# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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. 
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#######################################################################

data_pep1_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1542080'
_audit_update_record             
;
2017-04-04 deposited with the CCDC.
2018-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C62 H95 N8 O14'
_chemical_formula_weight         1176.45

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0192 0.0096 '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 0.0330 0.0189 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0517 0.0336 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

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

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

_cell_length_a                   12.0777(4)
_cell_length_b                   21.0362(6)
_cell_length_c                   14.3712(5)
_cell_angle_alpha                90
_cell_angle_beta                 107.602(3)
_cell_angle_gamma                90
_cell_volume                     3480.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    10639
_cell_measurement_theta_min      3.8470
_cell_measurement_theta_max      70.9970

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.123
_exptl_crystal_F_000             1270
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    0.623
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.40491
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rigaku FRX rotating anode'
_diffrn_measurement_device_type  
;
AFC11 (Right): Eulerian 3 circle
;
_diffrn_detector                 PILT
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_reflns_number            31697
_diffrn_reflns_av_unetI/netI     0.0808
_diffrn_reflns_av_R_equivalents  0.0910
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.226
_diffrn_reflns_theta_max         65.083
_diffrn_reflns_theta_full        65.083
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.977
_reflns_number_total             11585
_reflns_number_gt                8664
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.917
_reflns_Friedel_fraction_max     0.964
_reflns_Friedel_fraction_full    0.964

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

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Shelxle (Dittrich and coll, 2011)'
_computing_publication_material  ?
_refine_special_details          ', SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1389P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2782 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.1(3)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         11585
_refine_ls_number_parameters     773
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0828
_refine_ls_wR_factor_ref         0.2360
_refine_ls_wR_factor_gt          0.2174
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.8657(12) 0.4807(7) 0.9098(8) 0.114(4) Uani 1 1 d . . . . .
H1AA H 0.799296 0.507097 0.904843 0.172 Uiso 1 1 calc R U . . .
H1AB H 0.935386 0.504824 0.937505 0.172 Uiso 1 1 calc R U . . .
H1AC H 0.864600 0.444850 0.950776 0.172 Uiso 1 1 calc R U . . .
C1B C 0.071(2) 0.6142(11) -0.1344(10) 0.204(10) Uani 1 1 d . . . . .
H1BA H -0.002253 0.593146 -0.158273 0.306 Uiso 1 1 calc R U . . .
H1BB H 0.130418 0.588634 -0.148239 0.306 Uiso 1 1 calc R U . . .
H1BC H 0.067536 0.654725 -0.166017 0.306 Uiso 1 1 calc R U . . .
O2A O 0.8624(6) 0.4588(3) 0.8138(4) 0.0855(18) Uani 1 1 d . . . . .
O2B O 0.1003(7) 0.6237(4) -0.0273(5) 0.107(2) Uani 1 1 d . . . . .
C3A C 0.9483(10) 0.4197(5) 0.8102(7) 0.087(3) Uani 1 1 d . . . . .
O4A O 1.0236(10) 0.4040(6) 0.8814(5) 0.158(5) Uani 1 1 d . . . . .
C3B C 0.2060(9) 0.6483(4) 0.0171(7) 0.078(2) Uani 1 1 d . . . . .
C5A C 0.9387(7) 0.3967(4) 0.7092(6) 0.067(2) Uani 1 1 d . . . . .
O4B O 0.2730(8) 0.6681(3) -0.0251(6) 0.107(2) Uani 1 1 d . . . . .
C6A C 1.0610(7) 0.3843(4) 0.7018(7) 0.073(2) Uani 1 1 d . . . . .
H6AA H 1.055325 0.368127 0.638040 0.110 Uiso 1 1 calc R U . . .
H6AB H 1.100044 0.353834 0.750293 0.110 Uiso 1 1 calc R U . . .
H6AC H 1.104248 0.423377 0.712303 0.110 Uiso 1 1 calc R U . . .
C5B C 0.2256(6) 0.6539(3) 0.1241(5) 0.0552(17) Uani 1 1 d . . . . .
C7A C 0.8682(8) 0.3345(4) 0.6898(9) 0.089(3) Uani 1 1 d . . . . .
H7AA H 0.870640 0.316459 0.629039 0.133 Uiso 1 1 calc R U . . .
H7AB H 0.789111 0.343218 0.686420 0.133 Uiso 1 1 calc R U . . .
H7AC H 0.901029 0.304945 0.741751 0.133 Uiso 1 1 calc R U . . .
C6B C 0.3535(8) 0.6697(5) 0.1763(8) 0.086(3) Uani 1 1 d . . . . .
H6BA H 0.366257 0.670744 0.245522 0.129 Uiso 1 1 calc R U . . .
H6BB H 0.371867 0.710508 0.154800 0.129 Uiso 1 1 calc R U . . .
H6BC H 0.402275 0.637873 0.161125 0.129 Uiso 1 1 calc R U . . .
N8A N 0.8759(5) 0.4426(3) 0.6368(4) 0.0546(14) Uani 1 1 d . . . . .
H8A H 0.812712 0.431231 0.593392 0.065 Uiso 1 1 calc R U . . .
C7B C 0.1528(9) 0.7065(4) 0.1447(8) 0.082(3) Uani 1 1 d . . . . .
H7BA H 0.163288 0.708554 0.213564 0.122 Uiso 1 1 calc R U . . .
H7BB H 0.072475 0.698608 0.110514 0.122 Uiso 1 1 calc R U . . .
H7BC H 0.175886 0.746191 0.123159 0.122 Uiso 1 1 calc R U . . .
C9A C 0.9145(6) 0.5021(3) 0.6363(5) 0.0507(15) Uani 1 1 d . . . . .
N8B N 0.1912(5) 0.5952(3) 0.1617(4) 0.0534(13) Uani 1 1 d . . . . .
H8B H 0.145890 0.597055 0.197667 0.064 Uiso 1 1 calc R U . . .
O10A O 1.0069(5) 0.5202(3) 0.6939(4) 0.0693(14) Uani 1 1 d . . . . .
C9B C 0.2282(5) 0.5391(3) 0.1416(5) 0.0525(15) Uani 1 1 d . . . . .
C11A C 0.8439(5) 0.5487(3) 0.5604(4) 0.0433(13) Uani 1 1 d . . . . .
H11A H 0.885337 0.553999 0.511828 0.052 Uiso 1 1 calc R U . . .
O10B O 0.2873(4) 0.5348(2) 0.0857(4) 0.0656(13) Uani 1 1 d . . . . .
C12A C 0.8399(6) 0.6136(4) 0.6049(5) 0.0549(16) Uani 1 1 d . . . . .
H12A H 0.777450 0.614222 0.634389 0.066 Uiso 1 1 calc R U . . .
H12B H 0.912203 0.620749 0.656343 0.066 Uiso 1 1 calc R U . . .
C11B C 0.2020(6) 0.4801(4) 0.1916(5) 0.0568(17) Uani 1 1 d . . . . .
H11B H 0.276619 0.464879 0.234669 0.068 Uiso 1 1 calc R U . . .
C13A C 0.8217(6) 0.6661(3) 0.5325(5) 0.0549(16) Uani 1 1 d . . . . .
C12B C 0.1538(6) 0.4270(4) 0.1178(5) 0.0600(18) Uani 1 1 d . . . . .
H12C H 0.072460 0.435745 0.085202 0.072 Uiso 1 1 calc R U . . .
H12D H 0.193932 0.428404 0.068623 0.072 Uiso 1 1 calc R U . . .
C14A C 0.9181(7) 0.6987(4) 0.5204(8) 0.080(2) Uani 1 1 d . . . . .
H14A H 0.992544 0.688407 0.559343 0.096 Uiso 1 1 calc R U . . .
C13B C 0.1637(7) 0.3612(4) 0.1583(6) 0.0645(19) Uani 1 1 d . . . . .
C15A C 0.9029(8) 0.7457(5) 0.4516(9) 0.095(3) Uani 1 1 d . . . . .
H15A H 0.967310 0.765179 0.441187 0.115 Uiso 1 1 calc R U . . .
C14B C 0.1293(10) 0.3128(5) 0.0921(8) 0.088(3) Uani 1 1 d . . . . .
H14B H 0.106308 0.321649 0.025588 0.106 Uiso 1 1 calc R U . . .
C16A C 0.7919(7) 0.7642(4) 0.3972(8) 0.081(3) Uani 1 1 d . . . . .
H16A H 0.781806 0.797682 0.353145 0.097 Uiso 1 1 calc R U . . .
C15B C 0.1285(13) 0.2516(5) 0.1232(9) 0.117(4) Uani 1 1 d . . . . .
H15B H 0.099817 0.219236 0.078360 0.140 Uiso 1 1 calc R U . . .
C17A C 0.6976(7) 0.7332(4) 0.4087(6) 0.0651(19) Uani 1 1 d . . . . .
H17A H 0.623282 0.744983 0.371196 0.078 Uiso 1 1 calc R U . . .
C16B C 0.1712(13) 0.2377(6) 0.2235(10) 0.120(4) Uani 1 1 d . . . . .
H16B H 0.180910 0.195568 0.244079 0.144 Uiso 1 1 calc R U . . .
C18A C 0.7121(6) 0.6850(3) 0.4750(5) 0.0544(16) Uani 1 1 d . . . . .
H18A H 0.646929 0.664305 0.481850 0.065 Uiso 1 1 calc R U . . .
C17B C 0.1976(9) 0.2839(5) 0.2884(8) 0.088(3) Uani 1 1 d . . . . .
H17B H 0.216689 0.274953 0.354722 0.105 Uiso 1 1 calc R U . . .
N19A N 0.7269(4) 0.5258(2) 0.5075(4) 0.0418(11) Uani 1 1 d . . . . .
H19A H 0.669632 0.536019 0.528378 0.050 Uiso 1 1 calc R U . . .
C18B C 0.1965(8) 0.3458(4) 0.2561(7) 0.074(2) Uani 1 1 d . . . . .
H18B H 0.218674 0.378203 0.301985 0.089 Uiso 1 1 calc R U . . .
C20A C 0.7075(5) 0.4903(3) 0.4293(4) 0.0427(13) Uani 1 1 d . . . . .
N19B N 0.1283(4) 0.4914(3) 0.2532(4) 0.0495(13) Uani 1 1 d . . . . .
H19B H 0.054327 0.486355 0.230115 0.059 Uiso 1 1 calc R U . . .
O21A O 0.7830(3) 0.4712(2) 0.3950(3) 0.0481(10) Uani 1 1 d . . . . .
C20B C 0.1749(5) 0.5095(3) 0.3446(5) 0.0517(16) Uani 1 1 d . . . . .
C22A C 0.5776(5) 0.4758(3) 0.3747(4) 0.0427(13) Uani 1 1 d . . . . .
O21B O 0.2792(4) 0.5208(3) 0.3821(4) 0.0638(13) Uani 1 1 d . . . . .
C23A C 0.5324(6) 0.5347(4) 0.3114(5) 0.0541(16) Uani 1 1 d . . . . .
H23A H 0.453286 0.527738 0.272835 0.081 Uiso 1 1 calc R U . . .
H23B H 0.579265 0.542054 0.269132 0.081 Uiso 1 1 calc R U . . .
H23C H 0.536442 0.570987 0.352742 0.081 Uiso 1 1 calc R U . . .
C22B C 0.0936(5) 0.5141(4) 0.4092(5) 0.0543(16) Uani 1 1 d . . . . .
C24A C 0.5667(6) 0.4164(4) 0.3122(6) 0.0571(17) Uani 1 1 d . . . . .
H24A H 0.486115 0.408236 0.279204 0.086 Uiso 1 1 calc R U . . .
H24B H 0.599672 0.380840 0.352969 0.086 Uiso 1 1 calc R U . . .
H24C H 0.607236 0.422715 0.264862 0.086 Uiso 1 1 calc R U . . .
C23B C 0.0844(6) 0.4465(4) 0.4466(6) 0.062(2) Uani 1 1 d . . . . .
H23D H 0.029810 0.446089 0.483173 0.094 Uiso 1 1 calc R U . . .
H23E H 0.159171 0.433089 0.487784 0.094 Uiso 1 1 calc R U . . .
H23F H 0.058557 0.417974 0.392115 0.094 Uiso 1 1 calc R U . . .
N25A N 0.5113(4) 0.4694(3) 0.4433(4) 0.0473(12) Uani 1 1 d . . . . .
H25A H 0.451536 0.493442 0.435138 0.057 Uiso 1 1 calc R U . . .
C24B C 0.1413(6) 0.5598(4) 0.4921(6) 0.068(2) Uani 1 1 d . . . . .
H24D H 0.094152 0.558487 0.535171 0.101 Uiso 1 1 calc R U . . .
H24E H 0.140671 0.602036 0.466699 0.101 Uiso 1 1 calc R U . . .
H24F H 0.219530 0.547981 0.527340 0.101 Uiso 1 1 calc R U . . .
C26A C 0.5364(6) 0.4290(3) 0.5175(5) 0.0535(16) Uani 1 1 d . . . . .
N25B N -0.0243(4) 0.5338(3) 0.3520(4) 0.0468(12) Uani 1 1 d . . . . .
H25B H -0.081454 0.509870 0.353585 0.056 Uiso 1 1 calc R U . . .
O27A O 0.6285(4) 0.3986(2) 0.5432(4) 0.0609(12) Uani 1 1 d . . . . .
C26B C -0.0476(6) 0.5861(3) 0.2982(5) 0.0513(15) Uani 1 1 d . . . . .
C28A C 0.4440(7) 0.4226(5) 0.5706(6) 0.069(2) Uani 1 1 d . . . . .
H28A H 0.384724 0.454529 0.544422 0.082 Uiso 1 1 calc R U . . .
H28B H 0.407264 0.381371 0.554632 0.082 Uiso 1 1 calc R U . . .
O27B O 0.0302(4) 0.6192(2) 0.2807(4) 0.0622(13) Uani 1 1 d . . . . .
C29A C 0.4843(6) 0.4292(4) 0.6801(6) 0.0649(19) Uani 1 1 d . . . . .
C28B C -0.1747(5) 0.6058(3) 0.2660(5) 0.0540(16) Uani 1 1 d . . . . .
H28C H -0.184732 0.638942 0.309604 0.065 Uiso 1 1 calc R U . . .
H28D H -0.220656 0.569597 0.274169 0.065 Uiso 1 1 calc R U . . .
C30A C 0.3812(8) 0.4199(6) 0.7216(7) 0.089(3) Uani 1 1 d . . . . .
H30A H 0.348077 0.460767 0.729511 0.106 Uiso 1 1 calc R U . . .
H30B H 0.321266 0.394473 0.676888 0.106 Uiso 1 1 calc R U . . .
C29B C -0.2240(6) 0.6297(3) 0.1616(6) 0.0566(17) Uani 1 1 d . . . . .
C31A C 0.4221(10) 0.3886(10) 0.8134(8) 0.133(6) Uani 1 1 d . . . . .
H31A H 0.386383 0.389065 0.862400 0.160 Uiso 1 1 calc R U . . .
C30B C -0.1694(7) 0.6926(4) 0.1401(7) 0.069(2) Uani 1 1 d . . . . .
H30C H -0.111929 0.707844 0.198772 0.083 Uiso 1 1 calc R U . . .
H30D H -0.131492 0.685804 0.090320 0.083 Uiso 1 1 calc R U . . .
C32A C 0.5262(18) 0.3570(7) 0.8173(10) 0.157(7) Uani 1 1 d . . . . .
H32A H 0.513612 0.311379 0.815729 0.189 Uiso 1 1 calc R U . . .
H32B H 0.585341 0.367315 0.877949 0.189 Uiso 1 1 calc R U . . .
C31B C -0.2668(8) 0.7413(5) 0.1050(9) 0.089(3) Uani 1 1 d . . . . .
H31B H -0.269964 0.769130 0.157922 0.107 Uiso 1 1 calc R U . . .
H31C H -0.255563 0.766895 0.052444 0.107 Uiso 1 1 calc R U . . .
C33A C 0.5680(9) 0.3763(4) 0.7314(7) 0.076(2) Uani 1 1 d . . . . .
H33A H 0.564324 0.340708 0.687731 0.091 Uiso 1 1 calc R U . . .
H33B H 0.647214 0.391930 0.753854 0.091 Uiso 1 1 calc R U . . .
C32B C -0.3770(8) 0.7021(5) 0.0694(7) 0.080(2) Uani 1 1 d . . . . .
H32C H -0.388389 0.686707 0.003494 0.096 Uiso 1 1 calc R U . . .
H32D H -0.444492 0.726505 0.070983 0.096 Uiso 1 1 calc R U . . .
C34A C 0.5422(6) 0.4940(4) 0.7104(6) 0.0604(18) Uani 1 1 d . . . . .
H34A H 0.576021 0.494659 0.780806 0.072 Uiso 1 1 calc R U . . .
H34B H 0.604923 0.498831 0.681853 0.072 Uiso 1 1 calc R U . . .
C33B C -0.3543(6) 0.6472(4) 0.1423(6) 0.0617(18) Uani 1 1 d . . . . .
H33C H -0.403811 0.611215 0.115272 0.074 Uiso 1 1 calc R U . . .
H33D H -0.368841 0.660242 0.202346 0.074 Uiso 1 1 calc R U . . .
N35A N 0.4630(6) 0.5481(3) 0.6810(6) 0.076(2) Uani 1 1 d . . . . .
H35A H 0.404284 0.550428 0.702897 0.091 Uiso 1 1 calc R U . . .
C34B C -0.2120(7) 0.5784(4) 0.0886(6) 0.0611(18) Uani 1 1 d . . . . .
H34C H -0.244398 0.594867 0.022981 0.073 Uiso 1 1 calc R U . . .
H34D H -0.129975 0.570580 0.098837 0.073 Uiso 1 1 calc R U . . .
C36A C 0.4778(6) 0.5935(3) 0.6226(5) 0.0551(17) Uani 1 1 d . . . . .
N35B N -0.2676(5) 0.5186(3) 0.0953(5) 0.0634(16) Uani 1 1 d . . . . .
H35B H -0.341994 0.518025 0.081361 0.076 Uiso 1 1 calc R U . . .
O37A O 0.5503(4) 0.5946(2) 0.5794(4) 0.0575(11) Uani 1 1 d . . . . .
C36B C -0.2097(6) 0.4638(3) 0.1220(5) 0.0533(16) Uani 1 1 d . . . . .
O38A O 0.3960(4) 0.6398(2) 0.6147(4) 0.0605(12) Uani 1 1 d . . . . .
O37B O -0.1051(4) 0.4588(3) 0.1459(4) 0.0620(13) Uani 1 1 d . . . . .
C39A C 0.3961(6) 0.7001(3) 0.5622(6) 0.0624(19) Uani 1 1 d . . . . .
O38B O -0.2846(4) 0.4155(2) 0.1166(4) 0.0567(12) Uani 1 1 d . . . . .
C40A C 0.2918(8) 0.7337(4) 0.5795(8) 0.085(3) Uani 1 1 d . . . . .
H40A H 0.278607 0.773329 0.544702 0.127 Uiso 1 1 calc R U . . .
H40B H 0.307263 0.741632 0.648004 0.127 Uiso 1 1 calc R U . . .
H40C H 0.224216 0.707300 0.556556 0.127 Uiso 1 1 calc R U . . .
C39B C -0.2410(7) 0.3497(3) 0.1363(6) 0.0603(18) Uani 1 1 d . . . . .
C41A C 0.3767(7) 0.6877(4) 0.4563(7) 0.072(2) Uani 1 1 d . . . . .
H41A H 0.362535 0.727204 0.421249 0.107 Uiso 1 1 calc R U . . .
H41B H 0.310765 0.660243 0.432018 0.107 Uiso 1 1 calc R U . . .
H41C H 0.444287 0.667724 0.447532 0.107 Uiso 1 1 calc R U . . .
C40B C -0.3549(7) 0.3126(4) 0.1204(6) 0.070(2) Uani 1 1 d . . . . .
H40D H -0.339674 0.267801 0.119599 0.105 Uiso 1 1 calc R U . . .
H40E H -0.409332 0.324810 0.059209 0.105 Uiso 1 1 calc R U . . .
H40F H -0.386906 0.321879 0.172417 0.105 Uiso 1 1 calc R U . . .
C42A C 0.5063(7) 0.7360(4) 0.6088(7) 0.080(2) Uani 1 1 d . . . . .
H42A H 0.503146 0.776494 0.577362 0.119 Uiso 1 1 calc R U . . .
H42B H 0.571233 0.712154 0.602069 0.119 Uiso 1 1 calc R U . . .
H42C H 0.515019 0.742278 0.676818 0.119 Uiso 1 1 calc R U . . .
C42B C -0.1627(7) 0.3431(4) 0.2390(6) 0.071(2) Uani 1 1 d . . . . .
H42D H -0.152920 0.298925 0.256108 0.107 Uiso 1 1 calc R U . . .
H42E H -0.196702 0.364635 0.282635 0.107 Uiso 1 1 calc R U . . .
H42F H -0.088496 0.361642 0.244052 0.107 Uiso 1 1 calc R U . . .
C41B C -0.1842(9) 0.3300(5) 0.0597(8) 0.083(3) Uani 1 1 d . . . . .
H41D H -0.161898 0.286056 0.068777 0.125 Uiso 1 1 calc R U . . .
H41E H -0.116639 0.355671 0.066093 0.125 Uiso 1 1 calc R U . . .
H41F H -0.238259 0.335714 -0.004241 0.125 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1A O2A 1.443(12) . ?
C1A H1AA 0.9600 . ?
C1A H1AB 0.9600 . ?
C1A H1AC 0.9600 . ?
C1B O2B 1.486(17) . ?
C1B H1BA 0.9600 . ?
C1B H1BB 0.9600 . ?
C1B H1BC 0.9600 . ?
O2A C3A 1.337(11) . ?
O2B C3B 1.346(13) . ?
C3A O4A 1.191(12) . ?
C3A C5A 1.501(14) . ?
C3B O4B 1.221(12) . ?
C3B C5B 1.489(13) . ?
C5A N8A 1.454(10) . ?
C5A C6A 1.536(11) . ?
C5A C7A 1.539(13) . ?
C6A H6AA 0.9600 . ?
C6A H6AB 0.9600 . ?
C6A H6AC 0.9600 . ?
C5B N8B 1.457(9) . ?
C5B C7B 1.499(11) . ?
C5B C6B 1.535(12) . ?
C7A H7AA 0.9600 . ?
C7A H7AB 0.9600 . ?
C7A H7AC 0.9600 . ?
C6B H6BA 0.9600 . ?
C6B H6BB 0.9600 . ?
C6B H6BC 0.9600 . ?
N8A C9A 1.336(9) . ?
N8A H8A 0.8600 . ?
C7B H7BA 0.9600 . ?
C7B H7BB 0.9600 . ?
C7B H7BC 0.9600 . ?
C9A O10A 1.232(8) . ?
C9A C11A 1.523(10) . ?
N8B C9B 1.324(9) . ?
N8B H8B 0.8600 . ?
C9B O10B 1.229(8) . ?
C9B C11B 1.515(10) . ?
C11A N19A 1.469(8) . ?
C11A C12A 1.514(9) . ?
C11A H11A 0.9800 . ?
C12A C13A 1.488(11) . ?
C12A H12A 0.9700 . ?
C12A H12B 0.9700 . ?
C11B N19B 1.453(9) . ?
C11B C12B 1.529(11) . ?
C11B H11B 0.9800 . ?
C13A C18A 1.390(10) . ?
C13A C14A 1.406(11) . ?
C12B C13B 1.492(11) . ?
C12B H12C 0.9700 . ?
C12B H12D 0.9700 . ?
C14A C15A 1.370(14) . ?
C14A H14A 0.9300 . ?
C13B C14B 1.370(14) . ?
C13B C18B 1.379(12) . ?
C15A C16A 1.388(13) . ?
C15A H15A 0.9300 . ?
C14B C15B 1.363(15) . ?
C14B H14B 0.9300 . ?
C16A C17A 1.364(11) . ?
C16A H16A 0.9300 . ?
C15B C16B 1.406(17) . ?
C15B H15B 0.9300 . ?
C17A C18A 1.367(11) . ?
C17A H17A 0.9300 . ?
C16B C17B 1.318(17) . ?
C16B H16B 0.9300 . ?
C18A H18A 0.9300 . ?
C17B C18B 1.381(13) . ?
C17B H17B 0.9300 . ?
N19A C20A 1.310(8) . ?
N19A H19A 0.8600 . ?
C18B H18B 0.9300 . ?
C20A O21A 1.229(7) . ?
C20A C22A 1.557(9) . ?
N19B C20B 1.318(9) . ?
N19B H19B 0.8600 . ?
C20B O21B 1.235(8) . ?
C20B C22B 1.546(9) . ?
C22A N25A 1.453(8) . ?
C22A C24A 1.520(9) . ?
C22A C23A 1.536(9) . ?
C23A H23A 0.9600 . ?
C23A H23B 0.9600 . ?
C23A H23C 0.9600 . ?
C22B N25B 1.471(8) . ?
C22B C24B 1.503(11) . ?
C22B C23B 1.537(11) . ?
C24A H24A 0.9600 . ?
C24A H24B 0.9600 . ?
C24A H24C 0.9600 . ?
C23B H23D 0.9600 . ?
C23B H23E 0.9600 . ?
C23B H23F 0.9600 . ?
N25A C26A 1.326(9) . ?
N25A H25A 0.8600 . ?
C24B H24D 0.9600 . ?
C24B H24E 0.9600 . ?
C24B H24F 0.9600 . ?
C26A O27A 1.238(8) . ?
C26A C28A 1.536(10) . ?
N25B C26B 1.325(9) . ?
N25B H25B 0.8600 . ?
C26B O27B 1.255(8) . ?
C26B C28B 1.521(9) . ?
C28A C29A 1.507(12) . ?
C28A H28A 0.9700 . ?
C28A H28B 0.9700 . ?
C29A C33A 1.532(12) . ?
C29A C34A 1.533(12) . ?
C29A C30A 1.547(11) . ?
C28B C29B 1.522(11) . ?
C28B H28C 0.9700 . ?
C28B H28D 0.9700 . ?
C30A C31A 1.422(16) . ?
C30A H30A 0.9700 . ?
C30A H30B 0.9700 . ?
C29B C34B 1.542(11) . ?
C29B C30B 1.551(10) . ?
C29B C33B 1.558(10) . ?
C31A C32A 1.41(2) . ?
C31A H31A 0.9300 . ?
C30B C31B 1.525(12) . ?
C30B H30C 0.9700 . ?
C30B H30D 0.9700 . ?
C32A C33A 1.523(13) . ?
C32A H32A 0.9700 . ?
C32A H32B 0.9700 . ?
C31B C32B 1.517(14) . ?
C31B H31B 0.9700 . ?
C31B H31C 0.9700 . ?
C33A H33A 0.9700 . ?
C33A H33B 0.9700 . ?
C32B C33B 1.527(11) . ?
C32B H32C 0.9700 . ?
C32B H32D 0.9700 . ?
C34A N35A 1.465(10) . ?
C34A H34A 0.9700 . ?
C34A H34B 0.9700 . ?
C33B H33C 0.9700 . ?
C33B H33D 0.9700 . ?
N35A C36A 1.318(10) . ?
N35A H35A 0.8600 . ?
C34B N35B 1.442(10) . ?
C34B H34C 0.9700 . ?
C34B H34D 0.9700 . ?
C36A O37A 1.218(8) . ?
C36A O38A 1.368(8) . ?
N35B C36B 1.343(10) . ?
N35B H35B 0.8600 . ?
C36B O37B 1.209(8) . ?
C36B O38B 1.346(9) . ?
O38A C39A 1.475(9) . ?
C39A C41A 1.490(12) . ?
C39A C42A 1.501(11) . ?
C39A C40A 1.529(10) . ?
O38B C39B 1.479(9) . ?
C40A H40A 0.9600 . ?
C40A H40B 0.9600 . ?
C40A H40C 0.9600 . ?
C39B C42B 1.500(12) . ?
C39B C41B 1.520(11) . ?
C39B C40B 1.538(11) . ?
C41A H41A 0.9600 . ?
C41A H41B 0.9600 . ?
C41A H41C 0.9600 . ?
C40B H40D 0.9600 . ?
C40B H40E 0.9600 . ?
C40B H40F 0.9600 . ?
C42A H42A 0.9600 . ?
C42A H42B 0.9600 . ?
C42A H42C 0.9600 . ?
C42B H42D 0.9600 . ?
C42B H42E 0.9600 . ?
C42B H42F 0.9600 . ?
C41B H41D 0.9600 . ?
C41B H41E 0.9600 . ?
C41B H41F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2A C1A H1AA 109.5 . . ?
O2A C1A H1AB 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
O2A C1A H1AC 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
O2B C1B H1BA 109.5 . . ?
O2B C1B H1BB 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
O2B C1B H1BC 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
C3A O2A C1A 115.9(8) . . ?
C3B O2B C1B 115.7(13) . . ?
O4A C3A O2A 122.5(9) . . ?
O4A C3A C5A 123.8(9) . . ?
O2A C3A C5A 113.7(8) . . ?
O4B C3B O2B 124.9(9) . . ?
O4B C3B C5B 124.3(10) . . ?
O2B C3B C5B 110.6(8) . . ?
N8A C5A C3A 110.5(7) . . ?
N8A C5A C6A 111.5(6) . . ?
C3A C5A C6A 109.1(8) . . ?
N8A C5A C7A 107.1(7) . . ?
C3A C5A C7A 109.0(8) . . ?
C6A C5A C7A 109.6(7) . . ?
C5A C6A H6AA 109.5 . . ?
C5A C6A H6AB 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
C5A C6A H6AC 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
N8B C5B C3B 110.0(6) . . ?
N8B C5B C7B 107.6(6) . . ?
C3B C5B C7B 110.0(7) . . ?
N8B C5B C6B 111.2(6) . . ?
C3B C5B C6B 110.1(7) . . ?
C7B C5B C6B 107.9(8) . . ?
C5A C7A H7AA 109.5 . . ?
C5A C7A H7AB 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
C5A C7A H7AC 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C5B C6B H6BA 109.5 . . ?
C5B C6B H6BB 109.5 . . ?
H6BA C6B H6BB 109.5 . . ?
C5B C6B H6BC 109.5 . . ?
H6BA C6B H6BC 109.5 . . ?
H6BB C6B H6BC 109.5 . . ?
C9A N8A C5A 121.2(6) . . ?
C9A N8A H8A 119.4 . . ?
C5A N8A H8A 119.4 . . ?
C5B C7B H7BA 109.5 . . ?
C5B C7B H7BB 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
C5B C7B H7BC 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
O10A C9A N8A 122.2(7) . . ?
O10A C9A C11A 118.7(6) . . ?
N8A C9A C11A 119.1(6) . . ?
C9B N8B C5B 121.4(5) . . ?
C9B N8B H8B 119.3 . . ?
C5B N8B H8B 119.3 . . ?
O10B C9B N8B 120.7(6) . . ?
O10B C9B C11B 119.6(6) . . ?
N8B C9B C11B 119.6(6) . . ?
N19A C11A C12A 111.4(5) . . ?
N19A C11A C9A 113.7(5) . . ?
C12A C11A C9A 111.1(5) . . ?
N19A C11A H11A 106.7 . . ?
C12A C11A H11A 106.7 . . ?
C9A C11A H11A 106.7 . . ?
C13A C12A C11A 112.9(6) . . ?
C13A C12A H12A 109.0 . . ?
C11A C12A H12A 109.0 . . ?
C13A C12A H12B 109.0 . . ?
C11A C12A H12B 109.0 . . ?
H12A C12A H12B 107.8 . . ?
N19B C11B C9B 114.1(6) . . ?
N19B C11B C12B 111.6(6) . . ?
C9B C11B C12B 111.1(6) . . ?
N19B C11B H11B 106.5 . . ?
C9B C11B H11B 106.5 . . ?
C12B C11B H11B 106.5 . . ?
C18A C13A C14A 117.5(7) . . ?
C18A C13A C12A 122.7(6) . . ?
C14A C13A C12A 119.8(7) . . ?
C13B C12B C11B 116.0(6) . . ?
C13B C12B H12C 108.3 . . ?
C11B C12B H12C 108.3 . . ?
C13B C12B H12D 108.3 . . ?
C11B C12B H12D 108.3 . . ?
H12C C12B H12D 107.4 . . ?
C15A C14A C13A 120.4(8) . . ?
C15A C14A H14A 119.8 . . ?
C13A C14A H14A 119.8 . . ?
C14B C13B C18B 117.8(8) . . ?
C14B C13B C12B 116.6(7) . . ?
C18B C13B C12B 125.5(8) . . ?
C14A C15A C16A 120.3(8) . . ?
C14A C15A H15A 119.9 . . ?
C16A C15A H15A 119.9 . . ?
C15B C14B C13B 120.3(10) . . ?
C15B C14B H14B 119.8 . . ?
C13B C14B H14B 119.8 . . ?
C17A C16A C15A 119.8(8) . . ?
C17A C16A H16A 120.1 . . ?
C15A C16A H16A 120.1 . . ?
C14B C15B C16B 119.8(12) . . ?
C14B C15B H15B 120.1 . . ?
C16B C15B H15B 120.1 . . ?
C16A C17A C18A 120.2(8) . . ?
C16A C17A H17A 119.9 . . ?
C18A C17A H17A 119.9 . . ?
C17B C16B C15B 120.4(10) . . ?
C17B C16B H16B 119.8 . . ?
C15B C16B H16B 119.8 . . ?
C17A C18A C13A 121.6(7) . . ?
C17A C18A H18A 119.2 . . ?
C13A C18A H18A 119.2 . . ?
C16B C17B C18B 118.8(10) . . ?
C16B C17B H17B 120.6 . . ?
C18B C17B H17B 120.6 . . ?
C20A N19A C11A 121.7(5) . . ?
C20A N19A H19A 119.2 . . ?
C11A N19A H19A 119.2 . . ?
C13B C18B C17B 122.3(10) . . ?
C13B C18B H18B 118.8 . . ?
C17B C18B H18B 118.8 . . ?
O21A C20A N19A 124.7(6) . . ?
O21A C20A C22A 119.4(5) . . ?
N19A C20A C22A 115.8(5) . . ?
C20B N19B C11B 119.9(5) . . ?
C20B N19B H19B 120.1 . . ?
C11B N19B H19B 120.1 . . ?
O21B C20B N19B 124.3(6) . . ?
O21B C20B C22B 118.3(6) . . ?
N19B C20B C22B 117.3(5) . . ?
N25A C22A C24A 110.9(5) . . ?
N25A C22A C23A 107.8(5) . . ?
C24A C22A C23A 111.1(5) . . ?
N25A C22A C20A 110.8(5) . . ?
C24A C22A C20A 110.7(5) . . ?
C23A C22A C20A 105.3(5) . . ?
C22A C23A H23A 109.5 . . ?
C22A C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
C22A C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
N25B C22B C24B 109.7(6) . . ?
N25B C22B C23B 107.2(5) . . ?
C24B C22B C23B 111.4(6) . . ?
N25B C22B C20B 111.4(5) . . ?
C24B C22B C20B 110.9(5) . . ?
C23B C22B C20B 106.1(6) . . ?
C22A C24A H24A 109.5 . . ?
C22A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
C22A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C22B C23B H23D 109.5 . . ?
C22B C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
C22B C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C26A N25A C22A 124.5(5) . . ?
C26A N25A H25A 117.7 . . ?
C22A N25A H25A 117.7 . . ?
C22B C24B H24D 109.5 . . ?
C22B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C22B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
O27A C26A N25A 122.5(6) . . ?
O27A C26A C28A 121.9(6) . . ?
N25A C26A C28A 115.5(6) . . ?
C26B N25B C22B 123.9(5) . . ?
C26B N25B H25B 118.1 . . ?
C22B N25B H25B 118.1 . . ?
O27B C26B N25B 122.6(6) . . ?
O27B C26B C28B 122.4(6) . . ?
N25B C26B C28B 114.9(6) . . ?
C29A C28A C26A 117.2(6) . . ?
C29A C28A H28A 108.0 . . ?
C26A C28A H28A 108.0 . . ?
C29A C28A H28B 108.0 . . ?
C26A C28A H28B 108.0 . . ?
H28A C28A H28B 107.3 . . ?
C28A C29A C33A 113.2(8) . . ?
C28A C29A C34A 110.7(7) . . ?
C33A C29A C34A 109.3(7) . . ?
C28A C29A C30A 110.3(7) . . ?
C33A C29A C30A 102.3(7) . . ?
C34A C29A C30A 110.8(7) . . ?
C26B C28B C29B 116.6(5) . . ?
C26B C28B H28C 108.1 . . ?
C29B C28B H28C 108.1 . . ?
C26B C28B H28D 108.1 . . ?
C29B C28B H28D 108.1 . . ?
H28C C28B H28D 107.3 . . ?
C31A C30A C29A 108.8(9) . . ?
C31A C30A H30A 109.9 . . ?
C29A C30A H30A 109.9 . . ?
C31A C30A H30B 109.9 . . ?
C29A C30A H30B 109.9 . . ?
H30A C30A H30B 108.3 . . ?
C28B C29B C34B 110.4(6) . . ?
C28B C29B C30B 114.5(7) . . ?
C34B C29B C30B 109.2(6) . . ?
C28B C29B C33B 109.1(6) . . ?
C34B C29B C33B 110.1(7) . . ?
C30B C29B C33B 103.3(6) . . ?
C32A C31A C30A 108.1(9) . . ?
C32A C31A H31A 126.0 . . ?
C30A C31A H31A 126.0 . . ?
C31B C30B C29B 107.9(6) . . ?
C31B C30B H30C 110.1 . . ?
C29B C30B H30C 110.1 . . ?
C31B C30B H30D 110.1 . . ?
C29B C30B H30D 110.1 . . ?
H30C C30B H30D 108.4 . . ?
C31A C32A C33A 110.6(10) . . ?
C31A C32A H32A 109.5 . . ?
C33A C32A H32A 109.5 . . ?
C31A C32A H32B 109.5 . . ?
C33A C32A H32B 109.5 . . ?
H32A C32A H32B 108.1 . . ?
C32B C31B C30B 104.9(7) . . ?
C32B C31B H31B 110.8 . . ?
C30B C31B H31B 110.8 . . ?
C32B C31B H31C 110.8 . . ?
C30B C31B H31C 110.8 . . ?
H31B C31B H31C 108.8 . . ?
C32A C33A C29A 104.6(8) . . ?
C32A C33A H33A 110.8 . . ?
C29A C33A H33A 110.8 . . ?
C32A C33A H33B 110.8 . . ?
C29A C33A H33B 110.8 . . ?
H33A C33A H33B 108.9 . . ?
C31B C32B C33B 102.9(7) . . ?
C31B C32B H32C 111.2 . . ?
C33B C32B H32C 111.2 . . ?
C31B C32B H32D 111.2 . . ?
C33B C32B H32D 111.2 . . ?
H32C C32B H32D 109.1 . . ?
N35A C34A C29A 114.1(6) . . ?
N35A C34A H34A 108.7 . . ?
C29A C34A H34A 108.7 . . ?
N35A C34A H34B 108.7 . . ?
C29A C34A H34B 108.7 . . ?
H34A C34A H34B 107.6 . . ?
C32B C33B C29B 105.2(6) . . ?
C32B C33B H33C 110.7 . . ?
C29B C33B H33C 110.7 . . ?
C32B C33B H33D 110.7 . . ?
C29B C33B H33D 110.7 . . ?
H33C C33B H33D 108.8 . . ?
C36A N35A C34A 123.0(6) . . ?
C36A N35A H35A 118.5 . . ?
C34A N35A H35A 118.5 . . ?
N35B C34B C29B 115.1(6) . . ?
N35B C34B H34C 108.5 . . ?
C29B C34B H34C 108.5 . . ?
N35B C34B H34D 108.5 . . ?
C29B C34B H34D 108.5 . . ?
H34C C34B H34D 107.5 . . ?
O37A C36A N35A 126.6(6) . . ?
O37A C36A O38A 123.8(7) . . ?
N35A C36A O38A 109.6(5) . . ?
C36B N35B C34B 123.7(6) . . ?
C36B N35B H35B 118.1 . . ?
C34B N35B H35B 118.1 . . ?
O37B C36B N35B 124.4(7) . . ?
O37B C36B O38B 125.2(7) . . ?
N35B C36B O38B 110.4(6) . . ?
C36A O38A C39A 122.9(5) . . ?
O38A C39A C41A 110.4(6) . . ?
O38A C39A C42A 110.0(7) . . ?
C41A C39A C42A 112.8(7) . . ?
O38A C39A C40A 100.8(6) . . ?
C41A C39A C40A 111.3(7) . . ?
C42A C39A C40A 110.9(7) . . ?
C36B O38B C39B 120.0(5) . . ?
C39A C40A H40A 109.5 . . ?
C39A C40A H40B 109.5 . . ?
H40A C40A H40B 109.5 . . ?
C39A C40A H40C 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
O38B C39B C42B 110.9(6) . . ?
O38B C39B C41B 109.3(7) . . ?
C42B C39B C41B 113.6(7) . . ?
O38B C39B C40B 101.3(6) . . ?
C42B C39B C40B 111.6(7) . . ?
C41B C39B C40B 109.5(6) . . ?
C39A C41A H41A 109.5 . . ?
C39A C41A H41B 109.5 . . ?
H41A C41A H41B 109.5 . . ?
C39A C41A H41C 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?
C39B C40B H40D 109.5 . . ?
C39B C40B H40E 109.5 . . ?
H40D C40B H40E 109.5 . . ?
C39B C40B H40F 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
C39A C42A H42A 109.5 . . ?
C39A C42A H42B 109.5 . . ?
H42A C42A H42B 109.5 . . ?
C39A C42A H42C 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
C39B C42B H42D 109.5 . . ?
C39B C42B H42E 109.5 . . ?
H42D C42B H42E 109.5 . . ?
C39B C42B H42F 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
C39B C41B H41D 109.5 . . ?
C39B C41B H41E 109.5 . . ?
H41D C41B H41E 109.5 . . ?
C39B C41B H41F 109.5 . . ?
H41D C41B H41F 109.5 . . ?
H41E C41B H41F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1A O2A C3A O4A -0.4(17) . . . . ?
C1A O2A C3A C5A 178.2(10) . . . . ?
C1B O2B C3B O4B 7.0(16) . . . . ?
C1B O2B C3B C5B -178.5(12) . . . . ?
O4A C3A C5A N8A -154.3(12) . . . . ?
O2A C3A C5A N8A 27.1(11) . . . . ?
O4A C3A C5A C6A -31.4(15) . . . . ?
O2A C3A C5A C6A 150.0(8) . . . . ?
O4A C3A C5A C7A 88.2(14) . . . . ?
O2A C3A C5A C7A -90.4(10) . . . . ?
O4B C3B C5B N8B -139.0(8) . . . . ?
O2B C3B C5B N8B 46.4(9) . . . . ?
O4B C3B C5B C7B 102.6(10) . . . . ?
O2B C3B C5B C7B -72.0(8) . . . . ?
O4B C3B C5B C6B -16.2(11) . . . . ?
O2B C3B C5B C6B 169.2(7) . . . . ?
C3A C5A N8A C9A 59.8(9) . . . . ?
C6A C5A N8A C9A -61.7(10) . . . . ?
C7A C5A N8A C9A 178.4(7) . . . . ?
C5A N8A C9A O10A 3.2(10) . . . . ?
C5A N8A C9A C11A -178.6(6) . . . . ?
C3B C5B N8B C9B 50.1(9) . . . . ?
C7B C5B N8B C9B 169.9(7) . . . . ?
C6B C5B N8B C9B -72.2(9) . . . . ?
C5B N8B C9B O10B -4.3(10) . . . . ?
C5B N8B C9B C11B 172.8(6) . . . . ?
O10A C9A C11A N19A -169.8(6) . . . . ?
N8A C9A C11A N19A 11.9(8) . . . . ?
O10A C9A C11A C12A -43.2(8) . . . . ?
N8A C9A C11A C12A 138.5(6) . . . . ?
N19A C11A C12A C13A -78.2(7) . . . . ?
C9A C11A C12A C13A 153.9(6) . . . . ?
O10B C9B C11B N19B -178.1(6) . . . . ?
N8B C9B C11B N19B 4.7(9) . . . . ?
O10B C9B C11B C12B -50.9(9) . . . . ?
N8B C9B C11B C12B 131.9(7) . . . . ?
C11A C12A C13A C18A 85.7(8) . . . . ?
C11A C12A C13A C14A -94.4(8) . . . . ?
N19B C11B C12B C13B -72.2(8) . . . . ?
C9B C11B C12B C13B 159.2(6) . . . . ?
C18A C13A C14A C15A -2.4(13) . . . . ?
C12A C13A C14A C15A 177.7(9) . . . . ?
C11B C12B C13B C14B -175.0(7) . . . . ?
C11B C12B C13B C18B 9.8(12) . . . . ?
C13A C14A C15A C16A 4.0(17) . . . . ?
C18B C13B C14B C15B -0.3(15) . . . . ?
C12B C13B C14B C15B -175.8(11) . . . . ?
C14A C15A C16A C17A -3.6(17) . . . . ?
C13B C14B C15B C16B -5(2) . . . . ?
C15A C16A C17A C18A 1.5(15) . . . . ?
C14B C15B C16B C17B 9(2) . . . . ?
C16A C17A C18A C13A 0.1(12) . . . . ?
C14A C13A C18A C17A 0.3(11) . . . . ?
C12A C13A C18A C17A -179.8(7) . . . . ?
C15B C16B C17B C18B -8(2) . . . . ?
C12A C11A N19A C20A 147.0(6) . . . . ?
C9A C11A N19A C20A -86.5(7) . . . . ?
C14B C13B C18B C17B 1.2(13) . . . . ?
C12B C13B C18B C17B 176.4(8) . . . . ?
C16B C17B C18B C13B 3.0(16) . . . . ?
C11A N19A C20A O21A 2.6(9) . . . . ?
C11A N19A C20A C22A -173.6(5) . . . . ?
C9B C11B N19B C20B -86.0(8) . . . . ?
C12B C11B N19B C20B 147.0(6) . . . . ?
C11B N19B C20B O21B 3.7(10) . . . . ?
C11B N19B C20B C22B -174.0(6) . . . . ?
O21A C20A C22A N25A 148.8(5) . . . . ?
N19A C20A C22A N25A -34.8(7) . . . . ?
O21A C20A C22A C24A 25.3(8) . . . . ?
N19A C20A C22A C24A -158.3(6) . . . . ?
O21A C20A C22A C23A -94.9(6) . . . . ?
N19A C20A C22A C23A 81.5(6) . . . . ?
O21B C20B C22B N25B 149.1(6) . . . . ?
N19B C20B C22B N25B -33.0(9) . . . . ?
O21B C20B C22B C24B 26.6(9) . . . . ?
N19B C20B C22B C24B -155.6(7) . . . . ?
O21B C20B C22B C23B -94.5(8) . . . . ?
N19B C20B C22B C23B 83.3(7) . . . . ?
C24A C22A N25A C26A 67.4(8) . . . . ?
C23A C22A N25A C26A -170.7(6) . . . . ?
C20A C22A N25A C26A -55.9(8) . . . . ?
C22A N25A C26A O27A 9.9(10) . . . . ?
C22A N25A C26A C28A -170.6(6) . . . . ?
C24B C22B N25B C26B 67.9(8) . . . . ?
C23B C22B N25B C26B -170.9(6) . . . . ?
C20B C22B N25B C26B -55.3(9) . . . . ?
C22B N25B C26B O27B 9.9(10) . . . . ?
C22B N25B C26B C28B -165.5(6) . . . . ?
O27A C26A C28A C29A 50.2(11) . . . . ?
N25A C26A C28A C29A -129.3(8) . . . . ?
C26A C28A C29A C33A -64.6(10) . . . . ?
C26A C28A C29A C34A 58.5(10) . . . . ?
C26A C28A C29A C30A -178.6(8) . . . . ?
O27B C26B C28B C29B 45.7(10) . . . . ?
N25B C26B C28B C29B -138.9(6) . . . . ?
C28A C29A C30A C31A 145.0(11) . . . . ?
C33A C29A C30A C31A 24.3(13) . . . . ?
C34A C29A C30A C31A -92.1(12) . . . . ?
C26B C28B C29B C34B 58.7(8) . . . . ?
C26B C28B C29B C30B -65.0(8) . . . . ?
C26B C28B C29B C33B 179.8(6) . . . . ?
C29A C30A C31A C32A -21.5(18) . . . . ?
C28B C29B C30B C31B -121.6(8) . . . . ?
C34B C29B C30B C31B 114.0(8) . . . . ?
C33B C29B C30B C31B -3.1(9) . . . . ?
C30A C31A C32A C33A 10(2) . . . . ?
C29B C30B C31B C32B -21.1(10) . . . . ?
C31A C32A C33A C29A 5.9(19) . . . . ?
C28A C29A C33A C32A -136.1(11) . . . . ?
C34A C29A C33A C32A 100.0(11) . . . . ?
C30A C29A C33A C32A -17.4(12) . . . . ?
C30B C31B C32B C33B 37.1(10) . . . . ?
C28A C29A C34A N35A 65.8(8) . . . . ?
C33A C29A C34A N35A -168.9(6) . . . . ?
C30A C29A C34A N35A -56.9(9) . . . . ?
C31B C32B C33B C29B -39.5(10) . . . . ?
C28B C29B C33B C32B 148.3(7) . . . . ?
C34B C29B C33B C32B -90.4(8) . . . . ?
C30B C29B C33B C32B 26.1(9) . . . . ?
C29A C34A N35A C36A -119.6(9) . . . . ?
C28B C29B C34B N35B 58.0(8) . . . . ?
C30B C29B C34B N35B -175.2(6) . . . . ?
C33B C29B C34B N35B -62.5(8) . . . . ?
C34A N35A C36A O37A 6.5(14) . . . . ?
C34A N35A C36A O38A -175.2(7) . . . . ?
C29B C34B N35B C36B -115.1(8) . . . . ?
C34B N35B C36B O37B 2.1(11) . . . . ?
C34B N35B C36B O38B -176.7(6) . . . . ?
O37A C36A O38A C39A -7.8(11) . . . . ?
N35A C36A O38A C39A 173.9(7) . . . . ?
C36A O38A C39A C41A 64.3(9) . . . . ?
C36A O38A C39A C42A -60.9(9) . . . . ?
C36A O38A C39A C40A -178.0(7) . . . . ?
O37B C36B O38B C39B -3.0(10) . . . . ?
N35B C36B O38B C39B 175.8(6) . . . . ?
C36B O38B C39B C42B 62.1(8) . . . . ?
C36B O38B C39B C41B -63.8(8) . . . . ?
C36B O38B C39B C40B -179.3(6) . . . . ?

_refine_diff_density_max         0.437
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.054



####################################################################### 
# 
# 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_pep3_a
_database_code_depnum_ccdc_archive 'CCDC 1542089'
_audit_update_record             
;
2017-04-04 deposited with the CCDC.
2018-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H50 N4 O9'
_chemical_formula_weight         622.75

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0192 0.0096 '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 0.0330 0.0189 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0517 0.0336 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

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

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

_cell_length_a                   10.958(2)
_cell_length_b                   16.851(3)
_cell_length_c                   18.872(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.84(3)
_cell_angle_gamma                90
_cell_volume                     3410.5(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    34269
_cell_measurement_theta_min      2.392
_cell_measurement_theta_max      68.243

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_F_000             1344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    0.704
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9567
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rigaku FRX rotating anode'
_diffrn_measurement_device_type  
;
AFC11 (Right): Eulerian 3 circle
;
_diffrn_detector                 PILT
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_reflns_number            33156
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.392
_diffrn_reflns_theta_max         68.243
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_point_group_measured_fraction_full 0.953
_reflns_number_total             11892
_reflns_number_gt                11681
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.860
_reflns_Friedel_fraction_max     0.913
_reflns_Friedel_fraction_full    0.916

_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.
;

_computing_data_collection       
;
CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)
;
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Shelxle (Dittrich and coll, 2011)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0629P)²+0.6400P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.0051(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 5281 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.03(3)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         11892
_refine_ls_number_parameters     852
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0363
_refine_ls_wR_factor_ref         0.0964
_refine_ls_wR_factor_gt          0.0962
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O00J O 1.3005(2) 0.39002(15) 1.17048(13) 0.0509(6) Uani 1 1 d D . . . .
H9 H 1.341(3) 0.389(2) 1.1290(15) 0.053(10) Uiso 1 1 d D . . . .
H8 H 1.288(9) 0.336(3) 1.195(4) 0.22(4) Uiso 1 1 d D . . . .
H3 H -0.293(4) 0.6561(16) 0.293(2) 0.076(13) Uiso 1 1 d D . . . .
H2 H 1.156(3) 0.4516(19) 1.1624(17) 0.030(8) Uiso 1 1 d . . . . .
H1 H -0.150(3) 0.553(2) 0.3247(19) 0.044(9) Uiso 1 1 d . . . . .
C1A C 0.1033(3) 0.14971(16) 0.80004(15) 0.0330(6) Uani 1 1 d . . . . .
H1AA H 0.037959 0.121587 0.816312 0.050 Uiso 1 1 calc R U . . .
H1AB H 0.176702 0.117177 0.806994 0.050 Uiso 1 1 calc R U . . .
H1AC H 0.076969 0.162182 0.749578 0.050 Uiso 1 1 calc R U . . .
H10 H -0.308(10) 0.577(4) 0.353(3) 0.24(5) Uiso 1 1 d D . . . .
N1A N 0.35600(18) 0.37487(11) 0.88302(10) 0.0211(4) Uani 1 1 d . . . . .
H1A H 0.376888 0.419289 0.866468 0.025 Uiso 1 1 calc R U . . .
O1A O 0.13089(16) 0.22261(10) 0.84126(9) 0.0269(4) Uani 1 1 d . . . . .
C1B C 0.8796(2) 0.84967(15) 0.70821(14) 0.0305(5) Uani 1 1 d . . . . .
H1BA H 0.945307 0.881102 0.695914 0.046 Uiso 1 1 calc R U . . .
H1BB H 0.901416 0.834950 0.758362 0.046 Uiso 1 1 calc R U . . .
H1BC H 0.803757 0.879933 0.699747 0.046 Uiso 1 1 calc R U . . .
N1B N 0.65197(18) 0.62309(11) 0.60389(10) 0.0224(4) Uani 1 1 d . . . . .
H1B H 0.628305 0.577191 0.615767 0.027 Uiso 1 1 calc R U . . .
O1B O 0.86196(15) 0.77900(10) 0.66400(9) 0.0243(3) Uani 1 1 d . . . . .
O1C O -0.29944(19) 0.59901(14) 0.30445(11) 0.0414(5) Uani 1 1 d D . . . .
C2A C 0.2218(2) 0.26704(14) 0.82503(12) 0.0214(5) Uani 1 1 d . . . . .
N2A N 0.54158(18) 0.45494(11) 0.98169(10) 0.0214(4) Uani 1 1 d . . . . .
H2A H 0.577393 0.494714 0.965931 0.026 Uiso 1 1 calc R U . . .
O2A O 0.28426(16) 0.24927(10) 0.78148(9) 0.0255(4) Uani 1 1 d . . . . .
C2B C 0.7727(2) 0.72984(13) 0.67492(11) 0.0201(4) Uani 1 1 d . . . . .
N2B N 0.48554(19) 0.54261(11) 0.49887(11) 0.0238(4) Uani 1 1 d . . . . .
H2B H 0.446554 0.507997 0.519341 0.029 Uiso 1 1 calc R U . . .
O2B O 0.70313(15) 0.74355(10) 0.71593(9) 0.0251(4) Uani 1 1 d . . . . .
C3A C 0.2258(2) 0.34754(14) 0.86289(12) 0.0215(5) Uani 1 1 d . . . . .
N3A N 0.45806(18) 0.60932(11) 0.98637(10) 0.0216(4) Uani 1 1 d . . . . .
H3A H 0.513813 0.645932 0.994984 0.026 Uiso 1 1 calc R U . . .
O3A O 0.42749(16) 0.26052(10) 0.93974(9) 0.0260(4) Uani 1 1 d . . . . .
C4A C 0.1671(2) 0.34720(15) 0.93003(13) 0.0273(5) Uani 1 1 d . . . . .
H4AA H 0.080587 0.333099 0.916132 0.041 Uiso 1 1 calc R U . . .
H4AB H 0.174439 0.399044 0.951577 0.041 Uiso 1 1 calc R U . . .
H4AC H 0.209467 0.309241 0.964384 0.041 Uiso 1 1 calc R U . . .
N4A N 0.5926(2) 0.61901(13) 0.79183(12) 0.0315(5) Uani 1 1 d . . . . .
H4A H 0.619442 0.655875 0.767470 0.038 Uiso 1 1 calc R U . . .
O4A O 1.08931(18) 0.47568(11) 1.16927(10) 0.0315(4) Uani 1 1 d . . . . .
C3B C 0.7783(2) 0.65070(13) 0.63474(12) 0.0218(5) Uani 1 1 d . . . . .
N3B N 0.55820(18) 0.38227(11) 0.50334(10) 0.0224(4) Uani 1 1 d . . . . .
H3B H 0.499344 0.347728 0.493672 0.027 Uiso 1 1 calc R U . . .
O3B O 0.58465(17) 0.74130(10) 0.55322(9) 0.0300(4) Uani 1 1 d . . . . .
C7A C 0.5666(2) 0.37498(12) 0.95770(12) 0.0215(4) Uani 1 1 d . . . . .
H7A H 0.611607 0.380629 0.918138 0.026 Uiso 1 1 calc R U . . .
O7A O 0.65117(18) 0.52808(11) 0.88193(10) 0.0327(4) Uani 1 1 d . . . . .
C6B C 0.5721(2) 0.66872(14) 0.55706(13) 0.0254(5) Uani 1 1 d . . . . .
O6B O 0.69137(15) 0.44526(9) 0.59369(9) 0.0243(3) Uani 1 1 d . . . . .
C6A C 0.4428(2) 0.33107(13) 0.92710(12) 0.0220(5) Uani 1 1 d . . . . .
O6A O 0.31988(15) 0.54449(9) 0.89964(9) 0.0230(3) Uani 1 1 d . . . . .
C5B C 0.8511(3) 0.65718(15) 0.57377(14) 0.0301(5) Uani 1 1 d . . . . .
H5BA H 0.935464 0.672759 0.593679 0.045 Uiso 1 1 calc R U . . .
H5BB H 0.812525 0.696152 0.539246 0.045 Uiso 1 1 calc R U . . .
H5BC H 0.851017 0.606687 0.550199 0.045 Uiso 1 1 calc R U . . .
O5B O 0.62636(19) 0.57064(11) 0.43143(10) 0.0363(4) Uani 1 1 d . . . . .
C5A C 0.1550(2) 0.40519(14) 0.80516(13) 0.0248(5) Uani 1 1 d . . . . .
H5AA H 0.069906 0.388228 0.790544 0.037 Uiso 1 1 calc R U . . .
H5AB H 0.193711 0.405473 0.763904 0.037 Uiso 1 1 calc R U . . .
H5AC H 0.157343 0.457689 0.825143 0.037 Uiso 1 1 calc R U . . .
O5A O 0.41758(17) 0.41336(10) 1.05573(9) 0.0293(4) Uani 1 1 d . . . . .
C4B C 0.8410(2) 0.59021(14) 0.69191(13) 0.0250(5) Uani 1 1 d . . . . .
H4BA H 0.924944 0.606765 0.711602 0.037 Uiso 1 1 calc R U . . .
H4BB H 0.842090 0.539010 0.669740 0.037 Uiso 1 1 calc R U . . .
H4BC H 0.795091 0.587151 0.730016 0.037 Uiso 1 1 calc R U . . .
N4B N 0.41162(19) 0.37432(13) 0.69931(11) 0.0287(5) Uani 1 1 d . . . . .
H4B H 0.381543 0.341329 0.726004 0.034 Uiso 1 1 calc R U . . .
O4B O -0.07962(18) 0.52549(11) 0.31832(9) 0.0315(4) Uani 1 1 d . . . . .
C8A C 0.6481(2) 0.32437(14) 1.01714(13) 0.0276(5) Uani 1 1 d . . . . .
H8AA H 0.599161 0.310145 1.052628 0.033 Uiso 1 1 calc R U . . .
H8AB H 0.670170 0.275612 0.995500 0.033 Uiso 1 1 calc R U . . .
O8A O 0.77905(17) 0.62963(10) 0.86319(10) 0.0316(4) Uani 1 1 d . . . . .
C7B C 0.4638(2) 0.62724(13) 0.50567(13) 0.0270(5) Uani 1 1 d . . . . .
H7B H 0.460695 0.650174 0.457617 0.032 Uiso 1 1 calc R U . . .
O7B O 0.36034(17) 0.45807(11) 0.60234(9) 0.0301(4) Uani 1 1 d . . . . .
C9A C 0.7661(2) 0.36458(14) 1.05557(13) 0.0266(5) Uani 1 1 d . . . . .
C8B C 0.3373(2) 0.64345(15) 0.52402(13) 0.0282(5) Uani 1 1 d . . . . .
H8BA H 0.330379 0.699862 0.532658 0.034 Uiso 1 1 calc R U . . .
H8BB H 0.332982 0.615974 0.568604 0.034 Uiso 1 1 calc R U . . .
O8B O 0.22660(16) 0.36237(10) 0.62767(9) 0.0284(4) Uani 1 1 d . . . . .
C10A C 0.8771(2) 0.35950(15) 1.03067(13) 0.0290(5) Uani 1 1 d . . . . .
H10A H 0.878512 0.331253 0.988513 0.035 Uiso 1 1 calc R U . . .
C9B C 0.2262(2) 0.61781(14) 0.46526(13) 0.0271(5) Uani 1 1 d . . . . .
C11A C 0.9859(2) 0.39577(16) 1.06750(13) 0.0287(5) Uani 1 1 d . . . . .
H11A H 1.058933 0.391695 1.049895 0.034 Uiso 1 1 calc R U . . .
C10B C 0.2382(2) 0.58634(15) 0.39800(13) 0.0288(5) Uani 1 1 d . . . . .
H10B H 0.316423 0.584582 0.386089 0.035 Uiso 1 1 calc R U . . .
C12A C 0.9852(2) 0.43815(14) 1.13074(13) 0.0258(5) Uani 1 1 d . . . . .
C11B C 0.1345(3) 0.55766(15) 0.34871(13) 0.0291(5) Uani 1 1 d . . . . .
H11B H 0.144058 0.537126 0.304434 0.035 Uiso 1 1 calc R U . . .
C13A C 0.8755(2) 0.44325(15) 1.15661(13) 0.0283(5) Uani 1 1 d . . . . .
H13A H 0.874197 0.470966 1.199069 0.034 Uiso 1 1 calc R U . . .
C12B C 0.0176(2) 0.55981(15) 0.36578(13) 0.0267(5) Uani 1 1 d . . . . .
C14A C 0.7678(2) 0.40693(15) 1.11902(13) 0.0281(5) Uani 1 1 d . . . . .
H14A H 0.694853 0.411012 1.136734 0.034 Uiso 1 1 calc R U . . .
C13B C 0.0022(2) 0.59475(16) 0.43047(13) 0.0304(5) Uani 1 1 d . . . . .
H13B H -0.076676 0.599107 0.441117 0.036 Uiso 1 1 calc R U . . .
C15A C 0.4653(2) 0.46822(14) 1.02705(12) 0.0234(5) Uani 1 1 d . . . . .
C14B C 0.1066(2) 0.62297(15) 0.47881(13) 0.0293(5) Uani 1 1 d . . . . .
H14B H 0.095773 0.646166 0.521820 0.035 Uiso 1 1 calc R U . . .
C16A C 0.4431(2) 0.55587(14) 1.04596(12) 0.0258(5) Uani 1 1 d . . . . .
C15B C 0.5686(2) 0.52071(14) 0.45947(12) 0.0262(5) Uani 1 1 d . . . . .
C17A C 0.5452(3) 0.57735(15) 1.11234(13) 0.0346(6) Uani 1 1 d . . . . .
H17A H 0.539549 0.542385 1.151700 0.052 Uiso 1 1 calc R U . . .
H17B H 0.533923 0.631167 1.126412 0.052 Uiso 1 1 calc R U . . .
H17C H 0.625707 0.571874 1.100240 0.052 Uiso 1 1 calc R U . . .
C16B C 0.5838(2) 0.43189(14) 0.44442(12) 0.0262(5) Uani 1 1 d . . . . .
C18A C 0.3131(3) 0.56528(16) 1.06291(15) 0.0347(6) Uani 1 1 d . . . . .
H18A H 0.307844 0.534569 1.105033 0.052 Uiso 1 1 calc R U . . .
H18B H 0.251463 0.546982 1.022479 0.052 Uiso 1 1 calc R U . . .
H18C H 0.298371 0.620187 1.071854 0.052 Uiso 1 1 calc R U . . .
C17B C 0.7159(3) 0.41649(17) 0.43242(15) 0.0370(6) Uani 1 1 d . . . . .
H17D H 0.729407 0.446859 0.391670 0.056 Uiso 1 1 calc R U . . .
H17E H 0.725521 0.361046 0.423218 0.056 Uiso 1 1 calc R U . . .
H17F H 0.775614 0.431922 0.474849 0.056 Uiso 1 1 calc R U . . .
C19A C 0.3874(2) 0.60304(13) 0.91856(12) 0.0204(4) Uani 1 1 d . . . . .
C18B C 0.4855(3) 0.41261(16) 0.37573(13) 0.0376(6) Uani 1 1 d . . . . .
H18D H 0.498649 0.445924 0.336702 0.056 Uiso 1 1 calc R U . . .
H18E H 0.403673 0.421927 0.384786 0.056 Uiso 1 1 calc R U . . .
H18F H 0.493043 0.357961 0.362893 0.056 Uiso 1 1 calc R U . . .
C20A C 0.3947(2) 0.67282(13) 0.86832(12) 0.0209(4) Uani 1 1 d . . . . .
H20A H 0.476759 0.696507 0.882757 0.025 Uiso 1 1 calc R U . . .
H20B H 0.334501 0.712228 0.876366 0.025 Uiso 1 1 calc R U . . .
C19B C 0.6232(2) 0.38836(13) 0.57249(12) 0.0204(4) Uani 1 1 d . . . . .
C21A C 0.3720(2) 0.65613(13) 0.78648(12) 0.0218(5) Uani 1 1 d . . . . .
C20B C 0.6073(2) 0.31747(13) 0.62032(12) 0.0222(5) Uani 1 1 d . . . . .
H20C H 0.663010 0.275736 0.611120 0.027 Uiso 1 1 calc R U . . .
H20D H 0.522798 0.297787 0.605022 0.027 Uiso 1 1 calc R U . . .
C22A C 0.3852(2) 0.73642(15) 0.74696(13) 0.0280(5) Uani 1 1 d . . . . .
H22A H 0.433227 0.774169 0.780255 0.034 Uiso 1 1 calc R U . . .
H22B H 0.426929 0.728031 0.706966 0.034 Uiso 1 1 calc R U . . .
C21B C 0.6313(2) 0.33156(14) 0.70249(13) 0.0249(5) Uani 1 1 d . . . . .
C23A C 0.2526(3) 0.76741(19) 0.71917(19) 0.0444(7) Uani 1 1 d . . . . .
H23A H 0.245459 0.821254 0.736046 0.053 Uiso 1 1 calc R U . A 1
H23B H 0.233671 0.767809 0.666652 0.053 Uiso 1 1 calc R U . A 1
C22B C 0.7693(2) 0.35491(17) 0.73557(13) 0.0302(5) Uani 1 1 d . . . . .
H22C H 0.822522 0.343966 0.701537 0.036 Uiso 1 1 calc R U . . .
H22D H 0.775188 0.410903 0.747712 0.036 Uiso 1 1 calc R U . . .
C23B C 0.8068(4) 0.3052(3) 0.8023(2) 0.0650(11) Uani 1 1 d . . . . .
H23C H 0.775814 0.327173 0.842747 0.078 Uiso 1 1 calc R U . B 1
H23D H 0.896629 0.299282 0.815868 0.078 Uiso 1 1 calc R U . B 1
C25A C 0.2345(2) 0.63249(16) 0.75516(14) 0.0309(5) Uani 1 1 d . . . . .
H25A H 0.202338 0.598116 0.788266 0.037 Uiso 1 1 calc R U . C 1
H25B H 0.226759 0.605844 0.708886 0.037 Uiso 1 1 calc R U . C 1
C26A C 0.4633(2) 0.59390(15) 0.76913(13) 0.0274(5) Uani 1 1 d . . . . .
H26A H 0.451277 0.544584 0.793315 0.033 Uiso 1 1 calc R U . . .
H26B H 0.445541 0.583971 0.717404 0.033 Uiso 1 1 calc R U . . .
C25B C 0.6138(3) 0.25188(16) 0.74068(14) 0.0323(6) Uani 1 1 d . . . . .
H25C H 0.563012 0.259741 0.776585 0.039 Uiso 1 1 calc R U . D 1
H25D H 0.573213 0.213094 0.705664 0.039 Uiso 1 1 calc R U . D 1
C27A C 0.6723(2) 0.58778(14) 0.84879(13) 0.0271(5) Uani 1 1 d . . . . .
C26B C 0.5427(2) 0.39615(15) 0.72077(13) 0.0270(5) Uani 1 1 d . . . . .
H26C H 0.562370 0.406011 0.772507 0.032 Uiso 1 1 calc R U . . .
H26D H 0.556718 0.445050 0.696516 0.032 Uiso 1 1 calc R U . . .
C28A C 0.8868(3) 0.60396(17) 0.91986(15) 0.0358(6) Uani 1 1 d . . . . .
C27B C 0.3347(2) 0.40337(15) 0.63943(13) 0.0251(5) Uani 1 1 d . . . . .
C29A C 0.9337(3) 0.52440(19) 0.89980(16) 0.0406(7) Uani 1 1 d . . . . .
H29A H 1.009732 0.511387 0.933037 0.061 Uiso 1 1 calc R U . . .
H29B H 0.948887 0.526873 0.851532 0.061 Uiso 1 1 calc R U . . .
H29C H 0.872197 0.484423 0.902098 0.061 Uiso 1 1 calc R U . . .
C28B C 0.1163(2) 0.38772(16) 0.57356(14) 0.0294(5) Uani 1 1 d . . . . .
C30A C 0.9815(3) 0.6683(2) 0.9145(2) 0.0611(10) Uani 1 1 d . . . . .
H30A H 1.057905 0.657351 0.948175 0.092 Uiso 1 1 calc R U . . .
H30B H 0.949518 0.718831 0.925626 0.092 Uiso 1 1 calc R U . . .
H30C H 0.996868 0.669466 0.866201 0.092 Uiso 1 1 calc R U . . .
C29B C 0.1444(3) 0.39187(19) 0.49772(14) 0.0397(6) Uani 1 1 d . . . . .
H29D H 0.067577 0.393569 0.462521 0.060 Uiso 1 1 calc R U . . .
H29E H 0.191220 0.345855 0.489423 0.060 Uiso 1 1 calc R U . . .
H29F H 0.192127 0.438779 0.493511 0.060 Uiso 1 1 calc R U . . .
C31A C 0.8526(3) 0.6026(2) 0.99392(16) 0.0495(8) Uani 1 1 d . . . . .
H31A H 0.926905 0.596776 1.030663 0.074 Uiso 1 1 calc R U . . .
H31B H 0.797648 0.558773 0.996469 0.074 Uiso 1 1 calc R U . . .
H31C H 0.811657 0.651304 1.001428 0.074 Uiso 1 1 calc R U . . .
C31B C 0.0697(3) 0.46663(17) 0.59723(14) 0.0345(6) Uani 1 1 d . . . . .
H31D H -0.005070 0.481841 0.563899 0.052 Uiso 1 1 calc R U . . .
H31E H 0.132409 0.506576 0.597843 0.052 Uiso 1 1 calc R U . . .
H31F H 0.052492 0.461201 0.644857 0.052 Uiso 1 1 calc R U . . .
C30B C 0.0240(3) 0.32146(19) 0.57809(19) 0.0453(7) Uani 1 1 d . . . . .
H30D H -0.053474 0.332402 0.545324 0.068 Uiso 1 1 calc R U . . .
H30E H 0.010116 0.318174 0.626611 0.068 Uiso 1 1 calc R U . . .
H30F H 0.057047 0.271983 0.565208 0.068 Uiso 1 1 calc R U . . .
C24B C 0.7410(4) 0.2242(3) 0.7759(3) 0.0293(9) Uani 0.6 1 d . . P E 1
H24A H 0.782075 0.197571 0.741671 0.035 Uiso 0.6 1 calc R U P E 1
H24B H 0.738501 0.188983 0.816239 0.035 Uiso 0.6 1 calc R U P E 1
C24A C 0.1642(4) 0.7153(3) 0.7462(3) 0.0287(9) Uani 0.65 1 d . . P F 1
H24X H 0.085498 0.711701 0.711755 0.034 Uiso 0.65 1 calc R U P F 1
H24Y H 0.148935 0.734118 0.792218 0.034 Uiso 0.65 1 calc R U P F 1
C24B C 0.7077(10) 0.2509(6) 0.8100(5) 0.056(2) Uani 0.4 1 d . . P E 2
H24A H 0.669532 0.267475 0.849629 0.068 Uiso 0.4 1 calc R U P E 2
H24B H 0.740674 0.197749 0.820049 0.068 Uiso 0.4 1 calc R U P E 2
C24A C 0.1759(9) 0.6960(7) 0.7089(8) 0.052(3) Uani 0.35 1 d . . P F 2
H24E H 0.095003 0.707552 0.719718 0.063 Uiso 0.35 1 calc R U P F 2
H24F H 0.163194 0.679343 0.658678 0.063 Uiso 0.35 1 calc R U P F 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O00J H9 0.98(2) . ?
O00J H8 1.05(3) . ?
C1A O1A 1.452(3) . ?
C1A H1AA 0.9600 . ?
C1A H1AB 0.9600 . ?
C1A H1AC 0.9600 . ?
N1A C6A 1.348(3) . ?
N1A C3A 1.473(3) . ?
N1A H1A 0.8600 . ?
O1A C2A 1.331(3) . ?
C1B O1B 1.444(3) . ?
C1B H1BA 0.9600 . ?
C1B H1BB 0.9600 . ?
C1B H1BC 0.9600 . ?
N1B C6B 1.349(3) . ?
N1B C3B 1.463(3) . ?
N1B H1B 0.8600 . ?
O1B C2B 1.330(3) . ?
O1C H3 0.99(2) . ?
O1C H10 1.01(3) . ?
C2A O2A 1.210(3) . ?
C2A C3A 1.530(3) . ?
N2A C15A 1.332(3) . ?
N2A C7A 1.465(3) . ?
N2A H2A 0.8600 . ?
C2B O2B 1.214(3) . ?
C2B C3B 1.542(3) . ?
N2B C15B 1.340(3) . ?
N2B C7B 1.456(3) . ?
N2B H2B 0.8600 . ?
C3A C4A 1.535(3) . ?
C3A C5A 1.545(3) . ?
N3A C19A 1.357(3) . ?
N3A C16A 1.476(3) . ?
N3A H3A 0.8600 . ?
O3A C6A 1.231(3) . ?
C4A H4AA 0.9600 . ?
C4A H4AB 0.9600 . ?
C4A H4AC 0.9600 . ?
N4A C27A 1.346(3) . ?
N4A C26A 1.456(3) . ?
N4A H4A 0.8600 . ?
O4A C12A 1.375(3) . ?
O4A H2 0.86(3) . ?
C3B C5B 1.533(3) . ?
C3B C4B 1.540(3) . ?
N3B C19B 1.356(3) . ?
N3B C16B 1.464(3) . ?
N3B H3B 0.8600 . ?
O3B C6B 1.234(3) . ?
C7A C8A 1.540(3) . ?
C7A C6A 1.550(3) . ?
C7A H7A 0.9800 . ?
O7A C27A 1.231(3) . ?
C6B C7B 1.538(3) . ?
O6B C19B 1.231(3) . ?
O6A C19A 1.241(3) . ?
C5B H5BA 0.9600 . ?
C5B H5BB 0.9600 . ?
C5B H5BC 0.9600 . ?
O5B C15B 1.235(3) . ?
C5A H5AA 0.9600 . ?
C5A H5AB 0.9600 . ?
C5A H5AC 0.9600 . ?
O5A C15A 1.240(3) . ?
C4B H4BA 0.9600 . ?
C4B H4BB 0.9600 . ?
C4B H4BC 0.9600 . ?
N4B C27B 1.355(3) . ?
N4B C26B 1.457(3) . ?
N4B H4B 0.8600 . ?
O4B C12B 1.371(3) . ?
O4B H1 0.93(4) . ?
C8A C9A 1.507(3) . ?
C8A H8AA 0.9700 . ?
C8A H8AB 0.9700 . ?
O8A C27A 1.345(3) . ?
O8A C28A 1.485(3) . ?
C7B C8B 1.521(4) . ?
C7B H7B 0.9800 . ?
O7B C27B 1.224(3) . ?
C9A C14A 1.391(4) . ?
C9A C10A 1.394(4) . ?
C8B C9B 1.531(3) . ?
C8B H8BA 0.9700 . ?
C8B H8BB 0.9700 . ?
O8B C27B 1.350(3) . ?
O8B C28B 1.476(3) . ?
C10A C11A 1.392(4) . ?
C10A H10A 0.9300 . ?
C9B C14B 1.389(4) . ?
C9B C10B 1.407(3) . ?
C11A C12A 1.392(4) . ?
C11A H11A 0.9300 . ?
C10B C11B 1.399(4) . ?
C10B H10B 0.9300 . ?
C12A C13A 1.390(4) . ?
C11B C12B 1.383(4) . ?
C11B H11B 0.9300 . ?
C13A C14A 1.388(4) . ?
C13A H13A 0.9300 . ?
C12B C13B 1.396(4) . ?
C14A H14A 0.9300 . ?
C13B C14B 1.392(4) . ?
C13B H13B 0.9300 . ?
C15A C16A 1.550(3) . ?
C14B H14B 0.9300 . ?
C16A C18A 1.531(4) . ?
C16A C17A 1.542(3) . ?
C15B C16B 1.539(3) . ?
C17A H17A 0.9600 . ?
C17A H17B 0.9600 . ?
C17A H17C 0.9600 . ?
C16B C17B 1.532(4) . ?
C16B C18B 1.541(4) . ?
C18A H18A 0.9600 . ?
C18A H18B 0.9600 . ?
C18A H18C 0.9600 . ?
C17B H17D 0.9600 . ?
C17B H17E 0.9600 . ?
C17B H17F 0.9600 . ?
C19A C20A 1.523(3) . ?
C18B H18D 0.9600 . ?
C18B H18E 0.9600 . ?
C18B H18F 0.9600 . ?
C20A C21A 1.539(3) . ?
C20A H20A 0.9700 . ?
C20A H20B 0.9700 . ?
C19B C20B 1.529(3) . ?
C21A C26A 1.530(3) . ?
C21A C25A 1.553(3) . ?
C21A C22A 1.566(3) . ?
C20B C21B 1.537(3) . ?
C20B H20C 0.9700 . ?
C20B H20D 0.9700 . ?
C22A C23A 1.532(4) . ?
C22A H22A 0.9700 . ?
C22A H22B 0.9700 . ?
C21B C26B 1.544(3) . ?
C21B C25B 1.554(3) . ?
C21B C22B 1.563(3) . ?
C23A C24A 1.457(11) . ?
C23A C24A 1.474(6) . ?
C23A H23A 0.9700 . ?
C23A H23B 0.9700 . ?
C22B C23B 1.498(4) . ?
C22B H22C 0.9700 . ?
C22B H22D 0.9700 . ?
C23B C24B 1.450(10) . ?
C23B C24B 1.576(7) . ?
C23B H23C 0.9700 . ?
C23B H23D 0.9700 . ?
C25A C24A 1.446(10) . ?
C25A C24A 1.586(5) . ?
C25A H25A 0.9700 . ?
C25A H25B 0.9700 . ?
C26A H26A 0.9700 . ?
C26A H26B 0.9700 . ?
C25B C24B 1.489(8) . ?
C25B C24B 1.491(5) . ?
C25B H25C 0.9700 . ?
C25B H25D 0.9700 . ?
C26B H26C 0.9700 . ?
C26B H26D 0.9700 . ?
C28A C29A 1.511(4) . ?
C28A C30A 1.519(5) . ?
C28A C31A 1.520(4) . ?
C29A H29A 0.9600 . ?
C29A H29B 0.9600 . ?
C29A H29C 0.9600 . ?
C28B C30B 1.521(4) . ?
C28B C31B 1.524(4) . ?
C28B C29B 1.526(4) . ?
C30A H30A 0.9600 . ?
C30A H30B 0.9600 . ?
C30A H30C 0.9600 . ?
C29B H29D 0.9600 . ?
C29B H29E 0.9600 . ?
C29B H29F 0.9600 . ?
C31A H31A 0.9600 . ?
C31A H31B 0.9600 . ?
C31A H31C 0.9600 . ?
C31B H31D 0.9600 . ?
C31B H31E 0.9600 . ?
C31B H31F 0.9600 . ?
C30B H30D 0.9600 . ?
C30B H30E 0.9600 . ?
C30B H30F 0.9600 . ?
C24B H24A 0.9700 . ?
C24B H24B 0.9700 . ?
C24A H24X 0.9700 . ?
C24A H24Y 0.9700 . ?
C24B H24A 0.9700 . ?
C24B H24B 0.9700 . ?
C24A H24E 0.9700 . ?
C24A H24F 0.9700 . ?

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
H9 O00J H8 118(4) . . ?
O1A C1A H1AA 109.5 . . ?
O1A C1A H1AB 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
O1A C1A H1AC 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C6A N1A C3A 120.75(19) . . ?
C6A N1A H1A 119.6 . . ?
C3A N1A H1A 119.6 . . ?
C2A O1A C1A 115.84(19) . . ?
O1B C1B H1BA 109.5 . . ?
O1B C1B H1BB 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
O1B C1B H1BC 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
C6B N1B C3B 120.85(19) . . ?
C6B N1B H1B 119.6 . . ?
C3B N1B H1B 119.6 . . ?
C2B O1B C1B 116.07(18) . . ?
H3 O1C H10 126(4) . . ?
O2A C2A O1A 124.8(2) . . ?
O2A C2A C3A 124.8(2) . . ?
O1A C2A C3A 110.02(19) . . ?
C15A N2A C7A 122.34(19) . . ?
C15A N2A H2A 118.8 . . ?
C7A N2A H2A 118.8 . . ?
O2B C2B O1B 123.9(2) . . ?
O2B C2B C3B 124.9(2) . . ?
O1B C2B C3B 110.95(19) . . ?
C15B N2B C7B 117.4(2) . . ?
C15B N2B H2B 121.3 . . ?
C7B N2B H2B 121.3 . . ?
N1A C3A C2A 109.35(19) . . ?
N1A C3A C4A 109.65(18) . . ?
C2A C3A C4A 113.93(19) . . ?
N1A C3A C5A 107.78(19) . . ?
C2A C3A C5A 105.44(18) . . ?
C4A C3A C5A 110.45(19) . . ?
C19A N3A C16A 122.7(2) . . ?
C19A N3A H3A 118.7 . . ?
C16A N3A H3A 118.7 . . ?
C3A C4A H4AA 109.5 . . ?
C3A C4A H4AB 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
C3A C4A H4AC 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C27A N4A C26A 123.7(2) . . ?
C27A N4A H4A 118.2 . . ?
C26A N4A H4A 118.2 . . ?
C12A O4A H2 110(2) . . ?
N1B C3B C5B 108.65(19) . . ?
N1B C3B C4B 108.54(19) . . ?
C5B C3B C4B 110.29(19) . . ?
N1B C3B C2B 109.91(18) . . ?
C5B C3B C2B 112.78(19) . . ?
C4B C3B C2B 106.57(18) . . ?
C19B N3B C16B 122.88(19) . . ?
C19B N3B H3B 118.6 . . ?
C16B N3B H3B 118.6 . . ?
N2A C7A C8A 113.67(18) . . ?
N2A C7A C6A 110.43(18) . . ?
C8A C7A C6A 109.84(18) . . ?
N2A C7A H7A 107.6 . . ?
C8A C7A H7A 107.6 . . ?
C6A C7A H7A 107.6 . . ?
O3B C6B N1B 122.6(2) . . ?
O3B C6B C7B 119.6(2) . . ?
N1B C6B C7B 117.8(2) . . ?
O3A C6A N1A 122.8(2) . . ?
O3A C6A C7A 122.2(2) . . ?
N1A C6A C7A 114.93(19) . . ?
C3B C5B H5BA 109.5 . . ?
C3B C5B H5BB 109.5 . . ?
H5BA C5B H5BB 109.5 . . ?
C3B C5B H5BC 109.5 . . ?
H5BA C5B H5BC 109.5 . . ?
H5BB C5B H5BC 109.5 . . ?
C3A C5A H5AA 109.5 . . ?
C3A C5A H5AB 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
C3A C5A H5AC 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C3B C4B H4BA 109.5 . . ?
C3B C4B H4BB 109.5 . . ?
H4BA C4B H4BB 109.5 . . ?
C3B C4B H4BC 109.5 . . ?
H4BA C4B H4BC 109.5 . . ?
H4BB C4B H4BC 109.5 . . ?
C27B N4B C26B 123.3(2) . . ?
C27B N4B H4B 118.3 . . ?
C26B N4B H4B 118.3 . . ?
C12B O4B H1 105(2) . . ?
C9A C8A C7A 114.42(19) . . ?
C9A C8A H8AA 108.7 . . ?
C7A C8A H8AA 108.7 . . ?
C9A C8A H8AB 108.7 . . ?
C7A C8A H8AB 108.7 . . ?
H8AA C8A H8AB 107.6 . . ?
C27A O8A C28A 121.5(2) . . ?
N2B C7B C8B 111.7(2) . . ?
N2B C7B C6B 112.4(2) . . ?
C8B C7B C6B 113.4(2) . . ?
N2B C7B H7B 106.2 . . ?
C8B C7B H7B 106.2 . . ?
C6B C7B H7B 106.2 . . ?
C14A C9A C10A 117.6(2) . . ?
C14A C9A C8A 120.2(2) . . ?
C10A C9A C8A 122.1(2) . . ?
C7B C8B C9B 114.3(2) . . ?
C7B C8B H8BA 108.7 . . ?
C9B C8B H8BA 108.7 . . ?
C7B C8B H8BB 108.7 . . ?
C9B C8B H8BB 108.7 . . ?
H8BA C8B H8BB 107.6 . . ?
C27B O8B C28B 122.13(19) . . ?
C11A C10A C9A 121.5(2) . . ?
C11A C10A H10A 119.3 . . ?
C9A C10A H10A 119.3 . . ?
C14B C9B C10B 117.2(2) . . ?
C14B C9B C8B 119.3(2) . . ?
C10B C9B C8B 123.5(2) . . ?
C10A C11A C12A 119.9(2) . . ?
C10A C11A H11A 120.1 . . ?
C12A C11A H11A 120.1 . . ?
C11B C10B C9B 121.1(2) . . ?
C11B C10B H10B 119.5 . . ?
C9B C10B H10B 119.5 . . ?
O4A C12A C13A 118.0(2) . . ?
O4A C12A C11A 122.6(2) . . ?
C13A C12A C11A 119.4(2) . . ?
C12B C11B C10B 120.0(2) . . ?
C12B C11B H11B 120.0 . . ?
C10B C11B H11B 120.0 . . ?
C14A C13A C12A 119.9(2) . . ?
C14A C13A H13A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
O4B C12B C11B 118.0(2) . . ?
O4B C12B C13B 122.1(2) . . ?
C11B C12B C13B 119.9(2) . . ?
C13A C14A C9A 121.7(2) . . ?
C13A C14A H14A 119.1 . . ?
C9A C14A H14A 119.1 . . ?
C14B C13B C12B 119.1(2) . . ?
C14B C13B H13B 120.4 . . ?
C12B C13B H13B 120.4 . . ?
O5A C15A N2A 122.1(2) . . ?
O5A C15A C16A 120.6(2) . . ?
N2A C15A C16A 117.2(2) . . ?
C9B C14B C13B 122.5(2) . . ?
C9B C14B H14B 118.8 . . ?
C13B C14B H14B 118.8 . . ?
N3A C16A C18A 110.5(2) . . ?
N3A C16A C17A 107.5(2) . . ?
C18A C16A C17A 110.9(2) . . ?
N3A C16A C15A 111.03(18) . . ?
C18A C16A C15A 110.1(2) . . ?
C17A C16A C15A 106.8(2) . . ?
O5B C15B N2B 121.1(2) . . ?
O5B C15B C16B 119.9(2) . . ?
N2B C15B C16B 118.8(2) . . ?
C16A C17A H17A 109.5 . . ?
C16A C17A H17B 109.5 . . ?
H17A C17A H17B 109.5 . . ?
C16A C17A H17C 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
N3B C16B C17B 110.5(2) . . ?
N3B C16B C15B 111.74(19) . . ?
C17B C16B C15B 109.5(2) . . ?
N3B C16B C18B 108.0(2) . . ?
C17B C16B C18B 111.0(2) . . ?
C15B C16B C18B 106.1(2) . . ?
C16A C18A H18A 109.5 . . ?
C16A C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
C16A C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C16B C17B H17D 109.5 . . ?
C16B C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
C16B C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
O6A C19A N3A 121.6(2) . . ?
O6A C19A C20A 122.6(2) . . ?
N3A C19A C20A 115.75(19) . . ?
C16B C18B H18D 109.5 . . ?
C16B C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
C16B C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C19A C20A C21A 117.73(18) . . ?
C19A C20A H20A 107.9 . . ?
C21A C20A H20A 107.9 . . ?
C19A C20A H20B 107.9 . . ?
C21A C20A H20B 107.9 . . ?
H20A C20A H20B 107.2 . . ?
O6B C19B N3B 122.4(2) . . ?
O6B C19B C20B 123.5(2) . . ?
N3B C19B C20B 114.09(19) . . ?
C26A C21A C20A 111.19(19) . . ?
C26A C21A C25A 111.6(2) . . ?
C20A C21A C25A 111.93(19) . . ?
C26A C21A C22A 111.22(19) . . ?
C20A C21A C22A 107.96(18) . . ?
C25A C21A C22A 102.55(19) . . ?
C19B C20B C21B 117.27(19) . . ?
C19B C20B H20C 108.0 . . ?
C21B C20B H20C 108.0 . . ?
C19B C20B H20D 108.0 . . ?
C21B C20B H20D 108.0 . . ?
H20C C20B H20D 107.2 . . ?
C23A C22A C21A 106.5(2) . . ?
C23A C22A H22A 110.4 . . ?
C21A C22A H22A 110.4 . . ?
C23A C22A H22B 110.4 . . ?
C21A C22A H22B 110.4 . . ?
H22A C22A H22B 108.6 . . ?
C20B C21B C26B 110.41(19) . . ?
C20B C21B C25B 108.8(2) . . ?
C26B C21B C25B 111.2(2) . . ?
C20B C21B C22B 113.17(19) . . ?
C26B C21B C22B 109.5(2) . . ?
C25B C21B C22B 103.5(2) . . ?
C24A C23A C22A 104.1(5) . . ?
C24A C23A C22A 108.8(3) . . ?
C24A C23A H23A 109.9 . . ?
C22A C23A H23A 109.9 . . ?
C24A C23A H23B 109.9 . . ?
C22A C23A H23B 109.9 . . ?
H23A C23A H23B 108.3 . . ?
C23B C22B C21B 105.7(2) . . ?
C23B C22B H22C 110.6 . . ?
C21B C22B H22C 110.6 . . ?
C23B C22B H22D 110.6 . . ?
C21B C22B H22D 110.6 . . ?
H22C C22B H22D 108.7 . . ?
C24B C23B C22B 110.8(4) . . ?
C22B C23B C24B 100.9(3) . . ?
C22B C23B H23C 111.6 . . ?
C24B C23B H23C 111.6 . . ?
C22B C23B H23D 111.6 . . ?
C24B C23B H23D 111.6 . . ?
H23C C23B H23D 109.4 . . ?
C24A C25A C21A 108.4(4) . . ?
C21A C25A C24A 103.1(2) . . ?
C21A C25A H25A 111.1 . . ?
C24A C25A H25A 111.1 . . ?
C21A C25A H25B 111.1 . . ?
C24A C25A H25B 111.1 . . ?
H25A C25A H25B 109.1 . . ?
N4A C26A C21A 112.2(2) . . ?
N4A C26A H26A 109.2 . . ?
C21A C26A H26A 109.2 . . ?
N4A C26A H26B 109.2 . . ?
C21A C26A H26B 109.2 . . ?
H26A C26A H26B 107.9 . . ?
C24B C25B C21B 106.7(4) . . ?
C24B C25B C21B 106.5(2) . . ?
C24B C25B H25C 110.4 . . ?
C21B C25B H25C 110.4 . . ?
C24B C25B H25D 110.4 . . ?
C21B C25B H25D 110.4 . . ?
H25C C25B H25D 108.6 . . ?
O7A C27A O8A 124.9(2) . . ?
O7A C27A N4A 124.5(2) . . ?
O8A C27A N4A 110.6(2) . . ?
N4B C26B C21B 112.9(2) . . ?
N4B C26B H26C 109.0 . . ?
C21B C26B H26C 109.0 . . ?
N4B C26B H26D 109.0 . . ?
C21B C26B H26D 109.0 . . ?
H26C C26B H26D 107.8 . . ?
O8A C28A C29A 109.8(2) . . ?
O8A C28A C30A 101.4(2) . . ?
C29A C28A C30A 110.1(3) . . ?
O8A C28A C31A 110.9(2) . . ?
C29A C28A C31A 112.2(3) . . ?
C30A C28A C31A 111.9(3) . . ?
O7B C27B O8B 126.0(2) . . ?
O7B C27B N4B 124.9(2) . . ?
O8B C27B N4B 109.1(2) . . ?
C28A C29A H29A 109.5 . . ?
C28A C29A H29B 109.5 . . ?
H29A C29A H29B 109.5 . . ?
C28A C29A H29C 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
O8B C28B C30B 102.0(2) . . ?
O8B C28B C31B 109.0(2) . . ?
C30B C28B C31B 110.9(2) . . ?
O8B C28B C29B 111.6(2) . . ?
C30B C28B C29B 110.5(2) . . ?
C31B C28B C29B 112.3(2) . . ?
C28A C30A H30A 109.5 . . ?
C28A C30A H30B 109.5 . . ?
H30A C30A H30B 109.5 . . ?
C28A C30A H30C 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C28B C29B H29D 109.5 . . ?
C28B C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
C28B C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C28A C31A H31A 109.5 . . ?
C28A C31A H31B 109.5 . . ?
H31A C31A H31B 109.5 . . ?
C28A C31A H31C 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
C28B C31B H31D 109.5 . . ?
C28B C31B H31E 109.5 . . ?
H31D C31B H31E 109.5 . . ?
C28B C31B H31F 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
C28B C30B H30D 109.5 . . ?
C28B C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
C28B C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C25B C24B C23B 101.3(3) . . ?
C25B C24B H24A 111.5 . . ?
C23B C24B H24A 111.5 . . ?
C25B C24B H24B 111.5 . . ?
C23B C24B H24B 111.5 . . ?
H24A C24B H24B 109.3 . . ?
C23A C24A C25A 102.8(3) . . ?
C23A C24A H24X 111.2 . . ?
C25A C24A H24X 111.2 . . ?
C23A C24A H24Y 111.2 . . ?
C25A C24A H24Y 111.2 . . ?
H24X C24A H24Y 109.1 . . ?
C23B C24B C25B 107.6(6) . . ?
C23B C24B H24A 110.2 . . ?
C25B C24B H24A 110.2 . . ?
C23B C24B H24B 110.2 . . ?
C25B C24B H24B 110.2 . . ?
H24A C24B H24B 108.5 . . ?
C25A C24A C23A 111.0(7) . . ?
C25A C24A H24E 109.4 . . ?
C23A C24A H24E 109.4 . . ?
C25A C24A H24F 109.4 . . ?
C23A C24A H24F 109.4 . . ?
H24E C24A H24F 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1A O1A C2A O2A -3.1(3) . . . . ?
C1A O1A C2A C3A 170.5(2) . . . . ?
C1B O1B C2B O2B 4.3(3) . . . . ?
C1B O1B C2B C3B -170.07(19) . . . . ?
C6A N1A C3A C2A -59.0(2) . . . . ?
C6A N1A C3A C4A 66.6(3) . . . . ?
C6A N1A C3A C5A -173.11(19) . . . . ?
O2A C2A C3A N1A -40.5(3) . . . . ?
O1A C2A C3A N1A 145.90(18) . . . . ?
O2A C2A C3A C4A -163.6(2) . . . . ?
O1A C2A C3A C4A 22.8(3) . . . . ?
O2A C2A C3A C5A 75.1(3) . . . . ?
O1A C2A C3A C5A -98.5(2) . . . . ?
C6B N1B C3B C5B -66.2(3) . . . . ?
C6B N1B C3B C4B 173.9(2) . . . . ?
C6B N1B C3B C2B 57.7(3) . . . . ?
O2B C2B C3B N1B 44.9(3) . . . . ?
O1B C2B C3B N1B -140.83(18) . . . . ?
O2B C2B C3B C5B 166.3(2) . . . . ?
O1B C2B C3B C5B -19.4(3) . . . . ?
O2B C2B C3B C4B -72.6(3) . . . . ?
O1B C2B C3B C4B 101.7(2) . . . . ?
C15A N2A C7A C8A -71.7(3) . . . . ?
C15A N2A C7A C6A 52.3(3) . . . . ?
C3B N1B C6B O3B -21.1(4) . . . . ?
C3B N1B C6B C7B 157.4(2) . . . . ?
C3A N1A C6A O3A 16.6(3) . . . . ?
C3A N1A C6A C7A -166.52(18) . . . . ?
N2A C7A C6A O3A -139.3(2) . . . . ?
C8A C7A C6A O3A -13.1(3) . . . . ?
N2A C7A C6A N1A 43.8(3) . . . . ?
C8A C7A C6A N1A 169.97(19) . . . . ?
N2A C7A C8A C9A -50.4(3) . . . . ?
C6A C7A C8A C9A -174.69(19) . . . . ?
C15B N2B C7B C8B 157.2(2) . . . . ?
C15B N2B C7B C6B -74.0(3) . . . . ?
O3B C6B C7B N2B 159.9(2) . . . . ?
N1B C6B C7B N2B -18.7(3) . . . . ?
O3B C6B C7B C8B -72.3(3) . . . . ?
N1B C6B C7B C8B 109.2(2) . . . . ?
C7A C8A C9A C14A 92.8(3) . . . . ?
C7A C8A C9A C10A -88.8(3) . . . . ?
N2B C7B C8B C9B -64.0(3) . . . . ?
C6B C7B C8B C9B 167.79(19) . . . . ?
C14A C9A C10A C11A -0.4(3) . . . . ?
C8A C9A C10A C11A -178.8(2) . . . . ?
C7B C8B C9B C14B 174.1(2) . . . . ?
C7B C8B C9B C10B -3.7(3) . . . . ?
C9A C10A C11A C12A 0.1(4) . . . . ?
C14B C9B C10B C11B -3.3(4) . . . . ?
C8B C9B C10B C11B 174.5(2) . . . . ?
C10A C11A C12A O4A -179.6(2) . . . . ?
C10A C11A C12A C13A 0.4(4) . . . . ?
C9B C10B C11B C12B -0.1(4) . . . . ?
O4A C12A C13A C14A 179.4(2) . . . . ?
C11A C12A C13A C14A -0.7(4) . . . . ?
C10B C11B C12B O4B -175.0(2) . . . . ?
C10B C11B C12B C13B 3.6(4) . . . . ?
C12A C13A C14A C9A 0.4(4) . . . . ?
C10A C9A C14A C13A 0.1(4) . . . . ?
C8A C9A C14A C13A 178.6(2) . . . . ?
O4B C12B C13B C14B 175.0(2) . . . . ?
C11B C12B C13B C14B -3.6(4) . . . . ?
C7A N2A C15A O5A 5.2(3) . . . . ?
C7A N2A C15A C16A -177.8(2) . . . . ?
C10B C9B C14B C13B 3.4(4) . . . . ?
C8B C9B C14B C13B -174.6(2) . . . . ?
C12B C13B C14B C9B 0.0(4) . . . . ?
C19A N3A C16A C18A -62.9(3) . . . . ?
C19A N3A C16A C17A 175.9(2) . . . . ?
C19A N3A C16A C15A 59.5(3) . . . . ?
O5A C15A C16A N3A -155.0(2) . . . . ?
N2A C15A C16A N3A 28.0(3) . . . . ?
O5A C15A C16A C18A -32.3(3) . . . . ?
N2A C15A C16A C18A 150.6(2) . . . . ?
O5A C15A C16A C17A 88.2(3) . . . . ?
N2A C15A C16A C17A -88.9(2) . . . . ?
C7B N2B C15B O5B 1.6(3) . . . . ?
C7B N2B C15B C16B -173.6(2) . . . . ?
C19B N3B C16B C17B 62.8(3) . . . . ?
C19B N3B C16B C15B -59.4(3) . . . . ?
C19B N3B C16B C18B -175.7(2) . . . . ?
O5B C15B C16B N3B 154.2(2) . . . . ?
N2B C15B C16B N3B -30.6(3) . . . . ?
O5B C15B C16B C17B 31.5(3) . . . . ?
N2B C15B C16B C17B -153.3(2) . . . . ?
O5B C15B C16B C18B -88.4(3) . . . . ?
N2B C15B C16B C18B 86.9(3) . . . . ?
C16A N3A C19A O6A -11.6(3) . . . . ?
C16A N3A C19A C20A 167.2(2) . . . . ?
O6A C19A C20A C21A -29.5(3) . . . . ?
N3A C19A C20A C21A 151.7(2) . . . . ?
C16B N3B C19B O6B 14.3(3) . . . . ?
C16B N3B C19B C20B -163.8(2) . . . . ?
C19A C20A C21A C26A -57.5(3) . . . . ?
C19A C20A C21A C25A 68.1(3) . . . . ?
C19A C20A C21A C22A -179.7(2) . . . . ?
O6B C19B C20B C21B 25.7(3) . . . . ?
N3B C19B C20B C21B -156.3(2) . . . . ?
C26A C21A C22A C23A 138.9(2) . . . . ?
C20A C21A C22A C23A -98.9(2) . . . . ?
C25A C21A C22A C23A 19.5(3) . . . . ?
C19B C20B C21B C26B 59.3(3) . . . . ?
C19B C20B C21B C25B -178.4(2) . . . . ?
C19B C20B C21B C22B -63.9(3) . . . . ?
C21A C22A C23A C24A -27.3(7) . . . . ?
C21A C22A C23A C24A 5.9(4) . . . . ?
C20B C21B C22B C23B -134.1(3) . . . . ?
C26B C21B C22B C23B 102.2(3) . . . . ?
C25B C21B C22B C23B -16.5(3) . . . . ?
C21B C22B C23B C24B 3.6(7) . . . . ?
C21B C22B C23B C24B 38.7(4) . . . . ?
C26A C21A C25A C24A -123.8(7) . . . . ?
C20A C21A C25A C24A 110.9(7) . . . . ?
C22A C21A C25A C24A -4.6(7) . . . . ?
C26A C21A C25A C24A -155.1(3) . . . . ?
C20A C21A C25A C24A 79.5(3) . . . . ?
C22A C21A C25A C24A -35.9(3) . . . . ?
C27A N4A C26A C21A 107.7(3) . . . . ?
C20A C21A C26A N4A -60.0(2) . . . . ?
C25A C21A C26A N4A 174.25(19) . . . . ?
C22A C21A C26A N4A 60.4(3) . . . . ?
C20B C21B C25B C24B 144.3(6) . . . . ?
C26B C21B C25B C24B -93.9(6) . . . . ?
C22B C21B C25B C24B 23.7(6) . . . . ?
C20B C21B C25B C24B 106.7(3) . . . . ?
C26B C21B C25B C24B -131.4(3) . . . . ?
C22B C21B C25B C24B -13.9(3) . . . . ?
C28A O8A C27A O7A 3.4(4) . . . . ?
C28A O8A C27A N4A -175.1(2) . . . . ?
C26A N4A C27A O7A 10.2(4) . . . . ?
C26A N4A C27A O8A -171.3(2) . . . . ?
C27B N4B C26B C21B -102.5(3) . . . . ?
C20B C21B C26B N4B 61.6(3) . . . . ?
C25B C21B C26B N4B -59.3(3) . . . . ?
C22B C21B C26B N4B -173.10(19) . . . . ?
C27A O8A C28A C29A 62.8(3) . . . . ?
C27A O8A C28A C30A 179.3(3) . . . . ?
C27A O8A C28A C31A -61.7(3) . . . . ?
C28B O8B C27B O7B -10.0(4) . . . . ?
C28B O8B C27B N4B 170.1(2) . . . . ?
C26B N4B C27B O7B -10.2(4) . . . . ?
C26B N4B C27B O8B 169.7(2) . . . . ?
C27B O8B C28B C30B 177.2(2) . . . . ?
C27B O8B C28B C31B -65.5(3) . . . . ?
C27B O8B C28B C29B 59.1(3) . . . . ?
C21B C25B C24B C23B 37.2(4) . . . . ?
C22B C23B C24B C25B -47.0(4) . . . . ?
C22A C23A C24A C25A -28.2(4) . . . . ?
C21A C25A C24A C23A 40.2(3) . . . . ?
C22B C23B C24B C25B 11.7(10) . . . . ?
C21B C25B C24B C23B -22.3(9) . . . . ?
C21A C25A C24A C23A -13.0(12) . . . . ?
C22A C23A C24A C25A 25.2(11) . . . . ?

_refine_diff_density_max         0.263
_refine_diff_density_min         -0.337
_refine_diff_density_rms         0.073

####################################################################### 
# 
# 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_p21
_database_code_depnum_ccdc_archive 'CCDC 1542088'
_audit_update_record             
;
2017-04-04 deposited with the CCDC.
2018-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C112 H199 N16 O28'
_chemical_formula_weight         2217.86

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

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

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

_cell_length_a                   20.81140(10)
_cell_length_b                   12.83240(10)
_cell_length_c                   23.6124(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.8460(10)
_cell_angle_gamma                90
_cell_volume                     6193.29(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    5627
_cell_measurement_theta_min      31.4
_cell_measurement_theta_max      73.4

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_F_000             2414
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    0.694
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.850
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rigaku FRX rotating anode'
_diffrn_measurement_device_type  
;
AFC11 (Right): Eulerian 3 circle
;
_diffrn_detector                 PILT
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_reflns_number            41053
_diffrn_reflns_av_unetI/netI     0.0102
_diffrn_reflns_av_R_equivalents  0.0148
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.599
_diffrn_reflns_theta_max         70.055
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.838
_diffrn_reflns_point_group_measured_fraction_full 0.846
_reflns_number_total             19726
_reflns_number_gt                19618
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.624
_reflns_Friedel_fraction_max     0.677
_reflns_Friedel_fraction_full    0.689

_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.
;

_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
;
_computing_structure_solution    'SHELXT ((Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Shelxle (Dittrich and coll, 2011)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1640P)²+5.6095P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.0017(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 7420 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.17(3)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         19726
_refine_ls_number_parameters     1444
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0800
_refine_ls_wR_factor_ref         0.2355
_refine_ls_wR_factor_gt          0.2351
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.001

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
C1D C 1.1021(4) 0.9350(6) 0.3017(3) 0.0574(18) Uani 1 1 d . . . . .
H1DA H 1.134252 0.988407 0.312869 0.086 Uiso 1 1 calc R U . . .
H1DB H 1.102014 0.888348 0.333447 0.086 Uiso 1 1 calc R U . . .
H1DC H 1.059645 0.966345 0.290839 0.086 Uiso 1 1 calc R U . . .
C1B C 0.3825(4) 0.1803(6) 0.1973(3) 0.063(2) Uani 1 1 d . . . . .
H1BA H 0.349543 0.128347 0.185204 0.095 Uiso 1 1 calc R U . . .
H1BB H 0.424612 0.147397 0.206483 0.095 Uiso 1 1 calc R U . . .
H1BC H 0.382368 0.229544 0.166650 0.095 Uiso 1 1 calc R U . . .
C19C C 0.9867(2) 0.3576(4) 0.50782(19) 0.0246(9) Uani 1 1 d . . . . .
C1C C 0.9087(4) 0.0076(8) 0.1985(3) 0.069(2) Uani 1 1 d . . . . .
H1CA H 0.866783 -0.024802 0.186643 0.103 Uiso 1 1 calc R U . . .
H1CB H 0.939249 -0.042566 0.218151 0.103 Uiso 1 1 calc R U . . .
H1CC H 0.924073 0.033154 0.165217 0.103 Uiso 1 1 calc R U . . .
C3C C 0.8637(3) 0.0699(5) 0.2756(3) 0.0437(15) Uani 1 1 d . . . . .
O3A O 0.3446(5) 0.6152(9) 0.7559(4) 0.125(3) Uiso 1 1 d D . . . .
C5C C 0.8584(2) 0.1560(4) 0.3155(2) 0.0288(10) Uani 1 1 d . . . . .
C5D C 1.1046(2) 0.7290(4) 0.19318(17) 0.0206(9) Uani 1 1 d . . . . .
C5B C 0.3826(2) 0.3829(4) 0.3092(2) 0.0257(10) Uani 1 1 d . . . . .
C7C C 0.8259(3) 0.1143(7) 0.3652(4) 0.066(2) Uani 1 1 d . . . . .
H7CA H 0.782364 0.090888 0.349649 0.098 Uiso 1 1 calc R U . . .
H7CB H 0.824191 0.169034 0.392549 0.098 Uiso 1 1 calc R U . . .
H7CC H 0.851181 0.057235 0.383970 0.098 Uiso 1 1 calc R U . . .
C6C C 0.8156(2) 0.2422(4) 0.2843(2) 0.0299(10) Uani 1 1 d . . . . .
H6CA H 0.837196 0.273652 0.256136 0.045 Uiso 1 1 calc R U . . .
H6CB H 0.808001 0.293916 0.311693 0.045 Uiso 1 1 calc R U . . .
H6CC H 0.774532 0.213331 0.265515 0.045 Uiso 1 1 calc R U . . .
C9C C 0.9752(2) 0.1386(4) 0.35896(18) 0.0234(9) Uani 1 1 d . . . . .
C11C C 1.0377(2) 0.1970(4) 0.38675(18) 0.0233(9) Uani 1 1 d . . . . .
H11C H 1.054509 0.230809 0.355310 0.028 Uiso 1 1 calc R U . . .
C13C C 1.1591(2) 0.1695(4) 0.4307(2) 0.0334(11) Uani 1 1 d . . . . .
H13C H 1.157821 0.230362 0.455580 0.040 Uiso 1 1 calc R U . . .
C12C C 1.0907(2) 0.1227(4) 0.4157(2) 0.0283(10) Uani 1 1 d . . . . .
H12A H 1.092023 0.063445 0.390488 0.034 Uiso 1 1 calc R U . . .
H12B H 1.078591 0.096862 0.450915 0.034 Uiso 1 1 calc R U . . .
C15C C 1.2048(3) 0.0868(5) 0.4644(3) 0.0480(14) Uani 1 1 d . . . . .
H15A H 1.202521 0.023944 0.442011 0.072 Uiso 1 1 calc R U . . .
H15B H 1.191342 0.072467 0.500314 0.072 Uiso 1 1 calc R U . . .
H15C H 1.248908 0.112390 0.471730 0.072 Uiso 1 1 calc R U . . .
C14C C 1.1858(3) 0.2027(6) 0.3782(3) 0.0504(15) Uani 1 1 d . . . . .
H14A H 1.187268 0.143541 0.353511 0.076 Uiso 1 1 calc R U . . .
H14B H 1.229192 0.230132 0.390068 0.076 Uiso 1 1 calc R U . . .
H14C H 1.158051 0.255301 0.357569 0.076 Uiso 1 1 calc R U . . .
C17C C 0.9930(2) 0.2621(3) 0.46931(19) 0.0205(9) Uani 1 1 d . . . . .
C21C C 0.9323(3) 0.3406(5) 0.5419(3) 0.0410(13) Uani 1 1 d . . . . .
H21A H 0.890795 0.340704 0.515971 0.062 Uiso 1 1 calc R U . . .
H21B H 0.933250 0.395507 0.569598 0.062 Uiso 1 1 calc R U . . .
H21C H 0.938608 0.274776 0.561466 0.062 Uiso 1 1 calc R U . . .
C20C C 1.0532(3) 0.3714(4) 0.5482(2) 0.0357(12) Uani 1 1 d . . . . .
H20A H 1.086659 0.381090 0.525626 0.053 Uiso 1 1 calc R U . . .
H20B H 1.062944 0.310530 0.571853 0.053 Uiso 1 1 calc R U . . .
H20C H 1.051713 0.431307 0.572252 0.053 Uiso 1 1 calc R U . . .
C23C C 0.9281(2) 0.4660(4) 0.4266(2) 0.0252(9) Uani 1 1 d . . . . .
C28C C 0.8419(2) 0.5467(4) 0.3055(2) 0.0297(10) Uani 1 1 d . . . . .
H28A H 0.809136 0.556091 0.329306 0.036 Uiso 1 1 calc R U . . .
H28B H 0.844206 0.473365 0.296207 0.036 Uiso 1 1 calc R U . . .
C27C C 0.9036(3) 0.7029(4) 0.3204(2) 0.0332(11) Uani 1 1 d . . . . .
H27A H 0.878080 0.740314 0.344192 0.040 Uiso 1 1 calc R U . . .
H27B H 0.946859 0.733902 0.325555 0.040 Uiso 1 1 calc R U . . .
C26C C 0.9085(2) 0.5859(4) 0.3369(2) 0.0260(10) Uani 1 1 d . . . . .
C25C C 0.9199(3) 0.5759(4) 0.4028(2) 0.0312(11) Uani 1 1 d . . . . .
H25A H 0.958762 0.615479 0.418919 0.037 Uiso 1 1 calc R U . . .
H25B H 0.883257 0.607951 0.416163 0.037 Uiso 1 1 calc R U . . .
O2D O 1.11749(18) 0.8779(3) 0.25349(15) 0.0359(8) Uani 1 1 d . . . . .
O2C O 0.9027(3) 0.0967(3) 0.23837(17) 0.0531(13) Uani 1 1 d . . . . .
O2B O 0.3688(2) 0.2340(3) 0.24786(18) 0.0428(10) Uani 1 1 d . . . . .
C33C C 0.9628(3) 0.5299(5) 0.3116(3) 0.0377(12) Uani 1 1 d . . . . .
H33A H 0.965906 0.458197 0.324942 0.045 Uiso 1 1 calc R U . . .
H33B H 0.950515 0.528850 0.269915 0.045 Uiso 1 1 calc R U . . .
C35C C 1.0767(3) 0.5380(5) 0.3624(3) 0.0401(13) Uani 1 1 d . . . . .
C3B C 0.4027(3) 0.3220(4) 0.2585(2) 0.0324(11) Uani 1 1 d . . . . .
C39C C 1.2307(3) 0.6722(7) 0.3956(3) 0.061(2) Uani 1 1 d . . . . .
H39A H 1.234324 0.670645 0.355636 0.091 Uiso 1 1 calc R U . . .
H39B H 1.273515 0.667082 0.419173 0.091 Uiso 1 1 calc R U . . .
H39C H 1.210643 0.736446 0.403756 0.091 Uiso 1 1 calc R U . . .
C38C C 1.1897(3) 0.5826(5) 0.4082(3) 0.0415(13) Uani 1 1 d . . . . .
C41C C 1.1773(3) 0.5866(7) 0.4697(3) 0.0539(17) Uani 1 1 d . . . . .
H41A H 1.158369 0.652682 0.476255 0.081 Uiso 1 1 calc R U . . .
H41B H 1.218003 0.578134 0.496232 0.081 Uiso 1 1 calc R U . . .
H41C H 1.147890 0.531670 0.475291 0.081 Uiso 1 1 calc R U . . .
C40C C 1.2202(3) 0.4801(7) 0.3955(4) 0.063(2) Uani 1 1 d . . . . .
H40A H 1.218299 0.473704 0.354741 0.095 Uiso 1 1 calc R U . . .
H40B H 1.196741 0.423533 0.408752 0.095 Uiso 1 1 calc R U . . .
H40C H 1.265070 0.478247 0.415059 0.095 Uiso 1 1 calc R U . . .
C3D C 1.0823(2) 0.7915(4) 0.24066(18) 0.0223(9) Uani 1 1 d . . . . .
O4D O 1.04140(19) 0.7641(3) 0.26773(15) 0.0339(8) Uani 1 1 d . . . . .
O4C O 0.8326(2) -0.0086(3) 0.2712(3) 0.0750(19) Uani 1 1 d . . . . .
O4B O 0.4401(2) 0.3532(3) 0.22981(17) 0.0442(10) Uani 1 1 d . . . . .
C5A C 0.3272(2) 0.3693(4) 0.7807(2) 0.0299(10) Uani 1 1 d . . . . .
H5AA H 0.284739 0.393872 0.762647 0.045 Uiso 1 1 calc R U . . .
H5AB H 0.322675 0.316276 0.808324 0.045 Uiso 1 1 calc R U . . .
H5AC H 0.349221 0.340806 0.751881 0.045 Uiso 1 1 calc R U . . .
C6A C 0.3674(2) 0.4602(4) 0.8112(2) 0.0295(10) Uani 1 1 d . . . . .
C6B C 0.3509(3) 0.3155(5) 0.3489(2) 0.0376(12) Uani 1 1 d . . . . .
H6BA H 0.309531 0.290380 0.328390 0.056 Uiso 1 1 calc R U . . .
H6BB H 0.344109 0.355951 0.381476 0.056 Uiso 1 1 calc R U . . .
H6BC H 0.378852 0.257469 0.361959 0.056 Uiso 1 1 calc R U . . .
C6D C 1.1458(3) 0.6383(4) 0.2223(2) 0.0322(11) Uani 1 1 d . . . . .
H6DA H 1.159283 0.595191 0.193444 0.048 Uiso 1 1 calc R U . . .
H6DB H 1.120247 0.597767 0.244103 0.048 Uiso 1 1 calc R U . . .
H6DC H 1.183732 0.665106 0.247661 0.048 Uiso 1 1 calc R U . . .
C7A C 0.3287(3) 0.5136(8) 0.8515(4) 0.089(4) Uani 1 1 d . . . . .
H7AA H 0.285809 0.530645 0.830732 0.134 Uiso 1 1 calc R U . . .
H7AB H 0.350880 0.576295 0.866416 0.134 Uiso 1 1 calc R U . . .
H7AC H 0.325102 0.467753 0.882886 0.134 Uiso 1 1 calc R U . . .
C7B C 0.3370(3) 0.4701(4) 0.2816(2) 0.0320(11) Uani 1 1 d . . . . .
H7BA H 0.358736 0.511093 0.256958 0.048 Uiso 1 1 calc R U . . .
H7BB H 0.325540 0.513618 0.311289 0.048 Uiso 1 1 calc R U . . .
H7BC H 0.297981 0.440143 0.259344 0.048 Uiso 1 1 calc R U . . .
C7D C 1.1446(2) 0.7953(4) 0.1577(2) 0.0275(10) Uani 1 1 d . . . . .
H7DA H 1.150715 0.756908 0.124220 0.041 Uiso 1 1 calc R U . . .
H7DB H 1.186452 0.811388 0.180885 0.041 Uiso 1 1 calc R U . . .
H7DC H 1.121513 0.858764 0.145926 0.041 Uiso 1 1 calc R U . . .
N8A N 0.42894(18) 0.4210(3) 0.84360(16) 0.0242(8) Uani 1 1 d . . . . .
H8A H 0.433395 0.355443 0.850801 0.029 Uiso 1 1 calc R U . . .
N8C N 0.92215(18) 0.1997(3) 0.34107(15) 0.0229(8) Uani 1 1 d . . . . .
H8C H 0.926081 0.266156 0.344886 0.028 Uiso 1 1 calc R U . . .
N8B N 0.4424(2) 0.4311(3) 0.34098(17) 0.0272(8) Uani 1 1 d . . . . .
H8B H 0.443123 0.497073 0.347362 0.033 Uiso 1 1 calc R U . . .
N8D N 1.04702(18) 0.6862(3) 0.15607(16) 0.0226(8) Uani 1 1 d . . . . .
H8D H 1.045303 0.620764 0.148175 0.027 Uiso 1 1 calc R U . . .
C9A C 0.4788(2) 0.4857(4) 0.86234(18) 0.0202(9) Uani 1 1 d . . . . .
C9B C 0.4961(2) 0.3738(4) 0.3603(2) 0.0270(10) Uani 1 1 d . . . . .
C9D C 0.9962(2) 0.7483(4) 0.13390(18) 0.0220(9) Uani 1 1 d . . . . .
O10D O 0.99147(16) 0.8384(3) 0.14972(14) 0.0262(7) Uani 1 1 d . . . . .
O10C O 0.97502(16) 0.0449(3) 0.34970(14) 0.0267(7) Uani 1 1 d . . . . .
O10B O 0.49996(18) 0.2813(3) 0.34818(15) 0.0317(8) Uani 1 1 d . . . . .
O10A O 0.47999(16) 0.5767(3) 0.84692(14) 0.0274(7) Uani 1 1 d . . . . .
C11B C 0.5553(2) 0.4339(4) 0.3940(2) 0.0327(11) Uani 1 1 d . . . . .
H11B H 0.576258 0.467607 0.364930 0.039 Uiso 1 1 calc R U . . .
C11A C 0.53865(19) 0.4426(4) 0.90394(17) 0.0199(8) Uani 1 1 d . . . . .
H11A H 0.551596 0.495286 0.933973 0.024 Uiso 1 1 calc R U . . .
C11D C 0.9435(2) 0.7034(4) 0.08607(19) 0.0224(9) Uani 1 1 d . . . . .
H11D H 0.937127 0.754428 0.054630 0.027 Uiso 1 1 calc R U . . .
C12D C 0.8781(2) 0.6948(4) 0.1062(2) 0.0289(10) Uani 1 1 d . . . . .
H12C H 0.869272 0.760674 0.123344 0.035 Uiso 1 1 calc R U . . .
H12D H 0.882134 0.642116 0.136090 0.035 Uiso 1 1 calc R U . . .
C12B C 0.6067(3) 0.3615(5) 0.4279(3) 0.0375(12) Uani 1 1 d . . . . .
H12E H 0.591162 0.338117 0.462036 0.045 Uiso 1 1 calc R U . . .
H12F H 0.610374 0.300479 0.404465 0.045 Uiso 1 1 calc R U . . .
C12A C 0.5961(2) 0.4290(4) 0.87280(18) 0.0243(9) Uani 1 1 d . . . . .
H12G H 0.597789 0.488981 0.848104 0.029 Uiso 1 1 calc R U . . .
H12H H 0.588159 0.368000 0.848245 0.029 Uiso 1 1 calc R U . . .
C13A C 0.6632(2) 0.4169(4) 0.9131(2) 0.0279(10) Uani 1 1 d . . . . .
H13A H 0.662741 0.351841 0.934803 0.034 Uiso 1 1 calc R U . . .
C13B C 0.6746(3) 0.4082(5) 0.4467(3) 0.0476(15) Uani 1 1 d . . . . .
H13B H 0.669998 0.478278 0.462024 0.057 Uiso 1 1 calc R U . . .
C14A C 0.6784(2) 0.5056(5) 0.9560(3) 0.0404(13) Uani 1 1 d . . . . .
H14D H 0.675937 0.570675 0.935680 0.061 Uiso 1 1 calc R U . . .
H14E H 0.721652 0.496756 0.978307 0.061 Uiso 1 1 calc R U . . .
H14F H 0.647233 0.505553 0.981298 0.061 Uiso 1 1 calc R U . . .
C13D C 0.8189(2) 0.6672(5) 0.0589(2) 0.0359(12) Uani 1 1 d . . . . .
H13D H 0.822469 0.593801 0.048390 0.043 Uiso 1 1 calc R U . . .
C15A C 0.7158(2) 0.4081(5) 0.8763(2) 0.0400(13) Uani 1 1 d . . . . .
H15D H 0.705463 0.351477 0.849582 0.060 Uiso 1 1 calc R U . . .
H15E H 0.757473 0.395490 0.900739 0.060 Uiso 1 1 calc R U . . .
H15F H 0.717740 0.471867 0.855393 0.060 Uiso 1 1 calc R U . . .
C14D C 0.7559(3) 0.6811(6) 0.0828(3) 0.0515(17) Uani 1 1 d . . . . .
H14G H 0.719288 0.656653 0.054917 0.077 Uiso 1 1 calc R U . . .
H14H H 0.749924 0.753487 0.090579 0.077 Uiso 1 1 calc R U . . .
H14I H 0.758878 0.641754 0.117766 0.077 Uiso 1 1 calc R U . . .
C14B C 0.7139(3) 0.3421(6) 0.4942(4) 0.067(2) Uani 1 1 d . . . . .
H14J H 0.715680 0.271640 0.480851 0.100 Uiso 1 1 calc R U . . .
H14K H 0.693358 0.343238 0.527354 0.100 Uiso 1 1 calc R U . . .
H14L H 0.757473 0.369385 0.504435 0.100 Uiso 1 1 calc R U . . .
N16A N 0.52595(17) 0.3469(3) 0.93277(15) 0.0204(7) Uani 1 1 d . . . . .
H16A H 0.540353 0.288316 0.922613 0.024 Uiso 1 1 calc R U . . .
C15D C 0.8153(3) 0.7332(6) 0.0049(3) 0.0523(16) Uani 1 1 d . . . . .
H15G H 0.852969 0.719802 -0.011989 0.078 Uiso 1 1 calc R U . . .
H15H H 0.814218 0.805609 0.014873 0.078 Uiso 1 1 calc R U . . .
H15I H 0.776363 0.715814 -0.022271 0.078 Uiso 1 1 calc R U . . .
C15B C 0.7100(4) 0.4169(8) 0.3965(5) 0.079(3) Uani 1 1 d . . . . .
H15J H 0.682731 0.452610 0.365245 0.119 Uiso 1 1 calc R U . . .
H15K H 0.719848 0.348343 0.384231 0.119 Uiso 1 1 calc R U . . .
H15L H 0.749969 0.455065 0.408311 0.119 Uiso 1 1 calc R U . . .
C17A C 0.4914(2) 0.3507(4) 0.97555(19) 0.0226(9) Uani 1 1 d . . . . .
N16D N 0.96212(17) 0.6068(3) 0.06201(15) 0.0213(7) Uani 1 1 d . . . . .
H16D H 0.947068 0.548475 0.071870 0.026 Uiso 1 1 calc R U . . .
N16C N 1.02376(17) 0.2802(3) 0.42523(16) 0.0217(8) Uani 1 1 d . . . . .
H16C H 1.035743 0.342819 0.419325 0.026 Uiso 1 1 calc R U . . .
N16B N 0.53513(19) 0.5178(3) 0.42848(17) 0.0271(8) Uani 1 1 d . . . . .
H16B H 0.547545 0.580413 0.423290 0.033 Uiso 1 1 calc R U . . .
O18A O 0.46910(16) 0.4328(3) 0.99025(14) 0.0256(7) Uani 1 1 d . . . . .
C17D C 1.0030(2) 0.6084(4) 0.02425(18) 0.0216(9) Uani 1 1 d . . . . .
C17B C 0.4975(2) 0.5002(4) 0.4683(2) 0.0263(10) Uani 1 1 d . . . . .
C19A C 0.4873(2) 0.2491(4) 1.0098(2) 0.0249(9) Uani 1 1 d . . . . .
O18D O 1.02371(16) 0.6912(3) 0.00797(14) 0.0267(7) Uani 1 1 d . . . . .
O18C O 0.97417(15) 0.1759(3) 0.48119(13) 0.0241(7) Uani 1 1 d . . . . .
O18B O 0.48054(17) 0.4131(3) 0.48092(14) 0.0287(7) Uani 1 1 d . . . . .
C20A C 0.4312(3) 0.2568(5) 1.0431(3) 0.0390(12) Uani 1 1 d . . . . .
H20D H 0.390137 0.254316 1.016557 0.059 Uiso 1 1 calc R U . . .
H20E H 0.434452 0.321317 1.064037 0.059 Uiso 1 1 calc R U . . .
H20F H 0.433686 0.199614 1.069638 0.059 Uiso 1 1 calc R U . . .
C19D C 1.0164(2) 0.5051(4) -0.00404(19) 0.0236(9) Uani 1 1 d . . . . .
C19B C 0.4808(2) 0.5970(4) 0.5014(2) 0.0283(10) Uani 1 1 d . . . . .
C21A C 0.5529(3) 0.2389(4) 1.0516(2) 0.0317(11) Uani 1 1 d . . . . .
H21D H 0.587076 0.226394 1.030285 0.048 Uiso 1 1 calc R U . . .
H21E H 0.550765 0.181785 1.077481 0.048 Uiso 1 1 calc R U . . .
H21F H 0.561885 0.302167 1.073400 0.048 Uiso 1 1 calc R U . . .
C20D C 1.0807(2) 0.5137(4) -0.0266(2) 0.0307(10) Uani 1 1 d . . . . .
H20G H 1.087861 0.450609 -0.046351 0.046 Uiso 1 1 calc R U . . .
H20H H 1.116272 0.524300 0.005256 0.046 Uiso 1 1 calc R U . . .
H20I H 1.078239 0.571495 -0.052686 0.046 Uiso 1 1 calc R U . . .
C20B C 0.4173(3) 0.5784(5) 0.5235(3) 0.0384(12) Uani 1 1 d . . . . .
H20J H 0.381530 0.573071 0.491342 0.058 Uiso 1 1 calc R U . . .
H20K H 0.409648 0.635455 0.547639 0.058 Uiso 1 1 calc R U . . .
H20L H 0.420763 0.514823 0.545308 0.058 Uiso 1 1 calc R U . . .
N22A N 0.48030(19) 0.1571(3) 0.97298(18) 0.0269(8) Uani 1 1 d . . . . .
H22A H 0.505630 0.104969 0.983724 0.032 Uiso 1 1 calc R U . . .
C21D C 0.9589(3) 0.4888(4) -0.0536(2) 0.0312(11) Uani 1 1 d . . . . .
H21G H 0.952077 0.550805 -0.076716 0.047 Uiso 1 1 calc R U . . .
H21H H 0.920208 0.473784 -0.038472 0.047 Uiso 1 1 calc R U . . .
H21I H 0.968140 0.431470 -0.076972 0.047 Uiso 1 1 calc R U . . .
C21B C 0.5380(3) 0.6126(5) 0.5524(2) 0.0400(13) Uani 1 1 d . . . . .
H21J H 0.577607 0.624241 0.538007 0.060 Uiso 1 1 calc R U . . .
H21K H 0.542809 0.551573 0.576292 0.060 Uiso 1 1 calc R U . . .
H21L H 0.529320 0.671829 0.574630 0.060 Uiso 1 1 calc R U . . .
C23A C 0.4362(2) 0.1483(4) 0.9227(2) 0.0287(10) Uani 1 1 d . . . . .
N22D N 1.01814(19) 0.4162(3) 0.03509(16) 0.0237(8) Uani 1 1 d . . . . .
H22D H 0.992761 0.364326 0.023954 0.028 Uiso 1 1 calc R U . . .
N22C N 0.97527(18) 0.4538(3) 0.47343(16) 0.0215(8) Uani 1 1 d . . . . .
H22C H 1.000635 0.505921 0.484105 0.026 Uiso 1 1 calc R U . . .
N22B N 0.4762(2) 0.6925(3) 0.46614(16) 0.0255(8) Uani 1 1 d . . . . .
H22B H 0.500641 0.744561 0.478991 0.031 Uiso 1 1 calc R U . . .
O24A O 0.40180(16) 0.2223(3) 0.90193(16) 0.0321(8) Uani 1 1 d . . . . .
C23D C 1.0573(2) 0.4107(4) 0.08776(18) 0.0225(9) Uani 1 1 d . . . . .
C23B C 0.4352(2) 0.7023(4) 0.41431(19) 0.0251(9) Uani 1 1 d . . . . .
C25A C 0.4318(2) 0.0400(4) 0.8962(2) 0.0333(11) Uani 1 1 d . . . . .
H25C H 0.396154 0.003122 0.908525 0.040 Uiso 1 1 calc R U . . .
H25D H 0.471876 0.002882 0.911732 0.040 Uiso 1 1 calc R U . . .
O24D O 1.08788(16) 0.4875(3) 0.10984(14) 0.0264(7) Uani 1 1 d . . . . .
O24C O 0.89340(16) 0.3928(3) 0.40473(15) 0.0298(7) Uani 1 1 d . . . . .
O24B O 0.40445(16) 0.6274(3) 0.39064(15) 0.0312(8) Uani 1 1 d . . . . .
C26A C 0.4213(2) 0.0354(4) 0.8306(3) 0.0366(12) Uani 1 1 d . . . . .
C25D C 1.0616(2) 0.3032(4) 0.11535(19) 0.0258(9) Uani 1 1 d . . . . .
H25E H 1.094609 0.263776 0.100504 0.031 Uiso 1 1 calc R U . . .
H25F H 1.020091 0.268310 0.102484 0.031 Uiso 1 1 calc R U . . .
C25B C 0.4305(2) 0.8119(4) 0.3891(2) 0.0298(10) Uani 1 1 d . . . . .
H25G H 0.471758 0.846872 0.402784 0.036 Uiso 1 1 calc R U . . .
H25H H 0.397120 0.849334 0.404522 0.036 Uiso 1 1 calc R U . . .
C26D C 1.0780(2) 0.2972(4) 0.18231(19) 0.0261(10) Uani 1 1 d . . . . .
C26B C 0.4145(2) 0.8217(4) 0.3228(2) 0.0304(11) Uani 1 1 d . . . . .
C27D C 1.1485(2) 0.3329(4) 0.2064(2) 0.0297(10) Uani 1 1 d . . . . .
H27C H 1.159168 0.394646 0.186343 0.036 Uiso 1 1 calc R U . . .
H27D H 1.153895 0.348564 0.247203 0.036 Uiso 1 1 calc R U . . .
C27B C 0.3448(3) 0.7842(5) 0.2967(2) 0.0357(12) Uani 1 1 d . . . . .
H27E H 0.340518 0.771348 0.255682 0.043 Uiso 1 1 calc R U . . .
H27F H 0.334331 0.720706 0.315315 0.043 Uiso 1 1 calc R U . . .
C28B C 0.2999(3) 0.8736(5) 0.3079(3) 0.0447(14) Uani 1 1 d . . . . .
H28D H 0.282703 0.860443 0.342620 0.054 Uiso 1 1 calc R U . . .
H28E H 0.263512 0.880872 0.275759 0.054 Uiso 1 1 calc R U . . .
C29B C 0.3422(3) 0.9728(6) 0.3147(3) 0.0468(14) Uani 1 1 d . . . . .
H29A H 0.324325 1.024215 0.285913 0.056 Uiso 1 1 calc R U . . .
H29B H 0.344259 1.002982 0.352696 0.056 Uiso 1 1 calc R U . . .
C28D C 1.1921(3) 0.2425(5) 0.1965(3) 0.0431(14) Uani 1 1 d . . . . .
H28F H 1.229238 0.237156 0.228020 0.052 Uiso 1 1 calc R U . . .
H28G H 1.208176 0.252292 0.160872 0.052 Uiso 1 1 calc R U . . .
C30B C 0.4103(3) 0.9379(5) 0.3066(2) 0.0360(12) Uani 1 1 d . . . . .
H30A H 0.444076 0.977355 0.331445 0.043 Uiso 1 1 calc R U . . .
H30B H 0.415226 0.947560 0.266853 0.043 Uiso 1 1 calc R U . . .
C29D C 1.1499(3) 0.1438(5) 0.1930(3) 0.0392(12) Uani 1 1 d . . . . .
H29C H 1.167812 0.095328 0.223414 0.047 Uiso 1 1 calc R U . . .
H29D H 1.147534 0.109571 0.156051 0.047 Uiso 1 1 calc R U . . .
C31B C 0.4662(3) 0.7645(6) 0.2955(2) 0.0395(13) Uani 1 1 d . . . . .
H31A H 0.468506 0.692320 0.307867 0.047 Uiso 1 1 calc R U . . .
H31B H 0.452782 0.765583 0.253870 0.047 Uiso 1 1 calc R U . . .
C30D C 1.0820(3) 0.1820(4) 0.2004(2) 0.0330(11) Uani 1 1 d . . . . .
H30C H 1.076887 0.174786 0.240186 0.040 Uiso 1 1 calc R U . . .
H30D H 1.047931 0.141940 0.176146 0.040 Uiso 1 1 calc R U . . .
C33A C 0.4745(2) 0.0953(5) 0.8072(3) 0.0386(12) Uani 1 1 d . . . . .
H33C H 0.461938 0.099640 0.765560 0.046 Uiso 1 1 calc R U . . .
H33D H 0.476522 0.165792 0.822242 0.046 Uiso 1 1 calc R U . . .
N32D N 0.9617(2) 0.3117(4) 0.19433(18) 0.0330(10) Uani 1 1 d . . . . .
N32B N 0.5307(2) 0.8117(5) 0.31127(19) 0.0388(11) Uani 1 1 d . . . . .
H32B H 0.538112 0.869006 0.294748 0.047 Uiso 1 1 calc R U . . .
C31D C 1.0270(2) 0.3564(5) 0.2091(2) 0.0316(11) Uani 1 1 d . . . . .
H31C H 1.040644 0.356412 0.250702 0.038 Uiso 1 1 calc R U . . .
H31D H 1.025481 0.428215 0.196133 0.038 Uiso 1 1 calc R U . . .
C33B C 0.5795(3) 0.7698(5) 0.3506(2) 0.0362(12) Uani 1 1 d . . . . .
N34A N 0.5388(2) 0.0493(4) 0.8215(2) 0.0437(12) Uani 1 1 d . . . . .
H34A H 0.546691 -0.003886 0.801702 0.052 Uiso 1 1 calc R U . . .
C33D C 0.9166(2) 0.3491(4) 0.1506(2) 0.0329(11) Uani 1 1 d . . . . .
O34B O 0.57726(19) 0.6849(4) 0.37239(18) 0.0433(10) Uani 1 1 d . . . . .
C35A C 0.5872(2) 0.0832(5) 0.8631(3) 0.0365(12) Uani 1 1 d . . . . .
O34D O 0.91985(18) 0.4309(3) 0.12572(16) 0.0366(8) Uani 1 1 d . . . . .
N34C N 1.0257(2) 0.5786(5) 0.3276(3) 0.0505(14) Uani 1 1 d . . . . .
H34C H 1.030554 0.639242 0.313463 0.061 Uiso 1 1 calc R U . . .
O35B O 0.62998(19) 0.8367(4) 0.36250(17) 0.0426(10) Uani 1 1 d . . . . .
O36A O 0.58680(19) 0.1636(3) 0.8910(2) 0.0439(10) Uani 1 1 d . . . . .
O35D O 0.8666(2) 0.2807(4) 0.13926(18) 0.0492(12) Uani 1 1 d . . . . .
C36B C 0.6884(3) 0.8113(5) 0.4060(2) 0.0390(13) Uani 1 1 d . . . . .
O37A O 0.63686(17) 0.0140(3) 0.86926(18) 0.0404(10) Uani 1 1 d . . . . .
C36D C 0.7717(3) 0.3922(7) 0.1128(3) 0.0576(19) Uani 1 1 d . . . . .
H36A H 0.799927 0.451773 0.119852 0.086 Uiso 1 1 calc R U . . .
H36B H 0.756273 0.374291 0.147351 0.086 Uiso 1 1 calc R U . . .
H36C H 0.735072 0.408164 0.082743 0.086 Uiso 1 1 calc R U . . .
O36C O 1.0794(2) 0.4527(4) 0.3853(2) 0.0525(12) Uani 1 1 d . . . . .
C38A C 0.6961(2) 0.0266(5) 0.9131(2) 0.0358(12) Uani 1 1 d . . . . .
C37D C 0.8087(3) 0.3024(6) 0.0946(3) 0.0522(18) Uani 1 1 d . . . . .
O37C O 1.12834(18) 0.6034(4) 0.36759(19) 0.0474(11) Uani 1 1 d . . . . .
C37B C 0.7296(4) 0.9076(6) 0.4052(4) 0.062(2) Uani 1 1 d . . . . .
H37A H 0.738031 0.918199 0.366999 0.093 Uiso 1 1 calc R U . . .
H37B H 0.770267 0.899220 0.431699 0.093 Uiso 1 1 calc R U . . .
H37C H 0.706644 0.966857 0.416295 0.093 Uiso 1 1 calc R U . . .
C40A C 0.7352(3) -0.0689(6) 0.9021(3) 0.0469(15) Uani 1 1 d . . . . .
H40D H 0.740353 -0.069313 0.862528 0.070 Uiso 1 1 calc R U . . .
H40E H 0.712371 -0.130687 0.909932 0.070 Uiso 1 1 calc R U . . .
H40F H 0.777417 -0.066926 0.926785 0.070 Uiso 1 1 calc R U . . .
C39D C 0.7697(4) 0.2023(8) 0.0964(4) 0.086(3) Uani 1 1 d . . . . .
H39D H 0.728456 0.208096 0.070439 0.129 Uiso 1 1 calc R U . . .
H39E H 0.762414 0.191094 0.134880 0.129 Uiso 1 1 calc R U . . .
H39F H 0.793852 0.144642 0.085049 0.129 Uiso 1 1 calc R U . . .
C39B C 0.6688(3) 0.7951(6) 0.4648(3) 0.0494(16) Uani 1 1 d . . . . .
H39G H 0.638111 0.848054 0.470673 0.074 Uiso 1 1 calc R U . . .
H39H H 0.706940 0.799383 0.494677 0.074 Uiso 1 1 calc R U . . .
H39I H 0.648942 0.727740 0.465784 0.074 Uiso 1 1 calc R U . . .
C41A C 0.6797(3) 0.0256(6) 0.9724(3) 0.0538(17) Uani 1 1 d . . . . .
H41D H 0.664141 0.093134 0.980951 0.081 Uiso 1 1 calc R U . . .
H41E H 0.718132 0.008459 1.000203 0.081 Uiso 1 1 calc R U . . .
H41F H 0.646347 -0.025460 0.973915 0.081 Uiso 1 1 calc R U . . .
C39A C 0.7321(3) 0.1232(5) 0.9017(3) 0.0480(15) Uani 1 1 d . . . . .
H39J H 0.735234 0.125665 0.861627 0.072 Uiso 1 1 calc R U . . .
H39K H 0.775294 0.122294 0.924858 0.072 Uiso 1 1 calc R U . . .
H39L H 0.708966 0.183438 0.911170 0.072 Uiso 1 1 calc R U . . .
C38D C 0.8278(3) 0.3152(6) 0.0365(3) 0.0515(16) Uani 1 1 d . . . . .
H38A H 0.789106 0.321470 0.007295 0.077 Uiso 1 1 calc R U . . .
H38B H 0.852455 0.255505 0.028557 0.077 Uiso 1 1 calc R U . . .
H38C H 0.854022 0.376785 0.036678 0.077 Uiso 1 1 calc R U . . .
C38B C 0.7228(3) 0.7169(6) 0.3869(3) 0.0492(15) Uani 1 1 d . . . . .
H38D H 0.697088 0.655655 0.389536 0.074 Uiso 1 1 calc R U . . .
H38E H 0.764967 0.709089 0.411383 0.074 Uiso 1 1 calc R U . . .
H38F H 0.728273 0.726310 0.347753 0.074 Uiso 1 1 calc R U . . .
C3A C 0.3772(5) 0.5341(9) 0.7671(4) 0.080(2) Uiso 1 1 d D . . . .
C30C C 0.8250(3) 0.6118(6) 0.2504(3) 0.0568(19) Uani 1 1 d . . . . .
H30E H 0.831338 0.571081 0.217279 0.068 Uiso 1 1 calc R U . . .
H30F H 0.779706 0.634164 0.244427 0.068 Uiso 1 1 calc R U . . .
O2A O 0.4218(3) 0.5085(6) 0.7350(3) 0.0819(17) Uiso 1 1 d D . . . .
C29C C 0.8705(3) 0.7064(5) 0.2579(2) 0.0429(13) Uani 1 1 d . . . . .
H29E H 0.902392 0.701412 0.232883 0.051 Uiso 1 1 calc R U . . .
H29F H 0.845881 0.770453 0.249360 0.051 Uiso 1 1 calc R U . . .
C1A C 0.4205(6) 0.6039(10) 0.6955(5) 0.103(3) Uiso 1 1 d D . . . .
H1AA H 0.454013 0.652040 0.712304 0.155 Uiso 1 1 calc R U . . .
H1AB H 0.378538 0.637240 0.691137 0.155 Uiso 1 1 calc R U . . .
H1AC H 0.428030 0.582043 0.658447 0.155 Uiso 1 1 calc R U . . .
C29A C 0.3128(6) -0.0233(12) 0.7852(6) 0.039(3) Uani 0.4 1 d . . P A 1
H29G H 0.294351 -0.024375 0.744288 0.047 Uiso 0.4 1 calc R U P A 1
H29H H 0.277160 -0.024847 0.806410 0.047 Uiso 0.4 1 calc R U P A 1
C30A C 0.3576(6) -0.1176(10) 0.8013(6) 0.030(3) Uani 0.4 1 d . . P A 1
H30G H 0.347361 -0.152267 0.835015 0.036 Uiso 0.4 1 calc R U P A 1
H30H H 0.352199 -0.167039 0.769697 0.036 Uiso 0.4 1 calc R U P A 1
C31A C 0.3841(4) -0.0789(7) 0.7522(3) 0.0263(16) Uani 0.6 1 d . . P A 2
H31E H 0.358358 -0.141849 0.743271 0.032 Uiso 0.6 1 calc R U P A 2
H31F H 0.415185 -0.074492 0.726482 0.032 Uiso 0.6 1 calc R U P A 2
C32A C 0.3404(5) 0.0148(8) 0.7452(4) 0.043(3) Uani 0.6 1 d . . P A 2
H32A H 0.349576 0.058294 0.714069 0.052 Uiso 0.6 1 calc R U P A 2
H32C H 0.294916 -0.006534 0.736046 0.052 Uiso 0.6 1 calc R U P A 2
C27A C 0.4185(3) -0.0810(5) 0.8123(3) 0.0488(16) Uani 1 1 d . . . . .
H27G H 0.437711 -0.088564 0.778177 0.059 Uiso 1 1 calc R U . A 1
H27H H 0.444334 -0.121977 0.842904 0.059 Uiso 1 1 calc R U . A 1
C28A C 0.3531(2) 0.0733(5) 0.8001(3) 0.0374(12) Uani 1 1 d . . . . .
H28C H 0.333584 0.117822 0.825418 0.045 Uiso 1 1 calc R U . A 1
H28H H 0.356317 0.112070 0.765463 0.045 Uiso 1 1 calc R U . A 1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1D O2D 1.440(7) . ?
C1B O2B 1.453(7) . ?
C19C N22C 1.472(6) . ?
C19C C21C 1.522(7) . ?
C19C C20C 1.536(7) . ?
C19C C17C 1.546(6) . ?
C1C O2C 1.501(9) . ?
C3C O4C 1.190(8) . ?
C3C O2C 1.348(9) . ?
C3C C5C 1.470(8) . ?
O3A C3A 1.243(14) . ?
C5C N8C 1.462(6) . ?
C5C C6C 1.521(7) . ?
C5C C7C 1.555(8) . ?
C5D N8D 1.453(5) . ?
C5D C3D 1.520(6) . ?
C5D C6D 1.530(6) . ?
C5D C7D 1.542(6) . ?
C5B N8B 1.463(6) . ?
C5B C6B 1.514(7) . ?
C5B C7B 1.531(6) . ?
C5B C3B 1.552(7) . ?
C9C O10C 1.222(6) . ?
C9C N8C 1.356(6) . ?
C9C C11C 1.536(6) . ?
C11C N16C 1.466(6) . ?
C11C C12C 1.519(6) . ?
C13C C14C 1.513(8) . ?
C13C C12C 1.525(6) . ?
C13C C15C 1.542(8) . ?
C17C O18C 1.225(6) . ?
C17C N16C 1.341(6) . ?
C23C O24C 1.237(6) . ?
C23C N22C 1.343(6) . ?
C23C C25C 1.516(7) . ?
C28C C26C 1.527(6) . ?
C28C C30C 1.530(8) . ?
C27C C29C 1.507(7) . ?
C27C C26C 1.549(7) . ?
C26C C25C 1.535(7) . ?
C26C C33C 1.550(7) . ?
O2D C3D 1.331(6) . ?
O2B C3B 1.330(7) . ?
C33C N34C 1.437(7) . ?
C35C O36C 1.218(7) . ?
C35C N34C 1.321(8) . ?
C35C O37C 1.351(7) . ?
C3B O4B 1.195(7) . ?
C39C C38C 1.497(10) . ?
C38C O37C 1.470(6) . ?
C38C C40C 1.515(10) . ?
C38C C41C 1.521(9) . ?
C3D O4D 1.209(6) . ?
C5A C6A 1.533(7) . ?
C6A C3A 1.453(12) . ?
C6A N8A 1.453(6) . ?
C6A C7A 1.520(8) . ?
N8A C9A 1.338(6) . ?
N8B C9B 1.344(7) . ?
N8D C9D 1.348(6) . ?
C9A O10A 1.225(6) . ?
C9A C11A 1.536(5) . ?
C9B O10B 1.228(6) . ?
C9B C11B 1.541(7) . ?
C9D O10D 1.225(6) . ?
C9D C11D 1.532(6) . ?
C11B N16B 1.459(6) . ?
C11B C12B 1.524(8) . ?
C11A N16A 1.453(6) . ?
C11A C12A 1.526(6) . ?
C11D N16D 1.447(6) . ?
C11D C12D 1.528(6) . ?
C12D C13D 1.539(6) . ?
C12B C13B 1.524(7) . ?
C12A C13A 1.543(6) . ?
C13A C14A 1.517(7) . ?
C13A C15A 1.527(7) . ?
C13B C15B 1.512(11) . ?
C13B C14B 1.517(10) . ?
C13D C15D 1.521(9) . ?
C13D C14D 1.532(7) . ?
N16A C17A 1.346(6) . ?
C17A O18A 1.227(6) . ?
C17A C19A 1.545(6) . ?
N16D C17D 1.343(6) . ?
N16B C17B 1.352(6) . ?
C17D O18D 1.235(6) . ?
C17D C19D 1.533(6) . ?
C17B O18B 1.225(6) . ?
C17B C19B 1.542(7) . ?
C19A N22A 1.457(6) . ?
C19A C20A 1.530(7) . ?
C19A C21A 1.533(6) . ?
C19D N22D 1.464(6) . ?
C19D C21D 1.523(6) . ?
C19D C20D 1.535(7) . ?
C19B N22B 1.474(6) . ?
C19B C20B 1.528(7) . ?
C19B C21B 1.538(7) . ?
N22A C23A 1.362(6) . ?
C23A O24A 1.233(6) . ?
C23A C25A 1.519(7) . ?
N22D C23D 1.354(6) . ?
N22B C23B 1.360(6) . ?
C23D O24D 1.234(6) . ?
C23D C25D 1.521(7) . ?
C23B O24B 1.229(6) . ?
C23B C25B 1.523(7) . ?
C25A C26A 1.524(8) . ?
C26A C33A 1.533(8) . ?
C26A C28A 1.545(6) . ?
C26A C27A 1.553(8) . ?
C25D C26D 1.555(6) . ?
C25B C26B 1.542(6) . ?
C26D C31D 1.534(7) . ?
C26D C30D 1.537(8) . ?
C26D C27D 1.541(6) . ?
C26B C31B 1.539(8) . ?
C26B C30B 1.539(8) . ?
C26B C27B 1.543(7) . ?
C27D C28D 1.517(8) . ?
C27B C28B 1.533(9) . ?
C28B C29B 1.539(9) . ?
C29B C30B 1.532(9) . ?
C28D C29D 1.534(8) . ?
C29D C30D 1.536(8) . ?
C31B N32B 1.456(7) . ?
C33A N34A 1.444(6) . ?
N32D C33D 1.347(7) . ?
N32D C31D 1.455(6) . ?
N32B C33B 1.353(7) . ?
C33B O34B 1.210(8) . ?
C33B O35B 1.344(7) . ?
N34A C35A 1.341(7) . ?
C33D O34D 1.211(7) . ?
C33D O35D 1.350(6) . ?
C35A O36A 1.225(7) . ?
C35A O37A 1.350(6) . ?
O35B C36B 1.473(6) . ?
O35D C37D 1.472(6) . ?
C36B C37B 1.506(9) . ?
C36B C38B 1.518(10) . ?
C36B C39B 1.533(9) . ?
O37A C38A 1.462(6) . ?
C36D C37D 1.493(12) . ?
C38A C39A 1.500(9) . ?
C38A C41A 1.502(9) . ?
C38A C40A 1.519(8) . ?
C37D C38D 1.507(10) . ?
C37D C39D 1.523(10) . ?
C3A O2A 1.345(10) . ?
C30C C29C 1.529(9) . ?
O2A C1A 1.536(11) . ?
C29A C28A 1.500(15) . ?
C29A C30A 1.531(18) . ?
C30A C27A 1.331(14) . ?
C31A C27A 1.464(9) . ?
C31A C32A 1.498(11) . ?
C32A C28A 1.477(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N22C C19C C21C 110.6(4) . . ?
N22C C19C C20C 106.2(4) . . ?
C21C C19C C20C 111.2(4) . . ?
N22C C19C C17C 111.3(4) . . ?
C21C C19C C17C 110.5(4) . . ?
C20C C19C C17C 106.9(4) . . ?
O4C C3C O2C 122.8(6) . . ?
O4C C3C C5C 126.0(7) . . ?
O2C C3C C5C 110.6(5) . . ?
N8C C5C C3C 112.5(4) . . ?
N8C C5C C6C 108.9(4) . . ?
C3C C5C C6C 110.1(4) . . ?
N8C C5C C7C 108.1(4) . . ?
C3C C5C C7C 108.7(6) . . ?
C6C C5C C7C 108.5(5) . . ?
N8D C5D C3D 108.2(3) . . ?
N8D C5D C6D 108.2(4) . . ?
C3D C5D C6D 107.0(3) . . ?
N8D C5D C7D 110.4(3) . . ?
C3D C5D C7D 112.4(4) . . ?
C6D C5D C7D 110.5(4) . . ?
N8B C5B C6B 110.6(4) . . ?
N8B C5B C7B 108.0(4) . . ?
C6B C5B C7B 111.9(4) . . ?
N8B C5B C3B 106.3(4) . . ?
C6B C5B C3B 113.7(4) . . ?
C7B C5B C3B 106.0(4) . . ?
O10C C9C N8C 122.5(4) . . ?
O10C C9C C11C 122.1(4) . . ?
N8C C9C C11C 115.2(4) . . ?
N16C C11C C12C 112.9(4) . . ?
N16C C11C C9C 111.7(4) . . ?
C12C C11C C9C 111.7(4) . . ?
C14C C13C C12C 113.1(4) . . ?
C14C C13C C15C 109.2(5) . . ?
C12C C13C C15C 107.8(4) . . ?
C11C C12C C13C 115.1(4) . . ?
O18C C17C N16C 123.7(4) . . ?
O18C C17C C19C 121.0(4) . . ?
N16C C17C C19C 115.2(4) . . ?
O24C C23C N22C 122.3(4) . . ?
O24C C23C C25C 122.4(4) . . ?
N22C C23C C25C 115.3(4) . . ?
C26C C28C C30C 106.0(4) . . ?
C29C C27C C26C 105.7(4) . . ?
C28C C26C C25C 114.7(4) . . ?
C28C C26C C27C 100.8(4) . . ?
C25C C26C C27C 109.0(4) . . ?
C28C C26C C33C 108.7(4) . . ?
C25C C26C C33C 111.4(4) . . ?
C27C C26C C33C 111.8(4) . . ?
C23C C25C C26C 116.0(4) . . ?
C3D O2D C1D 114.1(4) . . ?
C3C O2C C1C 110.3(5) . . ?
C3B O2B C1B 112.3(5) . . ?
N34C C33C C26C 113.0(5) . . ?
O36C C35C N34C 126.5(6) . . ?
O36C C35C O37C 123.3(5) . . ?
N34C C35C O37C 110.1(5) . . ?
O4B C3B O2B 123.8(5) . . ?
O4B C3B C5B 124.6(5) . . ?
O2B C3B C5B 111.4(5) . . ?
O37C C38C C39C 100.8(5) . . ?
O37C C38C C40C 112.0(6) . . ?
C39C C38C C40C 110.5(6) . . ?
O37C C38C C41C 109.6(5) . . ?
C39C C38C C41C 111.7(6) . . ?
C40C C38C C41C 111.8(6) . . ?
O4D C3D O2D 122.2(4) . . ?
O4D C3D C5D 125.4(4) . . ?
O2D C3D C5D 112.1(4) . . ?
C3A C6A N8A 111.9(5) . . ?
C3A C6A C7A 108.5(7) . . ?
N8A C6A C7A 110.2(5) . . ?
C3A C6A C5A 107.3(6) . . ?
N8A C6A C5A 109.5(4) . . ?
C7A C6A C5A 109.5(5) . . ?
C9A N8A C6A 120.8(4) . . ?
C9C N8C C5C 122.0(4) . . ?
C9B N8B C5B 121.1(4) . . ?
C9D N8D C5D 120.6(4) . . ?
O10A C9A N8A 123.4(4) . . ?
O10A C9A C11A 118.3(4) . . ?
N8A C9A C11A 118.2(4) . . ?
O10B C9B N8B 122.4(4) . . ?
O10B C9B C11B 121.5(5) . . ?
N8B C9B C11B 115.8(4) . . ?
O10D C9D N8D 122.8(4) . . ?
O10D C9D C11D 119.5(4) . . ?
N8D C9D C11D 117.7(4) . . ?
N16B C11B C12B 113.8(4) . . ?
N16B C11B C9B 111.7(4) . . ?
C12B C11B C9B 112.3(4) . . ?
N16A C11A C12A 110.9(4) . . ?
N16A C11A C9A 114.0(3) . . ?
C12A C11A C9A 110.3(3) . . ?
N16D C11D C12D 112.4(4) . . ?
N16D C11D C9D 113.8(4) . . ?
C12D C11D C9D 110.8(4) . . ?
C11D C12D C13D 115.5(4) . . ?
C13B C12B C11B 115.7(5) . . ?
C11A C12A C13A 114.4(3) . . ?
C14A C13A C15A 110.7(5) . . ?
C14A C13A C12A 112.8(4) . . ?
C15A C13A C12A 108.6(4) . . ?
C15B C13B C14B 110.2(7) . . ?
C15B C13B C12B 111.2(6) . . ?
C14B C13B C12B 109.6(6) . . ?
C15D C13D C14D 109.4(5) . . ?
C15D C13D C12D 112.7(5) . . ?
C14D C13D C12D 109.3(4) . . ?
C17A N16A C11A 119.4(4) . . ?
O18A C17A N16A 121.8(4) . . ?
O18A C17A C19A 121.0(4) . . ?
N16A C17A C19A 116.8(4) . . ?
C17D N16D C11D 119.9(4) . . ?
C17C N16C C11C 122.2(4) . . ?
C17B N16B C11B 122.1(4) . . ?
O18D C17D N16D 121.4(4) . . ?
O18D C17D C19D 120.4(4) . . ?
N16D C17D C19D 117.8(4) . . ?
O18B C17B N16B 123.5(5) . . ?
O18B C17B C19B 120.6(4) . . ?
N16B C17B C19B 115.7(4) . . ?
N22A C19A C20A 111.0(4) . . ?
N22A C19A C21A 107.0(4) . . ?
C20A C19A C21A 110.3(4) . . ?
N22A C19A C17A 112.4(4) . . ?
C20A C19A C17A 109.7(4) . . ?
C21A C19A C17A 106.2(4) . . ?
N22D C19D C21D 107.5(4) . . ?
N22D C19D C17D 112.5(4) . . ?
C21D C19D C17D 105.8(4) . . ?
N22D C19D C20D 110.8(4) . . ?
C21D C19D C20D 110.7(4) . . ?
C17D C19D C20D 109.3(4) . . ?
N22B C19B C20B 110.7(4) . . ?
N22B C19B C21B 107.0(4) . . ?
C20B C19B C21B 110.2(4) . . ?
N22B C19B C17B 112.4(4) . . ?
C20B C19B C17B 109.8(4) . . ?
C21B C19B C17B 106.6(4) . . ?
C23A N22A C19A 124.2(4) . . ?
O24A C23A N22A 121.9(5) . . ?
O24A C23A C25A 123.7(4) . . ?
N22A C23A C25A 114.4(4) . . ?
C23D N22D C19D 124.0(4) . . ?
C23C N22C C19C 124.7(4) . . ?
C23B N22B C19B 123.3(4) . . ?
O24D C23D N22D 121.3(4) . . ?
O24D C23D C25D 124.0(4) . . ?
N22D C23D C25D 114.7(4) . . ?
O24B C23B N22B 121.4(5) . . ?
O24B C23B C25B 123.6(4) . . ?
N22B C23B C25B 114.9(4) . . ?
C23A C25A C26A 116.0(4) . . ?
C25A C26A C33A 111.8(4) . . ?
C25A C26A C28A 114.0(5) . . ?
C33A C26A C28A 109.6(5) . . ?
C25A C26A C27A 108.1(5) . . ?
C33A C26A C27A 111.9(5) . . ?
C28A C26A C27A 100.9(4) . . ?
C23D C25D C26D 117.7(4) . . ?
C23B C25B C26B 117.3(4) . . ?
C31D C26D C30D 111.6(4) . . ?
C31D C26D C27D 112.7(4) . . ?
C30D C26D C27D 100.7(4) . . ?
C31D C26D C25D 111.0(4) . . ?
C30D C26D C25D 108.7(4) . . ?
C27D C26D C25D 111.8(4) . . ?
C31B C26B C30B 111.6(5) . . ?
C31B C26B C25B 110.7(4) . . ?
C30B C26B C25B 108.9(4) . . ?
C31B C26B C27B 111.3(4) . . ?
C30B C26B C27B 101.3(4) . . ?
C25B C26B C27B 112.7(4) . . ?
C28D C27D C26D 105.7(4) . . ?
C28B C27B C26B 104.8(5) . . ?
C27B C28B C29B 106.4(5) . . ?
C30B C29B C28B 105.6(5) . . ?
C27D C28D C29D 106.7(4) . . ?
C29B C30B C26B 105.3(5) . . ?
C28D C29D C30D 105.1(5) . . ?
N32B C31B C26B 112.2(5) . . ?
C29D C30D C26D 106.2(4) . . ?
N34A C33A C26A 114.3(5) . . ?
C33D N32D C31D 121.9(4) . . ?
C33B N32B C31B 123.2(5) . . ?
N32D C31D C26D 113.1(4) . . ?
O34B C33B O35B 125.3(5) . . ?
O34B C33B N32B 124.5(5) . . ?
O35B C33B N32B 110.3(5) . . ?
C35A N34A C33A 125.0(5) . . ?
O34D C33D N32D 125.9(5) . . ?
O34D C33D O35D 125.4(5) . . ?
N32D C33D O35D 108.7(5) . . ?
O36A C35A N34A 126.0(5) . . ?
O36A C35A O37A 125.3(5) . . ?
N34A C35A O37A 108.7(5) . . ?
C35C N34C C33C 125.3(5) . . ?
C33B O35B C36B 121.0(5) . . ?
C33D O35D C37D 121.1(5) . . ?
O35B C36B C37B 101.9(5) . . ?
O35B C36B C38B 110.1(5) . . ?
C37B C36B C38B 110.5(6) . . ?
O35B C36B C39B 109.6(5) . . ?
C37B C36B C39B 111.8(6) . . ?
C38B C36B C39B 112.5(5) . . ?
C35A O37A C38A 122.1(4) . . ?
O37A C38A C39A 110.3(5) . . ?
O37A C38A C41A 110.5(4) . . ?
C39A C38A C41A 112.6(5) . . ?
O37A C38A C40A 101.4(4) . . ?
C39A C38A C40A 109.5(5) . . ?
C41A C38A C40A 112.1(6) . . ?
O35D C37D C36D 109.7(6) . . ?
O35D C37D C38D 110.6(5) . . ?
C36D C37D C38D 114.6(6) . . ?
O35D C37D C39D 100.8(5) . . ?
C36D C37D C39D 109.7(7) . . ?
C38D C37D C39D 110.5(7) . . ?
C35C O37C C38C 121.6(5) . . ?
O3A C3A O2A 119.4(10) . . ?
O3A C3A C6A 123.7(9) . . ?
O2A C3A C6A 116.8(9) . . ?
C29C C30C C28C 107.2(4) . . ?
C3A O2A C1A 102.2(8) . . ?
C27C C29C C30C 104.4(5) . . ?
C28A C29A C30A 107.9(9) . . ?
C27A C30A C29A 106.4(10) . . ?
C27A C31A C32A 107.4(6) . . ?
C28A C32A C31A 107.8(6) . . ?
C30A C27A C26A 112.2(7) . . ?
C31A C27A C26A 103.8(5) . . ?
C32A C28A C26A 104.3(5) . . ?
C29A C28A C26A 105.9(6) . . ?

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
O4C C3C C5C N8C 139.9(6) . . . . ?
O2C C3C C5C N8C -48.4(6) . . . . ?
O4C C3C C5C C6C -98.4(7) . . . . ?
O2C C3C C5C C6C 73.3(5) . . . . ?
O4C C3C C5C C7C 20.2(8) . . . . ?
O2C C3C C5C C7C -168.0(4) . . . . ?
O10C C9C C11C N16C -144.0(4) . . . . ?
N8C C9C C11C N16C 41.4(5) . . . . ?
O10C C9C C11C C12C -16.4(6) . . . . ?
N8C C9C C11C C12C 169.0(4) . . . . ?
N16C C11C C12C C13C -68.1(5) . . . . ?
C9C C11C C12C C13C 164.9(4) . . . . ?
C14C C13C C12C C11C -64.1(6) . . . . ?
C15C C13C C12C C11C 175.0(4) . . . . ?
N22C C19C C17C O18C -147.3(4) . . . . ?
C21C C19C C17C O18C -24.0(6) . . . . ?
C20C C19C C17C O18C 97.2(5) . . . . ?
N22C C19C C17C N16C 36.7(5) . . . . ?
C21C C19C C17C N16C 160.0(4) . . . . ?
C20C C19C C17C N16C -78.8(5) . . . . ?
C30C C28C C26C C25C 150.4(5) . . . . ?
C30C C28C C26C C27C 33.5(6) . . . . ?
C30C C28C C26C C33C -84.1(6) . . . . ?
C29C C27C C26C C28C -40.3(5) . . . . ?
C29C C27C C26C C25C -161.3(4) . . . . ?
C29C C27C C26C C33C 75.1(5) . . . . ?
O24C C23C C25C C26C -42.2(7) . . . . ?
N22C C23C C25C C26C 138.4(4) . . . . ?
C28C C26C C25C C23C 69.8(6) . . . . ?
C27C C26C C25C C23C -178.0(4) . . . . ?
C33C C26C C25C C23C -54.2(6) . . . . ?
O4C C3C O2C C1C -9.0(8) . . . . ?
C5C C3C O2C C1C 178.9(5) . . . . ?
C28C C26C C33C N34C 165.5(4) . . . . ?
C25C C26C C33C N34C -67.1(6) . . . . ?
C27C C26C C33C N34C 55.1(6) . . . . ?
C1B O2B C3B O4B -0.1(8) . . . . ?
C1B O2B C3B C5B 174.7(5) . . . . ?
N8B C5B C3B O4B -41.3(6) . . . . ?
C6B C5B C3B O4B -163.2(5) . . . . ?
C7B C5B C3B O4B 73.5(6) . . . . ?
N8B C5B C3B O2B 143.9(4) . . . . ?
C6B C5B C3B O2B 22.0(6) . . . . ?
C7B C5B C3B O2B -101.3(5) . . . . ?
C1D O2D C3D O4D -0.4(7) . . . . ?
C1D O2D C3D C5D -174.8(5) . . . . ?
N8D C5D C3D O4D 44.2(6) . . . . ?
C6D C5D C3D O4D -72.2(6) . . . . ?
C7D C5D C3D O4D 166.3(4) . . . . ?
N8D C5D C3D O2D -141.6(4) . . . . ?
C6D C5D C3D O2D 101.9(4) . . . . ?
C7D C5D C3D O2D -19.5(5) . . . . ?
C3A C6A N8A C9A 44.8(7) . . . . ?
C7A C6A N8A C9A -76.0(7) . . . . ?
C5A C6A N8A C9A 163.6(4) . . . . ?
O10C C9C N8C C5C 7.5(7) . . . . ?
C11C C9C N8C C5C -177.9(4) . . . . ?
C3C C5C N8C C9C -41.0(6) . . . . ?
C6C C5C N8C C9C -163.3(4) . . . . ?
C7C C5C N8C C9C 79.0(6) . . . . ?
C6B C5B N8B C9B 70.1(6) . . . . ?
C7B C5B N8B C9B -167.1(4) . . . . ?
C3B C5B N8B C9B -53.7(6) . . . . ?
C3D C5D N8D C9D 51.4(5) . . . . ?
C6D C5D N8D C9D 167.1(4) . . . . ?
C7D C5D N8D C9D -71.9(5) . . . . ?
C6A N8A C9A O10A -11.1(7) . . . . ?
C6A N8A C9A C11A 170.8(4) . . . . ?
C5B N8B C9B O10B 6.7(7) . . . . ?
C5B N8B C9B C11B -179.0(4) . . . . ?
C5D N8D C9D O10D -10.6(6) . . . . ?
C5D N8D C9D C11D 168.1(4) . . . . ?
O10B C9B C11B N16B -150.5(5) . . . . ?
N8B C9B C11B N16B 35.1(6) . . . . ?
O10B C9B C11B C12B -21.2(7) . . . . ?
N8B C9B C11B C12B 164.4(4) . . . . ?
O10A C9A C11A N16A 162.8(4) . . . . ?
N8A C9A C11A N16A -19.0(5) . . . . ?
O10A C9A C11A C12A -71.7(5) . . . . ?
N8A C9A C11A C12A 106.5(5) . . . . ?
O10D C9D C11D N16D 166.1(4) . . . . ?
N8D C9D C11D N16D -12.7(6) . . . . ?
O10D C9D C11D C12D -66.1(5) . . . . ?
N8D C9D C11D C12D 115.1(5) . . . . ?
N16D C11D C12D C13D -60.7(6) . . . . ?
C9D C11D C12D C13D 170.7(4) . . . . ?
N16B C11B C12B C13B -70.2(6) . . . . ?
C9B C11B C12B C13B 161.6(5) . . . . ?
N16A C11A C12A C13A -69.4(5) . . . . ?
C9A C11A C12A C13A 163.3(4) . . . . ?
C11A C12A C13A C14A -54.8(6) . . . . ?
C11A C12A C13A C15A -178.0(4) . . . . ?
C11B C12B C13B C15B -75.0(7) . . . . ?
C11B C12B C13B C14B 162.8(6) . . . . ?
C11D C12D C13D C15D -47.7(7) . . . . ?
C11D C12D C13D C14D -169.6(5) . . . . ?
C12A C11A N16A C17A 160.5(4) . . . . ?
C9A C11A N16A C17A -74.3(5) . . . . ?
C11A N16A C17A O18A 1.5(6) . . . . ?
C11A N16A C17A C19A -172.2(4) . . . . ?
C12D C11D N16D C17D 155.6(4) . . . . ?
C9D C11D N16D C17D -77.4(5) . . . . ?
O18C C17C N16C C11C 0.1(6) . . . . ?
C19C C17C N16C C11C 176.0(4) . . . . ?
C12C C11C N16C C17C -71.0(5) . . . . ?
C9C C11C N16C C17C 56.0(5) . . . . ?
C12B C11B N16B C17B -71.8(6) . . . . ?
C9B C11B N16B C17B 56.7(6) . . . . ?
C11D N16D C17D O18D -2.3(6) . . . . ?
C11D N16D C17D C19D -174.7(4) . . . . ?
C11B N16B C17B O18B 4.1(7) . . . . ?
C11B N16B C17B C19B 179.6(4) . . . . ?
O18A C17A C19A N22A 147.3(4) . . . . ?
N16A C17A C19A N22A -38.9(5) . . . . ?
O18A C17A C19A C20A 23.3(6) . . . . ?
N16A C17A C19A C20A -163.0(4) . . . . ?
O18A C17A C19A C21A -95.9(5) . . . . ?
N16A C17A C19A C21A 77.8(5) . . . . ?
O18D C17D C19D N22D 152.1(4) . . . . ?
N16D C17D C19D N22D -35.5(5) . . . . ?
O18D C17D C19D C21D -90.7(5) . . . . ?
N16D C17D C19D C21D 81.7(5) . . . . ?
O18D C17D C19D C20D 28.5(6) . . . . ?
N16D C17D C19D C20D -159.0(4) . . . . ?
O18B C17B C19B N22B -153.1(4) . . . . ?
N16B C17B C19B N22B 31.3(6) . . . . ?
O18B C17B C19B C20B -29.4(6) . . . . ?
N16B C17B C19B C20B 155.0(4) . . . . ?
O18B C17B C19B C21B 90.0(5) . . . . ?
N16B C17B C19B C21B -85.6(5) . . . . ?
C20A C19A N22A C23A 74.8(6) . . . . ?
C21A C19A N22A C23A -164.8(5) . . . . ?
C17A C19A N22A C23A -48.5(6) . . . . ?
C19A N22A C23A O24A 5.9(8) . . . . ?
C19A N22A C23A C25A -172.1(4) . . . . ?
C21D C19D N22D C23D -170.9(4) . . . . ?
C17D C19D N22D C23D -54.7(6) . . . . ?
C20D C19D N22D C23D 68.0(5) . . . . ?
O24C C23C N22C C19C -7.1(7) . . . . ?
C25C C23C N22C C19C 172.3(4) . . . . ?
C21C C19C N22C C23C -71.0(6) . . . . ?
C20C C19C N22C C23C 168.2(4) . . . . ?
C17C C19C N22C C23C 52.3(6) . . . . ?
C20B C19B N22B C23B -66.7(6) . . . . ?
C21B C19B N22B C23B 173.2(4) . . . . ?
C17B C19B N22B C23B 56.5(6) . . . . ?
C19D N22D C23D O24D 10.4(7) . . . . ?
C19D N22D C23D C25D -167.7(4) . . . . ?
C19B N22B C23B O24B -8.2(7) . . . . ?
C19B N22B C23B C25B 171.3(4) . . . . ?
O24A C23A C25A C26A 39.2(7) . . . . ?
N22A C23A C25A C26A -142.9(4) . . . . ?
C23A C25A C26A C33A 56.1(6) . . . . ?
C23A C25A C26A C28A -68.9(6) . . . . ?
C23A C25A C26A C27A 179.8(5) . . . . ?
O24D C23D C25D C26D 28.4(7) . . . . ?
N22D C23D C25D C26D -153.6(4) . . . . ?
O24B C23B C25B C26B -29.3(7) . . . . ?
N22B C23B C25B C26B 151.2(4) . . . . ?
C23D C25D C26D C31D 58.8(5) . . . . ?
C23D C25D C26D C30D -178.2(4) . . . . ?
C23D C25D C26D C27D -68.0(6) . . . . ?
C23B C25B C26B C31B -58.4(6) . . . . ?
C23B C25B C26B C30B 178.6(4) . . . . ?
C23B C25B C26B C27B 66.9(6) . . . . ?
C31D C26D C27D C28D 156.9(4) . . . . ?
C30D C26D C27D C28D 37.9(5) . . . . ?
C25D C26D C27D C28D -77.3(5) . . . . ?
C31B C26B C27B C28B -157.4(5) . . . . ?
C30B C26B C27B C28B -38.6(5) . . . . ?
C25B C26B C27B C28B 77.6(6) . . . . ?
C26B C27B C28B C29B 23.8(6) . . . . ?
C27B C28B C29B C30B 0.7(6) . . . . ?
C26D C27D C28D C29D -24.6(6) . . . . ?
C28B C29B C30B C26B -25.1(6) . . . . ?
C31B C26B C30B C29B 157.7(4) . . . . ?
C25B C26B C30B C29B -79.8(5) . . . . ?
C27B C26B C30B C29B 39.2(5) . . . . ?
C27D C28D C29D C30D 0.8(6) . . . . ?
C30B C26B C31B N32B 56.8(6) . . . . ?
C25B C26B C31B N32B -64.7(6) . . . . ?
C27B C26B C31B N32B 169.2(5) . . . . ?
C28D C29D C30D C26D 23.4(5) . . . . ?
C31D C26D C30D C29D -157.3(4) . . . . ?
C27D C26D C30D C29D -37.6(5) . . . . ?
C25D C26D C30D C29D 80.0(5) . . . . ?
C25A C26A C33A N34A 67.5(6) . . . . ?
C28A C26A C33A N34A -165.1(5) . . . . ?
C27A C26A C33A N34A -54.0(6) . . . . ?
C26B C31B N32B C33B 104.0(7) . . . . ?
C33D N32D C31D C26D -96.6(6) . . . . ?
C30D C26D C31D N32D -57.7(5) . . . . ?
C27D C26D C31D N32D -170.1(4) . . . . ?
C25D C26D C31D N32D 63.7(6) . . . . ?
C31B N32B C33B O34B 7.7(9) . . . . ?
C31B N32B C33B O35B -171.3(5) . . . . ?
C26A C33A N34A C35A -101.9(7) . . . . ?
C31D N32D C33D O34D -13.2(9) . . . . ?
C31D N32D C33D O35D 167.4(5) . . . . ?
C33A N34A C35A O36A -8.2(11) . . . . ?
C33A N34A C35A O37A 172.0(6) . . . . ?
O36C C35C N34C C33C 1.7(11) . . . . ?
O37C C35C N34C C33C 179.1(6) . . . . ?
C26C C33C N34C C35C 111.7(7) . . . . ?
O34B C33B O35B C36B -1.6(9) . . . . ?
N32B C33B O35B C36B 177.5(5) . . . . ?
O34D C33D O35D C37D -1.5(9) . . . . ?
N32D C33D O35D C37D 177.9(6) . . . . ?
C33B O35B C36B C37B -178.8(6) . . . . ?
C33B O35B C36B C38B 64.0(7) . . . . ?
C33B O35B C36B C39B -60.2(7) . . . . ?
O36A C35A O37A C38A 2.8(9) . . . . ?
N34A C35A O37A C38A -177.5(5) . . . . ?
C35A O37A C38A C39A -64.0(7) . . . . ?
C35A O37A C38A C41A 61.1(7) . . . . ?
C35A O37A C38A C40A -180.0(5) . . . . ?
C33D O35D C37D C36D -67.2(7) . . . . ?
C33D O35D C37D C38D 60.2(8) . . . . ?
C33D O35D C37D C39D 177.2(7) . . . . ?
O36C C35C O37C C38C -8.8(10) . . . . ?
N34C C35C O37C C38C 173.8(6) . . . . ?
C39C C38C O37C C35C 177.3(6) . . . . ?
C40C C38C O37C C35C 59.8(7) . . . . ?
C41C C38C O37C C35C -64.9(8) . . . . ?
N8A C6A C3A O3A -139.5(10) . . . . ?
C7A C6A C3A O3A -17.7(12) . . . . ?
C5A C6A C3A O3A 100.5(11) . . . . ?
N8A C6A C3A O2A 44.5(10) . . . . ?
C7A C6A C3A O2A 166.3(7) . . . . ?
C5A C6A C3A O2A -75.6(9) . . . . ?
C26C C28C C30C C29C -15.6(7) . . . . ?
O3A C3A O2A C1A 5.5(13) . . . . ?
C6A C3A O2A C1A -178.3(8) . . . . ?
C26C C27C C29C C30C 31.2(6) . . . . ?
C28C C30C C29C C27C -9.6(7) . . . . ?
C28A C29A C30A C27A -11.7(14) . . . . ?
C27A C31A C32A C28A 4.6(11) . . . . ?
C29A C30A C27A C26A 24.4(12) . . . . ?
C32A C31A C27A C26A -27.5(9) . . . . ?
C25A C26A C27A C30A 92.9(8) . . . . ?
C33A C26A C27A C30A -143.5(8) . . . . ?
C28A C26A C27A C30A -27.0(9) . . . . ?
C25A C26A C27A C31A 158.8(5) . . . . ?
C33A C26A C27A C31A -77.6(6) . . . . ?
C28A C26A C27A C31A 38.9(7) . . . . ?
C31A C32A C28A C26A 20.4(9) . . . . ?
C30A C29A C28A C26A -5.2(11) . . . . ?
C25A C26A C28A C32A -151.5(7) . . . . ?
C33A C26A C28A C32A 82.2(7) . . . . ?
C27A C26A C28A C32A -36.0(8) . . . . ?
C25A C26A C28A C29A -98.2(8) . . . . ?
C33A C26A C28A C29A 135.5(7) . . . . ?
C27A C26A C28A C29A 17.4(8) . . . . ?

_refine_diff_density_max         2.363
_refine_diff_density_min         -0.878
_refine_diff_density_rms         0.079

