# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_z
_database_code_depnum_ccdc_archive 'CCDC 1866292'
loop_
_audit_author_name
_audit_author_address
'Stanislav Bezzubov'
;Kurnakov Institute of General and Inorganic Chemistry of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2018-09-06 deposited with the CCDC.	2019-08-13 downloaded from the CCDC.
;
_audit_creation_date             2018-09-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C46 H40 O8'
_chemical_formula_sum            'C46 H40 O8'
_chemical_formula_weight         720.78
_chemical_melting_point          408-410
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.1647(9)
_cell_length_b                   17.2468(15)
_cell_length_c                   20.8692(18)
_cell_angle_alpha                90
_cell_angle_beta                 101.136(2)
_cell_angle_gamma                90
_cell_volume                     3589.7(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6068
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.20
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.965
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6664
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0531 before and 0.0431 after correction. The Ratio of minimum to maximum transmission is 0.8932. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            26578
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         1.989
_diffrn_ambient_temperature      150.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6355
_reflns_number_total             8662
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.60A (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT v7.60A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.245
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     495
_refine_ls_number_reflns         8662
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0432
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0354P)²+1.1699P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.1004
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C12(H12A,H12B), C18(H18A,H18B), C24(H24A,H24B), C29(H29A,H29B),
 C31(H31A,H31B), C38(H38A,H38B), C40(H40A,H40B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C14(H14), C15(H15),
 C16(H16), C20(H20), C21(H21), C22(H22), C33(H33), C34(H34), C35(H35), C36(H36),
  C37(H37), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.30566(13) -0.02823(8) 0.26627(7) 0.0238(3) Uani 1 1 d . . . . .
C2 C 0.29587(14) -0.07093(8) 0.32188(8) 0.0285(3) Uani 1 1 d . . . . .
H2 H 0.2493 -0.1190 0.3174 0.034 Uiso 1 1 calc R . . . .
C3 C 0.35284(16) -0.04437(9) 0.38344(8) 0.0328(4) Uani 1 1 d . . . . .
H3 H 0.3409 -0.0724 0.4211 0.039 Uiso 1 1 calc R . . . .
C4 C 0.42741(15) 0.02325(9) 0.39010(8) 0.0305(3) Uani 1 1 d . . . . .
H4 H 0.4681 0.0404 0.4326 0.037 Uiso 1 1 calc R . . . .
C5 C 0.44423(14) 0.06689(8) 0.33584(7) 0.0242(3) Uani 1 1 d . . . . .
C6 C 0.54304(14) 0.13437(8) 0.34596(7) 0.0266(3) Uani 1 1 d . . . . .
H6A H 0.5368 0.1630 0.3044 0.032 Uiso 1 1 calc R . . . .
H6B H 0.5187 0.1705 0.3787 0.032 Uiso 1 1 calc R . . . .
C7 C 0.68623(14) 0.10665(8) 0.36908(7) 0.0253(3) Uani 1 1 d . . . . .
C8 C 0.74927(16) 0.11035(8) 0.43423(7) 0.0318(3) Uani 1 1 d . . . . .
H8 H 0.7026 0.1316 0.4654 0.038 Uiso 1 1 calc R . . . .
C9 C 0.87940(17) 0.08349(9) 0.45458(8) 0.0344(4) Uani 1 1 d . . . . .
H9 H 0.9220 0.0870 0.4992 0.041 Uiso 1 1 calc R . . . .
C10 C 0.94614(16) 0.05173(8) 0.40928(8) 0.0320(4) Uani 1 1 d . . . . .
H10 H 1.0347 0.0327 0.4234 0.038 Uiso 1 1 calc R . . . .
C11 C 0.88726(14) 0.04670(8) 0.34324(7) 0.0270(3) Uani 1 1 d . . . . .
C12 C 0.96245(14) 0.01093(9) 0.29466(8) 0.0316(3) Uani 1 1 d . . . . .
H12A H 1.0586 0.0069 0.3150 0.038 Uiso 1 1 calc R . . . .
H12B H 0.9547 0.0455 0.2562 0.038 Uiso 1 1 calc R . . . .
C13 C 0.91016(14) -0.06900(9) 0.27209(7) 0.0274(3) Uani 1 1 d . . . . .
C14 C 0.94173(14) -0.13360(9) 0.31245(8) 0.0310(3) Uani 1 1 d . . . . .
H14 H 1.0013 -0.1280 0.3533 0.037 Uiso 1 1 calc R . . . .
C15 C 0.88756(15) -0.20567(9) 0.29383(8) 0.0322(3) Uani 1 1 d . . . . .
H15 H 0.9117 -0.2494 0.3213 0.039 Uiso 1 1 calc R . . . .
C16 C 0.79812(15) -0.21403(9) 0.23517(8) 0.0300(3) Uani 1 1 d . . . . .
H16 H 0.7593 -0.2634 0.2235 0.036 Uiso 1 1 calc R . . . .
C17 C 0.76374(14) -0.15142(8) 0.19280(7) 0.0271(3) Uani 1 1 d . . . . .
C18 C 0.66121(15) -0.16197(9) 0.13026(7) 0.0295(3) Uani 1 1 d . . . . .
H18A H 0.6882 -0.2064 0.1057 0.035 Uiso 1 1 calc R . . . .
H18B H 0.6605 -0.1150 0.1029 0.035 Uiso 1 1 calc R . . . .
C19 C 0.52081(15) -0.17617(8) 0.14235(7) 0.0261(3) Uani 1 1 d . . . . .
C20 C 0.46164(16) -0.24893(9) 0.13454(7) 0.0326(4) Uani 1 1 d . . . . .
H20 H 0.5094 -0.2911 0.1207 0.039 Uiso 1 1 calc R . . . .
C21 C 0.33368(17) -0.26097(9) 0.14659(8) 0.0352(4) Uani 1 1 d . . . . .
H21 H 0.2943 -0.3111 0.1413 0.042 Uiso 1 1 calc R . . . .
C22 C 0.26390(15) -0.19937(9) 0.16642(8) 0.0315(3) Uani 1 1 d . . . . .
H22 H 0.1756 -0.2077 0.1738 0.038 Uiso 1 1 calc R . . . .
C23 C 0.31979(14) -0.12545(8) 0.17585(7) 0.0254(3) Uani 1 1 d . . . . .
C24 C 0.24276(14) -0.05896(8) 0.19914(7) 0.0274(3) Uani 1 1 d . . . . .
H24A H 0.2362 -0.0160 0.1672 0.033 Uiso 1 1 calc R . . . .
H24B H 0.1505 -0.0767 0.2001 0.033 Uiso 1 1 calc R . . . .
C25 C 0.37623(13) 0.04171(8) 0.27463(7) 0.0219(3) Uani 1 1 d . . . . .
C26 C 0.75664(14) 0.07568(8) 0.32355(7) 0.0242(3) Uani 1 1 d . . . . .
C27 C 0.82418(14) -0.08014(8) 0.21199(7) 0.0265(3) Uani 1 1 d . . . . .
C28 C 0.44871(14) -0.11483(8) 0.16289(7) 0.0234(3) Uani 1 1 d . . . . .
C29 C 0.33416(14) 0.15700(8) 0.20686(7) 0.0248(3) Uani 1 1 d . . . . .
H29A H 0.3648 0.1800 0.1688 0.030 Uiso 1 1 calc R . . . .
H29B H 0.3706 0.1891 0.2455 0.030 Uiso 1 1 calc R . . . .
C30 C 0.18314(14) 0.16052(8) 0.19497(7) 0.0233(3) Uani 1 1 d . . . . .
C31 C 0.00472(14) 0.25295(9) 0.18836(8) 0.0312(3) Uani 1 1 d . . . . .
H31A H 0.0006 0.2865 0.2264 0.037 Uiso 1 1 calc R . . . .
H31B H -0.0447 0.2045 0.1932 0.037 Uiso 1 1 calc R . . . .
C32 C -0.06010(13) 0.29348(8) 0.12696(7) 0.0241(3) Uani 1 1 d . . . . .
C33 C -0.04927(15) 0.26448(9) 0.06598(8) 0.0326(3) Uani 1 1 d . . . . .
H33 H 0.0042 0.2199 0.0631 0.039 Uiso 1 1 calc R . . . .
C34 C -0.11578(17) 0.30001(11) 0.00962(8) 0.0427(4) Uani 1 1 d . . . . .
H34 H -0.1074 0.2802 -0.0319 0.051 Uiso 1 1 calc R . . . .
C35 C -0.19456(17) 0.36447(11) 0.01381(9) 0.0451(5) Uani 1 1 d . . . . .
H35 H -0.2415 0.3885 -0.0249 0.054 Uiso 1 1 calc R . . . .
C36 C -0.20506(16) 0.39374(10) 0.07388(9) 0.0395(4) Uani 1 1 d . . . . .
H36 H -0.2590 0.4382 0.0766 0.047 Uiso 1 1 calc R . . . .
C37 C -0.13749(14) 0.35877(8) 0.13042(8) 0.0294(3) Uani 1 1 d . . . . .
H37 H -0.1443 0.3797 0.1718 0.035 Uiso 1 1 calc R . . . .
C38 C 0.87383(15) -0.00499(9) 0.12409(7) 0.0289(3) Uani 1 1 d . . . . .
H38A H 0.8726 -0.0529 0.0978 0.035 Uiso 1 1 calc R . . . .
H38B H 0.9674 0.0044 0.1467 0.035 Uiso 1 1 calc R . . . .
C39 C 0.82630(15) 0.06215(9) 0.07962(8) 0.0301(3) Uani 1 1 d . . . . .
C40 C 0.65492(17) 0.15807(11) 0.05154(9) 0.0444(4) Uani 1 1 d . . . . .
H40A H 0.6774 0.1515 0.0078 0.053 Uiso 1 1 calc R . . . .
H40B H 0.6832 0.2106 0.0677 0.053 Uiso 1 1 calc R . . . .
C41 C 0.50630(15) 0.14806(9) 0.04763(7) 0.0316(3) Uani 1 1 d . . . . .
C42 C 0.45089(17) 0.07494(10) 0.05207(8) 0.0354(4) Uani 1 1 d . . . . .
H42 H 0.5079 0.0309 0.0594 0.042 Uiso 1 1 calc R . . . .
C43 C 0.31398(17) 0.06561(10) 0.04596(8) 0.0379(4) Uani 1 1 d . . . . .
H43 H 0.2777 0.0153 0.0493 0.045 Uiso 1 1 calc R . . . .
C44 C 0.22994(17) 0.12888(11) 0.03512(8) 0.0390(4) Uani 1 1 d . . . . .
H44 H 0.1357 0.1223 0.0301 0.047 Uiso 1 1 calc R . . . .
C45 C 0.28398(17) 0.20217(10) 0.03165(8) 0.0395(4) Uani 1 1 d . . . . .
H45 H 0.2266 0.2461 0.0250 0.047 Uiso 1 1 calc R . . . .
C46 C 0.42172(17) 0.21177(10) 0.03778(8) 0.0359(4) Uani 1 1 d . . . . .
H46 H 0.4580 0.2622 0.0352 0.043 Uiso 1 1 calc R . . . .
O1 O 0.38801(9) 0.08100(5) 0.21720(5) 0.0236(2) Uani 1 1 d . . . . .
O2 O 0.69090(10) 0.07729(6) 0.26024(5) 0.0291(2) Uani 1 1 d . . . . .
O3 O 0.79074(10) -0.01538(6) 0.17151(5) 0.0281(2) Uani 1 1 d . . . . .
O4 O 0.51333(10) -0.04514(6) 0.16957(5) 0.0292(2) Uani 1 1 d . . . . .
O5 O 0.14483(10) 0.23451(6) 0.18704(5) 0.0304(2) Uani 1 1 d . . . . .
O6 O 0.10961(11) 0.10631(6) 0.19373(6) 0.0395(3) Uani 1 1 d . . . . .
O7 O 0.72323(11) 0.09947(7) 0.09630(6) 0.0421(3) Uani 1 1 d . . . . .
O8 O 0.87788(12) 0.07839(7) 0.03419(6) 0.0418(3) Uani 1 1 d . . . . .
H4A H 0.4633(18) -0.0089(11) 0.1788(9) 0.044(5) Uiso 1 1 d . . . . .
H2A H 0.732(2) 0.0532(12) 0.2346(10) 0.055(6) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.394(2) . ?
C1 C24 1.519(2) . ?
C1 C25 1.3970(19) . ?
C2 H2 0.9500 . ?
C2 C3 1.381(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.383(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.397(2) . ?
C5 C6 1.525(2) . ?
C5 C25 1.399(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.519(2) . ?
C7 C8 1.388(2) . ?
C7 C26 1.401(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.388(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.379(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.395(2) . ?
C11 C12 1.514(2) . ?
C11 C26 1.404(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.519(2) . ?
C13 C14 1.396(2) . ?
C13 C27 1.397(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.384(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.384(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.397(2) . ?
C17 C18 1.516(2) . ?
C17 C27 1.398(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.516(2) . ?
C19 C20 1.388(2) . ?
C19 C28 1.4004(19) . ?
C20 H20 0.9500 . ?
C20 C21 1.387(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.384(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.394(2) . ?
C23 C24 1.520(2) . ?
C23 C28 1.400(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 O1 1.4018(16) . ?
C26 O2 1.3609(17) . ?
C27 O3 1.4021(17) . ?
C28 O4 1.3639(16) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.5082(19) . ?
C29 O1 1.4207(16) . ?
C30 O5 1.3352(16) . ?
C30 O6 1.1940(17) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.496(2) . ?
C31 O5 1.4647(17) . ?
C32 C33 1.391(2) . ?
C32 C37 1.384(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.382(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.383(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.375(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.384(2) . ?
C37 H37 0.9500 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.504(2) . ?
C38 O3 1.4310(17) . ?
C39 O7 1.3319(18) . ?
C39 O8 1.2019(18) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.507(2) . ?
C40 O7 1.4580(19) . ?
C41 C42 1.391(2) . ?
C41 C46 1.386(2) . ?
C42 H42 0.9500 . ?
C42 C43 1.382(2) . ?
C43 H43 0.9500 . ?
C43 C44 1.377(2) . ?
C44 H44 0.9500 . ?
C44 C45 1.386(2) . ?
C45 H45 0.9500 . ?
C45 C46 1.391(2) . ?
C46 H46 0.9500 . ?
O2 H2A 0.85(2) . ?
O4 H4A 0.851(19) . ?

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
C2 C1 C24 119.90(13) . . ?
C2 C1 C25 118.01(14) . . ?
C25 C1 C24 122.08(13) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 C1 120.95(14) . . ?
C3 C2 H2 119.5 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.76(14) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 119.2 . . ?
C3 C4 C5 121.54(15) . . ?
C5 C4 H4 119.2 . . ?
C4 C5 C6 118.62(13) . . ?
C4 C5 C25 117.17(13) . . ?
C25 C5 C6 124.02(12) . . ?
C5 C6 H6A 109.3 . . ?
C5 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
C7 C6 C5 111.63(11) . . ?
C7 C6 H6A 109.3 . . ?
C7 C6 H6B 109.3 . . ?
C8 C7 C6 121.95(14) . . ?
C8 C7 C26 118.82(14) . . ?
C26 C7 C6 119.23(12) . . ?
C7 C8 H8 119.4 . . ?
C7 C8 C9 121.10(15) . . ?
C9 C8 H8 119.4 . . ?
C8 C9 H9 120.4 . . ?
C10 C9 C8 119.25(14) . . ?
C10 C9 H9 120.4 . . ?
C9 C10 H10 119.1 . . ?
C9 C10 C11 121.86(14) . . ?
C11 C10 H10 119.1 . . ?
C10 C11 C12 120.74(13) . . ?
C10 C11 C26 117.90(14) . . ?
C26 C11 C12 121.36(13) . . ?
C11 C12 H12A 109.1 . . ?
C11 C12 H12B 109.1 . . ?
C11 C12 C13 112.69(12) . . ?
H12A C12 H12B 107.8 . . ?
C13 C12 H12A 109.1 . . ?
C13 C12 H12B 109.1 . . ?
C14 C13 C12 120.75(14) . . ?
C14 C13 C27 117.59(14) . . ?
C27 C13 C12 121.60(13) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 120.96(14) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 119.97(14) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 119.3 . . ?
C15 C16 C17 121.37(14) . . ?
C17 C16 H16 119.3 . . ?
C16 C17 C18 119.92(13) . . ?
C16 C17 C27 117.14(14) . . ?
C27 C17 C18 122.91(13) . . ?
C17 C18 H18A 109.0 . . ?
C17 C18 H18B 109.0 . . ?
C17 C18 C19 112.89(12) . . ?
H18A C18 H18B 107.8 . . ?
C19 C18 H18A 109.0 . . ?
C19 C18 H18B 109.0 . . ?
C20 C19 C18 121.80(13) . . ?
C20 C19 C28 118.59(14) . . ?
C28 C19 C18 119.60(13) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 120.96(14) . . ?
C21 C20 H20 119.5 . . ?
C20 C21 H21 120.3 . . ?
C22 C21 C20 119.46(14) . . ?
C22 C21 H21 120.3 . . ?
C21 C22 H22 119.1 . . ?
C21 C22 C23 121.71(15) . . ?
C23 C22 H22 119.1 . . ?
C22 C23 C24 120.92(13) . . ?
C22 C23 C28 117.61(13) . . ?
C28 C23 C24 121.47(12) . . ?
C1 C24 C23 114.02(11) . . ?
C1 C24 H24A 108.7 . . ?
C1 C24 H24B 108.7 . . ?
C23 C24 H24A 108.7 . . ?
C23 C24 H24B 108.7 . . ?
H24A C24 H24B 107.6 . . ?
C1 C25 C5 122.23(13) . . ?
C1 C25 O1 115.92(12) . . ?
C5 C25 O1 121.46(12) . . ?
C7 C26 C11 121.03(13) . . ?
O2 C26 C7 115.55(12) . . ?
O2 C26 C11 123.41(13) . . ?
C13 C27 C17 122.85(13) . . ?
C13 C27 O3 117.93(13) . . ?
C17 C27 O3 119.08(13) . . ?
C23 C28 C19 121.66(13) . . ?
O4 C28 C19 115.26(12) . . ?
O4 C28 C23 123.07(12) . . ?
H29A C29 H29B 107.6 . . ?
C30 C29 H29A 108.7 . . ?
C30 C29 H29B 108.7 . . ?
O1 C29 H29A 108.7 . . ?
O1 C29 H29B 108.7 . . ?
O1 C29 C30 114.34(11) . . ?
O5 C30 C29 108.79(11) . . ?
O6 C30 C29 125.80(13) . . ?
O6 C30 O5 125.40(13) . . ?
H31A C31 H31B 108.1 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
O5 C31 H31A 109.5 . . ?
O5 C31 H31B 109.5 . . ?
O5 C31 C32 110.75(12) . . ?
C33 C32 C31 121.06(13) . . ?
C37 C32 C31 119.76(14) . . ?
C37 C32 C33 119.12(14) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.47(15) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 120.1 . . ?
C33 C34 C35 119.80(16) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.06(16) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 119.9 . . ?
C35 C36 C37 120.29(15) . . ?
C37 C36 H36 119.9 . . ?
C32 C37 C36 120.26(15) . . ?
C32 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
H38A C38 H38B 108.0 . . ?
C39 C38 H38A 109.4 . . ?
C39 C38 H38B 109.4 . . ?
O3 C38 H38A 109.4 . . ?
O3 C38 H38B 109.4 . . ?
O3 C38 C39 111.16(12) . . ?
O7 C39 C38 112.70(13) . . ?
O8 C39 C38 121.94(14) . . ?
O8 C39 O7 125.35(15) . . ?
H40A C40 H40B 108.5 . . ?
C41 C40 H40A 110.2 . . ?
C41 C40 H40B 110.2 . . ?
O7 C40 H40A 110.2 . . ?
O7 C40 H40B 110.2 . . ?
O7 C40 C41 107.68(13) . . ?
C42 C41 C40 120.97(14) . . ?
C46 C41 C40 120.26(15) . . ?
C46 C41 C42 118.75(15) . . ?
C41 C42 H42 119.6 . . ?
C43 C42 C41 120.85(15) . . ?
C43 C42 H42 119.6 . . ?
C42 C43 H43 119.9 . . ?
C44 C43 C42 120.28(16) . . ?
C44 C43 H43 119.9 . . ?
C43 C44 H44 120.3 . . ?
C43 C44 C45 119.45(16) . . ?
C45 C44 H44 120.3 . . ?
C44 C45 H45 119.8 . . ?
C44 C45 C46 120.40(15) . . ?
C46 C45 H45 119.8 . . ?
C41 C46 C45 120.25(16) . . ?
C41 C46 H46 119.9 . . ?
C45 C46 H46 119.9 . . ?
C25 O1 C29 118.80(10) . . ?
C26 O2 H2A 113.0(14) . . ?
C27 O3 C38 114.18(10) . . ?
C28 O4 H4A 111.9(12) . . ?
C30 O5 C31 117.81(11) . . ?
C39 O7 C40 117.96(12) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O4 H4A O1 0.851(19) 1.97(2) 2.7988(14) 165.4(17) .
O2 H2A O3 0.85(2) 1.95(2) 2.7818(15) 167(2) .

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: ether'
####################################################################### 
# 
# 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_z_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1866293'
loop_
_audit_author_name
_audit_author_address
'Stanislav Bezzubov'
;Kurnakov Institute of General and Inorganic Chemistry of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2018-09-06 deposited with the CCDC.	2019-08-13 downloaded from the CCDC.
;
_audit_creation_date             2018-04-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H64 N10 O6'
_chemical_formula_sum            'C72 H64 N10 O6'
_chemical_formula_weight         1165.33
_chemical_melting_point          462-464
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   16.5782(11)
_cell_length_b                   28.2895(19)
_cell_length_c                   17.3002(11)
_cell_angle_alpha                90
_cell_angle_beta                 93.414(2)
_cell_angle_gamma                90
_cell_volume                     8099.2(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8349
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      20.12
_cell_measurement_theta_min      2.19
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.979
_exptl_absorpt_coefficient_mu    0.062
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6410
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0716 before and 0.0591 after correction.
The Ratio of minimum to maximum transmission is 0.8599.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    0.956
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       NUGGET
_exptl_crystal_F_000             2456
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0876
_diffrn_reflns_av_unetI/netI     0.1069
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            69052
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         1.230
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART APEX II'
_diffrn_measurement_method       Ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'FINE-FOCUS SEALED TUBE'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7372
_reflns_number_total             14960
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.60A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.60A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.591
_refine_diff_density_min         -0.780
_refine_diff_density_rms         0.148
_refine_ls_extinction_coef       0.0058(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.472
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     682
_refine_ls_number_reflns         14960
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.2255
_refine_ls_R_factor_gt           0.1582
_refine_ls_restrained_S_all      1.478
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4204
_refine_ls_wR_factor_ref         0.4539
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Restrained distances
 C54-C551 = C54-C552
 1.37 with sigma of 0.02
 C54-N51 = C54-N52 = C551-N7 = C552-N7
 1.35 with sigma of 0.02
 N51-N61 = N7-N61 = N52-N62 = N7-N62
 1.32 with sigma of 0.02
 C64-C651
 1.37 with sigma of 0.02
 C64-N81 = C64-N82 = C651-N10
 1.35 with sigma of 0.02
 N81-N91 = N10-N91 = N82-N92 = N10-N92
 1.32 with sigma of 0.02
 N82-N10
 2.15 with sigma of 0.02
 C1A-C64
 1.37 with sigma of 0.02
 C1A-N10
 1.37 with sigma of 0.02
 C57-C58
 1.39 with sigma of 0.02
 C67-C68
 1.39 with sigma of 0.02
 C68-C69
 1.39 with sigma of 0.02
 C69-C70
 1.39 with sigma of 0.02
 C70-C71
 1.39 with sigma of 0.02
 C72-C71
 1.39 with sigma of 0.02
3. Restrained planarity
 C64, C651, N10, N91, N81
 with sigma of 0.1
 C64, N10, N92, N82
 with sigma of 0.1
 C54, C551, N7, N61, N51
 with sigma of 0.1
 C54, C552, N7, N62, N52
 with sigma of 0.1
 C68, C69, C70, C71, C72, C67
 with sigma of 0.1
 C1A, C64, N10, N92, N82
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(N51) = Uanis(N52)
Uanis(N61) = Uanis(N62)
Uanis(C552) = Uanis(C551)
Uanis(N82) = Uanis(N81)
Uanis(N91) = Uanis(N92)
Uanis(C67) = Uanis(C68) = Uanis(C69) = Uanis(C70) = Uanis(C71) = Uanis(C72)
Uanis(C651) = Uanis(C64) = Uanis(N81) = Uanis(N82) = Uanis(N91) = Uanis(N92) =
Uanis(N10)
Uanis(C57) = Uanis(C62) = Uanis(C61) = Uanis(C60) = Uanis(C59) = Uanis(C58)
Uanis(C66) = Uanis(C67) = Uanis(N10)
Uanis(C1A) = Uanis(N82) = Uanis(N92)
Uanis(N51) = Uanis(C54) = Uanis(C551) = Uanis(N7) = Uanis(N61)
Uanis(C10) = Uanis(C9)
Uanis(C44) = Uanis(C45)
5. Others
 Sof(C552)=Sof(H552)=Sof(N52)=Sof(N62)=1-FVAR(1)
 Sof(C551)=Sof(H551)=Sof(N51)=Sof(N61)=FVAR(1)
 Sof(N82)=Sof(N92)=1-FVAR(2)
 Sof(N81)=Sof(N91)=FVAR(2)
 Fixed Sof: C651(0.75) H651(0.75) C1A(0.25) H1A(0.25)
6.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C8(H8A,H8B), C14(H14A,H14B), C20(H20A,H20B), C29(H29A,H29B),
 C31(H31A,H31B), C32(H32A,H32B), C49(H49A,H49B), C50(H50A,H50B), C52(H52A,H52B),
  C53(H53A,H53B), C56(H56A,H56B), C63(H63A,H63B), C66(H66A,H66B)
6.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12), C16(H16), C17(H17),
 C18(H18), C22(H22), C23(H23), C24(H24), C35(H35), C36(H36), C37(H37), C38(H38),
  C43(H43), C44(H44), C45(H45), C46(H46), C58(H58), C59(H59), C60(H60),
 C61(H61), C62(H62), C68(H68), C69(H69), C70(H70), C71(H71), C72(H72), N1(H1),
 N2(H2), N3(H3), N4(H4A), C551(H551), C552(H552), C651(H651), C1A(H1A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -1.1971(3) 0.6546(2) 1.3863(4) 0.0464(16) Uani 1 1 d . . . . .
C2 C -1.2624(4) 0.6847(2) 1.3468(4) 0.0499(17) Uani 1 1 d . . . . .
H2A H -1.2966 0.6642 1.3120 0.060 Uiso 1 1 calc R . . . .
H2B H -1.2365 0.7083 1.3142 0.060 Uiso 1 1 calc R . . . .
C3 C -1.3164(4) 0.7104(3) 1.4001(4) 0.0500(17) Uani 1 1 d . . . . .
C4 C -1.3986(4) 0.7058(3) 1.3862(4) 0.0533(18) Uani 1 1 d . . . . .
H4 H -1.4214 0.6859 1.3465 0.064 Uiso 1 1 calc R . . . .
C5 C -1.4492(5) 0.7336(4) 1.4369(5) 0.078(3) Uani 1 1 d . . . . .
H5 H -1.5063 0.7313 1.4292 0.094 Uiso 1 1 calc R . . . .
C6 C -1.4186(5) 0.7616(3) 1.4927(5) 0.064(2) Uani 1 1 d . . . . .
H6 H -1.4538 0.7784 1.5242 0.076 Uiso 1 1 calc R . . . .
C7 C -1.3356(5) 0.7666(3) 1.5055(5) 0.061(2) Uani 1 1 d . . . . .
C8 C -1.3024(5) 0.7954(3) 1.5751(5) 0.065(2) Uani 1 1 d . . . . .
H8A H -1.2763 0.8240 1.5552 0.078 Uiso 1 1 calc R . . . .
H8B H -1.3489 0.8061 1.6040 0.078 Uiso 1 1 calc R . . . .
C9 C -1.2476(6) 0.7737(3) 1.6274(5) 0.084(2) Uani 1 1 d . . . . .
C10 C -1.1633(6) 0.7907(4) 1.6419(5) 0.084(2) Uani 1 1 d . . . . .
H10 H -1.1464 0.8193 1.6193 0.101 Uiso 1 1 calc R . . . .
C11 C -1.1097(5) 0.7646(3) 1.6882(5) 0.075(3) Uani 1 1 d . . . . .
H11 H -1.0551 0.7747 1.6951 0.090 Uiso 1 1 calc R . . . .
C12 C -1.1334(5) 0.7243(4) 1.7249(5) 0.091(3) Uani 1 1 d . . . . .
H12 H -1.0944 0.7077 1.7570 0.110 Uiso 1 1 calc R . . . .
C13 C -1.2132(4) 0.7061(3) 1.7171(4) 0.0563(19) Uani 1 1 d . . . . .
C14 C -1.2375(4) 0.6617(3) 1.7559(4) 0.0593(19) Uani 1 1 d . . . . .
H14A H -1.1905 0.6496 1.7880 0.071 Uiso 1 1 calc R . . . .
H14B H -1.2807 0.6692 1.7910 0.071 Uiso 1 1 calc R . . . .
C15 C -1.2662(4) 0.6245(2) 1.7029(4) 0.0476(17) Uani 1 1 d . . . . .
C16 C -1.3473(4) 0.6087(3) 1.6987(4) 0.0515(17) Uani 1 1 d . . . . .
H16 H -1.3846 0.6225 1.7317 0.062 Uiso 1 1 calc R . . . .
C17 C -1.3735(4) 0.5737(3) 1.6479(4) 0.0534(18) Uani 1 1 d . . . . .
H17 H -1.4262 0.5608 1.6505 0.064 Uiso 1 1 calc R . . . .
C18 C -1.3234(4) 0.5577(2) 1.5937(4) 0.0504(17) Uani 1 1 d . . . . .
H18 H -1.3442 0.5366 1.5547 0.061 Uiso 1 1 calc R . . . .
C19 C -1.2425(4) 0.5715(2) 1.5942(4) 0.0475(16) Uani 1 1 d . . . . .
C20 C -1.1878(3) 0.5530(2) 1.5335(4) 0.0484(17) Uani 1 1 d . . . . .
H20A H -1.1393 0.5384 1.5598 0.058 Uiso 1 1 calc R . . . .
H20B H -1.2168 0.5281 1.5027 0.058 Uiso 1 1 calc R . . . .
C21 C -1.1624(4) 0.5900(2) 1.4814(4) 0.0467(16) Uani 1 1 d . . . . .
C22 C -1.0817(4) 0.6024(3) 1.4728(5) 0.0576(19) Uani 1 1 d . . . . .
H22 H -1.0410 0.5855 1.5023 0.069 Uiso 1 1 calc R . . . .
C23 C -1.0580(4) 0.6368(3) 1.4251(4) 0.0543(19) Uani 1 1 d . . . . .
H23 H -1.0021 0.6431 1.4213 0.065 Uiso 1 1 calc R . . . .
C24 C -1.1152(4) 0.6632(2) 1.3815(4) 0.0524(18) Uani 1 1 d . . . . .
H24 H -1.0979 0.6874 1.3482 0.063 Uiso 1 1 calc R . . . .
C25 C -1.2184(3) 0.6165(2) 1.4328(4) 0.0404(15) Uani 1 1 d . . . . .
C26 C -1.2153(3) 0.6049(3) 1.6501(4) 0.0496(17) Uani 1 1 d . . . . .
C27 C -1.2687(4) 0.7319(3) 1.6727(4) 0.0540(18) Uani 1 1 d . . . . .
C28 C -1.2854(4) 0.7404(2) 1.4579(4) 0.0488(17) Uani 1 1 d . . . . .
C29 C -1.3951(4) 0.7440(3) 1.7164(4) 0.0549(18) Uani 1 1 d . . . . .
H29A H -1.3789 0.7777 1.7171 0.066 Uiso 1 1 calc R . . . .
H29B H -1.3842 0.7312 1.7692 0.066 Uiso 1 1 calc R . . . .
C30 C -1.4842(4) 0.7407(3) 1.6951(4) 0.0506(17) Uani 1 1 d . . . . .
C31 C -1.5924(4) 0.7036(3) 1.6146(5) 0.067(2) Uani 1 1 d . . . . .
H31A H -1.5957 0.6848 1.5663 0.080 Uiso 1 1 calc R . . . .
H31B H -1.6138 0.7355 1.6016 0.080 Uiso 1 1 calc R . . . .
C32 C -1.6447(4) 0.6819(3) 1.6689(5) 0.0572(19) Uani 1 1 d . . . . .
H32A H -1.6995 0.6786 1.6436 0.069 Uiso 1 1 calc R . . . .
H32B H -1.6486 0.7032 1.7140 0.069 Uiso 1 1 calc R . . . .
C33 C -1.6147(4) 0.6323(2) 1.6982(4) 0.0477(17) Uani 1 1 d . . . . .
C34 C -1.5616(4) 0.6233(2) 1.7617(4) 0.0479(17) Uani 1 1 d . . . . .
C35 C -1.5249(4) 0.6517(3) 1.8267(4) 0.0577(19) Uani 1 1 d . . . . .
H35 H -1.5355 0.6846 1.8300 0.069 Uiso 1 1 calc R . . . .
C36 C -1.4765(5) 0.6302(3) 1.8810(5) 0.065(2) Uani 1 1 d . . . . .
H36 H -1.4531 0.6482 1.9229 0.078 Uiso 1 1 calc R . . . .
C37 C -1.4597(5) 0.5809(3) 1.8772(4) 0.066(2) Uani 1 1 d . . . . .
H37 H -1.4238 0.5670 1.9155 0.079 Uiso 1 1 calc R . . . .
C38 C -1.4946(4) 0.5529(3) 1.8190(5) 0.059(2) Uani 1 1 d . . . . .
H38 H -1.4847 0.5199 1.8174 0.071 Uiso 1 1 calc R . . . .
C39 C -1.5446(4) 0.5751(2) 1.7631(4) 0.0479(17) Uani 1 1 d . . . . .
C40 C -1.6270(3) 0.5909(2) 1.6596(4) 0.0466(17) Uani 1 1 d . . . . .
C41 C -1.6753(3) 0.5807(2) 1.5876(4) 0.0471(17) Uani 1 1 d . . . . .
C42 C -1.7872(3) 0.5768(2) 1.5085(4) 0.0501(17) Uani 1 1 d . . . . .
C43 C -1.8676(4) 0.5758(3) 1.4754(5) 0.071(2) Uani 1 1 d . . . . .
H43 H -1.9118 0.5817 1.5065 0.086 Uiso 1 1 calc R . . . .
C44 C -1.8799(4) 0.5665(3) 1.4013(5) 0.0631(15) Uani 1 1 d . . . . .
H44 H -1.9332 0.5682 1.3781 0.076 Uiso 1 1 calc R . . . .
C45 C -1.8144(4) 0.5540(3) 1.3544(5) 0.0631(15) Uani 1 1 d . . . . .
H45 H -1.8255 0.5454 1.3018 0.076 Uiso 1 1 calc R . . . .
C46 C -1.7370(4) 0.5542(2) 1.3847(4) 0.0429(15) Uani 1 1 d . . . . .
H46 H -1.6934 0.5469 1.3535 0.051 Uiso 1 1 calc R . . . .
C47 C -1.7227(3) 0.5657(2) 1.4660(4) 0.0482(17) Uani 1 1 d . . . . .
C48 C -1.6496(3) 0.5671(2) 1.5154(4) 0.0469(17) Uani 1 1 d . . . . .
C49 C -1.5656(4) 0.5610(3) 1.4963(4) 0.0537(18) Uani 1 1 d . . . . .
H49A H -1.5589 0.5295 1.4726 0.064 Uiso 1 1 calc R . . . .
H49B H -1.5301 0.5624 1.5444 0.064 Uiso 1 1 calc R . . . .
C50 C -1.5406(4) 0.5986(3) 1.4411(5) 0.059(2) Uani 1 1 d . . . . .
H50A H -1.5727 0.5948 1.3914 0.071 Uiso 1 1 calc R . . . .
H50B H -1.5536 0.6300 1.4625 0.071 Uiso 1 1 calc R . . . .
C51 C -1.4197(4) 0.5658(3) 1.3862(4) 0.0500(17) Uani 1 1 d . . . . .
C52 C -1.3281(4) 0.5688(2) 1.3844(4) 0.0481(17) Uani 1 1 d . . . . .
H52A H -1.3031 0.5386 1.4018 0.058 Uiso 1 1 calc R . . . .
H52B H -1.3126 0.5753 1.3310 0.058 Uiso 1 1 calc R . . . .
C53 C -1.0840(4) 0.5842(3) 1.6998(5) 0.074(2) Uani 1 1 d . . . . .
H53A H -1.0796 0.5536 1.6727 0.089 Uiso 1 1 calc R . . . .
H53B H -1.1093 0.5784 1.7494 0.089 Uiso 1 1 calc R . . . .
C54 C -1.0030(4) 0.6048(3) 1.7151(5) 0.0762(14) Uani 1 1 d D . . . .
C56 C -0.8234(5) 0.6452(4) 1.8211(5) 0.079(3) Uani 1 1 d . . . . .
H56A H -0.7799 0.6574 1.7897 0.095 Uiso 1 1 calc R . . . .
H56B H -0.8420 0.6718 1.8527 0.095 Uiso 1 1 calc R . . . .
C57 C -0.7886(7) 0.6089(5) 1.8737(8) 0.133(2) Uani 1 1 d D . . . .
C58 C -0.7329(7) 0.5777(5) 1.8546(9) 0.133(2) Uani 1 1 d D . . . .
H58 H -0.7181 0.5761 1.8025 0.159 Uiso 1 1 calc R . . . .
C59 C -0.6996(7) 0.5505(5) 1.9041(8) 0.133(2) Uani 1 1 d . . . . .
H59 H -0.6559 0.5315 1.8892 0.159 Uiso 1 1 calc R . . . .
C60 C -0.7258(7) 0.5464(5) 1.9862(8) 0.133(2) Uani 1 1 d . . . . .
H60 H -0.6980 0.5256 2.0218 0.159 Uiso 1 1 calc R . . . .
C61 C -0.7836(7) 0.5702(5) 2.0071(9) 0.133(2) Uani 1 1 d . . . . .
H61 H -0.8029 0.5691 2.0577 0.159 Uiso 1 1 calc R . . . .
C62 C -0.8194(7) 0.6013(5) 1.9428(8) 0.133(2) Uani 1 1 d . . . . .
H62 H -0.8685 0.6170 1.9521 0.159 Uiso 1 1 calc R . . . .
C63 C -1.1633(5) 0.7788(3) 1.4350(6) 0.079(3) Uani 1 1 d . . . . .
H63A H -1.1841 0.8101 1.4497 0.095 Uiso 1 1 calc R . . . .
H63B H -1.1731 0.7748 1.3783 0.095 Uiso 1 1 calc R . . . .
C64 C -1.0751(6) 0.7751(3) 1.4570(6) 0.0932(10) Uani 1 1 d D . . . .
C66 C -0.8856(6) 0.7418(4) 1.5555(6) 0.0932(10) Uani 1 1 d . . . . .
H66A H -0.8977 0.7097 1.5744 0.112 Uiso 1 1 calc R . . . .
H66B H -0.8728 0.7627 1.6005 0.112 Uiso 1 1 calc R . . . .
C67 C -0.8116(6) 0.7408(4) 1.4976(6) 0.0932(10) Uani 1 1 d D . . . .
C68 C -0.8004(5) 0.6948(4) 1.4696(5) 0.0932(10) Uani 1 1 d D . . . .
H68 H -0.8384 0.6706 1.4793 0.112 Uiso 1 1 calc R . . . .
C69 C -0.7377(5) 0.6855(4) 1.4304(5) 0.0932(10) Uani 1 1 d D . . . .
H69 H -0.7252 0.6543 1.4146 0.112 Uiso 1 1 calc R . . . .
C70 C -0.6860(6) 0.7276(3) 1.4117(6) 0.0932(10) Uani 1 1 d D . . . .
H70 H -0.6453 0.7229 1.3761 0.112 Uiso 1 1 calc R . . . .
C71 C -0.6939(5) 0.7743(4) 1.4437(6) 0.0932(10) Uani 1 1 d D . . . .
H71 H -0.6574 0.7995 1.4356 0.112 Uiso 1 1 calc R . . . .
C72 C -0.7611(5) 0.7783(4) 1.4877(6) 0.0932(10) Uani 1 1 d D . . . .
H72 H -0.7721 0.8077 1.5114 0.112 Uiso 1 1 calc R . . . .
O1 O -1.3012(2) 0.60598(15) 1.4345(3) 0.0430(11) Uani 1 1 d . . . . .
O2 O -1.1342(2) 0.61688(17) 1.6519(3) 0.0538(12) Uani 1 1 d . . . . .
O3 O -1.3460(3) 0.71828(15) 1.6627(3) 0.0503(11) Uani 1 1 d . . . . .
O4 O -1.2025(3) 0.74261(16) 1.4747(3) 0.0549(12) Uani 1 1 d . . . . .
O5 O -1.4563(2) 0.53498(17) 1.3482(3) 0.0627(14) Uani 1 1 d . . . . .
O6 O -1.5287(3) 0.76820(19) 1.7231(4) 0.0759(16) Uani 1 1 d . . . . .
N1 N -1.4532(3) 0.5975(2) 1.4258(3) 0.0488(14) Uani 1 1 d . . . . .
H1 H -1.4225 0.6204 1.4453 0.059 Uiso 1 1 calc R . . . .
N2 N -1.5082(3) 0.70838(19) 1.6400(3) 0.0501(14) Uani 1 1 d . . . . .
H2 H -1.4720 0.6902 1.6197 0.060 Uiso 1 1 calc R . . . .
N3 N -1.5869(3) 0.5561(2) 1.6991(4) 0.0533(15) Uani 1 1 d . . . . .
H3 H -1.5876 0.5260 1.6862 0.064 Uiso 1 1 calc R . . . .
N4 N -1.7586(3) 0.5869(2) 1.5833(4) 0.0519(15) Uani 1 1 d . . . . .
H4A H -1.7879 0.5957 1.6215 0.062 Uiso 1 1 calc R . . . .
C551 C -0.9660(11) 0.6143(11) 1.7854(12) 0.0762(14) Uani 0.33(4) 1 d D . P A 3
H551 H -0.9865 0.6108 1.8352 0.091 Uiso 0.33(4) 1 calc R . P A 3
N51 N -0.9504(13) 0.6165(16) 1.6572(12) 0.0762(14) Uani 0.33(4) 1 d D . P A 3
N61 N -0.8816(14) 0.6333(16) 1.6886(10) 0.0762(14) Uani 0.33(4) 1 d D . P A 3
C552 C -0.9723(7) 0.6255(7) 1.7811(8) 0.0762(14) Uani 0.67(4) 1 d D . P A 4
H552 H -0.9993 0.6346 1.8257 0.091 Uiso 0.67(4) 1 calc R . P A 4
N52 N -0.9463(6) 0.5977(9) 1.6635(8) 0.0762(14) Uani 0.67(4) 1 d D . P A 4
N62 N -0.8782(7) 0.6139(9) 1.6966(8) 0.0762(14) Uani 0.67(4) 1 d D . P A 4
N7 N -0.8927(3) 0.6298(3) 1.7669(4) 0.0762(14) Uani 1 1 d D . . . .
C651 C -1.0356(7) 0.7458(5) 1.5074(8) 0.0932(10) Uani 0.75 1 d D . P B 5
H651 H -1.0565 0.7208 1.5372 0.112 Uiso 0.75 1 calc R . P B 5
N81 N -1.0199(7) 0.8067(6) 1.4289(11) 0.0932(10) Uani 0.69(5) 1 d D . P B 5
N91 N -0.9503(8) 0.8005(7) 1.4607(11) 0.0932(10) Uani 0.69(5) 1 d D . P B 5
N82 N -1.0210(12) 0.7952(15) 1.4111(17) 0.0932(10) Uani 0.31(5) 1 d D . P B 6
N92 N -0.9476(14) 0.7864(15) 1.4419(18) 0.0932(10) Uani 0.31(5) 1 d D . P B 6
N10 N -0.9564(4) 0.7614(3) 1.5046(5) 0.0932(10) Uani 1 1 d D . . . .
C1A C -1.0369(12) 0.7515(11) 1.5168(16) 0.0932(10) Uani 0.25 1 d D . P B 6
H1A H -1.0592 0.7332 1.5563 0.112 Uiso 0.25 1 calc R . P B 6


_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
C1 C2 1.508(9) . ?
C1 C24 1.386(8) . ?
C1 C25 1.403(9) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.509(9) . ?
C3 C4 1.375(9) . ?
C3 C28 1.387(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.477(11) . ?
C5 H5 0.9500 . ?
C5 C6 1.327(13) . ?
C6 H6 0.9500 . ?
C6 C7 1.388(11) . ?
C7 C8 1.528(12) . ?
C7 C28 1.415(10) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.386(13) . ?
C9 C10 1.486(13) . ?
C9 C27 1.473(12) . ?
C10 H10 0.9500 . ?
C10 C11 1.375(14) . ?
C11 H11 0.9500 . ?
C11 C12 1.373(14) . ?
C12 H12 0.9500 . ?
C12 C13 1.418(10) . ?
C13 C14 1.491(11) . ?
C13 C27 1.372(11) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.458(10) . ?
C15 C16 1.415(9) . ?
C15 C26 1.396(10) . ?
C16 H16 0.9500 . ?
C16 C17 1.377(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.365(10) . ?
C18 H18 0.9500 . ?
C18 C19 1.397(9) . ?
C19 C20 1.522(9) . ?
C19 C26 1.406(10) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.460(10) . ?
C21 C22 1.400(9) . ?
C21 C25 1.428(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.350(10) . ?
C23 H23 0.9500 . ?
C23 C24 1.393(10) . ?
C24 H24 0.9500 . ?
C25 O1 1.407(6) . ?
C26 O2 1.385(7) . ?
C27 O3 1.339(8) . ?
C28 O4 1.391(8) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.504(9) . ?
C29 O3 1.465(8) . ?
C30 O6 1.195(8) . ?
C30 N2 1.363(9) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.451(11) . ?
C31 N2 1.444(8) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.564(10) . ?
C33 C34 1.390(10) . ?
C33 C40 1.357(9) . ?
C34 C35 1.482(10) . ?
C34 C39 1.394(10) . ?
C35 H35 0.9500 . ?
C35 C36 1.344(11) . ?
C36 H36 0.9500 . ?
C36 C37 1.423(11) . ?
C37 H37 0.9500 . ?
C37 C38 1.380(11) . ?
C38 H38 0.9500 . ?
C38 C39 1.386(10) . ?
C39 N3 1.383(8) . ?
C40 C41 1.468(10) . ?
C40 N3 1.353(9) . ?
C41 C48 1.397(10) . ?
C41 N4 1.389(7) . ?
C42 C43 1.418(9) . ?
C42 C47 1.370(9) . ?
C42 N4 1.382(9) . ?
C43 H43 0.9500 . ?
C43 C44 1.314(11) . ?
C44 H44 0.9500 . ?
C44 C45 1.436(11) . ?
C45 H45 0.9500 . ?
C45 C46 1.357(9) . ?
C46 H46 0.9500 . ?
C46 C47 1.449(9) . ?
C47 C48 1.442(8) . ?
C48 C49 1.461(9) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.505(10) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 N1 1.489(8) . ?
C51 C52 1.524(9) . ?
C51 O5 1.230(8) . ?
C51 N1 1.276(8) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 O1 1.417(7) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.473(11) . ?
C53 O2 1.467(8) . ?
C54 C551 1.357(18) . ?
C54 N51 1.406(17) . ?
C54 C552 1.356(13) . ?
C54 N52 1.349(12) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.467(15) . ?
C56 N7 1.504(10) . ?
C57 C58 1.334(13) . ?
C57 C62 1.344(17) . ?
C58 H58 0.9500 . ?
C58 C59 1.255(16) . ?
C59 H59 0.9500 . ?
C59 C60 1.515(19) . ?
C60 H60 0.9500 . ?
C60 C61 1.243(16) . ?
C61 H61 0.9500 . ?
C61 C62 1.511(17) . ?
C62 H62 0.9500 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.493(12) . ?
C63 O4 1.411(9) . ?
C64 C651 1.346(14) . ?
C64 N81 1.388(13) . ?
C64 N82 1.359(18) . ?
C64 C1A 1.36(2) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C67 1.630(14) . ?
C66 N10 1.528(12) . ?
C67 C68 1.405(12) . ?
C67 C72 1.369(13) . ?
C68 H68 0.9500 . ?
C68 C69 1.302(11) . ?
C69 H69 0.9500 . ?
C69 C70 1.516(11) . ?
C70 H70 0.9500 . ?
C70 C71 1.440(12) . ?
C71 H71 0.9500 . ?
C71 C72 1.390(11) . ?
C72 H72 0.9500 . ?
N1 H1 0.8800 . ?
N2 H2 0.8800 . ?
N3 H3 0.8800 . ?
N4 H4A 0.8800 . ?
C551 H551 0.9500 . ?
C551 N7 1.348(18) . ?
N51 N61 1.322(17) . ?
N61 N7 1.381(17) . ?
C552 H552 0.9500 . ?
C552 N7 1.362(12) . ?
N52 N62 1.316(11) . ?
N62 N7 1.333(11) . ?
C651 H651 0.9500 . ?
C651 N10 1.388(13) . ?
N81 N91 1.259(12) . ?
N91 N10 1.350(12) . ?
N82 N92 1.322(18) . ?
N92 N10 1.310(17) . ?
N10 C1A 1.39(2) . ?
C1A H1A 0.9500 . ?

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
C24 C1 C2 123.7(6) . . ?
C24 C1 C25 116.7(6) . . ?
C25 C1 C2 119.6(5) . . ?
C1 C2 H2A 108.4 . . ?
C1 C2 H2B 108.4 . . ?
C1 C2 C3 115.6(6) . . ?
H2A C2 H2B 107.4 . . ?
C3 C2 H2A 108.4 . . ?
C3 C2 H2B 108.4 . . ?
C4 C3 C2 117.7(7) . . ?
C4 C3 C28 120.3(6) . . ?
C28 C3 C2 121.8(6) . . ?
C3 C4 H4 122.0 . . ?
C3 C4 C5 116.0(8) . . ?
C5 C4 H4 122.0 . . ?
C4 C5 H5 118.5 . . ?
C6 C5 C4 123.0(8) . . ?
C6 C5 H5 118.5 . . ?
C5 C6 H6 119.7 . . ?
C5 C6 C7 120.7(8) . . ?
C7 C6 H6 119.7 . . ?
C6 C7 C8 119.2(7) . . ?
C6 C7 C28 117.7(8) . . ?
C28 C7 C8 122.8(7) . . ?
C7 C8 H8A 107.8 . . ?
C7 C8 H8B 107.8 . . ?
H8A C8 H8B 107.1 . . ?
C9 C8 C7 118.0(7) . . ?
C9 C8 H8A 107.8 . . ?
C9 C8 H8B 107.8 . . ?
C8 C9 C10 122.8(9) . . ?
C8 C9 C27 122.4(8) . . ?
C27 C9 C10 114.9(10) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 C9 119.6(9) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 119.2 . . ?
C12 C11 C10 121.5(8) . . ?
C12 C11 H11 119.2 . . ?
C11 C12 H12 118.4 . . ?
C11 C12 C13 123.1(10) . . ?
C13 C12 H12 118.4 . . ?
C12 C13 C14 122.5(8) . . ?
C27 C13 C12 116.9(8) . . ?
C27 C13 C14 120.7(6) . . ?
C13 C14 H14A 108.7 . . ?
C13 C14 H14B 108.7 . . ?
H14A C14 H14B 107.6 . . ?
C15 C14 C13 114.4(6) . . ?
C15 C14 H14A 108.7 . . ?
C15 C14 H14B 108.7 . . ?
C16 C15 C14 122.3(6) . . ?
C26 C15 C14 120.7(6) . . ?
C26 C15 C16 116.9(6) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 C15 121.5(6) . . ?
C17 C16 H16 119.3 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.7(6) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 119.1 . . ?
C17 C18 C19 121.7(7) . . ?
C19 C18 H18 119.1 . . ?
C18 C19 C20 120.7(6) . . ?
C18 C19 C26 117.5(6) . . ?
C26 C19 C20 121.7(6) . . ?
C19 C20 H20A 109.1 . . ?
C19 C20 H20B 109.1 . . ?
H20A C20 H20B 107.8 . . ?
C21 C20 C19 112.6(5) . . ?
C21 C20 H20A 109.1 . . ?
C21 C20 H20B 109.1 . . ?
C22 C21 C20 123.9(6) . . ?
C22 C21 C25 113.4(6) . . ?
C25 C21 C20 122.7(5) . . ?
C21 C22 H22 118.0 . . ?
C23 C22 C21 124.1(7) . . ?
C23 C22 H22 118.0 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.3(6) . . ?
C24 C23 H23 119.9 . . ?
C1 C24 C23 120.8(6) . . ?
C1 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C1 C25 C21 124.4(5) . . ?
C1 C25 O1 117.0(5) . . ?
O1 C25 C21 118.5(5) . . ?
C15 C26 C19 122.3(6) . . ?
O2 C26 C15 120.8(6) . . ?
O2 C26 C19 116.9(6) . . ?
C13 C27 C9 123.5(7) . . ?
O3 C27 C9 114.7(7) . . ?
O3 C27 C13 121.6(7) . . ?
C3 C28 C7 122.4(7) . . ?
C3 C28 O4 119.8(6) . . ?
O4 C28 C7 117.6(7) . . ?
H29A C29 H29B 107.8 . . ?
C30 C29 H29A 109.0 . . ?
C30 C29 H29B 109.0 . . ?
O3 C29 H29A 109.0 . . ?
O3 C29 H29B 109.0 . . ?
O3 C29 C30 112.9(6) . . ?
O6 C30 C29 118.7(6) . . ?
O6 C30 N2 124.0(6) . . ?
N2 C30 C29 117.1(6) . . ?
H31A C31 H31B 107.3 . . ?
C32 C31 H31A 108.2 . . ?
C32 C31 H31B 108.2 . . ?
N2 C31 H31A 108.2 . . ?
N2 C31 H31B 108.2 . . ?
N2 C31 C32 116.5(6) . . ?
C31 C32 H32A 108.9 . . ?
C31 C32 H32B 108.9 . . ?
C31 C32 C33 113.5(6) . . ?
H32A C32 H32B 107.7 . . ?
C33 C32 H32A 108.9 . . ?
C33 C32 H32B 108.9 . . ?
C34 C33 C32 126.5(6) . . ?
C40 C33 C32 125.4(6) . . ?
C40 C33 C34 107.5(6) . . ?
C33 C34 C35 135.5(7) . . ?
C33 C34 C39 108.1(6) . . ?
C39 C34 C35 116.3(6) . . ?
C34 C35 H35 120.4 . . ?
C36 C35 C34 119.1(7) . . ?
C36 C35 H35 120.4 . . ?
C35 C36 H36 119.3 . . ?
C35 C36 C37 121.4(7) . . ?
C37 C36 H36 119.3 . . ?
C36 C37 H37 119.3 . . ?
C38 C37 C36 121.4(7) . . ?
C38 C37 H37 119.3 . . ?
C37 C38 H38 121.4 . . ?
C37 C38 C39 117.2(7) . . ?
C39 C38 H38 121.4 . . ?
C38 C39 C34 124.5(6) . . ?
N3 C39 C34 105.9(6) . . ?
N3 C39 C38 129.6(7) . . ?
C33 C40 C41 130.3(6) . . ?
N3 C40 C33 108.9(6) . . ?
N3 C40 C41 120.8(6) . . ?
C48 C41 C40 129.2(5) . . ?
N4 C41 C40 120.7(6) . . ?
N4 C41 C48 110.0(6) . . ?
C47 C42 C43 121.6(7) . . ?
C47 C42 N4 108.3(5) . . ?
N4 C42 C43 130.1(6) . . ?
C42 C43 H43 120.5 . . ?
C44 C43 C42 119.0(7) . . ?
C44 C43 H43 120.5 . . ?
C43 C44 H44 119.3 . . ?
C43 C44 C45 121.5(6) . . ?
C45 C44 H44 119.3 . . ?
C44 C45 H45 119.7 . . ?
C46 C45 C44 120.7(7) . . ?
C46 C45 H45 119.7 . . ?
C45 C46 H46 120.9 . . ?
C45 C46 C47 118.2(6) . . ?
C47 C46 H46 120.9 . . ?
C42 C47 C46 119.0(6) . . ?
C42 C47 C48 109.3(6) . . ?
C48 C47 C46 131.7(6) . . ?
C41 C48 C47 104.3(5) . . ?
C41 C48 C49 125.5(6) . . ?
C47 C48 C49 129.9(7) . . ?
C48 C49 H49A 109.4 . . ?
C48 C49 H49B 109.4 . . ?
C48 C49 C50 111.2(6) . . ?
H49A C49 H49B 108.0 . . ?
C50 C49 H49A 109.4 . . ?
C50 C49 H49B 109.4 . . ?
C49 C50 H50A 108.8 . . ?
C49 C50 H50B 108.8 . . ?
H50A C50 H50B 107.7 . . ?
N1 C50 C49 114.0(6) . . ?
N1 C50 H50A 108.8 . . ?
N1 C50 H50B 108.8 . . ?
O5 C51 C52 119.3(6) . . ?
O5 C51 N1 124.7(6) . . ?
N1 C51 C52 116.0(6) . . ?
C51 C52 H52A 110.1 . . ?
C51 C52 H52B 110.1 . . ?
H52A C52 H52B 108.4 . . ?
O1 C52 C51 107.9(5) . . ?
O1 C52 H52A 110.1 . . ?
O1 C52 H52B 110.1 . . ?
H53A C53 H53B 108.2 . . ?
C54 C53 H53A 109.8 . . ?
C54 C53 H53B 109.8 . . ?
O2 C53 H53A 109.8 . . ?
O2 C53 H53B 109.8 . . ?
O2 C53 C54 109.4(7) . . ?
C551 C54 C53 126.7(11) . . ?
C551 C54 N51 109.0(14) . . ?
N51 C54 C53 124.3(12) . . ?
C552 C54 C53 127.9(8) . . ?
N52 C54 C53 119.2(9) . . ?
N52 C54 C552 112.3(9) . . ?
H56A C56 H56B 107.4 . . ?
C57 C56 H56A 108.2 . . ?
C57 C56 H56B 108.2 . . ?
C57 C56 N7 116.2(9) . . ?
N7 C56 H56A 108.2 . . ?
N7 C56 H56B 108.2 . . ?
C58 C57 C56 124.2(12) . . ?
C58 C57 C62 114.8(13) . . ?
C62 C57 C56 120.6(11) . . ?
C57 C58 H58 119.3 . . ?
C59 C58 C57 121.4(14) . . ?
C59 C58 H58 119.3 . . ?
C58 C59 H59 118.4 . . ?
C58 C59 C60 123.2(13) . . ?
C60 C59 H59 118.4 . . ?
C59 C60 H60 120.0 . . ?
C61 C60 C59 120.0(12) . . ?
C61 C60 H60 120.0 . . ?
C60 C61 H61 123.9 . . ?
C60 C61 C62 112.2(13) . . ?
C62 C61 H61 123.9 . . ?
C57 C62 C61 126.5(12) . . ?
C57 C62 H62 116.7 . . ?
C61 C62 H62 116.7 . . ?
H63A C63 H63B 108.5 . . ?
C64 C63 H63A 110.3 . . ?
C64 C63 H63B 110.3 . . ?
O4 C63 H63A 110.3 . . ?
O4 C63 H63B 110.3 . . ?
O4 C63 C64 107.3(7) . . ?
C651 C64 C63 129.8(9) . . ?
C651 C64 N81 108.6(10) . . ?
N81 C64 C63 121.5(9) . . ?
N82 C64 C63 119.5(11) . . ?
C1A C64 C63 129.4(12) . . ?
C1A C64 N82 111.0(14) . . ?
H66A C66 H66B 109.0 . . ?
C67 C66 H66A 111.1 . . ?
C67 C66 H66B 111.1 . . ?
N10 C66 H66A 111.1 . . ?
N10 C66 H66B 111.1 . . ?
N10 C66 C67 103.5(8) . . ?
C68 C67 C66 110.4(8) . . ?
C72 C67 C66 123.5(10) . . ?
C72 C67 C68 125.5(10) . . ?
C67 C68 H68 120.2 . . ?
C69 C68 C67 119.5(10) . . ?
C69 C68 H68 120.2 . . ?
C68 C69 H69 122.2 . . ?
C68 C69 C70 115.6(10) . . ?
C70 C69 H69 122.2 . . ?
C69 C70 H70 117.5 . . ?
C71 C70 C69 125.0(9) . . ?
C71 C70 H70 117.5 . . ?
C70 C71 H71 123.9 . . ?
C72 C71 C70 112.3(9) . . ?
C72 C71 H71 123.9 . . ?
C67 C72 C71 121.4(11) . . ?
C67 C72 H72 119.3 . . ?
C71 C72 H72 119.3 . . ?
C25 O1 C52 114.6(4) . . ?
C26 O2 C53 112.0(5) . . ?
C27 O3 C29 109.8(5) . . ?
C28 O4 C63 114.1(6) . . ?
C50 N1 H1 117.7 . . ?
C51 N1 C50 124.7(6) . . ?
C51 N1 H1 117.7 . . ?
C30 N2 C31 120.8(6) . . ?
C30 N2 H2 119.6 . . ?
C31 N2 H2 119.6 . . ?
C39 N3 H3 125.3 . . ?
C40 N3 C39 109.4(6) . . ?
C40 N3 H3 125.3 . . ?
C41 N4 H4A 126.0 . . ?
C42 N4 C41 108.0(5) . . ?
C42 N4 H4A 126.0 . . ?
C54 C551 H551 128.7 . . ?
N7 C551 C54 102.6(14) . . ?
N7 C551 H551 128.7 . . ?
N61 N51 C54 110.4(18) . . ?
N51 N61 N7 102.4(18) . . ?
C54 C552 H552 129.1 . . ?
C54 C552 N7 101.9(9) . . ?
N7 C552 H552 129.1 . . ?
N62 N52 C54 106.0(10) . . ?
N52 N62 N7 108.5(9) . . ?
C551 N7 C56 127.7(10) . . ?
C551 N7 N61 115.5(13) . . ?
N61 N7 C56 116.7(11) . . ?
C552 N7 C56 128.7(8) . . ?
N62 N7 C56 119.6(7) . . ?
N62 N7 C552 111.4(8) . . ?
C64 C651 H651 129.1 . . ?
C64 C651 N10 101.8(10) . . ?
N10 C651 H651 129.1 . . ?
N91 N81 C64 111.3(12) . . ?
N81 N91 N10 105.2(11) . . ?
N92 N82 C64 108.0(15) . . ?
N10 N92 N82 106.9(17) . . ?
C651 N10 C66 124.1(8) . . ?
N91 N10 C66 122.7(8) . . ?
N91 N10 C651 112.5(10) . . ?
N92 N10 C66 123.5(12) . . ?
N92 N10 C1A 112.9(14) . . ?
C1A N10 C66 123.5(11) . . ?
C64 C1A N10 101.2(16) . . ?
C64 C1A H1A 129.4 . . ?
N10 C1A H1A 129.4 . . ?

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 C2 C3 C4 -128.9(7) . . . . ?
C1 C2 C3 C28 55.5(9) . . . . ?
C1 C25 O1 C52 97.9(7) . . . . ?
C2 C1 C24 C23 174.0(7) . . . . ?
C2 C1 C25 C21 -170.7(6) . . . . ?
C2 C1 C25 O1 5.3(9) . . . . ?
C2 C3 C4 C5 -176.7(6) . . . . ?
C2 C3 C28 C7 176.7(6) . . . . ?
C2 C3 C28 O4 -8.6(9) . . . . ?
C3 C4 C5 C6 0.1(11) . . . . ?
C3 C28 O4 C63 93.7(8) . . . . ?
C4 C3 C28 C7 1.2(10) . . . . ?
C4 C3 C28 O4 175.9(6) . . . . ?
C4 C5 C6 C7 0.9(12) . . . . ?
C5 C6 C7 C8 -174.1(7) . . . . ?
C5 C6 C7 C28 -0.8(11) . . . . ?
C6 C7 C8 C9 124.4(8) . . . . ?
C6 C7 C28 C3 -0.2(10) . . . . ?
C6 C7 C28 O4 -175.1(6) . . . . ?
C7 C8 C9 C10 117.4(9) . . . . ?
C7 C8 C9 C27 -62.4(11) . . . . ?
C7 C28 O4 C63 -91.3(8) . . . . ?
C8 C7 C28 C3 172.8(7) . . . . ?
C8 C7 C28 O4 -2.0(9) . . . . ?
C8 C9 C10 C11 -173.1(8) . . . . ?
C8 C9 C27 C13 171.1(7) . . . . ?
C8 C9 C27 O3 -3.7(10) . . . . ?
C9 C10 C11 C12 -3.3(13) . . . . ?
C9 C27 O3 C29 -87.0(7) . . . . ?
C10 C9 C27 C13 -8.6(11) . . . . ?
C10 C9 C27 O3 176.5(6) . . . . ?
C10 C11 C12 C13 1.0(13) . . . . ?
C11 C12 C13 C14 178.6(7) . . . . ?
C11 C12 C13 C27 -2.5(11) . . . . ?
C12 C13 C14 C15 -118.6(7) . . . . ?
C12 C13 C27 C9 6.6(10) . . . . ?
C12 C13 C27 O3 -178.9(6) . . . . ?
C13 C14 C15 C16 -113.2(7) . . . . ?
C13 C14 C15 C26 62.6(9) . . . . ?
C13 C27 O3 C29 98.1(7) . . . . ?
C14 C13 C27 C9 -174.5(7) . . . . ?
C14 C13 C27 O3 0.0(10) . . . . ?
C14 C15 C16 C17 179.5(7) . . . . ?
C14 C15 C26 C19 -175.0(6) . . . . ?
C14 C15 C26 O2 6.5(10) . . . . ?
C15 C16 C17 C18 -8.1(11) . . . . ?
C15 C26 O2 C53 92.4(8) . . . . ?
C16 C15 C26 C19 1.0(10) . . . . ?
C16 C15 C26 O2 -177.5(6) . . . . ?
C16 C17 C18 C19 8.0(11) . . . . ?
C17 C18 C19 C20 179.6(6) . . . . ?
C17 C18 C19 C26 -3.5(10) . . . . ?
C18 C19 C20 C21 113.3(7) . . . . ?
C18 C19 C26 C15 -1.1(10) . . . . ?
C18 C19 C26 O2 177.5(6) . . . . ?
C19 C20 C21 C22 120.2(7) . . . . ?
C19 C20 C21 C25 -61.1(8) . . . . ?
C19 C26 O2 C53 -86.2(8) . . . . ?
C20 C19 C26 C15 175.8(6) . . . . ?
C20 C19 C26 O2 -5.7(9) . . . . ?
C20 C21 C22 C23 -179.4(7) . . . . ?
C20 C21 C25 C1 175.0(6) . . . . ?
C20 C21 C25 O1 -1.0(9) . . . . ?
C21 C22 C23 C24 1.1(12) . . . . ?
C21 C25 O1 C52 -85.8(7) . . . . ?
C22 C21 C25 C1 -6.2(9) . . . . ?
C22 C21 C25 O1 177.8(6) . . . . ?
C22 C23 C24 C1 0.0(11) . . . . ?
C24 C1 C2 C3 -116.2(8) . . . . ?
C24 C1 C25 C21 7.3(10) . . . . ?
C24 C1 C25 O1 -176.6(6) . . . . ?
C25 C1 C2 C3 61.7(9) . . . . ?
C25 C1 C24 C23 -4.0(10) . . . . ?
C25 C21 C22 C23 1.8(10) . . . . ?
C26 C15 C16 C17 3.6(10) . . . . ?
C26 C19 C20 C21 -63.4(8) . . . . ?
C27 C9 C10 C11 6.7(11) . . . . ?
C27 C13 C14 C15 62.6(8) . . . . ?
C28 C3 C4 C5 -1.1(9) . . . . ?
C28 C7 C8 C9 -48.6(10) . . . . ?
C29 C30 N2 C31 -178.4(6) . . . . ?
C30 C29 O3 C27 164.7(6) . . . . ?
C31 C32 C33 C34 88.1(9) . . . . ?
C31 C32 C33 C40 -81.8(8) . . . . ?
C32 C31 N2 C30 -72.1(9) . . . . ?
C32 C33 C34 C35 9.9(12) . . . . ?
C32 C33 C34 C39 -174.2(6) . . . . ?
C32 C33 C40 C41 -6.3(11) . . . . ?
C32 C33 C40 N3 174.8(6) . . . . ?
C33 C34 C35 C36 177.6(8) . . . . ?
C33 C34 C39 C38 -179.0(6) . . . . ?
C33 C34 C39 N3 1.2(7) . . . . ?
C33 C40 C41 C48 112.3(8) . . . . ?
C33 C40 C41 N4 -63.5(9) . . . . ?
C33 C40 N3 C39 -2.6(7) . . . . ?
C34 C33 C40 C41 -177.8(6) . . . . ?
C34 C33 C40 N3 3.3(7) . . . . ?
C34 C35 C36 C37 0.1(11) . . . . ?
C34 C39 N3 C40 0.8(7) . . . . ?
C35 C34 C39 C38 -2.2(10) . . . . ?
C35 C34 C39 N3 178.0(5) . . . . ?
C35 C36 C37 C38 -2.2(12) . . . . ?
C36 C37 C38 C39 2.0(11) . . . . ?
C37 C38 C39 C34 0.3(10) . . . . ?
C37 C38 C39 N3 -180.0(7) . . . . ?
C38 C39 N3 C40 -178.9(7) . . . . ?
C39 C34 C35 C36 1.9(10) . . . . ?
C40 C33 C34 C35 -178.7(7) . . . . ?
C40 C33 C34 C39 -2.8(7) . . . . ?
C40 C41 C48 C47 -175.6(6) . . . . ?
C40 C41 C48 C49 -1.2(11) . . . . ?
C40 C41 N4 C42 177.2(6) . . . . ?
C41 C40 N3 C39 178.4(5) . . . . ?
C41 C48 C49 C50 -111.1(8) . . . . ?
C42 C43 C44 C45 4.7(13) . . . . ?
C42 C47 C48 C41 -1.5(7) . . . . ?
C42 C47 C48 C49 -175.6(7) . . . . ?
C43 C42 C47 C46 1.9(10) . . . . ?
C43 C42 C47 C48 -176.7(7) . . . . ?
C43 C42 N4 C41 176.9(7) . . . . ?
C43 C44 C45 C46 -4.1(12) . . . . ?
C44 C45 C46 C47 2.1(11) . . . . ?
C45 C46 C47 C42 -1.2(10) . . . . ?
C45 C46 C47 C48 177.1(7) . . . . ?
C46 C47 C48 C41 -179.9(7) . . . . ?
C46 C47 C48 C49 6.0(12) . . . . ?
C47 C42 C43 C44 -3.8(12) . . . . ?
C47 C42 N4 C41 -1.6(7) . . . . ?
C47 C48 C49 C50 61.9(10) . . . . ?
C48 C41 N4 C42 0.6(7) . . . . ?
C48 C49 C50 N1 173.8(6) . . . . ?
C49 C50 N1 C51 71.1(9) . . . . ?
C51 C52 O1 C25 -173.5(5) . . . . ?
C52 C51 N1 C50 -174.2(6) . . . . ?
C53 C54 C551 N7 176.5(10) . . . . ?
C53 C54 N51 N61 -178.6(14) . . . . ?
C53 C54 C552 N7 169.5(9) . . . . ?
C53 C54 N52 N62 -171.2(9) . . . . ?
C54 C53 O2 C26 -166.3(6) . . . . ?
C54 C551 N7 C56 -179.0(10) . . . . ?
C54 C551 N7 N61 3.2(16) . . . . ?
C54 N51 N61 N7 2(2) . . . . ?
C54 C552 N7 C56 -172.4(9) . . . . ?
C54 C552 N7 N62 1.5(12) . . . . ?
C54 N52 N62 N7 0.8(13) . . . . ?
C56 C57 C58 C59 173.0(14) . . . . ?
C56 C57 C62 C61 -171.1(13) . . . . ?
C57 C56 N7 C551 63(2) . . . . ?
C57 C56 N7 N61 -119(2) . . . . ?
C57 C56 N7 C552 81.6(15) . . . . ?
C57 C56 N7 N62 -91.9(16) . . . . ?
C57 C58 C59 C60 7(2) . . . . ?
C58 C57 C62 C61 17(2) . . . . ?
C58 C59 C60 C61 1(2) . . . . ?
C59 C60 C61 C62 0(2) . . . . ?
C60 C61 C62 C57 -9(2) . . . . ?
C62 C57 C58 C59 -15(2) . . . . ?
C63 C64 C651 N10 -177.3(10) . . . . ?
C63 C64 N81 N91 173.1(11) . . . . ?
C63 C64 N82 N92 -178.7(14) . . . . ?
C63 C64 C1A N10 179.0(11) . . . . ?
C64 C63 O4 C28 -178.0(7) . . . . ?
C64 C651 N10 C66 176.0(9) . . . . ?
C64 C651 N10 N91 5.5(15) . . . . ?
C64 N81 N91 N10 6.3(15) . . . . ?
C64 N82 N92 N10 0.3(19) . . . . ?
C66 C67 C68 C69 -171.4(8) . . . . ?
C66 C67 C72 C71 173.6(9) . . . . ?
C66 N10 C1A C64 -178.3(12) . . . . ?
C67 C66 N10 C651 141.8(10) . . . . ?
C67 C66 N10 N91 -48.6(15) . . . . ?
C67 C66 N10 N92 -22(3) . . . . ?
C67 C66 N10 C1A 153.3(19) . . . . ?
C67 C68 C69 C70 -6.0(11) . . . . ?
C68 C67 C72 C71 3.6(16) . . . . ?
C68 C69 C70 C71 10.2(11) . . . . ?
C69 C70 C71 C72 -7.0(12) . . . . ?
C70 C71 C72 C67 0.2(13) . . . . ?
C72 C67 C68 C69 -0.2(15) . . . . ?
O2 C53 C54 C551 121.5(18) . . . . ?
O2 C53 C54 N51 -61(2) . . . . ?
O2 C53 C54 C552 103.4(14) . . . . ?
O2 C53 C54 N52 -86.7(15) . . . . ?
O3 C29 C30 O6 -163.4(6) . . . . ?
O3 C29 C30 N2 11.7(9) . . . . ?
O4 C63 C64 C651 -3.1(15) . . . . ?
O4 C63 C64 N81 -178.5(12) . . . . ?
O4 C63 C64 N82 160(2) . . . . ?
O4 C63 C64 C1A -16(2) . . . . ?
O5 C51 C52 O1 -178.2(6) . . . . ?
O5 C51 N1 C50 8.8(12) . . . . ?
O6 C30 N2 C31 -3.6(11) . . . . ?
N1 C51 C52 O1 4.6(9) . . . . ?
N2 C31 C32 C33 -54.5(9) . . . . ?
N3 C40 C41 C48 -69.0(9) . . . . ?
N3 C40 C41 N4 115.2(7) . . . . ?
N4 C41 C48 C47 0.5(7) . . . . ?
N4 C41 C48 C49 175.0(6) . . . . ?
N4 C42 C43 C44 177.9(8) . . . . ?
N4 C42 C47 C46 -179.4(6) . . . . ?
N4 C42 C47 C48 2.0(8) . . . . ?
C551 C54 N51 N61 0(2) . . . . ?
N51 C54 C551 N7 -1.6(15) . . . . ?
N51 N61 N7 C56 178.5(13) . . . . ?
N51 N61 N7 C551 -3.5(19) . . . . ?
C552 C54 N52 N62 0.2(13) . . . . ?
N52 C54 C552 N7 -1.0(12) . . . . ?
N52 N62 N7 C56 173.0(9) . . . . ?
N52 N62 N7 C552 -1.5(13) . . . . ?
N7 C56 C57 C58 83.9(15) . . . . ?
N7 C56 C57 C62 -87.6(16) . . . . ?
C651 C64 N81 N91 -3.1(15) . . . . ?
N81 C64 C651 N10 -1.5(14) . . . . ?
N81 N91 N10 C66 -178.2(10) . . . . ?
N81 N91 N10 C651 -7.6(15) . . . . ?
N82 C64 C1A N10 2.9(18) . . . . ?
N82 N92 N10 C66 177.2(14) . . . . ?
N82 N92 N10 C1A 2(2) . . . . ?
N92 N10 C1A C64 -2.8(19) . . . . ?
N10 C66 C67 C68 -100.6(9) . . . . ?
N10 C66 C67 C72 88.1(11) . . . . ?
C1A C64 N82 N92 -2(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.894 0.000 -0.899 1448.5 575.1 ?
2 -0.605 0.500 -0.288 1448.5 575.1 ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CDCl3'
####################################################################### 
# 
# 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_z_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1866294'
loop_
_audit_author_name
_audit_author_address
'Stanislav Bezzubov'
;Kurnakov Institute of General and Inorganic Chemistry of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2018-09-06 deposited with the CCDC.	2019-08-13 downloaded from the CCDC.
;
_audit_creation_date             2018-04-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C76 H68 N8 O8'
_chemical_formula_sum            'C76 H68 N8 O8'
_chemical_formula_weight         1222.19
_chemical_melting_point          >573
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   30.104(3)
_cell_length_b                   23.487(2)
_cell_length_c                   26.090(4)
_cell_angle_alpha                90
_cell_angle_beta                 121.5570(10)
_cell_angle_gamma                90
_cell_volume                     15720(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9914
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.476
_cell_measurement_theta_min      2.201
_shelx_estimated_absorpt_T_max   0.990
_shelx_estimated_absorpt_T_min   0.980
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_T_max  0.8620
_exptl_absorpt_correction_T_min  0.7160
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0743 before and 0.0537 after correction.
The Ratio of minimum to maximum transmission is 0.8306.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.033
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       nugget
_exptl_crystal_F_000             5155
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0794
_diffrn_reflns_av_unetI/netI     0.0790
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            63317
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.175
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX II'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9096
_reflns_number_total             15461
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.60A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.60A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.834
_refine_diff_density_min         -0.598
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     762
_refine_ls_number_reflns         15461
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.2181
_refine_ls_R_factor_gt           0.1640
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0857P)²+249.6758P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3643
_refine_ls_wR_factor_ref         0.3949
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
2. Restrained distances
 N8AB-C1R
 1.35 with sigma of 0.02
 C2N-C2M
 1.38 with sigma of 0.02
 C2E-N4AA
 1.36 with sigma of 0.02
 C1Z-C24
 1.38 with sigma of 0.02
 C24-C1Z
 1.38 with sigma of 0.02
3. Restrained planarity
 C1X, C1Y, C1Z, C24, C25, C29
 with sigma of 0.1
 C1C, C1J, C1I, C1H, C1G, C1F, C1E, C1D, N6BB
 with sigma of 0.1
 C32, C39, N6BA, C38, C37, C36, C35, C34, C33
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(N6BB) = Uanis(N6BA)
Uanis(C34) = Uanis(C1H)
Uanis(C1G) = Uanis(C35)
Uanis(N0AA) = Uanis(N1A)
Uanis(N8AB) = Uanis(N8AA)
Uanis(O8AA) = Uanis(O8AB)
Uanis(C2E) = Uanis(C1T)
Uanis(C2I) = Uanis(C2O) = Uanis(C2N) = Uanis(C2M) = Uanis(C2L) = Uanis(C2K)
Uanis(C2Q) = Uanis(C2P) = Uanis(C2U) = Uanis(C2T) = Uanis(C2S) = Uanis(C2R) =
Uanis(C3A) = Uanis(C29A) = Uanis(N1A)
Uanis(C32) = Uanis(C39) = Uanis(N6BA) = Uanis(C38) = Uanis(C37) = Uanis(C36) =
Uanis(C35) = Uanis(C34) = Uanis(C33)
Uiso(C31) = Uiso(N5BA) = Uiso(C2Z) = Uiso(C2Y) = Uiso(C2X) = Uiso(C2W) =
Uiso(C2V) = Uiso(C30)
Uanis(C1J) = Uanis(C1C) = Uanis(N6BB) = Uanis(C1D) = Uanis(C1E) = Uanis(C1F) =
Uanis(C1G) = Uanis(C1H) = Uanis(C1I)
Uanis(C1A) = Uanis(N5BB) = Uanis(C5) = Uanis(C4) = Uanis(C2) = Uanis(C1) =
Uanis(C3) = Uanis(C6)
Uanis(C1L) = Uanis(C1AA) = Uanis(N0AA) = Uanis(C0AA) = Uanis(C1Q) = Uanis(C1P)
= Uanis(C1O) = Uanis(C1N) = Uanis(C1M)
Uanis(C1W) = Uanis(C1X) = Uanis(C1Y) = Uanis(C1Z) = Uanis(C24) = Uanis(C25) =
Uanis(C29) = Uanis(N8AB) = Uanis(C1R)
Uanis(C1U) = Uanis(C2F)
Uanis(N4AA) = Uanis(N4AB)
Uanis(C2C) = Uanis(C0)
Uanis(C1T) = Uanis(O8AB)
Uanis(C2E) = Uanis(O8AA)
Uanis(C2H) = Uanis(C1W)
Uanis(C1U) = Uanis(C1V)
Uanis(C1S) = Uanis(C1T) = Uanis(C2D) = Uanis(C2E) = Uanis(O8AB) = Uanis(O8AA) =
Uanis(N4AB) = Uanis(N4AA)
Uanis(C51B) = Uanis(C51A)
Uanis(N4AA) = Uanis(C2F)
Uanis(C3B) = Uanis(C4B) = Uanis(C2B)
5. Others
 Sof(N8AB)=Sof(H8AB)=Sof(N8AA)=Sof(H8AA)=FVAR(1)
 Fixed Sof: O6B(0.5) N5BB(0.5) H5BB(0.5) N6BB(0.5) H6BB(0.5) C3(0.5) C1(0.5)
 H1(0.5) C2(0.5) H2(0.5) C4(0.5) H4(0.5) C5(0.5) H5(0.5) C6(0.5) C1A(0.5)
 C1C(0.5) C1D(0.5) C1E(0.5) H1E(0.5) C1F(0.5) H1F(0.5) C1G(0.5) H1G(0.5)
 C1H(0.5) H1H(0.5) C1I(0.5) C1J(0.5) C1K(0.5) H1KA(0.5) H1KB(0.5) C51B(0.5)
 H52C(0.5) H52D(0.5) H52A(0.5) H52B(0.5) H56C(0.5) H56D(0.5) H56A(0.5)
 H56B(0.5) C1L(0.5) C1M(0.5) C1N(0.5) H1N(0.5) C1O(0.5) H1O(0.5) C1P(0.5)
 H1P(0.5) C1Q(0.5) H1Q(0.5) C1R(0.5) C1S(0.5) H1SA(0.5) H1SB(0.5) C1T(0.5)
 O8AB(0.5) N4AB(0.5) H4AB(0.5) C1U(0.5) H1UA(0.5) H1UB(0.5) C1V(0.5) H1VA(0.5)
 H1VB(0.5) C1W(0.5) C1X(0.5) C1Y(0.5) H1Y(0.5) C1Z(0.5) H1Z(0.5) C24(0.5)
 H24(0.5) C25(0.5) H25(0.5) C29(0.5) N2AB(0.5) H2AB(0.5) N0AA(0.5) H0AA(0.5)
 C0AA(0.5) C1AA(0.5) C0(0.5) H0A(0.5) H0B(0.5) C2A(0.5) H2AA(0.5) H2AC(0.5)
 C2C(0.5) H2CA(0.5) H2CB(0.5) C2D(0.5) H2DA(0.5) H2DB(0.5) C2E(0.5) N4AA(0.5)
 H4AA(0.5) O8AA(0.5) C2F(0.5) H2FA(0.5) H2FB(0.5) C2G(0.5) H2GA(0.5) H2GB(0.5)
 C2H(0.5) C2I(0.5) C2J(0.5) C2K(0.5) C2L(0.5) H2L(0.5) C2M(0.5) H2M(0.5)
 C2N(0.5) H2N(0.5) C2O(0.5) H2O(0.5) C2P(0.5) H2P(0.5) C2Q(0.5) H2Q(0.5)
 C2R(0.5) H2R(0.5) C2S(0.5) H2S(0.5) C2T(0.5) C2U(0.5) N1A(0.5) H1A(0.5)
 C2V(0.5) H2V(0.5) C2W(0.5) H2W(0.5) C2X(0.5) H2X(0.5) C2Y(0.5) H2Y(0.5)
 C2Z(0.5) C30(0.5) C31(0.5) N5BA(0.5) H5BA(0.5) C32(0.5) C33(0.5) C34(0.5)
 H34(0.5) C35(0.5) H35(0.5) C36(0.5) H36(0.5) C37(0.5) H37(0.5) C38(0.5)
 N6BA(0.5) H6BD(0.5) C39(0.5) N2AA(0.5) H2AD(0.5) C51A(0.5) O6A(0.5) C3A(0.5)
 C29A(0.5)
6.a Riding coordinates:
 N2AB(H2AB)
6.b Secondary CH2 refined with riding coordinates:
 C6B(H6BA,H6BC), C12(H12A,H12B), C18(H18A,H18B), C24B(H24A,H24B), C29B(H29A,
 H29B), C31B(H31A,H31B), C32B(H32A,H32B), C1K(H1KA,H1KB), C52(H52C,H52D),
 C52(H52A,H52B), C53(H53A,H53B), C55B(H55A,H55B), C56B(H56C,H56D), C56B(H56A,
 H56B), C1S(H1SA,H1SB), C1U(H1UA,H1UB), C1V(H1VA,H1VB), C0(H0A,H0B), C2A(H2AA,
 H2AC), C2C(H2CA,H2CB), C2D(H2DA,H2DB), C2F(H2FA,H2FB), C2G(H2GA,H2GB)
6.c Aromatic/amide H refined with riding coordinates:
 N1B(H1B), N3(H3), N5BB(H5BB), N6BB(H6BB), C2B(H2B), C3B(H3B), C4B(H4B),
 C8(H8), C9(H9), C10(H10), C14(H14), C15(H15), C16(H16), C20(H20), C21(H21),
 C22(H22), C1(H1), C2(H2), C4(H4), C5(H5), C1E(H1E), C1F(H1F), C1G(H1G),
 C1H(H1H), C1N(H1N), C1O(H1O), C1P(H1P), C1Q(H1Q), N4AB(H4AB), C1Y(H1Y),
 C1Z(H1Z), C24(H24), C25(H25), N8AB(H8AB), N0AA(H0AA), N4AA(H4AA), N8AA(H8AA),
 C2L(H2L), C2M(H2M), C2N(H2N), C2O(H2O), C2P(H2P), C2Q(H2Q), C2R(H2R), C2S(H2S),
  N1A(H1A), C2V(H2V), C2W(H2W), C2X(H2X), C2Y(H2Y), N5BA(H5BA), C34(H34),
 C35(H35), C36(H36), C37(H37), N6BA(H6BD), N2AA(H2AD)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1B O 0.13511(19) 0.3037(2) 0.7474(2) 0.0545(14) Uani 1 1 d . . . . .
O2 O 0.02862(18) 0.15818(19) 0.62566(19) 0.0422(11) Uani 1 1 d . . . . .
O3 O 0.00322(18) 0.3091(2) 0.51182(18) 0.0458(12) Uani 1 1 d . . . . .
O4 O 0.17131(19) 0.2553(2) 0.5999(3) 0.0623(16) Uani 1 1 d . . . . .
O5B O 0.1489(3) 0.3797(3) 0.8731(2) 0.086(2) Uani 1 1 d . . . . .
O6B O -0.0877(13) 0.4183(11) 0.4510(12) 0.051(5) Uani 0.5 1 d . . P A 2
O7 O 0.0088(2) 0.0087(2) 0.6191(3) 0.0651(16) Uani 1 1 d . . . . .
N1B N 0.0988(3) 0.3950(3) 0.7721(3) 0.064(2) Uani 1 1 d . . . . .
H1B H 0.0908 0.3835 0.7362 0.076 Uiso 1 1 calc R . . . .
N3 N 0.0678(2) 0.0659(3) 0.6163(3) 0.0514(16) Uani 1 1 d . . . . .
H3 H 0.0774 0.1014 0.6165 0.062 Uiso 1 1 calc R . . . .
N5BB N 0.1219(6) 0.5525(5) 0.6868(6) 0.0407(15) Uani 0.5 1 d . . P A 2
H5BB H 0.1117 0.5706 0.6529 0.049 Uiso 0.5 1 calc R . P A 2
N6BB N 0.0194(6) 0.6113(9) 0.6874(9) 0.0533(10) Uani 0.5 1 d . . P A 2
H6BB H 0.0383 0.6350 0.7172 0.064 Uiso 0.5 1 calc R . P A 2
C1B C 0.1909(3) 0.2488(3) 0.7271(4) 0.063(2) Uani 1 1 d . . . . .
C2B C 0.2090(3) 0.1948(4) 0.7232(4) 0.0759(17) Uani 1 1 d . . . . .
H2B H 0.2364 0.1916 0.7154 0.091 Uiso 1 1 calc R . . . .
C3B C 0.1870(3) 0.1460(4) 0.7307(4) 0.0759(17) Uani 1 1 d . . . . .
H3B H 0.2020 0.1100 0.7323 0.091 Uiso 1 1 calc R . . . .
C4B C 0.1453(3) 0.1489(4) 0.7356(4) 0.0759(17) Uani 1 1 d . . . . .
H4B H 0.1286 0.1147 0.7361 0.091 Uiso 1 1 calc R . . . .
C5B C 0.1255(3) 0.2017(3) 0.7401(3) 0.057(2) Uani 1 1 d . . . . .
C6B C 0.0763(4) 0.2072(4) 0.7431(3) 0.067(3) Uani 1 1 d . . . . .
H6BA H 0.0659 0.1689 0.7489 0.081 Uiso 1 1 calc R . . . .
H6BC H 0.0845 0.2305 0.7786 0.081 Uiso 1 1 calc R . . . .
C7 C 0.0315(3) 0.2336(3) 0.6885(3) 0.053(2) Uani 1 1 d . . . . .
C8 C 0.0103(4) 0.2859(4) 0.6929(4) 0.072(3) Uani 1 1 d . . . . .
H8 H 0.0244 0.3032 0.7312 0.087 Uiso 1 1 calc R . . . .
C9 C -0.0312(4) 0.3128(4) 0.6422(5) 0.071(3) Uani 1 1 d . . . . .
H9 H -0.0450 0.3482 0.6452 0.085 Uiso 1 1 calc R . . . .
C10 C -0.0502(3) 0.2861(4) 0.5898(4) 0.066(3) Uani 1 1 d . . . . .
H10 H -0.0793 0.3028 0.5555 0.079 Uiso 1 1 calc R . . . .
C11 C -0.0308(3) 0.2362(3) 0.5815(3) 0.0449(17) Uani 1 1 d . . . . .
C12 C -0.0505(3) 0.2125(3) 0.5193(3) 0.0479(18) Uani 1 1 d . . . . .
H12A H -0.0648 0.1739 0.5166 0.058 Uiso 1 1 calc R . . . .
H12B H -0.0792 0.2369 0.4893 0.058 Uiso 1 1 calc R . . . .
C13 C -0.0088(3) 0.2090(3) 0.5038(3) 0.0448(17) Uani 1 1 d . . . . .
C14 C 0.0047(3) 0.1556(3) 0.4918(3) 0.0490(18) Uani 1 1 d . . . . .
H14 H -0.0136 0.1225 0.4914 0.059 Uiso 1 1 calc R . . . .
C15 C 0.0444(3) 0.1510(3) 0.4806(4) 0.057(2) Uani 1 1 d . . . . .
H15 H 0.0540 0.1146 0.4735 0.069 Uiso 1 1 calc R . . . .
C16 C 0.0707(3) 0.1999(3) 0.4799(3) 0.057(2) Uani 1 1 d . . . . .
H16 H 0.0981 0.1960 0.4721 0.068 Uiso 1 1 calc R . . . .
C17 C 0.0584(3) 0.2526(3) 0.4899(3) 0.0467(18) Uani 1 1 d . . . . .
C18 C 0.0878(4) 0.3040(3) 0.4929(4) 0.060(2) Uani 1 1 d . . . . .
H18A H 0.0633 0.3308 0.4614 0.072 Uiso 1 1 calc R . . . .
H18B H 0.1140 0.2929 0.4827 0.072 Uiso 1 1 calc R . . . .
C19 C 0.1159(3) 0.3358(3) 0.5524(3) 0.0467(17) Uani 1 1 d . . . . .
C20 C 0.1006(3) 0.3892(3) 0.5580(3) 0.0523(19) Uani 1 1 d . . . . .
H20 H 0.0743 0.4080 0.5229 0.063 Uiso 1 1 calc R . . . .
C21 C 0.1217(3) 0.4165(3) 0.6122(3) 0.0488(18) Uani 1 1 d . . . . .
H21 H 0.1114 0.4542 0.6144 0.059 Uiso 1 1 calc R . . . .
C22 C 0.1586(3) 0.3879(3) 0.6643(4) 0.055(2) Uani 1 1 d . . . . .
H22 H 0.1722 0.4060 0.7021 0.066 Uiso 1 1 calc R . . . .
C23 C 0.1760(3) 0.3330(3) 0.6622(4) 0.0498(19) Uani 1 1 d . . . . .
C24B C 0.2138(3) 0.3020(3) 0.7173(4) 0.062(2) Uani 1 1 d . . . . .
H24A H 0.2259 0.3276 0.7524 0.075 Uiso 1 1 calc R . . . .
H24B H 0.2444 0.2915 0.7148 0.075 Uiso 1 1 calc R . . . .
C25B C 0.1510(3) 0.2504(3) 0.7375(3) 0.051(2) Uani 1 1 d . . . . .
C26 C 0.0085(3) 0.2101(3) 0.6324(3) 0.0384(15) Uani 1 1 d . . . . .
C27 C 0.0174(3) 0.2565(3) 0.5015(3) 0.0385(16) Uani 1 1 d . . . . .
C28 C 0.1542(3) 0.3097(3) 0.6043(4) 0.0500(19) Uani 1 1 d . . . . .
C29B C 0.1622(3) 0.3190(3) 0.8100(3) 0.066(3) Uani 1 1 d . . . . .
H29A H 0.1985 0.3296 0.8232 0.079 Uiso 1 1 calc R . . . .
H29B H 0.1636 0.2854 0.8338 0.079 Uiso 1 1 calc R . . . .
C30B C 0.1374(4) 0.3666(3) 0.8223(4) 0.071(3) Uani 1 1 d . . . . .
C31B C 0.0714(4) 0.4429(4) 0.7772(5) 0.088(3) Uani 1 1 d . . . . .
H31A H 0.0603 0.4331 0.8058 0.105 Uiso 1 1 calc R . . . .
H31B H 0.0395 0.4500 0.7375 0.105 Uiso 1 1 calc R . . . .
C32B C 0.1038(5) 0.4979(4) 0.7986(5) 0.090(3) Uani 1 1 d . . . . .
H32A H 0.0823 0.5290 0.8002 0.108 Uiso 1 1 calc R . . . .
H32B H 0.1341 0.4921 0.8398 0.108 Uiso 1 1 calc R . . . .
C33B C 0.1228(4) 0.5153(3) 0.7582(4) 0.064(2) Uani 1 1 d . . . . .
C3 C 0.1665(7) 0.5056(6) 0.7711(7) 0.0407(15) Uani 0.5 1 d . . P A 2
C1 C 0.2104(6) 0.4759(6) 0.8161(7) 0.0407(15) Uani 0.5 1 d . . P A 2
H1 H 0.2103 0.4589 0.8491 0.049 Uiso 0.5 1 calc R . P A 2
C2 C 0.2548(7) 0.4722(6) 0.8103(7) 0.0407(15) Uani 0.5 1 d . . P A 2
H2 H 0.2851 0.4537 0.8413 0.049 Uiso 0.5 1 calc R . P A 2
C4 C 0.2562(6) 0.4942(6) 0.7620(7) 0.0407(15) Uani 0.5 1 d . . P A 2
H4 H 0.2853 0.4872 0.7580 0.049 Uiso 0.5 1 calc R . P A 2
C5 C 0.2148(7) 0.5265(6) 0.7196(7) 0.0407(15) Uani 0.5 1 d . . P A 2
H5 H 0.2166 0.5461 0.6890 0.049 Uiso 0.5 1 calc R . P A 2
C6 C 0.1702(7) 0.5294(7) 0.7230(8) 0.0407(15) Uani 0.5 1 d . . P A 2
C1A C 0.0920(7) 0.5435(7) 0.7111(7) 0.0407(15) Uani 0.5 1 d . . P A 2
C1C C 0.0393(10) 0.5619(9) 0.6652(8) 0.0533(10) Uani 0.5 1 d . . P A 2
C1D C -0.0319(8) 0.6102(10) 0.6522(9) 0.0533(10) Uani 0.5 1 d . . P A 2
C1E C -0.0680(7) 0.6497(8) 0.6528(8) 0.0533(10) Uani 0.5 1 d . . P A 2
H1E H -0.0567 0.6812 0.6796 0.064 Uiso 0.5 1 calc R . P A 2
C1F C -0.1227(7) 0.6385(9) 0.6102(8) 0.0533(10) Uani 0.5 1 d . . P A 2
H1F H -0.1485 0.6606 0.6117 0.064 Uiso 0.5 1 calc R . P A 2
C1G C -0.1371(8) 0.5981(7) 0.5695(7) 0.0533(10) Uani 0.5 1 d . . P A 2
H1G H -0.1732 0.5915 0.5426 0.064 Uiso 0.5 1 calc R . P A 2
C1H C -0.1028(7) 0.5660(7) 0.5644(7) 0.0533(10) Uani 0.5 1 d . . P A 2
H1H H -0.1153 0.5407 0.5313 0.064 Uiso 0.5 1 calc R . P A 2
C1I C -0.0479(8) 0.5687(7) 0.6075(7) 0.0533(10) Uani 0.5 1 d . . P A 2
C1J C -0.0017(7) 0.5382(7) 0.6168(7) 0.0533(10) Uani 0.5 1 d . . P A 2
C1K C -0.0156(6) 0.4749(6) 0.5521(6) 0.037(3) Uiso 0.5 1 d . . P A 1
H1KA H -0.0500 0.4927 0.5249 0.045 Uiso 0.5 1 calc R . P A 1
H1KB H 0.0114 0.4985 0.5516 0.045 Uiso 0.5 1 calc R . P A 1
C51B C -0.054(2) 0.390(2) 0.485(2) 0.041(6) Uani 0.5 1 d . . P A 2
C52 C -0.0378(3) 0.3376(3) 0.4599(3) 0.058(2) Uani 1 1 d . . . . .
H52C H -0.0679 0.3118 0.4366 0.069 Uiso 0.5 1 calc R . P A 2
H52D H -0.0254 0.3508 0.4334 0.069 Uiso 0.5 1 calc R . P A 2
H52A H -0.0706 0.3158 0.4439 0.069 Uiso 0.5 1 calc R . P A 1
H52B H -0.0291 0.3391 0.4282 0.069 Uiso 0.5 1 calc R . P A 1
C53 C -0.0004(3) 0.1087(3) 0.6242(3) 0.0511(19) Uani 1 1 d . . . . .
H53A H -0.0366 0.1109 0.5894 0.061 Uiso 1 1 calc R . . . .
H53B H -0.0016 0.1069 0.6614 0.061 Uiso 1 1 calc R . . . .
C54 C 0.0262(3) 0.0561(3) 0.6193(3) 0.053(2) Uani 1 1 d . . . . .
C55B C 0.0989(3) 0.0195(3) 0.6125(4) 0.063(2) Uani 1 1 d . . . . .
H55A H 0.1017 -0.0120 0.6392 0.076 Uiso 1 1 calc R . . . .
H55B H 0.1346 0.0335 0.6268 0.076 Uiso 1 1 calc R . . . .
C56B C 0.0751(3) -0.0027(3) 0.5492(3) 0.0455(18) Uani 1 1 d . . . . .
H56C H 0.0623 0.0300 0.5212 0.055 Uiso 0.5 1 calc R . P B 2
H56D H 0.0445 -0.0264 0.5396 0.055 Uiso 0.5 1 calc R . P B 2
H56A H 0.0421 -0.0230 0.5368 0.055 Uiso 0.5 1 calc R . P C 1
H56B H 0.0674 0.0292 0.5209 0.055 Uiso 0.5 1 calc R . P C 1
C1L C 0.1117(12) -0.0381(12) 0.5375(10) 0.0466(17) Uani 0.5 1 d . . P D 2
C1M C 0.1360(8) -0.0942(11) 0.5668(11) 0.0466(17) Uani 0.5 1 d . . P D 2
C1N C 0.1309(6) -0.1302(8) 0.6039(8) 0.0466(17) Uani 0.5 1 d . . P D 2
H1N H 0.1062 -0.1224 0.6152 0.056 Uiso 0.5 1 calc R . P D 2
C1O C 0.1605(6) -0.1768(7) 0.6245(8) 0.0466(17) Uani 0.5 1 d . . P D 2
H1O H 0.1571 -0.2005 0.6519 0.056 Uiso 0.5 1 calc R . P D 2
C1P C 0.1953(6) -0.1923(8) 0.6087(8) 0.0466(17) Uani 0.5 1 d . . P D 2
H1P H 0.2143 -0.2269 0.6232 0.056 Uiso 0.5 1 calc R . P D 2
C1Q C 0.2030(6) -0.1559(6) 0.5697(7) 0.0466(17) Uani 0.5 1 d . . P D 2
H1Q H 0.2272 -0.1650 0.5580 0.056 Uiso 0.5 1 calc R . P D 2
C1R C 0.1338(13) 0.0296(15) 0.4716(12) 0.066(2) Uani 0.5 1 d D . P D 2
C1S C 0.2093(7) 0.2609(10) 0.5802(13) 0.081(3) Uani 0.5 1 d . . P D 2
H1SA H 0.2369 0.2887 0.6057 0.097 Uiso 0.5 1 calc R . P D 2
H1SB H 0.1916 0.2738 0.5378 0.097 Uiso 0.5 1 calc R . P D 2
C1T C 0.2323(8) 0.2026(10) 0.5866(12) 0.081(3) Uani 0.5 1 d . . P D 2
O8AB O 0.2796(5) 0.1992(6) 0.6029(8) 0.081(3) Uani 0.5 1 d . . P D 2
N4AB N 0.2105(15) 0.1563(18) 0.593(3) 0.081(3) Uani 0.5 1 d . . P D 2
H4AB H 0.1834 0.1597 0.5970 0.097 Uiso 0.5 1 calc R . P D 2
C1U C 0.2302(8) 0.1007(10) 0.5933(13) 0.081(3) Uani 0.5 1 d . . P D 2
H1UA H 0.2152 0.0740 0.6096 0.097 Uiso 0.5 1 calc R . P D 2
H1UB H 0.2683 0.1015 0.6221 0.097 Uiso 0.5 1 calc R . P D 2
C1V C 0.2209(8) 0.0760(10) 0.5352(12) 0.081(3) Uani 0.5 1 d . . P D 2
H1VA H 0.2342 0.0364 0.5443 0.097 Uiso 0.5 1 calc R . P D 2
H1VB H 0.2440 0.0971 0.5254 0.097 Uiso 0.5 1 calc R . P D 2
C1W C 0.1679(9) 0.0732(9) 0.4777(10) 0.066(2) Uani 0.5 1 d . . P D 2
C1X C 0.1448(10) 0.1086(9) 0.4368(10) 0.066(2) Uani 0.5 1 d . . P D 2
C1Y C 0.1603(9) 0.1597(8) 0.4212(10) 0.066(2) Uani 0.5 1 d . . P D 2
H1Y H 0.1949 0.1738 0.4446 0.080 Uiso 0.5 1 calc R . P D 2
C1Z C 0.1192(8) 0.1905(8) 0.3660(10) 0.066(2) Uani 0.5 1 d D . P D 2
H1Z H 0.1282 0.2248 0.3542 0.080 Uiso 0.5 1 calc R . P D 2
C24 C 0.0698(8) 0.1708(7) 0.3327(9) 0.066(2) Uani 0.5 1 d D . P D 2
H24 H 0.0457 0.1923 0.2983 0.080 Uiso 0.5 1 calc R . P D 2
C25 C 0.0514(8) 0.1211(8) 0.3452(10) 0.066(2) Uani 0.5 1 d . . P D 2
H25 H 0.0162 0.1090 0.3211 0.080 Uiso 0.5 1 calc R . P D 2
C29 C 0.0882(8) 0.0908(10) 0.3954(11) 0.066(2) Uani 0.5 1 d . . P D 2
N8AB N 0.0856(10) 0.0410(15) 0.4252(16) 0.066(2) Uani 0.526(9) 1 d D . P D 2
H8AB H 0.0573 0.0212 0.4149 0.080 Uiso 0.526(9) 1 calc R . P D 2
N2AB N -0.0248(6) 0.3967(7) 0.5453(6) 0.065(4) Uani 0.5 1 d . . P A 2
H2AB H 0.0093 0.3742 0.5658 0.077 Uiso 0.5 1 d R . P A 2
N0AA N 0.1720(5) -0.0636(5) 0.5147(6) 0.0466(17) Uani 0.5 1 d . . P D 2
H0AA H 0.1919 -0.0613 0.4993 0.056 Uiso 0.5 1 calc R . P D 2
C0AA C 0.1737(7) -0.1078(9) 0.5504(7) 0.0466(17) Uani 0.5 1 d . . P D 2
C1AA C 0.1347(7) -0.0225(8) 0.5059(7) 0.0466(17) Uani 0.5 1 d . . P D 2
C0 C -0.0335(8) 0.4424(6) 0.5765(7) 0.066(4) Uani 0.5 1 d . . P A 2
H0A H -0.0198 0.4319 0.6189 0.079 Uiso 0.5 1 calc R . P A 2
H0B H -0.0712 0.4507 0.5568 0.079 Uiso 0.5 1 calc R . P A 2
C2A C -0.0051(5) 0.4719(6) 0.6173(6) 0.040(3) Uiso 0.5 1 d . . P A 1
H2AA H 0.0283 0.4520 0.6439 0.048 Uiso 0.5 1 calc R . P A 1
H2AC H -0.0332 0.4502 0.6173 0.048 Uiso 0.5 1 calc R . P A 1
C2C C -0.0040(8) 0.4945(7) 0.5726(8) 0.066(4) Uani 0.5 1 d . . P A 2
H2CA H 0.0316 0.4834 0.5834 0.079 Uiso 0.5 1 calc R . P A 2
H2CB H -0.0226 0.5102 0.5313 0.079 Uiso 0.5 1 calc R . P A 2
C2D C 0.2214(7) 0.2549(10) 0.6025(14) 0.081(3) Uani 0.5 1 d . . P D 1
H2DA H 0.2161 0.2692 0.5640 0.097 Uiso 0.5 1 calc R . P D 1
H2DB H 0.2464 0.2804 0.6351 0.097 Uiso 0.5 1 calc R . P D 1
C2E C 0.2426(7) 0.1971(10) 0.6135(12) 0.081(3) Uani 0.5 1 d D . P D 1
N4AA N 0.2067(15) 0.1559(17) 0.598(3) 0.081(3) Uani 0.5 1 d D . P D 1
H4AA H 0.1733 0.1640 0.5800 0.097 Uiso 0.5 1 calc R . P D 1
O8AA O 0.2895(5) 0.1872(6) 0.6302(8) 0.081(3) Uani 0.5 1 d . . P D 1
C2F C 0.2261(8) 0.0941(10) 0.6147(13) 0.081(3) Uani 0.5 1 d . . P D 1
H2FA H 0.2599 0.0939 0.6534 0.097 Uiso 0.5 1 calc R . P D 1
H2FB H 0.2009 0.0719 0.6201 0.097 Uiso 0.5 1 calc R . P D 1
C2G C 0.2331(7) 0.0652(8) 0.5672(8) 0.060(5) Uani 0.5 1 d . . P D 1
H2GA H 0.2481 0.0267 0.5808 0.072 Uiso 0.5 1 calc R . P D 1
H2GB H 0.2569 0.0877 0.5597 0.072 Uiso 0.5 1 calc R . P D 1
C2H C 0.1779(9) 0.0610(8) 0.5082(10) 0.066(2) Uani 0.5 1 d . . P D 1
C2I C 0.1611(8) 0.1065(10) 0.4628(9) 0.059(2) Uani 0.5 1 d . . P D 1
C2J C 0.1379(8) 0.0232(9) 0.4901(7) 0.039(4) Uani 0.5 1 d . . P D 1
N8AA N 0.0956(10) 0.0389(15) 0.4300(16) 0.066(2) Uani 0.526(9) 1 d . . P D 1
H8AA H 0.0660 0.0206 0.4077 0.080 Uiso 0.526(9) 1 calc R . P D 1
C2K C 0.1106(8) 0.0870(9) 0.4151(9) 0.059(2) Uani 0.5 1 d . . P D 1
C2L C 0.0789(8) 0.1192(8) 0.3607(9) 0.059(2) Uani 0.5 1 d . . P D 1
H2L H 0.0442 0.1084 0.3312 0.071 Uiso 0.5 1 calc R . P D 1
C2M C 0.1029(7) 0.1673(8) 0.3547(8) 0.059(2) Uani 0.5 1 d D . P D 1
H2M H 0.0865 0.1889 0.3186 0.071 Uiso 0.5 1 calc R . P D 1
C2N C 0.1506(7) 0.1824(8) 0.4019(8) 0.059(2) Uani 0.5 1 d D . P D 1
H2N H 0.1646 0.2173 0.3982 0.071 Uiso 0.5 1 calc R . P D 1
C2O C 0.1807(8) 0.1520(7) 0.4547(9) 0.059(2) Uani 0.5 1 d . . P D 1
H2O H 0.2148 0.1644 0.4842 0.071 Uiso 0.5 1 calc R . P D 1
C2P C 0.1186(6) -0.1280(8) 0.6140(8) 0.0466(17) Uani 0.5 1 d . . P D 1
H2P H 0.0962 -0.1148 0.6269 0.056 Uiso 0.5 1 calc R . P D 1
C2Q C 0.1446(5) -0.1821(7) 0.6326(8) 0.0466(17) Uani 0.5 1 d . . P D 1
H2Q H 0.1345 -0.2073 0.6532 0.056 Uiso 0.5 1 calc R . P D 1
C2R C 0.1819(6) -0.1997(7) 0.6232(7) 0.0466(17) Uani 0.5 1 d . . P D 1
H2R H 0.1997 -0.2344 0.6408 0.056 Uiso 0.5 1 calc R . P D 1
C2S C 0.1955(6) -0.1672(7) 0.5871(8) 0.0466(17) Uani 0.5 1 d . . P D 1
H2S H 0.2206 -0.1798 0.5781 0.056 Uiso 0.5 1 calc R . P D 1
C2T C 0.1691(7) -0.1154(8) 0.5660(8) 0.0466(17) Uani 0.5 1 d . . P D 1
C2U C 0.1287(8) -0.0953(11) 0.5746(11) 0.0466(17) Uani 0.5 1 d . . P D 1
N1A N 0.1756(5) -0.0749(6) 0.5371(6) 0.0466(17) Uani 0.5 1 d . . P D 1
H1A H 0.1987 -0.0762 0.5262 0.056 Uiso 0.5 1 calc R . P D 1
C2V C 0.2220(7) 0.4713(7) 0.8045(7) 0.0400(19) Uiso 0.5 1 d . . P A 1
H2V H 0.2241 0.4556 0.8392 0.048 Uiso 0.5 1 calc R . P A 1
C2W C 0.2629(6) 0.4663(7) 0.7940(7) 0.0400(19) Uiso 0.5 1 d . . P A 1
H2W H 0.2925 0.4440 0.8205 0.048 Uiso 0.5 1 calc R . P A 1
C2X C 0.2607(6) 0.4951(7) 0.7423(6) 0.0400(19) Uiso 0.5 1 d . . P A 1
H2X H 0.2901 0.4942 0.7379 0.048 Uiso 0.5 1 calc R . P A 1
C2Y C 0.2176(6) 0.5223(7) 0.7021(7) 0.0400(19) Uiso 0.5 1 d . . P A 1
H2Y H 0.2156 0.5392 0.6678 0.048 Uiso 0.5 1 calc R . P A 1
C2Z C 0.1750(7) 0.5259(8) 0.7101(7) 0.0400(19) Uiso 0.5 1 d . . P A 1
C30 C 0.1762(6) 0.5017(7) 0.7593(7) 0.0400(19) Uiso 0.5 1 d . . P A 1
C31 C 0.0951(7) 0.5432(8) 0.6965(7) 0.0400(19) Uiso 0.5 1 d . . P A 1
N5BA N 0.1266(5) 0.5492(6) 0.6722(6) 0.0400(19) Uiso 0.5 1 d . . P A 1
H5BA H 0.1168 0.5655 0.6376 0.048 Uiso 0.5 1 calc R . P A 1
C32 C -0.0024(7) 0.5354(7) 0.6423(7) 0.0533(10) Uani 0.5 1 d . . P A 1
C33 C -0.0453(8) 0.5714(8) 0.6274(7) 0.0533(10) Uani 0.5 1 d . . P A 1
C34 C -0.0981(7) 0.5642(8) 0.5907(7) 0.0533(10) Uani 0.5 1 d . . P A 1
H34 H -0.1131 0.5305 0.5680 0.064 Uiso 0.5 1 calc R . P A 1
C35 C -0.1294(8) 0.6126(8) 0.5891(8) 0.0533(10) Uani 0.5 1 d . . P A 1
H35 H -0.1660 0.6134 0.5617 0.064 Uiso 0.5 1 calc R . P A 1
C36 C -0.1049(8) 0.6559(8) 0.6274(8) 0.0533(10) Uani 0.5 1 d . . P A 1
H36 H -0.1261 0.6853 0.6286 0.064 Uiso 0.5 1 calc R . P A 1
C37 C -0.0469(7) 0.6617(8) 0.6687(8) 0.0533(10) Uani 0.5 1 d . . P A 1
H37 H -0.0307 0.6924 0.6961 0.064 Uiso 0.5 1 calc R . P A 1
C38 C -0.0207(9) 0.6190(10) 0.6627(9) 0.0533(10) Uani 0.5 1 d . . P A 1
N6BA N 0.0330(6) 0.6087(9) 0.6937(9) 0.0533(10) Uani 0.5 1 d . . P A 1
H6BD H 0.0573 0.6322 0.7190 0.064 Uiso 0.5 1 calc R . P A 1
C39 C 0.0404(10) 0.5615(10) 0.6798(8) 0.0533(10) Uani 0.5 1 d . . P A 1
N2AA N -0.0148(6) 0.4154(6) 0.5303(7) 0.042(4) Uiso 0.5 1 d . . P A 1
H2AD H 0.0081 0.3912 0.5568 0.050 Uiso 0.5 1 calc R . P A 1
C51A C -0.046(2) 0.397(2) 0.475(2) 0.041(6) Uani 0.5 1 d . . P A 1
O6A O -0.0846(14) 0.4281(13) 0.4365(13) 0.057(6) Uani 0.5 1 d . . P A 1
C3A C 0.1135(11) -0.0428(12) 0.5483(10) 0.0466(17) Uani 0.5 1 d . . P D 1
C29A C 0.1421(7) -0.0288(8) 0.5249(7) 0.0466(17) Uani 0.5 1 d . . P D 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
O1B C25B 1.412(9) . ?
O1B C29B 1.436(8) . ?
O2 C26 1.413(8) . ?
O2 C53 1.443(8) . ?
O3 C27 1.379(8) . ?
O3 C52 1.435(8) . ?
O4 C28 1.405(9) . ?
O4 C1S 1.48(3) . ?
O4 C2D 1.47(3) . ?
O5B C30B 1.220(10) . ?
O6B C51B 1.16(7) . ?
O7 C54 1.231(9) . ?
N1B H1B 0.8800 . ?
N1B C30B 1.384(10) . ?
N1B C31B 1.442(12) . ?
N3 H3 0.8800 . ?
N3 C54 1.316(10) . ?
N3 C55B 1.475(9) . ?
N5BB H5BB 0.8800 . ?
N5BB C6 1.37(2) . ?
N5BB C1A 1.36(2) . ?
N6BB H6BB 0.8800 . ?
N6BB C1C 1.55(3) . ?
N6BB C1D 1.32(3) . ?
C1B C2B 1.406(12) . ?
C1B C24B 1.511(11) . ?
C1B C25B 1.364(12) . ?
C2B H2B 0.9500 . ?
C2B C3B 1.387(12) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.329(14) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.407(12) . ?
C5B C6B 1.529(12) . ?
C5B C25B 1.400(10) . ?
C6B H6BA 0.9900 . ?
C6B H6BC 0.9900 . ?
C6B C7 1.490(12) . ?
C7 C8 1.417(12) . ?
C7 C26 1.366(9) . ?
C8 H8 0.9500 . ?
C8 C9 1.407(14) . ?
C9 H9 0.9500 . ?
C9 C10 1.331(12) . ?
C10 H10 0.9500 . ?
C10 C11 1.378(10) . ?
C11 C12 1.512(9) . ?
C11 C26 1.375(10) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.507(10) . ?
C13 C14 1.405(10) . ?
C13 C27 1.385(10) . ?
C14 H14 0.9500 . ?
C14 C15 1.373(11) . ?
C15 H15 0.9500 . ?
C15 C16 1.402(11) . ?
C16 H16 0.9500 . ?
C16 C17 1.357(10) . ?
C17 C18 1.476(11) . ?
C17 C27 1.422(10) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.519(11) . ?
C19 C20 1.371(10) . ?
C19 C28 1.380(10) . ?
C20 H20 0.9500 . ?
C20 C21 1.369(10) . ?
C21 H21 0.9500 . ?
C21 C22 1.397(10) . ?
C22 H22 0.9500 . ?
C22 C23 1.405(10) . ?
C23 C24B 1.476(10) . ?
C23 C28 1.403(11) . ?
C24B H24A 0.9900 . ?
C24B H24B 0.9900 . ?
C29B H29A 0.9900 . ?
C29B H29B 0.9900 . ?
C29B C30B 1.472(13) . ?
C31B H31A 0.9900 . ?
C31B H31B 0.9900 . ?
C31B C32B 1.538(14) . ?
C32B H32A 0.9900 . ?
C32B H32B 0.9900 . ?
C32B C33B 1.494(14) . ?
C33B C3 1.197(18) . ?
C33B C1A 1.270(18) . ?
C33B C30 1.625(18) . ?
C33B C31 1.520(18) . ?
C3 C1 1.41(2) . ?
C3 C6 1.43(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.43(2) . ?
C2 H2 0.9500 . ?
C2 C4 1.38(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.38(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.39(2) . ?
C1A C1C 1.47(3) . ?
C1C C1J 1.34(3) . ?
C1D C1E 1.44(3) . ?
C1D C1I 1.40(3) . ?
C1E H1E 0.9500 . ?
C1E C1F 1.45(2) . ?
C1F H1F 0.9500 . ?
C1F C1G 1.32(2) . ?
C1G H1G 0.9500 . ?
C1G C1H 1.34(2) . ?
C1H H1H 0.9500 . ?
C1H C1I 1.43(2) . ?
C1I C1J 1.47(2) . ?
C1J C2C 1.52(2) . ?
C1K H1KA 0.9900 . ?
C1K H1KB 0.9900 . ?
C1K C2A 1.561(19) . ?
C1K N2AA 1.51(2) . ?
C51B C52 1.57(6) . ?
C51B N2AB 1.35(5) . ?
C52 H52C 0.9900 . ?
C52 H52D 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C51A 1.49(6) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.513(11) . ?
C55B H55A 0.9900 . ?
C55B H55B 0.9900 . ?
C55B C56B 1.508(11) . ?
C56B H56C 0.9900 . ?
C56B H56D 0.9900 . ?
C56B H56A 0.9900 . ?
C56B H56B 0.9900 . ?
C56B C1L 1.53(4) . ?
C56B C3A 1.50(3) . ?
C1L C1M 1.51(3) . ?
C1L C1AA 1.38(3) . ?
C1M C1N 1.35(3) . ?
C1M C0AA 1.44(3) . ?
C1N H1N 0.9500 . ?
C1N C1O 1.33(2) . ?
C1O H1O 0.9500 . ?
C1O C1P 1.36(2) . ?
C1P H1P 0.9500 . ?
C1P C1Q 1.44(2) . ?
C1Q H1Q 0.9500 . ?
C1Q C0AA 1.36(2) . ?
C1R C1W 1.40(4) . ?
C1R N8AB 1.34(2) . ?
C1R C1AA 1.51(3) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C1S C1T 1.50(3) . ?
C1T O8AB 1.26(2) . ?
C1T N4AB 1.32(4) . ?
N4AB H4AB 0.8800 . ?
N4AB C1U 1.43(4) . ?
C1U H1UA 0.9900 . ?
C1U H1UB 0.9900 . ?
C1U C1V 1.51(4) . ?
C1V H1VA 0.9900 . ?
C1V H1VB 0.9900 . ?
C1V C1W 1.52(3) . ?
C1W C1X 1.24(3) . ?
C1X C1Y 1.42(3) . ?
C1X C29 1.52(3) . ?
C1Y H1Y 0.9500 . ?
C1Y C1Z 1.51(3) . ?
C1Z H1Z 0.9500 . ?
C1Z C24 1.352(13) . ?
C24 H24 0.9500 . ?
C24 C25 1.40(2) . ?
C25 H25 0.9500 . ?
C25 C29 1.39(3) . ?
C29 N8AB 1.43(4) . ?
N8AB H8AB 0.8800 . ?
N2AB H2AB 1.0201 . ?
N2AB C0 1.45(2) . ?
N0AA H0AA 0.8800 . ?
N0AA C0AA 1.38(2) . ?
N0AA C1AA 1.40(2) . ?
C0 H0A 0.9900 . ?
C0 H0B 0.9900 . ?
C0 C2C 1.55(3) . ?
C2A H2AA 0.9900 . ?
C2A H2AC 0.9900 . ?
C2A C32 1.61(2) . ?
C2C H2CA 0.9900 . ?
C2C H2CB 0.9900 . ?
C2D H2DA 0.9900 . ?
C2D H2DB 0.9900 . ?
C2D C2E 1.46(3) . ?
C2E N4AA 1.348(19) . ?
C2E O8AA 1.26(2) . ?
N4AA H4AA 0.8800 . ?
N4AA C2F 1.54(5) . ?
C2F H2FA 0.9900 . ?
C2F H2FB 0.9900 . ?
C2F C2G 1.52(3) . ?
C2G H2GA 0.9900 . ?
C2G H2GB 0.9900 . ?
C2G C2H 1.57(3) . ?
C2H C2I 1.47(3) . ?
C2H C2J 1.37(3) . ?
C2I C2K 1.44(3) . ?
C2I C2O 1.29(3) . ?
C2J N8AA 1.46(3) . ?
C2J C29A 1.49(3) . ?
N8AA H8AA 0.8800 . ?
N8AA C2K 1.35(4) . ?
C2K C2L 1.44(3) . ?
C2L H2L 0.9500 . ?
C2L C2M 1.39(3) . ?
C2M H2M 0.9500 . ?
C2M C2N 1.361(16) . ?
C2N H2N 0.9500 . ?
C2N C2O 1.39(3) . ?
C2O H2O 0.9500 . ?
C2P H2P 0.9500 . ?
C2P C2Q 1.44(2) . ?
C2P C2U 1.44(3) . ?
C2Q H2Q 0.9500 . ?
C2Q C2R 1.33(2) . ?
C2R H2R 0.9500 . ?
C2R C2S 1.43(2) . ?
C2S H2S 0.9500 . ?
C2S C2T 1.40(2) . ?
C2T C2U 1.43(3) . ?
C2T N1A 1.29(2) . ?
C2U C3A 1.37(3) . ?
N1A H1A 0.8800 . ?
N1A C29A 1.40(2) . ?
C2V H2V 0.9500 . ?
C2V C2W 1.40(2) . ?
C2V C30 1.45(2) . ?
C2W H2W 0.9500 . ?
C2W C2X 1.48(2) . ?
C2X H2X 0.9500 . ?
C2X C2Y 1.33(2) . ?
C2Y H2Y 0.9500 . ?
C2Y C2Z 1.41(2) . ?
C2Z C30 1.39(2) . ?
C2Z N5BA 1.38(2) . ?
C31 N5BA 1.39(2) . ?
C31 C39 1.53(3) . ?
N5BA H5BA 0.8800 . ?
C32 C33 1.42(2) . ?
C32 C39 1.29(3) . ?
C33 C34 1.37(3) . ?
C33 C38 1.39(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.46(2) . ?
C35 H35 0.9500 . ?
C35 C36 1.34(2) . ?
C36 H36 0.9500 . ?
C36 C37 1.50(2) . ?
C37 H37 0.9500 . ?
C37 C38 1.34(3) . ?
C38 N6BA 1.40(3) . ?
N6BA H6BD 0.8800 . ?
N6BA C39 1.22(3) . ?
N2AA H2AD 0.8800 . ?
N2AA C51A 1.32(6) . ?
C51A O6A 1.30(7) . ?
C3A C29A 1.33(4) . ?

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
C25B O1B C29B 112.5(5) . . ?
C26 O2 C53 113.9(5) . . ?
C27 O3 C52 115.8(5) . . ?
C28 O4 C1S 109.3(10) . . ?
C28 O4 C2D 114.4(11) . . ?
C30B N1B H1B 119.1 . . ?
C30B N1B C31B 121.8(8) . . ?
C31B N1B H1B 119.1 . . ?
C54 N3 H3 118.9 . . ?
C54 N3 C55B 122.1(7) . . ?
C55B N3 H3 118.9 . . ?
C6 N5BB H5BB 125.1 . . ?
C1A N5BB H5BB 125.1 . . ?
C1A N5BB C6 109.9(13) . . ?
C1C N6BB H6BB 127.3 . . ?
C1D N6BB H6BB 127.3 . . ?
C1D N6BB C1C 105.4(19) . . ?
C2B C1B C24B 120.5(9) . . ?
C25B C1B C2B 117.0(8) . . ?
C25B C1B C24B 122.5(7) . . ?
C1B C2B H2B 119.9 . . ?
C3B C2B C1B 120.3(10) . . ?
C3B C2B H2B 119.9 . . ?
C2B C3B H3B 119.4 . . ?
C4B C3B C2B 121.1(9) . . ?
C4B C3B H3B 119.4 . . ?
C3B C4B H4B 119.5 . . ?
C3B C4B C5B 121.0(9) . . ?
C5B C4B H4B 119.5 . . ?
C4B C5B C6B 122.9(8) . . ?
C25B C5B C4B 116.7(9) . . ?
C25B C5B C6B 120.2(8) . . ?
C5B C6B H6BA 108.8 . . ?
C5B C6B H6BC 108.8 . . ?
H6BA C6B H6BC 107.7 . . ?
C7 C6B C5B 113.7(6) . . ?
C7 C6B H6BA 108.8 . . ?
C7 C6B H6BC 108.8 . . ?
C8 C7 C6B 120.2(7) . . ?
C26 C7 C6B 123.7(8) . . ?
C26 C7 C8 116.1(8) . . ?
C7 C8 H8 119.0 . . ?
C9 C8 C7 122.0(7) . . ?
C9 C8 H8 119.0 . . ?
C8 C9 H9 121.8 . . ?
C10 C9 C8 116.5(9) . . ?
C10 C9 H9 121.8 . . ?
C9 C10 H10 117.5 . . ?
C9 C10 C11 125.1(9) . . ?
C11 C10 H10 117.5 . . ?
C10 C11 C12 121.5(7) . . ?
C26 C11 C10 116.6(7) . . ?
C26 C11 C12 121.9(6) . . ?
C11 C12 H12A 108.9 . . ?
C11 C12 H12B 108.9 . . ?
H12A C12 H12B 107.8 . . ?
C13 C12 C11 113.2(5) . . ?
C13 C12 H12A 108.9 . . ?
C13 C12 H12B 108.9 . . ?
C14 C13 C12 119.2(7) . . ?
C27 C13 C12 122.7(6) . . ?
C27 C13 C14 118.1(7) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.3(7) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 119.9(7) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 118.9 . . ?
C17 C16 C15 122.1(8) . . ?
C17 C16 H16 118.9 . . ?
C16 C17 C18 122.7(7) . . ?
C16 C17 C27 117.1(7) . . ?
C27 C17 C18 120.1(6) . . ?
C17 C18 H18A 108.1 . . ?
C17 C18 H18B 108.1 . . ?
C17 C18 C19 116.9(6) . . ?
H18A C18 H18B 107.3 . . ?
C19 C18 H18A 108.1 . . ?
C19 C18 H18B 108.1 . . ?
C20 C19 C18 121.3(7) . . ?
C20 C19 C28 117.2(7) . . ?
C28 C19 C18 121.2(7) . . ?
C19 C20 H20 118.7 . . ?
C21 C20 C19 122.6(7) . . ?
C21 C20 H20 118.7 . . ?
C20 C21 H21 120.6 . . ?
C20 C21 C22 118.8(7) . . ?
C22 C21 H21 120.6 . . ?
C21 C22 H22 119.1 . . ?
C21 C22 C23 121.8(7) . . ?
C23 C22 H22 119.1 . . ?
C22 C23 C24B 121.7(7) . . ?
C28 C23 C22 115.2(7) . . ?
C28 C23 C24B 123.1(7) . . ?
C1B C24B H24A 109.1 . . ?
C1B C24B H24B 109.1 . . ?
C23 C24B C1B 112.7(6) . . ?
C23 C24B H24A 109.1 . . ?
C23 C24B H24B 109.1 . . ?
H24A C24B H24B 107.8 . . ?
C1B C25B O1B 118.6(6) . . ?
C1B C25B C5B 123.4(8) . . ?
C5B C25B O1B 118.0(8) . . ?
C7 C26 O2 118.1(7) . . ?
C7 C26 C11 123.6(7) . . ?
C11 C26 O2 118.1(6) . . ?
O3 C27 C13 118.2(6) . . ?
O3 C27 C17 119.4(6) . . ?
C13 C27 C17 122.4(6) . . ?
C19 C28 O4 118.5(7) . . ?
C19 C28 C23 124.3(7) . . ?
C23 C28 O4 117.2(6) . . ?
O1B C29B H29A 109.1 . . ?
O1B C29B H29B 109.1 . . ?
O1B C29B C30B 112.7(7) . . ?
H29A C29B H29B 107.8 . . ?
C30B C29B H29A 109.1 . . ?
C30B C29B H29B 109.1 . . ?
O5B C30B N1B 121.7(9) . . ?
O5B C30B C29B 122.8(8) . . ?
N1B C30B C29B 115.5(8) . . ?
N1B C31B H31A 108.8 . . ?
N1B C31B H31B 108.8 . . ?
N1B C31B C32B 113.8(9) . . ?
H31A C31B H31B 107.7 . . ?
C32B C31B H31A 108.8 . . ?
C32B C31B H31B 108.8 . . ?
C31B C32B H32A 109.2 . . ?
C31B C32B H32B 109.2 . . ?
H32A C32B H32B 107.9 . . ?
C33B C32B C31B 112.2(9) . . ?
C33B C32B H32A 109.2 . . ?
C33B C32B H32B 109.2 . . ?
C32B C33B C30 132.3(10) . . ?
C32B C33B C31 131.7(11) . . ?
C3 C33B C32B 121.2(11) . . ?
C3 C33B C1A 120.6(14) . . ?
C1A C33B C32B 118.0(12) . . ?
C31 C33B C30 95.3(11) . . ?
C33B C3 C1 137.9(15) . . ?
C33B C3 C6 104.9(14) . . ?
C1 C3 C6 117.0(15) . . ?
C3 C1 H1 121.2 . . ?
C3 C1 C2 117.6(14) . . ?
C2 C1 H1 121.2 . . ?
C1 C2 H2 118.3 . . ?
C4 C2 C1 123.4(15) . . ?
C4 C2 H2 118.3 . . ?
C2 C4 H4 120.3 . . ?
C5 C4 C2 119.4(15) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 120.9 . . ?
C4 C5 C6 118.2(14) . . ?
C6 C5 H5 120.9 . . ?
N5BB C6 C3 102.6(14) . . ?
N5BB C6 C5 133.5(15) . . ?
C5 C6 C3 123.9(16) . . ?
N5BB C1A C1C 105.7(13) . . ?
C33B C1A N5BB 101.9(14) . . ?
C33B C1A C1C 150.8(16) . . ?
C1A C1C N6BB 112.3(15) . . ?
C1J C1C N6BB 108.6(18) . . ?
C1J C1C C1A 135.7(18) . . ?
N6BB C1D C1E 126.6(19) . . ?
N6BB C1D C1I 111(2) . . ?
C1I C1D C1E 121.8(17) . . ?
C1D C1E H1E 122.0 . . ?
C1D C1E C1F 116.0(16) . . ?
C1F C1E H1E 122.0 . . ?
C1E C1F H1F 119.7 . . ?
C1G C1F C1E 120.6(18) . . ?
C1G C1F H1F 119.7 . . ?
C1F C1G H1G 118.6 . . ?
C1F C1G C1H 122.8(18) . . ?
C1H C1G H1G 118.6 . . ?
C1G C1H H1H 119.0 . . ?
C1G C1H C1I 122.0(16) . . ?
C1I C1H H1H 119.0 . . ?
C1D C1I C1H 115.9(17) . . ?
C1D C1I C1J 108.7(17) . . ?
C1H C1I C1J 135.5(15) . . ?
C1C C1J C1I 106.1(15) . . ?
C1C C1J C2C 130.6(17) . . ?
C1I C1J C2C 122.8(15) . . ?
H1KA C1K H1KB 108.2 . . ?
C2A C1K H1KA 109.8 . . ?
C2A C1K H1KB 109.8 . . ?
N2AA C1K H1KA 109.8 . . ?
N2AA C1K H1KB 109.8 . . ?
N2AA C1K C2A 109.5(12) . . ?
O6B C51B C52 118(4) . . ?
O6B C51B N2AB 126(5) . . ?
N2AB C51B C52 116(4) . . ?
O3 C52 C51B 105(2) . . ?
O3 C52 H52C 110.6 . . ?
O3 C52 H52D 110.6 . . ?
O3 C52 H52A 109.3 . . ?
O3 C52 H52B 109.3 . . ?
O3 C52 C51A 111(2) . . ?
C51B C52 H52C 110.6 . . ?
C51B C52 H52D 110.6 . . ?
H52C C52 H52D 108.8 . . ?
H52A C52 H52B 108.0 . . ?
C51A C52 H52A 109.3 . . ?
C51A C52 H52B 109.3 . . ?
O2 C53 H53A 110.0 . . ?
O2 C53 H53B 110.0 . . ?
O2 C53 C54 108.6(6) . . ?
H53A C53 H53B 108.3 . . ?
C54 C53 H53A 110.0 . . ?
C54 C53 H53B 110.0 . . ?
O7 C54 N3 125.1(8) . . ?
O7 C54 C53 119.7(7) . . ?
N3 C54 C53 115.2(7) . . ?
N3 C55B H55A 109.2 . . ?
N3 C55B H55B 109.2 . . ?
N3 C55B C56B 112.0(6) . . ?
H55A C55B H55B 107.9 . . ?
C56B C55B H55A 109.2 . . ?
C56B C55B H55B 109.2 . . ?
C55B C56B H56C 108.5 . . ?
C55B C56B H56D 108.5 . . ?
C55B C56B H56A 110.2 . . ?
C55B C56B H56B 110.2 . . ?
C55B C56B C1L 115.1(9) . . ?
H56C C56B H56D 107.5 . . ?
H56A C56B H56B 108.5 . . ?
C1L C56B H56C 108.5 . . ?
C1L C56B H56D 108.5 . . ?
C3A C56B C55B 107.7(10) . . ?
C3A C56B H56A 110.2 . . ?
C3A C56B H56B 110.2 . . ?
C1M C1L C56B 126(2) . . ?
C1AA C1L C56B 128.0(19) . . ?
C1AA C1L C1M 106(2) . . ?
C1N C1M C1L 135(2) . . ?
C1N C1M C0AA 118(2) . . ?
C0AA C1M C1L 107.0(19) . . ?
C1M C1N H1N 119.9 . . ?
C1O C1N C1M 120.1(17) . . ?
C1O C1N H1N 119.9 . . ?
C1N C1O H1O 118.2 . . ?
C1N C1O C1P 123.6(18) . . ?
C1P C1O H1O 118.2 . . ?
C1O C1P H1P 120.4 . . ?
C1O C1P C1Q 119.3(18) . . ?
C1Q C1P H1P 120.4 . . ?
C1P C1Q H1Q 121.8 . . ?
C0AA C1Q C1P 116.4(16) . . ?
C0AA C1Q H1Q 121.8 . . ?
C1W C1R C1AA 138(2) . . ?
N8AB C1R C1W 110(3) . . ?
N8AB C1R C1AA 112(3) . . ?
O4 C1S H1SA 110.6 . . ?
O4 C1S H1SB 110.6 . . ?
O4 C1S C1T 105.9(18) . . ?
H1SA C1S H1SB 108.7 . . ?
C1T C1S H1SA 110.6 . . ?
C1T C1S H1SB 110.6 . . ?
O8AB C1T C1S 118.0(18) . . ?
O8AB C1T N4AB 117(3) . . ?
N4AB C1T C1S 122(2) . . ?
C1T N4AB H4AB 119.3 . . ?
C1T N4AB C1U 121(2) . . ?
C1U N4AB H4AB 119.3 . . ?
N4AB C1U H1UA 107.5 . . ?
N4AB C1U H1UB 107.5 . . ?
N4AB C1U C1V 119(3) . . ?
H1UA C1U H1UB 107.0 . . ?
C1V C1U H1UA 107.5 . . ?
C1V C1U H1UB 107.5 . . ?
C1U C1V H1VA 106.4 . . ?
C1U C1V H1VB 106.4 . . ?
C1U C1V C1W 123.9(19) . . ?
H1VA C1V H1VB 106.4 . . ?
C1W C1V H1VA 106.4 . . ?
C1W C1V H1VB 106.4 . . ?
C1R C1W C1V 118(2) . . ?
C1X C1W C1R 110(2) . . ?
C1X C1W C1V 130(2) . . ?
C1W C1X C1Y 134(2) . . ?
C1W C1X C29 110(2) . . ?
C1Y C1X C29 116(2) . . ?
C1X C1Y H1Y 121.6 . . ?
C1X C1Y C1Z 116.8(19) . . ?
C1Z C1Y H1Y 121.6 . . ?
C1Y C1Z H1Z 119.1 . . ?
C24 C1Z C1Y 121.8(19) . . ?
C24 C1Z H1Z 119.1 . . ?
C1Z C24 H24 117.6 . . ?
C1Z C24 C25 125(2) . . ?
C25 C24 H24 117.6 . . ?
C24 C25 H25 122.3 . . ?
C29 C25 C24 115.4(19) . . ?
C29 C25 H25 122.3 . . ?
C25 C29 C1X 125(2) . . ?
C25 C29 N8AB 133(2) . . ?
N8AB C29 C1X 101(2) . . ?
C1R N8AB C29 108(2) . . ?
C1R N8AB H8AB 125.9 . . ?
C29 N8AB H8AB 125.9 . . ?
C51B N2AB H2AB 113.7 . . ?
C51B N2AB C0 123(3) . . ?
C0 N2AB H2AB 121.1 . . ?
C0AA N0AA H0AA 124.0 . . ?
C0AA N0AA C1AA 112.0(15) . . ?
C1AA N0AA H0AA 124.0 . . ?
C1Q C0AA C1M 122.2(19) . . ?
C1Q C0AA N0AA 131.8(16) . . ?
N0AA C0AA C1M 106.0(17) . . ?
C1L C1AA C1R 135(2) . . ?
C1L C1AA N0AA 109.1(17) . . ?
N0AA C1AA C1R 115(2) . . ?
N2AB C0 H0A 110.6 . . ?
N2AB C0 H0B 110.6 . . ?
N2AB C0 C2C 105.7(16) . . ?
H0A C0 H0B 108.7 . . ?
C2C C0 H0A 110.6 . . ?
C2C C0 H0B 110.6 . . ?
C1K C2A H2AA 109.7 . . ?
C1K C2A H2AC 109.7 . . ?
C1K C2A C32 109.8(11) . . ?
H2AA C2A H2AC 108.2 . . ?
C32 C2A H2AA 109.7 . . ?
C32 C2A H2AC 109.7 . . ?
C1J C2C C0 106.7(15) . . ?
C1J C2C H2CA 110.4 . . ?
C1J C2C H2CB 110.4 . . ?
C0 C2C H2CA 110.4 . . ?
C0 C2C H2CB 110.4 . . ?
H2CA C2C H2CB 108.6 . . ?
O4 C2D H2DA 109.6 . . ?
O4 C2D H2DB 109.6 . . ?
H2DA C2D H2DB 108.1 . . ?
C2E C2D O4 110.3(18) . . ?
C2E C2D H2DA 109.6 . . ?
C2E C2D H2DB 109.6 . . ?
N4AA C2E C2D 114(3) . . ?
O8AA C2E C2D 122.3(18) . . ?
O8AA C2E N4AA 123(3) . . ?
C2E N4AA H4AA 121.1 . . ?
C2E N4AA C2F 118(3) . . ?
C2F N4AA H4AA 121.1 . . ?
N4AA C2F H2FA 109.0 . . ?
N4AA C2F H2FB 109.0 . . ?
H2FA C2F H2FB 107.8 . . ?
C2G C2F N4AA 113(3) . . ?
C2G C2F H2FA 109.0 . . ?
C2G C2F H2FB 109.0 . . ?
C2F C2G H2GA 110.2 . . ?
C2F C2G H2GB 110.2 . . ?
C2F C2G C2H 107.5(17) . . ?
H2GA C2G H2GB 108.5 . . ?
C2H C2G H2GA 110.2 . . ?
C2H C2G H2GB 110.2 . . ?
C2I C2H C2G 118.9(16) . . ?
C2J C2H C2G 132.0(18) . . ?
C2J C2H C2I 108.9(18) . . ?
C2K C2I C2H 103.1(19) . . ?
C2O C2I C2H 137.5(19) . . ?
C2O C2I C2K 119(2) . . ?
C2H C2J N8AA 109(2) . . ?
C2H C2J C29A 123.1(17) . . ?
N8AA C2J C29A 128(2) . . ?
C2J N8AA H8AA 126.7 . . ?
C2K N8AA C2J 107(2) . . ?
C2K N8AA H8AA 126.7 . . ?
N8AA C2K C2I 112(2) . . ?
N8AA C2K C2L 125(2) . . ?
C2L C2K C2I 123(2) . . ?
C2K C2L H2L 122.6 . . ?
C2M C2L C2K 114.8(16) . . ?
C2M C2L H2L 122.6 . . ?
C2L C2M H2M 120.8 . . ?
C2N C2M C2L 118.3(18) . . ?
C2N C2M H2M 120.8 . . ?
C2M C2N H2N 116.7 . . ?
C2M C2N C2O 126.5(18) . . ?
C2O C2N H2N 116.7 . . ?
C2I C2O C2N 118.2(18) . . ?
C2I C2O H2O 120.9 . . ?
C2N C2O H2O 120.9 . . ?
C2Q C2P H2P 122.2 . . ?
C2Q C2P C2U 115.6(16) . . ?
C2U C2P H2P 122.2 . . ?
C2P C2Q H2Q 117.5 . . ?
C2R C2Q C2P 125.1(17) . . ?
C2R C2Q H2Q 117.5 . . ?
C2Q C2R H2R 119.5 . . ?
C2Q C2R C2S 120.9(17) . . ?
C2S C2R H2R 119.5 . . ?
C2R C2S H2S 122.4 . . ?
C2T C2S C2R 115.2(16) . . ?
C2T C2S H2S 122.4 . . ?
C2S C2T C2U 125.4(17) . . ?
N1A C2T C2S 130.0(18) . . ?
N1A C2T C2U 104.5(18) . . ?
C2T C2U C2P 117(2) . . ?
C3A C2U C2P 135(2) . . ?
C3A C2U C2T 108(2) . . ?
C2T N1A H1A 123.5 . . ?
C2T N1A C29A 113.1(15) . . ?
C29A N1A H1A 123.5 . . ?
C2W C2V H2V 121.9 . . ?
C2W C2V C30 116.3(13) . . ?
C30 C2V H2V 121.9 . . ?
C2V C2W H2W 119.5 . . ?
C2V C2W C2X 121.0(14) . . ?
C2X C2W H2W 119.5 . . ?
C2W C2X H2X 120.0 . . ?
C2Y C2X C2W 120.0(14) . . ?
C2Y C2X H2X 120.0 . . ?
C2X C2Y H2Y 120.0 . . ?
C2X C2Y C2Z 120.0(14) . . ?
C2Z C2Y H2Y 120.0 . . ?
C30 C2Z C2Y 122.0(16) . . ?
N5BA C2Z C2Y 128.5(14) . . ?
N5BA C2Z C30 109.4(13) . . ?
C2V C30 C33B 128.6(13) . . ?
C2Z C30 C33B 110.9(13) . . ?
C2Z C30 C2V 120.5(14) . . ?
C33B C31 C39 109.5(12) . . ?
N5BA C31 C33B 113.5(14) . . ?
N5BA C31 C39 136.8(14) . . ?
C2Z N5BA C31 110.5(12) . . ?
C2Z N5BA H5BA 124.8 . . ?
C31 N5BA H5BA 124.8 . . ?
C33 C32 C2A 126.6(15) . . ?
C39 C32 C2A 124.2(16) . . ?
C39 C32 C33 109.2(17) . . ?
C34 C33 C32 132.4(17) . . ?
C34 C33 C38 125.6(19) . . ?
C38 C33 C32 101.9(17) . . ?
C33 C34 H34 122.7 . . ?
C33 C34 C35 114.7(17) . . ?
C35 C34 H34 122.7 . . ?
C34 C35 H35 120.9 . . ?
C36 C35 C34 118.2(17) . . ?
C36 C35 H35 120.9 . . ?
C35 C36 H36 117.2 . . ?
C35 C36 C37 125.5(17) . . ?
C37 C36 H36 117.2 . . ?
C36 C37 H37 123.7 . . ?
C38 C37 C36 112.6(16) . . ?
C38 C37 H37 123.7 . . ?
C33 C38 N6BA 107(2) . . ?
C37 C38 C33 123(2) . . ?
C37 C38 N6BA 129.6(18) . . ?
C38 N6BA H6BD 125.6 . . ?
C39 N6BA C38 109(2) . . ?
C39 N6BA H6BD 125.6 . . ?
C32 C39 C31 125.5(18) . . ?
N6BA C39 C31 121(2) . . ?
N6BA C39 C32 113(2) . . ?
C1K N2AA H2AD 117.4 . . ?
C51A N2AA C1K 125(3) . . ?
C51A N2AA H2AD 117.4 . . ?
N2AA C51A C52 118(4) . . ?
O6A C51A C52 122(4) . . ?
O6A C51A N2AA 119(5) . . ?
C2U C3A C56B 128(2) . . ?
C29A C3A C56B 122.8(19) . . ?
C29A C3A C2U 109(2) . . ?
N1A C29A C2J 126.5(19) . . ?
C3A C29A C2J 127.9(19) . . ?
C3A C29A N1A 105.5(17) . . ?

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
O1B C29B C30B O5B 167.3(8) . . . . ?
O1B C29B C30B N1B -11.2(10) . . . . ?
O2 C53 C54 O7 178.0(6) . . . . ?
O2 C53 C54 N3 -1.2(9) . . . . ?
O3 C52 C51A N2AA 2(3) . . . . ?
O3 C52 C51A O6A -172(2) . . . . ?
O4 C1S C1T O8AB -144(2) . . . . ?
O4 C1S C1T N4AB 16(4) . . . . ?
O4 C2D C2E N4AA 22(4) . . . . ?
O4 C2D C2E O8AA -165(2) . . . . ?
O6B C51B C52 O3 -177(3) . . . . ?
O6B C51B N2AB C0 1(5) . . . . ?
N1B C31B C32B C33B 57.7(12) . . . . ?
N3 C55B C56B C1L 163.1(14) . . . . ?
N3 C55B C56B C3A 171.1(14) . . . . ?
N5BB C1A C1C N6BB -119.1(14) . . . . ?
N5BB C1A C1C C1J 85(2) . . . . ?
N6BB C1C C1J C1I -1.9(11) . . . . ?
N6BB C1C C1J C2C 170.5(16) . . . . ?
N6BB C1D C1E C1F -178.7(18) . . . . ?
N6BB C1D C1I C1H -176.5(15) . . . . ?
N6BB C1D C1I C1J 2.6(19) . . . . ?
C1B C2B C3B C4B 6.9(14) . . . . ?
C2B C1B C24B C23 112.7(9) . . . . ?
C2B C1B C25B O1B 174.1(6) . . . . ?
C2B C1B C25B C5B -4.7(11) . . . . ?
C2B C3B C4B C5B -7.1(14) . . . . ?
C3B C4B C5B C6B 177.3(8) . . . . ?
C3B C4B C5B C25B 1.5(12) . . . . ?
C4B C5B C6B C7 -111.3(9) . . . . ?
C4B C5B C25B O1B -174.3(6) . . . . ?
C4B C5B C25B C1B 4.5(11) . . . . ?
C5B C6B C7 C8 -117.6(8) . . . . ?
C5B C6B C7 C26 62.6(10) . . . . ?
C6B C5B C25B O1B 9.8(9) . . . . ?
C6B C5B C25B C1B -171.4(7) . . . . ?
C6B C7 C8 C9 178.5(8) . . . . ?
C6B C7 C26 O2 -0.7(10) . . . . ?
C6B C7 C26 C11 -175.9(7) . . . . ?
C7 C8 C9 C10 1.1(13) . . . . ?
C8 C7 C26 O2 179.5(6) . . . . ?
C8 C7 C26 C11 4.3(10) . . . . ?
C8 C9 C10 C11 -3.2(14) . . . . ?
C9 C10 C11 C12 -172.5(8) . . . . ?
C9 C10 C11 C26 5.5(13) . . . . ?
C10 C11 C12 C13 117.7(8) . . . . ?
C10 C11 C26 O2 178.7(6) . . . . ?
C10 C11 C26 C7 -6.1(11) . . . . ?
C11 C12 C13 C14 118.2(7) . . . . ?
C11 C12 C13 C27 -60.9(9) . . . . ?
C12 C11 C26 O2 -3.2(10) . . . . ?
C12 C11 C26 C7 172.0(7) . . . . ?
C12 C13 C14 C15 -176.6(7) . . . . ?
C12 C13 C27 O3 -2.4(9) . . . . ?
C12 C13 C27 C17 176.7(6) . . . . ?
C13 C14 C15 C16 -1.4(11) . . . . ?
C14 C13 C27 O3 178.4(5) . . . . ?
C14 C13 C27 C17 -2.5(9) . . . . ?
C14 C15 C16 C17 0.0(12) . . . . ?
C15 C16 C17 C18 176.2(8) . . . . ?
C15 C16 C17 C27 0.1(11) . . . . ?
C16 C17 C18 C19 -116.9(8) . . . . ?
C16 C17 C27 O3 -179.8(6) . . . . ?
C16 C17 C27 C13 1.1(10) . . . . ?
C17 C18 C19 C20 -112.7(8) . . . . ?
C17 C18 C19 C28 60.6(10) . . . . ?
C18 C17 C27 O3 4.0(9) . . . . ?
C18 C17 C27 C13 -175.1(6) . . . . ?
C18 C19 C20 C21 173.4(7) . . . . ?
C18 C19 C28 O4 7.5(10) . . . . ?
C18 C19 C28 C23 -169.8(7) . . . . ?
C19 C20 C21 C22 -2.9(12) . . . . ?
C20 C19 C28 O4 -179.0(6) . . . . ?
C20 C19 C28 C23 3.7(11) . . . . ?
C20 C21 C22 C23 2.6(12) . . . . ?
C21 C22 C23 C24B -178.0(7) . . . . ?
C21 C22 C23 C28 0.6(11) . . . . ?
C22 C23 C24B C1B 115.4(9) . . . . ?
C22 C23 C28 O4 178.7(6) . . . . ?
C22 C23 C28 C19 -3.9(11) . . . . ?
C24B C1B C2B C3B -178.3(8) . . . . ?
C24B C1B C25B O1B -8.6(10) . . . . ?
C24B C1B C25B C5B 172.7(7) . . . . ?
C24B C23 C28 O4 -2.6(11) . . . . ?
C24B C23 C28 C19 174.7(7) . . . . ?
C25B O1B C29B C30B -165.7(7) . . . . ?
C25B C1B C2B C3B -1.0(12) . . . . ?
C25B C1B C24B C23 -64.5(11) . . . . ?
C25B C5B C6B C7 64.3(9) . . . . ?
C26 O2 C53 C54 -177.9(5) . . . . ?
C26 C7 C8 C9 -1.7(11) . . . . ?
C26 C11 C12 C13 -60.3(10) . . . . ?
C27 O3 C52 C51B 169.4(15) . . . . ?
C27 O3 C52 C51A -173.3(13) . . . . ?
C27 C13 C14 C15 2.6(10) . . . . ?
C27 C17 C18 C19 59.1(10) . . . . ?
C28 O4 C1S C1T 170.7(13) . . . . ?
C28 O4 C2D C2E 165.1(16) . . . . ?
C28 C19 C20 C21 -0.1(12) . . . . ?
C28 C23 C24B C1B -63.1(11) . . . . ?
C29B O1B C25B C1B -90.9(8) . . . . ?
C29B O1B C25B C5B 87.9(7) . . . . ?
C30B N1B C31B C32B 74.4(11) . . . . ?
C31B N1B C30B O5B 2.2(13) . . . . ?
C31B N1B C30B C29B -179.3(8) . . . . ?
C31B C32B C33B C3 -100.4(13) . . . . ?
C31B C32B C33B C1A 83.4(13) . . . . ?
C31B C32B C33B C30 -91.9(14) . . . . ?
C31B C32B C33B C31 76.1(15) . . . . ?
C32B C33B C3 C1 6(3) . . . . ?
C32B C33B C3 C6 -178.7(10) . . . . ?
C32B C33B C1A N5BB 178.8(9) . . . . ?
C32B C33B C1A C1C -21(4) . . . . ?
C32B C33B C30 C2V -5(2) . . . . ?
C32B C33B C30 C2Z 177.6(12) . . . . ?
C32B C33B C31 N5BA -176.2(11) . . . . ?
C32B C33B C31 C39 8(2) . . . . ?
C33B C3 C1 C2 175.1(17) . . . . ?
C33B C3 C6 N5BB 1.3(16) . . . . ?
C33B C3 C6 C5 -178.7(14) . . . . ?
C33B C1A C1C N6BB 81(3) . . . . ?
C33B C1A C1C C1J -75(4) . . . . ?
C33B C31 N5BA C2Z 2.3(19) . . . . ?
C33B C31 C39 C32 -103.5(14) . . . . ?
C33B C31 C39 N6BA 89.3(15) . . . . ?
C3 C33B C1A N5BB 2.6(18) . . . . ?
C3 C33B C1A C1C 163(3) . . . . ?
C3 C1 C2 C4 -3(2) . . . . ?
C1 C3 C6 N5BB 177.7(13) . . . . ?
C1 C3 C6 C5 -2(2) . . . . ?
C1 C2 C4 C5 7(2) . . . . ?
C2 C4 C5 C6 -8(2) . . . . ?
C4 C5 C6 N5BB -173.6(16) . . . . ?
C4 C5 C6 C3 6(2) . . . . ?
C6 N5BB C1A C33B -1.3(16) . . . . ?
C6 N5BB C1A C1C -171.7(14) . . . . ?
C6 C3 C1 C2 0(2) . . . . ?
C1A N5BB C6 C3 0.1(17) . . . . ?
C1A N5BB C6 C5 -180.0(17) . . . . ?
C1A C33B C3 C1 -177.7(17) . . . . ?
C1A C33B C3 C6 -2.5(18) . . . . ?
C1A C1C C1J C1I 154.8(18) . . . . ?
C1A C1C C1J C2C -33(3) . . . . ?
C1C N6BB C1D C1E -176.5(18) . . . . ?
C1C N6BB C1D C1I -4(2) . . . . ?
C1C C1J C2C C0 119.5(17) . . . . ?
C1D N6BB C1C C1A -159.1(17) . . . . ?
C1D N6BB C1C C1J 3.5(17) . . . . ?
C1D C1E C1F C1G -7(2) . . . . ?
C1D C1I C1J C1C -0.2(12) . . . . ?
C1D C1I C1J C2C -173.3(17) . . . . ?
C1E C1D C1I C1H -3(2) . . . . ?
C1E C1D C1I C1J 175.9(16) . . . . ?
C1E C1F C1G C1H -1(3) . . . . ?
C1F C1G C1H C1I 7(3) . . . . ?
C1G C1H C1I C1D -5(2) . . . . ?
C1G C1H C1I C1J 176.0(12) . . . . ?
C1H C1I C1J C1C 178.7(15) . . . . ?
C1H C1I C1J C2C 5.6(18) . . . . ?
C1I C1D C1E C1F 9(3) . . . . ?
C1I C1J C2C C0 -69.2(15) . . . . ?
C1K C2A C32 C33 77.3(17) . . . . ?
C1K C2A C32 C39 -102.4(13) . . . . ?
C1K N2AA C51A C52 176.7(15) . . . . ?
C1K N2AA C51A O6A -10(4) . . . . ?
C51B N2AB C0 C2C -84(3) . . . . ?
C52 O3 C27 C13 -88.7(7) . . . . ?
C52 O3 C27 C17 92.2(8) . . . . ?
C52 C51B N2AB C0 179.8(19) . . . . ?
C53 O2 C26 C7 98.8(7) . . . . ?
C53 O2 C26 C11 -85.8(7) . . . . ?
C54 N3 C55B C56B 81.5(10) . . . . ?
C55B N3 C54 O7 -0.3(12) . . . . ?
C55B N3 C54 C53 178.8(7) . . . . ?
C55B C56B C1L C1M 64(2) . . . . ?
C55B C56B C1L C1AA -106.5(19) . . . . ?
C55B C56B C3A C2U 69(2) . . . . ?
C55B C56B C3A C29A -104.5(18) . . . . ?
C56B C1L C1M C1N 7(4) . . . . ?
C56B C1L C1M C0AA -171.0(18) . . . . ?
C56B C1L C1AA C1R -1(4) . . . . ?
C56B C1L C1AA N0AA 170.1(16) . . . . ?
C56B C3A C29A C2J -8(3) . . . . ?
C56B C3A C29A N1A 175.2(15) . . . . ?
C1L C1M C1N C1O -177(2) . . . . ?
C1L C1M C0AA C1Q 179.8(16) . . . . ?
C1L C1M C0AA N0AA 0.1(19) . . . . ?
C1M C1L C1AA C1R -173(2) . . . . ?
C1M C1L C1AA N0AA -2(2) . . . . ?
C1M C1N C1O C1P -3(2) . . . . ?
C1N C1M C0AA C1Q 2(3) . . . . ?
C1N C1M C0AA N0AA -178.0(16) . . . . ?
C1N C1O C1P C1Q 3(2) . . . . ?
C1O C1P C1Q C0AA -0.8(19) . . . . ?
C1P C1Q C0AA C1M -1(2) . . . . ?
C1P C1Q C0AA N0AA 178.2(15) . . . . ?
C1R C1W C1X C1Y -179.3(19) . . . . ?
C1R C1W C1X C29 -1(2) . . . . ?
C1S O4 C28 C19 80.5(12) . . . . ?
C1S O4 C28 C23 -102.0(12) . . . . ?
C1S C1T N4AB C1U 174(3) . . . . ?
C1T N4AB C1U C1V -73(5) . . . . ?
O8AB C1T N4AB C1U -26(6) . . . . ?
N4AB C1U C1V C1W -51(3) . . . . ?
C1U C1V C1W C1R -80(3) . . . . ?
C1U C1V C1W C1X 87(3) . . . . ?
C1V C1W C1X C1Y 13(4) . . . . ?
C1V C1W C1X C29 -168(2) . . . . ?
C1W C1R N8AB C29 6(3) . . . . ?
C1W C1R C1AA C1L 111(4) . . . . ?
C1W C1R C1AA N0AA -60(4) . . . . ?
C1W C1X C1Y C1Z 179(2) . . . . ?
C1W C1X C29 C25 179.7(19) . . . . ?
C1W C1X C29 N8AB 4(2) . . . . ?
C1X C1Y C1Z C24 0.2(14) . . . . ?
C1X C29 N8AB C1R -6(3) . . . . ?
C1Y C1X C29 C25 -1(2) . . . . ?
C1Y C1X C29 N8AB -177.3(17) . . . . ?
C1Y C1Z C24 C25 0(2) . . . . ?
C1Z C24 C25 C29 -1(3) . . . . ?
C24 C25 C29 C1X 2(3) . . . . ?
C24 C25 C29 N8AB 176(2) . . . . ?
C25 C29 N8AB C1R 179(2) . . . . ?
C29 C1X C1Y C1Z 0.3(13) . . . . ?
N8AB C1R C1W C1V 166(2) . . . . ?
N8AB C1R C1W C1X -3(3) . . . . ?
N8AB C1R C1AA C1L -61(4) . . . . ?
N8AB C1R C1AA N0AA 128(3) . . . . ?
N2AB C51B C52 O3 3(3) . . . . ?
N2AB C0 C2C C1J -166.9(13) . . . . ?
C0AA C1M C1N C1O 0(2) . . . . ?
C0AA N0AA C1AA C1L 1.7(19) . . . . ?
C0AA N0AA C1AA C1R 175.0(17) . . . . ?
C1AA C1L C1M C1N 179(2) . . . . ?
C1AA C1L C1M C0AA 1(2) . . . . ?
C1AA C1R C1W C1V -6(5) . . . . ?
C1AA C1R C1W C1X -175(3) . . . . ?
C1AA C1R N8AB C29 180(2) . . . . ?
C1AA N0AA C0AA C1M -1.1(17) . . . . ?
C1AA N0AA C0AA C1Q 179.3(16) . . . . ?
C2A C1K N2AA C51A 143(2) . . . . ?
C2A C32 C33 C34 1(3) . . . . ?
C2A C32 C33 C38 178.3(15) . . . . ?
C2A C32 C39 C31 13.7(19) . . . . ?
C2A C32 C39 N6BA -178.2(14) . . . . ?
C2D O4 C28 C19 101.6(15) . . . . ?
C2D O4 C28 C23 -80.9(15) . . . . ?
C2D C2E N4AA C2F -174(3) . . . . ?
C2E N4AA C2F C2G -86(4) . . . . ?
N4AA C2F C2G C2H -64(2) . . . . ?
O8AA C2E N4AA C2F 13(6) . . . . ?
C2F C2G C2H C2I 93(2) . . . . ?
C2F C2G C2H C2J -82(2) . . . . ?
C2G C2H C2I C2K 177.7(16) . . . . ?
C2G C2H C2I C2O 4(3) . . . . ?
C2G C2H C2J N8AA -179(2) . . . . ?
C2G C2H C2J C29A -6(3) . . . . ?
C2H C2I C2K N8AA 5(2) . . . . ?
C2H C2I C2K C2L 179.4(17) . . . . ?
C2H C2I C2O C2N 177(2) . . . . ?
C2H C2J N8AA C2K -3(3) . . . . ?
C2H C2J C29A N1A -64(2) . . . . ?
C2H C2J C29A C3A 120(2) . . . . ?
C2I C2H C2J N8AA 6(2) . . . . ?
C2I C2H C2J C29A 178.6(18) . . . . ?
C2I C2K C2L C2M 7(3) . . . . ?
C2J C2H C2I C2K -6(2) . . . . ?
C2J C2H C2I C2O -180(2) . . . . ?
C2J N8AA C2K C2I -1(3) . . . . ?
C2J N8AA C2K C2L -176.1(18) . . . . ?
N8AA C2J C29A N1A 108(3) . . . . ?
N8AA C2J C29A C3A -68(3) . . . . ?
N8AA C2K C2L C2M -179(2) . . . . ?
C2K C2I C2O C2N 4(3) . . . . ?
C2K C2L C2M C2N -6(2) . . . . ?
C2L C2M C2N C2O 6(3) . . . . ?
C2M C2N C2O C2I -5(3) . . . . ?
C2O C2I C2K N8AA 179(2) . . . . ?
C2O C2I C2K C2L -6(3) . . . . ?
C2P C2Q C2R C2S -7(2) . . . . ?
C2P C2U C3A C56B -6(4) . . . . ?
C2P C2U C3A C29A 168(2) . . . . ?
C2Q C2P C2U C2T -10(2) . . . . ?
C2Q C2P C2U C3A -178(2) . . . . ?
C2Q C2R C2S C2T 3.3(19) . . . . ?
C2R C2S C2T C2U -4(2) . . . . ?
C2R C2S C2T N1A 173.6(15) . . . . ?
C2S C2T C2U C2P 8(3) . . . . ?
C2S C2T C2U C3A 179.0(17) . . . . ?
C2S C2T N1A C29A -178.6(16) . . . . ?
C2T C2U C3A C56B -175.2(18) . . . . ?
C2T C2U C3A C29A -1(2) . . . . ?
C2T N1A C29A C2J -177.0(15) . . . . ?
C2T N1A C29A C3A 0.0(18) . . . . ?
C2U C2P C2Q C2R 10(2) . . . . ?
C2U C2T N1A C29A -0.6(17) . . . . ?
C2U C3A C29A C2J 177.5(17) . . . . ?
C2U C3A C29A N1A 1(2) . . . . ?
N1A C2T C2U C2P -170.6(15) . . . . ?
N1A C2T C2U C3A 1(2) . . . . ?
C2V C2W C2X C2Y -6(2) . . . . ?
C2W C2V C30 C33B -179.5(13) . . . . ?
C2W C2V C30 C2Z -2(2) . . . . ?
C2W C2X C2Y C2Z 3(2) . . . . ?
C2X C2Y C2Z C30 0(2) . . . . ?
C2X C2Y C2Z N5BA -176.1(16) . . . . ?
C2Y C2Z C30 C33B 177.3(13) . . . . ?
C2Y C2Z C30 C2V 0(2) . . . . ?
C2Y C2Z N5BA C31 178.9(16) . . . . ?
C30 C33B C31 N5BA -5.1(15) . . . . ?
C30 C33B C31 C39 179.3(14) . . . . ?
C30 C2V C2W C2X 5(2) . . . . ?
C30 C2Z N5BA C31 2.5(19) . . . . ?
C31 C33B C30 C2V -176.0(16) . . . . ?
C31 C33B C30 C2Z 6.5(15) . . . . ?
N5BA C2Z C30 C33B -6.0(18) . . . . ?
N5BA C2Z C30 C2V 176.4(14) . . . . ?
N5BA C31 C39 C32 82(3) . . . . ?
N5BA C31 C39 N6BA -85(2) . . . . ?
C32 C33 C34 C35 178.4(16) . . . . ?
C32 C33 C38 C37 -171.4(19) . . . . ?
C32 C33 C38 N6BA 1.4(19) . . . . ?
C33 C32 C39 C31 -166.0(15) . . . . ?
C33 C32 C39 N6BA 2.0(10) . . . . ?
C33 C34 C35 C36 -7(2) . . . . ?
C33 C38 N6BA C39 -0.3(18) . . . . ?
C34 C33 C38 C37 6(3) . . . . ?
C34 C33 C38 N6BA 179.0(16) . . . . ?
C34 C35 C36 C37 6(2) . . . . ?
C35 C36 C37 C38 1(2) . . . . ?
C36 C37 C38 C33 -7(3) . . . . ?
C36 C37 C38 N6BA -178.4(18) . . . . ?
C37 C38 N6BA C39 172(2) . . . . ?
C38 C33 C34 C35 2(2) . . . . ?
C38 N6BA C39 C31 167.6(15) . . . . ?
C38 N6BA C39 C32 -1.1(11) . . . . ?
C39 C31 N5BA C2Z 176(2) . . . . ?
C39 C32 C33 C34 -179.4(16) . . . . ?
C39 C32 C33 C38 -2.0(16) . . . . ?
N2AA C1K C2A C32 176.6(12) . . . . ?
C29A C2J N8AA C2K -175(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.707 -0.522 -0.195 4321.5 1380.0 ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DMSO, ethanol'
