# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# 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_tx5096b_tw_sq
_database_code_depnum_ccdc_archive 'CCDC 2107122'
loop_
_audit_author_name
_audit_author_address
p-OBN-AICZ
;The Cambrifge Crystallographic Data Centre
China
;
_audit_update_record             
;
2021-09-02 deposited with the CCDC.	2022-01-04 downloaded from the CCDC.
;
_audit_creation_date             2021-03-03
_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         '2(C58 H41 N3 O4)'
_chemical_formula_sum            'C116 H82 N6 O8'
_chemical_formula_weight         1687.87
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHON
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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   12.3309(2)
_cell_length_b                   20.9732(4)
_cell_length_c                   18.7365(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.942(2)
_cell_angle_gamma                90
_cell_volume                     4842.82(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    34300
_cell_measurement_temperature    169.99(10)
_cell_measurement_theta_max      74.0800
_cell_measurement_theta_min      2.3550
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.576
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50831
_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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            19174
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.756
_diffrn_reflns_theta_min         2.359
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -87.00 -62.00   0.50    0.17    --  -47.20 141.00  98.00   50
  2  ω   -103.00 -77.00   0.50    0.17    --  -47.20-129.00-147.00   52
  3  ω    -96.00 -27.00   0.50    0.17    --  -47.20 129.00 -74.00  138
  4  ω   -120.00 -68.00   0.50    0.17    --  -47.20-141.00  39.00  104
  5  ω     61.00  91.00   0.50    0.17    --   47.20-141.00  39.00   60
  6  ω     89.00 120.00   0.50    0.17    --   47.20 141.00  98.00   62
  7  ω     54.00  80.00   0.50    0.17    --   47.20-129.00-147.00   52
  8  ω   -112.00 -63.00   0.50    0.80    --  -99.00 129.00 -74.00   98
  9  ω   -168.00-106.00   0.50    0.80    --  -99.00-141.00  39.00  124
 10  ω    -97.00 -70.00   0.50    0.80    --  -99.00-141.00  39.00   54
 11  ω    -99.00 -74.00   0.50    0.80    --  -99.00 141.00  98.00   50
 12  ω     32.00 112.00   0.50    0.80    --  103.25-129.00-147.00  160
 13  ω     86.00 124.00   0.50    0.80    --  103.25 129.00 -74.00   76
 14  ω     82.00 116.00   0.50    0.80    --  103.25-141.00  39.00   68
 15  ω     31.00  76.00   0.50    0.80    --  103.25-141.00  39.00   90
 16  ω    -22.00  27.00   0.50    0.17    --  -47.20  19.00 120.00   98
 17  ω   -120.00 -76.00   0.50    0.17    --  -47.20-125.00 -90.00   88
 18  ω    -21.00  28.00   0.50    0.17    --  -47.20  19.00 -60.00   98
 19  ω   -116.00 -25.00   0.50    0.17    --  -47.20 -77.00-150.00  182
 20  ω    -25.00  29.00   0.50    0.17    --   47.20 -19.00-150.00  108
 21  ω     35.00 120.00   0.50    0.17    --   47.20  57.00 150.00  170
 22  ω   -168.00 -80.00   0.50    0.80    --  -99.00 -70.00  42.59  176
 23  ω   -168.00-138.00   0.50    0.80    --  -99.00 -67.00 114.91   60
 24  ω   -135.00-102.00   0.50    0.80    --  -99.00 -67.00 114.91   66
 25  ω   -125.00 -73.00   0.50    0.80    --  -99.00 143.00 161.86  104
 26  ω   -126.00 -78.00   0.50    0.80    --  -99.00 144.00  -0.22   96
 27  ω    -68.00 -39.00   0.50    0.80    --  -99.00  61.00  60.00   58
 28  ω   -166.00 -86.00   0.50    0.80    --  -99.00 -55.00  -4.69  160
 29  ω   -122.00 -67.00   0.50    0.80    --  -99.00 143.00  47.45  110
 30  ω   -161.00 -80.00   0.50    0.80    --  -99.00 -67.00 123.10  162
 31  ω    -84.00 -38.00   0.50    0.80    --  -99.00 125.00-150.00   92
 32  ω   -122.00 -96.00   0.50    0.80    --  -99.00-129.00-147.00   52
 33  ω    -54.00 -29.00   0.50    0.80    --  -99.00 143.00  47.45   50
 34  ω    -57.00 -32.00   0.50    0.80    --  -99.00 144.00  -0.22   50
 35  ω    -52.00 -27.00   0.50    0.80    --  -99.00  61.00 -30.00   50
 36  ω     46.00 105.00   0.50    0.80    --  103.25 -94.00 -60.00  118
 37  ω     31.00  61.00   0.50    0.80    --  103.25 -61.00  60.00   60
 38  ω     69.00  95.00   0.50    0.80    --  103.25 -94.00-120.00   52
 39  ω     91.00 166.00   0.50    0.80    --  103.25  45.00-150.00  150
 40  ω     92.00 137.00   0.50    0.80    --  103.25  15.00 -60.00   90
 41  ω     51.00 100.00   0.50    0.80    --  103.25 -94.00  30.00   98
 42  ω     50.00 110.00   0.50    0.80    --  103.25-125.00 -90.00  120
 43  ω     31.00 108.00   0.50    0.80    --  103.25 -77.00-150.00  154
 44  ω     39.00  75.00   0.50    0.80    --  103.25 -61.00  30.00   72
 45  ω     31.00 102.00   0.50    0.80    --  103.25 -77.00   0.00  142
 46  ω     85.00 168.00   0.50    0.80    --  103.25 125.00-120.00  166
 47  ω    119.00 144.00   0.50    0.80    --  103.25 141.00  98.00   50
;
_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      -0.0443118000
_diffrn_orient_matrix_UB_12      -0.0265089000
_diffrn_orient_matrix_UB_13      -0.0719429000
_diffrn_orient_matrix_UB_21      0.0219385000
_diffrn_orient_matrix_UB_22      -0.0684621000
_diffrn_orient_matrix_UB_23      0.0266140000
_diffrn_orient_matrix_UB_31      -0.1148152000
_diffrn_orient_matrix_UB_32      -0.0027835000
_diffrn_orient_matrix_UB_33      0.0296981000
_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         0.899
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.926
_reflns_number_gt                16824
_reflns_number_total             19174
_reflns_odcompleteness_completeness 99.97
_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         0.669
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.088
_refine_ls_abs_structure_details 
;
 Flack x determined using 6679 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.21(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.232
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1300
_refine_ls_number_reflns         19174
_refine_ls_number_restraints     558
_refine_ls_R_factor_all          0.1087
_refine_ls_R_factor_gt           0.1020
_refine_ls_restrained_S_all      2.249
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2862
_refine_ls_wR_factor_ref         0.2907
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.645(6)
 0.355(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Restrained distances
 C37-C2AB = C8BA-C42 = C8BA-C42A = C42A-C2AB = C42-C2AA
 1.39 with sigma of 0.01
 C62A-C61A = C63A-C62A = C61A-C60A
 1.54 with sigma of 0.01
 C20-C15 = C17-C16 = C16-C15 = C18-C17 = C19-C18 = C20-C19
 1.39 with sigma of 0.01
 C39-C38 = C40-C39 = C38-C2AA
 1.54 with sigma of 0.01
4. Rigid bond restraints
 C29, C30
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C15, C20
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C40, C39
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C3, C6AA, C6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
C60 \\sim C61 \\sim C62 \\sim C63 \\sim C64 \\sim C65 \\sim C67 \\sim C68 \\sim
C68A \\sim C64A \\sim C67A \\sim C63A \\sim C62A \\sim C61A \\sim C60A \\sim
C65A: within 1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04
within 1.7A
C36 \\sim C37 \\sim C2AB \\sim C2AA \\sim C38 \\sim C39 \\sim C40 \\sim C41
\\sim C42 \\sim C38A \\sim C39A \\sim C40A \\sim C41A \\sim C42A: within 1.7A
with sigma of 0.02 and sigma for terminal atoms of 0.04 within 1.7A
Uanis(C36) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C2AA) \\sim Ueq, Uanis(C38)
\\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C41) \\sim Ueq,
Uanis(C42) \\sim Ueq, Uanis(C38A) \\sim Ueq, Uanis(C39A) \\sim Ueq, Uanis(C40A)
\\sim Ueq, Uanis(C41A) \\sim Ueq, Uanis(C2AB) \\sim Ueq, Uanis(C42A) \\sim Ueq,
Uanis(C6AA) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C60) \\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C63)
\\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(C67) \\sim Ueq,
Uanis(C68) \\sim Ueq, Uanis(C68A) \\sim Ueq, Uanis(C64A) \\sim Ueq, Uanis(C67A)
\\sim Ueq, Uanis(C63A) \\sim Ueq, Uanis(C62A) \\sim Ueq, Uanis(C61A) \\sim Ueq,
Uanis(C60A) \\sim Ueq, Uanis(C65A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
6. Others
 Sof(C68A)=Sof(H68A)=Sof(C64A)=Sof(H64A)=Sof(C67A)=Sof(C63A)=Sof(H63C)=
 Sof(H63D)=Sof(C62A)=Sof(H62C)=Sof(H62D)=Sof(C61A)=Sof(H61C)=Sof(H61D)=
 Sof(C60A)=Sof(H60C)=Sof(H60D)=Sof(C65A)=1-FVAR(1)
 Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(C61)=Sof(H61A)=Sof(H61B)=Sof(C62)=Sof(H62A)=
 Sof(H62B)=Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(C64)=Sof(H64)=Sof(C65)=Sof(C67)=
 Sof(C68)=Sof(H68)=FVAR(1)
 Sof(H37A)=Sof(C38A)=Sof(H38C)=Sof(H38D)=Sof(C39A)=Sof(H39C)=Sof(H39D)=
 Sof(C40A)=Sof(H40C)=Sof(H40D)=Sof(C41A)=Sof(H41C)=Sof(H41D)=Sof(C42A)=
 Sof(C2AB)=1-FVAR(2)
 Sof(C2AA)=Sof(H37)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(C39)=Sof(H39A)=Sof(H39B)=
 Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(C42)=FVAR(2)
7.a Secondary CH2 refined with riding coordinates:
 C50(H50A,H50B), C57(H57A,H57B), C58(H58A,H58B), C59(H59A,H59B), C60(H60A,
 H60B), C61(H61A,H61B), C62(H62A,H62B), C63(H63A,H63B), C29(H29A,H29B),
 C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B), C38(H38A,H38B), C39(H39A,H39B),
  C40(H40A,H40B), C41(H41A,H41B), C63A(H63C,H63D), C62A(H62C,H62D), C61A(H61C,
 H61D), C60A(H60C,H60D), C38A(H38C,H38D), C39A(H39C,H39D), C40A(H40C,H40D),
 C41A(H41C,H41D)
7.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C64(H64), C68(H68), C71(H71), C73(H73), C74(H74), C75(H75), C76(H76),
 C81(H81), C82(H82), C83(H83), C84(H84), C93(H93), C94(H94), C95(H95), C96(H96),
  C97(H97), C100(H100), C101(H101), C102(H102), C103(H103), C105(H105),
 C106(H106), C107(H107), C108(H108), C3(H3), C5(H5), C6(H6), C6AA(H6AA), C8(H8),
  C9(H9), C10(H10), C11(H11), C15(H15), C16(H16), C18(H18), C19(H19), C20(H20),
 C26(H26), C27(H27), C36(H36), C37(H37), C37(H37A), C43(H43), C44(H44),
 C45(H45), C46(H46), C48(H48), C49(H49), C55(H55), C56(H56), C68A(H68A),
 C64A(H64A)
;
_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 0.7192(4) 0.2999(2) 0.4909(3) 0.0556(12) Uani 1 1 d . . . . .
O2 O 0.8820(4) 0.4402(3) 0.3416(3) 0.0686(15) Uani 1 1 d . . . . .
O3 O 0.3577(3) 0.4032(2) 0.3702(2) 0.0450(9) Uani 1 1 d . . . . .
O4 O 0.4550(4) 0.4952(2) 0.2793(2) 0.0543(12) Uani 1 1 d . . . . .
N4 N 0.6740(5) 0.5023(3) 0.2697(3) 0.0502(13) Uani 1 1 d . . . . .
N5 N 0.8279(4) 0.3651(3) 0.4241(3) 0.0529(13) Uani 1 1 d . . . . .
N6 N 0.4836(4) 0.3269(2) 0.4579(3) 0.0422(11) Uani 1 1 d . . . . .
C2 C 0.3657(7) 0.6267(3) 0.3916(5) 0.072(2) Uani 1 1 d . . . . .
H2 H 0.395542 0.662292 0.414420 0.086 Uiso 1 1 calc R U . . .
C3AA C 0.4743(5) 0.3352(3) 0.5309(3) 0.0433(13) Uani 1 1 d . . . . .
C4AA C 0.4333(5) 0.2791(4) 0.5595(4) 0.0515(15) Uani 1 1 d . . . . .
C5AA C 0.4202(6) 0.2337(3) 0.5021(4) 0.0527(15) Uani 1 1 d . . . . .
C50 C 0.1887(11) 0.6542(5) 0.4462(6) 0.103(4) Uani 1 1 d . . . . .
H50A H 0.219062 0.651071 0.494507 0.123 Uiso 1 1 calc R U . . .
H50B H 0.195933 0.698333 0.431470 0.123 Uiso 1 1 calc R U . . .
C51 C 0.2577(6) 0.6141(4) 0.3986(4) 0.0583(17) Uani 1 1 d . . . . .
C57 C 0.0747(11) 0.6400(7) 0.4484(7) 0.102(4) Uani 1 1 d . . . . .
H57A H 0.036807 0.661058 0.408793 0.122 Uiso 1 1 calc R U . . .
H57B H 0.046430 0.656589 0.492342 0.122 Uiso 1 1 calc R U . . .
C58 C 0.0952(8) 0.5435(5) 0.3739(6) 0.080(3) Uani 1 1 d . . . . .
H58A H 0.086043 0.497642 0.370463 0.096 Uiso 1 1 calc R U . . .
H58B H 0.052664 0.562787 0.335169 0.096 Uiso 1 1 calc R U . . .
C59 C 0.0522(9) 0.5660(6) 0.4440(7) 0.095(3) Uani 1 1 d . . . . .
H59A H 0.088943 0.544104 0.483568 0.114 Uiso 1 1 calc R U . . .
H59B H -0.024955 0.557510 0.445901 0.114 Uiso 1 1 calc R U . . .
C60 C 0.1067(17) 0.5149(9) 0.2050(11) 0.082(4) Uani 0.634(12) 1 d . U P A 1
H60A H 0.076374 0.538950 0.243718 0.098 Uiso 0.634(12) 1 calc R U P A 1
H60B H 0.163857 0.540660 0.185421 0.098 Uiso 0.634(12) 1 calc R U P A 1
C61 C 0.0254(16) 0.5073(10) 0.1518(11) 0.100(5) Uani 0.634(12) 1 d . U P A 1
H61A H 0.058760 0.508227 0.105676 0.120 Uiso 0.634(12) 1 calc R U P A 1
H61B H -0.023622 0.543333 0.153768 0.120 Uiso 0.634(12) 1 calc R U P A 1
C62 C -0.0421(13) 0.4450(8) 0.1570(9) 0.083(4) Uani 0.634(12) 1 d . U P A 1
H62A H -0.079763 0.444146 0.201623 0.099 Uiso 0.634(12) 1 calc R U P A 1
H62B H -0.095685 0.442951 0.117977 0.099 Uiso 0.634(12) 1 calc R U P A 1
C63 C 0.0348(17) 0.3883(9) 0.1534(11) 0.093(5) Uani 0.634(12) 1 d . U P A 1
H63A H 0.064914 0.386181 0.106279 0.112 Uiso 0.634(12) 1 calc R U P A 1
H63B H -0.005062 0.349153 0.161162 0.112 Uiso 0.634(12) 1 calc R U P A 1
C64 C 0.1795(12) 0.3408(7) 0.2340(11) 0.071(4) Uani 0.634(12) 1 d . U P A 1
H64 H 0.159886 0.301934 0.213456 0.085 Uiso 0.634(12) 1 calc R U P A 1
C65 C 0.1583(13) 0.4551(8) 0.2364(8) 0.059(3) Uani 0.634(12) 1 d . U P A 1
C66 C 0.2908(6) 0.4046(3) 0.3087(4) 0.0579(17) Uani 1 1 d . . . . .
C67 C 0.1285(15) 0.3943(8) 0.2107(10) 0.075(4) Uani 0.634(12) 1 d . U P A 1
C68 C 0.2601(16) 0.3419(9) 0.2874(11) 0.059(4) Uani 0.634(12) 1 d . U P A 1
H68 H 0.290981 0.305225 0.307306 0.071 Uiso 0.634(12) 1 calc R U P A 1
C69 C 0.2811(6) 0.5210(3) 0.3230(3) 0.0488(15) Uani 1 1 d . . . . .
C70 C 0.3892(6) 0.5349(3) 0.3200(3) 0.0491(14) Uani 1 1 d . . . . .
C71 C 0.4335(7) 0.5876(4) 0.3509(4) 0.0609(18) Uani 1 1 d . . . . .
H71 H 0.506206 0.597789 0.345483 0.073 Uiso 1 1 calc R U . . .
C72 C 0.2123(6) 0.5593(3) 0.3651(4) 0.0537(15) Uani 1 1 d . . . . .
C73 C 0.8159(9) 0.6478(5) 0.2341(6) 0.083(3) Uani 1 1 d . . . . .
H73 H 0.832437 0.671212 0.193719 0.099 Uiso 1 1 calc R U . . .
C74 C 0.8434(11) 0.6697(5) 0.2990(7) 0.100(4) Uani 1 1 d . . . . .
H74 H 0.880015 0.708424 0.302693 0.120 Uiso 1 1 calc R U . . .
C75 C 0.8200(7) 0.6375(4) 0.3614(6) 0.073(2) Uani 1 1 d . . . . .
H75 H 0.843089 0.653806 0.405495 0.087 Uiso 1 1 calc R U . . .
C76 C 0.7615(6) 0.5804(4) 0.3578(4) 0.0605(18) Uani 1 1 d . . . . .
H76 H 0.741734 0.559004 0.398873 0.073 Uiso 1 1 calc R U . . .
C77 C 0.7337(7) 0.5565(3) 0.2890(4) 0.0585(18) Uani 1 1 d . . . . .
C78 C 0.7623(7) 0.5897(4) 0.2270(5) 0.066(2) Uani 1 1 d . . . . .
C79 C 0.7160(9) 0.5539(4) 0.1677(4) 0.071(2) Uani 1 1 d . . . . .
C80 C 0.6611(7) 0.5006(4) 0.1946(4) 0.0575(17) Uani 1 1 d . . . . .
C81 C 0.6072(8) 0.4568(5) 0.1516(4) 0.071(2) Uani 1 1 d . . . . .
H81 H 0.570708 0.422416 0.170981 0.085 Uiso 1 1 calc R U . . .
C82 C 0.6095(10) 0.4659(5) 0.0778(5) 0.083(3) Uani 1 1 d . . . . .
H82 H 0.573863 0.437481 0.046996 0.100 Uiso 1 1 calc R U . . .
C83 C 0.6653(11) 0.5178(6) 0.0502(5) 0.093(3) Uani 1 1 d . . . . .
H83 H 0.667391 0.523062 0.001005 0.111 Uiso 1 1 calc R U . . .
C84 C 0.7174(11) 0.5614(6) 0.0943(5) 0.094(3) Uani 1 1 d . . . . .
H84 H 0.753550 0.595843 0.074853 0.113 Uiso 1 1 calc R U . . .
C85 C 0.5153(5) 0.4540(3) 0.3202(3) 0.0391(12) Uani 1 1 d . . . . .
C86 C 0.4659(5) 0.4078(3) 0.3649(3) 0.0386(12) Uani 1 1 d . . . . .
C87 C 0.6260(6) 0.4579(3) 0.3174(3) 0.0441(13) Uani 1 1 d . . . . .
C88 C 0.5323(5) 0.3704(3) 0.4106(3) 0.0396(12) Uani 1 1 d . . . . .
C89 C 0.6936(5) 0.4200(3) 0.3626(3) 0.0426(13) Uani 1 1 d . . . . .
C90 C 0.8103(5) 0.4131(3) 0.3710(4) 0.0507(15) Uani 1 1 d . . . . .
C91 C 0.7282(5) 0.3406(3) 0.4477(3) 0.0458(13) Uani 1 1 d . . . . .
C92 C 0.6419(5) 0.3773(3) 0.4088(3) 0.0378(11) Uani 1 1 d . . . . .
C93 C 1.0142(7) 0.3324(4) 0.4033(6) 0.080(3) Uani 1 1 d . . . . .
H93 H 1.006507 0.342810 0.355187 0.096 Uiso 1 1 calc R U . . .
C94 C 0.9475(7) 0.3256(4) 0.5204(5) 0.0627(18) Uani 1 1 d . . . . .
H94 H 0.892603 0.332266 0.552462 0.075 Uiso 1 1 calc R U . . .
C95 C 1.0446(8) 0.2999(5) 0.5437(7) 0.087(3) Uani 1 1 d . . . . .
H95 H 1.053272 0.288460 0.591482 0.104 Uiso 1 1 calc R U . . .
C96 C 1.1290(9) 0.2903(6) 0.4999(9) 0.100(4) Uani 1 1 d . . . . .
H96 H 1.195111 0.273547 0.516263 0.120 Uiso 1 1 calc R U . . .
C97 C 1.1098(8) 0.3069(6) 0.4311(10) 0.107(4) Uani 1 1 d . . . . .
H97 H 1.165685 0.300609 0.399680 0.128 Uiso 1 1 calc R U . . .
C98 C 0.9311(5) 0.3418(3) 0.4487(4) 0.0524(15) Uani 1 1 d . . . . .
C99 C 0.2415(6) 0.4610(4) 0.2879(4) 0.0599(18) Uani 1 1 d . . . . .
C100 C 0.3848(7) 0.1712(4) 0.4983(5) 0.070(2) Uani 1 1 d . . . . .
H100 H 0.360122 0.150346 0.538459 0.083 Uiso 1 1 calc R U . . .
C101 C 0.3872(9) 0.1401(4) 0.4319(6) 0.085(3) Uani 1 1 d . . . . .
H101 H 0.367133 0.097460 0.428512 0.102 Uiso 1 1 calc R U . . .
C102 C 0.4182(10) 0.1714(4) 0.3726(6) 0.081(3) Uani 1 1 d . . . . .
H102 H 0.415540 0.149727 0.329268 0.097 Uiso 1 1 calc R U . . .
C103 C 0.4539(9) 0.2345(3) 0.3736(4) 0.070(2) Uani 1 1 d . . . . .
H103 H 0.477292 0.255015 0.332850 0.085 Uiso 1 1 calc R U . . .
C104 C 0.4521(5) 0.2649(3) 0.4403(4) 0.0492(14) Uani 1 1 d . . . . .
C105 C 0.4999(6) 0.3888(4) 0.5715(4) 0.0570(16) Uani 1 1 d . . . . .
H105 H 0.529302 0.425389 0.551818 0.068 Uiso 1 1 calc R U . . .
C106 C 0.4783(9) 0.3840(5) 0.6444(4) 0.073(2) Uani 1 1 d . . . . .
H106 H 0.492951 0.418856 0.673819 0.088 Uiso 1 1 calc R U . . .
C107 C 0.4371(9) 0.3307(5) 0.6734(4) 0.078(3) Uani 1 1 d . . . . .
H107 H 0.425301 0.329797 0.722176 0.093 Uiso 1 1 calc R U . . .
C108 C 0.4121(6) 0.2780(4) 0.6332(4) 0.0603(18) Uani 1 1 d . . . . .
H108 H 0.381843 0.242110 0.653828 0.072 Uiso 1 1 calc R U . . .
O5 O 0.4792(4) 0.0274(2) 0.2285(2) 0.0501(11) Uani 1 1 d . . . . .
O6 O 0.3800(3) 0.1127(2) 0.1269(2) 0.0446(9) Uani 1 1 d . . . . .
O7 O 0.7401(5) 0.2139(3) 0.0151(3) 0.0736(16) Uani 1 1 d . . . . .
O8 O 0.9042(4) 0.0824(3) 0.1827(4) 0.0794(18) Uani 1 1 d . . . . .
N1 N 0.5044(4) 0.1850(3) 0.0390(3) 0.0499(13) Uani 1 1 d . . . . .
N2 N 0.8499(4) 0.1514(3) 0.0900(4) 0.0574(15) Uani 1 1 d . . . . .
N3 N 0.7018(5) 0.0158(3) 0.2401(3) 0.0547(14) Uani 1 1 d . . . . .
C0AA C 0.4151(7) -0.0158(3) 0.1873(3) 0.0496(16) Uani 1 1 d . . . . .
C1 C 0.5540(5) 0.1455(3) 0.0934(3) 0.0393(12) Uani 1 1 d . . . . .
C1AA C 0.7995(7) -0.0693(4) 0.2788(4) 0.0611(18) Uani 1 1 d . . . . .
C2AA C 0.2896(12) -0.0954(8) 0.1003(9) 0.068(4) Uani 0.62(2) 1 d D U P B 1
C3 C 0.3712(11) 0.3304(7) -0.0168(12) 0.126(5) Uani 1 1 d . U . . .
H3 H 0.346073 0.348537 -0.059485 0.152 Uiso 1 1 calc R U . . .
C4 C 0.4583(6) 0.2444(3) 0.0508(5) 0.061(2) Uani 1 1 d . . . . .
C4BA C 0.7642(6) -0.0354(4) 0.2184(4) 0.0559(16) Uani 1 1 d . . . . .
C5 C 0.4461(8) 0.2783(4) 0.1132(7) 0.082(3) Uani 1 1 d . . . . .
H5 H 0.469890 0.262469 0.157374 0.098 Uiso 1 1 calc R U . . .
C6 C 0.3955(15) 0.3382(6) 0.1057(13) 0.139(5) Uani 1 1 d . U . . .
H6 H 0.387041 0.363175 0.146166 0.167 Uiso 1 1 calc R U . . .
C6AA C 0.3591(15) 0.3605(8) 0.0423(13) 0.138(5) Uani 1 1 d . U . . .
H6AA H 0.323429 0.399562 0.040939 0.166 Uiso 1 1 calc R U . . .
C7 C 0.4548(8) 0.2230(6) -0.0702(6) 0.085(4) Uani 1 1 d . . . . .
C7AA C 0.4233(6) 0.2689(5) -0.0175(7) 0.086(4) Uani 1 1 d . . . . .
C8 C 0.4411(15) 0.2213(11) -0.1430(9) 0.161(10) Uani 1 1 d . . . . .
H8 H 0.404160 0.253573 -0.167555 0.193 Uiso 1 1 calc R U . . .
C8BA C 0.3082(6) -0.0043(3) 0.1782(3) 0.0517(16) Uani 1 1 d D . . . .
C9 C 0.484(2) 0.1702(11) -0.1786(7) 0.157(9) Uani 1 1 d . . . . .
H9 H 0.478011 0.168745 -0.228189 0.189 Uiso 1 1 calc R U . . .
C10 C 0.5354(18) 0.1210(9) -0.1419(5) 0.143(7) Uani 1 1 d . . . . .
H10 H 0.561768 0.086719 -0.167625 0.172 Uiso 1 1 calc R U . . .
C11 C 0.5493(11) 0.1209(6) -0.0681(5) 0.091(3) Uani 1 1 d . . . . .
H11 H 0.585680 0.088254 -0.043720 0.109 Uiso 1 1 calc R U . . .
C12 C 0.5053(7) 0.1727(4) -0.0328(4) 0.0603(19) Uani 1 1 d . . . . .
C13 C 0.6635(5) 0.1404(3) 0.1000(3) 0.0422(12) Uani 1 1 d . . . . .
C14 C 0.7507(5) 0.1739(3) 0.0617(4) 0.0510(15) Uani 1 1 d . . . . .
C15 C 1.0916(9) 0.2386(6) 0.0429(8) 0.138(7) Uani 1 1 d D U . . .
H15 H 1.116894 0.280412 0.043709 0.165 Uiso 1 1 calc R U . . .
C16 C 0.9868(8) 0.2278(5) 0.0613(7) 0.101(4) Uani 1 1 d D . . . .
H16 H 0.940266 0.261604 0.069963 0.122 Uiso 1 1 calc R U . . .
C17 C 0.9522(5) 0.1667(3) 0.0666(5) 0.0590(18) Uani 1 1 d D . . . .
C18 C 1.0309(7) 0.1177(5) 0.0635(6) 0.085(3) Uani 1 1 d D . . . .
H18 H 1.011643 0.075866 0.073667 0.102 Uiso 1 1 calc R U . . .
C19 C 1.1353(9) 0.1314(5) 0.0456(8) 0.111(4) Uani 1 1 d D . . . .
H19 H 1.188935 0.100228 0.047793 0.133 Uiso 1 1 calc R U . . .
C20 C 1.1586(10) 0.1934(6) 0.0241(8) 0.113(4) Uani 1 1 d D U . . .
H20 H 1.219122 0.202360 -0.002392 0.136 Uiso 1 1 calc R U . . .
C21 C 0.7152(5) 0.0999(3) 0.1494(3) 0.0466(14) Uani 1 1 d . . . . .
C22 C 0.8316(5) 0.1067(4) 0.1460(4) 0.0544(16) Uani 1 1 d . . . . .
C23 C 0.6519(5) 0.0626(3) 0.1940(3) 0.0450(13) Uani 1 1 d . . . . .
C24 C 0.5399(5) 0.0670(3) 0.1880(3) 0.0381(12) Uani 1 1 d . . . . .
C25 C 0.4874(4) 0.1097(3) 0.1386(3) 0.0361(11) Uani 1 1 d . . . . .
C26 C 0.2737(6) 0.1725(4) 0.2061(6) 0.073(2) Uani 1 1 d . . . . .
H26 H 0.301027 0.209905 0.187020 0.088 Uiso 1 1 calc R U . . .
C27 C 0.1975(9) 0.1735(5) 0.2569(8) 0.110(5) Uani 1 1 d . . . . .
H27 H 0.171949 0.212757 0.272056 0.132 Uiso 1 1 calc R U . . .
C28 C 0.1561(10) 0.1187(6) 0.2874(7) 0.104(4) Uani 1 1 d . . . . .
C29 C 0.0767(12) 0.1238(10) 0.3477(10) 0.167(9) Uani 1 1 d . U . . .
H29A H 0.117009 0.132169 0.392070 0.200 Uiso 1 1 calc R U . . .
H29B H 0.028710 0.159731 0.338402 0.200 Uiso 1 1 calc R U . . .
C30 C 0.0115(14) 0.0663(11) 0.3559(8) 0.141(7) Uani 1 1 d . U . . .
H30A H -0.037698 0.061064 0.314881 0.169 Uiso 1 1 calc R U . . .
H30B H -0.031193 0.069736 0.398289 0.169 Uiso 1 1 calc R U . . .
C31 C 0.0853(17) 0.0104(10) 0.3624(9) 0.151(7) Uani 1 1 d . . . . .
H31A H 0.042918 -0.027333 0.372430 0.181 Uiso 1 1 calc R U . . .
H31B H 0.136136 0.017049 0.402333 0.181 Uiso 1 1 calc R U . . .
C32 C 0.1484(12) -0.0010(7) 0.2950(7) 0.124(6) Uani 1 1 d . . . . .
H32A H 0.208502 -0.029435 0.306358 0.148 Uiso 1 1 calc R U . . .
H32B H 0.101254 -0.021996 0.259860 0.148 Uiso 1 1 calc R U . . .
C33 C 0.2664(5) 0.0566(3) 0.2087(3) 0.0492(15) Uani 1 1 d . . . . .
C34 C 0.1912(8) 0.0583(5) 0.2634(5) 0.078(3) Uani 1 1 d . . . . .
C35 C 0.3083(5) 0.1135(3) 0.1841(4) 0.0493(14) Uani 1 1 d . . . . .
C36 C 0.4647(8) -0.0693(4) 0.1607(4) 0.066(2) Uani 1 1 d . U . . .
H36 H 0.538105 -0.077565 0.169303 0.079 Uiso 1 1 calc R U . . .
C37 C 0.3980(10) -0.1107(4) 0.1198(5) 0.080(3) Uani 1 1 d D U . . .
H37 H 0.426188 -0.149506 0.105157 0.096 Uiso 0.62(2) 1 calc R U P B 1
H37A H 0.429801 -0.140246 0.090003 0.096 Uiso 0.38(2) 1 calc R U P B 2
C38 C 0.2194(14) -0.1313(10) 0.0426(10) 0.080(4) Uani 0.62(2) 1 d D U P B 1
H38A H 0.244613 -0.119389 -0.004035 0.096 Uiso 0.62(2) 1 calc R U P B 1
H38B H 0.231889 -0.176699 0.048401 0.096 Uiso 0.62(2) 1 calc R U P B 1
C39 C 0.0967(15) -0.1191(9) 0.0437(12) 0.084(5) Uani 0.62(2) 1 d D U P B 1
H39A H 0.067510 -0.137774 0.086293 0.101 Uiso 0.62(2) 1 calc R U P B 1
H39B H 0.061185 -0.139015 0.002396 0.101 Uiso 0.62(2) 1 calc R U P B 1
C40 C 0.0746(15) -0.0471(9) 0.0425(10) 0.076(4) Uani 0.62(2) 1 d D U P B 1
H40A H 0.108357 -0.027087 0.002218 0.092 Uiso 0.62(2) 1 calc R U P B 1
H40B H -0.002704 -0.038581 0.039656 0.092 Uiso 0.62(2) 1 calc R U P B 1
C41 C 0.123(2) -0.0236(13) 0.1101(12) 0.085(5) Uani 0.62(2) 1 d . U P B 1
H41A H 0.077038 -0.037815 0.148053 0.102 Uiso 0.62(2) 1 calc R U P B 1
H41B H 0.119028 0.022591 0.109076 0.102 Uiso 0.62(2) 1 calc R U P B 1
C42 C 0.2411(13) -0.0422(7) 0.1313(9) 0.060(4) Uani 0.62(2) 1 d D U P B 1
C43 C 0.7861(7) -0.0558(4) 0.1489(5) 0.068(2) Uani 1 1 d . . . . .
H43 H 0.761389 -0.032678 0.109207 0.081 Uiso 1 1 calc R U . . .
C44 C 0.8446(7) -0.1104(5) 0.1411(6) 0.074(2) Uani 1 1 d . . . . .
H44 H 0.858893 -0.125259 0.095609 0.089 Uiso 1 1 calc R U . . .
C45 C 0.8831(9) -0.1442(5) 0.2010(7) 0.092(3) Uani 1 1 d . . . . .
H45 H 0.923078 -0.181269 0.194879 0.111 Uiso 1 1 calc R U . . .
C46 C 0.8631(9) -0.1237(5) 0.2677(6) 0.084(3) Uani 1 1 d . . . . .
H46 H 0.891916 -0.145946 0.306868 0.101 Uiso 1 1 calc R U . . .
C47 C 0.6968(6) 0.0140(3) 0.3148(3) 0.0522(15) Uani 1 1 d . . . . .
C48 C 0.6395(8) 0.0531(4) 0.3602(4) 0.064(2) Uani 1 1 d . . . . .
H48 H 0.597216 0.086606 0.342439 0.077 Uiso 1 1 calc R U . . .
C49 C 0.6477(10) 0.0403(5) 0.4328(4) 0.078(3) Uani 1 1 d . . . . .
H49 H 0.610936 0.065496 0.464896 0.094 Uiso 1 1 calc R U . . .
C52 C 0.7598(7) -0.0360(4) 0.3405(4) 0.066(2) Uani 1 1 d . . . . .
C55 C 0.7665(8) -0.0483(5) 0.4147(5) 0.078(3) Uani 1 1 d . . . . .
H55 H 0.808289 -0.081938 0.432846 0.094 Uiso 1 1 calc R U . . .
C56 C 0.7123(9) -0.0112(5) 0.4576(5) 0.081(3) Uani 1 1 d . . . . .
H56 H 0.716802 -0.019279 0.506389 0.097 Uiso 1 1 calc R U . . .
C68A C 0.272(2) 0.3533(13) 0.2644(13) 0.042(5) Uani 0.366(12) 1 d . U P A 2
H68A H 0.305224 0.314575 0.275501 0.051 Uiso 0.366(12) 1 calc R U P A 2
C64A C 0.201(2) 0.3575(11) 0.2002(13) 0.057(5) Uani 0.366(12) 1 d . U P A 2
H64A H 0.182839 0.320645 0.174835 0.068 Uiso 0.366(12) 1 calc R U P A 2
C67A C 0.163(2) 0.4132(11) 0.1781(13) 0.056(4) Uani 0.366(12) 1 d . U P A 2
C63A C 0.096(3) 0.4154(12) 0.1109(16) 0.083(6) Uani 0.366(12) 1 d D U P A 2
H63C H 0.047265 0.379036 0.109197 0.100 Uiso 0.366(12) 1 calc R U P A 2
H63D H 0.142871 0.412407 0.070533 0.100 Uiso 0.366(12) 1 calc R U P A 2
C62A C 0.029(2) 0.4777(11) 0.105(2) 0.110(7) Uani 0.366(12) 1 d D U P A 2
H62C H -0.013847 0.478456 0.060587 0.131 Uiso 0.366(12) 1 calc R U P A 2
H62D H -0.020403 0.480661 0.144344 0.131 Uiso 0.366(12) 1 calc R U P A 2
C61A C 0.109(3) 0.5335(15) 0.1078(14) 0.100(7) Uani 0.366(12) 1 d D U P A 2
H61C H 0.171114 0.525827 0.078207 0.120 Uiso 0.366(12) 1 calc R U P A 2
H61D H 0.075107 0.573528 0.094042 0.120 Uiso 0.366(12) 1 calc R U P A 2
C60A C 0.141(3) 0.5318(16) 0.1876(13) 0.069(6) Uani 0.366(12) 1 d D U P A 2
H60C H 0.192173 0.566146 0.197681 0.083 Uiso 0.366(12) 1 calc R U P A 2
H60D H 0.076852 0.540235 0.214451 0.083 Uiso 0.366(12) 1 calc R U P A 2
C65A C 0.190(2) 0.4719(14) 0.2135(15) 0.062(6) Uani 0.366(12) 1 d . U P A 2
C38A C 0.247(3) -0.1557(15) 0.0713(18) 0.081(6) Uani 0.38(2) 1 d . U P B 2
H38C H 0.246315 -0.197470 0.093550 0.098 Uiso 0.38(2) 1 calc R U P B 2
H38D H 0.295098 -0.157698 0.031244 0.098 Uiso 0.38(2) 1 calc R U P B 2
C39A C 0.137(3) -0.1384(17) 0.046(2) 0.089(6) Uani 0.38(2) 1 d . U P B 2
H39C H 0.133891 -0.142150 -0.005880 0.107 Uiso 0.38(2) 1 calc R U P B 2
H39D H 0.086996 -0.169423 0.064297 0.107 Uiso 0.38(2) 1 calc R U P B 2
C40A C 0.100(3) -0.077(2) 0.0640(19) 0.086(6) Uani 0.38(2) 1 d . U P B 2
H40C H 0.021585 -0.079198 0.061935 0.103 Uiso 0.38(2) 1 calc R U P B 2
H40D H 0.119974 -0.049169 0.024952 0.103 Uiso 0.38(2) 1 calc R U P B 2
C41A C 0.130(3) -0.0399(14) 0.1324(17) 0.065(6) Uani 0.38(2) 1 d . U P B 2
H41C H 0.119069 0.005454 0.125096 0.078 Uiso 0.38(2) 1 calc R U P B 2
H41D H 0.085200 -0.053723 0.171084 0.078 Uiso 0.38(2) 1 calc R U P B 2
C42A C 0.244(2) -0.0533(11) 0.1495(18) 0.064(7) Uani 0.38(2) 1 d D U P B 2
C2AB C 0.2883(14) -0.1087(12) 0.1228(15) 0.062(5) Uani 0.38(2) 1 d D U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C91 1.185(8) . ?
O2 C90 1.200(8) . ?
O3 C66 1.395(9) . ?
O3 C86 1.345(7) . ?
O4 C70 1.405(8) . ?
O4 C85 1.361(7) . ?
N4 C77 1.395(10) . ?
N4 C80 1.410(9) . ?
N4 C87 1.432(7) . ?
N5 C90 1.427(9) . ?
N5 C91 1.416(9) . ?
N5 C98 1.424(9) . ?
N6 C3AA 1.387(8) . ?
N6 C88 1.419(7) . ?
N6 C104 1.393(9) . ?
C2 H2 0.9300 . ?
C2 C51 1.368(13) . ?
C2 C71 1.412(13) . ?
C3AA C4AA 1.396(9) . ?
C3AA C105 1.388(10) . ?
C4AA C5AA 1.441(11) . ?
C4AA C108 1.413(10) . ?
C5AA C100 1.384(11) . ?
C5AA C104 1.398(9) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 C51 1.509(12) . ?
C50 C57 1.439(18) . ?
C51 C72 1.415(9) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 C59 1.579(19) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 C59 1.509(16) . ?
C58 C72 1.496(12) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C60 C61 1.40(2) . ?
C60 C65 1.51(2) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 C62 1.55(3) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 C63 1.52(2) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 C67 1.55(2) . ?
C64 H64 0.9300 . ?
C64 C67 1.35(2) . ?
C64 C68 1.39(3) . ?
C65 C67 1.41(2) . ?
C65 C99 1.390(15) . ?
C66 C68 1.42(2) . ?
C66 C99 1.381(11) . ?
C66 C68A 1.38(3) . ?
C68 H68 0.9300 . ?
C69 C70 1.368(10) . ?
C69 C72 1.425(10) . ?
C69 C99 1.493(10) . ?
C70 C71 1.356(11) . ?
C71 H71 0.9300 . ?
C73 H73 0.9300 . ?
C73 C74 1.334(17) . ?
C73 C78 1.389(14) . ?
C74 H74 0.9300 . ?
C74 C75 1.390(14) . ?
C75 H75 0.9300 . ?
C75 C76 1.398(13) . ?
C76 H76 0.9300 . ?
C76 C77 1.415(12) . ?
C77 C78 1.409(10) . ?
C78 C79 1.444(14) . ?
C79 C80 1.409(12) . ?
C79 C84 1.384(12) . ?
C80 C81 1.378(13) . ?
C81 H81 0.9300 . ?
C81 C82 1.398(11) . ?
C82 H82 0.9300 . ?
C82 C83 1.396(16) . ?
C83 H83 0.9300 . ?
C83 C84 1.376(18) . ?
C84 H84 0.9300 . ?
C85 C86 1.430(8) . ?
C85 C87 1.370(9) . ?
C86 C88 1.404(8) . ?
C87 C89 1.413(9) . ?
C88 C92 1.361(8) . ?
C89 C90 1.450(8) . ?
C89 C92 1.412(8) . ?
C91 C92 1.484(8) . ?
C93 H93 0.9300 . ?
C93 C97 1.380(15) . ?
C93 C98 1.368(12) . ?
C94 H94 0.9300 . ?
C94 C95 1.372(12) . ?
C94 C98 1.395(12) . ?
C95 H95 0.9300 . ?
C95 C96 1.361(19) . ?
C96 H96 0.9300 . ?
C96 C97 1.35(2) . ?
C97 H97 0.9300 . ?
C99 C65A 1.53(3) . ?
C100 H100 0.9300 . ?
C100 C101 1.406(15) . ?
C101 H101 0.9300 . ?
C101 C102 1.355(15) . ?
C102 H102 0.9300 . ?
C102 C103 1.395(12) . ?
C103 H103 0.9300 . ?
C103 C104 1.404(11) . ?
C105 H105 0.9300 . ?
C105 C106 1.404(11) . ?
C106 H106 0.9300 . ?
C106 C107 1.350(14) . ?
C107 H107 0.9300 . ?
C107 C108 1.368(14) . ?
C108 H108 0.9300 . ?
O5 C0AA 1.414(8) . ?
O5 C24 1.365(7) . ?
O6 C25 1.337(7) . ?
O6 C35 1.413(7) . ?
O7 C14 1.215(9) . ?
O8 C22 1.221(9) . ?
N1 C1 1.435(7) . ?
N1 C4 1.390(10) . ?
N1 C12 1.370(9) . ?
N2 C14 1.398(9) . ?
N2 C17 1.388(8) . ?
N2 C22 1.432(10) . ?
N3 C4BA 1.390(10) . ?
N3 C23 1.433(8) . ?
N3 C47 1.404(9) . ?
C0AA C8BA 1.345(11) . ?
C0AA C36 1.381(10) . ?
C1 C13 1.356(8) . ?
C1 C25 1.416(8) . ?
C1AA C4BA 1.394(10) . ?
C1AA C46 1.403(14) . ?
C1AA C52 1.451(13) . ?
C2AA C37 1.41(2) . ?
C2AA C38 1.556(13) . ?
C2AA C42 1.401(12) . ?
C3 H3 0.9300 . ?
C3 C6AA 1.29(3) . ?
C3 C7AA 1.440(19) . ?
C4 C5 1.379(15) . ?
C4 C7AA 1.433(13) . ?
C4BA C43 1.406(12) . ?
C5 H5 0.9300 . ?
C5 C6 1.409(18) . ?
C6 H6 0.9300 . ?
C6 C6AA 1.34(3) . ?
C6AA H6AA 0.9300 . ?
C7 C7AA 1.441(17) . ?
C7 C8 1.369(19) . ?
C7 C12 1.401(13) . ?
C8 H8 0.9300 . ?
C8 C9 1.38(3) . ?
C8BA C33 1.497(9) . ?
C8BA C42 1.429(11) . ?
C8BA C42A 1.393(14) . ?
C9 H9 0.9300 . ?
C9 C10 1.38(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.388(14) . ?
C11 H11 0.9300 . ?
C11 C12 1.390(15) . ?
C13 C14 1.488(8) . ?
C13 C21 1.394(8) . ?
C15 H15 0.9300 . ?
C15 C16 1.368(10) . ?
C15 C20 1.314(12) . ?
C16 H16 0.9300 . ?
C16 C17 1.356(10) . ?
C17 C18 1.415(10) . ?
C18 H18 0.9300 . ?
C18 C19 1.371(11) . ?
C19 H19 0.9300 . ?
C19 C20 1.394(12) . ?
C20 H20 0.9300 . ?
C21 C22 1.445(8) . ?
C21 C23 1.401(9) . ?
C23 C24 1.385(9) . ?
C24 C25 1.427(8) . ?
C26 H26 0.9300 . ?
C26 C27 1.361(13) . ?
C26 C35 1.377(10) . ?
C27 H27 0.9300 . ?
C27 C28 1.387(17) . ?
C28 C29 1.523(13) . ?
C28 C34 1.417(14) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.46(2) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.49(3) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.523(17) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C34 1.482(15) . ?
C33 C34 1.405(10) . ?
C33 C35 1.385(9) . ?
C36 H36 0.9300 . ?
C36 C37 1.405(14) . ?
C37 H37 0.9300 . ?
C37 H37A 0.9300 . ?
C37 C2AB 1.355(14) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C39 1.535(13) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.535(13) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.46(3) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.55(3) . ?
C43 H43 0.9300 . ?
C43 C44 1.363(13) . ?
C44 H44 0.9300 . ?
C44 C45 1.396(15) . ?
C45 H45 0.9300 . ?
C45 C46 1.353(17) . ?
C46 H46 0.9300 . ?
C47 C48 1.390(12) . ?
C47 C52 1.382(11) . ?
C48 H48 0.9300 . ?
C48 C49 1.387(11) . ?
C49 H49 0.9300 . ?
C49 C56 1.411(16) . ?
C52 C55 1.414(11) . ?
C55 H55 0.9300 . ?
C55 C56 1.317(15) . ?
C56 H56 0.9300 . ?
C68A H68A 0.9300 . ?
C68A C64A 1.46(3) . ?
C64A H64A 0.9300 . ?
C64A C67A 1.32(3) . ?
C67A C63A 1.48(3) . ?
C67A C65A 1.43(3) . ?
C63A H63C 0.9700 . ?
C63A H63D 0.9700 . ?
C63A C62A 1.550(14) . ?
C62A H62C 0.9700 . ?
C62A H62D 0.9700 . ?
C62A C61A 1.537(14) . ?
C61A H61C 0.9700 . ?
C61A H61D 0.9700 . ?
C61A C60A 1.533(14) . ?
C60A H60C 0.9700 . ?
C60A H60D 0.9700 . ?
C60A C65A 1.47(4) . ?
C38A H38C 0.9700 . ?
C38A H38D 0.9700 . ?
C38A C39A 1.47(5) . ?
C38A C2AB 1.46(3) . ?
C39A H39C 0.9700 . ?
C39A H39D 0.9700 . ?
C39A C40A 1.42(5) . ?
C40A H40C 0.9700 . ?
C40A H40D 0.9700 . ?
C40A C41A 1.53(4) . ?
C41A H41C 0.9700 . ?
C41A H41D 0.9700 . ?
C41A C42A 1.46(4) . ?
C42A C2AB 1.385(14) . ?

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
C86 O3 C66 119.8(5) . . ?
C85 O4 C70 112.7(4) . . ?
C77 N4 C80 108.6(6) . . ?
C77 N4 C87 126.4(6) . . ?
C80 N4 C87 124.8(6) . . ?
C91 N5 C90 111.1(5) . . ?
C91 N5 C98 123.4(6) . . ?
C98 N5 C90 125.4(6) . . ?
C3AA N6 C88 125.8(5) . . ?
C3AA N6 C104 108.6(5) . . ?
C104 N6 C88 124.9(5) . . ?
C51 C2 H2 118.8 . . ?
C51 C2 C71 122.4(7) . . ?
C71 C2 H2 118.8 . . ?
N6 C3AA C4AA 108.4(6) . . ?
N6 C3AA C105 128.2(6) . . ?
C105 C3AA C4AA 123.4(6) . . ?
C3AA C4AA C5AA 107.6(5) . . ?
C3AA C4AA C108 118.1(7) . . ?
C108 C4AA C5AA 134.3(7) . . ?
C100 C5AA C4AA 133.7(7) . . ?
C100 C5AA C104 119.9(8) . . ?
C104 C5AA C4AA 106.4(6) . . ?
H50A C50 H50B 107.1 . . ?
C51 C50 H50A 107.8 . . ?
C51 C50 H50B 107.8 . . ?
C57 C50 H50A 107.8 . . ?
C57 C50 H50B 107.8 . . ?
C57 C50 C51 118.1(9) . . ?
C2 C51 C50 121.3(8) . . ?
C2 C51 C72 119.0(7) . . ?
C72 C51 C50 119.5(8) . . ?
C50 C57 H57A 109.2 . . ?
C50 C57 H57B 109.2 . . ?
C50 C57 C59 111.9(10) . . ?
H57A C57 H57B 107.9 . . ?
C59 C57 H57A 109.2 . . ?
C59 C57 H57B 109.2 . . ?
H58A C58 H58B 107.7 . . ?
C59 C58 H58A 108.9 . . ?
C59 C58 H58B 108.9 . . ?
C72 C58 H58A 108.9 . . ?
C72 C58 H58B 108.9 . . ?
C72 C58 C59 113.3(8) . . ?
C57 C59 H59A 110.4 . . ?
C57 C59 H59B 110.4 . . ?
C58 C59 C57 106.6(10) . . ?
C58 C59 H59A 110.4 . . ?
C58 C59 H59B 110.4 . . ?
H59A C59 H59B 108.6 . . ?
H60A C60 H60B 107.2 . . ?
C61 C60 H60A 107.9 . . ?
C61 C60 H60B 107.9 . . ?
C61 C60 C65 117.7(16) . . ?
C65 C60 H60A 107.9 . . ?
C65 C60 H60B 107.9 . . ?
C60 C61 H61A 108.5 . . ?
C60 C61 H61B 108.5 . . ?
C60 C61 C62 115.1(17) . . ?
H61A C61 H61B 107.5 . . ?
C62 C61 H61A 108.5 . . ?
C62 C61 H61B 108.5 . . ?
C61 C62 H62A 110.0 . . ?
C61 C62 H62B 110.0 . . ?
H62A C62 H62B 108.4 . . ?
C63 C62 C61 108.5(16) . . ?
C63 C62 H62A 110.0 . . ?
C63 C62 H62B 110.0 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 C67 110.8(13) . . ?
H63A C63 H63B 108.1 . . ?
C67 C63 H63A 109.5 . . ?
C67 C63 H63B 109.5 . . ?
C67 C64 H64 118.8 . . ?
C67 C64 C68 122.3(14) . . ?
C68 C64 H64 118.8 . . ?
C67 C65 C60 121.0(13) . . ?
C99 C65 C60 119.1(12) . . ?
C99 C65 C67 119.7(13) . . ?
O3 C66 C68 110.9(10) . . ?
C99 C66 O3 119.6(6) . . ?
C99 C66 C68 127.1(10) . . ?
C68A C66 O3 124.5(13) . . ?
C68A C66 C99 115.9(13) . . ?
C64 C67 C63 118.9(14) . . ?
C64 C67 C65 121.9(14) . . ?
C65 C67 C63 119.2(14) . . ?
C64 C68 C66 113.3(15) . . ?
C64 C68 H68 123.4 . . ?
C66 C68 H68 123.4 . . ?
C70 C69 C72 120.1(6) . . ?
C70 C69 C99 117.7(6) . . ?
C72 C69 C99 121.8(7) . . ?
C69 C70 O4 118.6(6) . . ?
C71 C70 O4 118.9(7) . . ?
C71 C70 C69 122.4(7) . . ?
C2 C71 H71 121.1 . . ?
C70 C71 C2 117.8(8) . . ?
C70 C71 H71 121.1 . . ?
C51 C72 C58 120.0(7) . . ?
C51 C72 C69 118.0(7) . . ?
C69 C72 C58 122.0(6) . . ?
C74 C73 H73 120.2 . . ?
C74 C73 C78 119.6(8) . . ?
C78 C73 H73 120.2 . . ?
C73 C74 H74 118.5 . . ?
C73 C74 C75 123.1(10) . . ?
C75 C74 H74 118.5 . . ?
C74 C75 H75 120.1 . . ?
C74 C75 C76 119.9(10) . . ?
C76 C75 H75 120.1 . . ?
C75 C76 H76 121.4 . . ?
C75 C76 C77 117.1(7) . . ?
C77 C76 H76 121.4 . . ?
N4 C77 C76 129.3(6) . . ?
N4 C77 C78 109.5(7) . . ?
C78 C77 C76 121.1(8) . . ?
C73 C78 C77 119.1(9) . . ?
C73 C78 C79 134.8(8) . . ?
C77 C78 C79 105.8(7) . . ?
C80 C79 C78 108.6(6) . . ?
C84 C79 C78 133.4(9) . . ?
C84 C79 C80 117.9(9) . . ?
C79 C80 N4 107.3(7) . . ?
C81 C80 N4 129.5(7) . . ?
C81 C80 C79 123.2(7) . . ?
C80 C81 H81 121.3 . . ?
C80 C81 C82 117.5(9) . . ?
C82 C81 H81 121.3 . . ?
C81 C82 H82 120.0 . . ?
C83 C82 C81 120.0(10) . . ?
C83 C82 H82 120.0 . . ?
C82 C83 H83 119.3 . . ?
C84 C83 C82 121.4(8) . . ?
C84 C83 H83 119.3 . . ?
C79 C84 H84 120.0 . . ?
C83 C84 C79 120.0(10) . . ?
C83 C84 H84 120.0 . . ?
O4 C85 C86 121.7(5) . . ?
O4 C85 C87 117.7(5) . . ?
C87 C85 C86 120.6(5) . . ?
O3 C86 C85 122.4(5) . . ?
O3 C86 C88 118.3(5) . . ?
C88 C86 C85 119.0(5) . . ?
C85 C87 N4 119.8(5) . . ?
C85 C87 C89 120.7(5) . . ?
C89 C87 N4 119.5(6) . . ?
C86 C88 N6 119.3(5) . . ?
C92 C88 N6 121.7(5) . . ?
C92 C88 C86 118.9(5) . . ?
C87 C89 C90 133.2(6) . . ?
C92 C89 C87 117.1(5) . . ?
C92 C89 C90 109.7(5) . . ?
O2 C90 N5 123.8(6) . . ?
O2 C90 C89 130.3(7) . . ?
N5 C90 C89 105.9(5) . . ?
O1 C91 N5 125.2(6) . . ?
O1 C91 C92 128.9(6) . . ?
N5 C91 C92 105.9(5) . . ?
C88 C92 C89 123.5(5) . . ?
C88 C92 C91 128.9(5) . . ?
C89 C92 C91 107.4(5) . . ?
C97 C93 H93 120.9 . . ?
C98 C93 H93 120.9 . . ?
C98 C93 C97 118.1(11) . . ?
C95 C94 H94 120.1 . . ?
C95 C94 C98 119.9(9) . . ?
C98 C94 H94 120.1 . . ?
C94 C95 H95 118.5 . . ?
C96 C95 C94 123.0(12) . . ?
C96 C95 H95 118.5 . . ?
C95 C96 H96 122.4 . . ?
C97 C96 C95 115.2(10) . . ?
C97 C96 H96 122.4 . . ?
C93 C97 H97 117.3 . . ?
C96 C97 C93 125.4(12) . . ?
C96 C97 H97 117.3 . . ?
C93 C98 N5 122.0(8) . . ?
C93 C98 C94 118.4(8) . . ?
C94 C98 N5 119.5(6) . . ?
C65 C99 C69 127.1(9) . . ?
C66 C99 C65 115.3(9) . . ?
C66 C99 C69 117.6(6) . . ?
C66 C99 C65A 123.4(12) . . ?
C69 C99 C65A 113.4(12) . . ?
C5AA C100 H100 121.0 . . ?
C5AA C100 C101 117.9(8) . . ?
C101 C100 H100 121.0 . . ?
C100 C101 H101 119.5 . . ?
C102 C101 C100 121.1(8) . . ?
C102 C101 H101 119.5 . . ?
C101 C102 H102 118.4 . . ?
C101 C102 C103 123.1(9) . . ?
C103 C102 H102 118.4 . . ?
C102 C103 H103 122.3 . . ?
C102 C103 C104 115.3(8) . . ?
C104 C103 H103 122.3 . . ?
N6 C104 C5AA 108.9(6) . . ?
N6 C104 C103 128.4(6) . . ?
C5AA C104 C103 122.6(7) . . ?
C3AA C105 H105 122.3 . . ?
C3AA C105 C106 115.3(7) . . ?
C106 C105 H105 122.3 . . ?
C105 C106 H106 118.7 . . ?
C107 C106 C105 122.6(9) . . ?
C107 C106 H106 118.7 . . ?
C106 C107 H107 119.1 . . ?
C106 C107 C108 121.9(7) . . ?
C108 C107 H107 119.1 . . ?
C4AA C108 H108 120.7 . . ?
C107 C108 C4AA 118.7(7) . . ?
C107 C108 H108 120.7 . . ?
C24 O5 C0AA 113.2(4) . . ?
C25 O6 C35 121.2(5) . . ?
C4 N1 C1 124.7(6) . . ?
C12 N1 C1 124.8(6) . . ?
C12 N1 C4 110.1(6) . . ?
C14 N2 C22 110.0(5) . . ?
C17 N2 C14 126.6(7) . . ?
C17 N2 C22 123.4(6) . . ?
C4BA N3 C23 125.8(6) . . ?
C4BA N3 C47 108.3(6) . . ?
C47 N3 C23 125.9(6) . . ?
C8BA C0AA O5 118.8(6) . . ?
C8BA C0AA C36 123.0(7) . . ?
C36 C0AA O5 118.2(7) . . ?
C13 C1 N1 120.6(5) . . ?
C13 C1 C25 120.0(5) . . ?
C25 C1 N1 119.4(5) . . ?
C4BA C1AA C46 117.1(8) . . ?
C4BA C1AA C52 107.3(7) . . ?
C46 C1AA C52 135.6(8) . . ?
C37 C2AA C38 124.7(12) . . ?
C42 C2AA C37 119.2(12) . . ?
C42 C2AA C38 116.0(12) . . ?
C6AA C3 H3 119.6 . . ?
C6AA C3 C7AA 120.8(15) . . ?
C7AA C3 H3 119.6 . . ?
N1 C4 C7AA 106.9(9) . . ?
C5 C4 N1 130.8(8) . . ?
C5 C4 C7AA 122.3(9) . . ?
N3 C4BA C1AA 108.5(7) . . ?
N3 C4BA C43 129.1(6) . . ?
C1AA C4BA C43 122.2(7) . . ?
C4 C5 H5 122.1 . . ?
C4 C5 C6 115.8(14) . . ?
C6 C5 H5 122.1 . . ?
C5 C6 H6 118.9 . . ?
C6AA C6 C5 122.2(19) . . ?
C6AA C6 H6 118.9 . . ?
C3 C6AA C6 123.1(15) . . ?
C3 C6AA H6AA 118.4 . . ?
C6 C6AA H6AA 118.4 . . ?
C8 C7 C7AA 132.2(14) . . ?
C8 C7 C12 121.0(16) . . ?
C12 C7 C7AA 106.7(8) . . ?
C3 C7AA C7 137.3(12) . . ?
C4 C7AA C3 115.7(14) . . ?
C4 C7AA C7 107.0(8) . . ?
C7 C8 H8 121.1 . . ?
C7 C8 C9 117.9(16) . . ?
C9 C8 H8 121.1 . . ?
C0AA C8BA C33 116.9(5) . . ?
C0AA C8BA C42 121.5(9) . . ?
C0AA C8BA C42A 117.2(13) . . ?
C42 C8BA C33 120.7(9) . . ?
C42A C8BA C33 125.4(13) . . ?
C8 C9 H9 119.4 . . ?
C8 C9 C10 121.1(12) . . ?
C10 C9 H9 119.4 . . ?
C9 C10 H10 118.8 . . ?
C9 C10 C11 122.4(17) . . ?
C11 C10 H10 118.8 . . ?
C10 C11 H11 122.1 . . ?
C10 C11 C12 115.8(13) . . ?
C12 C11 H11 122.1 . . ?
N1 C12 C7 109.2(9) . . ?
N1 C12 C11 129.1(7) . . ?
C11 C12 C7 121.7(9) . . ?
C1 C13 C14 130.7(6) . . ?
C1 C13 C21 122.7(5) . . ?
C21 C13 C14 106.6(5) . . ?
O7 C14 N2 125.2(6) . . ?
O7 C14 C13 127.7(6) . . ?
N2 C14 C13 107.2(5) . . ?
C16 C15 H15 118.1 . . ?
C20 C15 H15 118.1 . . ?
C20 C15 C16 123.7(10) . . ?
C15 C16 H16 120.7 . . ?
C17 C16 C15 118.5(10) . . ?
C17 C16 H16 120.7 . . ?
N2 C17 C18 118.5(7) . . ?
C16 C17 N2 122.2(6) . . ?
C16 C17 C18 117.8(8) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.5(9) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 121.0 . . ?
C18 C19 C20 118.1(11) . . ?
C20 C19 H19 121.0 . . ?
C15 C20 C19 117.3(11) . . ?
C15 C20 H20 121.3 . . ?
C19 C20 H20 121.3 . . ?
C13 C21 C22 110.1(5) . . ?
C13 C21 C23 119.0(6) . . ?
C23 C21 C22 130.9(6) . . ?
O8 C22 N2 123.7(6) . . ?
O8 C22 C21 130.2(7) . . ?
N2 C22 C21 106.1(5) . . ?
C21 C23 N3 120.3(6) . . ?
C24 C23 N3 120.0(5) . . ?
C24 C23 C21 119.3(5) . . ?
O5 C24 C23 118.7(5) . . ?
O5 C24 C25 119.7(5) . . ?
C23 C24 C25 121.5(5) . . ?
O6 C25 C1 117.9(5) . . ?
O6 C25 C24 124.2(5) . . ?
C1 C25 C24 117.5(5) . . ?
C27 C26 H26 121.6 . . ?
C27 C26 C35 116.8(8) . . ?
C35 C26 H26 121.6 . . ?
C26 C27 H27 118.4 . . ?
C26 C27 C28 123.2(9) . . ?
C28 C27 H27 118.4 . . ?
C27 C28 C29 120.1(11) . . ?
C27 C28 C34 119.3(7) . . ?
C34 C28 C29 120.6(12) . . ?
C28 C29 H29A 109.0 . . ?
C28 C29 H29B 109.0 . . ?
H29A C29 H29B 107.8 . . ?
C30 C29 C28 112.9(11) . . ?
C30 C29 H29A 109.0 . . ?
C30 C29 H29B 109.0 . . ?
C29 C30 H30A 109.9 . . ?
C29 C30 H30B 109.9 . . ?
C29 C30 C31 108.8(15) . . ?
H30A C30 H30B 108.3 . . ?
C31 C30 H30A 109.9 . . ?
C31 C30 H30B 109.9 . . ?
C30 C31 H31A 109.1 . . ?
C30 C31 H31B 109.1 . . ?
C30 C31 C32 112.6(15) . . ?
H31A C31 H31B 107.8 . . ?
C32 C31 H31A 109.1 . . ?
C32 C31 H31B 109.1 . . ?
C31 C32 H32A 108.9 . . ?
C31 C32 H32B 108.9 . . ?
H32A C32 H32B 107.7 . . ?
C34 C32 C31 113.5(12) . . ?
C34 C32 H32A 108.9 . . ?
C34 C32 H32B 108.9 . . ?
C34 C33 C8BA 123.0(7) . . ?
C35 C33 C8BA 118.0(5) . . ?
C35 C33 C34 118.9(7) . . ?
C28 C34 C32 120.4(8) . . ?
C33 C34 C28 118.0(8) . . ?
C33 C34 C32 121.6(9) . . ?
C26 C35 O6 116.4(6) . . ?
C26 C35 C33 123.5(6) . . ?
C33 C35 O6 119.6(6) . . ?
C0AA C36 H36 121.9 . . ?
C0AA C36 C37 116.2(9) . . ?
C37 C36 H36 121.9 . . ?
C2AA C37 H37 118.9 . . ?
C36 C37 C2AA 122.2(9) . . ?
C36 C37 H37 118.9 . . ?
C36 C37 H37A 119.2 . . ?
C2AB C37 C36 121.7(13) . . ?
C2AB C37 H37A 119.2 . . ?
C2AA C38 H38A 108.3 . . ?
C2AA C38 H38B 108.3 . . ?
H38A C38 H38B 107.4 . . ?
C39 C38 C2AA 115.8(13) . . ?
C39 C38 H38A 108.3 . . ?
C39 C38 H38B 108.3 . . ?
C38 C39 H39A 109.7 . . ?
C38 C39 H39B 109.7 . . ?
C38 C39 C40 109.8(15) . . ?
H39A C39 H39B 108.2 . . ?
C40 C39 H39A 109.7 . . ?
C40 C39 H39B 109.7 . . ?
C39 C40 H40A 110.8 . . ?
C39 C40 H40B 110.8 . . ?
H40A C40 H40B 108.9 . . ?
C41 C40 C39 104.6(18) . . ?
C41 C40 H40A 110.8 . . ?
C41 C40 H40B 110.8 . . ?
C40 C41 H41A 107.5 . . ?
C40 C41 H41B 107.5 . . ?
C40 C41 C42 119.2(17) . . ?
H41A C41 H41B 107.0 . . ?
C42 C41 H41A 107.5 . . ?
C42 C41 H41B 107.5 . . ?
C2AA C42 C8BA 116.9(13) . . ?
C2AA C42 C41 120.4(12) . . ?
C8BA C42 C41 122.5(13) . . ?
C4BA C43 H43 120.9 . . ?
C44 C43 C4BA 118.2(8) . . ?
C44 C43 H43 120.9 . . ?
C43 C44 H44 119.8 . . ?
C43 C44 C45 120.5(10) . . ?
C45 C44 H44 119.8 . . ?
C44 C45 H45 119.6 . . ?
C46 C45 C44 120.9(10) . . ?
C46 C45 H45 119.6 . . ?
C1AA C46 H46 119.5 . . ?
C45 C46 C1AA 121.0(9) . . ?
C45 C46 H46 119.5 . . ?
C48 C47 N3 129.4(7) . . ?
C52 C47 N3 109.0(7) . . ?
C52 C47 C48 121.6(7) . . ?
C47 C48 H48 121.2 . . ?
C49 C48 C47 117.7(8) . . ?
C49 C48 H48 121.2 . . ?
C48 C49 H49 120.3 . . ?
C48 C49 C56 119.5(10) . . ?
C56 C49 H49 120.3 . . ?
C47 C52 C1AA 106.7(6) . . ?
C47 C52 C55 119.8(9) . . ?
C55 C52 C1AA 133.2(8) . . ?
C52 C55 H55 120.8 . . ?
C56 C55 C52 118.5(9) . . ?
C56 C55 H55 120.8 . . ?
C49 C56 H56 118.5 . . ?
C55 C56 C49 123.0(8) . . ?
C55 C56 H56 118.5 . . ?
C66 C68A H68A 118.9 . . ?
C66 C68A C64A 122(2) . . ?
C64A C68A H68A 118.9 . . ?
C68A C64A H64A 119.8 . . ?
C67A C64A C68A 120(2) . . ?
C67A C64A H64A 119.8 . . ?
C64A C67A C63A 118.4(18) . . ?
C64A C67A C65A 123(2) . . ?
C65A C67A C63A 119(2) . . ?
C67A C63A H63C 109.3 . . ?
C67A C63A H63D 109.3 . . ?
C67A C63A C62A 111(2) . . ?
H63C C63A H63D 108.0 . . ?
C62A C63A H63C 109.3 . . ?
C62A C63A H63D 109.3 . . ?
C63A C62A H62C 110.3 . . ?
C63A C62A H62D 110.3 . . ?
H62C C62A H62D 108.5 . . ?
C61A C62A C63A 107(3) . . ?
C61A C62A H62C 110.3 . . ?
C61A C62A H62D 110.3 . . ?
C62A C61A H61C 112.0 . . ?
C62A C61A H61D 112.0 . . ?
H61C C61A H61D 109.6 . . ?
C60A C61A C62A 99(3) . . ?
C60A C61A H61C 112.0 . . ?
C60A C61A H61D 112.0 . . ?
C61A C60A H60C 108.4 . . ?
C61A C60A H60D 108.4 . . ?
H60C C60A H60D 107.5 . . ?
C65A C60A C61A 115(3) . . ?
C65A C60A H60C 108.4 . . ?
C65A C60A H60D 108.4 . . ?
C67A C65A C99 112(2) . . ?
C67A C65A C60A 120(2) . . ?
C60A C65A C99 126(2) . . ?
H38C C38A H38D 108.2 . . ?
C39A C38A H38C 109.6 . . ?
C39A C38A H38D 109.6 . . ?
C2AB C38A H38C 109.6 . . ?
C2AB C38A H38D 109.6 . . ?
C2AB C38A C39A 110(2) . . ?
C38A C39A H39C 108.1 . . ?
C38A C39A H39D 108.1 . . ?
H39C C39A H39D 107.3 . . ?
C40A C39A C38A 117(2) . . ?
C40A C39A H39C 108.1 . . ?
C40A C39A H39D 108.1 . . ?
C39A C40A H40C 105.7 . . ?
C39A C40A H40D 105.7 . . ?
C39A C40A C41A 126(3) . . ?
H40C C40A H40D 106.2 . . ?
C41A C40A H40C 105.7 . . ?
C41A C40A H40D 105.7 . . ?
C40A C41A H41C 110.4 . . ?
C40A C41A H41D 110.4 . . ?
H41C C41A H41D 108.6 . . ?
C42A C41A C40A 107(3) . . ?
C42A C41A H41C 110.4 . . ?
C42A C41A H41D 110.4 . . ?
C8BA C42A C41A 118(2) . . ?
C2AB C42A C8BA 122(2) . . ?
C2AB C42A C41A 118.0(17) . . ?
C37 C2AB C38A 106(2) . . ?
C37 C2AB C42A 116(2) . . ?
C42A C2AB C38A 133(2) . . ?

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 C91 C92 C88 -4.2(12) . . . . ?
O1 C91 C92 C89 -179.5(7) . . . . ?
O3 C66 C68 C64 169.8(12) . . . . ?
O3 C66 C99 C65 -166.0(11) . . . . ?
O3 C66 C99 C69 13.2(12) . . . . ?
O3 C66 C99 C65A 164.8(16) . . . . ?
O3 C66 C68A C64A -179.8(19) . . . . ?
O3 C86 C88 N6 3.2(8) . . . . ?
O3 C86 C88 C92 -176.1(5) . . . . ?
O4 C70 C71 C2 -179.9(6) . . . . ?
O4 C85 C86 O3 -1.3(9) . . . . ?
O4 C85 C86 C88 -174.4(5) . . . . ?
O4 C85 C87 N4 -3.1(9) . . . . ?
O4 C85 C87 C89 175.0(6) . . . . ?
N4 C77 C78 C73 175.6(8) . . . . ?
N4 C77 C78 C79 0.7(9) . . . . ?
N4 C80 C81 C82 -178.5(8) . . . . ?
N4 C87 C89 C90 -3.1(11) . . . . ?
N4 C87 C89 C92 179.7(6) . . . . ?
N5 C91 C92 C88 177.3(6) . . . . ?
N5 C91 C92 C89 2.0(7) . . . . ?
N6 C3AA C4AA C5AA 1.9(7) . . . . ?
N6 C3AA C4AA C108 -176.9(6) . . . . ?
N6 C3AA C105 C106 177.9(7) . . . . ?
N6 C88 C92 C89 -180.0(6) . . . . ?
N6 C88 C92 C91 5.4(10) . . . . ?
C2 C51 C72 C58 178.1(9) . . . . ?
C2 C51 C72 C69 -2.2(11) . . . . ?
C3AA N6 C88 C86 -104.5(7) . . . . ?
C3AA N6 C88 C92 74.7(8) . . . . ?
C3AA N6 C104 C5AA 1.2(7) . . . . ?
C3AA N6 C104 C103 -176.3(8) . . . . ?
C3AA C4AA C5AA C100 179.1(8) . . . . ?
C3AA C4AA C5AA C104 -1.1(7) . . . . ?
C3AA C4AA C108 C107 -2.8(11) . . . . ?
C3AA C105 C106 C107 1.0(13) . . . . ?
C4AA C3AA C105 C106 -2.1(10) . . . . ?
C4AA C5AA C100 C101 -177.3(8) . . . . ?
C4AA C5AA C104 N6 -0.1(7) . . . . ?
C4AA C5AA C104 C103 177.6(7) . . . . ?
C5AA C4AA C108 C107 178.8(8) . . . . ?
C5AA C100 C101 C102 -3.2(15) . . . . ?
C50 C51 C72 C58 3.0(12) . . . . ?
C50 C51 C72 C69 -177.3(8) . . . . ?
C50 C57 C59 C58 -60.4(14) . . . . ?
C51 C2 C71 C70 -2.1(12) . . . . ?
C51 C50 C57 C59 37.0(17) . . . . ?
C57 C50 C51 C2 177.1(11) . . . . ?
C57 C50 C51 C72 -7.9(16) . . . . ?
C59 C58 C72 C51 -29.4(12) . . . . ?
C59 C58 C72 C69 151.0(8) . . . . ?
C60 C61 C62 C63 -59(2) . . . . ?
C60 C65 C67 C63 -5(3) . . . . ?
C60 C65 C67 C64 175(2) . . . . ?
C60 C65 C99 C66 -174.1(14) . . . . ?
C60 C65 C99 C69 7(2) . . . . ?
C61 C60 C65 C67 3(3) . . . . ?
C61 C60 C65 C99 178.2(19) . . . . ?
C61 C62 C63 C67 54(2) . . . . ?
C62 C63 C67 C64 156(2) . . . . ?
C62 C63 C67 C65 -25(3) . . . . ?
C65 C60 C61 C62 30(3) . . . . ?
C66 O3 C86 C85 45.5(8) . . . . ?
C66 O3 C86 C88 -141.3(6) . . . . ?
C66 C99 C65A C67A 21(3) . . . . ?
C66 C99 C65A C60A -177(2) . . . . ?
C66 C68A C64A C67A 8(4) . . . . ?
C67 C64 C68 C66 -7(3) . . . . ?
C67 C65 C99 C66 1(2) . . . . ?
C67 C65 C99 C69 -177.6(13) . . . . ?
C68 C64 C67 C63 -176.8(19) . . . . ?
C68 C64 C67 C65 4(3) . . . . ?
C68 C66 C99 C65 -5.3(17) . . . . ?
C68 C66 C99 C69 173.9(12) . . . . ?
C69 C70 C71 C2 4.4(10) . . . . ?
C69 C99 C65A C67A 173.9(18) . . . . ?
C69 C99 C65A C60A -24(3) . . . . ?
C70 O4 C85 C86 60.6(8) . . . . ?
C70 O4 C85 C87 -119.4(6) . . . . ?
C70 C69 C72 C51 4.5(10) . . . . ?
C70 C69 C72 C58 -175.9(8) . . . . ?
C70 C69 C99 C65 -125.2(12) . . . . ?
C70 C69 C99 C66 55.8(10) . . . . ?
C70 C69 C99 C65A -98.6(15) . . . . ?
C71 C2 C51 C50 176.1(9) . . . . ?
C71 C2 C51 C72 1.1(13) . . . . ?
C72 C58 C59 C57 55.8(12) . . . . ?
C72 C69 C70 O4 178.6(6) . . . . ?
C72 C69 C70 C71 -5.7(10) . . . . ?
C72 C69 C99 C65 61.5(15) . . . . ?
C72 C69 C99 C66 -117.5(8) . . . . ?
C72 C69 C99 C65A 88.1(15) . . . . ?
C73 C74 C75 C76 -2.4(18) . . . . ?
C73 C78 C79 C80 -173.6(10) . . . . ?
C73 C78 C79 C84 7.6(19) . . . . ?
C74 C73 C78 C77 2.8(16) . . . . ?
C74 C73 C78 C79 175.9(12) . . . . ?
C74 C75 C76 C77 3.2(13) . . . . ?
C75 C76 C77 N4 -178.0(8) . . . . ?
C75 C76 C77 C78 -1.2(12) . . . . ?
C76 C77 C78 C73 -1.8(13) . . . . ?
C76 C77 C78 C79 -176.7(8) . . . . ?
C77 N4 C80 C79 1.3(8) . . . . ?
C77 N4 C80 C81 -179.2(8) . . . . ?
C77 N4 C87 C85 112.1(8) . . . . ?
C77 N4 C87 C89 -66.0(9) . . . . ?
C77 C78 C79 C80 0.1(10) . . . . ?
C77 C78 C79 C84 -178.7(11) . . . . ?
C78 C73 C74 C75 -0.8(19) . . . . ?
C78 C79 C80 N4 -0.9(9) . . . . ?
C78 C79 C80 C81 179.6(8) . . . . ?
C78 C79 C84 C83 179.3(11) . . . . ?
C79 C80 C81 C82 1.0(13) . . . . ?
C80 N4 C77 C76 175.9(8) . . . . ?
C80 N4 C77 C78 -1.2(9) . . . . ?
C80 N4 C87 C85 -62.9(9) . . . . ?
C80 N4 C87 C89 119.0(8) . . . . ?
C80 C79 C84 C83 0.6(16) . . . . ?
C80 C81 C82 C83 0.3(15) . . . . ?
C81 C82 C83 C84 -1.1(17) . . . . ?
C82 C83 C84 C79 0.6(18) . . . . ?
C84 C79 C80 N4 178.1(9) . . . . ?
C84 C79 C80 C81 -1.4(14) . . . . ?
C85 O4 C70 C69 -102.2(7) . . . . ?
C85 O4 C70 C71 82.0(7) . . . . ?
C85 C86 C88 N6 176.6(5) . . . . ?
C85 C86 C88 C92 -2.7(8) . . . . ?
C85 C87 C89 C90 178.9(7) . . . . ?
C85 C87 C89 C92 1.6(9) . . . . ?
C86 O3 C66 C68 98.8(11) . . . . ?
C86 O3 C66 C99 -97.6(8) . . . . ?
C86 O3 C66 C68A 80.2(17) . . . . ?
C86 C85 C87 N4 176.9(5) . . . . ?
C86 C85 C87 C89 -5.1(9) . . . . ?
C86 C88 C92 C89 -0.7(9) . . . . ?
C86 C88 C92 C91 -175.3(6) . . . . ?
C87 N4 C77 C76 0.2(12) . . . . ?
C87 N4 C77 C78 -176.9(7) . . . . ?
C87 N4 C80 C79 177.0(7) . . . . ?
C87 N4 C80 C81 -3.4(12) . . . . ?
C87 C85 C86 O3 178.7(6) . . . . ?
C87 C85 C86 C88 5.6(8) . . . . ?
C87 C89 C90 O2 2.4(14) . . . . ?
C87 C89 C90 N5 -177.8(7) . . . . ?
C87 C89 C92 C88 1.3(9) . . . . ?
C87 C89 C92 C91 176.9(5) . . . . ?
C88 N6 C3AA C4AA -173.2(6) . . . . ?
C88 N6 C3AA C105 6.8(10) . . . . ?
C88 N6 C104 C5AA 172.6(6) . . . . ?
C88 N6 C104 C103 -4.9(11) . . . . ?
C90 N5 C91 O1 179.1(7) . . . . ?
C90 N5 C91 C92 -2.3(7) . . . . ?
C90 N5 C98 C93 -38.7(11) . . . . ?
C90 N5 C98 C94 143.9(7) . . . . ?
C90 C89 C92 C88 -176.5(6) . . . . ?
C90 C89 C92 C91 -0.9(7) . . . . ?
C91 N5 C90 O2 -178.4(7) . . . . ?
C91 N5 C90 C89 1.8(7) . . . . ?
C91 N5 C98 C93 137.9(8) . . . . ?
C91 N5 C98 C94 -39.5(10) . . . . ?
C92 C89 C90 O2 179.8(8) . . . . ?
C92 C89 C90 N5 -0.5(7) . . . . ?
C94 C95 C96 C97 -1.2(16) . . . . ?
C95 C94 C98 N5 176.4(7) . . . . ?
C95 C94 C98 C93 -1.1(12) . . . . ?
C95 C96 C97 C93 0.5(19) . . . . ?
C97 C93 C98 N5 -177.1(9) . . . . ?
C97 C93 C98 C94 0.4(13) . . . . ?
C98 N5 C90 O2 -1.4(11) . . . . ?
C98 N5 C90 C89 178.8(6) . . . . ?
C98 N5 C91 O1 2.0(11) . . . . ?
C98 N5 C91 C92 -179.4(6) . . . . ?
C98 C93 C97 C96 -0.1(18) . . . . ?
C98 C94 C95 C96 1.5(14) . . . . ?
C99 C65 C67 C63 179.6(17) . . . . ?
C99 C65 C67 C64 -1(3) . . . . ?
C99 C66 C68 C64 8(2) . . . . ?
C99 C66 C68A C64A -2(3) . . . . ?
C99 C69 C70 O4 5.2(9) . . . . ?
C99 C69 C70 C71 -179.1(7) . . . . ?
C99 C69 C72 C51 177.6(7) . . . . ?
C99 C69 C72 C58 -2.7(11) . . . . ?
C100 C5AA C104 N6 179.8(7) . . . . ?
C100 C5AA C104 C103 -2.6(11) . . . . ?
C100 C101 C102 C103 2.9(17) . . . . ?
C101 C102 C103 C104 -2.2(16) . . . . ?
C102 C103 C104 N6 179.2(8) . . . . ?
C102 C103 C104 C5AA 2.0(13) . . . . ?
C104 N6 C3AA C4AA -1.9(7) . . . . ?
C104 N6 C3AA C105 178.1(7) . . . . ?
C104 N6 C88 C86 85.6(7) . . . . ?
C104 N6 C88 C92 -95.2(8) . . . . ?
C104 C5AA C100 C101 3.0(12) . . . . ?
C105 C3AA C4AA C5AA -178.1(6) . . . . ?
C105 C3AA C4AA C108 3.1(10) . . . . ?
C105 C106 C107 C108 -1.0(15) . . . . ?
C106 C107 C108 C4AA 1.9(14) . . . . ?
C108 C4AA C5AA C100 -2.4(14) . . . . ?
C108 C4AA C5AA C104 177.4(8) . . . . ?
O5 C0AA C8BA C33 4.0(8) . . . . ?
O5 C0AA C8BA C42 173.4(10) . . . . ?
O5 C0AA C8BA C42A -167.9(17) . . . . ?
O5 C0AA C36 C37 -179.7(6) . . . . ?
O5 C24 C25 O6 -2.2(8) . . . . ?
O5 C24 C25 C1 -174.4(5) . . . . ?
N1 C1 C13 C14 5.2(11) . . . . ?
N1 C1 C13 C21 -176.3(6) . . . . ?
N1 C1 C25 O6 2.1(8) . . . . ?
N1 C1 C25 C24 174.8(5) . . . . ?
N1 C4 C5 C6 179.6(10) . . . . ?
N1 C4 C7AA C3 179.1(7) . . . . ?
N1 C4 C7AA C7 -2.5(7) . . . . ?
N2 C17 C18 C19 -175.3(11) . . . . ?
N3 C4BA C43 C44 -175.9(8) . . . . ?
N3 C23 C24 O5 2.1(9) . . . . ?
N3 C23 C24 C25 -175.1(6) . . . . ?
N3 C47 C48 C49 179.2(8) . . . . ?
N3 C47 C52 C1AA -4.1(8) . . . . ?
N3 C47 C52 C55 -179.0(7) . . . . ?
C0AA O5 C24 C23 -115.7(6) . . . . ?
C0AA O5 C24 C25 61.5(7) . . . . ?
C0AA C8BA C33 C34 -116.4(9) . . . . ?
C0AA C8BA C33 C35 60.3(9) . . . . ?
C0AA C8BA C42 C2AA 5.7(19) . . . . ?
C0AA C8BA C42 C41 -169.7(13) . . . . ?
C0AA C8BA C42A C41A -174(2) . . . . ?
C0AA C8BA C42A C2AB -8(4) . . . . ?
C0AA C36 C37 C2AA 6.7(14) . . . . ?
C0AA C36 C37 C2AB -18.0(19) . . . . ?
C1 N1 C4 C5 -1.7(11) . . . . ?
C1 N1 C4 C7AA 177.1(6) . . . . ?
C1 N1 C12 C7 -176.6(6) . . . . ?
C1 N1 C12 C11 2.0(12) . . . . ?
C1 C13 C14 O7 -0.3(13) . . . . ?
C1 C13 C14 N2 179.0(7) . . . . ?
C1 C13 C21 C22 -177.5(6) . . . . ?
C1 C13 C21 C23 0.3(10) . . . . ?
C1AA C4BA C43 C44 -0.5(13) . . . . ?
C1AA C52 C55 C56 -173.7(9) . . . . ?
C2AA C38 C39 C40 52(2) . . . . ?
C4 N1 C1 C13 -104.5(7) . . . . ?
C4 N1 C1 C25 78.1(8) . . . . ?
C4 N1 C12 C7 -2.7(8) . . . . ?
C4 N1 C12 C11 175.9(9) . . . . ?
C4 C5 C6 C6AA 1(2) . . . . ?
C4BA N3 C23 C21 -58.8(10) . . . . ?
C4BA N3 C23 C24 114.8(8) . . . . ?
C4BA N3 C47 C48 -176.2(8) . . . . ?
C4BA N3 C47 C52 2.9(8) . . . . ?
C4BA C1AA C46 C45 -4.1(14) . . . . ?
C4BA C1AA C52 C47 3.7(9) . . . . ?
C4BA C1AA C52 C55 177.7(9) . . . . ?
C4BA C43 C44 C45 -1.2(13) . . . . ?
C5 C4 C7AA C3 -2.0(11) . . . . ?
C5 C4 C7AA C7 176.5(7) . . . . ?
C5 C6 C6AA C3 -3(3) . . . . ?
C6AA C3 C7AA C4 0.7(18) . . . . ?
C6AA C3 C7AA C7 -177.1(13) . . . . ?
C7 C8 C9 C10 2(2) . . . . ?
C7AA C3 C6AA C6 2(3) . . . . ?
C7AA C4 C5 C6 0.9(13) . . . . ?
C7AA C7 C8 C9 178.5(12) . . . . ?
C7AA C7 C12 N1 1.1(8) . . . . ?
C7AA C7 C12 C11 -177.7(8) . . . . ?
C8 C7 C7AA C3 -3.0(18) . . . . ?
C8 C7 C7AA C4 179.1(9) . . . . ?
C8 C7 C12 N1 -177.4(8) . . . . ?
C8 C7 C12 C11 3.9(13) . . . . ?
C8 C9 C10 C11 -2(3) . . . . ?
C8BA C0AA C36 C37 2.9(10) . . . . ?
C8BA C33 C34 C28 -179.0(9) . . . . ?
C8BA C33 C34 C32 0.3(16) . . . . ?
C8BA C33 C35 O6 6.1(10) . . . . ?
C8BA C33 C35 C26 177.5(8) . . . . ?
C8BA C42A C2AB C37 -6(4) . . . . ?
C8BA C42A C2AB C38A -157(3) . . . . ?
C9 C10 C11 C12 2(2) . . . . ?
C10 C11 C12 N1 178.7(10) . . . . ?
C10 C11 C12 C7 -2.9(15) . . . . ?
C12 N1 C1 C13 68.5(9) . . . . ?
C12 N1 C1 C25 -108.8(7) . . . . ?
C12 N1 C4 C5 -175.6(8) . . . . ?
C12 N1 C4 C7AA 3.2(7) . . . . ?
C12 C7 C7AA C3 178.8(10) . . . . ?
C12 C7 C7AA C4 0.9(8) . . . . ?
C12 C7 C8 C9 -3.5(17) . . . . ?
C13 C1 C25 O6 -175.3(5) . . . . ?
C13 C1 C25 C24 -2.5(8) . . . . ?
C13 C21 C22 O8 175.6(9) . . . . ?
C13 C21 C22 N2 -2.4(8) . . . . ?
C13 C21 C23 N3 173.6(6) . . . . ?
C13 C21 C23 C24 -0.1(10) . . . . ?
C14 N2 C17 C16 54.9(13) . . . . ?
C14 N2 C17 C18 -139.5(9) . . . . ?
C14 N2 C22 O8 -175.6(8) . . . . ?
C14 N2 C22 C21 2.6(8) . . . . ?
C14 C13 C21 C22 1.3(8) . . . . ?
C14 C13 C21 C23 179.2(6) . . . . ?
C15 C16 C17 N2 175.2(12) . . . . ?
C15 C16 C17 C18 9.5(18) . . . . ?
C16 C15 C20 C19 -21(2) . . . . ?
C16 C17 C18 C19 -9.1(16) . . . . ?
C17 N2 C14 O7 -5.3(13) . . . . ?
C17 N2 C14 C13 175.3(7) . . . . ?
C17 N2 C22 O8 7.1(12) . . . . ?
C17 N2 C22 C21 -174.7(7) . . . . ?
C17 C18 C19 C20 -6.0(19) . . . . ?
C18 C19 C20 C15 21(2) . . . . ?
C20 C15 C16 C17 6(2) . . . . ?
C21 C13 C14 O7 -179.0(8) . . . . ?
C21 C13 C14 N2 0.3(8) . . . . ?
C21 C23 C24 O5 175.7(6) . . . . ?
C21 C23 C24 C25 -1.5(9) . . . . ?
C22 N2 C14 O7 177.5(8) . . . . ?
C22 N2 C14 C13 -1.8(8) . . . . ?
C22 N2 C17 C16 -128.3(11) . . . . ?
C22 N2 C17 C18 37.3(12) . . . . ?
C22 C21 C23 N3 -9.1(12) . . . . ?
C22 C21 C23 C24 177.2(7) . . . . ?
C23 N3 C4BA C1AA 179.1(7) . . . . ?
C23 N3 C4BA C43 -5.0(13) . . . . ?
C23 N3 C47 C48 4.1(12) . . . . ?
C23 N3 C47 C52 -176.7(7) . . . . ?
C23 C21 C22 O8 -1.9(15) . . . . ?
C23 C21 C22 N2 -179.9(7) . . . . ?
C23 C24 C25 O6 175.0(5) . . . . ?
C23 C24 C25 C1 2.8(8) . . . . ?
C24 O5 C0AA C8BA -103.2(6) . . . . ?
C24 O5 C0AA C36 79.3(7) . . . . ?
C25 O6 C35 C26 95.9(8) . . . . ?
C25 O6 C35 C33 -92.1(8) . . . . ?
C25 C1 C13 C14 -177.5(7) . . . . ?
C25 C1 C13 C21 1.0(10) . . . . ?
C26 C27 C28 C29 175.8(15) . . . . ?
C26 C27 C28 C34 -2(2) . . . . ?
C27 C26 C35 O6 174.6(10) . . . . ?
C27 C26 C35 C33 2.9(15) . . . . ?
C27 C28 C29 C30 158.9(18) . . . . ?
C27 C28 C34 C32 180.0(14) . . . . ?
C27 C28 C34 C33 -0.7(19) . . . . ?
C28 C29 C30 C31 53(2) . . . . ?
C29 C28 C34 C32 2(2) . . . . ?
C29 C28 C34 C33 -178.6(13) . . . . ?
C29 C30 C31 C32 -64(2) . . . . ?
C30 C31 C32 C34 43(2) . . . . ?
C31 C32 C34 C28 -12(2) . . . . ?
C31 C32 C34 C33 169.0(14) . . . . ?
C33 C8BA C42 C2AA 174.7(11) . . . . ?
C33 C8BA C42 C41 -1(2) . . . . ?
C33 C8BA C42A C41A 15(4) . . . . ?
C33 C8BA C42A C2AB -179(2) . . . . ?
C34 C28 C29 C30 -23(3) . . . . ?
C34 C33 C35 O6 -177.0(8) . . . . ?
C34 C33 C35 C26 -5.6(12) . . . . ?
C35 O6 C25 C1 -142.1(6) . . . . ?
C35 O6 C25 C24 45.7(8) . . . . ?
C35 C26 C27 C28 1(2) . . . . ?
C35 C33 C34 C28 4.3(15) . . . . ?
C35 C33 C34 C32 -176.3(11) . . . . ?
C36 C0AA C8BA C33 -178.7(6) . . . . ?
C36 C0AA C8BA C42 -9.2(13) . . . . ?
C36 C0AA C8BA C42A 9.4(19) . . . . ?
C36 C37 C2AB C38A 177.3(17) . . . . ?
C36 C37 C2AB C42A 19(3) . . . . ?
C37 C2AA C38 C39 164.2(17) . . . . ?
C37 C2AA C42 C8BA 4(2) . . . . ?
C37 C2AA C42 C41 179.1(16) . . . . ?
C38 C2AA C37 C36 166.2(13) . . . . ?
C38 C2AA C42 C8BA -172.9(14) . . . . ?
C38 C2AA C42 C41 3(2) . . . . ?
C38 C39 C40 C41 -65(2) . . . . ?
C39 C40 C41 C42 50(2) . . . . ?
C40 C41 C42 C2AA -20(3) . . . . ?
C40 C41 C42 C8BA 154.8(18) . . . . ?
C42 C2AA C37 C36 -10(2) . . . . ?
C42 C2AA C38 C39 -19(2) . . . . ?
C42 C8BA C33 C34 74.1(13) . . . . ?
C42 C8BA C33 C35 -109.2(11) . . . . ?
C43 C44 C45 C46 0.2(16) . . . . ?
C44 C45 C46 C1AA 2.5(17) . . . . ?
C46 C1AA C4BA N3 179.3(8) . . . . ?
C46 C1AA C4BA C43 3.1(12) . . . . ?
C46 C1AA C52 C47 -177.9(10) . . . . ?
C46 C1AA C52 C55 -3.9(17) . . . . ?
C47 N3 C4BA C1AA -0.5(8) . . . . ?
C47 N3 C4BA C43 175.4(8) . . . . ?
C47 N3 C23 C21 120.8(8) . . . . ?
C47 N3 C23 C24 -65.6(9) . . . . ?
C47 C48 C49 C56 -0.3(13) . . . . ?
C47 C52 C55 C56 -0.3(13) . . . . ?
C48 C47 C52 C1AA 175.2(7) . . . . ?
C48 C47 C52 C55 0.2(12) . . . . ?
C48 C49 C56 C55 0.2(15) . . . . ?
C52 C1AA C4BA N3 -2.0(9) . . . . ?
C52 C1AA C4BA C43 -178.2(7) . . . . ?
C52 C1AA C46 C45 177.6(10) . . . . ?
C52 C47 C48 C49 0.1(12) . . . . ?
C52 C55 C56 C49 0.1(15) . . . . ?
C68A C66 C99 C69 -164.8(15) . . . . ?
C68A C66 C99 C65A -13(2) . . . . ?
C68A C64A C67A C63A 177(3) . . . . ?
C68A C64A C67A C65A 2(4) . . . . ?
C64A C67A C63A C62A 162(3) . . . . ?
C64A C67A C65A C99 -15(4) . . . . ?
C64A C67A C65A C60A -178(3) . . . . ?
C67A C63A C62A C61A 59(4) . . . . ?
C63A C67A C65A C99 170(2) . . . . ?
C63A C67A C65A C60A 7(4) . . . . ?
C63A C62A C61A C60A -74(3) . . . . ?
C62A C61A C60A C65A 59(3) . . . . ?
C61A C60A C65A C99 172(3) . . . . ?
C61A C60A C65A C67A -28(4) . . . . ?
C65A C67A C63A C62A -23(4) . . . . ?
C38A C39A C40A C41A -33(6) . . . . ?
C39A C38A C2AB C37 -154(3) . . . . ?
C39A C38A C2AB C42A -1(5) . . . . ?
C39A C40A C41A C42A 38(5) . . . . ?
C40A C41A C42A C8BA 143(3) . . . . ?
C40A C41A C42A C2AB -23(4) . . . . ?
C41A C42A C2AB C37 160(3) . . . . ?
C41A C42A C2AB C38A 9(5) . . . . ?
C42A C8BA C33 C34 55(2) . . . . ?
C42A C8BA C33 C35 -129(2) . . . . ?
C2AB C38A C39A C40A 11(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 3.490
_oxdiff_exptl_absorpt_empirical_full_min 0.459
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.645(6)
2 0.355(6)

