D)
6.b Me refined with riding coordinates:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C1(H1A,
 H1B,H1C), C2(H2A,H2B,H2C), C2(H2A,H2B,H2C), C1(H1A,H1B,H1C), C1(H1A,H1B,H1C),
 C2(H2A,H2B,H2C)
6.c Aromatic/amide H refined with riding coordinates:
 C3A(H3A), C5A(H5A), C7A(H7A), C3B(H3B), C5B(H5B), C7B(H7B), C3C(H3C),
 C5C(H5C), C7C(H7C), N22D(H22D), N24D(H24D), N26D(H26D), N22E(H22E), N24E(H24E),
  N26E(H26E)
6.d Idealised Me refined as rotating group:
 C1A(H1AA,H1AB,H1AC), C1B(H1BA,H1BB,H1BC), C1C(H1CA,H1CB,H1CC), C28D(H28A,H28B,
 H28C), C30D(H30A,H30B,H30C), C32D(H32A,H32B,H32C), C28E(H28D,H28E,H28F),
 C30E(H30D,H30E,H30F), C32E(H32D,H32E,H32F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
C1A C 0.3011(10) -0.0836(7) 0.9955(8) 0.139(5) Uani 1 1 d . U . . .
H1AA H 0.240891 -0.088910 1.022984 0.209 Uiso 1 1 calc R U . . .
H1AB H 0.352731 -0.113161 1.033843 0.209 Uiso 1 1 calc R U . . .
H1AC H 0.317400 -0.119907 0.958741 0.209 Uiso 1 1 calc R U . . .
N2A N 0.2893(7) 0.0247(5) 0.9513(5) 0.105(3) Uani 1 1 d . U . . .
C3A C 0.2229(8) 0.0794(7) 0.8952(7) 0.111(4) Uani 1 1 d . U . . .
H3A H 0.185178 0.048562 0.882827 0.133 Uiso 1 1 calc R U . . .
C4A C 0.2090(7) 0.1806(6) 0.8551(5) 0.081(3) Uani 1 1 d . U . . .
C5A C 0.2653(6) 0.2230(6) 0.8744(5) 0.072(2) Uani 1 1 d . U . . .
H5A H 0.254345 0.293319 0.849470 0.087 Uiso 1 1 calc R U . . .
C6A C 0.3375(6) 0.1644(6) 0.9296(5) 0.079(3) Uani 1 1 d . U . . .
C7A C 0.3470(8) 0.0641(7) 0.9688(7) 0.108(4) Uani 1 1 d . U . . .
H7A H 0.394403 0.022713 1.008261 0.129 Uiso 1 1 calc R U . . .
C8A C 0.1343(7) 0.2363(6) 0.7924(6) 0.083(3) Uani 1 1 d . U . . .
O9A O 0.0884(6) 0.1917(5) 0.7785(5) 0.135(3) Uani 1 1 d . U . . .
C10A C 0.4018(7) 0.2031(6) 0.9520(6) 0.086(3) Uani 1 1 d . U . . .
O11A O 0.4651(6) 0.1455(5) 1.0019(5) 0.130(3) Uani 1 1 d . U . . .
C1B C 0.5716(9) 0.7808(10) 0.2808(6) 0.124(4) Uani 1 1 d . U . . .
H1BA H 0.619685 0.722262 0.271014 0.186 Uiso 1 1 calc R U . . .
H1BB H 0.603821 0.823437 0.286656 0.186 Uiso 1 1 calc R U . . .
H1BC H 0.527105 0.819874 0.236564 0.186 Uiso 1 1 calc R U . . .
N2B N 0.5166(6) 0.7455(7) 0.3549(5) 0.102(2) Uani 1 1 d . U . . .
C3B C 0.4342(8) 0.7334(9) 0.3504(6) 0.104(3) Uani 1 1 d . U . . .
H3B H 0.407301 0.753911 0.300455 0.125 Uiso 1 1 calc R U . . .
C4B C 0.3880(7) 0.6921(9) 0.4166(6) 0.105(3) Uani 1 1 d . U . . .
C5B C 0.4316(7) 0.6599(9) 0.4885(6) 0.110(4) Uani 1 1 d . U . . .
H5B H 0.402019 0.628118 0.535544 0.132 Uiso 1 1 calc R U . . .
C6B C 0.5163(7) 0.6734(9) 0.4927(6) 0.103(3) Uani 1 1 d . U . . .
C7B C 0.5573(7) 0.7165(8) 0.4251(6) 0.100(3) Uani 1 1 d . U . . .
H7B H 0.615845 0.726887 0.426572 0.120 Uiso 1 1 calc R U . . .
C8B C 0.2950(8) 0.6823(11) 0.4072(7) 0.122(4) Uani 1 1 d . U . . .
O9B O 0.2585(7) 0.7240(11) 0.3411(5) 0.220(6) Uani 1 1 d . U . . .
C10B C 0.5672(8) 0.6423(10) 0.5666(6) 0.112(4) Uani 1 1 d . U . . .
O11B O 0.6352(6) 0.6695(9) 0.5656(5) 0.176(4) Uani 1 1 d . U . . .
C00C C 0.3861(6) 0.5269(6) 0.9038(5) 0.0660(18) Uani 1 1 d . U . . .
C1C C -0.1088(7) 1.1417(7) 0.7926(7) 0.104(3) Uani 1 1 d . U . . .
H1CA H -0.160522 1.183779 0.754252 0.157 Uiso 1 1 calc R U . . .
H1CB H -0.066570 1.179506 0.789366 0.157 Uiso 1 1 calc R U . . .
H1CC H -0.136527 1.123206 0.845645 0.157 Uiso 1 1 calc R U . . .
N2C N -0.0519(5) 1.0481(5) 0.7752(4) 0.0753(19) Uani 1 1 d . U . . .
C3C C -0.0867(6) 1.0149(6) 0.7333(5) 0.076(2) Uani 1 1 d . U . . .
H3C H -0.149519 1.052468 0.712289 0.092 Uiso 1 1 calc R U . . .
C4C C -0.0353(6) 0.9277(6) 0.7187(5) 0.073(2) Uani 1 1 d . U . . .
C5C C 0.0569(6) 0.8741(6) 0.7501(6) 0.078(2) Uani 1 1 d . U . . .
H5C H 0.095023 0.813722 0.741117 0.094 Uiso 1 1 calc R U . . .
C6C C 0.0923(6) 0.9097(6) 0.7943(6) 0.079(2) Uani 1 1 d . U . . .
C7C C 0.0367(6) 0.9981(6) 0.8058(6) 0.080(2) Uani 1 1 d . U . . .
H7C H 0.060887 1.023757 0.835401 0.097 Uiso 1 1 calc R U . . .
C8C C -0.0791(7) 0.8958(7) 0.6701(6) 0.090(3) Uani 1 1 d . U . . .
O9C O -0.1491(6) 0.9605(6) 0.6283(5) 0.144(3) Uani 1 1 d . U . . .
C10C C 0.1894(7) 0.8600(7) 0.8281(7) 0.096(3) Uani 1 1 d . U . . .
O11C O 0.2248(6) 0.9075(6) 0.8488(8) 0.182(5) Uani 1 1 d . U . . .
C21D C 0.0426(7) 0.3909(6) 0.6958(6) 0.088(3) Uani 1 1 d . U . . .
H21A H -0.021675 0.398620 0.720975 0.105 Uiso 1 1 calc R U . . .
H21B H 0.050622 0.352100 0.661250 0.105 Uiso 1 1 calc R U . . .
N22D N 0.1157(5) 0.3348(5) 0.7563(4) 0.085(2) Uani 1 1 d . U . . .
H22D H 0.147175 0.365781 0.768764 0.102 Uiso 1 1 calc R U . . .
C23D C -0.0857(6) 0.7673(6) 0.6268(5) 0.080(2) Uani 1 1 d . U . . .
H23A H -0.108524 0.821828 0.575798 0.096 Uiso 1 1 calc R U . . .
H23B H -0.141912 0.750626 0.656035 0.096 Uiso 1 1 calc R U . . .
N24D N -0.0429(5) 0.8035(5) 0.6719(4) 0.079(2) Uani 1 1 d . U . . .
H24D H 0.008233 0.761814 0.700584 0.095 Uiso 1 1 calc R U . . .
C25D C 0.1695(6) 0.6117(8) 0.4574(5) 0.092(3) Uani 1 1 d . U . . .
H25A H 0.186736 0.550581 0.443684 0.111 Uiso 1 1 calc R U . . .
H25B H 0.131657 0.670091 0.413564 0.111 Uiso 1 1 calc R U . . .
N26D N 0.2586(5) 0.6276(7) 0.4671(5) 0.098(2) Uani 1 1 d . U . . .
H26D H 0.286252 0.599949 0.513267 0.118 Uiso 1 1 calc R U . . .
C27D C -0.0768(6) 0.5668(7) 0.7357(5) 0.083(2) Uani 1 1 d . U . . .
H27A H -0.086156 0.621883 0.755276 0.100 Uiso 1 1 calc R U . . .
H27B H -0.043979 0.501980 0.777280 0.100 Uiso 1 1 calc R U . . .
C28D C -0.1757(7) 0.5680(9) 0.7196(6) 0.096(3) Uani 1 1 d . U . . .
H28A H -0.166769 0.512015 0.702074 0.144 Uiso 1 1 calc R U . . .
H28B H -0.208415 0.632116 0.678579 0.144 Uiso 1 1 calc R U . . .
H28C H -0.214605 0.560479 0.767861 0.144 Uiso 1 1 calc R U . . .
C29D C 0.0395(7) 0.7914(7) 0.4891(6) 0.093(3) Uani 1 1 d . U . . .
H29A H 0.103192 0.789044 0.463841 0.111 Uiso 1 1 calc R U . . .
H29B H 0.023213 0.837840 0.518557 0.111 Uiso 1 1 calc R U . . .
C30D C -0.0360(8) 0.8330(8) 0.4251(6) 0.112(4) Uani 1 1 d . U . . .
H30A H -0.017883 0.789783 0.393448 0.168 Uiso 1 1 calc R U . . .
H30B H -0.039269 0.901786 0.391167 0.168 Uiso 1 1 calc R U . . .
H30C H -0.098900 0.834092 0.449748 0.168 Uiso 1 1 calc R U . . .
C31D C 0.1793(7) 0.4109(7) 0.5670(6) 0.094(3) Uani 1 1 d . U . . .
H31A H 0.195516 0.353579 0.617563 0.113 Uiso 1 1 calc R U . . .
H31B H 0.239538 0.423534 0.543793 0.113 Uiso 1 1 calc R U . . .
C32D C 0.1379(8) 0.3815(9) 0.5112(8) 0.125(4) Uani 1 1 d . U . . .
H32A H 0.126964 0.435535 0.459476 0.187 Uiso 1 1 calc R U . . .
H32B H 0.076918 0.371544 0.532713 0.187 Uiso 1 1 calc R U . . .
H32C H 0.183551 0.318789 0.506017 0.187 Uiso 1 1 calc R U . . .
C33D C 0.0479(6) 0.4944(6) 0.6464(5) 0.0675(19) Uani 1 1 d . U . . .
C34D C -0.0133(6) 0.5800(6) 0.6623(5) 0.0666(18) Uani 1 1 d . U . . .
C35D C -0.0143(6) 0.6748(6) 0.6121(5) 0.0655(18) Uani 1 1 d . U . . .
C36D C 0.0454(6) 0.6874(6) 0.5456(5) 0.0713(19) Uani 1 1 d . U . . .
C37D C 0.1094(6) 0.5997(7) 0.5309(5) 0.0700(19) Uani 1 1 d . U . . .
C38D C 0.1106(6) 0.5039(7) 0.5825(5) 0.0704(19) Uani 1 1 d . U . . .
C21E C 0.4531(7) 0.3386(6) 0.9437(6) 0.085(3) Uani 1 1 d . U . . .
H21C H 0.520496 0.292713 0.946030 0.102 Uiso 1 1 calc R U . . .
H21D H 0.434200 0.340978 0.997026 0.102 Uiso 1 1 calc R U . . .
N22E N 0.3920(5) 0.2986(5) 0.9211(4) 0.080(2) Uani 1 1 d . U . . .
H22E H 0.347279 0.339695 0.885713 0.096 Uiso 1 1 calc R U . . .
C23E C 0.5832(7) 0.5599(8) 0.7073(5) 0.099(3) Uani 1 1 d . U . . .
H23C H 0.611082 0.610963 0.704446 0.119 Uiso 1 1 calc R U . . .
H23D H 0.636137 0.494593 0.716200 0.119 Uiso 1 1 calc R U . . .
N24E N 0.5348(6) 0.5908(8) 0.6323(5) 0.108(3) Uani 1 1 d . U . . .
H24E H 0.484161 0.574402 0.632233 0.130 Uiso 1 1 calc R U . . .
C25E C 0.3302(6) 0.7151(7) 0.8757(7) 0.102(3) Uani 1 1 d . U . . .
H25C H 0.319146 0.694169 0.933256 0.122 Uiso 1 1 calc R U . . .
H25D H 0.365890 0.762975 0.860835 0.122 Uiso 1 1 calc R U . . .
N26E N 0.2370(5) 0.7669(5) 0.8360(5) 0.098(3) Uani 1 1 d . U . . .
H26E H 0.213360 0.734427 0.817465 0.117 Uiso 1 1 calc R U . . .
C27E C 0.5735(6) 0.3604(7) 0.8054(7) 0.098(3) Uani 1 1 d . U . . .
H27C H 0.581440 0.377963 0.747821 0.118 Uiso 1 1 calc R U . . .
H27D H 0.542189 0.308387 0.825346 0.118 Uiso 1 1 calc R U . . .
C28E C 0.6738(7) 0.3156(9) 0.8430(8) 0.125(4) Uani 1 1 d . U . . .
H28D H 0.704716 0.367149 0.824510 0.188 Uiso 1 1 calc R U . . .
H28E H 0.713345 0.257684 0.827970 0.188 Uiso 1 1 calc R U . . .
H28F H 0.666854 0.293635 0.900343 0.188 Uiso 1 1 calc R U . . .
C29E C 0.4595(8) 0.7361(7) 0.7418(7) 0.116(3) Uani 1 1 d . U . . .
H29C H 0.395904 0.788914 0.739744 0.139 Uiso 1 1 calc R U . . .
H29D H 0.478471 0.738067 0.687488 0.139 Uiso 1 1 calc R U . . .
C30E C 0.5351(10) 0.7586(9) 0.7761(9) 0.156(6) Uani 1 1 d . U . . .
H30D H 0.540702 0.823770 0.741501 0.234 Uiso 1 1 calc R U . . .
H30E H 0.597591 0.705208 0.779696 0.234 Uiso 1 1 calc R U . . .
H30F H 0.514200 0.760966 0.828562 0.234 Uiso 1 1 calc R U . . .
C31E C 0.3147(6) 0.5138(8) 0.9723(5) 0.090(3) Uani 1 1 d . U . . .
H31C H 0.297585 0.453634 0.980610 0.108 Uiso 1 1 calc R U . . .
H31D H 0.255277 0.573505 0.959237 0.108 Uiso 1 1 calc R U . . .
C32E C 0.3585(8) 0.5008(11) 1.0504(6) 0.121(4) Uani 1 1 d . U . . .
H32D H 0.374422 0.560844 1.042536 0.181 Uiso 1 1 calc R U . . .
H32E H 0.416921 0.441119 1.063776 0.181 Uiso 1 1 calc R U . . .
H32F H 0.311432 0.492400 1.093260 0.181 Uiso 1 1 calc R U . . .
C33E C 0.4472(6) 0.4439(6) 0.8871(5) 0.0616(18) Uani 1 1 d . U . . .
C34E C 0.5081(6) 0.4546(6) 0.8228(5) 0.0644(18) Uani 1 1 d . U . . .
C35E C 0.5112(6) 0.5495(7) 0.7753(5) 0.0713(19) Uani 1 1 d . U . . .
C36E C 0.4521(6) 0.6342(6) 0.7913(6) 0.076(2) Uani 1 1 d . U . . .
C37E C 0.3909(6) 0.6232(6) 0.8555(6) 0.071(2) Uani 1 1 d . U . . .
Cl41 Cl 0.3706(3) 0.4881(2) 0.6371(2) 0.1183(15) Uani 0.810(3) 1 d . . P . .
Cl42 Cl 0.1013(3) 0.6318(2) 0.8251(2) 0.1032(15) Uani 0.706(3) 1 d . . P . .
Cl43 Cl -0.3350(5) 1.0683(4) 0.8231(3) 0.156(2) Uani 0.633(3) 1 d . . P . .
Cl44 Cl 0.3626(17) 0.0099(17) 0.7579(17) 0.188(10) Uani 0.194(3) 1 d . . P A 1
Cl45 Cl 0.000000 1.000000 1.000000 0.269(8) Uani 0.654(7) 2 d S . P . .
Cl46 Cl -0.1485(18) 0.9230(17) 0.9198(12) 0.266(10) Uani 0.330(4) 1 d . U P B 2
O51 O 0.2427(7) 0.4480(5) 0.7848(6) 0.151(4) Uani 1 1 d . . . . .
O52 O 0.287(3) 0.126(3) 0.637(2) 0.287(15) Uiso 0.5 1 d . . P C 1
O53 O 0.4998(15) 0.0218(15) 1.1536(12) 0.192(12) Uiso 0.60(3) 1 d . . . D 2
O54 O 0.355(4) 0.962(4) 0.342(3) 0.38(2) Uiso 0.5 1 d . U P E 2
O55 O 0.346(4) 1.056(4) 0.390(3) 0.41(2) Uiso 0.5 1 d . U P F 1
O56 O 0.128(3) 0.413(3) 0.905(2) 0.296(16) Uiso 0.5 1 d . . P G 3
O57 O 0.099(3) 0.700(3) 1.075(2) 0.195(13) Uiso 0.3333 1 d . U P H 3
O58 O 0.327(2) 1.153(2) 0.4634(18) 0.236(11) Uiso 0.5 1 d . . P I 2
O59 O 0.048(5) 0.646(5) 1.029(4) 0.31(2) Uiso 0.3333 1 d . U P J 2
S_101 S 0.2402(19) 0.831(2) 0.6099(18) 0.398(16) Uiso 0.447(15) 1 d D U P K 1
O_101 O 0.2392(15) 0.7254(17) 0.6489(13) 0.158(9) Uiso 0.447(15) 1 d D U P K 1
C1_101 C 0.333(3) 0.854(3) 0.547(3) 0.31(3) Uiso 0.447(15) 1 d D U P K 1
H1A_101 H 0.323182 0.926577 0.526438 0.461 Uiso 0.447(15) 1 calc R U P K 1
H1B_101 H 0.394306 0.816955 0.575136 0.461 Uiso 0.447(15) 1 calc R U P K 1
H1C_101 H 0.335368 0.831792 0.502946 0.461 Uiso 0.447(15) 1 calc R U P K 1
C2_101 C 0.140(2) 0.918(2) 0.558(3) 0.25(2) Uiso 0.447(15) 1 d D U P K 1
H2A_101 H 0.148097 0.983870 0.534570 0.380 Uiso 0.447(15) 1 calc R U P K 1
H2B_101 H 0.131053 0.896989 0.515546 0.380 Uiso 0.447(15) 1 calc R U P K 1
H2C_101 H 0.083810 0.921374 0.592585 0.380 Uiso 0.447(15) 1 calc R U P K 1
S_102 S 0.216(3) 0.945(3) 0.565(3) 0.43(2) Uiso 0.269(14) 1 d D U P L 2
O_102 O 0.237(5) 0.908(5) 0.651(3) 0.27(3) Uiso 0.269(14) 1 d D U P L 2
C1_102 C 0.245(3) 0.841(3) 0.536(2) 0.096(12) Uiso 0.269(14) 1 d D U P L 2
H1A_102 H 0.231919 0.864292 0.479823 0.144 Uiso 0.269(14) 1 calc R U P L 2
H1B_102 H 0.313454 0.800960 0.545502 0.144 Uiso 0.269(14) 1 calc R U P L 2
H1C_102 H 0.206234 0.799028 0.566289 0.144 Uiso 0.269(14) 1 calc R U P L 2
C2_102 C 0.304(8) 0.998(7) 0.512(5) 0.39(5) Uiso 0.269(14) 1 d D U P L 2
H2A_102 H 0.292759 1.022550 0.455661 0.586 Uiso 0.269(14) 1 calc R U P L 2
H2B_102 H 0.300201 1.054450 0.527394 0.586 Uiso 0.269(14) 1 calc R U P L 2
H2C_102 H 0.368241 0.946658 0.524422 0.586 Uiso 0.269(14) 1 calc R U P L 2
S_103 S 0.2311(16) 0.2870(19) 1.0965(15) 0.307(13) Uiso 0.433(17) 1 d D U P M 3
O_103 O 0.236(3) 0.218(3) 1.1810(17) 0.275(19) Uiso 0.433(17) 1 d D U P M 3
C1_103 C 0.170(2) 0.241(5) 1.050(3) 0.40(4) Uiso 0.433(17) 1 d D U P M 3
H1A_103 H 0.163667 0.281445 0.994176 0.606 Uiso 0.433(17) 1 calc R U P M 3
H1B_103 H 0.207467 0.170223 1.057399 0.606 Uiso 0.433(17) 1 calc R U P M 3
H1C_103 H 0.106456 0.245640 1.074318 0.606 Uiso 0.433(17) 1 calc R U P M 3
C2_103 C 0.135(3) 0.404(2) 1.079(3) 0.26(2) Uiso 0.433(17) 1 d D U P M 3
H2A_103 H 0.135342 0.446277 1.023571 0.395 Uiso 0.433(17) 1 calc R U P M 3
H2B_103 H 0.074192 0.391647 1.092958 0.395 Uiso 0.433(17) 1 calc R U P M 3
H2C_103 H 0.144205 0.438586 1.111581 0.395 Uiso 0.433(17) 1 calc R U P M 3
S_104 S 0.176(4) 0.215(5) 1.128(3) 0.42(2) Uiso 0.258(17) 1 d D U P N 1
O_104 O 0.188(8) 0.120(6) 1.111(6) 0.44(5) Uiso 0.258(17) 1 d D U P N 1
C2_104 C 0.291(7) 0.193(8) 1.159(6) 0.33(4) Uiso 0.258(17) 1 d D U P N 1
H2A_104 H 0.290075 0.250432 1.171254 0.493 Uiso 0.258(17) 1 calc R U P N 1
H2B_104 H 0.309213 0.131497 1.206200 0.493 Uiso 0.258(17) 1 calc R U P N 1
H2C_104 H 0.338610 0.183858 1.117192 0.493 Uiso 0.258(17) 1 calc R U P N 1
C1_104 C 0.178(6) 0.309(5) 1.033(4) 0.25(3) Uiso 0.258(17) 1 d D U P N 1
H1A_104 H 0.169855 0.372084 1.039765 0.369 Uiso 0.258(17) 1 calc R U P N 1
H1B_104 H 0.238914 0.286437 1.006982 0.369 Uiso 0.258(17) 1 calc R U P N 1
H1C_104 H 0.124714 0.319003 1.001840 0.369 Uiso 0.258(17) 1 calc R U P N 1
S_105 S 0.091(3) 0.730(3) 1.000(2) 0.327(18) Uiso 0.243(10) 1 d D U P O 1
O_105 O 0.141(3) 0.784(3) 1.023(2) 0.166(16) Uiso 0.243(10) 1 d D U P O 1
C1_105 C 0.047(4) 0.657(3) 1.084(3) 0.126(17) Uiso 0.243(10) 1 d D U P O 1
H1A_105 H 0.013392 0.620834 1.069970 0.189 Uiso 0.243(10) 1 calc R U P O 1
H1B_105 H 0.100114 0.607518 1.119376 0.189 Uiso 0.243(10) 1 calc R U P O 1
H1C_105 H 0.001615 0.700049 1.111166 0.189 Uiso 0.243(10) 1 calc R U P O 1
C2_105 C -0.023(4) 0.819(5) 0.961(5) 0.31(3) Uiso 0.243(10) 1 d D U P O 1
H2A_105 H -0.057490 0.785001 0.945398 0.460 Uiso 0.243(10) 1 calc R U P O 1
H2B_105 H -0.060318 0.844663 1.001419 0.460 Uiso 0.243(10) 1 calc R U P O 1
H2C_105 H -0.013701 0.874493 0.915313 0.460 Uiso 0.243(10) 1 calc R U P O 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C1A N2A 1.489(12) . ?
N2A C3A 1.336(12) . ?
N2A C7A 1.347(11) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.381(12) . ?
C4A C5A 1.382(11) . ?
C4A C8A 1.496(12) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.386(11) . ?
C6A C7A 1.379(12) . ?
C6A C10A 1.468(12) . ?
C7A H7A 0.9500 . ?
C8A O9A 1.233(10) . ?
C8A N22D 1.325(10) . ?
C10A O11A 1.242(10) . ?
C10A N22E 1.304(10) . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?
C1B N2B 1.502(12) . ?
N2B C3B 1.329(13) . ?
N2B C7B 1.355(12) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.357(13) . ?
C4B C5B 1.394(12) . ?
C4B C8B 1.493(14) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.371(12) . ?
C6B C7B 1.343(13) . ?
C6B C10B 1.485(14) . ?
C7B H7B 0.9500 . ?
C8B O9B 1.239(12) . ?
C8B N26D 1.288(13) . ?
C10B O11B 1.225(12) . ?
C10B N24E 1.302(12) . ?
C00C C31E 1.528(12) . ?
C00C C33E 1.376(11) . ?
C00C C37E 1.417(12) . ?
C1C H1CA 0.9800 . ?
C1C H1CB 0.9800 . ?
C1C H1CC 0.9800 . ?
C1C N2C 1.496(11) . ?
N2C C3C 1.316(10) . ?
N2C C7C 1.343(10) . ?
C3C H3C 0.9500 . ?
C3C C4C 1.375(11) . ?
C4C C5C 1.398(11) . ?
C4C C8C 1.482(13) . ?
C5C H5C 0.9500 . ?
C5C C6C 1.380(11) . ?
C6C C7C 1.376(11) . ?
C6C C10C 1.473(12) . ?
C7C H7C 0.9500 . ?
C8C O9C 1.250(11) . ?
C8C N24D 1.296(11) . ?
C10C O11C 1.223(10) . ?
C10C N26E 1.293(10) . ?
C21D H21A 0.9900 . ?
C21D H21B 0.9900 . ?
C21D N22D 1.452(10) . ?
C21D C33D 1.515(12) . ?
N22D H22D 0.8800 . ?
C23D H23A 0.9900 . ?
C23D H23B 0.9900 . ?
C23D N24D 1.470(10) . ?
C23D C35D 1.517(12) . ?
N24D H24D 0.8800 . ?
C25D H25A 0.9900 . ?
C25D H25B 0.9900 . ?
C25D N26D 1.483(11) . ?
C25D C37D 1.499(12) . ?
N26D H26D 0.8800 . ?
C27D H27A 0.9900 . ?
C27D H27B 0.9900 . ?
C27D C28D 1.543(12) . ?
C27D C34D 1.523(12) . ?
C28D H28A 0.9800 . ?
C28D H28B 0.9800 . ?
C28D H28C 0.9800 . ?
C29D H29A 0.9900 . ?
C29D H29B 0.9900 . ?
C29D C30D 1.536(13) . ?
C29D C36D 1.507(12) . ?
C30D H30A 0.9800 . ?
C30D H30B 0.9800 . ?
C30D H30C 0.9800 . ?
C31D H31A 0.9900 . ?
C31D H31B 0.9900 . ?
C31D C32D 1.540(12) . ?
C31D C38D 1.516(12) . ?
C32D H32A 0.9800 . ?
C32D H32B 0.9800 . ?
C32D H32C 0.9800 . ?
C33D C34D 1.400(12) . ?
C33D C38D 1.388(12) . ?
C34D C35D 1.382(11) . ?
C35D C36D 1.398(12) . ?
C36D C37D 1.426(12) . ?
C37D C38D 1.400(12) . ?
C21E H21C 0.9900 . ?
C21E H21D 0.9900 . ?
C21E N22E 1.445(10) . ?
C21E C33E 1.521(12) . ?
N22E H22E 0.8800 . ?
C23E H23C 0.9900 . ?
C23E H23D 0.9900 . ?
C23E N24E 1.482(11) . ?
C23E C35E 1.525(13) . ?
N24E H24E 0.8800 . ?
C25E H25C 0.9900 . ?
C25E H25D 0.9900 . ?
C25E N26E 1.468(11) . ?
C25E C37E 1.513(12) . ?
N26E H26E 0.8800 . ?
C27E H27C 0.9900 . ?
C27E H27D 0.9900 . ?
C27E C28E 1.544(13) . ?
C27E C34E 1.532(12) . ?
C28E H28D 0.9800 . ?
C28E H28E 0.9800 . ?
C28E H28F 0.9800 . ?
C29E H29C 0.9900 . ?
C29E H29D 0.9900 . ?
C29E C30E 1.565(15) . ?
C29E C36E 1.505(13) . ?
C30E H30D 0.9800 . ?
C30E H30E 0.9800 . ?
C30E H30F 0.9800 . ?
C31E H31C 0.9900 . ?
C31E H31D 0.9900 . ?
C31E C32E 1.580(13) . ?
C32E H32D 0.9800 . ?
C32E H32E 0.9800 . ?
C32E H32F 0.9800 . ?
C33E C34E 1.378(11) . ?
C34E C35E 1.389(12) . ?
C35E C36E 1.382(12) . ?
C36E C37E 1.381(12) . ?
S_101 O_101 1.495(18) . ?
S_101 C1_101 1.727(19) . ?
S_101 C2_101 1.708(19) . ?
C1_101 H1A_101 0.9800 . ?
C1_101 H1B_101 0.9800 . ?
C1_101 H1C_101 0.9800 . ?
C2_101 H2A_101 0.9800 . ?
C2_101 H2B_101 0.9800 . ?
C2_101 H2C_101 0.9800 . ?
S_102 O_102 1.51(2) . ?
S_102 C1_102 1.74(2) . ?
S_102 C2_102 1.77(2) . ?
C1_102 H1A_102 0.9800 . ?
C1_102 H1B_102 0.9800 . ?
C1_102 H1C_102 0.9800 . ?
C2_102 H2A_102 0.9800 . ?
C2_102 H2B_102 0.9800 . ?
C2_102 H2C_102 0.9800 . ?
S_103 O_103 1.502(19) . ?
S_103 C1_103 1.78(2) . ?
S_103 C2_103 1.776(19) . ?
C1_103 H1A_103 0.9800 . ?
C1_103 H1B_103 0.9800 . ?
C1_103 H1C_103 0.9800 . ?
C2_103 H2A_103 0.9800 . ?
C2_103 H2B_103 0.9800 . ?
C2_103 H2C_103 0.9800 . ?
S_104 O_104 1.52(2) . ?
S_104 C2_104 1.77(2) . ?
S_104 C1_104 1.78(2) . ?
C2_104 H2A_104 0.9800 . ?
C2_104 H2B_104 0.9800 . ?
C2_104 H2C_104 0.9800 . ?
C1_104 H1A_104 0.9800 . ?
C1_104 H1B_104 0.9800 . ?
C1_104 H1C_104 0.9800 . ?
S_105 O_105 1.48(2) . ?
S_105 C1_105 1.74(2) . ?
S_105 C2_105 1.78(2) . ?
C1_105 H1A_105 0.9800 . ?
C1_105 H1B_105 0.9800 . ?
C1_105 H1C_105 0.9800 . ?
C2_105 H2A_105 0.9800 . ?
C2_105 H2B_105 0.9800 . ?
C2_105 H2C_105 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
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
N2A C1A H1AA 109.5 . . ?
N2A C1A H1AB 109.5 . . ?
N2A C1A H1AC 109.5 . . ?
C3A N2A C1A 119.4(8) . . ?
C3A N2A C7A 122.0(8) . . ?
C7A N2A C1A 118.6(8) . . ?
N2A C3A H3A 119.9 . . ?
N2A C3A C4A 120.2(9) . . ?
C4A C3A H3A 119.9 . . ?
C3A C4A C5A 118.4(8) . . ?
C3A C4A C8A 117.0(8) . . ?
C5A C4A C8A 124.6(8) . . ?
C4A C5A H5A 119.5 . . ?
C4A C5A C6A 120.9(8) . . ?
C6A C5A H5A 119.5 . . ?
C5A C6A C10A 124.3(7) . . ?
C7A C6A C5A 118.0(8) . . ?
C7A C6A C10A 117.6(8) . . ?
N2A C7A C6A 120.3(8) . . ?
N2A C7A H7A 119.9 . . ?
C6A C7A H7A 119.9 . . ?
O9A C8A C4A 120.0(8) . . ?
O9A C8A N22D 121.8(8) . . ?
N22D C8A C4A 118.1(8) . . ?
O11A C10A C6A 120.4(8) . . ?
O11A C10A N22E 119.0(8) . . ?
N22E C10A C6A 120.6(7) . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
N2B C1B H1BA 109.5 . . ?
N2B C1B H1BB 109.5 . . ?
N2B C1B H1BC 109.5 . . ?
C3B N2B C1B 119.5(9) . . ?
C3B N2B C7B 121.3(9) . . ?
C7B N2B C1B 118.9(9) . . ?
N2B C3B H3B 119.7 . . ?
N2B C3B C4B 120.6(10) . . ?
C4B C3B H3B 119.7 . . ?
C3B C4B C5B 117.8(9) . . ?
C3B C4B C8B 117.7(9) . . ?
C5B C4B C8B 124.4(9) . . ?
C4B C5B H5B 119.4 . . ?
C6B C5B C4B 121.2(9) . . ?
C6B C5B H5B 119.4 . . ?
C5B C6B C10B 124.8(10) . . ?
C7B C6B C5B 118.0(9) . . ?
C7B C6B C10B 117.2(9) . . ?
N2B C7B H7B 119.4 . . ?
C6B C7B N2B 121.1(10) . . ?
C6B C7B H7B 119.4 . . ?
O9B C8B C4B 118.1(11) . . ?
O9B C8B N26D 123.1(10) . . ?
N26D C8B C4B 118.8(9) . . ?
O11B C10B C6B 120.1(10) . . ?
O11B C10B N24E 121.2(10) . . ?
N24E C10B C6B 118.6(9) . . ?
C33E C00C C31E 119.9(8) . . ?
C33E C00C C37E 118.3(8) . . ?
C37E C00C C31E 121.8(8) . . ?
H1CA C1C H1CB 109.5 . . ?
H1CA C1C H1CC 109.5 . . ?
H1CB C1C H1CC 109.5 . . ?
N2C C1C H1CA 109.5 . . ?
N2C C1C H1CB 109.5 . . ?
N2C C1C H1CC 109.5 . . ?
C3C N2C C1C 122.2(7) . . ?
C3C N2C C7C 121.2(7) . . ?
C7C N2C C1C 116.6(8) . . ?
N2C C3C H3C 118.9 . . ?
N2C C3C C4C 122.2(8) . . ?
C4C C3C H3C 118.9 . . ?
C3C C4C C5C 117.6(8) . . ?
C3C C4C C8C 119.0(8) . . ?
C5C C4C C8C 123.4(8) . . ?
C4C C5C H5C 120.2 . . ?
C6C C5C C4C 119.5(8) . . ?
C6C C5C H5C 120.2 . . ?
C5C C6C C10C 123.4(8) . . ?
C7C C6C C5C 119.5(8) . . ?
C7C C6C C10C 117.1(8) . . ?
N2C C7C C6C 120.0(8) . . ?
N2C C7C H7C 120.0 . . ?
C6C C7C H7C 120.0 . . ?
O9C C8C C4C 117.7(8) . . ?
O9C C8C N24D 123.1(9) . . ?
N24D C8C C4C 119.1(8) . . ?
O11C C10C C6C 119.4(8) . . ?
O11C C10C N26E 120.2(8) . . ?
N26E C10C C6C 120.4(8) . . ?
H21A C21D H21B 107.9 . . ?
N22D C21D H21A 109.1 . . ?
N22D C21D H21B 109.1 . . ?
N22D C21D C33D 112.4(7) . . ?
C33D C21D H21A 109.1 . . ?
C33D C21D H21B 109.1 . . ?
C8A N22D C21D 119.2(7) . . ?
C8A N22D H22D 120.4 . . ?
C21D N22D H22D 120.4 . . ?
H23A C23D H23B 107.9 . . ?
N24D C23D H23A 109.3 . . ?
N24D C23D H23B 109.3 . . ?
N24D C23D C35D 111.8(6) . . ?
C35D C23D H23A 109.3 . . ?
C35D C23D H23B 109.2 . . ?
C8C N24D C23D 121.2(7) . . ?
C8C N24D H24D 119.4 . . ?
C23D N24D H24D 119.4 . . ?
H25A C25D H25B 108.0 . . ?
N26D C25D H25A 109.3 . . ?
N26D C25D H25B 109.3 . . ?
N26D C25D C37D 111.5(7) . . ?
C37D C25D H25A 109.3 . . ?
C37D C25D H25B 109.3 . . ?
C8B N26D C25D 119.3(8) . . ?
C8B N26D H26D 120.3 . . ?
C25D N26D H26D 120.3 . . ?
H27A C27D H27B 107.9 . . ?
C28D C27D H27A 109.2 . . ?
C28D C27D H27B 109.2 . . ?
C34D C27D H27A 109.2 . . ?
C34D C27D H27B 109.2 . . ?
C34D C27D C28D 112.0(7) . . ?
C27D C28D H28A 109.5 . . ?
C27D C28D H28B 109.5 . . ?
C27D C28D H28C 109.5 . . ?
H28A C28D H28B 109.5 . . ?
H28A C28D H28C 109.5 . . ?
H28B C28D H28C 109.5 . . ?
H29A C29D H29B 107.9 . . ?
C30D C29D H29A 109.1 . . ?
C30D C29D H29B 109.1 . . ?
C36D C29D H29A 109.1 . . ?
C36D C29D H29B 109.1 . . ?
C36D C29D C30D 112.4(7) . . ?
C29D C30D H30A 109.5 . . ?
C29D C30D H30B 109.5 . . ?
C29D C30D H30C 109.5 . . ?
H30A C30D H30B 109.5 . . ?
H30A C30D H30C 109.5 . . ?
H30B C30D H30C 109.5 . . ?
H31A C31D H31B 107.8 . . ?
C32D C31D H31A 109.0 . . ?
C32D C31D H31B 109.0 . . ?
C38D C31D H31A 109.0 . . ?
C38D C31D H31B 109.0 . . ?
C38D C31D C32D 113.1(7) . . ?
C31D C32D H32A 109.5 . . ?
C31D C32D H32B 109.5 . . ?
C31D C32D H32C 109.5 . . ?
H32A C32D H32B 109.5 . . ?
H32A C32D H32C 109.5 . . ?
H32B C32D H32C 109.5 . . ?
C34D C33D C21D 120.4(9) . . ?
C38D C33D C21D 119.0(9) . . ?
C38D C33D C34D 120.5(8) . . ?
C33D C34D C27D 119.3(8) . . ?
C35D C34D C27D 121.0(8) . . ?
C35D C34D C33D 119.7(9) . . ?
C34D C35D C23D 119.3(8) . . ?
C34D C35D C36D 121.3(8) . . ?
C36D C35D C23D 119.3(8) . . ?
C35D C36D C29D 120.6(9) . . ?
C35D C36D C37D 118.6(8) . . ?
C37D C36D C29D 120.7(9) . . ?
C36D C37D C25D 119.4(8) . . ?
C38D C37D C25D 120.8(9) . . ?
C38D C37D C36D 119.7(9) . . ?
C33D C38D C31D 120.4(8) . . ?
C33D C38D C37D 120.1(8) . . ?
C37D C38D C31D 119.5(9) . . ?
H21C C21E H21D 107.8 . . ?
N22E C21E H21C 109.1 . . ?
N22E C21E H21D 109.1 . . ?
N22E C21E C33E 112.5(7) . . ?
C33E C21E H21C 109.1 . . ?
C33E C21E H21D 109.1 . . ?
C10A N22E C21E 121.4(7) . . ?
C10A N22E H22E 119.3 . . ?
C21E N22E H22E 119.3 . . ?
H23C C23E H23D 108.2 . . ?
N24E C23E H23C 109.7 . . ?
N24E C23E H23D 109.7 . . ?
N24E C23E C35E 110.0(7) . . ?
C35E C23E H23C 109.7 . . ?
C35E C23E H23D 109.7 . . ?
C10B N24E C23E 120.0(8) . . ?
C10B N24E H24E 120.0 . . ?
C23E N24E H24E 120.0 . . ?
H25C C25E H25D 107.8 . . ?
N26E C25E H25C 109.0 . . ?
N26E C25E H25D 109.0 . . ?
N26E C25E C37E 112.9(7) . . ?
C37E C25E H25C 109.0 . . ?
C37E C25E H25D 109.0 . . ?
C10C N26E C25E 120.2(7) . . ?
C10C N26E H26E 119.9 . . ?
C25E N26E H26E 119.9 . . ?
H27C C27E H27D 107.8 . . ?
C28E C27E H27C 109.0 . . ?
C28E C27E H27D 109.0 . . ?
C34E C27E H27C 109.0 . . ?
C34E C27E H27D 109.0 . . ?
C34E C27E C28E 113.1(7) . . ?
C27E C28E H28D 109.5 . . ?
C27E C28E H28E 109.5 . . ?
C27E C28E H28F 109.5 . . ?
H28D C28E H28E 109.5 . . ?
H28D C28E H28F 109.5 . . ?
H28E C28E H28F 109.5 . . ?
H29C C29E H29D 108.0 . . ?
C30E C29E H29C 109.4 . . ?
C30E C29E H29D 109.4 . . ?
C36E C29E H29C 109.4 . . ?
C36E C29E H29D 109.4 . . ?
C36E C29E C30E 111.1(8) . . ?
C29E C30E H30D 109.5 . . ?
C29E C30E H30E 109.5 . . ?
C29E C30E H30F 109.5 . . ?
H30D C30E H30E 109.5 . . ?
H30D C30E H30F 109.5 . . ?
H30E C30E H30F 109.5 . . ?
C00C C31E H31C 109.4 . . ?
C00C C31E H31D 109.4 . . ?
C00C C31E C32E 111.2(7) . . ?
H31C C31E H31D 108.0 . . ?
C32E C31E H31C 109.4 . . ?
C32E C31E H31D 109.4 . . ?
C31E C32E H32D 109.5 . . ?
C31E C32E H32E 109.5 . . ?
C31E C32E H32F 109.5 . . ?
H32D C32E H32E 109.5 . . ?
H32D C32E H32F 109.5 . . ?
H32E C32E H32F 109.5 . . ?
C00C C33E C21E 119.5(9) . . ?
C00C C33E C34E 120.9(8) . . ?
C34E C33E C21E 119.5(8) . . ?
C33E C34E C27E 119.2(8) . . ?
C33E C34E C35E 120.3(8) . . ?
C35E C34E C27E 120.5(9) . . ?
C34E C35E C23E 119.9(8) . . ?
C36E C35E C23E 119.8(9) . . ?
C36E C35E C34E 120.3(9) . . ?
C35E C36E C29E 119.8(10) . . ?
C37E C36E C29E 120.8(9) . . ?
C37E C36E C35E 119.2(8) . . ?
C00C C37E C25E 119.7(9) . . ?
C36E C37E C00C 121.0(8) . . ?
C36E C37E C25E 119.3(9) . . ?
O_101 S_101 C1_101 120(2) . . ?
O_101 S_101 C2_101 116(2) . . ?
C2_101 S_101 C1_101 103(2) . . ?
S_101 C1_101 H1A_101 109.5 . . ?
S_101 C1_101 H1B_101 109.5 . . ?
S_101 C1_101 H1C_101 109.5 . . ?
H1A_101 C1_101 H1B_101 109.5 . . ?
H1A_101 C1_101 H1C_101 109.5 . . ?
H1B_101 C1_101 H1C_101 109.5 . . ?
S_101 C2_101 H2A_101 109.5 . . ?
S_101 C2_101 H2B_101 109.5 . . ?
S_101 C2_101 H2C_101 109.5 . . ?
H2A_101 C2_101 H2B_101 109.5 . . ?
H2A_101 C2_101 H2C_101 109.5 . . ?
H2B_101 C2_101 H2C_101 109.5 . . ?
O_102 S_102 C1_102 109(3) . . ?
O_102 S_102 C2_102 108(3) . . ?
C1_102 S_102 C2_102 101(2) . . ?
S_102 C1_102 H1A_102 109.5 . . ?
S_102 C1_102 H1B_102 109.5 . . ?
S_102 C1_102 H1C_102 109.5 . . ?
H1A_102 C1_102 H1B_102 109.5 . . ?
H1A_102 C1_102 H1C_102 109.5 . . ?
H1B_102 C1_102 H1C_102 109.5 . . ?
S_102 C2_102 H2A_102 109.5 . . ?
S_102 C2_102 H2B_102 109.5 . . ?
S_102 C2_102 H2C_102 109.5 . . ?
H2A_102 C2_102 H2B_102 109.5 . . ?
H2A_102 C2_102 H2C_102 109.5 . . ?
H2B_102 C2_102 H2C_102 109.5 . . ?
O_103 S_103 C1_103 103(2) . . ?
O_103 S_103 C2_103 112(2) . . ?
C2_103 S_103 C1_103 93.2(18) . . ?
S_103 C1_103 H1A_103 109.5 . . ?
S_103 C1_103 H1B_103 109.5 . . ?
S_103 C1_103 H1C_103 109.5 . . ?
H1A_103 C1_103 H1B_103 109.5 . . ?
H1A_103 C1_103 H1C_103 109.5 . . ?
H1B_103 C1_103 H1C_103 109.5 . . ?
S_103 C2_103 H2A_103 109.5 . . ?
S_103 C2_103 H2B_103 109.5 . . ?
S_103 C2_103 H2C_103 109.5 . . ?
H2A_103 C2_103 H2B_103 109.5 . . ?
H2A_103 C2_103 H2C_103 109.5 . . ?
H2B_103 C2_103 H2C_103 109.5 . . ?
O_104 S_104 C2_104 104(3) . . ?
O_104 S_104 C1_104 105(3) . . ?
C2_104 S_104 C1_104 98(2) . . ?
S_104 C2_104 H2A_104 109.5 . . ?
S_104 C2_104 H2B_104 109.5 . . ?
S_104 C2_104 H2C_104 109.5 . . ?
H2A_104 C2_104 H2B_104 109.5 . . ?
H2A_104 C2_104 H2C_104 109.5 . . ?
H2B_104 C2_104 H2C_104 109.5 . . ?
S_104 C1_104 H1A_104 109.5 . . ?
S_104 C1_104 H1B_104 109.5 . . ?
S_104 C1_104 H1C_104 109.5 . . ?
H1A_104 C1_104 H1B_104 109.5 . . ?
H1A_104 C1_104 H1C_104 109.5 . . ?
H1B_104 C1_104 H1C_104 109.5 . . ?
O_105 S_105 C1_105 109(2) . . ?
O_105 S_105 C2_105 108(3) . . ?
C1_105 S_105 C2_105 96(2) . . ?
S_105 C1_105 H1A_105 109.5 . . ?
S_105 C1_105 H1B_105 109.5 . . ?
S_105 C1_105 H1C_105 109.5 . . ?
H1A_105 C1_105 H1B_105 109.5 . . ?
H1A_105 C1_105 H1C_105 109.5 . . ?
H1B_105 C1_105 H1C_105 109.5 . . ?
S_105 C2_105 H2A_105 109.5 . . ?
S_105 C2_105 H2B_105 109.5 . . ?
S_105 C2_105 H2C_105 109.5 . . ?
H2A_105 C2_105 H2B_105 109.5 . . ?
H2A_105 C2_105 H2C_105 109.5 . . ?
H2B_105 C2_105 H2C_105 109.5 . . ?

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
C1A N2A C3A C4A 178.1(12) . . . . ?
C1A N2A C7A C6A -179.4(11) . . . . ?
N2A C3A C4A C5A 0.2(17) . . . . ?
N2A C3A C4A C8A 179.2(10) . . . . ?
C3A N2A C7A C6A 1.4(18) . . . . ?
C3A C4A C5A C6A 3.4(15) . . . . ?
C3A C4A C8A O9A 0.0(16) . . . . ?
C3A C4A C8A N22D 176.1(10) . . . . ?
C4A C5A C6A C7A -4.6(15) . . . . ?
C4A C5A C6A C10A 178.5(9) . . . . ?
C4A C8A N22D C21D -179.3(9) . . . . ?
C5A C4A C8A O9A 178.9(10) . . . . ?
C5A C4A C8A N22D -4.9(15) . . . . ?
C5A C6A C7A N2A 2.2(17) . . . . ?
C5A C6A C10A O11A -179.8(10) . . . . ?
C5A C6A C10A N22E 1.8(16) . . . . ?
C6A C10A N22E C21E 178.5(9) . . . . ?
C7A N2A C3A C4A -2.6(19) . . . . ?
C7A C6A C10A O11A 3.2(16) . . . . ?
C7A C6A C10A N22E -175.2(10) . . . . ?
C8A C4A C5A C6A -175.5(9) . . . . ?
O9A C8A N22D C21D -3.2(16) . . . . ?
C10A C6A C7A N2A 179.4(10) . . . . ?
O11A C10A N22E C21E 0.1(16) . . . . ?
C1B N2B C3B C4B 173.4(11) . . . . ?
C1B N2B C7B C6B -172.2(11) . . . . ?
N2B C3B C4B C5B -2.1(18) . . . . ?
N2B C3B C4B C8B 179.1(12) . . . . ?
C3B N2B C7B C6B 0.9(17) . . . . ?
C3B C4B C5B C6B 2.7(19) . . . . ?
C3B C4B C8B O9B -9(2) . . . . ?
C3B C4B C8B N26D 167.7(12) . . . . ?
C4B C5B C6B C7B -1.5(19) . . . . ?
C4B C5B C6B C10B 179.5(12) . . . . ?
C4B C8B N26D C25D -176.0(10) . . . . ?
C5B C4B C8B O9B 171.9(14) . . . . ?
C5B C4B C8B N26D -11(2) . . . . ?
C5B C6B C7B N2B -0.3(18) . . . . ?
C5B C6B C10B O11B -170.1(14) . . . . ?
C5B C6B C10B N24E 6(2) . . . . ?
C6B C10B N24E C23E -179.1(10) . . . . ?
C7B N2B C3B C4B 0.4(18) . . . . ?
C7B C6B C10B O11B 10.9(19) . . . . ?
C7B C6B C10B N24E -172.8(12) . . . . ?
C8B C4B C5B C6B -178.6(12) . . . . ?
O9B C8B N26D C25D 1(2) . . . . ?
C10B C6B C7B N2B 178.8(11) . . . . ?
O11B C10B N24E C23E -2.9(19) . . . . ?
C00C C33E C34E C27E -178.9(7) . . . . ?
C00C C33E C34E C35E 2.3(11) . . . . ?
C1C N2C C3C C4C -178.5(9) . . . . ?
C1C N2C C7C C6C 178.1(9) . . . . ?
N2C C3C C4C C5C -0.2(14) . . . . ?
N2C C3C C4C C8C -179.3(9) . . . . ?
C3C N2C C7C C6C -0.8(14) . . . . ?
C3C C4C C5C C6C 0.4(14) . . . . ?
C3C C4C C8C O9C 17.7(15) . . . . ?
C3C C4C C8C N24D -163.2(9) . . . . ?
C4C C5C C6C C7C -0.9(14) . . . . ?
C4C C5C C6C C10C -178.4(9) . . . . ?
C4C C8C N24D C23D 178.0(8) . . . . ?
C5C C4C C8C O9C -161.4(10) . . . . ?
C5C C4C C8C N24D 17.7(15) . . . . ?
C5C C6C C7C N2C 1.1(15) . . . . ?
C5C C6C C10C O11C 161.5(12) . . . . ?
C5C C6C C10C N26E -18.6(17) . . . . ?
C6C C10C N26E C25E -174.8(10) . . . . ?
C7C N2C C3C C4C 0.4(14) . . . . ?
C7C C6C C10C O11C -16.1(17) . . . . ?
C7C C6C C10C N26E 163.8(10) . . . . ?
C8C C4C C5C C6C 179.6(9) . . . . ?
O9C C8C N24D C23D -3.0(16) . . . . ?
C10C C6C C7C N2C 178.8(9) . . . . ?
O11C C10C N26E C25E 5.0(18) . . . . ?
C21D C33D C34D C27D 7.4(10) . . . . ?
C21D C33D C34D C35D -173.6(7) . . . . ?
C21D C33D C38D C31D -5.6(10) . . . . ?
C21D C33D C38D C37D 173.0(7) . . . . ?
N22D C21D C33D C34D -98.3(9) . . . . ?
N22D C21D C33D C38D 85.2(10) . . . . ?
C23D C35D C36D C29D 0.2(11) . . . . ?
C23D C35D C36D C37D -177.4(7) . . . . ?
N24D C23D C35D C34D 95.5(9) . . . . ?
N24D C23D C35D C36D -88.1(9) . . . . ?
C25D C37D C38D C31D 4.7(10) . . . . ?
C25D C37D C38D C33D -173.9(7) . . . . ?
N26D C25D C37D C36D 83.7(9) . . . . ?
N26D C25D C37D C38D -100.5(9) . . . . ?
C27D C34D C35D C23D -5.1(10) . . . . ?
C27D C34D C35D C36D 178.5(7) . . . . ?
C28D C27D C34D C33D -90.4(9) . . . . ?
C28D C27D C34D C35D 90.5(10) . . . . ?
C29D C36D C37D C25D -1.4(11) . . . . ?
C29D C36D C37D C38D -177.3(7) . . . . ?
C30D C29D C36D C35D -87.8(11) . . . . ?
C30D C29D C36D C37D 89.8(10) . . . . ?
C32D C31D C38D C33D 92.0(11) . . . . ?
C32D C31D C38D C37D -86.5(11) . . . . ?
C33D C21D N22D C8A -165.1(9) . . . . ?
C33D C34D C35D C23D 175.8(6) . . . . ?
C33D C34D C35D C36D -0.5(11) . . . . ?
C34D C33D C38D C31D 177.9(7) . . . . ?
C34D C33D C38D C37D -3.6(10) . . . . ?
C34D C35D C36D C29D 176.6(7) . . . . ?
C34D C35D C36D C37D -1.1(11) . . . . ?
C35D C23D N24D C8C 158.4(9) . . . . ?
C35D C36D C37D C25D 176.3(7) . . . . ?
C35D C36D C37D C38D 0.4(11) . . . . ?
C36D C37D C38D C31D -179.5(7) . . . . ?
C36D C37D C38D C33D 1.9(11) . . . . ?
C37D C25D N26D C8B -148.6(11) . . . . ?
C38D C33D C34D C27D -176.2(7) . . . . ?
C38D C33D C34D C35D 2.9(10) . . . . ?
C21E C33E C34E C27E 6.0(10) . . . . ?
C21E C33E C34E C35E -172.8(7) . . . . ?
N22E C21E C33E C00C 95.9(10) . . . . ?
N22E C21E C33E C34E -88.9(10) . . . . ?
C23E C35E C36E C29E -0.4(11) . . . . ?
C23E C35E C36E C37E -176.6(7) . . . . ?
N24E C23E C35E C34E 100.1(10) . . . . ?
N24E C23E C35E C36E -82.5(10) . . . . ?
N26E C25E C37E C00C -92.7(11) . . . . ?
N26E C25E C37E C36E 89.1(11) . . . . ?
C27E C34E C35E C23E -2.5(11) . . . . ?
C27E C34E C35E C36E -179.9(7) . . . . ?
C28E C27E C34E C33E -92.5(11) . . . . ?
C28E C27E C34E C35E 86.3(11) . . . . ?
C29E C36E C37E C00C -177.8(7) . . . . ?
C29E C36E C37E C25E 0.4(11) . . . . ?
C30E C29E C36E C35E -89.3(13) . . . . ?
C30E C29E C36E C37E 86.9(12) . . . . ?
C31E C00C C33E C21E -8.8(10) . . . . ?
C31E C00C C33E C34E 176.1(7) . . . . ?
C31E C00C C37E C25E 5.4(11) . . . . ?
C31E C00C C37E C36E -176.4(7) . . . . ?
C33E C00C C31E C32E 92.5(10) . . . . ?
C33E C00C C37E C25E -175.5(7) . . . . ?
C33E C00C C37E C36E 2.7(11) . . . . ?
C33E C21E N22E C10A 165.4(9) . . . . ?
C33E C34E C35E C23E 176.3(7) . . . . ?
C33E C34E C35E C36E -1.1(11) . . . . ?
C34E C35E C36E C29E 177.1(7) . . . . ?
C34E C35E C36E C37E 0.8(11) . . . . ?
C35E C23E N24E C10B 152.1(11) . . . . ?
C35E C36E C37E C00C -1.6(11) . . . . ?
C35E C36E C37E C25E 176.6(7) . . . . ?
C37E C00C C31E C32E -88.4(10) . . . . ?
C37E C00C C33E C21E 172.1(6) . . . . ?
C37E C00C C33E C34E -3.0(10) . . . . ?
C37E C25E N26E C10C -159.8(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_THETM01_117_4_3             
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Crystal did not diffract past approximately 1A resolution.  
;
# end Validation Reply Form
####################################################################### 
# 
# 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_127_7
_database_code_depnum_ccdc_archive 'CCDC 2334103'
loop_
_audit_author_name
_audit_author_address
'Lukasz Wojtas'
;University of South Florida
United States of America
;
_audit_update_record             
;
2024-02-21 deposited with the CCDC.	2024-09-10 downloaded from the CCDC.
;
_audit_creation_date             2024-01-31
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C54 H66 N9 O6, 4.103(C2 F3 O2), C2 H F3 O2, 1.5(O)'
_chemical_formula_sum            'C64.20 H67 F15.31 N9 O17.70'
_chemical_formula_weight         1538.84
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.0460(10)
_cell_length_b                   25.708(2)
_cell_length_c                   27.482(2)
_cell_angle_alpha                113.091(5)
_cell_angle_beta                 99.699(5)
_cell_angle_gamma                92.773(5)
_cell_volume                     8290.6(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9921
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      36.27
_cell_measurement_theta_min      3.08
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.983
_exptl_absorpt_correction_T_max  0.7472
_exptl_absorpt_correction_T_min  0.4929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1458 before and 0.1099 after correction.
The Ratio of minimum to maximum transmission is 0.6597.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3179
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1251
_diffrn_reflns_av_unetI/netI     0.0891
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            54411
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        35.732
_diffrn_reflns_theta_max         35.732
_diffrn_reflns_theta_min         3.078
_diffrn_ambient_temperature      100.00
_diffrn_detector                 'Bruker PHOTON III CPAD area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'CPAD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Kappa stage four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Microfocus sealed X-ray tube'
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_type              'Incoatec ImuS 3.0,HELIOS EF Cu optic (ELM70)'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5066
_reflns_number_total             7551
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.687
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.367
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2051
_refine_ls_number_reflns         7551
_refine_ls_number_restraints     3397
_refine_ls_R_factor_all          0.1366
_refine_ls_R_factor_gt           0.1091
_refine_ls_restrained_S_all      1.200
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3060
_refine_ls_wR_factor_ref         0.3349
_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, All O(H) groups
2. Restrained distances
 O2_20-O2_21
 -2.6 with sigma of 0.02
 O2_21-H23A_1$1
 -2.6 with sigma of 0.02
 C44A_1-C43A_1 = C45A_1-C44A_1 = C46A_1-C45A_1 = C47A_1-C46A_1 = C48A_1-C47A_1
 = C48A_1-C43A_1 = C64A_1-C63A_1 = C65A_1-C64A_1 = C66A_1-C65A_1 = C67A_1-
 C66A_1 = C68A_1-C67A_1 = C68A_1-C63A_1 = C48B_2-C43B_2 = C44B_2-C43B_2 =
 C45B_2-C44B_2 = C46B_2-C45B_2 = C47B_2-C46B_2 = C48B_2-C47B_2 = C64B_2-C63B_2 =
  C65B_2-C64B_2 = C66B_2-C65B_2 = C67B_2-C66B_2 = C68B_2-C67B_2 = C68B_2-C63B_2
 = C4A_1-C3A_1 = C5A_1-C4A_1 = C6A_1-C5A_1 = C7A_1-C6A_1 = C14A_1-C13A_1 =
 C15A_1-C14A_1 = C16A_1-C15A_1 = C17A_1-C16A_1 = C24A_1-C23A_1 = C25A_1-C24A_1 =
  C26A_1-C25A_1 = C27A_1-C26A_1 = C4B_2-C3B_2 = C5B_2-C4B_2 = C6B_2-C5B_2 =
 C7B_2-C6B_2 = C14B_2-C13B_2 = C15B_2-C14B_2 = C16B_2-C15B_2 = C17B_2-C16B_2 =
 C24B_2-C23B_2 = C25B_2-C24B_2 = C26B_2-C25B_2 = C27B_2-C26B_2
 1.39 with sigma of 0.02
 C8A_1-C4A_1 \\sim C6A_1-C10A_1 \\sim C20A_1-C16A_1 \\sim C18A_1-C14A_1 \\sim
C28A_1-C24A_1 ~
 C30A_1-C26A_1 \\sim C8B_2-C4B_2 \\sim C6B_2-C10B_2 \\sim C18B_2-C14B_2 \\sim
C20B_2-C16B_2 ~
 C28B_2-C24B_2 \\sim C30B_2-C26B_2
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(O1)=Sof(O2)=Sof(C3)=Sof(C4)=Sof(F5)=Sof(F6)=Sof(F7)=Sof(O1)=Sof(O2)=
 Sof(C3)=Sof(C4)=Sof(F5)=Sof(F6)=Sof(F7)=FVAR(1)
 Sof(O1)=Sof(O2)=Sof(C3)=Sof(C4)=Sof(F5)=Sof(F6)=Sof(F7)=FVAR(2)
 Sof(O1)=Sof(O2)=Sof(C3)=Sof(C4)=Sof(F5)=Sof(F6)=Sof(F7)=FVAR(3)
 Fixed Sof: F5(0.5) F5(0.5) F6(0.5) F6(0.5) F7(0.5) F7(0.5) F5(0.5) F5(0.5)
 F6(0.5) F6(0.5) F7(0.5) F7(0.5) O1(0.5) O2(0.5) C3(0.5) C4(0.5) F5(0.25)
 F5(0.25) F6(0.25) F6(0.25) F7(0.25) F7(0.25)
6.a Secondary CH2 refined with riding coordinates:
 C32A(H32A,H32B), C34A(H34A,H34B), C36A(H36A,H36B), C37A(H37A,H37B), C39A(H39A,
 H39B), C41A(H41A,H41B), C52A(H52A,H52B), C54A(H54A,H54B), C56A(H56A,H56B),
 C57A(H57A,H57B), C59A(H59A,H59B), C61A(H61A,H61B), C32B(H32A,H32B), C34B(H34A,
 H34B), C36B(H36A,H36B), C37B(H37A,H37B), C39B(H39A,H39B), C41B(H41A,H41B),
 C52B(H52A,H52B), C54B(H54A,H54B), C56B(H56A,H56B), C57B(H57A,H57B), C59B(H59A,
 H59B), C61B(H61A,H61B)
6.b Aromatic/amide H refined with riding coordinates:
 C3A(H3A), C5A(H5A), C7A(H7A), C13A(H13A), C15A(H15A), C17A(H17A), C23A(H23A),
 C25A(H25A), C27A(H27A), N31A(H31A), N33A(H33A), N35A(H35A), N51A(H51A),
 N53A(H53A), N55A(H55A), C3B(H3B), C5B(H5B), C7B(H7B), C13B(H13B), C15B(H15B),
 C17B(H17B), C23B(H23B), C25B(H25B), C27B(H27B), N31B(H31B), N33B(H33B),
 N35B(H35B), N51B(H51B), N53B(H53B), N55B(H55B)
6.c Tetrahedral OH refined with riding coordinates:
 O2(H2), O2(H2)
6.d Idealised Me refined as rotating group:
 C1A(H1AA,H1AB,H1AC), C11A(H11A,H11B,H11C), C21A(H21A,H21B,H21C), C38A(H38A,
 H38B,H38C), C40A(H40A,H40B,H40C), C42A(H42A,H42B,H42C), C58A(H58A,H58B,H58C),
 C60A(H60A,H60B,H60C), C62A(H62A,H62B,H62C), C1B(H1BA,H1BB,H1BC), C11B(H11A,
 H11B,H11C), C21B(H21A,H21B,H21C), C38B(H38A,H38B,H38C), C40B(H40A,H40B,H40C),
 C42B(H42A,H42B,H42C), C58B(H58A,H58B,H58C), C60B(H60A,H60B,H60C), C62B(H62A,
 H62B,H62C)
;
_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
C1A_1 C 1.3374(13) 0.8931(7) 1.1886(9) 0.130(7) Uani 1 1 d . U . . .
H1AA_1 H 1.278049 0.895282 1.162631 0.195 Uiso 1 1 calc R U . . .
H1AB_1 H 1.403142 0.901502 1.178809 0.195 Uiso 1 1 calc R U . . .
H1AC_1 H 1.335383 0.920867 1.224931 0.195 Uiso 1 1 calc R U . . .
N2A_1 N 1.3307(10) 0.8360(6) 1.1876(6) 0.098(5) Uani 1 1 d . U . . .
C3A_1 C 1.4195(13) 0.8135(7) 1.1949(7) 0.093(5) Uani 1 1 d D U . . .
H3A_1 H 1.485604 0.834032 1.199680 0.112 Uiso 1 1 calc R U . . .
C4A_1 C 1.4128(11) 0.7606(6) 1.1953(6) 0.079(5) Uani 1 1 d D U . . .
C5A_1 C 1.3164(11) 0.7312(6) 1.1877(6) 0.078(5) Uani 1 1 d D U . . .
H5A_1 H 1.311978 0.694704 1.188948 0.094 Uiso 1 1 calc R U . . .
C6A_1 C 1.2261(11) 0.7546(6) 1.1784(6) 0.071(4) Uani 1 1 d D U . . .
C7A_1 C 1.2315(12) 0.8091(6) 1.1797(6) 0.086(5) Uani 1 1 d D U . . .
H7A_1 H 1.170522 0.826867 1.175481 0.103 Uiso 1 1 calc R U . . .
C8A_1 C 1.5153(13) 0.7376(8) 1.2054(7) 0.086(5) Uani 1 1 d D U . . .
O9A_1 O 1.5985(8) 0.7725(5) 1.2247(5) 0.120(4) Uani 1 1 d . U . . .
C10A_1 C 1.1165(12) 0.7281(7) 1.1709(8) 0.072(5) Uani 1 1 d D U . . .
O11A_1 O 1.0464(8) 0.7381(4) 1.1436(5) 0.090(4) Uani 1 1 d . U . . .
C11A_1 C 1.2555(10) 0.1986(5) 1.0024(6) 0.076(5) Uani 1 1 d . U . . .
H11A_1 H 1.247363 0.190367 0.963932 0.113 Uiso 1 1 calc R U . . .
H11B_1 H 1.194065 0.180085 1.008304 0.113 Uiso 1 1 calc R U . . .
H11C_1 H 1.318648 0.183913 1.014177 0.113 Uiso 1 1 calc R U . . .
N12A_1 N 1.2651(9) 0.2607(5) 1.0339(5) 0.059(3) Uani 1 1 d . U . . .
C13A_1 C 1.3569(12) 0.2902(6) 1.0587(6) 0.059(4) Uani 1 1 d D U . . .
H13A_1 H 1.416929 0.270621 1.057139 0.071 Uiso 1 1 calc R U . . .
C14A_1 C 1.3702(10) 0.3478(6) 1.0868(6) 0.060(4) Uani 1 1 d D U . . .
C15A_1 C 1.2807(10) 0.3755(6) 1.0872(6) 0.063(4) Uani 1 1 d D U . . .
H15A_1 H 1.287350 0.415745 1.105761 0.076 Uiso 1 1 calc R U . . .
C16A_1 C 1.1843(11) 0.3460(6) 1.0617(6) 0.064(4) Uani 1 1 d D U . . .
C17A_1 C 1.1786(11) 0.2876(6) 1.0352(6) 0.062(4) Uani 1 1 d D U . . .
H17A_1 H 1.112088 0.265727 1.017542 0.074 Uiso 1 1 calc R U . . .
C18A_1 C 1.4752(13) 0.3791(8) 1.1142(8) 0.089(6) Uani 1 1 d D U . . .
O19A_1 O 1.5519(8) 0.3563(4) 1.0947(5) 0.106(4) Uani 1 1 d . U . . .
C20A_1 C 1.0810(13) 0.3693(8) 1.0649(7) 0.072(5) Uani 1 1 d D U . . .
O21A_1 O 1.0001(8) 0.3383(4) 1.0466(5) 0.107(4) Uani 1 1 d . U . . .
C21A_1 C 1.2732(14) 0.5789(8) 1.5523(7) 0.121(6) Uani 1 1 d . U . . .
H21A_1 H 1.284428 0.540644 1.549936 0.182 Uiso 1 1 calc R U . . .
H21B_1 H 1.206414 0.588225 1.563314 0.182 Uiso 1 1 calc R U . . .
H21C_1 H 1.330469 0.606740 1.579018 0.182 Uiso 1 1 calc R U . . .
N22A_1 N 1.2706(12) 0.5807(6) 1.4974(6) 0.103(4) Uani 1 1 d . U . . .
C23A_1 C 1.3634(15) 0.5902(8) 1.4843(7) 0.111(6) Uani 1 1 d D U . . .
H23A_1 H 1.426232 0.597580 1.510341 0.134 Uiso 1 1 calc R U . . .
C24A_1 C 1.3699(13) 0.5897(8) 1.4353(7) 0.107(5) Uani 1 1 d D U . . .
C25A_1 C 1.2761(12) 0.5819(7) 1.3991(7) 0.096(5) Uani 1 1 d D U . . .
H25A_1 H 1.276756 0.581894 1.364646 0.115 Uiso 1 1 calc R U . . .
C26A_1 C 1.1817(12) 0.5740(7) 1.4135(7) 0.089(5) Uani 1 1 d D U . . .
C27A_1 C 1.1798(15) 0.5762(7) 1.4647(7) 0.097(5) Uani 1 1 d D U . . .
H27A_1 H 1.115234 0.574524 1.475998 0.117 Uiso 1 1 calc R U . . .
C28A_1 C 1.4747(16) 0.5964(10) 1.4225(10) 0.139(7) Uani 1 1 d D U . . .
O29A_1 O 1.5461(11) 0.5926(9) 1.4557(6) 0.213(8) Uani 1 1 d . U . . .
C30A_1 C 1.0749(14) 0.5681(8) 1.3800(8) 0.091(5) Uani 1 1 d D U . . .
O31A_1 O 0.9987(9) 0.5814(5) 1.3975(4) 0.117(4) Uani 1 1 d . U . . .
N31A_1 N 1.5132(9) 0.6843(5) 1.2008(4) 0.071(4) Uani 1 1 d . U . . .
H31A_1 H 1.453372 0.661770 1.189213 0.085 Uiso 1 1 calc R U . . .
C32A_1 C 1.6141(11) 0.6625(6) 1.2155(6) 0.073(4) Uani 1 1 d . U . . .
H32A_1 H 1.646603 0.647000 1.183501 0.087 Uiso 1 1 calc R U . . .
H32B_1 H 1.663593 0.694401 1.244135 0.087 Uiso 1 1 calc R U . . .
N33A_1 N 1.4878(8) 0.4276(5) 1.1554(5) 0.074(4) Uani 1 1 d . U . . .
H33A_1 H 1.432468 0.443614 1.165509 0.088 Uiso 1 1 calc R U . . .
C34A_1 C 1.5923(10) 0.4559(6) 1.1854(6) 0.076(4) Uani 1 1 d . U . . .
H34A_1 H 1.638749 0.454046 1.159870 0.091 Uiso 1 1 calc R U . . .
H34B_1 H 1.622332 0.436391 1.208185 0.091 Uiso 1 1 calc R U . . .
N35A_1 N 1.4824(9) 0.6018(5) 1.3791(5) 0.092(4) Uani 1 1 d . U . . .
H35A_1 H 1.425928 0.602503 1.356915 0.110 Uiso 1 1 calc R U . . .
C36A_1 C 1.5863(12) 0.6068(7) 1.3666(6) 0.095(5) Uani 1 1 d . U . . .
H36A_1 H 1.630188 0.582366 1.379143 0.114 Uiso 1 1 calc R U . . .
H36B_1 H 1.619707 0.646752 1.387136 0.114 Uiso 1 1 calc R U . . .
C37A_1 C 1.5805(12) 0.6943(7) 1.3262(7) 0.096(5) Uani 1 1 d . U . . .
H37A_1 H 1.546018 0.713465 1.304057 0.115 Uiso 1 1 calc R U . . .
H37B_1 H 1.534884 0.693502 1.351317 0.115 Uiso 1 1 calc R U . . .
C38A_1 C 1.6826(12) 0.7289(7) 1.3586(7) 0.122(7) Uani 1 1 d . U . . .
H38A_1 H 1.732932 0.724482 1.334881 0.183 Uiso 1 1 calc R U . . .
H38B_1 H 1.709648 0.715935 1.386790 0.183 Uiso 1 1 calc R U . . .
H38C_1 H 1.672371 0.769177 1.375307 0.183 Uiso 1 1 calc R U . . .
C39A_1 C 1.5992(10) 0.5423(6) 1.1411(6) 0.062(4) Uani 1 1 d . U . . .
H39A_1 H 1.562630 0.568340 1.127488 0.074 Uiso 1 1 calc R U . . .
H39B_1 H 1.562080 0.503315 1.119882 0.074 Uiso 1 1 calc R U . . .
C40A_1 C 1.7097(9) 0.5436(6) 1.1326(6) 0.078(5) Uani 1 1 d . U . . .
H40A_1 H 1.709520 0.538656 1.095386 0.117 Uiso 1 1 calc R U . . .
H40B_1 H 1.741894 0.512769 1.139272 0.117 Uiso 1 1 calc R U . . .
H40C_1 H 1.749783 0.580358 1.157712 0.117 Uiso 1 1 calc R U . . .
C41A_1 C 1.5796(11) 0.4859(7) 1.2968(7) 0.088(5) Uani 1 1 d . U . . .
H41A_1 H 1.539100 0.497312 1.325977 0.106 Uiso 1 1 calc R U . . .
H41B_1 H 1.542835 0.449835 1.267405 0.106 Uiso 1 1 calc R U . . .
C42A_1 C 1.6878(12) 0.4771(7) 1.3182(7) 0.108(6) Uani 1 1 d . U . . .
H42A_1 H 1.720601 0.455814 1.287891 0.162 Uiso 1 1 calc R U . . .
H42B_1 H 1.683787 0.455528 1.340477 0.162 Uiso 1 1 calc R U . . .
H42C_1 H 1.729789 0.514189 1.340105 0.162 Uiso 1 1 calc R U . . .
C43A_1 C 1.5948(9) 0.6179(6) 1.2347(6) 0.060(4) Uani 1 1 d D U . . .
C44A_1 C 1.5947(9) 0.5597(6) 1.1993(6) 0.052(4) Uani 1 1 d D U . . .
C45A_1 C 1.5857(8) 0.5168(6) 1.2202(6) 0.051(4) Uani 1 1 d D U . . .
C46A_1 C 1.5868(10) 0.5324(7) 1.2754(6) 0.071(4) Uani 1 1 d D U . . .
C47A_1 C 1.5851(10) 0.5907(7) 1.3084(7) 0.071(4) Uani 1 1 d D U . . .
C48A_1 C 1.5883(10) 0.6333(7) 1.2890(7) 0.074(4) Uani 1 1 d D U . . .
N51A_1 N 1.1082(9) 0.6924(5) 1.1950(5) 0.072(4) Uani 1 1 d . U . . .
H51A_1 H 1.164049 0.685534 1.213335 0.086 Uiso 1 1 calc R U . . .
C52A_1 C 1.0031(10) 0.6649(5) 1.1901(6) 0.065(4) Uani 1 1 d . U . . .
H52A_1 H 0.957433 0.661572 1.156110 0.078 Uiso 1 1 calc R U . . .
H52B_1 H 0.971962 0.688917 1.220571 0.078 Uiso 1 1 calc R U . . .
N53A_1 N 1.0850(9) 0.4256(5) 1.0828(5) 0.074(4) Uani 1 1 d . U . . .
H53A_1 H 1.146019 0.446874 1.092817 0.089 Uiso 1 1 calc R U . . .
C54A_1 C 0.9870(10) 0.4528(6) 1.0860(6) 0.074(4) Uani 1 1 d . U . . .
H54A_1 H 0.927711 0.424153 1.080393 0.089 Uiso 1 1 calc R U . . .
H54B_1 H 0.972313 0.466467 1.056760 0.089 Uiso 1 1 calc R U . . .
N55A_1 N 1.0720(9) 0.5425(5) 1.3230(5) 0.085(4) Uani 1 1 d . U . . .
H55A_1 H 1.129487 0.532307 1.311049 0.102 Uiso 1 1 calc R U . . .
C56A_1 C 0.9744(11) 0.5333(6) 1.2854(6) 0.078(4) Uani 1 1 d . U . . .
H56A_1 H 0.926705 0.559680 1.303784 0.094 Uiso 1 1 calc R U . . .
H56B_1 H 0.940819 0.493880 1.274155 0.094 Uiso 1 1 calc R U . . .
C57A_1 C 0.9957(10) 0.6476(6) 1.2892(6) 0.076(4) Uani 1 1 d . U . . .
H57A_1 H 1.040283 0.681045 1.291361 0.091 Uiso 1 1 calc R U . . .
H57B_1 H 1.025008 0.639003 1.320433 0.091 Uiso 1 1 calc R U . . .
C58A_1 C 0.8854(10) 0.6630(7) 1.2933(6) 0.096(6) Uani 1 1 d . U . . .
H58A_1 H 0.854740 0.670247 1.261806 0.145 Uiso 1 1 calc R U . . .
H58B_1 H 0.888276 0.697233 1.326326 0.145 Uiso 1 1 calc R U . . .
H58C_1 H 0.842187 0.631314 1.294308 0.145 Uiso 1 1 calc R U . . .
C59A_1 C 1.0172(11) 0.5701(6) 1.0931(6) 0.072(4) Uani 1 1 d . U . . .
H59A_1 H 1.059316 0.607848 1.106100 0.086 Uiso 1 1 calc R U . . .
H59B_1 H 1.057148 0.541521 1.070791 0.086 Uiso 1 1 calc R U . . .
C60A_1 C 0.9165(11) 0.5704(6) 1.0568(6) 0.087(5) Uani 1 1 d . U . . .
H60A_1 H 0.933053 0.579690 1.027364 0.130 Uiso 1 1 calc R U . . .
H60B_1 H 0.876115 0.599102 1.077783 0.130 Uiso 1 1 calc R U . . .
H60C_1 H 0.875173 0.532761 1.041613 0.130 Uiso 1 1 calc R U . . .
C61A_1 C 0.9690(10) 0.4342(6) 1.1822(6) 0.073(4) Uani 1 1 d . U . . .
H61A_1 H 0.999055 0.432670 1.217129 0.087 Uiso 1 1 calc R U . . .
H61B_1 H 1.005669 0.409562 1.154572 0.087 Uiso 1 1 calc R U . . .
C62A_1 C 0.8497(10) 0.4115(7) 1.1659(7) 0.104(6) Uani 1 1 d . U . . .
H62A_1 H 0.817647 0.418976 1.134693 0.156 Uiso 1 1 calc R U . . .
H62B_1 H 0.815918 0.431032 1.196254 0.156 Uiso 1 1 calc R U . . .
H62C_1 H 0.840651 0.370434 1.156364 0.156 Uiso 1 1 calc R U . . .
C63A_1 C 1.0077(9) 0.6047(6) 1.1903(6) 0.058(4) Uani 1 1 d D U . . .
C64A_1 C 1.0091(9) 0.5576(6) 1.1425(6) 0.053(4) Uani 1 1 d D U . . .
C65A_1 C 0.9950(9) 0.5033(6) 1.1409(6) 0.056(4) Uani 1 1 d D U . . .
C66A_1 C 0.9858(9) 0.4960(6) 1.1873(6) 0.054(4) Uani 1 1 d D U . . .
C67A_1 C 0.9880(9) 0.5422(6) 1.2364(6) 0.056(4) Uani 1 1 d D U . . .
C68A_1 C 1.0004(9) 0.5971(6) 1.2376(6) 0.057(4) Uani 1 1 d D U . . .
C1B_2 C 0.7458(10) 0.3044(6) 1.0051(6) 0.074(5) Uani 1 1 d . U . . .
H1BA_2 H 0.812366 0.328661 1.013992 0.111 Uiso 1 1 calc R U . . .
H1BB_2 H 0.691112 0.328266 1.017437 0.111 Uiso 1 1 calc R U . . .
H1BC_2 H 0.726087 0.282522 0.965887 0.111 Uiso 1 1 calc R U . . .
N2B_2 N 0.7574(9) 0.2647(5) 1.0322(5) 0.063(3) Uani 1 1 d . U . . .
C3B_2 C 0.8429(11) 0.2392(6) 1.0328(6) 0.061(4) Uani 1 1 d D U . . .
H3B_2 H 0.895471 0.246900 1.015605 0.074 Uiso 1 1 calc R U . . .
C4B_2 C 0.8586(11) 0.2028(6) 1.0568(6) 0.068(4) Uani 1 1 d D U . . .
C5B_2 C 0.7833(10) 0.1932(6) 1.0836(6) 0.068(4) Uani 1 1 d D U . . .
H5B_2 H 0.792412 0.167844 1.101019 0.081 Uiso 1 1 calc R U . . .
C6B_2 C 0.6953(11) 0.2208(6) 1.0846(6) 0.071(4) Uani 1 1 d D U . . .
C7B_2 C 0.6869(11) 0.2563(6) 1.0573(6) 0.061(4) Uani 1 1 d D U . . .
H7B_2 H 0.626420 0.275398 1.057094 0.073 Uiso 1 1 calc R U . . .
C8B_2 C 0.9614(12) 0.1772(7) 1.0551(7) 0.072(5) Uani 1 1 d D U . . .
O9B_2 O 1.0276(8) 0.1915(5) 1.0353(5) 0.098(4) Uani 1 1 d . U . . .
C10B_2 C 0.6127(14) 0.2143(6) 1.1140(7) 0.072(5) Uani 1 1 d D U . . .
O11B_2 O 0.5196(9) 0.2219(5) 1.0979(5) 0.107(4) Uani 1 1 d . U . . .
C11B_2 C 0.8182(12) -0.2353(7) 1.1821(9) 0.132(8) Uani 1 1 d . U . . .
H11A_2 H 0.853018 -0.234731 1.216896 0.198 Uiso 1 1 calc R U . . .
H11B_2 H 0.852145 -0.259426 1.153531 0.198 Uiso 1 1 calc R U . . .
H11C_2 H 0.744194 -0.250646 1.174310 0.198 Uiso 1 1 calc R U . . .
N12B_2 N 0.8261(10) -0.1770(6) 1.1847(6) 0.093(4) Uani 1 1 d . U . . .
C13B_2 C 0.9144(12) -0.1550(6) 1.1779(6) 0.081(5) Uani 1 1 d D U . . .
H13B_2 H 0.971334 -0.176796 1.172291 0.097 Uiso 1 1 calc R U . . .
C14B_2 C 0.9240(10) -0.1013(6) 1.1790(6) 0.063(4) Uani 1 1 d D U . . .
C15B_2 C 0.8436(11) -0.0700(6) 1.1905(6) 0.077(5) Uani 1 1 d D U . . .
H15B_2 H 0.849675 -0.031760 1.193781 0.092 Uiso 1 1 calc R U . . .
C16B_2 C 0.7535(11) -0.0935(6) 1.1976(6) 0.072(4) Uani 1 1 d D U . . .
C17B_2 C 0.7442(12) -0.1480(7) 1.1950(7) 0.087(5) Uani 1 1 d D U . . .
H17B_2 H 0.682506 -0.164387 1.200388 0.104 Uiso 1 1 calc R U . . .
C18B_2 C 1.0285(11) -0.0835(8) 1.1703(7) 0.071(5) Uani 1 1 d D U . . .
O19B_2 O 1.0809(7) -0.1147(4) 1.1446(4) 0.079(3) Uani 1 1 d . U . . .
C20B_2 C 0.6600(12) -0.0638(7) 1.2107(7) 0.080(5) Uani 1 1 d D U . . .
C21B_2 C 1.1851(12) 0.3995(8) 1.5413(7) 0.133(8) Uani 1 1 d . U . . .
H21A_2 H 1.155870 0.434242 1.542379 0.199 Uiso 1 1 calc R U . . .
H21B_2 H 1.261638 0.405860 1.546751 0.199 Uiso 1 1 calc R U . . .
H21C_2 H 1.166002 0.389774 1.569986 0.199 Uiso 1 1 calc R U . . .
O21B_2 O 0.5927(8) -0.0793(4) 1.2301(5) 0.116(4) Uani 1 1 d . U . . .
N22B_2 N 1.1422(11) 0.3517(6) 1.4877(5) 0.095(5) Uani 1 1 d . U . . .
C23B_2 C 1.2048(13) 0.3279(7) 1.4542(7) 0.095(6) Uani 1 1 d D U . . .
H23B_2 H 1.278325 0.339421 1.464721 0.114 Uiso 1 1 calc R U . . .
C24B_2 C 1.1616(12) 0.2858(7) 1.4031(6) 0.086(5) Uani 1 1 d D U . . .
C25B_2 C 1.0558(12) 0.2676(7) 1.3917(6) 0.094(5) Uani 1 1 d D U . . .
H25B_2 H 1.025082 0.238348 1.357453 0.113 Uiso 1 1 calc R U . . .
C26B_2 C 0.9927(12) 0.2909(7) 1.4290(6) 0.088(5) Uani 1 1 d D U . . .
C27B_2 C 1.0389(13) 0.3342(7) 1.4776(6) 0.099(6) Uani 1 1 d D U . . .
H27B_2 H 0.998333 0.351730 1.503936 0.119 Uiso 1 1 calc R U . . .
C28B_2 C 1.2325(16) 0.2614(8) 1.3641(9) 0.101(6) Uani 1 1 d D U . . .
O29B_2 O 1.3245(10) 0.2676(7) 1.3866(5) 0.176(7) Uani 1 1 d . U . . .
C30B_2 C 0.8752(13) 0.2756(9) 1.4217(8) 0.084(5) Uani 1 1 d D U . . .
O31B_2 O 0.8279(9) 0.3131(5) 1.4507(5) 0.120(4) Uani 1 1 d . U . . .
N31B_2 N 0.9780(8) 0.1393(5) 1.0788(4) 0.063(3) Uani 1 1 d . U . . .
H31B_2 H 0.929079 0.129673 1.093326 0.075 Uiso 1 1 calc R U . . .
C32B_2 C 1.0764(10) 0.1150(6) 1.0799(6) 0.064(4) Uani 1 1 d . U . . .
H32A_2 H 1.129765 0.138847 1.073362 0.077 Uiso 1 1 calc R U . . .
H32B_2 H 1.066339 0.076374 1.050471 0.077 Uiso 1 1 calc R U . . .
N33B_2 N 1.0555(8) -0.0254(5) 1.1940(5) 0.068(4) Uani 1 1 d . U . . .
H33B_2 H 1.012432 -0.003459 1.211506 0.082 Uiso 1 1 calc R U . . .
C34B_2 C 1.1519(10) -0.0003(5) 1.1907(6) 0.060(4) Uani 1 1 d . U . . .
H34A_2 H 1.174814 -0.026898 1.158361 0.072 Uiso 1 1 calc R U . . .
H34B_2 H 1.205134 0.003978 1.222713 0.072 Uiso 1 1 calc R U . . .
N35B_2 N 1.1934(9) 0.2372(5) 1.3144(5) 0.073(4) Uani 1 1 d . U . . .
H35B_2 H 1.125651 0.234915 1.302504 0.088 Uiso 1 1 calc R U . . .
C36B_2 C 1.2616(10) 0.2131(5) 1.2770(5) 0.058(4) Uani 1 1 d . U . . .
H36A_2 H 1.324423 0.203401 1.295849 0.070 Uiso 1 1 calc R U . . .
H36B_2 H 1.284977 0.241604 1.263985 0.070 Uiso 1 1 calc R U . . .
C37B_2 C 1.1767(10) 0.2178(5) 1.1731(6) 0.066(4) Uani 1 1 d . U . . .
H37A_2 H 1.117637 0.218023 1.145320 0.079 Uiso 1 1 calc R U . . .
H37B_2 H 1.174049 0.249774 1.207641 0.079 Uiso 1 1 calc R U . . .
C38B_2 C 1.2801(10) 0.2270(6) 1.1565(6) 0.083(5) Uani 1 1 d . U . . .
H38A_2 H 1.282195 0.196073 1.121775 0.125 Uiso 1 1 calc R U . . .
H38B_2 H 1.338868 0.227265 1.184086 0.125 Uiso 1 1 calc R U . . .
H38C_2 H 1.285591 0.263548 1.153160 0.125 Uiso 1 1 calc R U . . .
C39B_2 C 1.0576(10) 0.0046(5) 1.0900(5) 0.059(4) Uani 1 1 d . U . . .
H39A_2 H 1.028640 -0.022559 1.103160 0.071 Uiso 1 1 calc R U . . .
H39B_2 H 0.998896 0.013227 1.067579 0.071 Uiso 1 1 calc R U . . .
C40B_2 C 1.1364(10) -0.0229(6) 1.0554(6) 0.085(5) Uani 1 1 d . U . . .
H40A_2 H 1.103200 -0.059584 1.026800 0.127 Uiso 1 1 calc R U . . .
H40B_2 H 1.196992 -0.028937 1.078127 0.127 Uiso 1 1 calc R U . . .
H40C_2 H 1.159525 0.002254 1.039198 0.127 Uiso 1 1 calc R U . . .
C41B_2 C 1.2439(10) 0.1039(6) 1.2873(6) 0.072(4) Uani 1 1 d . U . . .
H41A_2 H 1.201395 0.073249 1.291019 0.086 Uiso 1 1 calc R U . . .
H41B_2 H 1.238770 0.140375 1.317305 0.086 Uiso 1 1 calc R U . . .
C42B_2 C 1.3613(10) 0.0922(6) 1.2923(6) 0.088(5) Uani 1 1 d . U . . .
H42A_2 H 1.365148 0.052890 1.267853 0.131 Uiso 1 1 calc R U . . .
H42B_2 H 1.390346 0.097895 1.329593 0.131 Uiso 1 1 calc R U . . .
H42C_2 H 1.401681 0.118566 1.282673 0.131 Uiso 1 1 calc R U . . .
C43B_2 C 1.1164(9) 0.1113(6) 1.1346(6) 0.054(4) Uani 1 1 d D U . . .
C44B_2 C 1.1094(9) 0.0603(6) 1.1390(6) 0.055(4) Uani 1 1 d D U . . .
C45B_2 C 1.1500(10) 0.0575(6) 1.1876(6) 0.054(4) Uani 1 1 d D U . . .
C46B_2 C 1.1982(10) 0.1071(6) 1.2329(6) 0.061(4) Uani 1 1 d D U . . .
C47B_2 C 1.2041(9) 0.1588(6) 1.2283(6) 0.056(4) Uani 1 1 d D U . . .
C48B_2 C 1.1633(9) 0.1610(6) 1.1797(6) 0.054(4) Uani 1 1 d D U . . .
N51B_2 N 0.6344(9) 0.2010(5) 1.1551(5) 0.074(4) Uani 1 1 d . U . . .
H51B_2 H 0.698186 0.194112 1.165089 0.089 Uiso 1 1 calc R U . . .
C52B_2 C 0.5527(11) 0.1971(6) 1.1855(6) 0.071(4) Uani 1 1 d . U . . .
H52A_2 H 0.488516 0.173389 1.160077 0.086 Uiso 1 1 calc R U . . .
H52B_2 H 0.534691 0.235576 1.205817 0.086 Uiso 1 1 calc R U . . .
N53B_2 N 0.6570(8) -0.0133(5) 1.2065(5) 0.074(4) Uani 1 1 d . U . . .
H53B_2 H 0.705768 -0.000712 1.193766 0.089 Uiso 1 1 calc R U . . .
C54B_2 C 0.5705(10) 0.0211(6) 1.2236(6) 0.073(4) Uani 1 1 d . U . . .
H54A_2 H 0.550122 0.015376 1.254436 0.087 Uiso 1 1 calc R U . . .
H54B_2 H 0.508665 0.007614 1.193450 0.087 Uiso 1 1 calc R U . . .
N55B_2 N 0.8325(10) 0.2282(6) 1.3804(5) 0.092(4) Uani 1 1 d . U . . .
H55B_2 H 0.869436 0.205795 1.358692 0.111 Uiso 1 1 calc R U . . .
C56B_2 C 0.7170(11) 0.2151(6) 1.3730(6) 0.080(4) Uani 1 1 d . U . . .
H56A_2 H 0.684978 0.251009 1.384197 0.096 Uiso 1 1 calc R U . . .
H56B_2 H 0.701968 0.195418 1.396046 0.096 Uiso 1 1 calc R U . . .
C57B_2 C 0.6614(10) 0.2667(5) 1.2969(6) 0.072(4) Uani 1 1 d . U . . .
H57A_2 H 0.673886 0.275667 1.266362 0.087 Uiso 1 1 calc R U . . .
H57B_2 H 0.725174 0.281865 1.325893 0.087 Uiso 1 1 calc R U . . .
C58B_2 C 0.5685(11) 0.2956(6) 1.3181(7) 0.099(6) Uani 1 1 d . U . . .
H58A_2 H 0.504387 0.278754 1.290319 0.149 Uiso 1 1 calc R U . . .
H58B_2 H 0.581129 0.336461 1.326891 0.149 Uiso 1 1 calc R U . . .
H58C_2 H 0.560540 0.290033 1.350627 0.149 Uiso 1 1 calc R U . . .
C59B_2 C 0.5211(10) 0.0767(6) 1.1467(6) 0.066(4) Uani 1 1 d . U . . .
H59A_2 H 0.547586 0.039136 1.134282 0.079 Uiso 1 1 calc R U . . .
H59B_2 H 0.540997 0.096334 1.124448 0.079 Uiso 1 1 calc R U . . .
C60B_2 C 0.4017(10) 0.0673(5) 1.1377(6) 0.076(5) Uani 1 1 d . U . . .
H60A_2 H 0.371676 0.052641 1.098921 0.114 Uiso 1 1 calc R U . . .
H60B_2 H 0.375958 0.103568 1.156530 0.114 Uiso 1 1 calc R U . . .
H60C_2 H 0.380912 0.039724 1.151811 0.114 Uiso 1 1 calc R U . . .
C61B_2 C 0.6945(11) 0.0862(7) 1.3309(6) 0.087(5) Uani 1 1 d . U . . .
H61A_2 H 0.760347 0.108033 1.356023 0.104 Uiso 1 1 calc R U . . .
H61B_2 H 0.710523 0.048097 1.307909 0.104 Uiso 1 1 calc R U . . .
C62B_2 C 0.6112(11) 0.0786(7) 1.3653(7) 0.104(6) Uani 1 1 d . U . . .
H62A_2 H 0.550451 0.051728 1.340852 0.155 Uiso 1 1 calc R U . . .
H62B_2 H 0.588283 0.115607 1.384684 0.155 Uiso 1 1 calc R U . . .
H62C_2 H 0.643958 0.063977 1.391319 0.155 Uiso 1 1 calc R U . . .
C63B_2 C 0.5938(10) 0.1704(6) 1.2248(6) 0.056(4) Uani 1 1 d D U . . .
C64B_2 C 0.5731(9) 0.1116(6) 1.2054(6) 0.052(4) Uani 1 1 d D U . . .
C65B_2 C 0.6031(10) 0.0858(7) 1.2405(6) 0.066(4) Uani 1 1 d D U . . .
C66B_2 C 0.6539(11) 0.1173(7) 1.2946(6) 0.072(4) Uani 1 1 d D U . . .
C67B_2 C 0.6686(10) 0.1770(6) 1.3136(6) 0.067(4) Uani 1 1 d D U . . .
C68B_2 C 0.6414(10) 0.2035(6) 1.2786(6) 0.060(4) Uani 1 1 d D U . . .
O1_11 O 1.2394(8) 0.4834(5) 1.2825(5) 0.125(4) Uani 1 1 d D U . . .
O2_11 O 1.3092(8) 0.4664(4) 1.2101(4) 0.099(4) Uani 1 1 d D U . . .
C3_11 C 1.2718(7) 0.4533(7) 1.2428(7) 0.111(6) Uani 1 1 d D U . . .
C4_11 C 1.2658(15) 0.3886(7) 1.2310(8) 0.136(6) Uani 1 1 d D U . . .
F5_11 F 1.2271(11) 0.3759(5) 1.2661(5) 0.197(5) Uani 1 1 d D U . . .
F6_11 F 1.1959(8) 0.3598(4) 1.1848(5) 0.136(4) Uani 1 1 d D U . . .
F7_11 F 1.3564(8) 0.3696(4) 1.2230(4) 0.134(4) Uani 1 1 d D U . . .
O1_12 O 0.9920(9) 0.2516(5) 1.2727(5) 0.117(4) Uani 1 1 d D U . . .
O2_12 O 0.8580(8) 0.2082(5) 1.2033(5) 0.111(4) Uani 1 1 d D U . . .
C3_12 C 0.9248(12) 0.2491(7) 1.2343(6) 0.116(6) Uani 1 1 d D U . . .
C4_12 C 0.9193(15) 0.3019(8) 1.2214(8) 0.138(6) Uani 1 1 d D U . . .
F5_12 F 0.9824(11) 0.3460(5) 1.2560(5) 0.197(5) Uani 1 1 d D U . . .
F6_12 F 0.9402(8) 0.2904(4) 1.1723(5) 0.144(4) Uani 1 1 d D U . . .
F7_12 F 0.8217(10) 0.3175(5) 1.2202(5) 0.157(4) Uani 1 1 d D U . . .
O1_13 O 0.8067(7) 0.0672(4) 1.0896(4) 0.090(3) Uani 1 1 d D U . . .
O2_13 O 0.7896(7) 0.0311(4) 1.1502(5) 0.090(3) Uani 1 1 d D U . . .
C3_13 C 0.7796(7) 0.0298(7) 1.1034(7) 0.090(5) Uani 1 1 d D U . . .
C4_13 C 0.7260(15) -0.0265(8) 1.0586(7) 0.137(6) Uani 1 1 d D U . . .
F5_13 F 0.7913(9) -0.0528(4) 1.0284(5) 0.166(5) Uani 1 1 d D U . . .
F6_13 F 0.6764(9) -0.0611(5) 1.0749(4) 0.162(4) Uani 1 1 d D U . . .
F7_13 F 0.6493(9) -0.0190(5) 1.0232(5) 0.163(4) Uani 1 1 d D U . . .
O1_14 O 1.3348(7) 0.5945(4) 1.1504(5) 0.093(3) Uani 1 1 d D U . . .
O2_14 O 1.2659(8) 0.5055(5) 1.0906(4) 0.100(4) Uani 1 1 d D U . . .
C3_14 C 1.3048(7) 0.5543(7) 1.1037(7) 0.084(5) Uani 1 1 d D U . . .
C4_14 C 1.3209(15) 0.5708(8) 1.0584(7) 0.130(5) Uani 1 1 d D U . . .
F5_14 F 1.3657(9) 0.5316(5) 1.0216(5) 0.162(4) Uani 1 1 d D U . . .
F6_14 F 1.2334(9) 0.5745(5) 1.0288(5) 0.167(4) Uani 1 1 d D U . . .
F7_14 F 1.3837(10) 0.6180(5) 1.0727(5) 0.170(5) Uani 1 1 d D U . . .
O1_15 O 1.4929(16) 0.2812(8) 0.9402(12) 0.335(15) Uani 1 1 d D U . . .
O2_15 O 1.3308(17) 0.2479(9) 0.9224(10) 0.297(11) Uani 1 1 d D U . . .
H2_15 H 1.352922 0.216098 0.915088 0.445 Uiso 1 1 calc R U . . .
C3_15 C 1.4053(19) 0.2852(9) 0.9361(6) 0.221(9) Uani 1 1 d D U . . .
C4_15 C 1.3729(18) 0.3454(9) 0.9493(9) 0.190(7) Uani 1 1 d D U . . .
F5_15 F 1.2782(11) 0.3425(7) 0.9595(6) 0.211(6) Uani 1 1 d D U . . .
F6_15 F 1.3629(11) 0.3562(5) 0.9074(6) 0.190(5) Uani 1 1 d D U . . .
F7_15 F 1.4255(11) 0.3878(6) 0.9943(6) 0.210(5) Uani 1 1 d D U . . .
O1_16 O 1.4618(17) 0.1724(10) 0.9389(13) 0.361(15) Uani 1 1 d D U . . .
O2_16 O 1.6010(18) 0.1910(9) 0.9179(10) 0.310(11) Uani 1 1 d D U . . .
H2_16 H 1.579147 0.222261 0.921399 0.466 Uiso 1 1 calc R U . . .
C3_16 C 1.5421(18) 0.1643(8) 0.9325(6) 0.218(9) Uani 1 1 d D U . . .
C4_16 C 1.5833(17) 0.1140(9) 0.9434(9) 0.195(7) Uani 1 1 d D U . . .
F5_16 F 1.5627(11) 0.1090(6) 0.9866(6) 0.219(6) Uani 1 1 d D U . . .
F6_16 F 1.5507(9) 0.0681(5) 0.9014(5) 0.173(5) Uani 1 1 d D U . . .
F7_16 F 1.6840(11) 0.1260(6) 0.9510(6) 0.212(6) Uani 1 1 d D U . . .
O1_17 O 1.2695(8) 0.7026(5) 1.2842(5) 0.118(4) Uani 1 1 d D U . . .
O2_17 O 1.3128(8) 0.6385(5) 1.3167(5) 0.106(4) Uani 1 1 d D U . . .
C3_17 C 1.2931(6) 0.6862(7) 1.3208(6) 0.111(6) Uani 1 1 d D U . . .
C4_17 C 1.3005(14) 0.7289(8) 1.3807(7) 0.142(6) Uani 1 1 d D U . . .
F5_17^b F 1.2265(18) 0.7060(9) 1.4003(9) 0.135(7) Uani 0.5 1 d D U P A 2
F5_17^a F 1.330(3) 0.7077(10) 1.4166(9) 0.169(8) Uani 0.5 1 d D U P A 1
F6_17^b F 1.3912(16) 0.7296(13) 1.4101(9) 0.152(8) Uani 0.5 1 d D U P A 2
F6_17^a F 1.3800(17) 0.7703(9) 1.3917(9) 0.141(7) Uani 0.5 1 d D U P A 1
F7_17^a F 1.2131(17) 0.7541(12) 1.3832(12) 0.171(9) Uani 0.5 1 d D U P A 1
F7_17^b F 1.273(2) 0.7789(9) 1.3890(12) 0.168(8) Uani 0.5 1 d D U P A 2
O1_18 O 0.9410(7) 0.1341(5) 1.3148(4) 0.105(4) Uani 1 1 d D U . . .
O2_18 O 0.9689(8) 0.0433(5) 1.2858(5) 0.118(4) Uani 1 1 d D U . . .
C3_18 C 0.9716(7) 0.0916(8) 1.3212(6) 0.107(6) Uani 1 1 d D U . . .
C4_18 C 1.0172(14) 0.1005(8) 1.3793(7) 0.139(6) Uani 1 1 d D U . . .
F5_18^b F 1.068(2) 0.0557(10) 1.3785(11) 0.158(8) Uani 0.5 1 d D U P B 2
F5_18^a F 0.9601(18) 0.0594(10) 1.3883(9) 0.142(7) Uani 0.5 1 d D U P B 1
F6_18^b F 1.0966(17) 0.1457(10) 1.4010(9) 0.133(7) Uani 0.5 1 d D U P B 2
F6_18^a F 1.1143(15) 0.0920(15) 1.3886(11) 0.158(9) Uani 0.5 1 d D U P B 1
F7_18^a F 0.996(3) 0.1508(10) 1.4143(9) 0.161(9) Uani 0.5 1 d D U P B 1
F7_18^b F 0.9545(17) 0.1150(15) 1.4134(9) 0.158(8) Uani 0.5 1 d D U P B 2
O1_19 O 1.1212(15) 0.1723(8) 1.5324(7) 0.096(6) Uani 0.5 1 d D U P . .
O2_19 O 1.1468(16) 0.2540(8) 1.5214(8) 0.108(7) Uani 0.5 1 d D U P . .
C3_19 C 1.0978(14) 0.2183(9) 1.5315(4) 0.096(7) Uani 0.5 1 d D U P C .
C4_19 C 0.9902(16) 0.2310(10) 1.5455(9) 0.105(6) Uani 0.5 1 d D U P . .
F5_19^b F 0.960(3) 0.2800(12) 1.5495(15) 0.122(10) Uani 0.25 1 d D U P C 2
F5_19^a F 0.921(2) 0.2218(13) 1.5021(10) 0.077(9) Uani 0.25 1 d D U P C 1
F6_19^b F 0.911(2) 0.1920(14) 1.5098(12) 0.109(10) Uani 0.25 1 d D U P C 2
F6_19^a F 0.959(3) 0.2033(16) 1.5726(14) 0.119(10) Uani 0.25 1 d D U P C 1
F7_19^a F 1.008(3) 0.2871(10) 1.5764(13) 0.116(10) Uani 0.25 1 d D U P C 1
F7_19^b F 0.988(3) 0.2274(13) 1.5929(10) 0.092(9) Uani 0.25 1 d D U P C 2
O1_20^a O 0.955(3) 0.4748(15) 1.4553(14) 0.230(16) Uiso 0.475(13) 1 d D U P D 1
O2_20^a O 1.116(3) 0.456(2) 1.4425(18) 0.24(2) Uiso 0.475(13) 1 d D U P D 1
C3_20^a C 1.019(3) 0.4513(10) 1.4298(10) 0.196(17) Uiso 0.475(13) 1 d D U P D 1
C4_20^a C 0.988(2) 0.4070(13) 1.3709(12) 0.26(2) Uiso 0.475(13) 1 d D U P D 1
F5_20^a F 0.980(2) 0.4378(10) 1.3409(10) 0.165(11) Uiso 0.475(13) 1 d D U P D 1
F6_20^a F 1.065(3) 0.3752(14) 1.3578(13) 0.241(15) Uiso 0.475(13) 1 d D U P D 1
F7_20^a F 0.896(2) 0.3762(12) 1.3577(11) 0.189(13) Uiso 0.475(13) 1 d D U P D 1
O1_20^b O 0.998(2) 0.4344(12) 1.4697(11) 0.153(12) Uiso 0.464(15) 1 d D U P E 2
O2_20^b O 1.158(3) 0.450(2) 1.454(2) 0.27(2) Uiso 0.464(15) 1 d D U P E 2
C3_20^b C 1.061(3) 0.4376(11) 1.4412(11) 0.23(2) Uiso 0.464(15) 1 d D U P E 2
C4_20^b C 1.003(3) 0.4231(14) 1.3831(12) 0.234(18) Uiso 0.464(15) 1 d D U P E 2
F5_20^b F 0.915(3) 0.4483(17) 1.3801(18) 0.31(2) Uiso 0.464(15) 1 d D U P E 2
F6_20^b F 1.059(3) 0.4363(15) 1.3529(13) 0.238(17) Uiso 0.464(15) 1 d D U P E 2
F7_20^b F 0.965(3) 0.3668(10) 1.3614(10) 0.162(11) Uiso 0.464(15) 1 d D U P E 2
O1_21^a O 1.246(3) 0.4424(18) 1.3792(16) 0.244(18) Uiso 0.475(13) 1 d D U P D 1
O2_21^a O 1.315(3) 0.4535(19) 1.4666(15) 0.30(2) Uiso 0.475(13) 1 d D U P D 1
C3_21^a C 1.309(2) 0.4447(10) 1.4191(15) 0.29(2) Uiso 0.475(13) 1 d D U P D 1
C4_21^a C 1.419(3) 0.4323(16) 1.4044(16) 0.34(2) Uiso 0.475(13) 1 d D U P D 1
F5_21^a F 1.441(3) 0.3836(13) 1.4070(13) 0.231(14) Uiso 0.475(13) 1 d D U P D 1
F6_21^a F 1.491(4) 0.4741(19) 1.441(2) 0.42(3) Uiso 0.475(13) 1 d D U P D 1
F7_21^a F 1.408(4) 0.427(2) 1.3535(16) 0.37(2) Uiso 0.475(13) 1 d D U P D 1
O1_21^b O 1.405(6) 0.458(3) 1.4656(19) 0.27(3) Uiso 0.291(14) 1 d D U P F 2
O2_21^b O 1.509(4) 0.420(4) 1.404(2) 0.35(3) Uiso 0.291(14) 1 d D U P F 2
C3_21^b C 1.425(4) 0.4316(16) 1.4208(16) 0.33(3) Uiso 0.291(14) 1 d D U P F 2
C4_21^b C 1.338(3) 0.4045(19) 1.3693(17) 0.32(3) Uiso 0.291(14) 1 d D U P F 2
F5_21^b F 1.322(5) 0.444(2) 1.349(3) 0.35(3) Uiso 0.291(14) 1 d D U P F 2
F6_21^b F 1.248(3) 0.3806(19) 1.3705(16) 0.186(19) Uiso 0.291(14) 1 d D U P F 2
F7_21^b F 1.379(4) 0.363(2) 1.333(2) 0.32(3) Uiso 0.291(14) 1 d D U P F 2
O_31 O 1.0278(10) 0.7763(5) 1.0607(5) 0.136(5) Uani 1 1 d . . . . .
O_32 O 1.2796(7) 0.5641(4) 1.2194(4) 0.091(3) Uani 1 1 d . . . . .
O_33 O 0.9021(7) 0.1200(4) 1.2170(4) 0.093(3) 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
C1A_1 H1AA_1 0.9800 . ?
C1A_1 H1AB_1 0.9800 . ?
C1A_1 H1AC_1 0.9800 . ?
C1A_1 N2A_1 1.455(17) . ?
N2A_1 C3A_1 1.338(17) . ?
N2A_1 C7A_1 1.379(17) . ?
C3A_1 H3A_1 0.9500 . ?
C3A_1 C4A_1 1.364(14) . ?
C4A_1 C5A_1 1.377(14) . ?
C4A_1 C8A_1 1.514(14) . ?
C5A_1 H5A_1 0.9500 . ?
C5A_1 C6A_1 1.380(14) . ?
C6A_1 C7A_1 1.385(14) . ?
C6A_1 C10A_1 1.499(14) . ?
C7A_1 H7A_1 0.9500 . ?
C8A_1 O9A_1 1.266(17) . ?
C8A_1 N31A_1 1.325(17) . ?
C10A_1 O11A_1 1.186(16) . ?
C10A_1 N51A_1 1.336(19) . ?
C11A_1 H11A_1 0.9800 . ?
C11A_1 H11B_1 0.9800 . ?
C11A_1 H11C_1 0.9800 . ?
C11A_1 N12A_1 1.476(16) . ?
N12A_1 C13A_1 1.306(15) . ?
N12A_1 C17A_1 1.349(15) . ?
C13A_1 H13A_1 0.9500 . ?
C13A_1 C14A_1 1.361(14) . ?
C14A_1 C15A_1 1.395(14) . ?
C14A_1 C18A_1 1.470(14) . ?
C15A_1 H15A_1 0.9500 . ?
C15A_1 C16A_1 1.356(14) . ?
C16A_1 C17A_1 1.380(14) . ?
C16A_1 C20A_1 1.503(14) . ?
C17A_1 H17A_1 0.9500 . ?
C18A_1 O19A_1 1.274(18) . ?
C18A_1 N33A_1 1.293(18) . ?
C20A_1 O21A_1 1.194(15) . ?
C20A_1 N53A_1 1.329(17) . ?
C21A_1 H21A_1 0.9800 . ?
C21A_1 H21B_1 0.9800 . ?
C21A_1 H21C_1 0.9800 . ?
C21A_1 N22A_1 1.52(2) . ?
N22A_1 C23A_1 1.359(19) . ?
N22A_1 C27A_1 1.332(18) . ?
C23A_1 H23A_1 0.9500 . ?
C23A_1 C24A_1 1.357(15) . ?
C24A_1 C25A_1 1.391(15) . ?
C24A_1 C28A_1 1.487(15) . ?
C25A_1 H25A_1 0.9500 . ?
C25A_1 C26A_1 1.384(15) . ?
C26A_1 C27A_1 1.389(15) . ?
C26A_1 C30A_1 1.501(14) . ?
C27A_1 H27A_1 0.9500 . ?
C28A_1 O29A_1 1.22(2) . ?
C28A_1 N35A_1 1.27(2) . ?
C30A_1 O31A_1 1.183(17) . ?
C30A_1 N55A_1 1.43(2) . ?
N31A_1 H31A_1 0.8800 . ?
N31A_1 C32A_1 1.511(16) . ?
C32A_1 H32A_1 0.9900 . ?
C32A_1 H32B_1 0.9900 . ?
C32A_1 C43A_1 1.465(18) . ?
N33A_1 H33A_1 0.8800 . ?
N33A_1 C34A_1 1.457(15) . ?
C34A_1 H34A_1 0.9900 . ?
C34A_1 H34B_1 0.9900 . ?
C34A_1 C45A_1 1.498(18) . ?
N35A_1 H35A_1 0.8800 . ?
N35A_1 C36A_1 1.466(17) . ?
C36A_1 H36A_1 0.9900 . ?
C36A_1 H36B_1 0.9900 . ?
C36A_1 C47A_1 1.485(19) . ?
C37A_1 H37A_1 0.9900 . ?
C37A_1 H37B_1 0.9900 . ?
C37A_1 C38A_1 1.491(19) . ?
C37A_1 C48A_1 1.52(2) . ?
C38A_1 H38A_1 0.9800 . ?
C38A_1 H38B_1 0.9800 . ?
C38A_1 H38C_1 0.9800 . ?
C39A_1 H39A_1 0.9900 . ?
C39A_1 H39B_1 0.9900 . ?
C39A_1 C40A_1 1.498(16) . ?
C39A_1 C44A_1 1.495(17) . ?
C40A_1 H40A_1 0.9800 . ?
C40A_1 H40B_1 0.9800 . ?
C40A_1 H40C_1 0.9800 . ?
C41A_1 H41A_1 0.9900 . ?
C41A_1 H41B_1 0.9900 . ?
C41A_1 C42A_1 1.498(18) . ?
C41A_1 C46A_1 1.532(19) . ?
C42A_1 H42A_1 0.9800 . ?
C42A_1 H42B_1 0.9800 . ?
C42A_1 H42C_1 0.9800 . ?
C43A_1 C44A_1 1.429(14) . ?
C43A_1 C48A_1 1.405(15) . ?
C44A_1 C45A_1 1.438(14) . ?
C45A_1 C46A_1 1.406(14) . ?
C46A_1 C47A_1 1.419(15) . ?
C47A_1 C48A_1 1.394(15) . ?
N51A_1 H51A_1 0.8800 . ?
N51A_1 C52A_1 1.473(15) . ?
C52A_1 H52A_1 0.9900 . ?
C52A_1 H52B_1 0.9900 . ?
C52A_1 C63A_1 1.554(18) . ?
N53A_1 H53A_1 0.8800 . ?
N53A_1 C54A_1 1.487(16) . ?
C54A_1 H54A_1 0.9900 . ?
C54A_1 H54B_1 0.9900 . ?
C54A_1 C65A_1 1.541(18) . ?
N55A_1 H55A_1 0.8800 . ?
N55A_1 C56A_1 1.444(16) . ?
C56A_1 H56A_1 0.9900 . ?
C56A_1 H56B_1 0.9900 . ?
C56A_1 C67A_1 1.488(18) . ?
C57A_1 H57A_1 0.9900 . ?
C57A_1 H57B_1 0.9900 . ?
C57A_1 C58A_1 1.520(17) . ?
C57A_1 C68A_1 1.514(18) . ?
C58A_1 H58A_1 0.9800 . ?
C58A_1 H58B_1 0.9800 . ?
C58A_1 H58C_1 0.9800 . ?
C59A_1 H59A_1 0.9900 . ?
C59A_1 H59B_1 0.9900 . ?
C59A_1 C60A_1 1.513(18) . ?
C59A_1 C64A_1 1.531(18) . ?
C60A_1 H60A_1 0.9800 . ?
C60A_1 H60B_1 0.9800 . ?
C60A_1 H60C_1 0.9800 . ?
C61A_1 H61A_1 0.9900 . ?
C61A_1 H61B_1 0.9900 . ?
C61A_1 C62A_1 1.560(17) . ?
C61A_1 C66A_1 1.541(17) . ?
C62A_1 H62A_1 0.9800 . ?
C62A_1 H62B_1 0.9800 . ?
C62A_1 H62C_1 0.9800 . ?
C63A_1 C64A_1 1.397(14) . ?
C63A_1 C68A_1 1.406(14) . ?
C64A_1 C65A_1 1.382(14) . ?
C65A_1 C66A_1 1.382(14) . ?
C66A_1 C67A_1 1.400(14) . ?
C67A_1 C68A_1 1.399(14) . ?
C1B_2 H1BA_2 0.9800 . ?
C1B_2 H1BB_2 0.9800 . ?
C1B_2 H1BC_2 0.9800 . ?
C1B_2 N2B_2 1.480(16) . ?
N2B_2 C3B_2 1.323(15) . ?
N2B_2 C7B_2 1.297(15) . ?
C3B_2 H3B_2 0.9500 . ?
C3B_2 C4B_2 1.347(14) . ?
C4B_2 C5B_2 1.387(14) . ?
C4B_2 C8B_2 1.521(14) . ?
C5B_2 H5B_2 0.9500 . ?
C5B_2 C6B_2 1.378(14) . ?
C6B_2 C7B_2 1.385(14) . ?
C6B_2 C10B_2 1.492(14) . ?
C7B_2 H7B_2 0.9500 . ?
C8B_2 O9B_2 1.209(16) . ?
C8B_2 N31B_2 1.375(18) . ?
C10B_2 O11B_2 1.271(17) . ?
C10B_2 N51B_2 1.298(17) . ?
C11B_2 H11A_2 0.9800 . ?
C11B_2 H11B_2 0.9800 . ?
C11B_2 H11C_2 0.9800 . ?
C11B_2 N12B_2 1.470(17) . ?
N12B_2 C13B_2 1.332(16) . ?
N12B_2 C17B_2 1.338(16) . ?
C13B_2 H13B_2 0.9500 . ?
C13B_2 C14B_2 1.369(14) . ?
C14B_2 C15B_2 1.357(14) . ?
C14B_2 C18B_2 1.504(14) . ?
C15B_2 H15B_2 0.9500 . ?
C15B_2 C16B_2 1.373(14) . ?
C16B_2 C17B_2 1.374(14) . ?
C16B_2 C20B_2 1.490(14) . ?
C17B_2 H17B_2 0.9500 . ?
C18B_2 O19B_2 1.174(15) . ?
C18B_2 N33B_2 1.373(18) . ?
C20B_2 O21B_2 1.227(16) . ?
C20B_2 N53B_2 1.350(17) . ?
C21B_2 H21A_2 0.9800 . ?
C21B_2 H21B_2 0.9800 . ?
C21B_2 H21C_2 0.9800 . ?
C21B_2 N22B_2 1.492(18) . ?
N22B_2 C23B_2 1.324(17) . ?
N22B_2 C27B_2 1.347(17) . ?
C23B_2 H23B_2 0.9500 . ?
C23B_2 C24B_2 1.394(15) . ?
C24B_2 C25B_2 1.377(14) . ?
C24B_2 C28B_2 1.504(15) . ?
C25B_2 H25B_2 0.9500 . ?
C25B_2 C26B_2 1.392(15) . ?
C26B_2 C27B_2 1.373(15) . ?
C26B_2 C30B_2 1.523(14) . ?
C27B_2 H27B_2 0.9500 . ?
C28B_2 O29B_2 1.226(18) . ?
C28B_2 N35B_2 1.257(19) . ?
C30B_2 O31B_2 1.252(18) . ?
C30B_2 N55B_2 1.311(19) . ?
N31B_2 H31B_2 0.8800 . ?
N31B_2 C32B_2 1.454(15) . ?
C32B_2 H32A_2 0.9900 . ?
C32B_2 H32B_2 0.9900 . ?
C32B_2 C43B_2 1.546(18) . ?
N33B_2 H33B_2 0.8800 . ?
N33B_2 C34B_2 1.418(14) . ?
C34B_2 H34A_2 0.9900 . ?
C34B_2 H34B_2 0.9900 . ?
C34B_2 C45B_2 1.523(17) . ?
N35B_2 H35B_2 0.8800 . ?
N35B_2 C36B_2 1.446(15) . ?
C36B_2 H36A_2 0.9900 . ?
C36B_2 H36B_2 0.9900 . ?
C36B_2 C47B_2 1.548(18) . ?
C37B_2 H37A_2 0.9900 . ?
C37B_2 H37B_2 0.9900 . ?
C37B_2 C38B_2 1.531(16) . ?
C37B_2 C48B_2 1.546(17) . ?
C38B_2 H38A_2 0.9800 . ?
C38B_2 H38B_2 0.9800 . ?
C38B_2 H38C_2 0.9800 . ?
C39B_2 H39A_2 0.9900 . ?
C39B_2 H39B_2 0.9900 . ?
C39B_2 C40B_2 1.526(17) . ?
C39B_2 C44B_2 1.552(18) . ?
C40B_2 H40A_2 0.9800 . ?
C40B_2 H40B_2 0.9800 . ?
C40B_2 H40C_2 0.9800 . ?
C41B_2 H41A_2 0.9900 . ?
C41B_2 H41B_2 0.9900 . ?
C41B_2 C42B_2 1.568(17) . ?
C41B_2 C46B_2 1.548(18) . ?
C42B_2 H42A_2 0.9800 . ?
C42B_2 H42B_2 0.9800 . ?
C42B_2 H42C_2 0.9800 . ?
C43B_2 C44B_2 1.363(14) . ?
C43B_2 C48B_2 1.404(14) . ?
C44B_2 C45B_2 1.383(14) . ?
C45B_2 C46B_2 1.408(14) . ?
C46B_2 C47B_2 1.386(14) . ?
C47B_2 C48B_2 1.376(14) . ?
N51B_2 H51B_2 0.8800 . ?
N51B_2 C52B_2 1.483(16) . ?
C52B_2 H52A_2 0.9900 . ?
C52B_2 H52B_2 0.9900 . ?
C52B_2 C63B_2 1.531(18) . ?
N53B_2 H53B_2 0.8800 . ?
N53B_2 C54B_2 1.493(16) . ?
C54B_2 H54A_2 0.9900 . ?
C54B_2 H54B_2 0.9900 . ?
C54B_2 C65B_2 1.555(18) . ?
N55B_2 H55B_2 0.8800 . ?
N55B_2 C56B_2 1.490(16) . ?
C56B_2 H56A_2 0.9900 . ?
C56B_2 H56B_2 0.9900 . ?
C56B_2 C67B_2 1.535(19) . ?
C57B_2 H57A_2 0.9900 . ?
C57B_2 H57B_2 0.9900 . ?
C57B_2 C58B_2 1.531(17) . ?
C57B_2 C68B_2 1.495(18) . ?
C58B_2 H58A_2 0.9800 . ?
C58B_2 H58B_2 0.9800 . ?
C58B_2 H58C_2 0.9800 . ?
C59B_2 H59A_2 0.9900 . ?
C59B_2 H59B_2 0.9900 . ?
C59B_2 C60B_2 1.527(16) . ?
C59B_2 C64B_2 1.518(18) . ?
C60B_2 H60A_2 0.9800 . ?
C60B_2 H60B_2 0.9800 . ?
C60B_2 H60C_2 0.9800 . ?
C61B_2 H61A_2 0.9900 . ?
C61B_2 H61B_2 0.9900 . ?
C61B_2 C62B_2 1.606(19) . ?
C61B_2 C66B_2 1.551(19) . ?
C62B_2 H62A_2 0.9800 . ?
C62B_2 H62B_2 0.9800 . ?
C62B_2 H62C_2 0.9800 . ?
C63B_2 C64B_2 1.387(14) . ?
C63B_2 C68B_2 1.396(14) . ?
C64B_2 C65B_2 1.387(14) . ?
C65B_2 C66B_2 1.407(15) . ?
C66B_2 C67B_2 1.406(15) . ?
C67B_2 C68B_2 1.391(14) . ?
O1_11 C3_11 1.222(15) . ?
O2_11 C3_11 1.238(15) . ?
C3_11 C4_11 1.558(17) . ?
C4_11 F5_11 1.300(16) . ?
C4_11 F6_11 1.342(16) . ?
C4_11 F7_11 1.322(16) . ?
O1_12 C3_12 1.229(15) . ?
O2_12 C3_12 1.245(15) . ?
C3_12 C4_12 1.534(17) . ?
C4_12 F5_12 1.291(16) . ?
C4_12 F6_12 1.342(16) . ?
C4_12 F7_12 1.351(16) . ?
O1_13 C3_13 1.220(14) . ?
O2_13 C3_13 1.259(14) . ?
C3_13 C4_13 1.522(17) . ?
C4_13 F5_13 1.313(16) . ?
C4_13 F6_13 1.328(15) . ?
C4_13 F7_13 1.350(16) . ?
O1_14 C3_14 1.274(14) . ?
O2_14 C3_14 1.219(14) . ?
C3_14 C4_14 1.505(16) . ?
C4_14 F5_14 1.355(16) . ?
C4_14 F6_14 1.316(15) . ?
C4_14 F7_14 1.312(15) . ?
O1_15 C3_15 1.143(18) . ?
O2_15 H2_15 0.8400 . ?
O2_15 C3_15 1.229(18) . ?
C3_15 C4_15 1.541(18) . ?
C4_15 F5_15 1.317(17) . ?
C4_15 F6_15 1.273(17) . ?
C4_15 F7_15 1.332(17) . ?
O1_16 C3_16 1.107(18) . ?
O2_16 H2_16 0.8400 . ?
O2_16 C3_16 1.223(18) . ?
C3_16 C4_16 1.537(18) . ?
C4_16 F5_16 1.314(18) . ?
C4_16 F6_16 1.274(17) . ?
C4_16 F7_16 1.297(17) . ?
O1_17 C3_17 1.235(15) . ?
O2_17 C3_17 1.230(15) . ?
C3_17 C4_17 1.565(17) . ?
C4_17 F5_17^b 1.392(17) . ?
C4_17 F5_17^a 1.314(18) . ?
C4_17 F6_17^b 1.310(18) . ?
C4_17 F6_17^a 1.355(17) . ?
C4_17 F7_17^a 1.337(18) . ?
C4_17 F7_17^b 1.294(18) . ?
O1_18 C3_18 1.249(14) . ?
O2_18 C3_18 1.236(15) . ?
C3_18 C4_18 1.528(16) . ?
C4_18 F5_18^b 1.348(18) . ?
C4_18 F5_18^a 1.385(17) . ?
C4_18 F6_18^b 1.383(17) . ?
C4_18 F6_18^a 1.296(18) . ?
C4_18 F7_18^a 1.350(18) . ?
C4_18 F7_18^b 1.302(18) . ?
O1_19 C3_19 1.244(18) . ?
O2_19 C3_19 1.238(18) . ?
C3_19 C4_19 1.534(18) . ?
C4_19 F5_19^b 1.309(19) . ?
C4_19 F5_19^a 1.299(19) . ?
C4_19 F6_19^b 1.348(19) . ?
C4_19 F6_19^a 1.311(19) . ?
C4_19 F7_19^a 1.340(19) . ?
C4_19 F7_19^b 1.347(19) . ?
O1_20^a C3_20^a 1.21(2) . ?
O2_20^a C3_20^a 1.23(2) . ?
C3_20^a C4_20^a 1.54(2) . ?
C4_20^a F5_20^a 1.34(2) . ?
C4_20^a F6_20^a 1.33(2) . ?
C4_20^a F7_20^a 1.32(2) . ?
O1_20^b C3_20^b 1.24(2) . ?
O2_20^b C3_20^b 1.25(2) . ?
C3_20^b C4_20^b 1.54(2) . ?
C4_20^b F5_20^b 1.36(2) . ?
C4_20^b F6_20^b 1.32(2) . ?
C4_20^b F7_20^b 1.36(2) . ?
O1_21^a C3_21^a 1.23(2) . ?
O2_21^a C3_21^a 1.22(2) . ?
C3_21^a C4_21^a 1.57(2) . ?
C4_21^a F5_21^a 1.32(2) . ?
C4_21^a F6_21^a 1.33(2) . ?
C4_21^a F7_21^a 1.33(2) . ?
O1_21^b C3_21^b 1.23(2) . ?
O2_21^b C3_21^b 1.25(2) . ?
C3_21^b C4_21^b 1.55(2) . ?
C4_21^b F5_21^b 1.34(2) . ?
C4_21^b F6_21^b 1.31(2) . ?
C4_21^b F7_21^b 1.35(2) . ?

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
H1AA_1 C1A_1 H1AB_1 109.5 . . ?
H1AA_1 C1A_1 H1AC_1 109.5 . . ?
H1AB_1 C1A_1 H1AC_1 109.5 . . ?
N2A_1 C1A_1 H1AA_1 109.5 . . ?
N2A_1 C1A_1 H1AB_1 109.5 . . ?
N2A_1 C1A_1 H1AC_1 109.5 . . ?
C3A_1 N2A_1 C1A_1 118.8(13) . . ?
C3A_1 N2A_1 C7A_1 124.6(14) . . ?
C7A_1 N2A_1 C1A_1 116.6(13) . . ?
N2A_1 C3A_1 H3A_1 120.7 . . ?
N2A_1 C3A_1 C4A_1 118.5(15) . . ?
C4A_1 C3A_1 H3A_1 120.7 . . ?
C3A_1 C4A_1 C5A_1 120.1(14) . . ?
C3A_1 C4A_1 C8A_1 116.7(15) . . ?
C5A_1 C4A_1 C8A_1 123.2(15) . . ?
C4A_1 C5A_1 H5A_1 120.0 . . ?
C4A_1 C5A_1 C6A_1 120.0(14) . . ?
C6A_1 C5A_1 H5A_1 120.0 . . ?
C5A_1 C6A_1 C7A_1 120.5(14) . . ?
C5A_1 C6A_1 C10A_1 125.7(15) . . ?
C7A_1 C6A_1 C10A_1 113.6(15) . . ?
N2A_1 C7A_1 C6A_1 116.1(14) . . ?
N2A_1 C7A_1 H7A_1 121.9 . . ?
C6A_1 C7A_1 H7A_1 121.9 . . ?
O9A_1 C8A_1 C4A_1 117.9(16) . . ?
O9A_1 C8A_1 N31A_1 122.4(15) . . ?
N31A_1 C8A_1 C4A_1 119.0(16) . . ?
O11A_1 C10A_1 C6A_1 119.8(18) . . ?
O11A_1 C10A_1 N51A_1 125.5(15) . . ?
N51A_1 C10A_1 C6A_1 114.6(16) . . ?
H11A_1 C11A_1 H11B_1 109.5 . . ?
H11A_1 C11A_1 H11C_1 109.5 . . ?
H11B_1 C11A_1 H11C_1 109.5 . . ?
N12A_1 C11A_1 H11A_1 109.5 . . ?
N12A_1 C11A_1 H11B_1 109.5 . . ?
N12A_1 C11A_1 H11C_1 109.5 . . ?
C13A_1 N12A_1 C11A_1 120.6(12) . . ?
C13A_1 N12A_1 C17A_1 119.7(14) . . ?
C17A_1 N12A_1 C11A_1 119.6(12) . . ?
N12A_1 C13A_1 H13A_1 118.6 . . ?
N12A_1 C13A_1 C14A_1 122.9(15) . . ?
C14A_1 C13A_1 H13A_1 118.6 . . ?
C13A_1 C14A_1 C15A_1 117.1(13) . . ?
C13A_1 C14A_1 C18A_1 120.8(15) . . ?
C15A_1 C14A_1 C18A_1 122.1(14) . . ?
C14A_1 C15A_1 H15A_1 119.3 . . ?
C16A_1 C15A_1 C14A_1 121.4(14) . . ?
C16A_1 C15A_1 H15A_1 119.3 . . ?
C15A_1 C16A_1 C17A_1 117.1(13) . . ?
C15A_1 C16A_1 C20A_1 126.7(14) . . ?
C17A_1 C16A_1 C20A_1 115.7(14) . . ?
N12A_1 C17A_1 C16A_1 121.7(14) . . ?
N12A_1 C17A_1 H17A_1 119.1 . . ?
C16A_1 C17A_1 H17A_1 119.1 . . ?
O19A_1 C18A_1 C14A_1 116.5(17) . . ?
O19A_1 C18A_1 N33A_1 122.4(15) . . ?
N33A_1 C18A_1 C14A_1 121.1(17) . . ?
O21A_1 C20A_1 C16A_1 121.1(16) . . ?
O21A_1 C20A_1 N53A_1 122.4(15) . . ?
N53A_1 C20A_1 C16A_1 116.0(15) . . ?
H21A_1 C21A_1 H21B_1 109.5 . . ?
H21A_1 C21A_1 H21C_1 109.5 . . ?
H21B_1 C21A_1 H21C_1 109.5 . . ?
N22A_1 C21A_1 H21A_1 109.5 . . ?
N22A_1 C21A_1 H21B_1 109.5 . . ?
N22A_1 C21A_1 H21C_1 109.5 . . ?
C23A_1 N22A_1 C21A_1 118.0(15) . . ?
C27A_1 N22A_1 C21A_1 120.8(16) . . ?
C27A_1 N22A_1 C23A_1 121.1(18) . . ?
N22A_1 C23A_1 H23A_1 118.7 . . ?
N22A_1 C23A_1 C24A_1 122.6(18) . . ?
C24A_1 C23A_1 H23A_1 118.7 . . ?
C23A_1 C24A_1 C25A_1 117.1(17) . . ?
C23A_1 C24A_1 C28A_1 119(2) . . ?
C25A_1 C24A_1 C28A_1 123.5(18) . . ?
C24A_1 C25A_1 H25A_1 120.1 . . ?
C26A_1 C25A_1 C24A_1 119.9(16) . . ?
C26A_1 C25A_1 H25A_1 120.1 . . ?
C25A_1 C26A_1 C27A_1 120.5(16) . . ?
C25A_1 C26A_1 C30A_1 125.6(16) . . ?
C27A_1 C26A_1 C30A_1 113.6(16) . . ?
N22A_1 C27A_1 C26A_1 118.3(18) . . ?
N22A_1 C27A_1 H27A_1 120.8 . . ?
C26A_1 C27A_1 H27A_1 120.8 . . ?
O29A_1 C28A_1 C24A_1 113(2) . . ?
O29A_1 C28A_1 N35A_1 126.9(19) . . ?
N35A_1 C28A_1 C24A_1 120(2) . . ?
O31A_1 C30A_1 C26A_1 124.9(19) . . ?
O31A_1 C30A_1 N55A_1 121.9(16) . . ?
N55A_1 C30A_1 C26A_1 113.1(16) . . ?
C8A_1 N31A_1 H31A_1 120.2 . . ?
C8A_1 N31A_1 C32A_1 119.6(12) . . ?
C32A_1 N31A_1 H31A_1 120.2 . . ?
N31A_1 C32A_1 H32A_1 109.5 . . ?
N31A_1 C32A_1 H32B_1 109.5 . . ?
H32A_1 C32A_1 H32B_1 108.0 . . ?
C43A_1 C32A_1 N31A_1 110.9(11) . . ?
C43A_1 C32A_1 H32A_1 109.5 . . ?
C43A_1 C32A_1 H32B_1 109.5 . . ?
C18A_1 N33A_1 H33A_1 119.6 . . ?
C18A_1 N33A_1 C34A_1 120.9(14) . . ?
C34A_1 N33A_1 H33A_1 119.6 . . ?
N33A_1 C34A_1 H34A_1 109.8 . . ?
N33A_1 C34A_1 H34B_1 109.8 . . ?
N33A_1 C34A_1 C45A_1 109.4(11) . . ?
H34A_1 C34A_1 H34B_1 108.2 . . ?
C45A_1 C34A_1 H34A_1 109.8 . . ?
C45A_1 C34A_1 H34B_1 109.8 . . ?
C28A_1 N35A_1 H35A_1 120.4 . . ?
C28A_1 N35A_1 C36A_1 119.2(16) . . ?
C36A_1 N35A_1 H35A_1 120.4 . . ?
N35A_1 C36A_1 H36A_1 108.7 . . ?
N35A_1 C36A_1 H36B_1 108.7 . . ?
N35A_1 C36A_1 C47A_1 114.2(12) . . ?
H36A_1 C36A_1 H36B_1 107.6 . . ?
C47A_1 C36A_1 H36A_1 108.7 . . ?
C47A_1 C36A_1 H36B_1 108.7 . . ?
H37A_1 C37A_1 H37B_1 107.5 . . ?
C38A_1 C37A_1 H37A_1 108.5 . . ?
C38A_1 C37A_1 H37B_1 108.5 . . ?
C38A_1 C37A_1 C48A_1 114.9(14) . . ?
C48A_1 C37A_1 H37A_1 108.5 . . ?
C48A_1 C37A_1 H37B_1 108.5 . . ?
C37A_1 C38A_1 H38A_1 109.5 . . ?
C37A_1 C38A_1 H38B_1 109.5 . . ?
C37A_1 C38A_1 H38C_1 109.5 . . ?
H38A_1 C38A_1 H38B_1 109.5 . . ?
H38A_1 C38A_1 H38C_1 109.5 . . ?
H38B_1 C38A_1 H38C_1 109.5 . . ?
H39A_1 C39A_1 H39B_1 107.9 . . ?
C40A_1 C39A_1 H39A_1 109.2 . . ?
C40A_1 C39A_1 H39B_1 109.2 . . ?
C44A_1 C39A_1 H39A_1 109.2 . . ?
C44A_1 C39A_1 H39B_1 109.2 . . ?
C44A_1 C39A_1 C40A_1 112.1(11) . . ?
C39A_1 C40A_1 H40A_1 109.5 . . ?
C39A_1 C40A_1 H40B_1 109.5 . . ?
C39A_1 C40A_1 H40C_1 109.5 . . ?
H40A_1 C40A_1 H40B_1 109.5 . . ?
H40A_1 C40A_1 H40C_1 109.5 . . ?
H40B_1 C40A_1 H40C_1 109.5 . . ?
H41A_1 C41A_1 H41B_1 108.3 . . ?
C42A_1 C41A_1 H41A_1 109.8 . . ?
C42A_1 C41A_1 H41B_1 109.8 . . ?
C42A_1 C41A_1 C46A_1 109.3(12) . . ?
C46A_1 C41A_1 H41A_1 109.8 . . ?
C46A_1 C41A_1 H41B_1 109.8 . . ?
C41A_1 C42A_1 H42A_1 109.5 . . ?
C41A_1 C42A_1 H42B_1 109.5 . . ?
C41A_1 C42A_1 H42C_1 109.5 . . ?
H42A_1 C42A_1 H42B_1 109.5 . . ?
H42A_1 C42A_1 H42C_1 109.5 . . ?
H42B_1 C42A_1 H42C_1 109.5 . . ?
C44A_1 C43A_1 C32A_1 119.0(14) . . ?
C48A_1 C43A_1 C32A_1 119.5(15) . . ?
C48A_1 C43A_1 C44A_1 121.1(16) . . ?
C43A_1 C44A_1 C39A_1 121.9(13) . . ?
C43A_1 C44A_1 C45A_1 118.4(14) . . ?
C45A_1 C44A_1 C39A_1 119.6(13) . . ?
C44A_1 C45A_1 C34A_1 119.9(14) . . ?
C46A_1 C45A_1 C34A_1 118.8(14) . . ?
C46A_1 C45A_1 C44A_1 120.6(15) . . ?
C45A_1 C46A_1 C41A_1 119.4(15) . . ?
C45A_1 C46A_1 C47A_1 118.2(16) . . ?
C47A_1 C46A_1 C41A_1 122.1(15) . . ?
C46A_1 C47A_1 C36A_1 118.0(15) . . ?
C48A_1 C47A_1 C36A_1 119.2(16) . . ?
C48A_1 C47A_1 C46A_1 122.7(17) . . ?
C43A_1 C48A_1 C37A_1 121.9(15) . . ?
C47A_1 C48A_1 C37A_1 119.5(15) . . ?
C47A_1 C48A_1 C43A_1 118.6(17) . . ?
C10A_1 N51A_1 H51A_1 120.9 . . ?
C10A_1 N51A_1 C52A_1 118.2(13) . . ?
C52A_1 N51A_1 H51A_1 120.9 . . ?
N51A_1 C52A_1 H52A_1 109.4 . . ?
N51A_1 C52A_1 H52B_1 109.4 . . ?
N51A_1 C52A_1 C63A_1 111.4(11) . . ?
H52A_1 C52A_1 H52B_1 108.0 . . ?
C63A_1 C52A_1 H52A_1 109.4 . . ?
C63A_1 C52A_1 H52B_1 109.4 . . ?
C20A_1 N53A_1 H53A_1 119.8 . . ?
C20A_1 N53A_1 C54A_1 120.3(12) . . ?
C54A_1 N53A_1 H53A_1 119.8 . . ?
N53A_1 C54A_1 H54A_1 109.3 . . ?
N53A_1 C54A_1 H54B_1 109.3 . . ?
N53A_1 C54A_1 C65A_1 111.7(11) . . ?
H54A_1 C54A_1 H54B_1 107.9 . . ?
C65A_1 C54A_1 H54A_1 109.3 . . ?
C65A_1 C54A_1 H54B_1 109.3 . . ?
C30A_1 N55A_1 H55A_1 120.1 . . ?
C30A_1 N55A_1 C56A_1 119.8(13) . . ?
C56A_1 N55A_1 H55A_1 120.1 . . ?
N55A_1 C56A_1 H56A_1 109.0 . . ?
N55A_1 C56A_1 H56B_1 109.0 . . ?
N55A_1 C56A_1 C67A_1 113.0(12) . . ?
H56A_1 C56A_1 H56B_1 107.8 . . ?
C67A_1 C56A_1 H56A_1 109.0 . . ?
C67A_1 C56A_1 H56B_1 109.0 . . ?
H57A_1 C57A_1 H57B_1 107.7 . . ?
C58A_1 C57A_1 H57A_1 108.9 . . ?
C58A_1 C57A_1 H57B_1 108.9 . . ?
C68A_1 C57A_1 H57A_1 108.9 . . ?
C68A_1 C57A_1 H57B_1 108.9 . . ?
C68A_1 C57A_1 C58A_1 113.5(12) . . ?
C57A_1 C58A_1 H58A_1 109.5 . . ?
C57A_1 C58A_1 H58B_1 109.5 . . ?
C57A_1 C58A_1 H58C_1 109.5 . . ?
H58A_1 C58A_1 H58B_1 109.5 . . ?
H58A_1 C58A_1 H58C_1 109.5 . . ?
H58B_1 C58A_1 H58C_1 109.5 . . ?
H59A_1 C59A_1 H59B_1 107.1 . . ?
C60A_1 C59A_1 H59A_1 107.8 . . ?
C60A_1 C59A_1 H59B_1 107.8 . . ?
C60A_1 C59A_1 C64A_1 118.0(12) . . ?
C64A_1 C59A_1 H59A_1 107.8 . . ?
C64A_1 C59A_1 H59B_1 107.8 . . ?
C59A_1 C60A_1 H60A_1 109.5 . . ?
C59A_1 C60A_1 H60B_1 109.5 . . ?
C59A_1 C60A_1 H60C_1 109.5 . . ?
H60A_1 C60A_1 H60B_1 109.5 . . ?
H60A_1 C60A_1 H60C_1 109.5 . . ?
H60B_1 C60A_1 H60C_1 109.5 . . ?
H61A_1 C61A_1 H61B_1 108.1 . . ?
C62A_1 C61A_1 H61A_1 109.6 . . ?
C62A_1 C61A_1 H61B_1 109.6 . . ?
C66A_1 C61A_1 H61A_1 109.6 . . ?
C66A_1 C61A_1 H61B_1 109.6 . . ?
C66A_1 C61A_1 C62A_1 110.4(11) . . ?
C61A_1 C62A_1 H62A_1 109.5 . . ?
C61A_1 C62A_1 H62B_1 109.5 . . ?
C61A_1 C62A_1 H62C_1 109.5 . . ?
H62A_1 C62A_1 H62B_1 109.5 . . ?
H62A_1 C62A_1 H62C_1 109.5 . . ?
H62B_1 C62A_1 H62C_1 109.5 . . ?
C64A_1 C63A_1 C52A_1 120.2(14) . . ?
C64A_1 C63A_1 C68A_1 120.2(15) . . ?
C68A_1 C63A_1 C52A_1 119.4(14) . . ?
C63A_1 C64A_1 C59A_1 116.4(13) . . ?
C65A_1 C64A_1 C59A_1 123.9(14) . . ?
C65A_1 C64A_1 C63A_1 119.6(15) . . ?
C64A_1 C65A_1 C54A_1 117.5(14) . . ?
C64A_1 C65A_1 C66A_1 120.0(15) . . ?
C66A_1 C65A_1 C54A_1 122.5(14) . . ?
C65A_1 C66A_1 C61A_1 117.0(14) . . ?
C65A_1 C66A_1 C67A_1 122.0(15) . . ?
C67A_1 C66A_1 C61A_1 121.1(14) . . ?
C66A_1 C67A_1 C56A_1 121.1(14) . . ?
C68A_1 C67A_1 C56A_1 120.9(14) . . ?
C68A_1 C67A_1 C66A_1 117.9(15) . . ?
C63A_1 C68A_1 C57A_1 120.6(14) . . ?
C67A_1 C68A_1 C57A_1 118.9(14) . . ?
C67A_1 C68A_1 C63A_1 120.2(15) . . ?
H1BA_2 C1B_2 H1BB_2 109.5 . . ?
H1BA_2 C1B_2 H1BC_2 109.5 . . ?
H1BB_2 C1B_2 H1BC_2 109.5 . . ?
N2B_2 C1B_2 H1BA_2 109.5 . . ?
N2B_2 C1B_2 H1BB_2 109.5 . . ?
N2B_2 C1B_2 H1BC_2 109.5 . . ?
C3B_2 N2B_2 C1B_2 119.7(13) . . ?
C7B_2 N2B_2 C1B_2 121.1(13) . . ?
C7B_2 N2B_2 C3B_2 119.2(15) . . ?
N2B_2 C3B_2 H3B_2 118.6 . . ?
N2B_2 C3B_2 C4B_2 122.7(16) . . ?
C4B_2 C3B_2 H3B_2 118.6 . . ?
C3B_2 C4B_2 C5B_2 118.4(14) . . ?
C3B_2 C4B_2 C8B_2 117.1(15) . . ?
C5B_2 C4B_2 C8B_2 124.4(15) . . ?
C4B_2 C5B_2 H5B_2 120.3 . . ?
C6B_2 C5B_2 C4B_2 119.4(14) . . ?
C6B_2 C5B_2 H5B_2 120.3 . . ?
C5B_2 C6B_2 C7B_2 116.8(14) . . ?
C5B_2 C6B_2 C10B_2 122.6(15) . . ?
C7B_2 C6B_2 C10B_2 120.6(15) . . ?
N2B_2 C7B_2 C6B_2 123.4(15) . . ?
N2B_2 C7B_2 H7B_2 118.3 . . ?
C6B_2 C7B_2 H7B_2 118.3 . . ?
O9B_2 C8B_2 C4B_2 120.8(17) . . ?
O9B_2 C8B_2 N31B_2 121.4(15) . . ?
N31B_2 C8B_2 C4B_2 117.8(16) . . ?
O11B_2 C10B_2 C6B_2 118.8(16) . . ?
O11B_2 C10B_2 N51B_2 120.1(15) . . ?
N51B_2 C10B_2 C6B_2 121.1(17) . . ?
H11A_2 C11B_2 H11B_2 109.5 . . ?
H11A_2 C11B_2 H11C_2 109.5 . . ?
H11B_2 C11B_2 H11C_2 109.5 . . ?
N12B_2 C11B_2 H11A_2 109.5 . . ?
N12B_2 C11B_2 H11B_2 109.5 . . ?
N12B_2 C11B_2 H11C_2 109.5 . . ?
C13B_2 N12B_2 C11B_2 119.1(13) . . ?
C13B_2 N12B_2 C17B_2 123.0(15) . . ?
C17B_2 N12B_2 C11B_2 117.9(13) . . ?
N12B_2 C13B_2 H13B_2 119.6 . . ?
N12B_2 C13B_2 C14B_2 120.8(15) . . ?
C14B_2 C13B_2 H13B_2 119.6 . . ?
C13B_2 C14B_2 C18B_2 113.6(14) . . ?
C15B_2 C14B_2 C13B_2 117.9(14) . . ?
C15B_2 C14B_2 C18B_2 128.4(15) . . ?
C14B_2 C15B_2 H15B_2 119.9 . . ?
C14B_2 C15B_2 C16B_2 120.2(14) . . ?
C16B_2 C15B_2 H15B_2 119.9 . . ?
C15B_2 C16B_2 C17B_2 121.0(14) . . ?
C15B_2 C16B_2 C20B_2 125.5(15) . . ?
C17B_2 C16B_2 C20B_2 113.5(15) . . ?
N12B_2 C17B_2 C16B_2 117.0(15) . . ?
N12B_2 C17B_2 H17B_2 121.5 . . ?
C16B_2 C17B_2 H17B_2 121.5 . . ?
O19B_2 C18B_2 C14B_2 125.0(17) . . ?
O19B_2 C18B_2 N33B_2 122.5(14) . . ?
N33B_2 C18B_2 C14B_2 112.4(15) . . ?
O21B_2 C20B_2 C16B_2 124.1(17) . . ?
O21B_2 C20B_2 N53B_2 118.7(15) . . ?
N53B_2 C20B_2 C16B_2 116.8(15) . . ?
H21A_2 C21B_2 H21B_2 109.5 . . ?
H21A_2 C21B_2 H21C_2 109.5 . . ?
H21B_2 C21B_2 H21C_2 109.5 . . ?
N22B_2 C21B_2 H21A_2 109.5 . . ?
N22B_2 C21B_2 H21B_2 109.5 . . ?
N22B_2 C21B_2 H21C_2 109.5 . . ?
C23B_2 N22B_2 C21B_2 120.5(14) . . ?
C23B_2 N22B_2 C27B_2 123.8(15) . . ?
C27B_2 N22B_2 C21B_2 115.6(14) . . ?
N22B_2 C23B_2 H23B_2 120.4 . . ?
N22B_2 C23B_2 C24B_2 119.2(16) . . ?
C24B_2 C23B_2 H23B_2 120.4 . . ?
C23B_2 C24B_2 C28B_2 118.8(17) . . ?
C25B_2 C24B_2 C23B_2 117.7(15) . . ?
C25B_2 C24B_2 C28B_2 123.5(16) . . ?
C24B_2 C25B_2 H25B_2 119.0 . . ?
C24B_2 C25B_2 C26B_2 121.9(15) . . ?
C26B_2 C25B_2 H25B_2 119.0 . . ?
C25B_2 C26B_2 C30B_2 127.5(16) . . ?
C27B_2 C26B_2 C25B_2 117.6(15) . . ?
C27B_2 C26B_2 C30B_2 114.8(16) . . ?
N22B_2 C27B_2 C26B_2 119.5(16) . . ?
N22B_2 C27B_2 H27B_2 120.2 . . ?
C26B_2 C27B_2 H27B_2 120.2 . . ?
O29B_2 C28B_2 C24B_2 112.8(18) . . ?
O29B_2 C28B_2 N35B_2 128.0(17) . . ?
N35B_2 C28B_2 C24B_2 119.1(19) . . ?
O31B_2 C30B_2 C26B_2 116.5(17) . . ?
O31B_2 C30B_2 N55B_2 126.6(16) . . ?
N55B_2 C30B_2 C26B_2 116.0(17) . . ?
C8B_2 N31B_2 H31B_2 120.0 . . ?
C8B_2 N31B_2 C32B_2 120.0(12) . . ?
C32B_2 N31B_2 H31B_2 120.0 . . ?
N31B_2 C32B_2 H32A_2 109.2 . . ?
N31B_2 C32B_2 H32B_2 109.2 . . ?
N31B_2 C32B_2 C43B_2 111.9(11) . . ?
H32A_2 C32B_2 H32B_2 107.9 . . ?
C43B_2 C32B_2 H32A_2 109.2 . . ?
C43B_2 C32B_2 H32B_2 109.2 . . ?
C18B_2 N33B_2 H33B_2 119.5 . . ?
C18B_2 N33B_2 C34B_2 120.9(12) . . ?
C34B_2 N33B_2 H33B_2 119.5 . . ?
N33B_2 C34B_2 H34A_2 108.3 . . ?
N33B_2 C34B_2 H34B_2 108.3 . . ?
N33B_2 C34B_2 C45B_2 115.8(11) . . ?
H34A_2 C34B_2 H34B_2 107.4 . . ?
C45B_2 C34B_2 H34A_2 108.3 . . ?
C45B_2 C34B_2 H34B_2 108.3 . . ?
C28B_2 N35B_2 H35B_2 120.5 . . ?
C28B_2 N35B_2 C36B_2 119.0(14) . . ?
C36B_2 N35B_2 H35B_2 120.5 . . ?
N35B_2 C36B_2 H36A_2 109.5 . . ?
N35B_2 C36B_2 H36B_2 109.5 . . ?
N35B_2 C36B_2 C47B_2 110.8(11) . . ?
H36A_2 C36B_2 H36B_2 108.1 . . ?
C47B_2 C36B_2 H36A_2 109.5 . . ?
C47B_2 C36B_2 H36B_2 109.5 . . ?
H37A_2 C37B_2 H37B_2 107.9 . . ?
C38B_2 C37B_2 H37A_2 109.2 . . ?
C38B_2 C37B_2 H37B_2 109.2 . . ?
C38B_2 C37B_2 C48B_2 112.2(11) . . ?
C48B_2 C37B_2 H37A_2 109.2 . . ?
C48B_2 C37B_2 H37B_2 109.2 . . ?
C37B_2 C38B_2 H38A_2 109.5 . . ?
C37B_2 C38B_2 H38B_2 109.5 . . ?
C37B_2 C38B_2 H38C_2 109.5 . . ?
H38A_2 C38B_2 H38B_2 109.5 . . ?
H38A_2 C38B_2 H38C_2 109.5 . . ?
H38B_2 C38B_2 H38C_2 109.5 . . ?
H39A_2 C39B_2 H39B_2 108.0 . . ?
C40B_2 C39B_2 H39A_2 109.4 . . ?
C40B_2 C39B_2 H39B_2 109.4 . . ?
C40B_2 C39B_2 C44B_2 111.4(10) . . ?
C44B_2 C39B_2 H39A_2 109.4 . . ?
C44B_2 C39B_2 H39B_2 109.4 . . ?
C39B_2 C40B_2 H40A_2 109.5 . . ?
C39B_2 C40B_2 H40B_2 109.5 . . ?
C39B_2 C40B_2 H40C_2 109.5 . . ?
H40A_2 C40B_2 H40B_2 109.5 . . ?
H40A_2 C40B_2 H40C_2 109.5 . . ?
H40B_2 C40B_2 H40C_2 109.5 . . ?
H41A_2 C41B_2 H41B_2 107.8 . . ?
C42B_2 C41B_2 H41A_2 109.0 . . ?
C42B_2 C41B_2 H41B_2 109.0 . . ?
C46B_2 C41B_2 H41A_2 109.0 . . ?
C46B_2 C41B_2 H41B_2 109.0 . . ?
C46B_2 C41B_2 C42B_2 112.8(11) . . ?
C41B_2 C42B_2 H42A_2 109.5 . . ?
C41B_2 C42B_2 H42B_2 109.5 . . ?
C41B_2 C42B_2 H42C_2 109.5 . . ?
H42A_2 C42B_2 H42B_2 109.5 . . ?
H42A_2 C42B_2 H42C_2 109.5 . . ?
H42B_2 C42B_2 H42C_2 109.5 . . ?
C44B_2 C43B_2 C32B_2 120.9(13) . . ?
C44B_2 C43B_2 C48B_2 119.9(15) . . ?
C48B_2 C43B_2 C32B_2 119.2(13) . . ?
C43B_2 C44B_2 C39B_2 121.2(14) . . ?
C43B_2 C44B_2 C45B_2 120.0(15) . . ?
C45B_2 C44B_2 C39B_2 118.8(13) . . ?
C44B_2 C45B_2 C34B_2 119.6(13) . . ?
C44B_2 C45B_2 C46B_2 120.6(14) . . ?
C46B_2 C45B_2 C34B_2 119.6(13) . . ?
C45B_2 C46B_2 C41B_2 120.6(13) . . ?
C47B_2 C46B_2 C41B_2 120.3(13) . . ?
C47B_2 C46B_2 C45B_2 119.1(15) . . ?
C46B_2 C47B_2 C36B_2 119.6(13) . . ?
C48B_2 C47B_2 C36B_2 120.7(13) . . ?
C48B_2 C47B_2 C46B_2 119.7(15) . . ?
C43B_2 C48B_2 C37B_2 119.1(14) . . ?
C47B_2 C48B_2 C37B_2 119.9(13) . . ?
C47B_2 C48B_2 C43B_2 120.8(15) . . ?
C10B_2 N51B_2 H51B_2 119.7 . . ?
C10B_2 N51B_2 C52B_2 120.7(14) . . ?
C52B_2 N51B_2 H51B_2 119.7 . . ?
N51B_2 C52B_2 H52A_2 109.8 . . ?
N51B_2 C52B_2 H52B_2 109.8 . . ?
N51B_2 C52B_2 C63B_2 109.3(11) . . ?
H52A_2 C52B_2 H52B_2 108.3 . . ?
C63B_2 C52B_2 H52A_2 109.8 . . ?
C63B_2 C52B_2 H52B_2 109.8 . . ?
C20B_2 N53B_2 H53B_2 120.2 . . ?
C20B_2 N53B_2 C54B_2 119.5(12) . . ?
C54B_2 N53B_2 H53B_2 120.2 . . ?
N53B_2 C54B_2 H54A_2 109.2 . . ?
N53B_2 C54B_2 H54B_2 109.2 . . ?
N53B_2 C54B_2 C65B_2 111.9(11) . . ?
H54A_2 C54B_2 H54B_2 107.9 . . ?
C65B_2 C54B_2 H54A_2 109.2 . . ?
C65B_2 C54B_2 H54B_2 109.2 . . ?
C30B_2 N55B_2 H55B_2 122.4 . . ?
C30B_2 N55B_2 C56B_2 115.1(14) . . ?
C56B_2 N55B_2 H55B_2 122.4 . . ?
N55B_2 C56B_2 H56A_2 109.5 . . ?
N55B_2 C56B_2 H56B_2 109.5 . . ?
N55B_2 C56B_2 C67B_2 110.6(12) . . ?
H56A_2 C56B_2 H56B_2 108.1 . . ?
C67B_2 C56B_2 H56A_2 109.5 . . ?
C67B_2 C56B_2 H56B_2 109.5 . . ?
H57A_2 C57B_2 H57B_2 108.0 . . ?
C58B_2 C57B_2 H57A_2 109.4 . . ?
C58B_2 C57B_2 H57B_2 109.4 . . ?
C68B_2 C57B_2 H57A_2 109.4 . . ?
C68B_2 C57B_2 H57B_2 109.4 . . ?
C68B_2 C57B_2 C58B_2 111.2(11) . . ?
C57B_2 C58B_2 H58A_2 109.5 . . ?
C57B_2 C58B_2 H58B_2 109.5 . . ?
C57B_2 C58B_2 H58C_2 109.5 . . ?
H58A_2 C58B_2 H58B_2 109.5 . . ?
H58A_2 C58B_2 H58C_2 109.5 . . ?
H58B_2 C58B_2 H58C_2 109.5 . . ?
H59A_2 C59B_2 H59B_2 107.8 . . ?
C60B_2 C59B_2 H59A_2 109.0 . . ?
C60B_2 C59B_2 H59B_2 109.0 . . ?
C64B_2 C59B_2 H59A_2 109.0 . . ?
C64B_2 C59B_2 H59B_2 109.0 . . ?
C64B_2 C59B_2 C60B_2 113.0(11) . . ?
C59B_2 C60B_2 H60A_2 109.5 . . ?
C59B_2 C60B_2 H60B_2 109.5 . . ?
C59B_2 C60B_2 H60C_2 109.5 . . ?
H60A_2 C60B_2 H60B_2 109.5 . . ?
H60A_2 C60B_2 H60C_2 109.5 . . ?
H60B_2 C60B_2 H60C_2 109.5 . . ?
H61A_2 C61B_2 H61B_2 107.8 . . ?
C62B_2 C61B_2 H61A_2 109.1 . . ?
C62B_2 C61B_2 H61B_2 109.1 . . ?
C66B_2 C61B_2 H61A_2 109.1 . . ?
C66B_2 C61B_2 H61B_2 109.1 . . ?
C66B_2 C61B_2 C62B_2 112.6(12) . . ?
C61B_2 C62B_2 H62A_2 109.5 . . ?
C61B_2 C62B_2 H62B_2 109.5 . . ?
C61B_2 C62B_2 H62C_2 109.5 . . ?
H62A_2 C62B_2 H62B_2 109.5 . . ?
H62A_2 C62B_2 H62C_2 109.5 . . ?
H62B_2 C62B_2 H62C_2 109.5 . . ?
C64B_2 C63B_2 C52B_2 116.3(14) . . ?
C64B_2 C63B_2 C68B_2 121.4(15) . . ?
C68B_2 C63B_2 C52B_2 122.1(14) . . ?
C63B_2 C64B_2 C59B_2 120.3(14) . . ?
C65B_2 C64B_2 C59B_2 121.3(13) . . ?
C65B_2 C64B_2 C63B_2 118.4(15) . . ?
C64B_2 C65B_2 C54B_2 121.1(14) . . ?
C64B_2 C65B_2 C66B_2 122.1(16) . . ?
C66B_2 C65B_2 C54B_2 116.4(14) . . ?
C65B_2 C66B_2 C61B_2 120.2(14) . . ?
C67B_2 C66B_2 C61B_2 122.0(15) . . ?
C67B_2 C66B_2 C65B_2 117.8(16) . . ?
C66B_2 C67B_2 C56B_2 121.5(15) . . ?
C68B_2 C67B_2 C56B_2 117.9(14) . . ?
C68B_2 C67B_2 C66B_2 120.6(16) . . ?
C63B_2 C68B_2 C57B_2 118.7(14) . . ?
C67B_2 C68B_2 C57B_2 121.9(14) . . ?
C67B_2 C68B_2 C63B_2 119.4(15) . . ?
O1_11 C3_11 O2_11 129.6(17) . . ?
O1_11 C3_11 C4_11 116.1(16) . . ?
O2_11 C3_11 C4_11 114.3(16) . . ?
F5_11 C4_11 C3_11 113.3(16) . . ?
F5_11 C4_11 F6_11 103.1(15) . . ?
F5_11 C4_11 F7_11 113.8(17) . . ?
F6_11 C4_11 C3_11 108.2(13) . . ?
F7_11 C4_11 C3_11 111.2(13) . . ?
F7_11 C4_11 F6_11 106.5(15) . . ?
O1_12 C3_12 O2_12 128.3(17) . . ?
O1_12 C3_12 C4_12 118.2(17) . . ?
O2_12 C3_12 C4_12 113.5(16) . . ?
F5_12 C4_12 C3_12 113.9(16) . . ?
F5_12 C4_12 F6_12 108.3(16) . . ?
F5_12 C4_12 F7_12 106.6(16) . . ?
F6_12 C4_12 C3_12 110.3(13) . . ?
F6_12 C4_12 F7_12 106.8(15) . . ?
F7_12 C4_12 C3_12 110.6(13) . . ?
O1_13 C3_13 O2_13 129.0(16) . . ?
O1_13 C3_13 C4_13 116.8(16) . . ?
O2_13 C3_13 C4_13 114.2(15) . . ?
F5_13 C4_13 C3_13 111.2(13) . . ?
F5_13 C4_13 F6_13 111.2(16) . . ?
F5_13 C4_13 F7_13 103.4(15) . . ?
F6_13 C4_13 C3_13 115.1(15) . . ?
F6_13 C4_13 F7_13 102.9(15) . . ?
F7_13 C4_13 C3_13 112.1(14) . . ?
O1_14 C3_14 C4_14 113.7(15) . . ?
O2_14 C3_14 O1_14 129.9(16) . . ?
O2_14 C3_14 C4_14 116.4(16) . . ?
F5_14 C4_14 C3_14 112.7(14) . . ?
F6_14 C4_14 C3_14 114.0(13) . . ?
F6_14 C4_14 F5_14 102.9(15) . . ?
F7_14 C4_14 C3_14 115.6(15) . . ?
F7_14 C4_14 F5_14 103.0(15) . . ?
F7_14 C4_14 F6_14 107.4(15) . . ?
C3_15 O2_15 H2_15 109.5 . . ?
O1_15 C3_15 O2_15 129(2) . . ?
O1_15 C3_15 C4_15 117(2) . . ?
O2_15 C3_15 C4_15 114(2) . . ?
F5_15 C4_15 C3_15 105.3(17) . . ?
F5_15 C4_15 F7_15 102.2(17) . . ?
F6_15 C4_15 C3_15 109.9(15) . . ?
F6_15 C4_15 F5_15 106.0(18) . . ?
F6_15 C4_15 F7_15 114.2(19) . . ?
F7_15 C4_15 C3_15 117.8(18) . . ?
C3_16 O2_16 H2_16 109.5 . . ?
O1_16 C3_16 O2_16 127(3) . . ?
O1_16 C3_16 C4_16 116(2) . . ?
O2_16 C3_16 C4_16 117(2) . . ?
F5_16 C4_16 C3_16 116.0(18) . . ?
F6_16 C4_16 C3_16 108.9(15) . . ?
F6_16 C4_16 F5_16 110.9(19) . . ?
F6_16 C4_16 F7_16 110.4(19) . . ?
F7_16 C4_16 C3_16 102.5(17) . . ?
F7_16 C4_16 F5_16 107.7(19) . . ?
O1_17 C3_17 C4_17 119.3(16) . . ?
O2_17 C3_17 O1_17 128.1(16) . . ?
O2_17 C3_17 C4_17 112.6(15) . . ?
F5_17^b C4_17 C3_17 106.2(14) . . ?
F5_17^a C4_17 C3_17 114.5(19) . . ?
F5_17^a C4_17 F6_17^a 103.7(19) . . ?
F5_17^a C4_17 F7_17^a 118(2) . . ?
F6_17^b C4_17 C3_17 110.0(16) . . ?
F6_17^b C4_17 F5_17^b 105.2(18) . . ?
F6_17^a C4_17 C3_17 106.3(14) . . ?
F7_17^a C4_17 C3_17 107.7(17) . . ?
F7_17^a C4_17 F6_17^a 106.2(19) . . ?
F7_17^b C4_17 C3_17 117.4(19) . . ?
F7_17^b C4_17 F5_17^b 102.6(18) . . ?
F7_17^b C4_17 F6_17^b 114(2) . . ?
O1_18 C3_18 C4_18 116.2(16) . . ?
O2_18 C3_18 O1_18 127.0(16) . . ?
O2_18 C3_18 C4_18 116.9(16) . . ?
F5_18^b C4_18 C3_18 108.8(17) . . ?
F5_18^b C4_18 F6_18^b 103.4(17) . . ?
F5_18^a C4_18 C3_18 105.4(15) . . ?
F6_18^b C4_18 C3_18 108.4(15) . . ?
F6_18^a C4_18 C3_18 115.5(17) . . ?
F6_18^a C4_18 F5_18^a 105.7(19) . . ?
F6_18^a C4_18 F7_18^a 114(2) . . ?
F7_18^a C4_18 C3_18 110.3(18) . . ?
F7_18^a C4_18 F5_18^a 105.0(18) . . ?
F7_18^b C4_18 C3_18 116.9(17) . . ?
F7_18^b C4_18 F5_18^b 114(2) . . ?
F7_18^b C4_18 F6_18^b 103.6(19) . . ?
O1_19 C3_19 C4_19 112.5(19) . . ?
O2_19 C3_19 O1_19 130(2) . . ?
O2_19 C3_19 C4_19 117(2) . . ?
F5_19^b C4_19 C3_19 118(2) . . ?
F5_19^b C4_19 F6_19^b 104(2) . . ?
F5_19^b C4_19 F7_19^b 107(2) . . ?
F5_19^a C4_19 C3_19 110.4(19) . . ?
F5_19^a C4_19 F6_19^a 111(2) . . ?
F5_19^a C4_19 F7_19^a 109(2) . . ?
F6_19^b C4_19 C3_19 113(2) . . ?
F6_19^a C4_19 C3_19 113(2) . . ?
F6_19^a C4_19 F7_19^a 110(2) . . ?
F7_19^a C4_19 C3_19 102(2) . . ?
F7_19^b C4_19 C3_19 109(2) . . ?
F7_19^b C4_19 F6_19^b 105(2) . . ?
O1_20^a C3_20^a O2_20^a 131(3) . . ?
O1_20^a C3_20^a C4_20^a 122(3) . . ?
O2_20^a C3_20^a C4_20^a 107(3) . . ?
F5_20^a C4_20^a C3_20^a 105(2) . . ?
F6_20^a C4_20^a C3_20^a 110(2) . . ?
F6_20^a C4_20^a F5_20^a 107(3) . . ?
F7_20^a C4_20^a C3_20^a 116(2) . . ?
F7_20^a C4_20^a F5_20^a 106(2) . . ?
F7_20^a C4_20^a F6_20^a 113(3) . . ?
O1_20^b C3_20^b O2_20^b 129(3) . . ?
O1_20^b C3_20^b C4_20^b 111(2) . . ?
O2_20^b C3_20^b C4_20^b 120(3) . . ?
F5_20^b C4_20^b C3_20^b 114(3) . . ?
F5_20^b C4_20^b F7_20^b 102(3) . . ?
F6_20^b C4_20^b C3_20^b 115(3) . . ?
F6_20^b C4_20^b F5_20^b 106(3) . . ?
F6_20^b C4_20^b F7_20^b 113(3) . . ?
F7_20^b C4_20^b C3_20^b 107(2) . . ?
O1_21^a C3_21^a C4_21^a 110(3) . . ?
O2_21^a C3_21^a O1_21^a 141(3) . . ?
O2_21^a C3_21^a C4_21^a 109(2) . . ?
F5_21^a C4_21^a C3_21^a 110(2) . . ?
F5_21^a C4_21^a F6_21^a 108(3) . . ?
F5_21^a C4_21^a F7_21^a 110(3) . . ?
F6_21^a C4_21^a C3_21^a 108(3) . . ?
F6_21^a C4_21^a F7_21^a 116(3) . . ?
F7_21^a C4_21^a C3_21^a 105(2) . . ?
O1_21^b C3_21^b O2_21^b 134(4) . . ?
O1_21^b C3_21^b C4_21^b 121(3) . . ?
O2_21^b C3_21^b C4_21^b 104(3) . . ?
F5_21^b C4_21^b C3_21^b 107(3) . . ?
F5_21^b C4_21^b F7_21^b 106(3) . . ?
F6_21^b C4_21^b C3_21^b 121(3) . . ?
F6_21^b C4_21^b F5_21^b 110(3) . . ?
F6_21^b C4_21^b F7_21^b 106(3) . . ?
F7_21^b C4_21^b C3_21^b 106(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
C1A_1 N2A_1 C3A_1 C4A_1 178.4(16) . . . . ?
C1A_1 N2A_1 C7A_1 C6A_1 179.5(15) . . . . ?
N2A_1 C3A_1 C4A_1 C5A_1 1(2) . . . . ?
N2A_1 C3A_1 C4A_1 C8A_1 -178.2(15) . . . . ?
C3A_1 N2A_1 C7A_1 C6A_1 -1(2) . . . . ?
C3A_1 C4A_1 C5A_1 C6A_1 2(2) . . . . ?
C3A_1 C4A_1 C8A_1 O9A_1 16(2) . . . . ?
C3A_1 C4A_1 C8A_1 N31A_1 -173.3(15) . . . . ?
C4A_1 C5A_1 C6A_1 C7A_1 -4(2) . . . . ?
C4A_1 C5A_1 C6A_1 C10A_1 -178.5(15) . . . . ?
C4A_1 C8A_1 N31A_1 C32A_1 -174.6(13) . . . . ?
C5A_1 C4A_1 C8A_1 O9A_1 -162.9(16) . . . . ?
C5A_1 C4A_1 C8A_1 N31A_1 8(2) . . . . ?
C5A_1 C6A_1 C7A_1 N2A_1 4(2) . . . . ?
C5A_1 C6A_1 C10A_1 O11A_1 -150.6(17) . . . . ?
C5A_1 C6A_1 C10A_1 N51A_1 27(2) . . . . ?
C6A_1 C10A_1 N51A_1 C52A_1 179.3(12) . . . . ?
C7A_1 N2A_1 C3A_1 C4A_1 -1(3) . . . . ?
C7A_1 C6A_1 C10A_1 O11A_1 34(2) . . . . ?
C7A_1 C6A_1 C10A_1 N51A_1 -148.1(14) . . . . ?
C8A_1 C4A_1 C5A_1 C6A_1 -179.7(15) . . . . ?
C8A_1 N31A_1 C32A_1 C43A_1 150.8(14) . . . . ?
O9A_1 C8A_1 N31A_1 C32A_1 -4(2) . . . . ?
C10A_1 C6A_1 C7A_1 N2A_1 178.9(14) . . . . ?
C10A_1 N51A_1 C52A_1 C63A_1 148.4(13) . . . . ?
O11A_1 C10A_1 N51A_1 C52A_1 -3(2) . . . . ?
C11A_1 N12A_1 C13A_1 C14A_1 177.9(13) . . . . ?
C11A_1 N12A_1 C17A_1 C16A_1 -176.5(13) . . . . ?
N12A_1 C13A_1 C14A_1 C15A_1 -2(2) . . . . ?
N12A_1 C13A_1 C14A_1 C18A_1 180.0(14) . . . . ?
C13A_1 N12A_1 C17A_1 C16A_1 1(2) . . . . ?
C13A_1 C14A_1 C15A_1 C16A_1 1(2) . . . . ?
C13A_1 C14A_1 C18A_1 O19A_1 26(2) . . . . ?
C13A_1 C14A_1 C18A_1 N33A_1 -154.7(15) . . . . ?
C14A_1 C15A_1 C16A_1 C17A_1 0(2) . . . . ?
C14A_1 C15A_1 C16A_1 C20A_1 171.5(14) . . . . ?
C14A_1 C18A_1 N33A_1 C34A_1 174.4(13) . . . . ?
C15A_1 C14A_1 C18A_1 O19A_1 -152.3(15) . . . . ?
C15A_1 C14A_1 C18A_1 N33A_1 27(2) . . . . ?
C15A_1 C16A_1 C17A_1 N12A_1 -1(2) . . . . ?
C15A_1 C16A_1 C20A_1 O21A_1 -169.8(15) . . . . ?
C15A_1 C16A_1 C20A_1 N53A_1 18(2) . . . . ?
C16A_1 C20A_1 N53A_1 C54A_1 178.2(12) . . . . ?
C17A_1 N12A_1 C13A_1 C14A_1 0(2) . . . . ?
C17A_1 C16A_1 C20A_1 O21A_1 2(2) . . . . ?
C17A_1 C16A_1 C20A_1 N53A_1 -170.2(13) . . . . ?
C18A_1 C14A_1 C15A_1 C16A_1 179.8(14) . . . . ?
C18A_1 N33A_1 C34A_1 C45A_1 164.4(15) . . . . ?
O19A_1 C18A_1 N33A_1 C34A_1 -6(2) . . . . ?
C20A_1 C16A_1 C17A_1 N12A_1 -173.7(12) . . . . ?
C20A_1 N53A_1 C54A_1 C65A_1 132.3(14) . . . . ?
O21A_1 C20A_1 N53A_1 C54A_1 6(2) . . . . ?
C21A_1 N22A_1 C23A_1 C24A_1 176.6(17) . . . . ?
C21A_1 N22A_1 C27A_1 C26A_1 -175.5(15) . . . . ?
N22A_1 C23A_1 C24A_1 C25A_1 3(3) . . . . ?
N22A_1 C23A_1 C24A_1 C28A_1 -175.6(17) . . . . ?
C23A_1 N22A_1 C27A_1 C26A_1 8(2) . . . . ?
C23A_1 C24A_1 C25A_1 C26A_1 -1(3) . . . . ?
C23A_1 C24A_1 C28A_1 O29A_1 11(3) . . . . ?
C23A_1 C24A_1 C28A_1 N35A_1 -173(2) . . . . ?
C24A_1 C25A_1 C26A_1 C27A_1 3(3) . . . . ?
C24A_1 C25A_1 C26A_1 C30A_1 176.5(17) . . . . ?
C24A_1 C28A_1 N35A_1 C36A_1 -178.4(16) . . . . ?
C25A_1 C24A_1 C28A_1 O29A_1 -168(2) . . . . ?
C25A_1 C24A_1 C28A_1 N35A_1 8(3) . . . . ?
C25A_1 C26A_1 C27A_1 N22A_1 -6(3) . . . . ?
C25A_1 C26A_1 C30A_1 O31A_1 -151.6(18) . . . . ?
C25A_1 C26A_1 C30A_1 N55A_1 31(2) . . . . ?
C26A_1 C30A_1 N55A_1 C56A_1 179.2(13) . . . . ?
C27A_1 N22A_1 C23A_1 C24A_1 -7(3) . . . . ?
C27A_1 C26A_1 C30A_1 O31A_1 23(3) . . . . ?
C27A_1 C26A_1 C30A_1 N55A_1 -155.2(15) . . . . ?
C28A_1 C24A_1 C25A_1 C26A_1 177.7(17) . . . . ?
C28A_1 N35A_1 C36A_1 C47A_1 157.5(18) . . . . ?
O29A_1 C28A_1 N35A_1 C36A_1 -3(4) . . . . ?
C30A_1 C26A_1 C27A_1 N22A_1 179.2(15) . . . . ?
C30A_1 N55A_1 C56A_1 C67A_1 143.6(14) . . . . ?
O31A_1 C30A_1 N55A_1 C56A_1 1(2) . . . . ?
N31A_1 C32A_1 C43A_1 C44A_1 103.3(13) . . . . ?
N31A_1 C32A_1 C43A_1 C48A_1 -83.8(15) . . . . ?
C32A_1 C43A_1 C44A_1 C39A_1 -8.4(17) . . . . ?
C32A_1 C43A_1 C44A_1 C45A_1 174.1(11) . . . . ?
C32A_1 C43A_1 C48A_1 C37A_1 11.6(19) . . . . ?
C32A_1 C43A_1 C48A_1 C47A_1 -170.9(12) . . . . ?
N33A_1 C34A_1 C45A_1 C44A_1 -89.7(14) . . . . ?
N33A_1 C34A_1 C45A_1 C46A_1 100.0(14) . . . . ?
C34A_1 C45A_1 C46A_1 C41A_1 -8.3(18) . . . . ?
C34A_1 C45A_1 C46A_1 C47A_1 177.3(11) . . . . ?
N35A_1 C36A_1 C47A_1 C46A_1 -86.5(17) . . . . ?
N35A_1 C36A_1 C47A_1 C48A_1 97.1(16) . . . . ?
C36A_1 C47A_1 C48A_1 C37A_1 -6.9(19) . . . . ?
C36A_1 C47A_1 C48A_1 C43A_1 175.5(12) . . . . ?
C38A_1 C37A_1 C48A_1 C43A_1 -93.5(18) . . . . ?
C38A_1 C37A_1 C48A_1 C47A_1 89.0(17) . . . . ?
C39A_1 C44A_1 C45A_1 C34A_1 6.5(16) . . . . ?
C39A_1 C44A_1 C45A_1 C46A_1 176.7(11) . . . . ?
C40A_1 C39A_1 C44A_1 C43A_1 88.8(14) . . . . ?
C40A_1 C39A_1 C44A_1 C45A_1 -93.8(14) . . . . ?
C41A_1 C46A_1 C47A_1 C36A_1 5.8(19) . . . . ?
C41A_1 C46A_1 C47A_1 C48A_1 -177.9(12) . . . . ?
C42A_1 C41A_1 C46A_1 C45A_1 94.3(16) . . . . ?
C42A_1 C41A_1 C46A_1 C47A_1 -91.5(16) . . . . ?
C43A_1 C44A_1 C45A_1 C34A_1 -176.1(11) . . . . ?
C43A_1 C44A_1 C45A_1 C46A_1 -5.8(17) . . . . ?
C44A_1 C43A_1 C48A_1 C37A_1 -175.6(12) . . . . ?
C44A_1 C43A_1 C48A_1 C47A_1 2.0(19) . . . . ?
C44A_1 C45A_1 C46A_1 C41A_1 -178.6(11) . . . . ?
C44A_1 C45A_1 C46A_1 C47A_1 7.0(18) . . . . ?
C45A_1 C46A_1 C47A_1 C36A_1 -180.0(12) . . . . ?
C45A_1 C46A_1 C47A_1 C48A_1 -4(2) . . . . ?
C46A_1 C47A_1 C48A_1 C37A_1 176.8(12) . . . . ?
C46A_1 C47A_1 C48A_1 C43A_1 -1(2) . . . . ?
C48A_1 C43A_1 C44A_1 C39A_1 178.7(11) . . . . ?
C48A_1 C43A_1 C44A_1 C45A_1 1.3(18) . . . . ?
N51A_1 C52A_1 C63A_1 C64A_1 -83.8(14) . . . . ?
N51A_1 C52A_1 C63A_1 C68A_1 102.2(14) . . . . ?
C52A_1 C63A_1 C64A_1 C59A_1 6.1(17) . . . . ?
C52A_1 C63A_1 C64A_1 C65A_1 -168.9(11) . . . . ?
C52A_1 C63A_1 C68A_1 C57A_1 -4.2(18) . . . . ?
C52A_1 C63A_1 C68A_1 C67A_1 170.1(11) . . . . ?
N53A_1 C54A_1 C65A_1 C64A_1 104.5(13) . . . . ?
N53A_1 C54A_1 C65A_1 C66A_1 -77.4(15) . . . . ?
C54A_1 C65A_1 C66A_1 C61A_1 1.2(17) . . . . ?
C54A_1 C65A_1 C66A_1 C67A_1 -176.7(11) . . . . ?
N55A_1 C56A_1 C67A_1 C66A_1 102.0(15) . . . . ?
N55A_1 C56A_1 C67A_1 C68A_1 -79.9(16) . . . . ?
C56A_1 C67A_1 C68A_1 C57A_1 -2.2(18) . . . . ?
C56A_1 C67A_1 C68A_1 C63A_1 -176.7(12) . . . . ?
C58A_1 C57A_1 C68A_1 C63A_1 86.1(15) . . . . ?
C58A_1 C57A_1 C68A_1 C67A_1 -88.3(16) . . . . ?
C59A_1 C64A_1 C65A_1 C54A_1 -0.2(18) . . . . ?
C59A_1 C64A_1 C65A_1 C66A_1 -178.3(12) . . . . ?
C60A_1 C59A_1 C64A_1 C63A_1 -90.1(15) . . . . ?
C60A_1 C59A_1 C64A_1 C65A_1 84.6(16) . . . . ?
C61A_1 C66A_1 C67A_1 C56A_1 0.1(18) . . . . ?
C61A_1 C66A_1 C67A_1 C68A_1 -178.1(11) . . . . ?
C62A_1 C61A_1 C66A_1 C65A_1 -88.4(14) . . . . ?
C62A_1 C61A_1 C66A_1 C67A_1 89.6(15) . . . . ?
C63A_1 C64A_1 C65A_1 C54A_1 174.4(11) . . . . ?
C63A_1 C64A_1 C65A_1 C66A_1 -3.7(18) . . . . ?
C64A_1 C63A_1 C68A_1 C57A_1 -178.2(11) . . . . ?
C64A_1 C63A_1 C68A_1 C67A_1 -3.9(18) . . . . ?
C64A_1 C65A_1 C66A_1 C61A_1 179.3(10) . . . . ?
C64A_1 C65A_1 C66A_1 C67A_1 1.3(19) . . . . ?
C65A_1 C66A_1 C67A_1 C56A_1 177.9(12) . . . . ?
C65A_1 C66A_1 C67A_1 C68A_1 -0.2(18) . . . . ?
C66A_1 C67A_1 C68A_1 C57A_1 175.9(11) . . . . ?
C66A_1 C67A_1 C68A_1 C63A_1 1.5(18) . . . . ?
C68A_1 C63A_1 C64A_1 C59A_1 -180.0(11) . . . . ?
C68A_1 C63A_1 C64A_1 C65A_1 5.0(18) . . . . ?
C1B_2 N2B_2 C3B_2 C4B_2 179.8(13) . . . . ?
C1B_2 N2B_2 C7B_2 C6B_2 -178.2(13) . . . . ?
N2B_2 C3B_2 C4B_2 C5B_2 -2(2) . . . . ?
N2B_2 C3B_2 C4B_2 C8B_2 -179.1(12) . . . . ?
C3B_2 N2B_2 C7B_2 C6B_2 -1(2) . . . . ?
C3B_2 C4B_2 C5B_2 C6B_2 0(2) . . . . ?
C3B_2 C4B_2 C8B_2 O9B_2 4(2) . . . . ?
C3B_2 C4B_2 C8B_2 N31B_2 -179.1(13) . . . . ?
C4B_2 C5B_2 C6B_2 C7B_2 1(2) . . . . ?
C4B_2 C5B_2 C6B_2 C10B_2 -177.9(13) . . . . ?
C4B_2 C8B_2 N31B_2 C32B_2 -177.9(11) . . . . ?
C5B_2 C4B_2 C8B_2 O9B_2 -173.1(14) . . . . ?
C5B_2 C4B_2 C8B_2 N31B_2 4(2) . . . . ?
C5B_2 C6B_2 C7B_2 N2B_2 -1(2) . . . . ?
C5B_2 C6B_2 C10B_2 O11B_2 -153.7(14) . . . . ?
C5B_2 C6B_2 C10B_2 N51B_2 26(2) . . . . ?
C6B_2 C10B_2 N51B_2 C52B_2 177.3(12) . . . . ?
C7B_2 N2B_2 C3B_2 C4B_2 3(2) . . . . ?
C7B_2 C6B_2 C10B_2 O11B_2 27(2) . . . . ?
C7B_2 C6B_2 C10B_2 N51B_2 -153.0(15) . . . . ?
C8B_2 C4B_2 C5B_2 C6B_2 176.9(13) . . . . ?
C8B_2 N31B_2 C32B_2 C43B_2 139.5(13) . . . . ?
O9B_2 C8B_2 N31B_2 C32B_2 -1(2) . . . . ?
C10B_2 C6B_2 C7B_2 N2B_2 178.2(13) . . . . ?
C10B_2 N51B_2 C52B_2 C63B_2 169.9(13) . . . . ?
O11B_2 C10B_2 N51B_2 C52B_2 -3(2) . . . . ?
C11B_2 N12B_2 C13B_2 C14B_2 178.7(16) . . . . ?
C11B_2 N12B_2 C17B_2 C16B_2 179.6(15) . . . . ?
N12B_2 C13B_2 C14B_2 C15B_2 4(2) . . . . ?
N12B_2 C13B_2 C14B_2 C18B_2 -179.6(14) . . . . ?
C13B_2 N12B_2 C17B_2 C16B_2 1(2) . . . . ?
C13B_2 C14B_2 C15B_2 C16B_2 -4(2) . . . . ?
C13B_2 C14B_2 C18B_2 O19B_2 30(2) . . . . ?
C13B_2 C14B_2 C18B_2 N33B_2 -153.0(14) . . . . ?
C14B_2 C15B_2 C16B_2 C17B_2 2(2) . . . . ?
C14B_2 C15B_2 C16B_2 C20B_2 179.6(15) . . . . ?
C14B_2 C18B_2 N33B_2 C34B_2 179.5(12) . . . . ?
C15B_2 C14B_2 C18B_2 O19B_2 -154.6(17) . . . . ?
C15B_2 C14B_2 C18B_2 N33B_2 23(2) . . . . ?
C15B_2 C16B_2 C17B_2 N12B_2 -1(2) . . . . ?
C15B_2 C16B_2 C20B_2 O21B_2 -160.6(16) . . . . ?
C15B_2 C16B_2 C20B_2 N53B_2 11(2) . . . . ?
C16B_2 C20B_2 N53B_2 C54B_2 -174.7(12) . . . . ?
C17B_2 N12B_2 C13B_2 C14B_2 -3(2) . . . . ?
C17B_2 C16B_2 C20B_2 O21B_2 17(2) . . . . ?
C17B_2 C16B_2 C20B_2 N53B_2 -171.1(14) . . . . ?
C18B_2 C14B_2 C15B_2 C16B_2 -179.5(15) . . . . ?
C18B_2 N33B_2 C34B_2 C45B_2 146.1(13) . . . . ?
O19B_2 C18B_2 N33B_2 C34B_2 -3(2) . . . . ?
C20B_2 C16B_2 C17B_2 N12B_2 -178.5(14) . . . . ?
C20B_2 N53B_2 C54B_2 C65B_2 154.4(13) . . . . ?
C21B_2 N22B_2 C23B_2 C24B_2 -176.1(16) . . . . ?
C21B_2 N22B_2 C27B_2 C26B_2 179.2(16) . . . . ?
O21B_2 C20B_2 N53B_2 C54B_2 -2(2) . . . . ?
N22B_2 C23B_2 C24B_2 C25B_2 -5(2) . . . . ?
N22B_2 C23B_2 C24B_2 C28B_2 176.4(16) . . . . ?
C23B_2 N22B_2 C27B_2 C26B_2 -3(3) . . . . ?
C23B_2 C24B_2 C25B_2 C26B_2 1(3) . . . . ?
C23B_2 C24B_2 C28B_2 O29B_2 22(2) . . . . ?
C23B_2 C24B_2 C28B_2 N35B_2 -158.9(16) . . . . ?
C24B_2 C25B_2 C26B_2 C27B_2 2(3) . . . . ?
C24B_2 C25B_2 C26B_2 C30B_2 179.2(16) . . . . ?
C24B_2 C28B_2 N35B_2 C36B_2 -179.1(13) . . . . ?
C25B_2 C24B_2 C28B_2 O29B_2 -155.9(17) . . . . ?
C25B_2 C24B_2 C28B_2 N35B_2 23(3) . . . . ?
C25B_2 C26B_2 C27B_2 N22B_2 -1(2) . . . . ?
C25B_2 C26B_2 C30B_2 O31B_2 -155.9(18) . . . . ?
C25B_2 C26B_2 C30B_2 N55B_2 14(3) . . . . ?
C26B_2 C30B_2 N55B_2 C56B_2 -178.0(12) . . . . ?
C27B_2 N22B_2 C23B_2 C24B_2 6(3) . . . . ?
C27B_2 C26B_2 C30B_2 O31B_2 22(2) . . . . ?
C27B_2 C26B_2 C30B_2 N55B_2 -168.1(16) . . . . ?
C28B_2 C24B_2 C25B_2 C26B_2 179.6(17) . . . . ?
C28B_2 N35B_2 C36B_2 C47B_2 146.5(14) . . . . ?
O29B_2 C28B_2 N35B_2 C36B_2 -1(3) . . . . ?
C30B_2 C26B_2 C27B_2 N22B_2 -178.8(14) . . . . ?
C30B_2 N55B_2 C56B_2 C67B_2 154.6(14) . . . . ?
O31B_2 C30B_2 N55B_2 C56B_2 -9(2) . . . . ?
N31B_2 C32B_2 C43B_2 C44B_2 105.4(14) . . . . ?
N31B_2 C32B_2 C43B_2 C48B_2 -76.4(14) . . . . ?
C32B_2 C43B_2 C44B_2 C39B_2 -2.1(18) . . . . ?
C32B_2 C43B_2 C44B_2 C45B_2 177.0(11) . . . . ?
C32B_2 C43B_2 C48B_2 C37B_2 -1.8(17) . . . . ?
C32B_2 C43B_2 C48B_2 C47B_2 -177.0(11) . . . . ?
N33B_2 C34B_2 C45B_2 C44B_2 -79.0(16) . . . . ?
N33B_2 C34B_2 C45B_2 C46B_2 106.6(14) . . . . ?
C34B_2 C45B_2 C46B_2 C41B_2 -5.5(18) . . . . ?
C34B_2 C45B_2 C46B_2 C47B_2 174.4(11) . . . . ?
N35B_2 C36B_2 C47B_2 C46B_2 -82.6(15) . . . . ?
N35B_2 C36B_2 C47B_2 C48B_2 100.5(14) . . . . ?
C36B_2 C47B_2 C48B_2 C37B_2 1.2(18) . . . . ?
C36B_2 C47B_2 C48B_2 C43B_2 176.4(11) . . . . ?
C38B_2 C37B_2 C48B_2 C43B_2 -88.5(14) . . . . ?
C38B_2 C37B_2 C48B_2 C47B_2 86.7(15) . . . . ?
C39B_2 C44B_2 C45B_2 C34B_2 5.3(17) . . . . ?
C39B_2 C44B_2 C45B_2 C46B_2 179.6(11) . . . . ?
C40B_2 C39B_2 C44B_2 C43B_2 86.3(15) . . . . ?
C40B_2 C39B_2 C44B_2 C45B_2 -92.8(15) . . . . ?
C41B_2 C46B_2 C47B_2 C36B_2 2.9(18) . . . . ?
C41B_2 C46B_2 C47B_2 C48B_2 179.9(11) . . . . ?
C42B_2 C41B_2 C46B_2 C45B_2 89.0(14) . . . . ?
C42B_2 C41B_2 C46B_2 C47B_2 -90.9(15) . . . . ?
C43B_2 C44B_2 C45B_2 C34B_2 -173.8(11) . . . . ?
C43B_2 C44B_2 C45B_2 C46B_2 0.5(19) . . . . ?
C44B_2 C43B_2 C48B_2 C37B_2 176.4(11) . . . . ?
C44B_2 C43B_2 C48B_2 C47B_2 1.2(19) . . . . ?
C44B_2 C45B_2 C46B_2 C41B_2 -179.9(12) . . . . ?
C44B_2 C45B_2 C46B_2 C47B_2 0.1(19) . . . . ?
C45B_2 C46B_2 C47B_2 C36B_2 -177.1(11) . . . . ?
C45B_2 C46B_2 C47B_2 C48B_2 -0.1(18) . . . . ?
C46B_2 C47B_2 C48B_2 C37B_2 -175.7(11) . . . . ?
C46B_2 C47B_2 C48B_2 C43B_2 -0.5(19) . . . . ?
C48B_2 C43B_2 C44B_2 C39B_2 179.8(11) . . . . ?
C48B_2 C43B_2 C44B_2 C45B_2 -1.2(19) . . . . ?
N51B_2 C52B_2 C63B_2 C64B_2 -91.0(13) . . . . ?
N51B_2 C52B_2 C63B_2 C68B_2 94.5(15) . . . . ?
C52B_2 C63B_2 C64B_2 C59B_2 5.3(17) . . . . ?
C52B_2 C63B_2 C64B_2 C65B_2 -176.1(11) . . . . ?
C52B_2 C63B_2 C68B_2 C57B_2 -5.7(18) . . . . ?
C52B_2 C63B_2 C68B_2 C67B_2 174.2(12) . . . . ?
N53B_2 C54B_2 C65B_2 C64B_2 100.1(15) . . . . ?
N53B_2 C54B_2 C65B_2 C66B_2 -86.7(15) . . . . ?
C54B_2 C65B_2 C66B_2 C61B_2 12.1(18) . . . . ?
C54B_2 C65B_2 C66B_2 C67B_2 -169.5(11) . . . . ?
N55B_2 C56B_2 C67B_2 C66B_2 92.8(15) . . . . ?
N55B_2 C56B_2 C67B_2 C68B_2 -85.9(15) . . . . ?
C56B_2 C67B_2 C68B_2 C57B_2 2.1(19) . . . . ?
C56B_2 C67B_2 C68B_2 C63B_2 -177.8(11) . . . . ?
C58B_2 C57B_2 C68B_2 C63B_2 90.4(15) . . . . ?
C58B_2 C57B_2 C68B_2 C67B_2 -89.5(16) . . . . ?
C59B_2 C64B_2 C65B_2 C54B_2 -8.9(18) . . . . ?
C59B_2 C64B_2 C65B_2 C66B_2 178.2(12) . . . . ?
C60B_2 C59B_2 C64B_2 C63B_2 -91.2(14) . . . . ?
C60B_2 C59B_2 C64B_2 C65B_2 90.3(15) . . . . ?
C61B_2 C66B_2 C67B_2 C56B_2 -5.6(19) . . . . ?
C61B_2 C66B_2 C67B_2 C68B_2 173.2(12) . . . . ?
C62B_2 C61B_2 C66B_2 C65B_2 -93.8(16) . . . . ?
C62B_2 C61B_2 C66B_2 C67B_2 87.9(16) . . . . ?
C63B_2 C64B_2 C65B_2 C54B_2 172.5(11) . . . . ?
C63B_2 C64B_2 C65B_2 C66B_2 -0.3(19) . . . . ?
C64B_2 C63B_2 C68B_2 C57B_2 -179.9(11) . . . . ?
C64B_2 C63B_2 C68B_2 C67B_2 0.0(19) . . . . ?
C64B_2 C65B_2 C66B_2 C61B_2 -174.7(12) . . . . ?
C64B_2 C65B_2 C66B_2 C67B_2 4(2) . . . . ?
C65B_2 C66B_2 C67B_2 C56B_2 176.1(12) . . . . ?
C65B_2 C66B_2 C67B_2 C68B_2 -5.2(19) . . . . ?
C66B_2 C67B_2 C68B_2 C57B_2 -176.6(12) . . . . ?
C66B_2 C67B_2 C68B_2 C63B_2 3.5(19) . . . . ?
C68B_2 C63B_2 C64B_2 C59B_2 179.9(11) . . . . ?
C68B_2 C63B_2 C64B_2 C65B_2 -1.5(18) . . . . ?
O1_11 C3_11 C4_11 F5_11 -0.5(15) . . . . ?
O1_11 C3_11 C4_11 F6_11 113.2(13) . . . . ?
O1_11 C3_11 C4_11 F7_11 -130.2(14) . . . . ?
O2_11 C3_11 C4_11 F5_11 179.4(15) . . . . ?
O2_11 C3_11 C4_11 F6_11 -66.9(13) . . . . ?
O2_11 C3_11 C4_11 F7_11 49.8(14) . . . . ?
O1_12 C3_12 C4_12 F5_12 -5.4(16) . . . . ?
O1_12 C3_12 C4_12 F6_12 116.7(14) . . . . ?
O1_12 C3_12 C4_12 F7_12 -125.4(14) . . . . ?
O2_12 C3_12 C4_12 F5_12 174.6(15) . . . . ?
O2_12 C3_12 C4_12 F6_12 -63.4(14) . . . . ?
O2_12 C3_12 C4_12 F7_12 54.5(14) . . . . ?
O1_13 C3_13 C4_13 F5_13 67.2(15) . . . . ?
O1_13 C3_13 C4_13 F6_13 -165.1(14) . . . . ?
O1_13 C3_13 C4_13 F7_13 -48.0(14) . . . . ?
O2_13 C3_13 C4_13 F5_13 -112.8(15) . . . . ?
O2_13 C3_13 C4_13 F6_13 14.9(15) . . . . ?
O2_13 C3_13 C4_13 F7_13 132.0(14) . . . . ?
O1_14 C3_14 C4_14 F5_14 133.1(14) . . . . ?
O1_14 C3_14 C4_14 F6_14 -110.0(15) . . . . ?
O1_14 C3_14 C4_14 F7_14 15.1(15) . . . . ?
O2_14 C3_14 C4_14 F5_14 -46.8(14) . . . . ?
O2_14 C3_14 C4_14 F6_14 70.0(15) . . . . ?
O2_14 C3_14 C4_14 F7_14 -164.8(15) . . . . ?
O1_15 C3_15 C4_15 F5_15 -159.5(18) . . . . ?
O1_15 C3_15 C4_15 F6_15 87(2) . . . . ?
O1_15 C3_15 C4_15 F7_15 -46(2) . . . . ?
O2_15 C3_15 C4_15 F5_15 20.5(18) . . . . ?
O2_15 C3_15 C4_15 F6_15 -93(2) . . . . ?
O2_15 C3_15 C4_15 F7_15 134(2) . . . . ?
O1_16 C3_16 C4_16 F5_16 -42(2) . . . . ?
O1_16 C3_16 C4_16 F6_16 84(2) . . . . ?
O1_16 C3_16 C4_16 F7_16 -159.2(19) . . . . ?
O2_16 C3_16 C4_16 F5_16 138(2) . . . . ?
O2_16 C3_16 C4_16 F6_16 -96(2) . . . . ?
O2_16 C3_16 C4_16 F7_16 20.8(19) . . . . ?
O1_17 C3_17 C4_17 F5_17^b 119.3(16) . . . . ?
O1_17 C3_17 C4_17 F5_17^a -178(2) . . . . ?
O1_17 C3_17 C4_17 F6_17^b -127.5(19) . . . . ?
O1_17 C3_17 C4_17 F6_17^a -64.0(16) . . . . ?
O1_17 C3_17 C4_17 F7_17^a 50(2) . . . . ?
O1_17 C3_17 C4_17 F7_17^b 5(2) . . . . ?
O2_17 C3_17 C4_17 F5_17^b -60.8(16) . . . . ?
O2_17 C3_17 C4_17 F5_17^a 2(2) . . . . ?
O2_17 C3_17 C4_17 F6_17^b 52.5(19) . . . . ?
O2_17 C3_17 C4_17 F6_17^a 116.0(16) . . . . ?
O2_17 C3_17 C4_17 F7_17^a -131(2) . . . . ?
O2_17 C3_17 C4_17 F7_17^b -175(2) . . . . ?
O1_18 C3_18 C4_18 F5_18^b -166.1(18) . . . . ?
O1_18 C3_18 C4_18 F5_18^a 125.3(16) . . . . ?
O1_18 C3_18 C4_18 F6_18^b -54.3(16) . . . . ?
O1_18 C3_18 C4_18 F6_18^a -118(2) . . . . ?
O1_18 C3_18 C4_18 F7_18^a 12(2) . . . . ?
O1_18 C3_18 C4_18 F7_18^b 62(2) . . . . ?
O2_18 C3_18 C4_18 F5_18^b 13.8(18) . . . . ?
O2_18 C3_18 C4_18 F5_18^a -54.8(16) . . . . ?
O2_18 C3_18 C4_18 F6_18^b 125.7(16) . . . . ?
O2_18 C3_18 C4_18 F6_18^a 62(2) . . . . ?
O2_18 C3_18 C4_18 F7_18^a -168(2) . . . . ?
O2_18 C3_18 C4_18 F7_18^b -118(2) . . . . ?
O1_19 C3_19 C4_19 F5_19^b 175(2) . . . . ?
O1_19 C3_19 C4_19 F5_19^a -104(2) . . . . ?
O1_19 C3_19 C4_19 F6_19^b -62(2) . . . . ?
O1_19 C3_19 C4_19 F6_19^a 22(2) . . . . ?
O1_19 C3_19 C4_19 F7_19^a 140.0(19) . . . . ?
O1_19 C3_19 C4_19 F7_19^b 53(2) . . . . ?
O2_19 C3_19 C4_19 F5_19^b -5(2) . . . . ?
O2_19 C3_19 C4_19 F5_19^a 76(2) . . . . ?
O2_19 C3_19 C4_19 F6_19^b 118(2) . . . . ?
O2_19 C3_19 C4_19 F6_19^a -158(2) . . . . ?
O2_19 C3_19 C4_19 F7_19^a -39.9(19) . . . . ?
O2_19 C3_19 C4_19 F7_19^b -127(2) . . . . ?
O1_20^a C3_20^a C4_20^a F5_20^a 85(3) . . . . ?
O1_20^a C3_20^a C4_20^a F6_20^a -161(3) . . . . ?
O1_20^a C3_20^a C4_20^a F7_20^a -31(3) . . . . ?
O2_20^a C3_20^a C4_20^a F5_20^a -95(3) . . . . ?
O2_20^a C3_20^a C4_20^a F6_20^a 19(3) . . . . ?
O2_20^a C3_20^a C4_20^a F7_20^a 149(3) . . . . ?
O1_20^b C3_20^b C4_20^b F5_20^b 45(3) . . . . ?
O1_20^b C3_20^b C4_20^b F6_20^b 167(3) . . . . ?
O1_20^b C3_20^b C4_20^b F7_20^b -67(3) . . . . ?
O2_20^b C3_20^b C4_20^b F5_20^b -135(3) . . . . ?
O2_20^b C3_20^b C4_20^b F6_20^b -13(3) . . . . ?
O2_20^b C3_20^b C4_20^b F7_20^b 113(3) . . . . ?
O1_21^a C3_21^a C4_21^a F5_21^a -113(3) . . . . ?
O1_21^a C3_21^a C4_21^a F6_21^a 128(3) . . . . ?
O1_21^a C3_21^a C4_21^a F7_21^a 4(3) . . . . ?
O2_21^a C3_21^a C4_21^a F5_21^a 67(3) . . . . ?
O2_21^a C3_21^a C4_21^a F6_21^a -52(3) . . . . ?
O2_21^a C3_21^a C4_21^a F7_21^a -176(3) . . . . ?
O1_21^b C3_21^b C4_21^b F5_21^b 90(4) . . . . ?
O1_21^b C3_21^b C4_21^b F6_21^b -38(5) . . . . ?
O1_21^b C3_21^b C4_21^b F7_21^b -158(4) . . . . ?
O2_21^b C3_21^b C4_21^b F5_21^b -90(4) . . . . ?
O2_21^b C3_21^b C4_21^b F6_21^b 142(5) . . . . ?
O2_21^b C3_21^b C4_21^b F7_21^b 22(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.953 -0.679 -0.555 2922.1 522.1 ?
2 -0.023 0.163 0.168 4.8 0.0 ?
3 0.045 0.297 0.116 23.6 0.0 ?
4 -0.045 0.703 0.884 23.6 0.0 ?
5 0.023 0.837 0.832 4.8 0.0 ?
6 0.200 0.000 0.811 0.0 0.0 ?
7 0.311 0.325 0.611 0.0 0.0 ?
8 0.333 0.325 0.433 0.0 0.0 ?
9 0.333 0.850 0.122 0.0 0.0 ?
10 0.356 0.163 0.311 0.0 0.0 ?
11 0.378 0.163 0.300 0.0 0.0 ?
12 0.378 0.725 0.622 0.0 0.0 ?
13 0.491 0.738 0.988 5.2 0.0 ?
14 0.509 0.262 0.012 5.2 0.0 ?
15 0.622 0.275 0.378 0.0 0.0 ?
16 0.622 0.838 0.700 0.0 0.0 ?
17 0.644 0.838 0.689 0.0 0.0 ?
18 0.667 0.150 0.878 0.0 0.0 ?
19 0.667 0.675 0.567 0.0 0.0 ?
20 0.689 0.675 0.389 0.0 0.0 ?
21 0.800 0.000 0.189 0.0 0.0 ?

_smtbx_masks_void_probe_radius   0.6
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_THETM01_127_7               
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Crystals did not diffract past approximately 1.3A resolution.
;
_vrf_PLAT088_127_7               
;
PROBLEM: Poor Data / Parameter Ratio ....................       3.68 Note  
RESPONSE: Crystals did not diffract past approximately 1.3A resolution.
The structural model was refined with restrains for geometry and 
thermal parameters in order to obtain feasible result and to offset 
the effects of data overfitting.
;
_vrf_PLAT430_127_7               
;
PROBLEM: Short Inter D...A Contact  O2_11    ..O_32     .       2.48 Ang.  
RESPONSE: Hydrogen bonds. It was not possible to locate hydrogen atoms.
;
_vrf_PLAT306_127_7               
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......       O_31 Check 
RESPONSE: Water molecule. It was not possible to locate hydrogen atoms.
;
_vrf_PLAT340_127_7               
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02147 Ang.  
RESPONSE: Low Bond Precision can be attributed to disorder and low 
resolution of diffraction data. 
;
# end Validation Reply Form
####################################################################### 
# 
# 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_cu_vl_cx_2098pf6_teai_1_acn_et2o
_database_code_depnum_ccdc_archive 'CCDC 2334102'
loop_
_audit_author_name
_audit_author_address
'Lukasz Wojtas'
;University of South Florida
United States of America
;
_audit_update_record             
;
2024-02-21 deposited with the CCDC.	2024-09-10 downloaded from the CCDC.
;
_audit_creation_date             2024-01-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'3(I), C54 H66 N9 O6, 5.519(C2 H3 N), 1.39(H2 O), 0.994(O)'
_chemical_formula_sum            'C65.04 H85.33 I3 N14.52 O8.39'
_chemical_formula_weight         1585.36
_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'
I I -0.3257 6.8362 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   14.8832(2)
_cell_length_b                   32.8405(5)
_cell_length_c                   15.3240(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.8042(7)
_cell_angle_gamma                90
_cell_volume                     7303.69(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9578
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      78.81
_cell_measurement_theta_min      5.41
_shelx_estimated_absorpt_T_max   0.816
_shelx_estimated_absorpt_T_min   0.450
_exptl_absorpt_coefficient_mu    10.573
_exptl_absorpt_correction_T_max  0.3292
_exptl_absorpt_correction_T_min  0.1725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1253 before and 0.0812 after correction.
The Ratio of minimum to maximum transmission is 0.5240.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3213
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            156372
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         79.261
_diffrn_reflns_theta_min         2.691
_diffrn_ambient_temperature      100.00
_diffrn_detector                 'Bruker PHOTON III CPAD area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'CPAD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture Photon III'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Microfocus sealed X-ray tube'
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_type              'Incoatec ImuS'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14802
_reflns_number_total             15540
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.765
_refine_diff_density_min         -1.273
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     963
_refine_ls_number_reflns         15540
_refine_ls_number_restraints     197
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0355
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0559P)²+10.7768P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1012
_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, All O(H,H) groups
2. Restrained distances
 O31D_$1-H52B
 1.9 with sigma of 0.02
 H52A-I3_$2
 2.6 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C42N \\sim C43N \\sim N41N \\sim C42H \\sim N41H \\sim C43H: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C42J \\sim N41J \\sim C43J \\sim C43I \\sim N41I \\sim C42I: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 N41K, C42K, C43K, N41L, C42L, C43L, C43M, N41M, C42M, C43J, N41J, C42J, C43I,
 N41I, C42I, C43N, C42N, N41N, C42H, N41H, C43H
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(N41J)=Sof(C42J)=Sof(C43J)=Sof(H43M)=Sof(H43N)=Sof(H43O)=1-FVAR(1)
 Sof(N41I)=Sof(C42I)=Sof(C43I)=Sof(H43J)=Sof(H43K)=Sof(H43L)=FVAR(1)
 Sof(N41L)=Sof(C42L)=Sof(C43L)=Sof(H43S)=Sof(H43T)=Sof(H43U)=Sof(O53)=Sof(O55)=
 1-FVAR(2)
 Sof(N41K)=Sof(C42K)=Sof(C43K)=Sof(H43P)=Sof(H43Q)=Sof(H43R)=FVAR(2)
 Sof(C42N)=Sof(C43N)=Sof(H43Y)=Sof(H)=Sof(HA)=Sof(N41N)=1-FVAR(3)
 Sof(N41H)=Sof(C42H)=Sof(C43H)=Sof(H43G)=Sof(H43H)=Sof(H43I)=FVAR(3)
 Sof(N41M)=Sof(C42M)=Sof(C43M)=Sof(H43V)=Sof(H43W)=Sof(H43X)=FVAR(4)
 Sof(O52)=Sof(H52A)=Sof(H52B)=FVAR(5)
6.a Secondary CH2 refined with riding coordinates:
 C7A(H7AA,H7AB), C9A(H9AA,H9AB), C11A(H11A,H11B), C13A(H13A,H13B), C15A(H15A,
 H15B), C17A(H17A,H17B), C7B(H7BA,H7BB), C9B(H9BA,H9BB), C11B(H11C,H11D),
 C13B(H13C,H13D), C15B(H15C,H15D), C17B(H17C,H17D)
6.b Aromatic/amide H refined with riding coordinates:
 N8A(H8A), N10A(H10A), N12A(H12A), N8B(H8B), N10B(H10B), N12B(H12B),
 C23C(H23C), C25C(H25C), C27C(H27C), C23D(H23D), C25D(H25D), C27D(H27D),
 C23E(H23E), C25E(H25E), C27E(H27E)
6.c Idealised Me refined as rotating group:
 C14A(H14A,H14B,H14C), C16A(H16A,H16B,H16C), C18A(H18A,H18B,H18C), C14B(H14D,
 H14E,H14F), C16B(H16D,H16E,H16F), C18B(H18D,H18E,H18F), C21C(H21A,H21B,H21C),
 C21D(H21D,H21E,H21F), C21E(H21G,H21H,H21I), C43F(H43A,H43B,H43C), C43G(H43D,
 H43E,H43F), C43H(H43G,H43H,H43I), C43I(H43J,H43K,H43L), C43J(H43M,H43N,H43O),
 C43K(H43P,H43Q,H43R), C43L(H43S,H43T,H43U), C43M(H43V,H43W,H43X), C43N(H43Y,H,
 HA)
;
_atom_sites_solution_hydrogens   mixed
_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
I1 I 0.73827(2) 0.41750(2) 0.55915(2) 0.02670(6) Uani 1 1 d . . . . .
I2 I 0.66462(2) 0.34787(2) 0.28082(2) 0.03842(6) Uani 1 1 d . . . . .
I3 I 0.21011(2) 0.35151(2) 0.13541(2) 0.03727(6) Uani 1 1 d . . . . .
C1A C 0.78700(17) 0.28569(7) 0.56772(16) 0.0188(5) Uani 1 1 d . . . . .
C2A C 0.81306(18) 0.30702(7) 0.64925(16) 0.0196(5) Uani 1 1 d . . . . .
C3A C 0.90360(18) 0.32089(7) 0.67733(16) 0.0188(5) Uani 1 1 d . . . . .
C4A C 0.96852(17) 0.31441(7) 0.62467(16) 0.0193(5) Uani 1 1 d . . . . .
C5A C 0.94125(17) 0.29320(7) 0.54360(16) 0.0190(5) Uani 1 1 d . . . . .
C6A C 0.85065(17) 0.27895(7) 0.51435(16) 0.0187(5) Uani 1 1 d . . . . .
C7A C 0.68995(18) 0.26955(8) 0.53960(18) 0.0232(5) Uani 1 1 d . . . . .
H7AA H 0.688756 0.246974 0.496545 0.028 Uiso 1 1 calc R U . . .
H7AB H 0.670656 0.258476 0.592688 0.028 Uiso 1 1 calc R U . . .
N8A N 0.62458(15) 0.30095(7) 0.49834(15) 0.0229(4) Uani 1 1 d . . . . .
H8A H 0.639458 0.318057 0.459642 0.027 Uiso 1 1 calc R U . . .
C9A C 0.93176(19) 0.34223(7) 0.76678(17) 0.0222(5) Uani 1 1 d . . . . .
H9AA H 0.899547 0.329557 0.809904 0.027 Uiso 1 1 calc R U . . .
H9AB H 0.998871 0.338861 0.790269 0.027 Uiso 1 1 calc R U . . .
N10A N 0.90919(15) 0.38604(6) 0.75853(14) 0.0208(4) Uani 1 1 d . . . . .
H10A H 0.879995 0.396249 0.706924 0.025 Uiso 1 1 calc R U . . .
C11A C 1.01076(18) 0.28412(8) 0.48698(17) 0.0228(5) Uani 1 1 d . . . . .
H11A H 1.073850 0.288530 0.523224 0.027 Uiso 1 1 calc R U . . .
H11B H 1.005345 0.255210 0.468235 0.027 Uiso 1 1 calc R U . . .
N12A N 0.99566(15) 0.31030(7) 0.40722(14) 0.0213(4) Uani 1 1 d . . . . .
H12A H 0.976159 0.335491 0.409526 0.026 Uiso 1 1 calc R U . . .
C13A C 0.7432(2) 0.31404(9) 0.70650(19) 0.0266(5) Uani 1 1 d . . . . .
H13A H 0.681413 0.317565 0.666968 0.032 Uiso 1 1 calc R U . . .
H13B H 0.758965 0.339506 0.741073 0.032 Uiso 1 1 calc R U . . .
C14A C 0.7400(2) 0.27878(10) 0.7717(2) 0.0360(7) Uani 1 1 d . . . . .
H14A H 0.728330 0.253184 0.738179 0.054 Uiso 1 1 calc R U . . .
H14B H 0.690420 0.283646 0.803200 0.054 Uiso 1 1 calc R U . . .
H14C H 0.799000 0.277025 0.815165 0.054 Uiso 1 1 calc R U . . .
C15A C 1.06718(19) 0.32841(8) 0.65726(19) 0.0266(5) Uani 1 1 d . . . . .
H15A H 1.067964 0.353028 0.694697 0.032 Uiso 1 1 calc R U . . .
H15B H 1.092512 0.336010 0.604984 0.032 Uiso 1 1 calc R U . . .
C16A C 1.1293(2) 0.29586(10) 0.7118(2) 0.0353(7) Uani 1 1 d . . . . .
H16A H 1.130066 0.271610 0.674706 0.053 Uiso 1 1 calc R U . . .
H16B H 1.105452 0.288618 0.764458 0.053 Uiso 1 1 calc R U . . .
H16C H 1.192029 0.306560 0.731086 0.053 Uiso 1 1 calc R U . . .
C17A C 0.8234(2) 0.25438(8) 0.42833(17) 0.0248(5) Uani 1 1 d . . . . .
H17A H 0.861938 0.262922 0.386529 0.030 Uiso 1 1 calc R U . . .
H17B H 0.758332 0.260197 0.399609 0.030 Uiso 1 1 calc R U . . .
C18A C 0.8352(2) 0.20848(9) 0.4455(2) 0.0320(6) Uani 1 1 d . . . . .
H18A H 0.813093 0.193689 0.389267 0.048 Uiso 1 1 calc R U . . .
H18B H 0.799497 0.200132 0.489053 0.048 Uiso 1 1 calc R U . . .
H18C H 0.900465 0.202285 0.469063 0.048 Uiso 1 1 calc R U . . .
C1B C 0.63281(18) 0.49035(8) 0.30357(17) 0.0214(5) Uani 1 1 d . . . . .
C2B C 0.69856(19) 0.48184(8) 0.25282(17) 0.0223(5) Uani 1 1 d . . . . .
C3B C 0.79015(18) 0.49432(7) 0.28526(17) 0.0209(5) Uani 1 1 d . . . . .
C4B C 0.81666(17) 0.51391(7) 0.36776(16) 0.0190(5) Uani 1 1 d . . . . .
C5B C 0.74948(17) 0.52384(7) 0.41557(16) 0.0188(5) Uani 1 1 d . . . . .
C6B C 0.65806(17) 0.51136(7) 0.38493(17) 0.0197(5) Uani 1 1 d . . . . .
C7B C 0.53368(19) 0.47718(8) 0.27025(19) 0.0267(5) Uani 1 1 d . . . . .
H7BA H 0.492267 0.498289 0.285591 0.032 Uiso 1 1 calc R U . . .
H7BB H 0.520215 0.474506 0.204277 0.032 Uiso 1 1 calc R U . . .
N8B N 0.51554(15) 0.43817(7) 0.30993(16) 0.0246(4) Uani 1 1 d . . . . .
H8B H 0.559139 0.419583 0.321717 0.029 Uiso 1 1 calc R U . . .
C9B C 0.8598(2) 0.48767(8) 0.22835(19) 0.0257(5) Uani 1 1 d . . . . .
H9BA H 0.830785 0.493674 0.165064 0.031 Uiso 1 1 calc R U . . .
H9BB H 0.911985 0.506726 0.247540 0.031 Uiso 1 1 calc R U . . .
N10B N 0.89456(16) 0.44575(7) 0.23554(15) 0.0238(4) Uani 1 1 d . . . . .
H10B H 0.892181 0.430809 0.282655 0.029 Uiso 1 1 calc R U . . .
C11B C 0.77581(19) 0.54933(8) 0.49974(17) 0.0222(5) Uani 1 1 d . . . . .
H11C H 0.826671 0.567937 0.494444 0.027 Uiso 1 1 calc R U . . .
H11D H 0.722432 0.566172 0.506012 0.027 Uiso 1 1 calc R U . . .
N12B N 0.80489(15) 0.52399(6) 0.57992(14) 0.0203(4) Uani 1 1 d . . . . .
H12B H 0.798101 0.497367 0.577128 0.024 Uiso 1 1 calc R U . . .
C13B C 0.6708(2) 0.45995(11) 0.1636(2) 0.0363(7) Uani 1 1 d . . . . .
H13C H 0.622794 0.439536 0.167054 0.044 Uiso 1 1 calc R U . . .
H13D H 0.724922 0.445255 0.151620 0.044 Uiso 1 1 calc R U . . .
C14B C 0.6337(3) 0.48939(14) 0.0853(2) 0.0525(10) Uani 1 1 d . . . . .
H14D H 0.616631 0.473919 0.029368 0.079 Uiso 1 1 calc R U . . .
H14E H 0.681454 0.509288 0.080630 0.079 Uiso 1 1 calc R U . . .
H14F H 0.579353 0.503641 0.096195 0.079 Uiso 1 1 calc R U . . .
C15B C 0.91686(18) 0.52467(8) 0.4063(2) 0.0269(5) Uani 1 1 d . . . . .
H15C H 0.956632 0.504102 0.386389 0.032 Uiso 1 1 calc R U . . .
H15D H 0.928621 0.523388 0.472435 0.032 Uiso 1 1 calc R U . . .
C16B C 0.9436(2) 0.56704(10) 0.3786(3) 0.0379(7) Uani 1 1 d . . . . .
H16D H 0.933797 0.568339 0.313298 0.057 Uiso 1 1 calc R U . . .
H16E H 1.008685 0.572208 0.405622 0.057 Uiso 1 1 calc R U . . .
H16F H 0.905454 0.587661 0.399235 0.057 Uiso 1 1 calc R U . . .
C17B C 0.58606(19) 0.52071(9) 0.43872(19) 0.0271(5) Uani 1 1 d . . . . .
H17C H 0.616416 0.522105 0.503035 0.032 Uiso 1 1 calc R U . . .
H17D H 0.540503 0.498291 0.430708 0.032 Uiso 1 1 calc R U . . .
C18B C 0.5357(2) 0.56101(10) 0.4104(2) 0.0351(6) Uani 1 1 d . . . . .
H18D H 0.509323 0.560572 0.345895 0.053 Uiso 1 1 calc R U . . .
H18E H 0.579306 0.583669 0.424704 0.053 Uiso 1 1 calc R U . . .
H18F H 0.486200 0.564512 0.442680 0.053 Uiso 1 1 calc R U . . .
C21C C 0.9746(3) 0.30722(9) 0.00607(19) 0.0352(7) Uani 1 1 d . . . . .
H21A H 0.926571 0.318914 -0.041605 0.053 Uiso 1 1 calc R U . . .
H21B H 0.964319 0.277869 0.010004 0.053 Uiso 1 1 calc R U . . .
H21C H 1.035114 0.311994 -0.007351 0.053 Uiso 1 1 calc R U . . .
N22C N 0.97119(17) 0.32677(7) 0.09274(14) 0.0256(5) Uani 1 1 d . . . . .
C23C C 0.95393(19) 0.36689(8) 0.09414(17) 0.0240(5) Uani 1 1 d . . . . .
H23C H 0.942197 0.382051 0.040001 0.029 Uiso 1 1 calc R U . . .
C24C C 0.95320(18) 0.38616(8) 0.17424(17) 0.0208(5) Uani 1 1 d . . . . .
C25C C 0.97300(18) 0.36385(8) 0.25326(17) 0.0215(5) Uani 1 1 d . . . . .
H25C H 0.974671 0.376841 0.308993 0.026 Uiso 1 1 calc R U . . .
C26C C 0.99034(18) 0.32232(8) 0.24996(17) 0.0213(5) Uani 1 1 d . . . . .
C27C C 0.9903(2) 0.30438(8) 0.16819(18) 0.0254(5) Uani 1 1 d . . . . .
H27C H 1.003871 0.276203 0.165326 0.030 Uiso 1 1 calc R U . . .
C28C C 0.92997(18) 0.43053(8) 0.16935(17) 0.0213(5) Uani 1 1 d . . . . .
O29C O 0.94166(14) 0.45128(6) 0.10589(12) 0.0253(4) Uani 1 1 d . . . . .
C30C C 1.01205(18) 0.29523(8) 0.33089(17) 0.0218(5) Uani 1 1 d . . . . .
O31C O 1.04330(16) 0.26102(6) 0.32500(13) 0.0318(4) Uani 1 1 d . . . . .
C21D C 0.8664(2) 0.53499(9) 0.97966(19) 0.0317(6) Uani 1 1 d . . . . .
H21D H 0.910406 0.557623 0.989542 0.048 Uiso 1 1 calc R U . . .
H21E H 0.881436 0.515979 1.030088 0.048 Uiso 1 1 calc R U . . .
H21F H 0.803908 0.545575 0.974771 0.048 Uiso 1 1 calc R U . . .
N22D N 0.87161(16) 0.51344(7) 0.89555(14) 0.0229(4) Uani 1 1 d . . . . .
C23D C 0.85456(18) 0.53467(8) 0.81862(17) 0.0222(5) Uani 1 1 d . . . . .
H23D H 0.838424 0.562654 0.818798 0.027 Uiso 1 1 calc R U . . .
C24D C 0.86039(17) 0.51600(7) 0.73943(16) 0.0193(5) Uani 1 1 d . . . . .
C25D C 0.88497(17) 0.47511(7) 0.73976(16) 0.0195(5) Uani 1 1 d . . . . .
H25D H 0.889009 0.461873 0.685642 0.023 Uiso 1 1 calc R U . . .
C26D C 0.90359(18) 0.45382(8) 0.82033(17) 0.0207(5) Uani 1 1 d . . . . .
C27D C 0.89676(19) 0.47399(8) 0.89812(17) 0.0239(5) Uani 1 1 d . . . . .
H27D H 0.909920 0.459871 0.953606 0.029 Uiso 1 1 calc R U . . .
C28D C 0.84199(17) 0.54243(8) 0.65732(17) 0.0196(5) Uani 1 1 d . . . . .
O29D O 0.86095(13) 0.57883(5) 0.66441(13) 0.0239(4) Uani 1 1 d . . . . .
C30D C 0.93354(19) 0.40992(8) 0.83016(17) 0.0217(5) Uani 1 1 d . . . . .
O31D O 0.98017(15) 0.39812(6) 0.90261(13) 0.0302(4) Uani 1 1 d . . . . .
C21E C 0.21821(19) 0.32841(9) 0.3890(2) 0.0331(6) Uani 1 1 d . . . . .
H21G H 0.183018 0.348725 0.414361 0.050 Uiso 1 1 calc R U . . .
H21H H 0.216364 0.302286 0.419485 0.050 Uiso 1 1 calc R U . . .
H21I H 0.191153 0.325175 0.325009 0.050 Uiso 1 1 calc R U . . .
N22E N 0.31510(15) 0.34208(7) 0.40140(16) 0.0236(4) Uani 1 1 d . . . . .
C23E C 0.33290(18) 0.37669(8) 0.36153(18) 0.0228(5) Uani 1 1 d . . . . .
H23E H 0.283623 0.391930 0.326451 0.027 Uiso 1 1 calc R U . . .
C24E C 0.42255(18) 0.39024(8) 0.37130(17) 0.0211(5) Uani 1 1 d . . . . .
C25E C 0.49493(18) 0.36755(8) 0.42237(17) 0.0218(5) Uani 1 1 d . . . . .
H25E H 0.556987 0.376228 0.429219 0.026 Uiso 1 1 calc R U . . .
C26E C 0.47388(18) 0.33180(8) 0.46311(17) 0.0224(5) Uani 1 1 d . . . . .
C27E C 0.38274(18) 0.31994(8) 0.45208(19) 0.0246(5) Uani 1 1 d . . . . .
H27E H 0.368044 0.295944 0.480612 0.029 Uiso 1 1 calc R U . . .
C28E C 0.43334(19) 0.43062(8) 0.32832(18) 0.0244(5) Uani 1 1 d . . . . .
O29E O 0.36869(14) 0.45477(6) 0.31449(17) 0.0368(5) Uani 1 1 d . . . . .
C30E C 0.54257(18) 0.30373(8) 0.51918(18) 0.0232(5) Uani 1 1 d . . . . .
O31E O 0.51911(14) 0.28412(6) 0.57909(14) 0.0292(4) Uani 1 1 d . . . . .
N41F N 0.4853(3) 0.24903(9) 0.3521(2) 0.0512(8) Uani 1 1 d . . . . .
C42F C 0.4654(2) 0.26673(10) 0.2871(2) 0.0372(7) Uani 1 1 d . . . . .
C43F C 0.4394(3) 0.28927(10) 0.2041(2) 0.0411(8) Uani 1 1 d . . . . .
H43A H 0.487585 0.309136 0.200477 0.062 Uiso 1 1 calc R U . . .
H43B H 0.381164 0.303529 0.202134 0.062 Uiso 1 1 calc R U . . .
H43C H 0.431898 0.270382 0.153461 0.062 Uiso 1 1 calc R U . . .
N41G N 0.7783(3) 0.26023(13) 0.0358(3) 0.0701(11) Uani 1 1 d . . . . .
C42G C 0.7240(4) 0.28464(14) 0.0288(3) 0.0609(11) Uani 1 1 d . . . . .
C43G C 0.6512(4) 0.31639(17) 0.0169(4) 0.0755(14) Uani 1 1 d . . . . .
H43D H 0.626024 0.317740 0.070772 0.113 Uiso 1 1 calc R U . . .
H43E H 0.601890 0.309535 -0.034796 0.113 Uiso 1 1 calc R U . . .
H43F H 0.677777 0.342834 0.007000 0.113 Uiso 1 1 calc R U . . .
N41H N 0.2348(9) 0.6045(4) 0.0663(8) 0.089(4) Uani 0.69(2) 1 d . U P A 1
C42H C 0.2848(8) 0.5853(4) 0.1187(8) 0.072(3) Uani 0.69(2) 1 d . U P A 1
C43H C 0.3440(5) 0.5589(4) 0.1854(6) 0.072(3) Uani 0.69(2) 1 d . U P A 1
H43G H 0.336247 0.566026 0.245425 0.108 Uiso 0.69(2) 1 calc R U P A 1
H43H H 0.408590 0.562737 0.182496 0.108 Uiso 0.69(2) 1 calc R U P A 1
H43I H 0.326595 0.530364 0.172765 0.108 Uiso 0.69(2) 1 calc R U P A 1
N41I N 0.6411(5) 0.54299(17) -0.0921(4) 0.0683(19) Uani 0.648(8) 1 d D U P B 1
C42I C 0.6051(5) 0.57313(19) -0.0856(4) 0.0534(16) Uani 0.648(8) 1 d D U P B 1
C43I C 0.5589(10) 0.6115(3) -0.0827(7) 0.057(2) Uani 0.648(8) 1 d D U P B 1
H43J H 0.509591 0.614393 -0.136578 0.086 Uiso 0.648(8) 1 calc R U P B 1
H43K H 0.603195 0.633779 -0.080081 0.086 Uiso 0.648(8) 1 calc R U P B 1
H43L H 0.532519 0.612354 -0.029585 0.086 Uiso 0.648(8) 1 calc R U P B 1
N41J N 0.568(2) 0.5992(7) -0.0658(15) 0.103(8) Uani 0.352(8) 1 d D U P B 2
C42J C 0.5329(11) 0.6023(5) -0.0057(11) 0.084(5) Uani 0.352(8) 1 d D U P B 2
C43J C 0.4998(13) 0.6082(7) 0.0738(12) 0.105(7) Uani 0.352(8) 1 d D U P B 2
H43M H 0.442190 0.623734 0.059647 0.157 Uiso 0.352(8) 1 calc R U P B 2
H43N H 0.545802 0.623149 0.117662 0.157 Uiso 0.352(8) 1 calc R U P B 2
H43O H 0.488498 0.581633 0.098635 0.157 Uiso 0.352(8) 1 calc R U P B 2
N41K N 0.7112(11) 0.6467(4) 0.3982(6) 0.062(3) Uani 0.637(8) 1 d D . P C 1
C42K C 0.6665(5) 0.6680(2) 0.3494(4) 0.061(2) Uani 0.637(8) 1 d D . P C 1
C43K C 0.6095(6) 0.6977(3) 0.2894(5) 0.069(2) Uani 0.637(8) 1 d D . P C 1
H43P H 0.639982 0.724321 0.296535 0.104 Uiso 0.637(8) 1 calc R U P C 1
H43Q H 0.549070 0.699905 0.304442 0.104 Uiso 0.637(8) 1 calc R U P C 1
H43R H 0.601675 0.688591 0.227242 0.104 Uiso 0.637(8) 1 calc R U P C 1
N41L N 0.7241(16) 0.6371(6) 0.3960(9) 0.048(3) Uani 0.363(8) 1 d D . P C 2
C42L C 0.7086(7) 0.6218(3) 0.3281(6) 0.046(2) Uani 0.363(8) 1 d D . P C 2
C43L C 0.6939(13) 0.6025(5) 0.2404(7) 0.071(5) Uani 0.363(8) 1 d D . P C 2
H43S H 0.687731 0.573039 0.246980 0.107 Uiso 0.363(8) 1 calc R U P C 2
H43T H 0.746574 0.608219 0.213643 0.107 Uiso 0.363(8) 1 calc R U P C 2
H43U H 0.637602 0.613357 0.201745 0.107 Uiso 0.363(8) 1 calc R U P C 2
N41M N 0.5311(7) 0.6115(4) 0.1383(9) 0.112(5) Uani 0.519(10) 1 d D . P D 1
C42M C 0.6057(7) 0.6014(3) 0.1653(7) 0.079(3) Uani 0.519(10) 1 d D . P D 1
C43M C 0.7012(7) 0.5910(3) 0.2021(9) 0.074(3) Uani 0.519(10) 1 d D . P D 1
H43V H 0.723699 0.606277 0.257589 0.112 Uiso 0.519(10) 1 calc R U P D 1
H43W H 0.738337 0.598006 0.158760 0.112 Uiso 0.519(10) 1 calc R U P D 1
H43X H 0.706230 0.561763 0.214690 0.112 Uiso 0.519(10) 1 calc R U P D 1
O51 O 0.87153(17) 0.39022(8) 0.39531(17) 0.0414(5) Uani 1 1 d D . . . .
H51A H 0.868(3) 0.4027(14) 0.445(2) 0.062 Uiso 1 1 d D U . . .
H51B H 0.8131(17) 0.3840(14) 0.367(3) 0.062 Uiso 1 1 d D U . . .
O52 O 0.8410(5) 0.6300(3) 0.0976(5) 0.046(2) Uiso 0.390(13) 1 d D . P E 1
O53 O 0.519(2) 0.6755(8) 0.2519(13) 0.193(12) Uani 0.363(8) 1 d . . P C 2
C42N C 0.2809(18) 0.6045(12) 0.1250(16) 0.088(7) Uani 0.31(2) 1 d D U P A 2
C43N C 0.3513(18) 0.5903(15) 0.2008(14) 0.115(11) Uani 0.31(2) 1 d D U P A 2
H43Y H 0.323458 0.571495 0.237030 0.173 Uiso 0.31(2) 1 calc R U P A 2
H H 0.377692 0.613602 0.237520 0.173 Uiso 0.31(2) 1 calc R U P A 2
HA H 0.399931 0.576144 0.178915 0.173 Uiso 0.31(2) 1 calc R U P A 2
N41N N 0.2318(18) 0.6205(10) 0.0678(15) 0.083(7) Uani 0.31(2) 1 d D U P A 2
O54 O 0.3317(12) 0.4988(12) 0.1408(16) 0.171(18) Uani 0.269(18) 1 d . . . F 2
O55 O 0.8258(8) 0.6151(4) 0.1012(7) 0.068(3) Uiso 0.363(8) 1 d . . P C 2
H52A H 0.825(9) 0.635(5) 0.038(2) 0.103 Uiso 0.390(13) 1 d D U P E 1
H52B H 0.899(4) 0.621(5) 0.102(8) 0.103 Uiso 0.390(13) 1 d D U P E 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1A C2A 1.410(3) . ?
C1A C6A 1.399(3) . ?
C1A C7A 1.509(3) . ?
C2A C3A 1.397(4) . ?
C2A C13A 1.519(3) . ?
C3A C4A 1.406(4) . ?
C3A C9A 1.514(3) . ?
C4A C5A 1.403(3) . ?
C4A C15A 1.514(4) . ?
C5A C6A 1.404(4) . ?
C5A C11A 1.520(3) . ?
C6A C17A 1.522(3) . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C7A N8A 1.462(3) . ?
N8A H8A 0.8800 . ?
N8A C30E 1.331(4) . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C9A N10A 1.476(3) . ?
N10A H10A 0.8800 . ?
N10A C30D 1.332(3) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C11A N12A 1.470(3) . ?
N12A H12A 0.8800 . ?
N12A C30C 1.341(3) . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C13A C14A 1.537(4) . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C15A C16A 1.534(4) . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C17A C18A 1.533(4) . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C1B C2B 1.406(4) . ?
C1B C6B 1.401(4) . ?
C1B C7B 1.514(4) . ?
C2B C3B 1.405(4) . ?
C2B C13B 1.519(4) . ?
C3B C4B 1.395(4) . ?
C3B C9B 1.511(3) . ?
C4B C5B 1.403(3) . ?
C4B C15B 1.519(4) . ?
C5B C6B 1.399(4) . ?
C5B C11B 1.515(3) . ?
C6B C17B 1.521(3) . ?
C7B H7BA 0.9900 . ?
C7B H7BB 0.9900 . ?
C7B N8B 1.468(3) . ?
N8B H8B 0.8800 . ?
N8B C28E 1.338(4) . ?
C9B H9BA 0.9900 . ?
C9B H9BB 0.9900 . ?
C9B N10B 1.466(3) . ?
N10B H10B 0.8800 . ?
N10B C28C 1.339(3) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C11B N12B 1.468(3) . ?
N12B H12B 0.8800 . ?
N12B C28D 1.337(3) . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C13B C14B 1.544(5) . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C15B C16B 1.533(4) . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C17B C18B 1.535(4) . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C21C H21A 0.9800 . ?
C21C H21B 0.9800 . ?
C21C H21C 0.9800 . ?
C21C N22C 1.486(3) . ?
N22C C23C 1.343(4) . ?
N22C C27C 1.347(3) . ?
C23C H23C 0.9500 . ?
C23C C24C 1.383(4) . ?
C24C C25C 1.390(4) . ?
C24C C28C 1.496(3) . ?
C25C H25C 0.9500 . ?
C25C C26C 1.391(4) . ?
C26C C27C 1.385(4) . ?
C26C C30C 1.502(3) . ?
C27C H27C 0.9500 . ?
C28C O29C 1.231(3) . ?
C30C O31C 1.227(3) . ?
C21D H21D 0.9800 . ?
C21D H21E 0.9800 . ?
C21D H21F 0.9800 . ?
C21D N22D 1.487(3) . ?
N22D C23D 1.345(3) . ?
N22D C27D 1.347(3) . ?
C23D H23D 0.9500 . ?
C23D C24D 1.379(3) . ?
C24D C25D 1.391(3) . ?
C24D C28D 1.503(3) . ?
C25D H25D 0.9500 . ?
C25D C26D 1.392(3) . ?
C26D C27D 1.387(4) . ?
C26D C30D 1.507(3) . ?
C27D H27D 0.9500 . ?
C28D O29D 1.227(3) . ?
C30D O31D 1.234(3) . ?
C21E H21G 0.9800 . ?
C21E H21H 0.9800 . ?
C21E H21I 0.9800 . ?
C21E N22E 1.482(3) . ?
N22E C23E 1.344(3) . ?
N22E C27E 1.341(4) . ?
C23E H23E 0.9500 . ?
C23E C24E 1.383(4) . ?
C24E C25E 1.398(4) . ?
C24E C28E 1.505(4) . ?
C25E H25E 0.9500 . ?
C25E C26E 1.397(4) . ?
C26E C27E 1.385(4) . ?
C26E C30E 1.498(4) . ?
C27E H27E 0.9500 . ?
C28E O29E 1.229(3) . ?
C30E O31E 1.233(3) . ?
N41F C42F 1.134(5) . ?
C42F C43F 1.448(5) . ?
C43F H43A 0.9800 . ?
C43F H43B 0.9800 . ?
C43F H43C 0.9800 . ?
N41G C42G 1.126(6) . ?
C42G C43G 1.485(7) . ?
C43G H43D 0.9800 . ?
C43G H43E 0.9800 . ?
C43G H43F 0.9800 . ?
N41H C42H 1.153(11) . ?
C42H C43H 1.475(11) . ?
C43H H43G 0.9800 . ?
C43H H43H 0.9800 . ?
C43H H43I 0.9800 . ?
N41I C42I 1.140(7) . ?
C42I C43I 1.440(7) . ?
C43I H43J 0.9800 . ?
C43I H43K 0.9800 . ?
C43I H43L 0.9800 . ?
N41J C42J 1.157(8) . ?
C42J C43J 1.425(8) . ?
C43J H43M 0.9800 . ?
C43J H43N 0.9800 . ?
C43J H43O 0.9800 . ?
N41K C42K 1.127(7) . ?
C42K C43K 1.473(7) . ?
C43K H43P 0.9800 . ?
C43K H43Q 0.9800 . ?
C43K H43R 0.9800 . ?
N41L C42L 1.130(8) . ?
C42L C43L 1.458(8) . ?
C43L H43S 0.9800 . ?
C43L H43T 0.9800 . ?
C43L H43U 0.9800 . ?
N41M C42M 1.145(8) . ?
C42M C43M 1.449(8) . ?
C43M H43V 0.9800 . ?
C43M H43W 0.9800 . ?
C43M H43X 0.9800 . ?
O51 H51A 0.878(19) . ?
O51 H51B 0.905(19) . ?
O52 H52A 0.910(16) . ?
O52 H52B 0.899(16) . ?
C42N C43N 1.458(8) . ?
C42N N41N 1.138(9) . ?
C43N H43Y 0.9800 . ?
C43N H 0.9800 . ?
C43N HA 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
C2A C1A C7A 119.0(2) . . ?
C6A C1A C2A 120.5(2) . . ?
C6A C1A C7A 120.4(2) . . ?
C1A C2A C13A 119.9(2) . . ?
C3A C2A C1A 119.5(2) . . ?
C3A C2A C13A 120.6(2) . . ?
C2A C3A C4A 120.8(2) . . ?
C2A C3A C9A 119.0(2) . . ?
C4A C3A C9A 120.2(2) . . ?
C3A C4A C15A 120.3(2) . . ?
C5A C4A C3A 118.9(2) . . ?
C5A C4A C15A 120.8(2) . . ?
C4A C5A C6A 121.1(2) . . ?
C4A C5A C11A 120.2(2) . . ?
C6A C5A C11A 118.6(2) . . ?
C1A C6A C5A 119.2(2) . . ?
C1A C6A C17A 120.4(2) . . ?
C5A C6A C17A 120.4(2) . . ?
C1A C7A H7AA 109.2 . . ?
C1A C7A H7AB 109.2 . . ?
H7AA C7A H7AB 107.9 . . ?
N8A C7A C1A 112.3(2) . . ?
N8A C7A H7AA 109.2 . . ?
N8A C7A H7AB 109.2 . . ?
C7A N8A H8A 119.9 . . ?
C30E N8A C7A 120.1(2) . . ?
C30E N8A H8A 119.9 . . ?
C3A C9A H9AA 109.4 . . ?
C3A C9A H9AB 109.4 . . ?
H9AA C9A H9AB 108.0 . . ?
N10A C9A C3A 111.2(2) . . ?
N10A C9A H9AA 109.4 . . ?
N10A C9A H9AB 109.4 . . ?
C9A N10A H10A 120.4 . . ?
C30D N10A C9A 119.2(2) . . ?
C30D N10A H10A 120.4 . . ?
C5A C11A H11A 109.4 . . ?
C5A C11A H11B 109.4 . . ?
H11A C11A H11B 108.0 . . ?
N12A C11A C5A 111.2(2) . . ?
N12A C11A H11A 109.4 . . ?
N12A C11A H11B 109.4 . . ?
C11A N12A H12A 120.5 . . ?
C30C N12A C11A 119.0(2) . . ?
C30C N12A H12A 120.5 . . ?
C2A C13A H13A 109.1 . . ?
C2A C13A H13B 109.1 . . ?
C2A C13A C14A 112.7(2) . . ?
H13A C13A H13B 107.8 . . ?
C14A C13A H13A 109.1 . . ?
C14A C13A H13B 109.1 . . ?
C13A C14A H14A 109.5 . . ?
C13A C14A H14B 109.5 . . ?
C13A C14A H14C 109.5 . . ?
H14A C14A H14B 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C4A C15A H15A 109.0 . . ?
C4A C15A H15B 109.0 . . ?
C4A C15A C16A 113.1(2) . . ?
H15A C15A H15B 107.8 . . ?
C16A C15A H15A 109.0 . . ?
C16A C15A H15B 109.0 . . ?
C15A C16A H16A 109.5 . . ?
C15A C16A H16B 109.5 . . ?
C15A C16A H16C 109.5 . . ?
H16A C16A H16B 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C6A C17A H17A 109.2 . . ?
C6A C17A H17B 109.2 . . ?
C6A C17A C18A 112.0(2) . . ?
H17A C17A H17B 107.9 . . ?
C18A C17A H17A 109.2 . . ?
C18A C17A H17B 109.2 . . ?
C17A C18A H18A 109.5 . . ?
C17A C18A H18B 109.5 . . ?
C17A C18A H18C 109.5 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C2B C1B C7B 120.2(2) . . ?
C6B C1B C2B 120.5(2) . . ?
C6B C1B C7B 119.3(2) . . ?
C1B C2B C13B 120.6(3) . . ?
C3B C2B C1B 119.1(2) . . ?
C3B C2B C13B 120.4(2) . . ?
C2B C3B C9B 119.3(2) . . ?
C4B C3B C2B 120.8(2) . . ?
C4B C3B C9B 119.8(2) . . ?
C3B C4B C5B 119.3(2) . . ?
C3B C4B C15B 121.1(2) . . ?
C5B C4B C15B 119.7(2) . . ?
C4B C5B C11B 119.6(2) . . ?
C6B C5B C4B 120.6(2) . . ?
C6B C5B C11B 119.8(2) . . ?
C1B C6B C17B 120.0(2) . . ?
C5B C6B C1B 119.5(2) . . ?
C5B C6B C17B 120.6(2) . . ?
C1B C7B H7BA 109.4 . . ?
C1B C7B H7BB 109.4 . . ?
H7BA C7B H7BB 108.0 . . ?
N8B C7B C1B 111.4(2) . . ?
N8B C7B H7BA 109.4 . . ?
N8B C7B H7BB 109.4 . . ?
C7B N8B H8B 119.7 . . ?
C28E N8B C7B 120.6(2) . . ?
C28E N8B H8B 119.7 . . ?
C3B C9B H9BA 109.3 . . ?
C3B C9B H9BB 109.3 . . ?
H9BA C9B H9BB 108.0 . . ?
N10B C9B C3B 111.6(2) . . ?
N10B C9B H9BA 109.3 . . ?
N10B C9B H9BB 109.3 . . ?
C9B N10B H10B 120.5 . . ?
C28C N10B C9B 119.0(2) . . ?
C28C N10B H10B 120.5 . . ?
C5B C11B H11C 109.2 . . ?
C5B C11B H11D 109.2 . . ?
H11C C11B H11D 107.9 . . ?
N12B C11B C5B 111.8(2) . . ?
N12B C11B H11C 109.2 . . ?
N12B C11B H11D 109.2 . . ?
C11B N12B H12B 120.9 . . ?
C28D N12B C11B 118.2(2) . . ?
C28D N12B H12B 120.9 . . ?
C2B C13B H13C 109.1 . . ?
C2B C13B H13D 109.1 . . ?
C2B C13B C14B 112.5(3) . . ?
H13C C13B H13D 107.8 . . ?
C14B C13B H13C 109.1 . . ?
C14B C13B H13D 109.1 . . ?
C13B C14B H14D 109.5 . . ?
C13B C14B H14E 109.5 . . ?
C13B C14B H14F 109.5 . . ?
H14D C14B H14E 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C4B C15B H15C 108.9 . . ?
C4B C15B H15D 108.9 . . ?
C4B C15B C16B 113.3(2) . . ?
H15C C15B H15D 107.7 . . ?
C16B C15B H15C 108.9 . . ?
C16B C15B H15D 108.9 . . ?
C15B C16B H16D 109.5 . . ?
C15B C16B H16E 109.5 . . ?
C15B C16B H16F 109.5 . . ?
H16D C16B H16E 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C6B C17B H17C 109.1 . . ?
C6B C17B H17D 109.1 . . ?
C6B C17B C18B 112.3(2) . . ?
H17C C17B H17D 107.9 . . ?
C18B C17B H17C 109.1 . . ?
C18B C17B H17D 109.1 . . ?
C17B C18B H18D 109.5 . . ?
C17B C18B H18E 109.5 . . ?
C17B C18B H18F 109.5 . . ?
H18D C18B H18E 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
H21A C21C H21B 109.5 . . ?
H21A C21C H21C 109.5 . . ?
H21B C21C H21C 109.5 . . ?
N22C C21C H21A 109.5 . . ?
N22C C21C H21B 109.5 . . ?
N22C C21C H21C 109.5 . . ?
C23C N22C C21C 118.9(2) . . ?
C23C N22C C27C 121.8(2) . . ?
C27C N22C C21C 119.3(2) . . ?
N22C C23C H23C 119.9 . . ?
N22C C23C C24C 120.1(2) . . ?
C24C C23C H23C 119.9 . . ?
C23C C24C C25C 119.3(2) . . ?
C23C C24C C28C 116.6(2) . . ?
C25C C24C C28C 124.0(2) . . ?
C24C C25C H25C 120.3 . . ?
C24C C25C C26C 119.4(2) . . ?
C26C C25C H25C 120.3 . . ?
C25C C26C C30C 123.9(2) . . ?
C27C C26C C25C 119.2(2) . . ?
C27C C26C C30C 116.9(2) . . ?
N22C C27C C26C 120.1(2) . . ?
N22C C27C H27C 119.9 . . ?
C26C C27C H27C 119.9 . . ?
N10B C28C C24C 116.8(2) . . ?
O29C C28C N10B 122.7(2) . . ?
O29C C28C C24C 120.5(2) . . ?
N12A C30C C26C 117.0(2) . . ?
O31C C30C N12A 123.2(2) . . ?
O31C C30C C26C 119.8(2) . . ?
H21D C21D H21E 109.5 . . ?
H21D C21D H21F 109.5 . . ?
H21E C21D H21F 109.5 . . ?
N22D C21D H21D 109.5 . . ?
N22D C21D H21E 109.5 . . ?
N22D C21D H21F 109.5 . . ?
C23D N22D C21D 118.5(2) . . ?
C23D N22D C27D 121.4(2) . . ?
C27D N22D C21D 120.0(2) . . ?
N22D C23D H23D 119.9 . . ?
N22D C23D C24D 120.3(2) . . ?
C24D C23D H23D 119.9 . . ?
C23D C24D C25D 119.6(2) . . ?
C23D C24D C28D 116.4(2) . . ?
C25D C24D C28D 124.0(2) . . ?
C24D C25D H25D 120.4 . . ?
C24D C25D C26D 119.2(2) . . ?
C26D C25D H25D 120.4 . . ?
C25D C26D C30D 124.4(2) . . ?
C27D C26D C25D 119.0(2) . . ?
C27D C26D C30D 116.6(2) . . ?
N22D C27D C26D 120.5(2) . . ?
N22D C27D H27D 119.8 . . ?
C26D C27D H27D 119.8 . . ?
N12B C28D C24D 116.3(2) . . ?
O29D C28D N12B 124.1(2) . . ?
O29D C28D C24D 119.5(2) . . ?
N10A C30D C26D 117.4(2) . . ?
O31D C30D N10A 123.5(2) . . ?
O31D C30D C26D 119.0(2) . . ?
H21G C21E H21H 109.5 . . ?
H21G C21E H21I 109.5 . . ?
H21H C21E H21I 109.5 . . ?
N22E C21E H21G 109.5 . . ?
N22E C21E H21H 109.5 . . ?
N22E C21E H21I 109.5 . . ?
C23E N22E C21E 118.8(2) . . ?
C27E N22E C21E 119.6(2) . . ?
C27E N22E C23E 121.5(2) . . ?
N22E C23E H23E 119.8 . . ?
N22E C23E C24E 120.4(2) . . ?
C24E C23E H23E 119.8 . . ?
C23E C24E C25E 119.6(2) . . ?
C23E C24E C28E 115.5(2) . . ?
C25E C24E C28E 124.8(2) . . ?
C24E C25E H25E 120.8 . . ?
C26E C25E C24E 118.5(2) . . ?
C26E C25E H25E 120.8 . . ?
C25E C26E C30E 125.5(2) . . ?
C27E C26E C25E 119.5(2) . . ?
C27E C26E C30E 115.0(2) . . ?
N22E C27E C26E 120.5(2) . . ?
N22E C27E H27E 119.8 . . ?
C26E C27E H27E 119.8 . . ?
N8B C28E C24E 116.5(2) . . ?
O29E C28E N8B 124.2(3) . . ?
O29E C28E C24E 119.3(2) . . ?
N8A C30E C26E 116.7(2) . . ?
O31E C30E N8A 124.7(2) . . ?
O31E C30E C26E 118.6(2) . . ?
N41F C42F C43F 179.6(4) . . ?
C42F C43F H43A 109.5 . . ?
C42F C43F H43B 109.5 . . ?
C42F C43F H43C 109.5 . . ?
H43A C43F H43B 109.5 . . ?
H43A C43F H43C 109.5 . . ?
H43B C43F H43C 109.5 . . ?
N41G C42G C43G 178.3(6) . . ?
C42G C43G H43D 109.5 . . ?
C42G C43G H43E 109.5 . . ?
C42G C43G H43F 109.5 . . ?
H43D C43G H43E 109.5 . . ?
H43D C43G H43F 109.5 . . ?
H43E C43G H43F 109.5 . . ?
N41H C42H C43H 176.4(11) . . ?
C42H C43H H43G 109.5 . . ?
C42H C43H H43H 109.5 . . ?
C42H C43H H43I 109.5 . . ?
H43G C43H H43H 109.5 . . ?
H43G C43H H43I 109.5 . . ?
H43H C43H H43I 109.5 . . ?
N41I C42I C43I 176.8(8) . . ?
C42I C43I H43J 109.5 . . ?
C42I C43I H43K 109.5 . . ?
C42I C43I H43L 109.5 . . ?
H43J C43I H43K 109.5 . . ?
H43J C43I H43L 109.5 . . ?
H43K C43I H43L 109.5 . . ?
N41J C42J C43J 173(2) . . ?
C42J C43J H43M 109.5 . . ?
C42J C43J H43N 109.5 . . ?
C42J C43J H43O 109.5 . . ?
H43M C43J H43N 109.5 . . ?
H43M C43J H43O 109.5 . . ?
H43N C43J H43O 109.5 . . ?
N41K C42K C43K 176.7(11) . . ?
C42K C43K H43P 109.5 . . ?
C42K C43K H43Q 109.5 . . ?
C42K C43K H43R 109.5 . . ?
H43P C43K H43Q 109.5 . . ?
H43P C43K H43R 109.5 . . ?
H43Q C43K H43R 109.5 . . ?
N41L C42L C43L 176.8(18) . . ?
C42L C43L H43S 109.5 . . ?
C42L C43L H43T 109.5 . . ?
C42L C43L H43U 109.5 . . ?
H43S C43L H43T 109.5 . . ?
H43S C43L H43U 109.5 . . ?
H43T C43L H43U 109.5 . . ?
N41M C42M C43M 176.6(14) . . ?
C42M C43M H43V 109.5 . . ?
C42M C43M H43W 109.5 . . ?
C42M C43M H43X 109.5 . . ?
H43V C43M H43W 109.5 . . ?
H43V C43M H43X 109.5 . . ?
H43W C43M H43X 109.5 . . ?
H51A O51 H51B 107(3) . . ?
H52A O52 H52B 101(4) . . ?
N41N C42N C43N 171(3) . . ?
C42N C43N H43Y 109.5 . . ?
C42N C43N H 109.5 . . ?
C42N C43N HA 109.5 . . ?
H43Y C43N H 109.5 . . ?
H43Y C43N HA 109.5 . . ?
H C43N HA 109.5 . . ?

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
C1A C2A C3A C4A 1.0(4) . . . . ?
C1A C2A C3A C9A -177.5(2) . . . . ?
C1A C2A C13A C14A 87.7(3) . . . . ?
C1A C6A C17A C18A -85.2(3) . . . . ?
C1A C7A N8A C30E -137.2(2) . . . . ?
C2A C1A C6A C5A 0.9(4) . . . . ?
C2A C1A C6A C17A 177.4(2) . . . . ?
C2A C1A C7A N8A 81.1(3) . . . . ?
C2A C3A C4A C5A -0.9(3) . . . . ?
C2A C3A C4A C15A -178.0(2) . . . . ?
C2A C3A C9A N10A -85.1(3) . . . . ?
C3A C2A C13A C14A -91.2(3) . . . . ?
C3A C4A C5A C6A 0.7(4) . . . . ?
C3A C4A C5A C11A -177.4(2) . . . . ?
C3A C4A C15A C16A 90.2(3) . . . . ?
C3A C9A N10A C30D -176.6(2) . . . . ?
C4A C3A C9A N10A 96.3(3) . . . . ?
C4A C5A C6A C1A -0.7(4) . . . . ?
C4A C5A C6A C17A -177.3(2) . . . . ?
C4A C5A C11A N12A -106.2(3) . . . . ?
C5A C4A C15A C16A -86.9(3) . . . . ?
C5A C6A C17A C18A 91.3(3) . . . . ?
C5A C11A N12A C30C -145.7(2) . . . . ?
C6A C1A C2A C3A -1.0(4) . . . . ?
C6A C1A C2A C13A -179.9(2) . . . . ?
C6A C1A C7A N8A -100.0(3) . . . . ?
C6A C5A C11A N12A 75.6(3) . . . . ?
C7A C1A C2A C3A 177.9(2) . . . . ?
C7A C1A C2A C13A -1.0(3) . . . . ?
C7A C1A C6A C5A -178.0(2) . . . . ?
C7A C1A C6A C17A -1.5(3) . . . . ?
C7A N8A C30E C26E -170.0(2) . . . . ?
C7A N8A C30E O31E 7.9(4) . . . . ?
C9A C3A C4A C5A 177.6(2) . . . . ?
C9A C3A C4A C15A 0.5(3) . . . . ?
C9A N10A C30D C26D -176.0(2) . . . . ?
C9A N10A C30D O31D 5.3(4) . . . . ?
C11A C5A C6A C1A 177.4(2) . . . . ?
C11A C5A C6A C17A 0.9(3) . . . . ?
C11A N12A C30C C26C 176.5(2) . . . . ?
C11A N12A C30C O31C -3.5(4) . . . . ?
C13A C2A C3A C4A 179.9(2) . . . . ?
C13A C2A C3A C9A 1.4(3) . . . . ?
C15A C4A C5A C6A 177.9(2) . . . . ?
C15A C4A C5A C11A -0.3(3) . . . . ?
C1B C2B C3B C4B 1.7(4) . . . . ?
C1B C2B C3B C9B -176.1(2) . . . . ?
C1B C2B C13B C14B 85.5(4) . . . . ?
C1B C6B C17B C18B -87.6(3) . . . . ?
C1B C7B N8B C28E 146.0(3) . . . . ?
C2B C1B C6B C5B -0.1(4) . . . . ?
C2B C1B C6B C17B 179.4(2) . . . . ?
C2B C1B C7B N8B 96.2(3) . . . . ?
C2B C3B C4B C5B -4.7(4) . . . . ?
C2B C3B C4B C15B 175.4(2) . . . . ?
C2B C3B C9B N10B -80.8(3) . . . . ?
C3B C2B C13B C14B -93.7(3) . . . . ?
C3B C4B C5B C6B 5.2(4) . . . . ?
C3B C4B C5B C11B -173.0(2) . . . . ?
C3B C4B C15B C16B 90.1(3) . . . . ?
C3B C9B N10B C28C 156.9(2) . . . . ?
C4B C3B C9B N10B 101.3(3) . . . . ?
C4B C5B C6B C1B -2.9(4) . . . . ?
C4B C5B C6B C17B 177.6(2) . . . . ?
C4B C5B C11B N12B -90.7(3) . . . . ?
C5B C4B C15B C16B -89.8(3) . . . . ?
C5B C6B C17B C18B 92.0(3) . . . . ?
C5B C11B N12B C28D 171.0(2) . . . . ?
C6B C1B C2B C3B 0.7(4) . . . . ?
C6B C1B C2B C13B -178.5(2) . . . . ?
C6B C1B C7B N8B -84.4(3) . . . . ?
C6B C5B C11B N12B 91.0(3) . . . . ?
C7B C1B C2B C3B -179.9(2) . . . . ?
C7B C1B C2B C13B 0.9(4) . . . . ?
C7B C1B C6B C5B -179.5(2) . . . . ?
C7B C1B C6B C17B 0.0(3) . . . . ?
C7B N8B C28E C24E -178.3(2) . . . . ?
C7B N8B C28E O29E -0.3(4) . . . . ?
C9B C3B C4B C5B 173.2(2) . . . . ?
C9B C3B C4B C15B -6.7(4) . . . . ?
C9B N10B C28C C24C -172.4(2) . . . . ?
C9B N10B C28C O29C 6.1(4) . . . . ?
C11B C5B C6B C1B 175.3(2) . . . . ?
C11B C5B C6B C17B -4.2(3) . . . . ?
C11B N12B C28D C24D 173.0(2) . . . . ?
C11B N12B C28D O29D -6.8(4) . . . . ?
C13B C2B C3B C4B -179.0(2) . . . . ?
C13B C2B C3B C9B 3.1(4) . . . . ?
C15B C4B C5B C6B -174.8(2) . . . . ?
C15B C4B C5B C11B 6.9(3) . . . . ?
C21C N22C C23C C24C -178.0(3) . . . . ?
C21C N22C C27C C26C 178.0(3) . . . . ?
N22C C23C C24C C25C 1.8(4) . . . . ?
N22C C23C C24C C28C -177.8(2) . . . . ?
C23C N22C C27C C26C 1.7(4) . . . . ?
C23C C24C C25C C26C -2.0(4) . . . . ?
C23C C24C C28C N10B 154.9(3) . . . . ?
C23C C24C C28C O29C -23.6(4) . . . . ?
C24C C25C C26C C27C 2.0(4) . . . . ?
C24C C25C C26C C30C -179.7(2) . . . . ?
C25C C24C C28C N10B -24.7(4) . . . . ?
C25C C24C C28C O29C 156.8(3) . . . . ?
C25C C26C C27C N22C -1.8(4) . . . . ?
C25C C26C C30C N12A 13.7(4) . . . . ?
C25C C26C C30C O31C -166.3(3) . . . . ?
C27C N22C C23C C24C -1.6(4) . . . . ?
C27C C26C C30C N12A -168.0(2) . . . . ?
C27C C26C C30C O31C 12.0(4) . . . . ?
C28C C24C C25C C26C 177.6(2) . . . . ?
C30C C26C C27C N22C 179.8(2) . . . . ?
C21D N22D C23D C24D 178.8(3) . . . . ?
C21D N22D C27D C26D -178.7(3) . . . . ?
N22D C23D C24D C25D -0.7(4) . . . . ?
N22D C23D C24D C28D -178.8(2) . . . . ?
C23D N22D C27D C26D -1.6(4) . . . . ?
C23D C24D C25D C26D -0.2(4) . . . . ?
C23D C24D C28D N12B -149.3(2) . . . . ?
C23D C24D C28D O29D 30.5(3) . . . . ?
C24D C25D C26D C27D 0.2(4) . . . . ?
C24D C25D C26D C30D -178.1(2) . . . . ?
C25D C24D C28D N12B 32.6(4) . . . . ?
C25D C24D C28D O29D -147.6(3) . . . . ?
C25D C26D C27D N22D 0.7(4) . . . . ?
C25D C26D C30D N10A -25.7(4) . . . . ?
C25D C26D C30D O31D 153.1(3) . . . . ?
C27D N22D C23D C24D 1.6(4) . . . . ?
C27D C26D C30D N10A 155.9(2) . . . . ?
C27D C26D C30D O31D -25.3(4) . . . . ?
C28D C24D C25D C26D 177.8(2) . . . . ?
C30D C26D C27D N22D 179.1(2) . . . . ?
C21E N22E C23E C24E -179.7(3) . . . . ?
C21E N22E C27E C26E 178.8(3) . . . . ?
N22E C23E C24E C25E 0.5(4) . . . . ?
N22E C23E C24E C28E -176.4(2) . . . . ?
C23E N22E C27E C26E -1.5(4) . . . . ?
C23E C24E C25E C26E -0.7(4) . . . . ?
C23E C24E C28E N8B -158.2(2) . . . . ?
C23E C24E C28E O29E 23.7(4) . . . . ?
C24E C25E C26E C27E -0.1(4) . . . . ?
C24E C25E C26E C30E 179.4(2) . . . . ?
C25E C24E C28E N8B 25.1(4) . . . . ?
C25E C24E C28E O29E -153.0(3) . . . . ?
C25E C26E C27E N22E 1.2(4) . . . . ?
C25E C26E C30E N8A -31.5(4) . . . . ?
C25E C26E C30E O31E 150.4(3) . . . . ?
C27E N22E C23E C24E 0.6(4) . . . . ?
C27E C26E C30E N8A 148.0(3) . . . . ?
C27E C26E C30E O31E -30.0(4) . . . . ?
C28E C24E C25E C26E 175.8(2) . . . . ?
C30E C26E C27E N22E -178.3(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
