# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_tx7075c
_database_code_depnum_ccdc_archive 'CCDC 2106301'
loop_
_audit_author_name
_audit_author_address
Gan 'Peking University'
_audit_update_record             
;
2021-08-30 deposited with the CCDC.	2021-12-06 downloaded from the CCDC.
;
_audit_creation_date             2021-08-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C168 H56 N8 O10), 0.549(O), C2 H3 N'
_chemical_formula_sum            'C86 H31 N5 O5.55'
_chemical_formula_weight         1222.94
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNO
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.4728(2)
_cell_length_b                   17.7039(2)
_cell_length_c                   31.4113(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.3180(10)
_cell_angle_gamma                90
_cell_volume                     10810.72(19)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    44777
_cell_measurement_temperature    100.0(5)
_cell_measurement_theta_max      74.6610
_cell_measurement_theta_min      2.7870
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.832
_exptl_absorpt_coefficient_mu    0.762
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79497
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             5011
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            153196
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.420
_diffrn_reflns_theta_min         2.273
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(5)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -18.00  20.00   0.50    1.20    --  -47.45  19.00 -30.00   76
  2  ω    -39.00  17.00   0.50    1.20    --  -47.45  38.00  60.00  112
  3  ω    -35.00 -10.00   0.50    1.20    --  -47.45  38.00 120.00   50
  4  ω    -53.00 -26.00   0.50    5.00    --  -99.00  83.00 175.00   54
  5  ω    -62.00 -28.00   0.50    5.00    --  -99.00  61.00 120.00   68
  6  ω    -66.00 -40.00   0.50    5.00    --  -99.00  61.00 150.00   52
  7  ω    -72.00  19.00   0.50    1.20    --  -47.45  83.00 175.00  182
  8  ω    -59.00 -33.00   0.50    5.00    --  -99.00  61.00  30.00   52
  9  ω    -68.00 -36.00   0.50    5.00    --  -99.00  61.00 -30.00   64
 10  ω    -68.00 -27.00   0.50    5.00    --  -99.00  61.00 -90.00   82
 11  ω    -68.00 -42.00   0.50    5.00    --  -99.00  61.00-120.00   52
 12  ω   -112.00 -85.00   0.50    5.00    --  -99.00 125.00  30.00   54
 13  ω    -76.00 -37.00   0.50    5.00    --  -99.00 125.00  30.00   78
 14  ω   -123.00 -79.00   0.50    5.00    --  -99.00  83.00 175.00   88
 15  ω   -108.00 -46.00   0.50    1.20    --  -47.45 -57.00   0.00  124
 16  ω   -115.00 -75.00   0.50    1.20    --  -47.45-125.00-150.00   80
 17  ω   -162.00 -87.00   0.50    5.00    --  -99.00 -94.00-180.00  150
 18  ω   -129.00 -81.00   0.50    5.00    --  -99.00 -83.00  54.00   96
 19  ω   -119.00 -88.00   0.50    5.00    --  -99.00 -61.00 120.00   62
 20  ω    -22.00  61.00   0.50    1.20    --   47.45 -83.00  54.00  166
 21  ω     47.00  85.00   0.50    5.00    --  103.25 -83.00  54.00   76
 22  ω     69.00  96.00   0.50    5.00    --  103.25 -94.00 120.00   54
 23  ω     37.00  98.00   0.50    5.00    --  103.25 -94.00  30.00  122
 24  ω     33.00  70.00   0.50    5.00    --  103.25 -61.00  60.00   74
 25  ω     36.00  75.00   0.50    5.00    --  103.25 -94.00 -30.00   78
 26  ω     31.00 110.00   0.50    5.00    --  103.25-125.00  30.00  158
 27  ω     34.00  59.00   0.50    5.00    --  103.25 -61.00-150.00   50
 28  ω     34.00 106.00   0.50    5.00    --  103.25 -94.00-180.00  144
 29  ω     68.00 110.00   0.50    5.00    --  103.25-125.00-180.00   84
 30  ω     36.00  63.00   0.50    5.00    --  103.25-125.00-180.00   54
 31  ω     91.00 147.00   0.50    5.00    --  103.25  15.00 -60.00  112
 32  ω    104.00 131.00   0.50    5.00    --  103.25  30.00-120.00   54
 33  ω    137.00 165.00   0.50    5.00    --  103.25  61.00 -90.00   56
 34  ω    108.00 169.00   0.50    5.00    --  103.25  45.00-120.00  122
 35  ω     96.00 122.00   0.50    5.00    --  103.25  61.00 -90.00   52
 36  ω     84.00 167.00   0.50    5.00    --  103.25  77.00-150.00  166
 37  ω     98.00 169.00   0.50    5.00    --  103.25  15.00 -30.00  142
 38  ω    110.00 169.00   0.50    5.00    --  103.25  30.00  90.00  118
 39  ω    106.00 133.00   0.50    5.00    --  103.25  77.00  90.00   54
 40  ω     87.00 168.00   0.50    5.00    --  103.25  83.00 175.00  162
 41  ω     81.00 164.00   0.50    5.00    --  103.25  77.00 150.00  166
 42  ω     93.00 168.00   0.50    5.00    --  103.25 125.00 -90.00  150
 43  ω    -26.00  29.00   0.50    1.20    --   47.45 -19.00 120.00  110
 44  ω    -27.00  27.00   0.50    1.20    --   47.45 -19.00  60.00  108
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0385893000
_diffrn_orient_matrix_UB_12      -0.0317996000
_diffrn_orient_matrix_UB_13      -0.0403290000
_diffrn_orient_matrix_UB_21      0.0224275000
_diffrn_orient_matrix_UB_22      0.0690558000
_diffrn_orient_matrix_UB_23      -0.0255430000
_diffrn_orient_matrix_UB_31      0.0654845000
_diffrn_orient_matrix_UB_32      -0.0423561000
_diffrn_orient_matrix_UB_33      -0.0115724000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17713
_reflns_number_total             21892
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.948
_refine_diff_density_min         -0.769
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.968
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1929
_refine_ls_number_reflns         21892
_refine_ls_number_restraints     632
_refine_ls_R_factor_all          0.1484
_refine_ls_R_factor_gt           0.1355
_refine_ls_restrained_S_all      1.960
_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          0.4257
_refine_ls_wR_factor_ref         0.4376
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C1D-C1E = C1J-C1E = C84B-C82B = C83B-C82B
 1.54 with sigma of 0.01
 C83-C82 = C84-C82
 1.54 with sigma of 0.01
 C1D-C1J
 2.5 with sigma of 0.02
 C1C-C1J
 2.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C76B \\sim C77B \\sim C78B \\sim C79B \\sim C80B \\sim C81B \\sim C82B \\sim
C83B \\sim C84B \\sim C1A \\sim C1C \\sim C1D \\sim C1E \\sim C1F \\sim C1G
\\sim C1H \\sim C1I \\sim C1J: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.04 within 1.7A
C86 \\sim N5 \\sim C85: within 1.7A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 1.7A
C76 \\sim C77 \\sim C78 \\sim C79 \\sim C80 \\sim C81 \\sim C82 \\sim C76A
\\sim C77A \\sim C78A \\sim C79A \\sim C80A \\sim C81A \\sim C82A \\sim C83A
\\sim C84A \\sim C83 \\sim C84: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.04 within 1.7A
Uanis(C76B) \\sim Ueq, Uanis(C77B) \\sim Ueq, Uanis(C81B) \\sim Ueq,
Uanis(C78B) \\sim Ueq, Uanis(C79B) \\sim Ueq, Uanis(C80B) \\sim Ueq,
Uanis(C82B) \\sim Ueq, Uanis(C84B) \\sim Ueq, Uanis(C83B) \\sim Ueq, Uanis(C1A)
\\sim Ueq, Uanis(C1C) \\sim Ueq, Uanis(C1D) \\sim Ueq, Uanis(C1E) \\sim Ueq,
Uanis(C1F) \\sim Ueq, Uanis(C1G) \\sim Ueq, Uanis(C1H) \\sim Ueq, Uanis(C1I)
\\sim Ueq, Uanis(C1J) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C76) \\sim Ueq, Uanis(C78) \\sim Ueq, Uanis(C77) \\sim Ueq, Uanis(C81A)
\\sim Ueq, Uanis(C79) \\sim Ueq, Uanis(C79A) \\sim Ueq, Uanis(C77A) \\sim Ueq,
Uanis(C78A) \\sim Ueq, Uanis(C80A) \\sim Ueq, Uanis(C80) \\sim Ueq, Uanis(C81)
\\sim Ueq, Uanis(C76A) \\sim Ueq, Uanis(C82) \\sim Ueq, Uanis(C82A) \\sim Ueq,
Uanis(C84A) \\sim Ueq, Uanis(C83A) \\sim Ueq, Uanis(C83) \\sim Ueq, Uanis(C84)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(C76A)=Sof(C77A)=Sof(H77A)=Sof(C78A)=Sof(H78A)=Sof(C79A)=Sof(C80A)=
 Sof(H80A)=Sof(C81A)=Sof(H81A)=Sof(C82A)=Sof(H82A)=Sof(C83A)=Sof(H83A)=
 Sof(H83B)=Sof(H83C)=Sof(C84A)=Sof(H84A)=Sof(H84B)=Sof(H84C)=1-FVAR(1)
 Sof(C76)=Sof(C77)=Sof(H77)=Sof(C78)=Sof(H78)=Sof(C79)=Sof(C80)=Sof(H80)=
 Sof(C81)=Sof(H81)=Sof(C82)=Sof(H82)=Sof(C83)=Sof(H83D)=Sof(H83E)=Sof(H83F)=
 Sof(C84)=Sof(H84D)=Sof(H84E)=Sof(H84F)=FVAR(1)
 Sof(C1A)=Sof(H1A)=Sof(C1C)=Sof(C1D)=Sof(H1DA)=Sof(H1DB)=Sof(H1DC)=Sof(C1E)=
 Sof(H1E)=Sof(C1F)=Sof(H1F)=Sof(C1G)=Sof(C1H)=Sof(H1H)=Sof(C1I)=Sof(H1I)=
 Sof(C1J)=Sof(H1JA)=Sof(H1JB)=Sof(H1JC)=1-FVAR(2)
 Sof(C76B)=Sof(C77B)=Sof(H77B)=Sof(C78B)=Sof(H78B)=Sof(C79B)=Sof(C80B)=
 Sof(H80B)=Sof(C81B)=Sof(H81B)=Sof(C82B)=Sof(H82B)=Sof(C83B)=Sof(H83G)=
 Sof(H83H)=Sof(H83I)=Sof(C84B)=Sof(H84G)=Sof(H84H)=Sof(H84I)=FVAR(2)
5.a Riding coordinates:
 C83B(H83G,H83H,H83I), C83(H83D,H83E,H83F)
5.b Ternary CH refined with riding coordinates:
 C73(H73), C82(H82), C82A(H82A), C73B(H73B), C82B(H82B), C1E(H1E)
5.c Aromatic/amide H refined with riding coordinates:
 C63(H63), C64(H64), C65(H65), C66(H66), C68(H68), C69(H69), C71(H71),
 C72(H72), C77(H77), C78(H78), C80(H80), C81(H81), C77A(H77A), C78A(H78A),
 C80A(H80A), C81A(H81A), C63B(H63B), C64B(H64B), C65B(H65B), C66B(H66B),
 C68B(H68B), C69B(H69B), C71B(H71B), C72B(H72B), C77B(H77B), C78B(H78B),
 C80B(H80B), C81B(H81B), C1A(H1A), C1F(H1F), C1H(H1H), C1I(H1I)
5.d Idealised Me refined as rotating group:
 C74(H74A,H74B,H74C), C75(H75A,H75B,H75C), C83A(H83A,H83B,H83C), C84A(H84A,
 H84B,H84C), C74B(H74D,H74E,H74F), C75B(H75D,H75E,H75F), C84B(H84G,H84H,H84I),
 C1D(H1DA,H1DB,H1DC), C1J(H1JA,H1JB,H1JC), C86(H86A,H86B,H86C), C88(H88A,H88B,
 H88C), C84(H84D,H84E,H84F)
5.e Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2), O1B(H1B), O2B(H2B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.79430(15) 0.68894(17) 0.20194(10) 0.0375(7) Uani 1 1 d . . . . .
H1 H 0.823006 0.678313 0.221134 0.056 Uiso 1 1 calc R U . . .
O2 O 0.56735(16) 0.68236(18) 0.25497(11) 0.0410(7) Uani 1 1 d . . . . .
H2 H 0.574562 0.675485 0.280656 0.061 Uiso 1 1 calc R U . . .
O3 O 0.61410(15) 0.45056(17) 0.28374(9) 0.0371(6) Uani 1 1 d . . . . .
O4 O 0.81627(15) 0.45736(18) 0.23501(9) 0.0368(7) Uani 1 1 d . . . . .
O5 O 0.79639(14) 0.29441(17) 0.26203(9) 0.0348(6) Uani 1 1 d . . . . .
N1 N 0.77799(18) 0.5569(2) 0.34957(12) 0.0410(8) Uani 1 1 d . . . . .
N2 N 0.84618(17) 0.6012(2) 0.27391(11) 0.0345(7) Uani 1 1 d . . . . .
N3 N 0.67951(16) 0.31032(19) 0.25367(11) 0.0315(7) Uani 1 1 d . . . . .
N4 N 0.61901(17) 0.6014(2) 0.32502(11) 0.0351(7) Uani 1 1 d . . . . .
C1 C 0.7457(2) 0.6284(2) 0.19651(14) 0.0335(8) Uani 1 1 d . . . . .
C2 C 0.6800(2) 0.6578(2) 0.17322(14) 0.0340(8) Uani 1 1 d . . . . .
C3 C 0.6160(2) 0.6542(2) 0.18841(14) 0.0361(9) Uani 1 1 d . . . . .
C4 C 0.5988(2) 0.6221(2) 0.23171(13) 0.0330(8) Uani 1 1 d . . . . .
C5 C 0.54185(18) 0.5644(2) 0.21753(13) 0.0317(8) Uani 1 1 d . . . . .
C6 C 0.52902(18) 0.4907(2) 0.22777(13) 0.0311(8) Uani 1 1 d . . . . .
C7 C 0.57483(18) 0.4355(2) 0.25411(12) 0.0291(8) Uani 1 1 d . . . . .
C8 C 0.56760(19) 0.3611(2) 0.23103(12) 0.0311(8) Uani 1 1 d . . . . .
C9 C 0.62231(19) 0.3132(2) 0.22406(13) 0.0306(8) Uani 1 1 d . . . . .
C10 C 0.74850(19) 0.3172(2) 0.19240(14) 0.0327(8) Uani 1 1 d . . . . .
C11 C 0.79022(18) 0.3717(2) 0.17544(13) 0.0309(8) Uani 1 1 d . . . . .
C12 C 0.74489(19) 0.3062(2) 0.23901(13) 0.0308(8) Uani 1 1 d . . . . .
C13 C 0.80034(17) 0.5036(2) 0.16151(13) 0.0292(8) Uani 1 1 d . . . . .
C14 C 0.77252(18) 0.5758(2) 0.16142(13) 0.0302(8) Uani 1 1 d . . . . .
C15 C 0.7450(2) 0.6060(3) 0.12026(13) 0.0347(9) Uani 1 1 d . . . . .
C16 C 0.6875(2) 0.6542(2) 0.12793(14) 0.0354(9) Uani 1 1 d . . . . .
C17 C 0.5571(2) 0.6471(2) 0.15936(14) 0.0368(9) Uani 1 1 d . . . . .
C18 C 0.5105(2) 0.5936(3) 0.17755(14) 0.0355(9) Uani 1 1 d . . . . .
C19 C 0.48729(18) 0.4443(3) 0.19875(13) 0.0319(8) Uani 1 1 d . . . . .
C20 C 0.51304(18) 0.3680(2) 0.19958(13) 0.0327(8) Uani 1 1 d . . . . .
C21 C 0.6278(2) 0.2799(2) 0.18229(13) 0.0324(8) Uani 1 1 d . . . . .
C22 C 0.69538(19) 0.2826(2) 0.16495(13) 0.0305(8) Uani 1 1 d . . . . .
C23 C 0.78851(18) 0.3833(2) 0.13120(13) 0.0309(8) Uani 1 1 d . . . . .
C24 C 0.79895(18) 0.4613(2) 0.12187(13) 0.0309(8) Uani 1 1 d . . . . .
C25 C 0.77379(19) 0.4918(3) 0.08310(12) 0.0338(9) Uani 1 1 d . . . . .
C26 C 0.7453(2) 0.5669(3) 0.08257(13) 0.0364(9) Uani 1 1 d . . . . .
C27 C 0.6295(2) 0.6543(3) 0.09892(14) 0.0380(9) Uani 1 1 d . . . . .
C28 C 0.5616(2) 0.6507(3) 0.11569(15) 0.0402(10) Uani 1 1 d . . . . .
C29 C 0.46815(19) 0.5494(3) 0.15020(14) 0.0366(9) Uani 1 1 d . . . . .
C30 C 0.45529(18) 0.4725(3) 0.16119(14) 0.0355(9) Uani 1 1 d . . . . .
C31 C 0.50966(19) 0.3247(2) 0.16270(13) 0.0322(8) Uani 1 1 d . . . . .
C32 C 0.47964(19) 0.3552(3) 0.12312(13) 0.0358(9) Uani 1 1 d . . . . .
C33 C 0.45244(19) 0.4275(3) 0.12279(13) 0.0363(9) Uani 1 1 d . . . . .
C34 C 0.46376(18) 0.4785(3) 0.08743(13) 0.0364(9) Uani 1 1 d . . . . .
C35 C 0.4730(2) 0.5543(3) 0.10436(14) 0.0394(10) Uani 1 1 d . . . . .
C36 C 0.5194(2) 0.6031(3) 0.08736(14) 0.0418(10) Uani 1 1 d . . . . .
C37 C 0.5607(2) 0.5772(3) 0.05306(14) 0.0396(10) Uani 1 1 d . . . . .
C38 C 0.5529(2) 0.5050(3) 0.03744(13) 0.0386(10) Uani 1 1 d . . . . .
C39 C 0.6123(2) 0.4601(3) 0.02718(13) 0.0374(9) Uani 1 1 d . . . . .
C40 C 0.6783(2) 0.4919(3) 0.03467(13) 0.0388(10) Uani 1 1 d . . . . .
C41 C 0.6866(2) 0.5660(3) 0.05182(13) 0.0384(9) Uani 1 1 d . . . . .
C42 C 0.6292(2) 0.6097(3) 0.06086(14) 0.0402(10) Uani 1 1 d . . . . .
C43 C 0.73286(19) 0.4447(3) 0.05346(12) 0.0347(9) Uani 1 1 d . . . . .
C44 C 0.7199(2) 0.3696(3) 0.06315(13) 0.0366(9) Uani 1 1 d . . . . .
C45 C 0.74965(19) 0.3380(2) 0.10279(13) 0.0330(8) Uani 1 1 d . . . . .
C46 C 0.6999(2) 0.2884(2) 0.12071(13) 0.0338(8) Uani 1 1 d . . . . .
C47 C 0.6528(2) 0.3376(3) 0.05613(13) 0.0369(9) Uani 1 1 d . . . . .
C48 C 0.5992(2) 0.3829(3) 0.03821(13) 0.0394(10) Uani 1 1 d . . . . .
C49 C 0.5320(2) 0.3789(3) 0.05497(13) 0.0401(10) Uani 1 1 d . . . . .
C50 C 0.5032(2) 0.4553(3) 0.05391(13) 0.0386(10) Uani 1 1 d . . . . .
C51 C 0.5201(2) 0.3307(3) 0.08898(14) 0.0383(9) Uani 1 1 d . . . . .
C52 C 0.5753(2) 0.2849(3) 0.10764(14) 0.0359(9) Uani 1 1 d . . . . .
C53 C 0.6397(2) 0.2884(2) 0.09132(13) 0.0334(8) Uani 1 1 d . . . . .
C54 C 0.5697(2) 0.2825(2) 0.15325(14) 0.0349(9) Uani 1 1 d . . . . .
C55 C 0.80753(18) 0.4459(2) 0.19776(12) 0.0296(8) Uani 1 1 d . . . . .
C56 C 0.6650(2) 0.5979(2) 0.25574(13) 0.0325(8) Uani 1 1 d . . . . .
C57 C 0.7284(2) 0.6005(2) 0.23964(13) 0.0319(8) Uani 1 1 d . . . . .
C58 C 0.77987(19) 0.5916(2) 0.27521(13) 0.0328(8) Uani 1 1 d . . . . .
C59 C 0.74552(19) 0.5745(2) 0.31363(13) 0.0334(8) Uani 1 1 d . . . . .
C60 C 0.67037(19) 0.5874(2) 0.30253(13) 0.0316(8) Uani 1 1 d . . . . .
C61 C 0.8493(2) 0.5595(3) 0.34842(15) 0.0437(10) Uani 1 1 d . . . . .
C62 C 0.8825(2) 0.5852(3) 0.31210(14) 0.0366(9) Uani 1 1 d . . . . .
C63 C 0.9549(2) 0.5918(3) 0.31401(15) 0.0381(9) Uani 1 1 d . . . . .
H63 H 0.976921 0.611673 0.291028 0.046 Uiso 1 1 calc R U . . .
C64 C 0.9925(2) 0.5688(3) 0.34999(17) 0.0471(11) Uani 1 1 d . . . . .
H64 H 1.040169 0.573013 0.351113 0.057 Uiso 1 1 calc R U . . .
C65 C 0.9602(3) 0.5389(4) 0.38514(18) 0.0596(15) Uani 1 1 d . . . . .
H65 H 0.986640 0.522648 0.408984 0.072 Uiso 1 1 calc R U . . .
C66 C 0.8895(2) 0.5337(4) 0.38446(17) 0.0510(12) Uani 1 1 d . . . . .
H66 H 0.868300 0.513288 0.407618 0.061 Uiso 1 1 calc R U . . .
C67 C 0.67093(19) 0.3011(2) 0.29865(13) 0.0312(8) Uani 1 1 d . . . . .
C68 C 0.6264(2) 0.2457(2) 0.31260(14) 0.0336(8) Uani 1 1 d . . . . .
H68 H 0.599601 0.217597 0.292882 0.040 Uiso 1 1 calc R U . . .
C69 C 0.6222(2) 0.2327(3) 0.35547(14) 0.0378(9) Uani 1 1 d . . . . .
H69 H 0.591788 0.196284 0.364453 0.045 Uiso 1 1 calc R U . . .
C70 C 0.6626(2) 0.2732(3) 0.38601(14) 0.0395(9) Uani 1 1 d . . . . .
C71 C 0.7058(2) 0.3291(3) 0.37157(14) 0.0418(10) Uani 1 1 d . . . . .
H71 H 0.732144 0.357473 0.391337 0.050 Uiso 1 1 calc R U . . .
C72 C 0.7104(2) 0.3436(2) 0.32846(14) 0.0363(9) Uani 1 1 d . . . . .
H72 H 0.739600 0.381235 0.319479 0.044 Uiso 1 1 calc R U . . .
C73 C 0.6569(3) 0.2535(3) 0.43342(16) 0.0500(12) Uani 1 1 d . . . . .
H73 H 0.655245 0.198279 0.435075 0.060 Uiso 1 1 calc R U . . .
C74 C 0.5912(3) 0.2814(4) 0.44966(18) 0.0631(15) Uani 1 1 d . . . . .
H74A H 0.586045 0.261938 0.477818 0.095 Uiso 1 1 calc R U . . .
H74B H 0.553346 0.264725 0.431051 0.095 Uiso 1 1 calc R U . . .
H74C H 0.591726 0.335633 0.450576 0.095 Uiso 1 1 calc R U . . .
C75 C 0.7184(3) 0.2777(4) 0.46104(17) 0.0538(12) Uani 1 1 d . . . . .
H75A H 0.719194 0.331789 0.463111 0.081 Uiso 1 1 calc R U . . .
H75B H 0.759549 0.260469 0.448710 0.081 Uiso 1 1 calc R U . . .
H75C H 0.715758 0.256291 0.488981 0.081 Uiso 1 1 calc R U . . .
C76 C 0.6161(6) 0.5790(7) 0.3698(4) 0.033(2) Uani 0.448(6) 1 d . U P A 1
C77 C 0.6407(5) 0.5143(6) 0.3871(3) 0.0318(18) Uani 0.448(6) 1 d . U P A 1
H77 H 0.662342 0.479032 0.370431 0.038 Uiso 0.448(6) 1 calc R U P A 1
C78 C 0.6332(5) 0.5007(5) 0.4304(3) 0.039(2) Uani 0.448(6) 1 d . U P A 1
H78 H 0.651361 0.456151 0.442017 0.046 Uiso 0.448(6) 1 calc R U P A 1
C79 C 0.6015(6) 0.5481(6) 0.4562(3) 0.043(2) Uani 0.448(6) 1 d . U P A 1
C80 C 0.5736(7) 0.6162(7) 0.4369(3) 0.052(2) Uani 0.448(6) 1 d . U P A 1
H80 H 0.550771 0.650694 0.453387 0.062 Uiso 0.448(6) 1 calc R U P A 1
C81 C 0.5805(6) 0.6304(7) 0.3945(3) 0.046(2) Uani 0.448(6) 1 d . U P A 1
H81 H 0.561585 0.673954 0.382126 0.055 Uiso 0.448(6) 1 calc R U P A 1
C82 C 0.5865(5) 0.5337(7) 0.5029(3) 0.052(3) Uani 0.448(6) 1 d D U P A 1
H82 H 0.583428 0.582069 0.517826 0.062 Uiso 0.448(6) 1 calc R U P A 1
C76A C 0.6272(5) 0.6117(7) 0.3692(3) 0.040(2) Uani 0.552(6) 1 d . U P A 2
C77A C 0.6241(5) 0.6887(6) 0.3849(3) 0.052(2) Uani 0.552(6) 1 d . U P A 2
H77A H 0.618879 0.729077 0.365995 0.063 Uiso 0.552(6) 1 calc R U P A 2
C78A C 0.6290(6) 0.7006(6) 0.4276(4) 0.060(2) Uani 0.552(6) 1 d . U P A 2
H78A H 0.625845 0.749849 0.437616 0.072 Uiso 0.552(6) 1 calc R U P A 2
C79A C 0.6381(5) 0.6438(7) 0.4566(3) 0.057(2) Uani 0.552(6) 1 d . U P A 2
C80A C 0.6416(6) 0.5714(6) 0.4409(3) 0.059(2) Uani 0.552(6) 1 d . U P A 2
H80A H 0.646072 0.531673 0.460211 0.071 Uiso 0.552(6) 1 calc R U P A 2
C81A C 0.6387(6) 0.5546(8) 0.3977(4) 0.057(2) Uani 0.552(6) 1 d . U P A 2
H81A H 0.644572 0.505310 0.388422 0.068 Uiso 0.552(6) 1 calc R U P A 2
C82A C 0.6405(8) 0.6598(10) 0.5036(4) 0.084(4) Uani 0.552(6) 1 d . U P A 2
H82A H 0.643298 0.612648 0.519980 0.101 Uiso 0.552(6) 1 calc R U P A 2
C83A C 0.7015(9) 0.7104(14) 0.5156(7) 0.123(6) Uani 0.552(6) 1 d . U P A 2
H83A H 0.739463 0.696868 0.498994 0.184 Uiso 0.552(6) 1 calc R U P A 2
H83B H 0.714509 0.704148 0.545379 0.184 Uiso 0.552(6) 1 calc R U P A 2
H83C H 0.689103 0.762086 0.510157 0.184 Uiso 0.552(6) 1 calc R U P A 2
C84A C 0.5759(6) 0.7069(8) 0.5150(3) 0.065(3) Uani 0.552(6) 1 d . U P A 2
H84A H 0.577294 0.755544 0.501547 0.097 Uiso 0.552(6) 1 calc R U P A 2
H84B H 0.575939 0.713221 0.545328 0.097 Uiso 0.552(6) 1 calc R U P A 2
H84C H 0.534850 0.680772 0.504999 0.097 Uiso 0.552(6) 1 calc R U P A 2
O1B O 0.70885(15) -0.25213(17) 0.30031(10) 0.0374(7) Uani 1 1 d . . . . .
H1B H 0.675272 -0.239160 0.285096 0.056 Uiso 1 1 calc R U . . .
O2B O 0.93524(16) -0.24384(18) 0.24780(11) 0.0423(7) Uani 1 1 d . . . . .
H2B H 0.938299 -0.231129 0.222881 0.063 Uiso 1 1 calc R U . . .
O3B O 0.88501(15) -0.01393(17) 0.21641(10) 0.0377(7) Uani 1 1 d . . . . .
O4B O 0.68506(15) -0.02053(18) 0.26489(9) 0.0360(6) Uani 1 1 d . . . . .
O5B O 0.70194(13) 0.14227(16) 0.23577(9) 0.0341(6) Uani 1 1 d . . . . .
N1B N 0.72526(19) -0.1282(3) 0.15136(12) 0.0447(9) Uani 1 1 d . . . . .
N2B N 0.65519(16) -0.1634(2) 0.22700(11) 0.0334(7) Uani 1 1 d . . . . .
N3B N 0.81924(16) 0.1269(2) 0.24427(11) 0.0329(7) Uani 1 1 d . . . . .
N4B N 0.88287(18) -0.1683(2) 0.17659(13) 0.0418(9) Uani 1 1 d . . . . .
C1B C 0.75554(19) -0.1901(2) 0.30560(14) 0.0340(9) Uani 1 1 d . . . . .
C2B C 0.8221(2) -0.2174(2) 0.32888(14) 0.0369(9) Uani 1 1 d . . . . .
C3B C 0.8859(2) -0.2145(2) 0.31409(15) 0.0382(9) Uani 1 1 d . . . . .
C4B C 0.9032(2) -0.1853(3) 0.27031(15) 0.0370(9) Uani 1 1 d . . . . .
C5B C 0.95917(19) -0.1246(3) 0.28412(14) 0.0366(9) Uani 1 1 d . . . . .
C6B C 0.97062(19) -0.0506(3) 0.27287(14) 0.0341(9) Uani 1 1 d . . . . .
C7B C 0.92506(19) 0.0024(3) 0.24564(13) 0.0342(8) Uani 1 1 d . . . . .
C8B C 0.93156(19) 0.0777(2) 0.26791(13) 0.0314(8) Uani 1 1 d . . . . .
C9B C 0.87627(19) 0.1258(2) 0.27398(13) 0.0339(8) Uani 1 1 d . . . . .
C10B C 0.75057(18) 0.1215(2) 0.30579(13) 0.0312(8) Uani 1 1 d . . . . .
C11B C 0.70927(19) 0.0689(2) 0.32326(13) 0.0322(8) Uani 1 1 d . . . . .
C12B C 0.75312(19) 0.1305(2) 0.25945(13) 0.0317(8) Uani 1 1 d . . . . .
C13B C 0.70050(18) -0.0643(2) 0.33896(13) 0.0317(8) Uani 1 1 d . . . . .
C14B C 0.72864(19) -0.1358(3) 0.34001(13) 0.0334(8) Uani 1 1 d . . . . .
C15B C 0.7564(2) -0.1644(3) 0.38132(14) 0.0371(9) Uani 1 1 d . . . . .
C16B C 0.8150(2) -0.2118(3) 0.37438(15) 0.0384(9) Uani 1 1 d . . . . .
C17B C 0.9445(2) -0.2054(3) 0.34291(16) 0.0430(10) Uani 1 1 d . . . . .
C18B C 0.99051(19) -0.1524(3) 0.32414(15) 0.0381(9) Uani 1 1 d . . . . .
C19B C 1.01322(18) -0.0035(3) 0.30145(14) 0.0347(9) Uani 1 1 d . . . . .
C20B C 0.98731(19) 0.0723(3) 0.29960(13) 0.0344(9) Uani 1 1 d . . . . .
C21B C 0.8706(2) 0.1605(2) 0.31558(14) 0.0363(9) Uani 1 1 d . . . . .
C22B C 0.8033(2) 0.1577(2) 0.33336(14) 0.0333(8) Uani 1 1 d . . . . .
C23B C 0.71002(18) 0.0583(2) 0.36779(13) 0.0327(8) Uani 1 1 d . . . . .
C24B C 0.70170(18) -0.0209(2) 0.37808(13) 0.0328(8) Uani 1 1 d . . . . .
C25B C 0.72607(19) -0.0478(3) 0.41673(13) 0.0343(9) Uani 1 1 d . . . . .
C26B C 0.7550(2) -0.1224(3) 0.41824(14) 0.0374(9) Uani 1 1 d . . . . .
C27B C 0.8713(2) -0.2118(3) 0.40316(16) 0.0435(10) Uani 1 1 d . . . . .
C28B C 0.9395(2) -0.2068(3) 0.38672(16) 0.0426(10) Uani 1 1 d . . . . .
C29B C 1.0322(2) -0.1067(3) 0.35121(15) 0.0407(10) Uani 1 1 d . . . . .
C30B C 1.04423(19) -0.0308(3) 0.33960(15) 0.0409(10) Uani 1 1 d . . . . .
C31B C 0.98929(19) 0.1169(3) 0.33602(14) 0.0367(9) Uani 1 1 d . . . . .
C32B C 1.0199(2) 0.0888(3) 0.37561(14) 0.0403(10) Uani 1 1 d . . . . .
C33B C 1.04735(19) 0.0157(3) 0.37698(15) 0.0426(11) Uani 1 1 d . . . . .
C34B C 1.03584(19) -0.0330(3) 0.41269(15) 0.0426(10) Uani 1 1 d . . . . .
C35B C 1.0279(2) -0.1094(3) 0.39677(15) 0.0437(10) Uani 1 1 d . . . . .
C36B C 0.9804(2) -0.1590(3) 0.41394(15) 0.0453(11) Uani 1 1 d . . . . .
C37B C 0.9398(2) -0.1319(3) 0.44800(15) 0.0460(11) Uani 1 1 d . . . . .
C38B C 0.9468(2) -0.0586(3) 0.46328(14) 0.0437(11) Uani 1 1 d . . . . .
C39B C 0.8865(2) -0.0143(3) 0.47305(14) 0.0437(11) Uani 1 1 d . . . . .
C40B C 0.8209(2) -0.0456(3) 0.46529(13) 0.0381(9) Uani 1 1 d . . . . .
C41B C 0.8142(2) -0.1223(3) 0.44891(14) 0.0427(10) Uani 1 1 d . . . . .
C42B C 0.8713(2) -0.1644(3) 0.44093(15) 0.0431(10) Uani 1 1 d . . . . .
C43B C 0.7663(2) 0.0007(3) 0.44606(13) 0.0367(9) Uani 1 1 d . . . . .
C44B C 0.7782(2) 0.0742(3) 0.43512(13) 0.0363(9) Uani 1 1 d . . . . .
C45B C 0.7491(2) 0.1044(3) 0.39538(13) 0.0353(9) Uani 1 1 d . . . . .
C46B C 0.79828(19) 0.1540(2) 0.37757(14) 0.0332(8) Uani 1 1 d . . . . .
C47B C 0.8465(2) 0.1079(3) 0.44261(14) 0.0390(9) Uani 1 1 d . . . . .
C48B C 0.8994(2) 0.0628(3) 0.46103(14) 0.0398(10) Uani 1 1 d . . . . .
C49B C 0.9674(2) 0.0671(3) 0.44390(14) 0.0406(10) Uani 1 1 d . . . . .
C50B C 0.9963(2) -0.0081(3) 0.44578(14) 0.0437(11) Uani 1 1 d . . . . .
C51B C 0.9786(2) 0.1145(3) 0.40951(15) 0.0415(10) Uani 1 1 d . . . . .
C52B C 0.9226(2) 0.1590(3) 0.39013(15) 0.0392(9) Uani 1 1 d . . . . .
C53B C 0.8582(2) 0.1553(3) 0.40664(14) 0.0398(10) Uani 1 1 d . . . . .
C54B C 0.9288(2) 0.1599(2) 0.34451(14) 0.0356(9) Uani 1 1 d . . . . .
C55B C 0.69289(17) -0.0075(2) 0.30232(13) 0.0307(8) Uani 1 1 d . . . . .
C56B C 0.83718(19) -0.1613(2) 0.24628(14) 0.0325(8) Uani 1 1 d . . . . .
C57B C 0.7736(2) -0.1633(2) 0.26167(13) 0.0333(8) Uani 1 1 d . . . . .
C58B C 0.7225(2) -0.1552(2) 0.22590(13) 0.0324(8) Uani 1 1 d . . . . .
C59B C 0.7569(2) -0.1422(3) 0.18775(14) 0.0357(9) Uani 1 1 d . . . . .
C60B C 0.8319(2) -0.1532(3) 0.19955(14) 0.0362(9) Uani 1 1 d . . . . .
C61B C 0.6544(2) -0.1288(3) 0.15167(15) 0.0434(10) Uani 1 1 d . . . . .
C62B C 0.6198(2) -0.1492(2) 0.18893(13) 0.0346(8) Uani 1 1 d . . . . .
C63B C 0.5479(2) -0.1539(3) 0.18623(14) 0.0372(9) Uani 1 1 d . . . . .
H63B H 0.525195 -0.171079 0.209601 0.045 Uiso 1 1 calc R U . . .
C64B C 0.5105(2) -0.1335(3) 0.14991(15) 0.0439(10) Uani 1 1 d . . . . .
H64B H 0.462703 -0.135553 0.148829 0.053 Uiso 1 1 calc R U . . .
C65B C 0.5452(3) -0.1093(4) 0.11379(17) 0.0596(15) Uani 1 1 d . . . . .
H65B H 0.520171 -0.092050 0.089609 0.072 Uiso 1 1 calc R U . . .
C66B C 0.6161(3) -0.1113(5) 0.11458(18) 0.0667(18) Uani 1 1 d . . . . .
H66B H 0.638320 -0.100646 0.089858 0.080 Uiso 1 1 calc R U . . .
C67B C 0.82700(19) 0.1357(2) 0.19910(13) 0.0331(8) Uani 1 1 d . . . . .
C68B C 0.87061(19) 0.1904(2) 0.18439(14) 0.0361(9) Uani 1 1 d . . . . .
H68B H 0.897791 0.219252 0.203485 0.043 Uiso 1 1 calc R U . . .
C69B C 0.8733(2) 0.2015(3) 0.14082(14) 0.0376(9) Uani 1 1 d . . . . .
H69B H 0.903346 0.237456 0.131009 0.045 Uiso 1 1 calc R U . . .
C70B C 0.8322(2) 0.1604(3) 0.11129(15) 0.0406(10) Uani 1 1 d . . . . .
C71B C 0.7894(2) 0.1056(3) 0.12724(14) 0.0385(9) Uani 1 1 d . . . . .
H71B H 0.761664 0.077197 0.108224 0.046 Uiso 1 1 calc R U . . .
C72B C 0.7869(2) 0.0921(3) 0.17048(15) 0.0388(9) Uani 1 1 d . . . . .
H72B H 0.758663 0.054231 0.180298 0.047 Uiso 1 1 calc R U . . .
C73B C 0.8297(2) 0.1746(3) 0.06352(15) 0.0474(11) Uani 1 1 d . . . . .
H73B H 0.782473 0.190106 0.055307 0.057 Uiso 1 1 calc R U . . .
C74B C 0.8754(3) 0.2358(4) 0.04898(18) 0.0568(13) Uani 1 1 d . . . . .
H74D H 0.922554 0.222819 0.056119 0.085 Uiso 1 1 calc R U . . .
H74E H 0.864542 0.282318 0.062822 0.085 Uiso 1 1 calc R U . . .
H74F H 0.868628 0.241824 0.018657 0.085 Uiso 1 1 calc R U . . .
C75B C 0.8431(4) 0.1020(4) 0.03819(19) 0.0646(15) Uani 1 1 d . . . . .
H75D H 0.839444 0.112958 0.008209 0.097 Uiso 1 1 calc R U . . .
H75E H 0.809769 0.064371 0.044609 0.097 Uiso 1 1 calc R U . . .
H75F H 0.888459 0.083557 0.045968 0.097 Uiso 1 1 calc R U . . .
C76B C 0.8805(10) -0.1631(13) 0.1344(8) 0.046(3) Uani 0.614(9) 1 d . U P B 1
C77B C 0.8709(8) -0.0998(10) 0.1121(5) 0.057(3) Uani 0.614(9) 1 d . U P B 1
H77B H 0.859567 -0.055758 0.126296 0.068 Uiso 0.614(9) 1 calc R U P B 1
C78B C 0.8772(6) -0.0973(7) 0.0690(4) 0.061(2) Uani 0.614(9) 1 d . U P B 1
H78B H 0.871518 -0.051845 0.054368 0.074 Uiso 0.614(9) 1 calc R U P B 1
C79B C 0.8920(7) -0.1629(7) 0.0472(3) 0.072(3) Uani 0.614(9) 1 d . U P B 1
C80B C 0.9030(9) -0.2277(8) 0.0681(4) 0.090(3) Uani 0.614(9) 1 d . U P B 1
H80B H 0.913169 -0.271408 0.053328 0.108 Uiso 0.614(9) 1 calc R U P B 1
C81B C 0.8990(9) -0.2293(9) 0.1118(4) 0.079(3) Uani 0.614(9) 1 d . U P B 1
H81B H 0.908532 -0.273900 0.126620 0.095 Uiso 0.614(9) 1 calc R U P B 1
C82B C 0.9116(9) -0.1529(13) -0.0023(8) 0.132(5) Uani 0.614(9) 1 d D U P B 1
H82B H 0.921160 -0.202614 -0.014352 0.159 Uiso 0.614(9) 1 calc R U P B 1
C83B C 0.9781(9) -0.1039(14) -0.0017(7) 0.156(7) Uani 0.614(9) 1 d D U P B 1
H83G H 0.968125 -0.053147 0.006786 0.233 Uiso 0.614(9) 1 d R U P B 1
H83H H 0.995105 -0.103447 -0.029774 0.233 Uiso 0.614(9) 1 d R U P B 1
H83I H 1.012295 -0.125237 0.018026 0.233 Uiso 0.614(9) 1 d R U P B 1
C84B C 0.8470(8) -0.1191(12) -0.0261(6) 0.116(5) Uani 0.614(9) 1 d D U P B 1
H84G H 0.807289 -0.148211 -0.019626 0.174 Uiso 0.614(9) 1 calc R U P B 1
H84H H 0.852454 -0.120338 -0.056250 0.174 Uiso 0.614(9) 1 calc R U P B 1
H84I H 0.840999 -0.067803 -0.017116 0.174 Uiso 0.614(9) 1 calc R U P B 1
C1A C 0.8442(10) -0.2418(11) 0.0664(5) 0.069(4) Uani 0.386(9) 1 d . U P B 2
H1A H 0.842726 -0.289243 0.053709 0.082 Uiso 0.386(9) 1 calc R U P B 2
C1C C 0.8286(11) -0.1802(12) 0.0411(6) 0.081(4) Uani 0.386(9) 1 d D U P B 2
C1D C 0.7959(12) -0.1173(15) -0.0250(8) 0.098(6) Uani 0.386(9) 1 d D U P B 2
H1DA H 0.756652 -0.109837 -0.008348 0.147 Uiso 0.386(9) 1 calc R U P B 2
H1DB H 0.780918 -0.134537 -0.052991 0.147 Uiso 0.386(9) 1 calc R U P B 2
H1DC H 0.820269 -0.070449 -0.027228 0.147 Uiso 0.386(9) 1 calc R U P B 2
C1E C 0.8440(12) -0.1770(15) -0.0032(9) 0.124(6) Uani 0.386(9) 1 d D U P B 2
H1E H 0.830628 -0.225919 -0.015635 0.148 Uiso 0.386(9) 1 calc R U P B 2
C1F C 0.8424(12) -0.1110(12) 0.0644(6) 0.069(4) Uani 0.386(9) 1 d . U P B 2
H1F H 0.841317 -0.066322 0.048763 0.083 Uiso 0.386(9) 1 calc R U P B 2
C1G C 0.872(2) -0.172(2) 0.1301(13) 0.048(4) Uani 0.386(9) 1 d . U P B 2
C1H C 0.8557(12) -0.1058(17) 0.1036(8) 0.054(4) Uani 0.386(9) 1 d . U P B 2
H1H H 0.855247 -0.058381 0.116319 0.065 Uiso 0.386(9) 1 calc R U P B 2
C1I C 0.8623(8) -0.2374(9) 0.1102(5) 0.048(3) Uani 0.386(9) 1 d . U P B 2
H1I H 0.867484 -0.281891 0.125826 0.058 Uiso 0.386(9) 1 calc R U P B 2
C1J C 0.9189(12) -0.163(3) -0.0140(12) 0.161(11) Uani 0.386(9) 1 d D U P B 2
H1JA H 0.934360 -0.115779 -0.002110 0.242 Uiso 0.386(9) 1 calc R U P B 2
H1JB H 0.921747 -0.162106 -0.044372 0.242 Uiso 0.386(9) 1 calc R U P B 2
H1JC H 0.947430 -0.203152 -0.002184 0.242 Uiso 0.386(9) 1 calc R U P B 2
O1W O 0.6256(3) 0.4629(4) 0.1365(2) 0.051(2) Uani 0.567(17) 1 d . . . . .
O2W O 0.8744(3) -0.0220(4) 0.3635(2) 0.053(3) Uani 0.532(17) 1 d . . . . .
N5 N 0.6157(5) 0.1032(6) 0.1110(4) 0.136(4) Uani 1 1 d . U . . .
C85 C 0.5904(5) 0.0835(4) 0.1448(3) 0.082(2) Uani 1 1 d . U . . .
C86 C 0.5651(4) 0.0635(4) 0.1858(2) 0.0721(19) Uani 1 1 d . U . . .
H86A H 0.519685 0.042635 0.181714 0.108 Uiso 1 1 calc R U . . .
H86B H 0.563595 0.107822 0.203352 0.108 Uiso 1 1 calc R U . . .
H86C H 0.595205 0.026841 0.199494 0.108 Uiso 1 1 calc R U . . .
N6 N 1.1216(4) -0.1589(4) 0.1090(4) 0.109(3) Uani 1 1 d . . . . .
C87 C 1.0981(4) -0.1468(4) 0.1431(3) 0.081(2) Uani 1 1 d . . . . .
C88 C 1.0717(3) -0.1285(4) 0.1841(2) 0.0695(17) Uani 1 1 d . . . . .
H88A H 1.026693 -0.106680 0.179863 0.104 Uiso 1 1 calc R U . . .
H88B H 1.101931 -0.093081 0.198806 0.104 Uiso 1 1 calc R U . . .
H88C H 1.068994 -0.173707 0.200829 0.104 Uiso 1 1 calc R U . . .
C83 C 0.5187(7) 0.4895(10) 0.5063(6) 0.072(4) Uani 0.448(6) 1 d D U P A 1
H83D H 0.481040 0.517653 0.493133 0.108 Uiso 0.448(6) 1 d R U P A 1
H83E H 0.522440 0.441803 0.492133 0.108 Uiso 0.448(6) 1 d R U P A 1
H83F H 0.510620 0.481163 0.535813 0.108 Uiso 0.448(6) 1 d R U P A 1
C84 C 0.6453(9) 0.4865(11) 0.5239(4) 0.092(5) Uani 0.448(6) 1 d D U P A 1
H84D H 0.637342 0.434018 0.517817 0.137 Uiso 0.448(6) 1 calc R U P A 1
H84E H 0.647288 0.494376 0.554169 0.137 Uiso 0.448(6) 1 calc R U P A 1
H84F H 0.688102 0.501742 0.512790 0.137 Uiso 0.448(6) 1 calc R U P A 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
O1 H1 0.8200 . ?
O1 C1 1.433(5) . ?
O2 H2 0.8200 . ?
O2 C4 1.449(5) . ?
O3 C7 1.200(5) . ?
O4 C55 1.190(5) . ?
O5 C12 1.220(5) . ?
N1 C59 1.299(6) . ?
N1 C61 1.393(6) . ?
N2 C58 1.305(5) . ?
N2 C62 1.386(6) . ?
N3 C9 1.410(5) . ?
N3 C12 1.380(5) . ?
N3 C67 1.442(5) . ?
N4 C60 1.281(5) . ?
N4 C76 1.464(14) . ?
N4 C76A 1.400(11) . ?
C1 C2 1.528(6) . ?
C1 C14 1.557(6) . ?
C1 C57 1.498(6) . ?
C2 C3 1.362(6) . ?
C2 C16 1.440(6) . ?
C3 C4 1.530(6) . ?
C3 C17 1.429(6) . ?
C4 C5 1.553(6) . ?
C4 C56 1.516(6) . ?
C5 C6 1.371(6) . ?
C5 C18 1.459(6) . ?
C6 C7 1.532(5) . ?
C6 C19 1.441(6) . ?
C7 C8 1.506(6) . ?
C8 C9 1.390(6) . ?
C8 C20 1.414(5) . ?
C9 C21 1.448(6) . ?
C10 C11 1.389(6) . ?
C10 C12 1.483(6) . ?
C10 C22 1.444(5) . ?
C11 C23 1.403(6) . ?
C11 C55 1.518(6) . ?
C13 C14 1.388(6) . ?
C13 C24 1.452(6) . ?
C13 C55 1.529(6) . ?
C14 C15 1.472(6) . ?
C15 C16 1.439(6) . ?
C15 C26 1.372(6) . ?
C16 C27 1.408(6) . ?
C17 C18 1.451(6) . ?
C17 C28 1.381(6) . ?
C18 C29 1.396(6) . ?
C19 C20 1.442(6) . ?
C19 C30 1.394(6) . ?
C20 C31 1.387(6) . ?
C21 C22 1.453(5) . ?
C21 C54 1.413(5) . ?
C22 C46 1.401(6) . ?
C23 C24 1.429(6) . ?
C23 C45 1.390(6) . ?
C24 C25 1.395(6) . ?
C25 C26 1.440(7) . ?
C25 C43 1.453(6) . ?
C26 C41 1.453(6) . ?
C27 C28 1.454(6) . ?
C27 C42 1.432(7) . ?
C28 C36 1.445(7) . ?
C29 C30 1.431(7) . ?
C29 C35 1.451(6) . ?
C30 C33 1.444(6) . ?
C31 C32 1.447(6) . ?
C31 C54 1.433(6) . ?
C32 C33 1.385(7) . ?
C32 C51 1.434(6) . ?
C33 C34 1.458(6) . ?
C34 C35 1.450(7) . ?
C34 C50 1.401(6) . ?
C35 C36 1.382(7) . ?
C36 C37 1.455(6) . ?
C37 C38 1.375(7) . ?
C37 C42 1.461(6) . ?
C38 C39 1.454(6) . ?
C38 C50 1.426(7) . ?
C39 C40 1.411(6) . ?
C39 C48 1.437(7) . ?
C40 C41 1.423(7) . ?
C40 C43 1.449(6) . ?
C41 C42 1.402(6) . ?
C43 C44 1.392(7) . ?
C44 C45 1.454(6) . ?
C44 C47 1.428(6) . ?
C45 C46 1.446(6) . ?
C46 C53 1.450(5) . ?
C47 C48 1.407(6) . ?
C47 C53 1.442(6) . ?
C48 C49 1.441(6) . ?
C49 C50 1.464(7) . ?
C49 C51 1.397(7) . ?
C51 C52 1.443(6) . ?
C52 C53 1.383(6) . ?
C52 C54 1.444(6) . ?
C56 C57 1.363(6) . ?
C56 C60 1.479(6) . ?
C57 C58 1.466(6) . ?
C58 C59 1.445(6) . ?
C59 C60 1.502(5) . ?
C61 C62 1.418(7) . ?
C61 C66 1.414(7) . ?
C62 C63 1.412(6) . ?
C63 H63 0.9300 . ?
C63 C64 1.373(7) . ?
C64 H64 0.9300 . ?
C64 C65 1.405(8) . ?
C65 H65 0.9300 . ?
C65 C66 1.379(7) . ?
C66 H66 0.9300 . ?
C67 C68 1.397(6) . ?
C67 C72 1.397(6) . ?
C68 H68 0.9300 . ?
C68 C69 1.373(6) . ?
C69 H69 0.9300 . ?
C69 C70 1.403(6) . ?
C70 C71 1.391(7) . ?
C70 C73 1.540(7) . ?
C71 H71 0.9300 . ?
C71 C72 1.386(6) . ?
C72 H72 0.9300 . ?
C73 H73 0.9800 . ?
C73 C74 1.489(8) . ?
C73 C75 1.500(7) . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C76 C77 1.345(17) . ?
C76 C81 1.406(16) . ?
C77 H77 0.9300 . ?
C77 C78 1.398(14) . ?
C78 H78 0.9300 . ?
C78 C79 1.343(15) . ?
C79 C80 1.441(17) . ?
C79 C82 1.533(14) . ?
C80 H80 0.9300 . ?
C80 C81 1.370(15) . ?
C81 H81 0.9300 . ?
C82 H82 0.9800 . ?
C82 C83 1.544(9) . ?
C82 C84 1.536(10) . ?
C76A C77A 1.452(16) . ?
C76A C81A 1.360(15) . ?
C77A H77A 0.9300 . ?
C77A C78A 1.358(15) . ?
C78A H78A 0.9300 . ?
C78A C79A 1.360(16) . ?
C79A C80A 1.376(16) . ?
C79A C82A 1.503(17) . ?
C80A H80A 0.9300 . ?
C80A C81A 1.385(17) . ?
C81A H81A 0.9300 . ?
C82A H82A 0.9800 . ?
C82A C83A 1.52(2) . ?
C82A C84A 1.569(19) . ?
C83A H83A 0.9600 . ?
C83A H83B 0.9600 . ?
C83A H83C 0.9600 . ?
C84A H84A 0.9600 . ?
C84A H84B 0.9600 . ?
C84A H84C 0.9600 . ?
O1B H1B 0.8200 . ?
O1B C1B 1.429(5) . ?
O2B H2B 0.8200 . ?
O2B C4B 1.419(5) . ?
O3B C7B 1.205(5) . ?
O4B C55B 1.199(5) . ?
O5B C12B 1.226(5) . ?
N1B C59B 1.291(6) . ?
N1B C61B 1.380(6) . ?
N2B C58B 1.321(5) . ?
N2B C62B 1.369(5) . ?
N3B C9B 1.409(5) . ?
N3B C12B 1.400(5) . ?
N3B C67B 1.444(6) . ?
N4B C60B 1.289(5) . ?
N4B C76B 1.33(3) . ?
N4B C1G 1.47(4) . ?
C1B C2B 1.529(6) . ?
C1B C14B 1.559(6) . ?
C1B C57B 1.520(6) . ?
C2B C3B 1.353(6) . ?
C2B C16B 1.447(6) . ?
C3B C4B 1.525(6) . ?
C3B C17B 1.423(6) . ?
C4B C5B 1.573(6) . ?
C4B C56B 1.514(6) . ?
C5B C6B 1.379(7) . ?
C5B C18B 1.451(6) . ?
C6B C7B 1.520(6) . ?
C6B C19B 1.450(6) . ?
C7B C8B 1.507(6) . ?
C8B C9B 1.395(6) . ?
C8B C20B 1.433(6) . ?
C9B C21B 1.454(6) . ?
C10B C11B 1.365(6) . ?
C10B C12B 1.468(6) . ?
C10B C22B 1.453(5) . ?
C11B C23B 1.411(6) . ?
C11B C55B 1.531(6) . ?
C13B C14B 1.379(6) . ?
C13B C24B 1.449(6) . ?
C13B C55B 1.529(6) . ?
C14B C15B 1.466(6) . ?
C15B C16B 1.444(6) . ?
C15B C26B 1.379(7) . ?
C16B C27B 1.380(6) . ?
C17B C18B 1.447(6) . ?
C17B C28B 1.386(7) . ?
C18B C29B 1.399(7) . ?
C19B C20B 1.434(6) . ?
C19B C30B 1.396(6) . ?
C20B C31B 1.389(6) . ?
C21B C22B 1.456(6) . ?
C21B C54B 1.411(6) . ?
C22B C46B 1.399(6) . ?
C23B C24B 1.449(6) . ?
C23B C45B 1.386(6) . ?
C24B C25B 1.364(6) . ?
C25B C26B 1.435(6) . ?
C25B C43B 1.455(6) . ?
C26B C41B 1.459(6) . ?
C27B C28B 1.455(6) . ?
C27B C42B 1.453(8) . ?
C28B C36B 1.416(7) . ?
C29B C30B 1.416(7) . ?
C29B C35B 1.439(7) . ?
C30B C33B 1.432(7) . ?
C31B C32B 1.436(6) . ?
C31B C54B 1.440(6) . ?
C32B C33B 1.400(7) . ?
C32B C51B 1.444(7) . ?
C33B C34B 1.443(7) . ?
C34B C35B 1.448(8) . ?
C34B C50B 1.400(7) . ?
C35B C36B 1.405(7) . ?
C36B C37B 1.448(7) . ?
C37B C38B 1.388(8) . ?
C37B C42B 1.457(7) . ?
C38B C39B 1.460(7) . ?
C38B C50B 1.445(7) . ?
C39B C40B 1.400(6) . ?
C39B C48B 1.441(8) . ?
C40B C41B 1.455(7) . ?
C40B C43B 1.447(6) . ?
C41B C42B 1.375(7) . ?
C43B C44B 1.370(7) . ?
C44B C45B 1.442(6) . ?
C44B C47B 1.464(6) . ?
C45B C46B 1.437(6) . ?
C46B C53B 1.439(6) . ?
C47B C48B 1.402(6) . ?
C47B C53B 1.437(7) . ?
C48B C49B 1.459(6) . ?
C49B C50B 1.447(7) . ?
C49B C51B 1.394(7) . ?
C51B C52B 1.450(6) . ?
C52B C53B 1.386(6) . ?
C52B C54B 1.445(6) . ?
C56B C57B 1.356(5) . ?
C56B C60B 1.473(6) . ?
C57B C58B 1.464(6) . ?
C58B C59B 1.425(6) . ?
C59B C60B 1.498(6) . ?
C61B C62B 1.431(6) . ?
C61B C66B 1.383(7) . ?
C62B C63B 1.400(6) . ?
C63B H63B 0.9300 . ?
C63B C64B 1.366(6) . ?
C64B H64B 0.9300 . ?
C64B C65B 1.420(7) . ?
C65B H65B 0.9300 . ?
C65B C66B 1.379(7) . ?
C66B H66B 0.9300 . ?
C67B C68B 1.384(6) . ?
C67B C72B 1.391(6) . ?
C68B H68B 0.9300 . ?
C68B C69B 1.386(6) . ?
C69B H69B 0.9300 . ?
C69B C70B 1.393(7) . ?
C70B C71B 1.391(7) . ?
C70B C73B 1.519(7) . ?
C71B H71B 0.9300 . ?
C71B C72B 1.383(6) . ?
C72B H72B 0.9300 . ?
C73B H73B 0.9800 . ?
C73B C74B 1.492(8) . ?
C73B C75B 1.541(8) . ?
C74B H74D 0.9600 . ?
C74B H74E 0.9600 . ?
C74B H74F 0.9600 . ?
C75B H75D 0.9600 . ?
C75B H75E 0.9600 . ?
C75B H75F 0.9600 . ?
C76B C77B 1.33(3) . ?
C76B C81B 1.43(3) . ?
C77B H77B 0.9300 . ?
C77B C78B 1.368(19) . ?
C78B H78B 0.9300 . ?
C78B C79B 1.388(17) . ?
C79B C80B 1.332(18) . ?
C79B C82B 1.63(3) . ?
C80B H80B 0.9300 . ?
C80B C81B 1.379(18) . ?
C81B H81B 0.9300 . ?
C82B H82B 0.9800 . ?
C82B C83B 1.558(10) . ?
C82B C84B 1.546(10) . ?
C83B H83G 0.9603 . ?
C83B H83H 0.9598 . ?
C83B H83I 0.9599 . ?
C84B H84G 0.9600 . ?
C84B H84H 0.9600 . ?
C84B H84I 0.9600 . ?
C1A H1A 0.9300 . ?
C1A C1C 1.37(3) . ?
C1A C1I 1.40(2) . ?
C1C C1E 1.44(3) . ?
C1C C1F 1.44(3) . ?
C1D H1DA 0.9600 . ?
C1D H1DB 0.9600 . ?
C1D H1DC 0.9600 . ?
C1D C1E 1.546(10) . ?
C1E H1E 0.9800 . ?
C1E C1J 1.536(10) . ?
C1F H1F 0.9300 . ?
C1F C1H 1.25(3) . ?
C1G C1H 1.47(5) . ?
C1G C1I 1.32(4) . ?
C1H H1H 0.9300 . ?
C1I H1I 0.9300 . ?
C1J H1JA 0.9600 . ?
C1J H1JB 0.9600 . ?
C1J H1JC 0.9600 . ?
N5 C85 1.248(14) . ?
C85 C86 1.448(13) . ?
C86 H86A 0.9600 . ?
C86 H86B 0.9600 . ?
C86 H86C 0.9600 . ?
N6 C87 1.207(12) . ?
C87 C88 1.450(12) . ?
C88 H88A 0.9600 . ?
C88 H88B 0.9600 . ?
C88 H88C 0.9600 . ?
C83 C83 0.89(3) 3_666 ?
C83 H83D 0.9598 . ?
C83 H83E 0.9601 . ?
C83 H83F 0.9599 . ?
C84 H84D 0.9600 . ?
C84 H84E 0.9600 . ?
C84 H84F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O1 H1 109.5 . . ?
C4 O2 H2 109.5 . . ?
C59 N1 C61 113.9(4) . . ?
C58 N2 C62 113.7(4) . . ?
C9 N3 C67 121.2(3) . . ?
C12 N3 C9 119.4(3) . . ?
C12 N3 C67 118.8(3) . . ?
C60 N4 C76 123.5(6) . . ?
C60 N4 C76A 121.6(5) . . ?
O1 C1 C2 109.3(3) . . ?
O1 C1 C14 106.6(3) . . ?
O1 C1 C57 108.7(3) . . ?
C2 C1 C14 99.9(3) . . ?
C57 C1 C2 108.6(3) . . ?
C57 C1 C14 123.0(4) . . ?
C3 C2 C1 125.1(4) . . ?
C3 C2 C16 119.4(4) . . ?
C16 C2 C1 109.2(3) . . ?
C2 C3 C4 125.5(4) . . ?
C2 C3 C17 119.8(4) . . ?
C17 C3 C4 109.0(4) . . ?
O2 C4 C3 107.1(3) . . ?
O2 C4 C5 108.3(3) . . ?
O2 C4 C56 109.1(3) . . ?
C3 C4 C5 100.3(3) . . ?
C56 C4 C3 108.9(3) . . ?
C56 C4 C5 122.0(3) . . ?
C6 C5 C4 134.0(4) . . ?
C6 C5 C18 117.8(4) . . ?
C18 C5 C4 105.7(4) . . ?
C5 C6 C7 128.7(3) . . ?
C5 C6 C19 119.8(4) . . ?
C19 C6 C7 105.6(3) . . ?
O3 C7 C6 127.0(4) . . ?
O3 C7 C8 127.3(4) . . ?
C8 C7 C6 105.2(3) . . ?
C9 C8 C7 124.0(3) . . ?
C9 C8 C20 119.6(4) . . ?
C20 C8 C7 107.9(3) . . ?
N3 C9 C21 119.1(3) . . ?
C8 C9 N3 120.1(4) . . ?
C8 C9 C21 119.3(3) . . ?
C11 C10 C12 122.2(4) . . ?
C11 C10 C22 118.7(4) . . ?
C22 C10 C12 117.5(4) . . ?
C10 C11 C23 120.0(4) . . ?
C10 C11 C55 123.0(4) . . ?
C23 C11 C55 108.9(3) . . ?
O5 C12 N3 123.6(4) . . ?
O5 C12 C10 121.6(3) . . ?
N3 C12 C10 114.8(3) . . ?
C14 C13 C24 119.0(4) . . ?
C14 C13 C55 129.4(4) . . ?
C24 C13 C55 106.9(3) . . ?
C13 C14 C1 134.2(4) . . ?
C13 C14 C15 117.3(4) . . ?
C15 C14 C1 106.5(3) . . ?
C16 C15 C14 108.4(3) . . ?
C26 C15 C14 123.7(4) . . ?
C26 C15 C16 119.1(4) . . ?
C15 C16 C2 108.4(3) . . ?
C27 C16 C2 121.1(4) . . ?
C27 C16 C15 119.6(4) . . ?
C3 C17 C18 107.6(4) . . ?
C28 C17 C3 122.4(4) . . ?
C28 C17 C18 119.9(4) . . ?
C17 C18 C5 109.3(4) . . ?
C29 C18 C5 122.3(4) . . ?
C29 C18 C17 118.9(4) . . ?
C20 C19 C6 109.8(3) . . ?
C30 C19 C6 122.7(4) . . ?
C30 C19 C20 119.2(4) . . ?
C8 C20 C19 109.9(4) . . ?
C31 C20 C8 122.3(4) . . ?
C31 C20 C19 120.2(4) . . ?
C9 C21 C22 116.3(3) . . ?
C54 C21 C9 118.2(4) . . ?
C54 C21 C22 117.7(4) . . ?
C10 C22 C21 115.0(4) . . ?
C46 C22 C10 118.5(4) . . ?
C46 C22 C21 119.0(3) . . ?
C11 C23 C24 110.4(4) . . ?
C45 C23 C11 122.2(4) . . ?
C45 C23 C24 120.2(4) . . ?
C23 C24 C13 108.6(3) . . ?
C25 C24 C13 122.5(4) . . ?
C25 C24 C23 120.5(4) . . ?
C24 C25 C26 118.9(4) . . ?
C24 C25 C43 119.3(4) . . ?
C26 C25 C43 109.0(4) . . ?
C15 C26 C25 118.5(4) . . ?
C15 C26 C41 122.5(4) . . ?
C25 C26 C41 106.6(4) . . ?
C16 C27 C28 118.5(4) . . ?
C16 C27 C42 120.3(4) . . ?
C42 C27 C28 108.5(4) . . ?
C17 C28 C27 118.2(4) . . ?
C17 C28 C36 121.3(4) . . ?
C36 C28 C27 107.4(4) . . ?
C18 C29 C30 119.4(4) . . ?
C18 C29 C35 120.5(4) . . ?
C30 C29 C35 108.5(4) . . ?
C19 C30 C29 117.9(4) . . ?
C19 C30 C33 120.2(4) . . ?
C29 C30 C33 108.8(4) . . ?
C20 C31 C32 120.6(4) . . ?
C20 C31 C54 117.5(3) . . ?
C54 C31 C32 108.1(4) . . ?
C33 C32 C31 119.1(4) . . ?
C33 C32 C51 120.0(4) . . ?
C51 C32 C31 108.5(4) . . ?
C30 C33 C34 107.1(4) . . ?
C32 C33 C30 120.5(4) . . ?
C32 C33 C34 120.2(4) . . ?
C35 C34 C33 108.3(4) . . ?
C50 C34 C33 120.3(4) . . ?
C50 C34 C35 119.1(4) . . ?
C34 C35 C29 107.2(4) . . ?
C36 C35 C29 120.1(4) . . ?
C36 C35 C34 120.5(4) . . ?
C28 C36 C37 108.8(4) . . ?
C35 C36 C28 119.2(4) . . ?
C35 C36 C37 119.4(5) . . ?
C36 C37 C42 106.8(4) . . ?
C38 C37 C36 120.2(4) . . ?
C38 C37 C42 120.5(4) . . ?
C37 C38 C39 120.9(4) . . ?
C37 C38 C50 120.5(4) . . ?
C50 C38 C39 107.9(4) . . ?
C40 C39 C38 118.3(4) . . ?
C40 C39 C48 120.8(4) . . ?
C48 C39 C38 108.2(4) . . ?
C39 C40 C41 120.8(4) . . ?
C39 C40 C43 118.5(4) . . ?
C41 C40 C43 108.2(4) . . ?
C40 C41 C26 109.2(4) . . ?
C42 C41 C26 117.7(4) . . ?
C42 C41 C40 120.8(4) . . ?
C27 C42 C37 108.5(4) . . ?
C41 C42 C27 120.5(4) . . ?
C41 C42 C37 118.6(5) . . ?
C40 C43 C25 107.0(4) . . ?
C44 C43 C25 120.5(4) . . ?
C44 C43 C40 120.1(4) . . ?
C43 C44 C45 119.1(4) . . ?
C43 C44 C47 121.4(4) . . ?
C47 C44 C45 107.2(4) . . ?
C23 C45 C44 120.3(4) . . ?
C23 C45 C46 116.9(4) . . ?
C46 C45 C44 108.9(3) . . ?
C22 C46 C45 120.8(4) . . ?
C22 C46 C53 122.4(4) . . ?
C45 C46 C53 106.7(4) . . ?
C44 C47 C53 108.8(4) . . ?
C48 C47 C44 119.1(4) . . ?
C48 C47 C53 119.3(4) . . ?
C39 C48 C49 108.2(4) . . ?
C47 C48 C39 120.1(4) . . ?
C47 C48 C49 119.6(4) . . ?
C48 C49 C50 107.5(4) . . ?
C51 C49 C48 120.3(4) . . ?
C51 C49 C50 120.1(4) . . ?
C34 C50 C38 120.3(4) . . ?
C34 C50 C49 118.7(4) . . ?
C38 C50 C49 108.2(4) . . ?
C32 C51 C52 107.1(4) . . ?
C49 C51 C32 120.7(4) . . ?
C49 C51 C52 120.1(4) . . ?
C51 C52 C54 108.8(4) . . ?
C53 C52 C51 119.6(4) . . ?
C53 C52 C54 119.4(3) . . ?
C47 C53 C46 108.4(4) . . ?
C52 C53 C46 118.8(4) . . ?
C52 C53 C47 121.1(4) . . ?
C21 C54 C31 121.1(4) . . ?
C21 C54 C52 122.6(4) . . ?
C31 C54 C52 107.4(4) . . ?
O4 C55 C11 128.1(4) . . ?
O4 C55 C13 128.3(4) . . ?
C11 C55 C13 103.0(3) . . ?
C57 C56 C4 124.6(4) . . ?
C57 C56 C60 111.0(3) . . ?
C60 C56 C4 122.6(3) . . ?
C56 C57 C1 127.1(4) . . ?
C56 C57 C58 107.9(4) . . ?
C58 C57 C1 123.1(3) . . ?
N2 C58 C57 126.6(4) . . ?
N2 C58 C59 124.1(4) . . ?
C59 C58 C57 109.3(3) . . ?
N1 C59 C58 123.4(4) . . ?
N1 C59 C60 131.0(4) . . ?
C58 C59 C60 105.4(3) . . ?
N4 C60 C56 120.7(4) . . ?
N4 C60 C59 133.0(4) . . ?
C56 C60 C59 105.2(3) . . ?
N1 C61 C62 122.1(4) . . ?
N1 C61 C66 118.4(4) . . ?
C66 C61 C62 119.5(4) . . ?
N2 C62 C61 121.9(4) . . ?
N2 C62 C63 118.5(4) . . ?
C63 C62 C61 119.5(4) . . ?
C62 C63 H63 120.2 . . ?
C64 C63 C62 119.6(4) . . ?
C64 C63 H63 120.2 . . ?
C63 C64 H64 119.4 . . ?
C63 C64 C65 121.1(4) . . ?
C65 C64 H64 119.4 . . ?
C64 C65 H65 119.8 . . ?
C66 C65 C64 120.3(5) . . ?
C66 C65 H65 119.8 . . ?
C61 C66 H66 120.1 . . ?
C65 C66 C61 119.7(5) . . ?
C65 C66 H66 120.1 . . ?
C68 C67 N3 119.8(4) . . ?
C72 C67 N3 120.4(4) . . ?
C72 C67 C68 119.7(4) . . ?
C67 C68 H68 120.1 . . ?
C69 C68 C67 119.9(4) . . ?
C69 C68 H68 120.1 . . ?
C68 C69 H69 119.2 . . ?
C68 C69 C70 121.5(4) . . ?
C70 C69 H69 119.2 . . ?
C69 C70 C73 118.5(4) . . ?
C71 C70 C69 117.8(4) . . ?
C71 C70 C73 123.7(4) . . ?
C70 C71 H71 119.2 . . ?
C72 C71 C70 121.7(4) . . ?
C72 C71 H71 119.2 . . ?
C67 C72 H72 120.3 . . ?
C71 C72 C67 119.4(4) . . ?
C71 C72 H72 120.3 . . ?
C70 C73 H73 106.4 . . ?
C74 C73 C70 111.6(4) . . ?
C74 C73 H73 106.4 . . ?
C74 C73 C75 112.4(5) . . ?
C75 C73 C70 113.3(4) . . ?
C75 C73 H73 106.4 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C77 C76 N4 125.9(10) . . ?
C77 C76 C81 120.2(12) . . ?
C81 C76 N4 113.8(10) . . ?
C76 C77 H77 120.5 . . ?
C76 C77 C78 119.0(10) . . ?
C78 C77 H77 120.5 . . ?
C77 C78 H78 118.0 . . ?
C79 C78 C77 123.9(10) . . ?
C79 C78 H78 118.0 . . ?
C78 C79 C80 116.4(9) . . ?
C78 C79 C82 126.4(10) . . ?
C80 C79 C82 116.9(9) . . ?
C79 C80 H80 119.8 . . ?
C81 C80 C79 120.4(10) . . ?
C81 C80 H80 119.8 . . ?
C76 C81 H81 120.1 . . ?
C80 C81 C76 119.9(11) . . ?
C80 C81 H81 120.1 . . ?
C79 C82 H82 109.5 . . ?
C79 C82 C83 111.3(10) . . ?
C79 C82 C84 108.8(9) . . ?
C83 C82 H82 109.5 . . ?
C84 C82 H82 109.5 . . ?
C84 C82 C83 108.3(12) . . ?
N4 C76A C77A 116.9(9) . . ?
C81A C76A N4 124.2(11) . . ?
C81A C76A C77A 118.9(10) . . ?
C76A C77A H77A 120.7 . . ?
C78A C77A C76A 118.6(9) . . ?
C78A C77A H77A 120.7 . . ?
C77A C78A H78A 118.5 . . ?
C77A C78A C79A 123.1(10) . . ?
C79A C78A H78A 118.5 . . ?
C78A C79A C80A 117.2(10) . . ?
C78A C79A C82A 120.9(11) . . ?
C80A C79A C82A 121.9(11) . . ?
C79A C80A H80A 118.3 . . ?
C79A C80A C81A 123.3(11) . . ?
C81A C80A H80A 118.3 . . ?
C76A C81A C80A 118.8(12) . . ?
C76A C81A H81A 120.6 . . ?
C80A C81A H81A 120.6 . . ?
C79A C82A H82A 110.7 . . ?
C79A C82A C83A 109.6(14) . . ?
C79A C82A C84A 110.1(11) . . ?
C83A C82A H82A 110.7 . . ?
C83A C82A C84A 104.8(13) . . ?
C84A C82A H82A 110.7 . . ?
C82A C83A H83A 109.5 . . ?
C82A C83A H83B 109.5 . . ?
C82A C83A H83C 109.5 . . ?
H83A C83A H83B 109.5 . . ?
H83A C83A H83C 109.5 . . ?
H83B C83A H83C 109.5 . . ?
C82A C84A H84A 109.5 . . ?
C82A C84A H84B 109.5 . . ?
C82A C84A H84C 109.5 . . ?
H84A C84A H84B 109.5 . . ?
H84A C84A H84C 109.5 . . ?
H84B C84A H84C 109.5 . . ?
C1B O1B H1B 109.5 . . ?
C4B O2B H2B 109.5 . . ?
C59B N1B C61B 114.7(4) . . ?
C58B N2B C62B 114.0(3) . . ?
C9B N3B C67B 121.9(3) . . ?
C12B N3B C9B 118.7(3) . . ?
C12B N3B C67B 118.7(3) . . ?
C60B N4B C76B 124.1(10) . . ?
C60B N4B C1G 119.8(17) . . ?
O1B C1B C2B 109.2(3) . . ?
O1B C1B C14B 108.5(3) . . ?
O1B C1B C57B 108.3(3) . . ?
C2B C1B C14B 99.9(3) . . ?
C57B C1B C2B 107.4(3) . . ?
C57B C1B C14B 122.8(4) . . ?
C3B C2B C1B 126.4(4) . . ?
C3B C2B C16B 118.6(4) . . ?
C16B C2B C1B 108.9(3) . . ?
C2B C3B C4B 125.3(4) . . ?
C2B C3B C17B 120.3(4) . . ?
C17B C3B C4B 108.9(4) . . ?
O2B C4B C3B 109.2(4) . . ?
O2B C4B C5B 108.6(3) . . ?
O2B C4B C56B 110.0(4) . . ?
C3B C4B C5B 99.7(3) . . ?
C56B C4B C3B 108.6(3) . . ?
C56B C4B C5B 120.0(4) . . ?
C6B C5B C4B 134.3(4) . . ?
C6B C5B C18B 118.5(4) . . ?
C18B C5B C4B 104.9(4) . . ?
C5B C6B C7B 129.3(4) . . ?
C5B C6B C19B 118.9(4) . . ?
C19B C6B C7B 106.7(4) . . ?
O3B C7B C6B 127.7(4) . . ?
O3B C7B C8B 126.8(4) . . ?
C8B C7B C6B 104.7(3) . . ?
C9B C8B C7B 124.0(3) . . ?
C9B C8B C20B 120.3(4) . . ?
C20B C8B C7B 107.7(3) . . ?
N3B C9B C21B 119.5(4) . . ?
C8B C9B N3B 120.2(4) . . ?
C8B C9B C21B 118.7(4) . . ?
C11B C10B C12B 121.8(4) . . ?
C11B C10B C22B 118.3(4) . . ?
C22B C10B C12B 118.6(4) . . ?
C10B C11B C23B 121.2(4) . . ?
C10B C11B C55B 122.9(4) . . ?
C23B C11B C55B 107.3(4) . . ?
O5B C12B N3B 122.2(4) . . ?
O5B C12B C10B 123.2(4) . . ?
N3B C12B C10B 114.7(3) . . ?
C14B C13B C24B 118.7(4) . . ?
C14B C13B C55B 130.0(4) . . ?
C24B C13B C55B 106.6(4) . . ?
C13B C14B C1B 134.3(4) . . ?
C13B C14B C15B 117.6(4) . . ?
C15B C14B C1B 106.2(4) . . ?
C16B C15B C14B 108.7(4) . . ?
C26B C15B C14B 122.3(4) . . ?
C26B C15B C16B 119.6(4) . . ?
C15B C16B C2B 108.1(4) . . ?
C27B C16B C2B 122.0(4) . . ?
C27B C16B C15B 120.4(4) . . ?
C3B C17B C18B 107.9(4) . . ?
C28B C17B C3B 122.0(4) . . ?
C28B C17B C18B 119.9(4) . . ?
C17B C18B C5B 109.5(4) . . ?
C29B C18B C5B 122.1(4) . . ?
C29B C18B C17B 118.6(4) . . ?
C20B C19B C6B 109.0(3) . . ?
C30B C19B C6B 122.4(4) . . ?
C30B C19B C20B 119.5(4) . . ?
C8B C20B C19B 109.9(4) . . ?
C31B C20B C8B 121.2(4) . . ?
C31B C20B C19B 120.4(4) . . ?
C9B C21B C22B 116.6(4) . . ?
C54B C21B C9B 118.4(4) . . ?
C54B C21B C22B 117.4(4) . . ?
C10B C22B C21B 114.0(4) . . ?
C46B C22B C10B 118.9(4) . . ?
C46B C22B C21B 119.9(4) . . ?
C11B C23B C24B 110.8(4) . . ?
C45B C23B C11B 121.0(4) . . ?
C45B C23B C24B 119.6(4) . . ?
C13B C24B C23B 108.7(4) . . ?
C25B C24B C13B 123.8(4) . . ?
C25B C24B C23B 120.0(4) . . ?
C24B C25B C26B 117.9(4) . . ?
C24B C25B C43B 120.3(4) . . ?
C26B C25B C43B 109.0(4) . . ?
C15B C26B C25B 119.6(4) . . ?
C15B C26B C41B 120.2(4) . . ?
C25B C26B C41B 108.3(4) . . ?
C16B C27B C28B 118.3(4) . . ?
C16B C27B C42B 119.8(4) . . ?
C42B C27B C28B 107.3(4) . . ?
C17B C28B C27B 118.1(4) . . ?
C17B C28B C36B 121.3(4) . . ?
C36B C28B C27B 108.4(4) . . ?
C18B C29B C30B 119.4(4) . . ?
C18B C29B C35B 121.3(4) . . ?
C30B C29B C35B 107.9(4) . . ?
C19B C30B C29B 118.7(4) . . ?
C19B C30B C33B 120.0(4) . . ?
C29B C30B C33B 109.5(4) . . ?
C20B C31B C32B 120.4(4) . . ?
C20B C31B C54B 117.9(4) . . ?
C32B C31B C54B 109.0(4) . . ?
C31B C32B C51B 108.0(4) . . ?
C33B C32B C31B 119.0(4) . . ?
C33B C32B C51B 119.7(4) . . ?
C30B C33B C34B 107.0(5) . . ?
C32B C33B C30B 120.5(4) . . ?
C32B C33B C34B 120.0(4) . . ?
C33B C34B C35B 108.0(4) . . ?
C50B C34B C33B 120.4(5) . . ?
C50B C34B C35B 119.8(5) . . ?
C29B C35B C34B 107.5(4) . . ?
C36B C35B C29B 118.7(4) . . ?
C36B C35B C34B 120.8(4) . . ?
C28B C36B C37B 109.4(4) . . ?
C35B C36B C28B 120.1(4) . . ?
C35B C36B C37B 118.4(5) . . ?
C36B C37B C42B 106.9(4) . . ?
C38B C37B C36B 121.2(5) . . ?
C38B C37B C42B 119.5(4) . . ?
C37B C38B C39B 120.7(4) . . ?
C37B C38B C50B 120.1(4) . . ?
C50B C38B C39B 108.1(5) . . ?
C40B C39B C38B 119.2(5) . . ?
C40B C39B C48B 120.0(4) . . ?
C48B C39B C38B 107.4(4) . . ?
C39B C40B C41B 119.6(4) . . ?
C39B C40B C43B 119.3(4) . . ?
C43B C40B C41B 109.4(4) . . ?
C40B C41B C26B 106.7(4) . . ?
C42B C41B C26B 119.7(4) . . ?
C42B C41B C40B 120.9(4) . . ?
C27B C42B C37B 108.0(4) . . ?
C41B C42B C27B 120.0(4) . . ?
C41B C42B C37B 120.0(5) . . ?
C40B C43B C25B 106.6(4) . . ?
C44B C43B C25B 119.6(4) . . ?
C44B C43B C40B 120.9(4) . . ?
C43B C44B C45B 120.4(4) . . ?
C43B C44B C47B 120.7(4) . . ?
C45B C44B C47B 107.2(4) . . ?
C23B C45B C44B 119.8(4) . . ?
C23B C45B C46B 118.1(4) . . ?
C46B C45B C44B 109.0(3) . . ?
C22B C46B C45B 120.1(4) . . ?
C22B C46B C53B 121.9(4) . . ?
C45B C46B C53B 107.3(4) . . ?
C48B C47B C44B 118.3(4) . . ?
C48B C47B C53B 120.7(4) . . ?
C53B C47B C44B 107.2(4) . . ?
C39B C48B C49B 108.8(4) . . ?
C47B C48B C39B 120.8(4) . . ?
C47B C48B C49B 118.6(4) . . ?
C50B C49B C48B 107.2(4) . . ?
C51B C49B C48B 120.2(4) . . ?
C51B C49B C50B 120.5(4) . . ?
C34B C50B C38B 119.7(5) . . ?
C34B C50B C49B 119.3(4) . . ?
C38B C50B C49B 108.6(4) . . ?
C32B C51B C52B 107.4(4) . . ?
C49B C51B C32B 120.1(5) . . ?
C49B C51B C52B 120.3(4) . . ?
C53B C52B C51B 119.5(4) . . ?
C53B C52B C54B 120.1(4) . . ?
C54B C52B C51B 108.5(4) . . ?
C47B C53B C46B 109.3(4) . . ?
C52B C53B C46B 118.8(4) . . ?
C52B C53B C47B 120.7(4) . . ?
C21B C54B C31B 121.3(4) . . ?
C21B C54B C52B 121.9(4) . . ?
C31B C54B C52B 107.1(4) . . ?
O4B C55B C11B 127.1(4) . . ?
O4B C55B C13B 127.8(4) . . ?
C13B C55B C11B 104.4(3) . . ?
C57B C56B C4B 125.6(4) . . ?
C57B C56B C60B 110.2(4) . . ?
C60B C56B C4B 122.2(3) . . ?
C56B C57B C1B 126.6(4) . . ?
C56B C57B C58B 108.6(4) . . ?
C58B C57B C1B 123.0(3) . . ?
N2B C58B C57B 126.9(4) . . ?
N2B C58B C59B 123.7(4) . . ?
C59B C58B C57B 109.2(3) . . ?
N1B C59B C58B 123.5(4) . . ?
N1B C59B C60B 130.7(4) . . ?
C58B C59B C60B 105.7(4) . . ?
N4B C60B C56B 121.7(4) . . ?
N4B C60B C59B 131.3(4) . . ?
C56B C60B C59B 105.7(3) . . ?
N1B C61B C62B 121.8(4) . . ?
N1B C61B C66B 118.9(4) . . ?
C66B C61B C62B 119.3(4) . . ?
N2B C62B C61B 121.6(4) . . ?
N2B C62B C63B 119.6(4) . . ?
C63B C62B C61B 118.9(4) . . ?
C62B C63B H63B 119.4 . . ?
C64B C63B C62B 121.2(4) . . ?
C64B C63B H63B 119.4 . . ?
C63B C64B H64B 120.3 . . ?
C63B C64B C65B 119.4(4) . . ?
C65B C64B H64B 120.3 . . ?
C64B C65B H65B 120.0 . . ?
C66B C65B C64B 120.0(5) . . ?
C66B C65B H65B 120.0 . . ?
C61B C66B H66B 119.6 . . ?
C65B C66B C61B 120.8(5) . . ?
C65B C66B H66B 119.6 . . ?
C68B C67B N3B 120.3(4) . . ?
C68B C67B C72B 120.3(4) . . ?
C72B C67B N3B 119.2(4) . . ?
C67B C68B H68B 120.4 . . ?
C67B C68B C69B 119.2(4) . . ?
C69B C68B H68B 120.4 . . ?
C68B C69B H69B 119.0 . . ?
C68B C69B C70B 122.0(4) . . ?
C70B C69B H69B 119.0 . . ?
C69B C70B C73B 123.8(4) . . ?
C71B C70B C69B 117.2(4) . . ?
C71B C70B C73B 119.0(4) . . ?
C70B C71B H71B 119.0 . . ?
C72B C71B C70B 122.1(4) . . ?
C72B C71B H71B 119.0 . . ?
C67B C72B H72B 120.4 . . ?
C71B C72B C67B 119.2(4) . . ?
C71B C72B H72B 120.4 . . ?
C70B C73B H73B 106.4 . . ?
C70B C73B C75B 112.1(4) . . ?
C74B C73B C70B 115.9(5) . . ?
C74B C73B H73B 106.4 . . ?
C74B C73B C75B 109.0(4) . . ?
C75B C73B H73B 106.4 . . ?
C73B C74B H74D 109.5 . . ?
C73B C74B H74E 109.5 . . ?
C73B C74B H74F 109.5 . . ?
H74D C74B H74E 109.5 . . ?
H74D C74B H74F 109.5 . . ?
H74E C74B H74F 109.5 . . ?
C73B C75B H75D 109.5 . . ?
C73B C75B H75E 109.5 . . ?
C73B C75B H75F 109.5 . . ?
H75D C75B H75E 109.5 . . ?
H75D C75B H75F 109.5 . . ?
H75E C75B H75F 109.5 . . ?
N4B C76B C77B 125.5(18) . . ?
N4B C76B C81B 116.4(18) . . ?
C77B C76B C81B 117.5(19) . . ?
C76B C77B H77B 119.0 . . ?
C76B C77B C78B 122.0(16) . . ?
C78B C77B H77B 119.0 . . ?
C77B C78B H78B 120.1 . . ?
C77B C78B C79B 119.7(12) . . ?
C79B C78B H78B 120.1 . . ?
C78B C79B C82B 116.5(12) . . ?
C80B C79B C78B 120.6(11) . . ?
C80B C79B C82B 121.6(13) . . ?
C79B C80B H80B 120.3 . . ?
C79B C80B C81B 119.5(13) . . ?
C81B C80B H80B 120.3 . . ?
C76B C81B H81B 119.7 . . ?
C80B C81B C76B 120.5(16) . . ?
C80B C81B H81B 119.7 . . ?
C79B C82B H82B 109.2 . . ?
C83B C82B C79B 106.7(15) . . ?
C83B C82B H82B 109.2 . . ?
C84B C82B C79B 105.9(15) . . ?
C84B C82B H82B 109.2 . . ?
C84B C82B C83B 116.4(17) . . ?
C82B C83B H83G 110.0 . . ?
C82B C83B H83H 108.8 . . ?
C82B C83B H83I 109.5 . . ?
H83G C83B H83H 109.5 . . ?
H83G C83B H83I 109.5 . . ?
H83H C83B H83I 109.5 . . ?
C82B C84B H84G 109.5 . . ?
C82B C84B H84H 109.5 . . ?
C82B C84B H84I 109.5 . . ?
H84G C84B H84H 109.5 . . ?
H84G C84B H84I 109.5 . . ?
H84H C84B H84I 109.5 . . ?
C1C C1A H1A 118.0 . . ?
C1C C1A C1I 123.9(17) . . ?
C1I C1A H1A 118.0 . . ?
C1A C1C C1E 122.5(18) . . ?
C1A C1C C1F 110.6(17) . . ?
C1E C1C C1F 114.4(19) . . ?
H1DA C1D H1DB 109.5 . . ?
H1DA C1D H1DC 109.5 . . ?
H1DB C1D H1DC 109.5 . . ?
C1E C1D H1DA 109.5 . . ?
C1E C1D H1DB 109.5 . . ?
C1E C1D H1DC 109.5 . . ?
C1C C1E C1D 107.5(19) . . ?
C1C C1E H1E 106.6 . . ?
C1C C1E C1J 118(2) . . ?
C1D C1E H1E 106.6 . . ?
C1J C1E C1D 110.6(14) . . ?
C1J C1E H1E 106.6 . . ?
C1C C1F H1F 117.1 . . ?
C1H C1F C1C 126(2) . . ?
C1H C1F H1F 117.1 . . ?
N4B C1G C1H 123(3) . . ?
C1I C1G N4B 121(3) . . ?
C1I C1G C1H 114(3) . . ?
C1F C1H C1G 122(3) . . ?
C1F C1H H1H 119.1 . . ?
C1G C1H H1H 119.1 . . ?
C1A C1I H1I 118.9 . . ?
C1G C1I C1A 122(2) . . ?
C1G C1I H1I 118.9 . . ?
C1E C1J H1JA 109.5 . . ?
C1E C1J H1JB 109.5 . . ?
C1E C1J H1JC 109.5 . . ?
H1JA C1J H1JB 109.5 . . ?
H1JA C1J H1JC 109.5 . . ?
H1JB C1J H1JC 109.5 . . ?
N5 C85 C86 175.8(10) . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
N6 C87 C88 177.1(8) . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C82 C83 H83D 110.0 . . ?
C82 C83 H83E 108.9 . . ?
C82 C83 H83F 109.5 . . ?
C83 C83 C82 116(2) 3_666 . ?
C83 C83 H83D 6.6 3_666 . ?
C83 C83 H83E 104.0 3_666 . ?
C83 C83 H83F 108.7 3_666 . ?
H83D C83 H83E 109.5 . . ?
H83D C83 H83F 109.5 . . ?
H83E C83 H83F 109.5 . . ?
C82 C84 H84D 109.5 . . ?
C82 C84 H84E 109.5 . . ?
C82 C84 H84F 109.5 . . ?
H84D C84 H84E 109.5 . . ?
H84D C84 H84F 109.5 . . ?
H84E C84 H84F 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1 N2 0.82 2.17 2.877(5) 143.8 . yes
O2 H2 N4 0.82 2.07 2.766(5) 143.0 . yes
O1B H1B N2B 0.82 2.28 2.930(5) 136.5 . yes
O2B H2B N4B 0.82 2.08 2.751(5) 138.6 . yes

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
O1 C1 C2 C3 -122.5(4) . . . . ?
O1 C1 C2 C16 86.1(4) . . . . ?
O1 C1 C14 C13 109.9(5) . . . . ?
O1 C1 C14 C15 -87.2(4) . . . . ?
O1 C1 C57 C56 121.5(4) . . . . ?
O1 C1 C57 C58 -40.7(5) . . . . ?
O2 C4 C5 C6 -114.0(5) . . . . ?
O2 C4 C5 C18 85.0(4) . . . . ?
O2 C4 C56 C57 -120.5(4) . . . . ?
O2 C4 C56 C60 43.5(5) . . . . ?
O3 C7 C8 C9 -35.0(6) . . . . ?
O3 C7 C8 C20 177.4(4) . . . . ?
N1 C59 C60 N4 17.9(8) . . . . ?
N1 C59 C60 C56 -174.4(5) . . . . ?
N1 C61 C62 N2 -7.5(7) . . . . ?
N1 C61 C62 C63 175.3(4) . . . . ?
N1 C61 C66 C65 -176.8(6) . . . . ?
N2 C58 C59 N1 -9.8(7) . . . . ?
N2 C58 C59 C60 166.3(4) . . . . ?
N2 C62 C63 C64 -173.2(4) . . . . ?
N3 C9 C21 C22 -32.1(5) . . . . ?
N3 C9 C21 C54 179.3(4) . . . . ?
N3 C67 C68 C69 174.9(3) . . . . ?
N3 C67 C72 C71 -174.3(4) . . . . ?
N4 C76 C77 C78 -179.3(9) . . . . ?
N4 C76 C81 C80 179.7(10) . . . . ?
N4 C76A C77A C78A 177.3(9) . . . . ?
N4 C76A C81A C80A -175.9(10) . . . . ?
C1 C2 C3 C4 1.6(7) . . . . ?
C1 C2 C3 C17 -149.0(4) . . . . ?
C1 C2 C16 C15 15.5(5) . . . . ?
C1 C2 C16 C27 159.5(4) . . . . ?
C1 C14 C15 C16 -19.1(4) . . . . ?
C1 C14 C15 C26 -166.0(4) . . . . ?
C1 C57 C58 N2 -4.7(7) . . . . ?
C1 C57 C58 C59 171.7(4) . . . . ?
C2 C1 C14 C13 -136.4(4) . . . . ?
C2 C1 C14 C15 26.5(4) . . . . ?
C2 C1 C57 C56 2.6(6) . . . . ?
C2 C1 C57 C58 -159.6(4) . . . . ?
C2 C3 C4 O2 120.3(5) . . . . ?
C2 C3 C4 C5 -126.7(4) . . . . ?
C2 C3 C4 C56 2.4(6) . . . . ?
C2 C3 C17 C18 139.0(4) . . . . ?
C2 C3 C17 C28 -6.2(7) . . . . ?
C2 C16 C27 C28 -5.9(6) . . . . ?
C2 C16 C27 C42 -143.3(4) . . . . ?
C3 C2 C16 C15 -137.8(4) . . . . ?
C3 C2 C16 C27 6.1(6) . . . . ?
C3 C4 C5 C6 134.0(5) . . . . ?
C3 C4 C5 C18 -27.1(4) . . . . ?
C3 C4 C56 C57 -3.8(6) . . . . ?
C3 C4 C56 C60 160.1(4) . . . . ?
C3 C17 C18 C5 -2.5(5) . . . . ?
C3 C17 C18 C29 -149.7(4) . . . . ?
C3 C17 C28 C27 6.3(7) . . . . ?
C3 C17 C28 C36 142.5(4) . . . . ?
C4 C3 C17 C18 -16.0(5) . . . . ?
C4 C3 C17 C28 -161.2(4) . . . . ?
C4 C5 C6 C7 -8.8(7) . . . . ?
C4 C5 C6 C19 -157.6(4) . . . . ?
C4 C5 C18 C17 19.4(4) . . . . ?
C4 C5 C18 C29 165.3(4) . . . . ?
C4 C56 C57 C1 1.4(7) . . . . ?
C4 C56 C57 C58 165.7(4) . . . . ?
C4 C56 C60 N4 -2.7(6) . . . . ?
C4 C56 C60 C59 -172.3(4) . . . . ?
C5 C4 C56 C57 112.1(5) . . . . ?
C5 C4 C56 C60 -84.0(5) . . . . ?
C5 C6 C7 O3 33.0(6) . . . . ?
C5 C6 C7 C8 -139.1(4) . . . . ?
C5 C6 C19 C20 144.0(4) . . . . ?
C5 C6 C19 C30 -4.0(6) . . . . ?
C5 C18 C29 C30 -0.8(6) . . . . ?
C5 C18 C29 C35 -139.8(4) . . . . ?
C6 C5 C18 C17 -145.3(4) . . . . ?
C6 C5 C18 C29 0.6(5) . . . . ?
C6 C7 C8 C9 137.0(4) . . . . ?
C6 C7 C8 C20 -10.5(4) . . . . ?
C6 C19 C20 C8 4.7(4) . . . . ?
C6 C19 C20 C31 -145.4(4) . . . . ?
C6 C19 C30 C29 3.7(6) . . . . ?
C6 C19 C30 C33 140.8(4) . . . . ?
C7 C6 C19 C20 -11.1(4) . . . . ?
C7 C6 C19 C30 -159.1(3) . . . . ?
C7 C8 C9 N3 31.0(6) . . . . ?
C7 C8 C9 C21 -134.7(4) . . . . ?
C7 C8 C20 C19 4.0(4) . . . . ?
C7 C8 C20 C31 153.4(4) . . . . ?
C8 C9 C21 C22 133.7(4) . . . . ?
C8 C9 C21 C54 -14.8(6) . . . . ?
C8 C20 C31 C32 -147.0(4) . . . . ?
C8 C20 C31 C54 -11.5(6) . . . . ?
C9 N3 C12 O5 -170.8(4) . . . . ?
C9 N3 C12 C10 9.1(5) . . . . ?
C9 N3 C67 C68 46.9(5) . . . . ?
C9 N3 C67 C72 -137.5(4) . . . . ?
C9 C8 C20 C19 -145.2(4) . . . . ?
C9 C8 C20 C31 4.2(6) . . . . ?
C9 C21 C22 C10 1.2(5) . . . . ?
C9 C21 C22 C46 -148.2(4) . . . . ?
C9 C21 C54 C31 7.4(6) . . . . ?
C9 C21 C54 C52 150.6(4) . . . . ?
C10 C11 C23 C24 145.7(4) . . . . ?
C10 C11 C23 C45 -4.6(6) . . . . ?
C10 C11 C55 O4 35.0(6) . . . . ?
C10 C11 C55 C13 -136.9(4) . . . . ?
C10 C22 C46 C45 -10.3(6) . . . . ?
C10 C22 C46 C53 -151.1(4) . . . . ?
C11 C10 C12 O5 -55.3(5) . . . . ?
C11 C10 C12 N3 124.9(4) . . . . ?
C11 C10 C22 C21 -131.5(4) . . . . ?
C11 C10 C22 C46 18.1(5) . . . . ?
C11 C23 C24 C13 -6.1(4) . . . . ?
C11 C23 C24 C25 -154.8(3) . . . . ?
C11 C23 C45 C44 148.2(4) . . . . ?
C11 C23 C45 C46 12.4(6) . . . . ?
C12 N3 C9 C8 -139.0(4) . . . . ?
C12 N3 C9 C21 26.7(5) . . . . ?
C12 N3 C67 C68 -124.4(4) . . . . ?
C12 N3 C67 C72 51.1(5) . . . . ?
C12 C10 C11 C23 -175.8(3) . . . . ?
C12 C10 C11 C55 -30.7(5) . . . . ?
C12 C10 C22 C21 34.1(5) . . . . ?
C12 C10 C22 C46 -176.3(3) . . . . ?
C13 C14 C15 C16 147.1(4) . . . . ?
C13 C14 C15 C26 0.2(6) . . . . ?
C13 C24 C25 C26 -2.9(6) . . . . ?
C13 C24 C25 C43 -140.2(4) . . . . ?
C14 C1 C2 C3 125.9(4) . . . . ?
C14 C1 C2 C16 -25.6(4) . . . . ?
C14 C1 C57 C56 -113.1(5) . . . . ?
C14 C1 C57 C58 84.7(5) . . . . ?
C14 C13 C24 C23 -144.6(3) . . . . ?
C14 C13 C24 C25 3.3(5) . . . . ?
C14 C13 C55 O4 -31.9(6) . . . . ?
C14 C13 C55 C11 140.0(4) . . . . ?
C14 C15 C16 C2 2.6(5) . . . . ?
C14 C15 C16 C27 -142.0(4) . . . . ?
C14 C15 C26 C25 0.3(6) . . . . ?
C14 C15 C26 C41 137.2(4) . . . . ?
C15 C16 C27 C28 134.1(4) . . . . ?
C15 C16 C27 C42 -3.2(6) . . . . ?
C15 C26 C41 C40 -139.9(4) . . . . ?
C15 C26 C41 C42 2.7(7) . . . . ?
C16 C2 C3 C4 150.4(4) . . . . ?
C16 C2 C3 C17 -0.1(6) . . . . ?
C16 C15 C26 C25 -143.4(4) . . . . ?
C16 C15 C26 C41 -6.5(6) . . . . ?
C16 C27 C28 C17 -0.2(7) . . . . ?
C16 C27 C28 C36 -141.9(4) . . . . ?
C16 C27 C42 C37 141.1(4) . . . . ?
C16 C27 C42 C41 -0.5(6) . . . . ?
C17 C3 C4 O2 -86.5(4) . . . . ?
C17 C3 C4 C5 26.5(4) . . . . ?
C17 C3 C4 C56 155.6(4) . . . . ?
C17 C18 C29 C30 142.0(4) . . . . ?
C17 C18 C29 C35 2.9(6) . . . . ?
C17 C28 C36 C35 1.3(6) . . . . ?
C17 C28 C36 C37 -140.3(4) . . . . ?
C18 C5 C6 C7 150.4(4) . . . . ?
C18 C5 C6 C19 1.7(5) . . . . ?
C18 C17 C28 C27 -134.9(4) . . . . ?
C18 C17 C28 C36 1.3(6) . . . . ?
C18 C29 C30 C19 -1.4(6) . . . . ?
C18 C29 C30 C33 -142.9(4) . . . . ?
C18 C29 C35 C34 142.1(4) . . . . ?
C18 C29 C35 C36 -0.4(6) . . . . ?
C19 C6 C7 O3 -174.9(4) . . . . ?
C19 C6 C7 C8 13.1(4) . . . . ?
C19 C20 C31 C32 -0.7(5) . . . . ?
C19 C20 C31 C54 134.8(4) . . . . ?
C19 C30 C33 C32 1.9(6) . . . . ?
C19 C30 C33 C34 -140.6(4) . . . . ?
C20 C8 C9 N3 175.0(4) . . . . ?
C20 C8 C9 C21 9.3(6) . . . . ?
C20 C19 C30 C29 -141.4(4) . . . . ?
C20 C19 C30 C33 -4.4(5) . . . . ?
C20 C31 C32 C33 -1.9(6) . . . . ?
C20 C31 C32 C51 140.3(4) . . . . ?
C20 C31 C54 C21 5.5(6) . . . . ?
C20 C31 C54 C52 -142.6(4) . . . . ?
C21 C22 C46 C45 138.1(4) . . . . ?
C21 C22 C46 C53 -2.7(6) . . . . ?
C22 C10 C11 C23 -10.9(5) . . . . ?
C22 C10 C11 C55 134.2(4) . . . . ?
C22 C10 C12 O5 139.7(4) . . . . ?
C22 C10 C12 N3 -40.2(5) . . . . ?
C22 C21 C54 C31 -140.7(4) . . . . ?
C22 C21 C54 C52 2.5(6) . . . . ?
C22 C46 C53 C47 145.4(4) . . . . ?
C22 C46 C53 C52 1.9(6) . . . . ?
C23 C11 C55 O4 -176.6(4) . . . . ?
C23 C11 C55 C13 11.5(4) . . . . ?
C23 C24 C25 C26 141.4(4) . . . . ?
C23 C24 C25 C43 4.1(5) . . . . ?
C23 C45 C46 C22 -4.7(6) . . . . ?
C23 C45 C46 C53 141.5(4) . . . . ?
C24 C13 C14 C1 159.5(4) . . . . ?
C24 C13 C14 C15 -1.9(5) . . . . ?
C24 C13 C55 O4 173.2(4) . . . . ?
C24 C13 C55 C11 -14.9(4) . . . . ?
C24 C23 C45 C44 0.6(5) . . . . ?
C24 C23 C45 C46 -135.1(4) . . . . ?
C24 C25 C26 C15 1.1(6) . . . . ?
C24 C25 C26 C41 -142.0(4) . . . . ?
C24 C25 C43 C40 141.0(4) . . . . ?
C24 C25 C43 C44 -1.2(6) . . . . ?
C25 C26 C41 C40 1.3(4) . . . . ?
C25 C26 C41 C42 144.0(4) . . . . ?
C25 C43 C44 C45 -1.9(6) . . . . ?
C25 C43 C44 C47 135.5(4) . . . . ?
C26 C15 C16 C2 151.3(4) . . . . ?
C26 C15 C16 C27 6.7(6) . . . . ?
C26 C25 C43 C40 -0.2(4) . . . . ?
C26 C25 C43 C44 -142.4(4) . . . . ?
C26 C41 C42 C27 0.9(6) . . . . ?
C26 C41 C42 C37 -137.0(4) . . . . ?
C27 C28 C36 C35 141.5(4) . . . . ?
C27 C28 C36 C37 0.0(5) . . . . ?
C28 C17 C18 C5 143.7(4) . . . . ?
C28 C17 C18 C29 -3.4(6) . . . . ?
C28 C27 C42 C37 0.0(5) . . . . ?
C28 C27 C42 C41 -141.6(4) . . . . ?
C28 C36 C37 C38 142.2(4) . . . . ?
C28 C36 C37 C42 0.0(5) . . . . ?
C29 C30 C33 C32 142.4(4) . . . . ?
C29 C30 C33 C34 -0.1(4) . . . . ?
C29 C35 C36 C28 -1.8(6) . . . . ?
C29 C35 C36 C37 135.8(4) . . . . ?
C30 C19 C20 C8 154.0(4) . . . . ?
C30 C19 C20 C31 3.9(5) . . . . ?
C30 C29 C35 C34 -0.8(4) . . . . ?
C30 C29 C35 C36 -143.3(4) . . . . ?
C30 C33 C34 C35 -0.4(4) . . . . ?
C30 C33 C34 C50 141.4(4) . . . . ?
C31 C32 C33 C30 1.3(6) . . . . ?
C31 C32 C33 C34 138.9(4) . . . . ?
C31 C32 C51 C49 -142.3(4) . . . . ?
C31 C32 C51 C52 0.1(5) . . . . ?
C32 C31 C54 C21 146.1(4) . . . . ?
C32 C31 C54 C52 -1.9(4) . . . . ?
C32 C33 C34 C35 -143.0(4) . . . . ?
C32 C33 C34 C50 -1.2(6) . . . . ?
C32 C51 C52 C53 -143.4(4) . . . . ?
C32 C51 C52 C54 -1.3(5) . . . . ?
C33 C32 C51 C49 -0.6(6) . . . . ?
C33 C32 C51 C52 141.8(4) . . . . ?
C33 C34 C35 C29 0.7(4) . . . . ?
C33 C34 C35 C36 143.1(4) . . . . ?
C33 C34 C50 C38 -136.3(4) . . . . ?
C33 C34 C50 C49 0.7(6) . . . . ?
C34 C35 C36 C28 -139.3(4) . . . . ?
C34 C35 C36 C37 -1.8(6) . . . . ?
C35 C29 C30 C19 142.1(4) . . . . ?
C35 C29 C30 C33 0.5(4) . . . . ?
C35 C34 C50 C38 1.5(5) . . . . ?
C35 C34 C50 C49 138.5(4) . . . . ?
C35 C36 C37 C38 0.7(6) . . . . ?
C35 C36 C37 C42 -141.5(4) . . . . ?
C36 C37 C38 C39 -138.8(4) . . . . ?
C36 C37 C38 C50 1.5(6) . . . . ?
C36 C37 C42 C27 0.0(5) . . . . ?
C36 C37 C42 C41 142.5(4) . . . . ?
C37 C38 C39 C40 1.6(6) . . . . ?
C37 C38 C39 C48 143.6(4) . . . . ?
C37 C38 C50 C34 -2.6(6) . . . . ?
C37 C38 C50 C49 -143.6(4) . . . . ?
C38 C37 C42 C27 -142.1(4) . . . . ?
C38 C37 C42 C41 0.4(6) . . . . ?
C38 C39 C40 C41 0.0(6) . . . . ?
C38 C39 C40 C43 137.6(4) . . . . ?
C38 C39 C48 C47 -141.9(4) . . . . ?
C38 C39 C48 C49 0.5(5) . . . . ?
C39 C38 C50 C34 142.3(4) . . . . ?
C39 C38 C50 C49 1.3(5) . . . . ?
C39 C40 C41 C26 139.9(4) . . . . ?
C39 C40 C41 C42 -1.3(6) . . . . ?
C39 C40 C43 C25 -141.4(4) . . . . ?
C39 C40 C43 C44 1.0(6) . . . . ?
C39 C48 C49 C50 0.3(5) . . . . ?
C39 C48 C49 C51 -142.1(4) . . . . ?
C40 C39 C48 C47 -0.9(6) . . . . ?
C40 C39 C48 C49 141.4(4) . . . . ?
C40 C41 C42 C27 139.0(4) . . . . ?
C40 C41 C42 C37 1.1(6) . . . . ?
C40 C43 C44 C45 -139.2(4) . . . . ?
C40 C43 C44 C47 -1.9(6) . . . . ?
C41 C40 C43 C25 1.0(5) . . . . ?
C41 C40 C43 C44 143.4(4) . . . . ?
C42 C27 C28 C17 141.7(4) . . . . ?
C42 C27 C28 C36 0.0(5) . . . . ?
C42 C37 C38 C39 -1.8(6) . . . . ?
C42 C37 C38 C50 138.6(4) . . . . ?
C43 C25 C26 C15 142.4(4) . . . . ?
C43 C25 C26 C41 -0.7(4) . . . . ?
C43 C40 C41 C26 -1.5(5) . . . . ?
C43 C40 C41 C42 -142.7(4) . . . . ?
C43 C44 C45 C23 2.2(6) . . . . ?
C43 C44 C45 C46 141.1(4) . . . . ?
C43 C44 C47 C48 1.4(6) . . . . ?
C43 C44 C47 C53 -140.1(4) . . . . ?
C44 C45 C46 C22 -145.1(4) . . . . ?
C44 C45 C46 C53 1.1(4) . . . . ?
C44 C47 C48 C39 0.1(6) . . . . ?
C44 C47 C48 C49 -138.0(4) . . . . ?
C44 C47 C53 C46 -0.9(5) . . . . ?
C44 C47 C53 C52 141.5(4) . . . . ?
C45 C23 C24 C13 144.9(3) . . . . ?
C45 C23 C24 C25 -3.8(5) . . . . ?
C45 C44 C47 C48 143.0(4) . . . . ?
C45 C44 C47 C53 1.6(5) . . . . ?
C45 C46 C53 C47 -0.1(4) . . . . ?
C45 C46 C53 C52 -143.6(4) . . . . ?
C47 C44 C45 C23 -140.5(4) . . . . ?
C47 C44 C45 C46 -1.7(5) . . . . ?
C47 C48 C49 C50 142.8(4) . . . . ?
C47 C48 C49 C51 0.4(7) . . . . ?
C48 C39 C40 C41 -137.2(4) . . . . ?
C48 C39 C40 C43 0.4(6) . . . . ?
C48 C47 C53 C46 -142.3(4) . . . . ?
C48 C47 C53 C52 0.2(6) . . . . ?
C48 C49 C50 C34 -142.7(4) . . . . ?
C48 C49 C50 C38 -1.0(5) . . . . ?
C48 C49 C51 C32 137.9(4) . . . . ?
C48 C49 C51 C52 0.3(7) . . . . ?
C49 C51 C52 C53 -0.7(6) . . . . ?
C49 C51 C52 C54 141.4(4) . . . . ?
C50 C34 C35 C29 -141.6(4) . . . . ?
C50 C34 C35 C36 0.7(6) . . . . ?
C50 C38 C39 C40 -143.1(4) . . . . ?
C50 C38 C39 C48 -1.1(5) . . . . ?
C50 C49 C51 C32 0.1(6) . . . . ?
C50 C49 C51 C52 -137.5(4) . . . . ?
C51 C32 C33 C30 -136.5(4) . . . . ?
C51 C32 C33 C34 1.1(6) . . . . ?
C51 C49 C50 C34 -0.2(6) . . . . ?
C51 C49 C50 C38 141.5(4) . . . . ?
C51 C52 C53 C46 139.2(4) . . . . ?
C51 C52 C53 C47 0.4(6) . . . . ?
C51 C52 C54 C21 -145.5(4) . . . . ?
C51 C52 C54 C31 2.0(5) . . . . ?
C53 C47 C48 C39 137.5(4) . . . . ?
C53 C47 C48 C49 -0.6(6) . . . . ?
C53 C52 C54 C21 -3.3(7) . . . . ?
C53 C52 C54 C31 144.1(4) . . . . ?
C54 C21 C22 C10 150.0(4) . . . . ?
C54 C21 C22 C46 0.5(6) . . . . ?
C54 C31 C32 C33 -141.0(4) . . . . ?
C54 C31 C32 C51 1.2(5) . . . . ?
C54 C52 C53 C46 1.1(6) . . . . ?
C54 C52 C53 C47 -137.7(4) . . . . ?
C55 C11 C23 C24 -3.9(4) . . . . ?
C55 C11 C23 C45 -154.2(4) . . . . ?
C55 C13 C14 C1 7.2(7) . . . . ?
C55 C13 C14 C15 -154.3(4) . . . . ?
C55 C13 C24 C23 13.4(4) . . . . ?
C55 C13 C24 C25 161.3(3) . . . . ?
C56 C4 C5 C6 13.8(7) . . . . ?
C56 C4 C5 C18 -147.2(4) . . . . ?
C56 C57 C58 N2 -169.9(4) . . . . ?
C56 C57 C58 C59 6.5(5) . . . . ?
C57 C1 C2 C3 -4.0(6) . . . . ?
C57 C1 C2 C16 -155.5(3) . . . . ?
C57 C1 C14 C13 -16.4(6) . . . . ?
C57 C1 C14 C15 146.4(4) . . . . ?
C57 C56 C60 N4 163.2(4) . . . . ?
C57 C56 C60 C59 -6.5(5) . . . . ?
C57 C58 C59 N1 173.7(4) . . . . ?
C57 C58 C59 C60 -10.3(5) . . . . ?
C58 N2 C62 C61 1.1(6) . . . . ?
C58 N2 C62 C63 178.4(4) . . . . ?
C58 C59 C60 N4 -157.8(5) . . . . ?
C58 C59 C60 C56 10.0(4) . . . . ?
C59 N1 C61 C62 5.0(7) . . . . ?
C59 N1 C61 C66 -173.4(5) . . . . ?
C60 N4 C76 C77 -37.5(14) . . . . ?
C60 N4 C76 C81 146.1(8) . . . . ?
C60 N4 C76A C77A 103.7(9) . . . . ?
C60 N4 C76A C81A -75.3(13) . . . . ?
C60 C56 C57 C1 -164.2(4) . . . . ?
C60 C56 C57 C58 0.2(5) . . . . ?
C61 N1 C59 C58 2.9(7) . . . . ?
C61 N1 C59 C60 -172.0(5) . . . . ?
C61 C62 C63 C64 4.1(7) . . . . ?
C62 N2 C58 C57 -177.1(4) . . . . ?
C62 N2 C58 C59 7.0(6) . . . . ?
C62 C61 C66 C65 4.7(9) . . . . ?
C62 C63 C64 C65 -0.3(8) . . . . ?
C63 C64 C65 C66 -1.4(9) . . . . ?
C64 C65 C66 C61 -0.9(10) . . . . ?
C66 C61 C62 N2 170.9(5) . . . . ?
C66 C61 C62 C63 -6.3(7) . . . . ?
C67 N3 C9 C8 49.7(5) . . . . ?
C67 N3 C9 C21 -144.6(4) . . . . ?
C67 N3 C12 O5 0.7(6) . . . . ?
C67 N3 C12 C10 -179.4(3) . . . . ?
C67 C68 C69 C70 -1.1(6) . . . . ?
C68 C67 C72 C71 1.2(6) . . . . ?
C68 C69 C70 C71 2.2(6) . . . . ?
C68 C69 C70 C73 -177.9(4) . . . . ?
C69 C70 C71 C72 -1.6(7) . . . . ?
C69 C70 C73 C74 -73.5(6) . . . . ?
C69 C70 C73 C75 158.5(5) . . . . ?
C70 C71 C72 C67 0.0(7) . . . . ?
C71 C70 C73 C74 106.4(6) . . . . ?
C71 C70 C73 C75 -21.6(7) . . . . ?
C72 C67 C68 C69 -0.7(6) . . . . ?
C73 C70 C71 C72 178.4(4) . . . . ?
C76 N4 C60 C56 168.0(7) . . . . ?
C76 N4 C60 C59 -25.8(9) . . . . ?
C76 C77 C78 C79 1.3(16) . . . . ?
C77 C76 C81 C80 3.1(18) . . . . ?
C77 C78 C79 C80 0.5(16) . . . . ?
C77 C78 C79 C82 174.7(10) . . . . ?
C78 C79 C80 C81 -0.5(18) . . . . ?
C78 C79 C82 C83 -85.1(15) . . . . ?
C78 C79 C82 C84 34.1(16) . . . . ?
C79 C80 C81 C76 -1.2(19) . . . . ?
C79 C82 C83 C83 -57(3) . . . 3_666 ?
C80 C79 C82 C83 89.0(14) . . . . ?
C80 C79 C82 C84 -151.7(13) . . . . ?
C81 C76 C77 C78 -3.1(16) . . . . ?
C82 C79 C80 C81 -175.3(11) . . . . ?
C76A N4 C60 C56 -162.6(7) . . . . ?
C76A N4 C60 C59 3.6(9) . . . . ?
C76A C77A C78A C79A 1.5(17) . . . . ?
C77A C76A C81A C80A 5.1(16) . . . . ?
C77A C78A C79A C80A -0.9(17) . . . . ?
C77A C78A C79A C82A -177.7(11) . . . . ?
C78A C79A C80A C81A 2.5(18) . . . . ?
C78A C79A C82A C83A -62.7(17) . . . . ?
C78A C79A C82A C84A 52.2(16) . . . . ?
C79A C80A C81A C76A -4.7(18) . . . . ?
C80A C79A C82A C83A 120.7(16) . . . . ?
C80A C79A C82A C84A -124.5(13) . . . . ?
C81A C76A C77A C78A -3.6(16) . . . . ?
C82A C79A C80A C81A 179.2(12) . . . . ?
O1B C1B C2B C3B 120.4(5) . . . . ?
O1B C1B C2B C16B -87.7(4) . . . . ?
O1B C1B C14B C13B -110.0(5) . . . . ?
O1B C1B C14B C15B 86.8(4) . . . . ?
O1B C1B C57B C56B -120.0(4) . . . . ?
O1B C1B C57B C58B 42.8(5) . . . . ?
O2B C4B C5B C6B 112.7(5) . . . . ?
O2B C4B C5B C18B -85.4(4) . . . . ?
O2B C4B C56B C57B 121.2(4) . . . . ?
O2B C4B C56B C60B -40.9(5) . . . . ?
O3B C7B C8B C9B 33.3(7) . . . . ?
O3B C7B C8B C20B -178.0(4) . . . . ?
N1B C59B C60B N4B -17.7(9) . . . . ?
N1B C59B C60B C56B 175.4(5) . . . . ?
N1B C61B C62B N2B 5.2(7) . . . . ?
N1B C61B C62B C63B -175.6(5) . . . . ?
N1B C61B C66B C65B -178.3(6) . . . . ?
N2B C58B C59B N1B 8.8(7) . . . . ?
N2B C58B C59B C60B -168.0(4) . . . . ?
N2B C62B C63B C64B 174.0(4) . . . . ?
N3B C9B C21B C22B 32.2(6) . . . . ?
N3B C9B C21B C54B -178.9(4) . . . . ?
N3B C67B C68B C69B -175.2(4) . . . . ?
N3B C67B C72B C71B 173.8(4) . . . . ?
N4B C76B C77B C78B 172.1(15) . . . . ?
N4B C76B C81B C80B -175.2(15) . . . . ?
N4B C1G C1H C1F -175(3) . . . . ?
N4B C1G C1I C1A 173(2) . . . . ?
C1B C2B C3B C4B -2.0(7) . . . . ?
C1B C2B C3B C17B 148.9(4) . . . . ?
C1B C2B C16B C15B -15.2(5) . . . . ?
C1B C2B C16B C27B -161.5(4) . . . . ?
C1B C14B C15B C16B 20.3(4) . . . . ?
C1B C14B C15B C26B 166.5(4) . . . . ?
C1B C57B C58B N2B 5.7(7) . . . . ?
C1B C57B C58B C59B -169.8(4) . . . . ?
C2B C1B C14B C13B 135.8(4) . . . . ?
C2B C1B C14B C15B -27.5(4) . . . . ?
C2B C1B C57B C56B -2.1(6) . . . . ?
C2B C1B C57B C58B 160.7(4) . . . . ?
C2B C3B C4B O2B -120.6(5) . . . . ?
C2B C3B C4B C5B 125.7(5) . . . . ?
C2B C3B C4B C56B -0.7(6) . . . . ?
C2B C3B C17B C18B -138.2(4) . . . . ?
C2B C3B C17B C28B 6.7(7) . . . . ?
C2B C16B C27B C28B 8.6(7) . . . . ?
C2B C16B C27B C42B 142.9(4) . . . . ?
C3B C2B C16B C15B 139.2(4) . . . . ?
C3B C2B C16B C27B -7.1(7) . . . . ?
C3B C4B C5B C6B -133.2(5) . . . . ?
C3B C4B C5B C18B 28.7(4) . . . . ?
C3B C4B C56B C57B 1.8(6) . . . . ?
C3B C4B C56B C60B -160.4(4) . . . . ?
C3B C17B C18B C5B 3.0(5) . . . . ?
C3B C17B C18B C29B 149.6(4) . . . . ?
C3B C17B C28B C27B -5.0(7) . . . . ?
C3B C17B C28B C36B -143.0(5) . . . . ?
C4B C3B C17B C18B 16.9(5) . . . . ?
C4B C3B C17B C28B 161.8(4) . . . . ?
C4B C5B C6B C7B 8.7(8) . . . . ?
C4B C5B C6B C19B 159.8(4) . . . . ?
C4B C5B C18B C17B -20.7(5) . . . . ?
C4B C5B C18B C29B -165.9(4) . . . . ?
C4B C56B C57B C1B -0.2(7) . . . . ?
C4B C56B C57B C58B -165.1(4) . . . . ?
C4B C56B C60B N4B 1.9(6) . . . . ?
C4B C56B C60B C59B 170.4(4) . . . . ?
C5B C4B C56B C57B -111.8(5) . . . . ?
C5B C4B C56B C60B 86.1(5) . . . . ?
C5B C6B C7B O3B -30.6(7) . . . . ?
C5B C6B C7B C8B 139.7(4) . . . . ?
C5B C6B C19B C20B -145.4(4) . . . . ?
C5B C6B C19B C30B 1.3(6) . . . . ?
C5B C18B C29B C30B 0.4(6) . . . . ?
C5B C18B C29B C35B 139.5(4) . . . . ?
C6B C5B C18B C17B 144.6(4) . . . . ?
C6B C5B C18B C29B -0.6(6) . . . . ?
C6B C7B C8B C9B -137.2(4) . . . . ?
C6B C7B C8B C20B 11.5(4) . . . . ?
C6B C19B C20B C8B -4.4(5) . . . . ?
C6B C19B C20B C31B 144.0(4) . . . . ?
C6B C19B C30B C29B -1.5(6) . . . . ?
C6B C19B C30B C33B -140.7(4) . . . . ?
C7B C6B C19B C20B 11.7(4) . . . . ?
C7B C6B C19B C30B 158.3(4) . . . . ?
C7B C8B C9B N3B -30.4(6) . . . . ?
C7B C8B C9B C21B 134.9(4) . . . . ?
C7B C8B C20B C19B -4.8(4) . . . . ?
C7B C8B C20B C31B -152.9(4) . . . . ?
C8B C9B C21B C22B -133.2(4) . . . . ?
C8B C9B C21B C54B 15.7(6) . . . . ?
C8B C20B C31B C32B 147.4(4) . . . . ?
C8B C20B C31B C54B 9.8(6) . . . . ?
C9B N3B C12B O5B 169.6(4) . . . . ?
C9B N3B C12B C10B -8.7(5) . . . . ?
C9B N3B C67B C68B -45.7(6) . . . . ?
C9B N3B C67B C72B 138.4(4) . . . . ?
C9B C8B C20B C19B 145.3(4) . . . . ?
C9B C8B C20B C31B -2.8(6) . . . . ?
C9B C21B C22B C10B -1.3(6) . . . . ?
C9B C21B C22B C46B 148.7(4) . . . . ?
C9B C21B C54B C31B -8.9(6) . . . . ?
C9B C21B C54B C52B -150.6(4) . . . . ?
C10B C11B C23B C24B -143.2(4) . . . . ?
C10B C11B C23B C45B 4.6(6) . . . . ?
C10B C11B C55B O4B -35.4(6) . . . . ?
C10B C11B C55B C13B 135.6(4) . . . . ?
C10B C22B C46B C45B 10.8(6) . . . . ?
C10B C22B C46B C53B 150.6(4) . . . . ?
C11B C10B C12B O5B 55.2(6) . . . . ?
C11B C10B C12B N3B -126.6(4) . . . . ?
C11B C10B C22B C21B 133.0(4) . . . . ?
C11B C10B C22B C46B -17.3(5) . . . . ?
C11B C23B C24B C13B 4.3(4) . . . . ?
C11B C23B C24B C25B 155.2(3) . . . . ?
C11B C23B C45B C44B -148.3(4) . . . . ?
C11B C23B C45B C46B -11.2(6) . . . . ?
C12B N3B C9B C8B 138.2(4) . . . . ?
C12B N3B C9B C21B -27.0(6) . . . . ?
C12B N3B C67B C68B 124.9(4) . . . . ?
C12B N3B C67B C72B -51.0(5) . . . . ?
C12B C10B C11B C23B 176.7(3) . . . . ?
C12B C10B C11B C55B 33.1(5) . . . . ?
C12B C10B C22B C21B -34.4(5) . . . . ?
C12B C10B C22B C46B 175.3(3) . . . . ?
C13B C14B C15B C16B -146.2(4) . . . . ?
C13B C14B C15B C26B 0.0(6) . . . . ?
C13B C24B C25B C26B 2.9(6) . . . . ?
C13B C24B C25B C43B 140.2(4) . . . . ?
C14B C1B C2B C3B -125.9(5) . . . . ?
C14B C1B C2B C16B 26.0(4) . . . . ?
C14B C1B C57B C56B 112.5(5) . . . . ?
C14B C1B C57B C58B -84.7(5) . . . . ?
C14B C13B C24B C23B 146.1(3) . . . . ?
C14B C13B C24B C25B -3.4(6) . . . . ?
C14B C13B C55B O4B 30.9(6) . . . . ?
C14B C13B C55B C11B -140.1(4) . . . . ?
C14B C15B C16B C2B -3.5(5) . . . . ?
C14B C15B C16B C27B 143.4(4) . . . . ?
C14B C15B C26B C25B -0.4(6) . . . . ?
C14B C15B C26B C41B -139.0(4) . . . . ?
C15B C16B C27B C28B -133.7(5) . . . . ?
C15B C16B C27B C42B 0.6(7) . . . . ?
C15B C26B C41B C40B 141.8(4) . . . . ?
C15B C26B C41B C42B -0.3(7) . . . . ?
C16B C2B C3B C4B -151.5(4) . . . . ?
C16B C2B C3B C17B -0.6(7) . . . . ?
C16B C15B C26B C25B 142.3(4) . . . . ?
C16B C15B C26B C41B 3.7(6) . . . . ?
C16B C27B C28B C17B -2.5(7) . . . . ?
C16B C27B C28B C36B 140.4(5) . . . . ?
C16B C27B C42B C37B -139.9(4) . . . . ?
C16B C27B C42B C41B 2.9(7) . . . . ?
C17B C3B C4B O2B 85.8(4) . . . . ?
C17B C3B C4B C5B -27.9(4) . . . . ?
C17B C3B C4B C56B -154.3(4) . . . . ?
C17B C18B C29B C30B -141.8(4) . . . . ?
C17B C18B C29B C35B -2.7(6) . . . . ?
C17B C28B C36B C35B -0.8(6) . . . . ?
C17B C28B C36B C37B 141.1(4) . . . . ?
C18B C5B C6B C7B -151.3(4) . . . . ?
C18B C5B C6B C19B -0.2(5) . . . . ?
C18B C17B C28B C27B 135.9(5) . . . . ?
C18B C17B C28B C36B -2.2(6) . . . . ?
C18B C29B C30B C19B 0.7(6) . . . . ?
C18B C29B C30B C33B 143.7(4) . . . . ?
C18B C29B C35B C34B -141.8(4) . . . . ?
C18B C29B C35B C36B -0.1(6) . . . . ?
C19B C6B C7B O3B 175.6(4) . . . . ?
C19B C6B C7B C8B -14.1(4) . . . . ?
C19B C20B C31B C32B 2.6(6) . . . . ?
C19B C20B C31B C54B -135.0(4) . . . . ?
C19B C30B C33B C32B -0.4(6) . . . . ?
C19B C30B C33B C34B 141.5(4) . . . . ?
C20B C8B C9B N3B -175.4(4) . . . . ?
C20B C8B C9B C21B -10.1(6) . . . . ?
C20B C19B C30B C29B 141.8(4) . . . . ?
C20B C19B C30B C33B 2.7(6) . . . . ?
C20B C31B C32B C33B -0.3(6) . . . . ?
C20B C31B C32B C51B -141.2(4) . . . . ?
C20B C31B C54B C21B -3.8(6) . . . . ?
C20B C31B C54B C52B 142.8(4) . . . . ?
C21B C22B C46B C45B -137.8(4) . . . . ?
C21B C22B C46B C53B 2.1(6) . . . . ?
C22B C10B C11B C23B 9.7(6) . . . . ?
C22B C10B C11B C55B -133.8(4) . . . . ?
C22B C10B C12B O5B -137.9(4) . . . . ?
C22B C10B C12B N3B 40.3(5) . . . . ?
C22B C21B C54B C31B 139.8(4) . . . . ?
C22B C21B C54B C52B -1.9(6) . . . . ?
C22B C46B C53B C47B -145.1(4) . . . . ?
C22B C46B C53B C52B -1.1(7) . . . . ?
C23B C11B C55B O4B 176.7(4) . . . . ?
C23B C11B C55B C13B -12.2(4) . . . . ?
C23B C24B C25B C26B -143.4(4) . . . . ?
C23B C24B C25B C43B -6.1(6) . . . . ?
C23B C45B C46B C22B 3.3(6) . . . . ?
C23B C45B C46B C53B -141.8(4) . . . . ?
C24B C13B C14B C1B -160.0(4) . . . . ?
C24B C13B C14B C15B 1.8(5) . . . . ?
C24B C13B C55B O4B -174.4(4) . . . . ?
C24B C13B C55B C11B 14.6(4) . . . . ?
C24B C23B C45B C44B -3.2(6) . . . . ?
C24B C23B C45B C46B 133.8(4) . . . . ?
C24B C25B C26B C15B -1.0(6) . . . . ?
C24B C25B C26B C41B 142.0(4) . . . . ?
C24B C25B C43B C40B -140.1(4) . . . . ?
C24B C25B C43B C44B 1.7(6) . . . . ?
C25B C26B C41B C40B -0.9(5) . . . . ?
C25B C26B C41B C42B -143.0(4) . . . . ?
C25B C43B C44B C45B 2.0(6) . . . . ?
C25B C43B C44B C47B -136.3(4) . . . . ?
C26B C15B C16B C2B -150.8(4) . . . . ?
C26B C15B C16B C27B -3.9(6) . . . . ?
C26B C25B C43B C40B 0.5(4) . . . . ?
C26B C25B C43B C44B 142.3(4) . . . . ?
C26B C41B C42B C27B -3.1(7) . . . . ?
C26B C41B C42B C37B 135.3(5) . . . . ?
C27B C28B C36B C35B -142.3(4) . . . . ?
C27B C28B C36B C37B -0.4(5) . . . . ?
C28B C17B C18B C5B -142.8(4) . . . . ?
C28B C17B C18B C29B 3.8(6) . . . . ?
C28B C27B C42B C37B -1.2(5) . . . . ?
C28B C27B C42B C41B 141.6(5) . . . . ?
C28B C36B C37B C38B -142.1(4) . . . . ?
C28B C36B C37B C42B -0.3(5) . . . . ?
C29B C30B C33B C32B -142.9(4) . . . . ?
C29B C30B C33B C34B -0.9(4) . . . . ?
C29B C35B C36B C28B 1.9(6) . . . . ?
C29B C35B C36B C37B -136.7(4) . . . . ?
C30B C19B C20B C8B -152.2(4) . . . . ?
C30B C19B C20B C31B -3.8(5) . . . . ?
C30B C29B C35B C34B 1.3(4) . . . . ?
C30B C29B C35B C36B 143.0(4) . . . . ?
C30B C33B C34B C35B 1.7(4) . . . . ?
C30B C33B C34B C50B -141.1(4) . . . . ?
C31B C32B C33B C30B -0.8(6) . . . . ?
C31B C32B C33B C34B -138.0(4) . . . . ?
C31B C32B C51B C49B 142.0(4) . . . . ?
C31B C32B C51B C52B -0.3(5) . . . . ?
C32B C31B C54B C21B -145.8(4) . . . . ?
C32B C31B C54B C52B 0.8(5) . . . . ?
C32B C33B C34B C35B 143.9(4) . . . . ?
C32B C33B C34B C50B 1.1(6) . . . . ?
C32B C51B C52B C53B 143.6(4) . . . . ?
C32B C51B C52B C54B 0.8(5) . . . . ?
C33B C32B C51B C49B 1.4(6) . . . . ?
C33B C32B C51B C52B -141.0(4) . . . . ?
C33B C34B C35B C29B -1.9(4) . . . . ?
C33B C34B C35B C36B -142.7(4) . . . . ?
C33B C34B C50B C38B 137.4(4) . . . . ?
C33B C34B C50B C49B -0.3(6) . . . . ?
C34B C35B C36B C28B 138.4(4) . . . . ?
C34B C35B C36B C37B -0.1(6) . . . . ?
C35B C29B C30B C19B -143.3(4) . . . . ?
C35B C29B C30B C33B -0.3(4) . . . . ?
C35B C34B C50B C38B -1.1(6) . . . . ?
C35B C34B C50B C49B -138.9(4) . . . . ?
C35B C36B C37B C38B 0.5(6) . . . . ?
C35B C36B C37B C42B 142.3(4) . . . . ?
C36B C37B C38B C39B 138.3(4) . . . . ?
C36B C37B C38B C50B -1.2(6) . . . . ?
C36B C37B C42B C27B 0.9(5) . . . . ?
C36B C37B C42B C41B -141.8(4) . . . . ?
C37B C38B C39B C40B -2.4(7) . . . . ?
C37B C38B C39B C48B -143.2(4) . . . . ?
C37B C38B C50B C34B 1.5(6) . . . . ?
C37B C38B C50B C49B 143.3(4) . . . . ?
C38B C37B C42B C27B 143.5(4) . . . . ?
C38B C37B C42B C41B 0.8(7) . . . . ?
C38B C39B C40B C41B 1.8(6) . . . . ?
C38B C39B C40B C43B -137.3(4) . . . . ?
C38B C39B C48B C47B 142.2(4) . . . . ?
C38B C39B C48B C49B -0.1(5) . . . . ?
C39B C38B C50B C34B -142.5(4) . . . . ?
C39B C38B C50B C49B -0.8(5) . . . . ?
C39B C40B C41B C26B -141.5(4) . . . . ?
C39B C40B C41B C42B 0.0(6) . . . . ?
C39B C40B C43B C25B 141.7(4) . . . . ?
C39B C40B C43B C44B 0.5(6) . . . . ?
C39B C48B C49B C50B -0.4(5) . . . . ?
C39B C48B C49B C51B 142.3(4) . . . . ?
C40B C39B C48B C47B 1.8(7) . . . . ?
C40B C39B C48B C49B -140.5(4) . . . . ?
C40B C41B C42B C27B -139.7(5) . . . . ?
C40B C41B C42B C37B -1.3(6) . . . . ?
C40B C43B C44B C45B 138.3(4) . . . . ?
C40B C43B C44B C47B 0.0(6) . . . . ?
C41B C40B C43B C25B -1.1(5) . . . . ?
C41B C40B C43B C44B -142.3(4) . . . . ?
C42B C27B C28B C17B -142.0(4) . . . . ?
C42B C27B C28B C36B 1.0(5) . . . . ?
C42B C37B C38B C39B 1.1(7) . . . . ?
C42B C37B C38B C50B -138.4(4) . . . . ?
C43B C25B C26B C15B -142.7(4) . . . . ?
C43B C25B C26B C41B 0.3(5) . . . . ?
C43B C40B C41B C26B 1.3(5) . . . . ?
C43B C40B C41B C42B 142.7(4) . . . . ?
C43B C44B C45B C23B -1.1(6) . . . . ?
C43B C44B C45B C46B -141.7(4) . . . . ?
C43B C44B C47B C48B 0.3(6) . . . . ?
C43B C44B C47B C53B 141.1(4) . . . . ?
C44B C45B C46B C22B 144.6(4) . . . . ?
C44B C45B C46B C53B -0.5(5) . . . . ?
C44B C47B C48B C39B -1.2(6) . . . . ?
C44B C47B C48B C49B 137.5(4) . . . . ?
C44B C47B C53B C46B 1.8(5) . . . . ?
C44B C47B C53B C52B -141.4(4) . . . . ?
C45B C23B C24B C13B -144.0(4) . . . . ?
C45B C23B C24B C25B 6.9(6) . . . . ?
C45B C44B C47B C48B -142.7(4) . . . . ?
C45B C44B C47B C53B -2.0(5) . . . . ?
C45B C46B C53B C47B -0.8(5) . . . . ?
C45B C46B C53B C52B 143.1(4) . . . . ?
C47B C44B C45B C23B 142.1(4) . . . . ?
C47B C44B C45B C46B 1.5(5) . . . . ?
C47B C48B C49B C50B -143.6(4) . . . . ?
C47B C48B C49B C51B -1.0(7) . . . . ?
C48B C39B C40B C41B 137.7(5) . . . . ?
C48B C39B C40B C43B -1.4(6) . . . . ?
C48B C47B C53B C46B 141.4(4) . . . . ?
C48B C47B C53B C52B -1.8(7) . . . . ?
C48B C49B C50B C34B 142.7(4) . . . . ?
C48B C49B C50B C38B 0.7(5) . . . . ?
C48B C49B C51B C32B -138.3(4) . . . . ?
C48B C49B C51B C52B -0.8(7) . . . . ?
C49B C51B C52B C53B 1.3(7) . . . . ?
C49B C51B C52B C54B -141.4(4) . . . . ?
C50B C34B C35B C29B 141.2(4) . . . . ?
C50B C34B C35B C36B 0.4(6) . . . . ?
C50B C38B C39B C40B 141.4(4) . . . . ?
C50B C38B C39B C48B 0.5(5) . . . . ?
C50B C49B C51B C32B -0.6(6) . . . . ?
C50B C49B C51B C52B 136.9(4) . . . . ?
C51B C32B C33B C30B 135.6(4) . . . . ?
C51B C32B C33B C34B -1.6(6) . . . . ?
C51B C49B C50B C34B 0.1(6) . . . . ?
C51B C49B C50B C38B -141.8(4) . . . . ?
C51B C52B C53B C46B -139.8(5) . . . . ?
C51B C52B C53B C47B -0.1(7) . . . . ?
C51B C52B C54B C21B 145.4(4) . . . . ?
C51B C52B C54B C31B -1.0(5) . . . . ?
C53B C47B C48B C39B -136.5(5) . . . . ?
C53B C47B C48B C49B 2.2(7) . . . . ?
C53B C52B C54B C21B 2.9(7) . . . . ?
C53B C52B C54B C31B -143.5(4) . . . . ?
C54B C21B C22B C10B -150.5(4) . . . . ?
C54B C21B C22B C46B -0.5(6) . . . . ?
C54B C31B C32B C33B 140.7(4) . . . . ?
C54B C31B C32B C51B -0.3(5) . . . . ?
C54B C52B C53B C46B -1.3(7) . . . . ?
C54B C52B C53B C47B 138.4(5) . . . . ?
C55B C11B C23B C24B 5.3(4) . . . . ?
C55B C11B C23B C45B 153.1(4) . . . . ?
C55B C13B C14B C1B -7.9(7) . . . . ?
C55B C13B C14B C15B 153.9(4) . . . . ?
C55B C13B C24B C23B -12.0(4) . . . . ?
C55B C13B C24B C25B -161.5(3) . . . . ?
C56B C4B C5B C6B -15.0(7) . . . . ?
C56B C4B C5B C18B 146.9(4) . . . . ?
C56B C57B C58B N2B 171.2(4) . . . . ?
C56B C57B C58B C59B -4.3(5) . . . . ?
C57B C1B C2B C3B 3.2(6) . . . . ?
C57B C1B C2B C16B 155.1(4) . . . . ?
C57B C1B C14B C13B 17.5(6) . . . . ?
C57B C1B C14B C15B -145.8(4) . . . . ?
C57B C56B C60B N4B -162.7(4) . . . . ?
C57B C56B C60B C59B 5.8(5) . . . . ?
C57B C58B C59B N1B -175.5(4) . . . . ?
C57B C58B C59B C60B 7.7(5) . . . . ?
C58B N2B C62B C61B 1.2(6) . . . . ?
C58B N2B C62B C63B -178.1(4) . . . . ?
C58B C59B C60B N4B 158.8(5) . . . . ?
C58B C59B C60B C56B -8.1(5) . . . . ?
C59B N1B C61B C62B -4.5(7) . . . . ?
C59B N1B C61B C66B 177.3(6) . . . . ?
C60B N4B C76B C77B 64(2) . . . . ?
C60B N4B C76B C81B -124.9(14) . . . . ?
C60B N4B C1G C1H 69(3) . . . . ?
C60B N4B C1G C1I -97(3) . . . . ?
C60B C56B C57B C1B 163.7(4) . . . . ?
C60B C56B C57B C58B -1.1(5) . . . . ?
C61B N1B C59B C58B -1.9(7) . . . . ?
C61B N1B C59B C60B 174.0(5) . . . . ?
C61B C62B C63B C64B -5.3(7) . . . . ?
C62B N2B C58B C57B 177.4(4) . . . . ?
C62B N2B C58B C59B -7.7(6) . . . . ?
C62B C61B C66B C65B 3.5(10) . . . . ?
C62B C63B C64B C65B 1.8(8) . . . . ?
C63B C64B C65B C66B 4.4(9) . . . . ?
C64B C65B C66B C61B -7.1(11) . . . . ?
C66B C61B C62B N2B -176.7(5) . . . . ?
C66B C61B C62B C63B 2.6(8) . . . . ?
C67B N3B C9B C8B -51.2(6) . . . . ?
C67B N3B C9B C21B 143.6(4) . . . . ?
C67B N3B C12B O5B -1.3(6) . . . . ?
C67B N3B C12B C10B -179.6(3) . . . . ?
C67B C68B C69B C70B 1.4(6) . . . . ?
C68B C67B C72B C71B -2.1(6) . . . . ?
C68B C69B C70B C71B -1.8(6) . . . . ?
C68B C69B C70B C73B 175.4(4) . . . . ?
C69B C70B C71B C72B 0.3(6) . . . . ?
C69B C70B C73B C74B 0.9(7) . . . . ?
C69B C70B C73B C75B 126.9(5) . . . . ?
C70B C71B C72B C67B 1.6(7) . . . . ?
C71B C70B C73B C74B 178.1(4) . . . . ?
C71B C70B C73B C75B -55.9(6) . . . . ?
C72B C67B C68B C69B 0.6(6) . . . . ?
C73B C70B C71B C72B -177.1(4) . . . . ?
C76B N4B C60B C56B 178.9(12) . . . . ?
C76B N4B C60B C59B 13.8(14) . . . . ?
C76B C77B C78B C79B 2(2) . . . . ?
C77B C76B C81B C80B -3(3) . . . . ?
C77B C78B C79B C80B -3(2) . . . . ?
C77B C78B C79B C82B -169.9(12) . . . . ?
C78B C79B C80B C81B 0(2) . . . . ?
C78B C79B C82B C83B 61.9(18) . . . . ?
C78B C79B C82B C84B -62.7(19) . . . . ?
C79B C80B C81B C76B 3(3) . . . . ?
C80B C79B C82B C83B -105.1(18) . . . . ?
C80B C79B C82B C84B 130.3(17) . . . . ?
C81B C76B C77B C78B 1(2) . . . . ?
C82B C79B C80B C81B 166.8(14) . . . . ?
C1A C1C C1E C1D 158(2) . . . . ?
C1A C1C C1E C1J -76(3) . . . . ?
C1A C1C C1F C1H -11(3) . . . . ?
C1C C1A C1I C1G -7(4) . . . . ?
C1C C1F C1H C1G 12(4) . . . . ?
C1E C1C C1F C1H -154(2) . . . . ?
C1F C1C C1E C1D -63(2) . . . . ?
C1F C1C C1E C1J 63(3) . . . . ?
C1G N4B C60B C56B 169.4(18) . . . . ?
C1G N4B C60B C59B 4.3(19) . . . . ?
C1H C1G C1I C1A 6(4) . . . . ?
C1I C1A C1C C1E 148(2) . . . . ?
C1I C1A C1C C1F 8(3) . . . . ?
C1I C1G C1H C1F -9(4) . . . . ?
C84 C82 C83 C83 -176(3) . . . 3_666 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.467
_oxdiff_exptl_absorpt_empirical_full_min 0.618
####################################################################### 
# 
# 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_tx9275_tw_sq
_database_code_depnum_ccdc_archive 'CCDC 2116051'
loop_
_audit_author_name
_audit_author_address
Gan 'Peking University'
_audit_update_record             
;
2021-10-16 deposited with the CCDC.	2021-12-06 downloaded from the CCDC.
;
_audit_creation_date             2021-09-24
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C75 H17 N3 O6, O'
_chemical_formula_sum            'C75 H17 N3 O7'
_chemical_formula_weight         1071.92
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNOCl
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   11.3084(3)
_cell_length_b                   14.1448(4)
_cell_length_c                   15.9648(6)
_cell_angle_alpha                93.273(3)
_cell_angle_beta                 98.579(3)
_cell_angle_gamma                106.533(3)
_cell_volume                     2407.30(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11314
_cell_measurement_temperature    169.95(10)
_cell_measurement_theta_max      73.9440
_cell_measurement_theta_min      2.8440
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.781
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75292
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            9372
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.266
_diffrn_reflns_theta_min         2.815
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.95(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -16.00  11.00   0.50    0.80    --  -47.20  19.00 -60.00   54
  2  ω    -17.00   9.00   0.50    0.80    --  -47.20  19.00-150.00   52
  3  ω    -18.00  22.00   0.50    0.80    --  -47.20  19.00-180.00   80
  4  ω    -71.00 -10.00   0.50    0.80    --  -47.20 112.00 -92.00  122
  5  ω    -68.00  14.00   0.50    0.80    --  -47.20  77.00-120.00  164
  6  ω    -55.00 -26.00   0.50    2.50    --  -99.00 140.00-178.87   58
  7  ω    -73.00 -40.00   0.50    2.50    --  -99.00 125.00 -90.00   66
  8  ω    -64.00 -37.00   0.50    2.50    --  -99.00  61.00-120.00   54
  9  ω    -68.00 -26.00   0.50    2.50    --  -99.00  61.00-150.00   84
 10  ω   -106.00 -74.00   0.50    2.50    --  -99.00 112.00 -92.00   64
 11  ω   -111.00 -77.00   0.50    2.50    --  -99.00 125.00 -60.00   68
 12  ω    -68.00 -33.00   0.50    2.50    --  -99.00 125.00   0.00   70
 13  ω    -65.00 -38.00   0.50    2.50    --  -99.00 125.00  30.00   54
 14  ω    -67.00 -36.00   0.50    2.50    --  -99.00  61.00  30.00   62
 15  ω    -23.00  18.00   0.50    0.80    --  -47.20  19.00 150.00   82
 16  ω     11.00  85.00   0.50    0.80    --   47.20-112.00 174.00  148
 17  ω     62.00  88.00   0.50    2.50    --  103.25-112.00 174.00   52
 18  ω     47.00 105.00   0.50    2.50    --  103.25 -94.00 150.00  116
 19  ω     41.00 105.00   0.50    2.50    --  103.25 -94.00  90.00  128
 20  ω     52.00 102.00   0.50    2.50    --  103.25-125.00   0.00  100
 21  ω     66.00  93.00   0.50    2.50    --  103.25 -94.00 -30.00   54
 22  ω     37.00  67.00   0.50    2.50    --  103.25 -94.00 -90.00   60
 23  ω     49.00  88.00   0.50    2.50    --  103.25 -94.00-150.00   78
 24  ω     31.00  56.00   0.50    2.50    --  103.25 -61.00-180.00   50
 25  ω     90.00 167.00   0.50    2.50    --  103.25  15.00-180.00  154
 26  ω    132.00 168.00   0.50    2.50    --  103.25  45.00-120.00   72
 27  ω    119.00 158.00   0.50    2.50    --  103.25 112.00 -92.00   78
 28  ω     95.00 127.00   0.50    2.50    --  103.25  45.00-120.00   64
 29  ω     32.00  74.00   0.50    2.50    --  103.25 -61.00  90.00   84
 30  ω     32.00  97.00   0.50    2.50    --  103.25 -94.00  60.00  130
 31  ω     -2.00  28.00   0.50    0.80    --   47.20 -19.00 -90.00   60
 32  ω    130.00 165.00   0.50    2.50    --  103.25 125.00 120.00   70
 33  ω     99.00 126.00   0.50    2.50    --  103.25 125.00 120.00   54
 34  ω   -105.00 -74.00   0.50    0.80    --  -47.20-125.00 -30.00   62
 35  ω   -117.00 -76.00   0.50    0.80    --  -47.20-125.00 -90.00   82
 36  ω   -108.00 -81.00   0.50    0.80    --  -47.20-125.00 -60.00   54
 37  ω   -133.00 -87.00   0.50    2.50    --  -99.00 -30.00 -90.00   92
 38  ω   -141.00 -90.00   0.50    2.50    --  -99.00 -48.00  18.12  102
 39  ω   -141.00 -86.00   0.50    2.50    --  -99.00 -45.00  94.30  110
 40  ω   -168.00-127.00   0.50    2.50    --  -99.00-112.00 174.00   82
 41  ω   -166.00 -86.00   0.50    2.50    --  -99.00 -15.00 -60.00  160
 42  ω   -164.00 -86.00   0.50    2.50    --  -99.00 -46.00-119.50  156
 43  ω   -111.00 -75.00   0.50    2.50    --  -99.00 125.00  30.00   72
 44  ω   -112.00 -73.00   0.50    2.50    --  -99.00 125.00   0.00   78
 45  ω   -123.00 -96.00   0.50    2.50    --  -99.00 141.00  92.97   54
 46  ω   -111.00 -86.00   0.50    2.50    --  -99.00 125.00 -90.00   50
 47  ω   -122.00 -82.00   0.50    2.50    --  -99.00 140.00-178.87   80
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0417476000
_diffrn_orient_matrix_UB_12      -0.0605142000
_diffrn_orient_matrix_UB_13      0.0732799000
_diffrn_orient_matrix_UB_21      0.1121728000
_diffrn_orient_matrix_UB_22      0.0695554000
_diffrn_orient_matrix_UB_23      0.0625277000
_diffrn_orient_matrix_UB_31      -0.0805634000
_diffrn_orient_matrix_UB_32      0.0674639000
_diffrn_orient_matrix_UB_33      0.0187142000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8127
_reflns_number_total             9372
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.610
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.841
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     771
_refine_ls_number_reflns         9372
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1310
_refine_ls_R_factor_gt           0.1229
_refine_ls_restrained_S_all      2.841
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3513
_refine_ls_wR_factor_ref         0.3546
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.923(3)
 0.077(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
3.a Ternary CH refined with riding coordinates:
 C73(H73)
3.b Aromatic/amide H refined with riding coordinates:
 C62(H62), C63(H63), C64(H64), C65(H65), C68(H68), C69(H69), C71(H71), C72(H72)
3.c Idealised Me refined as rotating group:
 C74(H74A,H74B,H74C), C75(H75A,H75B,H75C)
3.d Idealised tetrahedral OH refined as rotating group:
 O4(H4), O5(H5)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.5184(3) 0.8913(3) 0.4577(2) 0.0594(9) Uani 1 1 d . . . . .
O2 O 0.6182(4) 1.0256(3) 0.4065(3) 0.0741(11) Uani 1 1 d . . . . .
O3 O 0.6973(3) 0.9272(3) 0.2625(3) 0.0599(9) Uani 1 1 d . . . . .
O4 O 0.7974(3) 0.7025(3) 0.1229(2) 0.0540(8) Uani 1 1 d . . . . .
H4 H 0.835262 0.760992 0.121212 0.081 Uiso 1 1 calc R U . . .
O5 O 0.7595(3) 0.5178(2) 0.3629(3) 0.0583(9) Uani 1 1 d . . . . .
H5 H 0.799709 0.544218 0.409569 0.088 Uiso 1 1 calc R U . . .
O6 O 0.6616(3) 0.7517(3) 0.4831(2) 0.0594(9) Uani 1 1 d . . . . .
N1 N 0.9256(3) 0.8851(3) 0.2380(3) 0.0489(9) Uani 1 1 d . . . . .
N2 N 1.0278(3) 0.8931(3) 0.4151(3) 0.0487(9) Uani 1 1 d . . . . .
N3 N 0.8863(3) 0.6820(3) 0.4676(3) 0.0491(9) Uani 1 1 d . . . . .
C1 C 0.5320(5) 0.9519(4) 0.3921(4) 0.0552(12) Uani 1 1 d . . . . .
C2 C 0.4392(5) 0.9164(4) 0.3129(4) 0.0549(12) Uani 1 1 d . . . . .
C3 C 0.3117(5) 0.8627(4) 0.3228(4) 0.0582(13) Uani 1 1 d . . . . .
C4 C 0.2987(5) 0.8071(4) 0.3949(4) 0.0614(14) Uani 1 1 d . . . . .
C5 C 0.4150(5) 0.8089(4) 0.4474(3) 0.0528(11) Uani 1 1 d . . . . .
C6 C 0.4374(5) 0.7239(4) 0.4735(3) 0.0527(11) Uani 1 1 d . . . . .
C7 C 0.5546(5) 0.6978(4) 0.4691(3) 0.0506(11) Uani 1 1 d . . . . .
C8 C 0.5121(4) 0.5888(4) 0.4332(3) 0.0497(11) Uani 1 1 d . . . . .
C9 C 0.5593(4) 0.5434(3) 0.3740(3) 0.0471(10) Uani 1 1 d . . . . .
C10 C 0.6783(4) 0.5731(3) 0.3315(3) 0.0438(10) Uani 1 1 d . . . . .
C11 C 0.7556(4) 0.6810(3) 0.3336(3) 0.0405(9) Uani 1 1 d . . . . .
C12 C 0.7654(4) 0.7336(3) 0.2652(3) 0.0415(9) Uani 1 1 d . . . . .
C13 C 0.7024(4) 0.6959(3) 0.1744(3) 0.0434(9) Uani 1 1 d . . . . .
C14 C 0.6294(4) 0.5866(3) 0.1720(3) 0.0413(9) Uani 1 1 d . . . . .
C15 C 0.6199(4) 0.5331(3) 0.2392(3) 0.0470(10) Uani 1 1 d . . . . .
C16 C 0.5988(4) 0.7352(4) 0.1261(3) 0.0456(10) Uani 1 1 d . . . . .
C17 C 0.5573(4) 0.8162(3) 0.1413(3) 0.0454(10) Uani 1 1 d . . . . .
C18 C 0.5960(5) 0.8936(3) 0.2182(3) 0.0496(10) Uani 1 1 d . . . . .
C19 C 0.4726(5) 0.9112(3) 0.2353(4) 0.0535(12) Uani 1 1 d . . . . .
C20 C 0.3832(5) 0.8688(4) 0.1615(4) 0.0596(13) Uani 1 1 d . . . . .
C21 C 0.4328(5) 0.8138(4) 0.1026(3) 0.0544(12) Uani 1 1 d . . . . .
C22 C 0.3549(5) 0.7358(5) 0.0476(3) 0.0569(12) Uani 1 1 d . . . . .
C23 C 0.3954(5) 0.6506(4) 0.0305(3) 0.0551(12) Uani 1 1 d . . . . .
C24 C 0.5144(5) 0.6513(4) 0.0707(3) 0.0514(11) Uani 1 1 d . . . . .
C25 C 0.5301(4) 0.5595(4) 0.1000(3) 0.0497(11) Uani 1 1 d . . . . .
C26 C 0.4294(4) 0.4762(4) 0.0931(3) 0.0508(11) Uani 1 1 d . . . . .
C27 C 0.3046(5) 0.4771(4) 0.0543(3) 0.0586(13) Uani 1 1 d . . . . .
C28 C 0.2889(5) 0.5624(4) 0.0233(3) 0.0580(13) Uani 1 1 d . . . . .
C29 C 0.1813(5) 0.5953(5) 0.0375(3) 0.0634(14) Uani 1 1 d . . . . .
C30 C 0.2210(5) 0.7036(5) 0.0515(3) 0.0661(15) Uani 1 1 d . . . . .
C31 C 0.1746(5) 0.7517(5) 0.1099(4) 0.0666(15) Uani 1 1 d . . . . .
C32 C 0.2544(5) 0.8339(4) 0.1662(4) 0.0621(14) Uani 1 1 d . . . . .
C33 C 0.2217(5) 0.8312(4) 0.2493(4) 0.0623(13) Uani 1 1 d . . . . .
C34 C 0.1123(5) 0.7426(5) 0.2430(4) 0.0635(14) Uani 1 1 d . . . . .
C35 C 0.1031(4) 0.6890(5) 0.3120(4) 0.0637(14) Uani 1 1 d . . . . .
C36 C 0.1974(4) 0.7194(5) 0.3876(4) 0.0590(13) Uani 1 1 d . . . . .
C37 C 0.3357(5) 0.6352(4) 0.4583(3) 0.0562(12) Uani 1 1 d . . . . .
C38 C 0.2150(4) 0.6335(5) 0.4223(3) 0.0589(13) Uani 1 1 d . . . . .
C39 C 0.3003(5) 0.4681(4) 0.3887(4) 0.0641(14) Uani 1 1 d . . . . .
C40 C 0.3795(4) 0.5521(4) 0.4373(3) 0.0520(11) Uani 1 1 d . . . . .
C41 C 0.3470(5) 0.4173(4) 0.3280(4) 0.0623(13) Uani 1 1 d . . . . .
C42 C 0.4732(4) 0.4552(3) 0.3205(3) 0.0500(11) Uani 1 1 d . . . . .
C43 C 0.5103(4) 0.4526(3) 0.2384(4) 0.0513(11) Uani 1 1 d . . . . .
C44 C 0.4186(5) 0.4190(3) 0.1652(4) 0.0566(12) Uani 1 1 d . . . . .
C45 C 0.2859(5) 0.3861(4) 0.1717(4) 0.0614(13) Uani 1 1 d . . . . .
C46 C 0.2530(5) 0.3831(4) 0.2520(4) 0.0663(15) Uani 1 1 d . . . . .
C47 C 0.2174(5) 0.4207(4) 0.1032(4) 0.0665(15) Uani 1 1 d . . . . .
C48 C 0.1128(5) 0.4522(5) 0.1172(4) 0.0656(15) Uani 1 1 d . . . . .
C49 C 0.0978(5) 0.5399(5) 0.0832(4) 0.0692(16) Uani 1 1 d . . . . .
C50 C 0.0469(4) 0.5916(5) 0.1444(4) 0.0682(16) Uani 1 1 d . . . . .
C51 C 0.0849(4) 0.6958(5) 0.1584(4) 0.0665(15) Uani 1 1 d . . . . .
C52 C 0.0347(4) 0.5323(5) 0.2187(4) 0.0658(15) Uani 1 1 d . . . . .
C53 C 0.0769(4) 0.4481(4) 0.2005(4) 0.0658(15) Uani 1 1 d . . . . .
C54 C 0.1437(5) 0.4145(4) 0.2667(4) 0.0692(15) Uani 1 1 d . . . . .
C55 C 0.1730(5) 0.4651(5) 0.3519(4) 0.0678(15) Uani 1 1 d . . . . .
C56 C 0.1339(5) 0.5468(5) 0.3688(4) 0.0640(14) Uani 1 1 d . . . . .
C57 C 0.0620(4) 0.5821(5) 0.3005(4) 0.0637(14) Uani 1 1 d . . . . .
C58 C 0.8592(4) 0.7321(3) 0.4061(3) 0.0441(10) Uani 1 1 d . . . . .
C59 C 0.9267(4) 0.8255(3) 0.3764(3) 0.0423(9) Uani 1 1 d . . . . .
C60 C 0.8740(4) 0.8227(3) 0.2885(3) 0.0434(9) Uani 1 1 d . . . . .
C61 C 1.0340(4) 0.9576(3) 0.2773(3) 0.0483(10) Uani 1 1 d . . . . .
C62 C 1.0982(5) 1.0262(4) 0.2267(4) 0.0645(14) Uani 1 1 d . . . . .
H62 H 1.067245 1.023693 0.169031 0.077 Uiso 1 1 calc R U . . .
C63 C 1.2083(6) 1.0976(4) 0.2642(5) 0.0700(15) Uani 1 1 d . . . . .
H63 H 1.251488 1.143200 0.231387 0.084 Uiso 1 1 calc R U . . .
C64 C 1.2544(5) 1.1017(4) 0.3498(4) 0.0645(15) Uani 1 1 d . . . . .
H64 H 1.328776 1.149880 0.373590 0.077 Uiso 1 1 calc R U . . .
C65 C 1.1943(5) 1.0378(4) 0.3993(4) 0.0629(14) Uani 1 1 d . . . . .
H65 H 1.226052 1.043325 0.457189 0.076 Uiso 1 1 calc R U . . .
C66 C 1.0824(4) 0.9617(3) 0.3640(3) 0.0498(11) Uani 1 1 d . . . . .
C67 C 0.9866(4) 0.7180(3) 0.5366(3) 0.0433(9) Uani 1 1 d . . . . .
C68 C 1.0502(4) 0.6514(3) 0.5616(3) 0.0426(9) Uani 1 1 d . . . . .
H68 H 1.025968 0.588255 0.532366 0.051 Uiso 1 1 calc R U . . .
C69 C 1.1488(4) 0.6766(4) 0.6288(3) 0.0481(10) Uani 1 1 d . . . . .
H69 H 1.192289 0.631554 0.643655 0.058 Uiso 1 1 calc R U . . .
C70 C 1.1828(4) 0.7697(4) 0.6742(3) 0.0498(10) Uani 1 1 d . . . . .
C71 C 1.1162(5) 0.8356(4) 0.6510(3) 0.0571(12) Uani 1 1 d . . . . .
H71 H 1.137660 0.897575 0.681975 0.069 Uiso 1 1 calc R U . . .
C72 C 1.0184(4) 0.8105(4) 0.5827(3) 0.0528(11) Uani 1 1 d . . . . .
H72 H 0.974352 0.855232 0.567717 0.063 Uiso 1 1 calc R U . . .
C73 C 1.2953(5) 0.7967(5) 0.7476(4) 0.0711(16) Uani 1 1 d . . . . .
H73 H 1.307412 0.863942 0.773647 0.085 Uiso 1 1 calc R U . . .
C74 C 1.2684(10) 0.7232(11) 0.8155(6) 0.142(5) Uani 1 1 d . . . . .
H74A H 1.240480 0.656462 0.788306 0.214 Uiso 1 1 calc R U . . .
H74B H 1.204627 0.735264 0.844305 0.214 Uiso 1 1 calc R U . . .
H74C H 1.343584 0.732235 0.856034 0.214 Uiso 1 1 calc R U . . .
C75 C 1.4158(6) 0.7926(6) 0.7160(5) 0.086(2) Uani 1 1 d . . . . .
H75A H 1.485178 0.814283 0.762306 0.128 Uiso 1 1 calc R U . . .
H75B H 1.430502 0.835134 0.671465 0.128 Uiso 1 1 calc R U . . .
H75C H 1.406894 0.725730 0.694323 0.128 Uiso 1 1 calc R U . . .
O7 O 0.3575(6) 0.6410(5) 0.2425(4) 0.1075(18) 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
O1 C1 1.389(7) . ?
O1 C5 1.378(7) . ?
O2 C1 1.190(7) . ?
O3 C18 1.203(6) . ?
O4 H4 0.8200 . ?
O4 C13 1.433(5) . ?
O5 H5 0.8200 . ?
O5 C10 1.422(5) . ?
O6 C7 1.212(6) . ?
N1 C60 1.302(6) . ?
N1 C61 1.389(6) . ?
N2 C59 1.305(6) . ?
N2 C66 1.375(7) . ?
N3 C58 1.293(6) . ?
N3 C67 1.412(6) . ?
C1 C2 1.478(8) . ?
C2 C3 1.463(8) . ?
C2 C19 1.352(8) . ?
C3 C4 1.433(9) . ?
C3 C33 1.393(8) . ?
C4 C5 1.444(8) . ?
C4 C36 1.414(8) . ?
C5 C6 1.372(8) . ?
C6 C7 1.484(7) . ?
C6 C37 1.420(8) . ?
C7 C8 1.527(7) . ?
C8 C9 1.367(7) . ?
C8 C40 1.453(6) . ?
C9 C10 1.560(6) . ?
C9 C42 1.474(7) . ?
C10 C11 1.523(6) . ?
C10 C15 1.526(7) . ?
C11 C12 1.355(6) . ?
C11 C58 1.502(6) . ?
C12 C13 1.511(6) . ?
C12 C60 1.472(6) . ?
C13 C14 1.526(6) . ?
C13 C16 1.557(6) . ?
C14 C15 1.347(7) . ?
C14 C25 1.430(6) . ?
C15 C43 1.422(6) . ?
C16 C17 1.378(6) . ?
C16 C24 1.444(7) . ?
C17 C18 1.521(7) . ?
C17 C21 1.441(6) . ?
C18 C19 1.545(7) . ?
C19 C20 1.410(8) . ?
C20 C21 1.459(8) . ?
C20 C32 1.413(8) . ?
C21 C22 1.367(8) . ?
C22 C23 1.433(8) . ?
C22 C30 1.464(8) . ?
C23 C24 1.399(7) . ?
C23 C28 1.451(8) . ?
C24 C25 1.453(8) . ?
C25 C26 1.372(7) . ?
C26 C27 1.458(7) . ?
C26 C44 1.444(8) . ?
C27 C28 1.376(9) . ?
C27 C47 1.440(9) . ?
C28 C29 1.463(7) . ?
C29 C30 1.463(10) . ?
C29 C49 1.374(9) . ?
C30 C31 1.372(9) . ?
C31 C32 1.420(9) . ?
C31 C51 1.449(9) . ?
C32 C33 1.430(9) . ?
C33 C34 1.475(9) . ?
C34 C35 1.372(9) . ?
C34 C51 1.420(9) . ?
C35 C36 1.440(8) . ?
C35 C57 1.441(9) . ?
C36 C38 1.415(9) . ?
C37 C38 1.394(7) . ?
C37 C40 1.440(8) . ?
C38 C56 1.443(8) . ?
C39 C40 1.378(8) . ?
C39 C41 1.423(9) . ?
C39 C55 1.458(9) . ?
C41 C42 1.400(7) . ?
C41 C46 1.447(9) . ?
C42 C43 1.437(8) . ?
C43 C44 1.400(7) . ?
C44 C45 1.461(7) . ?
C45 C46 1.387(9) . ?
C45 C47 1.435(9) . ?
C46 C54 1.473(9) . ?
C47 C48 1.419(8) . ?
C48 C49 1.425(10) . ?
C48 C53 1.448(9) . ?
C49 C50 1.465(9) . ?
C50 C51 1.408(10) . ?
C50 C52 1.492(10) . ?
C52 C53 1.434(9) . ?
C52 C57 1.395(9) . ?
C53 C54 1.392(10) . ?
C54 C55 1.445(9) . ?
C55 C56 1.378(9) . ?
C56 C57 1.459(9) . ?
C58 C59 1.470(7) . ?
C59 C60 1.434(7) . ?
C61 C62 1.409(8) . ?
C61 C66 1.402(8) . ?
C62 H62 0.9300 . ?
C62 C63 1.386(9) . ?
C63 H63 0.9300 . ?
C63 C64 1.379(10) . ?
C64 H64 0.9300 . ?
C64 C65 1.341(9) . ?
C65 H65 0.9300 . ?
C65 C66 1.422(7) . ?
C67 C68 1.381(6) . ?
C67 C72 1.388(7) . ?
C68 H68 0.9300 . ?
C68 C69 1.377(6) . ?
C69 H69 0.9300 . ?
C69 C70 1.388(7) . ?
C70 C71 1.390(7) . ?
C70 C73 1.537(7) . ?
C71 H71 0.9300 . ?
C71 C72 1.383(7) . ?
C72 H72 0.9300 . ?
C73 H73 0.9800 . ?
C73 C74 1.548(12) . ?
C73 C75 1.537(10) . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?

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
C5 O1 C1 118.5(4) . . ?
C13 O4 H4 109.5 . . ?
C10 O5 H5 109.5 . . ?
C60 N1 C61 114.3(4) . . ?
C59 N2 C66 114.3(4) . . ?
C58 N3 C67 125.2(4) . . ?
O1 C1 C2 116.2(4) . . ?
O2 C1 O1 115.7(5) . . ?
O2 C1 C2 128.0(6) . . ?
C3 C2 C1 116.5(5) . . ?
C19 C2 C1 122.6(5) . . ?
C19 C2 C3 119.1(5) . . ?
C4 C3 C2 116.8(4) . . ?
C33 C3 C2 117.6(5) . . ?
C33 C3 C4 119.1(5) . . ?
C3 C4 C5 115.0(5) . . ?
C36 C4 C3 118.7(5) . . ?
C36 C4 C5 117.3(5) . . ?
O1 C5 C4 121.0(5) . . ?
C6 C5 O1 115.6(4) . . ?
C6 C5 C4 121.8(5) . . ?
C5 C6 C7 124.5(5) . . ?
C5 C6 C37 117.8(5) . . ?
C37 C6 C7 108.4(5) . . ?
O6 C7 C6 128.6(5) . . ?
O6 C7 C8 126.0(5) . . ?
C6 C7 C8 105.2(4) . . ?
C9 C8 C7 128.3(4) . . ?
C9 C8 C40 119.1(5) . . ?
C40 C8 C7 106.2(4) . . ?
C8 C9 C10 135.3(4) . . ?
C8 C9 C42 117.6(4) . . ?
C42 C9 C10 105.5(4) . . ?
O5 C10 C9 108.6(4) . . ?
O5 C10 C11 108.6(3) . . ?
O5 C10 C15 108.9(3) . . ?
C11 C10 C9 121.6(3) . . ?
C11 C10 C15 108.5(4) . . ?
C15 C10 C9 99.9(3) . . ?
C12 C11 C10 125.5(4) . . ?
C12 C11 C58 110.1(4) . . ?
C58 C11 C10 122.1(4) . . ?
C11 C12 C13 126.2(4) . . ?
C11 C12 C60 108.3(4) . . ?
C60 C12 C13 123.3(4) . . ?
O4 C13 C12 108.5(3) . . ?
O4 C13 C14 108.0(3) . . ?
O4 C13 C16 108.3(4) . . ?
C12 C13 C14 108.1(4) . . ?
C12 C13 C16 122.9(3) . . ?
C14 C13 C16 100.1(3) . . ?
C15 C14 C13 126.3(4) . . ?
C15 C14 C25 119.2(4) . . ?
C25 C14 C13 109.5(4) . . ?
C14 C15 C10 125.3(4) . . ?
C14 C15 C43 119.6(4) . . ?
C43 C15 C10 108.8(4) . . ?
C17 C16 C13 133.8(4) . . ?
C17 C16 C24 117.7(4) . . ?
C24 C16 C13 105.7(4) . . ?
C16 C17 C18 129.2(4) . . ?
C16 C17 C21 119.4(4) . . ?
C21 C17 C18 106.7(4) . . ?
O3 C18 C17 128.5(4) . . ?
O3 C18 C19 126.2(4) . . ?
C17 C18 C19 104.8(4) . . ?
C2 C19 C18 124.8(4) . . ?
C2 C19 C20 121.6(5) . . ?
C20 C19 C18 105.9(4) . . ?
C19 C20 C21 111.4(4) . . ?
C19 C20 C32 120.6(5) . . ?
C32 C20 C21 118.4(5) . . ?
C17 C21 C20 108.4(4) . . ?
C22 C21 C17 122.7(5) . . ?
C22 C21 C20 120.8(5) . . ?
C21 C22 C23 119.2(4) . . ?
C21 C22 C30 119.5(5) . . ?
C23 C22 C30 109.2(5) . . ?
C22 C23 C28 108.6(4) . . ?
C24 C23 C22 118.1(5) . . ?
C24 C23 C28 120.9(5) . . ?
C16 C24 C25 110.0(4) . . ?
C23 C24 C16 122.8(5) . . ?
C23 C24 C25 118.2(5) . . ?
C14 C25 C24 106.8(4) . . ?
C26 C25 C14 122.8(5) . . ?
C26 C25 C24 120.8(4) . . ?
C25 C26 C27 120.7(5) . . ?
C25 C26 C44 117.9(4) . . ?
C44 C26 C27 108.7(4) . . ?
C28 C27 C26 119.3(5) . . ?
C28 C27 C47 120.5(5) . . ?
C47 C27 C26 107.3(5) . . ?
C23 C28 C29 107.1(5) . . ?
C27 C28 C23 120.1(4) . . ?
C27 C28 C29 120.4(6) . . ?
C30 C29 C28 108.8(5) . . ?
C49 C29 C28 118.5(6) . . ?
C49 C29 C30 120.5(5) . . ?
C29 C30 C22 106.2(5) . . ?
C31 C30 C22 120.0(5) . . ?
C31 C30 C29 120.6(6) . . ?
C30 C31 C32 120.9(5) . . ?
C30 C31 C51 120.5(6) . . ?
C32 C31 C51 106.4(5) . . ?
C20 C32 C31 120.2(5) . . ?
C20 C32 C33 117.1(5) . . ?
C31 C32 C33 111.1(6) . . ?
C3 C33 C32 121.9(5) . . ?
C3 C33 C34 122.3(6) . . ?
C32 C33 C34 105.4(5) . . ?
C35 C34 C33 117.7(5) . . ?
C35 C34 C51 121.8(6) . . ?
C51 C34 C33 108.1(5) . . ?
C34 C35 C36 120.5(5) . . ?
C34 C35 C57 120.7(5) . . ?
C36 C35 C57 107.7(5) . . ?
C4 C36 C35 121.6(6) . . ?
C4 C36 C38 120.6(5) . . ?
C38 C36 C35 108.5(5) . . ?
C6 C37 C40 110.0(4) . . ?
C38 C37 C6 122.2(5) . . ?
C38 C37 C40 119.0(5) . . ?
C36 C38 C56 109.1(5) . . ?
C37 C38 C36 118.5(5) . . ?
C37 C38 C56 119.7(5) . . ?
C40 C39 C41 119.4(5) . . ?
C40 C39 C55 120.3(6) . . ?
C41 C39 C55 107.9(5) . . ?
C37 C40 C8 108.6(4) . . ?
C39 C40 C8 122.9(5) . . ?
C39 C40 C37 120.8(5) . . ?
C39 C41 C46 109.3(5) . . ?
C42 C41 C39 118.0(5) . . ?
C42 C41 C46 119.5(5) . . ?
C41 C42 C9 122.8(5) . . ?
C41 C42 C43 120.3(5) . . ?
C43 C42 C9 108.3(4) . . ?
C15 C43 C42 109.0(4) . . ?
C44 C43 C15 121.6(5) . . ?
C44 C43 C42 119.6(5) . . ?
C26 C44 C45 106.9(5) . . ?
C43 C44 C26 118.2(4) . . ?
C43 C44 C45 120.6(5) . . ?
C46 C45 C44 118.6(5) . . ?
C46 C45 C47 121.6(5) . . ?
C47 C45 C44 108.4(5) . . ?
C41 C46 C54 107.2(6) . . ?
C45 C46 C41 121.1(5) . . ?
C45 C46 C54 119.1(6) . . ?
C45 C47 C27 108.7(5) . . ?
C48 C47 C27 119.4(6) . . ?
C48 C47 C45 119.7(6) . . ?
C47 C48 C49 119.0(6) . . ?
C47 C48 C53 119.1(6) . . ?
C49 C48 C53 109.2(5) . . ?
C29 C49 C48 122.3(5) . . ?
C29 C49 C50 118.7(6) . . ?
C48 C49 C50 108.0(6) . . ?
C49 C50 C52 107.0(6) . . ?
C51 C50 C49 121.1(6) . . ?
C51 C50 C52 119.4(5) . . ?
C34 C51 C31 109.0(5) . . ?
C50 C51 C31 118.6(6) . . ?
C50 C51 C34 119.3(6) . . ?
C53 C52 C50 107.1(5) . . ?
C57 C52 C50 118.8(6) . . ?
C57 C52 C53 121.4(6) . . ?
C52 C53 C48 108.6(6) . . ?
C54 C53 C48 121.0(5) . . ?
C54 C53 C52 118.8(6) . . ?
C53 C54 C46 119.5(6) . . ?
C53 C54 C55 120.7(6) . . ?
C55 C54 C46 107.3(5) . . ?
C54 C55 C39 108.3(5) . . ?
C56 C55 C39 118.4(5) . . ?
C56 C55 C54 120.3(6) . . ?
C38 C56 C57 106.8(5) . . ?
C55 C56 C38 121.5(5) . . ?
C55 C56 C57 119.8(6) . . ?
C35 C57 C56 107.9(5) . . ?
C52 C57 C35 119.9(6) . . ?
C52 C57 C56 119.0(6) . . ?
N3 C58 C11 118.9(4) . . ?
N3 C58 C59 133.7(4) . . ?
C59 C58 C11 105.4(4) . . ?
N2 C59 C58 128.5(4) . . ?
N2 C59 C60 123.8(4) . . ?
C60 C59 C58 107.0(4) . . ?
N1 C60 C12 127.5(4) . . ?
N1 C60 C59 123.2(4) . . ?
C59 C60 C12 108.9(4) . . ?
N1 C61 C62 118.1(5) . . ?
N1 C61 C66 122.0(4) . . ?
C66 C61 C62 119.9(5) . . ?
C61 C62 H62 120.5 . . ?
C63 C62 C61 119.0(6) . . ?
C63 C62 H62 120.5 . . ?
C62 C63 H63 119.7 . . ?
C64 C63 C62 120.7(6) . . ?
C64 C63 H63 119.7 . . ?
C63 C64 H64 119.3 . . ?
C65 C64 C63 121.4(5) . . ?
C65 C64 H64 119.3 . . ?
C64 C65 H65 119.8 . . ?
C64 C65 C66 120.4(6) . . ?
C66 C65 H65 119.8 . . ?
N2 C66 C61 122.4(4) . . ?
N2 C66 C65 119.0(5) . . ?
C61 C66 C65 118.6(5) . . ?
C68 C67 N3 115.4(4) . . ?
C68 C67 C72 119.5(4) . . ?
C72 C67 N3 124.9(4) . . ?
C67 C68 H68 119.3 . . ?
C69 C68 C67 121.3(4) . . ?
C69 C68 H68 119.3 . . ?
C68 C69 H69 120.2 . . ?
C68 C69 C70 119.6(4) . . ?
C70 C69 H69 120.2 . . ?
C69 C70 C71 119.2(4) . . ?
C69 C70 C73 118.4(5) . . ?
C71 C70 C73 122.4(5) . . ?
C70 C71 H71 119.5 . . ?
C72 C71 C70 121.1(5) . . ?
C72 C71 H71 119.5 . . ?
C67 C72 H72 120.3 . . ?
C71 C72 C67 119.3(4) . . ?
C71 C72 H72 120.3 . . ?
C70 C73 H73 109.0 . . ?
C70 C73 C74 109.4(5) . . ?
C70 C73 C75 111.5(5) . . ?
C74 C73 H73 109.0 . . ?
C75 C73 H73 109.0 . . ?
C75 C73 C74 108.9(8) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O4 H4 N1 0.82 2.38 2.947(5) 127.5 . yes
O5 H5 N3 0.82 2.01 2.682(6) 138.3 . yes

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
O1 C1 C2 C3 35.1(5) . . . . ?
O1 C1 C2 C19 -129.3(5) . . . . ?
O1 C5 C6 C7 -32.5(7) . . . . ?
O1 C5 C6 C37 -175.3(4) . . . . ?
O2 C1 C2 C3 -146.0(5) . . . . ?
O2 C1 C2 C19 49.6(7) . . . . ?
O3 C18 C19 C2 -38.3(8) . . . . ?
O3 C18 C19 C20 172.2(5) . . . . ?
O4 C13 C14 C15 118.6(4) . . . . ?
O4 C13 C14 C25 -87.0(4) . . . . ?
O4 C13 C16 C17 -113.9(5) . . . . ?
O4 C13 C16 C24 86.1(4) . . . . ?
O5 C10 C11 C12 121.1(4) . . . . ?
O5 C10 C11 C58 -40.1(5) . . . . ?
O5 C10 C15 C14 -121.7(4) . . . . ?
O5 C10 C15 C43 86.7(4) . . . . ?
O6 C7 C8 C9 -35.6(8) . . . . ?
O6 C7 C8 C40 173.1(5) . . . . ?
N1 C61 C62 C63 -178.4(5) . . . . ?
N1 C61 C66 N2 1.7(6) . . . . ?
N1 C61 C66 C65 179.6(4) . . . . ?
N2 C59 C60 N1 3.3(6) . . . . ?
N2 C59 C60 C12 176.7(3) . . . . ?
N3 C58 C59 N2 -13.4(8) . . . . ?
N3 C58 C59 C60 156.8(5) . . . . ?
N3 C67 C68 C69 -179.1(4) . . . . ?
N3 C67 C72 C71 177.7(5) . . . . ?
C1 O1 C5 C4 -29.0(6) . . . . ?
C1 O1 C5 C6 137.1(4) . . . . ?
C1 C2 C3 C4 -30.4(6) . . . . ?
C1 C2 C3 C33 178.1(4) . . . . ?
C1 C2 C19 C18 29.3(7) . . . . ?
C1 C2 C19 C20 174.3(4) . . . . ?
C2 C3 C4 C5 -1.9(6) . . . . ?
C2 C3 C4 C36 -148.3(4) . . . . ?
C2 C3 C33 C32 11.3(7) . . . . ?
C2 C3 C33 C34 151.3(5) . . . . ?
C2 C19 C20 C21 -143.1(5) . . . . ?
C2 C19 C20 C32 2.5(7) . . . . ?
C3 C2 C19 C18 -134.8(5) . . . . ?
C3 C2 C19 C20 10.2(6) . . . . ?
C3 C4 C5 O1 32.9(6) . . . . ?
C3 C4 C5 C6 -132.3(5) . . . . ?
C3 C4 C36 C35 -4.5(6) . . . . ?
C3 C4 C36 C38 138.4(5) . . . . ?
C3 C33 C34 C35 -2.0(7) . . . . ?
C3 C33 C34 C51 -144.9(5) . . . . ?
C4 C3 C33 C32 -139.5(5) . . . . ?
C4 C3 C33 C34 0.5(6) . . . . ?
C4 C5 C6 C7 133.4(5) . . . . ?
C4 C5 C6 C37 -9.4(7) . . . . ?
C4 C36 C38 C37 -4.6(7) . . . . ?
C4 C36 C38 C56 -146.2(5) . . . . ?
C5 O1 C1 O2 175.1(4) . . . . ?
C5 O1 C1 C2 -5.9(5) . . . . ?
C5 C4 C36 C35 -150.1(5) . . . . ?
C5 C4 C36 C38 -7.2(7) . . . . ?
C5 C6 C7 O6 38.9(8) . . . . ?
C5 C6 C7 C8 -135.1(5) . . . . ?
C5 C6 C37 C38 -3.2(7) . . . . ?
C5 C6 C37 C40 143.7(4) . . . . ?
C6 C7 C8 C9 138.6(5) . . . . ?
C6 C7 C8 C40 -12.7(5) . . . . ?
C6 C37 C38 C36 10.2(7) . . . . ?
C6 C37 C38 C56 147.7(5) . . . . ?
C6 C37 C40 C8 -3.8(6) . . . . ?
C6 C37 C40 C39 -154.1(5) . . . . ?
C7 C6 C37 C38 -151.6(4) . . . . ?
C7 C6 C37 C40 -4.6(5) . . . . ?
C7 C8 C9 C10 11.5(8) . . . . ?
C7 C8 C9 C42 -151.6(4) . . . . ?
C7 C8 C40 C37 10.3(5) . . . . ?
C7 C8 C40 C39 159.9(5) . . . . ?
C8 C9 C10 O5 109.4(5) . . . . ?
C8 C9 C10 C11 -17.7(7) . . . . ?
C8 C9 C10 C15 -136.7(5) . . . . ?
C8 C9 C42 C41 0.2(7) . . . . ?
C8 C9 C42 C43 147.8(4) . . . . ?
C9 C8 C40 C37 -144.1(4) . . . . ?
C9 C8 C40 C39 5.5(7) . . . . ?
C9 C10 C11 C12 -111.9(5) . . . . ?
C9 C10 C11 C58 87.0(5) . . . . ?
C9 C10 C15 C14 124.6(4) . . . . ?
C9 C10 C15 C43 -27.0(4) . . . . ?
C9 C42 C43 C15 2.7(5) . . . . ?
C9 C42 C43 C44 -143.6(4) . . . . ?
C10 C9 C42 C41 -167.5(4) . . . . ?
C10 C9 C42 C43 -20.0(4) . . . . ?
C10 C11 C12 C13 -0.1(6) . . . . ?
C10 C11 C12 C60 -163.9(4) . . . . ?
C10 C11 C58 N3 2.1(6) . . . . ?
C10 C11 C58 C59 168.2(4) . . . . ?
C10 C15 C43 C42 16.4(4) . . . . ?
C10 C15 C43 C44 161.9(4) . . . . ?
C11 C10 C15 C14 -3.7(5) . . . . ?
C11 C10 C15 C43 -155.3(3) . . . . ?
C11 C12 C13 O4 -119.0(4) . . . . ?
C11 C12 C13 C14 -2.2(5) . . . . ?
C11 C12 C13 C16 113.3(5) . . . . ?
C11 C12 C60 N1 169.8(4) . . . . ?
C11 C12 C60 C59 -3.3(4) . . . . ?
C11 C58 C59 N2 -176.4(4) . . . . ?
C11 C58 C59 C60 -6.3(4) . . . . ?
C12 C11 C58 N3 -161.6(4) . . . . ?
C12 C11 C58 C59 4.4(4) . . . . ?
C12 C13 C14 C15 1.4(5) . . . . ?
C12 C13 C14 C25 155.8(3) . . . . ?
C12 C13 C16 C17 13.8(8) . . . . ?
C12 C13 C16 C24 -146.2(4) . . . . ?
C13 C12 C60 N1 5.4(6) . . . . ?
C13 C12 C60 C59 -167.6(3) . . . . ?
C13 C14 C15 C10 1.7(6) . . . . ?
C13 C14 C15 C43 150.5(4) . . . . ?
C13 C14 C25 C24 -15.7(4) . . . . ?
C13 C14 C25 C26 -162.0(4) . . . . ?
C13 C16 C17 C18 -5.1(9) . . . . ?
C13 C16 C17 C21 -157.6(5) . . . . ?
C13 C16 C24 C23 165.8(4) . . . . ?
C13 C16 C24 C25 19.4(5) . . . . ?
C14 C13 C16 C17 133.2(5) . . . . ?
C14 C13 C16 C24 -26.8(4) . . . . ?
C14 C15 C43 C42 -137.1(4) . . . . ?
C14 C15 C43 C44 8.4(6) . . . . ?
C14 C25 C26 C27 143.1(4) . . . . ?
C14 C25 C26 C44 5.8(6) . . . . ?
C15 C10 C11 C12 2.9(5) . . . . ?
C15 C10 C11 C58 -158.2(3) . . . . ?
C15 C14 C25 C24 140.8(4) . . . . ?
C15 C14 C25 C26 -5.5(6) . . . . ?
C15 C43 C44 C26 -8.0(6) . . . . ?
C15 C43 C44 C45 -142.4(5) . . . . ?
C16 C13 C14 C15 -128.3(4) . . . . ?
C16 C13 C14 C25 26.1(4) . . . . ?
C16 C17 C18 O3 34.3(8) . . . . ?
C16 C17 C18 C19 -138.7(5) . . . . ?
C16 C17 C21 C20 145.7(5) . . . . ?
C16 C17 C21 C22 -3.0(7) . . . . ?
C16 C24 C25 C14 -2.8(5) . . . . ?
C16 C24 C25 C26 144.3(4) . . . . ?
C17 C16 C24 C23 2.0(7) . . . . ?
C17 C16 C24 C25 -144.4(4) . . . . ?
C17 C18 C19 C2 134.8(5) . . . . ?
C17 C18 C19 C20 -14.6(5) . . . . ?
C17 C21 C22 C23 2.9(8) . . . . ?
C17 C21 C22 C30 141.4(5) . . . . ?
C18 C17 C21 C20 -12.4(5) . . . . ?
C18 C17 C21 C22 -161.1(5) . . . . ?
C18 C19 C20 C21 7.6(6) . . . . ?
C18 C19 C20 C32 153.2(4) . . . . ?
C19 C2 C3 C4 134.6(5) . . . . ?
C19 C2 C3 C33 -17.0(6) . . . . ?
C19 C20 C21 C17 3.0(6) . . . . ?
C19 C20 C21 C22 152.4(5) . . . . ?
C19 C20 C32 C31 -148.0(5) . . . . ?
C19 C20 C32 C33 -8.2(7) . . . . ?
C20 C21 C22 C23 -142.0(5) . . . . ?
C20 C21 C22 C30 -3.5(7) . . . . ?
C20 C32 C33 C3 1.0(7) . . . . ?
C20 C32 C33 C34 -144.8(5) . . . . ?
C21 C17 C18 O3 -170.5(5) . . . . ?
C21 C17 C18 C19 16.5(5) . . . . ?
C21 C20 C32 C31 -4.7(7) . . . . ?
C21 C20 C32 C33 135.1(5) . . . . ?
C21 C22 C23 C24 -0.4(7) . . . . ?
C21 C22 C23 C28 142.2(5) . . . . ?
C21 C22 C30 C29 -141.3(5) . . . . ?
C21 C22 C30 C31 0.0(8) . . . . ?
C22 C23 C24 C16 -2.0(7) . . . . ?
C22 C23 C24 C25 141.8(5) . . . . ?
C22 C23 C28 C27 -142.9(5) . . . . ?
C22 C23 C28 C29 -0.6(5) . . . . ?
C22 C30 C31 C32 1.1(9) . . . . ?
C22 C30 C31 C51 -136.1(6) . . . . ?
C23 C22 C30 C29 0.9(6) . . . . ?
C23 C22 C30 C31 142.2(5) . . . . ?
C23 C24 C25 C14 -150.9(4) . . . . ?
C23 C24 C25 C26 -3.8(6) . . . . ?
C23 C28 C29 C30 1.2(6) . . . . ?
C23 C28 C29 C49 -141.4(5) . . . . ?
C24 C16 C17 C18 153.0(5) . . . . ?
C24 C16 C17 C21 0.5(6) . . . . ?
C24 C23 C28 C27 -1.6(7) . . . . ?
C24 C23 C28 C29 140.7(5) . . . . ?
C24 C25 C26 C27 1.3(7) . . . . ?
C24 C25 C26 C44 -136.0(5) . . . . ?
C25 C14 C15 C10 -150.5(4) . . . . ?
C25 C14 C15 C43 -1.7(6) . . . . ?
C25 C26 C27 C28 1.1(7) . . . . ?
C25 C26 C27 C47 -140.5(5) . . . . ?
C25 C26 C44 C43 0.9(6) . . . . ?
C25 C26 C44 C45 141.0(4) . . . . ?
C26 C27 C28 C23 -1.0(7) . . . . ?
C26 C27 C28 C29 -138.4(5) . . . . ?
C26 C27 C47 C45 0.6(6) . . . . ?
C26 C27 C47 C48 142.9(5) . . . . ?
C26 C44 C45 C46 -142.7(5) . . . . ?
C26 C44 C45 C47 1.4(5) . . . . ?
C27 C26 C44 C43 -141.1(4) . . . . ?
C27 C26 C44 C45 -1.0(5) . . . . ?
C27 C28 C29 C30 143.4(5) . . . . ?
C27 C28 C29 C49 0.8(7) . . . . ?
C27 C47 C48 C49 -0.8(7) . . . . ?
C27 C47 C48 C53 -138.4(5) . . . . ?
C28 C23 C24 C16 -139.9(5) . . . . ?
C28 C23 C24 C25 3.9(7) . . . . ?
C28 C27 C47 C45 -140.4(5) . . . . ?
C28 C27 C47 C48 1.8(7) . . . . ?
C28 C29 C30 C22 -1.3(6) . . . . ?
C28 C29 C30 C31 -142.3(5) . . . . ?
C28 C29 C49 C48 0.2(7) . . . . ?
C28 C29 C49 C50 139.7(5) . . . . ?
C29 C30 C31 C32 136.9(5) . . . . ?
C29 C30 C31 C51 -0.3(7) . . . . ?
C29 C49 C50 C51 -1.7(7) . . . . ?
C29 C49 C50 C52 -143.3(5) . . . . ?
C30 C22 C23 C24 -142.7(5) . . . . ?
C30 C22 C23 C28 -0.2(5) . . . . ?
C30 C29 C49 C48 -137.9(5) . . . . ?
C30 C29 C49 C50 1.6(7) . . . . ?
C30 C31 C32 C20 1.4(8) . . . . ?
C30 C31 C32 C33 -140.6(5) . . . . ?
C30 C31 C51 C34 141.3(5) . . . . ?
C30 C31 C51 C50 0.2(7) . . . . ?
C31 C32 C33 C3 144.2(5) . . . . ?
C31 C32 C33 C34 -1.5(5) . . . . ?
C32 C20 C21 C17 -143.5(5) . . . . ?
C32 C20 C21 C22 5.9(7) . . . . ?
C32 C31 C51 C34 -1.3(5) . . . . ?
C32 C31 C51 C50 -142.4(5) . . . . ?
C32 C33 C34 C35 143.5(5) . . . . ?
C32 C33 C34 C51 0.6(5) . . . . ?
C33 C3 C4 C5 149.1(4) . . . . ?
C33 C3 C4 C36 2.7(6) . . . . ?
C33 C34 C35 C36 0.3(7) . . . . ?
C33 C34 C35 C57 -139.1(5) . . . . ?
C33 C34 C51 C31 0.4(5) . . . . ?
C33 C34 C51 C50 141.1(5) . . . . ?
C34 C35 C36 C4 3.0(7) . . . . ?
C34 C35 C36 C38 -143.8(5) . . . . ?
C34 C35 C57 C52 1.9(7) . . . . ?
C34 C35 C57 C56 142.7(5) . . . . ?
C35 C34 C51 C31 -140.6(5) . . . . ?
C35 C34 C51 C50 0.1(7) . . . . ?
C35 C36 C38 C37 142.6(5) . . . . ?
C35 C36 C38 C56 1.0(5) . . . . ?
C36 C4 C5 O1 179.7(4) . . . . ?
C36 C4 C5 C6 14.6(7) . . . . ?
C36 C35 C57 C52 -142.0(4) . . . . ?
C36 C35 C57 C56 -1.2(5) . . . . ?
C36 C38 C56 C55 140.8(5) . . . . ?
C36 C38 C56 C57 -1.7(5) . . . . ?
C37 C6 C7 O6 -175.4(5) . . . . ?
C37 C6 C7 C8 10.6(5) . . . . ?
C37 C38 C56 C55 -0.3(8) . . . . ?
C37 C38 C56 C57 -142.8(5) . . . . ?
C38 C37 C40 C8 144.4(5) . . . . ?
C38 C37 C40 C39 -6.0(7) . . . . ?
C38 C56 C57 C35 1.8(5) . . . . ?
C38 C56 C57 C52 142.9(5) . . . . ?
C39 C41 C42 C9 1.6(7) . . . . ?
C39 C41 C42 C43 -142.3(5) . . . . ?
C39 C41 C46 C45 141.3(5) . . . . ?
C39 C41 C46 C54 0.0(6) . . . . ?
C39 C55 C56 C38 -0.8(8) . . . . ?
C39 C55 C56 C57 137.0(5) . . . . ?
C40 C8 C9 C10 159.6(4) . . . . ?
C40 C8 C9 C42 -3.5(6) . . . . ?
C40 C37 C38 C36 -134.0(5) . . . . ?
C40 C37 C38 C56 3.6(7) . . . . ?
C40 C39 C41 C42 0.1(8) . . . . ?
C40 C39 C41 C46 -141.0(5) . . . . ?
C40 C39 C55 C54 139.9(5) . . . . ?
C40 C39 C55 C56 -1.6(8) . . . . ?
C41 C39 C40 C8 -3.6(8) . . . . ?
C41 C39 C40 C37 142.4(5) . . . . ?
C41 C39 C55 C54 -1.9(6) . . . . ?
C41 C39 C55 C56 -143.3(5) . . . . ?
C41 C42 C43 C15 151.3(4) . . . . ?
C41 C42 C43 C44 4.9(6) . . . . ?
C41 C46 C54 C53 141.1(5) . . . . ?
C41 C46 C54 C55 -1.2(6) . . . . ?
C42 C9 C10 O5 -86.1(4) . . . . ?
C42 C9 C10 C11 146.8(4) . . . . ?
C42 C9 C10 C15 27.8(4) . . . . ?
C42 C41 C46 C45 0.8(8) . . . . ?
C42 C41 C46 C54 -140.5(5) . . . . ?
C42 C43 C44 C26 134.1(5) . . . . ?
C42 C43 C44 C45 -0.4(7) . . . . ?
C43 C44 C45 C46 -3.8(7) . . . . ?
C43 C44 C45 C47 140.3(5) . . . . ?
C44 C26 C27 C28 141.8(5) . . . . ?
C44 C26 C27 C47 0.2(5) . . . . ?
C44 C45 C46 C41 3.6(8) . . . . ?
C44 C45 C46 C54 140.5(5) . . . . ?
C44 C45 C47 C27 -1.3(6) . . . . ?
C44 C45 C47 C48 -143.3(5) . . . . ?
C45 C46 C54 C53 -1.1(8) . . . . ?
C45 C46 C54 C55 -143.4(5) . . . . ?
C45 C47 C48 C49 137.2(6) . . . . ?
C45 C47 C48 C53 -0.4(8) . . . . ?
C46 C41 C42 C9 138.7(5) . . . . ?
C46 C41 C42 C43 -5.1(7) . . . . ?
C46 C45 C47 C27 141.6(5) . . . . ?
C46 C45 C47 C48 -0.5(8) . . . . ?
C46 C54 C55 C39 1.9(6) . . . . ?
C46 C54 C55 C56 142.5(5) . . . . ?
C47 C27 C28 C23 135.6(5) . . . . ?
C47 C27 C28 C29 -1.8(7) . . . . ?
C47 C45 C46 C41 -135.7(5) . . . . ?
C47 C45 C46 C54 1.2(7) . . . . ?
C47 C48 C49 C29 -0.2(8) . . . . ?
C47 C48 C49 C50 -143.4(5) . . . . ?
C47 C48 C53 C52 143.2(5) . . . . ?
C47 C48 C53 C54 0.5(8) . . . . ?
C48 C49 C50 C51 143.1(5) . . . . ?
C48 C49 C50 C52 1.4(5) . . . . ?
C48 C53 C54 C46 0.3(8) . . . . ?
C48 C53 C54 C55 137.5(5) . . . . ?
C49 C29 C30 C22 140.4(5) . . . . ?
C49 C29 C30 C31 -0.6(7) . . . . ?
C49 C48 C53 C52 1.8(5) . . . . ?
C49 C48 C53 C54 -140.9(5) . . . . ?
C49 C50 C51 C31 0.8(7) . . . . ?
C49 C50 C51 C34 -136.2(5) . . . . ?
C49 C50 C52 C53 -0.3(5) . . . . ?
C49 C50 C52 C57 142.1(4) . . . . ?
C50 C52 C53 C48 -0.9(5) . . . . ?
C50 C52 C53 C54 142.8(5) . . . . ?
C50 C52 C57 C35 -1.0(6) . . . . ?
C50 C52 C57 C56 -137.5(5) . . . . ?
C51 C31 C32 C20 143.7(5) . . . . ?
C51 C31 C32 C33 1.7(5) . . . . ?
C51 C34 C35 C36 137.9(5) . . . . ?
C51 C34 C35 C57 -1.5(7) . . . . ?
C51 C50 C52 C53 -142.7(5) . . . . ?
C51 C50 C52 C57 -0.3(6) . . . . ?
C52 C50 C51 C31 137.8(5) . . . . ?
C52 C50 C51 C34 0.8(6) . . . . ?
C52 C53 C54 C46 -138.8(5) . . . . ?
C52 C53 C54 C55 -1.6(7) . . . . ?
C53 C48 C49 C29 141.2(5) . . . . ?
C53 C48 C49 C50 -2.0(5) . . . . ?
C53 C52 C57 C35 135.9(5) . . . . ?
C53 C52 C57 C56 -0.6(7) . . . . ?
C53 C54 C55 C39 -139.9(5) . . . . ?
C53 C54 C55 C56 0.7(7) . . . . ?
C54 C55 C56 C38 -137.5(6) . . . . ?
C54 C55 C56 C57 0.3(7) . . . . ?
C55 C39 C40 C8 -141.1(5) . . . . ?
C55 C39 C40 C37 4.9(7) . . . . ?
C55 C39 C41 C42 142.3(5) . . . . ?
C55 C39 C41 C46 1.1(6) . . . . ?
C55 C56 C57 C35 -141.5(5) . . . . ?
C55 C56 C57 C52 -0.3(7) . . . . ?
C57 C35 C36 C4 146.9(4) . . . . ?
C57 C35 C36 C38 0.2(5) . . . . ?
C57 C52 C53 C48 -142.1(5) . . . . ?
C57 C52 C53 C54 1.6(8) . . . . ?
C58 N3 C67 C68 -140.0(5) . . . . ?
C58 N3 C67 C72 44.4(7) . . . . ?
C58 C11 C12 C13 163.0(3) . . . . ?
C58 C11 C12 C60 -0.8(4) . . . . ?
C58 C59 C60 N1 -167.4(4) . . . . ?
C58 C59 C60 C12 6.0(4) . . . . ?
C59 N2 C66 C61 -1.0(6) . . . . ?
C59 N2 C66 C65 -179.0(4) . . . . ?
C60 N1 C61 C62 177.9(4) . . . . ?
C60 N1 C61 C66 0.2(6) . . . . ?
C60 C12 C13 O4 42.5(5) . . . . ?
C60 C12 C13 C14 159.3(3) . . . . ?
C60 C12 C13 C16 -85.2(5) . . . . ?
C61 N1 C60 C12 -174.6(4) . . . . ?
C61 N1 C60 C59 -2.5(6) . . . . ?
C61 C62 C63 C64 -0.1(8) . . . . ?
C62 C61 C66 N2 -176.1(4) . . . . ?
C62 C61 C66 C65 1.9(6) . . . . ?
C62 C63 C64 C65 -0.5(9) . . . . ?
C63 C64 C65 C66 1.9(8) . . . . ?
C64 C65 C66 N2 175.5(4) . . . . ?
C64 C65 C66 C61 -2.5(7) . . . . ?
C66 N2 C59 C58 167.3(4) . . . . ?
C66 N2 C59 C60 -1.3(6) . . . . ?
C66 C61 C62 C63 -0.6(7) . . . . ?
C67 N3 C58 C11 175.3(4) . . . . ?
C67 N3 C58 C59 14.0(8) . . . . ?
C67 C68 C69 C70 2.0(7) . . . . ?
C68 C67 C72 C71 2.2(7) . . . . ?
C68 C69 C70 C71 0.2(7) . . . . ?
C68 C69 C70 C73 -178.5(5) . . . . ?
C69 C70 C71 C72 -1.2(8) . . . . ?
C69 C70 C73 C74 -60.5(9) . . . . ?
C69 C70 C73 C75 60.0(7) . . . . ?
C70 C71 C72 C67 0.0(8) . . . . ?
C71 C70 C73 C74 120.8(9) . . . . ?
C71 C70 C73 C75 -118.7(7) . . . . ?
C72 C67 C68 C69 -3.2(7) . . . . ?
C73 C70 C71 C72 177.5(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.344
_oxdiff_exptl_absorpt_empirical_full_min 0.697
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.923(3)
2 0.077(3)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3_sq
_database_code_depnum_ccdc_archive 'CCDC 2117170'
loop_
_audit_author_name
_audit_author_address
'Liangbing Gan'
;Peking University
China
;
_audit_update_record             
;
2021-11-03 deposited with the CCDC.	2021-12-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C84 H27.72 N4 O3.86'
_chemical_formula_weight         1154.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.7671(5)
_cell_length_b                   15.7818(4)
_cell_length_c                   17.0486(4)
_cell_angle_alpha                63.482(2)
_cell_angle_beta                 67.921(3)
_cell_angle_gamma                74.372(2)
_cell_volume                     3269.67(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    180.00(10)
_cell_measurement_reflns_used    14690
_cell_measurement_theta_min      2.3470
_cell_measurement_theta_max      29.7690

_exptl_crystal_description       plate-like
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_F_000             1181
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    0.073
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.74435
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.61a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.444
_oxdiff_exptl_absorpt_empirical_full_max 1.664
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      180.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38494
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.334
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11544
_reflns_number_gt                8129
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0893P)²+1.7027P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11544
_refine_ls_number_parameters     864
_refine_ls_number_restraints     79
_refine_ls_R_factor_all          0.0936
_refine_ls_R_factor_gt           0.0693
_refine_ls_wR_factor_ref         0.1945
_refine_ls_wR_factor_gt          0.1806
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.43050(15) 0.83046(15) 0.34328(13) 0.0654(6) Uani 1 1 d . . . . .
O2 O 0.46440(16) 0.88600(15) 0.04902(14) 0.0669(6) Uani 1 1 d . . . . .
O3 O 0.54082(14) 0.68667(14) 0.15813(13) 0.0601(5) Uani 1 1 d . . . . .
N1 N 0.48572(17) 0.93997(17) 0.14441(16) 0.0574(6) Uani 1 1 d . . . . .
N2 N 0.44655(17) 0.51613(16) 0.29668(15) 0.0540(6) Uani 1 1 d . . . . .
N3 N 0.27401(17) 0.61972(17) 0.38748(15) 0.0548(6) Uani 1 1 d . . . . .
N4 N 0.33127(16) 0.68456(16) 0.49341(15) 0.0510(6) Uani 1 1 d . . . . .
C1 C 0.9482(2) 0.9116(3) 0.1575(3) 0.0757(10) Uani 1 1 d . . . . .
C2 C 0.9859(2) 0.8625(3) 0.0966(3) 0.0759(10) Uani 1 1 d . . . . .
C3 C 1.0165(2) 0.7629(3) 0.1476(3) 0.0751(10) Uani 1 1 d . . . . .
C4 C 0.9979(2) 0.7519(3) 0.2410(2) 0.0743(10) Uani 1 1 d . . . . .
C5 C 0.9554(2) 0.8432(3) 0.2479(3) 0.0770(10) Uani 1 1 d . . . . .
C6 C 0.8816(2) 0.8479(3) 0.3259(3) 0.0761(10) Uani 1 1 d . . . . .
C7 C 0.7978(3) 0.9210(3) 0.3182(2) 0.0759(10) Uani 1 1 d . . . . .
C8 C 0.7906(3) 0.9863(2) 0.2316(2) 0.0731(9) Uani 1 1 d . . . . .
C9 C 0.8668(3) 0.9810(2) 0.1506(2) 0.0756(10) Uani 1 1 d . . . . .
C10 C 0.8198(2) 1.0020(2) 0.0822(2) 0.0697(9) Uani 1 1 d . . . . .
C11 C 0.8567(2) 0.9557(2) 0.0230(2) 0.0693(9) Uani 1 1 d . . . . .
C12 C 0.9425(2) 0.8843(2) 0.0299(2) 0.0724(9) Uani 1 1 d . . . . .
C13 C 0.9277(2) 0.8091(3) 0.0107(2) 0.0707(9) Uani 1 1 d . . . . .
C14 C 0.9561(2) 0.7141(2) 0.0608(2) 0.0708(9) Uani 1 1 d . . . . .
C15 C 1.0017(2) 0.6905(3) 0.1305(2) 0.0713(9) Uani 1 1 d . . . . .
C16 C 0.9661(2) 0.6037(2) 0.2057(2) 0.0684(9) Uani 1 1 d . . . . .
C17 C 0.9491(2) 0.5938(2) 0.2948(2) 0.0694(9) Uani 1 1 d . . . . .
C18 C 0.9644(2) 0.6682(3) 0.3135(2) 0.0712(9) Uani 1 1 d . . . . .
C19 C 0.8875(2) 0.6746(3) 0.3944(2) 0.0686(9) Uani 1 1 d . . . . .
C20 C 0.8459(2) 0.7605(3) 0.4015(2) 0.0695(9) Uani 1 1 d . . . . .
C21 C 0.7409(2) 0.7806(2) 0.4387(2) 0.0664(8) Uani 1 1 d . . . . .
C22 C 0.7105(2) 0.8789(2) 0.3879(2) 0.0676(8) Uani 1 1 d . . . . .
C23 C 0.6218(2) 0.9011(2) 0.3691(2) 0.0629(8) Uani 1 1 d . . . . .
C24 C 0.6143(2) 0.9705(2) 0.2794(2) 0.0626(8) Uani 1 1 d . . . . .
C25 C 0.6970(3) 1.0114(2) 0.2124(2) 0.0700(9) Uani 1 1 d . . . . .
C26 C 0.7143(2) 1.0186(2) 0.1212(2) 0.0679(9) Uani 1 1 d . . . . .
C27 C 0.6474(2) 0.9912(2) 0.0991(2) 0.0621(8) Uani 1 1 d . . . . .
C28 C 0.6875(2) 0.9425(2) 0.03591(19) 0.0608(8) Uani 1 1 d . . . . .
C29 C 0.7902(2) 0.9243(2) 0.00051(19) 0.0655(8) Uani 1 1 d . . . . .
C30 C 0.8341(2) 0.8348(2) -0.00741(19) 0.0651(8) Uani 1 1 d . . . . .
C31 C 0.7738(2) 0.7655(2) 0.02382(18) 0.0622(8) Uani 1 1 d . . . . .
C32 C 0.8018(2) 0.6665(2) 0.07798(19) 0.0604(8) Uani 1 1 d . . . . .
C33 C 0.8918(2) 0.6422(2) 0.0937(2) 0.0655(8) Uani 1 1 d . . . . .
C34 C 0.8981(2) 0.5749(2) 0.1831(2) 0.0634(8) Uani 1 1 d . . . . .
C35 C 0.8129(2) 0.5372(2) 0.2496(2) 0.0573(7) Uani 1 1 d . . . . .
C36 C 0.7977(2) 0.5264(2) 0.3410(2) 0.0577(7) Uani 1 1 d . . . . .
C37 C 0.8622(2) 0.5528(2) 0.3652(2) 0.0643(8) Uani 1 1 d . . . . .
C38 C 0.8251(2) 0.6022(2) 0.4261(2) 0.0621(8) Uani 1 1 d . . . . .
C39 C 0.7239(2) 0.6217(2) 0.46208(19) 0.0579(7) Uani 1 1 d . . . . .
C40 C 0.6798(2) 0.7113(2) 0.46841(18) 0.0592(8) Uani 1 1 d . . . . .
C41 C 0.5831(2) 0.7360(2) 0.45128(17) 0.0540(7) Uani 1 1 d . . . . .
C42 C 0.5558(2) 0.8320(2) 0.40269(18) 0.0548(7) Uani 1 1 d . . . . .
C43 C 0.4940(2) 0.8688(2) 0.33792(19) 0.0546(7) Uani 1 1 d . . . . .
C44 C 0.5414(2) 0.9515(2) 0.2568(2) 0.0577(7) Uani 1 1 d . . . . .
C45 C 0.5534(2) 0.96711(19) 0.16662(19) 0.0581(7) Uani 1 1 d . . . . .
C46 C 0.5191(2) 0.9001(2) 0.07990(19) 0.0570(8) Uani 1 1 d . . . . .
C47 C 0.6271(2) 0.8766(2) 0.04872(17) 0.0575(7) Uani 1 1 d . . . . .
C48 C 0.6698(2) 0.7871(2) 0.04944(17) 0.0564(7) Uani 1 1 d . . . . .
C49 C 0.6261(2) 0.6963(2) 0.11954(18) 0.0538(7) Uani 1 1 d . . . . .
C50 C 0.7138(2) 0.6249(2) 0.14549(19) 0.0552(7) Uani 1 1 d . . . . .
C51 C 0.71706(19) 0.56189(19) 0.23238(19) 0.0523(7) Uani 1 1 d . . . . .
C52 C 0.64093(19) 0.55473(18) 0.32192(18) 0.0487(6) Uani 1 1 d . . . . .
C53 C 0.6930(2) 0.54273(19) 0.38126(18) 0.0525(7) Uani 1 1 d . . . . .
C54 C 0.6570(2) 0.58949(19) 0.44083(18) 0.0519(7) Uani 1 1 d . . . . .
C55 C 0.56595(19) 0.65093(19) 0.44439(16) 0.0496(7) Uani 1 1 d . . . . .
C56 C 0.50084(19) 0.63083(18) 0.41339(17) 0.0478(6) Uani 1 1 d . . . . .
C57 C 0.53833(19) 0.58209(18) 0.35164(17) 0.0466(6) Uani 1 1 d . . . . .
C58 C 0.45350(19) 0.56737(19) 0.33392(17) 0.0478(6) Uani 1 1 d . . . . .
C59 C 0.36515(19) 0.61570(18) 0.38382(17) 0.0470(6) Uani 1 1 d . . . . .
C60 C 0.39330(19) 0.64983(18) 0.43386(17) 0.0461(6) Uani 1 1 d . . . . .
C61 C 0.2354(2) 0.6906(2) 0.49995(18) 0.0550(7) Uani 1 1 d . . . . .
C62 C 0.1617(2) 0.7258(2) 0.5627(2) 0.0679(8) Uani 1 1 d . . . . .
H62 H 0.1792 0.7443 0.5992 0.081 Uiso 1 1 calc R U . . .
C63 C 0.0648(2) 0.7332(3) 0.5708(3) 0.0823(10) Uani 1 1 d . . . . .
H63 H 0.0170 0.7579 0.6119 0.099 Uiso 1 1 calc R U . . .
C64 C 0.0367(2) 0.7040(3) 0.5180(3) 0.0837(11) Uani 1 1 d . . . . .
H64 H -0.0298 0.7083 0.5251 0.100 Uiso 1 1 calc R U . . .
C65 C 0.1056(2) 0.6694(3) 0.4563(2) 0.0734(9) Uani 1 1 d . . . . .
H65 H 0.0862 0.6512 0.4206 0.088 Uiso 1 1 calc R U . . .
C66 C 0.2067(2) 0.6610(2) 0.4464(2) 0.0580(7) Uani 1 1 d . . . . .
C67 C 0.5316(2) 0.4628(2) 0.2581(2) 0.0605(7) Uani 1 1 d . . . . .
C68 C 0.5856(2) 0.3894(2) 0.3123(2) 0.0654(8) Uani 1 1 d . . . . .
H68 H 0.5662 0.3740 0.3752 0.079 Uiso 1 1 calc R U . . .
C69 C 0.6681(3) 0.3393(3) 0.2727(3) 0.0835(10) Uani 1 1 d . . . . .
H69 H 0.7029 0.2894 0.3098 0.100 Uiso 1 1 calc R U . . .
C70 C 0.7005(3) 0.3618(4) 0.1783(4) 0.0996(14) Uani 1 1 d D . . . .
C71 C 0.6432(4) 0.4310(4) 0.1268(3) 0.1051(14) Uani 1 1 d . . . . .
H71 H 0.6615 0.4447 0.0643 0.126 Uiso 1 1 calc R U . . .
C72 C 0.5594(3) 0.4810(3) 0.1650(2) 0.0818(10) Uani 1 1 d . . . . .
H72 H 0.5215 0.5268 0.1286 0.098 Uiso 1 1 calc R U . . .
C73A C 0.7980(5) 0.3279(5) 0.1204(5) 0.0817(16) Uani 0.646(6) 1 d D U P A 1
H73A H 0.8005 0.3597 0.0555 0.098 Uiso 0.646(6) 1 calc R U P A 1
C73B C 0.7892(9) 0.2801(10) 0.1631(9) 0.0817(16) Uani 0.354(6) 1 d D U P A 2
H73B H 0.7832 0.2229 0.2200 0.098 Uiso 0.354(6) 1 calc R U P A 2
C74A C 0.7962(5) 0.2217(5) 0.1522(6) 0.094(2) Uani 0.646(6) 1 d D U P A 1
H74A H 0.7976 0.1900 0.2148 0.141 Uiso 0.646(6) 1 calc R U P A 1
H74B H 0.8527 0.1965 0.1140 0.141 Uiso 0.646(6) 1 calc R U P A 1
H74C H 0.7373 0.2115 0.1480 0.141 Uiso 0.646(6) 1 calc R U P A 1
C74B C 0.7902(10) 0.2555(9) 0.0855(9) 0.094(2) Uani 0.354(6) 1 d D U P A 2
H74D H 0.7362 0.2203 0.1060 0.141 Uiso 0.354(6) 1 calc R U P A 2
H74E H 0.8511 0.2176 0.0684 0.141 Uiso 0.354(6) 1 calc R U P A 2
H74F H 0.7838 0.3133 0.0335 0.141 Uiso 0.354(6) 1 calc R U P A 2
C75A C 0.8828(17) 0.3512(18) 0.134(2) 0.116(4) Uani 0.646(6) 1 d D U P A 1
H75A H 0.8820 0.4192 0.1089 0.174 Uiso 0.646(6) 1 calc R U P A 1
H75B H 0.9438 0.3235 0.1025 0.174 Uiso 0.646(6) 1 calc R U P A 1
H75C H 0.8764 0.3258 0.1979 0.174 Uiso 0.646(6) 1 calc R U P A 1
C75B C 0.877(3) 0.327(4) 0.142(4) 0.116(4) Uani 0.354(6) 1 d D . P A 2
H75D H 0.8719 0.3910 0.0979 0.174 Uiso 0.354(6) 1 calc R U P A 2
H75E H 0.9366 0.2914 0.1179 0.174 Uiso 0.354(6) 1 calc R U P A 2
H75F H 0.8791 0.3277 0.1975 0.174 Uiso 0.354(6) 1 calc R U P A 2
C76 C 0.3805(2) 0.9626(2) 0.18106(19) 0.0659(9) Uani 1 1 d . . . . .
C77 C 0.3188(2) 0.8942(3) 0.2158(2) 0.0770(10) Uani 1 1 d . . . . .
H77 H 0.3446 0.8332 0.2165 0.092 Uiso 1 1 calc R U . . .
C78 C 0.2188(3) 0.9165(4) 0.2495(3) 0.1012(15) Uani 1 1 d . . . . .
H78 H 0.1780 0.8699 0.2719 0.121 Uiso 1 1 calc R U . . .
C79 C 0.1770(3) 1.0044(4) 0.2514(3) 0.1058(16) Uani 1 1 d D . . . .
C80 C 0.2407(3) 1.0724(4) 0.2154(3) 0.0984(14) Uani 1 1 d . . . . .
H80 H 0.2147 1.1330 0.2154 0.118 Uiso 1 1 calc R U . . .
C81 C 0.3420(3) 1.0528(3) 0.1795(2) 0.0762(10) Uani 1 1 d . . . . .
H81 H 0.3829 1.0999 0.1548 0.091 Uiso 1 1 calc R U . . .
C82A C 0.0805(8) 1.0600(10) 0.2898(9) 0.0973(19) Uani 0.375(7) 1 d D U P B 1
H82A H 0.0413 1.0141 0.2977 0.117 Uiso 0.375(7) 1 calc R U P B 1
C82B C 0.0642(5) 1.0080(6) 0.2924(5) 0.0973(19) Uani 0.625(7) 1 d D U P B 2
H82B H 0.0568 0.9521 0.2853 0.117 Uiso 0.625(7) 1 calc R U P B 2
C83A C 0.0238(10) 1.1312(12) 0.2497(10) 0.117(3) Uani 0.375(7) 1 d D U P B 1
H83A H 0.0423 1.1897 0.2400 0.175 Uiso 0.375(7) 1 calc R U P B 1
H83B H -0.0433 1.1258 0.2877 0.175 Uiso 0.375(7) 1 calc R U P B 1
H83C H 0.0302 1.1308 0.1917 0.175 Uiso 0.375(7) 1 calc R U P B 1
C83B C 0.0093(6) 1.0713(8) 0.2428(6) 0.117(3) Uani 0.625(7) 1 d D U P B 2
H83D H 0.0317 1.1326 0.2170 0.175 Uiso 0.625(7) 1 calc R U P B 2
H83E H -0.0578 1.0742 0.2807 0.175 Uiso 0.625(7) 1 calc R U P B 2
H83F H 0.0136 1.0538 0.1943 0.175 Uiso 0.625(7) 1 calc R U P B 2
C84A C 0.0522(12) 1.0345(15) 0.3870(9) 0.139(5) Uani 0.375(7) 1 d D U P B 1
H84A H 0.0631 0.9664 0.4173 0.209 Uiso 0.375(7) 1 calc R U P B 1
H84B H -0.0162 1.0563 0.4083 0.209 Uiso 0.375(7) 1 calc R U P B 1
H84C H 0.0909 1.0635 0.4003 0.209 Uiso 0.375(7) 1 calc R U P B 1
C84B C 0.0305(7) 0.9727(9) 0.3906(6) 0.139(5) Uani 0.625(7) 1 d D . P B 2
H84D H 0.0342 0.9044 0.4152 0.209 Uiso 0.625(7) 1 calc R U P B 2
H84E H -0.0365 0.9994 0.4102 0.209 Uiso 0.625(7) 1 calc R U P B 2
H84F H 0.0711 0.9905 0.4121 0.209 Uiso 0.625(7) 1 calc R U P B 2
O4 O 0.7598(2) 0.7739(2) 0.23029(19) 0.0809(12) Uani 0.860(8) 1 d D . P . .
H4A H 0.6927(15) 0.774(3) 0.255(3) 0.097 Uiso 0.860(8) 1 d D U P . .
H4B H 0.785(3) 0.743(3) 0.191(3) 0.097 Uiso 0.860(8) 1 d D U P . .


_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
O1 C43 1.203(3) . ?
O2 C46 1.225(4) . ?
O3 C49 1.197(3) . ?
N1 C46 1.376(4) . ?
N1 C45 1.410(4) . ?
N1 C76 1.450(4) . ?
N2 C58 1.273(3) . ?
N2 C67 1.421(4) . ?
N3 C59 1.309(3) . ?
N3 C66 1.380(4) . ?
N4 C60 1.303(3) . ?
N4 C61 1.357(3) . ?
C1 C9 1.392(5) . ?
C1 C2 1.427(5) . ?
C1 C5 1.459(5) . ?
C2 C12 1.380(5) . ?
C2 C3 1.457(5) . ?
C3 C15 1.385(5) . ?
C3 C4 1.446(5) . ?
C4 C18 1.398(5) . ?
C4 C5 1.446(5) . ?
C5 C6 1.384(5) . ?
C6 C7 1.448(5) . ?
C6 C20 1.462(5) . ?
C7 C8 1.397(5) . ?
C7 C22 1.457(4) . ?
C8 C9 1.437(5) . ?
C8 C25 1.450(5) . ?
C9 C10 1.446(5) . ?
C10 C11 1.372(5) . ?
C10 C26 1.448(5) . ?
C11 C29 1.438(5) . ?
C11 C12 1.453(5) . ?
C12 C13 1.451(5) . ?
C13 C14 1.393(5) . ?
C13 C30 1.442(5) . ?
C14 C15 1.441(5) . ?
C14 C33 1.454(5) . ?
C15 C16 1.453(5) . ?
C16 C17 1.384(5) . ?
C16 C34 1.434(5) . ?
C17 C18 1.436(5) . ?
C17 C37 1.450(4) . ?
C18 C19 1.444(5) . ?
C19 C20 1.368(5) . ?
C19 C38 1.444(4) . ?
C20 C21 1.443(5) . ?
C21 C40 1.400(4) . ?
C21 C22 1.441(5) . ?
C22 C23 1.383(4) . ?
C23 C42 1.436(4) . ?
C23 C24 1.455(4) . ?
C24 C25 1.389(4) . ?
C24 C44 1.407(4) . ?
C25 C26 1.433(5) . ?
C26 C27 1.401(5) . ?
C27 C45 1.445(4) . ?
C27 C28 1.454(4) . ?
C28 C29 1.407(4) . ?
C28 C47 1.439(4) . ?
C29 C30 1.430(5) . ?
C30 C31 1.387(4) . ?
C31 C48 1.418(4) . ?
C31 C32 1.454(4) . ?
C32 C33 1.374(4) . ?
C32 C50 1.450(4) . ?
C33 C34 1.438(4) . ?
C34 C35 1.397(4) . ?
C35 C36 1.424(4) . ?
C35 C51 1.468(4) . ?
C36 C37 1.383(4) . ?
C36 C53 1.439(4) . ?
C37 C38 1.433(5) . ?
C38 C39 1.391(4) . ?
C39 C40 1.423(4) . ?
C39 C54 1.438(4) . ?
C40 C41 1.479(4) . ?
C41 C42 1.396(4) . ?
C41 C55 1.492(4) . ?
C42 C43 1.512(4) . ?
C43 C44 1.503(4) . ?
C44 C45 1.392(4) . ?
C46 C47 1.478(4) . ?
C47 C48 1.380(4) . ?
C48 C49 1.512(4) . ?
C49 C50 1.531(4) . ?
C50 C51 1.378(4) . ?
C51 C52 1.494(4) . ?
C52 C53 1.410(4) . ?
C52 C57 1.416(4) . ?
C53 C54 1.382(4) . ?
C54 C55 1.429(4) . ?
C55 C56 1.414(4) . ?
C56 C57 1.436(4) . ?
C56 C60 1.468(4) . ?
C57 C58 1.489(4) . ?
C58 C59 1.489(4) . ?
C59 C60 1.410(4) . ?
C61 C62 1.403(4) . ?
C61 C66 1.418(4) . ?
C62 C63 1.363(5) . ?
C63 C64 1.396(5) . ?
C64 C65 1.360(5) . ?
C65 C66 1.414(4) . ?
C67 C68 1.391(4) . ?
C67 C72 1.391(5) . ?
C68 C69 1.380(5) . ?
C69 C70 1.396(6) . ?
C70 C71 1.372(6) . ?
C70 C73A 1.523(7) . ?
C70 C73B 1.606(12) . ?
C71 C72 1.381(6) . ?
C73A C74A 1.518(9) . ?
C73A C75A 1.513(13) . ?
C73B C75B 1.516(18) . ?
C73B C74B 1.529(15) . ?
C76 C77 1.378(5) . ?
C76 C81 1.376(5) . ?
C77 C78 1.378(5) . ?
C78 C79 1.367(7) . ?
C79 C80 1.391(7) . ?
C79 C82A 1.539(11) . ?
C79 C82B 1.541(8) . ?
C80 C81 1.393(5) . ?
C82A C83A 1.291(13) . ?
C82A C84A 1.433(15) . ?
C82B C83B 1.302(9) . ?
C82B C84B 1.432(10) . ?

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
C46 N1 C45 119.9(2) . . ?
C46 N1 C76 118.8(3) . . ?
C45 N1 C76 121.0(3) . . ?
C58 N2 C67 120.6(2) . . ?
C59 N3 C66 112.9(2) . . ?
C60 N4 C61 114.1(2) . . ?
C9 C1 C2 120.3(3) . . ?
C9 C1 C5 119.5(3) . . ?
C2 C1 C5 107.9(3) . . ?
C12 C2 C1 120.1(3) . . ?
C12 C2 C3 119.0(4) . . ?
C1 C2 C3 108.8(3) . . ?
C15 C3 C4 120.0(3) . . ?
C15 C3 C2 121.0(3) . . ?
C4 C3 C2 107.2(3) . . ?
C18 C4 C3 119.6(3) . . ?
C18 C4 C5 119.7(3) . . ?
C3 C4 C5 108.4(3) . . ?
C6 C5 C4 120.3(3) . . ?
C6 C5 C1 119.8(3) . . ?
C4 C5 C1 107.7(3) . . ?
C5 C6 C7 120.3(3) . . ?
C5 C6 C20 120.0(4) . . ?
C7 C6 C20 107.6(3) . . ?
C8 C7 C6 119.9(3) . . ?
C8 C7 C22 119.1(3) . . ?
C6 C7 C22 108.1(3) . . ?
C7 C8 C9 119.8(3) . . ?
C7 C8 C25 119.9(3) . . ?
C9 C8 C25 107.9(3) . . ?
C1 C9 C8 120.6(3) . . ?
C1 C9 C10 119.5(3) . . ?
C8 C9 C10 107.4(3) . . ?
C11 C10 C26 119.4(3) . . ?
C11 C10 C9 120.2(3) . . ?
C26 C10 C9 108.8(3) . . ?
C10 C11 C29 119.7(3) . . ?
C10 C11 C12 119.8(3) . . ?
C29 C11 C12 108.5(3) . . ?
C2 C12 C13 120.4(3) . . ?
C2 C12 C11 120.0(4) . . ?
C13 C12 C11 107.1(3) . . ?
C14 C13 C30 119.1(3) . . ?
C14 C13 C12 120.0(3) . . ?
C30 C13 C12 107.8(3) . . ?
C13 C14 C15 120.0(3) . . ?
C13 C14 C33 120.0(3) . . ?
C15 C14 C33 107.8(3) . . ?
C3 C15 C14 119.6(3) . . ?
C3 C15 C16 120.6(3) . . ?
C14 C15 C16 107.6(3) . . ?
C17 C16 C34 120.5(3) . . ?
C17 C16 C15 118.8(3) . . ?
C34 C16 C15 108.4(3) . . ?
C16 C17 C18 121.1(3) . . ?
C16 C17 C37 119.1(3) . . ?
C18 C17 C37 107.5(3) . . ?
C4 C18 C17 119.8(3) . . ?
C4 C18 C19 119.1(3) . . ?
C17 C18 C19 108.8(3) . . ?
C20 C19 C18 121.7(3) . . ?
C20 C19 C38 119.3(3) . . ?
C18 C19 C38 107.1(3) . . ?
C19 C20 C21 121.2(3) . . ?
C19 C20 C6 119.1(3) . . ?
C21 C20 C6 107.8(3) . . ?
C40 C21 C22 119.5(3) . . ?
C40 C21 C20 119.9(3) . . ?
C22 C21 C20 108.7(3) . . ?
C23 C22 C21 118.3(3) . . ?
C23 C22 C7 121.0(3) . . ?
C21 C22 C7 107.8(3) . . ?
C22 C23 C42 123.1(3) . . ?
C22 C23 C24 119.6(3) . . ?
C42 C23 C24 108.3(3) . . ?
C25 C24 C44 121.7(3) . . ?
C25 C24 C23 119.8(3) . . ?
C44 C24 C23 110.7(3) . . ?
C24 C25 C26 117.3(3) . . ?
C24 C25 C8 120.5(3) . . ?
C26 C25 C8 108.8(3) . . ?
C27 C26 C25 121.4(3) . . ?
C27 C26 C10 122.4(3) . . ?
C25 C26 C10 107.0(3) . . ?
C26 C27 C45 118.8(3) . . ?
C26 C27 C28 117.6(3) . . ?
C45 C27 C28 116.5(3) . . ?
C29 C28 C47 118.4(3) . . ?
C29 C28 C27 119.4(3) . . ?
C47 C28 C27 115.1(3) . . ?
C28 C29 C30 120.3(3) . . ?
C28 C29 C11 121.5(3) . . ?
C30 C29 C11 107.8(3) . . ?
C31 C30 C29 118.7(3) . . ?
C31 C30 C13 120.2(3) . . ?
C29 C30 C13 108.8(3) . . ?
C30 C31 C48 120.9(3) . . ?
C30 C31 C32 120.9(3) . . ?
C48 C31 C32 110.1(3) . . ?
C33 C32 C50 123.4(3) . . ?
C33 C32 C31 118.5(3) . . ?
C50 C32 C31 108.8(2) . . ?
C32 C33 C34 118.2(3) . . ?
C32 C33 C14 121.1(3) . . ?
C34 C33 C14 108.1(3) . . ?
C35 C34 C16 121.3(3) . . ?
C35 C34 C33 118.6(3) . . ?
C16 C34 C33 108.0(3) . . ?
C34 C35 C36 117.3(3) . . ?
C34 C35 C51 123.2(3) . . ?
C36 C35 C51 108.8(2) . . ?
C37 C36 C35 122.9(3) . . ?
C37 C36 C53 120.4(3) . . ?
C35 C36 C53 106.8(2) . . ?
C36 C37 C38 120.1(3) . . ?
C36 C37 C17 119.0(3) . . ?
C38 C37 C17 107.9(3) . . ?
C39 C38 C37 119.5(3) . . ?
C39 C38 C19 119.4(3) . . ?
C37 C38 C19 108.7(3) . . ?
C38 C39 C40 121.8(3) . . ?
C38 C39 C54 120.2(3) . . ?
C40 C39 C54 107.3(3) . . ?
C21 C40 C39 118.5(3) . . ?
C21 C40 C41 122.1(3) . . ?
C39 C40 C41 109.0(3) . . ?
C42 C41 C40 116.8(3) . . ?
C42 C41 C55 127.9(2) . . ?
C40 C41 C55 106.0(2) . . ?
C41 C42 C23 120.1(3) . . ?
C41 C42 C43 125.2(3) . . ?
C23 C42 C43 106.9(2) . . ?
O1 C43 C44 126.6(3) . . ?
O1 C43 C42 126.6(3) . . ?
C44 C43 C42 105.7(2) . . ?
C45 C44 C24 120.7(3) . . ?
C45 C44 C43 122.9(3) . . ?
C24 C44 C43 107.3(3) . . ?
C44 C45 N1 121.2(3) . . ?
C44 C45 C27 118.3(3) . . ?
N1 C45 C27 118.9(3) . . ?
O2 C46 N1 123.2(3) . . ?
O2 C46 C47 121.9(3) . . ?
N1 C46 C47 114.9(3) . . ?
C48 C47 C28 119.5(3) . . ?
C48 C47 C46 121.5(3) . . ?
C28 C47 C46 117.8(3) . . ?
C47 C48 C31 120.0(3) . . ?
C47 C48 C49 123.5(2) . . ?
C31 C48 C49 108.1(2) . . ?
O3 C49 C48 127.6(3) . . ?
O3 C49 C50 126.5(3) . . ?
C48 C49 C50 104.8(2) . . ?
C51 C50 C32 119.7(3) . . ?
C51 C50 C49 126.8(2) . . ?
C32 C50 C49 106.6(2) . . ?
C50 C51 C35 116.8(2) . . ?
C50 C51 C52 128.1(2) . . ?
C35 C51 C52 106.3(2) . . ?
C53 C52 C57 115.1(2) . . ?
C53 C52 C51 105.7(2) . . ?
C57 C52 C51 136.3(2) . . ?
C54 C53 C52 120.8(2) . . ?
C54 C53 C36 119.6(3) . . ?
C52 C53 C36 111.5(3) . . ?
C53 C54 C55 121.1(2) . . ?
C53 C54 C39 120.0(3) . . ?
C55 C54 C39 110.8(3) . . ?
C56 C55 C54 114.1(3) . . ?
C56 C55 C41 136.4(2) . . ?
C54 C55 C41 105.8(2) . . ?
C55 C56 C57 120.2(2) . . ?
C55 C56 C60 131.5(3) . . ?
C57 C56 C60 108.3(2) . . ?
C52 C57 C56 119.4(2) . . ?
C52 C57 C58 132.2(3) . . ?
C56 C57 C58 108.4(2) . . ?
N2 C58 C57 132.2(3) . . ?
N2 C58 C59 122.0(2) . . ?
C57 C58 C59 105.2(2) . . ?
N3 C59 C60 124.4(3) . . ?
N3 C59 C58 125.9(3) . . ?
C60 C59 C58 109.5(2) . . ?
N4 C60 C59 124.0(2) . . ?
N4 C60 C56 127.3(2) . . ?
C59 C60 C56 108.4(2) . . ?
N4 C61 C62 119.3(3) . . ?
N4 C61 C66 122.3(3) . . ?
C62 C61 C66 118.4(3) . . ?
C63 C62 C61 120.9(3) . . ?
C62 C63 C64 120.6(3) . . ?
C65 C64 C63 120.6(3) . . ?
C64 C65 C66 120.0(3) . . ?
N3 C66 C65 118.3(3) . . ?
N3 C66 C61 122.2(3) . . ?
C65 C66 C61 119.5(3) . . ?
C68 C67 C72 118.7(3) . . ?
C68 C67 N2 121.4(3) . . ?
C72 C67 N2 119.8(3) . . ?
C69 C68 C67 120.0(3) . . ?
C68 C69 C70 121.4(4) . . ?
C71 C70 C69 117.5(4) . . ?
C71 C70 C73A 113.2(5) . . ?
C69 C70 C73A 128.9(5) . . ?
C71 C70 C73B 135.9(6) . . ?
C69 C70 C73B 105.3(6) . . ?
C70 C71 C72 122.0(4) . . ?
C71 C72 C67 120.0(4) . . ?
C74A C73A C75A 113.6(12) . . ?
C74A C73A C70 104.8(5) . . ?
C75A C73A C70 110.0(13) . . ?
C75B C73B C74B 114(2) . . ?
C75B C73B C70 101(2) . . ?
C74B C73B C70 110.8(9) . . ?
C77 C76 C81 120.0(3) . . ?
C77 C76 N1 119.9(3) . . ?
C81 C76 N1 120.1(3) . . ?
C76 C77 C78 119.6(4) . . ?
C79 C78 C77 122.8(4) . . ?
C78 C79 C80 116.6(4) . . ?
C78 C79 C82A 143.4(7) . . ?
C80 C79 C82A 99.6(7) . . ?
C78 C79 C82B 110.8(6) . . ?
C80 C79 C82B 132.6(6) . . ?
C79 C80 C81 122.3(4) . . ?
C76 C81 C80 118.7(4) . . ?
C83A C82A C84A 113.3(12) . . ?
C83A C82A C79 131.8(12) . . ?
C84A C82A C79 114.7(11) . . ?
C83B C82B C84B 121.5(7) . . ?
C83B C82B C79 118.7(7) . . ?
C84B C82B C79 114.0(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 C1 C2 C12 0.6(4) . . . . ?
C5 C1 C2 C12 142.7(3) . . . . ?
C9 C1 C2 C3 -141.6(3) . . . . ?
C5 C1 C2 C3 0.5(3) . . . . ?
C12 C2 C3 C15 -0.6(5) . . . . ?
C1 C2 C3 C15 142.1(3) . . . . ?
C12 C2 C3 C4 -143.4(3) . . . . ?
C1 C2 C3 C4 -0.7(3) . . . . ?
C15 C3 C4 C18 -0.4(5) . . . . ?
C2 C3 C4 C18 142.8(3) . . . . ?
C15 C3 C4 C5 -142.6(3) . . . . ?
C2 C3 C4 C5 0.6(3) . . . . ?
C18 C4 C5 C6 -0.2(5) . . . . ?
C3 C4 C5 C6 141.9(3) . . . . ?
C18 C4 C5 C1 -142.5(3) . . . . ?
C3 C4 C5 C1 -0.3(3) . . . . ?
C9 C1 C5 C6 -0.2(5) . . . . ?
C2 C1 C5 C6 -142.6(3) . . . . ?
C9 C1 C5 C4 142.3(3) . . . . ?
C2 C1 C5 C4 -0.1(3) . . . . ?
C4 C5 C6 C7 -138.3(3) . . . . ?
C1 C5 C6 C7 -0.5(5) . . . . ?
C4 C5 C6 C20 -0.4(5) . . . . ?
C1 C5 C6 C20 137.4(3) . . . . ?
C5 C6 C7 C8 0.9(5) . . . . ?
C20 C6 C7 C8 -141.6(3) . . . . ?
C5 C6 C7 C22 141.9(3) . . . . ?
C20 C6 C7 C22 -0.6(4) . . . . ?
C6 C7 C8 C9 -0.5(5) . . . . ?
C22 C7 C8 C9 -137.4(3) . . . . ?
C6 C7 C8 C25 137.1(3) . . . . ?
C22 C7 C8 C25 0.2(5) . . . . ?
C2 C1 C9 C8 138.3(3) . . . . ?
C5 C1 C9 C8 0.5(5) . . . . ?
C2 C1 C9 C10 1.0(4) . . . . ?
C5 C1 C9 C10 -136.8(3) . . . . ?
C7 C8 C9 C1 -0.2(5) . . . . ?
C25 C8 C9 C1 -142.3(3) . . . . ?
C7 C8 C9 C10 141.6(3) . . . . ?
C25 C8 C9 C10 -0.5(4) . . . . ?
C1 C9 C10 C11 -1.7(4) . . . . ?
C8 C9 C10 C11 -144.0(3) . . . . ?
C1 C9 C10 C26 141.3(3) . . . . ?
C8 C9 C10 C26 -1.0(4) . . . . ?
C26 C10 C11 C29 0.0(4) . . . . ?
C9 C10 C11 C29 139.2(3) . . . . ?
C26 C10 C11 C12 -138.3(3) . . . . ?
C9 C10 C11 C12 0.9(4) . . . . ?
C1 C2 C12 C13 -138.6(3) . . . . ?
C3 C2 C12 C13 -0.1(4) . . . . ?
C1 C2 C12 C11 -1.5(4) . . . . ?
C3 C2 C12 C11 137.0(3) . . . . ?
C10 C11 C12 C2 0.8(4) . . . . ?
C29 C11 C12 C2 -141.7(3) . . . . ?
C10 C11 C12 C13 142.9(3) . . . . ?
C29 C11 C12 C13 0.4(3) . . . . ?
C2 C12 C13 C14 1.0(4) . . . . ?
C11 C12 C13 C14 -140.9(3) . . . . ?
C2 C12 C13 C30 141.8(3) . . . . ?
C11 C12 C13 C30 -0.1(3) . . . . ?
C30 C13 C14 C15 -137.6(3) . . . . ?
C12 C13 C14 C15 -1.2(4) . . . . ?
C30 C13 C14 C33 0.3(5) . . . . ?
C12 C13 C14 C33 136.7(3) . . . . ?
C4 C3 C15 C14 138.6(3) . . . . ?
C2 C3 C15 C14 0.5(5) . . . . ?
C4 C3 C15 C16 0.9(5) . . . . ?
C2 C3 C15 C16 -137.2(3) . . . . ?
C13 C14 C15 C3 0.4(4) . . . . ?
C33 C14 C15 C3 -142.0(3) . . . . ?
C13 C14 C15 C16 143.0(3) . . . . ?
C33 C14 C15 C16 0.6(3) . . . . ?
C3 C15 C16 C17 -1.3(4) . . . . ?
C14 C15 C16 C17 -143.4(3) . . . . ?
C3 C15 C16 C34 141.3(3) . . . . ?
C14 C15 C16 C34 -0.8(4) . . . . ?
C34 C16 C17 C18 -136.8(3) . . . . ?
C15 C16 C17 C18 1.1(4) . . . . ?
C34 C16 C17 C37 0.7(5) . . . . ?
C15 C16 C17 C37 138.7(3) . . . . ?
C3 C4 C18 C17 0.2(5) . . . . ?
C5 C4 C18 C17 138.2(3) . . . . ?
C3 C4 C18 C19 -137.9(3) . . . . ?
C5 C4 C18 C19 0.1(5) . . . . ?
C16 C17 C18 C4 -0.6(4) . . . . ?
C37 C17 C18 C4 -142.4(3) . . . . ?
C16 C17 C18 C19 141.4(3) . . . . ?
C37 C17 C18 C19 -0.5(3) . . . . ?
C4 C18 C19 C20 0.7(5) . . . . ?
C17 C18 C19 C20 -141.6(3) . . . . ?
C4 C18 C19 C38 142.9(3) . . . . ?
C17 C18 C19 C38 0.7(3) . . . . ?
C18 C19 C20 C21 137.0(3) . . . . ?
C38 C19 C20 C21 -0.9(5) . . . . ?
C18 C19 C20 C6 -1.2(4) . . . . ?
C38 C19 C20 C6 -139.1(3) . . . . ?
C5 C6 C20 C19 1.1(5) . . . . ?
C7 C6 C20 C19 143.7(3) . . . . ?
C5 C6 C20 C21 -142.2(3) . . . . ?
C7 C6 C20 C21 0.4(4) . . . . ?
C19 C20 C21 C40 0.0(5) . . . . ?
C6 C20 C21 C40 142.4(3) . . . . ?
C19 C20 C21 C22 -142.5(3) . . . . ?
C6 C20 C21 C22 -0.1(4) . . . . ?
C40 C21 C22 C23 -1.0(5) . . . . ?
C20 C21 C22 C23 141.7(3) . . . . ?
C40 C21 C22 C7 -142.9(3) . . . . ?
C20 C21 C22 C7 -0.2(4) . . . . ?
C8 C7 C22 C23 1.3(5) . . . . ?
C6 C7 C22 C23 -140.2(3) . . . . ?
C8 C7 C22 C21 141.9(3) . . . . ?
C6 C7 C22 C21 0.5(4) . . . . ?
C21 C22 C23 C42 4.2(5) . . . . ?
C7 C22 C23 C42 140.9(3) . . . . ?
C21 C22 C23 C24 -139.2(3) . . . . ?
C7 C22 C23 C24 -2.4(5) . . . . ?
C22 C23 C24 C25 2.2(5) . . . . ?
C42 C23 C24 C25 -146.1(3) . . . . ?
C22 C23 C24 C44 151.8(3) . . . . ?
C42 C23 C24 C44 3.6(4) . . . . ?
C44 C24 C25 C26 -10.5(5) . . . . ?
C23 C24 C25 C26 135.7(3) . . . . ?
C44 C24 C25 C8 -146.9(3) . . . . ?
C23 C24 C25 C8 -0.7(5) . . . . ?
C7 C8 C25 C24 -0.5(5) . . . . ?
C9 C8 C25 C24 141.6(3) . . . . ?
C7 C8 C25 C26 -140.2(3) . . . . ?
C9 C8 C25 C26 1.9(4) . . . . ?
C24 C25 C26 C27 3.9(5) . . . . ?
C8 C25 C26 C27 145.1(3) . . . . ?
C24 C25 C26 C10 -143.6(3) . . . . ?
C8 C25 C26 C10 -2.5(3) . . . . ?
C11 C10 C26 C27 -1.6(4) . . . . ?
C9 C10 C26 C27 -145.0(3) . . . . ?
C11 C10 C26 C25 145.5(3) . . . . ?
C9 C10 C26 C25 2.2(3) . . . . ?
C25 C26 C27 C45 8.2(4) . . . . ?
C10 C26 C27 C45 150.8(3) . . . . ?
C25 C26 C27 C28 -141.2(3) . . . . ?
C10 C26 C27 C28 1.4(4) . . . . ?
C26 C27 C28 C29 0.5(4) . . . . ?
C45 C27 C28 C29 -149.6(3) . . . . ?
C26 C27 C28 C47 150.6(3) . . . . ?
C45 C27 C28 C47 0.5(4) . . . . ?
C47 C28 C29 C30 -10.6(4) . . . . ?
C27 C28 C29 C30 138.6(3) . . . . ?
C47 C28 C29 C11 -151.3(3) . . . . ?
C27 C28 C29 C11 -2.1(4) . . . . ?
C10 C11 C29 C28 1.8(4) . . . . ?
C12 C11 C29 C28 144.4(3) . . . . ?
C10 C11 C29 C30 -143.1(3) . . . . ?
C12 C11 C29 C30 -0.5(3) . . . . ?
C28 C29 C30 C31 -2.6(4) . . . . ?
C11 C29 C30 C31 142.9(3) . . . . ?
C28 C29 C30 C13 -145.0(3) . . . . ?
C11 C29 C30 C13 0.5(3) . . . . ?
C14 C13 C30 C31 -0.8(5) . . . . ?
C12 C13 C30 C31 -141.9(3) . . . . ?
C14 C13 C30 C29 141.0(3) . . . . ?
C12 C13 C30 C29 -0.2(3) . . . . ?
C29 C30 C31 C48 10.0(4) . . . . ?
C13 C30 C31 C48 148.0(3) . . . . ?
C29 C30 C31 C32 -135.8(3) . . . . ?
C13 C30 C31 C32 2.2(4) . . . . ?
C30 C31 C32 C33 -3.2(4) . . . . ?
C48 C31 C32 C33 -152.3(3) . . . . ?
C30 C31 C32 C50 144.6(3) . . . . ?
C48 C31 C32 C50 -4.5(4) . . . . ?
C50 C32 C33 C34 -2.6(5) . . . . ?
C31 C32 C33 C34 140.2(3) . . . . ?
C50 C32 C33 C14 -140.1(3) . . . . ?
C31 C32 C33 C14 2.7(4) . . . . ?
C13 C14 C33 C32 -1.3(5) . . . . ?
C15 C14 C33 C32 141.1(3) . . . . ?
C13 C14 C33 C34 -142.5(3) . . . . ?
C15 C14 C33 C34 -0.1(3) . . . . ?
C17 C16 C34 C35 0.6(5) . . . . ?
C15 C16 C34 C35 -141.2(3) . . . . ?
C17 C16 C34 C33 142.6(3) . . . . ?
C15 C16 C34 C33 0.8(3) . . . . ?
C32 C33 C34 C35 0.2(5) . . . . ?
C14 C33 C34 C35 142.7(3) . . . . ?
C32 C33 C34 C16 -142.9(3) . . . . ?
C14 C33 C34 C16 -0.4(3) . . . . ?
C16 C34 C35 C36 -1.5(4) . . . . ?
C33 C34 C35 C36 -139.6(3) . . . . ?
C16 C34 C35 C51 138.9(3) . . . . ?
C33 C34 C35 C51 0.8(5) . . . . ?
C34 C35 C36 C37 1.0(4) . . . . ?
C51 C35 C36 C37 -144.7(3) . . . . ?
C34 C35 C36 C53 146.6(3) . . . . ?
C51 C35 C36 C53 0.8(3) . . . . ?
C35 C36 C37 C38 137.1(3) . . . . ?
C53 C36 C37 C38 -4.0(4) . . . . ?
C35 C36 C37 C17 0.3(4) . . . . ?
C53 C36 C37 C17 -140.8(3) . . . . ?
C16 C17 C37 C36 -1.2(5) . . . . ?
C18 C17 C37 C36 141.6(3) . . . . ?
C16 C17 C37 C38 -142.7(3) . . . . ?
C18 C17 C37 C38 0.0(3) . . . . ?
C36 C37 C38 C39 1.3(4) . . . . ?
C17 C37 C38 C39 142.3(3) . . . . ?
C36 C37 C38 C19 -140.7(3) . . . . ?
C17 C37 C38 C19 0.4(3) . . . . ?
C20 C19 C38 C39 0.8(4) . . . . ?
C18 C19 C38 C39 -142.6(3) . . . . ?
C20 C19 C38 C37 142.7(3) . . . . ?
C18 C19 C38 C37 -0.6(3) . . . . ?
C37 C38 C39 C40 -137.7(3) . . . . ?
C19 C38 C39 C40 0.2(4) . . . . ?
C37 C38 C39 C54 2.1(4) . . . . ?
C19 C38 C39 C54 140.0(3) . . . . ?
C22 C21 C40 C39 139.4(3) . . . . ?
C20 C21 C40 C39 0.9(4) . . . . ?
C22 C21 C40 C41 -1.5(5) . . . . ?
C20 C21 C40 C41 -140.0(3) . . . . ?
C38 C39 C40 C21 -1.0(4) . . . . ?
C54 C39 C40 C21 -145.3(3) . . . . ?
C38 C39 C40 C41 144.6(3) . . . . ?
C54 C39 C40 C41 0.3(3) . . . . ?
C21 C40 C41 C42 0.8(4) . . . . ?
C39 C40 C41 C42 -143.3(3) . . . . ?
C21 C40 C41 C55 150.2(3) . . . . ?
C39 C40 C41 C55 6.1(3) . . . . ?
C40 C41 C42 C23 2.2(4) . . . . ?
C55 C41 C42 C23 -139.5(3) . . . . ?
C40 C41 C42 C43 147.5(3) . . . . ?
C55 C41 C42 C43 5.8(4) . . . . ?
C22 C23 C42 C41 -4.9(5) . . . . ?
C24 C23 C42 C41 142.0(3) . . . . ?
C22 C23 C42 C43 -155.7(3) . . . . ?
C24 C23 C42 C43 -8.9(3) . . . . ?
C41 C42 C43 O1 30.8(5) . . . . ?
C23 C42 C43 O1 179.8(3) . . . . ?
C41 C42 C43 C44 -138.2(3) . . . . ?
C23 C42 C43 C44 10.7(3) . . . . ?
C25 C24 C44 C45 4.6(5) . . . . ?
C23 C24 C44 C45 -144.3(3) . . . . ?
C25 C24 C44 C43 152.3(3) . . . . ?
C23 C24 C44 C43 3.4(3) . . . . ?
O1 C43 C44 C45 -30.8(5) . . . . ?
C42 C43 C44 C45 138.3(3) . . . . ?
O1 C43 C44 C24 -177.7(3) . . . . ?
C42 C43 C44 C24 -8.6(3) . . . . ?
C24 C44 C45 N1 173.9(3) . . . . ?
C43 C44 C45 N1 31.2(4) . . . . ?
C24 C44 C45 C27 7.9(4) . . . . ?
C43 C44 C45 C27 -134.7(3) . . . . ?
C46 N1 C45 C44 -139.9(3) . . . . ?
C76 N1 C45 C44 46.8(4) . . . . ?
C46 N1 C45 C27 26.0(4) . . . . ?
C76 N1 C45 C27 -147.3(3) . . . . ?
C26 C27 C45 C44 -14.0(4) . . . . ?
C28 C27 C45 C44 135.7(3) . . . . ?
C26 C27 C45 N1 179.7(3) . . . . ?
C28 C27 C45 N1 -30.6(4) . . . . ?
C45 N1 C46 O2 -170.5(2) . . . . ?
C76 N1 C46 O2 2.9(4) . . . . ?
C45 N1 C46 C47 8.4(3) . . . . ?
C76 N1 C46 C47 -178.1(2) . . . . ?
C29 C28 C47 C48 16.7(4) . . . . ?
C27 C28 C47 C48 -133.7(3) . . . . ?
C29 C28 C47 C46 -175.9(2) . . . . ?
C27 C28 C47 C46 33.7(3) . . . . ?
O2 C46 C47 C48 -52.9(4) . . . . ?
N1 C46 C47 C48 128.1(3) . . . . ?
O2 C46 C47 C28 140.0(3) . . . . ?
N1 C46 C47 C28 -39.0(3) . . . . ?
C28 C47 C48 C31 -9.7(4) . . . . ?
C46 C47 C48 C31 -176.6(3) . . . . ?
C28 C47 C48 C49 134.7(3) . . . . ?
C46 C47 C48 C49 -32.2(4) . . . . ?
C30 C31 C48 C47 -3.9(4) . . . . ?
C32 C31 C48 C47 145.3(3) . . . . ?
C30 C31 C48 C49 -153.1(3) . . . . ?
C32 C31 C48 C49 -4.0(3) . . . . ?
C47 C48 C49 O3 30.7(5) . . . . ?
C31 C48 C49 O3 178.7(3) . . . . ?
C47 C48 C49 C50 -137.6(3) . . . . ?
C31 C48 C49 C50 10.4(3) . . . . ?
C33 C32 C50 C51 4.0(5) . . . . ?
C31 C32 C50 C51 -141.8(3) . . . . ?
C33 C32 C50 C49 156.8(3) . . . . ?
C31 C32 C50 C49 11.0(3) . . . . ?
O3 C49 C50 C51 -31.2(5) . . . . ?
C48 C49 C50 C51 137.3(3) . . . . ?
O3 C49 C50 C32 178.6(3) . . . . ?
C48 C49 C50 C32 -13.0(3) . . . . ?
C32 C50 C51 C35 -2.8(4) . . . . ?
C49 C50 C51 C35 -149.6(3) . . . . ?
C32 C50 C51 C52 139.8(3) . . . . ?
C49 C50 C51 C52 -6.9(5) . . . . ?
C34 C35 C51 C50 0.5(4) . . . . ?
C36 C35 C51 C50 143.8(3) . . . . ?
C34 C35 C51 C52 -149.6(3) . . . . ?
C36 C35 C51 C52 -6.3(3) . . . . ?
C50 C51 C52 C53 -136.2(3) . . . . ?
C35 C51 C52 C53 9.4(3) . . . . ?
C50 C51 C52 C57 22.2(5) . . . . ?
C35 C51 C52 C57 167.8(3) . . . . ?
C57 C52 C53 C54 -24.7(4) . . . . ?
C51 C52 C53 C54 139.0(2) . . . . ?
C57 C52 C53 C36 -173.0(2) . . . . ?
C51 C52 C53 C36 -9.3(3) . . . . ?
C37 C36 C53 C54 3.3(4) . . . . ?
C35 C36 C53 C54 -143.3(3) . . . . ?
C37 C36 C53 C52 152.0(3) . . . . ?
C35 C36 C53 C52 5.5(3) . . . . ?
C52 C53 C54 C55 0.3(4) . . . . ?
C36 C53 C54 C55 146.1(2) . . . . ?
C52 C53 C54 C39 -145.7(3) . . . . ?
C36 C53 C54 C39 0.2(4) . . . . ?
C38 C39 C54 C53 -2.9(4) . . . . ?
C40 C39 C54 C53 142.1(3) . . . . ?
C38 C39 C54 C55 -152.0(3) . . . . ?
C40 C39 C54 C55 -7.0(3) . . . . ?
C53 C54 C55 C56 23.9(3) . . . . ?
C39 C54 C55 C56 172.7(2) . . . . ?
C53 C54 C55 C41 -138.0(2) . . . . ?
C39 C54 C55 C41 10.7(3) . . . . ?
C42 C41 C55 C56 -21.0(5) . . . . ?
C40 C41 C55 C56 -165.9(3) . . . . ?
C42 C41 C55 C54 134.8(3) . . . . ?
C40 C41 C55 C54 -10.1(3) . . . . ?
C54 C55 C56 C57 -23.6(3) . . . . ?
C41 C55 C56 C57 130.8(3) . . . . ?
C54 C55 C56 C60 155.4(2) . . . . ?
C41 C55 C56 C60 -50.2(4) . . . . ?
C53 C52 C57 C56 24.4(3) . . . . ?
C51 C52 C57 C56 -132.6(3) . . . . ?
C53 C52 C57 C58 -153.0(3) . . . . ?
C51 C52 C57 C58 50.0(5) . . . . ?
C55 C56 C57 C52 -0.2(3) . . . . ?
C60 C56 C57 C52 -179.4(2) . . . . ?
C55 C56 C57 C58 177.8(2) . . . . ?
C60 C56 C57 C58 -1.4(3) . . . . ?
C67 N2 C58 C57 -3.6(4) . . . . ?
C67 N2 C58 C59 -173.3(2) . . . . ?
C52 C57 C58 N2 10.2(5) . . . . ?
C56 C57 C58 N2 -167.4(3) . . . . ?
C52 C57 C58 C59 -178.8(2) . . . . ?
C56 C57 C58 C59 3.6(3) . . . . ?
C66 N3 C59 C60 -0.2(4) . . . . ?
C66 N3 C59 C58 173.8(2) . . . . ?
N2 C58 C59 N3 -7.3(4) . . . . ?
C57 C58 C59 N3 -179.4(2) . . . . ?
N2 C58 C59 C60 167.6(2) . . . . ?
C57 C58 C59 C60 -4.5(3) . . . . ?
C61 N4 C60 C59 -3.6(3) . . . . ?
C61 N4 C60 C56 -177.4(2) . . . . ?
N3 C59 C60 N4 4.0(4) . . . . ?
C58 C59 C60 N4 -171.0(2) . . . . ?
N3 C59 C60 C56 178.7(2) . . . . ?
C58 C59 C60 C56 3.8(3) . . . . ?
C55 C56 C60 N4 -6.0(4) . . . . ?
C57 C56 C60 N4 173.1(2) . . . . ?
C55 C56 C60 C59 179.5(2) . . . . ?
C57 C56 C60 C59 -1.5(3) . . . . ?
C60 N4 C61 C62 179.2(2) . . . . ?
C60 N4 C61 C66 0.2(4) . . . . ?
N4 C61 C62 C63 179.7(3) . . . . ?
C66 C61 C62 C63 -1.3(5) . . . . ?
C61 C62 C63 C64 1.3(5) . . . . ?
C62 C63 C64 C65 -1.2(6) . . . . ?
C63 C64 C65 C66 1.2(6) . . . . ?
C59 N3 C66 C65 -180.0(3) . . . . ?
C59 N3 C66 C61 -3.1(4) . . . . ?
C64 C65 C66 N3 175.8(3) . . . . ?
C64 C65 C66 C61 -1.2(5) . . . . ?
N4 C61 C66 N3 3.3(4) . . . . ?
C62 C61 C66 N3 -175.7(3) . . . . ?
N4 C61 C66 C65 -179.8(3) . . . . ?
C62 C61 C66 C65 1.2(4) . . . . ?
C58 N2 C67 C68 63.9(4) . . . . ?
C58 N2 C67 C72 -119.1(3) . . . . ?
C72 C67 C68 C69 3.3(5) . . . . ?
N2 C67 C68 C69 -179.6(3) . . . . ?
C67 C68 C69 C70 1.3(5) . . . . ?
C68 C69 C70 C71 -4.7(6) . . . . ?
C68 C69 C70 C73A 167.8(5) . . . . ?
C68 C69 C70 C73B -173.6(6) . . . . ?
C69 C70 C71 C72 3.5(7) . . . . ?
C73A C70 C71 C72 -170.1(4) . . . . ?
C73B C70 C71 C72 168.1(8) . . . . ?
C70 C71 C72 C67 1.0(7) . . . . ?
C68 C67 C72 C71 -4.5(5) . . . . ?
N2 C67 C72 C71 178.4(3) . . . . ?
C71 C70 C73A C74A -120.7(6) . . . . ?
C69 C70 C73A C74A 66.6(7) . . . . ?
C71 C70 C73A C75A 116.8(12) . . . . ?
C69 C70 C73A C75A -55.9(13) . . . . ?
C71 C70 C73B C75B 100(2) . . . . ?
C69 C70 C73B C75B -94(2) . . . . ?
C71 C70 C73B C74B -21.1(15) . . . . ?
C69 C70 C73B C74B 144.7(9) . . . . ?
C46 N1 C76 C77 51.6(4) . . . . ?
C45 N1 C76 C77 -135.1(3) . . . . ?
C46 N1 C76 C81 -127.1(3) . . . . ?
C45 N1 C76 C81 46.2(4) . . . . ?
C81 C76 C77 C78 -0.5(5) . . . . ?
N1 C76 C77 C78 -179.2(3) . . . . ?
C76 C77 C78 C79 -1.0(6) . . . . ?
C77 C78 C79 C80 1.3(6) . . . . ?
C77 C78 C79 C82A -168.7(9) . . . . ?
C77 C78 C79 C82B 179.7(4) . . . . ?
C78 C79 C80 C81 -0.3(6) . . . . ?
C82A C79 C80 C81 173.7(6) . . . . ?
C82B C79 C80 C81 -178.2(5) . . . . ?
C77 C76 C81 C80 1.5(5) . . . . ?
N1 C76 C81 C80 -179.8(3) . . . . ?
C79 C80 C81 C76 -1.1(5) . . . . ?
C78 C79 C82A C83A -116.4(16) . . . . ?
C80 C79 C82A C83A 72.6(18) . . . . ?
C78 C79 C82A C84A 69.9(16) . . . . ?
C80 C79 C82A C84A -101.0(13) . . . . ?
C78 C79 C82B C83B -121.6(8) . . . . ?
C80 C79 C82B C83B 56.4(11) . . . . ?
C78 C79 C82B C84B 84.7(8) . . . . ?
C80 C79 C82B C84B -97.2(9) . . . . ?

_refine_diff_density_max         0.380
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.041




####################################################################### 
# 
# 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_tx9246_sq
_database_code_depnum_ccdc_archive 'CCDC 2116050'
loop_
_audit_author_name
_audit_author_address
Gan 'Peking University'
_audit_update_record             
;
2021-10-16 deposited with the CCDC.	2021-12-06 downloaded from the CCDC.
;
_audit_creation_date             2021-09-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C H2 Cl2, C75 H17 N3 O6, O'
_chemical_formula_sum            'C76 H19 Cl2 N3 O7'
_chemical_formula_weight         1156.84
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNO
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      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                   11.8309(5)
_cell_length_b                   14.1678(4)
_cell_length_c                   15.5000(4)
_cell_angle_alpha                99.843(2)
_cell_angle_beta                 96.215(3)
_cell_angle_gamma                107.148(3)
_cell_volume                     2411.05(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10857
_cell_measurement_temperature    169.99(13)
_cell_measurement_theta_max      74.6240
_cell_measurement_theta_min      3.9170
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.823
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70648
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            33615
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.232
_diffrn_reflns_theta_min         2.936
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(13)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  28.00   0.50    0.50    --  -46.95  19.00 -30.00   96
  2  ω     73.00 117.00   0.50    0.50    --   46.95 137.00  24.00   88
  3  ω     96.00 121.00   0.50    2.00    --  103.25 137.00  24.00   50
  4  ω    123.00 169.00   0.50    2.00    --  103.25  45.00   0.00   92
  5  ω    120.00 148.00   0.50    2.00    --  103.25  45.00 -90.00   56
  6  ω    109.00 169.00   0.50    2.00    --  103.25  61.00-150.00  120
  7  ω    121.00 146.00   0.50    2.00    --  103.25 132.00-152.00   50
  8  ω     95.00 168.00   0.50    2.00    --  103.25  30.00 -30.00  146
  9  ω     83.00 109.00   0.50    2.00    --  103.25 -77.00 120.00   52
 10  ω     56.00  82.00   0.50    0.50    --   46.95-132.00 138.00   52
 11  ω     50.00  75.00   0.50    2.00    --  103.25-132.00 138.00   50
 12  ω     47.00  73.00   0.50    2.00    --  103.25-125.00  60.00   52
 13  ω     31.00 101.00   0.50    2.00    --  103.25 -94.00 120.00  140
 14  ω     32.00  77.00   0.50    2.00    --  103.25 -77.00 120.00   90
 15  ω     35.00  94.00   0.50    2.00    --  103.25-125.00   0.00  118
 16  ω     49.00  97.00   0.50    0.50    --   46.95-137.00 -38.00   96
 17  ω     35.00 119.00   0.50    2.00    --  103.25-137.00 -38.00  168
 18  ω     32.00  65.00   0.50    2.00    --  103.25 -61.00 -90.00   66
 19  ω     32.00  74.00   0.50    2.00    --  103.25 -61.00 -30.00   84
 20  ω     31.00 106.00   0.50    2.00    --  103.25 -94.00-180.00  150
 21  ω    -27.00  25.00   0.50    0.50    --   46.95 -19.00  60.00  104
 22  ω    -27.00  30.00   0.50    0.50    --   46.95 -19.00 120.00  114
 23  ω    -85.00 -60.00   0.50    0.50    --  -46.95 137.00  24.00   50
 24  ω    -25.00  46.00   0.50    0.50    --   46.95 -38.00-180.00  142
 25  ω    -98.00 -64.00   0.50    0.50    --  -46.95 132.00-152.00   68
 26  ω   -107.00 -81.00   0.50    2.00    --  -99.00 132.00-152.00   52
 27  ω    -68.00 -28.00   0.50    2.00    --  -99.00  61.00-120.00   80
 28  ω    -75.00 -49.00   0.50    2.00    --  -99.00 125.00 -60.00   52
 29  ω   -106.00 -72.00   0.50    2.00    --  -99.00 137.00  24.00   68
 30  ω   -112.00 -84.00   0.50    2.00    --  -99.00 125.00 -60.00   56
 31  ω   -122.00 -43.00   0.50    2.00    --  -99.00 139.00 -12.06  158
 32  ω   -101.00 -28.00   0.50    2.00    --  -99.00  77.00  30.00  146
 33  ω    -82.00 -56.00   0.50    2.00    --  -99.00 125.00 120.00   52
 34  ω   -112.00 -86.00   0.50    2.00    --  -99.00 125.00 120.00   52
 35  ω   -123.00 -70.00   0.50    2.00    --  -99.00 141.00  53.87  106
 36  ω   -167.00 -91.00   0.50    2.00    --  -99.00 -15.00 120.00  152
 37  ω   -147.00 -77.00   0.50    2.00    --  -99.00 -76.00  65.56  140
 38  ω   -116.00 -75.00   0.50    0.50    --  -46.95-132.00 138.00   82
 39  ω   -115.00 -75.00   0.50    0.50    --  -46.95-125.00  60.00   80
 40  ω   -119.00 -67.00   0.50    0.50    --  -46.95-137.00 -38.00  104
 41  ω   -119.00 -76.00   0.50    2.00    --  -99.00 -77.00-120.00   86
 42  ω   -163.00-102.00   0.50    2.00    --  -99.00-137.00 -38.00  122
 43  ω   -167.00 -85.00   0.50    2.00    --  -99.00 -61.00 -60.00  164
 44  ω   -167.00 -88.00   0.50    2.00    --  -99.00 -54.00-159.61  158
 45  ω   -147.00-104.00   0.50    2.00    --  -99.00-132.00 138.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0382787000
_diffrn_orient_matrix_UB_12      -0.0208841000
_diffrn_orient_matrix_UB_13      -0.1014570000
_diffrn_orient_matrix_UB_21      -0.1026719000
_diffrn_orient_matrix_UB_22      0.0443621000
_diffrn_orient_matrix_UB_23      0.0133265000
_diffrn_orient_matrix_UB_31      0.0843002000
_diffrn_orient_matrix_UB_32      0.1056604000
_diffrn_orient_matrix_UB_33      -0.0015529000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8024
_reflns_number_total             9518
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.819
_refine_diff_density_min         -1.260
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     797
_refine_ls_number_reflns         9518
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0890
_refine_ls_R_factor_gt           0.0789
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1468P)²+3.2465P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2333
_refine_ls_wR_factor_ref         0.2435
_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
2.a Ternary CH refined with riding coordinates:
 C73(H73)
2.b Secondary CH2 refined with riding coordinates:
 C76(H76A,H76B)
2.c Aromatic/amide H refined with riding coordinates:
 C62(H62), C63(H63), C64(H64), C65(H65), C68(H68), C69(H69), C71(H71), C72(H72)
2.d Idealised Me refined as rotating group:
 C74(H74A,H74B,H74C), C75(H75A,H75B,H75C)
2.e Idealised tetrahedral OH refined as rotating group:
 O4(H4), O5(H5)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl -0.16460(12) 0.49391(11) 0.77618(11) 0.0783(4) Uani 1 1 d . . . . .
Cl2 Cl -0.1111(2) 0.55963(15) 0.96842(13) 0.1064(6) Uani 1 1 d . . . . .
C76 C -0.1337(9) 0.4610(5) 0.8777(5) 0.109(3) Uani 1 1 d . . . . .
H76A H -0.200023 0.403762 0.882921 0.130 Uiso 1 1 calc R U . . .
H76B H -0.062509 0.440252 0.878706 0.130 Uiso 1 1 calc R U . . .
O1 O 0.0394(2) 0.72705(19) 0.72531(17) 0.0402(6) Uani 1 1 d . . . . .
O2 O -0.0707(2) 0.6196(2) 0.6028(2) 0.0472(6) Uani 1 1 d . . . . .
O3 O 0.1280(2) 0.6311(2) 0.49472(18) 0.0432(6) Uani 1 1 d . . . . .
O4 O 0.4671(2) 0.74702(18) 0.41149(15) 0.0337(5) Uani 1 1 d . . . . .
H4 H 0.406317 0.723571 0.373678 0.051 Uiso 1 1 calc R U . . .
O5 O 0.5354(2) 1.05441(16) 0.62380(16) 0.0341(5) Uani 1 1 d . . . . .
H5 H 0.489797 1.087795 0.631120 0.051 Uiso 1 1 calc R U . . .
O6 O 0.1967(2) 0.9236(2) 0.69985(18) 0.0431(6) Uani 1 1 d . . . . .
N1 N 0.2914(2) 1.0486(2) 0.57449(18) 0.0313(6) Uani 1 1 d . . . . .
N2 N 0.1400(2) 0.9306(2) 0.41027(18) 0.0325(6) Uani 1 1 d . . . . .
N3 N 0.2383(3) 0.7485(2) 0.35642(18) 0.0321(6) Uani 1 1 d . . . . .
C1 C 0.4802(3) 0.9549(2) 0.6381(2) 0.0293(6) Uani 1 1 d . . . . .
C2 C 0.5688(3) 0.8969(2) 0.6266(2) 0.0306(6) Uani 1 1 d . . . . .
C3 C 0.5482(3) 0.8093(2) 0.5656(2) 0.0297(6) Uani 1 1 d . . . . .
C4 C 0.4343(3) 0.7545(2) 0.4980(2) 0.0299(6) Uani 1 1 d . . . . .
C5 C 0.3491(3) 0.8162(2) 0.5068(2) 0.0285(6) Uani 1 1 d . . . . .
C6 C 0.3697(3) 0.9028(2) 0.5682(2) 0.0286(6) Uani 1 1 d . . . . .
C7 C 0.4055(3) 0.6465(2) 0.5201(2) 0.0298(6) Uani 1 1 d . . . . .
C8 C 0.3026(3) 0.5755(2) 0.5302(2) 0.0308(7) Uani 1 1 d . . . . .
C9 C 0.1774(3) 0.5846(2) 0.5349(2) 0.0336(7) Uani 1 1 d . . . . .
C10 C 0.1381(3) 0.5345(2) 0.6111(2) 0.0347(7) Uani 1 1 d . . . . .
C11 C 0.0857(3) 0.5730(3) 0.6779(2) 0.0369(7) Uani 1 1 d . . . . .
C12 C 0.1246(3) 0.5709(3) 0.7692(2) 0.0374(7) Uani 1 1 d . . . . .
C13 C 0.1452(3) 0.6639(3) 0.8346(2) 0.0380(8) Uani 1 1 d . . . . .
C14 C 0.1260(3) 0.7464(3) 0.7987(2) 0.0366(7) Uani 1 1 d . . . . .
C15 C 0.0106(3) 0.6377(3) 0.6628(3) 0.0382(8) Uani 1 1 d . . . . .
C16 C 0.2093(3) 0.8420(3) 0.8256(2) 0.0348(7) Uani 1 1 d . . . . .
C17 C 0.3050(3) 0.8608(3) 0.8959(2) 0.0359(7) Uani 1 1 d . . . . .
C18 C 0.4131(3) 0.9304(2) 0.8786(2) 0.0348(7) Uani 1 1 d . . . . .
C19 C 0.3896(3) 0.9508(2) 0.7914(2) 0.0320(7) Uani 1 1 d . . . . .
C20 C 0.2533(3) 0.9107(2) 0.7626(2) 0.0330(7) Uani 1 1 d . . . . .
C21 C 0.4786(3) 0.9635(2) 0.7401(2) 0.0301(6) Uani 1 1 d . . . . .
C22 C 0.5943(3) 0.9590(2) 0.7780(2) 0.0316(7) Uani 1 1 d . . . . .
C23 C 0.6476(3) 0.9163(2) 0.7088(2) 0.0314(7) Uani 1 1 d . . . . .
C24 C 0.7148(3) 0.8523(3) 0.7256(2) 0.0342(7) Uani 1 1 d . . . . .
C25 C 0.6926(3) 0.7600(3) 0.6612(2) 0.0332(7) Uani 1 1 d . . . . .
C26 C 0.6070(3) 0.7382(3) 0.5857(2) 0.0319(7) Uani 1 1 d . . . . .
C27 C 0.5198(3) 0.6384(2) 0.5558(2) 0.0316(7) Uani 1 1 d . . . . .
C28 C 0.5295(3) 0.5630(3) 0.6004(2) 0.0334(7) Uani 1 1 d . . . . .
C29 C 0.4217(3) 0.4906(2) 0.6125(2) 0.0338(7) Uani 1 1 d . . . . .
C30 C 0.3129(3) 0.4994(2) 0.5795(2) 0.0331(7) Uani 1 1 d . . . . .
C31 C 0.2176(3) 0.4797(2) 0.6312(2) 0.0341(7) Uani 1 1 d . . . . .
C32 C 0.2366(3) 0.4583(2) 0.7145(2) 0.0360(7) Uani 1 1 d . . . . .
C33 C 0.1917(3) 0.5069(3) 0.7856(2) 0.0370(7) Uani 1 1 d . . . . .
C34 C 0.2789(3) 0.5299(3) 0.8658(2) 0.0385(8) Uani 1 1 d . . . . .
C35 C 0.2996(4) 0.6185(3) 0.9268(2) 0.0396(8) Uani 1 1 d . . . . .
C36 C 0.2325(3) 0.6865(3) 0.9100(2) 0.0386(8) Uani 1 1 d . . . . .
C37 C 0.3131(4) 0.7883(3) 0.9442(2) 0.0396(8) Uani 1 1 d . . . . .
C38 C 0.4293(4) 0.7839(3) 0.9800(2) 0.0397(8) Uani 1 1 d . . . . .
C39 C 0.5329(4) 0.8532(3) 0.9667(2) 0.0377(8) Uani 1 1 d . . . . .
C40 C 0.5241(3) 0.9279(2) 0.9153(2) 0.0362(7) Uani 1 1 d . . . . .
C41 C 0.6179(3) 0.9433(2) 0.8636(2) 0.0353(7) Uani 1 1 d . . . . .
C42 C 0.6881(3) 0.8779(3) 0.8817(2) 0.0353(7) Uani 1 1 d . . . . .
C43 C 0.7336(3) 0.8319(3) 0.8130(2) 0.0357(7) Uani 1 1 d . . . . .
C44 C 0.7244(3) 0.7261(3) 0.8032(2) 0.0361(7) Uani 1 1 d . . . . .
C45 C 0.6985(3) 0.6820(3) 0.7090(2) 0.0352(7) Uani 1 1 d . . . . .
C46 C 0.6193(3) 0.5847(3) 0.6782(2) 0.0351(7) Uani 1 1 d . . . . .
C47 C 0.5641(3) 0.5265(3) 0.7403(2) 0.0359(7) Uani 1 1 d . . . . .
C48 C 0.4430(3) 0.4670(2) 0.6990(2) 0.0354(7) Uani 1 1 d . . . . .
C49 C 0.3515(3) 0.4512(2) 0.7497(2) 0.0374(7) Uani 1 1 d . . . . .
C50 C 0.3782(3) 0.4956(3) 0.8434(2) 0.0374(7) Uani 1 1 d . . . . .
C51 C 0.4954(4) 0.5533(3) 0.8838(2) 0.0386(8) Uani 1 1 d . . . . .
C52 C 0.5900(3) 0.5686(3) 0.8308(2) 0.0365(7) Uani 1 1 d . . . . .
C53 C 0.6715(3) 0.6711(3) 0.8629(2) 0.0369(7) Uani 1 1 d . . . . .
C54 C 0.6259(3) 0.7191(3) 0.9355(2) 0.0372(7) Uani 1 1 d . . . . .
C55 C 0.5168(4) 0.6465(3) 0.9483(2) 0.0387(8) Uani 1 1 d . . . . .
C56 C 0.4206(4) 0.6780(3) 0.9698(2) 0.0387(8) Uani 1 1 d . . . . .
C57 C 0.6338(3) 0.8211(3) 0.9443(2) 0.0378(8) Uani 1 1 d . . . . .
C58 C 0.2894(3) 0.9580(2) 0.5382(2) 0.0293(6) Uani 1 1 d . . . . .
C59 C 0.2169(3) 0.9004(2) 0.4561(2) 0.0301(6) Uani 1 1 d . . . . .
C60 C 0.2560(3) 0.8098(2) 0.4306(2) 0.0293(6) Uani 1 1 d . . . . .
C61 C 0.2101(3) 1.0832(2) 0.5296(2) 0.0318(7) Uani 1 1 d . . . . .
C62 C 0.2023(3) 1.1795(3) 0.5641(2) 0.0368(7) Uani 1 1 d . . . . .
H62 H 0.252355 1.219627 0.616059 0.044 Uiso 1 1 calc R U . . .
C63 C 0.1201(3) 1.2136(3) 0.5200(3) 0.0382(8) Uani 1 1 d . . . . .
H63 H 0.114582 1.276881 0.543071 0.046 Uiso 1 1 calc R U . . .
C64 C 0.0446(3) 1.1551(3) 0.4415(3) 0.0381(8) Uani 1 1 d . . . . .
H64 H -0.010328 1.179810 0.412992 0.046 Uiso 1 1 calc R U . . .
C65 C 0.0509(3) 1.0619(3) 0.4060(2) 0.0356(7) Uani 1 1 d . . . . .
H65 H 0.000415 1.023550 0.353579 0.043 Uiso 1 1 calc R U . . .
C66 C 0.1340(3) 1.0237(2) 0.4491(2) 0.0321(7) Uani 1 1 d . . . . .
C67 C 0.1622(3) 0.7595(2) 0.2833(2) 0.0306(7) Uani 1 1 d . . . . .
C68 C 0.0386(3) 0.7231(3) 0.2737(2) 0.0388(8) Uani 1 1 d . . . . .
H68 H 0.002405 0.687103 0.313681 0.047 Uiso 1 1 calc R U . . .
C69 C -0.0314(3) 0.7405(3) 0.2038(3) 0.0400(8) Uani 1 1 d . . . . .
H69 H -0.114528 0.715467 0.197566 0.048 Uiso 1 1 calc R U . . .
C70 C 0.0199(3) 0.7943(3) 0.1432(2) 0.0350(7) Uani 1 1 d . . . . .
C71 C 0.1442(3) 0.8246(3) 0.1515(2) 0.0417(8) Uani 1 1 d . . . . .
H71 H 0.180949 0.857988 0.110141 0.050 Uiso 1 1 calc R U . . .
C72 C 0.2145(3) 0.8062(3) 0.2201(2) 0.0394(8) Uani 1 1 d . . . . .
H72 H 0.297355 0.825373 0.223372 0.047 Uiso 1 1 calc R U . . .
C73 C -0.0565(4) 0.8252(3) 0.0753(3) 0.0456(9) Uani 1 1 d . . . . .
H73 H -0.136731 0.774811 0.061501 0.055 Uiso 1 1 calc R U . . .
C74 C -0.0686(5) 0.9277(4) 0.1163(4) 0.0665(13) Uani 1 1 d . . . . .
H74A H -0.098635 0.923739 0.171098 0.100 Uiso 1 1 calc R U . . .
H74B H -0.123275 0.944455 0.075818 0.100 Uiso 1 1 calc R U . . .
H74C H 0.008519 0.978904 0.127460 0.100 Uiso 1 1 calc R U . . .
C75 C -0.0079(5) 0.8318(5) -0.0110(3) 0.0657(13) Uani 1 1 d . . . . .
H75A H 0.071590 0.879696 0.001202 0.098 Uiso 1 1 calc R U . . .
H75B H -0.059167 0.853340 -0.050170 0.098 Uiso 1 1 calc R U . . .
H75C H -0.005390 0.766611 -0.038686 0.098 Uiso 1 1 calc R U . . .
O7 O 0.4154(4) 0.7089(3) 0.7529(3) 0.0917(13) 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
Cl1 C76 1.748(8) . ?
Cl2 C76 1.740(8) . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
O1 C14 1.377(4) . ?
O1 C15 1.383(4) . ?
O2 C15 1.198(5) . ?
O3 C9 1.204(4) . ?
O4 H4 0.8200 . ?
O4 C4 1.431(4) . ?
O5 H5 0.8200 . ?
O5 C1 1.435(4) . ?
O6 C20 1.192(4) . ?
N1 C58 1.303(4) . ?
N1 C61 1.378(4) . ?
N2 C59 1.307(4) . ?
N2 C66 1.378(4) . ?
N3 C60 1.272(4) . ?
N3 C67 1.428(4) . ?
C1 C2 1.518(5) . ?
C1 C6 1.510(4) . ?
C1 C21 1.567(4) . ?
C2 C3 1.365(5) . ?
C2 C23 1.428(4) . ?
C3 C4 1.522(4) . ?
C3 C26 1.439(4) . ?
C4 C5 1.519(4) . ?
C4 C7 1.572(4) . ?
C5 C6 1.359(5) . ?
C5 C60 1.496(4) . ?
C6 C58 1.481(4) . ?
C7 C8 1.375(5) . ?
C7 C27 1.448(5) . ?
C8 C9 1.533(5) . ?
C8 C30 1.449(4) . ?
C9 C10 1.525(5) . ?
C10 C11 1.379(5) . ?
C10 C31 1.427(5) . ?
C11 C12 1.448(5) . ?
C11 C15 1.481(5) . ?
C12 C13 1.457(5) . ?
C12 C33 1.406(5) . ?
C13 C14 1.442(5) . ?
C13 C36 1.397(5) . ?
C14 C16 1.381(5) . ?
C16 C17 1.413(5) . ?
C16 C20 1.520(5) . ?
C17 C18 1.449(5) . ?
C17 C37 1.389(5) . ?
C18 C19 1.445(5) . ?
C18 C40 1.386(5) . ?
C19 C20 1.529(5) . ?
C19 C21 1.375(5) . ?
C21 C22 1.453(5) . ?
C22 C23 1.437(5) . ?
C22 C41 1.394(5) . ?
C23 C24 1.409(5) . ?
C24 C25 1.438(5) . ?
C24 C43 1.440(5) . ?
C25 C26 1.387(5) . ?
C25 C45 1.446(5) . ?
C26 C27 1.446(5) . ?
C27 C28 1.393(5) . ?
C28 C29 1.434(5) . ?
C28 C46 1.442(5) . ?
C29 C30 1.382(5) . ?
C29 C48 1.451(5) . ?
C30 C31 1.442(5) . ?
C31 C32 1.385(5) . ?
C32 C33 1.433(5) . ?
C32 C49 1.447(5) . ?
C33 C34 1.449(5) . ?
C34 C35 1.376(5) . ?
C34 C50 1.451(5) . ?
C35 C36 1.455(5) . ?
C35 C56 1.447(6) . ?
C36 C37 1.445(5) . ?
C37 C38 1.449(6) . ?
C38 C39 1.387(6) . ?
C38 C56 1.453(5) . ?
C39 C40 1.449(5) . ?
C39 C57 1.453(5) . ?
C40 C41 1.425(5) . ?
C41 C42 1.456(5) . ?
C42 C43 1.393(5) . ?
C42 C57 1.448(5) . ?
C43 C44 1.451(5) . ?
C44 C45 1.448(5) . ?
C44 C53 1.392(5) . ?
C45 C46 1.386(5) . ?
C46 C47 1.457(5) . ?
C47 C48 1.442(5) . ?
C47 C52 1.389(5) . ?
C48 C49 1.393(5) . ?
C49 C50 1.441(5) . ?
C50 C51 1.397(5) . ?
C51 C52 1.446(5) . ?
C51 C55 1.450(5) . ?
C52 C53 1.452(5) . ?
C53 C54 1.452(5) . ?
C54 C55 1.450(5) . ?
C54 C57 1.402(5) . ?
C55 C56 1.392(6) . ?
C58 C59 1.421(4) . ?
C59 C60 1.496(4) . ?
C61 C62 1.412(5) . ?
C61 C66 1.423(5) . ?
C62 H62 0.9300 . ?
C62 C63 1.375(5) . ?
C63 H63 0.9300 . ?
C63 C64 1.396(5) . ?
C64 H64 0.9300 . ?
C64 C65 1.368(5) . ?
C65 H65 0.9300 . ?
C65 C66 1.415(5) . ?
C67 C68 1.381(5) . ?
C67 C72 1.375(5) . ?
C68 H68 0.9300 . ?
C68 C69 1.392(5) . ?
C69 H69 0.9300 . ?
C69 C70 1.388(5) . ?
C70 C71 1.389(5) . ?
C70 C73 1.518(5) . ?
C71 H71 0.9300 . ?
C71 C72 1.387(5) . ?
C72 H72 0.9300 . ?
C73 H73 0.9800 . ?
C73 C74 1.536(6) . ?
C73 C75 1.520(7) . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?

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
Cl1 C76 H76A 109.0 . . ?
Cl1 C76 H76B 109.0 . . ?
Cl2 C76 Cl1 112.8(4) . . ?
Cl2 C76 H76A 109.0 . . ?
Cl2 C76 H76B 109.0 . . ?
H76A C76 H76B 107.8 . . ?
C14 O1 C15 119.8(3) . . ?
C4 O4 H4 109.5 . . ?
C1 O5 H5 109.5 . . ?
C58 N1 C61 114.4(3) . . ?
C59 N2 C66 114.0(3) . . ?
C60 N3 C67 118.2(3) . . ?
O5 C1 C2 107.7(3) . . ?
O5 C1 C6 108.6(2) . . ?
O5 C1 C21 108.0(2) . . ?
C2 C1 C21 99.6(2) . . ?
C6 C1 C2 108.7(3) . . ?
C6 C1 C21 123.1(3) . . ?
C3 C2 C1 125.1(3) . . ?
C3 C2 C23 119.7(3) . . ?
C23 C2 C1 109.5(3) . . ?
C2 C3 C4 126.0(3) . . ?
C2 C3 C26 119.0(3) . . ?
C26 C3 C4 109.7(3) . . ?
O4 C4 C3 107.7(3) . . ?
O4 C4 C5 110.1(2) . . ?
O4 C4 C7 107.4(2) . . ?
C3 C4 C7 99.3(2) . . ?
C5 C4 C3 108.5(3) . . ?
C5 C4 C7 122.6(3) . . ?
C6 C5 C4 125.2(3) . . ?
C6 C5 C60 109.9(3) . . ?
C60 C5 C4 121.7(3) . . ?
C5 C6 C1 126.5(3) . . ?
C5 C6 C58 108.9(3) . . ?
C58 C6 C1 121.6(3) . . ?
C8 C7 C4 134.2(3) . . ?
C8 C7 C27 118.1(3) . . ?
C27 C7 C4 105.9(3) . . ?
C7 C8 C9 129.3(3) . . ?
C7 C8 C30 118.9(3) . . ?
C30 C8 C9 106.2(3) . . ?
O3 C9 C8 127.5(3) . . ?
O3 C9 C10 127.9(3) . . ?
C10 C9 C8 104.0(3) . . ?
C11 C10 C9 125.4(3) . . ?
C11 C10 C31 118.9(3) . . ?
C31 C10 C9 107.8(3) . . ?
C10 C11 C12 120.1(3) . . ?
C10 C11 C15 121.3(3) . . ?
C12 C11 C15 117.1(3) . . ?
C11 C12 C13 116.2(3) . . ?
C33 C12 C11 118.4(3) . . ?
C33 C12 C13 118.6(3) . . ?
C14 C13 C12 115.0(3) . . ?
C36 C13 C12 118.5(3) . . ?
C36 C13 C14 118.3(3) . . ?
O1 C14 C13 119.9(3) . . ?
O1 C14 C16 118.8(3) . . ?
C16 C14 C13 119.9(3) . . ?
O1 C15 C11 115.2(3) . . ?
O2 C15 O1 118.4(3) . . ?
O2 C15 C11 126.4(3) . . ?
C14 C16 C17 119.6(3) . . ?
C14 C16 C20 123.9(3) . . ?
C17 C16 C20 107.9(3) . . ?
C16 C17 C18 110.0(3) . . ?
C37 C17 C16 122.0(3) . . ?
C37 C17 C18 120.0(3) . . ?
C19 C18 C17 109.1(3) . . ?
C40 C18 C17 119.4(3) . . ?
C40 C18 C19 122.8(3) . . ?
C18 C19 C20 106.3(3) . . ?
C21 C19 C18 119.3(3) . . ?
C21 C19 C20 129.3(3) . . ?
O6 C20 C16 128.2(3) . . ?
O6 C20 C19 127.3(3) . . ?
C16 C20 C19 104.2(3) . . ?
C19 C21 C1 134.3(3) . . ?
C19 C21 C22 117.8(3) . . ?
C22 C21 C1 105.7(3) . . ?
C23 C22 C21 109.4(3) . . ?
C41 C22 C21 122.6(3) . . ?
C41 C22 C23 119.4(3) . . ?
C2 C23 C22 107.8(3) . . ?
C24 C23 C2 121.8(3) . . ?
C24 C23 C22 120.1(3) . . ?
C23 C24 C25 118.0(3) . . ?
C23 C24 C43 120.1(3) . . ?
C25 C24 C43 108.4(3) . . ?
C24 C25 C45 107.8(3) . . ?
C26 C25 C24 119.0(3) . . ?
C26 C25 C45 120.2(3) . . ?
C3 C26 C27 107.1(3) . . ?
C25 C26 C3 122.0(3) . . ?
C25 C26 C27 120.6(3) . . ?
C26 C27 C7 109.7(3) . . ?
C28 C27 C7 122.9(3) . . ?
C28 C27 C26 118.4(3) . . ?
C27 C28 C29 118.7(3) . . ?
C27 C28 C46 121.2(3) . . ?
C29 C28 C46 108.6(3) . . ?
C28 C29 C48 108.2(3) . . ?
C30 C29 C28 118.2(3) . . ?
C30 C29 C48 121.4(3) . . ?
C29 C30 C8 123.1(3) . . ?
C29 C30 C31 118.5(3) . . ?
C31 C30 C8 109.5(3) . . ?
C10 C31 C30 109.8(3) . . ?
C32 C31 C10 121.6(3) . . ?
C32 C31 C30 120.9(3) . . ?
C31 C32 C33 118.7(3) . . ?
C31 C32 C49 120.4(3) . . ?
C33 C32 C49 108.5(3) . . ?
C12 C33 C32 120.0(3) . . ?
C12 C33 C34 122.0(3) . . ?
C32 C33 C34 107.6(3) . . ?
C33 C34 C50 108.3(3) . . ?
C35 C34 C33 119.3(3) . . ?
C35 C34 C50 120.3(3) . . ?
C34 C35 C36 119.3(3) . . ?
C34 C35 C56 120.3(4) . . ?
C56 C35 C36 108.9(3) . . ?
C13 C36 C35 122.2(3) . . ?
C13 C36 C37 121.0(3) . . ?
C37 C36 C35 106.9(3) . . ?
C17 C37 C36 117.3(3) . . ?
C17 C37 C38 120.4(4) . . ?
C36 C37 C38 109.0(3) . . ?
C37 C38 C56 107.7(3) . . ?
C39 C38 C37 119.7(3) . . ?
C39 C38 C56 119.9(3) . . ?
C38 C39 C40 119.8(3) . . ?
C38 C39 C57 120.4(3) . . ?
C40 C39 C57 107.0(3) . . ?
C18 C40 C39 120.7(3) . . ?
C18 C40 C41 118.5(3) . . ?
C41 C40 C39 109.1(3) . . ?
C22 C41 C40 118.9(3) . . ?
C22 C41 C42 120.7(3) . . ?
C40 C41 C42 108.1(3) . . ?
C43 C42 C41 119.5(3) . . ?
C43 C42 C57 120.3(3) . . ?
C57 C42 C41 107.4(3) . . ?
C24 C43 C44 108.1(3) . . ?
C42 C43 C24 120.0(3) . . ?
C42 C43 C44 119.7(3) . . ?
C45 C44 C43 107.3(3) . . ?
C53 C44 C43 120.1(3) . . ?
C53 C44 C45 120.4(3) . . ?
C25 C45 C44 108.4(3) . . ?
C46 C45 C25 119.6(3) . . ?
C46 C45 C44 119.6(3) . . ?
C28 C46 C47 107.3(3) . . ?
C45 C46 C28 119.8(3) . . ?
C45 C46 C47 120.3(3) . . ?
C48 C47 C46 108.2(3) . . ?
C52 C47 C46 120.1(3) . . ?
C52 C47 C48 120.1(3) . . ?
C47 C48 C29 107.6(3) . . ?
C49 C48 C29 119.6(3) . . ?
C49 C48 C47 120.2(3) . . ?
C48 C49 C32 119.1(3) . . ?
C48 C49 C50 119.7(3) . . ?
C50 C49 C32 108.2(3) . . ?
C49 C50 C34 107.4(3) . . ?
C51 C50 C34 119.7(3) . . ?
C51 C50 C49 120.4(3) . . ?
C50 C51 C52 119.5(3) . . ?
C50 C51 C55 119.8(3) . . ?
C52 C51 C55 108.1(3) . . ?
C47 C52 C51 120.1(3) . . ?
C47 C52 C53 119.6(3) . . ?
C51 C52 C53 108.2(3) . . ?
C44 C53 C52 120.0(3) . . ?
C44 C53 C54 120.4(3) . . ?
C54 C53 C52 107.7(3) . . ?
C55 C54 C53 108.2(3) . . ?
C57 C54 C53 119.3(3) . . ?
C57 C54 C55 119.8(3) . . ?
C54 C55 C51 107.8(3) . . ?
C56 C55 C51 119.9(3) . . ?
C56 C55 C54 120.1(3) . . ?
C35 C56 C38 107.5(3) . . ?
C55 C56 C35 119.9(3) . . ?
C55 C56 C38 120.1(3) . . ?
C42 C57 C39 108.3(3) . . ?
C54 C57 C39 119.6(3) . . ?
C54 C57 C42 120.1(3) . . ?
N1 C58 C6 126.9(3) . . ?
N1 C58 C59 124.1(3) . . ?
C59 C58 C6 108.6(3) . . ?
N2 C59 C58 123.6(3) . . ?
N2 C59 C60 128.8(3) . . ?
C58 C59 C60 107.3(3) . . ?
N3 C60 C5 122.5(3) . . ?
N3 C60 C59 131.0(3) . . ?
C59 C60 C5 105.2(3) . . ?
N1 C61 C62 119.3(3) . . ?
N1 C61 C66 121.3(3) . . ?
C62 C61 C66 119.4(3) . . ?
C61 C62 H62 120.3 . . ?
C63 C62 C61 119.4(3) . . ?
C63 C62 H62 120.3 . . ?
C62 C63 H63 119.3 . . ?
C62 C63 C64 121.3(3) . . ?
C64 C63 H63 119.3 . . ?
C63 C64 H64 119.7 . . ?
C65 C64 C63 120.6(3) . . ?
C65 C64 H64 119.7 . . ?
C64 C65 H65 120.0 . . ?
C64 C65 C66 120.0(3) . . ?
C66 C65 H65 120.0 . . ?
N2 C66 C61 122.4(3) . . ?
N2 C66 C65 118.4(3) . . ?
C65 C66 C61 119.2(3) . . ?
C68 C67 N3 122.0(3) . . ?
C72 C67 N3 118.5(3) . . ?
C72 C67 C68 119.5(3) . . ?
C67 C68 H68 120.2 . . ?
C67 C68 C69 119.7(3) . . ?
C69 C68 H68 120.2 . . ?
C68 C69 H69 119.2 . . ?
C70 C69 C68 121.6(3) . . ?
C70 C69 H69 119.2 . . ?
C69 C70 C71 117.4(3) . . ?
C69 C70 C73 120.9(3) . . ?
C71 C70 C73 121.5(3) . . ?
C70 C71 H71 119.4 . . ?
C72 C71 C70 121.2(3) . . ?
C72 C71 H71 119.4 . . ?
C67 C72 C71 120.3(3) . . ?
C67 C72 H72 119.8 . . ?
C71 C72 H72 119.8 . . ?
C70 C73 H73 108.1 . . ?
C70 C73 C74 109.1(3) . . ?
C70 C73 C75 113.9(4) . . ?
C74 C73 H73 108.1 . . ?
C75 C73 H73 108.1 . . ?
C75 C73 C74 109.4(4) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 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
O1 C14 C16 C17 -174.5(3) . . . . ?
O1 C14 C16 C20 -30.7(5) . . . . ?
O3 C9 C10 C11 -37.6(5) . . . . ?
O3 C9 C10 C31 174.1(3) . . . . ?
O4 C4 C5 C6 -120.9(3) . . . . ?
O4 C4 C5 C60 36.5(4) . . . . ?
O4 C4 C7 C8 -111.7(4) . . . . ?
O4 C4 C7 C27 84.6(3) . . . . ?
O5 C1 C2 C3 -120.5(3) . . . . ?
O5 C1 C2 C23 86.3(3) . . . . ?
O5 C1 C6 C5 119.3(3) . . . . ?
O5 C1 C6 C58 -38.9(4) . . . . ?
O5 C1 C21 C19 111.8(4) . . . . ?
O5 C1 C21 C22 -85.8(3) . . . . ?
N1 C58 C59 N2 -3.4(5) . . . . ?
N1 C58 C59 C60 170.5(3) . . . . ?
N1 C61 C62 C63 -179.1(3) . . . . ?
N1 C61 C66 N2 -2.2(5) . . . . ?
N1 C61 C66 C65 179.2(3) . . . . ?
N2 C59 C60 N3 10.7(6) . . . . ?
N2 C59 C60 C5 177.4(3) . . . . ?
N3 C67 C68 C69 176.6(3) . . . . ?
N3 C67 C72 C71 -175.5(3) . . . . ?
C1 C2 C3 C4 0.6(5) . . . . ?
C1 C2 C3 C26 -150.7(3) . . . . ?
C1 C2 C23 C22 16.4(3) . . . . ?
C1 C2 C23 C24 161.3(3) . . . . ?
C1 C6 C58 N1 -10.8(5) . . . . ?
C1 C6 C58 C59 162.6(3) . . . . ?
C1 C21 C22 C23 -18.8(3) . . . . ?
C1 C21 C22 C41 -166.3(3) . . . . ?
C2 C1 C6 C5 2.4(4) . . . . ?
C2 C1 C6 C58 -155.8(3) . . . . ?
C2 C1 C21 C19 -135.9(4) . . . . ?
C2 C1 C21 C22 26.5(3) . . . . ?
C2 C3 C4 O4 121.7(3) . . . . ?
C2 C3 C4 C5 2.5(4) . . . . ?
C2 C3 C4 C7 -126.5(3) . . . . ?
C2 C3 C26 C25 -6.4(5) . . . . ?
C2 C3 C26 C27 138.7(3) . . . . ?
C2 C23 C24 C25 -6.5(5) . . . . ?
C2 C23 C24 C43 -142.7(3) . . . . ?
C3 C2 C23 C22 -138.4(3) . . . . ?
C3 C2 C23 C24 6.5(5) . . . . ?
C3 C4 C5 C6 -3.2(4) . . . . ?
C3 C4 C5 C60 154.2(3) . . . . ?
C3 C4 C7 C8 136.3(4) . . . . ?
C3 C4 C7 C27 -27.4(3) . . . . ?
C3 C26 C27 C7 -2.2(4) . . . . ?
C3 C26 C27 C28 -150.4(3) . . . . ?
C4 C3 C26 C25 -162.0(3) . . . . ?
C4 C3 C26 C27 -16.9(4) . . . . ?
C4 C5 C6 C1 0.8(5) . . . . ?
C4 C5 C6 C58 161.2(3) . . . . ?
C4 C5 C60 N3 4.2(5) . . . . ?
C4 C5 C60 C59 -163.9(3) . . . . ?
C4 C7 C8 C9 -9.1(6) . . . . ?
C4 C7 C8 C30 -159.1(3) . . . . ?
C4 C7 C27 C26 19.5(3) . . . . ?
C4 C7 C27 C28 166.0(3) . . . . ?
C5 C4 C7 C8 17.2(5) . . . . ?
C5 C4 C7 C27 -146.5(3) . . . . ?
C5 C6 C58 N1 -172.4(3) . . . . ?
C5 C6 C58 C59 1.0(4) . . . . ?
C6 C1 C2 C3 -3.1(4) . . . . ?
C6 C1 C2 C23 -156.2(3) . . . . ?
C6 C1 C21 C19 -15.9(5) . . . . ?
C6 C1 C21 C22 146.5(3) . . . . ?
C6 C5 C60 N3 164.7(3) . . . . ?
C6 C5 C60 C59 -3.4(3) . . . . ?
C6 C58 C59 N2 -177.0(3) . . . . ?
C6 C58 C59 C60 -3.1(3) . . . . ?
C7 C4 C5 C6 111.4(4) . . . . ?
C7 C4 C5 C60 -91.3(4) . . . . ?
C7 C8 C9 O3 36.0(6) . . . . ?
C7 C8 C9 C10 -136.2(3) . . . . ?
C7 C8 C30 C29 -4.2(5) . . . . ?
C7 C8 C30 C31 142.3(3) . . . . ?
C7 C27 C28 C29 -0.6(5) . . . . ?
C7 C27 C28 C46 -139.9(3) . . . . ?
C8 C7 C27 C26 -147.3(3) . . . . ?
C8 C7 C27 C28 -0.8(5) . . . . ?
C8 C9 C10 C11 134.5(3) . . . . ?
C8 C9 C10 C31 -13.8(3) . . . . ?
C8 C30 C31 C10 5.2(4) . . . . ?
C8 C30 C31 C32 -144.4(3) . . . . ?
C9 C8 C30 C29 -160.4(3) . . . . ?
C9 C8 C30 C31 -13.9(3) . . . . ?
C9 C10 C11 C12 -135.9(3) . . . . ?
C9 C10 C11 C15 29.7(5) . . . . ?
C9 C10 C31 C30 5.9(4) . . . . ?
C9 C10 C31 C32 155.2(3) . . . . ?
C10 C11 C12 C13 134.2(3) . . . . ?
C10 C11 C12 C33 -16.5(5) . . . . ?
C10 C11 C15 O1 -130.1(3) . . . . ?
C10 C11 C15 O2 50.0(5) . . . . ?
C10 C31 C32 C33 -10.8(5) . . . . ?
C10 C31 C32 C49 -148.6(3) . . . . ?
C11 C10 C31 C30 -144.8(3) . . . . ?
C11 C10 C31 C32 4.6(5) . . . . ?
C11 C12 C13 C14 -1.2(4) . . . . ?
C11 C12 C13 C36 -149.3(3) . . . . ?
C11 C12 C33 C32 10.1(5) . . . . ?
C11 C12 C33 C34 150.9(3) . . . . ?
C12 C11 C15 O1 35.9(4) . . . . ?
C12 C11 C15 O2 -144.0(4) . . . . ?
C12 C13 C14 O1 32.9(5) . . . . ?
C12 C13 C14 C16 -133.7(3) . . . . ?
C12 C13 C36 C35 -2.6(5) . . . . ?
C12 C13 C36 C37 138.5(3) . . . . ?
C12 C33 C34 C35 -2.0(5) . . . . ?
C12 C33 C34 C50 -144.6(3) . . . . ?
C13 C12 C33 C32 -139.9(3) . . . . ?
C13 C12 C33 C34 0.9(5) . . . . ?
C13 C14 C16 C17 -7.7(5) . . . . ?
C13 C14 C16 C20 136.1(3) . . . . ?
C13 C36 C37 C17 -3.9(5) . . . . ?
C13 C36 C37 C38 -145.1(3) . . . . ?
C14 O1 C15 O2 174.9(3) . . . . ?
C14 O1 C15 C11 -4.9(4) . . . . ?
C14 C13 C36 C35 -149.6(3) . . . . ?
C14 C13 C36 C37 -8.5(5) . . . . ?
C14 C16 C17 C18 143.3(3) . . . . ?
C14 C16 C17 C37 -5.4(5) . . . . ?
C14 C16 C20 O6 39.8(5) . . . . ?
C14 C16 C20 C19 -134.0(3) . . . . ?
C15 O1 C14 C13 -30.0(5) . . . . ?
C15 O1 C14 C16 136.8(3) . . . . ?
C15 C11 C12 C13 -31.9(4) . . . . ?
C15 C11 C12 C33 177.3(3) . . . . ?
C16 C17 C18 C19 -4.9(4) . . . . ?
C16 C17 C18 C40 -153.3(3) . . . . ?
C16 C17 C37 C36 11.1(5) . . . . ?
C16 C17 C37 C38 147.7(3) . . . . ?
C17 C16 C20 O6 -172.9(3) . . . . ?
C17 C16 C20 C19 13.3(3) . . . . ?
C17 C18 C19 C20 13.2(3) . . . . ?
C17 C18 C19 C21 -143.8(3) . . . . ?
C17 C18 C40 C39 3.1(5) . . . . ?
C17 C18 C40 C41 142.1(3) . . . . ?
C17 C37 C38 C39 0.7(5) . . . . ?
C17 C37 C38 C56 -140.9(3) . . . . ?
C18 C17 C37 C36 -134.6(3) . . . . ?
C18 C17 C37 C38 2.0(5) . . . . ?
C18 C19 C20 O6 170.2(3) . . . . ?
C18 C19 C20 C16 -16.0(3) . . . . ?
C18 C19 C21 C1 158.8(3) . . . . ?
C18 C19 C21 C22 -2.1(4) . . . . ?
C18 C40 C41 C22 -0.8(5) . . . . ?
C18 C40 C41 C42 -143.3(3) . . . . ?
C19 C18 C40 C39 -140.8(3) . . . . ?
C19 C18 C40 C41 -1.8(5) . . . . ?
C19 C21 C22 C23 147.1(3) . . . . ?
C19 C21 C22 C41 -0.5(5) . . . . ?
C20 C16 C17 C18 -5.7(4) . . . . ?
C20 C16 C17 C37 -154.4(3) . . . . ?
C20 C19 C21 C1 7.7(6) . . . . ?
C20 C19 C21 C22 -153.1(3) . . . . ?
C21 C1 C2 C3 126.9(3) . . . . ?
C21 C1 C2 C23 -26.2(3) . . . . ?
C21 C1 C6 C5 -113.2(4) . . . . ?
C21 C1 C6 C58 88.6(4) . . . . ?
C21 C19 C20 O6 -35.9(5) . . . . ?
C21 C19 C20 C16 137.9(3) . . . . ?
C21 C22 C23 C2 2.1(4) . . . . ?
C21 C22 C23 C24 -143.5(3) . . . . ?
C21 C22 C41 C40 1.9(5) . . . . ?
C21 C22 C41 C42 139.7(3) . . . . ?
C22 C23 C24 C25 134.2(3) . . . . ?
C22 C23 C24 C43 -2.0(5) . . . . ?
C22 C41 C42 C43 1.1(5) . . . . ?
C22 C41 C42 C57 -140.8(3) . . . . ?
C23 C2 C3 C4 151.2(3) . . . . ?
C23 C2 C3 C26 -0.1(5) . . . . ?
C23 C22 C41 C40 -142.6(3) . . . . ?
C23 C22 C41 C42 -4.8(5) . . . . ?
C23 C24 C25 C26 0.1(5) . . . . ?
C23 C24 C25 C45 -141.3(3) . . . . ?
C23 C24 C43 C42 -1.8(5) . . . . ?
C23 C24 C43 C44 140.5(3) . . . . ?
C24 C25 C26 C3 6.3(5) . . . . ?
C24 C25 C26 C27 -134.2(3) . . . . ?
C24 C25 C45 C44 0.0(4) . . . . ?
C24 C25 C45 C46 141.9(3) . . . . ?
C24 C43 C44 C45 -0.6(4) . . . . ?
C24 C43 C44 C53 -143.1(3) . . . . ?
C25 C24 C43 C42 -141.7(3) . . . . ?
C25 C24 C43 C44 0.6(4) . . . . ?
C25 C26 C27 C7 143.4(3) . . . . ?
C25 C26 C27 C28 -4.8(5) . . . . ?
C25 C45 C46 C28 -1.9(5) . . . . ?
C25 C45 C46 C47 -138.8(3) . . . . ?
C26 C3 C4 O4 -84.8(3) . . . . ?
C26 C3 C4 C5 156.1(3) . . . . ?
C26 C3 C4 C7 27.0(3) . . . . ?
C26 C25 C45 C44 -140.9(3) . . . . ?
C26 C25 C45 C46 1.0(5) . . . . ?
C26 C27 C28 C29 143.2(3) . . . . ?
C26 C27 C28 C46 3.9(5) . . . . ?
C27 C7 C8 C9 153.0(3) . . . . ?
C27 C7 C8 C30 3.1(4) . . . . ?
C27 C28 C29 C30 -0.3(5) . . . . ?
C27 C28 C29 C48 -143.3(3) . . . . ?
C27 C28 C46 C45 -0.7(5) . . . . ?
C27 C28 C46 C47 141.2(3) . . . . ?
C28 C29 C30 C8 2.7(5) . . . . ?
C28 C29 C30 C31 -141.0(3) . . . . ?
C28 C29 C48 C47 0.7(4) . . . . ?
C28 C29 C48 C49 142.6(3) . . . . ?
C28 C46 C47 C48 2.1(4) . . . . ?
C28 C46 C47 C52 -141.1(3) . . . . ?
C29 C28 C46 C45 -143.5(3) . . . . ?
C29 C28 C46 C47 -1.6(4) . . . . ?
C29 C30 C31 C10 153.4(3) . . . . ?
C29 C30 C31 C32 3.8(5) . . . . ?
C29 C48 C49 C32 0.3(5) . . . . ?
C29 C48 C49 C50 -136.4(3) . . . . ?
C30 C8 C9 O3 -171.2(3) . . . . ?
C30 C8 C9 C10 16.7(3) . . . . ?
C30 C29 C48 C47 -140.9(3) . . . . ?
C30 C29 C48 C49 1.1(5) . . . . ?
C30 C31 C32 C33 135.3(3) . . . . ?
C30 C31 C32 C49 -2.6(5) . . . . ?
C31 C10 C11 C12 9.2(5) . . . . ?
C31 C10 C11 C15 174.8(3) . . . . ?
C31 C32 C33 C12 3.1(5) . . . . ?
C31 C32 C33 C34 -142.6(3) . . . . ?
C31 C32 C49 C48 0.5(5) . . . . ?
C31 C32 C49 C50 141.7(3) . . . . ?
C32 C33 C34 C35 143.0(3) . . . . ?
C32 C33 C34 C50 0.3(4) . . . . ?
C32 C49 C50 C34 0.2(4) . . . . ?
C32 C49 C50 C51 -141.7(3) . . . . ?
C33 C12 C13 C14 149.4(3) . . . . ?
C33 C12 C13 C36 1.3(5) . . . . ?
C33 C32 C49 C48 -141.1(3) . . . . ?
C33 C32 C49 C50 0.0(4) . . . . ?
C33 C34 C35 C36 0.8(5) . . . . ?
C33 C34 C35 C56 -138.6(3) . . . . ?
C33 C34 C50 C49 -0.3(4) . . . . ?
C33 C34 C50 C51 141.9(3) . . . . ?
C34 C35 C36 C13 1.5(5) . . . . ?
C34 C35 C36 C37 -144.3(3) . . . . ?
C34 C35 C56 C38 143.1(3) . . . . ?
C34 C35 C56 C55 1.1(5) . . . . ?
C34 C50 C51 C52 -136.9(3) . . . . ?
C34 C50 C51 C55 0.5(5) . . . . ?
C35 C34 C50 C49 -142.5(3) . . . . ?
C35 C34 C50 C51 -0.3(5) . . . . ?
C35 C36 C37 C17 142.3(3) . . . . ?
C35 C36 C37 C38 1.1(4) . . . . ?
C36 C13 C14 O1 -179.0(3) . . . . ?
C36 C13 C14 C16 14.4(5) . . . . ?
C36 C35 C56 C38 0.0(4) . . . . ?
C36 C35 C56 C55 -142.0(3) . . . . ?
C36 C37 C38 C39 140.4(3) . . . . ?
C36 C37 C38 C56 -1.2(4) . . . . ?
C37 C17 C18 C19 144.5(3) . . . . ?
C37 C17 C18 C40 -3.9(5) . . . . ?
C37 C38 C39 C40 -1.5(5) . . . . ?
C37 C38 C39 C57 -138.2(3) . . . . ?
C37 C38 C56 C35 0.7(4) . . . . ?
C37 C38 C56 C55 142.7(3) . . . . ?
C38 C39 C40 C18 -0.5(5) . . . . ?
C38 C39 C40 C41 -142.8(3) . . . . ?
C38 C39 C57 C42 143.1(3) . . . . ?
C38 C39 C57 C54 0.4(5) . . . . ?
C39 C38 C56 C35 -140.8(3) . . . . ?
C39 C38 C56 C55 1.1(5) . . . . ?
C39 C40 C41 C22 142.6(3) . . . . ?
C39 C40 C41 C42 0.0(4) . . . . ?
C40 C18 C19 C20 160.4(3) . . . . ?
C40 C18 C19 C21 3.3(5) . . . . ?
C40 C39 C57 C42 1.6(4) . . . . ?
C40 C39 C57 C54 -141.1(3) . . . . ?
C40 C41 C42 C43 142.8(3) . . . . ?
C40 C41 C42 C57 1.0(4) . . . . ?
C41 C22 C23 C2 150.8(3) . . . . ?
C41 C22 C23 C24 5.3(5) . . . . ?
C41 C42 C43 C24 2.3(5) . . . . ?
C41 C42 C43 C44 -135.7(3) . . . . ?
C41 C42 C57 C39 -1.6(4) . . . . ?
C41 C42 C57 C54 140.9(3) . . . . ?
C42 C43 C44 C45 141.8(3) . . . . ?
C42 C43 C44 C53 -0.7(5) . . . . ?
C43 C24 C25 C26 141.0(3) . . . . ?
C43 C24 C25 C45 -0.4(4) . . . . ?
C43 C42 C57 C39 -143.1(3) . . . . ?
C43 C42 C57 C54 -0.5(5) . . . . ?
C43 C44 C45 C25 0.4(4) . . . . ?
C43 C44 C45 C46 -141.5(3) . . . . ?
C43 C44 C53 C52 137.8(3) . . . . ?
C43 C44 C53 C54 -0.4(5) . . . . ?
C44 C45 C46 C28 135.8(3) . . . . ?
C44 C45 C46 C47 -1.1(5) . . . . ?
C44 C53 C54 C55 142.8(3) . . . . ?
C44 C53 C54 C57 1.0(5) . . . . ?
C45 C25 C26 C3 142.8(3) . . . . ?
C45 C25 C26 C27 2.3(5) . . . . ?
C45 C44 C53 C52 0.2(5) . . . . ?
C45 C44 C53 C54 -138.0(3) . . . . ?
C45 C46 C47 C48 143.7(3) . . . . ?
C45 C46 C47 C52 0.5(5) . . . . ?
C46 C28 C29 C30 143.6(3) . . . . ?
C46 C28 C29 C48 0.6(4) . . . . ?
C46 C47 C48 C29 -1.7(4) . . . . ?
C46 C47 C48 C49 -143.4(3) . . . . ?
C46 C47 C52 C51 138.6(3) . . . . ?
C46 C47 C52 C53 0.5(5) . . . . ?
C47 C48 C49 C32 137.4(3) . . . . ?
C47 C48 C49 C50 0.7(5) . . . . ?
C47 C52 C53 C44 -0.9(5) . . . . ?
C47 C52 C53 C54 142.1(3) . . . . ?
C48 C29 C30 C8 140.7(3) . . . . ?
C48 C29 C30 C31 -3.0(5) . . . . ?
C48 C47 C52 C51 -0.2(5) . . . . ?
C48 C47 C52 C53 -138.4(3) . . . . ?
C48 C49 C50 C34 141.1(3) . . . . ?
C48 C49 C50 C51 -0.8(5) . . . . ?
C49 C32 C33 C12 145.5(3) . . . . ?
C49 C32 C33 C34 -0.2(4) . . . . ?
C49 C50 C51 C52 0.4(5) . . . . ?
C49 C50 C51 C55 137.8(3) . . . . ?
C50 C34 C35 C36 138.9(3) . . . . ?
C50 C34 C35 C56 -0.5(5) . . . . ?
C50 C51 C52 C47 0.2(5) . . . . ?
C50 C51 C52 C53 142.5(3) . . . . ?
C50 C51 C55 C54 -142.3(3) . . . . ?
C50 C51 C55 C56 0.2(5) . . . . ?
C51 C52 C53 C44 -143.4(3) . . . . ?
C51 C52 C53 C54 -0.5(4) . . . . ?
C51 C55 C56 C35 -0.9(5) . . . . ?
C51 C55 C56 C38 -138.2(3) . . . . ?
C52 C47 C48 C29 141.4(3) . . . . ?
C52 C47 C48 C49 -0.2(5) . . . . ?
C52 C51 C55 C54 -0.6(4) . . . . ?
C52 C51 C55 C56 141.8(3) . . . . ?
C52 C53 C54 C55 0.1(4) . . . . ?
C52 C53 C54 C57 -141.7(3) . . . . ?
C53 C44 C45 C25 142.7(3) . . . . ?
C53 C44 C45 C46 0.8(5) . . . . ?
C53 C54 C55 C51 0.3(4) . . . . ?
C53 C54 C55 C56 -142.1(3) . . . . ?
C53 C54 C57 C39 137.8(3) . . . . ?
C53 C54 C57 C42 -0.6(5) . . . . ?
C54 C55 C56 C35 137.0(3) . . . . ?
C54 C55 C56 C38 -0.3(5) . . . . ?
C55 C51 C52 C47 -141.7(3) . . . . ?
C55 C51 C52 C53 0.7(4) . . . . ?
C55 C54 C57 C39 0.4(5) . . . . ?
C55 C54 C57 C42 -137.9(3) . . . . ?
C56 C35 C36 C13 145.1(3) . . . . ?
C56 C35 C36 C37 -0.7(4) . . . . ?
C56 C38 C39 C40 135.5(3) . . . . ?
C56 C38 C39 C57 -1.2(5) . . . . ?
C57 C39 C40 C18 141.3(3) . . . . ?
C57 C39 C40 C41 -1.0(4) . . . . ?
C57 C42 C43 C24 139.2(3) . . . . ?
C57 C42 C43 C44 1.2(5) . . . . ?
C57 C54 C55 C51 141.9(3) . . . . ?
C57 C54 C55 C56 -0.5(5) . . . . ?
C58 N1 C61 C62 178.5(3) . . . . ?
C58 N1 C61 C66 -1.6(5) . . . . ?
C58 C59 C60 N3 -162.8(3) . . . . ?
C58 C59 C60 C5 3.9(3) . . . . ?
C59 N2 C66 C61 3.2(5) . . . . ?
C59 N2 C66 C65 -178.2(3) . . . . ?
C60 N3 C67 C68 -80.0(4) . . . . ?
C60 N3 C67 C72 101.4(4) . . . . ?
C60 C5 C6 C1 -158.9(3) . . . . ?
C60 C5 C6 C58 1.6(4) . . . . ?
C61 N1 C58 C6 176.7(3) . . . . ?
C61 N1 C58 C59 4.3(5) . . . . ?
C61 C62 C63 C64 -0.5(5) . . . . ?
C62 C61 C66 N2 177.6(3) . . . . ?
C62 C61 C66 C65 -0.9(5) . . . . ?
C62 C63 C64 C65 -0.1(6) . . . . ?
C63 C64 C65 C66 0.2(6) . . . . ?
C64 C65 C66 N2 -178.3(3) . . . . ?
C64 C65 C66 C61 0.3(5) . . . . ?
C66 N2 C59 C58 -0.6(5) . . . . ?
C66 N2 C59 C60 -173.2(3) . . . . ?
C66 C61 C62 C63 1.0(5) . . . . ?
C67 N3 C60 C5 -169.6(3) . . . . ?
C67 N3 C60 C59 -4.9(5) . . . . ?
C67 C68 C69 C70 -0.3(6) . . . . ?
C68 C67 C72 C71 5.8(5) . . . . ?
C68 C69 C70 C71 4.1(6) . . . . ?
C68 C69 C70 C73 -171.4(4) . . . . ?
C69 C70 C71 C72 -3.0(6) . . . . ?
C69 C70 C73 C74 87.7(5) . . . . ?
C69 C70 C73 C75 -149.7(4) . . . . ?
C70 C71 C72 C67 -1.9(6) . . . . ?
C71 C70 C73 C74 -87.6(5) . . . . ?
C71 C70 C73 C75 34.9(5) . . . . ?
C72 C67 C68 C69 -4.7(5) . . . . ?
C73 C70 C71 C72 172.5(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.603
_oxdiff_exptl_absorpt_empirical_full_min 0.676
