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

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

data_eo10_100k_auto
_database_code_depnum_ccdc_archive 'CCDC 2113723'
loop_
_audit_author_name
_audit_author_address
'Gediminas Kreiza'
;Vilnius University
Lithuania
;
_audit_update_record             
;
2021-10-04 deposited with the CCDC.	2021-12-29 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT213_eo10_100k_auto      
;
PROBLEM: Atom C100            has ADP max/min Ratio .....        4.1 prolat
RESPONSE: Strong disroder of t-butyl groups
;
# Added during the CSD deposition process: Monday 04 October 2021 12:02 PM
# end Validation Reply Form

_audit_creation_date             2021-10-04
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H52 N4'
_chemical_formula_sum            'C48 H52 N4'
_chemical_formula_weight         684.93
_chemical_absolute_configuration .
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C N H'
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'

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

_cell_length_a                   12.72429(16)
_cell_length_b                   24.1867(2)
_cell_length_c                   14.22098(19)
_cell_angle_alpha                90
_cell_angle_beta                 108.7464(14)
_cell_angle_gamma                90
_cell_volume                     4144.45(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    29550
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.3750
_cell_measurement_theta_min      3.2790
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.487
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.865
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.110a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
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    1.098
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1472
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 0 1 0.0904
2 0 -1 0.0728
0 16 1 0.0370
0 0 9 0.0134
-5 13 1 0.0792
0 -16 -1 0.0434
0 0 -9 0.0163
0 4 -8 0.0180
0 -4 8 0.0180
0 13 5 0.0317
7 -1 2 0.0640

_exptl_crystal_recrystallization_method DCM/Methanol
_exptl_crystal_size_max          0.171
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.03
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.9981 0.0000 1.0012 0.1950 0.0439 -0.1399
1.9981 -0.0000 -1.0012 -0.1950 -0.0439 0.1399
-0.1265 15.5105 1.3860 -0.5232 -0.1514 -0.8387
-0.0589 -0.4862 8.7554 0.2805 -0.9480 -0.1504
-4.6213 12.9378 0.8739 -0.0705 0.2500 -0.9657
0.3083 -15.6091 -0.9819 0.5236 0.0936 0.8468
0.1200 0.2838 -8.7795 -0.2788 0.9461 0.1650
-0.1243 3.8876 -8.4209 -0.3815 0.9234 -0.0435
0.1243 -3.8876 8.4209 0.3815 -0.9234 0.0435
-0.1812 13.0393 4.9271 -0.3229 -0.5309 -0.7835
6.9396 -0.9170 2.2214 -0.4757 -0.7722 0.4213

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            56243
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.825
_diffrn_reflns_theta_min         3.282
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9999
_diffrn_measured_fraction_theta_max 0.9597
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00 -89.00   0.50    3.00    --  -48.89 -57.00   0.00   52
  2  ω    -47.00  23.00   0.50    3.00    --  -48.89  57.00 150.00  140
  3  ω   -115.00 -75.00   0.50    3.00    --  -48.89-125.00-120.00   80
  4  ω    -12.00  23.00   0.50    3.00    --  -48.89  19.00 120.00   70
  5  ω    -73.00 -47.00   0.50    3.00    --  -48.89 -57.00   0.00   52
  6  ω     36.00 119.00   0.50    3.00    --   48.89  57.00  30.00  166
  7  ω    -15.00  12.00   0.50    3.00    --   48.89 -19.00 -30.00   54
  8  ω     36.00 115.00   0.50    3.00    --   48.89  57.00 -30.00  158
  9  ω     74.00  99.00   0.50    3.00    --   48.89 125.00-180.00   50
 10  ω    -22.00  13.00   0.50    3.00    --   48.89 -19.00   0.00   70
 11  ω    -23.00  15.00   0.50    3.00    --   48.89 -19.00 -90.00   76
 12  ω   -177.00-103.00   0.50   12.00    -- -104.16 -19.00 -90.00  148
 13  ω   -111.00 -34.00   0.50   12.00    -- -104.16 125.00-120.00  154
 14  ω   -123.00 -92.00   0.50   12.00    -- -104.16 -57.00  30.00   62
 15  ω    -66.00 -35.00   0.50   12.00    -- -104.16  57.00 -90.00   62
 16  ω   -156.00-126.00   0.50   12.00    -- -104.16 -57.00   0.00   60
 17  ω   -166.00 -82.00   0.50   12.00    -- -104.16 -77.00  60.00  168
 18  ω    -64.00 -34.00   0.50   12.00    -- -104.16  57.00 120.00   60
 19  ω   -124.00 -82.00   0.50   12.00    -- -104.16 -77.00 -30.00   84
 20  ω   -107.00 -82.00   0.50   12.00    -- -104.16 -77.00  30.00   50
 21  ω   -171.00-124.00   0.50   12.00    -- -104.16 -77.00  30.00   94
 22  ω   -129.00 -90.00   0.50   12.00    -- -104.16 -57.00 -30.00   78
 23  ω   -119.00 -87.00   0.50   12.00    -- -104.16 -99.00 -90.00   64
 24  ω   -118.00 -91.00   0.50   12.00    -- -104.16 -57.00   0.00   54
 25  ω   -166.00-140.00   0.50   12.00    -- -104.16 -99.00 -90.00   52
 26  ω   -110.00 -51.00   0.50   12.00    -- -104.16 125.00  60.00  118
 27  ω   -108.00 -82.00   0.50   12.00    -- -104.16 -77.00   0.00   52
 28  ω   -153.00-127.00   0.50   12.00    -- -104.16 -57.00  30.00   52
 29  ω   -174.00-132.00   0.50   12.00    -- -104.16 -19.00 -60.00   84
 30  ω    -66.00 -39.00   0.50   12.00    -- -104.16  57.00  30.00   54
 31  ω   -173.00-137.00   0.50   12.00    -- -104.16 -77.00   0.00   72
 32  ω   -148.00 -91.00   0.50   12.00    -- -104.16 -57.00  60.00  114
 33  ω     32.00  57.00   0.50   12.00    --  104.16 -57.00   0.00   50
 34  ω     94.00 174.00   0.50   12.00    --  104.16  37.00 150.00  160
 35  ω     33.00  98.00   0.50   12.00    --  104.16 -99.00-150.00  130
 36  ω     90.00 116.00   0.50   12.00    --  104.16  57.00 -30.00   52
 37  ω     83.00 109.00   0.50   12.00    --  104.16  77.00   0.00   52
 38  ω     36.00  61.00   0.50   12.00    --  104.16 -57.00 -30.00   50
 39  ω     91.00 116.00   0.50   12.00    --  104.16  57.00   0.00   50
 40  ω    139.00 167.00   0.50   12.00    --  104.16  77.00 -30.00   56
 41  ω     99.00 148.00   0.50   12.00    --  104.16  37.00-180.00   98
 42  ω     83.00 109.00   0.50   12.00    --  104.16  77.00 -30.00   52
 43  ω    131.00 156.00   0.50   12.00    --  104.16  57.00  30.00   50
 44  ω     90.00 116.00   0.50   12.00    --  104.16  57.00  30.00   52
 45  ω     33.00  88.00   0.50   12.00    --  104.16 -99.00 -30.00  110
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0828542000
_diffrn_orient_matrix_UB_12      -0.0370339000
_diffrn_orient_matrix_UB_13      0.0294245000
_diffrn_orient_matrix_UB_21      -0.0765192000
_diffrn_orient_matrix_UB_22      -0.0006604000
_diffrn_orient_matrix_UB_23      -0.1088271000
_diffrn_orient_matrix_UB_31      0.0601569000
_diffrn_orient_matrix_UB_32      -0.0518256000
_diffrn_orient_matrix_UB_33      -0.0196475000
_diffrn_oxdiff_digest_frames     
;
0191ec1bcc1821d86df55022f17583045803666305d
;
_diffrn_oxdiff_digest_hkl        
;
01b52b320359c3b6986f75ac3250a036042475
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.910
_reflns_Friedel_fraction_full    0.989
_reflns_Friedel_fraction_max     0.938
_reflns_number_gt                16055
_reflns_number_total             16763
_reflns_odcompleteness_completeness 99.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.65
_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 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.555
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details 
;
 Flack x determined using 7042 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.49(11)
_refine_ls_extinction_coef       0.00056(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     962
_refine_ls_number_reflns         16763
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0511
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0628P)²+2.0402P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1316
_refine_ls_wR_factor_ref         0.1330
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C31(H31), C30(H30), C15(H15), C75(H75), C88(H88), C62(H62), C17(H17),
 C23(H23), C65(H65), C21(H21), C68(H68), C73(H73), C28(H28), C33(H33), C36(H36),
  C86(H86), C2(H2), C18(H18), C85(H85), C66(H66), C78(H78), C61(H61), C34(H34),
 C81(H81), C3(H3), C59(H59), C7(H7), C79(H79), C6(H6), C58(H58), C57(H57),
 C5(H5)
2.b Idealised Me refined as rotating group:
 C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C42(H42A,H42B,H42C), C48(H48A,H48B,
 H48C), C50(H50A,H50B,H50C), C43(H43A,H43B,H43C), C90(H90A,H90B,H90C), C51(H51A,
 H51B,H51C), C44(H44A,H44B,H44C), C91(H91A,H91B,H91C), C92(H92A,H92B,H92C),
 C52(H52A,H52B,H52C), C102(H10A,H10B,H10C), C103(H10D,H10E,H10F), C98(H98A,H98B,
 H98C), C94(H94A,H94B,H94C), C95(H95A,H95B,H95C), C38(H38A,H38B,H38C),
 C104(H10G,H10H,H10I), C96(H96A,H96B,H96C), C39(H39A,H39B,H39C), C99(H99A,H99B,
 H99C), C40(H40A,H40B,H40C), C100(H10J,H10K,H10L)
;
_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
N24 N -0.4883(2) -0.54584(10) -0.61063(19) 0.0257(5) Uani 1 1 d . . . . .
N76 N -0.9861(2) -0.46839(11) -0.61390(19) 0.0277(5) Uani 1 1 d . . . . .
N63 N -0.8440(2) -0.47172(11) -0.75245(19) 0.0280(5) Uani 1 1 d . . . . .
N11 N -0.3467(2) -0.48216(11) -0.71346(19) 0.0275(5) Uani 1 1 d . . . . .
N10 N -0.2586(2) -0.42046(12) -0.5884(2) 0.0325(6) Uani 1 1 d . . . . .
N54 N -0.8271(2) -0.56781(11) -0.7397(2) 0.0331(6) Uani 1 1 d . . . . .
N8 N -0.1681(3) -0.35680(13) -0.4702(2) 0.0431(7) Uani 1 1 d . . . . .
C32 C -0.5089(2) -0.49316(12) -0.5793(2) 0.0245(6) Uani 1 1 d . . . . .
C31 C -0.5402(3) -0.44490(13) -0.6341(2) 0.0275(6) Uani 1 1 d . . . . .
H31 H -0.548020 -0.443618 -0.702740 0.033 Uiso 1 1 calc R U . . .
C27 C -0.4971(3) -0.49514(13) -0.4779(2) 0.0261(6) Uani 1 1 d . . . . .
C1 C -0.2862(2) -0.47191(13) -0.6128(2) 0.0272(6) Uani 1 1 d . . . . .
C26 C -0.4675(2) -0.55147(13) -0.4452(2) 0.0266(6) Uani 1 1 d . . . . .
C64 C -0.7920(2) -0.45348(13) -0.8210(2) 0.0267(6) Uani 1 1 d . . . . .
C20 C -0.4800(2) -0.55919(12) -0.7050(2) 0.0260(6) Uani 1 1 d . . . . .
C14 C -0.3563(2) -0.49590(12) -0.8755(2) 0.0261(6) Uani 1 1 d . . . . .
C45 C -0.6072(3) -0.66768(13) -0.9083(2) 0.0320(7) Uani 1 1 d . . . . .
C83 C -1.0272(3) -0.55773(13) -0.5902(2) 0.0281(6) Uani 1 1 d . . . . .
C25 C -0.4638(2) -0.58126(13) -0.5290(2) 0.0275(6) Uani 1 1 d . . . . .
C69 C -0.8093(3) -0.39662(13) -0.8361(2) 0.0286(6) Uani 1 1 d . . . . .
C29 C -0.5498(3) -0.39881(13) -0.4834(2) 0.0279(6) Uani 1 1 d . . . . .
C13 C -0.4206(2) -0.53887(12) -0.8481(2) 0.0269(6) Uani 1 1 d . . . . .
C77 C -0.9466(3) -0.47825(13) -0.5126(2) 0.0289(6) Uani 1 1 d . . . . .
C12 C -0.4137(2) -0.52862(12) -0.7485(2) 0.0255(6) Uani 1 1 d . . . . .
C30 C -0.5596(3) -0.39871(13) -0.5845(2) 0.0292(6) Uani 1 1 d . . . . .
H30 H -0.580607 -0.365290 -0.620759 0.035 Uiso 1 1 calc R U . . .
N56 N -0.8197(3) -0.66283(13) -0.7330(3) 0.0464(8) Uani 1 1 d . . . . .
C19 C -0.3154(3) -0.46106(13) -0.7931(2) 0.0281(6) Uani 1 1 d . . . . .
C53 C -0.8107(2) -0.52023(13) -0.6930(2) 0.0289(6) Uani 1 1 d . . . . .
C82 C -0.9699(3) -0.53375(13) -0.4945(2) 0.0304(6) Uani 1 1 d . . . . .
C16 C -0.2652(3) -0.44064(13) -0.9681(2) 0.0300(6) Uani 1 1 d . . . . .
C15 C -0.3309(3) -0.48578(13) -0.9625(2) 0.0294(6) Uani 1 1 d . . . . .
H15 H -0.358438 -0.509748 -1.017893 0.035 Uiso 1 1 calc R U . . .
C22 C -0.5393(2) -0.61785(12) -0.8553(2) 0.0267(6) Uani 1 1 d . . . . .
C87 C -1.1250(3) -0.62185(13) -0.7192(3) 0.0300(6) Uani 1 1 d . . . . .
C72 C -0.9587(3) -0.42126(13) -0.6625(2) 0.0275(6) Uani 1 1 d . . . . .
C67 C -0.6952(3) -0.39636(14) -0.9429(2) 0.0319(7) Uani 1 1 d . . . . .
C75 C -0.9149(3) -0.32698(13) -0.7601(3) 0.0326(7) Uani 1 1 d . . . . .
H75 H -0.902412 -0.295614 -0.795272 0.039 Uiso 1 1 calc R U . . .
C88 C -1.0728(3) -0.61016(13) -0.6195(2) 0.0295(6) Uani 1 1 d . . . . .
H88 H -1.067994 -0.637834 -0.570847 0.035 Uiso 1 1 calc R U . . .
C62 C -0.7630(3) -0.51321(14) -0.5891(3) 0.0337(7) Uani 1 1 d . . . . .
H62 H -0.749493 -0.477340 -0.560545 0.040 Uiso 1 1 calc R U . . .
C9 C -0.1996(3) -0.41004(14) -0.4908(3) 0.0340(7) Uani 1 1 d . . . . .
C84 C -1.0346(2) -0.51701(12) -0.6619(2) 0.0262(6) Uani 1 1 d . . . . .
C17 C -0.2273(3) -0.40615(13) -0.8850(2) 0.0318(7) Uani 1 1 d . . . . .
H17 H -0.183226 -0.375055 -0.888681 0.038 Uiso 1 1 calc R U . . .
C23 C -0.4810(3) -0.58374(12) -0.8993(2) 0.0274(6) Uani 1 1 d . . . . .
H23 H -0.482258 -0.591051 -0.965318 0.033 Uiso 1 1 calc R U . . .
C70 C -0.8744(3) -0.37845(13) -0.7748(2) 0.0287(6) Uani 1 1 d . . . . .
C35 C -0.4208(3) -0.63411(15) -0.3446(3) 0.0392(8) Uani 1 1 d . . . . .
C65 C -0.7261(3) -0.48265(13) -0.8646(2) 0.0288(6) Uani 1 1 d . . . . .
H65 H -0.713882 -0.521230 -0.853965 0.035 Uiso 1 1 calc R U . . .
C41 C -0.5699(3) -0.34504(13) -0.4342(2) 0.0323(7) Uani 1 1 d . . . . .
C21 C -0.5403(3) -0.60340(12) -0.7590(2) 0.0275(6) Uani 1 1 d . . . . .
H21 H -0.584153 -0.624885 -0.729783 0.033 Uiso 1 1 calc R U . . .
C55 C -0.7993(3) -0.61409(15) -0.6814(3) 0.0363(7) Uani 1 1 d . . . . .
C68 C -0.7625(3) -0.36827(13) -0.8985(2) 0.0314(7) Uani 1 1 d . . . . .
H68 H -0.776511 -0.329917 -0.910655 0.038 Uiso 1 1 calc R U . . .
C73 C -0.9961(3) -0.36909(13) -0.6463(2) 0.0305(6) Uani 1 1 d . . . . .
H73 H -1.037999 -0.365590 -0.602092 0.037 Uiso 1 1 calc R U . . .
C28 C -0.5174(3) -0.44746(13) -0.4304(2) 0.0277(6) Uani 1 1 d . . . . .
H28 H -0.508981 -0.448485 -0.361551 0.033 Uiso 1 1 calc R U . . .
C89 C -1.1784(3) -0.67898(14) -0.7496(3) 0.0354(7) Uani 1 1 d . . . . .
C33 C -0.4367(3) -0.63719(14) -0.5222(3) 0.0340(7) Uani 1 1 d . . . . .
H33 H -0.432771 -0.657416 -0.578264 0.041 Uiso 1 1 calc R U . . .
C36 C -0.4459(3) -0.57833(14) -0.3539(2) 0.0342(7) Uani 1 1 d . . . . .
H36 H -0.448485 -0.558009 -0.297533 0.041 Uiso 1 1 calc R U . . .
C60 C -0.7554(3) -0.61188(15) -0.5774(3) 0.0369(7) Uani 1 1 d . . . . .
C86 C -1.1290(3) -0.58011(13) -0.7888(2) 0.0307(6) Uani 1 1 d . . . . .
H86 H -1.163933 -0.588010 -0.857238 0.037 Uiso 1 1 calc R U . . .
C71 C -0.8934(3) -0.42560(13) -0.7248(2) 0.0277(6) Uani 1 1 d . . . . .
C2 C -0.2572(3) -0.51740(14) -0.5462(3) 0.0331(7) Uani 1 1 d . . . . .
H2 H -0.275588 -0.554145 -0.569244 0.040 Uiso 1 1 calc R U . . .
C18 C -0.2511(3) -0.41514(13) -0.7972(2) 0.0299(6) Uani 1 1 d . . . . .
H18 H -0.224331 -0.390837 -0.742186 0.036 Uiso 1 1 calc R U . . .
C46 C -0.5809(3) -0.68265(15) -1.0033(3) 0.0374(7) Uani 1 1 d . . . . .
H46A H -0.500669 -0.687667 -0.987548 0.056 Uiso 1 1 calc R U . . .
H46B H -0.606124 -0.652799 -1.051981 0.056 Uiso 1 1 calc R U . . .
H46C H -0.619180 -0.717021 -1.031023 0.056 Uiso 1 1 calc R U . . .
C85 C -1.0844(3) -0.52793(13) -0.7625(2) 0.0309(6) Uani 1 1 d . . . . .
H85 H -1.087741 -0.500587 -0.811302 0.037 Uiso 1 1 calc R U . . .
C66 C -0.6784(3) -0.45324(13) -0.9247(2) 0.0293(6) Uani 1 1 d . . . . .
H66 H -0.632382 -0.472519 -0.954652 0.035 Uiso 1 1 calc R U . . .
C74 C -0.9740(3) -0.32166(13) -0.6933(3) 0.0338(7) Uani 1 1 d . . . . .
C78 C -0.8885(3) -0.44392(14) -0.4358(3) 0.0359(7) Uani 1 1 d . . . . .
H78 H -0.875489 -0.406220 -0.447223 0.043 Uiso 1 1 calc R U . . .
C4 C -0.1732(3) -0.45234(16) -0.4179(3) 0.0377(8) Uani 1 1 d . . . . .
C101 C -0.6454(3) -0.36426(15) -1.0120(3) 0.0398(8) Uani 1 1 d . . . . .
C37 C -0.4022(4) -0.66573(17) -0.2462(3) 0.0516(10) Uani 1 1 d . . . . .
C61 C -0.7371(3) -0.55906(16) -0.5317(3) 0.0391(8) Uani 1 1 d . . . . .
H61 H -0.707035 -0.555890 -0.461486 0.047 Uiso 1 1 calc R U . . .
C34 C -0.4157(3) -0.66222(15) -0.4299(3) 0.0404(8) Uani 1 1 d . . . . .
H34 H -0.396849 -0.700361 -0.424039 0.048 Uiso 1 1 calc R U . . .
C49 C -0.2320(3) -0.42816(15) -1.0606(3) 0.0361(7) Uani 1 1 d . . . . .
C47 C -0.7301(3) -0.65299(16) -0.9352(3) 0.0386(8) Uani 1 1 d . . . . .
H47A H -0.745177 -0.619186 -0.975294 0.058 Uiso 1 1 calc R U . . .
H47B H -0.748780 -0.647015 -0.874281 0.058 Uiso 1 1 calc R U . . .
H47C H -0.775055 -0.683349 -0.973211 0.058 Uiso 1 1 calc R U . . .
C42 C -0.5762(4) -0.35481(16) -0.3301(3) 0.0439(9) Uani 1 1 d . . . . .
H42A H -0.504351 -0.368337 -0.286685 0.066 Uiso 1 1 calc R U . . .
H42B H -0.633701 -0.382333 -0.333138 0.066 Uiso 1 1 calc R U . . .
H42C H -0.594497 -0.320037 -0.303575 0.066 Uiso 1 1 calc R U . . .
C81 C -0.9318(3) -0.55479(15) -0.3989(3) 0.0394(8) Uani 1 1 d . . . . .
H81 H -0.948485 -0.591843 -0.386611 0.047 Uiso 1 1 calc R U . . .
C48 C -0.5811(3) -0.71840(14) -0.8402(3) 0.0426(8) Uani 1 1 d . . . . .
H48A H -0.597886 -0.710162 -0.779094 0.064 Uiso 1 1 calc R U . . .
H48B H -0.502341 -0.727794 -0.823807 0.064 Uiso 1 1 calc R U . . .
H48C H -0.626452 -0.749702 -0.874231 0.064 Uiso 1 1 calc R U . . .
C50 C -0.2908(4) -0.46584(18) -1.1470(3) 0.0491(10) Uani 1 1 d . . . . .
H50A H -0.270742 -0.455128 -1.205467 0.074 Uiso 1 1 calc R U . . .
H50B H -0.371218 -0.462490 -1.161837 0.074 Uiso 1 1 calc R U . . .
H50C H -0.268176 -0.504202 -1.129279 0.074 Uiso 1 1 calc R U . . .
C97 C -1.0191(4) -0.26524(15) -0.6740(3) 0.0460(9) Uani 1 1 d . . . . .
C3 C -0.2026(3) -0.50704(15) -0.4486(3) 0.0367(7) Uani 1 1 d . . . . .
H3 H -0.184466 -0.536417 -0.401827 0.044 Uiso 1 1 calc R U . . .
C59 C -0.7316(3) -0.66260(18) -0.5242(3) 0.0504(10) Uani 1 1 d . . . . .
H59 H -0.702726 -0.662670 -0.453713 0.061 Uiso 1 1 calc R U . . .
C43 C -0.6794(3) -0.31816(14) -0.4966(3) 0.0382(7) Uani 1 1 d . . . . .
H43A H -0.741055 -0.343418 -0.501149 0.057 Uiso 1 1 calc R U . . .
H43B H -0.676637 -0.310326 -0.563354 0.057 Uiso 1 1 calc R U . . .
H43C H -0.690348 -0.283591 -0.465017 0.057 Uiso 1 1 calc R U . . .
C7 C -0.1109(3) -0.34505(18) -0.3766(3) 0.0468(9) Uani 1 1 d . . . . .
H7 H -0.087749 -0.307874 -0.361096 0.056 Uiso 1 1 calc R U . . .
C90 C -1.2397(3) -0.68268(16) -0.8610(3) 0.0445(9) Uani 1 1 d . . . . .
H90A H -1.273071 -0.719443 -0.877067 0.067 Uiso 1 1 calc R U . . .
H90B H -1.187323 -0.676456 -0.897577 0.067 Uiso 1 1 calc R U . . .
H90C H -1.298153 -0.654518 -0.879914 0.067 Uiso 1 1 calc R U . . .
C51 C -0.2625(3) -0.36831(16) -1.0935(3) 0.0462(9) Uani 1 1 d . . . . .
H51A H -0.342822 -0.363216 -1.109847 0.069 Uiso 1 1 calc R U . . .
H51B H -0.240673 -0.360313 -1.152226 0.069 Uiso 1 1 calc R U . . .
H51C H -0.223602 -0.343127 -1.039613 0.069 Uiso 1 1 calc R U . . .
C44 C -0.4732(3) -0.30504(16) -0.4270(3) 0.0453(9) Uani 1 1 d . . . . .
H44A H -0.470692 -0.297043 -0.493830 0.068 Uiso 1 1 calc R U . . .
H44B H -0.403093 -0.322085 -0.387391 0.068 Uiso 1 1 calc R U . . .
H44C H -0.484410 -0.270568 -0.395300 0.068 Uiso 1 1 calc R U . . .
C93 C -0.8187(5) -0.54474(19) -0.2139(3) 0.0625(13) Uani 1 1 d . . . . .
C91 C -1.0865(3) -0.72331(15) -0.7229(3) 0.0439(8) Uani 1 1 d . . . . .
H91A H -1.036743 -0.717260 -0.762143 0.066 Uiso 1 1 calc R U . . .
H91B H -1.120144 -0.760078 -0.737473 0.066 Uiso 1 1 calc R U . . .
H91C H -1.044052 -0.720774 -0.652041 0.066 Uiso 1 1 calc R U . . .
C92 C -1.2610(3) -0.69099(16) -0.6941(3) 0.0432(8) Uani 1 1 d . . . . .
H92A H -1.295180 -0.727273 -0.714101 0.065 Uiso 1 1 calc R U . . .
H92B H -1.318802 -0.662468 -0.710174 0.065 Uiso 1 1 calc R U . . .
H92C H -1.221996 -0.690917 -0.622379 0.065 Uiso 1 1 calc R U . . .
C52 C -0.1058(3) -0.43601(18) -1.0329(3) 0.0445(9) Uani 1 1 d . . . . .
H52A H -0.082110 -0.426819 -1.090116 0.067 Uiso 1 1 calc R U . . .
H52B H -0.086720 -0.474557 -1.013618 0.067 Uiso 1 1 calc R U . . .
H52C H -0.068031 -0.411646 -0.977185 0.067 Uiso 1 1 calc R U . . .
C80 C -0.8700(4) -0.52214(17) -0.3217(3) 0.0460(9) Uani 1 1 d . . . . .
C79 C -0.8498(3) -0.46688(16) -0.3408(3) 0.0432(8) Uani 1 1 d . . . . .
H79 H -0.808196 -0.444279 -0.287044 0.052 Uiso 1 1 calc R U . . .
C6 C -0.0823(4) -0.38362(19) -0.2993(3) 0.0499(10) Uani 1 1 d . . . . .
H6 H -0.042612 -0.372410 -0.233420 0.060 Uiso 1 1 calc R U . . .
C58 C -0.7507(4) -0.71050(17) -0.5750(4) 0.0572(12) Uani 1 1 d . . . . .
H58 H -0.735371 -0.744866 -0.540958 0.069 Uiso 1 1 calc R U . . .
C57 C -0.7937(4) -0.70893(16) -0.6793(4) 0.0497(10) Uani 1 1 d . . . . .
H57 H -0.804950 -0.743164 -0.713875 0.060 Uiso 1 1 calc R U . . .
C5 C -0.1123(3) -0.43752(19) -0.3197(3) 0.0460(9) Uani 1 1 d . . . . .
H5 H -0.092388 -0.464599 -0.268653 0.055 Uiso 1 1 calc R U . . .
C102 C -0.7412(4) -0.3457(2) -1.1046(3) 0.0564(11) Uani 1 1 d . . . . .
H10A H -0.783700 -0.378077 -1.137081 0.085 Uiso 1 1 calc R U . . .
H10B H -0.710562 -0.326801 -1.150953 0.085 Uiso 1 1 calc R U . . .
H10C H -0.790060 -0.320296 -1.084346 0.085 Uiso 1 1 calc R U . . .
C103 C -0.5677(4) -0.3988(2) -1.0478(4) 0.0612(13) Uani 1 1 d . . . . .
H10D H -0.535701 -0.376014 -1.088692 0.092 Uiso 1 1 calc R U . . .
H10E H -0.608614 -0.429739 -1.087348 0.092 Uiso 1 1 calc R U . . .
H10F H -0.508120 -0.413094 -0.990537 0.092 Uiso 1 1 calc R U . . .
C98 C -0.9457(4) -0.21880(17) -0.6880(4) 0.0613(13) Uani 1 1 d . . . . .
H98A H -0.868271 -0.226702 -0.649345 0.092 Uiso 1 1 calc R U . . .
H98B H -0.968481 -0.183960 -0.665121 0.092 Uiso 1 1 calc R U . . .
H98C H -0.952713 -0.215678 -0.758440 0.092 Uiso 1 1 calc R U . . .
C94 C -0.8616(5) -0.5118(2) -0.1439(3) 0.0687(14) Uani 1 1 d . . . . .
H94A H -0.942681 -0.514367 -0.164976 0.103 Uiso 1 1 calc R U . . .
H94B H -0.839538 -0.473041 -0.144607 0.103 Uiso 1 1 calc R U . . .
H94C H -0.830275 -0.526658 -0.076474 0.103 Uiso 1 1 calc R U . . .
C95 C -0.6916(5) -0.5389(3) -0.1837(4) 0.0857(19) Uani 1 1 d . . . . .
H95A H -0.672377 -0.500356 -0.191516 0.129 Uiso 1 1 calc R U . . .
H95B H -0.663562 -0.562627 -0.226282 0.129 Uiso 1 1 calc R U . . .
H95C H -0.658073 -0.550146 -0.114289 0.129 Uiso 1 1 calc R U . . .
C38 C -0.3924(6) -0.6273(3) -0.1571(4) 0.0797(17) Uani 1 1 d . . . . .
H38A H -0.383242 -0.649655 -0.097531 0.119 Uiso 1 1 calc R U . . .
H38B H -0.459865 -0.604877 -0.171032 0.119 Uiso 1 1 calc R U . . .
H38C H -0.328013 -0.602989 -0.146261 0.119 Uiso 1 1 calc R U . . .
C104 C -0.5866(6) -0.3129(2) -0.9602(4) 0.0795(19) Uani 1 1 d . . . . .
H10G H -0.637346 -0.291286 -0.935501 0.119 Uiso 1 1 calc R U . . .
H10H H -0.562859 -0.290583 -1.007244 0.119 Uiso 1 1 calc R U . . .
H10I H -0.521568 -0.323681 -0.904425 0.119 Uiso 1 1 calc R U . . .
C96 C -0.8466(8) -0.6055(2) -0.2088(4) 0.106(3) Uani 1 1 d . . . . .
H96A H -0.814689 -0.626920 -0.251435 0.158 Uiso 1 1 calc R U . . .
H96B H -0.927409 -0.610180 -0.231583 0.158 Uiso 1 1 calc R U . . .
H96C H -0.815801 -0.618482 -0.140144 0.158 Uiso 1 1 calc R U . . .
C39 C -0.5090(6) -0.6977(3) -0.2524(5) 0.094(2) Uani 1 1 d . . . . .
H39A H -0.571659 -0.671933 -0.267434 0.142 Uiso 1 1 calc R U . . .
H39B H -0.500000 -0.715971 -0.188797 0.142 Uiso 1 1 calc R U . . .
H39C H -0.523337 -0.725601 -0.305073 0.142 Uiso 1 1 calc R U . . .
C99 C -1.0120(8) -0.2602(2) -0.5638(5) 0.105(3) Uani 1 1 d . . . . .
H99A H -1.025929 -0.221845 -0.549234 0.157 Uiso 1 1 calc R U . . .
H99B H -0.937878 -0.271360 -0.521444 0.157 Uiso 1 1 calc R U . . .
H99C H -1.067779 -0.284346 -0.550933 0.157 Uiso 1 1 calc R U . . .
C40 C -0.3108(7) -0.7051(4) -0.2263(6) 0.138(4) Uani 1 1 d . . . . .
H40A H -0.295961 -0.720703 -0.159637 0.208 Uiso 1 1 calc R U . . .
H40B H -0.244295 -0.686209 -0.230254 0.208 Uiso 1 1 calc R U . . .
H40C H -0.330905 -0.734921 -0.275527 0.208 Uiso 1 1 calc R U . . .
C100 C -1.1354(5) -0.2606(2) -0.7415(9) 0.149(5) Uani 1 1 d . . . . .
H10J H -1.137523 -0.267102 -0.810109 0.223 Uiso 1 1 calc R U . . .
H10K H -1.163780 -0.223481 -0.736021 0.223 Uiso 1 1 calc R U . . .
H10L H -1.181635 -0.288159 -0.722873 0.223 Uiso 1 1 calc R U . . .


_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
N24 C32 1.402(4) . ?
N24 C20 1.418(4) . ?
N24 C25 1.395(4) . ?
N76 C77 1.385(4) . ?
N76 C72 1.433(4) . ?
N76 C84 1.400(4) . ?
N63 C64 1.413(4) . ?
N63 C53 1.428(4) . ?
N63 C71 1.398(4) . ?
N11 C1 1.412(4) . ?
N11 C12 1.402(4) . ?
N11 C19 1.411(4) . ?
N10 C1 1.309(4) . ?
N10 C9 1.372(4) . ?
N54 C53 1.312(4) . ?
N54 C55 1.370(4) . ?
N8 C9 1.353(4) . ?
N8 C7 1.326(5) . ?
C32 C31 1.389(4) . ?
C32 C27 1.403(4) . ?
C31 C30 1.385(4) . ?
C27 C26 1.450(4) . ?
C27 C28 1.402(4) . ?
C1 C2 1.421(5) . ?
C26 C25 1.407(4) . ?
C26 C36 1.397(4) . ?
C64 C69 1.399(4) . ?
C64 C65 1.387(4) . ?
C20 C12 1.405(4) . ?
C20 C21 1.394(4) . ?
C14 C13 1.452(4) . ?
C14 C19 1.401(4) . ?
C14 C15 1.397(4) . ?
C45 C22 1.532(4) . ?
C45 C46 1.535(5) . ?
C45 C47 1.527(5) . ?
C45 C48 1.532(5) . ?
C83 C82 1.444(4) . ?
C83 C88 1.401(4) . ?
C83 C84 1.399(4) . ?
C25 C33 1.392(4) . ?
C69 C70 1.451(4) . ?
C69 C68 1.397(4) . ?
C29 C30 1.403(4) . ?
C29 C41 1.536(4) . ?
C29 C28 1.387(4) . ?
C13 C12 1.412(4) . ?
C13 C23 1.393(4) . ?
C77 C82 1.416(4) . ?
C77 C78 1.382(4) . ?
N56 C55 1.369(5) . ?
N56 C57 1.331(5) . ?
C19 C18 1.392(4) . ?
C53 C62 1.415(5) . ?
C82 C81 1.385(5) . ?
C16 C15 1.392(4) . ?
C16 C17 1.399(5) . ?
C16 C49 1.536(4) . ?
C22 C23 1.386(4) . ?
C22 C21 1.419(4) . ?
C87 C88 1.388(5) . ?
C87 C89 1.539(4) . ?
C87 C86 1.403(5) . ?
C72 C73 1.394(4) . ?
C72 C71 1.399(4) . ?
C67 C68 1.393(5) . ?
C67 C66 1.404(4) . ?
C67 C101 1.539(5) . ?
C75 C70 1.389(4) . ?
C75 C74 1.393(5) . ?
C62 C61 1.354(5) . ?
C9 C4 1.418(5) . ?
C84 C85 1.390(4) . ?
C17 C18 1.393(5) . ?
C70 C71 1.405(4) . ?
C35 C36 1.383(5) . ?
C35 C37 1.545(5) . ?
C35 C34 1.411(5) . ?
C65 C66 1.391(4) . ?
C41 C42 1.527(5) . ?
C41 C43 1.535(5) . ?
C41 C44 1.542(5) . ?
C55 C60 1.404(5) . ?
C73 C74 1.401(5) . ?
C89 C90 1.527(5) . ?
C89 C91 1.542(5) . ?
C89 C92 1.532(5) . ?
C33 C34 1.391(5) . ?
C60 C61 1.418(5) . ?
C60 C59 1.422(5) . ?
C86 C85 1.385(5) . ?
C2 C3 1.361(5) . ?
C74 C97 1.539(5) . ?
C78 C79 1.397(5) . ?
C4 C3 1.406(5) . ?
C4 C5 1.409(5) . ?
C101 C102 1.546(6) . ?
C101 C103 1.502(6) . ?
C101 C104 1.513(6) . ?
C37 C38 1.543(7) . ?
C37 C39 1.542(8) . ?
C37 C40 1.459(7) . ?
C49 C50 1.519(5) . ?
C49 C51 1.532(5) . ?
C49 C52 1.538(5) . ?
C81 C80 1.376(5) . ?
C97 C98 1.515(6) . ?
C97 C99 1.545(7) . ?
C97 C100 1.487(8) . ?
C59 C58 1.346(7) . ?
C7 C6 1.398(6) . ?
C93 C80 1.559(6) . ?
C93 C94 1.507(8) . ?
C93 C95 1.541(9) . ?
C93 C96 1.518(7) . ?
C80 C79 1.404(5) . ?
C6 C5 1.363(6) . ?
C58 C57 1.407(7) . ?

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
C32 N24 C20 125.9(2) . . ?
C25 N24 C32 108.0(2) . . ?
C25 N24 C20 125.7(3) . . ?
C77 N76 C72 125.1(3) . . ?
C77 N76 C84 108.6(2) . . ?
C84 N76 C72 124.8(3) . . ?
C64 N63 C53 123.3(3) . . ?
C71 N63 C64 107.3(2) . . ?
C71 N63 C53 124.3(3) . . ?
C12 N11 C1 124.9(3) . . ?
C12 N11 C19 107.5(2) . . ?
C19 N11 C1 123.2(3) . . ?
C1 N10 C9 117.1(3) . . ?
C53 N54 C55 116.2(3) . . ?
C7 N8 C9 116.8(4) . . ?
N24 C32 C27 109.1(3) . . ?
C31 C32 N24 129.4(3) . . ?
C31 C32 C27 121.5(3) . . ?
C30 C31 C32 117.3(3) . . ?
C32 C27 C26 107.0(3) . . ?
C28 C27 C32 119.5(3) . . ?
C28 C27 C26 133.4(3) . . ?
N11 C1 C2 118.7(3) . . ?
N10 C1 N11 116.6(3) . . ?
N10 C1 C2 124.7(3) . . ?
C25 C26 C27 106.6(3) . . ?
C36 C26 C27 133.5(3) . . ?
C36 C26 C25 119.9(3) . . ?
C69 C64 N63 109.2(3) . . ?
C65 C64 N63 129.4(3) . . ?
C65 C64 C69 121.2(3) . . ?
C12 C20 N24 122.4(3) . . ?
C21 C20 N24 120.0(3) . . ?
C21 C20 C12 117.6(3) . . ?
C19 C14 C13 107.2(3) . . ?
C15 C14 C13 132.4(3) . . ?
C15 C14 C19 120.4(3) . . ?
C22 C45 C46 111.7(3) . . ?
C47 C45 C22 108.1(3) . . ?
C47 C45 C46 109.2(3) . . ?
C47 C45 C48 109.9(3) . . ?
C48 C45 C22 110.2(3) . . ?
C48 C45 C46 107.7(3) . . ?
C88 C83 C82 132.8(3) . . ?
C84 C83 C82 107.4(3) . . ?
C84 C83 C88 119.8(3) . . ?
N24 C25 C26 109.3(3) . . ?
C33 C25 N24 129.7(3) . . ?
C33 C25 C26 121.0(3) . . ?
C64 C69 C70 107.3(3) . . ?
C68 C69 C64 120.2(3) . . ?
C68 C69 C70 132.5(3) . . ?
C30 C29 C41 119.5(3) . . ?
C28 C29 C30 118.1(3) . . ?
C28 C29 C41 122.3(3) . . ?
C12 C13 C14 106.6(3) . . ?
C23 C13 C14 132.9(3) . . ?
C23 C13 C12 120.5(3) . . ?
N76 C77 C82 109.0(3) . . ?
C78 C77 N76 129.9(3) . . ?
C78 C77 C82 121.0(3) . . ?
N11 C12 C20 130.3(3) . . ?
N11 C12 C13 109.4(3) . . ?
C20 C12 C13 119.8(3) . . ?
C31 C30 C29 123.3(3) . . ?
C57 N56 C55 116.4(4) . . ?
C14 C19 N11 109.2(3) . . ?
C18 C19 N11 130.1(3) . . ?
C18 C19 C14 120.6(3) . . ?
N54 C53 N63 116.9(3) . . ?
N54 C53 C62 125.4(3) . . ?
C62 C53 N63 117.7(3) . . ?
C77 C82 C83 106.3(3) . . ?
C81 C82 C83 133.6(3) . . ?
C81 C82 C77 120.0(3) . . ?
C15 C16 C17 118.0(3) . . ?
C15 C16 C49 122.6(3) . . ?
C17 C16 C49 119.4(3) . . ?
C16 C15 C14 120.1(3) . . ?
C23 C22 C45 123.0(3) . . ?
C23 C22 C21 117.5(3) . . ?
C21 C22 C45 119.4(3) . . ?
C88 C87 C89 119.5(3) . . ?
C88 C87 C86 118.1(3) . . ?
C86 C87 C89 122.4(3) . . ?
C73 C72 N76 119.4(3) . . ?
C73 C72 C71 118.4(3) . . ?
C71 C72 N76 122.1(3) . . ?
C68 C67 C66 118.3(3) . . ?
C68 C67 C101 118.8(3) . . ?
C66 C67 C101 122.9(3) . . ?
C70 C75 C74 119.5(3) . . ?
C87 C88 C83 120.3(3) . . ?
C61 C62 C53 118.1(3) . . ?
N10 C9 C4 122.1(3) . . ?
N8 C9 N10 115.0(3) . . ?
N8 C9 C4 123.0(3) . . ?
C83 C84 N76 108.7(3) . . ?
C85 C84 N76 130.2(3) . . ?
C85 C84 C83 121.2(3) . . ?
C18 C17 C16 123.3(3) . . ?
C22 C23 C13 120.9(3) . . ?
C75 C70 C69 132.3(3) . . ?
C75 C70 C71 121.3(3) . . ?
C71 C70 C69 106.4(3) . . ?
C36 C35 C37 122.2(3) . . ?
C36 C35 C34 117.4(3) . . ?
C34 C35 C37 120.3(3) . . ?
C64 C65 C66 117.4(3) . . ?
C29 C41 C44 108.4(3) . . ?
C42 C41 C29 112.2(3) . . ?
C42 C41 C43 107.8(3) . . ?
C42 C41 C44 108.8(3) . . ?
C43 C41 C29 110.4(3) . . ?
C43 C41 C44 109.2(3) . . ?
C20 C21 C22 123.1(3) . . ?
N54 C55 C60 123.0(3) . . ?
N56 C55 N54 114.3(3) . . ?
N56 C55 C60 122.7(3) . . ?
C67 C68 C69 119.9(3) . . ?
C72 C73 C74 122.1(3) . . ?
C29 C28 C27 120.3(3) . . ?
C87 C89 C91 108.9(3) . . ?
C90 C89 C87 112.1(3) . . ?
C90 C89 C91 108.0(3) . . ?
C90 C89 C92 108.5(3) . . ?
C92 C89 C87 109.9(3) . . ?
C92 C89 C91 109.5(3) . . ?
C34 C33 C25 117.2(3) . . ?
C35 C36 C26 120.9(3) . . ?
C55 C60 C61 117.9(3) . . ?
C55 C60 C59 118.2(4) . . ?
C61 C60 C59 123.9(4) . . ?
C85 C86 C87 123.1(3) . . ?
N63 C71 C72 130.5(3) . . ?
N63 C71 C70 109.8(3) . . ?
C72 C71 C70 119.5(3) . . ?
C3 C2 C1 118.4(3) . . ?
C19 C18 C17 117.5(3) . . ?
C86 C85 C84 117.6(3) . . ?
C65 C66 C67 123.0(3) . . ?
C75 C74 C73 119.0(3) . . ?
C75 C74 C97 121.2(3) . . ?
C73 C74 C97 119.8(3) . . ?
C77 C78 C79 117.3(3) . . ?
C3 C4 C9 118.4(3) . . ?
C3 C4 C5 123.6(4) . . ?
C5 C4 C9 117.8(3) . . ?
C67 C101 C102 108.5(3) . . ?
C103 C101 C67 112.7(3) . . ?
C103 C101 C102 107.4(4) . . ?
C103 C101 C104 110.1(4) . . ?
C104 C101 C67 110.1(3) . . ?
C104 C101 C102 107.9(4) . . ?
C38 C37 C35 113.2(4) . . ?
C39 C37 C35 108.7(4) . . ?
C39 C37 C38 100.7(5) . . ?
C40 C37 C35 112.3(4) . . ?
C40 C37 C38 112.6(5) . . ?
C40 C37 C39 108.4(6) . . ?
C62 C61 C60 119.2(3) . . ?
C33 C34 C35 123.6(3) . . ?
C16 C49 C52 107.9(3) . . ?
C50 C49 C16 112.1(3) . . ?
C50 C49 C51 108.0(3) . . ?
C50 C49 C52 109.6(3) . . ?
C51 C49 C16 109.6(3) . . ?
C51 C49 C52 109.6(3) . . ?
C80 C81 C82 120.2(3) . . ?
C74 C97 C99 110.3(4) . . ?
C98 C97 C74 110.7(3) . . ?
C98 C97 C99 103.7(4) . . ?
C100 C97 C74 107.6(4) . . ?
C100 C97 C98 112.8(5) . . ?
C100 C97 C99 111.7(6) . . ?
C2 C3 C4 119.2(3) . . ?
C58 C59 C60 119.1(4) . . ?
N8 C7 C6 124.5(4) . . ?
C94 C93 C80 109.8(4) . . ?
C94 C93 C95 109.8(4) . . ?
C94 C93 C96 109.9(5) . . ?
C95 C93 C80 108.1(4) . . ?
C96 C93 C80 110.8(3) . . ?
C96 C93 C95 108.4(5) . . ?
C81 C80 C93 122.3(3) . . ?
C81 C80 C79 119.0(3) . . ?
C79 C80 C93 118.6(3) . . ?
C78 C79 C80 122.4(3) . . ?
C5 C6 C7 119.1(3) . . ?
C59 C58 C57 119.0(4) . . ?
N56 C57 C58 124.6(4) . . ?
C6 C5 C4 118.8(4) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.040 -0.171 0.054 194.9 33.4 '1 Methanol'
2 -0.040 0.329 -0.054 194.9 33.4 '1 Methanol'
3 0.178 0.672 0.651 12.1 0.0 ?
4 0.390 0.185 0.686 42.4 6.5 '0.5 Methanol'
5 0.610 0.685 0.314 42.4 6.5 '0.5 Methanol'
6 0.822 0.172 0.349 12.1 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_exptl_crystal_mounting_method Microloop
_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 1.149
_oxdiff_exptl_absorpt_empirical_full_min 0.859
####################################################################### 
# 
# 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_eo9_300k_auto
_database_code_depnum_ccdc_archive 'CCDC 2113744'
loop_
_audit_author_name
_audit_author_address
'Gediminas Kreiza'
;Vilnius University
Lithuania
;
_audit_update_record             
;
2021-10-04 deposited with the CCDC.	2021-12-29 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT230_eo9_300k_auto       
;
PROBLEM: Hirshfeld Test Diff for    C10      --C118     .        8.1 s.u.
RESPONSE: Strong disorder of t-butyl groups, yet further treatment of it would be overwork of the structure
;
# Added during the CSD deposition process: Monday 04 October 2021 12:39 PM
# end Validation Reply Form

_audit_creation_date             2021-10-04
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H75 N5'
_chemical_formula_sum            'C68 H75 N5'
_chemical_formula_weight         962.33
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C68 H75 N5'
_chemical_oxdiff_usercomment     'DMSO/acetone; Block'
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'

_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                   12.69725(17)
_cell_length_b                   17.0233(3)
_cell_length_c                   28.0493(4)
_cell_angle_alpha                76.7216(12)
_cell_angle_beta                 81.3818(12)
_cell_angle_gamma                78.1997(12)
_cell_volume                     5742.26(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    37587
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      77.2650
_cell_measurement_theta_min      2.8620
_shelx_estimated_absorpt_T_max   0.979
_shelx_estimated_absorpt_T_min   0.895
_exptl_absorpt_coefficient_mu    0.490
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.810
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.110a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
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    1.113
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2072.000
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 1 0.0180
0 -1 -1 0.0247
2 9 -7 0.0460
8 0 0 0.1227
-8 0 0 0.0990
0 0 -18 0.0378
0 0 18 0.0204
0 4 -15 0.0336
-1 -4 15 0.0240
0 -10 5 0.0201
0 10 -5 0.0261
-8 -4 -8 0.0995
-6 -6 6 0.0805
8 5 4 0.1177
0 -11 -5 0.0232
0 -11 0 0.0208
1 -8 -14 0.0428
0 -7 -15 0.0288

_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method IPA/DMSO
_exptl_crystal_size_max          0.231
_exptl_crystal_size_mid          0.057
_exptl_crystal_size_min          0.043
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0000 1.0000 1.0001 0.0988 -0.0117 0.0059
-0.0000 -1.0000 -1.0001 -0.0988 0.0117 -0.0059
1.7251 8.7114 -7.4126 0.5236 -0.0664 -0.8494
8.0210 0.0434 -0.1049 -0.3212 -0.9074 -0.2710
-8.0220 -0.0258 0.0397 0.3216 0.9085 0.2668
0.1380 -0.0563 -17.6002 -0.3027 0.2366 -0.9233
-0.1594 0.0087 17.5784 0.2993 -0.2340 0.9250
0.4657 3.6391 -15.2769 0.0265 0.1758 -0.9841
-0.5572 -3.6588 15.2386 -0.0251 -0.1649 0.9860
-0.3326 -9.7327 4.5434 -0.7113 -0.0530 0.7009
0.3941 9.6237 -4.9464 0.6932 0.0515 -0.7189
-7.7419 -4.3472 -8.1603 -0.1813 0.9830 0.0291
-6.2005 -5.6159 6.3040 -0.1073 0.5976 0.7946
7.9106 5.2044 3.7510 0.1717 -0.9366 -0.3053
0.1982 -10.7090 -5.3108 -0.9767 0.0256 0.2130
-0.4334 -10.6742 -0.0214 -0.8605 0.0214 0.5090
1.3403 -7.6308 -13.8026 -0.9108 0.0260 -0.4121
-0.0895 -7.4860 -15.3363 -0.8668 0.2104 -0.4521

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            87555
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.520
_diffrn_reflns_theta_min         2.710
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9991
_diffrn_measured_fraction_theta_max 0.9674
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -120.00 -73.00   0.50    4.00    --  -49.14-125.00  60.00   94
  2  ω     74.00 120.00   0.50    4.00    --   49.14 125.00-150.00   92
  3  ω    -22.00  71.00   0.50    4.00    --   49.14 -77.00 -90.00  186
  4  ω    -24.00  16.00   0.50    4.00    --   49.14 -19.00 -30.00   80
  5  ω    -22.00  63.00   0.50    4.00    --   49.14 -57.00   0.00  170
  6  ω    -23.00  39.00   0.50    4.00    --   49.14 -37.00-120.00  124
  7  ω    -23.00  39.00   0.50    4.00    --   49.14 -37.00 120.00  124
  8  ω    -23.00  39.00   0.50    4.00    --   49.14 -37.00  30.00  124
  9  ω    -67.00 -33.00   0.50   16.00    -- -105.42  57.00-120.00   68
 10  ω   -176.00 -91.00   0.50   16.00    -- -105.42 -57.00-180.00  170
 11  ω   -112.00 -33.00   0.50   16.00    -- -105.42 125.00 150.00  158
 12  ω   -112.00 -33.00   0.50   16.00    -- -105.42 125.00-150.00  158
 13  ω   -176.00 -73.00   0.50   16.00    -- -105.42-125.00-120.00  206
 14  ω   -177.00 -94.00   0.50   16.00    -- -105.42 -37.00 -90.00  166
 15  ω   -176.00 -91.00   0.50   16.00    -- -105.42 -58.00 106.38  170
 16  ω    -67.00 -33.00   0.50   16.00    -- -105.42  57.00 -30.00   68
 17  ω    -67.00 -33.00   0.50   16.00    -- -105.42  57.00 150.00   68
 18  ω    -67.00 -33.00   0.50   16.00    -- -105.42  57.00-180.00   68
 19  ω   -176.00 -92.00   0.50   16.00    -- -105.42 -54.00  83.72  168
 20  ω     33.00 112.00   0.50   16.00    --  105.42-125.00  30.00  158
 21  ω     92.00 177.00   0.50   16.00    --  105.42  57.00 -60.00  170
 22  ω     33.00  67.00   0.50   16.00    --  105.42 -57.00 -30.00   68
 23  ω     38.00  67.00   0.50   16.00    --  105.42 -57.00-180.00   58
 24  ω     37.00 106.00   0.50   16.00    --  105.42 -99.00  90.00  138
 25  ω     48.00  94.00   0.50   16.00    --  105.42 -99.00-180.00   92
 26  ω     81.00 110.00   0.50   16.00    --  105.42-125.00 -30.00   58
 27  ω     95.00 177.00   0.50   16.00    --  105.42  19.00 -90.00  164
 28  ω     49.00  75.00   0.50   16.00    --  105.42-125.00 -30.00   52
 29  ω     65.00  91.00   0.50   16.00    --  105.42 -99.00 120.00   52
 30  ω     33.00  80.00   0.50   16.00    --  105.42 -99.00  60.00   94
 31  ω     72.00 104.00   0.50   16.00    --  105.42 -99.00   0.00   64
 32  ω     93.00 147.00   0.50   16.00    --  105.42 125.00 150.00  108
 33  ω     36.00  62.00   0.50   16.00    --  105.42 -99.00   0.00   52
 34  ω     42.00 106.00   0.50   16.00    --  105.42 -99.00 150.00  128
 35  ω     71.00 106.00   0.50   16.00    --  105.42 -99.00  30.00   70
 36  ω     34.00 106.00   0.50   16.00    --  105.42-100.00 -65.72  144
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0402711000
_diffrn_orient_matrix_UB_12      0.0822180000
_diffrn_orient_matrix_UB_13      0.0166209000
_diffrn_orient_matrix_UB_21      -0.1133296000
_diffrn_orient_matrix_UB_22      0.0026218000
_diffrn_orient_matrix_UB_23      -0.0143386000
_diffrn_orient_matrix_UB_31      -0.0328554000
_diffrn_orient_matrix_UB_32      -0.0464544000
_diffrn_orient_matrix_UB_33      0.0523479000
_diffrn_oxdiff_digest_frames     
;
0182da1bf1df4154ff975afb83909158fb041320ab9
;
_diffrn_oxdiff_digest_hkl        
;
011954c4f7879ba95e1ca12ee89b2cf9c677ba
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                20282
_reflns_number_total             23628
_reflns_odcompleteness_completeness 99.91
_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 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.693
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1382
_refine_ls_number_reflns         23628
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0512
_refine_ls_restrained_S_all      1.037
_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)+(0.0610P)²+2.7155P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1309
_refine_ls_wR_factor_ref         0.1368
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(C32A)=Sof(H32D)=Sof(H32E)=Sof(H32F)=Sof(C49A)=Sof(H49D)=Sof(H49E)=
 Sof(H49F)=Sof(C75A)=Sof(H75D)=Sof(H75E)=Sof(H75F)=1-FVAR(1)
 Sof(C75)=Sof(H75A)=Sof(H75B)=Sof(H75C)=Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=
 Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=FVAR(1)
3.a Aromatic/amide H refined with riding coordinates:
 C131(H131), C126(H126), C79(H79), C37(H37), C110(H110), C51(H51), C6(H6),
 C54(H54), C5(H5), C13(H13), C108(H108), C58(H58), C52(H52), C16(H16),
 C133(H133), C134(H134), C80(H80), C14(H14), C82(H82), C42(H42), C35(H35),
 C61(H61), C83(H83), C23(H23), C114(H114), C3(H3), C44(H44), C117(H117),
 C41(H41), C96(H96), C93(H93), C94(H94), C2(H2), C128(H128), C89(H89), C59(H59),
  C129(H129), C87(H87), C21(H21), C115(H115), C20(H20), C86(H86)
3.b Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C67(H67A,H67B,H67C), C30(H30A,H30B,H30C), C140(H14A,H14B,
 H14C), C31(H31A,H31B,H31C), C102(H10A,H10B,H10C), C25(H25A,H25B,H25C),
 C26(H26A,H26B,H26C), C103(H10D,H10E,H10F), C141(H14D,H14E,H14F), C68(H68A,H68B,
 H68C), C98(H98A,H98B,H98C), C69(H69A,H69B,H69C), C99(H99A,H99B,H99C), C71(H71A,
 H71B,H71C), C142(H14G,H14H,H14I), C100(H10G,H10H,H10I), C63(H63A,H63B,H63C),
 C72(H72A,H72B,H72C), C27(H27A,H27B,H27C), C104(H10J,H10K,H10L), C64(H64A,H64B,
 H64C), C73(H73A,H73B,H73C), C65(H65A,H65B,H65C), C10(H10M,H10N,H10O), C8(H8A,
 H8B,H8C), C11(H11A,H11B,H11C), C75(H75A,H75B,H75C), C49(H49A,H49B,H49C),
 C32(H32A,H32B,H32C), C32A(H32D,H32E,H32F), C49A(H49D,H49E,H49F), C75A(H75D,
 H75E,H75F), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C46(H46A,H46B,H46C),
 C84(H84A,H84B,H84C), C113(H11D,H11E,H11F), C119(H11G,H11H,H11I)
;
_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
N32 N 0.89002(10) 0.57672(7) 0.20133(4) 0.0240(2) Uani 1 1 d . . . . .
N8 N 0.87314(10) 0.67171(7) 0.25080(4) 0.0240(2) Uani 1 1 d . . . . .
N77 N 0.35213(10) 0.73326(8) 0.27465(4) 0.0241(2) Uani 1 1 d . . . . .
N113 N 0.30591(10) 0.83778(8) 0.31919(4) 0.0255(3) Uani 1 1 d . . . . .
N122 N 0.43548(10) 0.93929(8) 0.23583(4) 0.0265(3) Uani 1 1 d . . . . .
N49 N 1.01710(10) 0.44541(8) 0.27296(4) 0.0252(3) Uani 1 1 d . . . . .
N10 N 0.84924(10) 0.77403(8) 0.29462(5) 0.0258(3) Uani 1 1 d . . . . .
N75 N 0.39268(10) 0.63324(8) 0.22814(5) 0.0257(3) Uani 1 1 d . . . . .
N11 N 0.81796(10) 0.88248(8) 0.33516(5) 0.0273(3) Uani 1 1 d . . . . .
N84 N 0.42642(11) 0.53797(8) 0.17786(5) 0.0288(3) Uani 1 1 d . . . . .
C125 C 0.45950(12) 0.93470(9) 0.15398(5) 0.0260(3) Uani 1 1 d . . . . .
C7 C 0.93935(12) 0.62221(9) 0.22558(5) 0.0234(3) Uani 1 1 d . . . . .
C130 C 0.38316(12) 0.93843(9) 0.19546(5) 0.0266(3) Uani 1 1 d . . . . .
C112 C 0.31643(12) 0.91942(9) 0.31400(5) 0.0251(3) Uani 1 1 d . . . . .
C33 C 0.93271(11) 0.49667(9) 0.19608(5) 0.0238(3) Uani 1 1 d . . . . .
C9 C 0.91973(12) 0.71951(9) 0.27144(5) 0.0245(3) Uani 1 1 d . . . . .
C111 C 0.37879(12) 0.96739(10) 0.27846(5) 0.0266(3) Uani 1 1 d . . . . .
C107 C 0.24670(12) 0.95391(10) 0.35088(5) 0.0272(3) Uani 1 1 d . . . . .
C106 C 0.19073(12) 0.88969(10) 0.37999(5) 0.0275(3) Uani 1 1 d . . . . .
C56 C 0.98842(13) 0.46496(9) 0.35213(5) 0.0271(3) Uani 1 1 d . . . . .
C50 C 1.11822(12) 0.44088(9) 0.28836(5) 0.0252(3) Uani 1 1 d . . . . .
C124 C 0.56343(12) 0.93385(9) 0.16943(5) 0.0252(3) Uani 1 1 d . . . . .
C12 C 0.72394(12) 0.86821(9) 0.36637(5) 0.0254(3) Uani 1 1 d . . . . .
C40 C 0.82717(12) 0.61405(9) 0.16229(5) 0.0247(3) Uani 1 1 d . . . . .
C17 C 0.67643(12) 0.93970(9) 0.38389(5) 0.0256(3) Uani 1 1 d . . . . .
C74 C 0.46524(12) 0.58105(9) 0.20686(5) 0.0269(3) Uani 1 1 d . . . . .
C34 C 0.99534(12) 0.43425(9) 0.22689(5) 0.0249(3) Uani 1 1 d . . . . .
C81 C 0.54038(12) 0.66775(9) 0.26118(5) 0.0261(3) Uani 1 1 d . . . . .
C78 C 0.38625(12) 0.77879(9) 0.29898(5) 0.0247(3) Uani 1 1 d . . . . .
C76 C 0.42939(12) 0.67772(9) 0.25474(5) 0.0240(3) Uani 1 1 d . . . . .
C123 C 0.54487(12) 0.93940(9) 0.21929(5) 0.0257(3) Uani 1 1 d . . . . .
C55 C 1.10343(13) 0.45265(9) 0.33720(5) 0.0269(3) Uani 1 1 d . . . . .
C18 C 0.74316(13) 1.00114(9) 0.36125(5) 0.0276(3) Uani 1 1 d . . . . .
C131 C 0.66765(12) 0.93206(9) 0.14434(5) 0.0264(3) Uani 1 1 d . . . . .
H131 H 0.679942 0.927794 0.110709 0.032 Uiso 1 1 calc R U . . .
C85 C 0.46614(13) 0.45654(10) 0.17287(6) 0.0289(3) Uani 1 1 d . . . . .
C57 C 0.93797(12) 0.46123(9) 0.31174(5) 0.0256(3) Uani 1 1 d . . . . .
C126 C 0.42588(12) 0.93867(10) 0.10810(5) 0.0275(3) Uani 1 1 d . . . . .
H126 H 0.477780 0.936098 0.080081 0.033 Uiso 1 1 calc R U . . .
C105 C 0.23221(12) 0.81882(10) 0.36101(5) 0.0265(3) Uani 1 1 d . . . . .
C38 C 0.89671(12) 0.48151(9) 0.15439(5) 0.0256(3) Uani 1 1 d . . . . .
C39 C 0.82737(12) 0.55698(9) 0.13341(5) 0.0259(3) Uani 1 1 d . . . . .
C1 C 0.89132(12) 0.82421(9) 0.31267(5) 0.0269(3) Uani 1 1 d . . . . .
C90 C 0.40567(13) 0.43661(10) 0.14068(5) 0.0289(3) Uani 1 1 d . . . . .
C79 C 0.49480(13) 0.77415(10) 0.30679(6) 0.0302(3) Uani 1 1 d . . . . .
H79 H 0.513407 0.809291 0.324826 0.036 Uiso 1 1 calc R U . . .
C37 C 0.93132(13) 0.40601(10) 0.14122(6) 0.0284(3) Uani 1 1 d . . . . .
H37 H 0.907175 0.395900 0.113089 0.034 Uiso 1 1 calc R U . . .
C19 C 0.82886(13) 0.96392(9) 0.33171(6) 0.0276(3) Uani 1 1 d . . . . .
C4 C 1.03355(12) 0.71472(10) 0.26710(6) 0.0271(3) Uani 1 1 d . . . . .
C53 C 1.29619(13) 0.44137(9) 0.33611(6) 0.0285(3) Uani 1 1 d . . . . .
C110 C 0.37906(12) 1.04619(10) 0.28395(6) 0.0284(3) Uani 1 1 d . . . . .
H110 H 0.423690 1.078600 0.260714 0.034 Uiso 1 1 calc R U . . .
C132 C 0.75279(12) 0.93654(9) 0.16870(6) 0.0280(3) Uani 1 1 d . . . . .
C51 C 1.22055(12) 0.43112(9) 0.26263(5) 0.0275(3) Uani 1 1 d . . . . .
H51 H 1.230733 0.424380 0.229464 0.033 Uiso 1 1 calc R U . . .
C28 C 0.44710(13) 0.86230(10) 0.47668(6) 0.0286(3) Uani 1 1 d . . . . .
C6 C 1.05335(12) 0.61278(9) 0.21921(5) 0.0264(3) Uani 1 1 d . . . . .
H6 H 1.095939 0.575562 0.200330 0.032 Uiso 1 1 calc R U . . .
C109 C 0.31610(13) 1.08038(10) 0.32246(6) 0.0294(3) Uani 1 1 d . . . . .
C91 C 0.32661(13) 0.50915(9) 0.12465(5) 0.0281(3) Uani 1 1 d . . . . .
C54 C 1.19243(13) 0.45248(9) 0.36083(6) 0.0287(3) Uani 1 1 d . . . . .
H54 H 1.182313 0.459946 0.393857 0.034 Uiso 1 1 calc R U . . .
C5 C 1.10042(12) 0.65849(10) 0.24088(6) 0.0281(3) Uani 1 1 d . . . . .
H5 H 1.176968 0.652606 0.238377 0.034 Uiso 1 1 calc R U . . .
C13 C 0.68116(13) 0.79683(9) 0.38206(6) 0.0282(3) Uani 1 1 d . . . . .
H13 H 0.713214 0.748675 0.369972 0.034 Uiso 1 1 calc R U . . .
C108 C 0.24648(12) 1.03397(10) 0.35467(6) 0.0291(3) Uani 1 1 d . . . . .
H108 H 0.198692 1.057091 0.379311 0.035 Uiso 1 1 calc R U . . .
C58 C 0.82575(13) 0.47196(9) 0.31438(6) 0.0287(3) Uani 1 1 d . . . . .
H58 H 0.790906 0.470259 0.287031 0.034 Uiso 1 1 calc R U . . .
C52 C 1.30777(13) 0.43156(9) 0.28718(6) 0.0288(3) Uani 1 1 d . . . . .
H52 H 1.378386 0.424922 0.270034 0.035 Uiso 1 1 calc R U . . .
C15 C 0.54004(12) 0.86798(9) 0.43483(5) 0.0262(3) Uani 1 1 d . . . . .
C16 C 0.58425(12) 0.93903(9) 0.41812(5) 0.0268(3) Uani 1 1 d . . . . .
H16 H 0.551684 0.987279 0.430008 0.032 Uiso 1 1 calc R U . . .
C133 C 0.73101(12) 0.94233(10) 0.21875(6) 0.0289(3) Uani 1 1 d . . . . .
H133 H 0.789177 0.945676 0.235484 0.035 Uiso 1 1 calc R U . . .
C127 C 0.31653(13) 0.94638(10) 0.10346(6) 0.0298(3) Uani 1 1 d . . . . .
C134 C 0.62896(13) 0.94336(10) 0.24470(6) 0.0286(3) Uani 1 1 d . . . . .
H134 H 0.617002 0.946646 0.278496 0.034 Uiso 1 1 calc R U . . .
C80 C 0.57204(12) 0.71813(10) 0.28785(6) 0.0290(3) Uani 1 1 d . . . . .
H80 H 0.645903 0.713072 0.292506 0.035 Uiso 1 1 calc R U . . .
C14 C 0.59008(13) 0.79821(9) 0.41597(6) 0.0288(3) Uani 1 1 d . . . . .
H14 H 0.559908 0.749650 0.427043 0.035 Uiso 1 1 calc R U . . .
C82 C 0.61403(12) 0.60959(10) 0.23855(6) 0.0288(3) Uani 1 1 d . . . . .
H82 H 0.688739 0.600048 0.242802 0.035 Uiso 1 1 calc R U . . .
C36 C 1.00177(13) 0.34454(9) 0.16921(6) 0.0288(3) Uani 1 1 d . . . . .
C42 C 0.70963(13) 0.71383(10) 0.11175(6) 0.0305(3) Uani 1 1 d . . . . .
H42 H 0.669183 0.767739 0.103944 0.037 Uiso 1 1 calc R U . . .
C35 C 1.03068(12) 0.35970(9) 0.21225(6) 0.0273(3) Uani 1 1 d . . . . .
H35 H 1.076071 0.317416 0.232086 0.033 Uiso 1 1 calc R U . . .
C92 C 0.34055(12) 0.56981(9) 0.14849(5) 0.0270(3) Uani 1 1 d . . . . .
C95 C 0.19016(13) 0.60543(10) 0.07943(5) 0.0287(3) Uani 1 1 d . . . . .
C88 C 0.51004(14) 0.29882(10) 0.15142(6) 0.0308(3) Uani 1 1 d . . . . .
C61 C 0.92673(13) 0.47741(10) 0.39629(6) 0.0305(3) Uani 1 1 d . . . . .
H61 H 0.961528 0.479307 0.423619 0.037 Uiso 1 1 calc R U . . .
C83 C 0.57780(13) 0.56726(10) 0.21065(6) 0.0302(3) Uani 1 1 d . . . . .
H83 H 0.626663 0.529412 0.194127 0.036 Uiso 1 1 calc R U . . .
C23 C 0.73575(13) 1.08322(10) 0.36342(6) 0.0303(3) Uani 1 1 d . . . . .
H23 H 0.678357 1.108222 0.383906 0.036 Uiso 1 1 calc R U . . .
C114 C 0.20075(13) 0.74442(10) 0.38352(6) 0.0307(3) Uani 1 1 d . . . . .
H114 H 0.231265 0.695713 0.371747 0.037 Uiso 1 1 calc R U . . .
C97 C 0.11417(14) 0.63041(10) 0.03866(6) 0.0326(3) Uani 1 1 d . . . . .
C3 C 1.07393(13) 0.76896(10) 0.28802(6) 0.0311(3) Uani 1 1 d . . . . .
H3 H 1.149689 0.767267 0.286031 0.037 Uiso 1 1 calc R U . . .
C44 C 0.76639(13) 0.57946(10) 0.09322(5) 0.0295(3) Uani 1 1 d . . . . .
H44 H 0.766196 0.541052 0.073457 0.035 Uiso 1 1 calc R U . . .
C117 C 0.11158(13) 0.88752(11) 0.42046(6) 0.0319(3) Uani 1 1 d . . . . .
H117 H 0.082417 0.935951 0.432728 0.038 Uiso 1 1 calc R U . . .
C41 C 0.76925(12) 0.69393(9) 0.15161(6) 0.0277(3) Uani 1 1 d . . . . .
H41 H 0.770721 0.732836 0.170851 0.033 Uiso 1 1 calc R U . . .
C96 C 0.25090(13) 0.52709(10) 0.09062(6) 0.0297(3) Uani 1 1 d . . . . .
H96 H 0.240864 0.485561 0.075038 0.036 Uiso 1 1 calc R U . . .
C43 C 0.70599(13) 0.65820(10) 0.08223(6) 0.0312(3) Uani 1 1 d . . . . .
C93 C 0.28057(13) 0.64860(10) 0.13821(6) 0.0294(3) Uani 1 1 d . . . . .
H93 H 0.289874 0.689988 0.154078 0.035 Uiso 1 1 calc R U . . .
C22 C 0.81159(14) 1.12868(10) 0.33587(6) 0.0318(3) Uani 1 1 d . . . . .
C66 C 1.39389(13) 0.44120(10) 0.36281(6) 0.0325(3) Uani 1 1 d . . . . .
C94 C 0.20671(13) 0.66461(10) 0.10399(6) 0.0302(3) Uani 1 1 d . . . . .
H94 H 0.165145 0.718208 0.096736 0.036 Uiso 1 1 calc R U . . .
C60 C 0.81487(14) 0.48698(10) 0.40029(6) 0.0316(3) Uani 1 1 d . . . . .
C2 C 1.00343(13) 0.82358(10) 0.31102(6) 0.0319(3) Uani 1 1 d . . . . .
H2 H 1.028691 0.860386 0.325610 0.038 Uiso 1 1 calc R U . . .
C128 C 0.24258(13) 0.94710(11) 0.14648(6) 0.0332(3) Uani 1 1 d . . . . .
H128 H 0.168052 0.950273 0.143817 0.040 Uiso 1 1 calc R U . . .
C89 C 0.42806(14) 0.35841(10) 0.13016(6) 0.0307(3) Uani 1 1 d . . . . .
H89 H 0.386994 0.345522 0.108245 0.037 Uiso 1 1 calc R U . . .
C59 C 0.76676(13) 0.48524(10) 0.35848(6) 0.0317(3) Uani 1 1 d . . . . .
H59 H 0.690036 0.493584 0.360624 0.038 Uiso 1 1 calc R U . . .
C70 C 1.04510(15) 0.26305(10) 0.15237(6) 0.0360(4) Uani 1 1 d . . . . .
C139 C 0.27343(13) 0.95691(11) 0.05374(6) 0.0327(3) Uani 1 1 d . . . . .
C129 C 0.27378(13) 0.94340(11) 0.19238(6) 0.0315(3) Uani 1 1 d . . . . .
H129 H 0.222257 0.944234 0.220639 0.038 Uiso 1 1 calc R U . . .
C101 C 0.53877(14) 0.21390(10) 0.13805(6) 0.0337(3) Uani 1 1 d . . . . .
C24 C 0.80665(15) 1.21944(10) 0.33590(6) 0.0350(4) Uani 1 1 d . . . . .
C87 C 0.56732(14) 0.32025(10) 0.18417(6) 0.0328(3) Uani 1 1 d . . . . .
H87 H 0.622676 0.279961 0.199271 0.039 Uiso 1 1 calc R U . . .
C116 C 0.07556(14) 0.81479(11) 0.44273(6) 0.0351(4) Uani 1 1 d . . . . .
C21 C 0.89387(14) 1.08986(11) 0.30517(6) 0.0352(4) Uani 1 1 d . . . . .
H21 H 0.944714 1.120993 0.285412 0.042 Uiso 1 1 calc R U . . .
C115 C 0.12280(14) 0.74412(11) 0.42397(6) 0.0342(4) Uani 1 1 d . . . . .
H115 H 0.100213 0.693731 0.439786 0.041 Uiso 1 1 calc R U . . .
C20 C 0.90421(14) 1.00870(10) 0.30242(6) 0.0335(3) Uani 1 1 d . . . . .
H20 H 0.960657 0.984172 0.281311 0.040 Uiso 1 1 calc R U . . .
C86 C 0.54700(14) 0.39744(10) 0.19556(6) 0.0328(3) Uani 1 1 d . . . . .
H86 H 0.586935 0.409733 0.218139 0.039 Uiso 1 1 calc R U . . .
C143 C 0.32594(15) 1.16554(10) 0.32850(6) 0.0348(4) Uani 1 1 d . . . . .
C29 C 0.49911(15) 0.84237(11) 0.52506(6) 0.0372(4) Uani 1 1 d . . . . .
H29A H 0.552095 0.791380 0.526625 0.056 Uiso 1 1 calc R U . . .
H29B H 0.442945 0.835802 0.553003 0.056 Uiso 1 1 calc R U . . .
H29C H 0.535496 0.887209 0.526418 0.056 Uiso 1 1 calc R U . . .
C62 C 0.74329(15) 0.49769(11) 0.44854(6) 0.0374(4) Uani 1 1 d . . . . .
C67 C 1.39459(15) 0.37531(11) 0.41064(7) 0.0393(4) Uani 1 1 d . . . . .
H67A H 1.402566 0.321162 0.402630 0.059 Uiso 1 1 calc R U . . .
H67B H 1.326425 0.386258 0.431563 0.059 Uiso 1 1 calc R U . . .
H67C H 1.455228 0.376522 0.428191 0.059 Uiso 1 1 calc R U . . .
C30 C 0.36631(14) 0.94273(11) 0.47393(6) 0.0372(4) Uani 1 1 d . . . . .
H30A H 0.402779 0.985972 0.477868 0.056 Uiso 1 1 calc R U . . .
H30B H 0.306769 0.935770 0.500267 0.056 Uiso 1 1 calc R U . . .
H30C H 0.337564 0.958062 0.441895 0.056 Uiso 1 1 calc R U . . .
C140 C 0.36321(14) 0.96150(13) 0.01072(6) 0.0395(4) Uani 1 1 d . . . . .
H14A H 0.398441 1.008180 0.009441 0.059 Uiso 1 1 calc R U . . .
H14B H 0.331948 0.968531 -0.020204 0.059 Uiso 1 1 calc R U . . .
H14C H 0.416724 0.910724 0.015385 0.059 Uiso 1 1 calc R U . . .
C118 C -0.01528(15) 0.81039(12) 0.48587(6) 0.0408(4) Uani 1 1 d . . . . .
C31 C 0.38471(15) 0.79415(12) 0.47636(7) 0.0399(4) Uani 1 1 d . . . . .
H31A H 0.360163 0.802125 0.443806 0.060 Uiso 1 1 calc R U . . .
H31B H 0.321930 0.796110 0.501352 0.060 Uiso 1 1 calc R U . . .
H31C H 0.432211 0.740722 0.483718 0.060 Uiso 1 1 calc R U . . .
C102 C 0.61225(16) 0.15246(11) 0.17310(7) 0.0405(4) Uani 1 1 d . . . . .
H10A H 0.681357 0.171070 0.170607 0.061 Uiso 1 1 calc R U . . .
H10B H 0.625218 0.098620 0.164206 0.061 Uiso 1 1 calc R U . . .
H10C H 0.577292 0.148281 0.206979 0.061 Uiso 1 1 calc R U . . .
C25 C 0.91948(16) 1.23471(12) 0.34074(7) 0.0433(4) Uani 1 1 d . . . . .
H25A H 0.947134 1.197897 0.370261 0.065 Uiso 1 1 calc R U . . .
H25B H 0.914446 1.291764 0.343466 0.065 Uiso 1 1 calc R U . . .
H25C H 0.968752 1.224208 0.311583 0.065 Uiso 1 1 calc R U . . .
C26 C 0.72979(17) 1.24638(11) 0.37894(7) 0.0427(4) Uani 1 1 d . . . . .
H26A H 0.655792 1.241890 0.375316 0.064 Uiso 1 1 calc R U . . .
H26B H 0.732685 1.303409 0.379083 0.064 Uiso 1 1 calc R U . . .
H26C H 0.751618 1.211099 0.409996 0.064 Uiso 1 1 calc R U . . .
C103 C 0.43619(16) 0.17863(11) 0.13913(7) 0.0425(4) Uani 1 1 d . . . . .
H10D H 0.396225 0.174505 0.172071 0.064 Uiso 1 1 calc R U . . .
H10E H 0.456436 0.124030 0.131158 0.064 Uiso 1 1 calc R U . . .
H10F H 0.390438 0.214833 0.114853 0.064 Uiso 1 1 calc R U . . .
C141 C 0.21951(15) 0.88427(13) 0.05413(7) 0.0417(4) Uani 1 1 d . . . . .
H14D H 0.272872 0.833461 0.059362 0.063 Uiso 1 1 calc R U . . .
H14E H 0.191020 0.891647 0.022497 0.063 Uiso 1 1 calc R U . . .
H14F H 0.160074 0.881110 0.080783 0.063 Uiso 1 1 calc R U . . .
C68 C 1.50115(14) 0.42242(13) 0.33133(7) 0.0415(4) Uani 1 1 d . . . . .
H68A H 1.561153 0.419263 0.350372 0.062 Uiso 1 1 calc R U . . .
H68B H 1.504945 0.466032 0.301786 0.062 Uiso 1 1 calc R U . . .
H68C H 1.506258 0.369905 0.321627 0.062 Uiso 1 1 calc R U . . .
C98 C 0.07445(16) 0.55664(12) 0.02954(7) 0.0420(4) Uani 1 1 d . . . . .
H98A H 0.136160 0.518682 0.017455 0.063 Uiso 1 1 calc R U . . .
H98B H 0.022639 0.575453 0.004931 0.063 Uiso 1 1 calc R U . . .
H98C H 0.039129 0.528557 0.060407 0.063 Uiso 1 1 calc R U . . .
C69 C 1.38487(16) 0.52555(11) 0.37540(7) 0.0395(4) Uani 1 1 d . . . . .
H69A H 1.316474 0.538159 0.395859 0.059 Uiso 1 1 calc R U . . .
H69B H 1.386892 0.567416 0.344924 0.059 Uiso 1 1 calc R U . . .
H69C H 1.445466 0.524974 0.393469 0.059 Uiso 1 1 calc R U . . .
C99 C 0.01455(15) 0.69310(12) 0.05114(7) 0.0432(4) Uani 1 1 d . . . . .
H99A H -0.023443 0.670658 0.082845 0.065 Uiso 1 1 calc R U . . .
H99B H -0.034051 0.705026 0.025345 0.065 Uiso 1 1 calc R U . . .
H99C H 0.037420 0.743720 0.053197 0.065 Uiso 1 1 calc R U . . .
C71 C 1.11979(18) 0.20292(11) 0.18747(7) 0.0478(5) Uani 1 1 d . . . . .
H71A H 1.182189 0.227309 0.189371 0.072 Uiso 1 1 calc R U . . .
H71B H 1.144893 0.152041 0.175236 0.072 Uiso 1 1 calc R U . . .
H71C H 1.080164 0.190853 0.220315 0.072 Uiso 1 1 calc R U . . .
C142 C 0.19080(16) 1.03718(13) 0.04494(7) 0.0451(4) Uani 1 1 d . . . . .
H14G H 0.130506 1.034570 0.071197 0.068 Uiso 1 1 calc R U . . .
H14H H 0.163393 1.044743 0.013039 0.068 Uiso 1 1 calc R U . . .
H14I H 0.225853 1.083386 0.044975 0.068 Uiso 1 1 calc R U . . .
C100 C 0.17785(17) 0.66920(15) -0.00870(7) 0.0510(5) Uani 1 1 d . . . . .
H10G H 0.203011 0.716866 -0.003307 0.076 Uiso 1 1 calc R U . . .
H10H H 0.130970 0.686629 -0.035352 0.076 Uiso 1 1 calc R U . . .
H10I H 0.240282 0.628901 -0.017731 0.076 Uiso 1 1 calc R U . . .
C63 C 0.81022(18) 0.49997(14) 0.48930(7) 0.0492(5) Uani 1 1 d . . . . .
H63A H 0.862929 0.448962 0.495575 0.074 Uiso 1 1 calc R U . . .
H63B H 0.762030 0.505784 0.519502 0.074 Uiso 1 1 calc R U . . .
H63C H 0.848435 0.546634 0.478833 0.074 Uiso 1 1 calc R U . . .
C72 C 0.94984(19) 0.22219(12) 0.14885(8) 0.0497(5) Uani 1 1 d . . . . .
H72A H 0.908934 0.210368 0.181403 0.075 Uiso 1 1 calc R U . . .
H72B H 0.977636 0.170952 0.137285 0.075 Uiso 1 1 calc R U . . .
H72C H 0.902293 0.259241 0.125611 0.075 Uiso 1 1 calc R U . . .
C27 C 0.76720(18) 1.27146(11) 0.28746(7) 0.0452(4) Uani 1 1 d . . . . .
H27A H 0.817101 1.255652 0.259664 0.068 Uiso 1 1 calc R U . . .
H27B H 0.764569 1.329581 0.286957 0.068 Uiso 1 1 calc R U . . .
H27C H 0.694713 1.262399 0.284802 0.068 Uiso 1 1 calc R U . . .
C104 C 0.59836(19) 0.22285(12) 0.08572(7) 0.0485(5) Uani 1 1 d . . . . .
H10J H 0.552704 0.262511 0.062715 0.073 Uiso 1 1 calc R U . . .
H10K H 0.614132 0.169585 0.075966 0.073 Uiso 1 1 calc R U . . .
H10L H 0.666257 0.242151 0.085121 0.073 Uiso 1 1 calc R U . . .
C64 C 0.68300(17) 0.42487(13) 0.46695(7) 0.0485(5) Uani 1 1 d . . . . .
H64A H 0.637706 0.422909 0.442005 0.073 Uiso 1 1 calc R U . . .
H64B H 0.637267 0.431538 0.497660 0.073 Uiso 1 1 calc R U . . .
H64C H 0.735612 0.373744 0.472901 0.073 Uiso 1 1 calc R U . . .
C73 C 1.10913(19) 0.28065(12) 0.10146(7) 0.0502(5) Uani 1 1 d . . . . .
H73A H 1.061672 0.317348 0.078064 0.075 Uiso 1 1 calc R U . . .
H73B H 1.136851 0.229082 0.090261 0.075 Uiso 1 1 calc R U . . .
H73C H 1.169849 0.306775 0.103488 0.075 Uiso 1 1 calc R U . . .
C65 C 0.66143(18) 0.57686(13) 0.43974(8) 0.0529(5) Uani 1 1 d . . . . .
H65A H 0.699617 0.623498 0.428876 0.079 Uiso 1 1 calc R U . . .
H65B H 0.614849 0.582453 0.470395 0.079 Uiso 1 1 calc R U . . .
H65C H 0.617025 0.575683 0.414273 0.079 Uiso 1 1 calc R U . . .
C10 C 0.0201(2) 0.74188(19) 0.52838(8) 0.0767(8) Uani 1 1 d . . . . .
H10M H -0.037537 0.740765 0.555865 0.115 Uiso 1 1 calc R U . . .
H10N H 0.085817 0.751181 0.539029 0.115 Uiso 1 1 calc R U . . .
H10O H 0.035009 0.689340 0.517778 0.115 Uiso 1 1 calc R U . . .
C8 C -0.1132(2) 0.7936(3) 0.46881(10) 0.1200(17) Uani 1 1 d . . . . .
H8A H -0.094283 0.742598 0.456390 0.180 Uiso 1 1 calc R U . . .
H8B H -0.139119 0.839021 0.442435 0.180 Uiso 1 1 calc R U . . .
H8C H -0.170228 0.788063 0.496451 0.180 Uiso 1 1 calc R U . . .
C11 C -0.0438(4) 0.8884(2) 0.50579(14) 0.1276(18) Uani 1 1 d . . . . .
H11A H -0.098265 0.881575 0.534438 0.191 Uiso 1 1 calc R U . . .
H11B H -0.072984 0.933997 0.480200 0.191 Uiso 1 1 calc R U . . .
H11C H 0.021229 0.900202 0.515618 0.191 Uiso 1 1 calc R U . . .
C75 C 0.2109(3) 1.2210(2) 0.33350(16) 0.0415(10) Uani 0.488(4) 1 d . . P A 1
H75A H 0.175537 1.227018 0.303804 0.062 Uiso 0.488(4) 1 calc R U P A 1
H75B H 0.218893 1.275154 0.337456 0.062 Uiso 0.488(4) 1 calc R U P A 1
H75C H 0.166809 1.195404 0.362332 0.062 Uiso 0.488(4) 1 calc R U P A 1
C49 C 0.3963(4) 1.2110(3) 0.28948(19) 0.0499(13) Uani 0.488(4) 1 d . . P A 1
H49A H 0.470235 1.179590 0.288246 0.075 Uiso 0.488(4) 1 calc R U P A 1
H49B H 0.396574 1.264504 0.296804 0.075 Uiso 0.488(4) 1 calc R U P A 1
H49C H 0.368790 1.218815 0.257585 0.075 Uiso 0.488(4) 1 calc R U P A 1
C32 C 0.3701(5) 1.1540(2) 0.37845(19) 0.0629(17) Uani 0.488(4) 1 d . . P A 1
H32A H 0.321285 1.127286 0.404812 0.094 Uiso 0.488(4) 1 calc R U P A 1
H32B H 0.374763 1.207591 0.384429 0.094 Uiso 0.488(4) 1 calc R U P A 1
H32C H 0.442171 1.119706 0.377832 0.094 Uiso 0.488(4) 1 calc R U P A 1
C32A C 0.2510(4) 1.1949(3) 0.3686(2) 0.0623(16) Uani 0.512(4) 1 d . . P A 2
H32D H 0.176639 1.193625 0.363690 0.093 Uiso 0.512(4) 1 calc R U P A 2
H32E H 0.257871 1.251242 0.368526 0.093 Uiso 0.512(4) 1 calc R U P A 2
H32F H 0.268693 1.159456 0.400213 0.093 Uiso 0.512(4) 1 calc R U P A 2
C49A C 0.4447(3) 1.1615(3) 0.33804(18) 0.0517(12) Uani 0.512(4) 1 d . . P A 2
H49D H 0.460156 1.122000 0.368683 0.078 Uiso 0.512(4) 1 calc R U P A 2
H49E H 0.454602 1.215792 0.340874 0.078 Uiso 0.512(4) 1 calc R U P A 2
H49F H 0.494298 1.144152 0.310556 0.078 Uiso 0.512(4) 1 calc R U P A 2
C75A C 0.3092(8) 1.2232(3) 0.2784(2) 0.094(3) Uani 0.512(4) 1 d . . P A 2
H75D H 0.358010 1.200251 0.252537 0.141 Uiso 0.512(4) 1 calc R U P A 2
H75E H 0.324719 1.277014 0.278967 0.141 Uiso 0.512(4) 1 calc R U P A 2
H75F H 0.234034 1.229116 0.271758 0.141 Uiso 0.512(4) 1 calc R U P A 2
C45 C 0.63364(14) 0.68551(12) 0.04001(6) 0.0377(4) Uani 1 1 d . . . . .
C47 C 0.51573(16) 0.70253(16) 0.06166(7) 0.0528(5) Uani 1 1 d . . . . .
H47A H 0.495769 0.651961 0.082482 0.079 Uiso 1 1 calc R U . . .
H47B H 0.469275 0.722169 0.034887 0.079 Uiso 1 1 calc R U . . .
H47C H 0.506378 0.744396 0.081521 0.079 Uiso 1 1 calc R U . . .
C48 C 0.66157(19) 0.76620(15) 0.00671(7) 0.0563(5) Uani 1 1 d . . . . .
H48A H 0.647000 0.809267 0.025974 0.084 Uiso 1 1 calc R U . . .
H48B H 0.617118 0.782825 -0.020835 0.084 Uiso 1 1 calc R U . . .
H48C H 0.738292 0.757595 -0.006106 0.084 Uiso 1 1 calc R U . . .
C46 C 0.6491(2) 0.62287(16) 0.00818(8) 0.0635(6) Uani 1 1 d . . . . .
H46A H 0.725715 0.610518 -0.004206 0.095 Uiso 1 1 calc R U . . .
H46B H 0.605896 0.644748 -0.019661 0.095 Uiso 1 1 calc R U . . .
H46C H 0.625656 0.572619 0.027718 0.095 Uiso 1 1 calc R U . . .
C77 C 0.86789(13) 0.93864(11) 0.14270(6) 0.0322(3) Uani 1 1 d . . . . .
C84 C 0.87699(15) 0.93097(14) 0.08892(7) 0.0462(5) Uani 1 1 d . . . . .
H84A H 0.855870 0.879435 0.087401 0.069 Uiso 1 1 calc R U . . .
H84B H 0.951885 0.931397 0.074083 0.069 Uiso 1 1 calc R U . . .
H84C H 0.829053 0.977177 0.070817 0.069 Uiso 1 1 calc R U . . .
C113 C 0.94731(14) 0.86640(12) 0.16924(7) 0.0394(4) Uani 1 1 d . . . . .
H11D H 0.946211 0.871358 0.203443 0.059 Uiso 1 1 calc R U . . .
H11E H 1.020588 0.867361 0.152379 0.059 Uiso 1 1 calc R U . . .
H11F H 0.925581 0.814584 0.168758 0.059 Uiso 1 1 calc R U . . .
C119 C 0.90008(15) 1.01917(12) 0.14458(8) 0.0460(4) Uani 1 1 d . . . . .
H11G H 0.849603 1.065084 0.127770 0.069 Uiso 1 1 calc R U . . .
H11H H 0.973596 1.020938 0.128176 0.069 Uiso 1 1 calc R U . . .
H11I H 0.897756 1.023323 0.179010 0.069 Uiso 1 1 calc R U . . .


_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
N32 C7 1.4222(18) . ?
N32 C33 1.3924(19) . ?
N32 C40 1.4051(19) . ?
N8 C7 1.3127(19) . ?
N8 C9 1.3651(19) . ?
N77 C78 1.3127(19) . ?
N77 C76 1.3664(19) . ?
N113 C112 1.3956(19) . ?
N113 C78 1.4281(19) . ?
N113 C105 1.4058(19) . ?
N122 C130 1.4003(19) . ?
N122 C111 1.4285(19) . ?
N122 C123 1.3972(19) . ?
N49 C50 1.3969(19) . ?
N49 C34 1.4226(19) . ?
N49 C57 1.4006(19) . ?
N10 C9 1.3596(19) . ?
N10 C1 1.318(2) . ?
N75 C74 1.318(2) . ?
N75 C76 1.3619(19) . ?
N11 C12 1.3994(19) . ?
N11 C1 1.408(2) . ?
N11 C19 1.4012(19) . ?
N84 C74 1.409(2) . ?
N84 C85 1.406(2) . ?
N84 C92 1.408(2) . ?
C125 C130 1.403(2) . ?
C125 C124 1.446(2) . ?
C125 C126 1.399(2) . ?
C7 C6 1.412(2) . ?
C130 C129 1.389(2) . ?
C112 C111 1.393(2) . ?
C112 C107 1.411(2) . ?
C33 C34 1.395(2) . ?
C33 C38 1.410(2) . ?
C9 C4 1.419(2) . ?
C111 C110 1.386(2) . ?
C107 C106 1.449(2) . ?
C107 C108 1.391(2) . ?
C106 C105 1.403(2) . ?
C106 C117 1.398(2) . ?
C56 C55 1.443(2) . ?
C56 C57 1.402(2) . ?
C56 C61 1.398(2) . ?
C50 C55 1.409(2) . ?
C50 C51 1.386(2) . ?
C124 C123 1.405(2) . ?
C124 C131 1.401(2) . ?
C12 C17 1.404(2) . ?
C12 C13 1.385(2) . ?
C40 C39 1.400(2) . ?
C40 C41 1.396(2) . ?
C17 C18 1.453(2) . ?
C17 C16 1.398(2) . ?
C74 C83 1.416(2) . ?
C34 C35 1.390(2) . ?
C81 C76 1.418(2) . ?
C81 C80 1.408(2) . ?
C81 C82 1.411(2) . ?
C78 C79 1.411(2) . ?
C123 C134 1.390(2) . ?
C55 C54 1.392(2) . ?
C18 C19 1.400(2) . ?
C18 C23 1.396(2) . ?
C131 C132 1.386(2) . ?
C85 C90 1.405(2) . ?
C85 C86 1.397(2) . ?
C57 C58 1.392(2) . ?
C126 C127 1.391(2) . ?
C105 C114 1.388(2) . ?
C38 C39 1.455(2) . ?
C38 C37 1.386(2) . ?
C39 C44 1.400(2) . ?
C1 C2 1.415(2) . ?
C90 C91 1.452(2) . ?
C90 C89 1.393(2) . ?
C79 C80 1.359(2) . ?
C37 C36 1.401(2) . ?
C19 C20 1.395(2) . ?
C4 C5 1.408(2) . ?
C4 C3 1.412(2) . ?
C53 C54 1.392(2) . ?
C53 C52 1.403(2) . ?
C53 C66 1.541(2) . ?
C110 C109 1.409(2) . ?
C132 C133 1.412(2) . ?
C132 C77 1.536(2) . ?
C51 C52 1.391(2) . ?
C28 C15 1.536(2) . ?
C28 C29 1.536(2) . ?
C28 C30 1.528(2) . ?
C28 C31 1.535(2) . ?
C6 C5 1.360(2) . ?
C109 C108 1.393(2) . ?
C109 C143 1.529(2) . ?
C91 C92 1.404(2) . ?
C91 C96 1.396(2) . ?
C13 C14 1.383(2) . ?
C58 C59 1.387(2) . ?
C15 C16 1.391(2) . ?
C15 C14 1.405(2) . ?
C133 C134 1.387(2) . ?
C127 C128 1.414(2) . ?
C127 C139 1.533(2) . ?
C82 C83 1.359(2) . ?
C36 C35 1.405(2) . ?
C36 C70 1.537(2) . ?
C42 C41 1.383(2) . ?
C42 C43 1.405(2) . ?
C92 C93 1.390(2) . ?
C95 C97 1.536(2) . ?
C95 C96 1.390(2) . ?
C95 C94 1.408(2) . ?
C88 C89 1.394(2) . ?
C88 C101 1.535(2) . ?
C88 C87 1.403(2) . ?
C61 C60 1.386(2) . ?
C23 C22 1.389(2) . ?
C114 C115 1.389(2) . ?
C97 C98 1.530(2) . ?
C97 C99 1.532(2) . ?
C97 C100 1.532(2) . ?
C3 C2 1.358(2) . ?
C44 C43 1.393(2) . ?
C117 C116 1.387(2) . ?
C43 C45 1.537(2) . ?
C93 C94 1.386(2) . ?
C22 C24 1.534(2) . ?
C22 C21 1.407(2) . ?
C66 C67 1.538(2) . ?
C66 C68 1.526(2) . ?
C66 C69 1.534(2) . ?
C60 C59 1.410(2) . ?
C60 C62 1.539(2) . ?
C128 C129 1.387(2) . ?
C70 C71 1.529(3) . ?
C70 C72 1.539(3) . ?
C70 C73 1.531(2) . ?
C139 C140 1.531(2) . ?
C139 C141 1.528(2) . ?
C139 C142 1.538(3) . ?
C101 C102 1.528(2) . ?
C101 C103 1.535(3) . ?
C101 C104 1.537(2) . ?
C24 C25 1.538(3) . ?
C24 C26 1.529(2) . ?
C24 C27 1.533(3) . ?
C87 C86 1.387(2) . ?
C116 C115 1.409(2) . ?
C116 C118 1.541(2) . ?
C21 C20 1.380(2) . ?
C143 C75 1.575(4) . ?
C143 C49 1.482(4) . ?
C143 C32 1.542(4) . ?
C143 C32A 1.470(5) . ?
C143 C49A 1.556(4) . ?
C143 C75A 1.534(5) . ?
C62 C63 1.535(3) . ?
C62 C64 1.538(3) . ?
C62 C65 1.519(3) . ?
C118 C10 1.514(3) . ?
C118 C8 1.498(3) . ?
C118 C11 1.514(4) . ?
C45 C47 1.525(3) . ?
C45 C48 1.548(3) . ?
C45 C46 1.507(3) . ?
C77 C84 1.529(2) . ?
C77 C113 1.543(2) . ?
C77 C119 1.523(3) . ?

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
C33 N32 C7 123.83(12) . . ?
C33 N32 C40 107.69(12) . . ?
C40 N32 C7 122.61(12) . . ?
C7 N8 C9 116.30(12) . . ?
C78 N77 C76 116.53(12) . . ?
C112 N113 C78 123.34(12) . . ?
C112 N113 C105 107.50(12) . . ?
C105 N113 C78 124.61(13) . . ?
C130 N122 C111 122.37(12) . . ?
C123 N122 C130 107.56(12) . . ?
C123 N122 C111 125.87(12) . . ?
C50 N49 C34 127.37(12) . . ?
C50 N49 C57 107.94(12) . . ?
C57 N49 C34 124.67(12) . . ?
C1 N10 C9 116.81(13) . . ?
C74 N75 C76 117.36(13) . . ?
C12 N11 C1 125.94(13) . . ?
C12 N11 C19 108.19(12) . . ?
C19 N11 C1 125.82(13) . . ?
C85 N84 C74 126.47(13) . . ?
C85 N84 C92 108.10(12) . . ?
C92 N84 C74 125.44(13) . . ?
C130 C125 C124 106.81(13) . . ?
C126 C125 C130 120.18(14) . . ?
C126 C125 C124 132.79(14) . . ?
N8 C7 N32 116.05(13) . . ?
N8 C7 C6 125.88(13) . . ?
C6 C7 N32 118.03(13) . . ?
N122 C130 C125 109.38(13) . . ?
C129 C130 N122 129.42(14) . . ?
C129 C130 C125 121.16(14) . . ?
N113 C112 C107 109.65(13) . . ?
C111 C112 N113 130.02(14) . . ?
C111 C112 C107 120.27(14) . . ?
N32 C33 C34 129.29(13) . . ?
N32 C33 C38 109.78(13) . . ?
C34 C33 C38 120.77(13) . . ?
N8 C9 C4 122.11(13) . . ?
N10 C9 N8 115.21(13) . . ?
N10 C9 C4 122.63(13) . . ?
C112 C111 N122 121.83(14) . . ?
C110 C111 N122 120.21(13) . . ?
C110 C111 C112 117.85(14) . . ?
C112 C107 C106 106.37(13) . . ?
C108 C107 C112 120.28(14) . . ?
C108 C107 C106 133.27(14) . . ?
C105 C106 C107 107.05(13) . . ?
C117 C106 C107 132.76(15) . . ?
C117 C106 C105 120.18(14) . . ?
C57 C56 C55 106.85(13) . . ?
C61 C56 C55 132.75(15) . . ?
C61 C56 C57 120.40(14) . . ?
N49 C50 C55 108.90(13) . . ?
C51 C50 N49 130.08(14) . . ?
C51 C50 C55 120.94(14) . . ?
C123 C124 C125 106.77(13) . . ?
C131 C124 C125 132.81(14) . . ?
C131 C124 C123 120.36(14) . . ?
N11 C12 C17 108.95(13) . . ?
C13 C12 N11 129.54(14) . . ?
C13 C12 C17 121.42(14) . . ?
C39 C40 N32 109.26(13) . . ?
C41 C40 N32 128.92(14) . . ?
C41 C40 C39 121.81(14) . . ?
C12 C17 C18 106.86(13) . . ?
C16 C17 C12 119.55(14) . . ?
C16 C17 C18 133.55(14) . . ?
N75 C74 N84 116.64(13) . . ?
N75 C74 C83 124.41(14) . . ?
N84 C74 C83 118.94(13) . . ?
C33 C34 N49 120.84(13) . . ?
C35 C34 N49 121.29(13) . . ?
C35 C34 C33 117.78(13) . . ?
C80 C81 C76 118.89(14) . . ?
C80 C81 C82 123.42(14) . . ?
C82 C81 C76 117.63(14) . . ?
N77 C78 N113 116.67(13) . . ?
N77 C78 C79 125.60(14) . . ?
C79 C78 N113 117.73(13) . . ?
N77 C76 C81 121.97(13) . . ?
N75 C76 N77 115.53(13) . . ?
N75 C76 C81 122.49(13) . . ?
N122 C123 C124 109.38(13) . . ?
C134 C123 N122 129.65(14) . . ?
C134 C123 C124 120.97(14) . . ?
C50 C55 C56 107.03(13) . . ?
C54 C55 C56 132.83(14) . . ?
C54 C55 C50 120.12(14) . . ?
C19 C18 C17 106.94(13) . . ?
C23 C18 C17 133.37(14) . . ?
C23 C18 C19 119.68(14) . . ?
C132 C131 C124 119.85(14) . . ?
C90 C85 N84 108.85(14) . . ?
C86 C85 N84 130.85(15) . . ?
C86 C85 C90 120.23(15) . . ?
N49 C57 C56 109.27(13) . . ?
C58 C57 N49 129.97(14) . . ?
C58 C57 C56 120.77(14) . . ?
C127 C126 C125 120.04(14) . . ?
C106 C105 N113 109.26(13) . . ?
C114 C105 N113 129.65(14) . . ?
C114 C105 C106 121.09(14) . . ?
C33 C38 C39 106.12(13) . . ?
C37 C38 C33 119.93(14) . . ?
C37 C38 C39 133.94(14) . . ?
C40 C39 C38 107.11(13) . . ?
C44 C39 C40 119.59(14) . . ?
C44 C39 C38 133.31(14) . . ?
N10 C1 N11 116.68(13) . . ?
N10 C1 C2 124.97(14) . . ?
N11 C1 C2 118.35(13) . . ?
C85 C90 C91 107.11(13) . . ?
C89 C90 C85 120.16(15) . . ?
C89 C90 C91 132.72(15) . . ?
C80 C79 C78 118.33(14) . . ?
C38 C37 C36 120.26(14) . . ?
C18 C19 N11 109.03(13) . . ?
C20 C19 N11 129.83(14) . . ?
C20 C19 C18 121.00(14) . . ?
C5 C4 C9 118.84(14) . . ?
C5 C4 C3 123.15(14) . . ?
C3 C4 C9 117.97(14) . . ?
C54 C53 C52 118.32(14) . . ?
C54 C53 C66 119.42(14) . . ?
C52 C53 C66 122.25(14) . . ?
C111 C110 C109 122.93(14) . . ?
C131 C132 C133 118.19(14) . . ?
C131 C132 C77 122.37(14) . . ?
C133 C132 C77 119.40(14) . . ?
C50 C51 C52 117.55(14) . . ?
C29 C28 C15 106.50(13) . . ?
C30 C28 C15 112.07(13) . . ?
C30 C28 C29 109.26(14) . . ?
C30 C28 C31 108.02(14) . . ?
C31 C28 C15 111.97(13) . . ?
C31 C28 C29 108.97(14) . . ?
C5 C6 C7 118.09(14) . . ?
C110 C109 C143 120.30(14) . . ?
C108 C109 C110 117.96(14) . . ?
C108 C109 C143 121.73(14) . . ?
C92 C91 C90 107.11(14) . . ?
C96 C91 C90 132.60(14) . . ?
C96 C91 C92 120.19(14) . . ?
C53 C54 C55 120.05(14) . . ?
C6 C5 C4 118.72(14) . . ?
C14 C13 C12 117.57(14) . . ?
C107 C108 C109 120.23(14) . . ?
C59 C58 C57 117.45(15) . . ?
C51 C52 C53 122.99(15) . . ?
C16 C15 C28 121.43(13) . . ?
C16 C15 C14 118.06(14) . . ?
C14 C15 C28 120.19(13) . . ?
C15 C16 C17 120.26(14) . . ?
C134 C133 C132 123.28(14) . . ?
C126 C127 C128 117.98(14) . . ?
C126 C127 C139 122.73(14) . . ?
C128 C127 C139 119.26(14) . . ?
C133 C134 C123 117.34(14) . . ?
C79 C80 C81 118.65(14) . . ?
C13 C14 C15 123.14(14) . . ?
C83 C82 C81 119.80(14) . . ?
C37 C36 C35 118.41(14) . . ?
C37 C36 C70 119.69(14) . . ?
C35 C36 C70 121.90(14) . . ?
C41 C42 C43 123.19(15) . . ?
C34 C35 C36 122.46(14) . . ?
C91 C92 N84 108.83(13) . . ?
C93 C92 N84 130.16(14) . . ?
C93 C92 C91 120.77(14) . . ?
C96 C95 C97 122.18(14) . . ?
C96 C95 C94 117.80(15) . . ?
C94 C95 C97 119.82(14) . . ?
C89 C88 C101 121.01(15) . . ?
C89 C88 C87 117.58(15) . . ?
C87 C88 C101 121.38(15) . . ?
C60 C61 C56 120.14(15) . . ?
C82 C83 C74 118.24(14) . . ?
C22 C23 C18 120.58(15) . . ?
C105 C114 C115 117.24(15) . . ?
C98 C97 C95 111.91(14) . . ?
C98 C97 C99 107.84(15) . . ?
C98 C97 C100 108.89(15) . . ?
C99 C97 C95 111.79(14) . . ?
C100 C97 C95 107.56(14) . . ?
C100 C97 C99 108.77(16) . . ?
C2 C3 C4 119.34(14) . . ?
C43 C44 C39 119.94(14) . . ?
C116 C117 C106 120.11(15) . . ?
C42 C41 C40 116.97(14) . . ?
C95 C96 C91 120.30(15) . . ?
C42 C43 C45 119.03(15) . . ?
C44 C43 C42 118.48(14) . . ?
C44 C43 C45 122.47(15) . . ?
C94 C93 C92 117.62(14) . . ?
C23 C22 C24 123.05(15) . . ?
C23 C22 C21 117.90(15) . . ?
C21 C22 C24 119.00(14) . . ?
C67 C66 C53 109.48(13) . . ?
C68 C66 C53 112.02(14) . . ?
C68 C66 C67 108.00(14) . . ?
C68 C66 C69 108.68(14) . . ?
C69 C66 C53 109.31(14) . . ?
C69 C66 C67 109.30(14) . . ?
C93 C94 C95 123.30(15) . . ?
C61 C60 C59 117.88(14) . . ?
C61 C60 C62 122.34(15) . . ?
C59 C60 C62 119.76(15) . . ?
C3 C2 C1 118.24(14) . . ?
C129 C128 C127 123.08(15) . . ?
C90 C89 C88 120.76(15) . . ?
C58 C59 C60 123.33(15) . . ?
C36 C70 C72 109.66(15) . . ?
C71 C70 C36 112.63(14) . . ?
C71 C70 C72 108.35(16) . . ?
C71 C70 C73 108.25(16) . . ?
C73 C70 C36 108.75(14) . . ?
C73 C70 C72 109.14(16) . . ?
C127 C139 C142 108.89(14) . . ?
C140 C139 C127 112.34(13) . . ?
C140 C139 C142 107.94(14) . . ?
C141 C139 C127 109.70(14) . . ?
C141 C139 C140 107.95(15) . . ?
C141 C139 C142 109.98(15) . . ?
C128 C129 C130 117.49(14) . . ?
C88 C101 C103 110.83(14) . . ?
C88 C101 C104 108.42(13) . . ?
C102 C101 C88 112.43(14) . . ?
C102 C101 C103 107.97(14) . . ?
C102 C101 C104 108.27(15) . . ?
C103 C101 C104 108.83(16) . . ?
C22 C24 C25 110.05(15) . . ?
C26 C24 C22 111.87(13) . . ?
C26 C24 C25 107.50(15) . . ?
C26 C24 C27 108.87(16) . . ?
C27 C24 C22 108.84(14) . . ?
C27 C24 C25 109.69(15) . . ?
C86 C87 C88 123.16(15) . . ?
C117 C116 C115 117.97(15) . . ?
C117 C116 C118 121.90(16) . . ?
C115 C116 C118 120.11(16) . . ?
C20 C21 C22 123.08(15) . . ?
C114 C115 C116 123.30(15) . . ?
C21 C20 C19 117.67(15) . . ?
C87 C86 C85 118.06(15) . . ?
C109 C143 C75 110.7(2) . . ?
C109 C143 C32 106.82(19) . . ?
C109 C143 C49A 107.34(19) . . ?
C109 C143 C75A 106.3(2) . . ?
C49 C143 C109 116.2(2) . . ?
C49 C143 C75 108.5(3) . . ?
C49 C143 C32 108.8(3) . . ?
C32 C143 C75 105.2(3) . . ?
C32A C143 C109 114.1(2) . . ?
C32A C143 C49A 109.7(3) . . ?
C32A C143 C75A 111.9(4) . . ?
C75A C143 C49A 107.1(4) . . ?
C63 C62 C60 111.95(15) . . ?
C63 C62 C64 107.67(16) . . ?
C64 C62 C60 109.28(15) . . ?
C65 C62 C60 109.97(14) . . ?
C65 C62 C63 108.63(17) . . ?
C65 C62 C64 109.29(17) . . ?
C10 C118 C116 110.34(16) . . ?
C10 C118 C11 106.5(2) . . ?
C8 C118 C116 108.93(17) . . ?
C8 C118 C10 108.8(3) . . ?
C8 C118 C11 110.0(3) . . ?
C11 C118 C116 112.27(17) . . ?
C43 C45 C48 109.32(16) . . ?
C47 C45 C43 108.98(14) . . ?
C47 C45 C48 107.98(17) . . ?
C46 C45 C43 112.42(15) . . ?
C46 C45 C47 110.28(18) . . ?
C46 C45 C48 107.75(17) . . ?
C132 C77 C113 109.52(13) . . ?
C84 C77 C132 112.34(13) . . ?
C84 C77 C113 107.60(15) . . ?
C119 C77 C132 108.92(14) . . ?
C119 C77 C84 109.00(15) . . ?
C119 C77 C113 109.43(14) . . ?

_olex2_exptl_crystal_mounting_method Microloop
_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 1.180
_oxdiff_exptl_absorpt_empirical_full_min 0.777
####################################################################### 
# 
# 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_eo11_300k_auto
_database_code_depnum_ccdc_archive 'CCDC 2113780'
loop_
_audit_author_name
_audit_author_address
'Gediminas Kreiza'
;Vilnius University
Lithuania
;
_audit_update_record             
;
2021-10-04 deposited with the CCDC.	2021-12-29 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT097_eo11_300k_auto      
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       0.72 eA-3
RESPONSE: Strong disorder of t-butyl groups, yet further treatment of it would be overwork of the structure
;
_vrf_PLAT213_eo11_300k_auto      
;
PROBLEM: Atom C28A            has ADP max/min Ratio .....        4.7 prolat
RESPONSE: Strong disorder of T-butyl groups
;
_vrf_PLAT242_eo11_300k_auto      
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C92 Check
RESPONSE: T-butyl groups disorder
;
# Added during the CSD deposition process: Monday 04 October 2021 01:34 PM
# end Validation Reply Form

_audit_creation_date             2021-10-04
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C88 H98 N6'
_chemical_formula_sum            'C88 H98 N6'
_chemical_formula_weight         1239.72
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C N H'
_chemical_oxdiff_usercomment     Acet/IPA
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   24.3736(3)
_cell_length_b                   22.3138(3)
_cell_length_c                   31.3310(5)
_cell_angle_alpha                90
_cell_angle_beta                 97.1858(11)
_cell_angle_gamma                90
_cell_volume                     16906.1(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    25369
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      77.1500
_cell_measurement_theta_min      2.4490
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.427
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.863
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.110a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
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    0.974
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5344
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 0 1 0.0313
-2 0 -1 0.0351
0 14 -3 0.0882
0 -14 3 0.0872
16 0 0 0.0356
-16 0 0 0.0347
1 1 -20 0.0150
-1 -1 20 0.0180
-1 13 10 0.0821
1 -13 -10 0.0794
0 1 20 0.0187
13 0 -13 0.0336
-7 -8 15 0.0604

_exptl_crystal_recrystallization_method DMF/IPA
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.033
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.9976 0.0001 1.0043 0.0015 0.0077 0.1420
-1.9976 -0.0001 -1.0043 -0.0015 -0.0077 -0.1420
0.0067 14.3055 -3.1400 0.9406 -0.3337 -0.0629
-0.1553 -14.3140 3.0809 -0.9411 0.3339 0.0526
15.7105 0.2478 -0.1199 -0.0426 -0.2977 0.9537
-15.7247 -0.2551 0.2816 0.0436 0.3053 -0.9513
1.4393 0.9172 -20.2843 -0.1231 -0.9378 -0.3247
-1.4393 -0.9172 20.2843 0.1231 0.9378 0.3247
-1.0538 12.6924 9.7990 0.9501 0.2811 0.1355
0.8132 -12.6619 -9.8758 -0.9478 -0.2805 -0.1517
-0.2094 0.5378 20.1989 0.2163 0.8916 0.3979
13.2790 -0.4383 -13.0598 -0.1948 -0.8171 0.5427
-7.4642 -7.9595 15.0911 -0.3773 0.9142 -0.1478

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            110834
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.694
_diffrn_reflns_theta_min         2.437
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9973
_diffrn_measured_fraction_theta_max 0.9602
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -16.00  20.00   0.50   10.00    --  -49.14  19.00  60.00   72
  2  ω    -17.00   8.00   0.50   10.00    --   49.14 -19.00-180.00   50
  3  ω     25.00  57.00   0.50   10.00    --   49.14-125.00-150.00   64
  4  ω     62.00  94.00   0.50   10.00    --   49.14-125.00-150.00   64
  5  ω     78.00 120.00   0.50   10.00    --   49.14 125.00  90.00   84
  6  ω    -23.00  10.00   0.50   10.00    --   49.14 -19.00  30.00   66
  7  ω     77.00 118.00   0.50   10.00    --   49.14 125.00-180.00   82
  8  ω    -16.00  62.00   0.50   10.00    --   49.14 -57.00 -30.00  156
  9  ω   -168.00 -73.00   0.50   40.00    -- -105.42-125.00 -60.00  190
 10  ω     85.00 158.00   0.50   40.00    --  105.42  77.00 -60.00  146
 11  ω     84.00 158.00   0.50   40.00    --  105.42  77.00   0.00  148
 12  ω     36.00 112.00   0.50   40.00    --  105.42-125.00 150.00  152
 13  ω     53.00 104.00   0.50   40.00    --  105.42 -99.00-180.00  102
 14  ω     37.00  64.00   0.50   40.00    --  105.42 -57.00-150.00   54
 15  ω     81.00 106.00   0.50   40.00    --  105.42 -99.00 120.00   50
 16  ω     34.00 104.00   0.50   40.00    --  105.42 -99.00   0.00  140
 17  ω     47.00  77.00   0.50   40.00    --  105.42 -77.00 -90.00   60
 18  ω     89.00 127.00   0.50   40.00    --  105.42-146.00 -33.13   76
 19  ω     35.00  79.00   0.50   40.00    --  105.42-146.00 -33.13   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0037104000
_diffrn_orient_matrix_UB_12      0.0676980000
_diffrn_orient_matrix_UB_13      0.0088686000
_diffrn_orient_matrix_UB_21      -0.0183995000
_diffrn_orient_matrix_UB_22      -0.0135912000
_diffrn_orient_matrix_UB_23      0.0443110000
_diffrn_orient_matrix_UB_31      0.0608587000
_diffrn_orient_matrix_UB_32      0.0000387000
_diffrn_orient_matrix_UB_33      0.0203273000
_diffrn_oxdiff_digest_frames     
;
015446e932e59b58eaaac687f6a499448701844861f
;
_diffrn_oxdiff_digest_hkl        
;
01f1b230343aaa0aa70bd964080aa8e5af835c
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                24249
_reflns_number_total             34596
_reflns_odcompleteness_completeness 99.73
_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 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.717
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1914
_refine_ls_number_reflns         34596
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_gt           0.0630
_refine_ls_restrained_S_all      1.037
_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)+(0.0764P)²+5.5872P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1535
_refine_ls_wR_factor_ref         0.1670
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C141-C120 \\sim C1B-C120 \\sim C1A-C120
 with sigma of 0.02
 C123-C120 \\sim C122-C120 \\sim C121-C120
 with sigma of 0.02
3. Others
 Sof(C70A)=Sof(H70D)=Sof(H70E)=Sof(H70F)=Sof(C53A)=Sof(H53D)=Sof(H53E)=
 Sof(H53F)=Sof(C87A)=Sof(H87D)=Sof(H87E)=Sof(H87F)=1-FVAR(1)
 Sof(C87)=Sof(H87A)=Sof(H87B)=Sof(H87C)=Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(H70C)=
 Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)=FVAR(1)
 Sof(C90A)=Sof(H90D)=Sof(H90E)=Sof(H90F)=Sof(C91A)=Sof(H91D)=Sof(H91E)=
 Sof(H91F)=Sof(C89A)=Sof(H89D)=Sof(H89E)=Sof(H89F)=Sof(C88A)=1-FVAR(2)
 Sof(C88)=Sof(C89)=Sof(H89A)=Sof(H89B)=Sof(H89C)=Sof(C90)=Sof(H90A)=Sof(H90B)=
 Sof(H90C)=Sof(C91)=Sof(H91A)=Sof(H91B)=Sof(H91C)=FVAR(2)
 Sof(C141)=Sof(H14G)=Sof(H14H)=Sof(H14I)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=
 Sof(H1AC)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(H1BC)=1-FVAR(3)
 Sof(C122)=Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(C121)=Sof(H12D)=Sof(H12E)=
 Sof(H12F)=Sof(C123)=Sof(H12G)=Sof(H12H)=Sof(H12I)=FVAR(3)
 Sof(C142)=Sof(H14J)=Sof(H14K)=Sof(H14L)=Sof(C1C)=Sof(H1CA)=Sof(H1CB)=
 Sof(H1CC)=Sof(C1D)=Sof(H1DA)=Sof(H1DB)=Sof(H1DC)=1-FVAR(4)
 Sof(C106)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C119)=Sof(H11A)=Sof(H11B)=
 Sof(H11C)=Sof(C105)=Sof(H10D)=Sof(H10E)=Sof(H10F)=FVAR(4)
 Sof(C11A)=Sof(H11G)=Sof(H11H)=Sof(H11I)=Sof(C2A)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=
 Sof(H4AC)=Sof(C28A)=Sof(H28D)=Sof(H28E)=Sof(H28F)=1-FVAR(5)
 Sof(C2)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C4)=Sof(H4A)=Sof(H4B)=
 Sof(H4C)=Sof(C11)=Sof(H11D)=Sof(H11E)=Sof(H11F)=FVAR(5)
4.a Aromatic/amide H refined with riding coordinates:
 C79(H79), C33(H33), C6(H6), C64(H64), C7(H7), C65(H65), C82(H82), C10(H10),
 C80(H80), C112(H112), C56(H56), C31(H31), C101(H101), C135(H135), C9(H9),
 C174(H174), C22(H22), C100(H100), C110(H110), C160(H160), C30(H30), C23(H23),
 C72(H72), C133(H133), C98(H98), C175(H175), C97(H97), C62(H62), C172(H172),
 C132(H132), C58(H58), C125(H125), C155(H155), C17(H17), C180(H180), C20(H20),
 C128(H128), C126(H126), C157(H157), C75(H75), C15(H15), C177(H177), C40(H40),
 C118(H118), C37(H37), C73(H73), C178(H178), C162(H162), C163(H163), C38(H38),
 C115(H115), C116(H116)
4.b Idealised Me refined as rotating group:
 C67(H67A,H67B,H67C), C46(H46A,H46B,H46C), C68(H68A,H68B,H68C), C137(H13A,H13B,
 H13C), C138(H13D,H13E,H13F), C47(H47A,H47B,H47C), C69(H69A,H69B,H69C),
 C139(H13G,H13H,H13I), C165(H16A,H16B,H16C), C48(H48A,H48B,H48C), C148(H14A,
 H14B,H14C), C166(H16D,H16E,H16F), C50(H50A,H50B,H50C), C25(H25A,H25B,H25C),
 C84(H84A,H84B,H84C), C149(H14D,H14E,H14F), C26(H26A,H26B,H26C), C27(H27A,H27B,
 H27C), C51(H51A,H51B,H51C), C167(H16G,H16H,H16I), C93(H93A,H93B,H93C),
 C150(H15A,H15B,H15C), C85(H85A,H85B,H85C), C42(H42A,H42B,H42C), C43(H43A,H43B,
 H43C), C86(H86A,H86B,H86C), C52(H52A,H52B,H52C), C190(H19A,H19B,H19C),
 C44(H44A,H44B,H44C), C191(H19D,H19E,H19F), C94(H94A,H94B,H94C), C192(H19G,H19H,
 H19I), C95(H95A,H95B,H95C), C87(H87A,H87B,H87C), C70(H70A,H70B,H70C), C53(H53A,
 H53B,H53C), C70A(H70D,H70E,H70F), C53A(H53D,H53E,H53F), C87A(H87D,H87E,H87F),
 C89(H89A,H89B,H89C), C90(H90A,H90B,H90C), C91(H91A,H91B,H91C), C106(H10A,H10B,
 H10C), C119(H11A,H11B,H11C), C105(H10D,H10E,H10F), C122(H12A,H12B,H12C),
 C121(H12D,H12E,H12F), C123(H12G,H12H,H12I), C90A(H90D,H90E,H90F), C91A(H91D,
 H91E,H91F), C89A(H89D,H89E,H89F), C141(H14G,H14H,H14I), C1A(H1AA,H1AB,H1AC),
 C1B(H1BA,H1BB,H1BC), C142(H14J,H14K,H14L), C1C(H1CA,H1CB,H1CC), C1D(H1DA,H1DB,
 H1DC), C28(H28A,H28B,H28C), C4(H4A,H4B,H4C), C11(H11D,H11E,H11F), C11A(H11G,
 H11H,H11I), C4A(H4AA,H4AB,H4AC), C28A(H28D,H28E,H28F)
;
_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
N53 N 0.89650(6) 0.19842(7) 0.54263(5) 0.0278(3) Uani 1 1 d . . . . .
N4 N 0.90081(6) 0.20593(7) 0.46991(5) 0.0272(3) Uani 1 1 d . . . . .
N70 N 0.79862(6) 0.28661(7) 0.54659(5) 0.0301(3) Uani 1 1 d . . . . .
N2 N 0.90924(6) 0.20781(7) 0.39769(5) 0.0289(3) Uani 1 1 d . . . . .
N11 N 0.92264(6) 0.20651(7) 0.32568(5) 0.0317(3) Uani 1 1 d . . . . .
N151 N 0.32515(7) 0.18352(7) 0.51593(5) 0.0327(4) Uani 1 1 d . . . . .
N105 N 0.43470(7) 0.21294(8) 0.40817(6) 0.0360(4) Uani 1 1 d . . . . .
N123 N 0.42220(6) 0.32504(7) 0.30753(5) 0.0328(4) Uani 1 1 d . . . . .
N168 N 0.38955(6) 0.27130(7) 0.57880(5) 0.0323(4) Uani 1 1 d . . . . .
N28 N 1.01468(7) 0.30120(8) 0.33979(5) 0.0342(4) Uani 1 1 d . . . . .
N103 N 0.37971(7) 0.20022(8) 0.46165(5) 0.0341(4) Uani 1 1 d . . . . .
N106 N 0.48987(7) 0.22195(8) 0.35361(6) 0.0382(4) Uani 1 1 d . . . . .
C5 C 0.90006(7) 0.23487(8) 0.50620(6) 0.0265(4) Uani 1 1 d . . . . .
C78 C 0.77714(7) 0.27057(9) 0.50479(6) 0.0295(4) Uani 1 1 d . . . . .
C54 C 0.86631(7) 0.20935(8) 0.57695(6) 0.0284(4) Uani 1 1 d . . . . .
C3 C 0.90331(7) 0.23947(8) 0.43395(6) 0.0278(4) Uani 1 1 d . . . . .
C61 C 0.93287(7) 0.15034(8) 0.55431(6) 0.0283(4) Uani 1 1 d . . . . .
C129 C 0.34010(7) 0.34057(9) 0.33358(6) 0.0310(4) Uani 1 1 d . . . . .
C1 C 0.91062(7) 0.23872(9) 0.36232(6) 0.0298(4) Uani 1 1 d . . . . .
C8 C 0.90088(7) 0.30306(9) 0.43455(6) 0.0296(4) Uani 1 1 d . . . . .
C55 C 0.82127(7) 0.24797(9) 0.58041(6) 0.0305(4) Uani 1 1 d . . . . .
C77 C 0.76465(7) 0.32272(9) 0.48014(7) 0.0317(4) Uani 1 1 d . . . . .
C34 C 1.04408(8) 0.31874(9) 0.41079(7) 0.0327(4) Uani 1 1 d . . . . .
C159 C 0.31930(7) 0.19329(9) 0.55888(6) 0.0306(4) Uani 1 1 d . . . . .
C29 C 1.03594(7) 0.27438(9) 0.37871(6) 0.0315(4) Uani 1 1 d . . . . .
C124 C 0.37460(7) 0.29719(9) 0.31846(6) 0.0324(4) Uani 1 1 d . . . . .
C79 C 0.76725(7) 0.21413(9) 0.48658(7) 0.0346(4) Uani 1 1 d . . . . .
H79 H 0.774874 0.178761 0.503143 0.042 Uiso 1 1 calc R U . . .
C33 C 1.06752(8) 0.30319(9) 0.45212(7) 0.0329(4) Uani 1 1 d . . . . .
H33 H 1.072758 0.333021 0.473879 0.039 Uiso 1 1 calc R U . . .
C99 C 0.40284(8) 0.30208(9) 0.44252(6) 0.0320(4) Uani 1 1 d . . . . .
C6 C 0.90389(7) 0.29784(9) 0.51117(6) 0.0297(4) Uani 1 1 d . . . . .
H6 H 0.907132 0.315886 0.538831 0.036 Uiso 1 1 calc R U . . .
C64 C 1.00272(7) 0.07776(9) 0.55094(6) 0.0324(4) Uani 1 1 d . . . . .
H64 H 1.029074 0.058690 0.535585 0.039 Uiso 1 1 calc R U . . .
C7 C 0.90275(7) 0.33158(9) 0.47492(6) 0.0313(4) Uani 1 1 d . . . . .
H7 H 0.903212 0.374080 0.476763 0.038 Uiso 1 1 calc R U . . .
C71 C 0.79975(7) 0.34933(9) 0.54876(7) 0.0319(4) Uani 1 1 d . . . . .
C171 C 0.46768(7) 0.30301(9) 0.55255(7) 0.0334(4) Uani 1 1 d . . . . .
C65 C 0.97122(7) 0.12354(9) 0.53080(6) 0.0303(4) Uani 1 1 d . . . . .
H65 H 0.975461 0.136104 0.502423 0.036 Uiso 1 1 calc R U . . .
C82 C 0.74330(7) 0.31826(9) 0.43698(7) 0.0337(4) Uani 1 1 d . . . . .
H82 H 0.735320 0.353611 0.420470 0.040 Uiso 1 1 calc R U . . .
C19 C 0.95841(8) 0.22562(9) 0.29694(6) 0.0325(4) Uani 1 1 d . . . . .
C35 C 1.02541(8) 0.37452(9) 0.39072(7) 0.0344(4) Uani 1 1 d . . . . .
C109 C 0.53303(7) 0.21312(9) 0.29328(7) 0.0334(4) Uani 1 1 d . . . . .
C113 C 0.46698(7) 0.29490(9) 0.29163(7) 0.0330(4) Uani 1 1 d . . . . .
C158 C 0.34632(7) 0.23298(9) 0.58900(6) 0.0315(4) Uani 1 1 d . . . . .
C76 C 0.77965(8) 0.37301(9) 0.50838(7) 0.0335(4) Uani 1 1 d . . . . .
C111 C 0.52244(8) 0.27986(10) 0.23232(7) 0.0358(4) Uani 1 1 d . . . . .
C10 C 0.90165(8) 0.30121(9) 0.35839(7) 0.0345(4) Uani 1 1 d . . . . .
H10 H 0.898186 0.320273 0.331072 0.041 Uiso 1 1 calc R U . . .
C80 C 0.74592(8) 0.21114(10) 0.44352(7) 0.0370(5) Uani 1 1 d . . . . .
H80 H 0.739349 0.172774 0.430756 0.044 Uiso 1 1 calc R U . . .
C59 C 0.88421(7) 0.16970(9) 0.61065(6) 0.0310(4) Uani 1 1 d . . . . .
C12 C 0.89394(8) 0.15599(9) 0.30803(6) 0.0327(4) Uani 1 1 d . . . . .
C130 C 0.36800(7) 0.39739(9) 0.33195(6) 0.0312(4) Uani 1 1 d . . . . .
C102 C 0.34836(7) 0.22390(9) 0.48831(6) 0.0315(4) Uani 1 1 d . . . . .
C114 C 0.49542(8) 0.24768(10) 0.31362(6) 0.0333(4) Uani 1 1 d . . . . .
C63 C 0.99798(8) 0.05789(9) 0.59277(7) 0.0325(4) Uani 1 1 d . . . . .
C112 C 0.48189(8) 0.31084(9) 0.25166(7) 0.0338(4) Uani 1 1 d . . . . .
H112 H 0.463907 0.343998 0.236904 0.041 Uiso 1 1 calc R U . . .
C13 C 0.91098(8) 0.14367(9) 0.26780(6) 0.0335(4) Uani 1 1 d . . . . .
C56 C 0.79920(8) 0.24806(9) 0.61903(7) 0.0350(4) Uani 1 1 d . . . . .
H56 H 0.769047 0.274114 0.621873 0.042 Uiso 1 1 calc R U . . .
C134 C 0.39056(8) 0.50249(10) 0.33861(7) 0.0361(4) Uani 1 1 d . . . . .
C131 C 0.41782(8) 0.38641(9) 0.31512(6) 0.0319(4) Uani 1 1 d . . . . .
C14 C 0.95129(8) 0.18871(9) 0.26026(7) 0.0347(4) Uani 1 1 d . . . . .
C169 C 0.38910(8) 0.33375(9) 0.57932(7) 0.0334(4) Uani 1 1 d . . . . .
C31 C 1.07289(7) 0.20121(9) 0.42906(7) 0.0329(4) Uani 1 1 d . . . . .
H31 H 1.082406 0.160681 0.435656 0.039 Uiso 1 1 calc R U . . .
C153 C 0.26736(7) 0.11134(9) 0.53570(7) 0.0329(4) Uani 1 1 d . . . . .
C60 C 0.92677(7) 0.13225(9) 0.59596(6) 0.0302(4) Uani 1 1 d . . . . .
C101 C 0.33694(8) 0.28561(9) 0.49157(6) 0.0330(4) Uani 1 1 d . . . . .
H101 H 0.310000 0.299453 0.508703 0.040 Uiso 1 1 calc R U . . .
C18 C 0.99944(8) 0.26982(9) 0.30085(7) 0.0337(4) Uani 1 1 d . . . . .
C135 C 0.35472(8) 0.45561(9) 0.34345(7) 0.0341(4) Uani 1 1 d . . . . .
H135 H 0.320905 0.463041 0.354652 0.041 Uiso 1 1 calc R U . . .
C9 C 0.89812(8) 0.33325(9) 0.39501(7) 0.0342(4) Uani 1 1 d . . . . .
H9 H 0.893849 0.375553 0.393785 0.041 Uiso 1 1 calc R U . . .
C174 C 0.50782(8) 0.18887(10) 0.54209(7) 0.0378(5) Uani 1 1 d . . . . .
H174 H 0.521618 0.149718 0.538102 0.045 Uiso 1 1 calc R U . . .
C96 C 0.46379(8) 0.24874(10) 0.38630(7) 0.0352(4) Uani 1 1 d . . . . .
C170 C 0.43608(7) 0.35497(9) 0.56251(7) 0.0345(4) Uani 1 1 d . . . . .
C22 C 0.83210(8) 0.07353(10) 0.29903(7) 0.0372(5) Uani 1 1 d . . . . .
H22 H 0.804466 0.049506 0.309446 0.045 Uiso 1 1 calc R U . . .
C154 C 0.28248(7) 0.15022(9) 0.57195(6) 0.0314(4) Uani 1 1 d . . . . .
C21 C 0.84933(8) 0.05888(10) 0.25904(7) 0.0371(5) Uani 1 1 d . . . . .
C81 C 0.73351(8) 0.26231(10) 0.41775(7) 0.0362(5) Uani 1 1 d . . . . .
C176 C 0.43751(7) 0.25250(9) 0.56263(6) 0.0317(4) Uani 1 1 d . . . . .
C100 C 0.36564(8) 0.32473(9) 0.46947(6) 0.0332(4) Uani 1 1 d . . . . .
H100 H 0.360644 0.366717 0.472177 0.040 Uiso 1 1 calc R U . . .
C110 C 0.54680(8) 0.23014(10) 0.25338(7) 0.0350(4) Uani 1 1 d . . . . .
H110 H 0.573211 0.207465 0.240350 0.042 Uiso 1 1 calc R U . . .
C160 C 0.23367(8) 0.06058(9) 0.52981(7) 0.0360(4) Uani 1 1 d . . . . .
H160 H 0.216490 0.045188 0.553102 0.043 Uiso 1 1 calc R U . . .
C30 C 1.04947(7) 0.21498(9) 0.38779(7) 0.0338(4) Uani 1 1 d . . . . .
H30 H 1.042854 0.184812 0.366368 0.041 Uiso 1 1 calc R U . . .
C23 C 0.85369(8) 0.12152(9) 0.32390(7) 0.0352(4) Uani 1 1 d . . . . .
H23 H 0.841358 0.130408 0.350782 0.042 Uiso 1 1 calc R U . . .
C72 C 0.81899(8) 0.38626(10) 0.58285(7) 0.0364(4) Uani 1 1 d . . . . .
H72 H 0.832600 0.370259 0.610240 0.044 Uiso 1 1 calc R U . . .
C104 C 0.40564(8) 0.23878(9) 0.43746(6) 0.0325(4) Uani 1 1 d . . . . .
C133 C 0.44001(9) 0.48978(10) 0.32146(7) 0.0399(5) Uani 1 1 d . . . . .
H133 H 0.464574 0.521895 0.317807 0.048 Uiso 1 1 calc R U . . .
C98 C 0.43781(8) 0.33768(9) 0.42032(6) 0.0342(4) Uani 1 1 d . . . . .
H98 H 0.438794 0.379931 0.424069 0.041 Uiso 1 1 calc R U . . .
C175 C 0.45696(8) 0.19479(9) 0.55720(7) 0.0348(4) Uani 1 1 d . . . . .
H175 H 0.436188 0.160641 0.563595 0.042 Uiso 1 1 calc R U . . .
C97 C 0.47004(8) 0.31091(9) 0.39354(7) 0.0353(4) Uani 1 1 d . . . . .
H97 H 0.496104 0.333431 0.380033 0.042 Uiso 1 1 calc R U . . .
C36 C 1.00873(8) 0.36270(9) 0.34715(7) 0.0368(4) Uani 1 1 d . . . . .
C62 C 0.95960(8) 0.08570(9) 0.61523(7) 0.0341(4) Uani 1 1 d . . . . .
H62 H 0.955562 0.073222 0.643663 0.041 Uiso 1 1 calc R U . . .
C45 C 1.11326(8) 0.22924(9) 0.50649(7) 0.0360(4) Uani 1 1 d . . . . .
C32 C 1.08332(7) 0.24444(9) 0.46181(7) 0.0329(4) Uani 1 1 d . . . . .
C16 C 1.01795(9) 0.24717(10) 0.22731(7) 0.0391(5) Uani 1 1 d . . . . .
C66 C 1.03554(8) 0.00670(10) 0.61163(7) 0.0384(5) Uani 1 1 d . . . . .
C152 C 0.29341(8) 0.13316(9) 0.50159(7) 0.0347(4) Uani 1 1 d . . . . .
C173 C 0.53982(8) 0.23835(10) 0.53241(7) 0.0364(4) Uani 1 1 d . . . . .
C172 C 0.51856(7) 0.29543(10) 0.53718(7) 0.0347(4) Uani 1 1 d . . . . .
H172 H 0.538817 0.329534 0.529931 0.042 Uiso 1 1 calc R U . . .
C132 C 0.45448(8) 0.43277(10) 0.30970(7) 0.0375(5) Uani 1 1 d . . . . .
H132 H 0.488222 0.425519 0.298332 0.045 Uiso 1 1 calc R U . . .
C58 C 0.86113(8) 0.17124(10) 0.64911(7) 0.0370(4) Uani 1 1 d . . . . .
H58 H 0.874143 0.144683 0.671839 0.044 Uiso 1 1 calc R U . . .
C125 C 0.35835(8) 0.23765(10) 0.31421(7) 0.0380(5) Uani 1 1 d . . . . .
H125 H 0.381526 0.208212 0.303835 0.046 Uiso 1 1 calc R U . . .
C155 C 0.26774(8) 0.15180(10) 0.61336(7) 0.0364(4) Uani 1 1 d . . . . .
H155 H 0.241893 0.123579 0.621688 0.044 Uiso 1 1 calc R U . . .
C17 C 1.02759(9) 0.28031(10) 0.26543(7) 0.0377(5) Uani 1 1 d . . . . .
H17 H 1.054499 0.311316 0.267287 0.045 Uiso 1 1 calc R U . . .
C180 C 0.44332(8) 0.41650(10) 0.55718(8) 0.0425(5) Uani 1 1 d . . . . .
H180 H 0.474940 0.430887 0.545466 0.051 Uiso 1 1 calc R U . . .
C20 C 0.88890(9) 0.09491(10) 0.24381(7) 0.0374(5) Uani 1 1 d . . . . .
H20 H 0.901046 0.086267 0.216824 0.045 Uiso 1 1 calc R U . . .
C57 C 0.81894(8) 0.21175(10) 0.65423(7) 0.0375(5) Uani 1 1 d . . . . .
C128 C 0.28878(8) 0.32415(10) 0.34489(6) 0.0339(4) Uani 1 1 d . . . . .
H128 H 0.265646 0.353499 0.355435 0.041 Uiso 1 1 calc R U . . .
C108 C 0.54882(8) 0.16272(10) 0.32118(7) 0.0365(4) Uani 1 1 d . . . . .
C126 C 0.30685(8) 0.22282(10) 0.32574(7) 0.0403(5) Uani 1 1 d . . . . .
H126 H 0.295239 0.182186 0.323305 0.048 Uiso 1 1 calc R U . . .
C161 C 0.22533(8) 0.03278(10) 0.49014(8) 0.0402(5) Uani 1 1 d . . . . .
C107 C 0.52187(9) 0.16903(10) 0.35766(7) 0.0394(5) Uani 1 1 d . . . . .
C157 C 0.33101(8) 0.23286(10) 0.62992(7) 0.0363(4) Uani 1 1 d . . . . .
H157 H 0.348639 0.260121 0.650540 0.044 Uiso 1 1 calc R U . . .
C136 C 0.37775(9) 0.56772(10) 0.35025(8) 0.0417(5) Uani 1 1 d . . . . .
C156 C 0.29041(8) 0.19406(11) 0.64242(7) 0.0400(5) Uani 1 1 d . . . . .
C75 C 0.77950(9) 0.43497(10) 0.50193(8) 0.0414(5) Uani 1 1 d . . . . .
H75 H 0.766462 0.451037 0.474448 0.050 Uiso 1 1 calc R U . . .
C15 C 0.98078(9) 0.19994(10) 0.22594(7) 0.0399(5) Uani 1 1 d . . . . .
H15 H 0.975422 0.174956 0.201221 0.048 Uiso 1 1 calc R U . . .
C177 C 0.34989(8) 0.37289(10) 0.59179(7) 0.0399(5) Uani 1 1 d . . . . .
H177 H 0.318221 0.358550 0.603462 0.048 Uiso 1 1 calc R U . . .
C49 C 1.04929(10) 0.26002(11) 0.18894(7) 0.0439(5) Uani 1 1 d . . . . .
C24 C 0.82752(9) 0.00230(11) 0.23457(7) 0.0444(5) Uani 1 1 d . . . . .
C127 C 0.27125(8) 0.26491(10) 0.34079(7) 0.0371(5) Uani 1 1 d . . . . .
C40 C 1.01966(9) 0.43219(10) 0.40672(7) 0.0418(5) Uani 1 1 d . . . . .
H40 H 1.030676 0.440264 0.436327 0.050 Uiso 1 1 calc R U . . .
C67 C 1.09618(8) 0.02764(11) 0.61424(8) 0.0440(5) Uani 1 1 d . . . . .
H67A H 1.101983 0.062094 0.633671 0.066 Uiso 1 1 calc R U . . .
H67B H 1.104285 0.039234 0.585514 0.066 Uiso 1 1 calc R U . . .
H67C H 1.120796 -0.005122 0.625182 0.066 Uiso 1 1 calc R U . . .
C83 C 0.70960(9) 0.25811(11) 0.37012(7) 0.0438(5) Uani 1 1 d . . . . .
C46 C 1.12262(9) 0.16216(10) 0.51285(8) 0.0432(5) Uani 1 1 d . . . . .
H46A H 1.087011 0.141255 0.508309 0.065 Uiso 1 1 calc R U . . .
H46B H 1.140386 0.154594 0.542167 0.065 Uiso 1 1 calc R U . . .
H46C H 1.146492 0.147493 0.492153 0.065 Uiso 1 1 calc R U . . .
C118 C 0.58314(9) 0.11330(11) 0.31752(7) 0.0421(5) Uani 1 1 d . . . . .
H118 H 0.601091 0.108571 0.292511 0.051 Uiso 1 1 calc R U . . .
C140 C 0.21412(8) 0.24695(11) 0.35236(7) 0.0420(5) Uani 1 1 d . . . . .
C37 C 0.98687(9) 0.40723(10) 0.31932(7) 0.0437(5) Uani 1 1 d . . . . .
H37 H 0.975583 0.399093 0.289763 0.052 Uiso 1 1 calc R U . . .
C74 C 0.79830(10) 0.47297(10) 0.53547(8) 0.0488(6) Uani 1 1 d . . . . .
C73 C 0.81763(10) 0.44766(10) 0.57545(8) 0.0463(5) Uani 1 1 d . . . . .
H73 H 0.830394 0.473690 0.598577 0.056 Uiso 1 1 calc R U . . .
C178 C 0.35855(9) 0.43347(10) 0.58664(9) 0.0474(6) Uani 1 1 d . . . . .
H178 H 0.332281 0.460805 0.595465 0.057 Uiso 1 1 calc R U . . .
C162 C 0.25063(10) 0.05736(11) 0.45626(8) 0.0475(6) Uani 1 1 d . . . . .
H162 H 0.244001 0.039100 0.428705 0.057 Uiso 1 1 calc R U . . .
C147 C 0.53806(9) 0.29767(11) 0.18828(7) 0.0453(5) Uani 1 1 d . . . . .
C163 C 0.28489(9) 0.10715(11) 0.46130(8) 0.0453(5) Uani 1 1 d . . . . .
H163 H 0.301843 0.122760 0.437950 0.054 Uiso 1 1 calc R U . . .
C164 C 0.18634(9) -0.02096(10) 0.48187(9) 0.0466(6) Uani 1 1 d . . . . .
C92 C 0.79217(10) 0.21347(12) 0.69622(7) 0.0496(6) Uani 1 1 d . . . . .
C68 C 1.02380(10) -0.01087(12) 0.65650(8) 0.0507(6) Uani 1 1 d . . . . .
H68A H 1.049680 -0.042304 0.667856 0.076 Uiso 1 1 calc R U . . .
H68B H 0.985824 -0.025847 0.655127 0.076 Uiso 1 1 calc R U . . .
H68C H 1.028334 0.024218 0.675423 0.076 Uiso 1 1 calc R U . . .
C179 C 0.40439(8) 0.45664(10) 0.56895(9) 0.0507(6) Uani 1 1 d . . . . .
C117 C 0.59112(11) 0.07114(12) 0.35022(8) 0.0521(6) Uani 1 1 d . . . . .
C137 C 0.37235(11) 0.60599(11) 0.30923(8) 0.0509(6) Uani 1 1 d . . . . .
H13A H 0.407514 0.605713 0.297105 0.076 Uiso 1 1 calc R U . . .
H13B H 0.362926 0.647242 0.316216 0.076 Uiso 1 1 calc R U . . .
H13C H 0.343150 0.589462 0.288165 0.076 Uiso 1 1 calc R U . . .
C138 C 0.42459(10) 0.59214(12) 0.38248(9) 0.0519(6) Uani 1 1 d . . . . .
H13D H 0.428149 0.567554 0.408603 0.078 Uiso 1 1 calc R U . . .
H13E H 0.416365 0.633615 0.389773 0.078 Uiso 1 1 calc R U . . .
H13F H 0.459312 0.590914 0.369758 0.078 Uiso 1 1 calc R U . . .
C47 C 1.07973(11) 0.25128(12) 0.54152(8) 0.0497(6) Uani 1 1 d . . . . .
H47A H 1.076213 0.294999 0.539867 0.075 Uiso 1 1 calc R U . . .
H47B H 1.098617 0.239922 0.569819 0.075 Uiso 1 1 calc R U . . .
H47C H 1.042864 0.233059 0.537313 0.075 Uiso 1 1 calc R U . . .
C69 C 1.02748(10) -0.04833(10) 0.58220(9) 0.0522(6) Uani 1 1 d . . . . .
H69A H 1.037198 -0.038032 0.553680 0.078 Uiso 1 1 calc R U . . .
H69B H 0.988759 -0.061169 0.579621 0.078 Uiso 1 1 calc R U . . .
H69C H 1.051344 -0.080945 0.594499 0.078 Uiso 1 1 calc R U . . .
C39 C 0.99802(11) 0.47773(10) 0.37973(8) 0.0484(6) Uani 1 1 d . . . . .
C139 C 0.32382(10) 0.57325(11) 0.37036(9) 0.0520(6) Uani 1 1 d . . . . .
H13G H 0.292898 0.559041 0.349855 0.078 Uiso 1 1 calc R U . . .
H13H H 0.317733 0.615284 0.377512 0.078 Uiso 1 1 calc R U . . .
H13I H 0.326347 0.548948 0.396593 0.078 Uiso 1 1 calc R U . . .
C38 C 0.98208(11) 0.46394(11) 0.33611(8) 0.0511(6) Uani 1 1 d . . . . .
H38 H 0.967361 0.495046 0.317365 0.061 Uiso 1 1 calc R U . . .
C165 C 0.20730(11) -0.06441(11) 0.45006(9) 0.0526(6) Uani 1 1 d . . . . .
H16A H 0.245716 -0.075286 0.460072 0.079 Uiso 1 1 calc R U . . .
H16B H 0.205361 -0.045318 0.421746 0.079 Uiso 1 1 calc R U . . .
H16C H 0.184309 -0.100577 0.447912 0.079 Uiso 1 1 calc R U . . .
C48 C 1.17032(9) 0.25963(12) 0.51209(8) 0.0507(6) Uani 1 1 d . . . . .
H48A H 1.191886 0.245350 0.489736 0.076 Uiso 1 1 calc R U . . .
H48B H 1.189817 0.249757 0.540491 0.076 Uiso 1 1 calc R U . . .
H48C H 1.165635 0.303165 0.509610 0.076 Uiso 1 1 calc R U . . .
C115 C 0.52942(11) 0.12865(12) 0.39124(8) 0.0547(6) Uani 1 1 d . . . . .
H115 H 0.511580 0.133670 0.416283 0.066 Uiso 1 1 calc R U . . .
C189 C 0.27553(11) 0.19773(13) 0.68828(8) 0.0576(7) Uani 1 1 d . . . . .
C148 C 0.50673(11) 0.35275(12) 0.16952(8) 0.0528(6) Uani 1 1 d . . . . .
H14A H 0.518944 0.362798 0.141756 0.079 Uiso 1 1 calc R U . . .
H14B H 0.514144 0.386606 0.189328 0.079 Uiso 1 1 calc R U . . .
H14C H 0.466974 0.344235 0.165426 0.079 Uiso 1 1 calc R U . . .
C116 C 0.56407(12) 0.08052(13) 0.38687(9) 0.0607(7) Uani 1 1 d . . . . .
H116 H 0.569935 0.052370 0.409734 0.073 Uiso 1 1 calc R U . . .
C166 C 0.18054(11) -0.05565(11) 0.52299(10) 0.0583(7) Uani 1 1 d . . . . .
H16D H 0.158302 -0.091714 0.515929 0.087 Uiso 1 1 calc R U . . .
H16E H 0.162310 -0.030334 0.542558 0.087 Uiso 1 1 calc R U . . .
H16F H 0.217269 -0.067185 0.536912 0.087 Uiso 1 1 calc R U . . .
C50 C 1.09634(11) 0.21549(14) 0.18910(9) 0.0604(7) Uani 1 1 d . . . . .
H50A H 1.081416 0.174660 0.187412 0.091 Uiso 1 1 calc R U . . .
H50B H 1.121812 0.220030 0.215690 0.091 Uiso 1 1 calc R U . . .
H50C H 1.116196 0.223015 0.164293 0.091 Uiso 1 1 calc R U . . .
C25 C 0.83159(13) 0.00746(13) 0.18663(8) 0.0641(7) Uani 1 1 d . . . . .
H25A H 0.870590 0.008267 0.181950 0.096 Uiso 1 1 calc R U . . .
H25B H 0.813472 0.044467 0.175485 0.096 Uiso 1 1 calc R U . . .
H25C H 0.813323 -0.027045 0.171595 0.096 Uiso 1 1 calc R U . . .
C41 C 0.99221(13) 0.54193(12) 0.39570(9) 0.0641(7) Uani 1 1 d . . . . .
C84 C 0.65189(11) 0.28481(15) 0.36393(9) 0.0663(8) Uani 1 1 d . . . . .
H84A H 0.637050 0.283198 0.333397 0.099 Uiso 1 1 calc R U . . .
H84B H 0.653499 0.326595 0.373632 0.099 Uiso 1 1 calc R U . . .
H84C H 0.627847 0.261875 0.380750 0.099 Uiso 1 1 calc R U . . .
C149 C 0.52496(13) 0.24484(13) 0.15694(8) 0.0619(7) Uani 1 1 d . . . . .
H14D H 0.485258 0.236146 0.154071 0.093 Uiso 1 1 calc R U . . .
H14E H 0.545747 0.209391 0.168099 0.093 Uiso 1 1 calc R U . . .
H14F H 0.535549 0.255419 0.128734 0.093 Uiso 1 1 calc R U . . .
C26 C 0.86145(12) -0.05096(12) 0.25240(10) 0.0614(7) Uani 1 1 d . . . . .
H26A H 0.847683 -0.087373 0.237167 0.092 Uiso 1 1 calc R U . . .
H26B H 0.858329 -0.055258 0.283129 0.092 Uiso 1 1 calc R U . . .
H26C H 0.900285 -0.044717 0.248431 0.092 Uiso 1 1 calc R U . . .
C27 C 0.76618(11) -0.00836(15) 0.23958(10) 0.0676(8) Uani 1 1 d . . . . .
H27A H 0.744528 0.027078 0.229586 0.101 Uiso 1 1 calc R U . . .
H27B H 0.762454 -0.015691 0.269927 0.101 Uiso 1 1 calc R U . . .
H27C H 0.752546 -0.043234 0.222426 0.101 Uiso 1 1 calc R U . . .
C51 C 1.01087(12) 0.25332(18) 0.14704(9) 0.0747(10) Uani 1 1 d . . . . .
H51A H 1.030308 0.265614 0.122917 0.112 Uiso 1 1 calc R U . . .
H51B H 0.978199 0.278662 0.147930 0.112 Uiso 1 1 calc R U . . .
H51C H 0.999375 0.211369 0.143283 0.112 Uiso 1 1 calc R U . . .
C167 C 0.12944(10) 0.00378(12) 0.46325(13) 0.0782(11) Uani 1 1 d . . . . .
H16G H 0.133027 0.026472 0.436961 0.117 Uiso 1 1 calc R U . . .
H16H H 0.115422 0.030186 0.484415 0.117 Uiso 1 1 calc R U . . .
H16I H 0.103634 -0.029554 0.456509 0.117 Uiso 1 1 calc R U . . .
C93 C 0.83404(11) 0.20074(18) 0.73484(8) 0.0756(10) Uani 1 1 d . . . . .
H93A H 0.816488 0.205081 0.761155 0.113 Uiso 1 1 calc R U . . .
H93B H 0.864824 0.229112 0.735457 0.113 Uiso 1 1 calc R U . . .
H93C H 0.848007 0.159756 0.732995 0.113 Uiso 1 1 calc R U . . .
C150 C 0.59979(11) 0.31074(17) 0.19248(10) 0.0754(9) Uani 1 1 d . . . . .
H15A H 0.610272 0.321020 0.164184 0.113 Uiso 1 1 calc R U . . .
H15B H 0.620424 0.275212 0.203685 0.113 Uiso 1 1 calc R U . . .
H15C H 0.608431 0.344401 0.212272 0.113 Uiso 1 1 calc R U . . .
C85 C 0.70341(14) 0.19285(14) 0.35461(10) 0.0772(10) Uani 1 1 d . . . . .
H85A H 0.678010 0.171622 0.371248 0.116 Uiso 1 1 calc R U . . .
H85B H 0.739625 0.173141 0.358636 0.116 Uiso 1 1 calc R U . . .
H85C H 0.688662 0.192162 0.324042 0.116 Uiso 1 1 calc R U . . .
C42 C 1.01280(15) 0.55039(14) 0.44222(11) 0.0770(9) Uani 1 1 d . . . . .
H42A H 0.990402 0.526335 0.459691 0.116 Uiso 1 1 calc R U . . .
H42B H 1.009999 0.592801 0.449790 0.116 Uiso 1 1 calc R U . . .
H42C H 1.051498 0.537596 0.447720 0.116 Uiso 1 1 calc R U . . .
C43 C 0.93327(13) 0.56379(16) 0.38493(13) 0.0832(10) Uani 1 1 d . . . . .
H43A H 0.922021 0.560037 0.353907 0.125 Uiso 1 1 calc R U . . .
H43B H 0.930965 0.605893 0.393440 0.125 Uiso 1 1 calc R U . . .
H43C H 0.908704 0.539602 0.400481 0.125 Uiso 1 1 calc R U . . .
C86 C 0.74650(15) 0.2907(2) 0.34276(9) 0.0939(13) Uani 1 1 d . . . . .
H86A H 0.731250 0.287223 0.312399 0.141 Uiso 1 1 calc R U . . .
H86B H 0.783584 0.273030 0.347076 0.141 Uiso 1 1 calc R U . . .
H86C H 0.748681 0.333095 0.350982 0.141 Uiso 1 1 calc R U . . .
C52 C 1.07176(19) 0.32394(14) 0.19053(12) 0.0944(13) Uani 1 1 d . . . . .
H52A H 1.099056 0.328751 0.216055 0.142 Uiso 1 1 calc R U . . .
H52B H 1.041309 0.352258 0.191938 0.142 Uiso 1 1 calc R U . . .
H52C H 1.089347 0.331836 0.164632 0.142 Uiso 1 1 calc R U . . .
C190 C 0.26298(16) 0.26121(17) 0.70022(11) 0.0836(10) Uani 1 1 d . . . . .
H19A H 0.296334 0.285775 0.700401 0.125 Uiso 1 1 calc R U . . .
H19B H 0.250822 0.261757 0.728874 0.125 Uiso 1 1 calc R U . . .
H19C H 0.233606 0.277397 0.679153 0.125 Uiso 1 1 calc R U . . .
C44 C 1.02978(16) 0.58392(14) 0.37110(12) 0.0829(10) Uani 1 1 d . . . . .
H44A H 1.068190 0.570050 0.376231 0.124 Uiso 1 1 calc R U . . .
H44B H 1.027548 0.625117 0.381597 0.124 Uiso 1 1 calc R U . . .
H44C H 1.016955 0.582703 0.340197 0.124 Uiso 1 1 calc R U . . .
C191 C 0.3228(2) 0.1716(2) 0.71844(10) 0.1052(14) Uani 1 1 d . . . . .
H19D H 0.330795 0.130981 0.709009 0.158 Uiso 1 1 calc R U . . .
H19E H 0.312479 0.170033 0.747669 0.158 Uiso 1 1 calc R U . . .
H19F H 0.355673 0.196760 0.718180 0.158 Uiso 1 1 calc R U . . .
C94 C 0.74876(15) 0.1648(3) 0.69393(11) 0.123(2) Uani 1 1 d . . . . .
H94A H 0.765969 0.125921 0.689639 0.185 Uiso 1 1 calc R U . . .
H94B H 0.720030 0.172835 0.669825 0.185 Uiso 1 1 calc R U . . .
H94C H 0.732133 0.164063 0.720829 0.185 Uiso 1 1 calc R U . . .
C192 C 0.22314(19) 0.1598(2) 0.69268(12) 0.1225(19) Uani 1 1 d . . . . .
H19G H 0.192277 0.174426 0.672287 0.184 Uiso 1 1 calc R U . . .
H19H H 0.213638 0.163317 0.722058 0.184 Uiso 1 1 calc R U . . .
H19I H 0.230436 0.117703 0.686469 0.184 Uiso 1 1 calc R U . . .
C95 C 0.7661(3) 0.2730(2) 0.70252(14) 0.181(3) Uani 1 1 d . . . . .
H95A H 0.754859 0.274923 0.731463 0.271 Uiso 1 1 calc R U . . .
H95B H 0.733478 0.278055 0.681095 0.271 Uiso 1 1 calc R U . . .
H95C H 0.792715 0.304987 0.699136 0.271 Uiso 1 1 calc R U . . .
C87 C 0.21401(15) 0.25623(19) 0.40067(13) 0.0461(11) Uani 0.613(4) 1 d . . P A
1
H87A H 0.241927 0.230231 0.416477 0.069 Uiso 0.613(4) 1 calc R U P A 1
H87B H 0.177449 0.246214 0.408558 0.069 Uiso 0.613(4) 1 calc R U P A 1
H87C H 0.222593 0.298184 0.407953 0.069 Uiso 0.613(4) 1 calc R U P A 1
C70 C 0.20185(18) 0.1791(2) 0.34410(17) 0.0634(14) Uani 0.613(4) 1 d . . P A 1
H70A H 0.203718 0.169925 0.313734 0.095 Uiso 0.613(4) 1 calc R U P A 1
H70B H 0.164804 0.169717 0.351261 0.095 Uiso 0.613(4) 1 calc R U P A 1
H70C H 0.229314 0.155068 0.362123 0.095 Uiso 0.613(4) 1 calc R U P A 1
C53 C 0.17082(15) 0.2839(3) 0.32686(16) 0.0635(15) Uani 0.613(4) 1 d . . P A 1
H53A H 0.176734 0.326292 0.334293 0.095 Uiso 0.613(4) 1 calc R U P A 1
H53B H 0.134225 0.271515 0.333407 0.095 Uiso 0.613(4) 1 calc R U P A 1
H53C H 0.173047 0.278275 0.296100 0.095 Uiso 0.613(4) 1 calc R U P A 1
C70A C 0.1774(2) 0.2274(4) 0.3106(2) 0.057(2) Uani 0.387(4) 1 d . . P A 2
H70D H 0.175099 0.260240 0.289698 0.085 Uiso 0.387(4) 1 calc R U P A 2
H70E H 0.140293 0.217533 0.317330 0.085 Uiso 0.387(4) 1 calc R U P A 2
H70F H 0.193781 0.192140 0.298502 0.085 Uiso 0.387(4) 1 calc R U P A 2
C53A C 0.1826(3) 0.3004(3) 0.3719(3) 0.071(3) Uani 0.387(4) 1 d . . P A 2
H53D H 0.203884 0.313925 0.398746 0.106 Uiso 0.387(4) 1 calc R U P A 2
H53E H 0.146033 0.286634 0.377704 0.106 Uiso 0.387(4) 1 calc R U P A 2
H53F H 0.178225 0.333612 0.351302 0.106 Uiso 0.387(4) 1 calc R U P A 2
C87A C 0.2192(3) 0.1982(4) 0.3845(2) 0.062(2) Uani 0.387(4) 1 d . . P A 2
H87D H 0.236894 0.163381 0.372837 0.092 Uiso 0.387(4) 1 calc R U P A 2
H87E H 0.182338 0.186861 0.391114 0.092 Uiso 0.387(4) 1 calc R U P A 2
H87F H 0.241706 0.211841 0.410776 0.092 Uiso 0.387(4) 1 calc R U P A 2
C88 C 0.8087(3) 0.5415(3) 0.5242(2) 0.0464(14) Uani 0.540(5) 1 d . . P B 1
C89 C 0.7519(6) 0.5629(6) 0.5041(5) 0.123(8) Uani 0.540(5) 1 d . . P B 1
H89A H 0.741553 0.541850 0.476822 0.184 Uiso 0.540(5) 1 calc R U P B 1
H89B H 0.753135 0.606095 0.498818 0.184 Uiso 0.540(5) 1 calc R U P B 1
H89C H 0.724597 0.554372 0.523733 0.184 Uiso 0.540(5) 1 calc R U P B 1
C90 C 0.8280(3) 0.5777(3) 0.5656(2) 0.0554(16) Uani 0.540(5) 1 d . . P B 1
H90A H 0.800997 0.573102 0.586072 0.083 Uiso 0.540(5) 1 calc R U P B 1
H90B H 0.831128 0.620207 0.558301 0.083 Uiso 0.540(5) 1 calc R U P B 1
H90C H 0.864078 0.562832 0.578610 0.083 Uiso 0.540(5) 1 calc R U P B 1
C91 C 0.8504(2) 0.5509(2) 0.49289(16) 0.0536(13) Uani 0.540(5) 1 d . . P B 1
H91A H 0.886213 0.534258 0.505024 0.080 Uiso 0.540(5) 1 calc R U P B 1
H91B H 0.854455 0.593908 0.487672 0.080 Uiso 0.540(5) 1 calc R U P B 1
H91C H 0.837650 0.530694 0.465692 0.080 Uiso 0.540(5) 1 calc R U P B 1
C103 C 0.59743(8) 0.23079(11) 0.51806(8) 0.0419(5) Uani 1 1 d . . . . .
C120 C 0.62801(12) 0.01622(13) 0.34753(10) 0.0680(8) Uani 1 1 d D . . . .
C106 C 0.59925(13) 0.26019(16) 0.47447(11) 0.0481(9) Uani 0.761(4) 1 d . . P C
1
H10A H 0.572605 0.240489 0.452940 0.072 Uiso 0.761(4) 1 calc R U P C 1
H10B H 0.636518 0.256307 0.466131 0.072 Uiso 0.761(4) 1 calc R U P C 1
H10C H 0.589789 0.302729 0.476250 0.072 Uiso 0.761(4) 1 calc R U P C 1
C119 C 0.64040(12) 0.2614(2) 0.55115(12) 0.0616(12) Uani 0.761(4) 1 d . . P C 1
H11A H 0.631052 0.303928 0.553379 0.092 Uiso 0.761(4) 1 calc R U P C 1
H11B H 0.677187 0.257661 0.541893 0.092 Uiso 0.761(4) 1 calc R U P C 1
H11C H 0.640316 0.242184 0.579263 0.092 Uiso 0.761(4) 1 calc R U P C 1
C105 C 0.61459(13) 0.16506(16) 0.51403(13) 0.0561(10) Uani 0.761(4) 1 d . . P C
1
H10D H 0.616555 0.145559 0.542205 0.084 Uiso 0.761(4) 1 calc R U P C 1
H10E H 0.650917 0.163244 0.503752 0.084 Uiso 0.761(4) 1 calc R U P C 1
H10F H 0.587273 0.144407 0.493557 0.084 Uiso 0.761(4) 1 calc R U P C 1
C122 C 0.5989(3) -0.0377(3) 0.3548(3) 0.073(2) Uani 0.615(6) 1 d D . P D 1
H12A H 0.584546 -0.035254 0.382559 0.110 Uiso 0.615(6) 1 calc R U P D 1
H12B H 0.624111 -0.071934 0.354881 0.110 Uiso 0.615(6) 1 calc R U P D 1
H12C H 0.568083 -0.042900 0.331785 0.110 Uiso 0.615(6) 1 calc R U P D 1
C121 C 0.6582(2) 0.0180(2) 0.30783(19) 0.0681(17) Uani 0.615(6) 1 d D . P D 1
H12D H 0.631267 0.015987 0.281894 0.102 Uiso 0.615(6) 1 calc R U P D 1
H12E H 0.683556 -0.016134 0.308356 0.102 Uiso 0.615(6) 1 calc R U P D 1
H12F H 0.679284 0.055435 0.307689 0.102 Uiso 0.615(6) 1 calc R U P D 1
C123 C 0.6794(2) 0.0245(2) 0.3871(2) 0.0728(18) Uani 0.615(6) 1 d D . P D 1
H12G H 0.699044 0.061987 0.383053 0.109 Uiso 0.615(6) 1 calc R U P D 1
H12H H 0.705080 -0.009283 0.386949 0.109 Uiso 0.615(6) 1 calc R U P D 1
H12I H 0.664459 0.025666 0.414721 0.109 Uiso 0.615(6) 1 calc R U P D 1
C90A C 0.7442(2) 0.5613(2) 0.5642(2) 0.0492(15) Uani 0.460(5) 1 d . . P B 2
H90D H 0.708312 0.542625 0.554966 0.074 Uiso 0.460(5) 1 calc R U P B 2
H90E H 0.740466 0.604985 0.562636 0.074 Uiso 0.460(5) 1 calc R U P B 2
H90F H 0.757169 0.549382 0.593835 0.074 Uiso 0.460(5) 1 calc R U P B 2
C91A C 0.8418(3) 0.5689(3) 0.5483(3) 0.0517(17) Uani 0.460(5) 1 d . . P B 2
H91D H 0.854431 0.557612 0.578168 0.078 Uiso 0.460(5) 1 calc R U P B 2
H91E H 0.838376 0.612622 0.546266 0.078 Uiso 0.460(5) 1 calc R U P B 2
H91F H 0.868738 0.555078 0.529723 0.078 Uiso 0.460(5) 1 calc R U P B 2
C89A C 0.7651(6) 0.5646(7) 0.4915(4) 0.065(3) Uani 0.460(5) 1 d . . P B 2
H89D H 0.789520 0.552415 0.470419 0.098 Uiso 0.460(5) 1 calc R U P B 2
H89E H 0.763658 0.608395 0.492822 0.098 Uiso 0.460(5) 1 calc R U P B 2
H89F H 0.727846 0.548795 0.482760 0.098 Uiso 0.460(5) 1 calc R U P B 2
C88A C 0.7866(3) 0.5405(3) 0.5342(2) 0.0380(14) Uani 0.460(5) 1 d . . P B 2
C141 C 0.6127(5) -0.0387(6) 0.3756(4) 0.064(3) Uani 0.385(6) 1 d D . P D 2
H14G H 0.627197 -0.031812 0.405832 0.096 Uiso 0.385(6) 1 calc R U P D 2
H14H H 0.628955 -0.075421 0.365475 0.096 Uiso 0.385(6) 1 calc R U P D 2
H14I H 0.572381 -0.043031 0.373017 0.096 Uiso 0.385(6) 1 calc R U P D 2
C1A C 0.6035(4) -0.0186(4) 0.3000(2) 0.074(3) Uani 0.385(6) 1 d D . P D 2
H1AA H 0.563848 -0.026325 0.299288 0.112 Uiso 0.385(6) 1 calc R U P D 2
H1AB H 0.623063 -0.056697 0.297825 0.112 Uiso 0.385(6) 1 calc R U P D 2
H1AC H 0.609758 0.007239 0.275791 0.112 Uiso 0.385(6) 1 calc R U P D 2
C1B C 0.6834(3) 0.0259(4) 0.3491(4) 0.072(3) Uani 0.385(6) 1 d D . P D 2
H1BA H 0.697184 0.045978 0.376127 0.108 Uiso 0.385(6) 1 calc R U P D 2
H1BB H 0.690463 0.051304 0.324801 0.108 Uiso 0.385(6) 1 calc R U P D 2
H1BC H 0.702488 -0.012506 0.347363 0.108 Uiso 0.385(6) 1 calc R U P D 2
C142 C 0.6215(4) 0.2896(5) 0.5047(4) 0.052(3) Uani 0.239(4) 1 d . . P C 2
H14J H 0.595707 0.308284 0.482096 0.078 Uiso 0.239(4) 1 calc R U P C 2
H14K H 0.656822 0.282026 0.493897 0.078 Uiso 0.239(4) 1 calc R U P C 2
H14L H 0.627365 0.316427 0.529655 0.078 Uiso 0.239(4) 1 calc R U P C 2
C1C C 0.6345(4) 0.2017(7) 0.5552(4) 0.065(4) Uani 0.239(4) 1 d . . P C 2
H1CA H 0.638580 0.228871 0.580023 0.098 Uiso 0.239(4) 1 calc R U P C 2
H1CB H 0.670976 0.193636 0.546378 0.098 Uiso 0.239(4) 1 calc R U P C 2
H1CC H 0.617850 0.164020 0.563181 0.098 Uiso 0.239(4) 1 calc R U P C 2
C1D C 0.5893(4) 0.1880(6) 0.4787(4) 0.059(3) Uani 0.239(4) 1 d . . P C 2
H1DA H 0.572702 0.150393 0.486989 0.089 Uiso 0.239(4) 1 calc R U P C 2
H1DB H 0.625196 0.179652 0.469006 0.089 Uiso 0.239(4) 1 calc R U P C 2
H1DC H 0.564817 0.206915 0.455376 0.089 Uiso 0.239(4) 1 calc R U P C 2
C2 C 0.4111(8) 0.5231(9) 0.5530(4) 0.032(2) Uani 0.313(8) 1 d . . P E 1
C28 C 0.4666(10) 0.5470(12) 0.5628(9) 0.065(4) Uani 0.313(8) 1 d . . P E 1
H28A H 0.491632 0.525719 0.545896 0.098 Uiso 0.313(8) 1 calc R U P E 1
H28B H 0.479201 0.541750 0.593539 0.098 Uiso 0.313(8) 1 calc R U P E 1
H28C H 0.466482 0.589798 0.555673 0.098 Uiso 0.313(8) 1 calc R U P E 1
C4 C 0.3897(5) 0.5307(4) 0.5055(3) 0.066(3) Uani 0.313(8) 1 d . . P E 1
H4A H 0.399422 0.570690 0.495960 0.098 Uiso 0.313(8) 1 calc R U P E 1
H4B H 0.349427 0.525952 0.501331 0.098 Uiso 0.313(8) 1 calc R U P E 1
H4C H 0.406544 0.500267 0.488699 0.098 Uiso 0.313(8) 1 calc R U P E 1
C11 C 0.3745(6) 0.5609(5) 0.5797(5) 0.083(5) Uani 0.313(8) 1 d . . P E 1
H11D H 0.383866 0.551521 0.610276 0.125 Uiso 0.313(8) 1 calc R U P E 1
H11E H 0.335487 0.551532 0.570715 0.125 Uiso 0.313(8) 1 calc R U P E 1
H11F H 0.381005 0.603591 0.574941 0.125 Uiso 0.313(8) 1 calc R U P E 1
C11A C 0.4153(2) 0.5522(2) 0.6137(3) 0.123(3) Uani 0.687(8) 1 d . . P E 2
H11G H 0.418756 0.595819 0.611733 0.184 Uiso 0.687(8) 1 calc R U P E 2
H11H H 0.448307 0.535781 0.630747 0.184 Uiso 0.687(8) 1 calc R U P E 2
H11I H 0.382519 0.542230 0.627445 0.184 Uiso 0.687(8) 1 calc R U P E 2
C2A C 0.4095(4) 0.5253(4) 0.5687(3) 0.074(3) Uani 0.687(8) 1 d . . P E 2
C4A C 0.35938(19) 0.5515(2) 0.5413(3) 0.110(4) Uani 0.687(8) 1 d . . P E 2
H4AA H 0.325830 0.540959 0.553911 0.164 Uiso 0.687(8) 1 calc R U P E 2
H4AB H 0.357041 0.535272 0.512090 0.164 Uiso 0.687(8) 1 calc R U P E 2
H4AC H 0.362911 0.595231 0.540320 0.164 Uiso 0.687(8) 1 calc R U P E 2
C28A C 0.4624(5) 0.5415(5) 0.5465(5) 0.111(6) Uani 0.687(8) 1 d . . P E 2
H28D H 0.462826 0.584662 0.540737 0.166 Uiso 0.687(8) 1 calc R U P E 2
H28E H 0.461364 0.519471 0.519331 0.166 Uiso 0.687(8) 1 calc R U P E 2
H28F H 0.495782 0.530412 0.565605 0.166 Uiso 0.687(8) 1 calc R U P E 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
N53 C5 1.413(2) . ?
N53 C54 1.398(2) . ?
N53 C61 1.411(2) . ?
N4 C5 1.310(2) . ?
N4 C3 1.360(2) . ?
N70 C78 1.395(2) . ?
N70 C55 1.423(3) . ?
N70 C71 1.401(2) . ?
N2 C3 1.361(2) . ?
N2 C1 1.309(2) . ?
N11 C1 1.416(2) . ?
N11 C19 1.396(2) . ?
N11 C12 1.403(3) . ?
N151 C159 1.388(3) . ?
N151 C102 1.415(2) . ?
N151 C152 1.406(3) . ?
N105 C96 1.316(3) . ?
N105 C104 1.356(3) . ?
N123 C124 1.396(2) . ?
N123 C113 1.424(2) . ?
N123 C131 1.396(3) . ?
N168 C158 1.424(2) . ?
N168 C169 1.394(3) . ?
N168 C176 1.395(2) . ?
N28 C29 1.398(3) . ?
N28 C18 1.415(3) . ?
N28 C36 1.402(3) . ?
N103 C102 1.312(3) . ?
N103 C104 1.355(3) . ?
N106 C114 1.400(3) . ?
N106 C96 1.405(3) . ?
N106 C107 1.412(3) . ?
C5 C6 1.415(3) . ?
C78 C77 1.409(3) . ?
C78 C79 1.391(3) . ?
C54 C55 1.410(3) . ?
C54 C59 1.405(3) . ?
C3 C8 1.420(3) . ?
C61 C65 1.395(3) . ?
C61 C60 1.392(3) . ?
C129 C124 1.403(3) . ?
C129 C130 1.442(3) . ?
C129 C128 1.391(3) . ?
C1 C10 1.414(3) . ?
C8 C7 1.412(3) . ?
C8 C9 1.404(3) . ?
C55 C56 1.384(3) . ?
C77 C82 1.391(3) . ?
C77 C76 1.447(3) . ?
C34 C29 1.407(3) . ?
C34 C33 1.392(3) . ?
C34 C35 1.442(3) . ?
C159 C158 1.398(3) . ?
C159 C154 1.410(3) . ?
C29 C30 1.387(3) . ?
C124 C125 1.388(3) . ?
C79 C80 1.385(3) . ?
C33 C32 1.389(3) . ?
C99 C100 1.408(3) . ?
C99 C104 1.424(3) . ?
C99 C98 1.411(3) . ?
C6 C7 1.360(3) . ?
C64 C65 1.382(3) . ?
C64 C63 1.402(3) . ?
C71 C76 1.402(3) . ?
C71 C72 1.384(3) . ?
C171 C170 1.447(3) . ?
C171 C176 1.403(3) . ?
C171 C172 1.396(3) . ?
C82 C81 1.394(3) . ?
C19 C14 1.407(3) . ?
C19 C18 1.399(3) . ?
C35 C36 1.400(3) . ?
C35 C40 1.394(3) . ?
C109 C114 1.410(3) . ?
C109 C110 1.387(3) . ?
C109 C108 1.447(3) . ?
C113 C114 1.395(3) . ?
C113 C112 1.393(3) . ?
C158 C157 1.380(3) . ?
C76 C75 1.397(3) . ?
C111 C112 1.404(3) . ?
C111 C110 1.386(3) . ?
C111 C147 1.529(3) . ?
C10 C9 1.364(3) . ?
C80 C81 1.409(3) . ?
C59 C60 1.451(3) . ?
C59 C58 1.393(3) . ?
C12 C13 1.403(3) . ?
C12 C23 1.387(3) . ?
C130 C131 1.404(3) . ?
C130 C135 1.397(3) . ?
C102 C101 1.411(3) . ?
C63 C62 1.386(3) . ?
C63 C66 1.535(3) . ?
C13 C14 1.445(3) . ?
C13 C20 1.392(3) . ?
C56 C57 1.404(3) . ?
C134 C135 1.383(3) . ?
C134 C133 1.408(3) . ?
C134 C136 1.542(3) . ?
C131 C132 1.391(3) . ?
C14 C15 1.389(3) . ?
C169 C170 1.402(3) . ?
C169 C177 1.386(3) . ?
C31 C30 1.381(3) . ?
C31 C32 1.408(3) . ?
C153 C154 1.440(3) . ?
C153 C160 1.398(3) . ?
C153 C152 1.397(3) . ?
C60 C62 1.401(3) . ?
C101 C100 1.361(3) . ?
C18 C17 1.396(3) . ?
C174 C175 1.387(3) . ?
C174 C173 1.407(3) . ?
C96 C97 1.411(3) . ?
C170 C180 1.397(3) . ?
C22 C21 1.409(3) . ?
C22 C23 1.389(3) . ?
C154 C155 1.390(3) . ?
C21 C20 1.385(3) . ?
C21 C24 1.537(3) . ?
C81 C83 1.536(3) . ?
C176 C175 1.390(3) . ?
C160 C161 1.381(3) . ?
C72 C73 1.389(3) . ?
C133 C132 1.382(3) . ?
C98 C97 1.358(3) . ?
C36 C37 1.384(3) . ?
C45 C32 1.533(3) . ?
C45 C46 1.523(3) . ?
C45 C47 1.529(3) . ?
C45 C48 1.538(3) . ?
C16 C17 1.400(3) . ?
C16 C15 1.387(3) . ?
C16 C49 1.530(3) . ?
C66 C67 1.543(3) . ?
C66 C68 1.520(3) . ?
C66 C69 1.533(3) . ?
C152 C163 1.381(3) . ?
C173 C172 1.390(3) . ?
C173 C103 1.536(3) . ?
C58 C57 1.394(3) . ?
C125 C126 1.389(3) . ?
C155 C156 1.377(3) . ?
C180 C179 1.388(3) . ?
C57 C92 1.540(3) . ?
C128 C127 1.390(3) . ?
C108 C107 1.395(3) . ?
C108 C118 1.397(3) . ?
C126 C127 1.400(3) . ?
C161 C162 1.404(3) . ?
C161 C164 1.532(3) . ?
C107 C115 1.380(3) . ?
C157 C156 1.407(3) . ?
C136 C137 1.535(3) . ?
C136 C138 1.527(3) . ?
C136 C139 1.532(3) . ?
C156 C189 1.528(3) . ?
C75 C74 1.383(3) . ?
C177 C178 1.381(3) . ?
C49 C50 1.517(3) . ?
C49 C51 1.521(4) . ?
C49 C52 1.526(4) . ?
C24 C25 1.522(4) . ?
C24 C26 1.514(4) . ?
C24 C27 1.541(4) . ?
C127 C140 1.535(3) . ?
C40 C39 1.384(3) . ?
C83 C84 1.518(3) . ?
C83 C85 1.537(4) . ?
C83 C86 1.505(4) . ?
C118 C117 1.387(3) . ?
C140 C87 1.528(4) . ?
C140 C70 1.558(5) . ?
C140 C53 1.491(5) . ?
C140 C70A 1.551(7) . ?
C140 C53A 1.583(7) . ?
C140 C87A 1.477(8) . ?
C37 C38 1.381(3) . ?
C74 C73 1.401(3) . ?
C74 C88 1.596(7) . ?
C74 C88A 1.534(7) . ?
C178 C179 1.407(3) . ?
C162 C163 1.387(3) . ?
C147 C148 1.525(3) . ?
C147 C149 1.542(4) . ?
C147 C150 1.522(4) . ?
C164 C165 1.524(4) . ?
C164 C166 1.525(4) . ?
C164 C167 1.538(3) . ?
C92 C93 1.509(4) . ?
C92 C94 1.512(5) . ?
C92 C95 1.497(5) . ?
C179 C2 1.58(2) . ?
C179 C2A 1.538(10) . ?
C117 C116 1.409(4) . ?
C117 C120 1.529(3) . ?
C39 C38 1.407(3) . ?
C39 C41 1.530(3) . ?
C115 C116 1.384(4) . ?
C189 C190 1.506(5) . ?
C189 C191 1.512(5) . ?
C189 C192 1.552(4) . ?
C41 C42 1.493(4) . ?
C41 C43 1.515(4) . ?
C41 C44 1.577(5) . ?
C88 C89 1.523(15) . ?
C88 C90 1.551(9) . ?
C88 C91 1.515(8) . ?
C103 C106 1.521(4) . ?
C103 C119 1.539(4) . ?
C103 C105 1.535(4) . ?
C103 C142 1.516(10) . ?
C103 C1C 1.527(12) . ?
C103 C1D 1.552(12) . ?
C120 C122 1.429(8) . ?
C120 C121 1.523(5) . ?
C120 C123 1.659(6) . ?
C120 C141 1.581(11) . ?
C120 C1A 1.719(8) . ?
C120 C1B 1.363(7) . ?
C90A C88A 1.550(9) . ?
C91A C88A 1.504(10) . ?
C89A C88A 1.477(14) . ?
C2 C28 1.45(3) . ?
C2 C4 1.522(17) . ?
C2 C11 1.546(18) . ?
C11A C2A 1.522(11) . ?
C2A C4A 1.520(12) . ?
C2A C28A 1.581(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C54 N53 C5 127.74(15) . . ?
C54 N53 C61 107.90(15) . . ?
C61 N53 C5 123.17(15) . . ?
C5 N4 C3 117.05(16) . . ?
C78 N70 C55 127.50(16) . . ?
C78 N70 C71 107.74(16) . . ?
C71 N70 C55 124.45(16) . . ?
C1 N2 C3 116.73(16) . . ?
C19 N11 C1 125.25(17) . . ?
C19 N11 C12 108.18(16) . . ?
C12 N11 C1 125.72(16) . . ?
C159 N151 C102 126.17(17) . . ?
C159 N151 C152 108.43(16) . . ?
C152 N151 C102 124.02(17) . . ?
C96 N105 C104 117.07(18) . . ?
C124 N123 C113 124.92(17) . . ?
C124 N123 C131 108.13(15) . . ?
C131 N123 C113 126.95(16) . . ?
C169 N168 C158 126.20(16) . . ?
C169 N168 C176 108.24(15) . . ?
C176 N168 C158 125.31(17) . . ?
C29 N28 C18 124.64(17) . . ?
C29 N28 C36 108.09(16) . . ?
C36 N28 C18 127.19(17) . . ?
C102 N103 C104 116.77(17) . . ?
C114 N106 C96 125.54(18) . . ?
C114 N106 C107 108.01(17) . . ?
C96 N106 C107 125.84(18) . . ?
N53 C5 C6 119.51(17) . . ?
N4 C5 N53 115.24(16) . . ?
N4 C5 C6 125.23(17) . . ?
N70 C78 C77 109.42(17) . . ?
C79 C78 N70 130.00(19) . . ?
C79 C78 C77 120.57(18) . . ?
N53 C54 C55 130.94(18) . . ?
N53 C54 C59 108.92(16) . . ?
C59 C54 C55 119.91(17) . . ?
N4 C3 N2 115.23(16) . . ?
N4 C3 C8 122.18(17) . . ?
N2 C3 C8 122.58(17) . . ?
C65 C61 N53 129.04(18) . . ?
C60 C61 N53 109.05(16) . . ?
C60 C61 C65 121.88(18) . . ?
C124 C129 C130 106.81(16) . . ?
C128 C129 C124 120.02(18) . . ?
C128 C129 C130 133.11(18) . . ?
N2 C1 N11 116.66(17) . . ?
N2 C1 C10 124.96(18) . . ?
C10 C1 N11 118.37(17) . . ?
C7 C8 C3 117.74(18) . . ?
C9 C8 C3 117.71(18) . . ?
C9 C8 C7 124.53(18) . . ?
C54 C55 N70 123.10(17) . . ?
C56 C55 N70 119.55(17) . . ?
C56 C55 C54 117.34(18) . . ?
C78 C77 C76 106.54(18) . . ?
C82 C77 C78 120.19(19) . . ?
C82 C77 C76 133.3(2) . . ?
C29 C34 C35 106.69(17) . . ?
C33 C34 C29 119.59(18) . . ?
C33 C34 C35 133.70(19) . . ?
N151 C159 C158 131.10(17) . . ?
N151 C159 C154 108.71(17) . . ?
C158 C159 C154 119.94(18) . . ?
N28 C29 C34 108.99(17) . . ?
C30 C29 N28 129.85(19) . . ?
C30 C29 C34 121.15(19) . . ?
N123 C124 C129 109.10(17) . . ?
C125 C124 N123 129.70(18) . . ?
C125 C124 C129 121.11(17) . . ?
C80 C79 C78 117.9(2) . . ?
C32 C33 C34 120.59(19) . . ?
C100 C99 C104 117.81(18) . . ?
C100 C99 C98 124.59(19) . . ?
C98 C99 C104 117.60(18) . . ?
C7 C6 C5 117.63(18) . . ?
C65 C64 C63 123.69(18) . . ?
C6 C7 C8 119.58(18) . . ?
N70 C71 C76 109.28(17) . . ?
C72 C71 N70 129.41(19) . . ?
C72 C71 C76 121.25(19) . . ?
C176 C171 C170 106.67(16) . . ?
C172 C171 C170 133.72(19) . . ?
C172 C171 C176 119.58(19) . . ?
C64 C65 C61 116.50(18) . . ?
C77 C82 C81 120.5(2) . . ?
N11 C19 C14 108.95(17) . . ?
N11 C19 C18 131.00(18) . . ?
C18 C19 C14 119.88(18) . . ?
C36 C35 C34 107.44(18) . . ?
C40 C35 C34 132.9(2) . . ?
C40 C35 C36 119.64(19) . . ?
C114 C109 C108 106.92(18) . . ?
C110 C109 C114 120.13(19) . . ?
C110 C109 C108 132.93(19) . . ?
C114 C113 N123 122.63(18) . . ?
C112 C113 N123 119.44(18) . . ?
C112 C113 C114 117.87(17) . . ?
C159 C158 N168 121.90(17) . . ?
C157 C158 N168 120.23(18) . . ?
C157 C158 C159 117.84(18) . . ?
C71 C76 C77 107.01(18) . . ?
C75 C76 C77 133.1(2) . . ?
C75 C76 C71 119.85(19) . . ?
C112 C111 C147 121.98(19) . . ?
C110 C111 C112 118.13(19) . . ?
C110 C111 C147 119.82(18) . . ?
C9 C10 C1 117.96(18) . . ?
C79 C80 C81 123.1(2) . . ?
C54 C59 C60 106.96(17) . . ?
C58 C59 C54 120.91(18) . . ?
C58 C59 C60 132.13(19) . . ?
C13 C12 N11 108.81(17) . . ?
C23 C12 N11 130.12(19) . . ?
C23 C12 C13 121.05(19) . . ?
C131 C130 C129 107.07(17) . . ?
C135 C130 C129 133.05(17) . . ?
C135 C130 C131 119.87(18) . . ?
N103 C102 N151 116.24(18) . . ?
N103 C102 C101 125.11(18) . . ?
C101 C102 N151 118.64(17) . . ?
N106 C114 C109 108.74(18) . . ?
C113 C114 N106 130.84(18) . . ?
C113 C114 C109 120.07(18) . . ?
C64 C63 C66 118.70(18) . . ?
C62 C63 C64 118.23(18) . . ?
C62 C63 C66 123.07(19) . . ?
C113 C112 C111 122.62(19) . . ?
C12 C13 C14 107.11(18) . . ?
C20 C13 C12 120.02(19) . . ?
C20 C13 C14 132.87(19) . . ?
C55 C56 C57 123.60(18) . . ?
C135 C134 C133 118.14(19) . . ?
C135 C134 C136 122.59(18) . . ?
C133 C134 C136 119.26(19) . . ?
N123 C131 C130 108.85(17) . . ?
C132 C131 N123 130.13(18) . . ?
C132 C131 C130 120.99(19) . . ?
C19 C14 C13 106.90(17) . . ?
C15 C14 C19 120.25(19) . . ?
C15 C14 C13 132.9(2) . . ?
N168 C169 C170 108.99(17) . . ?
C177 C169 N168 129.79(18) . . ?
C177 C169 C170 121.16(19) . . ?
C30 C31 C32 123.07(19) . . ?
C160 C153 C154 132.89(19) . . ?
C152 C153 C154 107.30(17) . . ?
C152 C153 C160 119.80(19) . . ?
C61 C60 C59 107.14(17) . . ?
C61 C60 C62 119.80(18) . . ?
C62 C60 C59 133.06(19) . . ?
C100 C101 C102 118.05(18) . . ?
C19 C18 N28 122.15(18) . . ?
C17 C18 N28 120.01(18) . . ?
C17 C18 C19 117.76(19) . . ?
C134 C135 C130 120.34(18) . . ?
C10 C9 C8 119.32(18) . . ?
C175 C174 C173 122.8(2) . . ?
N105 C96 N106 116.33(19) . . ?
N105 C96 C97 124.59(19) . . ?
N106 C96 C97 119.08(18) . . ?
C169 C170 C171 106.99(18) . . ?
C180 C170 C171 133.08(19) . . ?
C180 C170 C169 119.89(19) . . ?
C23 C22 C21 122.94(19) . . ?
C159 C154 C153 106.91(17) . . ?
C155 C154 C159 120.14(19) . . ?
C155 C154 C153 132.94(18) . . ?
C22 C21 C24 120.7(2) . . ?
C20 C21 C22 118.00(19) . . ?
C20 C21 C24 121.1(2) . . ?
C82 C81 C80 117.73(19) . . ?
C82 C81 C83 119.9(2) . . ?
C80 C81 C83 122.4(2) . . ?
N168 C176 C171 109.07(17) . . ?
C175 C176 N168 129.57(18) . . ?
C175 C176 C171 121.34(17) . . ?
C101 C100 C99 119.06(19) . . ?
C111 C110 C109 120.69(18) . . ?
C161 C160 C153 120.1(2) . . ?
C31 C30 C29 117.68(19) . . ?
C12 C23 C22 117.5(2) . . ?
C71 C72 C73 117.4(2) . . ?
N105 C104 C99 122.25(18) . . ?
N103 C104 N105 115.37(18) . . ?
N103 C104 C99 122.38(18) . . ?
C132 C133 C134 123.11(19) . . ?
C97 C98 C99 119.28(19) . . ?
C174 C175 C176 117.58(19) . . ?
C98 C97 C96 118.22(18) . . ?
C35 C36 N28 108.74(17) . . ?
C37 C36 N28 129.7(2) . . ?
C37 C36 C35 121.4(2) . . ?
C63 C62 C60 119.91(19) . . ?
C32 C45 C48 109.08(17) . . ?
C46 C45 C32 112.53(18) . . ?
C46 C45 C47 107.88(18) . . ?
C46 C45 C48 107.45(18) . . ?
C47 C45 C32 110.36(17) . . ?
C47 C45 C48 109.5(2) . . ?
C33 C32 C31 117.85(18) . . ?
C33 C32 C45 119.71(18) . . ?
C31 C32 C45 122.39(18) . . ?
C17 C16 C49 121.6(2) . . ?
C15 C16 C17 117.85(19) . . ?
C15 C16 C49 120.4(2) . . ?
C63 C66 C67 108.45(18) . . ?
C68 C66 C63 112.07(18) . . ?
C68 C66 C67 108.60(18) . . ?
C68 C66 C69 108.9(2) . . ?
C69 C66 C63 109.81(17) . . ?
C69 C66 C67 108.91(19) . . ?
C153 C152 N151 108.58(17) . . ?
C163 C152 N151 129.91(19) . . ?
C163 C152 C153 121.47(19) . . ?
C174 C173 C103 121.92(19) . . ?
C172 C173 C174 118.15(18) . . ?
C172 C173 C103 119.91(19) . . ?
C173 C172 C171 120.49(19) . . ?
C133 C132 C131 117.54(18) . . ?
C59 C58 C57 120.0(2) . . ?
C124 C125 C126 117.37(19) . . ?
C156 C155 C154 120.35(19) . . ?
C18 C17 C16 122.9(2) . . ?
C179 C180 C170 120.1(2) . . ?
C21 C20 C13 120.4(2) . . ?
C56 C57 C92 121.09(19) . . ?
C58 C57 C56 117.97(19) . . ?
C58 C57 C92 120.8(2) . . ?
C127 C128 C129 120.17(18) . . ?
C107 C108 C109 107.44(18) . . ?
C107 C108 C118 119.7(2) . . ?
C118 C108 C109 132.9(2) . . ?
C125 C126 C127 123.1(2) . . ?
C160 C161 C162 118.41(19) . . ?
C160 C161 C164 121.5(2) . . ?
C162 C161 C164 120.0(2) . . ?
C108 C107 N106 108.79(18) . . ?
C115 C107 N106 129.4(2) . . ?
C115 C107 C108 121.8(2) . . ?
C158 C157 C156 122.8(2) . . ?
C137 C136 C134 109.01(19) . . ?
C138 C136 C134 109.66(18) . . ?
C138 C136 C137 109.51(19) . . ?
C138 C136 C139 107.9(2) . . ?
C139 C136 C134 112.51(18) . . ?
C139 C136 C137 108.2(2) . . ?
C155 C156 C157 118.38(19) . . ?
C155 C156 C189 122.4(2) . . ?
C157 C156 C189 119.1(2) . . ?
C74 C75 C76 120.1(2) . . ?
C16 C15 C14 120.8(2) . . ?
C178 C177 C169 117.6(2) . . ?
C50 C49 C16 109.05(19) . . ?
C50 C49 C51 108.8(2) . . ?
C50 C49 C52 110.1(3) . . ?
C51 C49 C16 110.2(2) . . ?
C51 C49 C52 107.4(3) . . ?
C52 C49 C16 111.2(2) . . ?
C21 C24 C27 110.8(2) . . ?
C25 C24 C21 111.7(2) . . ?
C25 C24 C27 107.2(2) . . ?
C26 C24 C21 108.78(18) . . ?
C26 C24 C25 108.9(2) . . ?
C26 C24 C27 109.5(2) . . ?
C128 C127 C126 118.22(18) . . ?
C128 C127 C140 120.24(19) . . ?
C126 C127 C140 121.5(2) . . ?
C39 C40 C35 120.4(2) . . ?
C81 C83 C85 112.1(2) . . ?
C84 C83 C81 109.46(19) . . ?
C84 C83 C85 106.2(2) . . ?
C86 C83 C81 110.06(19) . . ?
C86 C83 C84 110.4(3) . . ?
C86 C83 C85 108.7(3) . . ?
C117 C118 C108 120.3(2) . . ?
C127 C140 C70 112.0(2) . . ?
C127 C140 C70A 108.6(3) . . ?
C127 C140 C53A 113.2(3) . . ?
C87 C140 C127 108.2(2) . . ?
C87 C140 C70 105.8(3) . . ?
C53 C140 C127 109.3(2) . . ?
C53 C140 C87 111.5(3) . . ?
C53 C140 C70 109.9(3) . . ?
C70A C140 C53A 106.3(5) . . ?
C87A C140 C127 110.6(3) . . ?
C87A C140 C70A 110.9(5) . . ?
C87A C140 C53A 107.2(5) . . ?
C38 C37 C36 117.5(2) . . ?
C75 C74 C73 118.3(2) . . ?
C75 C74 C88 117.8(3) . . ?
C75 C74 C88A 122.7(3) . . ?
C73 C74 C88 122.6(3) . . ?
C73 C74 C88A 117.3(3) . . ?
C72 C73 C74 123.0(2) . . ?
C177 C178 C179 123.1(2) . . ?
C163 C162 C161 122.8(2) . . ?
C111 C147 C149 108.7(2) . . ?
C148 C147 C111 112.82(18) . . ?
C148 C147 C149 108.5(2) . . ?
C150 C147 C111 109.1(2) . . ?
C150 C147 C148 108.7(2) . . ?
C150 C147 C149 109.0(2) . . ?
C152 C163 C162 117.4(2) . . ?
C161 C164 C167 107.09(19) . . ?
C165 C164 C161 110.92(19) . . ?
C165 C164 C166 107.7(2) . . ?
C165 C164 C167 109.9(2) . . ?
C166 C164 C161 112.1(2) . . ?
C166 C164 C167 109.2(2) . . ?
C93 C92 C57 111.34(19) . . ?
C93 C92 C94 107.6(3) . . ?
C94 C92 C57 108.1(2) . . ?
C95 C92 C57 111.6(2) . . ?
C95 C92 C93 108.5(3) . . ?
C95 C92 C94 109.7(4) . . ?
C180 C179 C178 118.1(2) . . ?
C180 C179 C2 114.9(6) . . ?
C180 C179 C2A 125.7(4) . . ?
C178 C179 C2 126.0(6) . . ?
C178 C179 C2A 116.0(4) . . ?
C118 C117 C116 117.7(2) . . ?
C118 C117 C120 122.2(2) . . ?
C116 C117 C120 120.2(2) . . ?
C40 C39 C38 118.1(2) . . ?
C40 C39 C41 122.1(2) . . ?
C38 C39 C41 119.8(2) . . ?
C37 C38 C39 123.0(2) . . ?
C107 C115 C116 117.1(2) . . ?
C156 C189 C192 110.4(2) . . ?
C190 C189 C156 111.3(2) . . ?
C190 C189 C191 111.7(3) . . ?
C190 C189 C192 107.2(3) . . ?
C191 C189 C156 108.4(2) . . ?
C191 C189 C192 107.7(3) . . ?
C115 C116 C117 123.3(2) . . ?
C39 C41 C44 108.3(3) . . ?
C42 C41 C39 113.8(2) . . ?
C42 C41 C43 111.7(3) . . ?
C42 C41 C44 104.9(3) . . ?
C43 C41 C39 110.7(3) . . ?
C43 C41 C44 107.0(3) . . ?
C89 C88 C74 103.3(6) . . ?
C89 C88 C90 110.4(8) . . ?
C90 C88 C74 110.8(5) . . ?
C91 C88 C74 114.4(4) . . ?
C91 C88 C89 109.7(8) . . ?
C91 C88 C90 108.1(5) . . ?
C173 C103 C119 108.9(2) . . ?
C173 C103 C1D 105.6(4) . . ?
C106 C103 C173 110.2(2) . . ?
C106 C103 C119 108.6(2) . . ?
C106 C103 C105 107.4(2) . . ?
C105 C103 C173 113.4(2) . . ?
C105 C103 C119 108.1(3) . . ?
C142 C103 C173 112.6(4) . . ?
C142 C103 C1C 111.4(7) . . ?
C142 C103 C1D 109.2(6) . . ?
C1C C103 C173 107.4(4) . . ?
C1C C103 C1D 110.4(7) . . ?
C117 C120 C123 105.3(3) . . ?
C117 C120 C141 114.2(6) . . ?
C117 C120 C1A 105.5(3) . . ?
C122 C120 C117 111.0(4) . . ?
C122 C120 C121 116.9(5) . . ?
C122 C120 C123 108.6(4) . . ?
C121 C120 C117 111.8(3) . . ?
C121 C120 C123 102.1(4) . . ?
C141 C120 C1A 92.9(6) . . ?
C1B C120 C117 117.2(4) . . ?
C1B C120 C141 113.9(6) . . ?
C1B C120 C1A 109.7(6) . . ?
C74 C88A C90A 114.5(5) . . ?
C91A C88A C74 104.5(5) . . ?
C91A C88A C90A 109.6(6) . . ?
C89A C88A C74 115.0(8) . . ?
C89A C88A C90A 104.6(8) . . ?
C89A C88A C91A 108.4(7) . . ?
C28 C2 C179 114.1(17) . . ?
C28 C2 C4 111.3(15) . . ?
C28 C2 C11 105.7(16) . . ?
C4 C2 C179 112.2(12) . . ?
C4 C2 C11 108.5(14) . . ?
C11 C2 C179 104.6(9) . . ?
C179 C2A C28A 107.6(7) . . ?
C11A C2A C179 112.7(7) . . ?
C11A C2A C28A 109.4(8) . . ?
C4A C2A C179 109.0(6) . . ?
C4A C2A C11A 110.2(7) . . ?
C4A C2A C28A 107.8(10) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.000 0.500 1697.7 346.8 ?
2 0.500 0.500 0.000 1697.7 346.8 ?
3 0.096 0.692 0.356 7.2 0.0 ?
4 0.096 0.808 0.856 7.2 0.0 ?
5 0.278 0.636 0.236 11.1 0.0 ?
6 0.278 0.864 0.736 11.1 0.0 ?
7 0.722 0.136 0.264 11.1 0.0 ?
8 0.722 0.364 0.764 11.1 0.0 ?
9 0.904 0.192 0.144 7.2 0.0 ?
10 0.904 0.308 0.644 7.2 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_exptl_crystal_mounting_method Microloop
_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 1.155
_oxdiff_exptl_absorpt_empirical_full_min 0.879
