# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 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_tx1737
_database_code_depnum_ccdc_archive 'CCDC 2048233'
loop_
_audit_author_name
_audit_author_address
'Zhi Pang'
;UCAS
China
;
_audit_update_record             
;
2020-12-04 deposited with the CCDC.	2021-05-24 downloaded from the CCDC.
;
_audit_creation_date             2019-11-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        TPA-P6(n-He)
_chemical_formula_moiety         'C116 H125 N13 O14'
_chemical_formula_sum            'C116 H125 N13 O14'
_chemical_formula_weight         1925.28
_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      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                   16.27079(7)
_cell_length_b                   24.57400(9)
_cell_length_c                   28.66463(11)
_cell_angle_alpha                112.9475(4)
_cell_angle_beta                 98.3767(4)
_cell_angle_gamma                100.3866(3)
_cell_volume                     10081.83(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    84444
_cell_measurement_temperature    169.99(13)
_cell_measurement_theta_max      75.4230
_cell_measurement_theta_min      2.9380
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.675
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.14e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4096
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            135593
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.598
_diffrn_reflns_theta_min         2.953
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(13)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_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   6.00   0.50    0.20    --  -47.20 101.00 -80.00   52
  2  ω    -13.00  77.00   0.50    0.20    --   47.20-101.00 174.00  180
  3  ω    -79.00 -53.00   0.50    1.00    --  -99.00 101.00 -80.00   52
  4  ω   -149.00-124.00   0.50    1.00    --  -99.00-101.00 174.00   50
  5  ω     65.00 110.00   0.50    1.00    --  103.25-101.00 174.00   90
  6  ω     32.00  59.00   0.50    1.00    --  103.25-101.00 174.00   54
  7  ω   -119.00 -85.00   0.50    0.20    --  -47.20-125.00 -30.00   68
  8  ω    -60.00  25.00   0.50    0.20    --  -47.20  38.00-150.00  170
  9  ω   -120.00 -72.00   0.50    0.20    --  -47.20-125.00-150.00   96
 10  ω    -51.00  18.00   0.50    0.20    --  -47.20  38.00 -30.00  138
 11  ω     61.00 118.00   0.50    0.20    --   47.20  38.00 -30.00  114
 12  ω     24.00  51.00   0.50    0.20    --   47.20 -57.00 -30.00   54
 13  ω    -26.00  59.00   0.50    0.20    --   47.20 -19.00   0.00  170
 14  ω   -111.00 -24.00   0.50    1.00    --  -99.00  15.00  30.00  174
 15  ω   -167.00 -85.00   0.50    1.00    --  -99.00 -61.00  60.00  164
 16  ω    -83.00 -58.00   0.50    1.00    --  -99.00 125.00-120.00   50
 17  ω   -117.00 -88.00   0.50    1.00    --  -99.00 125.00-120.00   58
 18  ω   -168.00 -71.00   0.50    1.00    --  -99.00-125.00-120.00  194
 19  ω   -115.00 -27.00   0.50    1.00    --  -99.00 125.00 -60.00  176
 20  ω   -115.00 -28.00   0.50    1.00    --  -99.00 125.00  60.00  174
 21  ω   -111.00 -45.00   0.50    1.00    --  -99.00  30.00  60.00  132
 22  ω   -103.00 -26.00   0.50    1.00    --  -99.00  77.00  60.00  154
 23  ω    -58.00 -32.00   0.50    1.00    --  -99.00  15.00 150.00   52
 24  ω     35.00  97.00   0.50    1.00    --  103.25 -94.00 -90.00  124
 25  ω     52.00 113.00   0.50    1.00    --  103.25 -45.00 -30.00  122
 26  ω     32.00 117.00   0.50    1.00    --  103.25-125.00-180.00  170
 27  ω    135.00 168.00   0.50    1.00    --  103.25  77.00-150.00   66
 28  ω    100.00 131.00   0.50    1.00    --  103.25  77.00-150.00   62
 29  ω     32.00 105.00   0.50    1.00    --  103.25-125.00-120.00  146
 30  ω     42.00 115.00   0.50    1.00    --  103.25 -30.00-180.00  146
 31  ω     31.00 120.00   0.50    1.00    --  103.25 -61.00 150.00  178
 32  ω    120.00 147.00   0.50    1.00    --  103.25 101.00 -80.00   54
;
_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      0.0881837000
_diffrn_orient_matrix_UB_12      0.0240830000
_diffrn_orient_matrix_UB_13      0.0391044000
_diffrn_orient_matrix_UB_21      -0.0372765000
_diffrn_orient_matrix_UB_22      0.0429348000
_diffrn_orient_matrix_UB_23      0.0417986000
_diffrn_orient_matrix_UB_31      -0.0256641000
_diffrn_orient_matrix_UB_32      -0.0504772000
_diffrn_orient_matrix_UB_33      0.0183114000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\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                35077
_reflns_number_total             39991
_reflns_odcompleteness_completeness 99.88
_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 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.915
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2921
_refine_ls_number_reflns         39991
_refine_ls_number_restraints     1264
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0737
_refine_ls_restrained_S_all      1.035
_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)+(0.1449P)²+5.4610P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2094
_refine_ls_wR_factor_ref         0.2201
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C222-C221 = C221-C220 = C223-C222 = C146-C145 = C147-C146 = C148-C147 = C149-
 C148
 1.53 with sigma of 0.01
 C92-C91 = C93-C92 = C92A-C91A = C93A-C92A = C94-C93 = C94A-C93A = C95-C94 =
 C95A-C94A = C96-C95 = C96A-C95A
 1.53 with sigma of 0.01
 C41A-C40 = C41-C40 = C42-C41 = C42A-C41A = C43-C42 = C43A-C42A = C44-C43 =
 C44A-C43A = C45-C44 = C45A-C44A = C92-C91 = C227-C226 = C228-C227 = C229-C228 =
  C230-C229 = C231-C230 = C93-C92 = C94-C93 = C96-C95 = C95-C94
 1.53 with sigma of 0.01
 C145-C1I = C146-C145 = C147-C146 = C1I-C1J = C148-C147 = C1J-C1K = C1K-C1L =
 C149-C148 = C220-C1F = C221-C220 = C222-C221 = C1G-C1H = C223-C222 = C1F-C1G =
 C227-C226 = C226-C1A = C228-C227 = C1A-C1B = C229-C228 = C1B-C1C = C230-C229 =
 C1C-C1D = C231-C230 = C1D-C1E
 1.53 with sigma of 0.01
 C54A-C1W = C54-C109 = C109-C108 = C1V-C1W = C1U-C1V = C108-C107 = C1T-C1U =
 C107-C106 = C106-C105 = C1S-C1T = C187-C186 = C1M-C1N = C1N-C1O = C188-C187 =
 C1O-C1P = C189-C188 = C1P-C1Q = C190-C189 = C1Q-C1R = C191-C190
 1.53 with sigma of 0.01
 C1M-O22
 1.43 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C221 \\sim C222 \\sim C223 \\sim C147 \\sim C148 \\sim C149 \\sim C146: within
1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04
C41 \\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C42A \\sim C43A \\sim C44A
\\sim C45A \\sim C41A \\sim C227 \\sim C228 \\sim C229 \\sim C230 \\sim C231
\\sim C91 \\sim C92 \\sim C93 \\sim C94 \\sim C95 \\sim C96 \\sim O14A \\sim
C91A \\sim O14: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04
C93 \\sim C94 \\sim C95 \\sim C92A \\sim C93A \\sim C94A \\sim C95A \\sim C92
\\sim C96 \\sim C96A: within 1.7A with sigma of 0.02 and sigma for terminal
atoms of 0.04
C227 \\sim C228 \\sim C229 \\sim C230 \\sim C231 \\sim C1A \\sim C1B \\sim C1C
\\sim C1D \\sim C1E \\sim C146 \\sim C147 \\sim C148 \\sim C149 \\sim C1I \\sim
C1J \\sim C1K \\sim C1L \\sim C220 \\sim C221 \\sim C222 \\sim C223 \\sim C1F
\\sim C1G \\sim C1H: within 1.7A with sigma of 0.02 and sigma for terminal
atoms of 0.04
C105 \\sim C106 \\sim C107 \\sim C1S \\sim C1T \\sim C1U \\sim C1V \\sim C1W
\\sim C54 \\sim C109 \\sim C54A \\sim C108 \\sim C186 \\sim C187 \\sim C188
\\sim C189 \\sim C190 \\sim C1M \\sim C1N \\sim C1O \\sim C1P \\sim C191 \\sim
C1Q \\sim C1R: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04
Uanis(C221) \\sim Ueq, Uanis(C222) \\sim Ueq, Uanis(C223) \\sim Ueq,
Uanis(C146) \\sim Ueq, Uanis(C147) \\sim Ueq, Uanis(C148) \\sim Ueq,
Uanis(C149) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C41) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C44)
\\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C42A) \\sim Ueq, Uanis(C43A) \\sim Ueq,
Uanis(C44A) \\sim Ueq, Uanis(C45A) \\sim Ueq, Uanis(C41A) \\sim Ueq, Uanis(C96)
\\sim Ueq, Uanis(C95) \\sim Ueq, Uanis(C94) \\sim Ueq, Uanis(C93) \\sim Ueq,
Uanis(C92) \\sim Ueq, Uanis(C91A) \\sim Ueq, Uanis(C91) \\sim Ueq, Uanis(O14A)
\\sim Ueq, Uanis(O14) \\sim Ueq, Uanis(C227) \\sim Ueq, Uanis(C228) \\sim Ueq,
Uanis(C229) \\sim Ueq, Uanis(C230) \\sim Ueq, Uanis(C231) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C92) \\sim Ueq, Uanis(C93) \\sim Ueq, Uanis(C94) \\sim Ueq, Uanis(C95)
\\sim Ueq, Uanis(C92A) \\sim Ueq, Uanis(C93A) \\sim Ueq, Uanis(C94A) \\sim Ueq,
Uanis(C95A) \\sim Ueq, Uanis(C96) \\sim Ueq, Uanis(C96A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C146) \\sim Ueq, Uanis(C147) \\sim Ueq, Uanis(C148) \\sim Ueq,
Uanis(C149) \\sim Ueq, Uanis(C1I) \\sim Ueq, Uanis(C1J) \\sim Ueq, Uanis(C1K)
\\sim Ueq, Uanis(C1L) \\sim Ueq, Uanis(C221) \\sim Ueq, Uanis(C222) \\sim Ueq,
Uanis(C223) \\sim Ueq, Uanis(C1F) \\sim Ueq, Uanis(C1G) \\sim Ueq, Uanis(C1H)
\\sim Ueq, Uanis(C227) \\sim Ueq, Uanis(C228) \\sim Ueq, Uanis(C229) \\sim Ueq,
Uanis(C230) \\sim Ueq, Uanis(C231) \\sim Ueq, Uanis(C1A) \\sim Ueq, Uanis(C1B)
\\sim Ueq, Uanis(C1C) \\sim Ueq, Uanis(C1D) \\sim Ueq, Uanis(C1E) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C186) \\sim Ueq, Uanis(C187) \\sim Ueq, Uanis(C188) \\sim Ueq,
Uanis(C189) \\sim Ueq, Uanis(C190) \\sim Ueq, Uanis(C191) \\sim Ueq, Uanis(C1M)
\\sim Ueq, Uanis(C1N) \\sim Ueq, Uanis(C1O) \\sim Ueq, Uanis(C1P) \\sim Ueq,
Uanis(C1Q) \\sim Ueq, Uanis(C1R) \\sim Ueq, Uanis(C106) \\sim Ueq, Uanis(C107)
\\sim Ueq, Uanis(C108) \\sim Ueq, Uanis(C109) \\sim Ueq, Uanis(C1S) \\sim Ueq,
Uanis(C1T) \\sim Ueq, Uanis(C1U) \\sim Ueq, Uanis(C1V) \\sim Ueq, Uanis(C1W)
\\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C54A) \\sim Ueq, Uanis(C105) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(H40C)=Sof(H40D)=Sof(H14E)=Sof(H14F)=Sof(H22C)=Sof(H22D)=Sof(H22Q)=
 Sof(H22R)=Sof(C42A)=Sof(H42C)=Sof(H42D)=Sof(C43A)=Sof(H43C)=Sof(H43D)=
 Sof(C44A)=Sof(H44C)=Sof(H44D)=Sof(C45A)=Sof(H45D)=Sof(H45E)=Sof(H45F)=
 Sof(C41A)=Sof(H41C)=Sof(H41D)=Sof(O14A)=Sof(C91A)=Sof(H91C)=Sof(H91D)=
 Sof(C92A)=Sof(H92C)=Sof(H92D)=Sof(C93A)=Sof(H93C)=Sof(H93D)=Sof(C94A)=
 Sof(H94C)=Sof(H94D)=Sof(C95A)=Sof(H95C)=Sof(H95D)=Sof(C96A)=Sof(H96D)=
 Sof(H96E)=Sof(H96F)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=
 Sof(C1C)=Sof(H1CA)=Sof(H1CB)=Sof(C1D)=Sof(H1DA)=Sof(H1DB)=Sof(C1E)=Sof(H1EA)=
 Sof(H1EB)=Sof(H1EC)=Sof(C1F)=Sof(H1FA)=Sof(H1FB)=Sof(C1G)=Sof(H1GA)=Sof(H1GB)=
 Sof(C1H)=Sof(H1HA)=Sof(H1HB)=Sof(H1HC)=Sof(C1I)=Sof(H1IA)=Sof(H1IB)=Sof(C1J)=
 Sof(H1JA)=Sof(H1JB)=Sof(C1K)=Sof(H1KA)=Sof(H1KB)=Sof(C1L)=Sof(H1LA)=Sof(H1LB)=
 Sof(H1LC)=Sof(C1M)=Sof(H1MA)=Sof(H1MB)=Sof(C1N)=Sof(H1NA)=Sof(H1NB)=Sof(C1O)=
 Sof(H1OA)=Sof(H1OB)=Sof(C1P)=Sof(H1PA)=Sof(H1PB)=Sof(C1Q)=Sof(H1QA)=Sof(H1QB)=
 Sof(C1R)=Sof(H1RA)=Sof(H1RB)=Sof(H1RC)=Sof(C1S)=Sof(H1SA)=Sof(H1SB)=Sof(C1T)=
 Sof(H1TA)=Sof(H1TB)=Sof(C1U)=Sof(H1UA)=Sof(H1UB)=Sof(C1V)=Sof(H1VA)=Sof(H1VB)=
 Sof(C1W)=Sof(H1WA)=Sof(H1WB)=Sof(C54A)=Sof(H54D)=Sof(H54E)=Sof(H54F)=1-FVAR(1)
 Sof(O14)=Sof(H40A)=Sof(H40B)=Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(C42)=Sof(H42A)=
 Sof(H42B)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(C45)=
 Sof(H45A)=Sof(H45B)=Sof(H45C)=Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=Sof(C91)=
 Sof(H91A)=Sof(H91B)=Sof(C92)=Sof(H92A)=Sof(H92B)=Sof(C93)=Sof(H93A)=Sof(H93B)=
 Sof(C94)=Sof(H94A)=Sof(H94B)=Sof(C95)=Sof(H95A)=Sof(H95B)=Sof(C96)=Sof(H96A)=
 Sof(H96B)=Sof(H96C)=Sof(C105)=Sof(H10M)=Sof(H10N)=Sof(C106)=Sof(H10O)=
 Sof(H10P)=Sof(C107)=Sof(H10Q)=Sof(H10R)=Sof(C108)=Sof(H10S)=Sof(H10T)=
 Sof(C109)=Sof(H10U)=Sof(H10V)=Sof(H14C)=Sof(H14D)=Sof(C146)=Sof(H14G)=
 Sof(H14H)=Sof(C147)=Sof(H14I)=Sof(H14J)=Sof(C148)=Sof(H14K)=Sof(H14L)=
 Sof(C149)=Sof(H14M)=Sof(H14N)=Sof(H14O)=Sof(C186)=Sof(H18A)=Sof(H18B)=
 Sof(C187)=Sof(H18C)=Sof(H18D)=Sof(C188)=Sof(H18E)=Sof(H18F)=Sof(C189)=
 Sof(H18G)=Sof(H18H)=Sof(C190)=Sof(H19A)=Sof(H19B)=Sof(C191)=Sof(H19C)=
 Sof(H19D)=Sof(H19E)=Sof(H22A)=Sof(H22B)=Sof(C221)=Sof(H22E)=Sof(H22F)=
 Sof(C222)=Sof(H22G)=Sof(H22H)=Sof(C223)=Sof(H22I)=Sof(H22J)=Sof(H22K)=
 Sof(H22O)=Sof(H22P)=Sof(C227)=Sof(H22S)=Sof(H22T)=Sof(C228)=Sof(H22U)=
 Sof(H22V)=Sof(C229)=Sof(H22W)=Sof(H22X)=Sof(C230)=Sof(H23A)=Sof(H23B)=
 Sof(C231)=Sof(H23C)=Sof(H23D)=Sof(H23E)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C40(H40A,H40B), C40(H40C,H40D), C41(H41A,H41B), C42(H42A,H42B), C43(H43A,
 H43B), C44(H44A,H44B), C75(H75A,H75B), C76(H76A,H76B), C77(H77A,H77B),
 C78(H78A,H78B), C79(H79A,H79B), C91(H91A,H91B), C92(H92A,H92B), C93(H93A,H93B),
  C94(H94A,H94B), C95(H95A,H95B), C99(H99A,H99B), C100(H10B,H10C), C101(H10D,
 H10E), C102(H10F,H10G), C103(H10H,H10I), C105(H10M,H10N), C106(H10O,H10P),
 C107(H10Q,H10R), C108(H10S,H10T), C109(H10U,H10V), C110(H11A,H11B), C111(H11C,
 H11D), C112(H11E,H11F), C113(H11G,H11H), C114(H11I,H11J), C144(H14A,H14B),
 C145(H14C,H14D), C145(H14E,H14F), C146(H14G,H14H), C147(H14I,H14J), C148(H14K,
 H14L), C160(H16A,H16B), C161(H16C,H16D), C162(H16E,H16F), C163(H16G,H16H),
 C164(H16I,H16J), C186(H18A,H18B), C187(H18C,H18D), C188(H18E,H18F), C189(H18G,
 H18H), C190(H19A,H19B), C203(H20A,H20B), C204(H20C,H20D), C205(H20E,H20F),
 C206(H20G,H20H), C207(H20I,H20J), C218(H21A,H21B), C219(H21C,H21D), C220(H22A,
 H22B), C220(H22C,H22D), C221(H22E,H22F), C222(H22G,H22H), C226(H22O,H22P),
 C226(H22Q,H22R), C227(H22S,H22T), C228(H22U,H22V), C229(H22W,H22X), C230(H23A,
 H23B), C42A(H42C,H42D), C43A(H43C,H43D), C44A(H44C,H44D), C41A(H41C,H41D),
 C91A(H91C,H91D), C92A(H92C,H92D), C93A(H93C,H93D), C94A(H94C,H94D), C95A(H95C,
 H95D), C1A(H1AA,H1AB), C1B(H1BA,H1BB), C1C(H1CA,H1CB), C1D(H1DA,H1DB),
 C1F(H1FA,H1FB), C1G(H1GA,H1GB), C1I(H1IA,H1IB), C1J(H1JA,H1JB), C1K(H1KA,H1KB),
  C1M(H1MA,H1MB), C1N(H1NA,H1NB), C1O(H1OA,H1OB), C1P(H1PA,H1PB), C1Q(H1QA,
 H1QB), C1S(H1SA,H1SB), C1T(H1TA,H1TB), C1U(H1UA,H1UB), C1V(H1VA,H1VB),
 C1W(H1WA,H1WB)
5.b Aromatic/amide H refined with riding coordinates:
 N2(H2), N4(H4), N6(H6), N8(H8), N10(H10), N12(H12), C2(H2A), C3(H3), C4(H4A),
 C5(H5), C6(H6A), C8(H8A), C9(H9), C10(H10A), C11(H11), C12(H12A), C14(H14),
 C15(H15A), C17(H17A), C18(H18), C23(H23), C24(H24A), C25(H25), C27(H27),
 C31(H31), C32(H32), C33(H33), C37(H37), C47(H47), C48(H48), C49(H49), C52(H52),
  C57(H57), C58(H58), C59(H59), C63(H63), C67(H67), C68(H68), C69(H69),
 C73(H73), C83(H83), C84(H84), C85(H85), C89(H89), N15(H15), N17(H17), N19(H19),
  N21(H21), N24(H24), N26(H26), C117(H117), C118(H118), C119(H119), C120(H120),
 C121(H121), C123(H123), C124(H124), C125(H125), C126(H126), C127(H127),
 C129(H129), C130(H130), C132(H132), C133(H133), C136(H136), C137(H137),
 C138(H138), C142(H142), C154(H154), C155(H155), C156(H156), C158(H158),
 C168(H168), C169(H169), C170(H170), C174(H174), C178(H178), C179(H179),
 C180(H180), C184(H184), C194(H194), C195(H195), C196(H196), C200(H200),
 C210(H210), C211(H211), C212(H212), C216(H216)
5.c Idealised Me refined as rotating group:
 C45(H45A,H45B,H45C), C54(H54A,H54B,H54C), C80(H80A,H80B,H80C), C96(H96A,H96B,
 H96C), C98(H98A,H98B,H98C), C104(H10J,H10K,H10L), C115(H11K,H11L,H11M),
 C149(H14M,H14N,H14O), C165(H16K,H16L,H16M), C191(H19C,H19D,H19E), C208(H20K,
 H20L,H20M), C223(H22I,H22J,H22K), C225(H22L,H22M,H22N), C231(H23C,H23D,H23E),
 C45A(H45D,H45E,H45F), C96A(H96D,H96E,H96F), C1E(H1EA,H1EB,H1EC), C1H(H1HA,H1HB,
 H1HC), C1L(H1LA,H1LB,H1LC), C1R(H1RA,H1RB,H1RC), C54A(H54D,H54E,H54F)
;
_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 0.36743(10) 1.04593(8) 0.93946(7) 0.0458(4) Uani 1 1 d . . . . .
O2 O 0.84377(10) 1.08513(8) 0.94501(7) 0.0480(4) Uani 1 1 d . . . . .
O3 O 0.75576(10) 1.18472(8) 0.82505(7) 0.0479(4) Uani 1 1 d . . . . .
O4 O 0.34684(12) 1.15578(8) 0.63760(6) 0.0487(4) Uani 1 1 d . . . . .
O5 O 0.23170(9) 1.02125(7) 0.72902(6) 0.0409(3) Uani 1 1 d . . . . .
O6 O 0.45536(9) 0.86393(7) 0.87744(6) 0.0380(3) Uani 1 1 d . . . . .
O7 O 0.70323(9) 0.96470(7) 0.81869(6) 0.0378(3) Uani 1 1 d . . . . .
O8 O 0.73496(10) 1.11750(7) 0.63126(6) 0.0443(4) Uani 1 1 d . . . . .
O9 O 0.40784(9) 1.02121(7) 0.58681(6) 0.0388(3) Uani 1 1 d . . . . .
O10 O 0.11648(9) 0.79820(7) 0.66154(7) 0.0424(3) Uani 1 1 d . . . . .
O11 O 0.41750(10) 0.78029(8) 0.72377(7) 0.0475(4) Uani 1 1 d . . . . .
O12 O 0.55735(11) 0.89485(8) 0.56361(6) 0.0469(4) Uani 1 1 d . . . . .
O13 O 0.69124(13) 0.92288(10) 0.55611(9) 0.0651(5) Uani 1 1 d . . . . .
O14 O 0.86403(16) 0.84798(14) 0.67276(11) 0.0382(5) Uani 0.7080(19) 1 d . U P A
1
N1 N 0.13721(13) 1.17729(9) 0.84280(8) 0.0434(4) Uani 1 1 d . . . . .
N2 N 0.46984(11) 1.08410(9) 0.90641(7) 0.0380(4) Uani 1 1 d . . . . .
H2 H 0.477774 1.100774 0.885479 0.046 Uiso 1 1 calc R . . . .
N3 N 0.61742(10) 1.11086(7) 0.87835(6) 0.0311(3) Uani 1 1 d . . . . .
N4 N 0.61029(11) 1.14439(7) 0.79955(6) 0.0328(3) Uani 1 1 d . . . . .
H4 H 0.569440 1.122277 0.805446 0.039 Uiso 1 1 calc R . . . .
N5 N 0.44617(11) 1.10239(7) 0.74976(6) 0.0309(3) Uani 1 1 d . . . . .
N6 N 0.36067(10) 1.00836(8) 0.76156(7) 0.0341(3) Uani 1 1 d . . . . .
H6 H 0.414535 1.018717 0.762613 0.041 Uiso 1 1 calc R . . . .
N7 N 0.48548(10) 0.96536(7) 0.79119(6) 0.0303(3) Uani 1 1 d . . . . .
N8 N 0.62549(10) 0.98692(7) 0.75818(6) 0.0305(3) Uani 1 1 d . . . . .
H8 H 0.573102 0.981576 0.743040 0.037 Uiso 1 1 calc R . . . .
N9 N 0.56861(10) 1.01173(7) 0.67860(6) 0.0289(3) Uani 1 1 d . . . . .
N10 N 0.40432(10) 0.96001(8) 0.62999(7) 0.0338(3) Uani 1 1 d . . . . .
H10 H 0.438538 0.947980 0.647392 0.041 Uiso 1 1 calc R . . . .
N11 N 0.36725(10) 0.87194(8) 0.66059(7) 0.0337(3) Uani 1 1 d . . . . .
N12 N 0.49925(11) 0.83253(8) 0.68833(8) 0.0373(4) Uani 1 1 d . . . . .
H12 H 0.495449 0.853982 0.670895 0.045 Uiso 1 1 calc R . . . .
N13 N 0.61352(11) 0.86550(7) 0.64109(7) 0.0345(4) Uani 1 1 d . . . . .
C1 C 0.12038(14) 1.17570(10) 0.79222(9) 0.0400(5) Uani 1 1 d . . . . .
C2 C 0.12062(16) 1.12410(12) 0.74892(10) 0.0485(5) Uani 1 1 d . . . . .
H2A H 0.133912 1.090671 0.752909 0.058 Uiso 1 1 calc R . . . .
C3 C 0.10096(18) 1.12265(15) 0.69968(11) 0.0598(7) Uani 1 1 d . . . . .
H3 H 0.101294 1.088057 0.670704 0.072 Uiso 1 1 calc R . . . .
C4 C 0.08090(19) 1.17177(17) 0.69303(12) 0.0669(8) Uani 1 1 d . . . . .
H4A H 0.066814 1.169980 0.659742 0.080 Uiso 1 1 calc R . . . .
C5 C 0.08186(19) 1.22312(15) 0.73568(12) 0.0613(7) Uani 1 1 d . . . . .
H5 H 0.068473 1.256291 0.731245 0.074 Uiso 1 1 calc R . . . .
C6 C 0.10260(17) 1.22618(12) 0.78548(10) 0.0489(5) Uani 1 1 d . . . . .
H6A H 0.104692 1.261692 0.814328 0.059 Uiso 1 1 calc R . . . .
C7 C 0.08863(14) 1.20358(9) 0.87876(8) 0.0373(4) Uani 1 1 d . . . . .
C8 C 0.00330(14) 1.20315(10) 0.86213(9) 0.0408(5) Uani 1 1 d . . . . .
H8A H -0.023345 1.183583 0.826733 0.049 Uiso 1 1 calc R . . . .
C9 C -0.04222(16) 1.23150(11) 0.89768(11) 0.0483(5) Uani 1 1 d . . . . .
H9 H -0.097963 1.232473 0.885685 0.058 Uiso 1 1 calc R . . . .
C10 C -0.00572(19) 1.25839(12) 0.95087(11) 0.0548(6) Uani 1 1 d . . . . .
H10A H -0.036859 1.276456 0.974669 0.066 Uiso 1 1 calc R . . . .
C11 C 0.07794(19) 1.25775(11) 0.96772(10) 0.0538(6) Uani 1 1 d . . . . .
H11 H 0.102911 1.274995 1.003299 0.065 Uiso 1 1 calc R . . . .
C12 C 0.12545(16) 1.23175(10) 0.93235(9) 0.0463(5) Uani 1 1 d . . . . .
H12A H 0.182338 1.233123 0.944521 0.056 Uiso 1 1 calc R . . . .
C13 C 0.19978(14) 1.14887(10) 0.85644(8) 0.0383(4) Uani 1 1 d . . . . .
C14 C 0.28165(15) 1.16062(12) 0.84820(10) 0.0456(5) Uani 1 1 d . . . . .
H14 H 0.295237 1.185368 0.831324 0.055 Uiso 1 1 calc R . . . .
C15 C 0.34366(14) 1.13572(11) 0.86495(9) 0.0427(5) Uani 1 1 d . . . . .
H15A H 0.398331 1.144182 0.859173 0.051 Uiso 1 1 calc R . . . .
C16 C 0.32544(13) 1.09851(9) 0.89010(8) 0.0343(4) Uani 1 1 d . . . . .
C17 C 0.24244(14) 1.08552(10) 0.89670(9) 0.0386(4) Uani 1 1 d . . . . .
H17A H 0.228207 1.059760 0.912604 0.046 Uiso 1 1 calc R . . . .
C18 C 0.18067(14) 1.11008(10) 0.88012(10) 0.0427(5) Uani 1 1 d . . . . .
H18 H 0.125478 1.100507 0.884872 0.051 Uiso 1 1 calc R . . . .
C19 C 0.38883(13) 1.07328(9) 0.91367(8) 0.0345(4) Uani 1 1 d . . . . .
C20 C 0.54239(13) 1.07123(10) 0.92910(8) 0.0373(4) Uani 1 1 d . . . . .
C21 C 0.61989(13) 1.08661(9) 0.91386(8) 0.0332(4) Uani 1 1 d . . . . .
C22 C 0.69611(13) 1.07720(10) 0.93685(8) 0.0366(4) Uani 1 1 d . . . . .
C23 C 0.69428(15) 1.05136(12) 0.97282(10) 0.0466(5) Uani 1 1 d . . . . .
H23 H 0.744010 1.044358 0.987306 0.056 Uiso 1 1 calc R . . . .
C24 C 0.61960(16) 1.03672(13) 0.98629(11) 0.0536(6) Uani 1 1 d . . . . .
H24A H 0.618830 1.019775 1.010166 0.064 Uiso 1 1 calc R . . . .
C25 C 0.54278(16) 1.04669(13) 0.96473(10) 0.0493(6) Uani 1 1 d . . . . .
H25 H 0.492465 1.036595 0.974738 0.059 Uiso 1 1 calc R . . . .
C26 C 0.77298(13) 1.09534(10) 0.92248(8) 0.0376(4) Uani 1 1 d . . . . .
C27 C 0.77040(13) 1.12087(9) 0.88768(8) 0.0364(4) Uani 1 1 d . . . . .
H27 H 0.819993 1.133839 0.878214 0.044 Uiso 1 1 calc R . . . .
C28 C 0.69084(13) 1.12695(9) 0.86668(7) 0.0323(4) Uani 1 1 d . . . . .
C29 C 0.68985(13) 1.15529(9) 0.82854(8) 0.0344(4) Uani 1 1 d . . . . .
C30 C 0.58516(14) 1.16398(9) 0.76141(7) 0.0333(4) Uani 1 1 d . . . . .
C31 C 0.63939(15) 1.20131(9) 0.74712(8) 0.0393(4) Uani 1 1 d . . . . .
H31 H 0.697871 1.215256 0.763033 0.047 Uiso 1 1 calc R . . . .
C32 C 0.60556(17) 1.21825(10) 0.70815(9) 0.0450(5) Uani 1 1 d . . . . .
H32 H 0.642657 1.243345 0.698601 0.054 Uiso 1 1 calc R . . . .
C33 C 0.52081(17) 1.19914(10) 0.68421(9) 0.0437(5) Uani 1 1 d . . . . .
H33 H 0.500337 1.211442 0.658923 0.052 Uiso 1 1 calc R . . . .
C34 C 0.46348(15) 1.16042(9) 0.69774(8) 0.0361(4) Uani 1 1 d . . . . .
C35 C 0.49575(13) 1.14195(9) 0.73623(7) 0.0322(4) Uani 1 1 d . . . . .
C36 C 0.37377(15) 1.13698(9) 0.67423(8) 0.0380(4) Uani 1 1 d . . . . .
C37 C 0.32327(14) 1.09857(9) 0.68891(8) 0.0361(4) Uani 1 1 d . . . . .
H37 H 0.264206 1.084248 0.674774 0.043 Uiso 1 1 calc R . . . .
C38 C 0.36332(13) 1.08138(9) 0.72603(7) 0.0325(4) Uani 1 1 d . . . . .
C39 C 0.31040(13) 1.03441(9) 0.73908(8) 0.0325(4) Uani 1 1 d . . . . .
C40 C 0.25794(17) 1.13436(13) 0.61105(9) 0.0508(6) Uani 1 1 d D . . . .
H40A H 0.222333 1.149549 0.635018 0.061 Uiso 0.7080(19) 1 calc R . P A 1
H40B H 0.239882 1.089988 0.594588 0.061 Uiso 0.7080(19) 1 calc R . P A 1
H40C H 0.225016 1.138029 0.637249 0.061 Uiso 0.2920(19) 1 calc R . P A 2
H40D H 0.246917 1.091000 0.588914 0.061 Uiso 0.2920(19) 1 calc R . P A 2
C41 C 0.2519(2) 1.15973(19) 0.57042(14) 0.0387(8) Uani 0.7080(19) 1 d D U P A 1
H41A H 0.282452 1.140465 0.544520 0.046 Uiso 0.7080(19) 1 calc R . P A 1
H41B H 0.278598 1.203415 0.587003 0.046 Uiso 0.7080(19) 1 calc R . P A 1
C42 C 0.15701(19) 1.14758(14) 0.54370(11) 0.0354(6) Uani 0.7080(19) 1 d D U P A
1
H42A H 0.128799 1.104540 0.531459 0.043 Uiso 0.7080(19) 1 calc R . P A 1
H42B H 0.128628 1.170959 0.569104 0.043 Uiso 0.7080(19) 1 calc R . P A 1
C43 C 0.1467(2) 1.16468(14) 0.49759(11) 0.0393(7) Uani 0.7080(19) 1 d D U P A 1
H43A H 0.175638 1.141517 0.472466 0.047 Uiso 0.7080(19) 1 calc R . P A 1
H43B H 0.086008 1.152773 0.480641 0.047 Uiso 0.7080(19) 1 calc R . P A 1
C44 C 0.1822(3) 1.23233(15) 0.51273(13) 0.0470(8) Uani 0.7080(19) 1 d D U P A 1
H44A H 0.158258 1.255589 0.540844 0.056 Uiso 0.7080(19) 1 calc R . P A 1
H44B H 0.244037 1.243057 0.526004 0.056 Uiso 0.7080(19) 1 calc R . P A 1
C45 C 0.1638(4) 1.2513(2) 0.46902(16) 0.0738(14) Uani 0.7080(19) 1 d D U P A 1
H45A H 0.193103 1.232369 0.442772 0.111 Uiso 0.7080(19) 1 calc GR . P A 1
H45B H 0.183509 1.294954 0.482450 0.111 Uiso 0.7080(19) 1 calc GR . P A 1
H45C H 0.102953 1.238517 0.454005 0.111 Uiso 0.7080(19) 1 calc GR . P A 1
C46 C 0.33828(12) 0.96738(9) 0.78319(8) 0.0322(4) Uani 1 1 d . . . . .
C47 C 0.25785(13) 0.94783(10) 0.78958(9) 0.0384(4) Uani 1 1 d . . . . .
H47 H 0.211796 0.960112 0.777257 0.046 Uiso 1 1 calc R . . . .
C48 C 0.24553(14) 0.90916(10) 0.81486(10) 0.0424(5) Uani 1 1 d . . . . .
H48 H 0.190544 0.895223 0.818096 0.051 Uiso 1 1 calc R . . . .
C49 C 0.31218(13) 0.89141(10) 0.83485(9) 0.0395(5) Uani 1 1 d . . . . .
H49 H 0.302674 0.866854 0.852357 0.047 Uiso 1 1 calc R . . . .
C50 C 0.39548(12) 0.91075(9) 0.82865(8) 0.0330(4) Uani 1 1 d . . . . .
C51 C 0.46922(13) 0.89613(9) 0.84933(8) 0.0331(4) Uani 1 1 d . . . . .
C52 C 0.54716(12) 0.91491(9) 0.83954(8) 0.0333(4) Uani 1 1 d . . . . .
H52 H 0.596010 0.905725 0.852509 0.040 Uiso 1 1 calc R . . . .
C53 C 0.55093(12) 0.94840(8) 0.80936(8) 0.0301(4) Uani 1 1 d . . . . .
C54 C 1.2394(5) 1.1037(4) 1.0853(4) 0.072(2) Uani 0.7080(19) 1 d D U P A 1
H54A H 1.211524 1.068512 1.089351 0.108 Uiso 0.7080(19) 1 calc GR . P A 1
H54B H 1.277586 1.133059 1.117844 0.108 Uiso 0.7080(19) 1 calc GR . P A 1
H54C H 1.271661 1.091604 1.059163 0.108 Uiso 0.7080(19) 1 calc GR . P A 1
C55 C 0.63533(12) 0.96742(8) 0.79653(8) 0.0301(4) Uani 1 1 d . . . . .
C56 C 0.68776(12) 1.01426(8) 0.73983(7) 0.0282(4) Uani 1 1 d . . . . .
C57 C 0.77527(12) 1.02811(9) 0.75933(8) 0.0326(4) Uani 1 1 d . . . . .
H57 H 0.796655 1.016816 0.785130 0.039 Uiso 1 1 calc R . . . .
C58 C 0.83214(13) 1.05948(9) 0.73992(8) 0.0364(4) Uani 1 1 d . . . . .
H58 H 0.891112 1.067948 0.752760 0.044 Uiso 1 1 calc R . . . .
C59 C 0.80293(13) 1.07777(9) 0.70276(8) 0.0365(4) Uani 1 1 d . . . . .
H59 H 0.841712 1.099439 0.691319 0.044 Uiso 1 1 calc R . . . .
C60 C 0.71355(13) 1.06365(8) 0.68176(7) 0.0313(4) Uani 1 1 d . . . . .
C61 C 0.65528(12) 1.03012(8) 0.69902(7) 0.0286(4) Uani 1 1 d . . . . .
C62 C 0.53914(12) 1.02695(8) 0.64121(7) 0.0293(4) Uani 1 1 d . . . . .
C63 C 0.59020(13) 1.06279(9) 0.62275(8) 0.0337(4) Uani 1 1 d . . . . .
H63 H 0.565596 1.073518 0.597301 0.040 Uiso 1 1 calc R . . . .
C64 C 0.67722(13) 1.08148(9) 0.64330(8) 0.0341(4) Uani 1 1 d . . . . .
C65 C 0.44345(12) 1.00302(9) 0.61638(7) 0.0311(4) Uani 1 1 d . . . . .
C66 C 0.31681(12) 0.93196(9) 0.62021(8) 0.0319(4) Uani 1 1 d . . . . .
C67 C 0.25029(13) 0.94610(10) 0.59555(8) 0.0350(4) Uani 1 1 d . . . . .
H67 H 0.261691 0.974365 0.581691 0.042 Uiso 1 1 calc R . . . .
C68 C 0.16462(13) 0.91727(10) 0.59154(8) 0.0380(4) Uani 1 1 d . . . . .
H68 H 0.119948 0.926278 0.574129 0.046 Uiso 1 1 calc R . . . .
C69 C 0.14519(13) 0.87659(10) 0.61238(8) 0.0373(4) Uani 1 1 d . . . . .
H69 H 0.088140 0.859465 0.610243 0.045 Uiso 1 1 calc R . . . .
C70 C 0.21250(12) 0.86058(9) 0.63730(8) 0.0335(4) Uani 1 1 d . . . . .
C71 C 0.29882(12) 0.88710(9) 0.63974(8) 0.0316(4) Uani 1 1 d . . . . .
C72 C 0.35074(12) 0.83190(9) 0.67993(8) 0.0339(4) Uani 1 1 d . . . . .
C73 C 0.26849(13) 0.80571(9) 0.68300(9) 0.0377(4) Uani 1 1 d . . . . .
H73 H 0.261243 0.779502 0.699175 0.045 Uiso 1 1 calc R . . . .
C74 C 0.19936(12) 0.82001(9) 0.66143(8) 0.0355(4) Uani 1 1 d . . . . .
C75 C 0.10308(14) 0.76298(11) 0.69130(10) 0.0461(5) Uani 1 1 d . . . . .
H75A H 0.135830 0.786778 0.727135 0.055 Uiso 1 1 calc R . . . .
H75B H 0.122354 0.726081 0.676634 0.055 Uiso 1 1 calc R . . . .
C76 C 0.00855(15) 0.74653(11) 0.68954(10) 0.0474(5) Uani 1 1 d . . . . .
H76A H -0.011282 0.783486 0.699332 0.057 Uiso 1 1 calc R . . . .
H76B H 0.000977 0.730896 0.715347 0.057 Uiso 1 1 calc R . . . .
C77 C -0.04729(14) 0.69971(11) 0.63716(10) 0.0449(5) Uani 1 1 d . . . . .
H77A H -0.026503 0.663140 0.626439 0.054 Uiso 1 1 calc R . . . .
H77B H -0.042598 0.715938 0.611487 0.054 Uiso 1 1 calc R . . . .
C78 C -0.14156(15) 0.68269(13) 0.63842(11) 0.0544(6) Uani 1 1 d . . . . .
H78A H -0.144384 0.677016 0.669855 0.065 Uiso 1 1 calc R . . . .
H78B H -0.165638 0.716715 0.640620 0.065 Uiso 1 1 calc R . . . .
C79 C -0.19728(18) 0.62531(14) 0.59177(12) 0.0609(7) Uani 1 1 d . . . . .
H79A H -0.257096 0.622032 0.593155 0.073 Uiso 1 1 calc R . . . .
H79B H -0.190866 0.629282 0.560041 0.073 Uiso 1 1 calc R . . . .
C80 C -0.1752(2) 0.56727(13) 0.58943(11) 0.0644(8) Uani 1 1 d . . . . .
H80A H -0.216421 0.532497 0.561651 0.097 Uiso 1 1 calc GR . . . .
H80B H -0.176331 0.564806 0.621944 0.097 Uiso 1 1 calc GR . . . .
H80C H -0.118720 0.567656 0.583196 0.097 Uiso 1 1 calc GR . . . .
C81 C 0.42578(13) 0.81232(9) 0.70037(9) 0.0366(4) Uani 1 1 d . . . . .
C82 C 0.58037(12) 0.82323(8) 0.70041(8) 0.0342(4) Uani 1 1 d . . . . .
C83 C 0.60310(14) 0.79733(9) 0.73340(9) 0.0394(4) Uani 1 1 d . . . . .
H83 H 0.563171 0.784204 0.749447 0.047 Uiso 1 1 calc R . . . .
C84 C 0.68781(15) 0.79081(11) 0.74274(9) 0.0448(5) Uani 1 1 d . . . . .
H84 H 0.702787 0.772681 0.764641 0.054 Uiso 1 1 calc R . . . .
C85 C 0.74751(15) 0.81036(12) 0.72051(9) 0.0473(5) Uani 1 1 d . . . . .
H85 H 0.802775 0.805625 0.727396 0.057 Uiso 1 1 calc R . . . .
C86 C 0.72663(13) 0.83784(10) 0.68702(8) 0.0395(5) Uani 1 1 d . . . . .
C87 C 0.64149(12) 0.84342(8) 0.67556(8) 0.0337(4) Uani 1 1 d . . . . .
C88 C 0.67070(13) 0.88416(9) 0.61878(8) 0.0369(4) Uani 1 1 d . . . . .
C89 C 0.75824(14) 0.88443(11) 0.62956(9) 0.0425(5) Uani 1 1 d . . . . .
H89 H 0.796627 0.900822 0.614434 0.051 Uiso 1 1 calc R . . . .
C90 C 0.78558(14) 0.86014(12) 0.66267(9) 0.0461(5) Uani 1 1 d . . . . .
C91 C 0.9300(2) 0.87292(19) 0.65261(14) 0.0458(8) Uani 0.7080(19) 1 d D U P A 1
H91A H 0.905442 0.865890 0.617180 0.055 Uiso 0.7080(19) 1 calc R . P A 1
H91B H 0.974951 0.851652 0.651548 0.055 Uiso 0.7080(19) 1 calc R . P A 1
C92 C 0.9688(3) 0.9402(2) 0.68499(17) 0.0512(10) Uani 0.7080(19) 1 d D U P A 1
H92A H 0.923454 0.959740 0.695194 0.061 Uiso 0.7080(19) 1 calc R . P A 1
H92B H 0.995284 0.957664 0.664013 0.061 Uiso 0.7080(19) 1 calc R . P A 1
C93 C 1.0359(2) 0.9539(3) 0.7337(2) 0.0633(12) Uani 0.7080(19) 1 d D U P A 1
H93A H 1.082102 0.935797 0.722792 0.076 Uiso 0.7080(19) 1 calc R . P A 1
H93B H 1.059961 0.997845 0.751700 0.076 Uiso 0.7080(19) 1 calc R . P A 1
C94 C 1.0059(2) 0.93187(18) 0.77215(13) 0.0496(8) Uani 0.7080(19) 1 d D U P A 1
H94A H 1.054685 0.943353 0.801030 0.060 Uiso 0.7080(19) 1 calc R . P A 1
H94B H 0.987109 0.887522 0.755251 0.060 Uiso 0.7080(19) 1 calc R . P A 1
C95 C 0.9329(2) 0.95609(18) 0.79425(15) 0.0490(8) Uani 0.7080(19) 1 d D U P A 1
H95A H 0.884943 0.946729 0.765500 0.059 Uiso 0.7080(19) 1 calc R . P A 1
H95B H 0.952604 1.000270 0.813316 0.059 Uiso 0.7080(19) 1 calc R . P A 1
C96 C 0.9010(3) 0.9292(3) 0.83078(18) 0.0582(11) Uani 0.7080(19) 1 d D U P A 1
H96A H 0.868355 0.887397 0.810521 0.087 Uiso 0.7080(19) 1 calc GR . P A 1
H96B H 0.865316 0.952528 0.849321 0.087 Uiso 0.7080(19) 1 calc GR . P A 1
H96C H 0.949513 0.930795 0.855250 0.087 Uiso 0.7080(19) 1 calc GR . P A 1
C97 C 0.64201(15) 0.90358(10) 0.57695(9) 0.0407(5) Uani 1 1 d . . . . .
C98 C 0.5271(2) 0.90850(13) 0.52064(11) 0.0574(6) Uani 1 1 d . . . . .
H98A H 0.543671 0.883303 0.490298 0.086 Uiso 1 1 calc GR . . . .
H98B H 0.551841 0.950830 0.529526 0.086 Uiso 1 1 calc GR . . . .
H98C H 0.465500 0.900464 0.513462 0.086 Uiso 1 1 calc GR . . . .
C99 C 0.70796(16) 1.13160(11) 0.58806(10) 0.0485(5) Uani 1 1 d . . . . .
H99A H 0.750973 1.166056 0.590339 0.058 Uiso 1 1 calc R . . . .
H99B H 0.654476 1.143520 0.590382 0.058 Uiso 1 1 calc R . . . .
C100 C 0.69511(18) 1.07809(13) 0.53611(10) 0.0529(6) Uani 1 1 d . . . . .
H10B H 0.694232 1.092899 0.509278 0.063 Uiso 1 1 calc R . . . .
H10C H 0.639470 1.050016 0.528298 0.063 Uiso 1 1 calc R . . . .
C101 C 0.76402(18) 1.04332(12) 0.53387(10) 0.0540(6) Uani 1 1 d . . . . .
H10D H 0.760385 1.024632 0.557964 0.065 Uiso 1 1 calc R . . . .
H10E H 0.751886 1.010590 0.499060 0.065 Uiso 1 1 calc R . . . .
C102 C 0.8551(2) 1.08202(14) 0.54691(13) 0.0655(7) Uani 1 1 d . . . . .
H10F H 0.869869 1.111837 0.583074 0.079 Uiso 1 1 calc R . . . .
H10G H 0.857563 1.104267 0.525441 0.079 Uiso 1 1 calc R . . . .
C103 C 0.9218(2) 1.04477(19) 0.53854(17) 0.0855(10) Uani 1 1 d . . . . .
H10H H 0.907407 1.015315 0.502267 0.103 Uiso 1 1 calc R . . . .
H10I H 0.977724 1.072095 0.545456 0.103 Uiso 1 1 calc R . . . .
C104 C 0.9280(3) 1.0108(2) 0.57287(17) 0.0934(12) Uani 1 1 d . . . . .
H10J H 0.875314 0.979745 0.563071 0.140 Uiso 1 1 calc GR . . . .
H10K H 0.937535 1.039080 0.608733 0.140 Uiso 1 1 calc GR . . . .
H10L H 0.974954 0.992046 0.568454 0.140 Uiso 1 1 calc GR . . . .
C105 C 0.9169(2) 1.08929(17) 0.92105(16) 0.0387(7) Uani 0.7080(19) 1 d D U P A
1
H10M H 0.939906 1.131228 0.926731 0.046 Uiso 0.7080(19) 1 calc R . P A 1
H10N H 0.898780 1.063833 0.883767 0.046 Uiso 0.7080(19) 1 calc R . P A 1
C106 C 0.9845(2) 1.06783(16) 0.94581(14) 0.0420(7) Uani 0.7080(19) 1 d D U P A
1
H10O H 0.956059 1.031991 0.949509 0.050 Uiso 0.7080(19) 1 calc R . P A 1
H10P H 1.021553 1.055188 0.922205 0.050 Uiso 0.7080(19) 1 calc R . P A 1
C107 C 1.0399(2) 1.11375(16) 0.99818(13) 0.0465(7) Uani 0.7080(19) 1 d D U P A
1
H10Q H 1.004215 1.124409 1.022990 0.056 Uiso 0.7080(19) 1 calc R . P A 1
H10R H 1.066634 1.150688 0.995505 0.056 Uiso 0.7080(19) 1 calc R . P A 1
C108 C 1.1103(2) 1.08842(16) 1.01821(15) 0.0489(8) Uani 0.7080(19) 1 d D U P A
1
H10S H 1.082751 1.052766 1.022472 0.059 Uiso 0.7080(19) 1 calc R . P A 1
H10T H 1.142743 1.075046 0.991921 0.059 Uiso 0.7080(19) 1 calc R . P A 1
C109 C 1.1712(2) 1.13266(19) 1.06842(16) 0.0552(9) Uani 0.7080(19) 1 d D U P A
1
H10U H 1.139629 1.145813 1.095226 0.066 Uiso 0.7080(19) 1 calc R . P A 1
H10V H 1.199508 1.168444 1.064598 0.066 Uiso 0.7080(19) 1 calc R . P A 1
C110 C 0.52933(14) 0.85039(10) 0.90045(9) 0.0371(4) Uani 1 1 d . . . . .
H11A H 0.572540 0.888153 0.923286 0.044 Uiso 1 1 calc R . . . .
H11B H 0.554192 0.826199 0.873283 0.044 Uiso 1 1 calc R . . . .
C111 C 0.50225(14) 0.81538(9) 0.93118(8) 0.0358(4) Uani 1 1 d . . . . .
H11C H 0.458313 0.777973 0.908441 0.043 Uiso 1 1 calc R . . . .
H11D H 0.478227 0.839860 0.958681 0.043 Uiso 1 1 calc R . . . .
C112 C 0.58015(15) 0.79997(10) 0.95490(8) 0.0389(4) Uani 1 1 d . . . . .
H11E H 0.609120 0.781804 0.927702 0.047 Uiso 1 1 calc R . . . .
H11F H 0.619965 0.837757 0.980940 0.047 Uiso 1 1 calc R . . . .
C113 C 0.55977(17) 0.75694(11) 0.98000(10) 0.0505(6) Uani 1 1 d . . . . .
H11G H 0.517924 0.719720 0.954666 0.061 Uiso 1 1 calc R . . . .
H11H H 0.534093 0.775886 1.008731 0.061 Uiso 1 1 calc R . . . .
C114 C 0.63959(19) 0.74053(12) 1.00038(11) 0.0584(7) Uani 1 1 d . . . . .
H11I H 0.668827 0.726323 0.972472 0.070 Uiso 1 1 calc R . . . .
H11J H 0.678466 0.777364 1.028290 0.070 Uiso 1 1 calc R . . . .
C115 C 0.6220(3) 0.69268(17) 1.02030(17) 0.0917(13) Uani 1 1 d . . . . .
H11K H 0.588014 0.654771 0.992189 0.138 Uiso 1 1 calc GR . . . .
H11L H 0.591135 0.705482 1.047104 0.138 Uiso 1 1 calc GR . . . .
H11M H 0.675404 0.687110 1.034368 0.138 Uiso 1 1 calc GR . . . .
C232 C 0.40864(12) 0.94723(8) 0.80139(8) 0.0305(4) Uani 1 1 d . . . . .
O15 O 0.57471(12) 0.64453(7) 0.65223(7) 0.0490(4) Uani 1 1 d . . . . .
O16 O 0.58688(10) 0.71721(7) 0.80872(6) 0.0428(3) Uani 1 1 d . . . . .
O17 O 0.11291(9) 0.60820(8) 0.81667(7) 0.0467(4) Uani 1 1 d . . . . .
O18 O 0.41487(10) 0.58292(7) 0.94686(6) 0.0398(3) Uani 1 1 d . . . . .
O19 O 0.27862(12) 0.55668(10) 0.95104(7) 0.0563(4) Uani 1 1 d . . . . .
O20 O 0.29505(9) 0.54227(7) 0.68594(6) 0.0366(3) Uani 1 1 d . . . . .
O21 O 0.87138(10) 0.68030(8) 0.88652(7) 0.0511(4) Uani 1 1 d . . . . .
O22 O 0.18667(12) 0.38304(8) 0.86091(7) 0.0514(4) Uani 1 1 d D . . . .
O23 O 0.21197(10) 0.31172(8) 0.65747(7) 0.0493(4) Uani 1 1 d . . . . .
O24 O 0.14846(10) 0.42590(8) 0.54776(7) 0.0479(4) Uani 1 1 d . . . . .
O25 O 0.51889(12) 0.44500(8) 0.91140(6) 0.0476(4) Uani 1 1 d . . . . .
O26 O 0.57261(12) 0.30439(8) 0.85338(7) 0.0503(4) Uani 1 1 d . . . . .
O27 O 0.73521(10) 0.46071(7) 0.79395(6) 0.0437(4) Uani 1 1 d . . . . .
O28 O 0.62548(11) 0.46590(10) 0.56979(8) 0.0572(5) Uani 1 1 d . . . . .
N14 N 0.83102(13) 0.31896(9) 0.66084(7) 0.0425(4) Uani 1 1 d . . . . .
N15 N 0.52122(11) 0.43451(7) 0.60520(6) 0.0314(3) Uani 1 1 d . . . . .
H15 H 0.511706 0.419416 0.626985 0.038 Uiso 1 1 calc R . . . .
N16 N 0.36667(10) 0.39824(7) 0.62159(6) 0.0301(3) Uani 1 1 d . . . . .
N17 N 0.35682(11) 0.34950(8) 0.69171(7) 0.0341(3) Uani 1 1 d . . . . .
H17 H 0.401815 0.372561 0.690121 0.041 Uiso 1 1 calc R . . . .
N18 N 0.51535(11) 0.38358(7) 0.75277(6) 0.0324(3) Uani 1 1 d . . . . .
N19 N 0.54577(12) 0.51560(8) 0.87841(7) 0.0386(4) Uani 1 1 d . . . . .
H19 H 0.519352 0.531965 0.861367 0.046 Uiso 1 1 calc R . . . .
N20 N 0.60871(11) 0.61215(7) 0.86235(6) 0.0340(3) Uani 1 1 d . . . . .
N21 N 0.49218(11) 0.66106(7) 0.83538(6) 0.0327(3) Uani 1 1 d . . . . .
H21 H 0.492323 0.639488 0.852867 0.039 Uiso 1 1 calc R . . . .
N22 N 0.36940(10) 0.61991(7) 0.87269(6) 0.0303(3) Uani 1 1 d . . . . .
N23 N 0.38531(11) 0.47227(7) 0.81914(6) 0.0325(3) Uani 1 1 d . . . . .
N24 N 0.35397(10) 0.50812(7) 0.74363(6) 0.0304(3) Uani 1 1 d . . . . .
H24 H 0.403093 0.509116 0.760263 0.037 Uiso 1 1 calc R . . . .
N25 N 0.50578(10) 0.53464(7) 0.72626(6) 0.0284(3) Uani 1 1 d . . . . .
N26 N 0.61705(11) 0.48396(7) 0.75956(7) 0.0339(3) Uani 1 1 d . . . . .
H26 H 0.562231 0.475998 0.756043 0.041 Uiso 1 1 calc R . . . .
C116 C 0.87593(14) 0.29033(9) 0.62295(9) 0.0393(4) Uani 1 1 d . . . . .
C117 C 0.96177(15) 0.29161(11) 0.63713(11) 0.0473(5) Uani 1 1 d . . . . .
H117 H 0.991355 0.311557 0.672027 0.057 Uiso 1 1 calc R . . . .
C118 C 1.00357(18) 0.26295(13) 0.59900(13) 0.0607(7) Uani 1 1 d . . . . .
H118 H 1.060952 0.263528 0.608594 0.073 Uiso 1 1 calc R . . . .
C119 C 0.9604(2) 0.23377(13) 0.54717(13) 0.0628(7) Uani 1 1 d . . . . .
H119 H 0.988725 0.215042 0.521858 0.075 Uiso 1 1 calc R . . . .
C120 C 0.8751(2) 0.23233(12) 0.53284(11) 0.0563(6) Uani 1 1 d . . . . .
H120 H 0.845964 0.212721 0.497855 0.068 Uiso 1 1 calc R . . . .
C121 C 0.83287(16) 0.26005(10) 0.57049(9) 0.0445(5) Uani 1 1 d . . . . .
H121 H 0.775112 0.258440 0.560662 0.053 Uiso 1 1 calc R . . . .
C122 C 0.84407(14) 0.31560(10) 0.70972(9) 0.0388(4) Uani 1 1 d . . . . .
C123 C 0.85678(15) 0.26231(10) 0.71291(9) 0.0429(5) Uani 1 1 d . . . . .
H123 H 0.856618 0.228684 0.682969 0.052 Uiso 1 1 calc R . . . .
C124 C 0.86960(17) 0.25963(11) 0.76066(10) 0.0508(6) Uani 1 1 d . . . . .
H124 H 0.878726 0.224242 0.762668 0.061 Uiso 1 1 calc R . . . .
C125 C 0.86900(18) 0.30879(13) 0.80527(10) 0.0546(6) Uani 1 1 d . . . . .
H125 H 0.877554 0.306593 0.837220 0.066 Uiso 1 1 calc R . . . .
C126 C 0.85557(17) 0.36147(12) 0.80221(10) 0.0518(6) Uani 1 1 d . . . . .
H126 H 0.854242 0.394510 0.832156 0.062 Uiso 1 1 calc R . . . .
C127 C 0.84408(16) 0.36531(11) 0.75479(9) 0.0444(5) Uani 1 1 d . . . . .
H127 H 0.836378 0.401175 0.753160 0.053 Uiso 1 1 calc R . . . .
C128 C 0.77452(14) 0.35195(9) 0.64915(8) 0.0356(4) Uani 1 1 d . . . . .
C129 C 0.79687(14) 0.38629(9) 0.62198(9) 0.0373(4) Uani 1 1 d . . . . .
H129 H 0.850401 0.389726 0.613983 0.045 Uiso 1 1 calc R . . . .
C130 C 0.74053(13) 0.41527(9) 0.60678(8) 0.0351(4) Uani 1 1 d . . . . .
H130 H 0.756455 0.437838 0.588474 0.042 Uiso 1 1 calc R . . . .
C131 C 0.65994(12) 0.41129(8) 0.61844(7) 0.0306(4) Uani 1 1 d . . . . .
C132 C 0.63906(13) 0.37907(9) 0.64750(8) 0.0347(4) Uani 1 1 d . . . . .
H132 H 0.586418 0.376924 0.656639 0.042 Uiso 1 1 calc R . . . .
C133 C 0.69588(14) 0.35017(10) 0.66296(8) 0.0376(4) Uani 1 1 d . . . . .
H133 H 0.681309 0.329335 0.682812 0.045 Uiso 1 1 calc R . . . .
C134 C 0.60152(13) 0.44017(9) 0.59606(8) 0.0333(4) Uani 1 1 d . . . . .
C135 C 0.45246(13) 0.45064(8) 0.58295(7) 0.0302(4) Uani 1 1 d . . . . .
C136 C 0.45949(14) 0.48443(10) 0.55426(8) 0.0360(4) Uani 1 1 d . . . . .
H136 H 0.512914 0.498866 0.549344 0.043 Uiso 1 1 calc R . . . .
C137 C 0.38619(15) 0.49716(10) 0.53240(8) 0.0396(5) Uani 1 1 d . . . . .
H137 H 0.392019 0.520312 0.513429 0.048 Uiso 1 1 calc R . . . .
C138 C 0.30685(14) 0.47622(10) 0.53849(8) 0.0382(4) Uani 1 1 d . . . . .
H138 H 0.259063 0.484818 0.523570 0.046 Uiso 1 1 calc R . . . .
C139 C 0.29754(13) 0.44147(9) 0.56751(7) 0.0333(4) Uani 1 1 d . . . . .
C140 C 0.37041(12) 0.42952(8) 0.59125(7) 0.0294(4) Uani 1 1 d . . . . .
C141 C 0.28925(13) 0.37760(8) 0.62725(7) 0.0317(4) Uani 1 1 d . . . . .
C142 C 0.21211(13) 0.38439(9) 0.60365(8) 0.0350(4) Uani 1 1 d . . . . .
H142 H 0.159569 0.367699 0.608246 0.042 Uiso 1 1 calc R . . . .
C143 C 0.21646(13) 0.41629(10) 0.57368(8) 0.0362(4) Uani 1 1 d . . . . .
C144 C 0.06376(16) 0.39661(16) 0.54765(12) 0.0603(7) Uani 1 1 d . . . . .
H14A H 0.053659 0.413712 0.582378 0.072 Uiso 1 1 calc R . . . .
H14B H 0.057140 0.353049 0.536427 0.072 Uiso 1 1 calc R . . . .
C145 C 0.00103(17) 0.40785(19) 0.51011(14) 0.0716(9) Uani 1 1 d D . . . .
H14C H 0.000632 0.381363 0.474579 0.086 Uiso 0.7080(19) 1 calc R . P A 1
H14D H 0.019582 0.449922 0.515044 0.086 Uiso 0.7080(19) 1 calc R . P A 1
H14E H 0.022509 0.403027 0.479274 0.086 Uiso 0.2920(19) 1 calc R . P A 2
H14F H -0.004166 0.449452 0.526475 0.086 Uiso 0.2920(19) 1 calc R . P A 2
C146 C -0.0899(3) 0.3956(3) 0.5186(3) 0.0817(15) Uani 0.7080(19) 1 d D U P A 1
H14G H -0.107359 0.353519 0.513734 0.098 Uiso 0.7080(19) 1 calc R . P A 1
H14H H -0.088191 0.421697 0.554442 0.098 Uiso 0.7080(19) 1 calc R . P A 1
C147 C -0.1579(3) 0.4061(3) 0.4829(2) 0.0853(14) Uani 0.7080(19) 1 d D U P A 1
H14I H -0.208990 0.407362 0.496635 0.102 Uiso 0.7080(19) 1 calc R . P A 1
H14J H -0.136476 0.445452 0.482674 0.102 Uiso 0.7080(19) 1 calc R . P A 1
C148 C -0.1811(5) 0.3576(3) 0.4289(2) 0.106(2) Uani 0.7080(19) 1 d D U P A 1
H14K H -0.199634 0.318042 0.429255 0.127 Uiso 0.7080(19) 1 calc R . P A 1
H14L H -0.130853 0.357906 0.414400 0.127 Uiso 0.7080(19) 1 calc R . P A 1
C149 C -0.2539(4) 0.3669(4) 0.3939(3) 0.0906(18) Uani 0.7080(19) 1 d D U P A 1
H14M H -0.264367 0.336711 0.358640 0.136 Uiso 0.7080(19) 1 calc GR . P A 1
H14N H -0.237070 0.407063 0.395113 0.136 Uiso 0.7080(19) 1 calc GR . P A 1
H14O H -0.305381 0.362837 0.406265 0.136 Uiso 0.7080(19) 1 calc GR . P A 1
C150 C 0.28177(13) 0.34260(9) 0.66007(8) 0.0348(4) Uani 1 1 d . . . . .
C151 C 0.36957(14) 0.32333(9) 0.72678(8) 0.0334(4) Uani 1 1 d . . . . .
C152 C 0.45510(14) 0.34054(8) 0.75740(8) 0.0328(4) Uani 1 1 d . . . . .
C153 C 0.47327(15) 0.31401(9) 0.79235(8) 0.0372(4) Uani 1 1 d . . . . .
C154 C 0.40608(16) 0.27280(10) 0.79730(9) 0.0433(5) Uani 1 1 d . . . . .
H154 H 0.417685 0.255633 0.820453 0.052 Uiso 1 1 calc R . . . .
C155 C 0.32506(16) 0.25822(11) 0.76856(10) 0.0451(5) Uani 1 1 d . . . . .
H155 H 0.281473 0.231271 0.772447 0.054 Uiso 1 1 calc R . . . .
C156 C 0.30533(15) 0.28310(10) 0.73277(9) 0.0396(4) Uani 1 1 d . . . . .
H156 H 0.249245 0.272455 0.713269 0.048 Uiso 1 1 calc R . . . .
C157 C 0.55978(16) 0.33163(9) 0.82121(8) 0.0402(5) Uani 1 1 d . . . . .
C158 C 0.62081(14) 0.37306(9) 0.81546(8) 0.0387(4) Uani 1 1 d . . . . .
H158 H 0.678084 0.383673 0.833141 0.046 Uiso 1 1 calc R . . . .
C159 C 0.59425(14) 0.39939(9) 0.78173(8) 0.0346(4) Uani 1 1 d . . . . .
C160 C 0.65552(18) 0.31880(12) 0.88657(10) 0.0515(6) Uani 1 1 d . . . . .
H16A H 0.677487 0.362675 0.907018 0.062 Uiso 1 1 calc R . . . .
H16B H 0.695998 0.303850 0.866223 0.062 Uiso 1 1 calc R . . . .
C161 C 0.64133(19) 0.28671(11) 0.92169(10) 0.0525(6) Uani 1 1 d . . . . .
H16C H 0.603030 0.304248 0.942718 0.063 Uiso 1 1 calc R . . . .
H16D H 0.612569 0.243895 0.899927 0.063 Uiso 1 1 calc R . . . .
C162 C 0.72192(19) 0.29059(12) 0.95758(10) 0.0547(6) Uani 1 1 d . . . . .
H16E H 0.753397 0.333161 0.977911 0.066 Uiso 1 1 calc R . . . .
H16F H 0.758412 0.269682 0.936975 0.066 Uiso 1 1 calc R . . . .
C163 C 0.70060(19) 0.26151(11) 0.99463(10) 0.0539(6) Uani 1 1 d . . . . .
H16G H 0.668298 0.285054 1.017015 0.065 Uiso 1 1 calc R . . . .
H16H H 0.663526 0.220535 0.973907 0.065 Uiso 1 1 calc R . . . .
C164 C 0.7769(2) 0.25752(14) 1.02853(11) 0.0628(7) Uani 1 1 d . . . . .
H16I H 0.809377 0.233493 1.006657 0.075 Uiso 1 1 calc R . . . .
H16J H 0.814249 0.298275 1.049879 0.075 Uiso 1 1 calc R . . . .
C165 C 0.7493(2) 0.22860(15) 1.06321(12) 0.0716(9) Uani 1 1 d . . . . .
H16K H 0.712602 0.188161 1.042126 0.107 Uiso 1 1 calc GR . . . .
H16L H 0.718454 0.252936 1.085538 0.107 Uiso 1 1 calc GR . . . .
H16M H 0.799080 0.226251 1.084110 0.107 Uiso 1 1 calc GR . . . .
C166 C 0.65720(13) 0.45063(9) 0.77903(8) 0.0353(4) Uani 1 1 d . . . . .
C167 C 0.65089(13) 0.52881(9) 0.74450(8) 0.0336(4) Uani 1 1 d . . . . .
C168 C 0.73609(14) 0.54817(10) 0.74564(9) 0.0421(5) Uani 1 1 d . . . . .
H168 H 0.777092 0.533469 0.759891 0.051 Uiso 1 1 calc R . . . .
C169 C 0.76084(15) 0.59014(11) 0.72522(10) 0.0479(5) Uani 1 1 d . . . . .
H169 H 0.818784 0.603537 0.726681 0.058 Uiso 1 1 calc R . . . .
C170 C 0.70209(15) 0.61213(10) 0.70310(10) 0.0455(5) Uani 1 1 d . . . . .
H170 H 0.720136 0.639260 0.689082 0.055 Uiso 1 1 calc R . . . .
C171 C 0.61425(13) 0.59337(9) 0.70173(8) 0.0353(4) Uani 1 1 d . . . . .
C172 C 0.58843(12) 0.55302(8) 0.72390(7) 0.0301(4) Uani 1 1 d . . . . .
C173 C 0.44759(12) 0.55550(8) 0.70598(7) 0.0281(4) Uani 1 1 d . . . . .
C174 C 0.46422(14) 0.59362(9) 0.68058(8) 0.0335(4) Uani 1 1 d . . . . .
H174 H 0.420487 0.606304 0.666327 0.040 Uiso 1 1 calc R . . . .
C175 C 0.54774(15) 0.61138(9) 0.67765(8) 0.0364(4) Uani 1 1 d . . . . .
C176 C 0.35696(12) 0.53505(8) 0.71024(7) 0.0280(4) Uani 1 1 d . . . . .
C177 C 0.28254(13) 0.47917(8) 0.75468(7) 0.0305(4) Uani 1 1 d . . . . .
C178 C 0.19845(13) 0.46812(9) 0.72963(8) 0.0352(4) Uani 1 1 d . . . . .
H178 H 0.185839 0.482075 0.704262 0.042 Uiso 1 1 calc R . . . .
C179 C 0.13123(14) 0.43570(10) 0.74228(9) 0.0406(5) Uani 1 1 d . . . . .
H179 H 0.074778 0.427940 0.724465 0.049 Uiso 1 1 calc R . . . .
C180 C 0.14668(14) 0.41545(10) 0.77985(9) 0.0410(5) Uani 1 1 d . . . . .
H180 H 0.101282 0.394467 0.787739 0.049 Uiso 1 1 calc R . . . .
C181 C 0.23203(15) 0.42659(9) 0.80662(8) 0.0362(4) Uani 1 1 d . . . . .
C182 C 0.30137(13) 0.45844(8) 0.79428(7) 0.0311(4) Uani 1 1 d . . . . .
C183 C 0.40226(14) 0.45360(9) 0.85618(8) 0.0352(4) Uani 1 1 d . . . . .
C184 C 0.33866(16) 0.42125(9) 0.87137(8) 0.0400(5) Uani 1 1 d . . . . .
H184 H 0.354075 0.408247 0.897042 0.048 Uiso 1 1 calc R . . . .
C185 C 0.25455(15) 0.40947(9) 0.84782(8) 0.0393(5) Uani 1 1 d . . . . .
C186 C 0.2008(6) 0.3852(5) 0.9144(3) 0.087(3) Uani 0.7080(19) 1 d D U P A 1
H18A H 0.236760 0.424849 0.939923 0.105 Uiso 0.7080(19) 1 calc R . P A 1
H18B H 0.228134 0.353802 0.915809 0.105 Uiso 0.7080(19) 1 calc R . P A 1
C187 C 0.1122(5) 0.3742(3) 0.9245(4) 0.0558(15) Uani 0.7080(19) 1 d D U P A 1
H18C H 0.119525 0.382112 0.960973 0.067 Uiso 0.7080(19) 1 calc R . P A 1
H18D H 0.083911 0.331024 0.904187 0.067 Uiso 0.7080(19) 1 calc R . P A 1
C188 C 0.0503(2) 0.41017(16) 0.91328(14) 0.0514(8) Uani 0.7080(19) 1 d D U P A
1
H18E H 0.041970 0.402723 0.876889 0.062 Uiso 0.7080(19) 1 calc R . P A 1
H18F H -0.005018 0.394768 0.918660 0.062 Uiso 0.7080(19) 1 calc R . P A 1
C189 C 0.0806(2) 0.47833(17) 0.94662(15) 0.0529(8) Uani 0.7080(19) 1 d D U P A
1
H18G H 0.136902 0.493594 0.942286 0.063 Uiso 0.7080(19) 1 calc R . P A 1
H18H H 0.086712 0.485971 0.982966 0.063 Uiso 0.7080(19) 1 calc R . P A 1
C190 C 0.0203(4) 0.5136(3) 0.9336(3) 0.0582(14) Uani 0.7080(19) 1 d D U P A 1
H19A H -0.035910 0.498761 0.938310 0.070 Uiso 0.7080(19) 1 calc R . P A 1
H19B H 0.013835 0.505902 0.897248 0.070 Uiso 0.7080(19) 1 calc R . P A 1
C191 C 0.0529(7) 0.5825(3) 0.9677(4) 0.0694(18) Uani 0.7080(19) 1 d D U P A 1
H19C H 0.053095 0.590706 1.003285 0.104 Uiso 0.7080(19) 1 calc GR . P A 1
H19D H 0.015736 0.603184 0.955928 0.104 Uiso 0.7080(19) 1 calc GR . P A 1
H19E H 0.110227 0.596853 0.965128 0.104 Uiso 0.7080(19) 1 calc GR . P A 1
C192 C 0.49458(15) 0.47027(9) 0.88470(8) 0.0374(4) Uani 1 1 d . . . . .
C193 C 0.63433(14) 0.53972(9) 0.89522(8) 0.0382(4) Uani 1 1 d . . . . .
C194 C 0.69017(16) 0.51763(10) 0.91948(9) 0.0451(5) Uani 1 1 d . . . . .
H194 H 0.669251 0.486831 0.929180 0.054 Uiso 1 1 calc R . . . .
C195 C 0.77943(17) 0.54223(11) 0.92945(10) 0.0525(6) Uani 1 1 d . . . . .
H195 H 0.816743 0.526786 0.945595 0.063 Uiso 1 1 calc R . . . .
C196 C 0.81322(15) 0.58752(11) 0.91648(10) 0.0492(6) Uani 1 1 d . . . . .
H196 H 0.872512 0.601735 0.922600 0.059 Uiso 1 1 calc R . . . .
C197 C 0.75683(14) 0.61303(10) 0.89338(9) 0.0416(5) Uani 1 1 d . . . . .
C198 C 0.66732(14) 0.58962(9) 0.88350(8) 0.0370(4) Uani 1 1 d . . . . .
C199 C 0.78475(14) 0.66017(10) 0.87782(9) 0.0426(5) Uani 1 1 d . . . . .
C200 C 0.72533(14) 0.68260(9) 0.85613(9) 0.0390(4) Uani 1 1 d . . . . .
H200 H 0.742688 0.713542 0.845894 0.047 Uiso 1 1 calc R . . . .
C201 C 0.63748(13) 0.65694(9) 0.85006(8) 0.0355(4) Uani 1 1 d . . . . .
C202 C 0.57001(13) 0.68197(8) 0.82848(8) 0.0327(4) Uani 1 1 d . . . . .
C203 C 0.90272(16) 0.71934(12) 0.86305(11) 0.0529(6) Uani 1 1 d . . . . .
H20A H 0.886620 0.757582 0.877624 0.063 Uiso 1 1 calc R . . . .
H20B H 0.878150 0.699653 0.825714 0.063 Uiso 1 1 calc R . . . .
C204 C 1.00061(16) 0.73146(12) 0.87415(11) 0.0555(6) Uani 1 1 d . . . . .
H20C H 1.025329 0.759338 0.910557 0.067 Uiso 1 1 calc R . . . .
H20D H 1.016259 0.693370 0.867810 0.067 Uiso 1 1 calc R . . . .
C205 C 1.03724(19) 0.75889(14) 0.83999(12) 0.0614(7) Uani 1 1 d . . . . .
H20E H 1.094706 0.753337 0.839578 0.074 Uiso 1 1 calc R . . . .
H20F H 1.002276 0.735979 0.804593 0.074 Uiso 1 1 calc R . . . .
C206 C 1.04220(17) 0.82569(14) 0.85600(11) 0.0587(6) Uani 1 1 d . . . . .
H20G H 0.988786 0.833306 0.864880 0.070 Uiso 1 1 calc R . . . .
H20H H 1.047322 0.834886 0.826409 0.070 Uiso 1 1 calc R . . . .
C207 C 1.11689(18) 0.86915(13) 0.90213(11) 0.0559(6) Uani 1 1 d . . . . .
H20I H 1.114068 0.858494 0.931177 0.067 Uiso 1 1 calc R . . . .
H20J H 1.170625 0.863765 0.892538 0.067 Uiso 1 1 calc R . . . .
C208 C 1.1166(2) 0.93551(14) 0.91942(12) 0.0678(8) Uani 1 1 d . . . . .
H20K H 1.114605 0.945515 0.890142 0.102 Uiso 1 1 calc GR . . . .
H20L H 1.167967 0.960927 0.945909 0.102 Uiso 1 1 calc GR . . . .
H20M H 1.067162 0.942299 0.933206 0.102 Uiso 1 1 calc GR . . . .
C209 C 0.41167(12) 0.66846(8) 0.81899(7) 0.0303(4) Uani 1 1 d . . . . .
C210 C 0.39295(14) 0.69660(9) 0.78717(8) 0.0364(4) Uani 1 1 d . . . . .
H210 H 0.436431 0.714962 0.776151 0.044 Uiso 1 1 calc R . . . .
C211 C 0.30690(15) 0.69731(10) 0.77140(9) 0.0428(5) Uani 1 1 d . . . . .
H211 H 0.294668 0.717110 0.750445 0.051 Uiso 1 1 calc R . . . .
C212 C 0.24111(14) 0.66984(10) 0.78596(9) 0.0411(5) Uani 1 1 d . . . . .
H212 H 0.184793 0.669678 0.773862 0.049 Uiso 1 1 calc R . . . .
C213 C 0.25889(13) 0.64172(9) 0.81939(8) 0.0333(4) Uani 1 1 d . . . . .
C214 C 0.34516(12) 0.64230(8) 0.83761(7) 0.0291(4) Uani 1 1 d . . . . .
C215 C 0.30768(13) 0.59619(8) 0.88971(7) 0.0313(4) Uani 1 1 d . . . . .
C216 C 0.21954(13) 0.58953(9) 0.87217(8) 0.0343(4) Uani 1 1 d . . . . .
H216 H 0.178656 0.570397 0.884253 0.041 Uiso 1 1 calc R . . . .
C217 C 0.19534(13) 0.61187(9) 0.83690(8) 0.0359(4) Uani 1 1 d . . . . .
C218 C 0.04559(14) 0.57003(11) 0.82643(10) 0.0455(5) Uani 1 1 d . . . . .
H21A H 0.042311 0.589624 0.862504 0.055 Uiso 1 1 calc R . . . .
H21B H 0.058109 0.531007 0.820249 0.055 Uiso 1 1 calc R . . . .
C219 C -0.03882(15) 0.56002(12) 0.79076(10) 0.0502(6) Uani 1 1 d . . . . .
H21C H -0.044489 0.599282 0.792332 0.060 Uiso 1 1 calc R . . . .
H21D H -0.085021 0.544445 0.803805 0.060 Uiso 1 1 calc R . . . .
C220 C -0.05045(16) 0.51648(14) 0.73425(10) 0.0585(7) Uani 1 1 d D U . . .
H22A H -0.109953 0.505860 0.715581 0.070 Uiso 0.7080(19) 1 calc R . P A 1
H22B H -0.035645 0.479188 0.732049 0.070 Uiso 0.7080(19) 1 calc R . P A 1
H22C H -0.060234 0.476069 0.733653 0.070 Uiso 0.2920(19) 1 calc R . P A 2
H22D H -0.104666 0.517941 0.716164 0.070 Uiso 0.2920(19) 1 calc R . P A 2
C221 C 0.0098(3) 0.5488(3) 0.70938(18) 0.0873(18) Uani 0.7080(19) 1 d D U P A 1
H22E H -0.004215 0.587107 0.714163 0.105 Uiso 0.7080(19) 1 calc R . P A 1
H22F H 0.068596 0.559032 0.729020 0.105 Uiso 0.7080(19) 1 calc R . P A 1
C222 C 0.0072(4) 0.5148(3) 0.65323(19) 0.0895(15) Uani 0.7080(19) 1 d D U P A 1
H22G H -0.050374 0.505963 0.632489 0.107 Uiso 0.7080(19) 1 calc R . P A 1
H22H H 0.020952 0.476226 0.647345 0.107 Uiso 0.7080(19) 1 calc R . P A 1
C223 C 0.0714(4) 0.5524(4) 0.6362(3) 0.098(2) Uani 0.7080(19) 1 d D U P A 1
H22I H 0.070041 0.529431 0.600172 0.147 Uiso 0.7080(19) 1 calc GR . P A 1
H22J H 0.128240 0.561593 0.657088 0.147 Uiso 0.7080(19) 1 calc GR . P A 1
H22K H 0.056345 0.589880 0.640773 0.147 Uiso 0.7080(19) 1 calc GR . P A 1
C224 C 0.33104(14) 0.57589(9) 0.93206(8) 0.0351(4) Uani 1 1 d . . . . .
C225 C 0.43938(17) 0.56575(11) 0.98894(9) 0.0453(5) Uani 1 1 d . . . . .
H22L H 0.407515 0.524587 0.979500 0.068 Uiso 1 1 calc GR . . . .
H22M H 0.426975 0.593035 1.020082 0.068 Uiso 1 1 calc GR . . . .
H22N H 0.499836 0.568269 0.995066 0.068 Uiso 1 1 calc GR . . . .
C226 C 0.51146(19) 0.65816(11) 0.62121(9) 0.0533(6) Uani 1 1 d D . . . .
H22O H 0.489386 0.690930 0.642808 0.064 Uiso 0.7080(19) 1 calc R . P A 1
H22P H 0.463936 0.622360 0.600140 0.064 Uiso 0.7080(19) 1 calc R . P A 1
H22Q H 0.488396 0.687258 0.646206 0.064 Uiso 0.2920(19) 1 calc R . P A 2
H22R H 0.465501 0.620692 0.603650 0.064 Uiso 0.2920(19) 1 calc R . P A 2
C227 C 0.5632(2) 0.67809(16) 0.58687(13) 0.0400(7) Uani 0.7080(19) 1 d D U P A
1
H22S H 0.612528 0.712148 0.608829 0.048 Uiso 0.7080(19) 1 calc R . P A 1
H22T H 0.583971 0.644473 0.565369 0.048 Uiso 0.7080(19) 1 calc R . P A 1
C228 C 0.5058(2) 0.69700(15) 0.55237(13) 0.0443(7) Uani 0.7080(19) 1 d D U P A
1
H22U H 0.486207 0.731010 0.574308 0.053 Uiso 0.7080(19) 1 calc R . P A 1
H22V H 0.455587 0.663149 0.531679 0.053 Uiso 0.7080(19) 1 calc R . P A 1
C229 C 0.5513(2) 0.71578(14) 0.51583(12) 0.0477(8) Uani 0.7080(19) 1 d D U P A
1
H22W H 0.601864 0.749380 0.536456 0.057 Uiso 0.7080(19) 1 calc R . P A 1
H22X H 0.570349 0.681642 0.493578 0.057 Uiso 0.7080(19) 1 calc R . P A 1
C230 C 0.4939(3) 0.73523(16) 0.48193(13) 0.0547(9) Uani 0.7080(19) 1 d D U P A
1
H23A H 0.477768 0.770986 0.504090 0.066 Uiso 0.7080(19) 1 calc R . P A 1
H23B H 0.441693 0.702594 0.462874 0.066 Uiso 0.7080(19) 1 calc R . P A 1
C231 C 0.5378(3) 0.75017(19) 0.44323(15) 0.0687(12) Uani 0.7080(19) 1 d D U P A
1
H23C H 0.499135 0.761866 0.422508 0.103 Uiso 0.7080(19) 1 calc GR . P A 1
H23D H 0.553314 0.714760 0.420913 0.103 Uiso 0.7080(19) 1 calc GR . P A 1
H23E H 0.588689 0.783261 0.461937 0.103 Uiso 0.7080(19) 1 calc GR . P A 1
C42A C 0.2862(11) 1.1907(9) 0.5557(8) 0.128(5) Uani 0.2920(19) 1 d D U P A 2
H42C H 0.310685 1.160157 0.533225 0.154 Uiso 0.2920(19) 1 calc R . P A 2
H42D H 0.332112 1.223424 0.583077 0.154 Uiso 0.2920(19) 1 calc R . P A 2
C43A C 0.2298(12) 1.2151(9) 0.5245(7) 0.122(4) Uani 0.2920(19) 1 d D U P A 2
H43C H 0.186346 1.182112 0.495726 0.146 Uiso 0.2920(19) 1 calc R . P A 2
H43D H 0.202316 1.243566 0.546628 0.146 Uiso 0.2920(19) 1 calc R . P A 2
C44A C 0.2972(12) 1.2471(9) 0.5054(8) 0.130(6) Uani 0.2920(19) 1 d D U P A 2
H44C H 0.325642 1.218154 0.484770 0.156 Uiso 0.2920(19) 1 calc R . P A 2
H44D H 0.340262 1.279535 0.534842 0.156 Uiso 0.2920(19) 1 calc R . P A 2
C45A C 0.2518(19) 1.2740(11) 0.4719(9) 0.155(7) Uani 0.2920(19) 1 d D U P A 2
H45D H 0.192747 1.251016 0.457391 0.232 Uiso 0.2920(19) 1 calc GR . P A 2
H45E H 0.279852 1.271938 0.444274 0.232 Uiso 0.2920(19) 1 calc GR . P A 2
H45F H 0.254607 1.315957 0.493315 0.232 Uiso 0.2920(19) 1 calc GR . P A 2
C41A C 0.2206(11) 1.1630(8) 0.5777(7) 0.091(4) Uani 0.2920(19) 1 d D U P A 2
H41C H 0.174573 1.131974 0.549129 0.109 Uiso 0.2920(19) 1 calc R . P A 2
H41D H 0.195908 1.194550 0.598518 0.109 Uiso 0.2920(19) 1 calc R . P A 2
O14A O 0.8737(5) 0.8795(4) 0.6803(3) 0.0515(17) Uani 0.2920(19) 1 d . U P A 2
C91A C 0.9370(6) 0.9171(6) 0.6683(4) 0.053(2) Uani 0.2920(19) 1 d D U P A 2
H91C H 0.920793 0.954444 0.672123 0.063 Uiso 0.2920(19) 1 calc R . P A 2
H91D H 0.940187 0.895665 0.632414 0.063 Uiso 0.2920(19) 1 calc R . P A 2
C92A C 1.0231(6) 0.9325(5) 0.7042(4) 0.061(3) Uani 0.2920(19) 1 d D U P A 2
H92C H 1.068231 0.943996 0.688459 0.073 Uiso 0.2920(19) 1 calc R . P A 2
H92D H 1.030690 0.896866 0.709363 0.073 Uiso 0.2920(19) 1 calc R . P A 2
C93A C 1.0304(7) 0.9850(6) 0.7565(4) 0.066(3) Uani 0.2920(19) 1 d D U P A 2
H93C H 1.088620 0.995397 0.776949 0.079 Uiso 0.2920(19) 1 calc R . P A 2
H93D H 1.024132 1.019984 0.749844 0.079 Uiso 0.2920(19) 1 calc R . P A 2
C94A C 0.9710(8) 0.9782(7) 0.7901(5) 0.083(3) Uani 0.2920(19) 1 d D U P A 2
H94C H 0.912501 0.972302 0.772130 0.100 Uiso 0.2920(19) 1 calc R . P A 2
H94D H 0.985729 1.015639 0.822062 0.100 Uiso 0.2920(19) 1 calc R . P A 2
C95A C 0.9754(11) 0.9251(7) 0.8036(7) 0.113(4) Uani 0.2920(19) 1 d D U P A 2
H95C H 1.033309 0.925399 0.817955 0.135 Uiso 0.2920(19) 1 calc R . P A 2
H95D H 0.945249 0.885511 0.775318 0.135 Uiso 0.2920(19) 1 calc R . P A 2
C96A C 0.9239(14) 0.9495(12) 0.8453(8) 0.135(8) Uani 0.2920(19) 1 d D U P A 2
H96D H 0.864208 0.927935 0.831134 0.202 Uiso 0.2920(19) 1 calc GR . P A 2
H96E H 0.930159 0.992433 0.855272 0.202 Uiso 0.2920(19) 1 calc GR . P A 2
H96F H 0.945551 0.943337 0.875344 0.202 Uiso 0.2920(19) 1 calc GR . P A 2
C1A C 0.5207(8) 0.6817(5) 0.5805(4) 0.060(3) Uani 0.2920(19) 1 d D U P A 2
H1AA H 0.538036 0.651210 0.553017 0.072 Uiso 0.2920(19) 1 calc R . P A 2
H1AB H 0.568607 0.717996 0.596373 0.072 Uiso 0.2920(19) 1 calc R . P A 2
C1B C 0.4461(8) 0.6982(6) 0.5535(4) 0.073(3) Uani 0.2920(19) 1 d D U P A 2
H1BA H 0.399918 0.661518 0.532590 0.088 Uiso 0.2920(19) 1 calc R . P A 2
H1BB H 0.423821 0.726381 0.579814 0.088 Uiso 0.2920(19) 1 calc R . P A 2
C1C C 0.4763(7) 0.7275(5) 0.5189(4) 0.078(3) Uani 0.2920(19) 1 d D U P A 2
H1CA H 0.495229 0.698575 0.491235 0.093 Uiso 0.2920(19) 1 calc R . P A 2
H1CB H 0.524594 0.763017 0.539354 0.093 Uiso 0.2920(19) 1 calc R . P A 2
C1D C 0.4025(8) 0.7468(5) 0.4955(5) 0.088(3) Uani 0.2920(19) 1 d D U P A 2
H1DA H 0.356653 0.710126 0.473836 0.106 Uiso 0.2920(19) 1 calc R . P A 2
H1DB H 0.422844 0.763766 0.472586 0.106 Uiso 0.2920(19) 1 calc R . P A 2
C1E C 0.3632(7) 0.7930(5) 0.5326(4) 0.073(3) Uani 0.2920(19) 1 d D U P A 2
H1EA H 0.332026 0.810848 0.513901 0.110 Uiso 0.2920(19) 1 calc GR . P A 2
H1EB H 0.408257 0.824592 0.560610 0.110 Uiso 0.2920(19) 1 calc GR . P A 2
H1EC H 0.324757 0.772513 0.546560 0.110 Uiso 0.2920(19) 1 calc GR . P A 2
C1F C 0.0088(4) 0.5167(3) 0.6993(3) 0.0255(13) Uani 0.2920(19) 1 d D U P A 2
H1FA H -0.012624 0.480669 0.666255 0.031 Uiso 0.2920(19) 1 calc R . P A 2
H1FB H 0.065612 0.516729 0.715279 0.031 Uiso 0.2920(19) 1 calc R . P A 2
C1G C 0.0126(4) 0.5759(3) 0.6907(3) 0.0316(14) Uani 0.2920(19) 1 d D U P A 2
H1GA H -0.043896 0.573823 0.672589 0.038 Uiso 0.2920(19) 1 calc R . P A 2
H1GB H 0.028197 0.611142 0.724328 0.038 Uiso 0.2920(19) 1 calc R . P A 2
C1H C 0.0763(7) 0.5840(4) 0.6598(3) 0.050(2) Uani 0.2920(19) 1 d D U P A 2
H1HA H 0.054124 0.554784 0.624046 0.075 Uiso 0.2920(19) 1 calc GR . P A 2
H1HB H 0.129373 0.577773 0.673661 0.075 Uiso 0.2920(19) 1 calc GR . P A 2
H1HC H 0.086423 0.624677 0.661844 0.075 Uiso 0.2920(19) 1 calc GR . P A 2
C1I C -0.0888(5) 0.3621(5) 0.4941(4) 0.058(2) Uani 0.2920(19) 1 d D U P A 2
H1IA H -0.084604 0.320359 0.477231 0.069 Uiso 0.2920(19) 1 calc R . P A 2
H1IB H -0.111367 0.366928 0.524561 0.069 Uiso 0.2920(19) 1 calc R . P A 2
C1J C -0.1476(6) 0.3767(6) 0.4564(4) 0.068(3) Uani 0.2920(19) 1 d D U P A 2
H1JA H -0.142849 0.420284 0.471475 0.081 Uiso 0.2920(19) 1 calc R . P A 2
H1JB H -0.128871 0.366013 0.424144 0.081 Uiso 0.2920(19) 1 calc R . P A 2
C1K C -0.2415(6) 0.3421(6) 0.4445(5) 0.082(3) Uani 0.2920(19) 1 d D U P A 2
H1KA H -0.245200 0.299227 0.435724 0.098 Uiso 0.2920(19) 1 calc R . P A 2
H1KB H -0.263821 0.358362 0.475291 0.098 Uiso 0.2920(19) 1 calc R . P A 2
C1L C -0.2959(10) 0.3475(9) 0.3995(6) 0.106(6) Uani 0.2920(19) 1 d D U P A 2
H1LA H -0.269906 0.336039 0.370288 0.159 Uiso 0.2920(19) 1 calc GR . P A 2
H1LB H -0.299500 0.389036 0.410101 0.159 Uiso 0.2920(19) 1 calc GR . P A 2
H1LC H -0.352628 0.320937 0.389691 0.159 Uiso 0.2920(19) 1 calc GR . P A 2
C1M C 0.1988(7) 0.3883(5) 0.9127(3) 0.025(2) Uani 0.2920(19) 1 d D U P A 2
H1MA H 0.230999 0.429651 0.936954 0.030 Uiso 0.2920(19) 1 calc R . P A 2
H1MB H 0.231486 0.360380 0.916498 0.030 Uiso 0.2920(19) 1 calc R . P A 2
C1N C 0.1117(13) 0.3734(7) 0.9249(12) 0.082(5) Uani 0.2920(19) 1 d D U P A 2
H1NA H 0.114123 0.357114 0.950777 0.098 Uiso 0.2920(19) 1 calc R . P A 2
H1NB H 0.067103 0.345811 0.893935 0.098 Uiso 0.2920(19) 1 calc R . P A 2
C1O C 0.1015(7) 0.4387(4) 0.9466(4) 0.060(2) Uani 0.2920(19) 1 d D U P A 2
H1OA H 0.157132 0.467187 0.966056 0.072 Uiso 0.2920(19) 1 calc R . P A 2
H1OB H 0.063811 0.442879 0.970341 0.072 Uiso 0.2920(19) 1 calc R . P A 2
C1P C 0.0641(7) 0.4549(4) 0.9029(4) 0.062(2) Uani 0.2920(19) 1 d D U P A 2
H1PA H 0.110862 0.475076 0.893072 0.075 Uiso 0.2920(19) 1 calc R . P A 2
H1PB H 0.032402 0.417506 0.872629 0.075 Uiso 0.2920(19) 1 calc R . P A 2
C1Q C 0.0045(11) 0.4966(7) 0.9192(8) 0.073(4) Uani 0.2920(19) 1 d D U P A 2
H1QA H -0.040530 0.477168 0.930754 0.088 Uiso 0.2920(19) 1 calc R . P A 2
H1QB H -0.022758 0.501263 0.889042 0.088 Uiso 0.2920(19) 1 calc R . P A 2
C1R C 0.0508(16) 0.5601(7) 0.9629(9) 0.070(5) Uani 0.2920(19) 1 d D U P A 2
H1RA H 0.079861 0.555832 0.992419 0.105 Uiso 0.2920(19) 1 calc GR . P A 2
H1RB H 0.009524 0.583190 0.972936 0.105 Uiso 0.2920(19) 1 calc GR . P A 2
H1RC H 0.091985 0.581089 0.950700 0.105 Uiso 0.2920(19) 1 calc GR . P A 2
C1S C 0.9230(9) 1.1092(8) 0.9463(6) 0.081(4) Uani 0.2920(19) 1 d D U P A 2
H1SA H 0.933360 1.153264 0.959740 0.097 Uiso 0.2920(19) 1 calc R . P A 2
H1SB H 0.931899 1.093745 0.911199 0.097 Uiso 0.2920(19) 1 calc R . P A 2
C1T C 0.9857(7) 1.0935(7) 0.9806(5) 0.070(2) Uani 0.2920(19) 1 d D U P A 2
H1TA H 0.991859 1.120768 1.016849 0.084 Uiso 0.2920(19) 1 calc R . P A 2
H1TB H 0.962191 1.052014 0.976014 0.084 Uiso 0.2920(19) 1 calc R . P A 2
C1U C 1.0737(7) 1.0985(7) 0.9685(5) 0.089(3) Uani 0.2920(19) 1 d D U P A 2
H1UA H 1.079676 1.124381 0.950216 0.107 Uiso 0.2920(19) 1 calc R . P A 2
H1UB H 1.075830 1.058126 0.944823 0.107 Uiso 0.2920(19) 1 calc R . P A 2
C1V C 1.1514(9) 1.1241(8) 1.0154(5) 0.108(4) Uani 0.2920(19) 1 d D U P A 2
H1VA H 1.202107 1.117110 1.002292 0.129 Uiso 0.2920(19) 1 calc R . P A 2
H1VB H 1.159932 1.168012 1.033204 0.129 Uiso 0.2920(19) 1 calc R . P A 2
C1W C 1.1459(11) 1.0983(9) 1.0545(7) 0.109(4) Uani 0.2920(19) 1 d D U P A 2
H1WA H 1.132662 1.053968 1.037368 0.131 Uiso 0.2920(19) 1 calc R . P A 2
H1WB H 1.100889 1.109761 1.072078 0.131 Uiso 0.2920(19) 1 calc R . P A 2
C54A C 1.2336(13) 1.1244(10) 1.0940(10) 0.082(6) Uani 0.2920(19) 1 d D U P A 2
H54D H 1.241761 1.096807 1.109488 0.123 Uiso 0.2920(19) 1 calc GR . P A 2
H54E H 1.235161 1.163435 1.120766 0.123 Uiso 0.2920(19) 1 calc GR . P A 2
H54F H 1.278483 1.129096 1.076525 0.123 Uiso 0.2920(19) 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C19 1.224(2) . ?
O2 C26 1.349(2) . ?
O2 C105 1.466(4) . ?
O2 C1S 1.306(15) . ?
O3 C29 1.221(3) . ?
O4 C36 1.351(2) . ?
O4 C40 1.429(3) . ?
O5 C39 1.224(2) . ?
O6 C51 1.346(2) . ?
O6 C110 1.442(2) . ?
O7 C55 1.218(2) . ?
O8 C64 1.348(2) . ?
O8 C99 1.441(3) . ?
O9 C65 1.225(2) . ?
O10 C74 1.359(2) . ?
O10 C75 1.444(3) . ?
O11 C81 1.219(3) . ?
O12 C97 1.329(3) . ?
O12 C98 1.442(3) . ?
O13 C97 1.203(3) . ?
O14 C90 1.378(3) . ?
O14 C91 1.443(4) . ?
N1 C1 1.420(3) . ?
N1 C7 1.417(3) . ?
N1 C13 1.425(3) . ?
N2 C19 1.359(3) . ?
N2 C20 1.410(3) . ?
N3 C21 1.365(2) . ?
N3 C28 1.321(3) . ?
N4 C29 1.351(3) . ?
N4 C30 1.395(2) . ?
N5 C35 1.359(3) . ?
N5 C38 1.325(3) . ?
N6 C39 1.361(2) . ?
N6 C46 1.397(2) . ?
N7 C53 1.322(2) . ?
N7 C232 1.362(2) . ?
N8 C55 1.360(2) . ?
N8 C56 1.393(2) . ?
N9 C61 1.364(2) . ?
N9 C62 1.321(2) . ?
N10 C65 1.351(3) . ?
N10 C66 1.400(2) . ?
N11 C71 1.366(2) . ?
N11 C72 1.312(3) . ?
N12 C81 1.355(3) . ?
N12 C82 1.397(2) . ?
N13 C87 1.362(3) . ?
N13 C88 1.317(3) . ?
C1 C2 1.387(3) . ?
C1 C6 1.400(3) . ?
C2 C3 1.386(4) . ?
C3 C4 1.380(4) . ?
C4 C5 1.368(5) . ?
C5 C6 1.387(4) . ?
C7 C8 1.397(3) . ?
C7 C12 1.397(3) . ?
C8 C9 1.387(3) . ?
C9 C10 1.387(4) . ?
C10 C11 1.381(4) . ?
C11 C12 1.391(4) . ?
C13 C14 1.386(3) . ?
C13 C18 1.387(3) . ?
C14 C15 1.390(3) . ?
C15 C16 1.387(3) . ?
C16 C17 1.388(3) . ?
C16 C19 1.503(3) . ?
C17 C18 1.380(3) . ?
C20 C21 1.429(3) . ?
C20 C25 1.373(3) . ?
C21 C22 1.418(3) . ?
C22 C23 1.407(3) . ?
C22 C26 1.423(3) . ?
C23 C24 1.357(4) . ?
C24 C25 1.417(3) . ?
C26 C27 1.369(3) . ?
C27 C28 1.405(3) . ?
C28 C29 1.508(3) . ?
C30 C31 1.376(3) . ?
C30 C35 1.427(3) . ?
C31 C32 1.411(3) . ?
C32 C33 1.354(4) . ?
C33 C34 1.414(3) . ?
C34 C35 1.417(3) . ?
C34 C36 1.423(3) . ?
C36 C37 1.369(3) . ?
C37 C38 1.408(3) . ?
C38 C39 1.512(3) . ?
C40 C41 1.520(4) . ?
C40 C41A 1.512(9) . ?
C41 C42 1.539(4) . ?
C42 C43 1.532(3) . ?
C43 C44 1.518(4) . ?
C44 C45 1.507(4) . ?
C46 C47 1.374(3) . ?
C46 C232 1.435(2) . ?
C47 C48 1.407(3) . ?
C48 C49 1.371(3) . ?
C49 C50 1.414(3) . ?
C50 C51 1.426(3) . ?
C50 C232 1.409(3) . ?
C51 C52 1.376(3) . ?
C52 C53 1.408(3) . ?
C53 C55 1.513(3) . ?
C54 C109 1.537(6) . ?
C56 C57 1.379(3) . ?
C56 C61 1.432(3) . ?
C57 C58 1.410(3) . ?
C58 C59 1.366(3) . ?
C59 C60 1.413(3) . ?
C60 C61 1.413(3) . ?
C60 C64 1.427(3) . ?
C62 C63 1.405(3) . ?
C62 C65 1.516(3) . ?
C63 C64 1.369(3) . ?
C66 C67 1.377(3) . ?
C66 C71 1.424(3) . ?
C67 C68 1.411(3) . ?
C68 C69 1.365(3) . ?
C69 C70 1.418(3) . ?
C70 C71 1.417(3) . ?
C70 C74 1.422(3) . ?
C72 C73 1.408(3) . ?
C72 C81 1.513(3) . ?
C73 C74 1.371(3) . ?
C75 C76 1.506(3) . ?
C76 C77 1.511(3) . ?
C77 C78 1.525(3) . ?
C78 C79 1.521(4) . ?
C79 C80 1.512(4) . ?
C82 C83 1.374(3) . ?
C82 C87 1.431(3) . ?
C83 C84 1.415(3) . ?
C84 C85 1.353(4) . ?
C85 C86 1.409(3) . ?
C86 C87 1.420(3) . ?
C86 C90 1.418(3) . ?
C88 C89 1.411(3) . ?
C88 C97 1.499(3) . ?
C89 C90 1.367(3) . ?
C90 O14A 1.375(8) . ?
C91 C92 1.500(5) . ?
C92 C93 1.520(5) . ?
C93 C94 1.508(5) . ?
C94 C95 1.532(4) . ?
C95 C96 1.542(5) . ?
C99 C100 1.508(4) . ?
C100 C101 1.522(4) . ?
C101 C102 1.515(4) . ?
C102 C103 1.528(5) . ?
C103 C104 1.523(6) . ?
C105 C106 1.504(4) . ?
C106 C107 1.503(5) . ?
C107 C108 1.540(4) . ?
C108 C109 1.488(5) . ?
C110 C111 1.509(3) . ?
C111 C112 1.528(3) . ?
C112 C113 1.511(3) . ?
C113 C114 1.530(4) . ?
C114 C115 1.497(4) . ?
O15 C175 1.347(2) . ?
O15 C226 1.433(3) . ?
O16 C202 1.220(2) . ?
O17 C217 1.354(2) . ?
O17 C218 1.443(3) . ?
O18 C224 1.327(3) . ?
O18 C225 1.452(2) . ?
O19 C224 1.199(3) . ?
O20 C176 1.220(2) . ?
O21 C199 1.358(3) . ?
O21 C203 1.435(3) . ?
O22 C185 1.355(3) . ?
O22 C186 1.494(8) . ?
O22 C1M 1.418(8) . ?
O23 C150 1.222(3) . ?
O24 C143 1.350(2) . ?
O24 C144 1.434(3) . ?
O25 C192 1.224(2) . ?
O26 C157 1.348(2) . ?
O26 C160 1.429(3) . ?
O27 C166 1.225(3) . ?
O28 C134 1.219(2) . ?
N14 C116 1.425(3) . ?
N14 C122 1.423(3) . ?
N14 C128 1.416(3) . ?
N15 C134 1.363(3) . ?
N15 C135 1.402(2) . ?
N16 C140 1.368(2) . ?
N16 C141 1.328(3) . ?
N17 C150 1.351(3) . ?
N17 C151 1.399(2) . ?
N18 C152 1.368(3) . ?
N18 C159 1.321(3) . ?
N19 C192 1.354(3) . ?
N19 C193 1.388(3) . ?
N20 C198 1.366(3) . ?
N20 C201 1.311(3) . ?
N21 C202 1.351(3) . ?
N21 C209 1.394(2) . ?
N22 C214 1.365(2) . ?
N22 C215 1.319(3) . ?
N23 C182 1.360(3) . ?
N23 C183 1.325(2) . ?
N24 C176 1.361(2) . ?
N24 C177 1.394(2) . ?
N25 C172 1.360(2) . ?
N25 C173 1.321(2) . ?
N26 C166 1.361(3) . ?
N26 C167 1.388(3) . ?
C116 C117 1.388(3) . ?
C116 C121 1.392(3) . ?
C117 C118 1.394(4) . ?
C118 C119 1.378(5) . ?
C119 C120 1.378(4) . ?
C120 C121 1.383(4) . ?
C122 C123 1.397(3) . ?
C122 C127 1.389(3) . ?
C123 C124 1.383(3) . ?
C124 C125 1.378(4) . ?
C125 C126 1.384(4) . ?
C126 C127 1.387(3) . ?
C128 C129 1.391(3) . ?
C128 C133 1.392(3) . ?
C129 C130 1.378(3) . ?
C130 C131 1.396(3) . ?
C131 C132 1.391(3) . ?
C131 C134 1.496(3) . ?
C132 C133 1.385(3) . ?
C135 C136 1.380(3) . ?
C135 C140 1.431(3) . ?
C136 C137 1.408(3) . ?
C137 C138 1.363(3) . ?
C138 C139 1.410(3) . ?
C139 C140 1.415(3) . ?
C139 C143 1.419(3) . ?
C141 C142 1.406(3) . ?
C141 C150 1.505(3) . ?
C142 C143 1.372(3) . ?
C144 C145 1.513(3) . ?
C145 C146 1.529(4) . ?
C145 C1I 1.556(8) . ?
C146 C147 1.521(5) . ?
C147 C148 1.481(6) . ?
C148 C149 1.545(6) . ?
C151 C152 1.424(3) . ?
C151 C156 1.383(3) . ?
C152 C153 1.417(3) . ?
C153 C154 1.414(3) . ?
C153 C157 1.419(3) . ?
C154 C155 1.352(3) . ?
C155 C156 1.412(3) . ?
C157 C158 1.365(3) . ?
C158 C159 1.417(3) . ?
C159 C166 1.508(3) . ?
C160 C161 1.520(4) . ?
C161 C162 1.507(4) . ?
C162 C163 1.539(4) . ?
C163 C164 1.504(4) . ?
C164 C165 1.504(5) . ?
C167 C168 1.373(3) . ?
C167 C172 1.433(3) . ?
C168 C169 1.399(3) . ?
C169 C170 1.373(4) . ?
C170 C171 1.410(3) . ?
C171 C172 1.408(3) . ?
C171 C175 1.427(3) . ?
C173 C174 1.407(3) . ?
C173 C176 1.508(3) . ?
C174 C175 1.376(3) . ?
C177 C178 1.374(3) . ?
C177 C182 1.431(3) . ?
C178 C179 1.410(3) . ?
C179 C180 1.362(3) . ?
C180 C181 1.407(3) . ?
C181 C182 1.423(3) . ?
C181 C185 1.422(3) . ?
C183 C184 1.413(3) . ?
C183 C192 1.501(3) . ?
C184 C185 1.359(3) . ?
C186 C187 1.509(7) . ?
C187 C188 1.532(7) . ?
C188 C189 1.510(5) . ?
C189 C190 1.517(6) . ?
C190 C191 1.530(7) . ?
C193 C194 1.376(3) . ?
C193 C198 1.429(3) . ?
C194 C195 1.408(4) . ?
C195 C196 1.357(4) . ?
C196 C197 1.424(3) . ?
C197 C198 1.408(3) . ?
C197 C199 1.421(3) . ?
C199 C200 1.382(3) . ?
C200 C201 1.410(3) . ?
C201 C202 1.519(3) . ?
C203 C204 1.528(3) . ?
C204 C205 1.519(4) . ?
C205 C206 1.505(4) . ?
C206 C207 1.526(4) . ?
C207 C208 1.509(4) . ?
C209 C210 1.375(3) . ?
C209 C214 1.433(3) . ?
C210 C211 1.413(3) . ?
C211 C212 1.366(3) . ?
C212 C213 1.410(3) . ?
C213 C214 1.420(3) . ?
C213 C217 1.423(3) . ?
C215 C216 1.406(3) . ?
C215 C224 1.508(3) . ?
C216 C217 1.369(3) . ?
C218 C219 1.505(3) . ?
C219 C220 1.514(4) . ?
C220 C221 1.571(5) . ?
C220 C1F 1.488(6) . ?
C221 C222 1.486(5) . ?
C222 C223 1.528(6) . ?
C226 C227 1.545(4) . ?
C226 C1A 1.505(8) . ?
C227 C228 1.520(4) . ?
C228 C229 1.529(4) . ?
C229 C230 1.518(4) . ?
C230 C231 1.526(4) . ?
C42A C43A 1.542(10) . ?
C42A C41A 1.507(10) . ?
C43A C44A 1.524(10) . ?
C44A C45A 1.537(10) . ?
O14A C91A 1.430(14) . ?
C91A C92A 1.500(9) . ?
C92A C93A 1.519(8) . ?
C93A C94A 1.494(9) . ?
C94A C95A 1.509(10) . ?
C95A C96A 1.551(10) . ?
C1A C1B 1.544(9) . ?
C1B C1C 1.521(9) . ?
C1C C1D 1.529(9) . ?
C1D C1E 1.532(9) . ?
C1F C1G 1.560(6) . ?
C1G C1H 1.493(8) . ?
C1I C1J 1.526(9) . ?
C1J C1K 1.525(9) . ?
C1K C1L 1.520(9) . ?
C1M C1N 1.524(10) . ?
C1N C1O 1.529(10) . ?
C1O C1P 1.531(8) . ?
C1P C1Q 1.525(10) . ?
C1Q C1R 1.533(10) . ?
C1S C1T 1.518(9) . ?
C1T C1U 1.517(9) . ?
C1U C1V 1.536(9) . ?
C1V C1W 1.493(10) . ?
C1W C54A 1.537(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
C26 O2 C105 115.3(2) . . ?
C1S O2 C26 125.5(6) . . ?
C36 O4 C40 118.49(19) . . ?
C51 O6 C110 116.63(15) . . ?
C64 O8 C99 119.40(17) . . ?
C74 O10 C75 116.51(17) . . ?
C97 O12 C98 115.2(2) . . ?
C90 O14 C91 115.7(3) . . ?
C1 N1 C13 119.76(19) . . ?
C7 N1 C1 120.53(17) . . ?
C7 N1 C13 119.60(18) . . ?
C19 N2 C20 127.72(17) . . ?
C28 N3 C21 116.79(17) . . ?
C29 N4 C30 129.05(17) . . ?
C38 N5 C35 117.48(16) . . ?
C39 N6 C46 129.96(17) . . ?
C53 N7 C232 116.92(16) . . ?
C55 N8 C56 129.53(16) . . ?
C62 N9 C61 117.28(16) . . ?
C65 N10 C66 130.14(17) . . ?
C72 N11 C71 117.30(17) . . ?
C81 N12 C82 128.73(18) . . ?
C88 N13 C87 116.77(18) . . ?
C2 C1 N1 120.6(2) . . ?
C2 C1 C6 119.2(2) . . ?
C6 C1 N1 120.2(2) . . ?
C3 C2 C1 119.6(2) . . ?
C4 C3 C2 121.0(3) . . ?
C5 C4 C3 119.6(2) . . ?
C4 C5 C6 120.6(3) . . ?
C5 C6 C1 119.9(3) . . ?
C8 C7 N1 121.61(19) . . ?
C12 C7 N1 120.6(2) . . ?
C12 C7 C8 117.8(2) . . ?
C9 C8 C7 120.9(2) . . ?
C10 C9 C8 120.9(2) . . ?
C11 C10 C9 118.5(2) . . ?
C10 C11 C12 121.1(2) . . ?
C11 C12 C7 120.7(2) . . ?
C14 C13 N1 121.37(19) . . ?
C14 C13 C18 118.30(19) . . ?
C18 C13 N1 120.3(2) . . ?
C13 C14 C15 120.6(2) . . ?
C16 C15 C14 121.2(2) . . ?
C15 C16 C17 117.75(19) . . ?
C15 C16 C19 125.88(19) . . ?
C17 C16 C19 116.28(18) . . ?
C18 C17 C16 121.26(19) . . ?
C17 C18 C13 120.9(2) . . ?
O1 C19 N2 122.70(18) . . ?
O1 C19 C16 120.10(19) . . ?
N2 C19 C16 117.17(17) . . ?
N2 C20 C21 115.97(17) . . ?
C25 C20 N2 124.4(2) . . ?
C25 C20 C21 119.62(19) . . ?
N3 C21 C20 118.24(17) . . ?
N3 C21 C22 122.88(19) . . ?
C22 C21 C20 118.87(18) . . ?
C21 C22 C26 117.51(18) . . ?
C23 C22 C21 120.2(2) . . ?
C23 C22 C26 122.32(19) . . ?
C24 C23 C22 119.7(2) . . ?
C23 C24 C25 121.4(2) . . ?
C20 C25 C24 120.2(2) . . ?
O2 C26 C22 115.46(18) . . ?
O2 C26 C27 125.2(2) . . ?
C27 C26 C22 119.29(19) . . ?
C26 C27 C28 118.22(19) . . ?
N3 C28 C27 125.29(18) . . ?
N3 C28 C29 117.57(17) . . ?
C27 C28 C29 117.13(18) . . ?
O3 C29 N4 124.89(19) . . ?
O3 C29 C28 121.76(19) . . ?
N4 C29 C28 113.35(17) . . ?
N4 C30 C35 114.95(17) . . ?
C31 C30 N4 125.1(2) . . ?
C31 C30 C35 119.95(18) . . ?
C30 C31 C32 119.5(2) . . ?
C33 C32 C31 122.1(2) . . ?
C32 C33 C34 119.9(2) . . ?
C33 C34 C35 119.4(2) . . ?
C33 C34 C36 124.14(19) . . ?
C35 C34 C36 116.48(19) . . ?
N5 C35 C30 117.38(16) . . ?
N5 C35 C34 123.33(19) . . ?
C34 C35 C30 119.26(19) . . ?
O4 C36 C34 113.8(2) . . ?
O4 C36 C37 125.9(2) . . ?
C37 C36 C34 120.25(18) . . ?
C36 C37 C38 118.1(2) . . ?
N5 C38 C37 124.27(19) . . ?
N5 C38 C39 116.68(16) . . ?
C37 C38 C39 119.02(18) . . ?
O5 C39 N6 125.31(19) . . ?
O5 C39 C38 122.81(17) . . ?
N6 C39 C38 111.86(17) . . ?
O4 C40 C41 104.5(2) . . ?
O4 C40 C41A 120.8(7) . . ?
C40 C41 C42 110.1(3) . . ?
C43 C42 C41 112.7(3) . . ?
C44 C43 C42 113.9(2) . . ?
C45 C44 C43 114.7(3) . . ?
N6 C46 C232 114.43(16) . . ?
C47 C46 N6 125.73(17) . . ?
C47 C46 C232 119.80(18) . . ?
C46 C47 C48 119.68(18) . . ?
C49 C48 C47 121.94(19) . . ?
C48 C49 C50 119.45(19) . . ?
C49 C50 C51 123.55(18) . . ?
C232 C50 C49 119.62(18) . . ?
C232 C50 C51 116.83(17) . . ?
O6 C51 C50 115.37(17) . . ?
O6 C51 C52 125.18(17) . . ?
C52 C51 C50 119.46(17) . . ?
C51 C52 C53 118.19(17) . . ?
N7 C53 C52 124.71(17) . . ?
N7 C53 C55 116.37(16) . . ?
C52 C53 C55 118.92(16) . . ?
O7 C55 N8 125.40(18) . . ?
O7 C55 C53 122.23(17) . . ?
N8 C55 C53 112.37(15) . . ?
N8 C56 C61 115.34(16) . . ?
C57 C56 N8 124.68(17) . . ?
C57 C56 C61 119.94(17) . . ?
C56 C57 C58 119.61(18) . . ?
C59 C58 C57 121.75(19) . . ?
C58 C59 C60 119.78(18) . . ?
C59 C60 C64 123.64(18) . . ?
C61 C60 C59 119.61(18) . . ?
C61 C60 C64 116.75(18) . . ?
N9 C61 C56 117.69(16) . . ?
N9 C61 C60 123.15(17) . . ?
C60 C61 C56 119.16(17) . . ?
N9 C62 C63 124.68(18) . . ?
N9 C62 C65 116.99(16) . . ?
C63 C62 C65 118.33(17) . . ?
C64 C63 C62 118.10(18) . . ?
O8 C64 C60 114.36(18) . . ?
O8 C64 C63 125.76(19) . . ?
C63 C64 C60 119.87(17) . . ?
O9 C65 N10 125.30(18) . . ?
O9 C65 C62 122.01(17) . . ?
N10 C65 C62 112.68(16) . . ?
N10 C66 C71 114.76(16) . . ?
C67 C66 N10 125.21(18) . . ?
C67 C66 C71 119.99(18) . . ?
C66 C67 C68 119.31(19) . . ?
C69 C68 C67 122.15(19) . . ?
C68 C69 C70 119.61(18) . . ?
C69 C70 C74 124.06(18) . . ?
C71 C70 C69 119.00(18) . . ?
C71 C70 C74 116.92(18) . . ?
N11 C71 C66 117.37(17) . . ?
N11 C71 C70 122.88(18) . . ?
C70 C71 C66 119.75(17) . . ?
N11 C72 C73 124.94(18) . . ?
N11 C72 C81 117.52(17) . . ?
C73 C72 C81 117.54(17) . . ?
C74 C73 C72 117.98(19) . . ?
O10 C74 C70 115.88(18) . . ?
O10 C74 C73 124.38(19) . . ?
C73 C74 C70 119.74(18) . . ?
O10 C75 C76 108.58(19) . . ?
C75 C76 C77 114.7(2) . . ?
C76 C77 C78 112.3(2) . . ?
C79 C78 C77 115.0(2) . . ?
C80 C79 C78 113.4(2) . . ?
O11 C81 N12 125.59(19) . . ?
O11 C81 C72 121.60(18) . . ?
N12 C81 C72 112.78(17) . . ?
N12 C82 C87 114.58(18) . . ?
C83 C82 N12 124.87(19) . . ?
C83 C82 C87 120.54(18) . . ?
C82 C83 C84 119.4(2) . . ?
C85 C84 C83 121.5(2) . . ?
C84 C85 C86 120.5(2) . . ?
C85 C86 C87 119.4(2) . . ?
C85 C86 C90 124.1(2) . . ?
C90 C86 C87 116.5(2) . . ?
N13 C87 C82 117.58(17) . . ?
N13 C87 C86 123.9(2) . . ?
C86 C87 C82 118.54(19) . . ?
N13 C88 C89 124.4(2) . . ?
N13 C88 C97 119.18(19) . . ?
C89 C88 C97 116.4(2) . . ?
C90 C89 C88 118.8(2) . . ?
O14 C90 C86 111.9(2) . . ?
C89 C90 O14 128.2(2) . . ?
C89 C90 C86 119.6(2) . . ?
C89 C90 O14A 110.6(4) . . ?
O14A C90 C86 126.3(4) . . ?
O14 C91 C92 112.4(3) . . ?
C91 C92 C93 112.7(4) . . ?
C94 C93 C92 116.8(3) . . ?
C93 C94 C95 115.8(3) . . ?
C94 C95 C96 113.7(3) . . ?
O12 C97 C88 113.81(19) . . ?
O13 C97 O12 123.5(2) . . ?
O13 C97 C88 122.6(2) . . ?
O8 C99 C100 112.2(2) . . ?
C99 C100 C101 113.9(2) . . ?
C102 C101 C100 114.7(2) . . ?
C101 C102 C103 113.5(3) . . ?
C104 C103 C102 113.8(3) . . ?
O2 C105 C106 107.9(3) . . ?
C107 C106 C105 115.9(3) . . ?
C106 C107 C108 111.4(3) . . ?
C109 C108 C107 114.7(3) . . ?
C108 C109 C54 111.1(5) . . ?
O6 C110 C111 109.34(17) . . ?
C110 C111 C112 109.56(18) . . ?
C113 C112 C111 115.0(2) . . ?
C112 C113 C114 112.5(2) . . ?
C115 C114 C113 114.9(3) . . ?
N7 C232 C46 116.91(17) . . ?
N7 C232 C50 123.73(17) . . ?
C50 C232 C46 119.36(17) . . ?
C175 O15 C226 118.44(19) . . ?
C217 O17 C218 117.67(17) . . ?
C224 O18 C225 114.48(17) . . ?
C199 O21 C203 117.26(19) . . ?
C185 O22 C186 117.6(4) . . ?
C185 O22 C1M 117.5(5) . . ?
C143 O24 C144 118.18(18) . . ?
C157 O26 C160 120.7(2) . . ?
C122 N14 C116 120.77(17) . . ?
C128 N14 C116 118.42(17) . . ?
C128 N14 C122 120.80(18) . . ?
C134 N15 C135 127.06(16) . . ?
C141 N16 C140 116.45(16) . . ?
C150 N17 C151 127.32(18) . . ?
C159 N18 C152 117.32(17) . . ?
C192 N19 C193 129.97(18) . . ?
C201 N20 C198 118.23(18) . . ?
C202 N21 C209 131.02(17) . . ?
C215 N22 C214 116.71(16) . . ?
C183 N23 C182 117.09(17) . . ?
C176 N24 C177 129.14(17) . . ?
C173 N25 C172 117.51(16) . . ?
C166 N26 C167 130.00(18) . . ?
C117 C116 N14 121.5(2) . . ?
C117 C116 C121 119.0(2) . . ?
C121 C116 N14 119.5(2) . . ?
C116 C117 C118 119.9(2) . . ?
C119 C118 C117 120.4(3) . . ?
C118 C119 C120 120.0(3) . . ?
C119 C120 C121 120.0(3) . . ?
C120 C121 C116 120.7(2) . . ?
C123 C122 N14 120.4(2) . . ?
C127 C122 N14 120.27(19) . . ?
C127 C122 C123 119.3(2) . . ?
C124 C123 C122 119.9(2) . . ?
C125 C124 C123 120.8(2) . . ?
C124 C125 C126 119.5(2) . . ?
C125 C126 C127 120.5(2) . . ?
C126 C127 C122 120.0(2) . . ?
C129 C128 N14 119.41(19) . . ?
C129 C128 C133 118.45(18) . . ?
C133 C128 N14 122.12(19) . . ?
C130 C129 C128 120.7(2) . . ?
C129 C130 C131 121.03(18) . . ?
C130 C131 C134 116.15(17) . . ?
C132 C131 C130 118.24(18) . . ?
C132 C131 C134 125.55(18) . . ?
C133 C132 C131 120.67(19) . . ?
C132 C133 C128 120.79(18) . . ?
O28 C134 N15 122.76(18) . . ?
O28 C134 C131 120.21(19) . . ?
N15 C134 C131 116.99(16) . . ?
N15 C135 C140 115.89(16) . . ?
C136 C135 N15 124.48(18) . . ?
C136 C135 C140 119.63(18) . . ?
C135 C136 C137 120.3(2) . . ?
C138 C137 C136 121.28(19) . . ?
C137 C138 C139 119.72(19) . . ?
C138 C139 C140 120.25(19) . . ?
C138 C139 C143 122.61(18) . . ?
C140 C139 C143 117.13(18) . . ?
N16 C140 C135 117.87(17) . . ?
N16 C140 C139 123.42(18) . . ?
C139 C140 C135 118.70(17) . . ?
N16 C141 C142 125.00(18) . . ?
N16 C141 C150 118.43(17) . . ?
C142 C141 C150 116.55(18) . . ?
C143 C142 C141 118.19(19) . . ?
O24 C143 C139 114.86(18) . . ?
O24 C143 C142 125.4(2) . . ?
C142 C143 C139 119.70(18) . . ?
O24 C144 C145 106.9(2) . . ?
C144 C145 C146 111.2(3) . . ?
C144 C145 C1I 110.5(4) . . ?
C147 C146 C145 115.4(4) . . ?
C148 C147 C146 112.1(5) . . ?
C147 C148 C149 111.5(5) . . ?
O23 C150 N17 124.92(19) . . ?
O23 C150 C141 120.60(18) . . ?
N17 C150 C141 114.48(17) . . ?
N17 C151 C152 115.84(17) . . ?
C156 C151 N17 124.13(19) . . ?
C156 C151 C152 120.02(18) . . ?
N18 C152 C151 118.05(17) . . ?
N18 C152 C153 123.08(19) . . ?
C153 C152 C151 118.83(19) . . ?
C152 C153 C157 116.7(2) . . ?
C154 C153 C152 119.6(2) . . ?
C154 C153 C157 123.66(19) . . ?
C155 C154 C153 120.4(2) . . ?
C154 C155 C156 121.3(2) . . ?
C151 C156 C155 119.9(2) . . ?
O26 C157 C153 113.6(2) . . ?
O26 C157 C158 126.0(2) . . ?
C158 C157 C153 120.37(19) . . ?
C157 C158 C159 118.0(2) . . ?
N18 C159 C158 124.3(2) . . ?
N18 C159 C166 115.92(17) . . ?
C158 C159 C166 119.72(19) . . ?
O26 C160 C161 105.0(2) . . ?
C162 C161 C160 115.0(2) . . ?
C161 C162 C163 111.2(2) . . ?
C164 C163 C162 115.4(3) . . ?
C165 C164 C163 111.2(3) . . ?
O27 C166 N26 125.2(2) . . ?
O27 C166 C159 122.50(19) . . ?
N26 C166 C159 112.25(17) . . ?
N26 C167 C172 114.72(17) . . ?
C168 C167 N26 125.30(19) . . ?
C168 C167 C172 119.89(19) . . ?
C167 C168 C169 119.6(2) . . ?
C170 C169 C168 121.9(2) . . ?
C169 C170 C171 119.7(2) . . ?
C170 C171 C175 124.0(2) . . ?
C172 C171 C170 119.3(2) . . ?
C172 C171 C175 116.66(18) . . ?
N25 C172 C167 117.32(17) . . ?
N25 C172 C171 123.19(18) . . ?
C171 C172 C167 119.48(18) . . ?
N25 C173 C174 124.88(18) . . ?
N25 C173 C176 115.95(16) . . ?
C174 C173 C176 119.16(17) . . ?
C175 C174 C173 117.34(18) . . ?
O15 C175 C171 114.16(19) . . ?
O15 C175 C174 125.6(2) . . ?
C174 C175 C171 120.20(18) . . ?
O20 C176 N24 125.50(18) . . ?
O20 C176 C173 122.57(17) . . ?
N24 C176 C173 111.93(15) . . ?
N24 C177 C182 115.36(17) . . ?
C178 C177 N24 125.04(18) . . ?
C178 C177 C182 119.57(18) . . ?
C177 C178 C179 120.2(2) . . ?
C180 C179 C178 121.8(2) . . ?
C179 C180 C181 119.34(19) . . ?
C180 C181 C182 120.19(19) . . ?
C180 C181 C185 123.57(19) . . ?
C185 C181 C182 116.2(2) . . ?
N23 C182 C177 117.36(17) . . ?
N23 C182 C181 123.78(18) . . ?
C181 C182 C177 118.83(18) . . ?
N23 C183 C184 123.9(2) . . ?
N23 C183 C192 117.23(18) . . ?
C184 C183 C192 118.78(18) . . ?
C185 C184 C183 118.86(19) . . ?
O22 C185 C181 114.6(2) . . ?
O22 C185 C184 125.4(2) . . ?
C184 C185 C181 120.03(19) . . ?
O22 C186 C187 105.3(6) . . ?
C186 C187 C188 119.5(5) . . ?
C189 C188 C187 114.2(4) . . ?
C188 C189 C190 113.5(4) . . ?
C189 C190 C191 112.4(5) . . ?
O25 C192 N19 124.8(2) . . ?
O25 C192 C183 121.7(2) . . ?
N19 C192 C183 113.53(17) . . ?
N19 C193 C198 115.15(18) . . ?
C194 C193 N19 125.1(2) . . ?
C194 C193 C198 119.7(2) . . ?
C193 C194 C195 119.2(2) . . ?
C196 C195 C194 122.7(2) . . ?
C195 C196 C197 119.2(2) . . ?
C198 C197 C196 119.1(2) . . ?
C198 C197 C199 116.7(2) . . ?
C199 C197 C196 124.2(2) . . ?
N20 C198 C193 117.16(19) . . ?
N20 C198 C197 122.9(2) . . ?
C197 C198 C193 119.91(19) . . ?
O21 C199 C197 115.0(2) . . ?
O21 C199 C200 124.8(2) . . ?
C200 C199 C197 120.2(2) . . ?
C199 C200 C201 117.7(2) . . ?
N20 C201 C200 124.16(19) . . ?
N20 C201 C202 116.30(18) . . ?
C200 C201 C202 119.53(19) . . ?
O16 C202 N21 126.24(19) . . ?
O16 C202 C201 122.71(18) . . ?
N21 C202 C201 111.04(17) . . ?
O21 C203 C204 107.9(2) . . ?
C205 C204 C203 111.3(2) . . ?
C206 C205 C204 115.8(2) . . ?
C205 C206 C207 114.4(2) . . ?
C208 C207 C206 113.0(2) . . ?
N21 C209 C214 113.79(16) . . ?
C210 C209 N21 125.87(18) . . ?
C210 C209 C214 120.32(18) . . ?
C209 C210 C211 119.2(2) . . ?
C212 C211 C210 122.06(19) . . ?
C211 C212 C213 119.7(2) . . ?
C212 C213 C214 119.59(19) . . ?
C212 C213 C217 124.32(19) . . ?
C214 C213 C217 116.10(17) . . ?
N22 C214 C209 117.27(17) . . ?
N22 C214 C213 123.86(18) . . ?
C213 C214 C209 118.87(17) . . ?
N22 C215 C216 124.68(18) . . ?
N22 C215 C224 119.27(17) . . ?
C216 C215 C224 116.02(18) . . ?
C217 C216 C215 118.43(19) . . ?
O17 C217 C213 115.54(18) . . ?
O17 C217 C216 124.49(19) . . ?
C216 C217 C213 119.97(18) . . ?
O17 C218 C219 109.2(2) . . ?
C218 C219 C220 115.3(2) . . ?
C219 C220 C221 108.4(3) . . ?
C1F C220 C219 128.6(3) . . ?
C222 C221 C220 117.7(4) . . ?
C221 C222 C223 110.5(5) . . ?
O18 C224 C215 113.40(17) . . ?
O19 C224 O18 123.83(19) . . ?
O19 C224 C215 122.75(19) . . ?
O15 C226 C227 102.3(2) . . ?
O15 C226 C1A 129.5(5) . . ?
C228 C227 C226 109.5(3) . . ?
C227 C228 C229 113.0(3) . . ?
C230 C229 C228 112.7(3) . . ?
C229 C230 C231 112.4(3) . . ?
C41A C42A C43A 100.6(12) . . ?
C44A C43A C42A 100.8(14) . . ?
C43A C44A C45A 108.5(17) . . ?
C42A C41A C40 113.0(12) . . ?
C90 O14A C91A 131.1(8) . . ?
O14A C91A C92A 110.0(9) . . ?
C91A C92A C93A 110.6(9) . . ?
C94A C93A C92A 120.6(11) . . ?
C93A C94A C95A 112.2(12) . . ?
C94A C95A C96A 89.2(14) . . ?
C226 C1A C1B 122.2(8) . . ?
C1C C1B C1A 110.9(8) . . ?
C1B C1C C1D 109.5(10) . . ?
C1C C1D C1E 118.4(10) . . ?
C220 C1F C1G 106.9(4) . . ?
C1H C1G C1F 111.8(5) . . ?
C1J C1I C145 107.0(7) . . ?
C1K C1J C1I 112.2(9) . . ?
C1L C1K C1J 111.2(10) . . ?
O22 C1M C1N 109.8(14) . . ?
C1M C1N C1O 96.7(9) . . ?
C1N C1O C1P 111.6(14) . . ?
C1Q C1P C1O 112.4(11) . . ?
C1P C1Q C1R 113.4(14) . . ?
O2 C1S C1T 110.4(11) . . ?
C1U C1T C1S 112.9(10) . . ?
C1T C1U C1V 116.4(12) . . ?
C1W C1V C1U 116.3(13) . . ?
C1V C1W C54A 107.5(17) . . ?

_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 1.523
_oxdiff_exptl_absorpt_empirical_full_min 0.529
####################################################################### 
# 
# 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_tx2460_tw
_database_code_depnum_ccdc_archive 'CCDC 2048229'
loop_
_audit_author_name
_audit_author_address
'Zhi Pang'
;UCAS
China
;
_audit_update_record             
;
2020-12-04 deposited with the CCDC.	2021-05-24 downloaded from the CCDC.
;
_audit_creation_date             2020-07-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        P6(i-Bu)
_chemical_formula_moiety         '2(C85 H86 N12 O15), 1.26(C H4 O)'
_chemical_formula_sum            'C171.26 H177.04 N24 O31.26'
_chemical_formula_weight         3071.67
_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      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                   16.7010(2)
_cell_length_b                   20.4228(2)
_cell_length_c                   24.0650(2)
_cell_angle_alpha                89.1260(10)
_cell_angle_beta                 76.3960(10)
_cell_angle_gamma                87.1740(10)
_cell_volume                     7968.08(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    139136
_cell_measurement_temperature    170.00(15)
_cell_measurement_theta_max      74.7300
_cell_measurement_theta_min      2.8480
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.732
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74204
_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    1.280
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3245
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0186
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            31781
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.741
_diffrn_reflns_theta_min         2.725
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00(15)
_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 0.959
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     24.00  55.00   0.50    0.25    --   46.70 -79.00 -45.00   62
  2  ω     32.00 106.00   0.50    1.00    --  103.25 -94.00-150.00  148
  3  ω     61.00  95.00   0.50    1.00    --  103.25 -94.00-180.00   68
  4  ω     43.00  75.00   0.50    1.00    --  103.25 -61.00-180.00   64
  5  ω     33.00  59.00   0.50    1.00    --  103.25 -94.00-180.00   52
  6  ω     32.00 101.00   0.50    1.00    --  103.25 -94.00 -90.00  138
  7  ω     32.00  97.00   0.50    1.00    --  103.25 -94.00 -60.00  130
  8  ω     32.00  85.00   0.50    1.00    --  103.25 -94.00  30.00  106
  9  ω     32.00  81.00   0.50    1.00    --  103.25 -94.00 120.00   98
 10  ω     32.00 106.00   0.50    1.00    --  103.25 -94.00 150.00  148
 11  ω     33.00 106.00   0.50    1.00    --  103.25 -94.00  90.00  146
 12  ω     31.00 101.00   0.50    1.00    --  103.25 -79.00 -45.00  140
 13  ω     34.00  69.00   0.50    0.25    --   46.70  19.00-150.00   70
 14  ω     26.00  54.00   0.50    0.25    --   50.00  79.00-134.14   56
 15  ω     38.00 101.00   0.50    0.25    --   62.00  79.00-113.88  126
 16  ω    102.00 131.00   0.50    0.25    --   62.00  79.00-113.88   58
 17  ω     62.00  88.00   0.50    0.25    --   54.00  80.00  21.29   52
 18  ω     69.00  95.00   0.50    0.25    --   46.70  79.00  79.00   52
 19  ω     59.00  86.00   0.50    0.25    --   54.00  80.00 112.95   54
 20  ω     43.00  73.00   0.50    0.25    --   66.00  78.00 136.69   60
 21  ω     47.00  74.00   0.50    0.25    --   70.00  77.00 142.68   54
 22  ω     30.00  57.00   0.50    0.25    --   54.00  79.00  57.88   54
 23  ω     39.00  66.00   0.50    0.25    --   62.00  78.00  72.90   54
 24  ω     47.00  74.00   0.50    0.25    --   70.00  77.00  76.35   54
 25  ω     43.00  72.00   0.50    0.25    --   66.00  78.00  46.63   58
 26  ω     41.00  79.00   0.50    0.25    --   62.00  73.00  30.73   76
 27  ω    123.00 158.00   0.50    1.00    --  103.25  79.00  79.00   70
 28  ω     82.00 168.00   0.50    1.00    --  103.25  77.00 120.00  172
 29  ω     48.00  75.00   0.50    0.25    --   70.00  76.00 -77.56   54
 30  ω     44.00  70.00   0.50    0.25    --   66.00  76.00 -52.20   52
 31  ω     39.00  66.00   0.50    0.25    --   62.00  78.00 -29.39   54
 32  ω     43.00  69.00   0.50    0.25    --   66.00  78.00  -9.05   52
 33  ω     47.00 106.00   0.50    0.25    --   70.00  77.00  26.14  118
 34  ω     39.00  64.00   0.50    0.25    --   62.00  79.00 162.11   50
 35  ω     38.00  97.00   0.50    0.25    --   62.00  79.00 126.75  118
 36  ω     30.00  59.00   0.50    0.25    --   54.00  80.00  21.29   58
 37  ω     24.00  61.00   0.50    0.25    --   46.70  79.00  79.00   74
 38  ω     30.00  56.00   0.50    0.25    --   54.00  80.00 112.95   52
 39  ω     13.00  38.00   0.50    0.25    --   42.00  92.00 153.88   50
 40  ω     14.00  39.00   0.50    0.25    --   42.00  89.00  88.12   50
 41  ω     14.00  39.00   0.50    0.25    --   42.00  89.00  27.06   50
 42  ω      4.00  38.00   0.50    0.25    --   34.00  92.00  -0.89   68
 43  ω     31.00  62.00   0.50    0.25    --   54.00  78.00 -52.43   62
 44  ω     43.00  76.00   0.50    0.25    --   66.00  77.00 -95.64   66
 45  ω     38.00  65.00   0.50    0.25    --   62.00  79.00-143.68   54
 46  ω     42.00  74.00   0.50    0.25    --   66.00  80.00-144.96   64
 47  ω     42.00  68.00   0.50    0.25    --   66.00  79.00-173.49   52
 48  ω     13.00  41.00   0.50    0.25    --   42.00  92.00 -84.69   56
 49  ω      2.00  27.00   0.50    0.25    --   34.00  96.00-140.46   50
 50  ω    -15.00  23.00   0.50    0.25    --   14.00  91.00-107.57   76
 51  ω    -43.00 -17.00   0.50    0.25    --    6.00 130.00 -76.33   52
 52  ω    -60.00 -35.00   0.50    0.25    --   14.00 166.00 -27.74   50
 53  ω    -65.00 -21.00   0.50    0.25    --  -46.70  79.00  79.00   88
 54  ω    -60.00 -27.00   0.50    1.00    --  -99.00 143.00  22.97   66
 55  ω    -82.00 -55.00   0.50    1.00    --  -99.00  79.00  79.00   54
 56  ω   -110.00 -62.00   0.50    1.00    --  -99.00 125.00   0.00   96
 57  ω    -79.00 -52.00   0.50    1.00    --  -99.00 141.00 -64.80   54
 58  ω    -94.00 -16.00   0.50    0.25    --  -46.70 125.00 -90.00  156
 59  ω    -67.00 -26.00   0.50    1.00    --  -99.00  61.00 -90.00   82
 60  ω    -96.00 -61.00   0.50    1.00    --  -82.00 -72.00  61.92   70
 61  ω    -78.00 -52.00   0.50    1.00    --  -74.00 -74.00  91.14   52
 62  ω    -79.00 -52.00   0.50    1.00    --  -74.00 -74.00 145.98   54
 63  ω    -82.00 -56.00   0.50    1.00    --  -78.00 -74.00 163.14   52
 64  ω    -90.00 -61.00   0.50    1.00    --  -82.00 -73.00  87.80   58
 65  ω    -89.00 -60.00   0.50    1.00    --  -82.00 -74.00 137.76   58
 66  ω    -94.00 -67.00   0.50    1.00    --  -86.00 -68.00 104.48   54
 67  ω    -93.00 -67.00   0.50    1.00    --  -90.00 -76.00  85.43   52
 68  ω    -98.00 -71.00   0.50    1.00    --  -94.00 -76.00 147.01   54
 69  ω   -101.00 -71.00   0.50    1.00    --  -90.00 -67.00 153.44   60
 70  ω   -100.00 -71.00   0.50    1.00    --  -94.00 -76.00 177.28   58
 71  ω   -101.00 -76.00   0.50    1.00    --  -99.00 -77.00 126.95   50
 72  ω   -103.00 -76.00   0.50    1.00    --  -99.00 -78.00  82.36   54
 73  ω   -102.00 -61.00   0.50    1.00    --  -82.00 -73.00  -6.35   82
 74  ω    -89.00 -61.00   0.50    1.00    --  -82.00 -73.00 -27.36   56
 75  ω    -86.00 -60.00   0.50    1.00    --  -82.00 -74.00 -41.57   52
 76  ω    -88.00 -61.00   0.50    1.00    --  -82.00 -72.00 -74.30   54
 77  ω    -87.00 -61.00   0.50    1.00    --  -82.00 -73.00 -61.69   52
 78  ω    -91.00 -64.00   0.50    1.00    --  -86.00 -74.00 -78.66   54
 79  ω    -87.00 -58.00   0.50    1.00    --  -82.00 -80.00-139.95   58
 80  ω    -81.00 -54.00   0.50    1.00    --  -74.00 -73.00-146.41   54
 81  ω    -93.00 -61.00   0.50    1.00    --  -82.00 -73.00-162.18   64
 82  ω   -103.00 -65.00   0.50    1.00    --  -86.00 -73.00-172.78   76
 83  ω   -106.00 -64.00   0.50    1.00    --  -86.00 -74.00 -97.64   84
 84  ω    -95.00 -68.00   0.50    1.00    --  -90.00 -75.00 -81.64   54
 85  ω   -111.00 -64.00   0.50    1.00    --  -86.00 -75.00-111.92   94
 86  ω   -101.00 -76.00   0.50    1.00    --  -99.00 -77.00 -30.00   50
 87  ω   -103.00 -75.00   0.50    1.00    --  -99.00 -80.00 -51.75   56
 88  ω   -109.00 -74.00   0.50    1.00    --  -94.00 -71.00  19.19   70
 89  ω   -118.00 -49.00   0.50    0.25    --  -46.70 -79.00 -45.00  138
 90  ω    -25.00  45.00   0.50    0.25    --   46.70 -38.00  60.00  140
 91  ω    -17.00  14.00   0.50    0.25    --   18.00 102.00 108.66   62
 92  ω   -120.00 -63.00   0.50    1.00    --  -82.00 -67.00  21.95  114
 93  ω   -108.00 -68.00   0.50    1.00    --  -90.00 -75.00 129.42   80
 94  ω   -136.00 -54.00   0.50    1.00    --  -78.00 -80.00  50.93  164
 95  ω   -136.00 -66.00   0.50    1.00    --  -90.00 -80.00  63.69  140
 96  ω   -129.00 -79.00   0.50    1.00    --  -99.00 -69.00  65.33  100
 97  ω   -140.00-113.00   0.50    1.00    --  -74.00 -74.00 145.98   54
 98  ω   -141.00-114.00   0.50    1.00    --  -94.00 -76.00 177.28   54
 99  ω   -155.00 -74.00   0.50    1.00    --  -98.00 -79.00 171.52  162
100  ω   -157.00 -75.00   0.50    1.00    --  -98.00 -78.00  45.27  164
101  ω   -155.00 -75.00   0.50    1.00    --  -99.00 -79.00 -45.00  160
102  ω   -110.00 -76.00   0.50    1.00    --  -99.00 -78.00 -96.33   68
103  ω   -102.00 -76.00   0.50    1.00    --  -99.00 -78.00-126.52   52
104  ω   -133.00 -75.00   0.50    1.00    --  -99.00 -79.00-154.65  116
105  ω   -138.00-111.00   0.50    1.00    --  -99.00 -78.00-126.52   54
106  ω   -153.00-118.00   0.50    1.00    --  -82.00 -80.00-139.95   70
107  ω   -160.00-116.00   0.50    1.00    --  -90.00 -75.00 -81.64   88
108  ω   -153.00-108.00   0.50    1.00    --  -82.00 -73.00  -6.35   90
109  ω   -151.00-106.00   0.50    1.00    --  -99.00 -80.00 -51.75   90
110  ω   -162.00 -66.00   0.50    1.00    --  -90.00 -80.00  40.87  192
111  ω   -160.00-107.00   0.50    1.00    --  -90.00 -67.00 153.44  106
112  ω   -150.00-108.00   0.50    1.00    --  -99.00 -77.00 126.95   84
113  ω   -159.00 -77.00   0.50    1.00    --  -99.00 -74.00 109.08  164
114  ω   -157.00 -72.00   0.50    1.00    --  -94.00 -75.00 -25.59  170
115  ω   -155.00-130.00   0.50    1.00    --  -99.00 -69.00  65.33   50
116  ω   -160.00 -77.00   0.50    1.00    --  -99.00 -77.00  23.41  166
117  ω   -157.00-115.00   0.50    1.00    --  -99.00 -77.00 -30.00   84
118  ω   -164.00 -72.00   0.50    1.00    --  -94.00 -75.00 -90.52  184
119  ω   -166.00 -72.00   0.50    1.00    --  -94.00 -74.00-150.81  188
120  ω   -167.00-119.00   0.50    1.00    --  -99.00 -78.00 -96.33   96
121  ω   -168.00 -74.00   0.50    1.00    --  -98.00 -80.00   2.17  188
122  ω   -167.00-113.00   0.50    1.00    --  -94.00 -76.00 147.01  108
123  ω   -163.00 -80.00   0.50    1.00    --  -99.00 -68.00  88.67  166
124  ω   -162.00-135.00   0.50    1.00    --  -99.00 -78.00  82.36   54
125  ω   -166.00 -76.00   0.50    1.00    --  -99.00 -79.00  17.11  180
126  ω   -166.00 -77.00   0.50    1.00    --  -99.00 -74.00-113.95  178
127  ω   -112.00 -85.00   0.50    1.00    --  -99.00 125.00  90.00   54
128  ω   -125.00 -64.00   0.50    1.00    --  -99.00 143.00  22.97  122
129  ω   -123.00 -94.00   0.50    1.00    --  -99.00 141.00 -64.80   58
130  ω   -129.00 -66.00   0.50    1.00    --  -99.00 150.00-170.74  126
;
_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      -0.0164682000
_diffrn_orient_matrix_UB_12      0.0350391000
_diffrn_orient_matrix_UB_13      -0.0536388000
_diffrn_orient_matrix_UB_21      -0.0383563000
_diffrn_orient_matrix_UB_22      -0.0620310000
_diffrn_orient_matrix_UB_23      -0.0159576000
_diffrn_orient_matrix_UB_31      -0.0853509000
_diffrn_orient_matrix_UB_32      0.0250713000
_diffrn_orient_matrix_UB_33      0.0347340000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\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                28329
_reflns_number_total             31781
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_special_details          
;
 _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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.807
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2208
_refine_ls_number_reflns         31781
_refine_ls_number_restraints     76
_refine_ls_R_factor_all          0.1276
_refine_ls_R_factor_gt           0.1204
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0679P)²+37.4855P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3199
_refine_ls_wR_factor_ref         0.3236
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.619(2)
 0.381(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
3. Restrained distances
 O1B-N2B = O2B-N2B
 1.2 with sigma of 0.01
 C8AA-C0BA
 1.54 with sigma of 0.01
 C9AA-C0BA
 2.5 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C10 \\sim C11 \\sim C12 \\sim C13 \\sim C8AA \\sim C9AA \\sim C0BA: within 1.7A
with sigma of 0.02 and sigma for terminal atoms of 0.04
5. Others
 Sof(C0AA)=Sof(H0AA)=Sof(H0AB)=Sof(C1AA)=Sof(H1AA)=Sof(C2AA)=Sof(H2AA)=
 Sof(H2AB)=Sof(H2AC)=Sof(C3AA)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=1-FVAR(1)
 Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(C53)=Sof(H53)=Sof(C54)=Sof(H54A)=Sof(H54B)=
 Sof(H54C)=Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(H55C)=FVAR(1)
 Sof(O1B)=Sof(O2B)=Sof(N2B)=1-FVAR(2)
 Sof(O1A)=Sof(O2A)=Sof(N2A)=FVAR(2)
 Sof(H66C)=Sof(H66D)=Sof(O17)=Sof(H17B)=Sof(C87)=Sof(H87A)=Sof(H87B)=Sof(H87C)=
 Sof(C4AA)=Sof(H4AA)=Sof(H4AB)=Sof(H4AC)=Sof(C5AA)=Sof(H5AA)=Sof(C6AA)=
 Sof(H6AA)=Sof(H6AB)=Sof(H6AC)=1-FVAR(3)
 Sof(H66A)=Sof(H66B)=Sof(C67)=Sof(H67)=Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(H68C)=
 Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(H69C)=FVAR(3)
 Sof(H10C)=Sof(H10D)=Sof(C8AA)=Sof(H8AA)=Sof(C9AA)=Sof(H9AA)=Sof(H9AB)=
 Sof(H9AC)=Sof(C0BA)=Sof(H0BA)=Sof(H0BB)=Sof(H0BC)=1-FVAR(4)
 Sof(H10A)=Sof(H10B)=Sof(C11)=Sof(H11A)=Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(H12C)=
 Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=FVAR(4)
 Fixed X: C0BA(0.39585)
6.a Riding coordinates:
 C86(H86A,H86B,H86C), O17(H17B)
6.b Ternary CH refined with riding coordinates:
 C11(H11A), C25(H25), C39(H39), C53(H53), C67(H67), C83(H83), C11A(H11C),
 C25A(H25A), C39A(H39A), C53A(H53A), C67A(H67A), C83A(H83A), C1AA(H1AA),
 C5AA(H5AA), C8AA(H8AA)
6.c Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C10(H10C,H10D), C24(H24A,H24B), C38(H38A,H38B), C52(H52A,
 H52B), C66(H66A,H66B), C66(H66C,H66D), C82(H82A,H82B), C10A(H10E,H10F),
 C24A(H24C,H24D), C38A(H38C,H38D), C52A(H52C,H52D), C66A(H66E,H66F), C82A(H82C,
 H82D), C0AA(H0AA,H0AB)
6.d Aromatic/amide H refined with riding coordinates:
 N3(H3), N5(H5), N7(H7), N9(H9), N11(H11), C2(H2), C3(H3A), C4(H4), C7(H7A),
 C16(H16), C17(H17), C18(H18), C21(H21), C30(H30), C31(H31), C32(H32), C35(H35),
  C44(H44), C45(H45), C46(H46), C50(H50), C58(H58), C59(H59), C60(H60),
 C63(H63), C72(H72), C73(H73), C74(H74), C77(H77), N3A(H3AD), N5A(H5A),
 N7A(H7AA), N9A(H9A), N11A(H11B), C2A(H2A), C3A(H3AE), C4A(H4A), C7A(H7AB),
 C16A(H16A), C17A(H17A), C18A(H18A), C21A(H21A), C30A(H30A), C31A(H31A),
 C32A(H32A), C35A(H35A), C44A(H44A), C45A(H45A), C46A(H46A), C50A(H50A),
 C58A(H58A), C59A(H59A), C60A(H60A), C63A(H63A), C72A(H72A), C73A(H73A),
 C74A(H74A), C77A(H77A)
6.e Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C26(H26A,H26B,H26C), C27(H27A,H27B,
 H27C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C54(H54A,H54B,H54C), C55(H55A,
 H55B,H55C), C68(H68A,H68B,H68C), C69(H69A,H69B,H69C), C81(H81A,H81B,H81C),
 C84(H84A,H84B,H84C), C85(H85A,H85B,H85C), C12A(H12D,H12E,H12F), C13A(H13D,H13E,
 H13F), C26A(H26D,H26E,H26F), C27A(H27D,H27E,H27F), C40A(H40D,H40E,H40F),
 C41A(H41D,H41E,H41F), C54A(H54D,H54E,H54F), C55A(H55D,H55E,H55F), C68A(H68D,
 H68E,H68F), C69A(H69D,H69E,H69F), C81A(H81D,H81E,H81F), C84A(H84D,H84E,H84F),
 C85A(H85D,H85E,H85F), C2AA(H2AA,H2AB,H2AC), C3AA(H3AA,H3AB,H3AC), C87(H87A,
 H87B,H87C), C4AA(H4AA,H4AB,H4AC), C6AA(H6AA,H6AB,H6AC), C9AA(H9AA,H9AB,H9AC),
 C0BA(H0BA,H0BB,H0BC)
6.f Idealised tetrahedral OH refined as rotating group:
 O16(H16B)
;
_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 -0.1549(5) 0.6991(4) 0.1560(4) 0.114(3) Uani 1 1 d . . . . .
O2 O -0.1324(4) 0.7539(3) 0.0794(3) 0.0765(16) Uani 1 1 d . . . . .
O3 O 0.2236(3) 0.8244(3) 0.1200(3) 0.0723(15) Uani 1 1 d . . . . .
O4 O 0.2162(3) 0.6147(3) 0.0046(2) 0.0594(12) Uani 1 1 d . . . . .
O5 O -0.0557(3) 0.3142(2) 0.05368(19) 0.0488(10) Uani 1 1 d . . . . .
O6 O -0.2186(3) 0.4807(2) 0.2029(2) 0.0523(11) Uani 1 1 d . . . . .
O7 O -0.0978(3) 0.7837(2) 0.3457(2) 0.0576(12) Uani 1 1 d . . . . .
O8 O 0.1816(2) 0.6971(2) 0.21700(18) 0.0435(9) Uani 1 1 d . . . . .
O9 O 0.3266(3) 0.3913(3) 0.0320(2) 0.0697(15) Uani 1 1 d . . . . .
O10 O 0.0542(3) 0.3188(2) 0.1596(2) 0.0527(11) Uani 1 1 d . . . . .
O11 O -0.2645(3) 0.4334(3) 0.4283(2) 0.0665(14) Uani 1 1 d . . . . .
O12 O -0.0436(3) 0.6083(2) 0.4074(2) 0.0608(13) Uani 1 1 d . . . . .
O13 O 0.4209(3) 0.5982(2) 0.2598(2) 0.0606(12) Uani 1 1 d . . . . .
O14 O 0.3319(3) 0.3745(3) 0.2093(2) 0.0659(14) Uani 1 1 d . . . . .
O15 O 0.2004(3) 0.3755(2) 0.2601(2) 0.0501(11) Uani 1 1 d . . . . .
N1 N 0.0466(3) 0.6991(3) 0.0943(2) 0.0456(12) Uani 1 1 d . . . . .
N2 N -0.1192(4) 0.7395(3) 0.1255(3) 0.0549(14) Uani 1 1 d . . . . .
N3 N 0.0937(3) 0.5761(3) 0.0551(2) 0.0428(11) Uani 1 1 d . . . . .
H3 H 0.050890 0.587744 0.081308 0.051 Uiso 1 1 calc R . . . .
N4 N -0.0269(3) 0.5024(2) 0.10847(19) 0.0361(10) Uani 1 1 d . . . . .
N5 N -0.1156(3) 0.5500(2) 0.2045(2) 0.0404(11) Uani 1 1 d . . . . .
H5 H -0.063626 0.553179 0.190129 0.049 Uiso 1 1 calc R . . . .
N6 N -0.0119(3) 0.6277(2) 0.2361(2) 0.0378(10) Uani 1 1 d . . . . .
N7 N 0.1454(3) 0.5957(2) 0.1950(2) 0.0371(10) Uani 1 1 d . . . . .
H7 H 0.105563 0.569511 0.203910 0.044 Uiso 1 1 calc R . . . .
N8 N 0.1427(3) 0.4716(2) 0.16438(19) 0.0360(10) Uani 1 1 d . . . . .
N9 N 0.0183(3) 0.4036(2) 0.2228(2) 0.0438(11) Uani 1 1 d . . . . .
H9 H 0.036032 0.439827 0.231865 0.053 Uiso 1 1 calc R . . . .
N10 N -0.0419(3) 0.4738(2) 0.3168(2) 0.0431(11) Uani 1 1 d . . . . .
N11 N 0.0621(3) 0.5520(3) 0.3466(2) 0.0477(12) Uani 1 1 d . . . . .
H11 H 0.071485 0.517158 0.326018 0.057 Uiso 1 1 calc R . . . .
N12 N 0.2047(3) 0.4974(2) 0.2919(2) 0.0410(11) Uani 1 1 d . . . . .
C1 C -0.0578(4) 0.7771(3) 0.1440(3) 0.0523(16) Uani 1 1 d . . . . .
C2 C -0.0833(5) 0.8305(4) 0.1776(3) 0.064(2) Uani 1 1 d . . . . .
H2 H -0.139221 0.840245 0.192194 0.077 Uiso 1 1 calc R . . . .
C3 C -0.0249(6) 0.8703(4) 0.1899(4) 0.068(2) Uani 1 1 d . . . . .
H3A H -0.041762 0.907182 0.212656 0.082 Uiso 1 1 calc R . . . .
C4 C 0.0577(5) 0.8557(4) 0.1687(3) 0.064(2) Uani 1 1 d . . . . .
H4 H 0.096306 0.882921 0.177056 0.076 Uiso 1 1 calc R . . . .
C5 C 0.0847(5) 0.7997(3) 0.1343(3) 0.0523(16) Uani 1 1 d . . . . .
C6 C 0.1688(5) 0.7820(3) 0.1097(3) 0.0539(16) Uani 1 1 d . . . . .
C7 C 0.1901(4) 0.7260(3) 0.0778(3) 0.0494(15) Uani 1 1 d . . . . .
H7A H 0.244699 0.715004 0.060089 0.059 Uiso 1 1 calc R . . . .
C8 C 0.1255(4) 0.6856(3) 0.0729(3) 0.0484(15) Uani 1 1 d . . . . .
C9 C 0.0259(4) 0.7568(3) 0.1233(3) 0.0459(14) Uani 1 1 d . . . . .
C10 C 0.3105(6) 0.8085(5) 0.0997(5) 0.086(3) Uani 1 1 d . U . . .
H10A H 0.321198 0.789036 0.061981 0.103 Uiso 0.758(11) 1 calc R . P A 1
H10B H 0.328804 0.777130 0.125314 0.103 Uiso 0.758(11) 1 calc R . P A 1
H10C H 0.333112 0.806783 0.133328 0.103 Uiso 0.242(11) 1 calc R . P A 2
H10D H 0.314794 0.763953 0.085446 0.103 Uiso 0.242(11) 1 calc R . P A 2
C11 C 0.3562(7) 0.8705(5) 0.0973(6) 0.073(3) Uani 0.758(11) 1 d . U P A 1
H11A H 0.346505 0.887115 0.136377 0.087 Uiso 0.758(11) 1 calc R . P A 1
C12 C 0.3324(9) 0.9220(6) 0.0628(6) 0.088(4) Uani 0.758(11) 1 d . U P A 1
H12A H 0.274949 0.933932 0.077095 0.132 Uiso 0.758(11) 1 calc GR . P A 1
H12B H 0.341528 0.907245 0.024032 0.132 Uiso 0.758(11) 1 calc GR . P A 1
H12C H 0.364552 0.959322 0.064154 0.132 Uiso 0.758(11) 1 calc GR . P A 1
C13 C 0.4449(8) 0.8528(7) 0.0780(7) 0.099(5) Uani 0.758(11) 1 d . U P A 1
H13A H 0.458572 0.845396 0.037508 0.148 Uiso 0.758(11) 1 calc GR . P A 1
H13B H 0.457787 0.813673 0.097354 0.148 Uiso 0.758(11) 1 calc GR . P A 1
H13C H 0.476174 0.887930 0.086617 0.148 Uiso 0.758(11) 1 calc GR . P A 1
C14 C 0.1506(4) 0.6222(3) 0.0401(3) 0.0462(14) Uani 1 1 d . . . . .
C15 C 0.0943(3) 0.5123(3) 0.0344(2) 0.0394(12) Uani 1 1 d . . . . .
C16 C 0.1527(4) 0.4852(3) -0.0108(3) 0.0465(14) Uani 1 1 d . . . . .
H16 H 0.197561 0.508897 -0.029085 0.056 Uiso 1 1 calc R . . . .
C17 C 0.1437(4) 0.4213(3) -0.0289(3) 0.0515(16) Uani 1 1 d . . . . .
H17 H 0.183571 0.403654 -0.059392 0.062 Uiso 1 1 calc R . . . .
C18 C 0.0791(4) 0.3841(3) -0.0038(3) 0.0469(14) Uani 1 1 d . . . . .
H18 H 0.074532 0.342264 -0.017150 0.056 Uiso 1 1 calc R . . . .
C19 C 0.0195(4) 0.4108(3) 0.0429(2) 0.0397(13) Uani 1 1 d . . . . .
C20 C -0.0500(4) 0.3760(3) 0.0719(3) 0.0428(13) Uani 1 1 d . . . . .
C21 C -0.1066(4) 0.4058(3) 0.1162(3) 0.0414(13) Uani 1 1 d . . . . .
H21 H -0.154097 0.385131 0.134588 0.050 Uiso 1 1 calc R . . . .
C22 C -0.0903(3) 0.4684(3) 0.1329(2) 0.0357(12) Uani 1 1 d . . . . .
C23 C 0.0269(3) 0.4745(3) 0.0626(2) 0.0366(12) Uani 1 1 d . . . . .
C24 C -0.1151(5) 0.2733(3) 0.0896(3) 0.0570(17) Uani 1 1 d . . . . .
H24A H -0.168583 0.280910 0.080757 0.068 Uiso 1 1 calc R . . . .
H24B H -0.120517 0.284125 0.129440 0.068 Uiso 1 1 calc R . . . .
C25 C -0.0865(5) 0.2014(3) 0.0793(3) 0.0570(17) Uani 1 1 d . . . . .
H25 H -0.122658 0.175598 0.108659 0.068 Uiso 1 1 calc R . . . .
C26 C 0.0013(5) 0.1894(4) 0.0872(4) 0.071(2) Uani 1 1 d . . . . .
H26A H 0.005376 0.208303 0.122635 0.107 Uiso 1 1 calc GR . . . .
H26B H 0.039455 0.209258 0.056127 0.107 Uiso 1 1 calc GR . . . .
H26C H 0.014169 0.143082 0.087745 0.107 Uiso 1 1 calc GR . . . .
C27 C -0.0954(7) 0.1780(4) 0.0224(4) 0.078(3) Uani 1 1 d . . . . .
H27A H -0.062219 0.203375 -0.007514 0.117 Uiso 1 1 calc GR . . . .
H27B H -0.152160 0.183153 0.020494 0.117 Uiso 1 1 calc GR . . . .
H27C H -0.077555 0.132623 0.017672 0.117 Uiso 1 1 calc GR . . . .
C28 C -0.1488(4) 0.5002(3) 0.1842(3) 0.0406(13) Uani 1 1 d . . . . .
C29 C -0.1504(4) 0.5982(3) 0.2451(3) 0.0404(13) Uani 1 1 d . . . . .
C30 C -0.2342(4) 0.6082(3) 0.2671(3) 0.0480(15) Uani 1 1 d . . . . .
H30 H -0.271097 0.579820 0.258078 0.058 Uiso 1 1 calc R . . . .
C31 C -0.2631(4) 0.6620(3) 0.3034(3) 0.0564(18) Uani 1 1 d . . . . .
H31 H -0.319418 0.668888 0.318534 0.068 Uiso 1 1 calc R . . . .
C32 C -0.2092(4) 0.7045(3) 0.3170(3) 0.0557(17) Uani 1 1 d . . . . .
H32 H -0.229424 0.740574 0.340025 0.067 Uiso 1 1 calc R . . . .
C33 C -0.1244(4) 0.6935(3) 0.2962(3) 0.0445(14) Uani 1 1 d . . . . .
C34 C -0.0646(4) 0.7350(3) 0.3086(3) 0.0440(14) Uani 1 1 d . . . . .
C35 C 0.0179(4) 0.7244(3) 0.2829(3) 0.0406(13) Uani 1 1 d . . . . .
H35 H 0.057388 0.752205 0.289083 0.049 Uiso 1 1 calc R . . . .
C36 C 0.0395(4) 0.6694(3) 0.2470(2) 0.0363(12) Uani 1 1 d . . . . .
C37 C -0.0938(4) 0.6402(3) 0.2597(2) 0.0379(12) Uani 1 1 d . . . . .
C38 C -0.0430(4) 0.8301(3) 0.3594(3) 0.0499(15) Uani 1 1 d . . . . .
H38A H -0.012673 0.851232 0.325084 0.060 Uiso 1 1 calc R . . . .
H38B H -0.004020 0.808342 0.378596 0.060 Uiso 1 1 calc R . . . .
C39 C -0.0983(4) 0.8799(3) 0.3987(3) 0.0511(16) Uani 1 1 d . . . . .
H39 H -0.129460 0.857199 0.432522 0.061 Uiso 1 1 calc R . . . .
C40 C -0.1585(5) 0.9141(4) 0.3677(4) 0.076(2) Uani 1 1 d . . . . .
H40A H -0.190456 0.881990 0.355165 0.114 Uiso 1 1 calc GR . . . .
H40B H -0.128415 0.937576 0.335271 0.114 Uiso 1 1 calc GR . . . .
H40C H -0.194708 0.944210 0.393293 0.114 Uiso 1 1 calc GR . . . .
C41 C -0.0456(6) 0.9297(4) 0.4175(3) 0.071(2) Uani 1 1 d . . . . .
H41A H -0.014505 0.951794 0.384480 0.106 Uiso 1 1 calc GR . . . .
H41B H -0.008467 0.907685 0.437362 0.106 Uiso 1 1 calc GR . . . .
H41C H -0.080474 0.961112 0.442394 0.106 Uiso 1 1 calc GR . . . .
C42 C 0.1293(4) 0.6562(3) 0.2188(2) 0.0363(12) Uani 1 1 d . . . . .
C43 C 0.2170(3) 0.5699(3) 0.1582(2) 0.0360(12) Uani 1 1 d . . . . .
C44 C 0.2877(4) 0.6030(3) 0.1382(3) 0.0419(13) Uani 1 1 d . . . . .
H44 H 0.292777 0.644311 0.152383 0.050 Uiso 1 1 calc R . . . .
C45 C 0.3524(4) 0.5742(3) 0.0964(3) 0.0476(14) Uani 1 1 d . . . . .
H45 H 0.400309 0.596826 0.083274 0.057 Uiso 1 1 calc R . . . .
C46 C 0.3467(4) 0.5137(3) 0.0744(3) 0.0499(15) Uani 1 1 d . . . . .
H46 H 0.388782 0.496625 0.045019 0.060 Uiso 1 1 calc R . . . .
C47 C 0.2764(4) 0.4774(3) 0.0965(3) 0.0403(13) Uani 1 1 d . . . . .
C48 C 0.2119(3) 0.5043(3) 0.1395(2) 0.0349(11) Uani 1 1 d . . . . .
C49 C 0.2669(4) 0.4134(3) 0.0766(3) 0.0484(15) Uani 1 1 d . . . . .
C50 C 0.1975(4) 0.3801(3) 0.1024(3) 0.0443(14) Uani 1 1 d . . . . .
H50 H 0.189849 0.338118 0.090818 0.053 Uiso 1 1 calc R . . . .
C51 C 0.1392(4) 0.4117(3) 0.1467(2) 0.0390(12) Uani 1 1 d . . . . .
C52 C 0.3188(8) 0.3350(7) -0.0003(6) 0.050(3) Uani 0.62(2) 1 d . . P B 1
H52A H 0.344317 0.341900 -0.040423 0.060 Uiso 0.62(2) 1 calc R . P B 1
H52B H 0.261028 0.327007 0.003288 0.060 Uiso 0.62(2) 1 calc R . P B 1
C53 C 0.3612(8) 0.2771(6) 0.0227(5) 0.047(3) Uani 0.62(2) 1 d . . P B 1
H53 H 0.337946 0.273755 0.063975 0.057 Uiso 0.62(2) 1 calc R . P B 1
C54 C 0.4536(11) 0.2875(11) 0.0127(8) 0.062(4) Uani 0.62(2) 1 d . . P B 1
H54A H 0.461772 0.327259 0.030975 0.092 Uiso 0.62(2) 1 calc GR . P B 1
H54B H 0.477342 0.290551 -0.027606 0.092 Uiso 0.62(2) 1 calc GR . P B 1
H54C H 0.479742 0.251158 0.028448 0.092 Uiso 0.62(2) 1 calc GR . P B 1
C55 C 0.3434(12) 0.2150(7) -0.0057(7) 0.064(4) Uani 0.62(2) 1 d . . P B 1
H55A H 0.367353 0.217070 -0.046037 0.096 Uiso 0.62(2) 1 calc GR . P B 1
H55B H 0.284858 0.211360 0.000645 0.096 Uiso 0.62(2) 1 calc GR . P B 1
H55C H 0.366784 0.177504 0.010381 0.096 Uiso 0.62(2) 1 calc GR . P B 1
C56 C 0.0659(4) 0.3731(3) 0.1760(3) 0.0439(14) Uani 1 1 d . . . . .
C57 C -0.0559(4) 0.3841(3) 0.2585(3) 0.0459(14) Uani 1 1 d . . . . .
C58 C -0.0976(4) 0.3306(3) 0.2485(3) 0.0532(16) Uani 1 1 d . . . . .
H58 H -0.076039 0.303492 0.217317 0.064 Uiso 1 1 calc R . . . .
C59 C -0.1735(5) 0.3176(4) 0.2863(3) 0.0599(18) Uani 1 1 d . . . . .
H59 H -0.201232 0.281221 0.279573 0.072 Uiso 1 1 calc R . . . .
C60 C -0.2074(5) 0.3558(3) 0.3318(4) 0.0590(18) Uani 1 1 d . . . . .
H60 H -0.258714 0.346787 0.354897 0.071 Uiso 1 1 calc R . . . .
C61 C -0.1646(4) 0.4098(3) 0.3442(3) 0.0483(15) Uani 1 1 d . . . . .
C62 C -0.1931(4) 0.4516(3) 0.3924(3) 0.0544(16) Uani 1 1 d . . . . .
C63 C -0.1477(4) 0.5029(3) 0.4002(3) 0.0522(16) Uani 1 1 d . . . . .
H63 H -0.166877 0.531655 0.430557 0.063 Uiso 1 1 calc R . . . .
C64 C -0.0716(4) 0.5114(3) 0.3617(3) 0.0456(14) Uani 1 1 d . . . . .
C65 C -0.0880(4) 0.4245(3) 0.3072(3) 0.0434(13) Uani 1 1 d . . . . .
C66 C -0.2899(5) 0.4666(4) 0.4820(3) 0.073(2) Uani 1 1 d . . . . .
H66A H -0.308640 0.511427 0.476672 0.087 Uiso 0.741(12) 1 calc R . P C 1
H66B H -0.244823 0.466942 0.501116 0.087 Uiso 0.741(12) 1 calc R . P C 1
H66C H -0.241617 0.466238 0.497931 0.087 Uiso 0.259(12) 1 calc R . P C 2
H66D H -0.301753 0.511969 0.473075 0.087 Uiso 0.259(12) 1 calc R . P C 2
C67 C -0.3617(13) 0.4265(10) 0.5171(8) 0.070(5) Uani 0.741(12) 1 d . . P C 1
H67 H -0.406235 0.426395 0.496888 0.083 Uiso 0.741(12) 1 calc R . P C 1
C68 C -0.3321(8) 0.3568(7) 0.5254(5) 0.082(4) Uani 0.741(12) 1 d . . P C 1
H68A H -0.281381 0.356886 0.537616 0.123 Uiso 0.741(12) 1 calc GR . P C 1
H68B H -0.323264 0.333490 0.489995 0.123 Uiso 0.741(12) 1 calc GR . P C 1
H68C H -0.372938 0.335680 0.553963 0.123 Uiso 0.741(12) 1 calc GR . P C 1
C69 C -0.3922(11) 0.4634(10) 0.5738(7) 0.094(5) Uani 0.741(12) 1 d . . P C 1
H69A H -0.418638 0.504576 0.567019 0.141 Uiso 0.741(12) 1 calc GR . P C 1
H69B H -0.346221 0.471134 0.590022 0.141 Uiso 0.741(12) 1 calc GR . P C 1
H69C H -0.430906 0.437616 0.599929 0.141 Uiso 0.741(12) 1 calc GR . P C 1
C70 C -0.0181(4) 0.5631(3) 0.3746(3) 0.0475(14) Uani 1 1 d . . . . .
C71 C 0.1312(4) 0.5874(3) 0.3456(3) 0.0433(13) Uani 1 1 d . . . . .
C72 C 0.1307(5) 0.6468(3) 0.3719(3) 0.0510(15) Uani 1 1 d . . . . .
H72 H 0.082070 0.665507 0.394255 0.061 Uiso 1 1 calc R . . . .
C73 C 0.2058(5) 0.6789(4) 0.3644(3) 0.0589(18) Uani 1 1 d . . . . .
H73 H 0.205145 0.718923 0.382557 0.071 Uiso 1 1 calc R . . . .
C74 C 0.2787(5) 0.6543(3) 0.3321(3) 0.0574(18) Uani 1 1 d . . . . .
H74 H 0.326394 0.677492 0.327356 0.069 Uiso 1 1 calc R . . . .
C75 C 0.2804(4) 0.5925(3) 0.3057(3) 0.0450(14) Uani 1 1 d . . . . .
C76 C 0.3530(4) 0.5625(3) 0.2701(3) 0.0475(14) Uani 1 1 d . . . . .
C77 C 0.3496(4) 0.5010(3) 0.2490(3) 0.0453(14) Uani 1 1 d . . . . .
H77 H 0.396568 0.479815 0.226786 0.054 Uiso 1 1 calc R . . . .
C78 C 0.2740(4) 0.4709(3) 0.2617(3) 0.0433(14) Uani 1 1 d . . . . .
C79 C 0.2077(4) 0.5583(3) 0.3135(3) 0.0420(13) Uani 1 1 d . . . . .
C80 C 0.2726(4) 0.4015(3) 0.2405(3) 0.0479(15) Uani 1 1 d . . . . .
C81 C 0.1961(5) 0.3072(3) 0.2461(4) 0.061(2) Uani 1 1 d . . . . .
H81A H 0.142591 0.292161 0.264086 0.092 Uiso 1 1 calc GR . . . .
H81B H 0.237502 0.281474 0.259571 0.092 Uiso 1 1 calc GR . . . .
H81C H 0.205500 0.302566 0.205414 0.092 Uiso 1 1 calc GR . . . .
C82 C 0.4912(5) 0.5737(4) 0.2180(3) 0.0617(18) Uani 1 1 d . . . . .
H82A H 0.474282 0.558940 0.184575 0.074 Uiso 1 1 calc R . . . .
H82B H 0.517635 0.536674 0.233567 0.074 Uiso 1 1 calc R . . . .
C83 C 0.5514(5) 0.6283(4) 0.2014(4) 0.067(2) Uani 1 1 d . . . . .
H83 H 0.566146 0.643225 0.236055 0.080 Uiso 1 1 calc R . . . .
C84 C 0.6291(5) 0.6015(5) 0.1607(4) 0.083(3) Uani 1 1 d . . . . .
H84A H 0.617559 0.592931 0.124281 0.125 Uiso 1 1 calc GR . . . .
H84B H 0.648082 0.561522 0.175928 0.125 Uiso 1 1 calc GR . . . .
H84C H 0.671012 0.633019 0.155916 0.125 Uiso 1 1 calc GR . . . .
C85 C 0.5095(6) 0.6862(4) 0.1762(4) 0.084(3) Uani 1 1 d . . . . .
H85A H 0.462792 0.703066 0.204555 0.126 Uiso 1 1 calc GR . . . .
H85B H 0.491506 0.671805 0.143587 0.126 Uiso 1 1 calc GR . . . .
H85C H 0.547974 0.720102 0.164832 0.126 Uiso 1 1 calc GR . . . .
O1A O 0.4029(4) 0.8414(3) 0.6673(3) 0.064(3) Uani 0.741(14) 1 d . . P D 1
O2A O 0.3470(6) 0.7631(4) 0.6348(6) 0.080(3) Uani 0.741(14) 1 d . . P D 1
O3A O 0.7537(3) 0.6706(2) 0.6161(2) 0.0488(10) Uani 1 1 d . . . . .
O4A O 0.7266(3) 0.8895(2) 0.51342(19) 0.0503(11) Uani 1 1 d . . . . .
O5A O 0.4316(3) 1.1915(2) 0.53821(18) 0.0451(10) Uani 1 1 d . . . . .
O6A O 0.2927(3) 1.0570(2) 0.71643(19) 0.0506(11) Uani 1 1 d . . . . .
O7A O 0.4286(3) 0.7480(2) 0.86233(19) 0.0523(11) Uani 1 1 d . . . . .
O8A O 0.6996(3) 0.8090(2) 0.71782(19) 0.0483(10) Uani 1 1 d . . . . .
O9A O 0.8332(3) 1.1110(2) 0.52883(18) 0.0509(11) Uani 1 1 d . . . . .
O10A O 0.5510(3) 1.1897(2) 0.6527(2) 0.0516(11) Uani 1 1 d . . . . .
O11A O 0.2692(3) 1.0818(2) 0.9370(2) 0.0590(13) Uani 1 1 d . . . . .
O12A O 0.5142(3) 0.9128(2) 0.9150(2) 0.0562(12) Uani 1 1 d . . . . .
O13A O 0.9682(2) 0.9022(2) 0.7481(2) 0.0485(10) Uani 1 1 d . . . . .
O14A O 0.8581(3) 1.1302(2) 0.6976(2) 0.0576(12) Uani 1 1 d . . . . .
O15A O 0.7275(3) 1.12989(19) 0.7494(2) 0.0465(10) Uani 1 1 d . . . . .
N1A N 0.5675(3) 0.8122(2) 0.6091(2) 0.0388(10) Uani 1 1 d . . . . .
N2A N 0.4035(10) 0.7854(12) 0.6543(8) 0.046(5) Uani 0.741(14) 1 d . . P D 1
N3A N 0.6013(3) 0.9318(2) 0.5636(2) 0.0380(10) Uani 1 1 d . . . . .
H3AD H 0.561210 0.923457 0.592155 0.046 Uiso 1 1 calc R . . . .
N4A N 0.4779(3) 1.0150(2) 0.61487(19) 0.0352(10) Uani 1 1 d . . . . .
N5A N 0.4009(3) 0.9848(2) 0.7201(2) 0.0397(11) Uani 1 1 d . . . . .
H5A H 0.451535 0.976170 0.702950 0.048 Uiso 1 1 calc R . . . .
N6A N 0.5082(3) 0.8968(2) 0.74640(19) 0.0362(10) Uani 1 1 d . . . . .
N7A N 0.6630(3) 0.9140(2) 0.6970(2) 0.0366(10) Uani 1 1 d . . . . .
H7AA H 0.622655 0.942703 0.706146 0.044 Uiso 1 1 calc R . . . .
N8A N 0.6546(3) 1.0367(2) 0.66202(19) 0.0352(10) Uani 1 1 d . . . . .
N9A N 0.5330(3) 1.1109(2) 0.7228(2) 0.0401(11) Uani 1 1 d . . . . .
H9A H 0.557101 1.075748 0.732413 0.048 Uiso 1 1 calc R . . . .
N10A N 0.4937(3) 1.0444(2) 0.8210(2) 0.0386(10) Uani 1 1 d . . . . .
N11A N 0.6087(3) 0.9606(2) 0.8433(2) 0.0404(11) Uani 1 1 d . . . . .
H11B H 0.613039 0.992833 0.819483 0.048 Uiso 1 1 calc R . . . .
N12A N 0.7441(3) 1.0095(2) 0.7834(2) 0.0365(10) Uani 1 1 d . . . . .
C1A C 0.4698(4) 0.7373(3) 0.6616(3) 0.0463(14) Uani 1 1 d . . . . .
C2A C 0.4504(4) 0.6788(4) 0.6882(3) 0.0546(17) Uani 1 1 d . . . . .
H2A H 0.395582 0.669350 0.703080 0.066 Uiso 1 1 calc R . . . .
C3A C 0.5137(4) 0.6332(3) 0.6928(3) 0.0558(17) Uani 1 1 d . . . . .
H3AE H 0.501163 0.594572 0.713245 0.067 Uiso 1 1 calc R . . . .
C4A C 0.5945(4) 0.6451(3) 0.6675(3) 0.0484(15) Uani 1 1 d . . . . .
H4A H 0.635991 0.613521 0.669103 0.058 Uiso 1 1 calc R . . . .
C5A C 0.6143(4) 0.7048(3) 0.6393(2) 0.0397(12) Uani 1 1 d . . . . .
C6A C 0.6972(4) 0.7191(3) 0.6120(3) 0.0415(13) Uani 1 1 d . . . . .
C7A C 0.7126(4) 0.7772(3) 0.5836(3) 0.0390(12) Uani 1 1 d . . . . .
H7AB H 0.766003 0.787224 0.565029 0.047 Uiso 1 1 calc R . . . .
C8A C 0.6456(4) 0.8214(3) 0.5831(2) 0.0382(12) Uani 1 1 d . . . . .
C9A C 0.5516(4) 0.7533(3) 0.6363(2) 0.0387(12) Uani 1 1 d . . . . .
C10A C 0.8389(4) 0.6785(3) 0.5871(3) 0.0553(17) Uani 1 1 d . . . . .
H10E H 0.861968 0.712485 0.605488 0.066 Uiso 1 1 calc R . . . .
H10F H 0.842851 0.691049 0.547578 0.066 Uiso 1 1 calc R . . . .
C11A C 0.8857(4) 0.6135(3) 0.5902(3) 0.0535(16) Uani 1 1 d . . . . .
H11C H 0.878390 0.600388 0.630338 0.064 Uiso 1 1 calc R . . . .
C12A C 0.8527(5) 0.5609(4) 0.5585(4) 0.067(2) Uani 1 1 d . . . . .
H12D H 0.795759 0.555086 0.576368 0.100 Uiso 1 1 calc GR . . . .
H12E H 0.883892 0.520392 0.559682 0.100 Uiso 1 1 calc GR . . . .
H12F H 0.857717 0.574228 0.519430 0.100 Uiso 1 1 calc GR . . . .
C13A C 0.9774(5) 0.6219(5) 0.5642(5) 0.084(3) Uani 1 1 d . . . . .
H13D H 0.984565 0.638204 0.525784 0.126 Uiso 1 1 calc GR . . . .
H13E H 1.006981 0.580334 0.563783 0.126 Uiso 1 1 calc GR . . . .
H13F H 0.998147 0.652425 0.586658 0.126 Uiso 1 1 calc GR . . . .
C14A C 0.6626(4) 0.8839(3) 0.5501(2) 0.0386(12) Uani 1 1 d . . . . .
C15A C 0.5952(3) 0.9921(3) 0.5371(2) 0.0321(11) Uani 1 1 d . . . . .
C16A C 0.6474(4) 1.0120(3) 0.4874(2) 0.0398(12) Uani 1 1 d . . . . .
H16A H 0.692875 0.985314 0.470161 0.048 Uiso 1 1 calc R . . . .
C17A C 0.6324(4) 1.0721(3) 0.4626(3) 0.0458(14) Uani 1 1 d . . . . .
H17A H 0.668385 1.084608 0.428827 0.055 Uiso 1 1 calc R . . . .
C18A C 0.5666(4) 1.1133(3) 0.4862(2) 0.0406(13) Uani 1 1 d . . . . .
H18A H 0.557600 1.152957 0.468588 0.049 Uiso 1 1 calc R . . . .
C19A C 0.5124(3) 1.0944(3) 0.5379(2) 0.0331(11) Uani 1 1 d . . . . .
C20A C 0.4422(4) 1.1351(3) 0.5650(2) 0.0366(12) Uani 1 1 d . . . . .
C21A C 0.3917(3) 1.1133(3) 0.6152(2) 0.0355(11) Uani 1 1 d . . . . .
H21A H 0.344365 1.137648 0.632990 0.043 Uiso 1 1 calc R . . . .
C22A C 0.4133(4) 1.0539(3) 0.6385(2) 0.0372(12) Uani 1 1 d . . . . .
C23A C 0.5259(3) 1.0348(3) 0.5642(2) 0.0331(11) Uani 1 1 d . . . . .
C24A C 0.3623(4) 1.2351(3) 0.5613(3) 0.0493(15) Uani 1 1 d . . . . .
H24C H 0.363056 1.247700 0.599869 0.059 Uiso 1 1 calc R . . . .
H24D H 0.311262 1.213745 0.562562 0.059 Uiso 1 1 calc R . . . .
C25A C 0.3684(5) 1.2949(3) 0.5228(3) 0.0551(17) Uani 1 1 d . . . . .
H25A H 0.379750 1.279743 0.483201 0.066 Uiso 1 1 calc R . . . .
C26A C 0.4379(7) 1.3350(5) 0.5289(6) 0.109(4) Uani 1 1 d . . . . .
H26D H 0.424540 1.355584 0.565722 0.164 Uiso 1 1 calc GR . . . .
H26E H 0.447024 1.367989 0.499539 0.164 Uiso 1 1 calc GR . . . .
H26F H 0.486881 1.307209 0.525305 0.164 Uiso 1 1 calc GR . . . .
C27A C 0.2865(6) 1.3353(4) 0.5351(4) 0.082(3) Uani 1 1 d . . . . .
H27D H 0.242026 1.306879 0.536307 0.124 Uiso 1 1 calc GR . . . .
H27E H 0.287457 1.367430 0.505381 0.124 Uiso 1 1 calc GR . . . .
H27F H 0.278632 1.357049 0.571187 0.124 Uiso 1 1 calc GR . . . .
C28A C 0.3619(4) 1.0326(3) 0.6958(2) 0.0396(12) Uani 1 1 d . . . . .
C29A C 0.3718(3) 0.9473(3) 0.7688(2) 0.0374(12) Uani 1 1 d . . . . .
C30A C 0.2957(4) 0.9544(3) 0.8052(2) 0.0426(13) Uani 1 1 d . . . . .
H30A H 0.259475 0.988779 0.800196 0.051 Uiso 1 1 calc R . . . .
C31A C 0.2722(4) 0.9091(3) 0.8507(3) 0.0471(14) Uani 1 1 d . . . . .
H31A H 0.221083 0.915258 0.876159 0.056 Uiso 1 1 calc R . . . .
C32A C 0.3224(4) 0.8569(3) 0.8581(3) 0.0488(15) Uani 1 1 d . . . . .
H32A H 0.304159 0.826253 0.886680 0.059 Uiso 1 1 calc R . . . .
C33A C 0.4029(4) 0.8494(3) 0.8219(3) 0.0423(13) Uani 1 1 d . . . . .
C34A C 0.4593(4) 0.7956(3) 0.8245(3) 0.0422(13) Uani 1 1 d . . . . .
C35A C 0.5389(4) 0.7953(3) 0.7916(2) 0.0394(12) Uani 1 1 d . . . . .
H35A H 0.576873 0.761060 0.793637 0.047 Uiso 1 1 calc R . . . .
C36A C 0.5603(3) 0.8494(3) 0.7545(2) 0.0357(11) Uani 1 1 d . . . . .
C37A C 0.4293(3) 0.8970(3) 0.7796(2) 0.0381(12) Uani 1 1 d . . . . .
C38A C 0.4740(4) 0.6858(3) 0.8590(3) 0.0512(15) Uani 1 1 d . . . . .
H38C H 0.521550 0.689092 0.875359 0.061 Uiso 1 1 calc R . . . .
H38D H 0.493103 0.672058 0.819537 0.061 Uiso 1 1 calc R . . . .
C39A C 0.4155(4) 0.6372(3) 0.8926(3) 0.0545(16) Uani 1 1 d . . . . .
H39A H 0.392770 0.654863 0.931007 0.065 Uiso 1 1 calc R . . . .
C40A C 0.3450(5) 0.6267(5) 0.8651(4) 0.080(3) Uani 1 1 d . . . . .
H40D H 0.315160 0.667693 0.863008 0.120 Uiso 1 1 calc GR . . . .
H40E H 0.308786 0.596084 0.887521 0.120 Uiso 1 1 calc GR . . . .
H40F H 0.366168 0.609646 0.827272 0.120 Uiso 1 1 calc GR . . . .
C41A C 0.4621(6) 0.5731(4) 0.8983(4) 0.081(3) Uani 1 1 d . . . . .
H41D H 0.477996 0.551878 0.861728 0.122 Uiso 1 1 calc GR . . . .
H41E H 0.427388 0.545193 0.925103 0.122 Uiso 1 1 calc GR . . . .
H41F H 0.510463 0.581355 0.911607 0.122 Uiso 1 1 calc GR . . . .
C42A C 0.6486(4) 0.8540(3) 0.7211(2) 0.0384(12) Uani 1 1 d . . . . .
C43A C 0.7339(3) 0.9362(3) 0.6593(2) 0.0339(11) Uani 1 1 d . . . . .
C44A C 0.8072(4) 0.9002(3) 0.6402(3) 0.0418(13) Uani 1 1 d . . . . .
H44A H 0.814922 0.858611 0.654855 0.050 Uiso 1 1 calc R . . . .
C45A C 0.8702(4) 0.9276(3) 0.5981(3) 0.0480(15) Uani 1 1 d . . . . .
H45A H 0.919514 0.903255 0.585539 0.058 Uiso 1 1 calc R . . . .
C46A C 0.8623(4) 0.9874(3) 0.5752(3) 0.0447(14) Uani 1 1 d . . . . .
H46A H 0.905073 1.003201 0.546909 0.054 Uiso 1 1 calc R . . . .
C47A C 0.7884(4) 1.0263(3) 0.5944(2) 0.0372(12) Uani 1 1 d . . . . .
C48A C 0.7246(3) 1.0010(3) 0.6386(2) 0.0332(11) Uani 1 1 d . . . . .
C49A C 0.7739(4) 1.0891(3) 0.5728(2) 0.0414(13) Uani 1 1 d . . . . .
C50A C 0.7011(4) 1.1246(3) 0.5964(2) 0.0403(13) Uani 1 1 d . . . . .
H50A H 0.689598 1.165805 0.582393 0.048 Uiso 1 1 calc R . . . .
C51A C 0.6459(3) 1.0964(3) 0.6417(2) 0.0352(11) Uani 1 1 d . . . . .
C52A C 0.8142(5) 1.1705(3) 0.5008(3) 0.0578(18) Uani 1 1 d . . . . .
H52C H 0.799956 1.205998 0.528226 0.069 Uiso 1 1 calc R . . . .
H52D H 0.767599 1.164733 0.484041 0.069 Uiso 1 1 calc R . . . .
C53A C 0.8896(5) 1.1868(4) 0.4544(3) 0.066(2) Uani 1 1 d . . . . .
H53A H 0.906858 1.148438 0.429818 0.079 Uiso 1 1 calc R . . . .
C54A C 0.9611(5) 1.2042(5) 0.4806(4) 0.082(3) Uani 1 1 d . . . . .
H54D H 0.943508 1.239504 0.507231 0.123 Uiso 1 1 calc GR . . . .
H54E H 1.006688 1.217289 0.450862 0.123 Uiso 1 1 calc GR . . . .
H54F H 0.978018 1.166553 0.500220 0.123 Uiso 1 1 calc GR . . . .
C55A C 0.8664(6) 1.2432(4) 0.4186(4) 0.075(2) Uani 1 1 d . . . . .
H55D H 0.821554 1.231269 0.402713 0.113 Uiso 1 1 calc GR . . . .
H55E H 0.913013 1.252728 0.388259 0.113 Uiso 1 1 calc GR . . . .
H55F H 0.849827 1.281246 0.442233 0.113 Uiso 1 1 calc GR . . . .
C56A C 0.5706(3) 1.1375(3) 0.6723(3) 0.0387(12) Uani 1 1 d . . . . .
C57A C 0.4603(3) 1.1321(3) 0.7622(3) 0.0413(13) Uani 1 1 d . . . . .
C58A C 0.4095(4) 1.1842(3) 0.7517(3) 0.0502(15) Uani 1 1 d . . . . .
H58A H 0.423345 1.208620 0.718146 0.060 Uiso 1 1 calc R . . . .
C59A C 0.3365(4) 1.1989(3) 0.7929(3) 0.0547(17) Uani 1 1 d . . . . .
H59A H 0.303231 1.234962 0.786982 0.066 Uiso 1 1 calc R . . . .
C60A C 0.3126(4) 1.1623(4) 0.8414(3) 0.0549(17) Uani 1 1 d . . . . .
H60A H 0.262580 1.172612 0.867032 0.066 Uiso 1 1 calc R . . . .
C61A C 0.3637(4) 1.1088(3) 0.8530(3) 0.0435(13) Uani 1 1 d . . . . .
C62A C 0.3433(4) 1.0672(3) 0.9010(3) 0.0492(15) Uani 1 1 d . . . . .
C63A C 0.3978(4) 1.0179(3) 0.9096(3) 0.0482(15) Uani 1 1 d . . . . .
H63A H 0.385948 0.991449 0.941989 0.058 Uiso 1 1 calc R . . . .
C64A C 0.4730(3) 1.0082(3) 0.8677(3) 0.0402(13) Uani 1 1 d . . . . .
C65A C 0.4395(3) 1.0935(3) 0.8126(3) 0.0394(12) Uani 1 1 d . . . . .
C66A C 0.2434(4) 1.0392(4) 0.9857(3) 0.063(2) Uani 1 1 d . . . . .
H66E H 0.275549 1.045981 1.013716 0.075 Uiso 1 1 calc R . . . .
H66F H 0.251140 0.993661 0.973971 0.075 Uiso 1 1 calc R . . . .
C67A C 0.1532(5) 1.0561(4) 1.0111(4) 0.083(3) Uani 1 1 d . . . . .
H67A H 0.146846 1.102430 1.022025 0.100 Uiso 1 1 calc R . . . .
C68A C 0.1030(5) 1.0453(5) 0.9687(6) 0.107(4) Uani 1 1 d . . . . .
H68D H 0.119718 1.074011 0.936577 0.160 Uiso 1 1 calc GR . . . .
H68E H 0.045705 1.054280 0.986228 0.160 Uiso 1 1 calc GR . . . .
H68F H 0.111161 1.000578 0.956064 0.160 Uiso 1 1 calc GR . . . .
C69A C 0.1239(6) 1.0142(5) 1.0649(5) 0.104(4) Uani 1 1 d . . . . .
H69D H 0.130326 0.968640 1.054741 0.157 Uiso 1 1 calc GR . . . .
H69E H 0.066907 1.025262 1.081641 0.157 Uiso 1 1 calc GR . . . .
H69F H 0.156286 1.022492 1.091921 0.157 Uiso 1 1 calc GR . . . .
C70A C 0.5332(4) 0.9547(3) 0.8783(3) 0.0423(13) Uani 1 1 d . . . . .
C71A C 0.6807(4) 0.9215(3) 0.8403(2) 0.0394(12) Uani 1 1 d . . . . .
C72A C 0.6858(4) 0.8618(3) 0.8662(3) 0.0446(14) Uani 1 1 d . . . . .
H72A H 0.639187 0.844394 0.889562 0.054 Uiso 1 1 calc R . . . .
C73A C 0.7630(4) 0.8272(3) 0.8567(3) 0.0484(15) Uani 1 1 d . . . . .
H73A H 0.766542 0.787228 0.875243 0.058 Uiso 1 1 calc R . . . .
C74A C 0.8322(4) 0.8496(3) 0.8217(3) 0.0465(14) Uani 1 1 d . . . . .
H74A H 0.881546 0.824595 0.815281 0.056 Uiso 1 1 calc R . . . .
C75A C 0.8286(3) 0.9109(3) 0.7952(2) 0.0373(12) Uani 1 1 d . . . . .
C76A C 0.8980(3) 0.9406(3) 0.7584(3) 0.0405(13) Uani 1 1 d . . . . .
C77A C 0.8893(4) 1.0023(3) 0.7371(3) 0.0406(13) Uani 1 1 d . . . . .
H77A H 0.934077 1.022390 0.713931 0.049 Uiso 1 1 calc R . . . .
C78A C 0.8105(3) 1.0347(3) 0.7512(2) 0.0378(12) Uani 1 1 d . . . . .
C79A C 0.7529(3) 0.9484(3) 0.8050(2) 0.0364(12) Uani 1 1 d . . . . .
C80A C 0.8029(4) 1.1031(3) 0.7292(3) 0.0415(13) Uani 1 1 d . . . . .
C81A C 0.7163(4) 1.1975(3) 0.7323(4) 0.0560(18) Uani 1 1 d . . . . .
H81D H 0.730055 1.200612 0.691368 0.084 Uiso 1 1 calc GR . . . .
H81E H 0.751658 1.224397 0.747503 0.084 Uiso 1 1 calc GR . . . .
H81F H 0.659910 1.212360 0.746824 0.084 Uiso 1 1 calc GR . . . .
C82A C 1.0414(3) 0.9289(3) 0.7123(3) 0.0467(14) Uani 1 1 d . . . . .
H82C H 1.053841 0.969172 0.728592 0.056 Uiso 1 1 calc R . . . .
H82D H 1.032884 0.938422 0.674416 0.056 Uiso 1 1 calc R . . . .
C83A C 1.1120(4) 0.8780(3) 0.7087(3) 0.0510(16) Uani 1 1 d . . . . .
H83A H 1.098173 0.837704 0.692187 0.061 Uiso 1 1 calc R . . . .
C84A C 1.1889(4) 0.9043(4) 0.6695(4) 0.074(2) Uani 1 1 d . . . . .
H84D H 1.180090 0.910401 0.631735 0.112 Uiso 1 1 calc GR . . . .
H84E H 1.234772 0.873639 0.668211 0.112 Uiso 1 1 calc GR . . . .
H84F H 1.200544 0.945541 0.683847 0.112 Uiso 1 1 calc GR . . . .
C85A C 1.1250(5) 0.8629(4) 0.7681(4) 0.071(2) Uani 1 1 d . . . . .
H85D H 1.129468 0.903083 0.787066 0.106 Uiso 1 1 calc GR . . . .
H85E H 1.174726 0.836087 0.764956 0.106 Uiso 1 1 calc GR . . . .
H85F H 1.079025 0.839903 0.789789 0.106 Uiso 1 1 calc GR . . . .
O16 O 0.3734(3) 0.5295(4) 0.7239(3) 0.0842(18) Uani 1 1 d . . . . .
H16B H 0.325501 0.540606 0.739054 0.126 Uiso 1 1 calc GR . . . .
C86 C 0.3791(5) 0.5114(5) 0.6672(4) 0.078(2) Uani 1 1 d . . . . .
H86A H 0.396417 0.547745 0.642212 0.118 Uiso 1 1 d R . . . .
H86B H 0.326127 0.498695 0.663242 0.118 Uiso 1 1 d R . . . .
H86C H 0.418517 0.475145 0.657292 0.118 Uiso 1 1 d R . . . .
C0AA C 0.3150(18) 0.3133(11) 0.0268(12) 0.064(7) Uani 0.38(2) 1 d . . P B 2
H0AA H 0.320901 0.289589 0.060929 0.076 Uiso 0.38(2) 1 calc R . P B 2
H0AB H 0.262173 0.304702 0.018841 0.076 Uiso 0.38(2) 1 calc R . P B 2
C1AA C 0.3849(15) 0.2971(12) -0.0231(12) 0.081(9) Uani 0.38(2) 1 d . . P B 2
H1AA H 0.380349 0.326661 -0.054766 0.097 Uiso 0.38(2) 1 calc R . P B 2
C2AA C 0.3708(17) 0.2254(15) -0.0402(15) 0.085(10) Uani 0.38(2) 1 d . . P B 2
H2AA H 0.320082 0.224923 -0.052405 0.127 Uiso 0.38(2) 1 calc GR . P B 2
H2AB H 0.367903 0.196871 -0.007802 0.127 Uiso 0.38(2) 1 calc GR . P B 2
H2AC H 0.415731 0.210715 -0.070827 0.127 Uiso 0.38(2) 1 calc GR . P B 2
C3AA C 0.471(3) 0.300(3) -0.013(2) 0.117(19) Uani 0.38(2) 1 d . . P B 2
H3AA H 0.482210 0.262803 0.008915 0.175 Uiso 0.38(2) 1 calc GR . P B 2
H3AB H 0.473769 0.339580 0.007993 0.175 Uiso 0.38(2) 1 calc GR . P B 2
H3AC H 0.510360 0.301000 -0.048849 0.175 Uiso 0.38(2) 1 calc GR . P B 2
O1B O 0.3491(13) 0.7914(12) 0.7137(10) 0.073(8) Uani 0.259(14) 1 d D . P D 2
O2B O 0.387(2) 0.795(2) 0.6211(15) 0.111(17) Uani 0.259(14) 1 d D . P D 2
N2B N 0.393(3) 0.779(4) 0.6678(11) 0.052(16) Uani 0.259(14) 1 d D . P D 2
O17 O 0.3618(19) 0.7258(15) 0.4406(13) 0.106(11) Uani 0.259(12) 1 d . . P C 2
H17B H 0.372977 0.754223 0.415962 0.158 Uiso 0.259(12) 1 d R . P C 2
C87 C 0.349(3) 0.728(2) 0.501(2) 0.123(19) Uani 0.259(12) 1 d . . P C 2
H87A H 0.316354 0.691998 0.517218 0.184 Uiso 0.259(12) 1 calc GR . P C 2
H87B H 0.320015 0.768561 0.514344 0.184 Uiso 0.259(12) 1 calc GR . P C 2
H87C H 0.400904 0.724896 0.510869 0.184 Uiso 0.259(12) 1 calc GR . P C 2
C4AA C -0.426(2) 0.4594(18) 0.4946(19) 0.086(12) Uani 0.259(12) 1 d . . P C 2
H4AA H -0.428889 0.421130 0.472751 0.129 Uiso 0.259(12) 1 calc GR . P C 2
H4AB H -0.417835 0.496983 0.469791 0.129 Uiso 0.259(12) 1 calc GR . P C 2
H4AC H -0.475582 0.465920 0.523609 0.129 Uiso 0.259(12) 1 calc GR . P C 2
C5AA C -0.351(4) 0.450(3) 0.523(3) 0.070(15) Uani 0.259(12) 1 d . . P C 2
H5AA H -0.343180 0.403503 0.532905 0.084 Uiso 0.259(12) 1 calc R . P C 2
C6AA C -0.375(3) 0.495(2) 0.5847(18) 0.079(13) Uani 0.259(12) 1 d . . P C 2
H6AA H -0.408909 0.532812 0.579526 0.119 Uiso 0.259(12) 1 calc GR . P C 2
H6AB H -0.325133 0.508888 0.593477 0.119 Uiso 0.259(12) 1 calc GR . P C 2
H6AC H -0.404128 0.468784 0.615601 0.119 Uiso 0.259(12) 1 calc GR . P C 2
C8AA C 0.365(3) 0.8438(17) 0.059(2) 0.086(6) Uani 0.242(11) 1 d D U P A 2
H8AA H 0.415733 0.816284 0.052901 0.103 Uiso 0.242(11) 1 calc R . P A 2
C9AA C 0.337(2) 0.8325(18) 0.0069(14) 0.075(10) Uani 0.242(11) 1 d D U P A 2
H9AA H 0.279575 0.845973 0.012847 0.112 Uiso 0.242(11) 1 calc GR . P A 2
H9AB H 0.344037 0.786713 -0.002393 0.112 Uiso 0.242(11) 1 calc GR . P A 2
H9AC H 0.368575 0.857405 -0.023984 0.112 Uiso 0.242(11) 1 calc GR . P A 2
C0BA C 0.395850 0.9131(17) 0.061(2) 0.122(11) Uani 0.242(11) 1 d D U P A 2
H0BA H 0.454621 0.910549 0.056187 0.182 Uiso 0.242(11) 1 calc GR . P A 2
H0BB H 0.370338 0.932839 0.097134 0.182 Uiso 0.242(11) 1 calc GR . P A 2
H0BC H 0.382039 0.939323 0.030743 0.182 Uiso 0.242(11) 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 N2 1.184(8) . ?
O2 N2 1.210(8) . ?
O3 C6 1.357(8) . ?
O3 C10 1.441(10) . ?
O4 C14 1.225(8) . ?
O5 C20 1.357(7) . ?
O5 C24 1.444(8) . ?
O6 C28 1.231(7) . ?
O7 C34 1.354(7) . ?
O7 C38 1.443(7) . ?
O8 C42 1.230(7) . ?
O9 C49 1.348(8) . ?
O9 C52 1.426(13) . ?
O9 C0AA 1.62(2) . ?
O10 C56 1.221(7) . ?
O11 C62 1.363(8) . ?
O11 C66 1.431(10) . ?
O12 C70 1.217(8) . ?
O13 C76 1.352(8) . ?
O13 C82 1.430(9) . ?
O14 C80 1.208(8) . ?
O15 C80 1.321(8) . ?
O15 C81 1.450(7) . ?
N1 C8 1.315(9) . ?
N1 C9 1.367(8) . ?
N2 C1 1.463(9) . ?
N3 C14 1.355(8) . ?
N3 C15 1.402(8) . ?
N4 C22 1.311(7) . ?
N4 C23 1.361(7) . ?
N5 C28 1.335(7) . ?
N5 C29 1.403(7) . ?
N6 C36 1.310(7) . ?
N6 C37 1.365(7) . ?
N7 C42 1.358(7) . ?
N7 C43 1.395(7) . ?
N8 C48 1.370(7) . ?
N8 C51 1.311(7) . ?
N9 C56 1.358(8) . ?
N9 C57 1.403(8) . ?
N10 C64 1.318(8) . ?
N10 C65 1.353(8) . ?
N11 C70 1.360(8) . ?
N11 C71 1.387(8) . ?
N12 C78 1.309(8) . ?
N12 C79 1.362(8) . ?
C1 C2 1.358(10) . ?
C1 C9 1.413(10) . ?
C2 C3 1.386(11) . ?
C3 C4 1.373(12) . ?
C4 C5 1.414(10) . ?
C5 C6 1.421(10) . ?
C5 C9 1.420(9) . ?
C6 C7 1.371(10) . ?
C7 C8 1.417(9) . ?
C8 C14 1.516(10) . ?
C10 C11 1.505(13) . ?
C10 C8AA 1.39(4) . ?
C11 C12 1.428(18) . ?
C11 C13 1.472(16) . ?
C15 C16 1.380(8) . ?
C15 C23 1.427(8) . ?
C16 C17 1.407(9) . ?
C17 C18 1.367(10) . ?
C18 C19 1.411(8) . ?
C19 C20 1.423(9) . ?
C19 C23 1.411(8) . ?
C20 C21 1.375(9) . ?
C21 C22 1.403(8) . ?
C22 C28 1.515(8) . ?
C24 C25 1.528(9) . ?
C25 C26 1.529(11) . ?
C25 C27 1.500(10) . ?
C29 C30 1.381(8) . ?
C29 C37 1.412(8) . ?
C30 C31 1.408(9) . ?
C31 C32 1.375(9) . ?
C32 C33 1.395(9) . ?
C33 C34 1.427(8) . ?
C33 C37 1.409(8) . ?
C34 C35 1.378(8) . ?
C35 C36 1.408(8) . ?
C36 C42 1.507(8) . ?
C38 C39 1.518(8) . ?
C39 C40 1.524(11) . ?
C39 C41 1.517(10) . ?
C43 C44 1.374(8) . ?
C43 C48 1.432(8) . ?
C44 C45 1.404(9) . ?
C45 C46 1.369(9) . ?
C46 C47 1.411(9) . ?
C47 C48 1.403(8) . ?
C47 C49 1.428(9) . ?
C49 C50 1.384(9) . ?
C50 C51 1.403(8) . ?
C51 C56 1.513(9) . ?
C52 C53 1.514(18) . ?
C53 C54 1.53(2) . ?
C53 C55 1.525(17) . ?
C57 C58 1.379(9) . ?
C57 C65 1.424(9) . ?
C58 C59 1.409(10) . ?
C59 C60 1.350(11) . ?
C60 C61 1.416(9) . ?
C61 C62 1.424(10) . ?
C61 C65 1.418(9) . ?
C62 C63 1.364(10) . ?
C63 C64 1.403(9) . ?
C64 C70 1.498(9) . ?
C66 C67 1.557(17) . ?
C66 C5AA 1.30(7) . ?
C67 C68 1.51(2) . ?
C67 C69 1.54(3) . ?
C71 C72 1.377(9) . ?
C71 C79 1.435(9) . ?
C72 C73 1.416(10) . ?
C73 C74 1.359(11) . ?
C74 C75 1.417(9) . ?
C75 C76 1.427(9) . ?
C75 C79 1.404(9) . ?
C76 C77 1.369(9) . ?
C77 C78 1.399(9) . ?
C78 C80 1.517(9) . ?
C82 C83 1.524(10) . ?
C83 C84 1.514(12) . ?
C83 C85 1.534(12) . ?
O1A N2A 1.19(2) . ?
O2A N2A 1.25(2) . ?
O3A C6A 1.352(7) . ?
O3A C10A 1.445(8) . ?
O4A C14A 1.225(7) . ?
O5A C20A 1.335(7) . ?
O5A C24A 1.433(7) . ?
O6A C28A 1.229(7) . ?
O7A C34A 1.358(7) . ?
O7A C38A 1.439(8) . ?
O8A C42A 1.212(7) . ?
O9A C49A 1.356(7) . ?
O9A C52A 1.439(8) . ?
O10A C56A 1.220(7) . ?
O11A C62A 1.356(7) . ?
O11A C66A 1.444(9) . ?
O12A C70A 1.219(7) . ?
O13A C76A 1.353(7) . ?
O13A C82A 1.445(7) . ?
O14A C80A 1.201(7) . ?
O15A C80A 1.332(7) . ?
O15A C81A 1.451(7) . ?
N1A C8A 1.330(7) . ?
N1A C9A 1.367(7) . ?
N2A C1A 1.485(17) . ?
N3A C14A 1.365(7) . ?
N3A C15A 1.389(7) . ?
N4A C22A 1.326(7) . ?
N4A C23A 1.361(7) . ?
N5A C28A 1.349(7) . ?
N5A C29A 1.391(7) . ?
N6A C36A 1.312(7) . ?
N6A C37A 1.370(7) . ?
N7A C42A 1.356(7) . ?
N7A C43A 1.402(7) . ?
N8A C48A 1.353(7) . ?
N8A C51A 1.321(7) . ?
N9A C56A 1.351(7) . ?
N9A C57A 1.406(7) . ?
N10A C64A 1.321(8) . ?
N10A C65A 1.362(7) . ?
N11A C70A 1.351(7) . ?
N11A C71A 1.398(7) . ?
N12A C78A 1.318(7) . ?
N12A C79A 1.358(7) . ?
C1A C2A 1.362(9) . ?
C1A C9A 1.411(8) . ?
C1A N2B 1.47(4) . ?
C2A C3A 1.398(10) . ?
C3A C4A 1.375(9) . ?
C4A C5A 1.403(8) . ?
C5A C6A 1.428(8) . ?
C5A C9A 1.419(8) . ?
C6A C7A 1.366(8) . ?
C7A C8A 1.405(8) . ?
C8A C14A 1.495(8) . ?
C10A C11A 1.517(9) . ?
C11A C12A 1.522(11) . ?
C11A C13A 1.529(10) . ?
C15A C16A 1.374(8) . ?
C15A C23A 1.446(7) . ?
C16A C17A 1.394(8) . ?
C17A C18A 1.366(8) . ?
C18A C19A 1.417(8) . ?
C19A C20A 1.432(8) . ?
C19A C23A 1.395(7) . ?
C20A C21A 1.382(8) . ?
C21A C22A 1.395(8) . ?
C22A C28A 1.514(8) . ?
C24A C25A 1.515(9) . ?
C25A C26A 1.488(12) . ?
C25A C27A 1.531(10) . ?
C29A C30A 1.366(8) . ?
C29A C37A 1.433(8) . ?
C30A C31A 1.418(9) . ?
C31A C32A 1.358(9) . ?
C32A C33A 1.423(9) . ?
C33A C34A 1.422(8) . ?
C33A C37A 1.406(8) . ?
C34A C35A 1.377(8) . ?
C35A C36A 1.415(8) . ?
C36A C42A 1.512(8) . ?
C38A C39A 1.515(9) . ?
C39A C40A 1.505(11) . ?
C39A C41A 1.511(11) . ?
C43A C44A 1.382(8) . ?
C43A C48A 1.420(8) . ?
C44A C45A 1.409(9) . ?
C45A C46A 1.345(9) . ?
C46A C47A 1.419(8) . ?
C47A C48A 1.427(7) . ?
C47A C49A 1.408(8) . ?
C49A C50A 1.389(8) . ?
C50A C51A 1.390(8) . ?
C51A C56A 1.518(8) . ?
C52A C53A 1.520(10) . ?
C53A C54A 1.534(12) . ?
C53A C55A 1.517(11) . ?
C57A C58A 1.385(9) . ?
C57A C65A 1.420(9) . ?
C58A C59A 1.401(9) . ?
C59A C60A 1.366(10) . ?
C60A C61A 1.418(9) . ?
C61A C62A 1.410(10) . ?
C61A C65A 1.427(8) . ?
C62A C63A 1.369(9) . ?
C63A C64A 1.420(8) . ?
C64A C70A 1.508(8) . ?
C66A C67A 1.512(10) . ?
C67A C68A 1.489(15) . ?
C67A C69A 1.535(14) . ?
C71A C72A 1.369(8) . ?
C71A C79A 1.430(8) . ?
C72A C73A 1.412(9) . ?
C73A C74A 1.356(9) . ?
C74A C75A 1.400(8) . ?
C75A C76A 1.438(8) . ?
C75A C79A 1.418(8) . ?
C76A C77A 1.367(8) . ?
C77A C78A 1.412(8) . ?
C78A C80A 1.497(8) . ?
C82A C83A 1.520(8) . ?
C83A C84A 1.521(10) . ?
C83A C85A 1.521(10) . ?
O16 C86 1.400(10) . ?
C0AA C1AA 1.49(4) . ?
C1AA C2AA 1.57(3) . ?
C1AA C3AA 1.51(5) . ?
O1B N2B 1.198(10) . ?
O2B N2B 1.199(10) . ?
O17 C87 1.41(6) . ?
C4AA C5AA 1.57(6) . ?
C5AA C6AA 1.71(8) . ?
C8AA C9AA 1.46(5) . ?
C8AA C0BA 1.539(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
C6 O3 C10 118.8(7) . . ?
C20 O5 C24 117.6(5) . . ?
C34 O7 C38 117.9(5) . . ?
C49 O9 C52 122.9(8) . . ?
C49 O9 C0AA 106.8(10) . . ?
C62 O11 C66 117.2(6) . . ?
C76 O13 C82 117.2(6) . . ?
C80 O15 C81 115.8(6) . . ?
C8 N1 C9 116.9(6) . . ?
O1 N2 O2 123.5(7) . . ?
O1 N2 C1 120.0(7) . . ?
O2 N2 C1 116.4(6) . . ?
C14 N3 C15 129.5(5) . . ?
C22 N4 C23 116.5(5) . . ?
C28 N5 C29 131.3(5) . . ?
C36 N6 C37 117.2(5) . . ?
C42 N7 C43 129.5(5) . . ?
C51 N8 C48 116.6(5) . . ?
C56 N9 C57 128.9(5) . . ?
C64 N10 C65 117.9(6) . . ?
C70 N11 C71 130.9(6) . . ?
C78 N12 C79 116.9(5) . . ?
C2 C1 N2 119.2(7) . . ?
C2 C1 C9 123.6(7) . . ?
C9 C1 N2 117.1(6) . . ?
C1 C2 C3 119.2(8) . . ?
C4 C3 C2 120.4(7) . . ?
C3 C4 C5 120.7(7) . . ?
C4 C5 C6 124.2(7) . . ?
C4 C5 C9 119.6(7) . . ?
C9 C5 C6 116.2(6) . . ?
O3 C6 C5 114.9(7) . . ?
O3 C6 C7 124.4(7) . . ?
C7 C6 C5 120.6(6) . . ?
C6 C7 C8 117.4(7) . . ?
N1 C8 C7 125.1(7) . . ?
N1 C8 C14 118.2(5) . . ?
C7 C8 C14 116.7(6) . . ?
N1 C9 C1 120.3(6) . . ?
N1 C9 C5 123.5(6) . . ?
C1 C9 C5 116.2(6) . . ?
O3 C10 C11 108.4(8) . . ?
C8AA C10 O3 125(2) . . ?
C12 C11 C10 115.7(11) . . ?
C12 C11 C13 110.9(11) . . ?
C13 C11 C10 107.6(9) . . ?
O4 C14 N3 125.1(6) . . ?
O4 C14 C8 122.2(6) . . ?
N3 C14 C8 112.7(5) . . ?
N3 C15 C23 115.3(5) . . ?
C16 C15 N3 125.4(6) . . ?
C16 C15 C23 119.3(6) . . ?
C15 C16 C17 119.5(6) . . ?
C18 C17 C16 122.9(6) . . ?
C17 C18 C19 118.2(6) . . ?
C18 C19 C20 122.5(6) . . ?
C18 C19 C23 120.4(6) . . ?
C23 C19 C20 117.1(5) . . ?
O5 C20 C19 116.9(5) . . ?
O5 C20 C21 123.9(6) . . ?
C21 C20 C19 119.2(5) . . ?
C20 C21 C22 117.8(6) . . ?
N4 C22 C21 125.7(5) . . ?
N4 C22 C28 115.6(5) . . ?
C21 C22 C28 118.7(5) . . ?
N4 C23 C15 116.9(5) . . ?
N4 C23 C19 123.4(5) . . ?
C19 C23 C15 119.6(5) . . ?
O5 C24 C25 109.3(6) . . ?
C24 C25 C26 110.9(6) . . ?
C27 C25 C24 111.9(6) . . ?
C27 C25 C26 112.3(7) . . ?
O6 C28 N5 126.3(6) . . ?
O6 C28 C22 121.5(5) . . ?
N5 C28 C22 112.2(5) . . ?
N5 C29 C37 115.2(5) . . ?
C30 C29 N5 123.8(5) . . ?
C30 C29 C37 120.9(5) . . ?
C29 C30 C31 119.1(6) . . ?
C32 C31 C30 121.0(6) . . ?
C31 C32 C33 120.1(6) . . ?
C32 C33 C34 123.5(6) . . ?
C32 C33 C37 120.0(6) . . ?
C37 C33 C34 116.4(5) . . ?
O7 C34 C33 113.4(5) . . ?
O7 C34 C35 126.1(6) . . ?
C35 C34 C33 120.5(5) . . ?
C34 C35 C36 116.8(5) . . ?
N6 C36 C35 125.6(5) . . ?
N6 C36 C42 116.4(5) . . ?
C35 C36 C42 117.9(5) . . ?
N6 C37 C29 117.8(5) . . ?
N6 C37 C33 123.3(5) . . ?
C33 C37 C29 118.8(5) . . ?
O7 C38 C39 105.5(5) . . ?
C38 C39 C40 109.9(6) . . ?
C41 C39 C38 109.4(6) . . ?
C41 C39 C40 110.2(7) . . ?
O8 C42 N7 124.3(5) . . ?
O8 C42 C36 122.8(5) . . ?
N7 C42 C36 113.0(5) . . ?
N7 C43 C48 114.9(5) . . ?
C44 C43 N7 125.2(5) . . ?
C44 C43 C48 119.9(5) . . ?
C43 C44 C45 119.8(6) . . ?
C46 C45 C44 121.5(6) . . ?
C45 C46 C47 119.6(6) . . ?
C46 C47 C49 122.7(6) . . ?
C48 C47 C46 119.9(5) . . ?
C48 C47 C49 117.4(6) . . ?
N8 C48 C43 117.4(5) . . ?
N8 C48 C47 123.5(5) . . ?
C47 C48 C43 119.0(5) . . ?
O9 C49 C47 115.8(6) . . ?
O9 C49 C50 125.3(6) . . ?
C50 C49 C47 118.9(6) . . ?
C49 C50 C51 117.9(5) . . ?
N8 C51 C50 125.6(6) . . ?
N8 C51 C56 117.6(5) . . ?
C50 C51 C56 116.9(5) . . ?
O9 C52 C53 107.8(10) . . ?
C52 C53 C54 110.1(12) . . ?
C52 C53 C55 108.5(10) . . ?
C55 C53 C54 112.5(13) . . ?
O10 C56 N9 124.7(6) . . ?
O10 C56 C51 122.1(6) . . ?
N9 C56 C51 113.1(5) . . ?
N9 C57 C65 115.4(5) . . ?
C58 C57 N9 124.2(6) . . ?
C58 C57 C65 120.4(6) . . ?
C57 C58 C59 118.9(7) . . ?
C60 C59 C58 122.6(7) . . ?
C59 C60 C61 119.6(7) . . ?
C60 C61 C62 124.2(7) . . ?
C60 C61 C65 119.4(6) . . ?
C65 C61 C62 116.4(6) . . ?
O11 C62 C61 114.2(6) . . ?
O11 C62 C63 125.9(7) . . ?
C63 C62 C61 119.8(6) . . ?
C62 C63 C64 118.7(7) . . ?
N10 C64 C63 123.9(6) . . ?
N10 C64 C70 117.8(6) . . ?
C63 C64 C70 118.1(6) . . ?
N10 C65 C57 117.8(6) . . ?
N10 C65 C61 123.2(6) . . ?
C61 C65 C57 119.0(6) . . ?
O11 C66 C67 104.7(10) . . ?
C5AA C66 O11 125(3) . . ?
C68 C67 C66 110.6(15) . . ?
C68 C67 C69 112.6(15) . . ?
C69 C67 C66 105.3(13) . . ?
O12 C70 N11 124.7(6) . . ?
O12 C70 C64 123.7(6) . . ?
N11 C70 C64 111.7(5) . . ?
N11 C71 C79 115.3(5) . . ?
C72 C71 N11 125.2(6) . . ?
C72 C71 C79 119.5(6) . . ?
C71 C72 C73 118.7(7) . . ?
C74 C73 C72 123.3(6) . . ?
C73 C74 C75 118.5(7) . . ?
C74 C75 C76 123.4(6) . . ?
C79 C75 C74 119.9(6) . . ?
C79 C75 C76 116.7(6) . . ?
O13 C76 C75 115.9(6) . . ?
O13 C76 C77 124.9(6) . . ?
C77 C76 C75 119.2(6) . . ?
C76 C77 C78 118.5(6) . . ?
N12 C78 C77 124.9(6) . . ?
N12 C78 C80 117.5(6) . . ?
C77 C78 C80 117.6(6) . . ?
N12 C79 C71 116.5(5) . . ?
N12 C79 C75 123.6(6) . . ?
C75 C79 C71 119.9(6) . . ?
O14 C80 O15 125.4(6) . . ?
O14 C80 C78 122.3(6) . . ?
O15 C80 C78 112.3(6) . . ?
O13 C82 C83 108.7(6) . . ?
C82 C83 C85 109.6(7) . . ?
C84 C83 C82 109.3(7) . . ?
C84 C83 C85 112.9(7) . . ?
C6A O3A C10A 118.8(5) . . ?
C20A O5A C24A 119.8(5) . . ?
C34A O7A C38A 118.3(5) . . ?
C49A O9A C52A 117.2(5) . . ?
C62A O11A C66A 117.4(6) . . ?
C76A O13A C82A 117.5(5) . . ?
C80A O15A C81A 114.6(5) . . ?
C8A N1A C9A 116.5(5) . . ?
O1A N2A O2A 122.0(13) . . ?
O1A N2A C1A 122.0(14) . . ?
O2A N2A C1A 116.0(18) . . ?
C14A N3A C15A 128.4(5) . . ?
C22A N4A C23A 117.0(5) . . ?
C28A N5A C29A 129.9(5) . . ?
C36A N6A C37A 117.9(5) . . ?
C42A N7A C43A 129.5(5) . . ?
C51A N8A C48A 117.6(5) . . ?
C56A N9A C57A 129.6(5) . . ?
C64A N10A C65A 117.9(5) . . ?
C70A N11A C71A 129.0(5) . . ?
C78A N12A C79A 117.3(5) . . ?
C2A C1A N2A 120.2(11) . . ?
C2A C1A C9A 122.9(6) . . ?
C2A C1A N2B 108(3) . . ?
C9A C1A N2A 116.8(11) . . ?
C9A C1A N2B 129(3) . . ?
C1A C2A C3A 119.3(6) . . ?
C4A C3A C2A 120.6(6) . . ?
C3A C4A C5A 120.0(6) . . ?
C4A C5A C6A 121.9(6) . . ?
C4A C5A C9A 120.6(6) . . ?
C9A C5A C6A 117.5(5) . . ?
O3A C6A C5A 114.4(5) . . ?
O3A C6A C7A 126.2(6) . . ?
C7A C6A C5A 119.4(5) . . ?
C6A C7A C8A 118.3(6) . . ?
N1A C8A C7A 125.4(5) . . ?
N1A C8A C14A 116.7(5) . . ?
C7A C8A C14A 117.9(5) . . ?
N1A C9A C1A 120.5(5) . . ?
N1A C9A C5A 123.0(5) . . ?
C1A C9A C5A 116.5(5) . . ?
O3A C10A C11A 107.8(5) . . ?
C10A C11A C12A 110.2(6) . . ?
C10A C11A C13A 109.0(6) . . ?
C12A C11A C13A 110.7(7) . . ?
O4A C14A N3A 124.2(5) . . ?
O4A C14A C8A 121.0(5) . . ?
N3A C14A C8A 114.8(5) . . ?
N3A C15A C23A 115.5(5) . . ?
C16A C15A N3A 125.2(5) . . ?
C16A C15A C23A 119.2(5) . . ?
C15A C16A C17A 120.3(5) . . ?
C18A C17A C16A 122.2(6) . . ?
C17A C18A C19A 118.7(5) . . ?
C18A C19A C20A 121.8(5) . . ?
C23A C19A C18A 120.6(5) . . ?
C23A C19A C20A 117.6(5) . . ?
O5A C20A C19A 115.5(5) . . ?
O5A C20A C21A 125.9(5) . . ?
C21A C20A C19A 118.5(5) . . ?
C20A C21A C22A 118.5(5) . . ?
N4A C22A C21A 124.7(5) . . ?
N4A C22A C28A 116.7(5) . . ?
C21A C22A C28A 118.6(5) . . ?
N4A C23A C15A 117.7(5) . . ?
N4A C23A C19A 123.4(5) . . ?
C19A C23A C15A 118.9(5) . . ?
O5A C24A C25A 107.5(5) . . ?
C24A C25A C27A 110.7(6) . . ?
C26A C25A C24A 110.8(7) . . ?
C26A C25A C27A 111.6(8) . . ?
O6A C28A N5A 125.5(5) . . ?
O6A C28A C22A 122.3(5) . . ?
N5A C28A C22A 112.1(5) . . ?
N5A C29A C37A 114.4(5) . . ?
C30A C29A N5A 126.1(5) . . ?
C30A C29A C37A 119.5(5) . . ?
C29A C30A C31A 119.8(6) . . ?
C32A C31A C30A 121.7(6) . . ?
C31A C32A C33A 119.7(6) . . ?
C34A C33A C32A 124.4(6) . . ?
C37A C33A C32A 119.0(6) . . ?
C37A C33A C34A 116.6(5) . . ?
O7A C34A C33A 114.6(5) . . ?
O7A C34A C35A 124.8(6) . . ?
C35A C34A C33A 120.5(5) . . ?
C34A C35A C36A 117.1(5) . . ?
N6A C36A C35A 124.5(5) . . ?
N6A C36A C42A 116.5(5) . . ?
C35A C36A C42A 119.0(5) . . ?
N6A C37A C29A 117.6(5) . . ?
N6A C37A C33A 122.7(5) . . ?
C33A C37A C29A 119.7(5) . . ?
O7A C38A C39A 106.7(5) . . ?
C40A C39A C38A 111.4(6) . . ?
C40A C39A C41A 110.7(7) . . ?
C41A C39A C38A 109.8(6) . . ?
O8A C42A N7A 125.3(6) . . ?
O8A C42A C36A 122.8(5) . . ?
N7A C42A C36A 111.9(5) . . ?
N7A C43A C48A 114.1(5) . . ?
C44A C43A N7A 125.9(5) . . ?
C44A C43A C48A 119.9(5) . . ?
C43A C44A C45A 118.8(6) . . ?
C46A C45A C44A 123.1(6) . . ?
C45A C46A C47A 119.7(6) . . ?
C46A C47A C48A 118.7(5) . . ?
C49A C47A C46A 124.0(5) . . ?
C49A C47A C48A 117.4(5) . . ?
N8A C48A C43A 118.0(5) . . ?
N8A C48A C47A 122.4(5) . . ?
C43A C48A C47A 119.6(5) . . ?
O9A C49A C47A 116.7(5) . . ?
O9A C49A C50A 123.8(6) . . ?
C50A C49A C47A 119.5(5) . . ?
C49A C50A C51A 117.7(5) . . ?
N8A C51A C50A 125.2(5) . . ?
N8A C51A C56A 116.5(5) . . ?
C50A C51A C56A 118.3(5) . . ?
O9A C52A C53A 108.3(6) . . ?
C52A C53A C54A 110.9(7) . . ?
C55A C53A C52A 108.8(7) . . ?
C55A C53A C54A 110.9(7) . . ?
O10A C56A N9A 126.1(5) . . ?
O10A C56A C51A 121.6(5) . . ?
N9A C56A C51A 112.2(5) . . ?
N9A C57A C65A 114.9(5) . . ?
C58A C57A N9A 123.2(6) . . ?
C58A C57A C65A 121.7(6) . . ?
C57A C58A C59A 118.2(7) . . ?
C60A C59A C58A 122.4(6) . . ?
C59A C60A C61A 120.2(6) . . ?
C60A C61A C65A 118.8(6) . . ?
C62A C61A C60A 124.4(6) . . ?
C62A C61A C65A 116.8(6) . . ?
O11A C62A C61A 114.8(6) . . ?
O11A C62A C63A 124.9(7) . . ?
C63A C62A C61A 120.3(6) . . ?
C62A C63A C64A 118.3(6) . . ?
N10A C64A C63A 123.7(6) . . ?
N10A C64A C70A 118.5(5) . . ?
C63A C64A C70A 117.8(6) . . ?
N10A C65A C57A 118.6(5) . . ?
N10A C65A C61A 122.8(6) . . ?
C57A C65A C61A 118.6(5) . . ?
O11A C66A C67A 107.1(7) . . ?
C66A C67A C69A 109.0(8) . . ?
C68A C67A C66A 110.8(8) . . ?
C68A C67A C69A 110.8(8) . . ?
O12A C70A N11A 125.9(6) . . ?
O12A C70A C64A 122.5(5) . . ?
N11A C70A C64A 111.7(5) . . ?
N11A C71A C79A 113.8(5) . . ?
C72A C71A N11A 126.0(5) . . ?
C72A C71A C79A 120.2(5) . . ?
C71A C72A C73A 118.9(6) . . ?
C74A C73A C72A 122.8(6) . . ?
C73A C74A C75A 119.3(6) . . ?
C74A C75A C76A 124.5(5) . . ?
C74A C75A C79A 119.8(5) . . ?
C79A C75A C76A 115.7(5) . . ?
O13A C76A C75A 113.9(5) . . ?
O13A C76A C77A 125.9(5) . . ?
C77A C76A C75A 120.1(5) . . ?
C76A C77A C78A 118.2(5) . . ?
N12A C78A C77A 124.5(5) . . ?
N12A C78A C80A 118.0(5) . . ?
C77A C78A C80A 117.4(5) . . ?
N12A C79A C71A 117.0(5) . . ?
N12A C79A C75A 124.0(5) . . ?
C75A C79A C71A 119.0(5) . . ?
O14A C80A O15A 124.7(6) . . ?
O14A C80A C78A 123.9(5) . . ?
O15A C80A C78A 111.3(5) . . ?
O13A C82A C83A 107.7(5) . . ?
C82A C83A C84A 108.4(6) . . ?
C82A C83A C85A 110.1(6) . . ?
C84A C83A C85A 111.5(7) . . ?
C1AA C0AA O9 99.8(17) . . ?
C0AA C1AA C2AA 105(2) . . ?
C0AA C1AA C3AA 116(3) . . ?
C3AA C1AA C2AA 110(3) . . ?
O1B N2B C1A 122(3) . . ?
O1B N2B O2B 130(4) . . ?
O2B N2B C1A 108(2) . . ?
C66 C5AA C4AA 101(5) . . ?
C66 C5AA C6AA 119(3) . . ?
C4AA C5AA C6AA 107(5) . . ?
C10 C8AA C9AA 103(3) . . ?
C10 C8AA C0BA 131(4) . . ?
C9AA C8AA C0BA 112(3) . . ?

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
O16 H16B O6 0.82 2.05 2.780(7) 147.7 2_566 yes
O17 H17B O10A 0.82 2.18 2.96(3) 157.8 2_676 yes

_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 1.662
_oxdiff_exptl_absorpt_empirical_full_min 0.554
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.619(2)
2 0.381(2)

####################################################################### 
# 
# 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_tx2226b_sq
_database_code_depnum_ccdc_archive 'CCDC 2048310'
loop_
_audit_author_name
_audit_author_address
'Zhi Pang'
;University of Chinese Academy of Sciences (UCAS)
China
;
_audit_update_record             
;
2021-05-06 deposited with the CCDC.	2021-05-24 downloaded from the CCDC.
;
_audit_creation_date             2021-03-02
_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         'C104 H101 N13 O14, 0.579(C H4 O)'
_chemical_formula_sum            'C104.58 H103.32 N13 O14.58'
_chemical_formula_weight         1775.55
_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.36860(10)
_cell_length_b                   31.9891(3)
_cell_length_c                   31.1143(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.4050(10)
_cell_angle_gamma                90
_cell_volume                     10274.17(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    64912
_cell_measurement_temperature    170.00(15)
_cell_measurement_theta_max      74.1100
_cell_measurement_theta_min      3.1000
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.629
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41184
_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    1.148
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3754
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            203504
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.569
_diffrn_reflns_theta_min         3.110
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00(15)
_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 0.969
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -6.00  20.00   0.50    1.00    --  -47.07  15.00-144.00   52
  2  ω    -58.00 -33.00   0.50    1.00    --  -47.07 -67.00-102.45   50
  3  ω    -60.00 -32.00   0.50    1.00    --  -47.07 -57.00 -30.00   56
  4  ω    -23.00   3.00   0.50    1.00    --  -47.07  19.00   0.00   52
  5  ω    -51.00 -26.00   0.50    4.50    --  -99.00 125.00-120.00   50
  6  ω    -54.00 -26.00   0.50    4.50    --  -99.00 125.00 -60.00   56
  7  ω   -111.00 -64.00   0.50    4.50    --  -99.00 125.00-120.00   94
  8  ω   -111.00 -67.00   0.50    4.50    --  -99.00 125.00 -60.00   88
  9  ω   -120.00 -48.00   0.50    1.00    --  -47.07 -15.00  45.00  144
 10  ω    -26.00  -1.00   0.50    1.00    --   47.07 -15.00  45.00   50
 11  ω     36.00 103.00   0.50    1.00    --   47.07  19.00 -30.00  134
 12  ω     53.00  78.00   0.50    1.00    --   47.07  15.00-144.00   50
 13  ω     44.00  72.00   0.50    1.00    --   47.07  38.00 -90.00   56
 14  ω     32.00  59.00   0.50    1.00    --   47.07  57.00 -90.00   54
 15  ω     25.00  53.00   0.50    1.00    --   47.07  77.00 -30.00   56
 16  ω     34.00  76.00   0.50    1.00    --   47.07  57.00   0.00   84
 17  ω     27.00  95.00   0.50    1.00    --   47.07  77.00   0.00  136
 18  ω     27.00  90.00   0.50    1.00    --   47.07  77.00 -90.00  126
 19  ω     98.00 130.00   0.50    4.50    --  103.25  15.00-144.00   64
 20  ω     64.00 106.00   0.50    4.50    --  103.25 -94.00 -60.00   84
 21  ω     43.00  99.00   0.50    4.50    --  103.25 -94.00  30.00  112
 22  ω     31.00  72.00   0.50    4.50    --  103.25 -61.00 -90.00   82
 23  ω     35.00  61.00   0.50    4.50    --  103.25 -61.00 -30.00   52
 24  ω     33.00  72.00   0.50    4.50    --  103.25 -61.00 -60.00   78
 25  ω     33.00  75.00   0.50    4.50    --  103.25 -61.00-120.00   84
 26  ω     31.00  71.00   0.50    4.50    --  103.25 -61.00-180.00   80
 27  ω    -26.00  47.00   0.50    1.00    --   47.07 -38.00 -60.00  146
 28  ω     31.00  74.00   0.50    4.50    --  103.25 -61.00 120.00   86
 29  ω   -115.00 -74.00   0.50    1.00    --  -47.07-125.00-150.00   82
 30  ω   -103.00 -77.00   0.50    4.50    --  -99.00 -74.00 -68.40   52
 31  ω   -106.00 -80.00   0.50    4.50    --  -99.00 -69.00 -45.71   52
 32  ω   -104.00 -78.00   0.50    4.50    --  -99.00 -72.00 -38.73   52
 33  ω   -107.00 -81.00   0.50    4.50    --  -99.00 -64.00 -34.26   52
 34  ω   -105.00 -78.00   0.50    4.50    --  -99.00 -72.00 -57.94   54
 35  ω   -104.00 -78.00   0.50    4.50    --  -99.00 -75.00  -5.07   52
 36  ω   -102.00 -76.00   0.50    4.50    --  -99.00 -77.00  30.00   52
 37  ω   -103.00 -77.00   0.50    4.50    --  -99.00 -75.00   5.00   52
 38  ω   -104.00 -79.00   0.50    4.50    --  -99.00 -71.00  32.39   50
 39  ω   -110.00 -82.00   0.50    4.50    --  -99.00 -61.00   0.00   56
 40  ω   -101.00 -76.00   0.50    4.50    --  -99.00 -77.00 -30.00   50
 41  ω   -102.00 -76.00   0.50    4.50    --  -99.00 -78.00   4.45   52
 42  ω   -105.00 -79.00   0.50    4.50    --  -99.00 -75.00  47.18   52
 43  ω   -103.00 -77.00   0.50    4.50    --  -99.00 -75.00  50.13   52
 44  ω   -105.00 -79.00   0.50    4.50    --  -99.00 -69.00   2.06   52
 45  ω   -102.00 -76.00   0.50    4.50    --  -99.00 -76.00 -60.47   52
 46  ω   -107.00 -77.00   0.50    4.50    --  -99.00 -75.00 -73.03   60
 47  ω   -105.00 -79.00   0.50    4.50    --  -99.00 -69.00 -30.78   52
 48  ω   -103.00 -77.00   0.50    4.50    --  -99.00 -75.00  31.39   52
 49  ω   -103.00 -77.00   0.50    4.50    --  -99.00 -77.00   0.00   52
 50  ω   -106.00 -80.00   0.50    4.50    --  -99.00 -67.00  30.73   52
 51  ω   -101.00 -76.00   0.50    4.50    --  -99.00 -78.00 -20.78   50
 52  ω   -103.00 -77.00   0.50    4.50    --  -99.00 -75.00 -68.90   52
 53  ω   -101.00 -75.00   0.50    4.50    --  -99.00 -79.00 -45.15   52
 54  ω   -104.00 -77.00   0.50    4.50    --  -99.00 -76.00 -42.72   54
 55  ω   -105.00 -79.00   0.50    4.50    --  -99.00 -69.00 -67.86   52
 56  ω   -101.00 -75.00   0.50    4.50    --  -99.00 -79.00 -79.41   52
 57  ω   -101.00 -75.00   0.50    4.50    --  -99.00 -80.00 -91.63   52
 58  ω   -116.00 -77.00   0.50    4.50    --  -99.00 -75.00 -76.59   78
 59  ω   -103.00 -78.00   0.50    4.50    --  -99.00 -73.00 -16.54   50
 60  ω   -109.00 -82.00   0.50    4.50    --  -99.00 -61.00 -60.00   54
 61  ω   -110.00 -82.00   0.50    4.50    --  -99.00 -61.00 -10.13   56
 62  ω   -110.00 -84.00   0.50    4.50    --  -99.00 -57.00 -53.48   52
 63  ω   -113.00 -79.00   0.50    4.50    --  -99.00 -71.00 -86.75   68
 64  ω   -114.00 -88.00   0.50    4.50    --  -99.00 -45.00  17.08   52
 65  ω   -127.00 -86.00   0.50    4.50    --  -99.00 -15.00  45.00   82
 66  ω   -155.00-110.00   0.50    4.50    --  -99.00 -71.00  32.39   90
 67  ω   -166.00-141.00   0.50    4.50    --  -99.00 -75.00  -5.07   50
 68  ω   -158.00 -76.00   0.50    4.50    --  -99.00 -80.00  30.29  164
 69  ω   -167.00-122.00   0.50    4.50    --  -99.00 -62.00-117.73   90
 70  ω   -166.00 -75.00   0.50    4.50    --  -99.00 -79.00 -83.43  182
 71  ω   -168.00 -88.00   0.50    4.50    --  -99.00 -46.00 -42.27  160
 72  ω   -164.00-138.00   0.50    4.50    --  -99.00 -73.00 -16.54   52
 73  ω   -167.00-142.00   0.50    4.50    --  -99.00 -76.00 -60.47   50
 74  ω   -162.00-136.00   0.50    4.50    --  -99.00 -77.00 -30.00   52
 75  ω   -166.00-140.00   0.50    4.50    --  -99.00 -80.00 -91.63   52
 76  ω   -167.00 -86.00   0.50    4.50    --  -99.00 -53.00 -83.23  162
 77  ω   -168.00 -78.00   0.50    4.50    --  -99.00 -72.00  11.03  180
 78  ω   -161.00-136.00   0.50    4.50    --  -99.00 -78.00 -20.78   50
 79  ω   -167.00 -85.00   0.50    4.50    --  -99.00 -50.00 -12.45  164
;
_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      -0.0719404000
_diffrn_orient_matrix_UB_12      0.0063124000
_diffrn_orient_matrix_UB_13      -0.0451486000
_diffrn_orient_matrix_UB_21      -0.1303031000
_diffrn_orient_matrix_UB_22      -0.0073040000
_diffrn_orient_matrix_UB_23      0.0188125000
_diffrn_orient_matrix_UB_31      -0.0106903000
_diffrn_orient_matrix_UB_32      0.0471896000
_diffrn_orient_matrix_UB_33      0.0089984000
_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                16733
_reflns_number_total             20643
_reflns_odcompleteness_completeness 99.93
_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         1.325
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1423
_refine_ls_number_reflns         20643
_refine_ls_number_restraints     342
_refine_ls_R_factor_all          0.0970
_refine_ls_R_factor_gt           0.0862
_refine_ls_restrained_S_all      1.052
_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)+(0.1661P)²+4.6904P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2654
_refine_ls_wR_factor_ref         0.2779
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C99A-C76A
 1.51 with sigma of 0.01
 C80A-C79A = C82A-C80A = C81A-C80A = C1B-C1D = C1B-C1A = C1E-C1B
 1.54 with sigma of 0.01
 C75A-C70A = C74A-C75A = C77A-C76A = C78A-C77A = C74A-C78A = C73A-C74A = C72A-
 C73A = C71A-C72A = C71A-C70A
 1.39 with sigma of 0.01
 O2-C79 = O2-C79A = O13A-C1C
 1.43 with sigma of 0.01
 O13A-C99A
 1.34 with sigma of 0.01
 C1E-C1D
 2.5 with sigma of 0.02
 C1E-C1A
 2.5 with sigma of 0.02
 C1C-C99A
 2.4 with sigma of 0.01
 C79A-C82A
 2.5 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
O12A \\sim O13A \\sim N13A \\sim C1C \\sim H53 \\sim C70A \\sim C71A \\sim C72A
\\sim C73A \\sim C74A \\sim C75A \\sim C76A \\sim C77A \\sim C78A \\sim C99A:
within 1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 1.7A
O14A \\sim C1A \\sim C1B \\sim C1D \\sim C1E \\sim C101 \\sim C102 \\sim C103
\\sim C104 \\sim O14: within 1.7A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 1.7A
Uanis(C79) \\sim Ueq, Uanis(C80) \\sim Ueq, Uanis(C81) \\sim Ueq, Uanis(C82)
\\sim Ueq, Uanis(C79A) \\sim Ueq, Uanis(C80A) \\sim Ueq, Uanis(C81A) \\sim Ueq,
Uanis(C82A) \\sim Ueq, Uanis(C1E) \\sim Ueq, Uanis(C1B) \\sim Ueq, Uanis(C1D)
\\sim Ueq, Uanis(C1A) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(O13A) \\sim Ueq, Uanis(C77A) \\sim Ueq, Uanis(C99A) \\sim Ueq,
Uanis(C76A) \\sim Ueq, Uanis(O12A) \\sim Ueq, Uanis(C1C) \\sim Ueq, Uanis(C74A)
\\sim Ueq, Uanis(C75A) \\sim Ueq, Uanis(N13A) \\sim Ueq, Uanis(C78A) \\sim Ueq,
Uanis(C73A) \\sim Ueq, Uanis(C72A) \\sim Ueq, Uanis(C71A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(O12A)=Sof(O13A)=Sof(O14A)=Sof(H12A)=Sof(N13A)=Sof(C1A)=Sof(H1AA)=
 Sof(H1AB)=Sof(C1B)=Sof(H1B)=Sof(C1C)=Sof(H1CA)=Sof(H1CB)=Sof(H1CC)=Sof(C1D)=
 Sof(H1DA)=Sof(H1DB)=Sof(H1DC)=Sof(C1E)=Sof(H1EA)=Sof(H1EB)=Sof(H1EC)=Sof(C70A)=
 Sof(C71A)=Sof(H71A)=Sof(C72A)=Sof(H72A)=Sof(C73A)=Sof(H73A)=Sof(C74A)=
 Sof(C75A)=Sof(C76A)=Sof(C77A)=Sof(H77A)=Sof(C78A)=Sof(C99A)=1-FVAR(1)
 Sof(O12)=Sof(O13)=Sof(O14)=Sof(H12)=Sof(N13)=Sof(C70)=Sof(C71)=Sof(H71)=
 Sof(C72)=Sof(H72)=Sof(C73)=Sof(H73)=Sof(C74)=Sof(C75)=Sof(C76)=Sof(C77)=
 Sof(H77)=Sof(C78)=Sof(C99)=Sof(C100)=Sof(H10B)=Sof(H10C)=Sof(H10D)=Sof(C101)=
 Sof(H10E)=Sof(H10F)=Sof(C102)=Sof(H102)=Sof(C103)=Sof(H10G)=Sof(H10H)=
 Sof(H10I)=Sof(C104)=Sof(H10J)=Sof(H10K)=Sof(H10L)=Sof(O15)=Sof(H15A)=Sof(C105)=
 Sof(H10M)=Sof(H10N)=Sof(H10O)=FVAR(1)
 Sof(C79A)=Sof(H79C)=Sof(H79D)=Sof(C80A)=Sof(H80A)=Sof(C81A)=Sof(H81D)=
 Sof(H81E)=Sof(H81F)=Sof(C82A)=Sof(H82D)=Sof(H82E)=Sof(H82F)=1-FVAR(2)
 Sof(C79)=Sof(H79A)=Sof(H79B)=Sof(C80)=Sof(H80)=Sof(C81)=Sof(H81A)=Sof(H81B)=
 Sof(H81C)=Sof(C82)=Sof(H82A)=Sof(H82B)=Sof(H82C)=FVAR(2)
 Fixed Z: C1E(0.532)
5.a Riding coordinates:
 C1D(H1DA,H1DB,H1DC), C1E(H1EA,H1EB,H1EC), C82A(H82D,H82E,H82F)
5.b Ternary CH refined with riding coordinates:
 C1B(H1B), C80(H80), C80A(H80A), C84(H84), C88(H88), C92(H92), C96(H96),
 C102(H102)
5.c Secondary CH2 refined with riding coordinates:
 C1A(H1AA,H1AB), C79(H79A,H79B), C79A(H79C,H79D), C83(H83A,H83B), C87(H87A,
 H87B), C91(H91A,H91B), C95(H95A,H95B), C101(H10E,H10F)
5.d Aromatic/amide H refined with riding coordinates:
 N2(H2), N4(H4), N6(H6), N8(H8), N10(H10), N12(H12), N12(H12A), C2(H2A),
 C3(H3), C4(H4A), C5(H5), C6(H6A), C8(H8A), C9(H9), C10(H10A), C11(H11),
 C12(H12B), C14(H14), C15(H15), C17(H17), C18(H18), C21(H21), C22(H22),
 C23(H23), C27(H27), C31(H31), C32(H32), C33(H33), C37(H37), C41(H41), C42(H42),
  C43(H43), C47(H47), C51(H51), C52(H52), C53(H53), C57(H57), C61(H61),
 C62(H62), C63(H63), C66(H66), C71(H71), C71A(H71A), C72(H72), C72A(H72A),
 C73(H73), C73A(H73A), C77(H77), C77A(H77A)
5.e Idealised Me refined as rotating group:
 C1C(H1CA,H1CB,H1CC), C81(H81A,H81B,H81C), C81A(H81D,H81E,H81F), C82(H82A,H82B,
 H82C), C85(H85A,H85B,H85C), C86(H86A,H86B,H86C), C89(H89A,H89B,H89C), C90(H90A,
 H90B,H90C), C93(H93A,H93B,H93C), C94(H94A,H94B,H94C), C97(H97A,H97B,H97C),
 C98(H98A,H98B,H98C), C100(H10B,H10C,H10D), C103(H10G,H10H,H10I), C104(H10J,
 H10K,H10L), C105(H10M,H10N,H10O)
5.f Idealised tetrahedral OH refined as rotating group:
 O15(H15A)
;
_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 0.8987(2) 0.29321(7) 0.20854(7) 0.0792(6) Uani 1 1 d . . . . .
O2 O 0.8948(3) 0.10661(7) 0.36006(10) 0.0985(8) Uani 1 1 d D . . . .
O3 O 0.9085(3) 0.22973(8) 0.46649(7) 0.0911(7) Uani 1 1 d . . . . .
O4 O 0.7191(2) 0.46099(7) 0.45452(7) 0.0824(6) Uani 1 1 d . . . . .
O5 O 0.6487(2) 0.41306(6) 0.29434(6) 0.0677(5) Uani 1 1 d . . . . .
O6 O 0.5596(2) 0.19957(8) 0.18234(7) 0.0865(7) Uani 1 1 d . . . . .
O7 O 0.58549(19) 0.15964(6) 0.34318(6) 0.0651(5) Uani 1 1 d . . . . .
O8 O 0.5677(2) 0.27698(7) 0.55788(5) 0.0685(5) Uani 1 1 d . . . . .
O9 O 0.45214(18) 0.39331(6) 0.44524(5) 0.0586(4) Uani 1 1 d . . . . .
O10 O 0.2464(2) 0.39529(7) 0.20069(6) 0.0725(5) Uani 1 1 d . . . . .
O11 O 0.2369(2) 0.23815(7) 0.23870(6) 0.0714(5) Uani 1 1 d . . . . .
O12 O 0.1953(7) 0.2888(2) 0.45017(17) 0.0700(14) Uani 0.579(3) 1 d . . P A 1
O12A O 0.1944(8) 0.2804(3) 0.5010(2) 0.114(3) Uani 0.421(3) 1 d . U P A 2
O13 O 0.2250(4) 0.24328(17) 0.50523(11) 0.0795(11) Uani 0.579(3) 1 d . . P A 1
O13A O 0.1708(6) 0.3100(2) 0.4371(2) 0.0790(17) Uani 0.421(3) 1 d D U P A 2
O14 O 0.2718(5) 0.10315(15) 0.43927(15) 0.0884(12) Uani 0.579(3) 1 d . U P A 1
O14A O 0.2289(8) 0.1266(3) 0.4652(3) 0.115(2) Uani 0.421(3) 1 d . U P A 2
N1 N 0.9978(3) 0.47701(9) 0.28303(12) 0.0892(8) Uani 1 1 d . . . . .
N2 N 0.9166(2) 0.27638(7) 0.27945(7) 0.0593(5) Uani 1 1 d . . . . .
H2 H 0.923046 0.286908 0.304994 0.071 Uiso 1 1 calc R U . . .
N3 N 0.89482(18) 0.23626(7) 0.35346(7) 0.0554(5) Uani 1 1 d . . . . .
N4 N 0.8444(2) 0.28256(7) 0.42081(7) 0.0557(5) Uani 1 1 d . . . . .
H4 H 0.824992 0.287768 0.393859 0.067 Uiso 1 1 calc R U . . .
N5 N 0.74677(18) 0.35151(6) 0.38469(6) 0.0506(4) Uani 1 1 d . . . . .
N6 N 0.63379(19) 0.34287(7) 0.30518(6) 0.0524(4) Uani 1 1 d . . . . .
H6 H 0.637688 0.324838 0.325761 0.063 Uiso 1 1 calc R U . . .
N7 N 0.58647(17) 0.26122(7) 0.30014(6) 0.0498(4) Uani 1 1 d . . . . .
N8 N 0.55243(19) 0.22356(7) 0.37376(6) 0.0520(4) Uani 1 1 d . . . . .
H8 H 0.533710 0.248981 0.366687 0.062 Uiso 1 1 calc R U . . .
N9 N 0.50503(17) 0.28676(6) 0.42461(6) 0.0468(4) Uani 1 1 d . . . . .
N10 N 0.39755(19) 0.35306(6) 0.38541(6) 0.0510(4) Uani 1 1 d . . . . .
H10 H 0.384878 0.327310 0.378290 0.061 Uiso 1 1 calc R U . . .
N11 N 0.30609(18) 0.32161(6) 0.31025(6) 0.0500(4) Uani 1 1 d . . . . .
N12 N 0.2415(2) 0.24225(7) 0.31191(7) 0.0565(5) Uani 1 1 d . . . . .
H12 H 0.240479 0.259109 0.333406 0.068 Uiso 0.579(3) 1 calc R U P A 1
H12A H 0.239675 0.262007 0.330590 0.068 Uiso 0.421(3) 1 calc R U P A 2
N13 N 0.2306(8) 0.2243(3) 0.3937(3) 0.0544(16) Uani 0.579(3) 1 d . . P A 1
N13A N 0.2119(12) 0.2392(4) 0.3978(5) 0.065(3) Uani 0.421(3) 1 d . U P A 2
C1 C 0.9950(4) 0.50592(11) 0.24776(15) 0.0917(11) Uani 1 1 d . . . . .
C1A C 0.2378(15) 0.1257(5) 0.5110(5) 0.143(4) Uani 0.421(3) 1 d D U P A 2
H1AA H 0.169171 0.144216 0.518506 0.172 Uiso 0.421(3) 1 calc R U P A 2
H1AB H 0.318045 0.140262 0.519882 0.172 Uiso 0.421(3) 1 calc R U P A 2
C1B C 0.235(2) 0.0887(6) 0.5435(6) 0.256(8) Uani 0.421(3) 1 d D U P A 2
H1B H 0.264402 0.093784 0.573877 0.307 Uiso 0.421(3) 1 calc R U P A 2
C1C C 0.1579(8) 0.3493(3) 0.4583(3) 0.100(3) Uani 0.421(3) 1 d D U P A 2
H1CA H 0.068016 0.354550 0.461296 0.150 Uiso 0.421(3) 1 calc R U P A 2
H1CB H 0.191698 0.371150 0.441438 0.150 Uiso 0.421(3) 1 calc R U P A 2
H1CC H 0.205188 0.348481 0.486306 0.150 Uiso 0.421(3) 1 calc R U P A 2
C1D C 0.326(2) 0.0650(8) 0.5152(9) 0.224(8) Uani 0.421(3) 1 d D U P A 2
H1DA H 0.317384 0.060391 0.484572 0.336 Uiso 0.421(3) 1 d R U P A 2
H1DB H 0.335884 0.038641 0.529902 0.336 Uiso 0.421(3) 1 d R U P A 2
H1DC H 0.401144 0.082001 0.522892 0.336 Uiso 0.421(3) 1 d R U P A 2
C1E C 0.094(2) 0.0723(10) 0.532000 0.44(2) Uani 0.421(3) 1 d D U P A 2
H1EA H 0.037848 0.096123 0.529510 0.666 Uiso 0.421(3) 1 d R U P A 2
H1EB H 0.065278 0.053183 0.552890 0.666 Uiso 0.421(3) 1 d R U P A 2
H1EC H 0.092858 0.058553 0.504510 0.666 Uiso 0.421(3) 1 d R U P A 2
C2 C 1.0663(4) 0.49897(12) 0.21330(15) 0.0951(11) Uani 1 1 d . . . . .
H2A H 1.118529 0.475357 0.212953 0.114 Uiso 1 1 calc R U . . .
C3 C 1.0609(4) 0.52681(14) 0.17923(17) 0.1107(14) Uani 1 1 d . . . . .
H3 H 1.108228 0.521456 0.155888 0.133 Uiso 1 1 calc R U . . .
C4 C 0.9854(5) 0.56281(15) 0.1794(2) 0.131(2) Uani 1 1 d . . . . .
H4A H 0.981028 0.581502 0.156469 0.157 Uiso 1 1 calc R U . . .
C5 C 0.9169(5) 0.56995(14) 0.2150(2) 0.1233(18) Uani 1 1 d . . . . .
H5 H 0.869578 0.594514 0.216438 0.148 Uiso 1 1 calc R U . . .
C6 C 0.9178(4) 0.54166(14) 0.2477(2) 0.1162(16) Uani 1 1 d . . . . .
H6A H 0.866405 0.546196 0.270163 0.139 Uiso 1 1 calc R U . . .
C7 C 1.0347(4) 0.49262(12) 0.32527(16) 0.0957(12) Uani 1 1 d . . . . .
C8 C 1.1350(4) 0.52115(13) 0.33226(19) 0.1152(16) Uani 1 1 d . . . . .
H8A H 1.176114 0.530875 0.308904 0.138 Uiso 1 1 calc R U . . .
C9 C 1.1749(6) 0.53533(18) 0.3729(2) 0.150(2) Uani 1 1 d . . . . .
H9 H 1.242456 0.554513 0.376679 0.180 Uiso 1 1 calc R U . . .
C10 C 1.1165(8) 0.52159(19) 0.4085(2) 0.162(3) Uani 1 1 d . . . . .
H10A H 1.145455 0.530329 0.436215 0.194 Uiso 1 1 calc R U . . .
C11 C 1.0116(7) 0.49385(16) 0.40099(19) 0.140(2) Uani 1 1 d . . . . .
H11 H 0.967548 0.485013 0.424056 0.168 Uiso 1 1 calc R U . . .
C12 C 0.9735(5) 0.47974(13) 0.36049(17) 0.1115(15) Uani 1 1 d . . . . .
H12B H 0.904723 0.461028 0.356476 0.134 Uiso 1 1 calc R U . . .
C13 C 0.9749(3) 0.43446(9) 0.27573(12) 0.0742(8) Uani 1 1 d . . . . .
C14 C 0.9147(3) 0.42071(11) 0.23644(13) 0.0809(9) Uani 1 1 d . . . . .
H14 H 0.887041 0.440302 0.215476 0.097 Uiso 1 1 calc R U . . .
C15 C 0.8949(3) 0.37912(10) 0.22781(12) 0.0747(8) Uani 1 1 d . . . . .
H15 H 0.855966 0.370930 0.200985 0.090 Uiso 1 1 calc R U . . .
C16 C 0.9330(3) 0.34862(10) 0.25903(10) 0.0659(7) Uani 1 1 d . . . . .
C17 C 0.9908(3) 0.36192(9) 0.29841(11) 0.0688(7) Uani 1 1 d . . . . .
H17 H 1.014425 0.342262 0.319725 0.083 Uiso 1 1 calc R U . . .
C18 C 1.0143(3) 0.40367(10) 0.30692(12) 0.0775(8) Uani 1 1 d . . . . .
H18 H 1.056361 0.411661 0.333359 0.093 Uiso 1 1 calc R U . . .
C19 C 0.9144(3) 0.30428(9) 0.24641(10) 0.0638(6) Uani 1 1 d . . . . .
C20 C 0.9096(2) 0.23274(8) 0.27719(9) 0.0568(6) Uani 1 1 d . . . . .
C21 C 0.9136(3) 0.20914(10) 0.24046(10) 0.0680(7) Uani 1 1 d . . . . .
H21 H 0.918781 0.222135 0.213944 0.082 Uiso 1 1 calc R U . . .
C22 C 0.9098(3) 0.16533(10) 0.24304(11) 0.0732(8) Uani 1 1 d . . . . .
H22 H 0.912389 0.149948 0.217775 0.088 Uiso 1 1 calc R U . . .
C23 C 0.9025(3) 0.14461(10) 0.28029(12) 0.0722(8) Uani 1 1 d . . . . .
H23 H 0.899155 0.115556 0.280620 0.087 Uiso 1 1 calc R U . . .
C24 C 0.9000(2) 0.16767(9) 0.31904(10) 0.0627(6) Uani 1 1 d . . . . .
C25 C 0.9016(2) 0.21210(8) 0.31761(9) 0.0549(6) Uani 1 1 d . . . . .
C26 C 0.8969(3) 0.14883(10) 0.36005(12) 0.0739(8) Uani 1 1 d . . . . .
C27 C 0.8956(3) 0.17335(10) 0.39583(11) 0.0737(8) Uani 1 1 d . . . . .
H27 H 0.896781 0.161473 0.423143 0.088 Uiso 1 1 calc R U . . .
C28 C 0.8924(3) 0.21677(9) 0.39054(9) 0.0616(6) Uani 1 1 d . . . . .
C29 C 0.8832(3) 0.24358(9) 0.43004(9) 0.0648(7) Uani 1 1 d . . . . .
C30 C 0.8309(2) 0.31613(9) 0.44873(8) 0.0553(6) Uani 1 1 d . . . . .
C31 C 0.8622(3) 0.31567(10) 0.49291(8) 0.0666(7) Uani 1 1 d . . . . .
H31 H 0.890692 0.291156 0.506807 0.080 Uiso 1 1 calc R U . . .
C32 C 0.8507(3) 0.35234(12) 0.51636(9) 0.0742(8) Uani 1 1 d . . . . .
H32 H 0.872116 0.351828 0.546056 0.089 Uiso 1 1 calc R U . . .
C33 C 0.8095(3) 0.38859(11) 0.49761(9) 0.0727(8) Uani 1 1 d . . . . .
H33 H 0.804480 0.412516 0.514351 0.087 Uiso 1 1 calc R U . . .
C34 C 0.7740(3) 0.39042(9) 0.45253(8) 0.0601(6) Uani 1 1 d . . . . .
C35 C 0.7834(2) 0.35347(8) 0.42804(7) 0.0533(5) Uani 1 1 d . . . . .
C36 C 0.7040(2) 0.38600(8) 0.36543(8) 0.0523(5) Uani 1 1 d . . . . .
C37 C 0.6936(3) 0.42456(9) 0.38617(9) 0.0626(6) Uani 1 1 d . . . . .
H37 H 0.664710 0.448214 0.370771 0.075 Uiso 1 1 calc R U . . .
C38 C 0.7273(3) 0.42645(9) 0.42994(9) 0.0657(7) Uani 1 1 d . . . . .
C39 C 0.6593(2) 0.38238(8) 0.31774(8) 0.0545(5) Uani 1 1 d . . . . .
C40 C 0.6018(2) 0.32637(9) 0.26386(7) 0.0547(6) Uani 1 1 d . . . . .
C41 C 0.5896(3) 0.34980(10) 0.22637(8) 0.0643(7) Uani 1 1 d . . . . .
H41 H 0.596036 0.378793 0.227363 0.077 Uiso 1 1 calc R U . . .
C42 C 0.5671(3) 0.32864(12) 0.18649(9) 0.0739(8) Uani 1 1 d . . . . .
H42 H 0.557304 0.344372 0.161259 0.089 Uiso 1 1 calc R U . . .
C43 C 0.5594(3) 0.28681(12) 0.18340(9) 0.0731(8) Uani 1 1 d . . . . .
H43 H 0.548486 0.274071 0.156439 0.088 Uiso 1 1 calc R U . . .
C44 C 0.5678(2) 0.26221(10) 0.22140(8) 0.0613(7) Uani 1 1 d . . . . .
C45 C 0.5841(2) 0.28241(9) 0.26203(7) 0.0528(5) Uani 1 1 d . . . . .
C46 C 0.5738(2) 0.22043(8) 0.29820(8) 0.0524(5) Uani 1 1 d . . . . .
C47 C 0.5639(2) 0.19699(9) 0.25989(8) 0.0592(6) Uani 1 1 d . . . . .
H47 H 0.558156 0.167993 0.260573 0.071 Uiso 1 1 calc R U . . .
C48 C 0.5629(3) 0.21795(10) 0.22148(8) 0.0651(7) Uani 1 1 d . . . . .
C49 C 0.5710(2) 0.19753(8) 0.34043(8) 0.0531(5) Uani 1 1 d . . . . .
C50 C 0.5594(2) 0.21491(8) 0.41766(8) 0.0522(5) Uani 1 1 d . . . . .
C51 C 0.5865(3) 0.17646(9) 0.43609(9) 0.0664(7) Uani 1 1 d . . . . .
H51 H 0.595326 0.153155 0.418741 0.080 Uiso 1 1 calc R U . . .
C52 C 0.6007(3) 0.17256(10) 0.48132(10) 0.0754(8) Uani 1 1 d . . . . .
H52 H 0.618623 0.146390 0.493476 0.090 Uiso 1 1 calc R U . . .
C53 C 0.5891(3) 0.20597(10) 0.50789(9) 0.0709(7) Uani 1 1 d . . . . .
H53 H 0.601824 0.202685 0.537688 0.085 Uiso 1 1 calc R U . . .
C54 C 0.5577(2) 0.24551(8) 0.48989(8) 0.0556(6) Uani 1 1 d . . . . .
C55 C 0.5396(2) 0.25019(8) 0.44462(7) 0.0499(5) Uani 1 1 d . . . . .
C56 C 0.4897(2) 0.31968(7) 0.44939(7) 0.0472(5) Uani 1 1 d . . . . .
C57 C 0.5114(2) 0.31951(8) 0.49472(7) 0.0543(5) Uani 1 1 d . . . . .
H57 H 0.503365 0.343862 0.510576 0.065 Uiso 1 1 calc R U . . .
C58 C 0.5447(2) 0.28238(9) 0.51484(7) 0.0560(6) Uani 1 1 d . . . . .
C59 C 0.4456(2) 0.35944(8) 0.42699(7) 0.0497(5) Uani 1 1 d . . . . .
C60 C 0.3656(2) 0.38178(8) 0.35252(8) 0.0522(5) Uani 1 1 d . . . . .
C61 C 0.3752(3) 0.42437(8) 0.35649(9) 0.0601(6) Uani 1 1 d . . . . .
H61 H 0.394307 0.436530 0.383487 0.072 Uiso 1 1 calc R U . . .
C62 C 0.3559(3) 0.44949(9) 0.31942(10) 0.0682(7) Uani 1 1 d . . . . .
H62 H 0.365914 0.478287 0.322170 0.082 Uiso 1 1 calc R U . . .
C63 C 0.3229(3) 0.43288(9) 0.27948(9) 0.0658(7) Uani 1 1 d . . . . .
H63 H 0.312789 0.450232 0.255411 0.079 Uiso 1 1 calc R U . . .
C64 C 0.3043(2) 0.38970(9) 0.27476(8) 0.0568(6) Uani 1 1 d . . . . .
C65 C 0.2645(2) 0.36920(9) 0.23494(8) 0.0599(6) Uani 1 1 d . . . . .
C66 C 0.2471(2) 0.32737(9) 0.23372(8) 0.0587(6) Uani 1 1 d . . . . .
H66 H 0.221708 0.313893 0.207818 0.070 Uiso 1 1 calc R U . . .
C67 C 0.2683(2) 0.30458(8) 0.27236(7) 0.0519(5) Uani 1 1 d . . . . .
C68 C 0.3242(2) 0.36365(8) 0.31146(7) 0.0509(5) Uani 1 1 d . . . . .
C69 C 0.2473(2) 0.25814(9) 0.27214(8) 0.0558(6) Uani 1 1 d . . . . .
C70 C 0.2372(13) 0.2008(4) 0.3192(3) 0.0520(19) Uani 0.579(3) 1 d . . P A 1
C70A C 0.2373(16) 0.2013(4) 0.3330(3) 0.044(3) Uani 0.421(3) 1 d D U P A 2
C71 C 0.2438(9) 0.1684(3) 0.2925(2) 0.0601(16) Uani 0.579(3) 1 d . . P A 1
H71 H 0.246253 0.173556 0.263199 0.072 Uiso 0.579(3) 1 calc R U P A 1
C71A C 0.2373(13) 0.1649(3) 0.3091(3) 0.069(3) Uani 0.421(3) 1 d D U P A 2
H71A H 0.236750 0.165701 0.279182 0.082 Uiso 0.421(3) 1 calc R U P A 2
C72 C 0.2472(6) 0.12602(19) 0.3073(2) 0.0663(14) Uani 0.579(3) 1 d . . P A 1
H72 H 0.247002 0.104267 0.287479 0.080 Uiso 0.579(3) 1 calc R U P A 1
C72A C 0.2381(10) 0.1269(3) 0.3311(4) 0.078(3) Uani 0.421(3) 1 d D U P A 2
H72A H 0.241792 0.101959 0.315987 0.093 Uiso 0.421(3) 1 calc R U P A 2
C73 C 0.2509(7) 0.1172(2) 0.3510(2) 0.0666(16) Uani 0.579(3) 1 d . . P A 1
H73 H 0.255599 0.089594 0.360383 0.080 Uiso 0.579(3) 1 calc R U P A 1
C73A C 0.2333(10) 0.1262(4) 0.3753(4) 0.082(3) Uani 0.421(3) 1 d D U P A 2
H73A H 0.235859 0.100641 0.389486 0.098 Uiso 0.421(3) 1 calc R U P A 2
C74 C 0.2474(6) 0.1496(3) 0.3810(2) 0.0602(14) Uani 0.579(3) 1 d . . P A 1
C74A C 0.2248(8) 0.1628(3) 0.3991(3) 0.072(2) Uani 0.421(3) 1 d D U P A 2
C75 C 0.2387(10) 0.1912(3) 0.3652(3) 0.061(2) Uani 0.579(3) 1 d . . P A 1
C75A C 0.2250(13) 0.2008(4) 0.3772(4) 0.056(3) Uani 0.421(3) 1 d D U P A 2
C76 C 0.2317(5) 0.2157(2) 0.43498(19) 0.0590(13) Uani 0.579(3) 1 d . . P A 1
C76A C 0.2077(9) 0.2363(3) 0.4395(3) 0.070(2) Uani 0.421(3) 1 d D U P A 2
C77 C 0.2432(9) 0.1763(3) 0.4540(3) 0.068(2) Uani 0.579(3) 1 d . . P A 1
H77 H 0.243921 0.172626 0.483633 0.081 Uiso 0.579(3) 1 calc R U P A 1
C77A C 0.2108(9) 0.2014(3) 0.4656(3) 0.085(2) Uani 0.421(3) 1 d D U P A 2
H77A H 0.204430 0.202760 0.495134 0.102 Uiso 0.421(3) 1 calc R U P A 2
C78 C 0.2536(5) 0.1429(2) 0.4260(2) 0.0677(13) Uani 0.579(3) 1 d . . P A 1
C78A C 0.2241(17) 0.1637(5) 0.4437(4) 0.086(4) Uani 0.421(3) 1 d D U P A 2
C79 C 0.9071(9) 0.0875(2) 0.4018(2) 0.106(2) Uani 0.675(9) 1 d D U P B 1
H79A H 0.843099 0.098326 0.419688 0.127 Uiso 0.675(9) 1 calc R U P B 1
H79B H 0.992919 0.091916 0.416345 0.127 Uiso 0.675(9) 1 calc R U P B 1
C79A C 0.8298(14) 0.0846(5) 0.3937(5) 0.117(5) Uani 0.325(9) 1 d D U P B 2
H79C H 0.781346 0.061305 0.380401 0.140 Uiso 0.325(9) 1 calc R U P B 2
H79D H 0.768002 0.103598 0.404846 0.140 Uiso 0.325(9) 1 calc R U P B 2
C80 C 0.8827(14) 0.0395(3) 0.3914(4) 0.165(4) Uani 0.675(9) 1 d . U P B 1
H80 H 0.804102 0.033381 0.372339 0.198 Uiso 0.675(9) 1 calc R U P B 1
C80A C 0.9211(19) 0.0679(7) 0.4321(5) 0.171(9) Uani 0.325(9) 1 d D U P B 2
H80A H 0.980721 0.091416 0.437910 0.205 Uiso 0.325(9) 1 calc R U P B 2
C81 C 0.8849(19) 0.0206(4) 0.4391(5) 0.242(7) Uani 0.675(9) 1 d . U P B 1
H81A H 0.853308 0.041133 0.457994 0.363 Uiso 0.675(9) 1 calc R U P B 1
H81B H 0.972039 0.013045 0.449350 0.363 Uiso 0.675(9) 1 calc R U P B 1
H81C H 0.830686 -0.003788 0.438595 0.363 Uiso 0.675(9) 1 calc R U P B 1
C81A C 0.874(2) 0.0596(8) 0.4775(7) 0.185(10) Uani 0.325(9) 1 d D U P B 2
H81D H 0.785886 0.050002 0.474244 0.277 Uiso 0.325(9) 1 calc R U P B 2
H81E H 0.879122 0.085055 0.493993 0.277 Uiso 0.325(9) 1 calc R U P B 2
H81F H 0.927900 0.038751 0.492303 0.277 Uiso 0.325(9) 1 calc R U P B 2
C82 C 0.9993(15) 0.0281(3) 0.3749(5) 0.191(5) Uani 0.675(9) 1 d . U P B 1
H82A H 0.988932 0.029728 0.343907 0.286 Uiso 0.675(9) 1 calc R U P B 1
H82B H 1.021907 0.000077 0.383538 0.286 Uiso 0.675(9) 1 calc R U P B 1
H82C H 1.066891 0.046877 0.385836 0.286 Uiso 0.675(9) 1 calc R U P B 1
C82A C 1.010(2) 0.0347(6) 0.4141(9) 0.164(8) Uani 0.325(9) 1 d D U P B 2
H82D H 0.963295 0.020988 0.389992 0.245 Uiso 0.325(9) 1 d R U P B 2
H82E H 1.032585 0.014708 0.436522 0.245 Uiso 0.325(9) 1 d R U P B 2
H82F H 1.087595 0.046968 0.405032 0.245 Uiso 0.325(9) 1 d R U P B 2
C83 C 0.6500(5) 0.49643(11) 0.43461(13) 0.0978(12) Uani 1 1 d . . . . .
H83A H 0.564379 0.487891 0.422566 0.117 Uiso 1 1 calc R U . . .
H83B H 0.696442 0.507440 0.411436 0.117 Uiso 1 1 calc R U . . .
C84 C 0.6392(6) 0.52940(13) 0.46858(14) 0.1144(16) Uani 1 1 d . . . . .
H84 H 0.601960 0.516347 0.493085 0.137 Uiso 1 1 calc R U . . .
C85 C 0.7687(8) 0.54610(17) 0.48424(17) 0.155(3) Uani 1 1 d . . . . .
H85A H 0.828449 0.523356 0.489631 0.232 Uiso 1 1 calc R U . . .
H85B H 0.762601 0.561491 0.510458 0.232 Uiso 1 1 calc R U . . .
H85C H 0.798887 0.564267 0.462755 0.232 Uiso 1 1 calc R U . . .
C86 C 0.5466(9) 0.56354(18) 0.4507(2) 0.190(4) Uani 1 1 d . . . . .
H86A H 0.577165 0.575081 0.425025 0.285 Uiso 1 1 calc R U . . .
H86B H 0.542466 0.585193 0.471873 0.285 Uiso 1 1 calc R U . . .
H86C H 0.461867 0.551851 0.443879 0.285 Uiso 1 1 calc R U . . .
C87 C 0.5756(4) 0.15589(13) 0.17990(12) 0.0926(11) Uani 1 1 d . . . . .
H87A H 0.498891 0.141782 0.188128 0.111 Uiso 1 1 calc R U . . .
H87B H 0.649121 0.147116 0.199420 0.111 Uiso 1 1 calc R U . . .
C88 C 0.5982(5) 0.14470(18) 0.13351(17) 0.133(2) Uani 1 1 d . . . . .
H88 H 0.523535 0.153701 0.114055 0.159 Uiso 1 1 calc R U . . .
C89 C 0.7172(7) 0.1652(2) 0.1208(2) 0.170(3) Uani 1 1 d . . . . .
H89A H 0.708339 0.195014 0.122917 0.255 Uiso 1 1 calc R U . . .
H89B H 0.729640 0.157827 0.091541 0.255 Uiso 1 1 calc R U . . .
H89C H 0.790502 0.156142 0.139580 0.255 Uiso 1 1 calc R U . . .
C90 C 0.6124(12) 0.0995(2) 0.1307(3) 0.268(6) Uani 1 1 d . . . . .
H90A H 0.662877 0.089482 0.156014 0.402 Uiso 1 1 calc R U . . .
H90B H 0.655383 0.092703 0.105565 0.402 Uiso 1 1 calc R U . . .
H90C H 0.528441 0.086671 0.128535 0.402 Uiso 1 1 calc R U . . .
C91 C 0.5807(3) 0.31372(10) 0.58478(8) 0.0668(7) Uani 1 1 d . . . . .
H91A H 0.497318 0.327353 0.585404 0.080 Uiso 1 1 calc R U . . .
H91B H 0.640317 0.333323 0.573455 0.080 Uiso 1 1 calc R U . . .
C92 C 0.6316(4) 0.30007(12) 0.62992(9) 0.0777(8) Uani 1 1 d . . . . .
H92 H 0.564953 0.283174 0.642006 0.093 Uiso 1 1 calc R U . . .
C93 C 0.6541(5) 0.33941(14) 0.65727(10) 0.1035(13) Uani 1 1 d . . . . .
H93A H 0.729414 0.353759 0.649180 0.155 Uiso 1 1 calc R U . . .
H93B H 0.666905 0.331836 0.687224 0.155 Uiso 1 1 calc R U . . .
H93C H 0.579969 0.357412 0.652631 0.155 Uiso 1 1 calc R U . . .
C94 C 0.7529(4) 0.27420(15) 0.62983(11) 0.1021(12) Uani 1 1 d . . . . .
H94A H 0.732647 0.248046 0.615648 0.153 Uiso 1 1 calc R U . . .
H94B H 0.787904 0.269088 0.659030 0.153 Uiso 1 1 calc R U . . .
H94C H 0.815482 0.288981 0.614767 0.153 Uiso 1 1 calc R U . . .
C95 C 0.2063(4) 0.37686(11) 0.15929(9) 0.0789(9) Uani 1 1 d . . . . .
H95A H 0.124476 0.362372 0.160366 0.095 Uiso 1 1 calc R U . . .
H95B H 0.270516 0.356866 0.151557 0.095 Uiso 1 1 calc R U . . .
C96 C 0.1919(5) 0.41147(14) 0.12652(11) 0.1034(13) Uani 1 1 d . . . . .
H96 H 0.125007 0.430790 0.134674 0.124 Uiso 1 1 calc R U . . .
C97 C 0.3146(8) 0.4351(2) 0.12502(18) 0.180(3) Uani 1 1 d . . . . .
H97A H 0.338153 0.447749 0.152618 0.270 Uiso 1 1 calc R U . . .
H97B H 0.302950 0.456451 0.103324 0.270 Uiso 1 1 calc R U . . .
H97C H 0.381982 0.416359 0.118138 0.270 Uiso 1 1 calc R U . . .
C98 C 0.1474(6) 0.39291(16) 0.08273(12) 0.1297(19) Uani 1 1 d . . . . .
H98A H 0.206356 0.371272 0.075948 0.195 Uiso 1 1 calc R U . . .
H98B H 0.145513 0.414380 0.061121 0.195 Uiso 1 1 calc R U . . .
H98C H 0.062188 0.381340 0.083415 0.195 Uiso 1 1 calc R U . . .
C99 C 0.2171(5) 0.2530(2) 0.4635(2) 0.0607(13) Uani 0.579(3) 1 d . . P A 1
C99A C 0.1945(15) 0.2763(3) 0.4634(4) 0.074(3) Uani 0.421(3) 1 d D U P A 2
C100 C 0.2065(7) 0.2759(3) 0.5339(2) 0.099(2) Uani 0.579(3) 1 d . . P A 1
H10B H 0.117677 0.284777 0.530239 0.149 Uiso 0.579(3) 1 calc R U P A 1
H10C H 0.261741 0.298905 0.528183 0.149 Uiso 0.579(3) 1 calc R U P A 1
H10D H 0.227220 0.266380 0.563005 0.149 Uiso 0.579(3) 1 calc R U P A 1
C101 C 0.3089(8) 0.0948(2) 0.4833(2) 0.102(2) Uani 0.579(3) 1 d . U P A 1
H10E H 0.233302 0.094645 0.499460 0.122 Uiso 0.579(3) 1 calc R U P A 1
H10F H 0.368029 0.116216 0.495309 0.122 Uiso 0.579(3) 1 calc R U P A 1
C102 C 0.3752(11) 0.0520(3) 0.4861(3) 0.114(3) Uani 0.579(3) 1 d . U P A 1
H102 H 0.400433 0.045535 0.516515 0.137 Uiso 0.579(3) 1 calc R U P A 1
C103 C 0.2803(15) 0.0201(4) 0.4685(4) 0.186(6) Uani 0.579(3) 1 d . U P A 1
H10G H 0.193996 0.030603 0.469566 0.279 Uiso 0.579(3) 1 calc R U P A 1
H10H H 0.290992 -0.004997 0.485396 0.279 Uiso 0.579(3) 1 calc R U P A 1
H10I H 0.294694 0.014012 0.439088 0.279 Uiso 0.579(3) 1 calc R U P A 1
C104 C 0.4928(13) 0.0515(3) 0.4624(3) 0.150(4) Uani 0.579(3) 1 d . U P A 1
H10J H 0.471362 0.061321 0.433505 0.226 Uiso 0.579(3) 1 calc R U P A 1
H10K H 0.525774 0.023488 0.461666 0.226 Uiso 0.579(3) 1 calc R U P A 1
H10L H 0.557495 0.069377 0.476871 0.226 Uiso 0.579(3) 1 calc R U P A 1
O15 O 0.0793(4) 0.34588(17) 0.39245(14) 0.0954(14) Uani 0.579(3) 1 d . . P A 1
H15A H 0.096435 0.323861 0.405229 0.143 Uiso 0.579(3) 1 calc R U P A 1
C105 C 0.0959(7) 0.3787(2) 0.4210(3) 0.101(2) Uani 0.579(3) 1 d . . P A 1
H10M H 0.036452 0.400676 0.412035 0.151 Uiso 0.579(3) 1 calc R U P A 1
H10N H 0.183080 0.388888 0.421670 0.151 Uiso 0.579(3) 1 calc R U P A 1
H10O H 0.079664 0.369293 0.449336 0.151 Uiso 0.579(3) 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 C19 1.226(4) . ?
O2 C26 1.351(4) . ?
O2 C79 1.431(6) . ?
O2 C79A 1.475(9) . ?
O3 C29 1.223(3) . ?
O4 C38 1.351(3) . ?
O4 C83 1.448(5) . ?
O5 C39 1.221(3) . ?
O6 C48 1.350(3) . ?
O6 C87 1.410(5) . ?
O7 C49 1.223(3) . ?
O8 C58 1.349(3) . ?
O8 C91 1.442(3) . ?
O9 C59 1.222(3) . ?
O10 C65 1.353(3) . ?
O10 C95 1.442(4) . ?
O11 C69 1.217(3) . ?
O12 C99 1.233(9) . ?
O12A C99A 1.179(13) . ?
O13 C99 1.329(7) . ?
O13 C100 1.398(9) . ?
O13A C1C 1.431(7) . ?
O13A C99A 1.363(8) . ?
O14 C78 1.344(7) . ?
O14 C101 1.413(7) . ?
O14A C1A 1.420(16) . ?
O14A C78A 1.362(16) . ?
N1 C1 1.433(5) . ?
N1 C7 1.424(5) . ?
N1 C13 1.397(4) . ?
N2 H2 0.8600 . ?
N2 C19 1.360(4) . ?
N2 C20 1.399(3) . ?
N3 C25 1.364(3) . ?
N3 C28 1.314(4) . ?
N4 H4 0.8600 . ?
N4 C29 1.333(4) . ?
N4 C30 1.397(3) . ?
N5 C35 1.368(3) . ?
N5 C36 1.313(3) . ?
N6 H6 0.8600 . ?
N6 C39 1.342(3) . ?
N6 C40 1.401(3) . ?
N7 C45 1.364(3) . ?
N7 C46 1.312(3) . ?
N8 H8 0.8600 . ?
N8 C49 1.358(3) . ?
N8 C50 1.389(3) . ?
N9 C55 1.357(3) . ?
N9 C56 1.324(3) . ?
N10 H10 0.8600 . ?
N10 C59 1.358(3) . ?
N10 C60 1.392(3) . ?
N11 C67 1.324(3) . ?
N11 C68 1.358(3) . ?
N12 H12 0.8600 . ?
N12 H12A 0.8600 . ?
N12 C69 1.344(3) . ?
N12 C70 1.345(12) . ?
N12 C70A 1.468(13) . ?
N13 C75 1.388(9) . ?
N13 C76 1.313(10) . ?
N13A C75A 1.396(12) . ?
N13A C76A 1.307(18) . ?
C1 C2 1.377(6) . ?
C1 C6 1.396(6) . ?
C1A H1AA 0.9700 . ?
C1A H1AB 0.9700 . ?
C1A C1B 1.558(10) . ?
C1B H1B 0.9800 . ?
C1B C1D 1.550(10) . ?
C1B C1E 1.560(10) . ?
C1C H1CA 0.9600 . ?
C1C H1CB 0.9600 . ?
C1C H1CC 0.9600 . ?
C1D H1DA 0.9604 . ?
C1D H1DB 0.9596 . ?
C1D H1DC 0.9603 . ?
C1E H1EA 0.9603 . ?
C1E H1EB 0.9599 . ?
C1E H1EC 0.9600 . ?
C2 H2A 0.9300 . ?
C2 C3 1.382(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.393(7) . ?
C4 H4A 0.9300 . ?
C4 C5 1.387(8) . ?
C5 H5 0.9300 . ?
C5 C6 1.361(7) . ?
C6 H6A 0.9300 . ?
C7 C8 1.386(5) . ?
C7 C12 1.380(6) . ?
C8 H8A 0.9300 . ?
C8 C9 1.371(8) . ?
C9 H9 0.9300 . ?
C9 C10 1.381(9) . ?
C10 H10A 0.9300 . ?
C10 C11 1.407(8) . ?
C11 H11 0.9300 . ?
C11 C12 1.362(7) . ?
C12 H12B 0.9300 . ?
C13 C14 1.391(5) . ?
C13 C18 1.415(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.369(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.407(4) . ?
C16 C17 1.380(4) . ?
C16 C19 1.480(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.379(4) . ?
C18 H18 0.9300 . ?
C20 C21 1.374(4) . ?
C20 C25 1.430(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.404(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.344(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.416(4) . ?
C24 C25 1.422(4) . ?
C24 C26 1.414(5) . ?
C26 C27 1.363(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.399(4) . ?
C28 C29 1.509(4) . ?
C30 C31 1.383(3) . ?
C30 C35 1.422(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.393(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.349(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.417(4) . ?
C34 C35 1.415(4) . ?
C34 C38 1.412(4) . ?
C36 C37 1.401(4) . ?
C36 C39 1.517(3) . ?
C37 H37 0.9300 . ?
C37 C38 1.375(4) . ?
C40 C41 1.382(4) . ?
C40 C45 1.419(4) . ?
C41 H41 0.9300 . ?
C41 C42 1.414(4) . ?
C42 H42 0.9300 . ?
C42 C43 1.343(5) . ?
C43 H43 0.9300 . ?
C43 C44 1.416(4) . ?
C44 C45 1.416(3) . ?
C44 C48 1.417(4) . ?
C46 C47 1.404(3) . ?
C46 C49 1.507(4) . ?
C47 H47 0.9300 . ?
C47 C48 1.370(4) . ?
C50 C51 1.375(4) . ?
C50 C55 1.432(3) . ?
C51 H51 0.9300 . ?
C51 C52 1.407(4) . ?
C52 H52 0.9300 . ?
C52 C53 1.363(4) . ?
C53 H53 0.9300 . ?
C53 C54 1.409(4) . ?
C54 C55 1.411(3) . ?
C54 C58 1.425(4) . ?
C56 C57 1.407(3) . ?
C56 C59 1.501(3) . ?
C57 H57 0.9300 . ?
C57 C58 1.372(4) . ?
C60 C61 1.371(4) . ?
C60 C68 1.432(3) . ?
C61 H61 0.9300 . ?
C61 C62 1.404(4) . ?
C62 H62 0.9300 . ?
C62 C63 1.365(4) . ?
C63 H63 0.9300 . ?
C63 C64 1.401(4) . ?
C64 C65 1.428(4) . ?
C64 C68 1.413(3) . ?
C65 C66 1.350(4) . ?
C66 H66 0.9300 . ?
C66 C67 1.405(3) . ?
C67 C69 1.501(4) . ?
C70 C71 1.333(12) . ?
C70 C75 1.464(10) . ?
C70A C71A 1.382(10) . ?
C70A C75A 1.394(8) . ?
C71 H71 0.9300 . ?
C71 C72 1.432(10) . ?
C71A H71A 0.9300 . ?
C71A C72A 1.395(9) . ?
C72 H72 0.9300 . ?
C72 C73 1.384(8) . ?
C72A H72A 0.9300 . ?
C72A C73A 1.379(9) . ?
C73 H73 0.9300 . ?
C73 C74 1.399(11) . ?
C73A H73A 0.9300 . ?
C73A C74A 1.394(9) . ?
C74 C75 1.416(12) . ?
C74 C78 1.413(8) . ?
C74A C75A 1.394(9) . ?
C74A C78A 1.389(9) . ?
C76 C77 1.391(11) . ?
C76 C99 1.504(9) . ?
C76A C77A 1.379(8) . ?
C76A C99A 1.490(9) . ?
C77 H77 0.9300 . ?
C77 C78 1.390(11) . ?
C77A H77A 0.9300 . ?
C77A C78A 1.396(9) . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C79 C80 1.585(13) . ?
C79A H79C 0.9700 . ?
C79A H79D 0.9700 . ?
C79A C80A 1.548(10) . ?
C80 H80 0.9800 . ?
C80 C81 1.602(16) . ?
C80 C82 1.405(17) . ?
C80A H80A 0.9800 . ?
C80A C81A 1.563(10) . ?
C80A C82A 1.545(10) . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
C81A H81D 0.9600 . ?
C81A H81E 0.9600 . ?
C81A H81F 0.9600 . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
C82A H82D 0.9600 . ?
C82A H82E 0.9594 . ?
C82A H82F 0.9597 . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C83 C84 1.505(5) . ?
C84 H84 0.9800 . ?
C84 C85 1.484(8) . ?
C84 C86 1.524(8) . ?
C85 H85A 0.9600 . ?
C85 H85B 0.9600 . ?
C85 H85C 0.9600 . ?
C86 H86A 0.9600 . ?
C86 H86B 0.9600 . ?
C86 H86C 0.9600 . ?
C87 H87A 0.9700 . ?
C87 H87B 0.9700 . ?
C87 C88 1.526(5) . ?
C88 H88 0.9800 . ?
C88 C89 1.484(8) . ?
C88 C90 1.455(9) . ?
C89 H89A 0.9600 . ?
C89 H89B 0.9600 . ?
C89 H89C 0.9600 . ?
C90 H90A 0.9600 . ?
C90 H90B 0.9600 . ?
C90 H90C 0.9600 . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C91 C92 1.518(4) . ?
C92 H92 0.9800 . ?
C92 C93 1.525(5) . ?
C92 C94 1.505(5) . ?
C93 H93A 0.9600 . ?
C93 H93B 0.9600 . ?
C93 H93C 0.9600 . ?
C94 H94A 0.9600 . ?
C94 H94B 0.9600 . ?
C94 H94C 0.9600 . ?
C95 H95A 0.9700 . ?
C95 H95B 0.9700 . ?
C95 C96 1.503(5) . ?
C96 H96 0.9800 . ?
C96 C97 1.484(7) . ?
C96 C98 1.518(5) . ?
C97 H97A 0.9600 . ?
C97 H97B 0.9600 . ?
C97 H97C 0.9600 . ?
C98 H98A 0.9600 . ?
C98 H98B 0.9600 . ?
C98 H98C 0.9600 . ?
C100 H10B 0.9600 . ?
C100 H10C 0.9600 . ?
C100 H10D 0.9600 . ?
C101 H10E 0.9700 . ?
C101 H10F 0.9700 . ?
C101 C102 1.533(12) . ?
C102 H102 0.9800 . ?
C102 C103 1.485(14) . ?
C102 C104 1.482(15) . ?
C103 H10G 0.9600 . ?
C103 H10H 0.9600 . ?
C103 H10I 0.9600 . ?
C104 H10J 0.9600 . ?
C104 H10K 0.9600 . ?
C104 H10L 0.9600 . ?
O15 H15A 0.8200 . ?
O15 C105 1.375(9) . ?
C105 H10M 0.9600 . ?
C105 H10N 0.9600 . ?
C105 H10O 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
C26 O2 C79 115.4(4) . . ?
C26 O2 C79A 119.0(7) . . ?
C38 O4 C83 116.9(3) . . ?
C48 O6 C87 119.1(3) . . ?
C58 O8 C91 118.0(2) . . ?
C65 O10 C95 117.3(2) . . ?
C99 O13 C100 116.7(6) . . ?
C99A O13A C1C 116.0(7) . . ?
C78 O14 C101 119.6(6) . . ?
C78A O14A C1A 120.4(11) . . ?
C7 N1 C1 117.7(3) . . ?
C13 N1 C1 120.9(3) . . ?
C13 N1 C7 121.2(3) . . ?
C19 N2 H2 115.9 . . ?
C19 N2 C20 128.3(2) . . ?
C20 N2 H2 115.9 . . ?
C28 N3 C25 117.1(2) . . ?
C29 N4 H4 115.4 . . ?
C29 N4 C30 129.1(2) . . ?
C30 N4 H4 115.4 . . ?
C36 N5 C35 117.5(2) . . ?
C39 N6 H6 114.9 . . ?
C39 N6 C40 130.2(2) . . ?
C40 N6 H6 114.9 . . ?
C46 N7 C45 117.4(2) . . ?
C49 N8 H8 115.4 . . ?
C49 N8 C50 129.1(2) . . ?
C50 N8 H8 115.4 . . ?
C56 N9 C55 117.35(19) . . ?
C59 N10 H10 115.0 . . ?
C59 N10 C60 130.0(2) . . ?
C60 N10 H10 115.0 . . ?
C67 N11 C68 117.4(2) . . ?
C69 N12 H12 118.9 . . ?
C69 N12 H12A 110.5 . . ?
C69 N12 C70 122.1(4) . . ?
C69 N12 C70A 139.0(4) . . ?
C70 N12 H12 118.9 . . ?
C70A N12 H12A 110.5 . . ?
C76 N13 C75 118.0(8) . . ?
C76A N13A C75A 114.1(11) . . ?
C2 C1 N1 121.2(3) . . ?
C2 C1 C6 118.7(4) . . ?
C6 C1 N1 120.0(4) . . ?
O14A C1A H1AA 104.4 . . ?
O14A C1A H1AB 104.4 . . ?
O14A C1A C1B 131.4(14) . . ?
H1AA C1A H1AB 105.6 . . ?
C1B C1A H1AA 104.4 . . ?
C1B C1A H1AB 104.4 . . ?
C1A C1B H1B 118.5 . . ?
C1A C1B C1E 100.6(12) . . ?
C1D C1B C1A 87.4(16) . . ?
C1D C1B H1B 118.5 . . ?
C1D C1B C1E 108.2(13) . . ?
C1E C1B H1B 118.5 . . ?
O13A C1C H1CA 109.5 . . ?
O13A C1C H1CB 109.5 . . ?
O13A C1C H1CC 109.5 . . ?
H1CA C1C H1CB 109.5 . . ?
H1CA C1C H1CC 109.5 . . ?
H1CB C1C H1CC 109.5 . . ?
C1B C1D H1DA 129.2 . . ?
C1B C1D H1DB 101.7 . . ?
C1B C1D H1DC 96.0 . . ?
H1DA C1D H1DB 109.5 . . ?
H1DA C1D H1DC 109.4 . . ?
H1DB C1D H1DC 109.5 . . ?
C1B C1E H1EA 107.4 . . ?
C1B C1E H1EB 113.9 . . ?
C1B C1E H1EC 107.0 . . ?
H1EA C1E H1EB 109.5 . . ?
H1EA C1E H1EC 109.5 . . ?
H1EB C1E H1EC 109.5 . . ?
C1 C2 H2A 119.8 . . ?
C1 C2 C3 120.5(4) . . ?
C3 C2 H2A 119.8 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.8(5) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4A 121.0 . . ?
C5 C4 C3 118.0(5) . . ?
C5 C4 H4A 121.0 . . ?
C4 C5 H5 119.4 . . ?
C6 C5 C4 121.2(4) . . ?
C6 C5 H5 119.4 . . ?
C1 C6 H6A 119.7 . . ?
C5 C6 C1 120.6(5) . . ?
C5 C6 H6A 119.7 . . ?
C8 C7 N1 120.5(4) . . ?
C12 C7 N1 121.6(3) . . ?
C12 C7 C8 117.8(5) . . ?
C7 C8 H8A 119.3 . . ?
C9 C8 C7 121.3(5) . . ?
C9 C8 H8A 119.3 . . ?
C8 C9 H9 119.5 . . ?
C8 C9 C10 121.1(5) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10A 121.3 . . ?
C9 C10 C11 117.3(6) . . ?
C11 C10 H10A 121.3 . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 121.0(5) . . ?
C12 C11 H11 119.5 . . ?
C7 C12 H12B 119.3 . . ?
C11 C12 C7 121.4(4) . . ?
C11 C12 H12B 119.3 . . ?
N1 C13 C18 122.2(3) . . ?
C14 C13 N1 120.4(3) . . ?
C14 C13 C18 117.3(3) . . ?
C13 C14 H14 119.1 . . ?
C15 C14 C13 121.7(3) . . ?
C15 C14 H14 119.1 . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.8(3) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 C19 117.4(3) . . ?
C17 C16 C15 118.0(3) . . ?
C17 C16 C19 124.5(3) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 C16 121.6(3) . . ?
C18 C17 H17 119.2 . . ?
C13 C18 H18 119.7 . . ?
C17 C18 C13 120.5(3) . . ?
C17 C18 H18 119.7 . . ?
O1 C19 N2 121.9(3) . . ?
O1 C19 C16 122.3(3) . . ?
N2 C19 C16 115.8(3) . . ?
N2 C20 C25 115.1(2) . . ?
C21 C20 N2 125.8(3) . . ?
C21 C20 C25 119.1(3) . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.9(3) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 118.5 . . ?
C23 C22 C21 123.1(3) . . ?
C23 C22 H22 118.5 . . ?
C22 C23 H23 120.5 . . ?
C22 C23 C24 119.0(3) . . ?
C24 C23 H23 120.5 . . ?
C23 C24 C25 119.5(3) . . ?
C26 C24 C23 123.4(3) . . ?
C26 C24 C25 117.1(3) . . ?
N3 C25 C20 118.0(2) . . ?
N3 C25 C24 122.6(3) . . ?
C24 C25 C20 119.4(2) . . ?
O2 C26 C24 115.3(3) . . ?
O2 C26 C27 125.0(3) . . ?
C27 C26 C24 119.6(3) . . ?
C26 C27 H27 120.7 . . ?
C26 C27 C28 118.5(3) . . ?
C28 C27 H27 120.7 . . ?
N3 C28 C27 124.9(3) . . ?
N3 C28 C29 117.0(2) . . ?
C27 C28 C29 118.1(3) . . ?
O3 C29 N4 125.0(3) . . ?
O3 C29 C28 121.7(3) . . ?
N4 C29 C28 113.4(2) . . ?
N4 C30 C35 114.5(2) . . ?
C31 C30 N4 125.6(3) . . ?
C31 C30 C35 119.9(2) . . ?
C30 C31 H31 120.4 . . ?
C30 C31 C32 119.2(3) . . ?
C32 C31 H31 120.4 . . ?
C31 C32 H32 118.8 . . ?
C33 C32 C31 122.5(3) . . ?
C33 C32 H32 118.8 . . ?
C32 C33 H33 119.8 . . ?
C32 C33 C34 120.4(3) . . ?
C34 C33 H33 119.8 . . ?
C35 C34 C33 118.3(3) . . ?
C38 C34 C33 124.8(3) . . ?
C38 C34 C35 116.9(2) . . ?
N5 C35 C30 117.4(2) . . ?
N5 C35 C34 122.9(2) . . ?
C34 C35 C30 119.8(2) . . ?
N5 C36 C37 124.5(2) . . ?
N5 C36 C39 116.2(2) . . ?
C37 C36 C39 119.2(2) . . ?
C36 C37 H37 120.9 . . ?
C38 C37 C36 118.1(3) . . ?
C38 C37 H37 120.9 . . ?
O4 C38 C34 115.0(3) . . ?
O4 C38 C37 125.0(3) . . ?
C37 C38 C34 120.0(2) . . ?
O5 C39 N6 125.4(2) . . ?
O5 C39 C36 121.6(2) . . ?
N6 C39 C36 113.0(2) . . ?
N6 C40 C45 115.4(2) . . ?
C41 C40 N6 124.4(3) . . ?
C41 C40 C45 120.2(2) . . ?
C40 C41 H41 120.8 . . ?
C40 C41 C42 118.4(3) . . ?
C42 C41 H41 120.8 . . ?
C41 C42 H42 118.5 . . ?
C43 C42 C41 122.9(3) . . ?
C43 C42 H42 118.5 . . ?
C42 C43 H43 120.2 . . ?
C42 C43 C44 119.7(3) . . ?
C44 C43 H43 120.2 . . ?
C43 C44 C48 123.9(2) . . ?
C45 C44 C43 119.0(3) . . ?
C45 C44 C48 117.1(3) . . ?
N7 C45 C40 117.8(2) . . ?
N7 C45 C44 122.7(3) . . ?
C44 C45 C40 119.5(2) . . ?
N7 C46 C47 124.7(2) . . ?
N7 C46 C49 117.0(2) . . ?
C47 C46 C49 118.4(2) . . ?
C46 C47 H47 120.9 . . ?
C48 C47 C46 118.3(3) . . ?
C48 C47 H47 120.9 . . ?
O6 C48 C44 115.6(3) . . ?
O6 C48 C47 124.9(3) . . ?
C47 C48 C44 119.6(2) . . ?
O7 C49 N8 125.4(2) . . ?
O7 C49 C46 122.0(2) . . ?
N8 C49 C46 112.6(2) . . ?
N8 C50 C55 115.0(2) . . ?
C51 C50 N8 125.3(2) . . ?
C51 C50 C55 119.7(2) . . ?
C50 C51 H51 120.2 . . ?
C50 C51 C52 119.6(3) . . ?
C52 C51 H51 120.2 . . ?
C51 C52 H52 119.0 . . ?
C53 C52 C51 122.0(3) . . ?
C53 C52 H52 119.0 . . ?
C52 C53 H53 120.2 . . ?
C52 C53 C54 119.5(3) . . ?
C54 C53 H53 120.2 . . ?
C53 C54 C55 119.7(2) . . ?
C53 C54 C58 123.8(2) . . ?
C55 C54 C58 116.5(2) . . ?
N9 C55 C50 117.2(2) . . ?
N9 C55 C54 123.6(2) . . ?
C54 C55 C50 119.2(2) . . ?
N9 C56 C57 124.4(2) . . ?
N9 C56 C59 116.85(19) . . ?
C57 C56 C59 118.8(2) . . ?
C56 C57 H57 121.0 . . ?
C58 C57 C56 118.0(2) . . ?
C58 C57 H57 121.0 . . ?
O8 C58 C54 114.7(2) . . ?
O8 C58 C57 125.3(2) . . ?
C57 C58 C54 120.0(2) . . ?
O9 C59 N10 125.1(2) . . ?
O9 C59 C56 122.3(2) . . ?
N10 C59 C56 112.6(2) . . ?
N10 C60 C68 114.8(2) . . ?
C61 C60 N10 125.4(2) . . ?
C61 C60 C68 119.7(2) . . ?
C60 C61 H61 120.3 . . ?
C60 C61 C62 119.4(3) . . ?
C62 C61 H61 120.3 . . ?
C61 C62 H62 119.0 . . ?
C63 C62 C61 121.9(3) . . ?
C63 C62 H62 119.0 . . ?
C62 C63 H63 120.0 . . ?
C62 C63 C64 120.0(3) . . ?
C64 C63 H63 120.0 . . ?
C63 C64 C65 124.7(2) . . ?
C63 C64 C68 119.3(2) . . ?
C68 C64 C65 116.0(2) . . ?
O10 C65 C64 114.0(3) . . ?
C66 C65 O10 125.5(2) . . ?
C66 C65 C64 120.4(2) . . ?
C65 C66 H66 120.6 . . ?
C65 C66 C67 118.7(2) . . ?
C67 C66 H66 120.6 . . ?
N11 C67 C66 123.9(2) . . ?
N11 C67 C69 116.2(2) . . ?
C66 C67 C69 119.9(2) . . ?
N11 C68 C60 117.1(2) . . ?
N11 C68 C64 123.5(2) . . ?
C64 C68 C60 119.4(2) . . ?
O11 C69 N12 125.5(3) . . ?
O11 C69 C67 121.7(2) . . ?
N12 C69 C67 112.9(2) . . ?
N12 C70 C75 112.0(7) . . ?
C71 C70 N12 131.1(8) . . ?
C71 C70 C75 116.6(9) . . ?
C71A C70A N12 120.6(7) . . ?
C71A C70A C75A 121.8(11) . . ?
C75A C70A N12 117.4(9) . . ?
C70 C71 H71 118.7 . . ?
C70 C71 C72 122.6(7) . . ?
C72 C71 H71 118.7 . . ?
C70A C71A H71A 121.0 . . ?
C70A C71A C72A 118.0(10) . . ?
C72A C71A H71A 121.0 . . ?
C71 C72 H72 119.8 . . ?
C73 C72 C71 120.4(6) . . ?
C73 C72 H72 119.8 . . ?
C71A C72A H72A 119.8 . . ?
C73A C72A C71A 120.3(10) . . ?
C73A C72A H72A 119.8 . . ?
C72 C73 H73 119.9 . . ?
C72 C73 C74 120.3(6) . . ?
C74 C73 H73 119.9 . . ?
C72A C73A H73A 119.1 . . ?
C72A C73A C74A 121.8(10) . . ?
C74A C73A H73A 119.1 . . ?
C73 C74 C75 118.0(6) . . ?
C73 C74 C78 123.1(7) . . ?
C78 C74 C75 118.9(7) . . ?
C73A C74A C75A 118.0(10) . . ?
C78A C74A C73A 123.8(10) . . ?
C78A C74A C75A 118.1(11) . . ?
N13 C75 C70 117.8(9) . . ?
N13 C75 C74 120.0(8) . . ?
C74 C75 C70 122.1(9) . . ?
C70A C75A N13A 117.7(12) . . ?
C74A C75A N13A 122.5(11) . . ?
C74A C75A C70A 119.7(11) . . ?
N13 C76 C77 126.7(7) . . ?
N13 C76 C99 114.8(6) . . ?
C77 C76 C99 118.5(6) . . ?
N13A C76A C77A 129.7(11) . . ?
N13A C76A C99A 116.6(9) . . ?
C77A C76A C99A 113.7(9) . . ?
C76 C77 H77 122.0 . . ?
C78 C77 C76 116.1(6) . . ?
C78 C77 H77 122.0 . . ?
C76A C77A H77A 122.8 . . ?
C76A C77A C78A 114.3(11) . . ?
C78A C77A H77A 122.8 . . ?
O14 C78 C74 116.2(6) . . ?
O14 C78 C77 123.6(6) . . ?
C77 C78 C74 120.2(7) . . ?
O14A C78A C74A 118.0(11) . . ?
O14A C78A C77A 120.9(11) . . ?
C74A C78A C77A 120.9(13) . . ?
O2 C79 H79A 111.1 . . ?
O2 C79 H79B 111.1 . . ?
O2 C79 C80 103.3(6) . . ?
H79A C79 H79B 109.1 . . ?
C80 C79 H79A 111.1 . . ?
C80 C79 H79B 111.1 . . ?
O2 C79A H79C 108.5 . . ?
O2 C79A H79D 108.5 . . ?
O2 C79A C80A 115.1(12) . . ?
H79C C79A H79D 107.5 . . ?
C80A C79A H79C 108.5 . . ?
C80A C79A H79D 108.5 . . ?
C79 C80 H80 115.1 . . ?
C79 C80 C81 100.8(9) . . ?
C81 C80 H80 115.1 . . ?
C82 C80 C79 101.4(10) . . ?
C82 C80 H80 115.1 . . ?
C82 C80 C81 107.7(12) . . ?
C79A C80A H80A 102.0 . . ?
C79A C80A C81A 122.4(16) . . ?
C81A C80A H80A 102.0 . . ?
C82A C80A C79A 107.5(9) . . ?
C82A C80A H80A 102.0 . . ?
C82A C80A C81A 117(2) . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C80A C81A H81D 109.5 . . ?
C80A C81A H81E 109.5 . . ?
C80A C81A H81F 109.5 . . ?
H81D C81A H81E 109.5 . . ?
H81D C81A H81F 109.5 . . ?
H81E C81A H81F 109.5 . . ?
C80 C82 H82A 109.5 . . ?
C80 C82 H82B 109.5 . . ?
C80 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C80A C82A H82D 108.7 . . ?
C80A C82A H82E 107.9 . . ?
C80A C82A H82F 111.7 . . ?
H82D C82A H82E 109.5 . . ?
H82D C82A H82F 109.5 . . ?
H82E C82A H82F 109.5 . . ?
O4 C83 H83A 110.0 . . ?
O4 C83 H83B 110.0 . . ?
O4 C83 C84 108.3(3) . . ?
H83A C83 H83B 108.4 . . ?
C84 C83 H83A 110.0 . . ?
C84 C83 H83B 110.0 . . ?
C83 C84 H84 108.0 . . ?
C83 C84 C86 109.4(4) . . ?
C85 C84 C83 111.0(4) . . ?
C85 C84 H84 108.0 . . ?
C85 C84 C86 112.4(5) . . ?
C86 C84 H84 108.0 . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C84 C86 H86A 109.5 . . ?
C84 C86 H86B 109.5 . . ?
C84 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
O6 C87 H87A 110.1 . . ?
O6 C87 H87B 110.1 . . ?
O6 C87 C88 108.2(4) . . ?
H87A C87 H87B 108.4 . . ?
C88 C87 H87A 110.1 . . ?
C88 C87 H87B 110.1 . . ?
C87 C88 H88 109.4 . . ?
C89 C88 C87 110.7(4) . . ?
C89 C88 H88 109.4 . . ?
C90 C88 C87 108.4(5) . . ?
C90 C88 H88 109.4 . . ?
C90 C88 C89 109.3(6) . . ?
C88 C89 H89A 109.5 . . ?
C88 C89 H89B 109.5 . . ?
C88 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C88 C90 H90A 109.5 . . ?
C88 C90 H90B 109.5 . . ?
C88 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
O8 C91 H91A 110.1 . . ?
O8 C91 H91B 110.1 . . ?
O8 C91 C92 107.9(3) . . ?
H91A C91 H91B 108.4 . . ?
C92 C91 H91A 110.1 . . ?
C92 C91 H91B 110.1 . . ?
C91 C92 H92 108.5 . . ?
C91 C92 C93 107.5(3) . . ?
C93 C92 H92 108.5 . . ?
C94 C92 C91 112.0(3) . . ?
C94 C92 H92 108.5 . . ?
C94 C92 C93 111.8(3) . . ?
C92 C93 H93A 109.5 . . ?
C92 C93 H93B 109.5 . . ?
C92 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C92 C94 H94A 109.5 . . ?
C92 C94 H94B 109.5 . . ?
C92 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
O10 C95 H95A 110.1 . . ?
O10 C95 H95B 110.1 . . ?
O10 C95 C96 107.9(3) . . ?
H95A C95 H95B 108.4 . . ?
C96 C95 H95A 110.1 . . ?
C96 C95 H95B 110.1 . . ?
C95 C96 H96 108.4 . . ?
C95 C96 C98 108.9(4) . . ?
C97 C96 C95 111.5(4) . . ?
C97 C96 H96 108.4 . . ?
C97 C96 C98 111.1(4) . . ?
C98 C96 H96 108.4 . . ?
C96 C97 H97A 109.5 . . ?
C96 C97 H97B 109.5 . . ?
C96 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C96 C98 H98A 109.5 . . ?
C96 C98 H98B 109.5 . . ?
C96 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
O12 C99 O13 122.6(7) . . ?
O12 C99 C76 124.3(6) . . ?
O13 C99 C76 113.0(5) . . ?
O12A C99A O13A 119.4(10) . . ?
O12A C99A C76A 126.8(10) . . ?
O13A C99A C76A 113.6(9) . . ?
O13 C100 H10B 109.5 . . ?
O13 C100 H10C 109.5 . . ?
O13 C100 H10D 109.5 . . ?
H10B C100 H10C 109.5 . . ?
H10B C100 H10D 109.5 . . ?
H10C C100 H10D 109.5 . . ?
O14 C101 H10E 110.2 . . ?
O14 C101 H10F 110.2 . . ?
O14 C101 C102 107.6(7) . . ?
H10E C101 H10F 108.5 . . ?
C102 C101 H10E 110.2 . . ?
C102 C101 H10F 110.2 . . ?
C101 C102 H102 108.7 . . ?
C103 C102 C101 108.4(9) . . ?
C103 C102 H102 108.7 . . ?
C104 C102 C101 111.5(7) . . ?
C104 C102 H102 108.7 . . ?
C104 C102 C103 110.9(11) . . ?
C102 C103 H10G 109.5 . . ?
C102 C103 H10H 109.5 . . ?
C102 C103 H10I 109.5 . . ?
H10G C103 H10H 109.5 . . ?
H10G C103 H10I 109.5 . . ?
H10H C103 H10I 109.5 . . ?
C102 C104 H10J 109.5 . . ?
C102 C104 H10K 109.5 . . ?
C102 C104 H10L 109.5 . . ?
H10J C104 H10K 109.5 . . ?
H10J C104 H10L 109.5 . . ?
H10K C104 H10L 109.5 . . ?
C105 O15 H15A 109.5 . . ?
O15 C105 H10M 109.5 . . ?
O15 C105 H10N 109.5 . . ?
O15 C105 H10O 109.5 . . ?
H10M C105 H10N 109.5 . . ?
H10M C105 H10O 109.5 . . ?
H10N C105 H10O 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
O15 H15A O12 0.82 2.00 2.756(8) 153.4 . 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
O2 C26 C27 C28 -177.3(3) . . . . ?
O2 C79 C80 C81 -175.1(10) . . . . ?
O2 C79 C80 C82 74.2(10) . . . . ?
O2 C79A C80A C81A 156.0(19) . . . . ?
O2 C79A C80A C82A -63(2) . . . . ?
O4 C83 C84 C85 65.6(5) . . . . ?
O4 C83 C84 C86 -169.9(5) . . . . ?
O6 C87 C88 C89 61.1(6) . . . . ?
O6 C87 C88 C90 -179.0(6) . . . . ?
O8 C91 C92 C93 176.0(3) . . . . ?
O8 C91 C92 C94 52.9(4) . . . . ?
O10 C65 C66 C67 -179.1(2) . . . . ?
O10 C95 C96 C97 58.1(5) . . . . ?
O10 C95 C96 C98 -179.0(4) . . . . ?
O14 C101 C102 C103 -61.3(11) . . . . ?
O14 C101 C102 C104 61.1(9) . . . . ?
O14A C1A C1B C1D 43.4(19) . . . . ?
O14A C1A C1B C1E -65(2) . . . . ?
N1 C1 C2 C3 179.0(4) . . . . ?
N1 C1 C6 C5 178.2(4) . . . . ?
N1 C7 C8 C9 -177.5(5) . . . . ?
N1 C7 C12 C11 178.1(5) . . . . ?
N1 C13 C14 C15 177.7(3) . . . . ?
N1 C13 C18 C17 -179.5(3) . . . . ?
N2 C20 C21 C22 177.9(2) . . . . ?
N2 C20 C25 N3 3.3(3) . . . . ?
N2 C20 C25 C24 -177.2(2) . . . . ?
N3 C28 C29 O3 -163.8(3) . . . . ?
N3 C28 C29 N4 16.9(3) . . . . ?
N4 C30 C31 C32 176.2(3) . . . . ?
N4 C30 C35 N5 5.2(3) . . . . ?
N4 C30 C35 C34 -175.7(2) . . . . ?
N5 C36 C37 C38 -1.7(4) . . . . ?
N5 C36 C39 O5 -161.4(2) . . . . ?
N5 C36 C39 N6 18.7(3) . . . . ?
N6 C40 C41 C42 175.0(2) . . . . ?
N6 C40 C45 N7 6.5(3) . . . . ?
N6 C40 C45 C44 -172.1(2) . . . . ?
N7 C46 C47 C48 -2.3(4) . . . . ?
N7 C46 C49 O7 -165.2(2) . . . . ?
N7 C46 C49 N8 14.2(3) . . . . ?
N8 C50 C51 C52 175.0(3) . . . . ?
N8 C50 C55 N9 5.9(3) . . . . ?
N8 C50 C55 C54 -173.7(2) . . . . ?
N9 C56 C57 C58 -3.2(4) . . . . ?
N9 C56 C59 O9 -165.6(2) . . . . ?
N9 C56 C59 N10 15.3(3) . . . . ?
N10 C60 C61 C62 171.7(2) . . . . ?
N10 C60 C68 N11 7.5(3) . . . . ?
N10 C60 C68 C64 -172.5(2) . . . . ?
N11 C67 C69 O11 -165.7(2) . . . . ?
N11 C67 C69 N12 14.4(3) . . . . ?
N12 C70 C71 C72 175.1(10) . . . . ?
N12 C70 C75 N13 6.5(14) . . . . ?
N12 C70 C75 C74 -173.8(8) . . . . ?
N12 C70A C71A C72A 177.7(11) . . . . ?
N12 C70A C75A N13A 2.7(19) . . . . ?
N12 C70A C75A C74A -177.9(10) . . . . ?
N13 C76 C77 C78 -0.5(12) . . . . ?
N13 C76 C99 O12 5.6(9) . . . . ?
N13 C76 C99 O13 -176.9(6) . . . . ?
N13A C76A C77A C78A 2.1(17) . . . . ?
N13A C76A C99A O12A -176.6(14) . . . . ?
N13A C76A C99A O13A 8.5(17) . . . . ?
C1 N1 C7 C8 -40.5(5) . . . . ?
C1 N1 C7 C12 140.2(4) . . . . ?
C1 N1 C13 C14 -17.9(5) . . . . ?
C1 N1 C13 C18 160.4(3) . . . . ?
C1 C2 C3 C4 1.3(7) . . . . ?
C1A O14A C78A C74A 175.5(12) . . . . ?
C1A O14A C78A C77A -9(2) . . . . ?
C1C O13A C99A O12A 5.0(18) . . . . ?
C1C O13A C99A C76A -179.7(8) . . . . ?
C2 C1 C6 C5 -2.6(7) . . . . ?
C2 C3 C4 C5 0.5(8) . . . . ?
C3 C4 C5 C6 -3.4(8) . . . . ?
C4 C5 C6 C1 4.5(8) . . . . ?
C6 C1 C2 C3 -0.3(6) . . . . ?
C7 N1 C1 C2 123.5(4) . . . . ?
C7 N1 C1 C6 -57.3(5) . . . . ?
C7 N1 C13 C14 167.1(3) . . . . ?
C7 N1 C13 C18 -14.6(5) . . . . ?
C7 C8 C9 C10 0.1(10) . . . . ?
C8 C7 C12 C11 -1.3(8) . . . . ?
C8 C9 C10 C11 -2.4(11) . . . . ?
C9 C10 C11 C12 2.9(11) . . . . ?
C10 C11 C12 C7 -1.1(9) . . . . ?
C12 C7 C8 C9 1.8(7) . . . . ?
C13 N1 C1 C2 -51.7(5) . . . . ?
C13 N1 C1 C6 127.5(4) . . . . ?
C13 N1 C7 C8 134.7(4) . . . . ?
C13 N1 C7 C12 -44.6(6) . . . . ?
C13 C14 C15 C16 1.3(5) . . . . ?
C14 C13 C18 C17 -1.2(4) . . . . ?
C14 C15 C16 C17 -0.2(4) . . . . ?
C14 C15 C16 C19 -176.9(3) . . . . ?
C15 C16 C17 C18 -1.7(4) . . . . ?
C15 C16 C19 O1 18.3(4) . . . . ?
C15 C16 C19 N2 -162.1(2) . . . . ?
C16 C17 C18 C13 2.4(4) . . . . ?
C17 C16 C19 O1 -158.2(3) . . . . ?
C17 C16 C19 N2 21.4(4) . . . . ?
C18 C13 C14 C15 -0.6(5) . . . . ?
C19 N2 C20 C21 7.8(4) . . . . ?
C19 N2 C20 C25 -174.2(2) . . . . ?
C19 C16 C17 C18 174.8(3) . . . . ?
C20 N2 C19 O1 3.9(4) . . . . ?
C20 N2 C19 C16 -175.8(2) . . . . ?
C20 C21 C22 C23 -0.1(4) . . . . ?
C21 C20 C25 N3 -178.6(2) . . . . ?
C21 C20 C25 C24 1.0(3) . . . . ?
C21 C22 C23 C24 -0.7(4) . . . . ?
C22 C23 C24 C25 1.7(4) . . . . ?
C22 C23 C24 C26 -177.8(3) . . . . ?
C23 C24 C25 N3 177.7(2) . . . . ?
C23 C24 C25 C20 -1.8(4) . . . . ?
C23 C24 C26 O2 -0.8(4) . . . . ?
C23 C24 C26 C27 179.5(3) . . . . ?
C24 C26 C27 C28 2.4(4) . . . . ?
C25 N3 C28 C27 -0.3(4) . . . . ?
C25 N3 C28 C29 -179.2(2) . . . . ?
C25 C20 C21 C22 0.0(4) . . . . ?
C25 C24 C26 O2 179.7(3) . . . . ?
C25 C24 C26 C27 0.0(4) . . . . ?
C26 O2 C79 C80 172.7(6) . . . . ?
C26 O2 C79A C80A -99.6(12) . . . . ?
C26 C24 C25 N3 -2.8(4) . . . . ?
C26 C24 C25 C20 177.7(2) . . . . ?
C26 C27 C28 N3 -2.3(4) . . . . ?
C26 C27 C28 C29 176.5(3) . . . . ?
C27 C28 C29 O3 17.3(4) . . . . ?
C27 C28 C29 N4 -162.1(3) . . . . ?
C28 N3 C25 C20 -177.5(2) . . . . ?
C28 N3 C25 C24 3.0(3) . . . . ?
C29 N4 C30 C31 3.3(4) . . . . ?
C29 N4 C30 C35 -178.3(3) . . . . ?
C30 N4 C29 O3 3.9(5) . . . . ?
C30 N4 C29 C28 -176.7(2) . . . . ?
C30 C31 C32 C33 0.2(5) . . . . ?
C31 C30 C35 N5 -176.3(2) . . . . ?
C31 C30 C35 C34 2.8(4) . . . . ?
C31 C32 C33 C34 1.0(5) . . . . ?
C32 C33 C34 C35 -0.3(4) . . . . ?
C32 C33 C34 C38 178.6(3) . . . . ?
C33 C34 C35 N5 177.4(2) . . . . ?
C33 C34 C35 C30 -1.6(4) . . . . ?
C33 C34 C38 O4 0.8(4) . . . . ?
C33 C34 C38 C37 -179.0(3) . . . . ?
C35 N5 C36 C37 0.1(4) . . . . ?
C35 N5 C36 C39 -177.7(2) . . . . ?
C35 C30 C31 C32 -2.1(4) . . . . ?
C35 C34 C38 O4 179.6(2) . . . . ?
C35 C34 C38 C37 -0.1(4) . . . . ?
C36 N5 C35 C30 -179.4(2) . . . . ?
C36 N5 C35 C34 1.5(3) . . . . ?
C36 C37 C38 O4 -178.1(3) . . . . ?
C36 C37 C38 C34 1.6(4) . . . . ?
C37 C36 C39 O5 20.7(4) . . . . ?
C37 C36 C39 N6 -159.2(2) . . . . ?
C38 O4 C83 C84 173.7(3) . . . . ?
C38 C34 C35 N5 -1.6(4) . . . . ?
C38 C34 C35 C30 179.4(2) . . . . ?
C39 N6 C40 C41 -0.4(4) . . . . ?
C39 N6 C40 C45 178.4(2) . . . . ?
C39 C36 C37 C38 176.1(2) . . . . ?
C40 N6 C39 O5 6.4(4) . . . . ?
C40 N6 C39 C36 -173.7(2) . . . . ?
C40 C41 C42 C43 -1.2(4) . . . . ?
C41 C40 C45 N7 -174.6(2) . . . . ?
C41 C40 C45 C44 6.8(3) . . . . ?
C41 C42 C43 C44 3.0(5) . . . . ?
C42 C43 C44 C45 0.1(4) . . . . ?
C42 C43 C44 C48 -178.9(3) . . . . ?
C43 C44 C45 N7 176.6(2) . . . . ?
C43 C44 C45 C40 -4.9(3) . . . . ?
C43 C44 C48 O6 5.0(4) . . . . ?
C43 C44 C48 C47 -176.0(3) . . . . ?
C45 N7 C46 C47 3.0(3) . . . . ?
C45 N7 C46 C49 -177.54(19) . . . . ?
C45 C40 C41 C42 -3.8(4) . . . . ?
C45 C44 C48 O6 -174.0(2) . . . . ?
C45 C44 C48 C47 5.0(4) . . . . ?
C46 N7 C45 C40 -178.0(2) . . . . ?
C46 N7 C45 C44 0.5(3) . . . . ?
C46 C47 C48 O6 177.0(2) . . . . ?
C46 C47 C48 C44 -1.9(4) . . . . ?
C47 C46 C49 O7 14.3(3) . . . . ?
C47 C46 C49 N8 -166.3(2) . . . . ?
C48 O6 C87 C88 -167.5(3) . . . . ?
C48 C44 C45 N7 -4.4(3) . . . . ?
C48 C44 C45 C40 174.1(2) . . . . ?
C49 N8 C50 C51 -0.7(4) . . . . ?
C49 N8 C50 C55 177.5(2) . . . . ?
C49 C46 C47 C48 178.3(2) . . . . ?
C50 N8 C49 O7 7.7(4) . . . . ?
C50 N8 C49 C46 -171.6(2) . . . . ?
C50 C51 C52 C53 -0.3(5) . . . . ?
C51 C50 C55 N9 -175.9(2) . . . . ?
C51 C50 C55 C54 4.6(4) . . . . ?
C51 C52 C53 C54 2.1(5) . . . . ?
C52 C53 C54 C55 -0.5(4) . . . . ?
C52 C53 C54 C58 -179.3(3) . . . . ?
C53 C54 C55 N9 177.7(2) . . . . ?
C53 C54 C55 C50 -2.8(4) . . . . ?
C53 C54 C58 O8 1.4(4) . . . . ?
C53 C54 C58 C57 -178.8(3) . . . . ?
C55 N9 C56 C57 2.4(3) . . . . ?
C55 N9 C56 C59 -177.31(19) . . . . ?
C55 C50 C51 C52 -3.1(4) . . . . ?
C55 C54 C58 O8 -177.5(2) . . . . ?
C55 C54 C58 C57 2.4(4) . . . . ?
C56 N9 C55 C50 -178.4(2) . . . . ?
C56 N9 C55 C54 1.1(3) . . . . ?
C56 C57 C58 O8 -179.5(2) . . . . ?
C56 C57 C58 C54 0.6(4) . . . . ?
C57 C56 C59 O9 14.7(3) . . . . ?
C57 C56 C59 N10 -164.4(2) . . . . ?
C58 O8 C91 C92 -169.1(2) . . . . ?
C58 C54 C55 N9 -3.4(4) . . . . ?
C58 C54 C55 C50 176.1(2) . . . . ?
C59 N10 C60 C61 -1.3(4) . . . . ?
C59 N10 C60 C68 176.4(2) . . . . ?
C59 C56 C57 C58 176.5(2) . . . . ?
C60 N10 C59 O9 11.6(4) . . . . ?
C60 N10 C59 C56 -169.2(2) . . . . ?
C60 C61 C62 C63 2.5(4) . . . . ?
C61 C60 C68 N11 -174.6(2) . . . . ?
C61 C60 C68 C64 5.4(4) . . . . ?
C61 C62 C63 C64 1.5(4) . . . . ?
C62 C63 C64 C65 177.3(3) . . . . ?
C62 C63 C64 C68 -2.1(4) . . . . ?
C63 C64 C65 O10 0.6(4) . . . . ?
C63 C64 C65 C66 -179.0(3) . . . . ?
C63 C64 C68 N11 178.7(2) . . . . ?
C63 C64 C68 C60 -1.3(4) . . . . ?
C64 C65 C66 C67 0.4(4) . . . . ?
C65 O10 C95 C96 179.7(3) . . . . ?
C65 C64 C68 N11 -0.7(3) . . . . ?
C65 C64 C68 C60 179.3(2) . . . . ?
C65 C66 C67 N11 -0.9(4) . . . . ?
C65 C66 C67 C69 178.8(2) . . . . ?
C66 C67 C69 O11 14.5(4) . . . . ?
C66 C67 C69 N12 -165.4(2) . . . . ?
C67 N11 C68 C60 -179.7(2) . . . . ?
C67 N11 C68 C64 0.3(3) . . . . ?
C68 N11 C67 C66 0.5(3) . . . . ?
C68 N11 C67 C69 -179.2(2) . . . . ?
C68 C60 C61 C62 -5.9(4) . . . . ?
C68 C64 C65 O10 179.9(2) . . . . ?
C68 C64 C65 C66 0.4(4) . . . . ?
C69 N12 C70 C71 3.7(16) . . . . ?
C69 N12 C70 C75 176.7(6) . . . . ?
C69 N12 C70A C71A -1(2) . . . . ?
C69 N12 C70A C75A -176.9(8) . . . . ?
C70 N12 C69 O11 7.4(7) . . . . ?
C70 N12 C69 C67 -172.7(7) . . . . ?
C70 C71 C72 C73 -3.5(13) . . . . ?
C70A N12 C69 O11 8.4(11) . . . . ?
C70A N12 C69 C67 -171.7(10) . . . . ?
C70A C71A C72A C73A 2.7(19) . . . . ?
C71 C70 C75 N13 -179.3(10) . . . . ?
C71 C70 C75 C74 0.3(16) . . . . ?
C71 C72 C73 C74 1.9(11) . . . . ?
C71A C70A C75A N13A -173.2(14) . . . . ?
C71A C70A C75A C74A 6(2) . . . . ?
C71A C72A C73A C74A 1.4(17) . . . . ?
C72 C73 C74 C75 0.7(11) . . . . ?
C72 C73 C74 C78 -178.6(6) . . . . ?
C72A C73A C74A C75A -1.9(15) . . . . ?
C72A C73A C74A C78A -177.8(12) . . . . ?
C73 C74 C75 N13 177.8(8) . . . . ?
C73 C74 C75 C70 -1.9(13) . . . . ?
C73 C74 C78 O14 4.3(9) . . . . ?
C73 C74 C78 C77 -176.8(7) . . . . ?
C73A C74A C75A N13A 177.5(11) . . . . ?
C73A C74A C75A C70A -1.8(17) . . . . ?
C73A C74A C78A O14A -2(2) . . . . ?
C73A C74A C78A C77A -177.7(11) . . . . ?
C75 N13 C76 C77 1.5(12) . . . . ?
C75 N13 C76 C99 -177.6(7) . . . . ?
C75 C70 C71 C72 2.3(16) . . . . ?
C75 C74 C78 O14 -175.0(6) . . . . ?
C75 C74 C78 C77 3.9(10) . . . . ?
C75A N13A C76A C77A -2.0(18) . . . . ?
C75A N13A C76A C99A 179.7(11) . . . . ?
C75A C70A C71A C72A -7(2) . . . . ?
C75A C74A C78A O14A -177.6(12) . . . . ?
C75A C74A C78A C77A 6(2) . . . . ?
C76 N13 C75 C70 179.9(9) . . . . ?
C76 N13 C75 C74 0.2(13) . . . . ?
C76 C77 C78 O14 176.5(6) . . . . ?
C76 C77 C78 C74 -2.3(10) . . . . ?
C76A N13A C75A C70A -176.6(12) . . . . ?
C76A N13A C75A C74A 4.1(18) . . . . ?
C76A C77A C78A O14A 179.9(12) . . . . ?
C76A C77A C78A C74A -4.2(19) . . . . ?
C77 C76 C99 O12 -173.6(7) . . . . ?
C77 C76 C99 O13 3.9(8) . . . . ?
C77A C76A C99A O12A 4.8(19) . . . . ?
C77A C76A C99A O13A -170.1(10) . . . . ?
C78 O14 C101 C102 -157.0(7) . . . . ?
C78 C74 C75 N13 -2.9(12) . . . . ?
C78 C74 C75 C70 177.5(9) . . . . ?
C78A O14A C1A C1B 175.0(17) . . . . ?
C78A C74A C75A N13A -6.4(18) . . . . ?
C78A C74A C75A C70A 174.3(14) . . . . ?
C79 O2 C26 C24 172.9(5) . . . . ?
C79 O2 C26 C27 -7.4(6) . . . . ?
C79A O2 C26 C24 -150.2(8) . . . . ?
C79A O2 C26 C27 29.4(9) . . . . ?
C83 O4 C38 C34 -169.0(3) . . . . ?
C83 O4 C38 C37 10.7(4) . . . . ?
C87 O6 C48 C44 169.9(3) . . . . ?
C87 O6 C48 C47 -9.1(4) . . . . ?
C91 O8 C58 C54 168.6(2) . . . . ?
C91 O8 C58 C57 -11.3(4) . . . . ?
C95 O10 C65 C64 179.9(2) . . . . ?
C95 O10 C65 C66 -0.5(4) . . . . ?
C99 C76 C77 C78 178.6(6) . . . . ?
C99A C76A C77A C78A -179.5(12) . . . . ?
C100 O13 C99 O12 0.4(9) . . . . ?
C100 O13 C99 C76 -177.1(5) . . . . ?
C101 O14 C78 C74 165.4(6) . . . . ?
C101 O14 C78 C77 -13.5(9) . . . . ?

_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 1.598
_oxdiff_exptl_absorpt_empirical_full_min 0.528
