# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_yzl797b
_database_code_depnum_ccdc_archive 'CCDC 1903893'
loop_
_audit_author_name
_audit_author_address
'Rosario Scopelliti'
;EPFL
Switzerland
;
_audit_update_record             
;
2019-03-18 deposited with the CCDC.	2019-05-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H64 N10, 2(C4 H8 O)'
_chemical_formula_sum            'C66 H80 N10 O2'
_chemical_formula_weight         1045.40

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.2045(3)
_cell_length_b                   19.1034(3)
_cell_length_c                   20.0726(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.3424(13)
_cell_angle_gamma                90
_cell_volume                     5828.64(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    140.00(10)
_cell_measurement_reflns_used    11802
_cell_measurement_theta_min      7.7270
_cell_measurement_theta_max      73.5190

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_F_000             2248
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.543
_exptl_crystal_size_mid          0.473
_exptl_crystal_size_min          0.363
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-7 -9 1 0.2039
-8 -6 -2 0.2107
9 1 5 0.1346
-2 -11 4 0.2585
1 0 -13 0.2432
6 -3 -10 0.2422
8 -5 4 0.1537
3 -2 12 0.1982
-2 1 13 0.2144
-7 9 -2 0.1932
0 10 8 0.1998
3 8 9 0.1830
-3 -8 -9 0.1815
-7 1 -9 0.1899
-4 10 -5 0.1910
8 6 5 0.1928
9 6 1 0.2069
-8 -5 5 0.2158
-5 -7 8 0.2327
10 1 0 0.1575
9 3 -3 0.1810
-8 -4 6 0.2175
7 5 -7 0.2277
10 1 -3 0.1754
9 -4 2 0.1409
-10 3 2 0.2292
-8 1 8 0.2027
-4 -2 12 0.2116
-7 -8 -4 0.1851
-8 -6 -5 0.1887
7 8 -3 0.2406
6 5 -9 0.2372
_exptl_absorpt_coefficient_mu    0.571
_shelx_estimated_absorpt_T_min   0.747
_shelx_estimated_absorpt_T_max   0.819
_exptl_absorpt_correction_T_min  0.249
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      140.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_detector_area_resol_mean 5.2817
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00  28.00   1.00    1.91    --  -40.91  57.00-150.00   97
  2  ω   -112.00 -17.00   1.00    1.91    --  -40.91 -57.00  60.00   95
  3  ω     90.00 117.00   1.00    1.91    --   40.91  77.00  60.00   27
  4  ω    -30.00  -1.00   1.00    1.91    --   40.91 -57.00 -60.00   29
  5  ω      7.00  81.00   1.00    1.91    --   40.91 -99.00 -60.00   74
  6  ω    -15.00  43.00   1.00    1.91    --   40.91 -38.00 -60.00   58
  7  ω      9.00  34.00   1.00    1.91    --   40.91  77.00  60.00   25
  8  ω     35.00 136.00   1.00    7.65    --  107.03 -61.00  90.00  101
  9  ω     75.00 118.00   1.00    7.65    --  107.03-125.00 -90.00   43
 10  ω     88.00 178.00   1.00    7.65    --  107.03  45.00-180.00   90
 11  ω     93.00 121.00   1.00    7.65    --  107.03 -45.00 -60.00   28
 12  ω     35.00  64.00   1.00    7.65    --  107.03 -45.00 -60.00   29
 13  ω     37.00 117.00   1.00    7.65    --  107.03-125.00  60.00   80
 14  ω     90.00 178.00   1.00    7.65    --  107.03  45.00-120.00   88
 15  ω     33.00 113.00   1.00    7.65    --  107.03 -77.00-120.00   80
 16  ω    108.00 150.00   1.00    7.65    --  107.03  30.00 120.00   42
 17  ω     84.00 115.00   1.00    7.65    --  107.03-125.00-180.00   31
 18  ω     34.00  60.00   1.00    7.65    --  107.03-125.00-180.00   26
 19  ω     82.00 145.00   1.00    7.65    --  107.03  45.00 -30.00   63
 20  ω     37.00  99.00   1.00    7.65    --  107.03-125.00 120.00   62
 21  ω     63.00 108.00   1.00    7.65    --  107.03 -30.00-180.00   45
;
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            14115
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.194
_diffrn_reflns_theta_max         73.757
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14115
_reflns_number_gt                11958
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury 4.0.0 (CCDC, 2018)'
_computing_publication_material  'CIFTab (Sheldrick, 2015)'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0893P)²+0.3906P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14115
_refine_ls_number_parameters     735
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0456
_refine_ls_wR_factor_ref         0.1366
_refine_ls_wR_factor_gt          0.1311
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.39074(10) 0.47173(8) 0.44749(8) 0.0434(3) Uani 1 1 d . . . . .
C58 C 0.46731(14) 0.45808(11) 0.40922(11) 0.0419(5) Uani 1 1 d D . . . .
H58A H 0.508540 0.427079 0.434185 0.050 Uiso 0.728(10) 1 calc R U P A 1
H58B H 0.498045 0.502313 0.398889 0.050 Uiso 0.728(10) 1 calc R U P A 1
H58C H 0.520062 0.451979 0.438490 0.050 Uiso 0.272(10) 1 calc R U P A 2
H58D H 0.478088 0.496509 0.377347 0.050 Uiso 0.272(10) 1 calc R U P A 2
C59A C 0.4344(2) 0.4224(2) 0.3450(2) 0.0457(10) Uani 0.728(10) 1 d D U P A 1
H59A H 0.410429 0.456534 0.312245 0.055 Uiso 0.728(10) 1 calc R U P A 1
H59B H 0.481002 0.394121 0.324290 0.055 Uiso 0.728(10) 1 calc R U P A 1
C60A C 0.3625(4) 0.3767(3) 0.3740(3) 0.0582(15) Uani 0.728(10) 1 d D U P A 1
H60A H 0.387396 0.333660 0.394494 0.070 Uiso 0.728(10) 1 calc R U P A 1
H60B H 0.318009 0.363458 0.339441 0.070 Uiso 0.728(10) 1 calc R U P A 1
C59B C 0.4447(6) 0.3921(6) 0.3738(7) 0.055(3) Uani 0.272(10) 1 d D U P A 2
H59C H 0.456342 0.350799 0.402406 0.066 Uiso 0.272(10) 1 calc R U P A 2
H59D H 0.478020 0.387464 0.332242 0.066 Uiso 0.272(10) 1 calc R U P A 2
C60B C 0.3486(9) 0.4008(10) 0.3592(6) 0.060(4) Uani 0.272(10) 1 d D U P A 2
H60C H 0.336533 0.436693 0.324600 0.072 Uiso 0.272(10) 1 calc R U P A 2
H60D H 0.319888 0.356178 0.346327 0.072 Uiso 0.272(10) 1 calc R U P A 2
C61 C 0.32271(16) 0.42478(15) 0.42683(13) 0.0543(6) Uani 1 1 d D . . . .
H61A H 0.271963 0.450965 0.407639 0.065 Uiso 0.728(10) 1 calc R U P A 1
H61B H 0.302440 0.396952 0.465144 0.065 Uiso 0.728(10) 1 calc R U P A 1
H61C H 0.265080 0.448892 0.424732 0.065 Uiso 0.272(10) 1 calc R U P A 2
H61D H 0.319019 0.384686 0.457893 0.065 Uiso 0.272(10) 1 calc R U P A 2
O2 O 0.90179(13) 0.42475(11) 0.06464(9) 0.0641(5) Uani 1 1 d . . . . .
C62 C 0.85794(19) 0.35954(17) 0.07477(14) 0.0641(7) Uani 1 1 d . . . . .
H62A H 0.879390 0.323617 0.043538 0.077 Uiso 1 1 calc R U . . .
H62B H 0.793613 0.364902 0.067823 0.077 Uiso 1 1 calc R U . . .
C63 C 0.87924(18) 0.33934(13) 0.14502(14) 0.0567(6) Uani 1 1 d . . . . .
H63A H 0.931193 0.308127 0.147338 0.068 Uiso 1 1 calc R U . . .
H63B H 0.828846 0.315151 0.165253 0.068 Uiso 1 1 calc R U . . .
C64 C 0.89841(14) 0.40824(12) 0.18018(12) 0.0446(5) Uani 1 1 d . . . . .
H64A H 0.855085 0.417375 0.215195 0.054 Uiso 1 1 calc R U . . .
H64B H 0.958293 0.408336 0.200636 0.054 Uiso 1 1 calc R U . . .
C65 C 0.89057(18) 0.46171(13) 0.12501(13) 0.0553(6) Uani 1 1 d . . . . .
H65A H 0.832099 0.484502 0.125253 0.066 Uiso 1 1 calc R U . . .
H65B H 0.936406 0.498181 0.130621 0.066 Uiso 1 1 calc R U . . .
N1 N 0.10444(9) 0.30829(7) 0.32074(7) 0.0228(3) Uani 1 1 d . . . . .
N2 N 0.12814(10) 0.36538(8) 0.35656(8) 0.0298(3) Uani 1 1 d . . . . .
N3 N 0.15153(10) 0.41437(7) 0.31494(8) 0.0289(3) Uani 1 1 d . . . . .
N4 N 0.09560(9) 0.27793(7) 0.19987(7) 0.0243(3) Uani 1 1 d . . . . .
N5 N 0.06950(9) 0.21747(7) 0.21574(7) 0.0239(3) Uani 1 1 d . . . . .
C1 C 0.14318(10) 0.39045(8) 0.25135(9) 0.0247(3) Uani 1 1 d . . . . .
C2 C 0.11286(10) 0.32176(8) 0.25418(8) 0.0216(3) Uani 1 1 d . . . . .
C3 C 0.07426(11) 0.24770(9) 0.35729(8) 0.0235(3) Uani 1 1 d . . . . .
C4 C -0.01574(11) 0.24201(10) 0.36889(9) 0.0294(4) Uani 1 1 d . . . . .
C5 C -0.04220(13) 0.18678(11) 0.40902(10) 0.0355(4) Uani 1 1 d . . . . .
H5 H -0.102800 0.181351 0.418289 0.043 Uiso 1 1 calc R U . . .
C6 C 0.01827(14) 0.13954(11) 0.43569(10) 0.0373(4) Uani 1 1 d . . . . .
H6 H -0.000922 0.102576 0.463477 0.045 Uiso 1 1 calc R U . . .
C7 C 0.10650(13) 0.14627(10) 0.42181(9) 0.0327(4) Uani 1 1 d . . . . .
H7 H 0.147198 0.113093 0.439653 0.039 Uiso 1 1 calc R U . . .
C8 C 0.13710(11) 0.20056(9) 0.38230(8) 0.0271(3) Uani 1 1 d . . . . .
C9 C -0.08158(12) 0.29377(11) 0.33877(11) 0.0383(4) Uani 1 1 d . . . . .
H9 H -0.054025 0.313415 0.298064 0.046 Uiso 1 1 calc R U . . .
C10 C -0.16618(15) 0.25966(15) 0.31584(15) 0.0588(7) Uani 1 1 d . . . . .
H10A H -0.197698 0.242413 0.354578 0.088 Uiso 1 1 calc R U . . .
H10B H -0.153137 0.220390 0.286242 0.088 Uiso 1 1 calc R U . . .
H10C H -0.202804 0.293948 0.291751 0.088 Uiso 1 1 calc R U . . .
C11 C -0.0967(2) 0.35448(16) 0.38463(18) 0.0779(10) Uani 1 1 d . . . . .
H11A H -0.040072 0.375191 0.398027 0.117 Uiso 1 1 calc R U . . .
H11B H -0.127076 0.338134 0.424262 0.117 Uiso 1 1 calc R U . . .
H11C H -0.132972 0.389743 0.361516 0.117 Uiso 1 1 calc R U . . .
C12 C 0.23346(11) 0.20502(10) 0.36514(10) 0.0321(4) Uani 1 1 d . . . . .
H12 H 0.242888 0.249845 0.340587 0.039 Uiso 1 1 calc R U . . .
C13 C 0.29363(15) 0.20493(16) 0.42665(13) 0.0569(6) Uani 1 1 d . . . . .
H13A H 0.285592 0.161283 0.451417 0.085 Uiso 1 1 calc R U . . .
H13B H 0.279148 0.244803 0.455088 0.085 Uiso 1 1 calc R U . . .
H13C H 0.354961 0.208662 0.413105 0.085 Uiso 1 1 calc R U . . .
C14 C 0.25660(15) 0.14444(13) 0.31885(13) 0.0512(6) Uani 1 1 d . . . . .
H14A H 0.217217 0.145189 0.279500 0.077 Uiso 1 1 calc R U . . .
H14B H 0.249778 0.099952 0.342488 0.077 Uiso 1 1 calc R U . . .
H14C H 0.317633 0.149371 0.304910 0.077 Uiso 1 1 calc R U . . .
C15 C 0.16638(11) 0.43510(8) 0.19453(9) 0.0266(3) Uani 1 1 d . . . . .
C16 C 0.22976(13) 0.48754(10) 0.20458(11) 0.0365(4) Uani 1 1 d . . . . .
H16 H 0.257286 0.493077 0.247231 0.044 Uiso 1 1 calc R U . . .
C17 C 0.25260(15) 0.53142(11) 0.15274(12) 0.0450(5) Uani 1 1 d . . . . .
H17 H 0.296668 0.566081 0.159722 0.054 Uiso 1 1 calc R U . . .
C18 C 0.21128(15) 0.52484(10) 0.09071(11) 0.0438(5) Uani 1 1 d . . . . .
H18 H 0.226417 0.555199 0.055291 0.053 Uiso 1 1 calc R U . . .
C19 C 0.14763(15) 0.47354(10) 0.08079(11) 0.0401(4) Uani 1 1 d . . . . .
H19 H 0.118718 0.469178 0.038523 0.048 Uiso 1 1 calc R U . . .
C20 C 0.12596(12) 0.42860(9) 0.13215(10) 0.0315(4) Uani 1 1 d . . . . .
H20 H 0.083112 0.393116 0.124559 0.038 Uiso 1 1 calc R U . . .
C21 C 0.04945(10) 0.17071(8) 0.16319(8) 0.0224(3) Uani 1 1 d . . . . .
C22 C 0.06850(12) 0.17999(9) 0.09485(9) 0.0290(4) Uani 1 1 d . . . . .
C23 C 0.04157(14) 0.12821(10) 0.05050(10) 0.0362(4) Uani 1 1 d . . . . .
H23 H 0.054563 0.133533 0.004710 0.043 Uiso 1 1 calc R U . . .
C24 C -0.00389(13) 0.06852(10) 0.07042(10) 0.0348(4) Uani 1 1 d . . . . .
C25 C -0.01954(12) 0.05972(9) 0.13767(9) 0.0308(4) Uani 1 1 d . . . . .
H25 H -0.049288 0.018839 0.151942 0.037 Uiso 1 1 calc R U . . .
C26 C 0.00711(11) 0.10905(8) 0.18467(9) 0.0268(3) Uani 1 1 d . . . . .
C27 C 0.11679(18) 0.24207(11) 0.06736(10) 0.0480(6) Uani 1 1 d . . . . .
H27A H 0.170001 0.250825 0.094585 0.072 Uiso 1 1 calc R U . . .
H27B H 0.078633 0.283385 0.068287 0.072 Uiso 1 1 calc R U . . .
H27C H 0.133151 0.232384 0.021338 0.072 Uiso 1 1 calc R U . . .
C28 C -0.03391(17) 0.01422(11) 0.02062(12) 0.0477(5) Uani 1 1 d . . . . .
H28A H -0.061375 -0.024822 0.045024 0.057 Uiso 1 1 calc R U . . .
H28B H -0.079950 0.035241 -0.008776 0.057 Uiso 1 1 calc R U . . .
C29 C -0.01051(15) 0.09591(11) 0.25701(10) 0.0403(5) Uani 1 1 d . . . . .
H29A H -0.052381 0.130768 0.272940 0.060 Uiso 1 1 calc R U . . .
H29B H 0.044654 0.099477 0.283030 0.060 Uiso 1 1 calc R U . . .
H29C H -0.035294 0.048924 0.262210 0.060 Uiso 1 1 calc R U . . .
N6 N 0.60221(8) 0.30433(7) 0.17685(7) 0.0216(3) Uani 1 1 d . . . . .
N7 N 0.62930(9) 0.35906(7) 0.13976(7) 0.0261(3) Uani 1 1 d . . . . .
N8 N 0.65993(9) 0.40700(7) 0.18023(7) 0.0262(3) Uani 1 1 d . . . . .
N9 N 0.59662(9) 0.27598(7) 0.29800(7) 0.0225(3) Uani 1 1 d . . . . .
N10 N 0.56662(9) 0.21630(7) 0.28254(7) 0.0233(3) Uani 1 1 d . . . . .
C01J C 0.43026(12) 0.20041(11) 0.08942(10) 0.0343(4) Uani 1 1 d . . . . .
H01J H 0.368820 0.202287 0.079852 0.041 Uiso 1 1 calc R U . . .
C30 C 0.65302(10) 0.38503(8) 0.24442(8) 0.0220(3) Uani 1 1 d . . . . .
C31 C 0.61550(10) 0.31826(8) 0.24312(8) 0.0202(3) Uani 1 1 d . . . . .
C32 C 0.55972(11) 0.24746(8) 0.14086(8) 0.0229(3) Uani 1 1 d . . . . .
C33 C 0.61175(11) 0.19266(8) 0.11753(8) 0.0248(3) Uani 1 1 d . . . . .
C34 C 0.56881(13) 0.14139(9) 0.07893(9) 0.0302(4) Uani 1 1 d . . . . .
H34 H 0.601616 0.103328 0.061884 0.036 Uiso 1 1 calc R U . . .
C35 C 0.47900(13) 0.14538(10) 0.06521(9) 0.0337(4) Uani 1 1 d . . . . .
H35 H 0.450940 0.110068 0.039027 0.040 Uiso 1 1 calc R U . . .
C36 C 0.46962(11) 0.25331(9) 0.12770(9) 0.0284(4) Uani 1 1 d . . . . .
C37 C 0.70948(12) 0.18701(9) 0.13375(10) 0.0308(4) Uani 1 1 d . . . . .
H37 H 0.727412 0.229863 0.159258 0.037 Uiso 1 1 calc R U . . .
C38 C 0.72850(15) 0.12346(13) 0.17819(14) 0.0527(6) Uani 1 1 d . . . . .
H38A H 0.710610 0.080674 0.154589 0.079 Uiso 1 1 calc R U . . .
H38B H 0.695470 0.127626 0.219346 0.079 Uiso 1 1 calc R U . . .
H38C H 0.791610 0.121365 0.189106 0.079 Uiso 1 1 calc R U . . .
C39 C 0.76441(15) 0.18384(14) 0.07138(12) 0.0502(5) Uani 1 1 d . . . . .
H39A H 0.752863 0.225496 0.044060 0.075 Uiso 1 1 calc R U . . .
H39B H 0.748758 0.141808 0.045745 0.075 Uiso 1 1 calc R U . . .
H39C H 0.826968 0.182167 0.084192 0.075 Uiso 1 1 calc R U . . .
C40 C 0.41476(12) 0.31308(11) 0.15467(11) 0.0378(4) Uani 1 1 d . . . . .
H40 H 0.455762 0.347301 0.176770 0.045 Uiso 1 1 calc R U . . .
C41 C 0.36458(16) 0.35144(13) 0.09881(13) 0.0515(6) Uani 1 1 d . . . . .
H41A H 0.321173 0.319758 0.078186 0.077 Uiso 1 1 calc R U . . .
H41B H 0.405971 0.367005 0.065168 0.077 Uiso 1 1 calc R U . . .
H41C H 0.334414 0.392157 0.117256 0.077 Uiso 1 1 calc R U . . .
C42 C 0.35191(17) 0.28647(15) 0.20694(12) 0.0561(6) Uani 1 1 d . . . . .
H42A H 0.385688 0.265183 0.243860 0.084 Uiso 1 1 calc R U . . .
H42B H 0.312361 0.251447 0.186862 0.084 Uiso 1 1 calc R U . . .
H42C H 0.317246 0.325662 0.223745 0.084 Uiso 1 1 calc R U . . .
C43 C 0.68410(10) 0.43021(8) 0.29957(9) 0.0243(3) Uani 1 1 d . . . . .
C44 C 0.67152(12) 0.41451(9) 0.36603(10) 0.0322(4) Uani 1 1 d . . . . .
H44 H 0.641766 0.372578 0.377321 0.039 Uiso 1 1 calc R U . . .
C45 C 0.70145(14) 0.45875(10) 0.41647(10) 0.0382(4) Uani 1 1 d . . . . .
H45 H 0.691184 0.447375 0.461700 0.046 Uiso 1 1 calc R U . . .
C46 C 0.74627(14) 0.51946(10) 0.40094(11) 0.0388(4) Uani 1 1 d . . . . .
H46 H 0.767594 0.549601 0.435322 0.047 Uiso 1 1 calc R U . . .
C47 C 0.75959(15) 0.53566(10) 0.33514(12) 0.0434(5) Uani 1 1 d . . . . .
H47 H 0.790333 0.577231 0.324166 0.052 Uiso 1 1 calc R U . . .
C48 C 0.72878(14) 0.49216(10) 0.28495(10) 0.0370(4) Uani 1 1 d . . . . .
H48 H 0.738026 0.504453 0.239793 0.044 Uiso 1 1 calc R U . . .
C49 C 0.54621(10) 0.16987(8) 0.33487(8) 0.0224(3) Uani 1 1 d . . . . .
C50 C 0.50541(11) 0.10731(8) 0.31166(9) 0.0253(3) Uani 1 1 d . . . . .
C51 C 0.48238(12) 0.05655(9) 0.35741(9) 0.0291(4) Uani 1 1 d . . . . .
H51 H 0.454765 0.014860 0.341800 0.035 Uiso 1 1 calc R U . . .
C52 C 0.49841(13) 0.06475(9) 0.42533(9) 0.0317(4) Uani 1 1 d . . . . .
C53 C 0.53930(13) 0.12646(10) 0.44721(9) 0.0337(4) Uani 1 1 d . . . . .
H53 H 0.551271 0.132291 0.493542 0.040 Uiso 1 1 calc R U . . .
C54 C 0.56312(12) 0.17958(9) 0.40392(9) 0.0276(3) Uani 1 1 d . . . . .
C55 C 0.48543(14) 0.09525(10) 0.23871(9) 0.0353(4) Uani 1 1 d . . . . .
H55A H 0.540630 0.091717 0.214683 0.053 Uiso 1 1 calc R U . . .
H55B H 0.450674 0.134472 0.220849 0.053 Uiso 1 1 calc R U . . .
H55C H 0.451989 0.051701 0.233119 0.053 Uiso 1 1 calc R U . . .
C56 C 0.47002(16) 0.00907(11) 0.47332(11) 0.0447(5) Uani 1 1 d . . . . .
H56A H 0.414258 0.024522 0.493142 0.054 Uiso 1 1 calc R U . . .
H56B H 0.456987 -0.033957 0.447431 0.054 Uiso 1 1 calc R U . . .
C57 C 0.60434(17) 0.24426(11) 0.43428(10) 0.0446(5) Uani 1 1 d . . . . .
H57A H 0.565652 0.284533 0.426084 0.067 Uiso 1 1 calc R U . . .
H57B H 0.661408 0.252829 0.414076 0.067 Uiso 1 1 calc R U . . .
H57C H 0.612769 0.237474 0.482396 0.067 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
O1 C61 1.424(3) . ?
O1 C58 1.434(3) . ?
C58 C59B 1.483(9) . ?
C58 C59A 1.531(4) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 H58C 0.9900 . ?
C58 H58D 0.9900 . ?
C59A C60A 1.526(6) . ?
C59A H59A 0.9900 . ?
C59A H59B 0.9900 . ?
C60A C61 1.538(6) . ?
C60A H60A 0.9900 . ?
C60A H60B 0.9900 . ?
C59B C60B 1.493(13) . ?
C59B H59C 0.9900 . ?
C59B H59D 0.9900 . ?
C60B C61 1.493(12) . ?
C60B H60C 0.9900 . ?
C60B H60D 0.9900 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 H61C 0.9900 . ?
C61 H61D 0.9900 . ?
O2 C65 1.416(3) . ?
O2 C62 1.430(3) . ?
C62 C63 1.490(4) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.518(3) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.509(3) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
N1 N2 1.351(2) . ?
N1 C2 1.370(2) . ?
N1 C3 1.451(2) . ?
N2 N3 1.309(2) . ?
N3 C1 1.359(2) . ?
N4 N5 1.2646(19) . ?
N4 C2 1.395(2) . ?
N5 C21 1.410(2) . ?
C1 C2 1.392(2) . ?
C1 C15 1.474(2) . ?
C3 C4 1.398(2) . ?
C3 C8 1.398(2) . ?
C4 C5 1.393(3) . ?
C4 C9 1.522(3) . ?
C5 C6 1.387(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.383(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.392(3) . ?
C7 H7 0.9500 . ?
C8 C12 1.515(2) . ?
C9 C11 1.502(3) . ?
C9 C10 1.504(3) . ?
C9 H9 1.0000 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.519(3) . ?
C12 C14 1.530(3) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C20 1.387(3) . ?
C15 C16 1.401(2) . ?
C16 C17 1.387(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.387(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.388(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.387(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C26 1.414(2) . ?
C21 C22 1.420(2) . ?
C22 C23 1.386(2) . ?
C22 C27 1.506(2) . ?
C23 C24 1.397(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.387(3) . ?
C24 C28 1.504(3) . ?
C25 C26 1.387(2) . ?
C25 H25 0.9500 . ?
C26 C29 1.504(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C28 1.443(5) 3 ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
N6 N7 1.3533(19) . ?
N6 C31 1.367(2) . ?
N6 C32 1.448(2) . ?
N7 N8 1.303(2) . ?
N8 C30 1.361(2) . ?
N9 N10 1.2640(19) . ?
N9 C31 1.401(2) . ?
N10 C49 1.415(2) . ?
C01J C35 1.381(3) . ?
C01J C36 1.396(3) . ?
C01J H01J 0.9500 . ?
C30 C31 1.397(2) . ?
C30 C43 1.473(2) . ?
C32 C36 1.394(2) . ?
C32 C33 1.399(2) . ?
C33 C34 1.401(2) . ?
C33 C37 1.518(2) . ?
C34 C35 1.389(3) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C40 1.521(2) . ?
C37 C39 1.522(3) . ?
C37 C38 1.530(3) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C42 1.523(3) . ?
C40 C41 1.529(3) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.385(3) . ?
C43 C48 1.399(2) . ?
C44 C45 1.387(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.384(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.376(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.379(3) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C54 1.416(2) . ?
C49 C50 1.420(2) . ?
C50 C51 1.386(2) . ?
C50 C55 1.506(2) . ?
C51 C52 1.388(3) . ?
C51 H51 0.9500 . ?
C52 C53 1.399(2) . ?
C52 C56 1.505(2) . ?
C53 C54 1.390(2) . ?
C53 H53 0.9500 . ?
C54 C57 1.508(2) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C56 1.433(4) 3_656 ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C61 O1 C58 108.83(16) . . ?
O1 C58 C59B 103.3(4) . . ?
O1 C58 C59A 106.19(19) . . ?
O1 C58 H58A 110.5 . . ?
C59A C58 H58A 110.5 . . ?
O1 C58 H58B 110.5 . . ?
C59A C58 H58B 110.5 . . ?
H58A C58 H58B 108.7 . . ?
O1 C58 H58C 111.1 . . ?
C59B C58 H58C 111.1 . . ?
O1 C58 H58D 111.1 . . ?
C59B C58 H58D 111.1 . . ?
H58C C58 H58D 109.1 . . ?
C60A C59A C58 99.0(4) . . ?
C60A C59A H59A 112.0 . . ?
C58 C59A H59A 112.0 . . ?
C60A C59A H59B 112.0 . . ?
C58 C59A H59B 112.0 . . ?
H59A C59A H59B 109.6 . . ?
C59A C60A C61 102.6(3) . . ?
C59A C60A H60A 111.3 . . ?
C61 C60A H60A 111.3 . . ?
C59A C60A H60B 111.3 . . ?
C61 C60A H60B 111.3 . . ?
H60A C60A H60B 109.2 . . ?
C58 C59B C60B 102.4(10) . . ?
C58 C59B H59C 111.3 . . ?
C60B C59B H59C 111.3 . . ?
C58 C59B H59D 111.3 . . ?
C60B C59B H59D 111.3 . . ?
H59C C59B H59D 109.2 . . ?
C61 C60B C59B 97.7(9) . . ?
C61 C60B H60C 112.2 . . ?
C59B C60B H60C 112.2 . . ?
C61 C60B H60D 112.2 . . ?
C59B C60B H60D 112.2 . . ?
H60C C60B H60D 109.8 . . ?
O1 C61 C60B 104.6(7) . . ?
O1 C61 C60A 106.4(3) . . ?
O1 C61 H61A 110.4 . . ?
C60A C61 H61A 110.4 . . ?
O1 C61 H61B 110.4 . . ?
C60A C61 H61B 110.4 . . ?
H61A C61 H61B 108.6 . . ?
O1 C61 H61C 110.8 . . ?
C60B C61 H61C 110.8 . . ?
O1 C61 H61D 110.8 . . ?
C60B C61 H61D 110.8 . . ?
H61C C61 H61D 108.9 . . ?
C65 O2 C62 104.28(18) . . ?
O2 C62 C63 105.6(2) . . ?
O2 C62 H62A 110.6 . . ?
C63 C62 H62A 110.6 . . ?
O2 C62 H62B 110.6 . . ?
C63 C62 H62B 110.6 . . ?
H62A C62 H62B 108.8 . . ?
C62 C63 C64 104.5(2) . . ?
C62 C63 H63A 110.9 . . ?
C64 C63 H63A 110.9 . . ?
C62 C63 H63B 110.9 . . ?
C64 C63 H63B 110.9 . . ?
H63A C63 H63B 108.9 . . ?
C65 C64 C63 103.6(2) . . ?
C65 C64 H64A 111.0 . . ?
C63 C64 H64A 111.0 . . ?
C65 C64 H64B 111.0 . . ?
C63 C64 H64B 111.0 . . ?
H64A C64 H64B 109.0 . . ?
O2 C65 C64 106.3(2) . . ?
O2 C65 H65A 110.5 . . ?
C64 C65 H65A 110.5 . . ?
O2 C65 H65B 110.5 . . ?
C64 C65 H65B 110.5 . . ?
H65A C65 H65B 108.7 . . ?
N2 N1 C2 109.74(14) . . ?
N2 N1 C3 117.31(13) . . ?
C2 N1 C3 132.94(13) . . ?
N3 N2 N1 108.11(14) . . ?
N2 N3 C1 109.76(14) . . ?
N5 N4 C2 113.95(14) . . ?
N4 N5 C21 116.99(14) . . ?
N3 C1 C2 107.59(15) . . ?
N3 C1 C15 120.90(15) . . ?
C2 C1 C15 131.49(15) . . ?
N1 C2 C1 104.80(14) . . ?
N1 C2 N4 129.02(14) . . ?
C1 C2 N4 126.18(15) . . ?
C4 C3 C8 123.64(16) . . ?
C4 C3 N1 117.95(14) . . ?
C8 C3 N1 118.29(15) . . ?
C5 C4 C3 116.90(16) . . ?
C5 C4 C9 121.71(16) . . ?
C3 C4 C9 121.38(16) . . ?
C6 C5 C4 121.23(17) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C7 C6 C5 119.95(18) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C8 121.53(17) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 H7 119.2 . . ?
C7 C8 C3 116.73(16) . . ?
C7 C8 C12 120.61(16) . . ?
C3 C8 C12 122.59(16) . . ?
C11 C9 C10 112.3(2) . . ?
C11 C9 C4 111.54(19) . . ?
C10 C9 C4 112.95(18) . . ?
C11 C9 H9 106.5 . . ?
C10 C9 H9 106.5 . . ?
C4 C9 H9 106.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 C13 112.47(17) . . ?
C8 C12 C14 109.44(16) . . ?
C13 C12 C14 110.48(19) . . ?
C8 C12 H12 108.1 . . ?
C13 C12 H12 108.1 . . ?
C14 C12 H12 108.1 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C20 C15 C16 118.84(17) . . ?
C20 C15 C1 122.53(15) . . ?
C16 C15 C1 118.60(17) . . ?
C17 C16 C15 120.50(19) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 120.17(18) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C19 119.49(19) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C20 C19 C18 120.5(2) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C15 120.49(17) . . ?
C19 C20 H20 119.8 . . ?
C15 C20 H20 119.8 . . ?
N5 C21 C26 113.04(14) . . ?
N5 C21 C22 126.74(14) . . ?
C26 C21 C22 120.21(15) . . ?
C23 C22 C21 117.87(15) . . ?
C23 C22 C27 117.76(16) . . ?
C21 C22 C27 124.36(15) . . ?
C22 C23 C24 122.65(18) . . ?
C22 C23 H23 118.7 . . ?
C24 C23 H23 118.7 . . ?
C25 C24 C23 118.37(16) . . ?
C25 C24 C28 120.47(17) . . ?
C23 C24 C28 121.15(18) . . ?
C24 C25 C26 121.71(16) . . ?
C24 C25 H25 119.1 . . ?
C26 C25 H25 119.1 . . ?
C25 C26 C21 119.09(16) . . ?
C25 C26 C29 119.17(16) . . ?
C21 C26 C29 121.73(16) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C28 C28 C24 115.5(2) 3 . ?
C28 C28 H28A 108.4 3 . ?
C24 C28 H28A 108.4 . . ?
C28 C28 H28B 108.4 3 . ?
C24 C28 H28B 108.4 . . ?
H28A C28 H28B 107.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N7 N6 C31 110.17(13) . . ?
N7 N6 C32 116.31(13) . . ?
C31 N6 C32 133.28(13) . . ?
N8 N7 N6 108.00(13) . . ?
N7 N8 C30 109.82(13) . . ?
N10 N9 C31 113.97(13) . . ?
N9 N10 C49 117.86(14) . . ?
C35 C01J C36 121.22(17) . . ?
C35 C01J H01J 119.4 . . ?
C36 C01J H01J 119.4 . . ?
N8 C30 C31 107.71(14) . . ?
N8 C30 C43 120.02(14) . . ?
C31 C30 C43 132.26(15) . . ?
N6 C31 C30 104.29(13) . . ?
N6 C31 N9 128.64(14) . . ?
C30 C31 N9 127.06(15) . . ?
C36 C32 C33 123.88(15) . . ?
C36 C32 N6 117.35(14) . . ?
C33 C32 N6 118.62(14) . . ?
C32 C33 C34 116.64(16) . . ?
C32 C33 C37 122.67(15) . . ?
C34 C33 C37 120.69(15) . . ?
C35 C34 C33 120.98(16) . . ?
C35 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
C01J C35 C34 120.34(16) . . ?
C01J C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C32 C36 C01J 116.95(16) . . ?
C32 C36 C40 122.52(16) . . ?
C01J C36 C40 120.52(16) . . ?
C33 C37 C39 112.31(17) . . ?
C33 C37 C38 110.62(16) . . ?
C39 C37 C38 110.36(18) . . ?
C33 C37 H37 107.8 . . ?
C39 C37 H37 107.8 . . ?
C38 C37 H37 107.8 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C40 C42 110.66(19) . . ?
C36 C40 C41 111.55(17) . . ?
C42 C40 C41 110.79(17) . . ?
C36 C40 H40 107.9 . . ?
C42 C40 H40 107.9 . . ?
C41 C40 H40 107.9 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C48 117.63(17) . . ?
C44 C43 C30 123.23(15) . . ?
C48 C43 C30 119.13(16) . . ?
C43 C44 C45 121.38(17) . . ?
C43 C44 H44 119.3 . . ?
C45 C44 H44 119.3 . . ?
C46 C45 C44 120.05(19) . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C47 C46 C45 119.26(18) . . ?
C47 C46 H46 120.4 . . ?
C45 C46 H46 120.4 . . ?
C46 C47 C48 120.69(18) . . ?
C46 C47 H47 119.7 . . ?
C48 C47 H47 119.7 . . ?
C47 C48 C43 120.98(18) . . ?
C47 C48 H48 119.5 . . ?
C43 C48 H48 119.5 . . ?
N10 C49 C54 127.35(15) . . ?
N10 C49 C50 112.69(14) . . ?
C54 C49 C50 119.95(15) . . ?
C51 C50 C49 119.12(16) . . ?
C51 C50 C55 119.26(15) . . ?
C49 C50 C55 121.62(15) . . ?
C50 C51 C52 122.03(16) . . ?
C50 C51 H51 119.0 . . ?
C52 C51 H51 119.0 . . ?
C51 C52 C53 118.04(16) . . ?
C51 C52 C56 120.17(16) . . ?
C53 C52 C56 121.78(17) . . ?
C54 C53 C52 122.66(17) . . ?
C54 C53 H53 118.7 . . ?
C52 C53 H53 118.7 . . ?
C53 C54 C49 118.19(15) . . ?
C53 C54 C57 117.25(16) . . ?
C49 C54 C57 124.56(15) . . ?
C50 C55 H55A 109.5 . . ?
C50 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C50 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C56 C56 C52 117.5(2) 3_656 . ?
C56 C56 H56A 107.9 3_656 . ?
C52 C56 H56A 107.9 . . ?
C56 C56 H56B 107.9 3_656 . ?
C52 C56 H56B 107.9 . . ?
H56A C56 H56B 107.2 . . ?
C54 C57 H57A 109.5 . . ?
C54 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C54 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C61 O1 C58 C59B -9.8(7) . . . . ?
C61 O1 C58 C59A 23.1(3) . . . . ?
O1 C58 C59A C60A -38.5(4) . . . . ?
C58 C59A C60A C61 38.5(5) . . . . ?
O1 C58 C59B C60B 36.1(13) . . . . ?
C58 C59B C60B C61 -46.9(15) . . . . ?
C58 O1 C61 C60B -20.3(7) . . . . ?
C58 O1 C61 C60A 2.7(4) . . . . ?
C59B C60B C61 O1 41.2(13) . . . . ?
C59A C60A C61 O1 -27.0(5) . . . . ?
C65 O2 C62 C63 -39.6(3) . . . . ?
O2 C62 C63 C64 25.5(3) . . . . ?
C62 C63 C64 C65 -2.8(3) . . . . ?
C62 O2 C65 C64 37.8(3) . . . . ?
C63 C64 C65 O2 -21.1(3) . . . . ?
C2 N1 N2 N3 -0.22(18) . . . . ?
C3 N1 N2 N3 -178.80(13) . . . . ?
N1 N2 N3 C1 0.31(18) . . . . ?
C2 N4 N5 C21 179.01(13) . . . . ?
N2 N3 C1 C2 -0.28(18) . . . . ?
N2 N3 C1 C15 -179.23(14) . . . . ?
N2 N1 C2 C1 0.05(17) . . . . ?
C3 N1 C2 C1 178.33(15) . . . . ?
N2 N1 C2 N4 -179.94(15) . . . . ?
C3 N1 C2 N4 -1.7(3) . . . . ?
N3 C1 C2 N1 0.13(17) . . . . ?
C15 C1 C2 N1 178.94(16) . . . . ?
N3 C1 C2 N4 -179.88(15) . . . . ?
C15 C1 C2 N4 -1.1(3) . . . . ?
N5 N4 C2 N1 -0.8(2) . . . . ?
N5 N4 C2 C1 179.23(15) . . . . ?
N2 N1 C3 C4 90.66(18) . . . . ?
C2 N1 C3 C4 -87.5(2) . . . . ?
N2 N1 C3 C8 -85.61(18) . . . . ?
C2 N1 C3 C8 96.2(2) . . . . ?
C8 C3 C4 C5 1.5(3) . . . . ?
N1 C3 C4 C5 -174.52(15) . . . . ?
C8 C3 C4 C9 -178.26(17) . . . . ?
N1 C3 C4 C9 5.7(2) . . . . ?
C3 C4 C5 C6 -0.4(3) . . . . ?
C9 C4 C5 C6 179.38(19) . . . . ?
C4 C5 C6 C7 -0.9(3) . . . . ?
C5 C6 C7 C8 1.2(3) . . . . ?
C6 C7 C8 C3 -0.1(3) . . . . ?
C6 C7 C8 C12 -177.18(17) . . . . ?
C4 C3 C8 C7 -1.3(3) . . . . ?
N1 C3 C8 C7 174.77(14) . . . . ?
C4 C3 C8 C12 175.71(16) . . . . ?
N1 C3 C8 C12 -8.3(2) . . . . ?
C5 C4 C9 C11 89.1(3) . . . . ?
C3 C4 C9 C11 -91.1(3) . . . . ?
C5 C4 C9 C10 -38.5(3) . . . . ?
C3 C4 C9 C10 141.2(2) . . . . ?
C7 C8 C12 C13 -55.1(2) . . . . ?
C3 C8 C12 C13 128.1(2) . . . . ?
C7 C8 C12 C14 68.1(2) . . . . ?
C3 C8 C12 C14 -108.7(2) . . . . ?
N3 C1 C15 C20 -150.76(16) . . . . ?
C2 C1 C15 C20 30.6(3) . . . . ?
N3 C1 C15 C16 27.2(2) . . . . ?
C2 C1 C15 C16 -151.49(18) . . . . ?
C20 C15 C16 C17 -1.0(3) . . . . ?
C1 C15 C16 C17 -179.03(18) . . . . ?
C15 C16 C17 C18 1.5(3) . . . . ?
C16 C17 C18 C19 -0.7(3) . . . . ?
C17 C18 C19 C20 -0.7(3) . . . . ?
C18 C19 C20 C15 1.2(3) . . . . ?
C16 C15 C20 C19 -0.4(3) . . . . ?
C1 C15 C20 C19 177.59(16) . . . . ?
N4 N5 C21 C26 -170.01(14) . . . . ?
N4 N5 C21 C22 10.9(2) . . . . ?
N5 C21 C22 C23 -178.71(17) . . . . ?
C26 C21 C22 C23 2.2(3) . . . . ?
N5 C21 C22 C27 1.9(3) . . . . ?
C26 C21 C22 C27 -177.19(19) . . . . ?
C21 C22 C23 C24 0.8(3) . . . . ?
C27 C22 C23 C24 -179.8(2) . . . . ?
C22 C23 C24 C25 -2.5(3) . . . . ?
C22 C23 C24 C28 178.6(2) . . . . ?
C23 C24 C25 C26 1.3(3) . . . . ?
C28 C24 C25 C26 -179.76(19) . . . . ?
C24 C25 C26 C21 1.6(3) . . . . ?
C24 C25 C26 C29 -179.01(19) . . . . ?
N5 C21 C26 C25 177.45(16) . . . . ?
C22 C21 C26 C25 -3.4(2) . . . . ?
N5 C21 C26 C29 -2.0(2) . . . . ?
C22 C21 C26 C29 177.22(18) . . . . ?
C25 C24 C28 C28 -124.0(3) . . . 3 ?
C23 C24 C28 C28 54.8(4) . . . 3 ?
C31 N6 N7 N8 0.48(17) . . . . ?
C32 N6 N7 N8 175.53(13) . . . . ?
N6 N7 N8 C30 -0.43(18) . . . . ?
C31 N9 N10 C49 179.61(13) . . . . ?
N7 N8 C30 C31 0.23(18) . . . . ?
N7 N8 C30 C43 179.53(13) . . . . ?
N7 N6 C31 C30 -0.32(16) . . . . ?
C32 N6 C31 C30 -174.23(15) . . . . ?
N7 N6 C31 N9 179.89(14) . . . . ?
C32 N6 C31 N9 6.0(3) . . . . ?
N8 C30 C31 N6 0.06(16) . . . . ?
C43 C30 C31 N6 -179.12(15) . . . . ?
N8 C30 C31 N9 179.85(14) . . . . ?
C43 C30 C31 N9 0.7(3) . . . . ?
N10 N9 C31 N6 3.0(2) . . . . ?
N10 N9 C31 C30 -176.70(15) . . . . ?
N7 N6 C32 C36 -85.74(18) . . . . ?
C31 N6 C32 C36 87.9(2) . . . . ?
N7 N6 C32 C33 89.99(18) . . . . ?
C31 N6 C32 C33 -96.4(2) . . . . ?
C36 C32 C33 C34 -0.1(2) . . . . ?
N6 C32 C33 C34 -175.57(14) . . . . ?
C36 C32 C33 C37 -178.85(16) . . . . ?
N6 C32 C33 C37 5.7(2) . . . . ?
C32 C33 C34 C35 -0.3(2) . . . . ?
C37 C33 C34 C35 178.47(16) . . . . ?
C36 C01J C35 C34 0.4(3) . . . . ?
C33 C34 C35 C01J 0.2(3) . . . . ?
C33 C32 C36 C01J 0.6(3) . . . . ?
N6 C32 C36 C01J 176.11(15) . . . . ?
C33 C32 C36 C40 179.13(17) . . . . ?
N6 C32 C36 C40 -5.4(2) . . . . ?
C35 C01J C36 C32 -0.7(3) . . . . ?
C35 C01J C36 C40 -179.27(18) . . . . ?
C32 C33 C37 C39 -123.11(19) . . . . ?
C34 C33 C37 C39 58.2(2) . . . . ?
C32 C33 C37 C38 113.1(2) . . . . ?
C34 C33 C37 C38 -65.6(2) . . . . ?
C32 C36 C40 C42 -111.0(2) . . . . ?
C01J C36 C40 C42 67.4(2) . . . . ?
C32 C36 C40 C41 125.2(2) . . . . ?
C01J C36 C40 C41 -56.4(3) . . . . ?
N8 C30 C43 C44 173.50(16) . . . . ?
C31 C30 C43 C44 -7.4(3) . . . . ?
N8 C30 C43 C48 -6.6(2) . . . . ?
C31 C30 C43 C48 172.49(17) . . . . ?
C48 C43 C44 C45 0.5(3) . . . . ?
C30 C43 C44 C45 -179.63(17) . . . . ?
C43 C44 C45 C46 -1.1(3) . . . . ?
C44 C45 C46 C47 0.9(3) . . . . ?
C45 C46 C47 C48 0.0(3) . . . . ?
C46 C47 C48 C43 -0.7(3) . . . . ?
C44 C43 C48 C47 0.4(3) . . . . ?
C30 C43 C48 C47 -179.48(18) . . . . ?
N9 N10 C49 C54 -6.5(2) . . . . ?
N9 N10 C49 C50 174.41(14) . . . . ?
N10 C49 C50 C51 179.42(15) . . . . ?
C54 C49 C50 C51 0.2(2) . . . . ?
N10 C49 C50 C55 -1.5(2) . . . . ?
C54 C49 C50 C55 179.36(17) . . . . ?
C49 C50 C51 C52 -0.4(3) . . . . ?
C55 C50 C51 C52 -179.52(18) . . . . ?
C50 C51 C52 C53 -0.1(3) . . . . ?
C50 C51 C52 C56 178.34(19) . . . . ?
C51 C52 C53 C54 0.8(3) . . . . ?
C56 C52 C53 C54 -177.6(2) . . . . ?
C52 C53 C54 C49 -1.0(3) . . . . ?
C52 C53 C54 C57 178.2(2) . . . . ?
N10 C49 C54 C53 -178.63(17) . . . . ?
C50 C49 C54 C53 0.4(3) . . . . ?
N10 C49 C54 C57 2.2(3) . . . . ?
C50 C49 C54 C57 -178.74(18) . . . . ?
C51 C52 C56 C56 137.9(3) . . . 3_656 ?
C53 C52 C56 C56 -43.7(4) . . . 3_656 ?

_refine_diff_density_max         0.493
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.046

####################################################################### 
# 
# 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_yzl719
_database_code_depnum_ccdc_archive 'CCDC 1903895'
loop_
_audit_author_name
_audit_author_address
'Rosario Scopelliti'
;EPFL
Switzerland
;
_audit_update_record             
;
2019-03-18 deposited with the CCDC.	2019-05-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H76 Li2 N10 O6'
_chemical_formula_sum            'C56 H76 Li2 N10 O6'
_chemical_formula_weight         999.14

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'
Li Li 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.2403(2)
_cell_length_b                   16.0729(2)
_cell_length_c                   17.9830(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.9104(17)
_cell_angle_gamma                90
_cell_volume                     3247.07(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    140.00(10)
_cell_measurement_reflns_used    8082
_cell_measurement_theta_min      4.6930
_cell_measurement_theta_max      74.5760

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear intense yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.022
_exptl_crystal_F_000             1072
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.541
_exptl_crystal_size_mid          0.430
_exptl_crystal_size_min          0.060
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-7 0 6 0.0203
7 0 -6 0.0393
2 8 6 0.1753
-2 2 -11 0.2265
0 -8 8 0.1850
-4 4 -8 0.2412
3 -4 10 0.2552
1 -7 -8 0.2167
2 -9 3 0.2116
-7 2 3 0.0836
-2 -3 11 0.2017
_exptl_absorpt_coefficient_mu    0.533
_shelx_estimated_absorpt_T_min   0.761
_shelx_estimated_absorpt_T_max   0.969
_exptl_absorpt_correction_T_min  0.203
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      140.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.2665
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -67.00  30.00   1.00    2.50    --  -43.01  37.00 -90.00   97
  2  ω     23.00  94.00   1.00    2.50    --   43.01-125.00 -30.00   71
  3  ω     36.00 125.00   1.00   10.00    --  109.26 -45.00  30.00   89
  4  ω    124.00 164.00   1.00   10.00    --  109.26  30.00  60.00   40
  5  ω     82.00 128.00   1.00   10.00    --  109.26 -77.00-150.00   46
  6  ω     71.00 116.00   1.00   10.00    --  109.26-111.00-120.00   45
  7  ω     53.00 117.00   1.00   10.00    --  109.26 -45.00 -90.00   64
  8  ω     62.00 103.00   1.00   10.00    --  109.26-111.00  30.00   41
  9  ω     69.00 133.00   1.00   10.00    --  109.26 -77.00  90.00   64
 10  ω     56.00 116.00   1.00   10.00    --  109.26-111.00  90.00   60
 11  ω     25.00  99.00   1.00    2.50    --   43.01-125.00  60.00   74
 12  ω     34.00  60.00   1.00   10.00    --  109.26-111.00-120.00   26
 13  ω     42.00 133.00   1.00   10.00    --  109.26 -45.00-180.00   91
 14  ω    152.00 178.00   1.00   10.00    --  109.26  61.00-180.00   26
 15  ω     84.00 110.00   1.00   10.00    --  109.26  61.00-180.00   26
 16  ω     30.00 174.00   1.00   10.00    --  109.26   0.00-150.00  144
 17  ω   -113.00 -19.00   1.00    2.50    --  -43.01 -37.00  90.00   94
 18  ω   -121.00 -96.00   1.00    2.50    --  -43.01 -99.00-180.00   25
 19  ω   -122.00 -89.00   1.00    2.50    --  -43.01 -99.00-120.00   33
 20  ω   -124.00 -99.00   1.00    2.50    --  -43.01 -99.00 -90.00   25
;
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            23382
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.689
_diffrn_reflns_theta_max         75.453
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6605
_reflns_number_gt                5230
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury 4.0.0 (CCDC, 2018)'
_computing_publication_material  'CIFTab (Shedlrick, 2015)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1161P)²+0.6157P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6605
_refine_ls_number_parameters     430
_refine_ls_number_restraints     348
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0593
_refine_ls_wR_factor_ref         0.1949
_refine_ls_wR_factor_gt          0.1813
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.127
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.10144(13) 0.49454(9) 0.46899(9) 0.0653(4) Uani 1 1 d . . . . .
O2 O 0.1016(7) 0.6382(6) 0.6021(5) 0.073(2) Uani 0.647(17) 1 d D U P A 1
O3 O 0.1167(13) 0.6402(12) 0.5922(10) 0.077(3) Uani 0.353(17) 1 d D U P A 2
O4 O -0.0190(6) 0.6729(4) 0.4426(4) 0.0576(12) Uani 0.561(10) 1 d D U P A 1
O5 O -0.0019(12) 0.6615(7) 0.4329(6) 0.094(3) Uani 0.439(10) 1 d D U P A 2
N1 N 0.36638(11) 0.43507(7) 0.33082(7) 0.0361(3) Uani 1 1 d . . . . .
N2 N 0.46471(13) 0.39641(9) 0.30514(8) 0.0468(3) Uani 1 1 d . . . . .
N3 N 0.47315(13) 0.32439(9) 0.33830(8) 0.0461(3) Uani 1 1 d . . . . .
N4 N 0.20709(12) 0.40377(8) 0.41699(8) 0.0432(3) Uani 1 1 d . . . . .
N5 N 0.19944(14) 0.47907(9) 0.43641(9) 0.0520(4) Uani 1 1 d . . . . .
C1 C 0.38143(13) 0.31496(9) 0.38487(8) 0.0369(3) Uani 1 1 d . . . . .
C2 C 0.31181(13) 0.38615(8) 0.38087(8) 0.0337(3) Uani 1 1 d . . . . .
C3 C 0.37227(15) 0.24091(9) 0.43259(9) 0.0420(4) Uani 1 1 d . . . . .
C4 C 0.46879(18) 0.18587(10) 0.43823(12) 0.0557(5) Uani 1 1 d . . . . .
H4 H 0.537894 0.195815 0.410551 0.067 Uiso 1 1 calc R U . . .
C5 C 0.4634(2) 0.11684(11) 0.48428(14) 0.0684(7) Uani 1 1 d . . . . .
H5 H 0.529011 0.079659 0.487887 0.082 Uiso 1 1 calc R U . . .
C6 C 0.3654(3) 0.10182(12) 0.52421(14) 0.0752(7) Uani 1 1 d . . . . .
H6 H 0.363081 0.054708 0.556037 0.090 Uiso 1 1 calc R U . . .
C7 C 0.2688(3) 0.15513(13) 0.51861(14) 0.0750(7) Uani 1 1 d . . . . .
H7 H 0.199816 0.144240 0.546148 0.090 Uiso 1 1 calc R U . . .
C8 C 0.27266(19) 0.22489(11) 0.47251(11) 0.0554(5) Uani 1 1 d . . . . .
H8 H 0.206260 0.261397 0.468727 0.066 Uiso 1 1 calc R U . . .
C9 C 0.33613(14) 0.51534(9) 0.30035(8) 0.0392(3) Uani 1 1 d . . . . .
C10 C 0.38974(17) 0.58567(10) 0.33233(9) 0.0468(4) Uani 1 1 d . . . . .
C11 C 0.3683(2) 0.66160(11) 0.29732(11) 0.0576(5) Uani 1 1 d . . . . .
H11 H 0.403225 0.710780 0.317646 0.069 Uiso 1 1 calc R U . . .
C12 C 0.2972(2) 0.66651(12) 0.23350(12) 0.0625(5) Uani 1 1 d . . . . .
H12 H 0.285355 0.718681 0.209547 0.075 Uiso 1 1 calc R U . . .
C13 C 0.24270(19) 0.59592(12) 0.20402(11) 0.0598(5) Uani 1 1 d . . . . .
H13 H 0.192380 0.600452 0.160709 0.072 Uiso 1 1 calc R U . . .
C14 C 0.26084(16) 0.51852(10) 0.23710(9) 0.0468(4) Uani 1 1 d . . . . .
C15 C 0.4657(2) 0.58102(11) 0.40358(11) 0.0584(5) Uani 1 1 d . . . . .
H15 H 0.466222 0.521852 0.420769 0.070 Uiso 1 1 calc R U . . .
C16 C 0.4112(3) 0.63367(18) 0.46424(13) 0.0817(7) Uani 1 1 d . . . . .
H16A H 0.328102 0.617203 0.470058 0.122 Uiso 1 1 calc R U . . .
H16B H 0.414600 0.692554 0.450320 0.122 Uiso 1 1 calc R U . . .
H16C H 0.455962 0.625096 0.511320 0.122 Uiso 1 1 calc R U . . .
C17 C 0.5924(2) 0.60631(19) 0.39162(15) 0.0824(7) Uani 1 1 d . . . . .
H17A H 0.594513 0.664509 0.375461 0.124 Uiso 1 1 calc R U . . .
H17B H 0.626068 0.570820 0.353337 0.124 Uiso 1 1 calc R U . . .
H17C H 0.639103 0.600102 0.438274 0.124 Uiso 1 1 calc R U . . .
C18 C 0.20049(19) 0.44181(12) 0.20426(10) 0.0559(5) Uani 1 1 d . . . . .
H18 H 0.220923 0.393383 0.237180 0.067 Uiso 1 1 calc R U . . .
C19 C 0.0652(2) 0.45266(19) 0.20227(17) 0.0878(8) Uani 1 1 d . . . . .
H19A H 0.043217 0.499843 0.170147 0.132 Uiso 1 1 calc R U . . .
H19B H 0.038491 0.463162 0.252728 0.132 Uiso 1 1 calc R U . . .
H19C H 0.027333 0.401945 0.182659 0.132 Uiso 1 1 calc R U . . .
C20 C 0.2426(2) 0.42267(14) 0.12738(13) 0.0706(6) Uani 1 1 d . . . . .
H20A H 0.329086 0.414702 0.129435 0.106 Uiso 1 1 calc R U . . .
H20B H 0.222267 0.469056 0.093945 0.106 Uiso 1 1 calc R U . . .
H20C H 0.203815 0.371807 0.108783 0.106 Uiso 1 1 calc R U . . .
C21 C 0.2061(8) 0.6029(7) 0.6372(5) 0.102(2) Uani 0.647(17) 1 d D U P A 1
H21A H 0.198196 0.541571 0.638780 0.123 Uiso 0.647(17) 1 calc R U P A 1
H21B H 0.276408 0.616598 0.607854 0.123 Uiso 0.647(17) 1 calc R U P A 1
C22 C 0.2226(5) 0.6338(5) 0.7099(3) 0.0853(17) Uani 0.647(17) 1 d D U P A 1
H22A H 0.305886 0.652085 0.719063 0.102 Uiso 0.647(17) 1 calc R U P A 1
H22B H 0.203360 0.590702 0.746990 0.102 Uiso 0.647(17) 1 calc R U P A 1
C23 C 0.1418(6) 0.7035(5) 0.7144(4) 0.0823(17) Uani 0.647(17) 1 d D U P A 1
H23A H 0.185428 0.756419 0.708285 0.099 Uiso 0.647(17) 1 calc R U P A 1
H23B H 0.104211 0.704171 0.763396 0.099 Uiso 0.647(17) 1 calc R U P A 1
C24 C 0.0485(6) 0.6938(6) 0.6533(4) 0.0686(15) Uani 0.647(17) 1 d D U P A 1
H24A H -0.025591 0.669974 0.672603 0.082 Uiso 0.647(17) 1 calc R U P A 1
H24B H 0.029902 0.748021 0.629423 0.082 Uiso 0.647(17) 1 calc R U P A 1
C25 C 0.2308(10) 0.6240(10) 0.6199(7) 0.078(3) Uani 0.353(17) 1 d D U P A 2
H25A H 0.290932 0.646131 0.586067 0.094 Uiso 0.353(17) 1 calc R U P A 2
H25B H 0.243613 0.563407 0.626064 0.094 Uiso 0.353(17) 1 calc R U P A 2
C26 C 0.2382(14) 0.6656(13) 0.6904(10) 0.111(4) Uani 0.353(17) 1 d D U P A 2
H26A H 0.222523 0.625026 0.730370 0.134 Uiso 0.353(17) 1 calc R U P A 2
H26B H 0.319976 0.687317 0.698994 0.134 Uiso 0.353(17) 1 calc R U P A 2
C27 C 0.1595(15) 0.7294(11) 0.6943(10) 0.104(4) Uani 0.353(17) 1 d D U P A 2
H27A H 0.196604 0.783469 0.682360 0.125 Uiso 0.353(17) 1 calc R U P A 2
H27B H 0.123602 0.732728 0.743733 0.125 Uiso 0.353(17) 1 calc R U P A 2
C28 C 0.0730(16) 0.7033(12) 0.6365(10) 0.090(4) Uani 0.353(17) 1 d D U P A 2
H28A H -0.000129 0.683728 0.660163 0.108 Uiso 0.353(17) 1 calc R U P A 2
H28B H 0.051494 0.751755 0.604799 0.108 Uiso 0.353(17) 1 calc R U P A 2
C29 C 0.0484(9) 0.7389(4) 0.4214(4) 0.083(2) Uani 0.561(10) 1 d D U P A 1
H29A H 0.133947 0.723993 0.422654 0.099 Uiso 0.561(10) 1 calc R U P A 1
H29B H 0.036846 0.787107 0.454640 0.099 Uiso 0.561(10) 1 calc R U P A 1
C30 C 0.0073(12) 0.7575(6) 0.3471(6) 0.124(3) Uani 0.561(10) 1 d D U P A 1
H30A H -0.038217 0.810276 0.346842 0.148 Uiso 0.561(10) 1 calc R U P A 1
H30B H 0.076431 0.764964 0.315002 0.148 Uiso 0.561(10) 1 calc R U P A 1
C31 C -0.0660(9) 0.6928(7) 0.3182(5) 0.119(3) Uani 0.561(10) 1 d D U P A 1
H31A H -0.137707 0.715105 0.291663 0.143 Uiso 0.561(10) 1 calc R U P A 1
H31B H -0.022121 0.656433 0.284129 0.143 Uiso 0.561(10) 1 calc R U P A 1
C32 C -0.0941(5) 0.6525(5) 0.3800(3) 0.0828(18) Uani 0.561(10) 1 d D U P A 1
H32A H -0.089272 0.591868 0.370829 0.099 Uiso 0.561(10) 1 calc R U P A 1
H32B H -0.177497 0.665735 0.391595 0.099 Uiso 0.561(10) 1 calc R U P A 1
C33 C 0.0818(10) 0.7125(8) 0.4082(7) 0.094(3) Uani 0.439(10) 1 d D U P A 2
H33A H 0.157601 0.681547 0.404739 0.112 Uiso 0.439(10) 1 calc R U P A 2
H33B H 0.094798 0.758431 0.444238 0.112 Uiso 0.439(10) 1 calc R U P A 2
C34 C 0.0506(10) 0.7454(8) 0.3392(6) 0.095(3) Uani 0.439(10) 1 d D U P A 2
H34A H 0.120880 0.759579 0.309951 0.114 Uiso 0.439(10) 1 calc R U P A 2
H34B H -0.002013 0.794589 0.342809 0.114 Uiso 0.439(10) 1 calc R U P A 2
C35 C -0.0119(13) 0.6733(6) 0.3103(5) 0.108(3) Uani 0.439(10) 1 d D U P A 2
H35A H -0.086611 0.690872 0.284120 0.130 Uiso 0.439(10) 1 calc R U P A 2
H35B H 0.037962 0.644234 0.274086 0.130 Uiso 0.439(10) 1 calc R U P A 2
C36 C -0.0358(14) 0.6238(5) 0.3638(5) 0.109(3) Uani 0.439(10) 1 d D U P A 2
H36A H 0.007820 0.570774 0.358065 0.131 Uiso 0.439(10) 1 calc R U P A 2
H36B H -0.122125 0.611361 0.362625 0.131 Uiso 0.439(10) 1 calc R U P A 2
Li1 Li 0.0225(3) 0.5867(2) 0.5152(2) 0.0602(8) Uani 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 N5 1.289(2) . ?
O1 Li1 1.928(4) . ?
O1 Li1 1.937(4) 3_566 ?
O2 C24 1.429(7) . ?
O2 C21 1.431(7) . ?
O2 Li1 1.956(7) . ?
O3 C25 1.385(12) . ?
O3 C28 1.390(12) . ?
O3 Li1 1.919(11) . ?
O4 C29 1.365(7) . ?
O4 C32 1.423(7) . ?
O4 Li1 1.950(7) . ?
O5 C33 1.335(11) . ?
O5 C36 1.423(11) . ?
O5 Li1 1.920(10) . ?
N1 C2 1.357(2) . ?
N1 N2 1.3620(19) . ?
N1 C9 1.4380(18) . ?
N2 N3 1.304(2) . ?
N3 C1 1.358(2) . ?
N4 N5 1.263(2) . ?
N4 C2 1.392(2) . ?
C1 C2 1.3867(19) . ?
C1 C3 1.473(2) . ?
C3 C8 1.374(3) . ?
C3 C4 1.401(2) . ?
C4 C5 1.387(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.356(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.384(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.396(3) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C14 1.396(2) . ?
C9 C10 1.396(2) . ?
C10 C11 1.391(2) . ?
C10 C15 1.517(2) . ?
C11 C12 1.379(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.386(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.391(2) . ?
C13 H13 0.9500 . ?
C14 C18 1.517(2) . ?
C15 C17 1.503(3) . ?
C15 C16 1.525(3) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C20 1.508(3) . ?
C18 C19 1.530(3) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.406(8) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.446(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.501(7) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.435(12) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.358(12) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.461(12) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.432(9) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.415(9) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.334(8) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.384(11) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.443(10) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.285(10) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
Li1 Li1 2.881(7) 3_566 ?

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
N5 O1 Li1 139.13(17) . . ?
N5 O1 Li1 124.51(15) . 3_566 ?
Li1 O1 Li1 96.36(15) . 3_566 ?
C24 O2 C21 108.6(6) . . ?
C24 O2 Li1 126.2(5) . . ?
C21 O2 Li1 122.0(5) . . ?
C25 O3 C28 105.8(12) . . ?
C25 O3 Li1 131.1(11) . . ?
C28 O3 Li1 123.0(10) . . ?
C29 O4 C32 106.2(5) . . ?
C29 O4 Li1 128.0(5) . . ?
C32 O4 Li1 119.2(5) . . ?
C33 O5 C36 98.2(10) . . ?
C33 O5 Li1 123.8(9) . . ?
C36 O5 Li1 115.7(8) . . ?
C2 N1 N2 110.51(12) . . ?
C2 N1 C9 131.78(13) . . ?
N2 N1 C9 117.67(13) . . ?
N3 N2 N1 107.30(13) . . ?
N2 N3 C1 109.62(13) . . ?
N5 N4 C2 112.97(13) . . ?
N4 N5 O1 112.18(15) . . ?
N3 C1 C2 108.34(13) . . ?
N3 C1 C3 121.23(13) . . ?
C2 C1 C3 130.29(15) . . ?
N1 C2 C1 104.22(13) . . ?
N1 C2 N4 126.83(13) . . ?
C1 C2 N4 128.91(14) . . ?
C8 C3 C4 119.10(16) . . ?
C8 C3 C1 121.98(14) . . ?
C4 C3 C1 118.91(17) . . ?
C5 C4 C3 119.9(2) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C6 C5 C4 120.7(2) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C7 120.0(2) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6 C7 C8 120.0(2) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C3 C8 C7 120.2(2) . . ?
C3 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C14 C9 C10 123.22(14) . . ?
C14 C9 N1 118.20(13) . . ?
C10 C9 N1 118.43(13) . . ?
C11 C10 C9 117.28(15) . . ?
C11 C10 C15 120.62(15) . . ?
C9 C10 C15 122.08(14) . . ?
C12 C11 C10 120.91(16) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C11 C12 C13 120.53(16) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C12 C13 C14 120.79(16) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C13 C14 C9 117.22(15) . . ?
C13 C14 C18 120.20(15) . . ?
C9 C14 C18 122.58(14) . . ?
C17 C15 C10 112.01(18) . . ?
C17 C15 C16 110.92(19) . . ?
C10 C15 C16 110.42(18) . . ?
C17 C15 H15 107.8 . . ?
C10 C15 H15 107.8 . . ?
C16 C15 H15 107.8 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C20 C18 C14 111.88(17) . . ?
C20 C18 C19 110.12(18) . . ?
C14 C18 C19 110.33(18) . . ?
C20 C18 H18 108.1 . . ?
C14 C18 H18 108.1 . . ?
C19 C18 H18 108.1 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 O2 110.6(6) . . ?
C22 C21 H21A 109.5 . . ?
O2 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
O2 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
C21 C22 C23 105.2(5) . . ?
C21 C22 H22A 110.7 . . ?
C23 C22 H22A 110.7 . . ?
C21 C22 H22B 110.7 . . ?
C23 C22 H22B 110.7 . . ?
H22A C22 H22B 108.8 . . ?
C22 C23 C24 107.7(5) . . ?
C22 C23 H23A 110.2 . . ?
C24 C23 H23A 110.2 . . ?
C22 C23 H23B 110.2 . . ?
C24 C23 H23B 110.2 . . ?
H23A C23 H23B 108.5 . . ?
O2 C24 C23 103.8(6) . . ?
O2 C24 H24A 111.0 . . ?
C23 C24 H24A 111.0 . . ?
O2 C24 H24B 111.0 . . ?
C23 C24 H24B 111.0 . . ?
H24A C24 H24B 109.0 . . ?
O3 C25 C26 104.8(11) . . ?
O3 C25 H25A 110.8 . . ?
C26 C25 H25A 110.8 . . ?
O3 C25 H25B 110.8 . . ?
C26 C25 H25B 110.8 . . ?
H25A C25 H25B 108.9 . . ?
C27 C26 C25 112.2(13) . . ?
C27 C26 H26A 109.2 . . ?
C25 C26 H26A 109.2 . . ?
C27 C26 H26B 109.2 . . ?
C25 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
C26 C27 C28 99.6(13) . . ?
C26 C27 H27A 111.9 . . ?
C28 C27 H27A 111.9 . . ?
C26 C27 H27B 111.9 . . ?
C28 C27 H27B 111.9 . . ?
H27A C27 H27B 109.6 . . ?
O3 C28 C27 112.2(13) . . ?
O3 C28 H28A 109.2 . . ?
C27 C28 H28A 109.2 . . ?
O3 C28 H28B 109.2 . . ?
C27 C28 H28B 109.2 . . ?
H28A C28 H28B 107.9 . . ?
O4 C29 C30 105.0(7) . . ?
O4 C29 H29A 110.8 . . ?
C30 C29 H29A 110.8 . . ?
O4 C29 H29B 110.8 . . ?
C30 C29 H29B 110.8 . . ?
H29A C29 H29B 108.8 . . ?
C31 C30 C29 110.8(7) . . ?
C31 C30 H30A 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
C32 C31 C30 101.7(7) . . ?
C32 C31 H31A 111.4 . . ?
C30 C31 H31A 111.4 . . ?
C32 C31 H31B 111.4 . . ?
C30 C31 H31B 111.4 . . ?
H31A C31 H31B 109.3 . . ?
C31 C32 O4 113.4(5) . . ?
C31 C32 H32A 108.9 . . ?
O4 C32 H32A 108.9 . . ?
C31 C32 H32B 108.9 . . ?
O4 C32 H32B 108.9 . . ?
H32A C32 H32B 107.7 . . ?
O5 C33 C34 111.9(9) . . ?
O5 C33 H33A 109.2 . . ?
C34 C33 H33A 109.2 . . ?
O5 C33 H33B 109.2 . . ?
C34 C33 H33B 109.2 . . ?
H33A C33 H33B 107.9 . . ?
C33 C34 C35 97.0(10) . . ?
C33 C34 H34A 112.4 . . ?
C35 C34 H34A 112.4 . . ?
C33 C34 H34B 112.4 . . ?
C35 C34 H34B 112.4 . . ?
H34A C34 H34B 109.9 . . ?
C36 C35 C34 109.9(9) . . ?
C36 C35 H35A 109.7 . . ?
C34 C35 H35A 109.7 . . ?
C36 C35 H35B 109.7 . . ?
C34 C35 H35B 109.7 . . ?
H35A C35 H35B 108.2 . . ?
C35 C36 O5 109.5(8) . . ?
C35 C36 H36A 109.8 . . ?
O5 C36 H36A 109.8 . . ?
C35 C36 H36B 109.8 . . ?
O5 C36 H36B 109.8 . . ?
H36A C36 H36B 108.2 . . ?
O3 Li1 O5 109.7(8) . . ?
O3 Li1 O1 113.9(5) . . ?
O5 Li1 O1 101.9(4) . . ?
O1 Li1 O1 83.64(15) . 3_566 ?
O1 Li1 O4 111.2(3) . . ?
O1 Li1 O4 114.8(2) 3_566 . ?
O1 Li1 O2 117.8(3) . . ?
O1 Li1 O2 118.5(4) 3_566 . ?
O4 Li1 O2 109.0(4) . . ?
O3 Li1 Li1 131.3(6) . 3_566 ?
O5 Li1 Li1 116.1(4) . 3_566 ?
O1 Li1 Li1 41.94(10) . 3_566 ?
O1 Li1 Li1 41.70(11) 3_566 3_566 ?
O4 Li1 Li1 121.6(3) . 3_566 ?
O2 Li1 Li1 129.3(4) . 3_566 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 N2 N3 -0.24(17) . . . . ?
C9 N1 N2 N3 -178.15(13) . . . . ?
N1 N2 N3 C1 0.46(17) . . . . ?
C2 N4 N5 O1 179.27(14) . . . . ?
Li1 O1 N5 N4 178.7(2) . . . . ?
Li1 O1 N5 N4 -1.4(3) 3_566 . . . ?
N2 N3 C1 C2 -0.51(17) . . . . ?
N2 N3 C1 C3 -176.73(13) . . . . ?
N2 N1 C2 C1 -0.06(15) . . . . ?
C9 N1 C2 C1 177.45(14) . . . . ?
N2 N1 C2 N4 -177.85(14) . . . . ?
C9 N1 C2 N4 -0.3(2) . . . . ?
N3 C1 C2 N1 0.34(15) . . . . ?
C3 C1 C2 N1 176.11(14) . . . . ?
N3 C1 C2 N4 178.06(14) . . . . ?
C3 C1 C2 N4 -6.2(2) . . . . ?
N5 N4 C2 N1 -39.4(2) . . . . ?
N5 N4 C2 C1 143.31(16) . . . . ?
N3 C1 C3 C8 -171.17(15) . . . . ?
C2 C1 C3 C8 13.5(2) . . . . ?
N3 C1 C3 C4 9.8(2) . . . . ?
C2 C1 C3 C4 -165.51(15) . . . . ?
C8 C3 C4 C5 -0.7(3) . . . . ?
C1 C3 C4 C5 178.38(15) . . . . ?
C3 C4 C5 C6 -0.1(3) . . . . ?
C4 C5 C6 C7 0.8(3) . . . . ?
C5 C6 C7 C8 -0.7(4) . . . . ?
C4 C3 C8 C7 0.7(3) . . . . ?
C1 C3 C8 C7 -178.32(18) . . . . ?
C6 C7 C8 C3 0.0(3) . . . . ?
C2 N1 C9 C14 -87.5(2) . . . . ?
N2 N1 C9 C14 89.84(19) . . . . ?
C2 N1 C9 C10 96.8(2) . . . . ?
N2 N1 C9 C10 -85.88(19) . . . . ?
C14 C9 C10 C11 -1.8(3) . . . . ?
N1 C9 C10 C11 173.70(17) . . . . ?
C14 C9 C10 C15 176.50(19) . . . . ?
N1 C9 C10 C15 -8.0(3) . . . . ?
C9 C10 C11 C12 -0.2(3) . . . . ?
C15 C10 C11 C12 -178.5(2) . . . . ?
C10 C11 C12 C13 1.8(4) . . . . ?
C11 C12 C13 C14 -1.5(4) . . . . ?
C12 C13 C14 C9 -0.4(3) . . . . ?
C12 C13 C14 C18 179.9(2) . . . . ?
C10 C9 C14 C13 2.1(3) . . . . ?
N1 C9 C14 C13 -173.45(17) . . . . ?
C10 C9 C14 C18 -178.24(18) . . . . ?
N1 C9 C14 C18 6.3(3) . . . . ?
C11 C10 C15 C17 -64.6(3) . . . . ?
C9 C10 C15 C17 117.2(2) . . . . ?
C11 C10 C15 C16 59.6(3) . . . . ?
C9 C10 C15 C16 -118.7(2) . . . . ?
C13 C14 C18 C20 64.0(3) . . . . ?
C9 C14 C18 C20 -115.7(2) . . . . ?
C13 C14 C18 C19 -58.9(3) . . . . ?
C9 C14 C18 C19 121.4(2) . . . . ?
C24 O2 C21 C22 0.1(12) . . . . ?
Li1 O2 C21 C22 -160.7(8) . . . . ?
O2 C21 C22 C23 -12.6(10) . . . . ?
C21 C22 C23 C24 19.9(8) . . . . ?
C21 O2 C24 C23 11.9(10) . . . . ?
Li1 O2 C24 C23 171.6(7) . . . . ?
C22 C23 C24 O2 -19.8(8) . . . . ?
C28 O3 C25 C26 13(2) . . . . ?
Li1 O3 C25 C26 -162.2(18) . . . . ?
O3 C25 C26 C27 -23.9(19) . . . . ?
C25 C26 C27 C28 22.4(18) . . . . ?
C25 O3 C28 C27 0(2) . . . . ?
Li1 O3 C28 C27 175.9(14) . . . . ?
C26 C27 C28 O3 -14(2) . . . . ?
C32 O4 C29 C30 2.2(9) . . . . ?
Li1 O4 C29 C30 152.9(7) . . . . ?
O4 C29 C30 C31 -12.4(12) . . . . ?
C29 C30 C31 C32 17.4(12) . . . . ?
C30 C31 C32 O4 -16.2(11) . . . . ?
C29 O4 C32 C31 9.4(11) . . . . ?
Li1 O4 C32 C31 -144.4(7) . . . . ?
C36 O5 C33 C34 37.8(14) . . . . ?
Li1 O5 C33 C34 166.4(10) . . . . ?
O5 C33 C34 C35 -34.6(14) . . . . ?
C33 C34 C35 C36 16.1(14) . . . . ?
C34 C35 C36 O5 5.3(16) . . . . ?
C33 O5 C36 C35 -25.1(15) . . . . ?
Li1 O5 C36 C35 -159.0(10) . . . . ?

_refine_diff_density_max         0.315
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.044



####################################################################### 
# 
# 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_yzl797
_database_code_depnum_ccdc_archive 'CCDC 1903897'
loop_
_audit_author_name
_audit_author_address
'Rosario Scopelliti'
;EPFL
Switzerland
;
_audit_update_record             
;
2019-03-18 deposited with the CCDC.	2019-05-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C98 H144 K2 N10 O10'
_chemical_formula_sum            'C98 H144 K2 N10 O10'
_chemical_formula_weight         1700.42

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'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.4584(12)
_cell_length_b                   13.8311(12)
_cell_length_c                   16.8496(14)
_cell_angle_alpha                83.132(7)
_cell_angle_beta                 89.742(7)
_cell_angle_gamma                66.134(9)
_cell_volume                     2633.0(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    140.01(10)
_cell_measurement_reflns_used    2659
_cell_measurement_theta_min      3.5210
_cell_measurement_theta_max      68.0830

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear intense red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.072
_exptl_crystal_F_000             920
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.602
_exptl_crystal_size_mid          0.238
_exptl_crystal_size_min          0.185
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -8 -2 0.1750
5 2 9 0.0950
4 5 9 0.0910
-5 -3 -9 0.1264
-4 -5 -9 0.1250
8 4 3 0.1163
7 -1 3 0.1352
-2 -9 -1 0.1640
-8 -5 -3 0.0693
7 7 3 0.1081
1 -4 -9 0.1571
1 -8 -1 0.1724
1 0 -11 0.1468
-1 5 9 0.2525
4 3 -9 0.1357
5 1 -9 0.1404
5 -2 -8 0.1572
-3 -5 8 0.1164
0 1 11 0.0884
1 -2 10 0.1055
1 -5 7 0.1399
-3 -8 3 0.1464
8 2 0 0.1319
7 7 0 0.1141
-2 6 -3 0.4072
6 5 -5 0.1194
7 4 -6 0.1189
7 0 -5 0.1454
3 -6 -1 0.1718
8 5 -2 0.1080
7 0 -2 0.1357
7 6 -2 0.1046
-4 -2 9 0.0850
-5 -6 7 0.1090
_exptl_absorpt_coefficient_mu    1.233
_shelx_estimated_absorpt_T_min   0.524
_shelx_estimated_absorpt_T_max   0.804
_exptl_absorpt_correction_T_min  0.512
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      140.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_detector_area_resol_mean 5.2817
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -15.00  34.00   1.00   10.00    --  -40.91  77.00-120.00   49
  2  ω   -104.00 -16.00   1.00   10.00    --  -40.91 -38.00 150.00   88
  3  ω    -65.00  33.00   1.00   10.00    --  -40.91  38.00 -30.00   98
  4  ω    -91.00  -3.00   1.00   10.00    --  -40.91 125.00 -30.00   88
  5  ω    -44.00  -4.00   1.00   10.00    --  -40.91 125.00  60.00   40
  6  ω     13.00  55.00   1.00   10.00    --   40.91  77.00 120.00   42
  7  ω     87.00 122.00   1.00   10.00    --   40.91-171.00 -79.00   35
  8  ω     64.00 131.00   1.00   40.00    --  111.85 -30.00  90.00   67
  9  ω     44.00 132.00   1.00   40.00    --  111.85 -61.00   0.00   88
 10  ω     36.00 140.00   1.00   40.00    --  111.85 -30.00 -90.00  104
 11  ω     87.00 175.00   1.00   40.00    --  111.85  45.00  90.00   88
 12  ω     89.00 130.00   1.00   40.00    --  111.85  30.00 -90.00   41
 13  ω     87.00 165.00   1.00   40.00    --  111.85  45.00 150.00   78
 14  ω     45.00 118.00   1.00   40.00    --  111.85-125.00 -90.00   73
 15  ω     41.00 105.00   1.00   40.00    --  111.85-125.00 -30.00   64
 16  ω     86.00 118.00   1.00   40.00    --  111.85-125.00  90.00   32
 17  ω     82.00 109.00   1.00   40.00    --  111.85-125.00-180.00   27
 18  ω     45.00 106.00   1.00   40.00    --  111.85 -94.00 -30.00   61
 19  ω     34.00  64.00   1.00   40.00    --  111.85 -94.00 -90.00   30
 20  ω     79.00 141.00   1.00   40.00    --  111.85 -77.00  60.00   62
;
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            18769
_diffrn_reflns_av_unetI/netI     0.1191
_diffrn_reflns_av_R_equivalents  0.0633
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.644
_diffrn_reflns_theta_max         76.009
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             10601
_reflns_number_gt                5116
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury 4.0.0 (CCDC, 2018)'
_computing_publication_material  'CIFTab (Sheldrick, 2015)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1551P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10601
_refine_ls_number_parameters     706
_refine_ls_number_restraints     1361
_refine_ls_R_factor_all          0.1591
_refine_ls_R_factor_gt           0.0951
_refine_ls_wR_factor_ref         0.3248
_refine_ls_wR_factor_gt          0.2621
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_restrained_S_all      0.938
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.31680(10) 0.55648(8) 0.29194(6) 0.0559(3) Uani 1 1 d . . . . .
O1 O 0.2944(4) 0.5263(4) 0.1401(2) 0.0812(12) Uani 1 1 d . . . . .
O2 O 0.1716(4) 0.7630(3) 0.2987(3) 0.0760(11) Uani 1 1 d . . . . .
O3 O 0.331(3) 0.5358(18) 0.4512(14) 0.107(4) Uani 0.521(11) 1 d D U P A 1
O4 O 0.329(4) 0.529(2) 0.4593(15) 0.103(4) Uani 0.479(11) 1 d D U P A 2
O5 O 0.0985(14) 0.5456(10) 0.2874(8) 0.087(3) Uani 0.706(17) 1 d D U P A 1
O6 O 0.093(4) 0.568(2) 0.304(2) 0.084(4) Uani 0.294(17) 1 d D U P A 2
O7 O 0.368(2) 0.3491(15) 0.3310(16) 0.096(3) Uani 0.59(3) 1 d D U P A 2
O8 O 0.368(3) 0.332(2) 0.327(3) 0.097(4) Uani 0.41(3) 1 d D U P A 1
N1 N 0.5363(3) 0.7043(3) 0.2078(2) 0.0494(9) Uani 1 1 d . . . . .
N2 N 0.4753(4) 0.6440(3) 0.2358(3) 0.0570(10) Uani 1 1 d . . . . .
N3 N 0.5489(4) 0.5426(3) 0.2373(3) 0.0568(10) Uani 1 1 d . . . . .
N4 N 0.7325(4) 0.6675(3) 0.1571(2) 0.0499(9) Uani 1 1 d . . . . .
N5 N 0.7090(4) 0.7716(3) 0.1573(2) 0.0484(8) Uani 1 1 d . . . . .
C1 C 0.6544(4) 0.5358(3) 0.2105(3) 0.0496(10) Uani 1 1 d . . . . .
C2 C 0.6493(4) 0.6396(3) 0.1897(3) 0.0477(9) Uani 1 1 d . . . . .
C3 C 0.7521(5) 0.4331(3) 0.2061(3) 0.0554(11) Uani 1 1 d . . . . .
C4 C 0.7331(6) 0.3396(4) 0.2119(4) 0.0695(15) Uani 1 1 d . . . . .
H4 H 0.655867 0.343415 0.218778 0.083 Uiso 1 1 calc R U . . .
C5 C 0.8248(7) 0.2416(4) 0.2078(4) 0.0836(18) Uani 1 1 d . . . . .
H5 H 0.809900 0.179110 0.211723 0.100 Uiso 1 1 calc R U . . .
C6 C 0.9382(7) 0.2344(4) 0.1981(4) 0.0826(18) Uani 1 1 d . . . . .
H6 H 1.001308 0.167351 0.194940 0.099 Uiso 1 1 calc R U . . .
C7 C 0.9582(6) 0.3265(4) 0.1929(3) 0.0728(16) Uani 1 1 d . . . . .
H7 H 1.035805 0.322224 0.186832 0.087 Uiso 1 1 calc R U . . .
C8 C 0.8668(5) 0.4244(4) 0.1966(3) 0.0585(12) Uani 1 1 d . . . . .
H8 H 0.882161 0.486689 0.192529 0.070 Uiso 1 1 calc R U . . .
C9 C 0.4677(4) 0.8177(3) 0.1908(3) 0.0498(10) Uani 1 1 d . . . . .
C10 C 0.4275(4) 0.8612(3) 0.1124(3) 0.0521(10) Uani 1 1 d . . . . .
C11 C 0.3535(5) 0.9689(4) 0.0986(3) 0.0598(12) Uani 1 1 d . . . . .
H11 H 0.323528 1.000645 0.045717 0.072 Uiso 1 1 calc R U . . .
C12 C 0.3229(5) 1.0304(4) 0.1603(4) 0.0651(13) Uani 1 1 d . . . . .
H12 H 0.272839 1.104021 0.149371 0.078 Uiso 1 1 calc R U . . .
C13 C 0.3638(5) 0.9864(4) 0.2375(3) 0.0639(13) Uani 1 1 d . . . . .
H13 H 0.341840 1.029698 0.279567 0.077 Uiso 1 1 calc R U . . .
C14 C 0.4380(5) 0.8777(4) 0.2544(3) 0.0585(12) Uani 1 1 d . . . . .
C15 C 0.4610(5) 0.7956(4) 0.0434(3) 0.0566(11) Uani 1 1 d . . . . .
H15 H 0.519288 0.722658 0.065061 0.068 Uiso 1 1 calc R U . . .
C16 C 0.3545(6) 0.7836(5) 0.0076(4) 0.0781(16) Uani 1 1 d . . . . .
H16A H 0.321382 0.749392 0.049153 0.117 Uiso 1 1 calc R U . . .
H16B H 0.379360 0.739634 -0.036090 0.117 Uiso 1 1 calc R U . . .
H16C H 0.294808 0.854149 -0.013112 0.117 Uiso 1 1 calc R U . . .
C17 C 0.5197(6) 0.8411(5) -0.0215(4) 0.0747(16) Uani 1 1 d . . . . .
H17A H 0.463610 0.911812 -0.045290 0.112 Uiso 1 1 calc R U . . .
H17B H 0.544893 0.793664 -0.063084 0.112 Uiso 1 1 calc R U . . .
H17C H 0.588139 0.847061 0.002043 0.112 Uiso 1 1 calc R U . . .
C18 C 0.4823(6) 0.8274(4) 0.3399(3) 0.0699(14) Uani 1 1 d . . . . .
H18A H 0.492734 0.751647 0.340654 0.084 Uiso 0.430(17) 1 calc R U P B 2
H18 H 0.548568 0.756541 0.337021 0.084 Uiso 0.570(17) 1 calc R U P B 1
C19 C 0.5936(16) 0.8193(17) 0.3615(9) 0.084(6) Uani 0.430(17) 1 d . . P B 2
H19A H 0.645082 0.799274 0.316698 0.126 Uiso 0.430(17) 1 calc R U P B 2
H19B H 0.626252 0.764821 0.408008 0.126 Uiso 0.430(17) 1 calc R U P B 2
H19C H 0.587830 0.888133 0.375098 0.126 Uiso 0.430(17) 1 calc R U P B 2
C20 C 0.5356(14) 0.9013(13) 0.3816(7) 0.084(4) Uani 0.570(17) 1 d . . P B 1
H20A H 0.594782 0.912515 0.347667 0.126 Uiso 0.570(17) 1 calc R U P B 1
H20B H 0.572011 0.865120 0.434346 0.126 Uiso 0.570(17) 1 calc R U P B 1
H20C H 0.471937 0.970333 0.387502 0.126 Uiso 0.570(17) 1 calc R U P B 1
C21 C 0.3857(15) 0.8723(16) 0.4033(9) 0.079(5) Uani 0.430(17) 1 d . . P B 2
H21A H 0.379869 0.942585 0.413381 0.118 Uiso 0.430(17) 1 calc R U P B 2
H21B H 0.408073 0.823439 0.453367 0.118 Uiso 0.430(17) 1 calc R U P B 2
H21C H 0.309584 0.878772 0.382254 0.118 Uiso 0.430(17) 1 calc R U P B 2
C22 C 0.3965(13) 0.8093(13) 0.3846(7) 0.081(4) Uani 0.570(17) 1 d . . P B 1
H22A H 0.330981 0.877545 0.389726 0.121 Uiso 0.570(17) 1 calc R U P B 1
H22B H 0.430183 0.773003 0.437980 0.121 Uiso 0.570(17) 1 calc R U P B 1
H22C H 0.368005 0.764547 0.357766 0.121 Uiso 0.570(17) 1 calc R U P B 1
C23 C 0.7839(4) 0.8063(3) 0.1160(3) 0.0472(9) Uani 1 1 d . . . . .
C24 C 0.8605(4) 0.7585(3) 0.0539(3) 0.0514(10) Uani 1 1 d . . . . .
C25 C 0.9306(4) 0.8069(3) 0.0205(3) 0.0537(11) Uani 1 1 d . . . . .
H25 H 0.980224 0.774432 -0.020359 0.064 Uiso 1 1 calc R U . . .
C26 C 0.9342(4) 0.8995(3) 0.0420(3) 0.0554(11) Uani 1 1 d . . . . .
C27 C 0.8531(4) 0.9487(3) 0.1009(3) 0.0530(11) Uani 1 1 d . . . . .
H27 H 0.849525 1.013919 0.115899 0.064 Uiso 1 1 calc R U . . .
C28 C 0.7810(4) 0.9052(3) 0.1362(3) 0.0485(10) Uani 1 1 d . . . . .
C29 C 0.8649(5) 0.6606(4) 0.0209(3) 0.0628(13) Uani 1 1 d . . . . .
H29A H 0.905599 0.597706 0.060210 0.094 Uiso 1 1 calc R U . . .
H29B H 0.907248 0.652670 -0.028667 0.094 Uiso 1 1 calc R U . . .
H29C H 0.784712 0.667722 0.009841 0.094 Uiso 1 1 calc R U . . .
C30 C 1.0174(6) 0.9427(4) 0.0066(4) 0.0718(16) Uani 1 1 d . . . . .
H30A H 1.090123 0.911376 0.041447 0.086 Uiso 1 1 calc R U . . .
H30B H 1.038353 0.915776 -0.045718 0.086 Uiso 1 1 calc R U . . .
C31 C 0.6974(5) 0.9608(3) 0.1976(3) 0.0562(12) Uani 1 1 d . . . . .
H31A H 0.619103 0.964089 0.185085 0.084 Uiso 1 1 calc R U . . .
H31B H 0.693049 1.033273 0.196576 0.084 Uiso 1 1 calc R U . . .
H31C H 0.725648 0.921150 0.250865 0.084 Uiso 1 1 calc R U . . .
C32 C 0.1864(5) 0.5560(5) 0.0955(3) 0.0746(15) Uani 1 1 d . . . . .
H32A H 0.125736 0.621823 0.112105 0.089 Uiso 1 1 calc R U . . .
H32B H 0.157875 0.498553 0.104294 0.089 Uiso 1 1 calc R U . . .
C33 C 0.2107(5) 0.5744(5) 0.0094(3) 0.0672(13) Uani 1 1 d . . . . .
H33A H 0.198710 0.649416 -0.006681 0.081 Uiso 1 1 calc R U . . .
H33B H 0.160075 0.556080 -0.025695 0.081 Uiso 1 1 calc R U . . .
C34 C 0.3374(6) 0.5001(5) 0.0068(4) 0.0756(15) Uani 1 1 d . . . . .
H34A H 0.345296 0.428324 -0.002708 0.091 Uiso 1 1 calc R U . . .
H34B H 0.376485 0.527664 -0.035856 0.091 Uiso 1 1 calc R U . . .
C35 C 0.3884(6) 0.4968(6) 0.0873(4) 0.0820(18) Uani 1 1 d . . . . .
H35A H 0.447746 0.424204 0.105968 0.098 Uiso 1 1 calc R U . . .
H35B H 0.426970 0.547142 0.085157 0.098 Uiso 1 1 calc R U . . .
C36 C 0.1625(6) 0.8251(5) 0.2222(4) 0.0742(16) Uani 1 1 d . . . . .
H36A H 0.125481 0.801393 0.181140 0.089 Uiso 1 1 calc R U . . .
H36B H 0.241283 0.817764 0.205156 0.089 Uiso 1 1 calc R U . . .
C37 C 0.0873(6) 0.9394(4) 0.2335(5) 0.0871(19) Uani 1 1 d . . . . .
H37A H 0.135066 0.974661 0.253332 0.104 Uiso 1 1 calc R U . . .
H37B H 0.044058 0.980946 0.182983 0.104 Uiso 1 1 calc R U . . .
C38 C 0.0045(7) 0.9264(5) 0.2953(5) 0.092(2) Uani 1 1 d . . . . .
H38A H -0.061348 0.916255 0.270432 0.111 Uiso 1 1 calc R U . . .
H38B H -0.027467 0.988812 0.325180 0.111 Uiso 1 1 calc R U . . .
C39 C 0.0834(7) 0.8269(5) 0.3493(4) 0.0867(19) Uani 1 1 d . . . . .
H39A H 0.120734 0.845844 0.393223 0.104 Uiso 1 1 calc R U . . .
H39B H 0.037530 0.787500 0.372913 0.104 Uiso 1 1 calc R U . . .
C40 C 0.276(2) 0.6232(14) 0.4962(8) 0.119(4) Uani 0.521(11) 1 d D U P A 1
H40A H 0.189717 0.651346 0.488128 0.143 Uiso 0.521(11) 1 calc R U P A 1
H40B H 0.301225 0.681251 0.477876 0.143 Uiso 0.521(11) 1 calc R U P A 1
C41 C 0.311(2) 0.5852(12) 0.5823(8) 0.115(4) Uani 0.521(11) 1 d D U P A 1
H41A H 0.382439 0.594471 0.597497 0.137 Uiso 0.521(11) 1 calc R U P A 1
H41B H 0.246733 0.623127 0.616782 0.137 Uiso 0.521(11) 1 calc R U P A 1
C42 C 0.3330(19) 0.4719(12) 0.5876(7) 0.113(4) Uani 0.521(11) 1 d D U P A 1
H42A H 0.272134 0.457658 0.618630 0.136 Uiso 0.521(11) 1 calc R U P A 1
H42B H 0.410859 0.427100 0.614527 0.136 Uiso 0.521(11) 1 calc R U P A 1
C43 C 0.329(2) 0.4478(16) 0.5039(8) 0.117(4) Uani 0.521(11) 1 d D U P A 1
H43A H 0.398291 0.381870 0.495948 0.140 Uiso 0.521(11) 1 calc R U P A 1
H43B H 0.257214 0.437299 0.492961 0.140 Uiso 0.521(11) 1 calc R U P A 1
C44 C 0.359(2) 0.6101(14) 0.4858(9) 0.105(4) Uani 0.479(11) 1 d D U P A 2
H44A H 0.337193 0.672965 0.444460 0.127 Uiso 0.479(11) 1 calc R U P A 2
H44B H 0.444482 0.582310 0.499860 0.127 Uiso 0.479(11) 1 calc R U P A 2
C45 C 0.288(2) 0.6367(18) 0.5579(12) 0.129(5) Uani 0.479(11) 1 d D U P A 2
H45A H 0.340124 0.625880 0.605437 0.155 Uiso 0.479(11) 1 calc R U P A 2
H45B H 0.231065 0.712093 0.549725 0.155 Uiso 0.479(11) 1 calc R U P A 2
C46 C 0.226(2) 0.5653(15) 0.5697(10) 0.121(4) Uani 0.479(11) 1 d D U P A 2
H46A H 0.145268 0.599962 0.544895 0.145 Uiso 0.479(11) 1 calc R U P A 2
H46B H 0.222096 0.542442 0.627259 0.145 Uiso 0.479(11) 1 calc R U P A 2
C47 C 0.302(2) 0.4735(16) 0.5279(13) 0.120(4) Uani 0.479(11) 1 d D U P A 2
H47A H 0.373558 0.425949 0.560800 0.143 Uiso 0.479(11) 1 calc R U P A 2
H47B H 0.258672 0.431465 0.512868 0.143 Uiso 0.479(11) 1 calc R U P A 2
C48 C -0.0084(15) 0.638(2) 0.2591(12) 0.074(3) Uani 0.706(17) 1 d D U P A 1
H48A H -0.042958 0.624541 0.210958 0.089 Uiso 0.706(17) 1 calc R U P A 1
H48B H 0.009087 0.701250 0.245022 0.089 Uiso 0.706(17) 1 calc R U P A 1
C49 C -0.0935(13) 0.6561(11) 0.3259(9) 0.085(3) Uani 0.706(17) 1 d D U P A 1
H49A H -0.121940 0.730400 0.338183 0.103 Uiso 0.706(17) 1 calc R U P A 1
H49B H -0.161792 0.641452 0.311229 0.103 Uiso 0.706(17) 1 calc R U P A 1
C50 C -0.0228(11) 0.5789(11) 0.3957(7) 0.104(4) Uani 0.706(17) 1 d D U P A 1
H50A H 0.012049 0.613219 0.429829 0.125 Uiso 0.706(17) 1 calc R U P A 1
H50B H -0.072063 0.550321 0.428572 0.125 Uiso 0.706(17) 1 calc R U P A 1
C51 C 0.0702(12) 0.4930(11) 0.3580(8) 0.100(4) Uani 0.706(17) 1 d D U P A 1
H51A H 0.140303 0.455731 0.395015 0.119 Uiso 0.706(17) 1 calc R U P A 1
H51B H 0.040991 0.440214 0.343809 0.119 Uiso 0.706(17) 1 calc R U P A 1
C52 C -0.022(4) 0.639(6) 0.268(3) 0.083(6) Uani 0.294(17) 1 d D U P A 2
H52A H -0.038867 0.615279 0.218170 0.099 Uiso 0.294(17) 1 calc R U P A 2
H52B H -0.028352 0.712627 0.256605 0.099 Uiso 0.294(17) 1 calc R U P A 2
C53 C -0.104(4) 0.630(3) 0.332(3) 0.090(6) Uani 0.294(17) 1 d D U P A 2
H53A H -0.112971 0.679874 0.371636 0.108 Uiso 0.294(17) 1 calc R U P A 2
H53B H -0.182437 0.643956 0.308683 0.108 Uiso 0.294(17) 1 calc R U P A 2
C54 C -0.043(2) 0.517(2) 0.3697(17) 0.097(5) Uani 0.294(17) 1 d D U P A 2
H54A H -0.089838 0.475548 0.360142 0.117 Uiso 0.294(17) 1 calc R U P A 2
H54B H -0.030049 0.512836 0.428130 0.117 Uiso 0.294(17) 1 calc R U P A 2
C55 C 0.073(3) 0.474(2) 0.330(2) 0.092(5) Uani 0.294(17) 1 d D U P A 2
H55A H 0.136165 0.423374 0.367889 0.110 Uiso 0.294(17) 1 calc R U P A 2
H55B H 0.067112 0.437453 0.283718 0.110 Uiso 0.294(17) 1 calc R U P A 2
C56 C 0.4626(17) 0.2608(13) 0.3778(10) 0.110(4) Uani 0.59(3) 1 d D U P A 2
H56A H 0.429527 0.218166 0.413021 0.132 Uiso 0.59(3) 1 calc R U P A 2
H56B H 0.505401 0.288365 0.411836 0.132 Uiso 0.59(3) 1 calc R U P A 2
C57 C 0.5460(18) 0.1914(16) 0.3217(10) 0.123(5) Uani 0.59(3) 1 d D U P A 2
H57A H 0.572659 0.114457 0.340932 0.147 Uiso 0.59(3) 1 calc R U P A 2
H57B H 0.614962 0.208947 0.312189 0.147 Uiso 0.59(3) 1 calc R U P A 2
C58 C 0.4623(19) 0.2258(18) 0.2483(14) 0.110(4) Uani 0.59(3) 1 d D U P A 2
H58A H 0.489285 0.265563 0.205823 0.132 Uiso 0.59(3) 1 calc R U P A 2
H58B H 0.461494 0.162160 0.227394 0.132 Uiso 0.59(3) 1 calc R U P A 2
C59 C 0.339(2) 0.296(2) 0.2704(17) 0.101(4) Uani 0.59(3) 1 d D U P A 2
H59A H 0.293438 0.347336 0.224186 0.122 Uiso 0.59(3) 1 calc R U P A 2
H59B H 0.296115 0.253488 0.292406 0.122 Uiso 0.59(3) 1 calc R U P A 2
C60 C 0.492(3) 0.2867(16) 0.351(2) 0.116(5) Uani 0.41(3) 1 d D U P A 1
H60A H 0.506494 0.294840 0.406781 0.140 Uiso 0.41(3) 1 calc R U P A 1
H60B H 0.537459 0.316357 0.314576 0.140 Uiso 0.41(3) 1 calc R U P A 1
C61 C 0.517(4) 0.1719(17) 0.3401(19) 0.129(6) Uani 0.41(3) 1 d D U P A 1
H61A H 0.600950 0.123082 0.350391 0.155 Uiso 0.41(3) 1 calc R U P A 1
H61B H 0.466759 0.143727 0.372107 0.155 Uiso 0.41(3) 1 calc R U P A 1
C62 C 0.481(3) 0.199(2) 0.2526(19) 0.105(5) Uani 0.41(3) 1 d D U P A 1
H62A H 0.527631 0.231826 0.221815 0.125 Uiso 0.41(3) 1 calc R U P A 1
H62B H 0.483452 0.135993 0.228333 0.125 Uiso 0.41(3) 1 calc R U P A 1
C63 C 0.357(3) 0.277(3) 0.261(2) 0.101(5) Uani 0.41(3) 1 d D U P A 1
H63A H 0.326486 0.327251 0.211339 0.121 Uiso 0.41(3) 1 calc R U P A 1
H63B H 0.304746 0.239986 0.273911 0.121 Uiso 0.41(3) 1 calc R U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 O3 2.66(2) . ?
K1 O7 2.67(2) . ?
K1 O1 2.675(4) . ?
K1 O2 2.709(4) . ?
K1 O6 2.74(4) . ?
K1 O5 2.786(16) . ?
K1 O4 2.80(2) . ?
K1 N2 2.810(4) . ?
K1 O8 2.89(3) . ?
K1 N3 2.969(5) . ?
O1 C35 1.422(7) . ?
O1 C32 1.426(7) . ?
O2 C36 1.439(7) . ?
O2 C39 1.450(7) . ?
O3 C43 1.424(13) . ?
O3 C40 1.432(14) . ?
O4 C47 1.426(13) . ?
O4 C44 1.436(15) . ?
O5 C51 1.438(11) . ?
O5 C48 1.454(10) . ?
O6 C55 1.435(15) . ?
O6 C52 1.448(15) . ?
O7 C59 1.451(12) . ?
O7 C56 1.452(13) . ?
O8 C60 1.450(15) . ?
O8 C63 1.459(14) . ?
N1 N2 1.383(6) . ?
N1 C2 1.385(6) . ?
N1 C9 1.443(5) . ?
N2 N3 1.327(5) . ?
N3 C1 1.358(7) . ?
N4 C2 1.340(6) . ?
N4 N5 1.348(5) . ?
N5 C23 1.365(6) . ?
C1 C2 1.411(6) . ?
C1 C3 1.459(6) . ?
C3 C8 1.395(8) . ?
C3 C4 1.398(7) . ?
C4 C5 1.383(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.386(10) . ?
C5 H5 0.9500 . ?
C6 C7 1.387(9) . ?
C6 H6 0.9500 . ?
C7 C8 1.381(7) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.389(7) . ?
C9 C14 1.391(7) . ?
C10 C11 1.390(6) . ?
C10 C15 1.513(7) . ?
C11 C12 1.376(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.374(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.405(7) . ?
C13 H13 0.9500 . ?
C14 C18 1.523(7) . ?
C15 C17 1.526(7) . ?
C15 C16 1.537(8) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C22 1.392(14) . ?
C18 C19 1.392(17) . ?
C18 C21 1.587(17) . ?
C18 C20 1.646(13) . ?
C18 H18A 1.0000 . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C28 1.434(6) . ?
C23 C24 1.445(6) . ?
C24 C25 1.381(7) . ?
C24 C29 1.503(7) . ?
C25 C26 1.389(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.436(7) . ?
C26 C30 1.483(7) . ?
C27 C28 1.368(7) . ?
C27 H27 0.9500 . ?
C28 C31 1.510(6) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C30 1.453(9) 2_775 ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.492(8) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.500(8) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.489(9) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.511(8) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.509(10) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.517(9) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.485(12) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.468(12) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.494(12) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.492(13) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.480(14) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.497(13) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.514(11) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.499(12) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.489(11) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.510(15) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.494(15) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.508(15) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.515(13) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.521(13) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.518(12) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.523(14) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.503(14) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.496(14) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?

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
O3 K1 O1 163.9(4) . . ?
O7 K1 O1 86.9(5) . . ?
O3 K1 O2 86.2(6) . . ?
O7 K1 O2 149.8(7) . . ?
O1 K1 O2 104.83(14) . . ?
O7 K1 O6 81.2(8) . . ?
O1 K1 O6 84.9(8) . . ?
O2 K1 O6 72.5(6) . . ?
O3 K1 O5 93.3(8) . . ?
O1 K1 O5 77.8(3) . . ?
O2 K1 O5 79.1(3) . . ?
O7 K1 O4 76.3(7) . . ?
O1 K1 O4 162.0(4) . . ?
O2 K1 O4 87.2(6) . . ?
O6 K1 O4 86.1(11) . . ?
O3 K1 N2 107.3(7) . . ?
O7 K1 N2 125.7(6) . . ?
O1 K1 N2 85.83(14) . . ?
O2 K1 N2 83.41(13) . . ?
O6 K1 N2 150.9(6) . . ?
O5 K1 N2 152.0(3) . . ?
O4 K1 N2 109.2(6) . . ?
O3 K1 O8 80.4(9) . . ?
O1 K1 O8 84.4(8) . . ?
O2 K1 O8 150.1(8) . . ?
O5 K1 O8 75.1(7) . . ?
N2 K1 O8 126.0(8) . . ?
O3 K1 N3 106.5(8) . . ?
O7 K1 N3 99.4(6) . . ?
O1 K1 N3 81.06(13) . . ?
O2 K1 N3 109.70(12) . . ?
O6 K1 N3 165.9(8) . . ?
O5 K1 N3 158.6(3) . . ?
O4 K1 N3 107.8(8) . . ?
N2 K1 N3 26.35(11) . . ?
O8 K1 N3 99.7(8) . . ?
C35 O1 C32 109.1(5) . . ?
C35 O1 K1 123.9(4) . . ?
C32 O1 K1 125.9(3) . . ?
C36 O2 C39 109.0(5) . . ?
C36 O2 K1 110.0(3) . . ?
C39 O2 K1 139.6(4) . . ?
C43 O3 C40 102.5(18) . . ?
C43 O3 K1 125.8(14) . . ?
C40 O3 K1 123.2(17) . . ?
C47 O4 C44 108(2) . . ?
C47 O4 K1 143.1(18) . . ?
C44 O4 K1 108.4(13) . . ?
C51 O5 C48 106.6(13) . . ?
C51 O5 K1 116.2(11) . . ?
C48 O5 K1 122.1(12) . . ?
C55 O6 C52 101(4) . . ?
C55 O6 K1 121(2) . . ?
C52 O6 K1 136(3) . . ?
C59 O7 C56 101.7(17) . . ?
C59 O7 K1 116.3(15) . . ?
C56 O7 K1 134.8(18) . . ?
C60 O8 C63 106(3) . . ?
C60 O8 K1 102.2(19) . . ?
C63 O8 K1 118(2) . . ?
N2 N1 C2 110.9(3) . . ?
N2 N1 C9 115.9(4) . . ?
C2 N1 C9 132.2(4) . . ?
N3 N2 N1 106.6(4) . . ?
N3 N2 K1 83.5(3) . . ?
N1 N2 K1 169.8(3) . . ?
N2 N3 C1 110.1(4) . . ?
N2 N3 K1 70.1(3) . . ?
C1 N3 K1 178.6(4) . . ?
C2 N4 N5 113.3(4) . . ?
N4 N5 C23 115.2(4) . . ?
N3 C1 C2 109.2(4) . . ?
N3 C1 C3 121.6(4) . . ?
C2 C1 C3 129.2(5) . . ?
N4 C2 N1 128.9(4) . . ?
N4 C2 C1 127.9(4) . . ?
N1 C2 C1 103.1(4) . . ?
C8 C3 C4 117.8(5) . . ?
C8 C3 C1 121.7(5) . . ?
C4 C3 C1 120.5(5) . . ?
C5 C4 C3 121.3(6) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C4 C5 C6 120.2(6) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C7 119.0(5) . . ?
C5 C6 H6 120.5 . . ?
C7 C6 H6 120.5 . . ?
C8 C7 C6 120.8(7) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C7 C8 C3 120.9(5) . . ?
C7 C8 H8 119.6 . . ?
C3 C8 H8 119.6 . . ?
C10 C9 C14 122.7(4) . . ?
C10 C9 N1 118.7(4) . . ?
C14 C9 N1 118.5(4) . . ?
C9 C10 C11 117.6(5) . . ?
C9 C10 C15 122.4(4) . . ?
C11 C10 C15 120.1(5) . . ?
C12 C11 C10 121.0(5) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C13 C12 C11 120.8(5) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C14 120.2(5) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C9 C14 C13 117.8(5) . . ?
C9 C14 C18 121.4(4) . . ?
C13 C14 C18 120.8(5) . . ?
C10 C15 C17 112.1(4) . . ?
C10 C15 C16 111.5(5) . . ?
C17 C15 C16 110.5(5) . . ?
C10 C15 H15 107.5 . . ?
C17 C15 H15 107.5 . . ?
C16 C15 H15 107.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C22 C18 C14 112.3(7) . . ?
C19 C18 C14 115.5(8) . . ?
C19 C18 C21 114.8(10) . . ?
C14 C18 C21 112.7(7) . . ?
C22 C18 C20 112.5(8) . . ?
C14 C18 C20 109.4(6) . . ?
C19 C18 H18A 104.0 . . ?
C14 C18 H18A 104.0 . . ?
C21 C18 H18A 104.0 . . ?
C22 C18 H18 107.5 . . ?
C14 C18 H18 107.5 . . ?
C20 C18 H18 107.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N5 C23 C28 114.2(4) . . ?
N5 C23 C24 128.3(4) . . ?
C28 C23 C24 117.4(4) . . ?
C25 C24 C23 118.6(4) . . ?
C25 C24 C29 117.7(4) . . ?
C23 C24 C29 123.6(4) . . ?
C24 C25 C26 125.0(5) . . ?
C24 C25 H25 117.5 . . ?
C26 C25 H25 117.5 . . ?
C25 C26 C27 115.4(4) . . ?
C25 C26 C30 121.5(5) . . ?
C27 C26 C30 123.1(5) . . ?
C28 C27 C26 122.5(4) . . ?
C28 C27 H27 118.7 . . ?
C26 C27 H27 118.7 . . ?
C27 C28 C23 120.8(4) . . ?
C27 C28 C31 120.1(4) . . ?
C23 C28 C31 119.1(4) . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C30 C30 C26 119.5(6) 2_775 . ?
C30 C30 H30A 107.4 2_775 . ?
C26 C30 H30A 107.4 . . ?
C30 C30 H30B 107.4 2_775 . ?
C26 C30 H30B 107.4 . . ?
H30A C30 H30B 107.0 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O1 C32 C33 106.7(5) . . ?
O1 C32 H32A 110.4 . . ?
C33 C32 H32A 110.4 . . ?
O1 C32 H32B 110.4 . . ?
C33 C32 H32B 110.4 . . ?
H32A C32 H32B 108.6 . . ?
C32 C33 C34 102.5(5) . . ?
C32 C33 H33A 111.3 . . ?
C34 C33 H33A 111.3 . . ?
C32 C33 H33B 111.3 . . ?
C34 C33 H33B 111.3 . . ?
H33A C33 H33B 109.2 . . ?
C35 C34 C33 104.0(5) . . ?
C35 C34 H34A 111.0 . . ?
C33 C34 H34A 111.0 . . ?
C35 C34 H34B 111.0 . . ?
C33 C34 H34B 111.0 . . ?
H34A C34 H34B 109.0 . . ?
O1 C35 C34 107.2(5) . . ?
O1 C35 H35A 110.3 . . ?
C34 C35 H35A 110.3 . . ?
O1 C35 H35B 110.3 . . ?
C34 C35 H35B 110.3 . . ?
H35A C35 H35B 108.5 . . ?
O2 C36 C37 106.1(5) . . ?
O2 C36 H36A 110.5 . . ?
C37 C36 H36A 110.5 . . ?
O2 C36 H36B 110.5 . . ?
C37 C36 H36B 110.5 . . ?
H36A C36 H36B 108.7 . . ?
C38 C37 C36 102.0(5) . . ?
C38 C37 H37A 111.4 . . ?
C36 C37 H37A 111.4 . . ?
C38 C37 H37B 111.4 . . ?
C36 C37 H37B 111.4 . . ?
H37A C37 H37B 109.2 . . ?
C37 C38 C39 102.5(6) . . ?
C37 C38 H38A 111.3 . . ?
C39 C38 H38A 111.3 . . ?
C37 C38 H38B 111.3 . . ?
C39 C38 H38B 111.3 . . ?
H38A C38 H38B 109.2 . . ?
O2 C39 C38 105.9(6) . . ?
O2 C39 H39A 110.6 . . ?
C38 C39 H39A 110.6 . . ?
O2 C39 H39B 110.6 . . ?
C38 C39 H39B 110.6 . . ?
H39A C39 H39B 108.7 . . ?
O3 C40 C41 108.8(18) . . ?
O3 C40 H40A 109.9 . . ?
C41 C40 H40A 109.9 . . ?
O3 C40 H40B 109.9 . . ?
C41 C40 H40B 109.9 . . ?
H40A C40 H40B 108.3 . . ?
C42 C41 C40 102.3(13) . . ?
C42 C41 H41A 111.3 . . ?
C40 C41 H41A 111.3 . . ?
C42 C41 H41B 111.3 . . ?
C40 C41 H41B 111.3 . . ?
H41A C41 H41B 109.2 . . ?
C41 C42 C43 106.8(12) . . ?
C41 C42 H42A 110.4 . . ?
C43 C42 H42A 110.4 . . ?
C41 C42 H42B 110.4 . . ?
C43 C42 H42B 110.4 . . ?
H42A C42 H42B 108.6 . . ?
O3 C43 C42 107.8(17) . . ?
O3 C43 H43A 110.1 . . ?
C42 C43 H43A 110.1 . . ?
O3 C43 H43B 110.1 . . ?
C42 C43 H43B 110.1 . . ?
H43A C43 H43B 108.5 . . ?
O4 C44 C45 102.2(18) . . ?
O4 C44 H44A 111.3 . . ?
C45 C44 H44A 111.3 . . ?
O4 C44 H44B 111.3 . . ?
C45 C44 H44B 111.3 . . ?
H44A C44 H44B 109.2 . . ?
C46 C45 C44 107.5(16) . . ?
C46 C45 H45A 110.2 . . ?
C44 C45 H45A 110.2 . . ?
C46 C45 H45B 110.2 . . ?
C44 C45 H45B 110.2 . . ?
H45A C45 H45B 108.5 . . ?
C45 C46 C47 101.8(18) . . ?
C45 C46 H46A 111.4 . . ?
C47 C46 H46A 111.4 . . ?
C45 C46 H46B 111.4 . . ?
C47 C46 H46B 111.4 . . ?
H46A C46 H46B 109.3 . . ?
O4 C47 C46 100.2(18) . . ?
O4 C47 H47A 111.7 . . ?
C46 C47 H47A 111.7 . . ?
O4 C47 H47B 111.7 . . ?
C46 C47 H47B 111.7 . . ?
H47A C47 H47B 109.5 . . ?
O5 C48 C49 107.7(13) . . ?
O5 C48 H48A 110.2 . . ?
C49 C48 H48A 110.2 . . ?
O5 C48 H48B 110.2 . . ?
C49 C48 H48B 110.2 . . ?
H48A C48 H48B 108.5 . . ?
C50 C49 C48 104.2(12) . . ?
C50 C49 H49A 110.9 . . ?
C48 C49 H49A 110.9 . . ?
C50 C49 H49B 110.9 . . ?
C48 C49 H49B 110.9 . . ?
H49A C49 H49B 108.9 . . ?
C51 C50 C49 103.9(11) . . ?
C51 C50 H50A 111.0 . . ?
C49 C50 H50A 111.0 . . ?
C51 C50 H50B 111.0 . . ?
C49 C50 H50B 111.0 . . ?
H50A C50 H50B 109.0 . . ?
O5 C51 C50 105.6(11) . . ?
O5 C51 H51A 110.6 . . ?
C50 C51 H51A 110.6 . . ?
O5 C51 H51B 110.6 . . ?
C50 C51 H51B 110.6 . . ?
H51A C51 H51B 108.7 . . ?
O6 C52 C53 103(3) . . ?
O6 C52 H52A 111.2 . . ?
C53 C52 H52A 111.2 . . ?
O6 C52 H52B 111.2 . . ?
C53 C52 H52B 111.2 . . ?
H52A C52 H52B 109.1 . . ?
C54 C53 C52 103(4) . . ?
C54 C53 H53A 111.2 . . ?
C52 C53 H53A 111.2 . . ?
C54 C53 H53B 111.2 . . ?
C52 C53 H53B 111.2 . . ?
H53A C53 H53B 109.1 . . ?
C53 C54 C55 105(3) . . ?
C53 C54 H54A 110.7 . . ?
C55 C54 H54A 110.7 . . ?
C53 C54 H54B 110.7 . . ?
C55 C54 H54B 110.7 . . ?
H54A C54 H54B 108.8 . . ?
O6 C55 C54 104(3) . . ?
O6 C55 H55A 111.0 . . ?
C54 C55 H55A 111.0 . . ?
O6 C55 H55B 111.0 . . ?
C54 C55 H55B 111.0 . . ?
H55A C55 H55B 109.0 . . ?
O7 C56 C57 109.3(18) . . ?
O7 C56 H56A 109.8 . . ?
C57 C56 H56A 109.8 . . ?
O7 C56 H56B 109.8 . . ?
C57 C56 H56B 109.8 . . ?
H56A C56 H56B 108.3 . . ?
C56 C57 C58 98.0(16) . . ?
C56 C57 H57A 112.2 . . ?
C58 C57 H57A 112.2 . . ?
C56 C57 H57B 112.2 . . ?
C58 C57 H57B 112.2 . . ?
H57A C57 H57B 109.8 . . ?
C59 C58 C57 109.7(18) . . ?
C59 C58 H58A 109.7 . . ?
C57 C58 H58A 109.7 . . ?
C59 C58 H58B 109.7 . . ?
C57 C58 H58B 109.7 . . ?
H58A C58 H58B 108.2 . . ?
O7 C59 C58 99.8(18) . . ?
O7 C59 H59A 111.8 . . ?
C58 C59 H59A 111.8 . . ?
O7 C59 H59B 111.8 . . ?
C58 C59 H59B 111.8 . . ?
H59A C59 H59B 109.5 . . ?
O8 C60 C61 97(3) . . ?
O8 C60 H60A 112.3 . . ?
C61 C60 H60A 112.3 . . ?
O8 C60 H60B 112.3 . . ?
C61 C60 H60B 112.3 . . ?
H60A C60 H60B 109.9 . . ?
C62 C61 C60 94(2) . . ?
C62 C61 H61A 113.0 . . ?
C60 C61 H61A 113.0 . . ?
C62 C61 H61B 113.0 . . ?
C60 C61 H61B 113.0 . . ?
H61A C61 H61B 110.4 . . ?
C63 C62 C61 97(3) . . ?
C63 C62 H62A 112.3 . . ?
C61 C62 H62A 112.3 . . ?
C63 C62 H62B 112.3 . . ?
C61 C62 H62B 112.3 . . ?
H62A C62 H62B 109.9 . . ?
O8 C63 C62 104(3) . . ?
O8 C63 H63A 111.1 . . ?
C62 C63 H63A 111.1 . . ?
O8 C63 H63B 111.1 . . ?
C62 C63 H63B 111.1 . . ?
H63A C63 H63B 109.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 N2 N3 1.4(5) . . . . ?
C9 N1 N2 N3 171.7(4) . . . . ?
C2 N1 N2 K1 -173.7(17) . . . . ?
C9 N1 N2 K1 -3(2) . . . . ?
N1 N2 N3 C1 -0.6(6) . . . . ?
K1 N2 N3 C1 178.5(4) . . . . ?
N1 N2 N3 K1 -179.1(4) . . . . ?
C2 N4 N5 C23 -172.3(4) . . . . ?
N2 N3 C1 C2 -0.3(6) . . . . ?
N2 N3 C1 C3 179.8(4) . . . . ?
N5 N4 C2 N1 14.3(7) . . . . ?
N5 N4 C2 C1 -169.0(4) . . . . ?
N2 N1 C2 N4 175.8(5) . . . . ?
C9 N1 C2 N4 7.6(9) . . . . ?
N2 N1 C2 C1 -1.5(5) . . . . ?
C9 N1 C2 C1 -169.7(5) . . . . ?
N3 C1 C2 N4 -176.2(5) . . . . ?
C3 C1 C2 N4 3.6(9) . . . . ?
N3 C1 C2 N1 1.1(5) . . . . ?
C3 C1 C2 N1 -179.0(5) . . . . ?
N3 C1 C3 C8 -165.0(5) . . . . ?
C2 C1 C3 C8 15.1(8) . . . . ?
N3 C1 C3 C4 14.6(7) . . . . ?
C2 C1 C3 C4 -165.3(5) . . . . ?
C8 C3 C4 C5 -0.4(8) . . . . ?
C1 C3 C4 C5 180.0(5) . . . . ?
C3 C4 C5 C6 0.2(10) . . . . ?
C4 C5 C6 C7 0.3(10) . . . . ?
C5 C6 C7 C8 -0.7(10) . . . . ?
C6 C7 C8 C3 0.5(9) . . . . ?
C4 C3 C8 C7 0.1(8) . . . . ?
C1 C3 C8 C7 179.7(5) . . . . ?
N2 N1 C9 C10 -97.2(5) . . . . ?
C2 N1 C9 C10 70.6(7) . . . . ?
N2 N1 C9 C14 78.6(6) . . . . ?
C2 N1 C9 C14 -113.7(6) . . . . ?
C14 C9 C10 C11 -0.9(8) . . . . ?
N1 C9 C10 C11 174.7(5) . . . . ?
C14 C9 C10 C15 179.5(5) . . . . ?
N1 C9 C10 C15 -5.0(7) . . . . ?
C9 C10 C11 C12 1.0(8) . . . . ?
C15 C10 C11 C12 -179.3(5) . . . . ?
C10 C11 C12 C13 -0.7(9) . . . . ?
C11 C12 C13 C14 0.1(9) . . . . ?
C10 C9 C14 C13 0.3(8) . . . . ?
N1 C9 C14 C13 -175.2(5) . . . . ?
C10 C9 C14 C18 179.2(5) . . . . ?
N1 C9 C14 C18 3.7(8) . . . . ?
C12 C13 C14 C9 0.0(9) . . . . ?
C12 C13 C14 C18 -178.9(6) . . . . ?
C9 C10 C15 C17 -122.9(5) . . . . ?
C11 C10 C15 C17 57.4(7) . . . . ?
C9 C10 C15 C16 112.6(5) . . . . ?
C11 C10 C15 C16 -67.0(6) . . . . ?
C9 C14 C18 C22 -102.4(10) . . . . ?
C13 C14 C18 C22 76.5(10) . . . . ?
C9 C14 C18 C19 84.7(12) . . . . ?
C13 C14 C18 C19 -96.5(12) . . . . ?
C9 C14 C18 C21 -140.6(10) . . . . ?
C13 C14 C18 C21 38.2(12) . . . . ?
C9 C14 C18 C20 132.0(8) . . . . ?
C13 C14 C18 C20 -49.1(9) . . . . ?
N4 N5 C23 C28 -162.0(4) . . . . ?
N4 N5 C23 C24 20.5(7) . . . . ?
N5 C23 C24 C25 -179.3(5) . . . . ?
C28 C23 C24 C25 3.3(7) . . . . ?
N5 C23 C24 C29 3.2(8) . . . . ?
C28 C23 C24 C29 -174.2(4) . . . . ?
C23 C24 C25 C26 0.1(8) . . . . ?
C29 C24 C25 C26 177.8(5) . . . . ?
C24 C25 C26 C27 -3.2(8) . . . . ?
C24 C25 C26 C30 176.2(5) . . . . ?
C25 C26 C27 C28 2.8(7) . . . . ?
C30 C26 C27 C28 -176.6(5) . . . . ?
C26 C27 C28 C23 0.5(7) . . . . ?
C26 C27 C28 C31 -179.8(5) . . . . ?
N5 C23 C28 C27 178.6(4) . . . . ?
C24 C23 C28 C27 -3.7(7) . . . . ?
N5 C23 C28 C31 -1.0(6) . . . . ?
C24 C23 C28 C31 176.7(4) . . . . ?
C25 C26 C30 C30 146.5(7) . . . 2_775 ?
C27 C26 C30 C30 -34.2(11) . . . 2_775 ?
C35 O1 C32 C33 -15.9(7) . . . . ?
K1 O1 C32 C33 152.9(4) . . . . ?
O1 C32 C33 C34 29.5(7) . . . . ?
C32 C33 C34 C35 -31.5(7) . . . . ?
C32 O1 C35 C34 -4.7(7) . . . . ?
K1 O1 C35 C34 -173.8(4) . . . . ?
C33 C34 C35 O1 23.0(7) . . . . ?
C39 O2 C36 C37 14.6(7) . . . . ?
K1 O2 C36 C37 -176.1(4) . . . . ?
O2 C36 C37 C38 -32.6(7) . . . . ?
C36 C37 C38 C39 37.4(7) . . . . ?
C36 O2 C39 C38 9.6(8) . . . . ?
K1 O2 C39 C38 -154.8(5) . . . . ?
C37 C38 C39 O2 -29.6(8) . . . . ?
C43 O3 C40 C41 36(3) . . . . ?
K1 O3 C40 C41 -175.1(19) . . . . ?
O3 C40 C41 C42 -28(3) . . . . ?
C40 C41 C42 C43 9(3) . . . . ?
C40 O3 C43 C42 -29(3) . . . . ?
K1 O3 C43 C42 -177(2) . . . . ?
C41 C42 C43 O3 12(3) . . . . ?
C47 O4 C44 C45 -30(3) . . . . ?
K1 O4 C44 C45 143.1(17) . . . . ?
O4 C44 C45 C46 3(3) . . . . ?
C44 C45 C46 C47 24(2) . . . . ?
C44 O4 C47 C46 45(3) . . . . ?
K1 O4 C47 C46 -124(3) . . . . ?
C45 C46 C47 O4 -41(3) . . . . ?
C51 O5 C48 C49 15(2) . . . . ?
K1 O5 C48 C49 -122.4(15) . . . . ?
O5 C48 C49 C50 7(2) . . . . ?
C48 C49 C50 C51 -25.2(18) . . . . ?
C48 O5 C51 C50 -30.9(19) . . . . ?
K1 O5 C51 C50 109.0(11) . . . . ?
C49 C50 C51 O5 35.1(16) . . . . ?
C55 O6 C52 C53 49(5) . . . . ?
K1 O6 C52 C53 -151(3) . . . . ?
O6 C52 C53 C54 -33(6) . . . . ?
C52 C53 C54 C55 5(5) . . . . ?
C52 O6 C55 C54 -46(4) . . . . ?
K1 O6 C55 C54 150(2) . . . . ?
C53 C54 C55 O6 25(4) . . . . ?
C59 O7 C56 C57 44(3) . . . . ?
K1 O7 C56 C57 -104(3) . . . . ?
O7 C56 C57 C58 -21(3) . . . . ?
C56 C57 C58 C59 -8(2) . . . . ?
C56 O7 C59 C58 -45(3) . . . . ?
K1 O7 C59 C58 110.3(18) . . . . ?
C57 C58 C59 O7 33(2) . . . . ?
C63 O8 C60 C61 -38(4) . . . . ?
K1 O8 C60 C61 -162(3) . . . . ?
O8 C60 C61 C62 60(4) . . . . ?
C60 C61 C62 C63 -59(3) . . . . ?
C60 O8 C63 C62 1(4) . . . . ?
K1 O8 C63 C62 115(2) . . . . ?
C61 C62 C63 O8 37(3) . . . . ?

_refine_diff_density_max         0.616
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.069



####################################################################### 
# 
# 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_yzl830
_database_code_depnum_ccdc_archive 'CCDC 1903896'
loop_
_audit_author_name
_audit_author_address
'Rosario Scopelliti'
;EPFL
Switzerland
;
_audit_update_record             
;
2019-03-18 deposited with the CCDC.	2019-05-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H66 N8'
_chemical_formula_sum            'C60 H66 N8'
_chemical_formula_weight         899.20

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'

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

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

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

_cell_length_a                   12.5606(6)
_cell_length_b                   14.7631(6)
_cell_length_c                   16.2731(8)
_cell_angle_alpha                95.280(4)
_cell_angle_beta                 100.912(4)
_cell_angle_gamma                98.331(4)
_cell_volume                     2909.5(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    140.00(10)
_cell_measurement_reflns_used    4667
_cell_measurement_theta_min      4.0820
_cell_measurement_theta_max      72.6940

_exptl_crystal_description       irregular
_exptl_crystal_colour            'clear intense red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.026
_exptl_crystal_F_000             964
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.163
_exptl_crystal_size_min          0.087
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 9 3 0.0873
6 3 -8 0.0588
6 0 -9 0.0596
-6 -2 8 0.1034
3 6 4 0.0946
-6 4 -5 0.0216
5 -8 2 0.0673
0 -9 -2 0.1033
6 -3 6 0.0607
5 2 6 0.0810
8 -1 -1 0.0574
5 7 1 0.0820
-3 -3 10 0.0886
-3 0 10 0.1014
-2 -7 7 0.1085
1 0 10 0.0783
1 -5 9 0.0656
_exptl_absorpt_coefficient_mu    0.469
_shelx_estimated_absorpt_T_min   0.912
_shelx_estimated_absorpt_T_max   0.960
_exptl_absorpt_correction_T_min  0.870
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      140.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.2665
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -112.00 -22.00   1.00   10.00    --  -43.01 -57.00-120.00   90
  2  ω    -71.00  24.00   1.00   10.00    --  -43.01  57.00  30.00   95
  3  ω    -86.00 -19.00   1.00   10.00    --  -43.01 125.00  90.00   67
  4  ω   -117.00 -80.00   1.00   10.00    --  -43.01 -99.00   0.00   37
  5  ω   -124.00 -99.00   1.00   10.00    --  -43.01 -99.00 -90.00   25
  6  ω    102.00 146.00   1.00   40.00    --  105.68  77.00 150.00   44
  7  ω     33.00  67.00   1.00   40.00    --  105.68 -45.00 -60.00   34
  8  ω     36.00  96.00   1.00   40.00    --  105.68 -77.00   0.00   60
  9  ω     72.00 100.00   1.00   40.00    --  105.68 -61.00  90.00   28
 10  ω     56.00 103.00   1.00   40.00    --  105.68 -94.00 -60.00   47
 11  ω     36.00 132.00   1.00   40.00    --  105.68 -45.00  90.00   96
 12  ω     82.00 122.00   1.00   40.00    --  105.68 -45.00 -60.00   40
 13  ω     37.00 118.00   1.00   40.00    --  105.68-125.00 150.00   81
 14  ω     51.00 113.00   1.00   40.00    --  105.68 -45.00-180.00   62
 15  ω     29.00  66.00   1.00   40.00    --  105.68 -94.00  90.00   37
 16  ω     53.00 108.00   1.00   40.00    --  105.68 -94.00-150.00   55
 17  ω     23.00  50.00   1.00   40.00    --  105.68 -94.00 -30.00   27
 18  ω     82.00 107.00   1.00   40.00    --  105.68 -94.00 -30.00   25
 19  ω     18.00 166.00   1.00   40.00    --  105.68   0.00 -30.00  148
;
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            20784
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.870
_diffrn_reflns_theta_max         73.513
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11360
_reflns_number_gt                7953
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury 4.0.0 (CCDC, 2018)'
_computing_publication_material  'CIFTab (Sheldrick, 2015)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0747P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00096(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         11360
_refine_ls_number_parameters     630
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0481
_refine_ls_wR_factor_ref         0.1417
_refine_ls_wR_factor_gt          0.1261
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_restrained_S_all      0.989
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.39627(12) 0.72524(11) 0.34026(10) 0.0403(3) Uani 1 1 d . . . . .
N2 N 0.39632(12) 0.71045(12) 0.20548(10) 0.0435(4) Uani 1 1 d . . . . .
N3 N 0.54788(12) 0.66515(11) 0.28853(9) 0.0387(3) Uani 1 1 d . . . . .
N4 N 0.60448(11) 0.67390(10) 0.36939(9) 0.0347(3) Uani 1 1 d . . . . .
N5 N 0.00565(12) 0.85672(11) 0.34659(9) 0.0379(3) Uani 1 1 d . . . . .
N6 N -0.07352(12) 0.81446(10) 0.21389(10) 0.0373(3) Uani 1 1 d . . . . .
N7 N 0.11620(11) 0.90136(10) 0.25109(9) 0.0342(3) Uani 1 1 d . . . . .
N8 N 0.12217(11) 0.88435(10) 0.16877(9) 0.0350(3) Uani 1 1 d . . . . .
C1 C 0.45483(14) 0.69830(13) 0.28229(11) 0.0379(4) Uani 1 1 d . . . . .
C2 C 0.30133(16) 0.75409(15) 0.29796(14) 0.0493(5) Uani 1 1 d . . . . .
H2 H 0.246494 0.776404 0.323371 0.059 Uiso 1 1 calc R U . . .
C3 C 0.30174(16) 0.74466(15) 0.21626(14) 0.0507(5) Uani 1 1 d . . . . .
H3 H 0.247034 0.758794 0.172703 0.061 Uiso 1 1 calc R U . . .
C4 C 0.41003(14) 0.70686(12) 0.42643(12) 0.0369(4) Uani 1 1 d . . . . .
C5 C 0.38327(15) 0.61628(13) 0.44333(12) 0.0417(4) Uani 1 1 d . . . . .
C6 C 0.39478(17) 0.60116(13) 0.52743(13) 0.0451(4) Uani 1 1 d . . . . .
H6 H 0.378296 0.539920 0.540419 0.054 Uiso 1 1 calc R U . . .
C7 C 0.42945(16) 0.67244(14) 0.59277(13) 0.0449(4) Uani 1 1 d . . . . .
C8 C 0.45330(16) 0.76129(13) 0.57312(13) 0.0445(4) Uani 1 1 d . . . . .
H8 H 0.476461 0.810775 0.617543 0.053 Uiso 1 1 calc R U . . .
C9 C 0.44435(15) 0.78028(12) 0.49009(13) 0.0415(4) Uani 1 1 d . . . . .
C10 C 0.3457(2) 0.53838(15) 0.37332(15) 0.0580(6) Uani 1 1 d . . . . .
H10A H 0.283479 0.552303 0.332987 0.087 Uiso 1 1 calc R U . . .
H10B H 0.322746 0.481506 0.396558 0.087 Uiso 1 1 calc R U . . .
H10C H 0.406151 0.530327 0.344586 0.087 Uiso 1 1 calc R U . . .
C11 C 0.4436(2) 0.65416(18) 0.68330(14) 0.0627(6) Uani 1 1 d . . . . .
H11A H 0.485153 0.709275 0.719999 0.094 Uiso 1 1 calc R U . . .
H11B H 0.483744 0.602380 0.691386 0.094 Uiso 1 1 calc R U . . .
H11C H 0.371255 0.638902 0.697497 0.094 Uiso 1 1 calc R U . . .
C12 C 0.4746(2) 0.87767(14) 0.47147(16) 0.0586(6) Uani 1 1 d . . . . .
H12A H 0.524679 0.878753 0.432027 0.088 Uiso 1 1 calc R U . . .
H12B H 0.510791 0.917105 0.523969 0.088 Uiso 1 1 calc R U . . .
H12C H 0.407882 0.900507 0.446297 0.088 Uiso 1 1 calc R U . . .
C13 C 0.43218(15) 0.69331(15) 0.12777(12) 0.0443(4) Uani 1 1 d . . . . .
C14 C 0.51880(15) 0.75443(15) 0.11195(12) 0.0459(4) Uani 1 1 d . . . . .
C15 C 0.55523(17) 0.73423(19) 0.03743(14) 0.0601(6) Uani 1 1 d . . . . .
H15 H 0.614767 0.774504 0.025129 0.072 Uiso 1 1 calc R U . . .
C16 C 0.5066(2) 0.6572(2) -0.01849(14) 0.0746(8) Uani 1 1 d . . . . .
C17 C 0.4193(2) 0.5993(2) -0.00082(16) 0.0787(9) Uani 1 1 d . . . . .
H17 H 0.385491 0.546275 -0.039611 0.094 Uiso 1 1 calc R U . . .
C18 C 0.37984(19) 0.61660(18) 0.07222(14) 0.0603(6) Uani 1 1 d . . . . .
C19 C 0.57234(18) 0.83836(16) 0.17235(16) 0.0568(5) Uani 1 1 d . . . . .
H19A H 0.515875 0.872830 0.186558 0.085 Uiso 1 1 calc R U . . .
H19B H 0.623023 0.877535 0.146277 0.085 Uiso 1 1 calc R U . . .
H19C H 0.613200 0.819713 0.223779 0.085 Uiso 1 1 calc R U . . .
C20 C 0.5490(3) 0.6363(4) -0.09840(18) 0.1191(17) Uani 1 1 d . . . . .
H20A H 0.504828 0.660220 -0.145263 0.179 Uiso 1 1 calc R U . . .
H20B H 0.543490 0.569399 -0.111375 0.179 Uiso 1 1 calc R U . . .
H20C H 0.625984 0.665690 -0.090150 0.179 Uiso 1 1 calc R U . . .
C21 C 0.2839(3) 0.5526(2) 0.0905(2) 0.0869(9) Uani 1 1 d . . . . .
H21A H 0.304303 0.533687 0.146711 0.130 Uiso 1 1 calc R U . . .
H21B H 0.264545 0.498011 0.048218 0.130 Uiso 1 1 calc R U . . .
H21C H 0.220585 0.584811 0.088354 0.130 Uiso 1 1 calc R U . . .
C22 C 0.69226(12) 0.63135(11) 0.38279(10) 0.0306(3) Uani 1 1 d . . . . .
C23 C 0.75158(13) 0.64645(11) 0.46988(10) 0.0315(3) Uani 1 1 d . . . . .
C24 C 0.84056(13) 0.60381(12) 0.49362(11) 0.0346(3) Uani 1 1 d . . . . .
H24 H 0.878656 0.615048 0.550811 0.042 Uiso 1 1 calc R U . . .
C25 C 0.87827(14) 0.54355(12) 0.43645(12) 0.0375(4) Uani 1 1 d . . . . .
C26 C 0.82027(14) 0.53148(12) 0.35127(11) 0.0375(4) Uani 1 1 d . . . . .
H26 H 0.844913 0.492714 0.311439 0.045 Uiso 1 1 calc R U . . .
C27 C 0.73135(13) 0.57199(11) 0.32287(11) 0.0341(3) Uani 1 1 d . . . . .
C28 C 0.71140(15) 0.70579(13) 0.53323(11) 0.0404(4) Uani 1 1 d . . . . .
H28A H 0.707819 0.766752 0.514620 0.061 Uiso 1 1 calc R U . . .
H28B H 0.762084 0.712404 0.588004 0.061 Uiso 1 1 calc R U . . .
H28C H 0.638024 0.677044 0.538513 0.061 Uiso 1 1 calc R U . . .
C29 C 0.96835(15) 0.49703(13) 0.45911(13) 0.0407(4) Uani 1 1 d . . . . .
H29 H 0.987396 0.458926 0.415707 0.049 Uiso 1 1 calc R U . . .
C30 C 0.67719(15) 0.54973(13) 0.23070(11) 0.0409(4) Uani 1 1 d . . . . .
H30A H 0.600050 0.521990 0.225315 0.061 Uiso 1 1 calc R U . . .
H30B H 0.715339 0.506232 0.203154 0.061 Uiso 1 1 calc R U . . .
H30C H 0.681013 0.606502 0.203794 0.061 Uiso 1 1 calc R U . . .
C31 C 0.02162(13) 0.86026(12) 0.26565(11) 0.0336(3) Uani 1 1 d . . . . .
C32 C -0.14686(15) 0.78224(13) 0.26358(13) 0.0430(4) Uani 1 1 d . . . . .
H32 H -0.218926 0.748458 0.243383 0.052 Uiso 1 1 calc R U . . .
C33 C -0.09799(15) 0.80722(13) 0.34426(12) 0.0424(4) Uani 1 1 d . . . . .
H33 H -0.128563 0.793615 0.391710 0.051 Uiso 1 1 calc R U . . .
C34 C 0.08738(14) 0.89206(13) 0.42150(11) 0.0383(4) Uani 1 1 d . . . . .
C35 C 0.13480(15) 0.82908(14) 0.46974(12) 0.0435(4) Uani 1 1 d . . . . .
C36 C 0.21127(16) 0.86464(16) 0.54347(13) 0.0492(5) Uani 1 1 d . . . . .
H36 H 0.243901 0.823118 0.577652 0.059 Uiso 1 1 calc R U . . .
C37 C 0.24124(16) 0.95839(17) 0.56853(13) 0.0525(5) Uani 1 1 d . . . . .
C38 C 0.19346(16) 1.01851(16) 0.51818(13) 0.0503(5) Uani 1 1 d . . . . .
H38 H 0.215276 1.083051 0.534177 0.060 Uiso 1 1 calc R U . . .
C39 C 0.11405(15) 0.98702(14) 0.44446(12) 0.0427(4) Uani 1 1 d . . . . .
C40 C 0.10600(18) 0.72696(15) 0.44545(16) 0.0551(5) Uani 1 1 d . . . . .
H40A H 0.041978 0.702959 0.468028 0.083 Uiso 1 1 calc R U . . .
H40B H 0.168465 0.697683 0.468559 0.083 Uiso 1 1 calc R U . . .
H40C H 0.088674 0.713339 0.383843 0.083 Uiso 1 1 calc R U . . .
C41 C 0.3228(2) 0.9953(2) 0.64934(16) 0.0763(8) Uani 1 1 d . . . . .
H41A H 0.344965 1.061954 0.650903 0.115 Uiso 1 1 calc R U . . .
H41B H 0.387566 0.964945 0.652148 0.115 Uiso 1 1 calc R U . . .
H41C H 0.288787 0.982935 0.697513 0.115 Uiso 1 1 calc R U . . .
C42 C 0.05936(17) 1.05359(14) 0.39334(14) 0.0497(5) Uani 1 1 d . . . . .
H42A H 0.077845 1.049243 0.337397 0.075 Uiso 1 1 calc R U . . .
H42B H 0.085117 1.116520 0.421913 0.075 Uiso 1 1 calc R U . . .
H42C H -0.020517 1.038407 0.387390 0.075 Uiso 1 1 calc R U . . .
C43 C 0.21238(13) 0.92423(12) 0.14488(11) 0.0332(3) Uani 1 1 d . . . . .
C44 C 0.30349(14) 0.99163(13) 0.19283(11) 0.0376(4) Uani 1 1 d . . . . .
C45 C 0.38953(14) 1.01947(13) 0.15519(12) 0.0404(4) Uani 1 1 d . . . . .
H45 H 0.447907 1.065045 0.186514 0.048 Uiso 1 1 calc R U . . .
C46 C 0.39726(13) 0.98490(13) 0.07282(11) 0.0373(4) Uani 1 1 d . . . . .
C47 C 0.30758(13) 0.91873(13) 0.02692(11) 0.0361(4) Uani 1 1 d . . . . .
H47 H 0.310175 0.893234 -0.028298 0.043 Uiso 1 1 calc R U . . .
C48 C 0.21778(13) 0.89054(12) 0.05943(11) 0.0352(3) Uani 1 1 d . . . . .
C49 C 0.30718(17) 1.03302(16) 0.28138(12) 0.0522(5) Uani 1 1 d . . . . .
H49A H 0.242669 1.062949 0.282589 0.078 Uiso 1 1 calc R U . . .
H49B H 0.374182 1.078809 0.300888 0.078 Uiso 1 1 calc R U . . .
H49C H 0.307109 0.984317 0.318432 0.078 Uiso 1 1 calc R U . . .
C50 C 0.49144(15) 1.01661(14) 0.03993(12) 0.0424(4) Uani 1 1 d . . . . .
H50 H 0.546330 1.063161 0.073967 0.051 Uiso 1 1 calc R U . . .
C51 C 0.12302(16) 0.82293(14) 0.00722(12) 0.0452(4) Uani 1 1 d . . . . .
H51A H 0.115842 0.765507 0.032987 0.068 Uiso 1 1 calc R U . . .
H51B H 0.136168 0.810105 -0.049856 0.068 Uiso 1 1 calc R U . . .
H51C H 0.055180 0.849034 0.004411 0.068 Uiso 1 1 calc R U . . .
C52 C -0.10487(14) 0.80731(12) 0.12344(12) 0.0373(4) Uani 1 1 d . . . . .
C53 C -0.10891(14) 0.72285(13) 0.07622(13) 0.0411(4) Uani 1 1 d . . . . .
C54 C -0.14357(15) 0.71668(14) -0.01103(13) 0.0451(4) Uani 1 1 d . . . . .
H54 H -0.147809 0.659477 -0.044399 0.054 Uiso 1 1 calc R U . . .
C55 C -0.17199(15) 0.79155(14) -0.05046(13) 0.0460(4) Uani 1 1 d . . . . .
C56 C -0.16698(16) 0.87451(14) -0.00059(13) 0.0458(4) Uani 1 1 d . . . . .
H56 H -0.186760 0.926153 -0.027012 0.055 Uiso 1 1 calc R U . . .
C57 C -0.13394(14) 0.88407(13) 0.08657(12) 0.0409(4) Uani 1 1 d . . . . .
C58 C -0.0710(2) 0.64270(14) 0.11761(15) 0.0546(5) Uani 1 1 d . . . . .
H58A H 0.003631 0.662069 0.151358 0.082 Uiso 1 1 calc R U . . .
H58B H -0.071130 0.592072 0.074159 0.082 Uiso 1 1 calc R U . . .
H58C H -0.120788 0.621820 0.154221 0.082 Uiso 1 1 calc R U . . .
C59 C -0.2035(2) 0.78476(18) -0.14548(14) 0.0622(6) Uani 1 1 d . . . . .
H59A H -0.273366 0.807055 -0.161607 0.093 Uiso 1 1 calc R U . . .
H59B H -0.211350 0.720327 -0.169846 0.093 Uiso 1 1 calc R U . . .
H59C H -0.146087 0.822515 -0.166576 0.093 Uiso 1 1 calc R U . . .
C60 C -0.12568(18) 0.97497(14) 0.13905(14) 0.0503(5) Uani 1 1 d . . . . .
H60A H -0.160172 0.965280 0.187450 0.075 Uiso 1 1 calc R U . . .
H60B H -0.163372 1.016618 0.104798 0.075 Uiso 1 1 calc R U . . .
H60C H -0.048108 1.002319 0.159152 0.075 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
N1 C1 1.366(2) . ?
N1 C2 1.403(2) . ?
N1 C4 1.436(2) . ?
N2 C1 1.366(2) . ?
N2 C3 1.391(3) . ?
N2 C13 1.434(3) . ?
N3 C1 1.321(2) . ?
N3 N4 1.357(2) . ?
N4 C22 1.339(2) . ?
N5 C31 1.374(2) . ?
N5 C33 1.389(2) . ?
N5 C34 1.437(2) . ?
N6 C31 1.369(2) . ?
N6 C32 1.398(2) . ?
N6 C52 1.440(2) . ?
N7 C31 1.327(2) . ?
N7 N8 1.358(2) . ?
N8 C43 1.341(2) . ?
C2 C3 1.325(3) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C9 1.387(3) . ?
C4 C5 1.396(3) . ?
C5 C6 1.391(3) . ?
C5 C10 1.497(3) . ?
C6 C7 1.383(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.383(3) . ?
C7 C11 1.504(3) . ?
C8 C9 1.392(3) . ?
C8 H8 0.9500 . ?
C9 C12 1.506(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C18 1.379(3) . ?
C13 C14 1.389(3) . ?
C14 C15 1.397(3) . ?
C14 C19 1.496(3) . ?
C15 C16 1.375(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.382(4) . ?
C16 C20 1.518(4) . ?
C17 C18 1.389(4) . ?
C17 H17 0.9500 . ?
C18 C21 1.514(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.452(2) . ?
C22 C27 1.452(2) . ?
C23 C24 1.371(2) . ?
C23 C28 1.498(3) . ?
C24 C25 1.421(3) . ?
C24 H24 0.9500 . ?
C25 C29 1.415(3) . ?
C25 C26 1.421(3) . ?
C26 C27 1.367(2) . ?
C26 H26 0.9500 . ?
C27 C30 1.509(2) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C29 1.403(4) 2_766 ?
C29 H29 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C32 C33 1.333(3) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C39 1.392(3) . ?
C34 C35 1.398(3) . ?
C35 C36 1.393(3) . ?
C35 C40 1.496(3) . ?
C36 C37 1.382(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.386(3) . ?
C37 C41 1.507(3) . ?
C38 C39 1.400(3) . ?
C38 H38 0.9500 . ?
C39 C42 1.503(3) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.448(2) . ?
C43 C48 1.450(2) . ?
C44 C45 1.371(2) . ?
C44 C49 1.502(3) . ?
C45 C46 1.416(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.417(2) . ?
C46 C50 1.425(2) . ?
C47 C48 1.362(2) . ?
C47 H47 0.9500 . ?
C48 C51 1.501(2) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C50 1.412(4) 2_675 ?
C50 H50 0.9500 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.392(3) . ?
C52 C57 1.393(3) . ?
C53 C54 1.394(3) . ?
C53 C58 1.506(3) . ?
C54 C55 1.385(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.392(3) . ?
C55 C59 1.512(3) . ?
C56 C57 1.388(3) . ?
C56 H56 0.9500 . ?
C57 C60 1.502(3) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C2 108.77(16) . . ?
C1 N1 C4 127.17(15) . . ?
C2 N1 C4 122.34(16) . . ?
C1 N2 C3 109.29(17) . . ?
C1 N2 C13 123.75(16) . . ?
C3 N2 C13 126.92(16) . . ?
C1 N3 N4 112.39(15) . . ?
C22 N4 N3 116.24(15) . . ?
C31 N5 C33 109.27(15) . . ?
C31 N5 C34 124.84(14) . . ?
C33 N5 C34 125.70(15) . . ?
C31 N6 C32 108.84(15) . . ?
C31 N6 C52 128.58(14) . . ?
C32 N6 C52 122.17(14) . . ?
C31 N7 N8 111.65(14) . . ?
C43 N8 N7 117.80(14) . . ?
N3 C1 N2 120.76(17) . . ?
N3 C1 N1 133.11(16) . . ?
N2 C1 N1 106.12(15) . . ?
C3 C2 N1 107.83(18) . . ?
C3 C2 H2 126.1 . . ?
N1 C2 H2 126.1 . . ?
C2 C3 N2 107.99(17) . . ?
C2 C3 H3 126.0 . . ?
N2 C3 H3 126.0 . . ?
C9 C4 C5 122.13(17) . . ?
C9 C4 N1 118.84(16) . . ?
C5 C4 N1 118.95(17) . . ?
C6 C5 C4 117.51(17) . . ?
C6 C5 C10 121.47(18) . . ?
C4 C5 C10 121.01(18) . . ?
C7 C6 C5 122.11(18) . . ?
C7 C6 H6 118.9 . . ?
C5 C6 H6 118.9 . . ?
C8 C7 C6 118.44(18) . . ?
C8 C7 C11 120.40(19) . . ?
C6 C7 C11 121.15(19) . . ?
C7 C8 C9 121.87(18) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 H8 119.1 . . ?
C4 C9 C8 117.91(17) . . ?
C4 C9 C12 121.85(18) . . ?
C8 C9 C12 120.21(18) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C13 C14 122.8(2) . . ?
C18 C13 N2 118.71(19) . . ?
C14 C13 N2 118.49(18) . . ?
C13 C14 C15 117.4(2) . . ?
C13 C14 C19 121.7(2) . . ?
C15 C14 C19 120.9(2) . . ?
C16 C15 C14 121.3(2) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C15 C16 C17 119.2(2) . . ?
C15 C16 C20 120.2(3) . . ?
C17 C16 C20 120.6(3) . . ?
C16 C17 C18 121.6(2) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 H17 119.2 . . ?
C13 C18 C17 117.6(2) . . ?
C13 C18 C21 121.4(2) . . ?
C17 C18 C21 121.0(2) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N4 C22 C23 113.46(15) . . ?
N4 C22 C27 128.43(15) . . ?
C23 C22 C27 118.09(14) . . ?
C24 C23 C22 119.89(16) . . ?
C24 C23 C28 121.00(15) . . ?
C22 C23 C28 119.07(14) . . ?
C23 C24 C25 122.87(16) . . ?
C23 C24 H24 118.6 . . ?
C25 C24 H24 118.6 . . ?
C29 C25 C24 124.36(17) . . ?
C29 C25 C26 119.51(17) . . ?
C24 C25 C26 116.12(16) . . ?
C27 C26 C25 124.29(17) . . ?
C27 C26 H26 117.9 . . ?
C25 C26 H26 117.9 . . ?
C26 C27 C22 118.70(15) . . ?
C26 C27 C30 117.55(16) . . ?
C22 C27 C30 123.73(15) . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C29 C29 C25 124.9(2) 2_766 . ?
C29 C29 H29 117.6 2_766 . ?
C25 C29 H29 117.6 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N7 C31 N6 133.09(16) . . ?
N7 C31 N5 120.88(15) . . ?
N6 C31 N5 106.02(14) . . ?
C33 C32 N6 108.05(15) . . ?
C33 C32 H32 126.0 . . ?
N6 C32 H32 126.0 . . ?
C32 C33 N5 107.81(16) . . ?
C32 C33 H33 126.1 . . ?
N5 C33 H33 126.1 . . ?
C39 C34 C35 122.59(18) . . ?
C39 C34 N5 119.07(17) . . ?
C35 C34 N5 118.32(17) . . ?
C36 C35 C34 117.42(19) . . ?
C36 C35 C40 119.83(19) . . ?
C34 C35 C40 122.74(19) . . ?
C37 C36 C35 122.1(2) . . ?
C37 C36 H36 118.9 . . ?
C35 C36 H36 118.9 . . ?
C36 C37 C38 118.57(19) . . ?
C36 C37 C41 121.2(2) . . ?
C38 C37 C41 120.2(2) . . ?
C37 C38 C39 122.0(2) . . ?
C37 C38 H38 119.0 . . ?
C39 C38 H38 119.0 . . ?
C34 C39 C38 117.23(19) . . ?
C34 C39 C42 121.84(18) . . ?
C38 C39 C42 120.93(19) . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N8 C43 C44 129.25(16) . . ?
N8 C43 C48 113.05(15) . . ?
C44 C43 C48 117.66(14) . . ?
C45 C44 C43 118.37(16) . . ?
C45 C44 C49 118.70(16) . . ?
C43 C44 C49 122.93(15) . . ?
C44 C45 C46 124.43(16) . . ?
C44 C45 H45 117.8 . . ?
C46 C45 H45 117.8 . . ?
C45 C46 C47 116.43(15) . . ?
C45 C46 C50 120.27(16) . . ?
C47 C46 C50 123.30(16) . . ?
C48 C47 C46 122.11(16) . . ?
C48 C47 H47 118.9 . . ?
C46 C47 H47 118.9 . . ?
C47 C48 C43 120.92(16) . . ?
C47 C48 C51 120.16(16) . . ?
C43 C48 C51 118.92(15) . . ?
C44 C49 H49A 109.5 . . ?
C44 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C44 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C50 C50 C46 124.3(2) 2_675 . ?
C50 C50 H50 117.8 2_675 . ?
C46 C50 H50 117.8 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 C57 122.39(18) . . ?
C53 C52 N6 118.71(16) . . ?
C57 C52 N6 118.86(16) . . ?
C52 C53 C54 117.66(18) . . ?
C52 C53 C58 121.01(18) . . ?
C54 C53 C58 121.24(18) . . ?
C55 C54 C53 121.91(18) . . ?
C55 C54 H54 119.0 . . ?
C53 C54 H54 119.0 . . ?
C54 C55 C56 118.36(19) . . ?
C54 C55 C59 121.03(19) . . ?
C56 C55 C59 120.6(2) . . ?
C57 C56 C55 121.99(19) . . ?
C57 C56 H56 119.0 . . ?
C55 C56 H56 119.0 . . ?
C56 C57 C52 117.68(17) . . ?
C56 C57 C60 121.19(18) . . ?
C52 C57 C60 121.09(18) . . ?
C53 C58 H58A 109.5 . . ?
C53 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C53 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C55 C59 H59A 109.5 . . ?
C55 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C55 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N3 N4 C22 171.50(15) . . . . ?
C31 N7 N8 C43 178.01(15) . . . . ?
N4 N3 C1 N2 168.46(16) . . . . ?
N4 N3 C1 N1 -12.5(3) . . . . ?
C3 N2 C1 N3 179.16(17) . . . . ?
C13 N2 C1 N3 -3.2(3) . . . . ?
C3 N2 C1 N1 -0.1(2) . . . . ?
C13 N2 C1 N1 177.54(17) . . . . ?
C2 N1 C1 N3 -179.2(2) . . . . ?
C4 N1 C1 N3 -14.1(3) . . . . ?
C2 N1 C1 N2 0.0(2) . . . . ?
C4 N1 C1 N2 165.10(17) . . . . ?
C1 N1 C2 C3 0.2(2) . . . . ?
C4 N1 C2 C3 -165.79(18) . . . . ?
N1 C2 C3 N2 -0.3(2) . . . . ?
C1 N2 C3 C2 0.3(2) . . . . ?
C13 N2 C3 C2 -177.3(2) . . . . ?
C1 N1 C4 C9 115.3(2) . . . . ?
C2 N1 C4 C9 -81.4(2) . . . . ?
C1 N1 C4 C5 -67.8(2) . . . . ?
C2 N1 C4 C5 95.5(2) . . . . ?
C9 C4 C5 C6 -1.6(3) . . . . ?
N1 C4 C5 C6 -178.34(17) . . . . ?
C9 C4 C5 C10 179.56(19) . . . . ?
N1 C4 C5 C10 2.8(3) . . . . ?
C4 C5 C6 C7 1.1(3) . . . . ?
C10 C5 C6 C7 180.0(2) . . . . ?
C5 C6 C7 C8 -0.1(3) . . . . ?
C5 C6 C7 C11 -178.7(2) . . . . ?
C6 C7 C8 C9 -0.6(3) . . . . ?
C11 C7 C8 C9 178.0(2) . . . . ?
C5 C4 C9 C8 0.9(3) . . . . ?
N1 C4 C9 C8 177.70(16) . . . . ?
C5 C4 C9 C12 179.16(19) . . . . ?
N1 C4 C9 C12 -4.1(3) . . . . ?
C7 C8 C9 C4 0.2(3) . . . . ?
C7 C8 C9 C12 -178.1(2) . . . . ?
C1 N2 C13 C18 107.2(2) . . . . ?
C3 N2 C13 C18 -75.5(3) . . . . ?
C1 N2 C13 C14 -72.3(3) . . . . ?
C3 N2 C13 C14 104.9(2) . . . . ?
C18 C13 C14 C15 -2.1(3) . . . . ?
N2 C13 C14 C15 177.43(18) . . . . ?
C18 C13 C14 C19 178.5(2) . . . . ?
N2 C13 C14 C19 -2.0(3) . . . . ?
C13 C14 C15 C16 0.5(4) . . . . ?
C19 C14 C15 C16 180.0(2) . . . . ?
C14 C15 C16 C17 0.6(4) . . . . ?
C14 C15 C16 C20 -179.1(3) . . . . ?
C15 C16 C17 C18 -0.4(5) . . . . ?
C20 C16 C17 C18 179.4(3) . . . . ?
C14 C13 C18 C17 2.4(4) . . . . ?
N2 C13 C18 C17 -177.2(2) . . . . ?
C14 C13 C18 C21 -178.5(2) . . . . ?
N2 C13 C18 C21 2.0(4) . . . . ?
C16 C17 C18 C13 -1.1(5) . . . . ?
C16 C17 C18 C21 179.8(3) . . . . ?
N3 N4 C22 C23 177.69(13) . . . . ?
N3 N4 C22 C27 -4.2(2) . . . . ?
N4 C22 C23 C24 177.19(15) . . . . ?
C27 C22 C23 C24 -1.1(2) . . . . ?
N4 C22 C23 C28 -0.4(2) . . . . ?
C27 C22 C23 C28 -178.71(15) . . . . ?
C22 C23 C24 C25 -0.6(2) . . . . ?
C28 C23 C24 C25 176.97(16) . . . . ?
C23 C24 C25 C29 -178.70(17) . . . . ?
C23 C24 C25 C26 1.8(2) . . . . ?
C29 C25 C26 C27 179.02(17) . . . . ?
C24 C25 C26 C27 -1.5(3) . . . . ?
C25 C26 C27 C22 -0.1(3) . . . . ?
C25 C26 C27 C30 -178.29(17) . . . . ?
N4 C22 C27 C26 -176.57(16) . . . . ?
C23 C22 C27 C26 1.5(2) . . . . ?
N4 C22 C27 C30 1.5(3) . . . . ?
C23 C22 C27 C30 179.50(15) . . . . ?
C24 C25 C29 C29 0.9(4) . . . 2_766 ?
C26 C25 C29 C29 -179.7(2) . . . 2_766 ?
N8 N7 C31 N6 -8.9(3) . . . . ?
N8 N7 C31 N5 169.87(15) . . . . ?
C32 N6 C31 N7 178.27(19) . . . . ?
C52 N6 C31 N7 -9.1(3) . . . . ?
C32 N6 C31 N5 -0.6(2) . . . . ?
C52 N6 C31 N5 172.05(17) . . . . ?
C33 N5 C31 N7 -177.80(16) . . . . ?
C34 N5 C31 N7 -2.7(3) . . . . ?
C33 N5 C31 N6 1.3(2) . . . . ?
C34 N5 C31 N6 176.39(16) . . . . ?
C31 N6 C32 C33 -0.3(2) . . . . ?
C52 N6 C32 C33 -173.50(17) . . . . ?
N6 C32 C33 N5 1.0(2) . . . . ?
C31 N5 C33 C32 -1.5(2) . . . . ?
C34 N5 C33 C32 -176.53(18) . . . . ?
C31 N5 C34 C39 74.2(2) . . . . ?
C33 N5 C34 C39 -111.4(2) . . . . ?
C31 N5 C34 C35 -107.5(2) . . . . ?
C33 N5 C34 C35 66.8(2) . . . . ?
C39 C34 C35 C36 0.2(3) . . . . ?
N5 C34 C35 C36 -178.03(15) . . . . ?
C39 C34 C35 C40 179.74(17) . . . . ?
N5 C34 C35 C40 1.5(3) . . . . ?
C34 C35 C36 C37 -0.8(3) . . . . ?
C40 C35 C36 C37 179.62(18) . . . . ?
C35 C36 C37 C38 -0.2(3) . . . . ?
C35 C36 C37 C41 178.96(19) . . . . ?
C36 C37 C38 C39 1.8(3) . . . . ?
C41 C37 C38 C39 -177.32(19) . . . . ?
C35 C34 C39 C38 1.4(2) . . . . ?
N5 C34 C39 C38 179.54(15) . . . . ?
C35 C34 C39 C42 -177.88(17) . . . . ?
N5 C34 C39 C42 0.3(2) . . . . ?
C37 C38 C39 C34 -2.4(3) . . . . ?
C37 C38 C39 C42 176.87(18) . . . . ?
N7 N8 C43 C44 -6.4(3) . . . . ?
N7 N8 C43 C48 171.15(15) . . . . ?
N8 C43 C44 C45 177.24(18) . . . . ?
C48 C43 C44 C45 -0.3(3) . . . . ?
N8 C43 C44 C49 -3.5(3) . . . . ?
C48 C43 C44 C49 179.03(19) . . . . ?
C43 C44 C45 C46 -1.8(3) . . . . ?
C49 C44 C45 C46 178.9(2) . . . . ?
C44 C45 C46 C47 1.6(3) . . . . ?
C44 C45 C46 C50 -178.47(19) . . . . ?
C45 C46 C47 C48 0.9(3) . . . . ?
C50 C46 C47 C48 -179.06(18) . . . . ?
C46 C47 C48 C43 -2.9(3) . . . . ?
C46 C47 C48 C51 177.74(18) . . . . ?
N8 C43 C48 C47 -175.31(16) . . . . ?
C44 C43 C48 C47 2.6(3) . . . . ?
N8 C43 C48 C51 4.0(2) . . . . ?
C44 C43 C48 C51 -178.08(17) . . . . ?
C45 C46 C50 C50 177.2(2) . . . 2_675 ?
C47 C46 C50 C50 -2.8(4) . . . 2_675 ?
C31 N6 C52 C53 109.3(2) . . . . ?
C32 N6 C52 C53 -78.9(2) . . . . ?
C31 N6 C52 C57 -73.0(2) . . . . ?
C32 N6 C52 C57 98.8(2) . . . . ?
C57 C52 C53 C54 0.0(3) . . . . ?
N6 C52 C53 C54 177.59(15) . . . . ?
C57 C52 C53 C58 176.60(18) . . . . ?
N6 C52 C53 C58 -5.8(3) . . . . ?
C52 C53 C54 C55 0.8(3) . . . . ?
C58 C53 C54 C55 -175.80(19) . . . . ?
C53 C54 C55 C56 -1.0(3) . . . . ?
C53 C54 C55 C59 176.67(19) . . . . ?
C54 C55 C56 C57 0.4(3) . . . . ?
C59 C55 C56 C57 -177.26(19) . . . . ?
C55 C56 C57 C52 0.3(3) . . . . ?
C55 C56 C57 C60 178.06(18) . . . . ?
C53 C52 C57 C56 -0.6(3) . . . . ?
N6 C52 C57 C56 -178.13(16) . . . . ?
C53 C52 C57 C60 -178.28(18) . . . . ?
N6 C52 C57 C60 4.2(3) . . . . ?

_refine_diff_density_max         0.241
_refine_diff_density_min         -0.169
_refine_diff_density_rms         0.038



####################################################################### 
# 
# 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_yzl831_sq
_database_code_depnum_ccdc_archive 'CCDC 1903894'
loop_
_audit_author_name
_audit_author_address
'Rosario Scopelliti'
;EPFL
Switzerland
;
_audit_update_record             
;
2019-03-18 deposited with the CCDC.	2019-05-03 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT026_yzl831_sq           
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        36% Check 
RESPONSE:  The crystal shows a rather weak diffraction pattern
and this explains this unusual ratio.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H68 N8, C4 H8 O'
_chemical_formula_sum            'C64 H76 N8 O'
_chemical_formula_weight         973.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.8101(9)
_cell_length_b                   22.7080(15)
_cell_length_c                   23.9152(16)
_cell_angle_alpha                91.897(5)
_cell_angle_beta                 104.054(6)
_cell_angle_gamma                98.399(6)
_cell_volume                     6659.1(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    140.00(10)
_cell_measurement_reflns_used    3043
_cell_measurement_theta_min      4.1260
_cell_measurement_theta_max      57.4440

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear intense red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.971
_exptl_crystal_F_000             2096
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.247
_exptl_crystal_size_mid          0.212
_exptl_crystal_size_min          0.111
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -13 8 0.1205
-8 6 5 0.1019
-7 9 3 0.1051
4 9 -10 0.1143
8 -6 -6 0.0950
4 0 12 0.0553
-5 -11 4 0.1277
-3 2 -13 0.0396
5 3 9 0.0558
-1 5 14 0.0628
2 13 1 0.1079
0 10 10 0.0839
-3 -13 4 0.1233
5 -12 -5 0.1018
-6 1 12 0.1175
8 -4 0 0.0775
7 5 -7 0.1140
-7 -4 6 0.1311
2 -7 13 0.0939
6 1 8 0.0508
1 1 14 0.0603
3 10 5 0.0911
-3 10 11 0.0803
-1 -14 3 0.1248
_exptl_absorpt_coefficient_mu    0.450
_shelx_estimated_absorpt_T_min   0.897
_shelx_estimated_absorpt_T_max   0.952
_exptl_absorpt_correction_T_min  0.909
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      140.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.2665
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -71.00  30.00   1.00   10.00    --  -43.01  57.00 -30.00  101
  2  ω    -72.00  -2.00   1.00   10.00    --  -43.01 125.00  60.00   70
  3  ω   -113.00 -23.00   1.00   10.00    --  -43.01 -57.00-180.00   90
  4  ω     20.00 113.00   1.00   10.00    --   43.01  37.00  90.00   93
  5  ω     69.00  96.00   1.00   10.00    --   43.01-125.00 -30.00   27
  6  ω     38.00 117.00   1.00   40.00    --  105.68-125.00 120.00   79
  7  ω     33.00  60.00   1.00   40.00    --  105.68 -61.00 150.00   27
  8  ω     34.00 119.00   1.00   40.00    --  105.68 -77.00 -60.00   85
  9  ω     43.00 119.00   1.00   40.00    --  105.68 -45.00 -60.00   76
 10  ω     60.00 131.00   1.00   40.00    --  105.68 -45.00  30.00   71
 11  ω     40.00 118.00   1.00   40.00    --  105.68-125.00 -30.00   78
 12  ω     62.00  89.00   1.00   40.00    --  105.68 -94.00-120.00   27
 13  ω    105.00 177.00   1.00   40.00    --  105.68  77.00  90.00   72
 14  ω     42.00 128.00   1.00   40.00    --  105.68 -45.00 150.00   86
 15  ω     50.00 107.00   1.00   40.00    --  105.68 -94.00 150.00   57
 16  ω     19.00 170.00   1.00   40.00    --  105.68   0.00 -90.00  151
;
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            50119
_diffrn_reflns_av_unetI/netI     0.1297
_diffrn_reflns_av_R_equivalents  0.0848
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.603
_diffrn_reflns_theta_max         73.685
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             26071
_reflns_number_gt                9330
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury 4.0.0 (CCDC, 2018)'
_computing_publication_material  'CIFTab (Sheldrick, 2015)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0660P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         26071
_refine_ls_number_parameters     1347
_refine_ls_number_restraints     1341
_refine_ls_R_factor_all          0.1845
_refine_ls_R_factor_gt           0.0764
_refine_ls_wR_factor_ref         0.2388
_refine_ls_wR_factor_gt          0.1716
_refine_ls_goodness_of_fit_ref   0.920
_refine_ls_restrained_S_all      0.919
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.4297(5) 0.1760(3) 0.0460(2) 0.161(2) Uani 1 1 d D U . . .
C121 C 0.4123(8) 0.1447(5) 0.0945(4) 0.170(3) Uani 1 1 d D U . . .
H12G H 0.374951 0.168218 0.116794 0.204 Uiso 1 1 calc R U . . .
H12H H 0.364425 0.106035 0.080661 0.204 Uiso 1 1 calc R U . . .
C122 C 0.5108(8) 0.1344(5) 0.1304(4) 0.181(3) Uani 1 1 d D U . . .
H12I H 0.509332 0.091133 0.135141 0.218 Uiso 1 1 calc R U . . .
H12J H 0.523550 0.155334 0.168968 0.218 Uiso 1 1 calc R U . . .
C123 C 0.5972(7) 0.1574(4) 0.1021(4) 0.161(3) Uani 1 1 d D U . . .
H12K H 0.641520 0.126228 0.097442 0.194 Uiso 1 1 calc R U . . .
H12L H 0.645737 0.192278 0.125318 0.194 Uiso 1 1 calc R U . . .
C124 C 0.5399(7) 0.1751(4) 0.0447(4) 0.153(3) Uani 1 1 d D U . . .
H12M H 0.574369 0.215007 0.037360 0.184 Uiso 1 1 calc R U . . .
H12N H 0.543242 0.146005 0.013688 0.184 Uiso 1 1 calc R U . . .
O2 O 0.9220(5) 0.2566(3) 0.2089(3) 0.153(2) Uani 1 1 d D U . . .
C125 C 1.0179(6) 0.3006(3) 0.2176(3) 0.118(2) Uani 1 1 d D U . . .
H12O H 1.050635 0.297624 0.184333 0.141 Uiso 1 1 calc R U . . .
H12P H 1.072157 0.293141 0.252830 0.141 Uiso 1 1 calc R U . . .
C126 C 0.9908(6) 0.3605(3) 0.2237(3) 0.122(2) Uani 1 1 d D U . . .
H12Q H 1.010356 0.385255 0.193353 0.146 Uiso 1 1 calc R U . . .
H12R H 1.030348 0.380392 0.262019 0.146 Uiso 1 1 calc R U . . .
C127 C 0.8710(7) 0.3517(4) 0.2175(3) 0.139(2) Uani 1 1 d D U . . .
H12S H 0.854537 0.358496 0.255352 0.167 Uiso 1 1 calc R U . . .
H12T H 0.836199 0.379285 0.190396 0.167 Uiso 1 1 calc R U . . .
C128 C 0.8336(7) 0.2903(4) 0.1950(4) 0.155(3) Uani 1 1 d D U . . .
H12U H 0.773942 0.272705 0.212012 0.186 Uiso 1 1 calc R U . . .
H12V H 0.804706 0.288727 0.152592 0.186 Uiso 1 1 calc R U . . .
N1 N 0.6387(4) 0.60573(14) 0.36090(14) 0.0716(11) Uani 1 1 d . . . . .
N2 N 0.5094(4) 0.61995(15) 0.40317(16) 0.0772(12) Uani 1 1 d . . . . .
N3 N 0.4930(3) 0.52224(14) 0.36460(13) 0.0666(11) Uani 1 1 d . . . . .
N4 N 0.5432(3) 0.48410(14) 0.34056(14) 0.0651(10) Uani 1 1 d . . . . .
N5 N 0.0540(3) -0.00925(14) 0.16597(14) 0.0675(11) Uani 1 1 d . . . . .
N6 N -0.0408(3) -0.01536(15) 0.12589(13) 0.0659(10) Uani 1 1 d . . . . .
N7 N -0.1862(3) -0.08427(15) 0.07258(14) 0.0686(10) Uani 1 1 d . . . . .
N8 N -0.0792(3) -0.12184(14) 0.14367(14) 0.0668(10) Uani 1 1 d . . . . .
C1 C 0.5470(4) 0.57777(17) 0.37430(16) 0.0659(13) Uani 1 1 d . . . . .
C2 C 0.6565(5) 0.66574(18) 0.3823(2) 0.0878(18) Uani 1 1 d . . . . .
H2 H 0.714215 0.695450 0.378404 0.105 Uiso 1 1 calc R U . . .
C3 C 0.5803(5) 0.6741(2) 0.4088(2) 0.0924(19) Uani 1 1 d . . . . .
H3 H 0.574554 0.710235 0.428085 0.111 Uiso 1 1 calc R U . . .
C4 C 0.4209(5) 0.60660(19) 0.43026(19) 0.0728(13) Uani 1 1 d . . . . .
C5 C 0.3166(5) 0.6131(2) 0.3995(2) 0.0781(13) Uani 1 1 d . . . . .
C6 C 0.2325(5) 0.6007(2) 0.4270(2) 0.0835(15) Uani 1 1 d . . . . .
H6 H 0.160378 0.604484 0.406838 0.100 Uiso 1 1 calc R U . . .
C7 C 0.2515(5) 0.5831(2) 0.4827(2) 0.0762(13) Uani 1 1 d . . . . .
C8 C 0.3556(5) 0.5762(2) 0.51162(18) 0.0721(13) Uani 1 1 d . . . . .
H8 H 0.368274 0.563211 0.549691 0.087 Uiso 1 1 calc R U . . .
C9 C 0.4427(5) 0.58798(19) 0.48611(18) 0.0717(12) Uani 1 1 d . . . . .
C10 C 0.2949(6) 0.6325(3) 0.3382(2) 0.114(2) Uani 1 1 d . . . . .
H10A H 0.333051 0.673201 0.338227 0.171 Uiso 1 1 calc R U . . .
H10B H 0.216414 0.631499 0.322769 0.171 Uiso 1 1 calc R U . . .
H10C H 0.321266 0.605373 0.314012 0.171 Uiso 1 1 calc R U . . .
C11 C 0.1597(4) 0.5726(2) 0.5128(2) 0.0821(15) Uani 1 1 d . . . . .
H11A H 0.146397 0.610986 0.527189 0.123 Uiso 1 1 calc R U . . .
H11B H 0.179856 0.547766 0.545192 0.123 Uiso 1 1 calc R U . . .
H11C H 0.093380 0.552237 0.485297 0.123 Uiso 1 1 calc R U . . .
C12 C 0.5553(5) 0.5794(2) 0.5169(2) 0.0832(15) Uani 1 1 d . . . . .
H12A H 0.581205 0.551013 0.493697 0.125 Uiso 1 1 calc R U . . .
H12B H 0.554294 0.563776 0.554487 0.125 Uiso 1 1 calc R U . . .
H12C H 0.604212 0.617727 0.522602 0.125 Uiso 1 1 calc R U . . .
C13 C 0.7084(4) 0.58186(16) 0.33103(17) 0.0628(11) Uani 1 1 d . . . . .
C14 C 0.6741(4) 0.57015(18) 0.27100(18) 0.0677(12) Uani 1 1 d . . . . .
C15 C 0.7460(5) 0.5501(2) 0.2427(2) 0.0836(15) Uani 1 1 d . . . . .
H15 H 0.723064 0.540466 0.202128 0.100 Uiso 1 1 calc R U . . .
C16 C 0.8506(6) 0.5439(2) 0.2723(3) 0.0995(18) Uani 1 1 d . . . . .
C17 C 0.8813(5) 0.5558(2) 0.3314(3) 0.0959(16) Uani 1 1 d . . . . .
H17 H 0.952621 0.551275 0.352108 0.115 Uiso 1 1 calc R U . . .
C18 C 0.8107(5) 0.5743(2) 0.3612(2) 0.0789(13) Uani 1 1 d . . . . .
C19 C 0.5617(5) 0.5785(2) 0.2384(2) 0.0875(16) Uani 1 1 d . . . . .
H19A H 0.507770 0.547137 0.246928 0.131 Uiso 1 1 calc R U . . .
H19B H 0.556809 0.576210 0.196855 0.131 Uiso 1 1 calc R U . . .
H19C H 0.547291 0.617641 0.250264 0.131 Uiso 1 1 calc R U . . .
C20 C 0.9293(6) 0.5250(3) 0.2398(4) 0.141(3) Uani 1 1 d . U . . .
H20A H 0.995622 0.517739 0.267391 0.212 Uiso 1 1 calc R U . . .
H20B H 0.948077 0.556609 0.215342 0.212 Uiso 1 1 calc R U . . .
H20C H 0.895230 0.488270 0.215481 0.212 Uiso 1 1 calc R U . . .
C21 C 0.8455(6) 0.5855(3) 0.4264(2) 0.115(2) Uani 1 1 d . U . . .
H21A H 0.860539 0.628579 0.436672 0.172 Uiso 1 1 calc R U . . .
H21B H 0.911539 0.568118 0.441572 0.172 Uiso 1 1 calc R U . . .
H21C H 0.787083 0.567064 0.443109 0.172 Uiso 1 1 calc R U . . .
C22 C 0.4849(4) 0.42695(17) 0.32672(15) 0.0608(11) Uani 1 1 d . . . . .
C23 C 0.3721(4) 0.40955(19) 0.32200(16) 0.0664(12) Uani 1 1 d . . . . .
C24 C 0.3283(5) 0.3492(2) 0.30957(17) 0.0746(14) Uani 1 1 d . . . . .
H24 H 0.253067 0.337359 0.307248 0.090 Uiso 1 1 calc R U . . .
C25 C 0.3887(5) 0.3061(2) 0.30052(17) 0.0773(14) Uani 1 1 d . . . . .
C26 C 0.4979(5) 0.32456(19) 0.30172(17) 0.0749(14) Uani 1 1 d . . . . .
H26 H 0.540263 0.295797 0.293747 0.090 Uiso 1 1 calc R U . . .
C27 C 0.5467(4) 0.38406(18) 0.31432(16) 0.0672(12) Uani 1 1 d . . . . .
C28 C 0.2935(4) 0.4519(2) 0.32640(19) 0.0765(13) Uani 1 1 d . . . . .
H28A H 0.307424 0.467697 0.366598 0.115 Uiso 1 1 calc R U . . .
H28B H 0.218574 0.430519 0.313630 0.115 Uiso 1 1 calc R U . . .
H28C H 0.303291 0.484862 0.301817 0.115 Uiso 1 1 calc R U . . .
C29 C 0.6632(4) 0.4022(2) 0.3137(2) 0.0817(14) Uani 1 1 d . . . . .
H29A H 0.668360 0.432601 0.285957 0.123 Uiso 1 1 calc R U . . .
H29B H 0.692368 0.367312 0.302440 0.123 Uiso 1 1 calc R U . . .
H29C H 0.705443 0.418546 0.352362 0.123 Uiso 1 1 calc R U . . .
C30 C 0.3347(5) 0.2418(2) 0.28630(19) 0.092(2) Uani 1 1 d . . . . .
H30A H 0.381661 0.216004 0.309745 0.110 Uiso 1 1 calc R U . . .
H30B H 0.264542 0.236572 0.297473 0.110 Uiso 1 1 calc R U . . .
C31 C 0.3141(5) 0.2220(2) 0.2254(2) 0.0898(19) Uani 1 1 d . . . . .
H31A H 0.384810 0.220867 0.215841 0.108 Uiso 1 1 calc R U . . .
H31B H 0.277471 0.251448 0.201651 0.108 Uiso 1 1 calc R U . . .
C32 C 0.2441(5) 0.16071(19) 0.20952(18) 0.0761(14) Uani 1 1 d . . . . .
C33 C 0.2839(5) 0.1085(2) 0.22465(18) 0.0771(14) Uani 1 1 d . . . . .
H33 H 0.357964 0.110771 0.245327 0.093 Uiso 1 1 calc R U . . .
C34 C 0.2194(4) 0.05315(19) 0.21064(17) 0.0695(12) Uani 1 1 d . . . . .
C35 C 0.1089(4) 0.04866(17) 0.17994(15) 0.0620(11) Uani 1 1 d . . . . .
C36 C 0.0640(4) 0.10195(18) 0.16679(16) 0.0662(12) Uani 1 1 d . . . . .
C37 C 0.1336(5) 0.15655(19) 0.18225(18) 0.0746(14) Uani 1 1 d . . . . .
H37 H 0.104469 0.192306 0.173836 0.089 Uiso 1 1 calc R U . . .
C38 C 0.2663(5) -0.0021(2) 0.2283(2) 0.0862(15) Uani 1 1 d . . . . .
H38A H 0.261346 -0.027953 0.193855 0.129 Uiso 1 1 calc R U . . .
H38B H 0.225305 -0.023448 0.253210 0.129 Uiso 1 1 calc R U . . .
H38C H 0.342874 0.008921 0.249550 0.129 Uiso 1 1 calc R U . . .
C39 C -0.0543(5) 0.1044(2) 0.1409(2) 0.0812(14) Uani 1 1 d . . . . .
H39A H -0.073326 0.090642 0.099853 0.122 Uiso 1 1 calc R U . . .
H39B H -0.067677 0.145579 0.144739 0.122 Uiso 1 1 calc R U . . .
H39C H -0.099058 0.078652 0.161075 0.122 Uiso 1 1 calc R U . . .
C40 C -0.0947(4) -0.06990(17) 0.11680(16) 0.0610(11) Uani 1 1 d . . . . .
C41 C -0.1637(5) -0.1671(2) 0.11523(18) 0.0783(15) Uani 1 1 d . . . . .
H41 H -0.173267 -0.207266 0.125390 0.094 Uiso 1 1 calc R U . . .
C42 C -0.2281(5) -0.14475(19) 0.07183(18) 0.0745(14) Uani 1 1 d . . . . .
H42 H -0.290899 -0.165900 0.045184 0.089 Uiso 1 1 calc R U . . .
C43 C -0.2262(4) -0.04268(19) 0.03211(17) 0.0669(12) Uani 1 1 d . . . . .
C44 C -0.1795(4) -0.03358(19) -0.01453(18) 0.0677(12) Uani 1 1 d . . . . .
C45 C -0.2190(4) 0.0069(2) -0.05313(19) 0.0747(13) Uani 1 1 d . . . . .
H45 H -0.188322 0.013797 -0.085177 0.090 Uiso 1 1 calc R U . . .
C46 C -0.3018(5) 0.0377(2) -0.0467(2) 0.0765(13) Uani 1 1 d . . . . .
C47 C -0.3447(5) 0.0277(2) 0.0010(2) 0.0822(14) Uani 1 1 d . . . . .
H47 H -0.400054 0.049162 0.006580 0.099 Uiso 1 1 calc R U . . .
C48 C -0.3089(4) -0.0124(2) 0.04009(19) 0.0717(12) Uani 1 1 d . . . . .
C49 C -0.0919(5) -0.0665(2) -0.0228(2) 0.0789(14) Uani 1 1 d . . . . .
H49A H -0.032346 -0.060874 0.012389 0.118 Uiso 1 1 calc R U . . .
H49B H -0.064433 -0.051337 -0.055281 0.118 Uiso 1 1 calc R U . . .
H49C H -0.121172 -0.109114 -0.031069 0.118 Uiso 1 1 calc R U . . .
C50 C -0.3456(5) 0.0810(3) -0.0901(2) 0.1020(19) Uani 1 1 d . . . . .
H50A H -0.287636 0.098884 -0.107386 0.153 Uiso 1 1 calc R U . . .
H50B H -0.371058 0.112554 -0.070354 0.153 Uiso 1 1 calc R U . . .
H50C H -0.406437 0.059689 -0.120391 0.153 Uiso 1 1 calc R U . . .
C51 C -0.3522(5) -0.0224(3) 0.0928(2) 0.0933(17) Uani 1 1 d . . . . .
H51A H -0.383371 -0.064568 0.092261 0.140 Uiso 1 1 calc R U . . .
H51B H -0.408640 0.002385 0.092848 0.140 Uiso 1 1 calc R U . . .
H51C H -0.292559 -0.011642 0.127689 0.140 Uiso 1 1 calc R U . . .
C52 C 0.0049(4) -0.13086(17) 0.19285(17) 0.0664(11) Uani 1 1 d . . . . .
C53 C 0.0831(5) -0.1638(2) 0.1847(2) 0.0732(12) Uani 1 1 d . . . . .
C54 C 0.1598(5) -0.1759(2) 0.2334(2) 0.0808(14) Uani 1 1 d . . . . .
H54 H 0.213569 -0.198950 0.228538 0.097 Uiso 1 1 calc R U . . .
C55 C 0.1600(5) -0.1553(2) 0.2887(2) 0.0866(15) Uani 1 1 d . . . . .
C56 C 0.0806(5) -0.1215(2) 0.29489(19) 0.0796(14) Uani 1 1 d . . . . .
H56 H 0.080648 -0.106711 0.332502 0.095 Uiso 1 1 calc R U . . .
C57 C 0.0015(4) -0.10889(18) 0.24800(17) 0.0683(12) Uani 1 1 d . . . . .
C58 C 0.0876(5) -0.1844(2) 0.1245(2) 0.0902(17) Uani 1 1 d . . . . .
H58A H 0.023189 -0.214051 0.107122 0.135 Uiso 1 1 calc R U . . .
H58B H 0.153540 -0.202240 0.126882 0.135 Uiso 1 1 calc R U . . .
H58C H 0.088945 -0.150123 0.100689 0.135 Uiso 1 1 calc R U . . .
C59 C 0.2433(6) -0.1699(3) 0.3414(3) 0.119(2) Uani 1 1 d . . . . .
H59A H 0.205828 -0.194969 0.365512 0.179 Uiso 1 1 calc R U . . .
H59B H 0.281962 -0.132884 0.363862 0.179 Uiso 1 1 calc R U . . .
H59C H 0.295613 -0.191426 0.328929 0.179 Uiso 1 1 calc R U . . .
C60 C -0.0840(5) -0.0733(2) 0.2557(2) 0.0819(15) Uani 1 1 d . . . . .
H60A H -0.071154 -0.034273 0.240107 0.123 Uiso 1 1 calc R U . . .
H60B H -0.080812 -0.067722 0.296924 0.123 Uiso 1 1 calc R U . . .
H60C H -0.156025 -0.094546 0.235124 0.123 Uiso 1 1 calc R U . . .
N9 N 0.0752(3) 0.09330(14) 0.37377(13) 0.0640(10) Uani 1 1 d . . . . .
N10 N 0.0370(3) 0.18376(15) 0.36485(13) 0.0655(10) Uani 1 1 d . . . . .
N11 N 0.0865(3) 0.14566(14) 0.46144(12) 0.0615(10) Uani 1 1 d . . . . .
N12 N 0.0559(3) 0.19470(14) 0.48290(12) 0.0620(10) Uani 1 1 d . . . . .
N13 N 0.2229(4) 0.35402(17) 0.98548(14) 0.0806(13) Uani 1 1 d . . . . .
N14 N 0.3218(4) 0.37263(17) 1.02269(14) 0.0803(13) Uani 1 1 d . . . . .
N15 N 0.2329(4) 0.36764(17) 1.10229(15) 0.0880(14) Uani 1 1 d . . . . .
N16 N 0.4019(4) 0.40842(17) 1.11838(14) 0.0862(14) Uani 1 1 d . . . . .
C61 C 0.0664(4) 0.14296(17) 0.40480(16) 0.0601(11) Uani 1 1 d . . . . .
C62 C 0.0531(5) 0.10318(19) 0.31529(16) 0.0756(15) Uani 1 1 d . . . . .
H62 H 0.054301 0.075639 0.284766 0.091 Uiso 1 1 calc R U . . .
C63 C 0.0300(5) 0.1579(2) 0.30994(17) 0.0774(15) Uani 1 1 d . . . . .
H63 H 0.011697 0.176597 0.274669 0.093 Uiso 1 1 calc R U . . .
C64 C 0.1052(4) 0.04057(17) 0.40076(16) 0.0647(11) Uani 1 1 d . . . . .
C65 C 0.0240(4) 0.00038(18) 0.41575(17) 0.0653(11) Uani 1 1 d . . . . .
C66 C 0.0548(5) -0.04871(19) 0.44390(19) 0.0729(12) Uani 1 1 d . . . . .
H66 H 0.000755 -0.076342 0.454342 0.087 Uiso 1 1 calc R U . . .
C67 C 0.1620(5) -0.0593(2) 0.4576(2) 0.0732(12) Uani 1 1 d . . . . .
C68 C 0.2390(5) -0.0186(2) 0.4413(2) 0.0786(13) Uani 1 1 d . . . . .
H68 H 0.312651 -0.025161 0.449986 0.094 Uiso 1 1 calc R U . . .
C69 C 0.2117(5) 0.0315(2) 0.4127(2) 0.0765(13) Uani 1 1 d . . . . .
C70 C -0.0918(4) 0.0110(2) 0.4020(2) 0.0773(13) Uani 1 1 d . . . . .
H70A H -0.098209 0.044526 0.427184 0.116 Uiso 1 1 calc R U . . .
H70B H -0.138934 -0.024896 0.408179 0.116 Uiso 1 1 calc R U . . .
H70C H -0.114054 0.020480 0.361525 0.116 Uiso 1 1 calc R U . . .
C71 C 0.1925(5) -0.1132(2) 0.4890(3) 0.1000(18) Uani 1 1 d . . . . .
H71A H 0.184477 -0.146979 0.460933 0.150 Uiso 1 1 calc R U . . .
H71B H 0.144581 -0.123325 0.514764 0.150 Uiso 1 1 calc R U . . .
H71C H 0.268370 -0.104283 0.511883 0.150 Uiso 1 1 calc R U . . .
C72 C 0.2991(5) 0.0766(3) 0.3969(3) 0.109(2) Uani 1 1 d . . . . .
H72A H 0.371026 0.065439 0.412630 0.164 Uiso 1 1 calc R U . . .
H72B H 0.297336 0.116493 0.413284 0.164 Uiso 1 1 calc R U . . .
H72C H 0.285004 0.076822 0.354790 0.164 Uiso 1 1 calc R U . . .
C73 C 0.0360(4) 0.24652(18) 0.37674(16) 0.0630(11) Uani 1 1 d . . . . .
C74 C -0.0610(5) 0.2671(2) 0.36355(18) 0.0712(12) Uani 1 1 d . . . . .
C75 C -0.0590(5) 0.3289(2) 0.37211(18) 0.0755(13) Uani 1 1 d . . . . .
H75 H -0.125903 0.344173 0.363380 0.091 Uiso 1 1 calc R U . . .
C76 C 0.0363(5) 0.36792(19) 0.39261(18) 0.0723(13) Uani 1 1 d . . . . .
C77 C 0.1325(5) 0.34461(19) 0.40643(17) 0.0692(12) Uani 1 1 d . . . . .
H77 H 0.199077 0.370883 0.421587 0.083 Uiso 1 1 calc R U . . .
C78 C 0.1346(4) 0.28383(18) 0.39883(17) 0.0668(12) Uani 1 1 d . . . . .
C79 C -0.1682(5) 0.2253(2) 0.3429(2) 0.0897(16) Uani 1 1 d . . . . .
H79A H -0.172822 0.206610 0.304702 0.135 Uiso 1 1 calc R U . . .
H79B H -0.228603 0.247882 0.340490 0.135 Uiso 1 1 calc R U . . .
H79C H -0.172642 0.194362 0.370237 0.135 Uiso 1 1 calc R U . . .
C80 C 0.0369(5) 0.4339(2) 0.3996(2) 0.0950(19) Uani 1 1 d . . . . .
H80A H 0.053557 0.446581 0.440802 0.142 Uiso 1 1 calc R U . . .
H80B H -0.034846 0.443129 0.380155 0.142 Uiso 1 1 calc R U . . .
H80C H 0.092418 0.455048 0.382428 0.142 Uiso 1 1 calc R U . . .
C81 C 0.2396(4) 0.2601(2) 0.4174(2) 0.0805(14) Uani 1 1 d . . . . .
H81A H 0.247406 0.246566 0.456487 0.121 Uiso 1 1 calc R U . . .
H81B H 0.300505 0.291594 0.417213 0.121 Uiso 1 1 calc R U . . .
H81C H 0.239675 0.226427 0.390655 0.121 Uiso 1 1 calc R U . . .
C82 C 0.0866(4) 0.20400(16) 0.54241(15) 0.0604(11) Uani 1 1 d . . . . .
C83 C 0.0283(4) 0.24361(17) 0.56477(16) 0.0642(11) Uani 1 1 d . . . . .
C84 C 0.0438(4) 0.25325(18) 0.62344(17) 0.0678(12) Uani 1 1 d . . . . .
H84 H 0.003257 0.279202 0.638012 0.081 Uiso 1 1 calc R U . . .
C85 C 0.1193(4) 0.22507(18) 0.66232(17) 0.0681(12) Uani 1 1 d . . . . .
C86 C 0.1804(4) 0.19002(18) 0.64010(16) 0.0691(13) Uani 1 1 d . . . . .
H86 H 0.233618 0.172528 0.666293 0.083 Uiso 1 1 calc R U . . .
C87 C 0.1684(4) 0.17889(17) 0.58136(16) 0.0638(11) Uani 1 1 d . . . . .
C88 C -0.0520(5) 0.2741(2) 0.52391(19) 0.0773(14) Uani 1 1 d . . . . .
H88A H -0.013828 0.299453 0.500360 0.116 Uiso 1 1 calc R U . . .
H88B H -0.086827 0.298726 0.546041 0.116 Uiso 1 1 calc R U . . .
H88C H -0.107597 0.244010 0.498686 0.116 Uiso 1 1 calc R U . . .
C89 C 0.2460(5) 0.1440(2) 0.56259(19) 0.0803(14) Uani 1 1 d . . . . .
H89A H 0.206875 0.104837 0.545047 0.120 Uiso 1 1 calc R U . . .
H89B H 0.304340 0.138679 0.596188 0.120 Uiso 1 1 calc R U . . .
H89C H 0.277456 0.165604 0.534238 0.120 Uiso 1 1 calc R U . . .
C90 C 0.1367(5) 0.23648(19) 0.72721(16) 0.0752(15) Uani 1 1 d . . . . .
H90A H 0.065036 0.233825 0.736521 0.090 Uiso 1 1 calc R U . . .
H90B H 0.174727 0.205245 0.747264 0.090 Uiso 1 1 calc R U . . .
C91 C 0.2029(5) 0.2971(2) 0.74895(16) 0.0802(17) Uani 1 1 d . . . . .
H91A H 0.276963 0.298392 0.742861 0.096 Uiso 1 1 calc R U . . .
H91B H 0.168490 0.328003 0.726344 0.096 Uiso 1 1 calc R U . . .
C92 C 0.2118(4) 0.31086(18) 0.81202(16) 0.0676(12) Uani 1 1 d . . . . .
C93 C 0.1215(5) 0.3224(2) 0.83052(18) 0.0748(14) Uani 1 1 d . . . . .
H93 H 0.054023 0.321647 0.802817 0.090 Uiso 1 1 calc R U . . .
C94 C 0.1275(5) 0.33495(19) 0.88871(19) 0.0745(13) Uani 1 1 d . . . . .
C95 C 0.2283(4) 0.33722(18) 0.92995(16) 0.0693(12) Uani 1 1 d . . . . .
C96 C 0.3186(4) 0.32176(18) 0.91281(16) 0.0681(12) Uani 1 1 d . . . . .
C97 C 0.3082(4) 0.30948(18) 0.85424(16) 0.0688(12) Uani 1 1 d . . . . .
H97 H 0.369498 0.299683 0.842341 0.083 Uiso 1 1 calc R U . . .
C98 C 0.0271(5) 0.3475(3) 0.9069(2) 0.0982(19) Uani 1 1 d . . . . .
H98A H 0.039884 0.388529 0.924065 0.147 Uiso 1 1 calc R U . . .
H98B H 0.011759 0.319651 0.935427 0.147 Uiso 1 1 calc R U . . .
H98C H -0.035299 0.342440 0.873065 0.147 Uiso 1 1 calc R U . . .
C99 C 0.4248(5) 0.3129(2) 0.95388(19) 0.0858(15) Uani 1 1 d . . . . .
H99A H 0.469892 0.295414 0.932178 0.129 Uiso 1 1 calc R U . . .
H99B H 0.409308 0.286102 0.983142 0.129 Uiso 1 1 calc R U . . .
H99C H 0.463805 0.351548 0.972855 0.129 Uiso 1 1 calc R U . . .
C100 C 0.3153(5) 0.3817(2) 1.07606(17) 0.0780(15) Uani 1 1 d . . . . .
C101 C 0.2713(6) 0.3857(2) 1.1611(2) 0.0970(18) Uani 1 1 d . U . . .
H101 H 0.230222 0.381064 1.189264 0.116 Uiso 1 1 calc R U . . .
C102 C 0.3745(6) 0.4103(2) 1.17080(19) 0.0955(19) Uani 1 1 d . . . . .
H102 H 0.421234 0.426274 1.206974 0.115 Uiso 1 1 calc R U . . .
C103 C 0.1272(6) 0.3350(3) 1.0780(2) 0.0949(17) Uani 1 1 d . . . . .
C104 C 0.1171(6) 0.2708(3) 1.0664(2) 0.0975(17) Uani 1 1 d . U . . .
C105 C 0.0134(7) 0.2413(3) 1.0473(3) 0.120(2) Uani 1 1 d . U . . .
H105 H 0.003206 0.199203 1.039944 0.144 Uiso 1 1 calc R U . . .
C106 C -0.0781(7) 0.2689(4) 1.0379(3) 0.119(2) Uani 1 1 d . U . . .
C107 C -0.0649(7) 0.3321(4) 1.0493(3) 0.143(3) Uani 1 1 d . . . . .
H107 H -0.126691 0.351901 1.043418 0.172 Uiso 1 1 calc R U . . .
C108 C 0.0395(7) 0.3640(4) 1.0690(3) 0.115(2) Uani 1 1 d . . . . .
C109 C 0.2167(6) 0.2423(3) 1.0724(3) 0.1099(19) Uani 1 1 d . U . . .
H10D H 0.200404 0.200533 1.080836 0.165 Uiso 1 1 calc R U . . .
H10E H 0.275149 0.263554 1.103986 0.165 Uiso 1 1 calc R U . . .
H10F H 0.239910 0.244182 1.036250 0.165 Uiso 1 1 calc R U . . .
C110 C -0.1929(7) 0.2331(5) 1.0181(4) 0.174(4) Uani 1 1 d . U . . .
H11D H -0.245743 0.260433 1.006889 0.261 Uiso 1 1 calc R U . . .
H11E H -0.209685 0.210294 1.049746 0.261 Uiso 1 1 calc R U . . .
H11F H -0.197022 0.205588 0.984873 0.261 Uiso 1 1 calc R U . . .
C111 C 0.0566(7) 0.4322(4) 1.0774(4) 0.147(3) Uani 1 1 d . . . . .
H11G H 0.103578 0.449392 1.053345 0.221 Uiso 1 1 calc R U . . .
H11H H 0.091101 0.444766 1.118102 0.221 Uiso 1 1 calc R U . . .
H11I H -0.014040 0.446059 1.066121 0.221 Uiso 1 1 calc R U . . .
C112 C 0.5046(5) 0.4309(2) 1.10721(18) 0.0817(14) Uani 1 1 d . . . . .
C113 C 0.5839(6) 0.3951(2) 1.1119(2) 0.0948(16) Uani 1 1 d . . . . .
C114 C 0.6785(6) 0.4176(2) 1.0974(2) 0.0991(17) Uani 1 1 d . . . . .
H114 H 0.733639 0.393272 1.099946 0.119 Uiso 1 1 calc R U . . .
C115 C 0.6962(6) 0.4751(3) 1.0789(3) 0.0978(17) Uani 1 1 d . . . . .
C116 C 0.6163(5) 0.5092(2) 1.0749(2) 0.0877(15) Uani 1 1 d . . . . .
H116 H 0.628331 0.548572 1.062887 0.105 Uiso 1 1 calc R U . . .
C117 C 0.5172(5) 0.4888(2) 1.0878(2) 0.0824(14) Uani 1 1 d . . . . .
C118 C 0.5630(7) 0.3320(3) 1.1309(3) 0.128(3) Uani 1 1 d . . . . .
H11J H 0.549519 0.333635 1.169461 0.192 Uiso 1 1 calc R U . . .
H11K H 0.626789 0.312533 1.131847 0.192 Uiso 1 1 calc R U . . .
H11L H 0.499152 0.309135 1.103438 0.192 Uiso 1 1 calc R U . . .
C119 C 0.8012(6) 0.4986(3) 1.0631(4) 0.141(3) Uani 1 1 d . . . . .
H11M H 0.859331 0.510306 1.098401 0.211 Uiso 1 1 calc R U . . .
H11N H 0.791134 0.533301 1.040253 0.211 Uiso 1 1 calc R U . . .
H11O H 0.821286 0.467348 1.040321 0.211 Uiso 1 1 calc R U . . .
C120 C 0.4285(5) 0.5254(2) 1.0813(2) 0.0952(17) Uani 1 1 d . . . . .
H12D H 0.365920 0.506760 1.050420 0.143 Uiso 1 1 calc R U . . .
H12E H 0.454571 0.565555 1.071528 0.143 Uiso 1 1 calc R U . . .
H12F H 0.406550 0.528059 1.117687 0.143 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
O1 C124 1.422(8) . ?
O1 C121 1.425(8) . ?
C121 C122 1.399(10) . ?
C121 H12G 0.9900 . ?
C121 H12H 0.9900 . ?
C122 C123 1.475(8) . ?
C122 H12I 0.9900 . ?
C122 H12J 0.9900 . ?
C123 C124 1.489(9) . ?
C123 H12K 0.9900 . ?
C123 H12L 0.9900 . ?
C124 H12M 0.9900 . ?
C124 H12N 0.9900 . ?
O2 C125 1.433(7) . ?
O2 C128 1.439(9) . ?
C125 C126 1.464(8) . ?
C125 H12O 0.9900 . ?
C125 H12P 0.9900 . ?
C126 C127 1.488(8) . ?
C126 H12Q 0.9900 . ?
C126 H12R 0.9900 . ?
C127 C128 1.446(9) . ?
C127 H12S 0.9900 . ?
C127 H12T 0.9900 . ?
C128 H12U 0.9900 . ?
C128 H12V 0.9900 . ?
N1 C1 1.365(5) . ?
N1 C2 1.406(5) . ?
N1 C13 1.424(6) . ?
N2 C1 1.371(6) . ?
N2 C3 1.399(5) . ?
N2 C4 1.437(6) . ?
N3 C1 1.331(5) . ?
N3 N4 1.343(5) . ?
N4 C22 1.386(5) . ?
N5 N6 1.338(5) . ?
N5 C35 1.386(5) . ?
N6 C40 1.311(5) . ?
N7 C40 1.365(6) . ?
N7 C42 1.397(5) . ?
N7 C43 1.433(7) . ?
N8 C40 1.378(6) . ?
N8 C41 1.400(5) . ?
N8 C52 1.432(6) . ?
C2 C3 1.317(7) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C9 1.390(7) . ?
C4 C5 1.391(8) . ?
C5 C6 1.392(7) . ?
C5 C10 1.517(7) . ?
C6 C7 1.380(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.378(8) . ?
C7 C11 1.515(6) . ?
C8 C9 1.394(6) . ?
C8 H8 0.9500 . ?
C9 C12 1.495(8) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C18 1.371(7) . ?
C13 C14 1.400(6) . ?
C14 C15 1.385(7) . ?
C14 C19 1.504(8) . ?
C15 C16 1.385(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.380(9) . ?
C16 C20 1.514(8) . ?
C17 C18 1.381(8) . ?
C17 H17 0.9500 . ?
C18 C21 1.515(7) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C27 1.408(7) . ?
C22 C23 1.417(6) . ?
C23 C24 1.395(6) . ?
C23 C28 1.509(7) . ?
C24 C25 1.375(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.394(7) . ?
C25 C30 1.512(6) . ?
C26 C27 1.393(6) . ?
C26 H26 0.9500 . ?
C27 C29 1.493(7) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.458(6) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.522(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.383(8) . ?
C32 C37 1.395(8) . ?
C33 C34 1.382(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.415(7) . ?
C34 C38 1.499(8) . ?
C35 C36 1.426(7) . ?
C36 C37 1.398(6) . ?
C36 C39 1.502(7) . ?
C37 H37 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C41 C42 1.325(8) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C48 1.391(8) . ?
C43 C44 1.396(5) . ?
C44 C45 1.385(7) . ?
C44 C49 1.483(7) . ?
C45 C46 1.389(8) . ?
C45 H45 0.9500 . ?
C46 C47 1.392(6) . ?
C46 C50 1.518(8) . ?
C47 C48 1.372(8) . ?
C47 H47 0.9500 . ?
C48 C51 1.507(6) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.381(7) . ?
C52 C57 1.407(6) . ?
C53 C54 1.393(7) . ?
C53 C58 1.514(6) . ?
C54 C55 1.388(7) . ?
C54 H54 0.9500 . ?
C55 C56 1.391(8) . ?
C55 C59 1.523(8) . ?
C56 C57 1.387(7) . ?
C56 H56 0.9500 . ?
C57 C60 1.494(8) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
N9 C61 1.363(5) . ?
N9 C62 1.391(5) . ?
N9 C64 1.437(6) . ?
N10 C61 1.378(6) . ?
N10 C63 1.397(5) . ?
N10 C73 1.446(6) . ?
N11 C61 1.313(5) . ?
N11 N12 1.359(5) . ?
N12 C82 1.382(5) . ?
N13 N14 1.359(6) . ?
N13 C95 1.390(5) . ?
N14 C100 1.311(5) . ?
N15 C100 1.360(6) . ?
N15 C101 1.399(6) . ?
N15 C103 1.419(7) . ?
N16 C100 1.356(6) . ?
N16 C102 1.382(5) . ?
N16 C112 1.431(7) . ?
C62 C63 1.323(7) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C64 C69 1.371(7) . ?
C64 C65 1.403(6) . ?
C65 C66 1.378(7) . ?
C65 C70 1.497(7) . ?
C66 C67 1.391(8) . ?
C66 H66 0.9500 . ?
C67 C68 1.385(6) . ?
C67 C71 1.509(8) . ?
C68 C69 1.392(8) . ?
C68 H68 0.9500 . ?
C69 C72 1.530(6) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C74 1.361(7) . ?
C73 C78 1.388(6) . ?
C74 C75 1.408(7) . ?
C74 C79 1.513(7) . ?
C75 C76 1.370(7) . ?
C75 H75 0.9500 . ?
C76 C77 1.383(7) . ?
C76 C80 1.500(7) . ?
C77 C78 1.391(6) . ?
C77 H77 0.9500 . ?
C78 C81 1.495(7) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 C83 1.418(6) . ?
C82 C87 1.423(7) . ?
C83 C84 1.374(5) . ?
C83 C88 1.502(7) . ?
C84 C85 1.411(7) . ?
C84 H84 0.9500 . ?
C85 C86 1.373(7) . ?
C85 C90 1.521(5) . ?
C86 C87 1.386(5) . ?
C86 H86 0.9500 . ?
C87 C89 1.497(7) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 C91 1.510(5) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 C92 1.504(5) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 C93 1.390(7) . ?
C92 C97 1.398(7) . ?
C93 C94 1.392(6) . ?
C93 H93 0.9500 . ?
C94 C95 1.414(8) . ?
C94 C98 1.515(7) . ?
C95 C96 1.403(7) . ?
C96 C97 1.389(5) . ?
C96 C99 1.517(8) . ?
C97 H97 0.9500 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C101 C102 1.319(8) . ?
C101 H101 0.9500 . ?
C102 H102 0.9500 . ?
C103 C108 1.361(11) . ?
C103 C104 1.456(9) . ?
C104 C105 1.358(9) . ?
C104 C109 1.492(10) . ?
C105 C106 1.384(11) . ?
C105 H105 0.9500 . ?
C106 C107 1.429(12) . ?
C106 C110 1.528(9) . ?
C107 C108 1.387(10) . ?
C107 H107 0.9500 . ?
C108 C111 1.532(11) . ?
C109 H10D 0.9800 . ?
C109 H10E 0.9800 . ?
C109 H10F 0.9800 . ?
C110 H11D 0.9800 . ?
C110 H11E 0.9800 . ?
C110 H11F 0.9800 . ?
C111 H11G 0.9800 . ?
C111 H11H 0.9800 . ?
C111 H11I 0.9800 . ?
C112 C113 1.377(9) . ?
C112 C117 1.409(7) . ?
C113 C114 1.374(8) . ?
C113 C118 1.523(8) . ?
C114 C115 1.397(8) . ?
C114 H114 0.9500 . ?
C115 C116 1.360(9) . ?
C115 C119 1.513(8) . ?
C116 C117 1.396(8) . ?
C116 H116 0.9500 . ?
C117 C120 1.485(8) . ?
C118 H11J 0.9800 . ?
C118 H11K 0.9800 . ?
C118 H11L 0.9800 . ?
C119 H11M 0.9800 . ?
C119 H11N 0.9800 . ?
C119 H11O 0.9800 . ?
C120 H12D 0.9800 . ?
C120 H12E 0.9800 . ?
C120 H12F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C124 O1 C121 106.9(7) . . ?
C122 C121 O1 111.3(7) . . ?
C122 C121 H12G 109.4 . . ?
O1 C121 H12G 109.4 . . ?
C122 C121 H12H 109.4 . . ?
O1 C121 H12H 109.4 . . ?
H12G C121 H12H 108.0 . . ?
C121 C122 C123 106.6(8) . . ?
C121 C122 H12I 110.4 . . ?
C123 C122 H12I 110.4 . . ?
C121 C122 H12J 110.4 . . ?
C123 C122 H12J 110.4 . . ?
H12I C122 H12J 108.6 . . ?
C122 C123 C124 105.8(8) . . ?
C122 C123 H12K 110.6 . . ?
C124 C123 H12K 110.6 . . ?
C122 C123 H12L 110.6 . . ?
C124 C123 H12L 110.6 . . ?
H12K C123 H12L 108.7 . . ?
O1 C124 C123 107.1(6) . . ?
O1 C124 H12M 110.3 . . ?
C123 C124 H12M 110.3 . . ?
O1 C124 H12N 110.3 . . ?
C123 C124 H12N 110.3 . . ?
H12M C124 H12N 108.5 . . ?
C125 O2 C128 104.2(6) . . ?
O2 C125 C126 110.4(6) . . ?
O2 C125 H12O 109.6 . . ?
C126 C125 H12O 109.6 . . ?
O2 C125 H12P 109.6 . . ?
C126 C125 H12P 109.6 . . ?
H12O C125 H12P 108.1 . . ?
C125 C126 C127 105.6(6) . . ?
C125 C126 H12Q 110.6 . . ?
C127 C126 H12Q 110.6 . . ?
C125 C126 H12R 110.6 . . ?
C127 C126 H12R 110.6 . . ?
H12Q C126 H12R 108.8 . . ?
C128 C127 C126 104.5(7) . . ?
C128 C127 H12S 110.8 . . ?
C126 C127 H12S 110.8 . . ?
C128 C127 H12T 110.8 . . ?
C126 C127 H12T 110.8 . . ?
H12S C127 H12T 108.9 . . ?
O2 C128 C127 110.0(7) . . ?
O2 C128 H12U 109.7 . . ?
C127 C128 H12U 109.7 . . ?
O2 C128 H12V 109.7 . . ?
C127 C128 H12V 109.7 . . ?
H12U C128 H12V 108.2 . . ?
C1 N1 C2 107.9(4) . . ?
C1 N1 C13 129.1(3) . . ?
C2 N1 C13 123.0(3) . . ?
C1 N2 C3 108.9(4) . . ?
C1 N2 C4 123.7(3) . . ?
C3 N2 C4 126.8(4) . . ?
C1 N3 N4 113.7(4) . . ?
N3 N4 C22 114.6(4) . . ?
N6 N5 C35 115.7(4) . . ?
C40 N6 N5 114.3(4) . . ?
C40 N7 C42 109.7(4) . . ?
C40 N7 C43 123.1(3) . . ?
C42 N7 C43 127.0(4) . . ?
C40 N8 C41 108.1(4) . . ?
C40 N8 C52 128.5(3) . . ?
C41 N8 C52 123.4(4) . . ?
N3 C1 N1 133.7(4) . . ?
N3 C1 N2 119.6(4) . . ?
N1 C1 N2 106.7(3) . . ?
C3 C2 N1 109.0(4) . . ?
C3 C2 H2 125.5 . . ?
N1 C2 H2 125.5 . . ?
C2 C3 N2 107.5(4) . . ?
C2 C3 H3 126.2 . . ?
N2 C3 H3 126.2 . . ?
C9 C4 C5 122.6(5) . . ?
C9 C4 N2 118.9(5) . . ?
C5 C4 N2 118.6(4) . . ?
C4 C5 C6 117.5(5) . . ?
C4 C5 C10 121.4(5) . . ?
C6 C5 C10 121.1(6) . . ?
C7 C6 C5 121.5(6) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C8 C7 C6 119.5(5) . . ?
C8 C7 C11 119.9(4) . . ?
C6 C7 C11 120.6(6) . . ?
C7 C8 C9 121.3(4) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 H8 119.3 . . ?
C4 C9 C8 117.6(5) . . ?
C4 C9 C12 120.9(4) . . ?
C8 C9 C12 121.4(4) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C13 C14 121.2(5) . . ?
C18 C13 N1 119.2(4) . . ?
C14 C13 N1 119.4(5) . . ?
C15 C14 C13 118.2(5) . . ?
C15 C14 C19 121.1(4) . . ?
C13 C14 C19 120.7(5) . . ?
C16 C15 C14 121.3(5) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C17 C16 C15 118.7(6) . . ?
C17 C16 C20 121.1(8) . . ?
C15 C16 C20 120.1(7) . . ?
C16 C17 C18 121.5(6) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 H17 119.2 . . ?
C13 C18 C17 119.0(5) . . ?
C13 C18 C21 120.6(6) . . ?
C17 C18 C21 120.4(6) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N4 C22 C27 114.2(4) . . ?
N4 C22 C23 126.5(4) . . ?
C27 C22 C23 119.3(4) . . ?
C24 C23 C22 118.2(5) . . ?
C24 C23 C28 116.8(5) . . ?
C22 C23 C28 124.9(4) . . ?
C25 C24 C23 123.3(5) . . ?
C25 C24 H24 118.3 . . ?
C23 C24 H24 118.3 . . ?
C24 C25 C26 117.7(4) . . ?
C24 C25 C30 120.1(5) . . ?
C26 C25 C30 122.2(5) . . ?
C27 C26 C25 121.7(5) . . ?
C27 C26 H26 119.1 . . ?
C25 C26 H26 119.1 . . ?
C26 C27 C22 119.6(5) . . ?
C26 C27 C29 120.0(5) . . ?
C22 C27 C29 120.4(4) . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C25 113.8(4) . . ?
C31 C30 H30A 108.8 . . ?
C25 C30 H30A 108.8 . . ?
C31 C30 H30B 108.8 . . ?
C25 C30 H30B 108.8 . . ?
H30A C30 H30B 107.7 . . ?
C30 C31 C32 113.6(3) . . ?
C30 C31 H31A 108.8 . . ?
C32 C31 H31A 108.8 . . ?
C30 C31 H31B 108.8 . . ?
C32 C31 H31B 108.8 . . ?
H31A C31 H31B 107.7 . . ?
C33 C32 C37 117.9(4) . . ?
C33 C32 C31 122.5(5) . . ?
C37 C32 C31 119.5(5) . . ?
C34 C33 C32 122.1(5) . . ?
C34 C33 H33 119.0 . . ?
C32 C33 H33 119.0 . . ?
C33 C34 C35 120.0(5) . . ?
C33 C34 C38 120.0(5) . . ?
C35 C34 C38 120.0(4) . . ?
N5 C35 C34 114.7(4) . . ?
N5 C35 C36 126.2(5) . . ?
C34 C35 C36 119.1(4) . . ?
C37 C36 C35 118.0(5) . . ?
C37 C36 C39 116.9(5) . . ?
C35 C36 C39 125.0(4) . . ?
C32 C37 C36 122.8(5) . . ?
C32 C37 H37 118.6 . . ?
C36 C37 H37 118.6 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N6 C40 N7 120.7(4) . . ?
N6 C40 N8 133.2(4) . . ?
N7 C40 N8 106.1(3) . . ?
C42 C41 N8 108.9(4) . . ?
C42 C41 H41 125.6 . . ?
N8 C41 H41 125.6 . . ?
C41 C42 N7 107.2(4) . . ?
C41 C42 H42 126.4 . . ?
N7 C42 H42 126.4 . . ?
C48 C43 C44 121.8(5) . . ?
C48 C43 N7 120.0(4) . . ?
C44 C43 N7 118.2(5) . . ?
C45 C44 C43 117.4(5) . . ?
C45 C44 C49 121.3(4) . . ?
C43 C44 C49 121.3(4) . . ?
C44 C45 C46 122.4(4) . . ?
C44 C45 H45 118.8 . . ?
C46 C45 H45 118.8 . . ?
C45 C46 C47 118.0(5) . . ?
C45 C46 C50 121.7(5) . . ?
C47 C46 C50 120.3(6) . . ?
C48 C47 C46 121.7(6) . . ?
C48 C47 H47 119.1 . . ?
C46 C47 H47 119.1 . . ?
C47 C48 C43 118.7(4) . . ?
C47 C48 C51 122.3(5) . . ?
C43 C48 C51 118.9(5) . . ?
C44 C49 H49A 109.5 . . ?
C44 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C44 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C46 C50 H50A 109.5 . . ?
C46 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C46 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 C57 122.4(5) . . ?
C53 C52 N8 118.5(4) . . ?
C57 C52 N8 119.1(5) . . ?
C52 C53 C54 117.9(4) . . ?
C52 C53 C58 121.0(5) . . ?
C54 C53 C58 121.1(5) . . ?
C55 C54 C53 122.0(6) . . ?
C55 C54 H54 119.0 . . ?
C53 C54 H54 119.0 . . ?
C54 C55 C56 118.2(6) . . ?
C54 C55 C59 121.2(6) . . ?
C56 C55 C59 120.6(5) . . ?
C57 C56 C55 122.2(5) . . ?
C57 C56 H56 118.9 . . ?
C55 C56 H56 118.9 . . ?
C56 C57 C52 117.4(5) . . ?
C56 C57 C60 121.3(4) . . ?
C52 C57 C60 121.3(5) . . ?
C53 C58 H58A 109.5 . . ?
C53 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C53 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C55 C59 H59A 109.5 . . ?
C55 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C55 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C61 N9 C62 109.8(4) . . ?
C61 N9 C64 122.2(3) . . ?
C62 N9 C64 127.9(3) . . ?
C61 N10 C63 108.3(4) . . ?
C61 N10 C73 126.8(3) . . ?
C63 N10 C73 123.7(3) . . ?
C61 N11 N12 112.0(4) . . ?
N11 N12 C82 114.9(4) . . ?
N14 N13 C95 113.9(4) . . ?
C100 N14 N13 112.7(4) . . ?
C100 N15 C101 108.7(5) . . ?
C100 N15 C103 128.1(4) . . ?
C101 N15 C103 122.9(4) . . ?
C100 N16 C102 110.4(5) . . ?
C100 N16 C112 122.3(3) . . ?
C102 N16 C112 127.4(4) . . ?
N11 C61 N9 121.8(4) . . ?
N11 C61 N10 132.5(4) . . ?
N9 C61 N10 105.8(3) . . ?
C63 C62 N9 107.5(3) . . ?
C63 C62 H62 126.3 . . ?
N9 C62 H62 126.3 . . ?
C62 C63 N10 108.6(4) . . ?
C62 C63 H63 125.7 . . ?
N10 C63 H63 125.7 . . ?
C69 C64 C65 121.8(5) . . ?
C69 C64 N9 119.9(4) . . ?
C65 C64 N9 118.3(5) . . ?
C66 C65 C64 117.8(5) . . ?
C66 C65 C70 121.4(4) . . ?
C64 C65 C70 120.8(4) . . ?
C65 C66 C67 122.4(4) . . ?
C65 C66 H66 118.8 . . ?
C67 C66 H66 118.8 . . ?
C68 C67 C66 117.7(5) . . ?
C68 C67 C71 121.6(6) . . ?
C66 C67 C71 120.7(5) . . ?
C67 C68 C69 121.9(6) . . ?
C67 C68 H68 119.0 . . ?
C69 C68 H68 119.0 . . ?
C64 C69 C68 118.4(4) . . ?
C64 C69 C72 120.8(5) . . ?
C68 C69 C72 120.8(6) . . ?
C65 C70 H70A 109.5 . . ?
C65 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C65 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C67 C71 H71A 109.5 . . ?
C67 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C67 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C74 C73 C78 122.5(4) . . ?
C74 C73 N10 118.8(4) . . ?
C78 C73 N10 118.6(5) . . ?
C73 C74 C75 117.6(5) . . ?
C73 C74 C79 121.7(5) . . ?
C75 C74 C79 120.6(6) . . ?
C76 C75 C74 122.2(6) . . ?
C76 C75 H75 118.9 . . ?
C74 C75 H75 118.9 . . ?
C75 C76 C77 117.9(4) . . ?
C75 C76 C80 121.4(6) . . ?
C77 C76 C80 120.8(5) . . ?
C76 C77 C78 122.0(5) . . ?
C76 C77 H77 119.0 . . ?
C78 C77 H77 119.0 . . ?
C73 C78 C77 117.7(5) . . ?
C73 C78 C81 121.9(4) . . ?
C77 C78 C81 120.3(4) . . ?
C74 C79 H79A 109.5 . . ?
C74 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C74 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C76 C80 H80A 109.5 . . ?
C76 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C76 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C78 C81 H81A 109.5 . . ?
C78 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C78 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
N12 C82 C83 113.7(4) . . ?
N12 C82 C87 127.2(4) . . ?
C83 C82 C87 119.1(3) . . ?
C84 C83 C82 120.2(5) . . ?
C84 C83 C88 120.2(4) . . ?
C82 C83 C88 119.6(3) . . ?
C83 C84 C85 120.8(5) . . ?
C83 C84 H84 119.6 . . ?
C85 C84 H84 119.6 . . ?
C86 C85 C84 118.3(4) . . ?
C86 C85 C90 121.1(5) . . ?
C84 C85 C90 120.4(4) . . ?
C85 C86 C87 123.2(5) . . ?
C85 C86 H86 118.4 . . ?
C87 C86 H86 118.4 . . ?
C86 C87 C82 118.0(5) . . ?
C86 C87 C89 118.1(5) . . ?
C82 C87 C89 123.8(3) . . ?
C83 C88 H88A 109.5 . . ?
C83 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C83 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C87 C89 H89A 109.5 . . ?
C87 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C87 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C91 C90 C85 111.8(3) . . ?
C91 C90 H90A 109.3 . . ?
C85 C90 H90A 109.3 . . ?
C91 C90 H90B 109.3 . . ?
C85 C90 H90B 109.3 . . ?
H90A C90 H90B 107.9 . . ?
C92 C91 C90 112.0(3) . . ?
C92 C91 H91A 109.2 . . ?
C90 C91 H91A 109.2 . . ?
C92 C91 H91B 109.2 . . ?
C90 C91 H91B 109.2 . . ?
H91A C91 H91B 107.9 . . ?
C93 C92 C97 117.6(4) . . ?
C93 C92 C91 120.5(5) . . ?
C97 C92 C91 121.8(5) . . ?
C92 C93 C94 121.5(5) . . ?
C92 C93 H93 119.2 . . ?
C94 C93 H93 119.2 . . ?
C93 C94 C95 119.4(5) . . ?
C93 C94 C98 119.8(5) . . ?
C95 C94 C98 120.8(4) . . ?
N13 C95 C96 127.4(5) . . ?
N13 C95 C94 112.6(5) . . ?
C96 C95 C94 120.0(4) . . ?
C97 C96 C95 118.1(5) . . ?
C97 C96 C99 116.9(5) . . ?
C95 C96 C99 124.8(4) . . ?
C96 C97 C92 123.1(5) . . ?
C96 C97 H97 118.5 . . ?
C92 C97 H97 118.5 . . ?
C94 C98 H98A 109.5 . . ?
C94 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C94 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C96 C99 H99A 109.5 . . ?
C96 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
C96 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
N14 C100 N16 122.0(5) . . ?
N14 C100 N15 132.3(5) . . ?
N16 C100 N15 105.6(3) . . ?
C102 C101 N15 108.3(4) . . ?
C102 C101 H101 125.9 . . ?
N15 C101 H101 125.9 . . ?
C101 C102 N16 107.1(4) . . ?
C101 C102 H102 126.5 . . ?
N16 C102 H102 126.5 . . ?
C108 C103 N15 119.3(6) . . ?
C108 C103 C104 122.6(7) . . ?
N15 C103 C104 118.1(7) . . ?
C105 C104 C103 115.4(8) . . ?
C105 C104 C109 124.4(7) . . ?
C103 C104 C109 120.0(6) . . ?
C104 C105 C106 123.9(8) . . ?
C104 C105 H105 118.0 . . ?
C106 C105 H105 118.0 . . ?
C105 C106 C107 119.1(7) . . ?
C105 C106 C110 121.5(9) . . ?
C107 C106 C110 119.3(9) . . ?
C108 C107 C106 118.9(9) . . ?
C108 C107 H107 120.5 . . ?
C106 C107 H107 120.5 . . ?
C103 C108 C107 120.0(8) . . ?
C103 C108 C111 119.8(7) . . ?
C107 C108 C111 120.1(9) . . ?
C104 C109 H10D 109.5 . . ?
C104 C109 H10E 109.5 . . ?
H10D C109 H10E 109.5 . . ?
C104 C109 H10F 109.5 . . ?
H10D C109 H10F 109.5 . . ?
H10E C109 H10F 109.5 . . ?
C106 C110 H11D 109.5 . . ?
C106 C110 H11E 109.5 . . ?
H11D C110 H11E 109.5 . . ?
C106 C110 H11F 109.5 . . ?
H11D C110 H11F 109.5 . . ?
H11E C110 H11F 109.5 . . ?
C108 C111 H11G 109.5 . . ?
C108 C111 H11H 109.5 . . ?
H11G C111 H11H 109.5 . . ?
C108 C111 H11I 109.5 . . ?
H11G C111 H11I 109.5 . . ?
H11H C111 H11I 109.5 . . ?
C113 C112 C117 122.4(6) . . ?
C113 C112 N16 120.2(5) . . ?
C117 C112 N16 117.2(6) . . ?
C114 C113 C112 117.9(5) . . ?
C114 C113 C118 122.4(7) . . ?
C112 C113 C118 119.7(6) . . ?
C113 C114 C115 122.1(7) . . ?
C113 C114 H114 119.0 . . ?
C115 C114 H114 119.0 . . ?
C116 C115 C114 118.4(6) . . ?
C116 C115 C119 120.7(6) . . ?
C114 C115 C119 120.9(7) . . ?
C115 C116 C117 122.6(5) . . ?
C115 C116 H116 118.7 . . ?
C117 C116 H116 118.7 . . ?
C116 C117 C112 116.6(6) . . ?
C116 C117 C120 122.4(5) . . ?
C112 C117 C120 121.0(6) . . ?
C113 C118 H11J 109.5 . . ?
C113 C118 H11K 109.5 . . ?
H11J C118 H11K 109.5 . . ?
C113 C118 H11L 109.5 . . ?
H11J C118 H11L 109.5 . . ?
H11K C118 H11L 109.5 . . ?
C115 C119 H11M 109.5 . . ?
C115 C119 H11N 109.5 . . ?
H11M C119 H11N 109.5 . . ?
C115 C119 H11O 109.5 . . ?
H11M C119 H11O 109.5 . . ?
H11N C119 H11O 109.5 . . ?
C117 C120 H12D 109.5 . . ?
C117 C120 H12E 109.5 . . ?
H12D C120 H12E 109.5 . . ?
C117 C120 H12F 109.5 . . ?
H12D C120 H12F 109.5 . . ?
H12E C120 H12F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C124 O1 C121 C122 11.9(12) . . . . ?
O1 C121 C122 C123 -3.2(14) . . . . ?
C121 C122 C123 C124 -6.3(13) . . . . ?
C121 O1 C124 C123 -15.5(11) . . . . ?
C122 C123 C124 O1 13.5(12) . . . . ?
C128 O2 C125 C126 14.3(8) . . . . ?
O2 C125 C126 C127 -0.7(8) . . . . ?
C125 C126 C127 C128 -13.0(9) . . . . ?
C125 O2 C128 C127 -23.2(9) . . . . ?
C126 C127 C128 O2 22.8(10) . . . . ?
C1 N3 N4 C22 -176.1(4) . . . . ?
C35 N5 N6 C40 -175.0(3) . . . . ?
N4 N3 C1 N1 6.3(8) . . . . ?
N4 N3 C1 N2 -174.4(4) . . . . ?
C2 N1 C1 N3 179.6(5) . . . . ?
C13 N1 C1 N3 -0.6(9) . . . . ?
C2 N1 C1 N2 0.2(6) . . . . ?
C13 N1 C1 N2 -180.0(5) . . . . ?
C3 N2 C1 N3 179.1(5) . . . . ?
C4 N2 C1 N3 7.7(8) . . . . ?
C3 N2 C1 N1 -1.4(6) . . . . ?
C4 N2 C1 N1 -172.8(5) . . . . ?
C1 N1 C2 C3 1.1(7) . . . . ?
C13 N1 C2 C3 -178.7(5) . . . . ?
N1 C2 C3 N2 -2.0(7) . . . . ?
C1 N2 C3 C2 2.2(7) . . . . ?
C4 N2 C3 C2 173.2(5) . . . . ?
C1 N2 C4 C9 85.0(6) . . . . ?
C3 N2 C4 C9 -84.8(7) . . . . ?
C1 N2 C4 C5 -95.2(6) . . . . ?
C3 N2 C4 C5 95.0(6) . . . . ?
C9 C4 C5 C6 0.6(7) . . . . ?
N2 C4 C5 C6 -179.1(4) . . . . ?
C9 C4 C5 C10 -179.0(5) . . . . ?
N2 C4 C5 C10 1.3(7) . . . . ?
C4 C5 C6 C7 0.5(7) . . . . ?
C10 C5 C6 C7 -180.0(5) . . . . ?
C5 C6 C7 C8 -1.5(7) . . . . ?
C5 C6 C7 C11 177.1(4) . . . . ?
C6 C7 C8 C9 1.4(7) . . . . ?
C11 C7 C8 C9 -177.2(4) . . . . ?
C5 C4 C9 C8 -0.7(6) . . . . ?
N2 C4 C9 C8 179.0(4) . . . . ?
C5 C4 C9 C12 177.7(4) . . . . ?
N2 C4 C9 C12 -2.6(6) . . . . ?
C7 C8 C9 C4 -0.3(6) . . . . ?
C7 C8 C9 C12 -178.7(4) . . . . ?
C1 N1 C13 C18 -108.8(5) . . . . ?
C2 N1 C13 C18 71.0(6) . . . . ?
C1 N1 C13 C14 75.2(6) . . . . ?
C2 N1 C13 C14 -105.0(5) . . . . ?
C18 C13 C14 C15 0.5(6) . . . . ?
N1 C13 C14 C15 176.4(3) . . . . ?
C18 C13 C14 C19 179.9(4) . . . . ?
N1 C13 C14 C19 -4.2(5) . . . . ?
C13 C14 C15 C16 -2.4(6) . . . . ?
C19 C14 C15 C16 178.2(4) . . . . ?
C14 C15 C16 C17 2.5(7) . . . . ?
C14 C15 C16 C20 -176.9(5) . . . . ?
C15 C16 C17 C18 -0.7(7) . . . . ?
C20 C16 C17 C18 178.7(5) . . . . ?
C14 C13 C18 C17 1.3(6) . . . . ?
N1 C13 C18 C17 -174.7(3) . . . . ?
C14 C13 C18 C21 -178.3(4) . . . . ?
N1 C13 C18 C21 5.8(6) . . . . ?
C16 C17 C18 C13 -1.2(7) . . . . ?
C16 C17 C18 C21 178.4(4) . . . . ?
N3 N4 C22 C27 -166.0(4) . . . . ?
N3 N4 C22 C23 16.7(6) . . . . ?
N4 C22 C23 C24 -177.8(4) . . . . ?
C27 C22 C23 C24 5.0(5) . . . . ?
N4 C22 C23 C28 5.5(6) . . . . ?
C27 C22 C23 C28 -171.7(4) . . . . ?
C22 C23 C24 C25 -1.4(6) . . . . ?
C28 C23 C24 C25 175.6(4) . . . . ?
C23 C24 C25 C26 -2.6(7) . . . . ?
C23 C24 C25 C30 -179.0(4) . . . . ?
C24 C25 C26 C27 3.0(6) . . . . ?
C30 C25 C26 C27 179.4(4) . . . . ?
C25 C26 C27 C22 0.6(6) . . . . ?
C25 C26 C27 C29 -178.5(4) . . . . ?
N4 C22 C27 C26 177.8(4) . . . . ?
C23 C22 C27 C26 -4.6(6) . . . . ?
N4 C22 C27 C29 -3.1(6) . . . . ?
C23 C22 C27 C29 174.4(4) . . . . ?
C24 C25 C30 C31 103.4(6) . . . . ?
C26 C25 C30 C31 -72.9(7) . . . . ?
C25 C30 C31 C32 -170.9(6) . . . . ?
C30 C31 C32 C33 -74.3(7) . . . . ?
C30 C31 C32 C37 101.0(6) . . . . ?
C37 C32 C33 C34 3.8(6) . . . . ?
C31 C32 C33 C34 179.2(4) . . . . ?
C32 C33 C34 C35 -0.1(6) . . . . ?
C32 C33 C34 C38 -179.6(4) . . . . ?
N6 N5 C35 C34 -164.7(3) . . . . ?
N6 N5 C35 C36 16.0(5) . . . . ?
C33 C34 C35 N5 177.0(4) . . . . ?
C38 C34 C35 N5 -3.4(5) . . . . ?
C33 C34 C35 C36 -3.6(6) . . . . ?
C38 C34 C35 C36 176.0(4) . . . . ?
N5 C35 C36 C37 -177.3(3) . . . . ?
C34 C35 C36 C37 3.5(5) . . . . ?
N5 C35 C36 C39 6.9(6) . . . . ?
C34 C35 C36 C39 -172.4(4) . . . . ?
C33 C32 C37 C36 -3.9(6) . . . . ?
C31 C32 C37 C36 -179.4(4) . . . . ?
C35 C36 C37 C32 0.3(6) . . . . ?
C39 C36 C37 C32 176.5(4) . . . . ?
N5 N6 C40 N7 -172.3(4) . . . . ?
N5 N6 C40 N8 7.0(7) . . . . ?
C42 N7 C40 N6 179.7(4) . . . . ?
C43 N7 C40 N6 3.0(7) . . . . ?
C42 N7 C40 N8 0.2(5) . . . . ?
C43 N7 C40 N8 -176.4(4) . . . . ?
C41 N8 C40 N6 179.9(5) . . . . ?
C52 N8 C40 N6 1.2(8) . . . . ?
C41 N8 C40 N7 -0.8(5) . . . . ?
C52 N8 C40 N7 -179.4(4) . . . . ?
C40 N8 C41 C42 1.1(6) . . . . ?
C52 N8 C41 C42 179.8(4) . . . . ?
N8 C41 C42 N7 -1.0(6) . . . . ?
C40 N7 C42 C41 0.5(6) . . . . ?
C43 N7 C42 C41 176.9(4) . . . . ?
C40 N7 C43 C48 -97.2(5) . . . . ?
C42 N7 C43 C48 86.8(6) . . . . ?
C40 N7 C43 C44 82.4(5) . . . . ?
C42 N7 C43 C44 -93.6(6) . . . . ?
C48 C43 C44 C45 -0.3(6) . . . . ?
N7 C43 C44 C45 -179.9(4) . . . . ?
C48 C43 C44 C49 -179.5(4) . . . . ?
N7 C43 C44 C49 0.9(6) . . . . ?
C43 C44 C45 C46 -0.1(7) . . . . ?
C49 C44 C45 C46 179.2(4) . . . . ?
C44 C45 C46 C47 1.0(7) . . . . ?
C44 C45 C46 C50 -178.9(5) . . . . ?
C45 C46 C47 C48 -1.6(7) . . . . ?
C50 C46 C47 C48 178.2(5) . . . . ?
C46 C47 C48 C43 1.3(7) . . . . ?
C46 C47 C48 C51 178.2(4) . . . . ?
C44 C43 C48 C47 -0.3(7) . . . . ?
N7 C43 C48 C47 179.3(4) . . . . ?
C44 C43 C48 C51 -177.3(4) . . . . ?
N7 C43 C48 C51 2.2(6) . . . . ?
C40 N8 C52 C53 -109.9(5) . . . . ?
C41 N8 C52 C53 71.6(5) . . . . ?
C40 N8 C52 C57 73.6(5) . . . . ?
C41 N8 C52 C57 -104.8(5) . . . . ?
C57 C52 C53 C54 0.8(6) . . . . ?
N8 C52 C53 C54 -175.5(3) . . . . ?
C57 C52 C53 C58 -177.2(4) . . . . ?
N8 C52 C53 C58 6.5(6) . . . . ?
C52 C53 C54 C55 -0.8(6) . . . . ?
C58 C53 C54 C55 177.2(4) . . . . ?
C53 C54 C55 C56 0.0(7) . . . . ?
C53 C54 C55 C59 178.8(4) . . . . ?
C54 C55 C56 C57 0.9(7) . . . . ?
C59 C55 C56 C57 -177.9(4) . . . . ?
C55 C56 C57 C52 -0.9(6) . . . . ?
C55 C56 C57 C60 179.2(4) . . . . ?
C53 C52 C57 C56 0.0(6) . . . . ?
N8 C52 C57 C56 176.3(3) . . . . ?
C53 C52 C57 C60 179.9(4) . . . . ?
N8 C52 C57 C60 -3.8(5) . . . . ?
C61 N11 N12 C82 -172.6(4) . . . . ?
C95 N13 N14 C100 -172.8(4) . . . . ?
N12 N11 C61 N9 -169.9(4) . . . . ?
N12 N11 C61 N10 11.7(7) . . . . ?
C62 N9 C61 N11 -178.0(4) . . . . ?
C64 N9 C61 N11 1.0(7) . . . . ?
C62 N9 C61 N10 0.8(5) . . . . ?
C64 N9 C61 N10 179.8(4) . . . . ?
C63 N10 C61 N11 177.8(5) . . . . ?
C73 N10 C61 N11 10.2(8) . . . . ?
C63 N10 C61 N9 -0.8(5) . . . . ?
C73 N10 C61 N9 -168.5(4) . . . . ?
C61 N9 C62 C63 -0.5(6) . . . . ?
C64 N9 C62 C63 -179.4(5) . . . . ?
N9 C62 C63 N10 0.0(6) . . . . ?
C61 N10 C63 C62 0.5(6) . . . . ?
C73 N10 C63 C62 168.6(5) . . . . ?
C61 N9 C64 C69 -96.2(5) . . . . ?
C62 N9 C64 C69 82.5(6) . . . . ?
C61 N9 C64 C65 81.9(5) . . . . ?
C62 N9 C64 C65 -99.3(5) . . . . ?
C69 C64 C65 C66 0.9(6) . . . . ?
N9 C64 C65 C66 -177.2(3) . . . . ?
C69 C64 C65 C70 -179.6(4) . . . . ?
N9 C64 C65 C70 2.3(5) . . . . ?
C64 C65 C66 C67 0.0(6) . . . . ?
C70 C65 C66 C67 -179.5(4) . . . . ?
C65 C66 C67 C68 -0.7(7) . . . . ?
C65 C66 C67 C71 179.3(4) . . . . ?
C66 C67 C68 C69 0.5(7) . . . . ?
C71 C67 C68 C69 -179.5(5) . . . . ?
C65 C64 C69 C68 -1.1(6) . . . . ?
N9 C64 C69 C68 177.0(4) . . . . ?
C65 C64 C69 C72 -178.8(4) . . . . ?
N9 C64 C69 C72 -0.7(6) . . . . ?
C67 C68 C69 C64 0.4(7) . . . . ?
C67 C68 C69 C72 178.1(5) . . . . ?
C61 N10 C73 C74 -115.4(5) . . . . ?
C63 N10 C73 C74 78.8(6) . . . . ?
C61 N10 C73 C78 67.4(5) . . . . ?
C63 N10 C73 C78 -98.5(5) . . . . ?
C78 C73 C74 C75 1.1(6) . . . . ?
N10 C73 C74 C75 -176.0(3) . . . . ?
C78 C73 C74 C79 -176.2(4) . . . . ?
N10 C73 C74 C79 6.6(6) . . . . ?
C73 C74 C75 C76 0.4(6) . . . . ?
C79 C74 C75 C76 177.7(4) . . . . ?
C74 C75 C76 C77 -1.6(6) . . . . ?
C74 C75 C76 C80 178.0(4) . . . . ?
C75 C76 C77 C78 1.5(6) . . . . ?
C80 C76 C77 C78 -178.1(4) . . . . ?
C74 C73 C78 C77 -1.2(6) . . . . ?
N10 C73 C78 C77 175.9(3) . . . . ?
C74 C73 C78 C81 175.2(4) . . . . ?
N10 C73 C78 C81 -7.7(5) . . . . ?
C76 C77 C78 C73 -0.1(6) . . . . ?
C76 C77 C78 C81 -176.6(4) . . . . ?
N11 N12 C82 C83 -162.4(3) . . . . ?
N11 N12 C82 C87 18.1(6) . . . . ?
N12 C82 C83 C84 174.7(3) . . . . ?
C87 C82 C83 C84 -5.8(6) . . . . ?
N12 C82 C83 C88 -4.3(5) . . . . ?
C87 C82 C83 C88 175.3(4) . . . . ?
C82 C83 C84 C85 1.3(6) . . . . ?
C88 C83 C84 C85 -179.8(4) . . . . ?
C83 C84 C85 C86 3.0(6) . . . . ?
C83 C84 C85 C90 179.4(4) . . . . ?
C84 C85 C86 C87 -2.9(6) . . . . ?
C90 C85 C86 C87 -179.3(4) . . . . ?
C85 C86 C87 C82 -1.6(6) . . . . ?
C85 C86 C87 C89 175.2(4) . . . . ?
N12 C82 C87 C86 -174.6(4) . . . . ?
C83 C82 C87 C86 5.9(5) . . . . ?
N12 C82 C87 C89 8.8(6) . . . . ?
C83 C82 C87 C89 -170.7(4) . . . . ?
C86 C85 C90 C91 101.2(5) . . . . ?
C84 C85 C90 C91 -75.1(6) . . . . ?
C85 C90 C91 C92 174.8(5) . . . . ?
C90 C91 C92 C93 -70.5(6) . . . . ?
C90 C91 C92 C97 106.0(5) . . . . ?
C97 C92 C93 C94 3.0(6) . . . . ?
C91 C92 C93 C94 179.7(4) . . . . ?
C92 C93 C94 C95 1.2(6) . . . . ?
C92 C93 C94 C98 179.7(4) . . . . ?
N14 N13 C95 C96 19.1(6) . . . . ?
N14 N13 C95 C94 -162.7(4) . . . . ?
C93 C94 C95 N13 176.1(4) . . . . ?
C98 C94 C95 N13 -2.4(6) . . . . ?
C93 C94 C95 C96 -5.6(6) . . . . ?
C98 C94 C95 C96 175.9(4) . . . . ?
N13 C95 C96 C97 -176.5(4) . . . . ?
C94 C95 C96 C97 5.5(6) . . . . ?
N13 C95 C96 C99 8.3(7) . . . . ?
C94 C95 C96 C99 -169.8(4) . . . . ?
C95 C96 C97 C92 -1.1(6) . . . . ?
C99 C96 C97 C92 174.5(4) . . . . ?
C93 C92 C97 C96 -3.1(6) . . . . ?
C91 C92 C97 C96 -179.7(4) . . . . ?
N13 N14 C100 N16 -170.4(5) . . . . ?
N13 N14 C100 N15 11.8(8) . . . . ?
C102 N16 C100 N14 -177.5(5) . . . . ?
C112 N16 C100 N14 2.9(8) . . . . ?
C102 N16 C100 N15 0.9(6) . . . . ?
C112 N16 C100 N15 -178.7(5) . . . . ?
C101 N15 C100 N14 177.5(6) . . . . ?
C103 N15 C100 N14 3.4(10) . . . . ?
C101 N15 C100 N16 -0.6(6) . . . . ?
C103 N15 C100 N16 -174.7(6) . . . . ?
C100 N15 C101 C102 0.1(7) . . . . ?
C103 N15 C101 C102 174.6(6) . . . . ?
N15 C101 C102 N16 0.4(7) . . . . ?
C100 N16 C102 C101 -0.8(7) . . . . ?
C112 N16 C102 C101 178.7(6) . . . . ?
C100 N15 C103 C108 -109.9(7) . . . . ?
C101 N15 C103 C108 76.7(7) . . . . ?
C100 N15 C103 C104 73.0(7) . . . . ?
C101 N15 C103 C104 -100.4(6) . . . . ?
C108 C103 C104 C105 -1.7(7) . . . . ?
N15 C103 C104 C105 175.2(4) . . . . ?
C108 C103 C104 C109 174.8(5) . . . . ?
N15 C103 C104 C109 -8.2(7) . . . . ?
C103 C104 C105 C106 1.3(8) . . . . ?
C109 C104 C105 C106 -175.1(6) . . . . ?
C104 C105 C106 C107 -0.8(10) . . . . ?
C104 C105 C106 C110 -178.1(6) . . . . ?
C105 C106 C107 C108 0.5(10) . . . . ?
C110 C106 C107 C108 178.0(6) . . . . ?
N15 C103 C108 C107 -175.3(5) . . . . ?
C104 C103 C108 C107 1.6(9) . . . . ?
N15 C103 C108 C111 8.1(8) . . . . ?
C104 C103 C108 C111 -174.9(5) . . . . ?
C106 C107 C108 C103 -1.0(10) . . . . ?
C106 C107 C108 C111 175.6(6) . . . . ?
C100 N16 C112 C113 -91.3(6) . . . . ?
C102 N16 C112 C113 89.2(7) . . . . ?
C100 N16 C112 C117 84.5(6) . . . . ?
C102 N16 C112 C117 -95.0(6) . . . . ?
C117 C112 C113 C114 0.5(8) . . . . ?
N16 C112 C113 C114 176.1(4) . . . . ?
C117 C112 C113 C118 -177.5(5) . . . . ?
N16 C112 C113 C118 -1.8(7) . . . . ?
C112 C113 C114 C115 0.7(9) . . . . ?
C118 C113 C114 C115 178.6(5) . . . . ?
C113 C114 C115 C116 -0.5(9) . . . . ?
C113 C114 C115 C119 -179.9(6) . . . . ?
C114 C115 C116 C117 -0.9(9) . . . . ?
C119 C115 C116 C117 178.5(6) . . . . ?
C115 C116 C117 C112 2.0(8) . . . . ?
C115 C116 C117 C120 -177.7(5) . . . . ?
C113 C112 C117 C116 -1.8(7) . . . . ?
N16 C112 C117 C116 -177.6(4) . . . . ?
C113 C112 C117 C120 177.9(5) . . . . ?
N16 C112 C117 C120 2.1(6) . . . . ?

_refine_diff_density_max         0.377
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.038



