# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_P1
_database_code_depnum_ccdc_archive 'CCDC 2226520'
loop_
_audit_author_name
_audit_author_address
'Sachin A. Nalawade'
;Indian Institute of Science Education and Research, Pune, Maharashtra, India  
India
;
_audit_update_record             
;
2024-01-10 deposited with the CCDC.	2024-01-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H68 N8 O8'
_chemical_formula_sum            'C46 H68 N8 O8'
_chemical_formula_weight         861.08

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

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

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

_cell_length_a                   33.21(5)
_cell_length_b                   10.160(13)
_cell_length_c                   16.17(2)
_cell_angle_alpha                90
_cell_angle_beta                 112.22(3)
_cell_angle_gamma                90
_cell_volume                     5051(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4549
_cell_measurement_theta_min      1.325
_cell_measurement_theta_max      19.996

_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_F_000             1856
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.078
_shelx_estimated_absorpt_T_min   0.993
_shelx_estimated_absorpt_T_max   0.996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.993
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_process_details   SADABS,2008
_exptl_absorpt_special_details   multi-scan'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  microfocus
_diffrn_measurement_method       APEXIII
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17071
_diffrn_reflns_av_unetI/netI     0.4202
_diffrn_reflns_av_R_equivalents  0.2784
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.325
_diffrn_reflns_theta_max         19.996
_diffrn_reflns_theta_full        19.996
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measured_fraction_theta_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_point_group_measured_fraction_full 0.963
_reflns_number_total             4549
_reflns_number_gt                1913
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.857
_reflns_Friedel_fraction_max     0.962
_reflns_Friedel_fraction_full    0.962

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
  Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] 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-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.006(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -8(7)
_chemical_absolute_configuration (7R,12S,E,15S,23R)
_refine_ls_number_reflns         4549
_refine_ls_number_parameters     571
_refine_ls_number_restraints     902
_refine_ls_R_factor_all          0.2183
_refine_ls_R_factor_gt           0.1038
_refine_ls_wR_factor_ref         0.3234
_refine_ls_wR_factor_gt          0.2341
_refine_ls_goodness_of_fit_ref   0.926
_refine_ls_restrained_S_all      0.857
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1964(10) 1.143(3) 0.8248(18) 0.047(6) Uani 1 1 d . U . . .
H1A H 0.193304 1.172519 0.879786 0.071 Uiso 1 1 calc R U . . .
H1B H 0.167604 1.136661 0.776779 0.071 Uiso 1 1 calc R U . . .
H1C H 0.214174 1.206600 0.807906 0.071 Uiso 1 1 calc R U . . .
O1 O 0.2535(6) 0.9895(17) 0.8867(13) 0.050(5) Uani 1 1 d . U . . .
N1 N 0.1904(7) 0.908(2) 0.7976(14) 0.040(4) Uani 1 1 d . U . . .
H1 H 0.163071 0.927323 0.765203 0.048 Uiso 1 1 calc R U . . .
C2 C 0.2183(10) 1.009(3) 0.8401(18) 0.042(5) Uani 1 1 d . U . . .
N2 N 0.2399(7) 0.8040(19) 0.7003(13) 0.036(4) Uani 1 1 d . U . . .
H2 H 0.214917 0.840374 0.667384 0.044 Uiso 1 1 calc R U . . .
O2 O 0.2758(6) 0.6966(17) 0.8277(12) 0.045(4) Uani 1 1 d . U . . .
C3 C 0.2045(9) 0.767(3) 0.8043(19) 0.043(4) Uani 1 1 d . U . . .
N3 N 0.3404(7) 0.939(2) 0.8903(14) 0.042(4) Uani 1 1 d . U . . .
H3A H 0.315246 0.948144 0.896216 0.051 Uiso 1 1 calc R U . . .
O3 O 0.3765(6) 0.9413(16) 0.7971(11) 0.045(4) Uani 1 1 d . U . . .
C4 C 0.1675(9) 0.689(3) 0.7405(19) 0.051(6) Uani 1 1 d . U . . .
H4A H 0.176638 0.597924 0.739664 0.077 Uiso 1 1 calc R U . . .
H4B H 0.158912 0.727166 0.680465 0.077 Uiso 1 1 calc R U . . .
H4C H 0.142801 0.692492 0.759489 0.077 Uiso 1 1 calc R U . . .
O4 O 0.4302(7) 0.734(2) 1.0051(14) 0.067(5) Uani 1 1 d . U . . .
N4 N 0.3622(7) 0.671(2) 0.9209(14) 0.045(4) Uani 1 1 d . U . . .
H4 H 0.335379 0.696176 0.889796 0.053 Uiso 1 1 calc R U . . .
C5 C 0.2171(9) 0.723(2) 0.8995(17) 0.039(5) Uani 1 1 d . U . . .
H5A H 0.239148 0.782516 0.939129 0.058 Uiso 1 1 calc R U . . .
H5B H 0.228920 0.633340 0.906063 0.058 Uiso 1 1 calc R U . . .
H5C H 0.191381 0.723631 0.915419 0.058 Uiso 1 1 calc R U . . .
N5 N 0.4946(7) 0.363(2) 0.8498(14) 0.042(4) Uani 1 1 d . U . . .
H5 H 0.503294 0.329048 0.903673 0.050 Uiso 1 1 calc R U . . .
O5 O 0.4422(5) 0.4860(15) 0.7431(12) 0.040(4) Uani 1 1 d . U . . .
C6 C 0.2437(9) 0.754(2) 0.7773(19) 0.038(4) Uani 1 1 d . U . . .
N6 N 0.4683(7) 0.178(2) 0.7039(14) 0.043(4) Uani 1 1 d . U . . .
H6 H 0.467221 0.149112 0.754322 0.052 Uiso 1 1 calc R U . . .
O6 O 0.4968(6) 0.3264(16) 0.6345(11) 0.039(4) Uani 1 1 d . U . . .
C7 C 0.2750(8) 0.803(3) 0.6653(17) 0.037(4) Uani 1 1 d . U . . .
H7A H 0.300983 0.760942 0.711530 0.045 Uiso 1 1 calc R U . . .
N7 N 0.3967(7) 0.438(2) 0.5569(14) 0.044(4) Uani 1 1 d . U . . .
H7 H 0.413663 0.451123 0.613130 0.053 Uiso 1 1 calc R U . . .
O7 O 0.3491(5) 0.3052(16) 0.4570(11) 0.036(4) Uani 1 1 d . U . . .
C8 C 0.2632(9) 0.724(2) 0.5828(16) 0.040(4) Uani 1 1 d . U . . .
H8C H 0.287218 0.728645 0.560629 0.047 Uiso 1 1 calc R U . . .
H8D H 0.236971 0.761868 0.536417 0.047 Uiso 1 1 calc R U . . .
N8 N 0.4406(7) 0.375(2) 0.4447(16) 0.042(5) Uani 1 1 d . U . . .
H8A H 0.449378 0.336468 0.405706 0.050 Uiso 1 1 calc R U . . .
H8B H 0.453220 0.356151 0.501831 0.050 Uiso 1 1 calc R U . . .
O8 O 0.3894(6) 0.4924(15) 0.3373(12) 0.042(4) Uani 1 1 d . U . . .
C9 C 0.2545(9) 0.580(2) 0.5960(17) 0.039(4) Uani 1 1 d . U . . .
C10 C 0.2141(9) 0.537(3) 0.5827(17) 0.043(5) Uani 1 1 d . U . . .
H10 H 0.189872 0.593046 0.555209 0.052 Uiso 1 1 calc R U . . .
C11 C 0.2073(10) 0.407(3) 0.6091(18) 0.047(5) Uani 1 1 d . U . . .
H11 H 0.178716 0.379004 0.600320 0.056 Uiso 1 1 calc R U . . .
C12 C 0.2423(9) 0.323(3) 0.6478(16) 0.043(5) Uani 1 1 d . U . . .
H12 H 0.238283 0.236194 0.664746 0.052 Uiso 1 1 calc R U . . .
C13 C 0.2826(9) 0.370(3) 0.6605(17) 0.043(5) Uani 1 1 d . U . . .
H13 H 0.307325 0.315598 0.688318 0.052 Uiso 1 1 calc R U . . .
C14 C 0.2883(9) 0.496(2) 0.6333(16) 0.040(5) Uani 1 1 d . U . . .
H14 H 0.316791 0.524740 0.641139 0.048 Uiso 1 1 calc R U . . .
C15 C 0.2879(9) 0.940(3) 0.6501(17) 0.041(4) Uani 1 1 d . U . . .
H15A H 0.262956 0.984276 0.603747 0.050 Uiso 1 1 calc R U . . .
H15B H 0.312026 0.935538 0.628321 0.050 Uiso 1 1 calc R U . . .
C16 C 0.3025(9) 1.021(3) 0.7377(17) 0.044(5) Uani 1 1 d . U . . .
H16A H 0.309958 1.111605 0.725532 0.052 Uiso 1 1 calc R U . . .
H16B H 0.278009 1.027390 0.758163 0.052 Uiso 1 1 calc R U . . .
C17 C 0.3410(9) 0.962(3) 0.8108(18) 0.044(5) Uani 1 1 d . U . . .
C18 C 0.3750(10) 0.901(3) 0.9645(19) 0.047(5) Uani 1 1 d . U . . .
H18 H 0.399329 0.961196 0.968293 0.056 Uiso 1 1 calc R U . . .
C19 C 0.3671(10) 0.922(3) 1.0466(18) 0.055(7) Uani 1 1 d . U . . .
H19A H 0.358918 1.013558 1.049683 0.083 Uiso 1 1 calc R U . . .
H19B H 0.393609 0.901333 1.098372 0.083 Uiso 1 1 calc R U . . .
H19C H 0.343488 0.863820 1.046805 0.083 Uiso 1 1 calc R U . . .
C20 C 0.3925(10) 0.761(3) 0.964(2) 0.049(5) Uani 1 1 d . U . . .
C21 C 0.3742(9) 0.526(3) 0.9253(18) 0.044(4) Uani 1 1 d . U . . .
H21 H 0.395604 0.506092 0.986731 0.052 Uiso 1 1 calc R U . . .
C22 C 0.3322(9) 0.442(3) 0.9070(18) 0.047(5) Uani 1 1 d . U . . .
H22 H 0.310730 0.468262 0.847006 0.056 Uiso 1 1 calc R U . . .
C23 C 0.3127(9) 0.474(3) 0.9730(18) 0.049(6) Uani 1 1 d . U . . .
H23A H 0.292774 0.403303 0.973935 0.074 Uiso 1 1 calc R U . . .
H23B H 0.296627 0.556933 0.956352 0.074 Uiso 1 1 calc R U . . .
H23C H 0.335766 0.482679 1.032361 0.074 Uiso 1 1 calc R U . . .
C24 C 0.3417(10) 0.302(3) 0.9019(19) 0.052(7) Uani 1 1 d . U . . .
H24A H 0.360747 0.270978 0.961014 0.078 Uiso 1 1 calc R U . . .
H24B H 0.356105 0.290298 0.859604 0.078 Uiso 1 1 calc R U . . .
H24C H 0.314419 0.252244 0.881468 0.078 Uiso 1 1 calc R U . . .
C25 C 0.3952(9) 0.502(2) 0.8602(17) 0.039(4) Uani 1 1 d . U . . .
H25 H 0.379004 0.522630 0.799266 0.047 Uiso 1 1 calc R U . . .
C26 C 0.4336(9) 0.456(2) 0.8802(18) 0.043(5) Uani 1 1 d . U . . .
H26 H 0.449050 0.430195 0.940463 0.051 Uiso 1 1 calc R U . . .
C27 C 0.4554(9) 0.439(3) 0.8184(19) 0.043(4) Uani 1 1 d . U . . .
C28 C 0.5215(9) 0.341(3) 0.7957(17) 0.043(4) Uani 1 1 d . U . . .
C29 C 0.5435(9) 0.470(3) 0.7865(19) 0.057(7) Uani 1 1 d . U . . .
H29A H 0.565054 0.452167 0.759974 0.085 Uiso 1 1 calc R U . . .
H29B H 0.558040 0.510035 0.845587 0.085 Uiso 1 1 calc R U . . .
H29C H 0.521530 0.531310 0.747978 0.085 Uiso 1 1 calc R U . . .
C30 C 0.5578(9) 0.242(3) 0.845(2) 0.058(7) Uani 1 1 d . U . . .
H30A H 0.575501 0.275917 0.903943 0.087 Uiso 1 1 calc R U . . .
H30B H 0.576162 0.228065 0.810192 0.087 Uiso 1 1 calc R U . . .
H30C H 0.544742 0.157515 0.851063 0.087 Uiso 1 1 calc R U . . .
C31 C 0.4950(9) 0.286(3) 0.7055(19) 0.042(4) Uani 1 1 d . U . . .
C32 C 0.4427(9) 0.114(2) 0.6219(17) 0.038(4) Uani 1 1 d . U . . .
H32 H 0.446571 0.160354 0.570645 0.045 Uiso 1 1 calc R U . . .
C33 C 0.4584(9) -0.033(3) 0.6266(18) 0.047(4) Uani 1 1 d . U . . .
H33A H 0.441285 -0.076833 0.569231 0.056 Uiso 1 1 calc R U . . .
H33B H 0.451688 -0.079013 0.673977 0.056 Uiso 1 1 calc R U . . .
C34 C 0.5089(9) -0.054(3) 0.6460(18) 0.050(4) Uani 1 1 d . U . . .
C35 C 0.5309(10) 0.029(3) 0.6118(18) 0.051(5) Uani 1 1 d . U . . .
H35 H 0.516695 0.101667 0.575867 0.061 Uiso 1 1 calc R U . . .
C36 C 0.5748(10) 0.004(3) 0.6305(18) 0.053(5) Uani 1 1 d . U . . .
H36 H 0.590961 0.066156 0.611817 0.064 Uiso 1 1 calc R U . . .
C37 C 0.5956(11) -0.108(3) 0.6758(19) 0.059(5) Uani 1 1 d . U . . .
H37 H 0.625255 -0.125380 0.685893 0.071 Uiso 1 1 calc R U . . .
C38 C 0.5715(10) -0.196(3) 0.7061(19) 0.057(5) Uani 1 1 d . U . . .
H38 H 0.584245 -0.275292 0.735382 0.069 Uiso 1 1 calc R U . . .
C39 C 0.5289(10) -0.165(3) 0.6930(18) 0.055(5) Uani 1 1 d . U . . .
H39 H 0.513145 -0.221673 0.716692 0.066 Uiso 1 1 calc R U . . .
C40 C 0.3937(8) 0.108(2) 0.6065(17) 0.035(4) Uani 1 1 d . U . . .
H40A H 0.377850 0.065881 0.548077 0.042 Uiso 1 1 calc R U . . .
H40B H 0.390289 0.051454 0.653148 0.042 Uiso 1 1 calc R U . . .
C41 C 0.3722(9) 0.242(2) 0.6079(17) 0.036(4) Uani 1 1 d . U . . .
H41A H 0.342319 0.226224 0.605376 0.043 Uiso 1 1 calc R U . . .
H41B H 0.388745 0.286722 0.664922 0.043 Uiso 1 1 calc R U . . .
C42 C 0.3702(9) 0.328(3) 0.5327(19) 0.035(4) Uani 1 1 d . U . . .
C43 C 0.3964(9) 0.531(3) 0.4886(17) 0.041(4) Uani 1 1 d . U . . .
C44 C 0.4318(10) 0.630(3) 0.5356(19) 0.054(6) Uani 1 1 d . U . . .
H44A H 0.422247 0.687335 0.573372 0.082 Uiso 1 1 calc R U . . .
H44B H 0.437794 0.683478 0.491041 0.082 Uiso 1 1 calc R U . . .
H44C H 0.458371 0.583517 0.572732 0.082 Uiso 1 1 calc R U . . .
C45 C 0.3512(9) 0.602(3) 0.4472(19) 0.054(6) Uani 1 1 d . U . . .
H45A H 0.328059 0.536448 0.424423 0.081 Uiso 1 1 calc R U . . .
H45B H 0.350973 0.659234 0.398118 0.081 Uiso 1 1 calc R U . . .
H45C H 0.346510 0.655522 0.493210 0.081 Uiso 1 1 calc R U . . .
C46 C 0.4059(9) 0.469(3) 0.4151(19) 0.042(5) Uani 1 1 d . 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
C1 C2 1.52(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
O1 C2 1.14(3) . ?
N1 C2 1.38(3) . ?
N1 C3 1.50(3) . ?
N1 H1 0.8800 . ?
N2 C6 1.30(3) . ?
N2 C7 1.48(3) . ?
N2 H2 0.8800 . ?
O2 C6 1.22(3) . ?
C3 C4 1.50(4) . ?
C3 C5 1.50(4) . ?
C3 C6 1.53(4) . ?
N3 C17 1.32(3) . ?
N3 C18 1.37(3) . ?
N3 H3A 0.8800 . ?
O3 C17 1.30(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
O4 C20 1.20(3) . ?
N4 C20 1.34(3) . ?
N4 C21 1.52(3) . ?
N4 H4 0.8800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
N5 C27 1.43(3) . ?
N5 C28 1.48(3) . ?
N5 H5 0.8800 . ?
O5 C27 1.23(3) . ?
N6 C31 1.40(3) . ?
N6 C32 1.43(3) . ?
N6 H6 0.8800 . ?
O6 C31 1.24(3) . ?
C7 C8 1.48(3) . ?
C7 C15 1.50(4) . ?
C7 H7A 1.0000 . ?
N7 C42 1.38(3) . ?
N7 C43 1.45(3) . ?
N7 H7 0.8800 . ?
O7 C42 1.18(3) . ?
C8 C9 1.51(4) . ?
C8 H8C 0.9900 . ?
C8 H8D 0.9900 . ?
N8 C46 1.43(3) . ?
N8 H8A 0.8800 . ?
N8 H8B 0.8800 . ?
O8 C46 1.19(3) . ?
C9 C10 1.35(3) . ?
C9 C14 1.36(4) . ?
C10 C11 1.43(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.39(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.36(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.39(3) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.55(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.50(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C18 C19 1.46(3) . ?
C18 C20 1.53(4) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 C25 1.49(3) . ?
C21 C22 1.57(4) . ?
C21 H21 1.0000 . ?
C22 C24 1.46(4) . ?
C22 C23 1.48(3) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.28(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.45(3) . ?
C26 H26 0.9500 . ?
C28 C31 1.50(4) . ?
C28 C29 1.54(4) . ?
C28 C30 1.54(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C32 C40 1.55(3) . ?
C32 C33 1.58(4) . ?
C32 H32 1.0000 . ?
C33 C34 1.60(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.36(4) . ?
C34 C39 1.38(4) . ?
C35 C36 1.39(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.39(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.40(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.38(4) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C41 1.53(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.48(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C43 C46 1.48(4) . ?
C43 C44 1.52(4) . ?
C43 C45 1.57(4) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 N1 C3 123(2) . . ?
C2 N1 H1 118.6 . . ?
C3 N1 H1 118.6 . . ?
O1 C2 N1 121(3) . . ?
O1 C2 C1 125(3) . . ?
N1 C2 C1 113(3) . . ?
C6 N2 C7 124(2) . . ?
C6 N2 H2 118.0 . . ?
C7 N2 H2 118.0 . . ?
C4 C3 N1 108(2) . . ?
C4 C3 C5 113(2) . . ?
N1 C3 C5 109(2) . . ?
C4 C3 C6 109(2) . . ?
N1 C3 C6 110(2) . . ?
C5 C3 C6 109(2) . . ?
C17 N3 C18 126(2) . . ?
C17 N3 H3A 116.9 . . ?
C18 N3 H3A 116.9 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C20 N4 C21 120(2) . . ?
C20 N4 H4 119.9 . . ?
C21 N4 H4 119.9 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C27 N5 C28 123(2) . . ?
C27 N5 H5 118.5 . . ?
C28 N5 H5 118.5 . . ?
O2 C6 N2 125(2) . . ?
O2 C6 C3 118(2) . . ?
N2 C6 C3 117(2) . . ?
C31 N6 C32 121(2) . . ?
C31 N6 H6 119.4 . . ?
C32 N6 H6 119.4 . . ?
N2 C7 C8 112(2) . . ?
N2 C7 C15 112(2) . . ?
C8 C7 C15 111(2) . . ?
N2 C7 H7A 107.4 . . ?
C8 C7 H7A 107.4 . . ?
C15 C7 H7A 107.4 . . ?
C42 N7 C43 119(2) . . ?
C42 N7 H7 120.4 . . ?
C43 N7 H7 120.4 . . ?
C7 C8 C9 113(2) . . ?
C7 C8 H8C 108.9 . . ?
C9 C8 H8C 108.9 . . ?
C7 C8 H8D 108.9 . . ?
C9 C8 H8D 108.9 . . ?
H8C C8 H8D 107.7 . . ?
C46 N8 H8A 120.0 . . ?
C46 N8 H8B 120.0 . . ?
H8A N8 H8B 120.0 . . ?
C10 C9 C14 118(2) . . ?
C10 C9 C8 122(2) . . ?
C14 C9 C8 120(2) . . ?
C9 C10 C11 121(3) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C12 C11 C10 120(3) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C13 C12 C11 117(3) . . ?
C13 C12 H12 121.3 . . ?
C11 C12 H12 121.3 . . ?
C12 C13 C14 121(3) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C9 C14 C13 122(3) . . ?
C9 C14 H14 118.9 . . ?
C13 C14 H14 118.9 . . ?
C7 C15 C16 111(2) . . ?
C7 C15 H15A 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C7 C15 H15B 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
C17 C16 C15 113(2) . . ?
C17 C16 H16A 109.0 . . ?
C15 C16 H16A 109.0 . . ?
C17 C16 H16B 109.0 . . ?
C15 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
O3 C17 N3 119(3) . . ?
O3 C17 C16 119(2) . . ?
N3 C17 C16 121(2) . . ?
N3 C18 C19 112(2) . . ?
N3 C18 C20 117(2) . . ?
C19 C18 C20 110(2) . . ?
N3 C18 H18 105.8 . . ?
C19 C18 H18 105.8 . . ?
C20 C18 H18 105.8 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O4 C20 N4 124(3) . . ?
O4 C20 C18 121(3) . . ?
N4 C20 C18 115(3) . . ?
C25 C21 N4 108.1(19) . . ?
C25 C21 C22 113(2) . . ?
N4 C21 C22 109(2) . . ?
C25 C21 H21 108.8 . . ?
N4 C21 H21 108.8 . . ?
C22 C21 H21 108.8 . . ?
C24 C22 C23 115(2) . . ?
C24 C22 C21 110(2) . . ?
C23 C22 C21 110(2) . . ?
C24 C22 H22 107.1 . . ?
C23 C22 H22 107.1 . . ?
C21 C22 H22 107.1 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C21 125(3) . . ?
C26 C25 H25 117.6 . . ?
C21 C25 H25 117.6 . . ?
C25 C26 C27 125(3) . . ?
C25 C26 H26 117.3 . . ?
C27 C26 H26 117.3 . . ?
O5 C27 N5 120(2) . . ?
O5 C27 C26 124(2) . . ?
N5 C27 C26 116(2) . . ?
N5 C28 C31 112(2) . . ?
N5 C28 C29 110(2) . . ?
C31 C28 C29 110(2) . . ?
N5 C28 C30 109(2) . . ?
C31 C28 C30 108(2) . . ?
C29 C28 C30 107(2) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O6 C31 N6 120(2) . . ?
O6 C31 C28 124(2) . . ?
N6 C31 C28 116(2) . . ?
N6 C32 C40 113(2) . . ?
N6 C32 C33 108(2) . . ?
C40 C32 C33 106(2) . . ?
N6 C32 H32 109.9 . . ?
C40 C32 H32 109.9 . . ?
C33 C32 H32 109.9 . . ?
C32 C33 C34 116(2) . . ?
C32 C33 H33A 108.3 . . ?
C34 C33 H33A 108.3 . . ?
C32 C33 H33B 108.3 . . ?
C34 C33 H33B 108.3 . . ?
H33A C33 H33B 107.4 . . ?
C35 C34 C39 120(3) . . ?
C35 C34 C33 122(3) . . ?
C39 C34 C33 118(2) . . ?
C34 C35 C36 119(3) . . ?
C34 C35 H35 120.7 . . ?
C36 C35 H35 120.7 . . ?
C35 C36 C37 122(3) . . ?
C35 C36 H36 118.9 . . ?
C37 C36 H36 118.9 . . ?
C36 C37 C38 118(3) . . ?
C36 C37 H37 121.1 . . ?
C38 C37 H37 121.1 . . ?
C39 C38 C37 119(3) . . ?
C39 C38 H38 120.4 . . ?
C37 C38 H38 120.4 . . ?
C38 C39 C34 121(3) . . ?
C38 C39 H39 119.3 . . ?
C34 C39 H39 119.3 . . ?
C41 C40 C32 115(2) . . ?
C41 C40 H40A 108.4 . . ?
C32 C40 H40A 108.4 . . ?
C41 C40 H40B 108.4 . . ?
C32 C40 H40B 108.4 . . ?
H40A C40 H40B 107.5 . . ?
C42 C41 C40 112.9(19) . . ?
C42 C41 H41A 109.0 . . ?
C40 C41 H41A 109.0 . . ?
C42 C41 H41B 109.0 . . ?
C40 C41 H41B 109.0 . . ?
H41A C41 H41B 107.8 . . ?
O7 C42 N7 121(2) . . ?
O7 C42 C41 124(2) . . ?
N7 C42 C41 115(2) . . ?
N7 C43 C46 113(2) . . ?
N7 C43 C44 106(2) . . ?
C46 C43 C44 109(2) . . ?
N7 C43 C45 111(2) . . ?
C46 C43 C45 108(2) . . ?
C44 C43 C45 110(2) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O8 C46 N8 119(2) . . ?
O8 C46 C43 127(3) . . ?
N8 C46 C43 114(2) . . ?

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
C3 N1 C2 O1 -4(4) . . . . ?
C3 N1 C2 C1 -179(2) . . . . ?
C2 N1 C3 C4 -172(2) . . . . ?
C2 N1 C3 C5 65(3) . . . . ?
C2 N1 C3 C6 -54(3) . . . . ?
C7 N2 C6 O2 -3(4) . . . . ?
C7 N2 C6 C3 178(2) . . . . ?
C4 C3 C6 O2 -114(3) . . . . ?
N1 C3 C6 O2 129(3) . . . . ?
C5 C3 C6 O2 10(3) . . . . ?
C4 C3 C6 N2 65(3) . . . . ?
N1 C3 C6 N2 -53(3) . . . . ?
C5 C3 C6 N2 -172(2) . . . . ?
C6 N2 C7 C8 116(3) . . . . ?
C6 N2 C7 C15 -119(3) . . . . ?
N2 C7 C8 C9 -61(3) . . . . ?
C15 C7 C8 C9 174(2) . . . . ?
C7 C8 C9 C10 92(3) . . . . ?
C7 C8 C9 C14 -79(3) . . . . ?
C14 C9 C10 C11 2(4) . . . . ?
C8 C9 C10 C11 -170(2) . . . . ?
C9 C10 C11 C12 -1(4) . . . . ?
C10 C11 C12 C13 1(4) . . . . ?
C11 C12 C13 C14 -2(4) . . . . ?
C10 C9 C14 C13 -2(4) . . . . ?
C8 C9 C14 C13 169(2) . . . . ?
C12 C13 C14 C9 2(4) . . . . ?
N2 C7 C15 C16 58(3) . . . . ?
C8 C7 C15 C16 -177(2) . . . . ?
C7 C15 C16 C17 61(3) . . . . ?
C18 N3 C17 O3 4(4) . . . . ?
C18 N3 C17 C16 -171(3) . . . . ?
C15 C16 C17 O3 57(3) . . . . ?
C15 C16 C17 N3 -128(3) . . . . ?
C17 N3 C18 C19 162(2) . . . . ?
C17 N3 C18 C20 -70(3) . . . . ?
C21 N4 C20 O4 3(4) . . . . ?
C21 N4 C20 C18 -172(2) . . . . ?
N3 C18 C20 O4 151(3) . . . . ?
C19 C18 C20 O4 -80(3) . . . . ?
N3 C18 C20 N4 -34(3) . . . . ?
C19 C18 C20 N4 95(3) . . . . ?
C20 N4 C21 C25 -81(3) . . . . ?
C20 N4 C21 C22 156(2) . . . . ?
C25 C21 C22 C24 54(3) . . . . ?
N4 C21 C22 C24 174(2) . . . . ?
C25 C21 C22 C23 -179(2) . . . . ?
N4 C21 C22 C23 -58(3) . . . . ?
N4 C21 C25 C26 122(3) . . . . ?
C22 C21 C25 C26 -117(3) . . . . ?
C21 C25 C26 C27 -176(2) . . . . ?
C28 N5 C27 O5 1(4) . . . . ?
C28 N5 C27 C26 -178(2) . . . . ?
C25 C26 C27 O5 12(4) . . . . ?
C25 C26 C27 N5 -169(3) . . . . ?
C27 N5 C28 C31 -53(3) . . . . ?
C27 N5 C28 C29 70(3) . . . . ?
C27 N5 C28 C30 -173(2) . . . . ?
C32 N6 C31 O6 -1(4) . . . . ?
C32 N6 C31 C28 -178(2) . . . . ?
N5 C28 C31 O6 134(2) . . . . ?
C29 C28 C31 O6 12(4) . . . . ?
C30 C28 C31 O6 -106(3) . . . . ?
N5 C28 C31 N6 -49(3) . . . . ?
C29 C28 C31 N6 -171(2) . . . . ?
C30 C28 C31 N6 71(3) . . . . ?
C31 N6 C32 C40 -125(2) . . . . ?
C31 N6 C32 C33 118(2) . . . . ?
N6 C32 C33 C34 -57(3) . . . . ?
C40 C32 C33 C34 -178(2) . . . . ?
C32 C33 C34 C35 -36(4) . . . . ?
C32 C33 C34 C39 149(2) . . . . ?
C39 C34 C35 C36 -5(4) . . . . ?
C33 C34 C35 C36 -179(2) . . . . ?
C34 C35 C36 C37 6(4) . . . . ?
C35 C36 C37 C38 -3(4) . . . . ?
C36 C37 C38 C39 -2(4) . . . . ?
C37 C38 C39 C34 4(4) . . . . ?
C35 C34 C39 C38 0(4) . . . . ?
C33 C34 C39 C38 175(2) . . . . ?
N6 C32 C40 C41 56(3) . . . . ?
C33 C32 C40 C41 175(2) . . . . ?
C32 C40 C41 C42 66(3) . . . . ?
C43 N7 C42 O7 4(4) . . . . ?
C43 N7 C42 C41 -179(2) . . . . ?
C40 C41 C42 O7 66(3) . . . . ?
C40 C41 C42 N7 -111(3) . . . . ?
C42 N7 C43 C46 -55(3) . . . . ?
C42 N7 C43 C44 -175(2) . . . . ?
C42 N7 C43 C45 66(3) . . . . ?
N7 C43 C46 O8 141(3) . . . . ?
C44 C43 C46 O8 -102(3) . . . . ?
C45 C43 C46 O8 18(4) . . . . ?
N7 C43 C46 N8 -43(3) . . . . ?
C44 C43 C46 N8 74(3) . . . . ?
C45 C43 C46 N8 -166(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1 H1B O8 0.98 2.55 3.42(3) 147.9 4_556 yes
N1 H1 O8 0.88 2.01 2.85(3) 160.1 4_556 yes
N2 H2 O7 0.88 2.34 3.08(3) 143.1 4_556 yes
N3 H3A O1 0.88 2.04 2.91(3) 168.8 . yes
C4 H4B O7 0.98 2.28 3.25(3) 169.9 4_556 yes
N4 H4 O2 0.88 1.85 2.70(3) 163.0 . yes
C5 H5A O1 0.98 2.38 3.01(3) 121.0 . yes
N7 H7 O5 0.88 1.98 2.85(3) 170.0 . yes
N8 H8A O6 0.88 2.12 2.87(3) 141.8 2_656 yes
N8 H8B O6 0.88 2.11 2.97(3) 166.4 . yes
C16 H16B O1 0.99 2.53 3.40(3) 145.6 . yes
C22 H22 O2 1.00 2.56 3.17(3) 119.0 . yes
C29 H29A O8 0.98 2.59 3.52(3) 157.6 2_656 yes
C29 H29C O5 0.98 2.65 3.17(3) 113.8 . yes
C45 H45A O7 0.98 2.45 3.02(3) 117.0 . yes

_refine_diff_density_max         0.327
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.066



# start Validation Reply Form
_vrf_RINTA01_P1                  
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: Multiple attempts were made to grow good quality crystals. Due to 
small sized, crystal diffracted very weakly, and at high angles the reflections 
were completely absent.Several datasets were collected on single crystals from 
different groups and one of the highest quality is reported herein.
;
_vrf_THETM01_P1                  
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Multiple attempts were made to grow good quality crystals. Due to 
small sized, crystal diffracted very weakly, and at high angles the reflections 
were completely absent.Several datasets were collected on single crystals from 
different groups and one of the highest quality is reported herein.
;
_vrf_PLAT020_P1                  
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.278 Report
RESPONSE: Multiple attempts were made to grow good quality crystals. Due to 
small sized, crystal diffracted very weakly, and at high angles the reflections 
were completely absent.Several datasets were collected on single crystals from 
different groups and one of the highest quality is reported herein.
;
_vrf_PLAT089_P1                  
;
PROBLEM: Poor Data / Parameter Ratio (Zmax < 18) ........       4.29 Note  
RESPONSE: Multiple attempts were made to grow good quality crystals. Due to 
small sized, crystal diffracted very weakly, and at high angles the reflections 
were completely absent.Several datasets were collected on single crystals from 
different groups and one of the highest quality is reported herein.
;
_vrf_PLAT340_P1                  
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.0405 Ang.  
RESPONSE: ...
;
# end Validation Reply Form

####################################################################### 
# 
# 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_P2
_database_code_depnum_ccdc_archive 'CCDC 2226522'
loop_
_audit_author_name
_audit_author_address
'Sachin A. Nalawade'
;Indian Institute of Science Education and Research, Pune, Maharashtra, India  
India
;
_audit_update_record             
;
2024-01-10 deposited with the CCDC.	2024-01-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C64 H116 N12 O12, C H4 O'
_chemical_formula_sum            'C65 H120 N12 O13'
_chemical_formula_weight         1277.74

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   14.637(8)
_cell_length_b                   19.378(9)
_cell_length_c                   16.197(7)
_cell_angle_alpha                90
_cell_angle_beta                 104.947(16)
_cell_angle_gamma                90
_cell_volume                     4439(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    21737
_cell_measurement_theta_min      2.472
_cell_measurement_theta_max      28.325

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.956
_exptl_crystal_F_000             1396
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.067
_shelx_estimated_absorpt_T_min   0.990
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.990
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0891 before and 0.0494 after correction. The Ratio of minimum to maximum transmission is 0.9338. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   multi-scan
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  microfocus
_diffrn_measurement_method       APEXIII
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43572
_diffrn_reflns_av_unetI/netI     0.0725
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.472
_diffrn_reflns_theta_max         28.325
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             21737
_reflns_number_gt                15105
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.916
_reflns_Friedel_fraction_max     0.966
_reflns_Friedel_fraction_full    0.975

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0634P)²+0.0938P] 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-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0128(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.3(8)
_chemical_absolute_configuration (7R,15R,20S,23S,28S,31R,39R)
_refine_ls_number_reflns         21737
_refine_ls_number_parameters     837
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0531
_refine_ls_wR_factor_ref         0.1277
_refine_ls_wR_factor_gt          0.1158
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.008
_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
C1 C 0.9421(3) 0.2517(2) 0.0342(3) 0.0661(12) Uani 1 1 d . . . . .
H1A H 0.966813 0.208433 0.062615 0.099 Uiso 1 1 calc R U . . .
H1B H 0.993337 0.277155 0.019140 0.099 Uiso 1 1 calc R U . . .
H1C H 0.892400 0.241531 -0.017763 0.099 Uiso 1 1 calc R U . . .
N1 N 0.94825(16) 0.35344(12) 0.12136(16) 0.0297(5) Uani 1 1 d . . . . .
H1 H 0.996315 0.365405 0.101169 0.036 Uiso 1 1 calc R U . . .
O1 O 0.82979(14) 0.27672(11) 0.11306(15) 0.0409(5) Uani 1 1 d . . . . .
C2 C 0.9019(2) 0.29437(17) 0.0930(2) 0.0362(7) Uani 1 1 d . . . . .
N2 N 0.79137(16) 0.43959(14) 0.06867(15) 0.0325(6) Uani 1 1 d . . . . .
H2 H 0.830871 0.430975 0.037172 0.039 Uiso 1 1 calc R U . . .
O2 O 0.77043(14) 0.43362(12) 0.20184(13) 0.0360(5) Uani 1 1 d . . . . .
C3 C 0.9868(2) 0.46175(17) 0.1965(2) 0.0410(8) Uani 1 1 d . . . . .
H3A H 1.052301 0.447490 0.221746 0.061 Uiso 1 1 calc R U . . .
H3B H 0.967249 0.494594 0.234657 0.061 Uiso 1 1 calc R U . . .
H3C H 0.982221 0.483726 0.141076 0.061 Uiso 1 1 calc R U . . .
N3 N 0.63496(16) 0.30886(13) 0.11103(15) 0.0311(6) Uani 1 1 d . . . . .
H3 H 0.696518 0.303592 0.120542 0.037 Uiso 1 1 calc R U . . .
O3 O 0.50320(13) 0.35059(12) 0.01974(13) 0.0381(5) Uani 1 1 d . . . . .
C4 C 0.9223(2) 0.39846(16) 0.18401(19) 0.0313(7) Uani 1 1 d . . . . .
N4 N 0.58189(15) 0.40746(12) 0.22130(14) 0.0251(5) Uani 1 1 d . . . . .
H4 H 0.635991 0.411642 0.207528 0.030 Uiso 1 1 calc R U . . .
O4 O 0.45988(13) 0.33710(11) 0.22278(12) 0.0302(4) Uani 1 1 d . . . . .
C5 C 0.9339(2) 0.3603(2) 0.2680(2) 0.0468(9) Uani 1 1 d . U . . .
H5A H 0.896118 0.317949 0.258119 0.070 Uiso 1 1 calc R U . . .
H5B H 0.912495 0.389832 0.308430 0.070 Uiso 1 1 calc R U . . .
H5C H 1.000692 0.348571 0.291632 0.070 Uiso 1 1 calc R U . . .
N5 N 0.35128(15) 0.42351(12) 0.05385(13) 0.0239(5) Uani 1 1 d . . . . .
H5 H 0.398119 0.398674 0.044856 0.029 Uiso 1 1 calc R U . . .
O5 O 0.31170(14) 0.51374(11) 0.12417(12) 0.0325(5) Uani 1 1 d . . . . .
C6 C 0.81929(18) 0.42403(15) 0.15075(18) 0.0264(6) Uani 1 1 d . . . . .
N6 N 0.25851(15) 0.35037(12) 0.15921(13) 0.0217(5) Uani 1 1 d . . . . .
H6 H 0.320301 0.354145 0.169094 0.026 Uiso 1 1 calc R U . . .
O6 O 0.11874(13) 0.37660(12) 0.06848(12) 0.0359(5) Uani 1 1 d . . . . .
C7 C 0.7619(4) 0.5870(2) 0.0770(4) 0.0907(18) Uani 1 1 d . U . . .
H7A H 0.716827 0.594878 0.111487 0.136 Uiso 1 1 calc R U . . .
H7B H 0.781574 0.631491 0.058405 0.136 Uiso 1 1 calc R U . . .
H7C H 0.817368 0.562545 0.111261 0.136 Uiso 1 1 calc R U . . .
N7 N 0.31787(19) 0.51933(14) 0.40989(15) 0.0363(6) Uani 1 1 d . . . . .
H7 H 0.325686 0.542050 0.365164 0.044 Uiso 1 1 calc R U . . .
O7 O 0.26225(18) 0.42412(12) 0.46136(14) 0.0482(6) Uani 1 1 d . . . . .
C8 C 0.7149(2) 0.5437(2) -0.0012(3) 0.0597(12) Uani 1 1 d . . . . .
H8 H 0.758402 0.542091 -0.039788 0.072 Uiso 1 1 calc R U . . .
N8 N 0.17870(18) 0.58647(13) 0.47076(15) 0.0338(6) Uani 1 1 d . . . . .
H8A H 0.177621 0.585179 0.416210 0.041 Uiso 1 1 calc R U . . .
O8 O 0.26917(16) 0.57109(12) 0.60573(13) 0.0419(5) Uani 1 1 d . . . . .
C9 C 0.6219(3) 0.5770(3) -0.0504(4) 0.0854(14) Uani 1 1 d . U . . .
H9A H 0.575472 0.573782 -0.016398 0.128 Uiso 1 1 calc R U . . .
H9B H 0.597664 0.552964 -0.104857 0.128 Uiso 1 1 calc R U . . .
H9C H 0.632871 0.625674 -0.061297 0.128 Uiso 1 1 calc R U . . .
N9 N 0.1355(2) 0.43112(15) 0.57080(16) 0.0425(7) Uani 1 1 d . . . . .
H9 H 0.174578 0.435343 0.537934 0.051 Uiso 1 1 calc R U . . .
O9 O -0.00717(17) 0.45965(13) 0.58762(14) 0.0476(6) Uani 1 1 d . . . . .
C10 C 0.7001(2) 0.46995(19) 0.0262(2) 0.0438(9) Uani 1 1 d . . . . .
H10 H 0.660983 0.472057 0.068393 0.053 Uiso 1 1 calc R U . . .
N10 N 0.18014(17) 0.50735(13) 0.72517(15) 0.0315(6) Uani 1 1 d . . . . .
H10A H 0.191894 0.523610 0.678227 0.038 Uiso 1 1 calc R U . . .
O10 O 0.13628(15) 0.41330(11) 0.78883(13) 0.0360(5) Uani 1 1 d . . . . .
C11 C 0.6480(2) 0.4250(3) -0.0487(2) 0.0576(12) Uani 1 1 d . . . . .
H11A H 0.678890 0.430432 -0.096014 0.069 Uiso 1 1 calc R U . . .
H11B H 0.582296 0.442014 -0.069274 0.069 Uiso 1 1 calc R U . . .
N11 N -0.06197(16) 0.49957(14) 0.74183(15) 0.0322(6) Uani 1 1 d . . . . .
H11 H -0.043976 0.483714 0.697601 0.039 Uiso 1 1 calc R U . . .
O11 O -0.04361(15) 0.58695(12) 0.83814(14) 0.0421(5) Uani 1 1 d . . . . .
C12 C 0.6453(2) 0.3485(2) -0.0276(2) 0.0499(10) Uani 1 1 d . . . . .
H12A H 0.616774 0.322431 -0.080579 0.060 Uiso 1 1 calc R U . . .
H12B H 0.710695 0.331416 -0.004473 0.060 Uiso 1 1 calc R U . . .
O12 O -0.13241(16) 0.43763(17) 0.92220(14) 0.0610(8) Uani 1 1 d . . . . .
N12 N 0.01014(16) 0.42574(15) 0.89588(15) 0.0371(6) Uani 1 1 d . . . . .
H12C H 0.036819 0.413302 0.948872 0.044 Uiso 1 1 calc R U . . .
H12D H 0.044204 0.428392 0.858461 0.044 Uiso 1 1 calc R U . . .
C13 C 0.5886(2) 0.33569(17) 0.0371(2) 0.0354(7) Uani 1 1 d . . . . .
C14 C 0.5900(2) 0.28702(15) 0.17909(19) 0.0302(6) Uani 1 1 d . . . . .
O14 O 0.3262(3) 0.59840(15) 0.25702(19) 0.0720(9) Uani 1 1 d . . . . .
H14 H 0.337445 0.572370 0.219375 0.108 Uiso 1 1 calc R U . . .
C15 C 0.6696(2) 0.26569(18) 0.2560(2) 0.0420(8) Uani 1 1 d . . . . .
H15A H 0.705576 0.227740 0.239687 0.063 Uiso 1 1 calc R U . . .
H15B H 0.642561 0.250546 0.302400 0.063 Uiso 1 1 calc R U . . .
H15C H 0.711614 0.305098 0.275280 0.063 Uiso 1 1 calc R U . . .
C16 C 0.5221(2) 0.22722(18) 0.1486(2) 0.0421(8) Uani 1 1 d . . . . .
H16A H 0.472081 0.241843 0.098915 0.063 Uiso 1 1 calc R U . . .
H16B H 0.493967 0.213065 0.194636 0.063 Uiso 1 1 calc R U . . .
H16C H 0.556727 0.188284 0.132579 0.063 Uiso 1 1 calc R U . . .
C17 C 0.53695(18) 0.34765(15) 0.20806(16) 0.0238(6) Uani 1 1 d . . . . .
C18 C 0.5446(2) 0.46737(15) 0.25828(18) 0.0300(6) Uani 1 1 d . . . . .
H18 H 0.483237 0.453792 0.269957 0.036 Uiso 1 1 calc R U . . .
C19 C 0.6131(2) 0.48803(19) 0.3427(2) 0.0413(8) Uani 1 1 d . . . . .
H19A H 0.674466 0.499993 0.331229 0.050 Uiso 1 1 calc R U . . .
H19B H 0.588551 0.530354 0.363639 0.050 Uiso 1 1 calc R U . . .
C20 C 0.6314(3) 0.4348(2) 0.4139(2) 0.0584(11) Uani 1 1 d . . . . .
H20 H 0.654220 0.391564 0.392013 0.070 Uiso 1 1 calc R U . . .
C21 C 0.7092(4) 0.4602(3) 0.4905(3) 0.102(2) Uani 1 1 d . U . . .
H21A H 0.767386 0.468287 0.472742 0.153 Uiso 1 1 calc R U . . .
H21B H 0.720850 0.425245 0.535785 0.153 Uiso 1 1 calc R U . . .
H21C H 0.689005 0.503318 0.512111 0.153 Uiso 1 1 calc R U . . .
C22 C 0.5426(4) 0.4175(3) 0.4415(3) 0.0773(14) Uani 1 1 d . . . . .
H22A H 0.518078 0.459469 0.461957 0.116 Uiso 1 1 calc R U . . .
H22B H 0.557547 0.383290 0.487521 0.116 Uiso 1 1 calc R U . . .
H22C H 0.494773 0.398709 0.392776 0.116 Uiso 1 1 calc R U . . .
C23 C 0.5265(2) 0.52862(16) 0.19652(19) 0.0323(7) Uani 1 1 d . . . . .
H23A H 0.491804 0.564699 0.219378 0.039 Uiso 1 1 calc R U . . .
H23B H 0.587990 0.548372 0.193766 0.039 Uiso 1 1 calc R U . . .
C24 C 0.4705(2) 0.51013(16) 0.10698(18) 0.0305(6) Uani 1 1 d . . . . .
H24A H 0.506888 0.475322 0.083993 0.037 Uiso 1 1 calc R U . . .
H24B H 0.465707 0.551875 0.070881 0.037 Uiso 1 1 calc R U . . .
C25 C 0.37155(18) 0.48222(15) 0.09730(17) 0.0250(6) Uani 1 1 d . . . . .
C26 C 0.25521(18) 0.39861(14) 0.02062(16) 0.0231(6) Uani 1 1 d . . . . .
H26 H 0.216932 0.436546 -0.013500 0.028 Uiso 1 1 calc R U . . .
C27 C 0.2566(2) 0.33801(17) -0.03934(19) 0.0356(7) Uani 1 1 d . . . . .
H27A H 0.285925 0.352587 -0.084507 0.053 Uiso 1 1 calc R U . . .
H27B H 0.191760 0.322604 -0.065032 0.053 Uiso 1 1 calc R U . . .
H27C H 0.293179 0.299947 -0.006948 0.053 Uiso 1 1 calc R U . . .
C28 C 0.20629(18) 0.37560(15) 0.08750(16) 0.0235(6) Uani 1 1 d . . . . .
C29 C 0.22058(18) 0.31615(15) 0.22422(17) 0.0254(6) Uani 1 1 d . . . . .
H29 H 0.150828 0.311197 0.199703 0.030 Uiso 1 1 calc R U . . .
C30 C 0.2423(3) 0.20084(19) 0.1597(2) 0.0540(10) Uani 1 1 d . . . . .
H30A H 0.273555 0.155887 0.171941 0.081 Uiso 1 1 calc R U . . .
H30B H 0.266858 0.225190 0.116964 0.081 Uiso 1 1 calc R U . . .
H30C H 0.173990 0.194045 0.137735 0.081 Uiso 1 1 calc R U . . .
C31 C 0.2616(2) 0.24308(15) 0.24085(19) 0.0326(7) Uani 1 1 d . . . . .
H31 H 0.331690 0.247178 0.263766 0.039 Uiso 1 1 calc R U . . .
C32 C 0.2226(3) 0.20506(17) 0.3076(2) 0.0523(10) Uani 1 1 d . . . . .
H32A H 0.153400 0.203269 0.288223 0.078 Uiso 1 1 calc R U . . .
H32B H 0.241429 0.229628 0.362225 0.078 Uiso 1 1 calc R U . . .
H32C H 0.247905 0.158007 0.314868 0.078 Uiso 1 1 calc R U . . .
C33 C 0.23465(19) 0.35913(15) 0.30313(18) 0.0277(6) Uani 1 1 d . . . . .
H33 H 0.216742 0.338397 0.349757 0.033 Uiso 1 1 calc R U . . .
C34 C 0.2685(2) 0.42157(16) 0.31583(18) 0.0298(6) Uani 1 1 d . . . . .
H34 H 0.285050 0.445837 0.270833 0.036 Uiso 1 1 calc R U . . .
C35 C 0.2811(2) 0.45483(15) 0.40087(19) 0.0332(7) Uani 1 1 d . . . . .
C36 C 0.3443(2) 0.55063(17) 0.49427(19) 0.0364(7) Uani 1 1 d . . . . .
H36 H 0.382397 0.516057 0.534693 0.044 Uiso 1 1 calc R U . . .
C37 C 0.4076(3) 0.6133(2) 0.4928(2) 0.0471(9) Uani 1 1 d . . . . .
H37A H 0.460777 0.598425 0.469591 0.056 Uiso 1 1 calc R U . . .
H37B H 0.370524 0.647726 0.452648 0.056 Uiso 1 1 calc R U . . .
C38 C 0.4484(3) 0.6487(2) 0.5784(3) 0.0587(11) Uani 1 1 d . . . . .
H38 H 0.394620 0.660009 0.603587 0.070 Uiso 1 1 calc R U . . .
C39 C 0.4965(4) 0.7156(3) 0.5667(4) 0.0987(18) Uani 1 1 d . . . . .
H39A H 0.514528 0.740378 0.621186 0.148 Uiso 1 1 calc R U . . .
H39B H 0.452963 0.744064 0.524049 0.148 Uiso 1 1 calc R U . . .
H39C H 0.553150 0.705667 0.547118 0.148 Uiso 1 1 calc R U . . .
C40 C 0.5163(4) 0.6022(3) 0.6414(3) 0.0934(17) Uani 1 1 d . . . . .
H40A H 0.561537 0.581562 0.613259 0.140 Uiso 1 1 calc R U . . .
H40B H 0.480660 0.565627 0.660833 0.140 Uiso 1 1 calc R U . . .
H40C H 0.550599 0.629577 0.690530 0.140 Uiso 1 1 calc R U . . .
C41 C 0.2581(2) 0.56985(15) 0.52720(18) 0.0333(7) Uani 1 1 d . . . . .
C42 C 0.0930(2) 0.60679(17) 0.4938(2) 0.0388(8) Uani 1 1 d . . . . .
H42 H 0.103592 0.598838 0.556616 0.047 Uiso 1 1 calc R U . . .
C43 C 0.0705(3) 0.68348(19) 0.4768(2) 0.0487(9) Uani 1 1 d . . . . .
H43A H 0.054863 0.691211 0.414327 0.058 Uiso 1 1 calc R U . . .
H43B H 0.013316 0.694544 0.496143 0.058 Uiso 1 1 calc R U . . .
C44 C 0.1481(3) 0.7338(2) 0.5192(2) 0.0556(10) Uani 1 1 d . . . . .
H44 H 0.188661 0.711916 0.571914 0.067 Uiso 1 1 calc R U . . .
C45 C 0.2098(4) 0.7523(3) 0.4596(4) 0.1010(18) Uani 1 1 d . U . . .
H45A H 0.227719 0.710104 0.434320 0.152 Uiso 1 1 calc R U . . .
H45B H 0.266880 0.776110 0.491996 0.152 Uiso 1 1 calc R U . . .
H45C H 0.174404 0.782651 0.414033 0.152 Uiso 1 1 calc R U . . .
C46 C 0.1077(4) 0.8020(3) 0.5440(4) 0.102(2) Uani 1 1 d . . . . .
H46A H 0.074643 0.826705 0.492084 0.154 Uiso 1 1 calc R U . . .
H46B H 0.159517 0.830634 0.577049 0.154 Uiso 1 1 calc R U . . .
H46C H 0.063375 0.791923 0.578531 0.154 Uiso 1 1 calc R U . . .
C47 C 0.0085(2) 0.5623(2) 0.4478(2) 0.0453(8) Uani 1 1 d . . . . .
H47A H -0.045375 0.573087 0.472030 0.054 Uiso 1 1 calc R U . . .
H47B H -0.009914 0.575936 0.386823 0.054 Uiso 1 1 calc R U . . .
C48 C 0.0241(3) 0.4863(2) 0.4526(2) 0.0490(9) Uani 1 1 d . . . . .
H48A H 0.075382 0.474847 0.425256 0.059 Uiso 1 1 calc R U . . .
H48B H -0.034164 0.463131 0.419480 0.059 Uiso 1 1 calc R U . . .
C49 C 0.0499(3) 0.45744(17) 0.5433(2) 0.0419(8) Uani 1 1 d . . . . .
C50 C 0.1697(3) 0.39512(17) 0.6530(2) 0.0433(8) Uani 1 1 d . . . . .
C51 C 0.1175(4) 0.32656(19) 0.6528(3) 0.0604(11) Uani 1 1 d . . . . .
H51A H 0.050320 0.335574 0.647154 0.091 Uiso 1 1 calc R U . . .
H51B H 0.144445 0.301959 0.706390 0.091 Uiso 1 1 calc R U . . .
H51C H 0.124458 0.298293 0.604577 0.091 Uiso 1 1 calc R U . . .
C52 C 0.2764(3) 0.3825(2) 0.6649(2) 0.0559(10) Uani 1 1 d . . . . .
H52A H 0.285533 0.350364 0.621015 0.084 Uiso 1 1 calc R U . . .
H52B H 0.303698 0.362793 0.721634 0.084 Uiso 1 1 calc R U . . .
H52C H 0.307734 0.426371 0.659614 0.084 Uiso 1 1 calc R U . . .
C53 C 0.1583(2) 0.44014(16) 0.72802(19) 0.0313(6) Uani 1 1 d . . . . .
C54 C 0.1853(2) 0.55482(15) 0.79689(18) 0.0298(6) Uani 1 1 d . . . . .
H54 H 0.158737 0.530625 0.840085 0.036 Uiso 1 1 calc R U . . .
C55 C 0.3530(2) 0.5128(2) 0.8580(2) 0.0454(8) Uani 1 1 d . . . . .
H55A H 0.415308 0.527172 0.892655 0.068 Uiso 1 1 calc R U . . .
H55B H 0.359308 0.493416 0.803834 0.068 Uiso 1 1 calc R U . . .
H55C H 0.326638 0.477865 0.888970 0.068 Uiso 1 1 calc R U . . .
C56 C 0.2877(2) 0.57474(17) 0.84006(18) 0.0347(7) Uani 1 1 d . . . . .
H56 H 0.310306 0.606143 0.800492 0.042 Uiso 1 1 calc R U . . .
C57 C 0.2927(3) 0.61424(19) 0.9228(2) 0.0436(8) Uani 1 1 d . . . . .
H57A H 0.258266 0.657883 0.909421 0.065 Uiso 1 1 calc R U . . .
H57B H 0.358994 0.623732 0.951828 0.065 Uiso 1 1 calc R U . . .
H57C H 0.264201 0.586433 0.960078 0.065 Uiso 1 1 calc R U . . .
C58 C 0.1239(2) 0.61867(16) 0.7655(2) 0.0363(7) Uani 1 1 d . . . . .
H58A H 0.122636 0.647915 0.815317 0.044 Uiso 1 1 calc R U . . .
H58B H 0.153369 0.645890 0.727508 0.044 Uiso 1 1 calc R U . . .
C59 C 0.0227(2) 0.60120(18) 0.7175(2) 0.0371(7) Uani 1 1 d . . . . .
H59A H 0.023751 0.573153 0.666652 0.044 Uiso 1 1 calc R U . . .
H59B H -0.011694 0.644495 0.697253 0.044 Uiso 1 1 calc R U . . .
C60 C -0.0305(2) 0.56160(17) 0.77210(19) 0.0326(7) Uani 1 1 d . . . . .
C61 C -0.1352(3) 0.38723(19) 0.7305(2) 0.0479(9) Uani 1 1 d . . . . .
H61A H -0.164834 0.394795 0.669671 0.072 Uiso 1 1 calc R U . . .
H61B H -0.174784 0.356239 0.754295 0.072 Uiso 1 1 calc R U . . .
H61C H -0.072653 0.366414 0.737327 0.072 Uiso 1 1 calc R U . . .
C62 C -0.1247(2) 0.45590(16) 0.77745(18) 0.0321(7) Uani 1 1 d . . . . .
C63 C -0.2210(2) 0.4908(2) 0.7650(2) 0.0419(8) Uani 1 1 d . . . . .
H63A H -0.213052 0.534793 0.795759 0.063 Uiso 1 1 calc R U . . .
H63B H -0.262996 0.460733 0.787188 0.063 Uiso 1 1 calc R U . . .
H63C H -0.248640 0.499113 0.703949 0.063 Uiso 1 1 calc R U . . .
C64 C -0.0820(2) 0.44060(18) 0.87224(18) 0.0359(7) Uani 1 1 d . . . . .
C67 C 0.3342(5) 0.6670(4) 0.2341(5) 0.120(2) Uani 1 1 d . . . . .
H67A H 0.271442 0.685161 0.205770 0.180 Uiso 1 1 calc R U . . .
H67B H 0.375142 0.669823 0.194903 0.180 Uiso 1 1 calc R U . . .
H67C H 0.361698 0.694330 0.285392 0.180 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
C1 C2 1.491(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
N1 C2 1.349(4) . ?
N1 C4 1.461(4) . ?
N1 H1 0.8800 . ?
O1 C2 1.231(4) . ?
N2 C6 1.321(4) . ?
N2 C10 1.459(4) . ?
N2 H2 0.8800 . ?
O2 C6 1.239(3) . ?
C3 C4 1.529(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
N3 C13 1.321(4) . ?
N3 C14 1.484(4) . ?
N3 H3 0.8800 . ?
O3 C13 1.243(4) . ?
C4 C5 1.519(4) . ?
C4 C6 1.546(4) . ?
N4 C17 1.323(4) . ?
N4 C18 1.474(4) . ?
N4 H4 0.8800 . ?
O4 C17 1.229(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
N5 C25 1.330(4) . ?
N5 C26 1.452(3) . ?
N5 H5 0.8800 . ?
O5 C25 1.236(3) . ?
N6 C28 1.309(3) . ?
N6 C29 1.469(3) . ?
N6 H6 0.8800 . ?
O6 C28 1.238(3) . ?
C7 C8 1.528(7) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
N7 C35 1.354(4) . ?
N7 C36 1.454(4) . ?
N7 H7 0.8800 . ?
O7 C35 1.237(4) . ?
C8 C9 1.532(6) . ?
C8 C10 1.529(5) . ?
C8 H8 1.0000 . ?
N8 C41 1.320(4) . ?
N8 C42 1.453(4) . ?
N8 H8A 0.8800 . ?
O8 C41 1.240(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
N9 C49 1.319(5) . ?
N9 C50 1.472(4) . ?
N9 H9 0.8800 . ?
O9 C49 1.235(4) . ?
C10 C11 1.528(6) . ?
C10 H10 1.0000 . ?
N10 C53 1.345(4) . ?
N10 C54 1.469(4) . ?
N10 H10A 0.8800 . ?
O10 C53 1.228(3) . ?
C11 C12 1.525(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
N11 C60 1.334(4) . ?
N11 C62 1.472(4) . ?
N11 H11 0.8800 . ?
O11 C60 1.236(3) . ?
C12 C13 1.515(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
O12 C64 1.228(3) . ?
N12 C64 1.336(4) . ?
N12 H12C 0.8800 . ?
N12 H12D 0.8800 . ?
C14 C16 1.523(4) . ?
C14 C15 1.526(4) . ?
C14 C17 1.547(4) . ?
O14 C67 1.394(7) . ?
O14 H14 0.8400 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C18 C19 1.526(4) . ?
C18 C23 1.531(4) . ?
C18 H18 1.0000 . ?
C19 C20 1.518(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C22 1.517(6) . ?
C20 C21 1.533(6) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.513(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.515(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C26 C28 1.512(4) . ?
C26 C27 1.528(4) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C29 C33 1.495(4) . ?
C29 C31 1.534(4) . ?
C29 H29 1.0000 . ?
C30 C31 1.511(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.535(4) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.303(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.488(4) . ?
C34 H34 0.9500 . ?
C36 C37 1.531(5) . ?
C36 C41 1.537(4) . ?
C36 H36 1.0000 . ?
C37 C38 1.525(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.510(7) . ?
C38 C40 1.521(7) . ?
C38 H38 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C42 C43 1.532(5) . ?
C42 C47 1.533(5) . ?
C42 H42 1.0000 . ?
C43 C44 1.520(6) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.525(6) . ?
C44 C46 1.543(6) . ?
C44 H44 1.0000 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.491(5) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.526(5) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C50 C51 1.532(5) . ?
C50 C53 1.539(4) . ?
C50 C52 1.543(5) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C54 C56 1.531(4) . ?
C54 C58 1.536(4) . ?
C54 H54 1.0000 . ?
C55 C56 1.515(5) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.528(5) . ?
C56 H56 1.0000 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C59 1.523(5) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.528(4) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C61 C62 1.520(5) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C63 1.528(4) . ?
C62 C64 1.530(4) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 N1 C4 123.0(2) . . ?
C2 N1 H1 118.5 . . ?
C4 N1 H1 118.5 . . ?
O1 C2 N1 122.4(3) . . ?
O1 C2 C1 121.4(3) . . ?
N1 C2 C1 116.2(3) . . ?
C6 N2 C10 125.1(2) . . ?
C6 N2 H2 117.5 . . ?
C10 N2 H2 117.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C13 N3 C14 124.3(2) . . ?
C13 N3 H3 117.8 . . ?
C14 N3 H3 117.8 . . ?
N1 C4 C5 110.0(3) . . ?
N1 C4 C3 108.0(2) . . ?
C5 C4 C3 110.4(3) . . ?
N1 C4 C6 110.8(2) . . ?
C5 C4 C6 110.0(2) . . ?
C3 C4 C6 107.6(2) . . ?
C17 N4 C18 122.4(2) . . ?
C17 N4 H4 118.8 . . ?
C18 N4 H4 118.8 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C25 N5 C26 122.9(2) . . ?
C25 N5 H5 118.6 . . ?
C26 N5 H5 118.6 . . ?
O2 C6 N2 123.8(3) . . ?
O2 C6 C4 119.6(3) . . ?
N2 C6 C4 116.4(2) . . ?
C28 N6 C29 124.2(2) . . ?
C28 N6 H6 117.9 . . ?
C29 N6 H6 117.9 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C35 N7 C36 119.3(3) . . ?
C35 N7 H7 120.4 . . ?
C36 N7 H7 120.4 . . ?
C9 C8 C10 111.8(3) . . ?
C9 C8 C7 110.4(4) . . ?
C10 C8 C7 109.9(3) . . ?
C9 C8 H8 108.2 . . ?
C10 C8 H8 108.2 . . ?
C7 C8 H8 108.2 . . ?
C41 N8 C42 123.5(2) . . ?
C41 N8 H8A 118.2 . . ?
C42 N8 H8A 118.2 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C49 N9 C50 124.1(3) . . ?
C49 N9 H9 118.0 . . ?
C50 N9 H9 118.0 . . ?
N2 C10 C11 110.7(3) . . ?
N2 C10 C8 109.4(3) . . ?
C11 C10 C8 112.4(3) . . ?
N2 C10 H10 108.0 . . ?
C11 C10 H10 108.0 . . ?
C8 C10 H10 108.0 . . ?
C53 N10 C54 122.9(2) . . ?
C53 N10 H10A 118.5 . . ?
C54 N10 H10A 118.5 . . ?
C10 C11 C12 114.4(3) . . ?
C10 C11 H11A 108.7 . . ?
C12 C11 H11A 108.7 . . ?
C10 C11 H11B 108.7 . . ?
C12 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
C60 N11 C62 124.4(2) . . ?
C60 N11 H11 117.8 . . ?
C62 N11 H11 117.8 . . ?
C13 C12 C11 111.4(3) . . ?
C13 C12 H12A 109.4 . . ?
C11 C12 H12A 109.4 . . ?
C13 C12 H12B 109.4 . . ?
C11 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C64 N12 H12C 120.0 . . ?
C64 N12 H12D 120.0 . . ?
H12C N12 H12D 120.0 . . ?
O3 C13 N3 123.2(3) . . ?
O3 C13 C12 120.3(3) . . ?
N3 C13 C12 116.5(3) . . ?
N3 C14 C16 110.7(2) . . ?
N3 C14 C15 107.0(2) . . ?
C16 C14 C15 110.8(3) . . ?
N3 C14 C17 111.2(2) . . ?
C16 C14 C17 109.9(2) . . ?
C15 C14 C17 107.2(2) . . ?
C67 O14 H14 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O4 C17 N4 123.9(3) . . ?
O4 C17 C14 119.4(2) . . ?
N4 C17 C14 116.6(2) . . ?
N4 C18 C19 110.1(2) . . ?
N4 C18 C23 111.4(2) . . ?
C19 C18 C23 110.2(3) . . ?
N4 C18 H18 108.3 . . ?
C19 C18 H18 108.3 . . ?
C23 C18 H18 108.3 . . ?
C20 C19 C18 116.6(3) . . ?
C20 C19 H19A 108.1 . . ?
C18 C19 H19A 108.1 . . ?
C20 C19 H19B 108.1 . . ?
C18 C19 H19B 108.1 . . ?
H19A C19 H19B 107.3 . . ?
C22 C20 C19 112.2(3) . . ?
C22 C20 C21 110.2(4) . . ?
C19 C20 C21 110.2(4) . . ?
C22 C20 H20 108.0 . . ?
C19 C20 H20 108.0 . . ?
C21 C20 H20 108.0 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C18 113.7(2) . . ?
C24 C23 H23A 108.8 . . ?
C18 C23 H23A 108.8 . . ?
C24 C23 H23B 108.8 . . ?
C18 C23 H23B 108.8 . . ?
H23A C23 H23B 107.7 . . ?
C23 C24 C25 116.8(2) . . ?
C23 C24 H24A 108.1 . . ?
C25 C24 H24A 108.1 . . ?
C23 C24 H24B 108.1 . . ?
C25 C24 H24B 108.1 . . ?
H24A C24 H24B 107.3 . . ?
O5 C25 N5 121.8(2) . . ?
O5 C25 C24 122.2(3) . . ?
N5 C25 C24 115.9(2) . . ?
N5 C26 C28 115.1(2) . . ?
N5 C26 C27 108.7(2) . . ?
C28 C26 C27 108.4(2) . . ?
N5 C26 H26 108.1 . . ?
C28 C26 H26 108.1 . . ?
C27 C26 H26 108.1 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O6 C28 N6 123.8(2) . . ?
O6 C28 C26 117.9(2) . . ?
N6 C28 C26 118.0(2) . . ?
N6 C29 C33 111.5(2) . . ?
N6 C29 C31 109.8(2) . . ?
C33 C29 C31 113.8(2) . . ?
N6 C29 H29 107.1 . . ?
C33 C29 H29 107.1 . . ?
C31 C29 H29 107.1 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C30 C31 C29 111.7(3) . . ?
C30 C31 C32 109.4(3) . . ?
C29 C31 C32 111.5(2) . . ?
C30 C31 H31 108.0 . . ?
C29 C31 H31 108.0 . . ?
C32 C31 H31 108.0 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C29 128.0(3) . . ?
C34 C33 H33 116.0 . . ?
C29 C33 H33 116.0 . . ?
C33 C34 C35 120.0(3) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
O7 C35 N7 121.5(3) . . ?
O7 C35 C34 121.7(3) . . ?
N7 C35 C34 116.8(2) . . ?
N7 C36 C37 109.3(2) . . ?
N7 C36 C41 112.6(3) . . ?
C37 C36 C41 111.6(3) . . ?
N7 C36 H36 107.7 . . ?
C37 C36 H36 107.7 . . ?
C41 C36 H36 107.7 . . ?
C38 C37 C36 116.0(3) . . ?
C38 C37 H37A 108.3 . . ?
C36 C37 H37A 108.3 . . ?
C38 C37 H37B 108.3 . . ?
C36 C37 H37B 108.3 . . ?
H37A C37 H37B 107.4 . . ?
C39 C38 C40 110.3(4) . . ?
C39 C38 C37 110.9(4) . . ?
C40 C38 C37 112.2(4) . . ?
C39 C38 H38 107.7 . . ?
C40 C38 H38 107.7 . . ?
C37 C38 H38 107.7 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O8 C41 N8 124.4(3) . . ?
O8 C41 C36 117.3(3) . . ?
N8 C41 C36 118.3(2) . . ?
N8 C42 C43 112.1(3) . . ?
N8 C42 C47 111.3(3) . . ?
C43 C42 C47 110.4(3) . . ?
N8 C42 H42 107.6 . . ?
C43 C42 H42 107.6 . . ?
C47 C42 H42 107.6 . . ?
C44 C43 C42 116.1(3) . . ?
C44 C43 H43A 108.3 . . ?
C42 C43 H43A 108.3 . . ?
C44 C43 H43B 108.3 . . ?
C42 C43 H43B 108.3 . . ?
H43A C43 H43B 107.4 . . ?
C43 C44 C45 111.2(4) . . ?
C43 C44 C46 112.0(4) . . ?
C45 C44 C46 107.0(4) . . ?
C43 C44 H44 108.9 . . ?
C45 C44 H44 108.9 . . ?
C46 C44 H44 108.9 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 C42 115.9(3) . . ?
C48 C47 H47A 108.3 . . ?
C42 C47 H47A 108.3 . . ?
C48 C47 H47B 108.3 . . ?
C42 C47 H47B 108.3 . . ?
H47A C47 H47B 107.4 . . ?
C47 C48 C49 114.1(3) . . ?
C47 C48 H48A 108.7 . . ?
C49 C48 H48A 108.7 . . ?
C47 C48 H48B 108.7 . . ?
C49 C48 H48B 108.7 . . ?
H48A C48 H48B 107.6 . . ?
O9 C49 N9 122.9(3) . . ?
O9 C49 C48 120.7(3) . . ?
N9 C49 C48 116.4(3) . . ?
N9 C50 C51 110.8(3) . . ?
N9 C50 C53 111.4(3) . . ?
C51 C50 C53 109.8(3) . . ?
N9 C50 C52 106.5(3) . . ?
C51 C50 C52 110.5(3) . . ?
C53 C50 C52 107.7(3) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O10 C53 N10 123.5(3) . . ?
O10 C53 C50 119.8(3) . . ?
N10 C53 C50 116.5(2) . . ?
N10 C54 C56 111.3(2) . . ?
N10 C54 C58 109.7(2) . . ?
C56 C54 C58 111.6(2) . . ?
N10 C54 H54 108.0 . . ?
C56 C54 H54 108.0 . . ?
C58 C54 H54 108.0 . . ?
C56 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C56 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C55 C56 C57 110.1(3) . . ?
C55 C56 C54 112.5(3) . . ?
C57 C56 C54 110.3(2) . . ?
C55 C56 H56 107.9 . . ?
C57 C56 H56 107.9 . . ?
C54 C56 H56 107.9 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C59 C58 C54 113.5(3) . . ?
C59 C58 H58A 108.9 . . ?
C54 C58 H58A 108.9 . . ?
C59 C58 H58B 108.9 . . ?
C54 C58 H58B 108.9 . . ?
H58A C58 H58B 107.7 . . ?
C58 C59 C60 113.0(3) . . ?
C58 C59 H59A 109.0 . . ?
C60 C59 H59A 109.0 . . ?
C58 C59 H59B 109.0 . . ?
C60 C59 H59B 109.0 . . ?
H59A C59 H59B 107.8 . . ?
O11 C60 N11 124.1(3) . . ?
O11 C60 C59 121.2(3) . . ?
N11 C60 C59 114.8(3) . . ?
C62 C61 H61A 109.5 . . ?
C62 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C62 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
N11 C62 C61 107.4(2) . . ?
N11 C62 C63 110.0(3) . . ?
C61 C62 C63 110.5(3) . . ?
N11 C62 C64 111.7(2) . . ?
C61 C62 C64 107.1(3) . . ?
C63 C62 C64 110.0(2) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
O12 C64 N12 122.3(3) . . ?
O12 C64 C62 120.7(3) . . ?
N12 C64 C62 116.8(2) . . ?
O14 C67 H67A 109.5 . . ?
O14 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
O14 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 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
C4 N1 C2 O1 5.7(5) . . . . ?
C4 N1 C2 C1 -175.4(3) . . . . ?
C2 N1 C4 C5 62.4(4) . . . . ?
C2 N1 C4 C3 -177.0(3) . . . . ?
C2 N1 C4 C6 -59.4(4) . . . . ?
C10 N2 C6 O2 0.0(5) . . . . ?
C10 N2 C6 C4 -174.6(3) . . . . ?
N1 C4 C6 O2 146.3(3) . . . . ?
C5 C4 C6 O2 24.5(4) . . . . ?
C3 C4 C6 O2 -95.9(3) . . . . ?
N1 C4 C6 N2 -38.9(3) . . . . ?
C5 C4 C6 N2 -160.7(3) . . . . ?
C3 C4 C6 N2 78.9(3) . . . . ?
C6 N2 C10 C11 -123.9(3) . . . . ?
C6 N2 C10 C8 111.6(4) . . . . ?
C9 C8 C10 N2 177.1(4) . . . . ?
C7 C8 C10 N2 -60.0(4) . . . . ?
C9 C8 C10 C11 53.7(5) . . . . ?
C7 C8 C10 C11 176.6(3) . . . . ?
N2 C10 C11 C12 48.0(3) . . . . ?
C8 C10 C11 C12 170.7(3) . . . . ?
C10 C11 C12 C13 65.2(3) . . . . ?
C14 N3 C13 O3 6.1(5) . . . . ?
C14 N3 C13 C12 -174.4(3) . . . . ?
C11 C12 C13 O3 62.0(4) . . . . ?
C11 C12 C13 N3 -117.6(3) . . . . ?
C13 N3 C14 C16 64.5(4) . . . . ?
C13 N3 C14 C15 -174.7(3) . . . . ?
C13 N3 C14 C17 -57.9(4) . . . . ?
C18 N4 C17 O4 2.1(4) . . . . ?
C18 N4 C17 C14 -172.9(2) . . . . ?
N3 C14 C17 O4 139.7(2) . . . . ?
C16 C14 C17 O4 16.8(4) . . . . ?
C15 C14 C17 O4 -103.7(3) . . . . ?
N3 C14 C17 N4 -45.1(3) . . . . ?
C16 C14 C17 N4 -168.0(3) . . . . ?
C15 C14 C17 N4 71.6(3) . . . . ?
C17 N4 C18 C19 118.3(3) . . . . ?
C17 N4 C18 C23 -119.1(3) . . . . ?
N4 C18 C19 C20 -62.2(3) . . . . ?
C23 C18 C19 C20 174.5(3) . . . . ?
C18 C19 C20 C22 -62.8(4) . . . . ?
C18 C19 C20 C21 174.0(3) . . . . ?
N4 C18 C23 C24 49.2(3) . . . . ?
C19 C18 C23 C24 171.7(2) . . . . ?
C18 C23 C24 C25 61.5(4) . . . . ?
C26 N5 C25 O5 12.0(4) . . . . ?
C26 N5 C25 C24 -164.4(2) . . . . ?
C23 C24 C25 O5 54.7(4) . . . . ?
C23 C24 C25 N5 -128.9(3) . . . . ?
C25 N5 C26 C28 -68.8(3) . . . . ?
C25 N5 C26 C27 169.4(2) . . . . ?
C29 N6 C28 O6 3.9(4) . . . . ?
C29 N6 C28 C26 -170.1(2) . . . . ?
N5 C26 C28 O6 155.7(3) . . . . ?
C27 C26 C28 O6 -82.4(3) . . . . ?
N5 C26 C28 N6 -30.0(4) . . . . ?
C27 C26 C28 N6 91.9(3) . . . . ?
C28 N6 C29 C33 -110.1(3) . . . . ?
C28 N6 C29 C31 122.9(3) . . . . ?
N6 C29 C31 C30 -56.4(3) . . . . ?
C33 C29 C31 C30 177.8(3) . . . . ?
N6 C29 C31 C32 -179.2(3) . . . . ?
C33 C29 C31 C32 55.0(3) . . . . ?
N6 C29 C33 C34 5.3(4) . . . . ?
C31 C29 C33 C34 130.2(3) . . . . ?
C29 C33 C34 C35 -177.2(3) . . . . ?
C36 N7 C35 O7 6.0(5) . . . . ?
C36 N7 C35 C34 -171.4(3) . . . . ?
C33 C34 C35 O7 1.7(5) . . . . ?
C33 C34 C35 N7 179.1(3) . . . . ?
C35 N7 C36 C37 164.6(3) . . . . ?
C35 N7 C36 C41 -70.7(4) . . . . ?
N7 C36 C37 C38 -175.1(3) . . . . ?
C41 C36 C37 C38 59.7(4) . . . . ?
C36 C37 C38 C39 -171.1(4) . . . . ?
C36 C37 C38 C40 64.9(5) . . . . ?
C42 N8 C41 O8 -1.6(5) . . . . ?
C42 N8 C41 C36 -178.8(3) . . . . ?
N7 C36 C41 O8 152.7(3) . . . . ?
C37 C36 C41 O8 -83.9(4) . . . . ?
N7 C36 C41 N8 -29.9(4) . . . . ?
C37 C36 C41 N8 93.4(3) . . . . ?
C41 N8 C42 C43 110.0(3) . . . . ?
C41 N8 C42 C47 -125.8(3) . . . . ?
N8 C42 C43 C44 -55.6(4) . . . . ?
C47 C42 C43 C44 179.7(3) . . . . ?
C42 C43 C44 C45 93.3(4) . . . . ?
C42 C43 C44 C46 -147.0(4) . . . . ?
N8 C42 C47 C48 49.5(4) . . . . ?
C43 C42 C47 C48 174.7(3) . . . . ?
C42 C47 C48 C49 60.0(4) . . . . ?
C50 N9 C49 O9 6.6(5) . . . . ?
C50 N9 C49 C48 -173.9(3) . . . . ?
C47 C48 C49 O9 65.2(4) . . . . ?
C47 C48 C49 N9 -114.4(4) . . . . ?
C49 N9 C50 C51 67.7(4) . . . . ?
C49 N9 C50 C53 -54.9(4) . . . . ?
C49 N9 C50 C52 -172.0(3) . . . . ?
C54 N10 C53 O10 3.7(5) . . . . ?
C54 N10 C53 C50 -171.5(3) . . . . ?
N9 C50 C53 O10 143.2(3) . . . . ?
C51 C50 C53 O10 20.0(5) . . . . ?
C52 C50 C53 O10 -100.3(3) . . . . ?
N9 C50 C53 N10 -41.4(4) . . . . ?
C51 C50 C53 N10 -164.6(3) . . . . ?
C52 C50 C53 N10 75.0(4) . . . . ?
C53 N10 C54 C56 108.2(3) . . . . ?
C53 N10 C54 C58 -127.8(3) . . . . ?
N10 C54 C56 C55 -47.4(3) . . . . ?
C58 C54 C56 C55 -170.2(2) . . . . ?
N10 C54 C56 C57 -170.7(2) . . . . ?
C58 C54 C56 C57 66.4(3) . . . . ?
N10 C54 C58 C59 52.8(3) . . . . ?
C56 C54 C58 C59 176.6(2) . . . . ?
C54 C58 C59 C60 61.0(3) . . . . ?
C62 N11 C60 O11 6.7(5) . . . . ?
C62 N11 C60 C59 -172.2(3) . . . . ?
C58 C59 C60 O11 60.7(4) . . . . ?
C58 C59 C60 N11 -120.3(3) . . . . ?
C60 N11 C62 C61 -174.4(3) . . . . ?
C60 N11 C62 C63 65.3(3) . . . . ?
C60 N11 C62 C64 -57.1(4) . . . . ?
N11 C62 C64 O12 142.9(3) . . . . ?
C61 C62 C64 O12 -99.6(4) . . . . ?
C63 C62 C64 O12 20.5(4) . . . . ?
N11 C62 C64 N12 -42.0(4) . . . . ?
C61 C62 C64 N12 75.5(4) . . . . ?
C63 C62 C64 N12 -164.4(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1 O6 0.88 2.01 2.875(3) 168.6 1_655 yes
C1 H1B O6 0.98 2.64 3.480(5) 144.0 1_655 yes
N2 H2 O12 0.88 2.07 2.870(3) 150.6 1_654 yes
N3 H3 O1 0.88 2.05 2.911(3) 164.8 . yes
N4 H4 O2 0.88 2.04 2.902(3) 166.6 . yes
N5 H5 O3 0.88 1.93 2.807(3) 175.2 . yes
C5 H5A O1 0.98 2.43 3.045(4) 120.0 . yes
N6 H6 O4 0.88 2.03 2.872(3) 159.7 . yes
N7 H7 O14 0.88 2.07 2.941(4) 172.8 . yes
N9 H9 O7 0.88 2.01 2.881(3) 168.4 . yes
N10 H10A O8 0.88 2.05 2.875(3) 156.4 . yes
N11 H11 O9 0.88 2.04 2.918(3) 172.3 . yes
N12 H12C O6 0.88 2.12 2.993(3) 170.7 1_556 yes
N12 H12D O10 0.88 1.99 2.850(3) 165.7 . yes
C12 H12B O1 0.99 2.46 3.353(5) 149.1 . yes
O14 H14 O5 0.84 1.87 2.671(3) 157.8 . yes
C16 H16A O3 0.98 2.57 3.138(4) 117.1 . yes
C24 H24A O3 0.99 2.63 3.483(4) 144.9 . yes
C51 H51A O9 0.98 2.65 3.178(5) 114.4 . yes
C59 H59A O9 0.99 2.53 3.416(4) 149.3 . yes
C63 H63A O11 0.98 2.60 3.167(4) 116.9 . yes

_refine_diff_density_max         0.442
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.039


_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.363 0.217 -0.267 596.5 79.9 ?
2 -0.312 0.717 0.267 596.5 79.9 ?


####################################################################### 
# 
# 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_P3
_database_code_depnum_ccdc_archive 'CCDC 2226523'
loop_
_audit_author_name
_audit_author_address
'Sachin A. Nalawade'
;Indian Institute of Science Education and Research, Pune, Maharashtra, India  
India
;
_audit_update_record             
;
2024-01-10 deposited with the CCDC.	2024-01-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C45 H72 N8 O8'
_chemical_formula_sum            'C45 H72 N8 O8'
_chemical_formula_weight         853.10

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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                   17.73(10)
_cell_length_b                   10.52(6)
_cell_length_c                   28.85(16)
_cell_angle_alpha                90
_cell_angle_beta                 99.42(8)
_cell_angle_gamma                90
_cell_volume                     5309(50)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    22799
_cell_measurement_theta_min      1.987
_cell_measurement_theta_max      28.333

_exptl_crystal_description       needle
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.067
_exptl_crystal_F_000             1848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    0.074
_shelx_estimated_absorpt_T_min   0.992
_shelx_estimated_absorpt_T_max   0.995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.992
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_process_details   SADABS,2008
_exptl_absorpt_special_details   multi-scan
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  microfocus
_diffrn_measurement_method       APEXIII
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            66655
_diffrn_reflns_av_unetI/netI     0.2435
_diffrn_reflns_av_R_equivalents  0.1393
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         1.987
_diffrn_reflns_theta_max         28.333
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             22799
_reflns_number_gt                11295
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.904
_reflns_Friedel_fraction_max     0.976
_reflns_Friedel_fraction_full    0.994

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1405P)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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0125(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.2(18)
_chemical_absolute_configuration (7R,15S,E,E)
_refine_ls_number_reflns         22799
_refine_ls_number_parameters     1109
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.2139
_refine_ls_R_factor_gt           0.1070
_refine_ls_wR_factor_ref         0.2902
_refine_ls_wR_factor_gt          0.2415
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.028
_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
C1 C 0.3126(4) 0.9638(8) 0.9456(3) 0.0299(19) Uani 1 1 d . . . . .
N1 N 0.3506(4) 0.8901(6) 0.9807(2) 0.0337(17) Uani 1 1 d . . . . .
H1A H 0.3313 0.8773 1.0065 0.040 Uiso 1 1 calc R U . . .
H1B H 0.3946 0.8552 0.9775 0.040 Uiso 1 1 calc R U . . .
O1 O 0.2517(3) 1.0152(5) 0.94737(18) 0.0362(14) Uani 1 1 d . . . . .
C2 C 0.3576(4) 0.9932(8) 0.9045(3) 0.034(2) Uani 1 1 d . . . . .
N2 N 0.3862(4) 0.8701(6) 0.8860(2) 0.0312(16) Uani 1 1 d . . . . .
H2 H 0.4343 0.8651 0.8822 0.037 Uiso 1 1 calc R U . . .
O2 O 0.2735(3) 0.7661(5) 0.88199(18) 0.0352(14) Uani 1 1 d . . . . .
C3 C 0.4260(5) 1.0760(8) 0.9225(3) 0.042(2) Uani 1 1 d . . . . .
H3A H 0.4607 1.0298 0.9467 0.063 Uiso 1 1 calc R U . . .
H3B H 0.4086 1.1540 0.9360 0.063 Uiso 1 1 calc R U . . .
H3C H 0.4528 1.0978 0.8965 0.063 Uiso 1 1 calc R U . . .
N3 N 0.5225(3) 0.6402(6) 0.9250(2) 0.0280(15) Uani 1 1 d . . . . .
H3 H 0.5500 0.6065 0.9054 0.034 Uiso 1 1 calc R U . . .
O3 O 0.5119(3) 0.8057(5) 0.97487(18) 0.0322(13) Uani 1 1 d . . . . .
C4 C 0.3059(5) 1.0616(9) 0.8658(3) 0.049(3) Uani 1 1 d . . . . .
H4A H 0.3336 1.0779 0.8396 0.074 Uiso 1 1 calc R U . . .
H4B H 0.2896 1.1425 0.8777 0.074 Uiso 1 1 calc R U . . .
H4C H 0.2609 1.0089 0.8548 0.074 Uiso 1 1 calc R U . . .
N4 N 0.6385(4) 0.7762(7) 0.8906(2) 0.0382(18) Uani 1 1 d . . . . .
H4 H 0.6782 0.7291 0.8871 0.046 Uiso 1 1 calc R U . . .
O4 O 0.5316(3) 0.8734(6) 0.85345(18) 0.0401(15) Uani 1 1 d . . . . .
C5 C 0.3411(4) 0.7693(9) 0.8754(3) 0.034(2) Uani 1 1 d . . . . .
N5 N 0.6718(3) 0.8139(6) 0.6329(2) 0.0268(15) Uani 1 1 d . . . . .
H5 H 0.6743 0.7304 0.6335 0.032 Uiso 1 1 calc R U . . .
O5 O 0.7373(3) 0.9982(5) 0.63381(18) 0.0325(13) Uani 1 1 d . . . . .
C6 C 0.3770(5) 0.6567(7) 0.8537(3) 0.032(2) Uani 1 1 d . . . . .
H6A H 0.4238 0.6867 0.8424 0.038 Uiso 1 1 calc R U . . .
H6B H 0.3409 0.6274 0.8260 0.038 Uiso 1 1 calc R U . . .
N6 N 0.8152(3) 0.6859(6) 0.6550(2) 0.0255(14) Uani 1 1 d . . . . .
H6 H 0.8199 0.6130 0.6408 0.031 Uiso 1 1 calc R U . . .
O6 O 0.8031(3) 0.7839(5) 0.72346(17) 0.0312(13) Uani 1 1 d . . . . .
C7 C 0.3991(4) 0.5393(8) 0.8873(3) 0.034(2) Uani 1 1 d . . . . .
N7 N 0.7076(3) 0.4030(6) 0.6734(2) 0.0297(15) Uani 1 1 d . . . . .
H7 H 0.7329 0.3315 0.6796 0.036 Uiso 1 1 calc R U . . .
O7 O 0.6540(3) 0.5375(5) 0.61486(19) 0.0351(13) Uani 1 1 d . . . . .
C8 C 0.3270(4) 0.4799(9) 0.9016(3) 0.038(2) Uani 1 1 d . . . . .
H8A H 0.3413 0.4047 0.9212 0.057 Uiso 1 1 calc R U . . .
H8B H 0.2915 0.4549 0.8734 0.057 Uiso 1 1 calc R U . . .
H8C H 0.3022 0.5421 0.9194 0.057 Uiso 1 1 calc R U . . .
N8 N 0.7734(3) 0.2662(6) 0.6088(2) 0.0338(16) Uani 1 1 d . . . . .
H8 H 0.7732 0.1830 0.6119 0.041 Uiso 1 1 calc R U . . .
O8 O 0.8461(3) 0.4469(5) 0.61351(19) 0.0385(14) Uani 1 1 d . . . . .
C9 C 0.4366(5) 0.4402(9) 0.8586(3) 0.049(2) Uani 1 1 d . . . . .
H9C H 0.4761 0.4816 0.8438 0.073 Uiso 1 1 calc R U . . .
H9D H 0.3976 0.4037 0.8342 0.073 Uiso 1 1 calc R U . . .
H9E H 0.4598 0.3725 0.8795 0.073 Uiso 1 1 calc R U . . .
N9 N -0.1562(4) 0.5004(6) 0.9778(2) 0.0351(17) Uani 1 1 d . . . . .
H9A H -0.1793 0.5162 1.0019 0.042 Uiso 1 1 calc R U . . .
H9B H -0.1109 0.5335 0.9767 0.042 Uiso 1 1 calc R U . . .
O9 O -0.2536(3) 0.3775(5) 0.94295(18) 0.0354(14) Uani 1 1 d . . . . .
C10 C 0.4529(4) 0.5749(8) 0.9320(3) 0.0272(18) Uani 1 1 d . . . . .
H10A H 0.4249 0.6300 0.9512 0.033 Uiso 1 1 calc R U . . .
H10B H 0.4673 0.4964 0.9503 0.033 Uiso 1 1 calc R U . . .
N10 N -0.1152(3) 0.5193(6) 0.8850(2) 0.0324(9) Uani 1 1 d . . . . .
H10 H -0.0666 0.5237 0.8822 0.039 Uiso 1 1 calc R U . . .
O10 O -0.2282(3) 0.6276(5) 0.87638(18) 0.0320(13) Uani 1 1 d . . . . .
C11 C 0.5475(4) 0.7503(8) 0.9471(3) 0.0288(19) Uani 1 1 d . . . . .
N11 N 0.0215(3) 0.7526(7) 0.9278(2) 0.0331(17) Uani 1 1 d . . . . .
H11 H 0.0514 0.7871 0.9097 0.040 Uiso 1 1 calc R U . . .
O11 O 0.0056(3) 0.5898(5) 0.97674(18) 0.0352(13) Uani 1 1 d . . . . .
C12 C 0.6244(4) 0.8033(8) 0.9392(3) 0.032(2) Uani 1 1 d . . . . .
N12 N 0.1403(3) 0.6183(7) 0.8982(2) 0.0325(17) Uani 1 1 d . . . . .
H12 H 0.1813 0.6627 0.8952 0.039 Uiso 1 1 calc R U . . .
O12 O 0.0336(3) 0.5204(6) 0.85933(18) 0.0408(15) Uani 1 1 d . . . . .
C13 C 0.6854(4) 0.7222(8) 0.9727(3) 0.033(2) Uani 1 1 d . . . . .
H13A H 0.6802 0.6324 0.9637 0.049 Uiso 1 1 calc R U . . .
H13B H 0.6771 0.7322 1.0052 0.049 Uiso 1 1 calc R U . . .
H13C H 0.7369 0.7517 0.9699 0.049 Uiso 1 1 calc R U . . .
N13 N 0.1472(3) 0.6085(6) 0.6383(2) 0.0252(14) Uani 1 1 d . . . . .
H13 H 0.1534 0.5258 0.6414 0.030 Uiso 1 1 calc R U . . .
O13 O 0.2064(3) 0.7947(5) 0.6313(2) 0.0450(15) Uani 1 1 d . . . . .
C14 C 0.6330(4) 0.9411(9) 0.9515(3) 0.042(2) Uani 1 1 d . . . . .
H14A H 0.6848 0.9691 0.9487 0.062 Uiso 1 1 calc R U . . .
H14B H 0.6242 0.9539 0.9838 0.062 Uiso 1 1 calc R U . . .
H14C H 0.5956 0.9906 0.9300 0.062 Uiso 1 1 calc R U . . .
N14 N 0.2893(4) 0.4887(7) 0.6540(2) 0.0415(18) Uani 1 1 d . . . . .
H14 H 0.2922 0.4131 0.6414 0.050 Uiso 1 1 calc R U . . .
O14 O 0.2894(3) 0.5999(7) 0.7230(2) 0.0594(18) Uani 1 1 d . . . . .
C15 C 0.5937(4) 0.8201(9) 0.8521(3) 0.035(2) Uani 1 1 d . . . . .
N15 N 0.1874(4) 0.2097(7) 0.6924(2) 0.046(2) Uani 1 1 d . . . . .
H15 H 0.2121 0.1373 0.6977 0.056 Uiso 1 1 calc R U . . .
O15 O 0.1208(3) 0.3361(5) 0.63636(18) 0.0375(13) Uani 1 1 d . . . . .
C16 C 0.6249(4) 0.8057(8) 0.8075(3) 0.032(2) Uani 1 1 d . . . . .
H16A H 0.6738 0.7681 0.8083 0.038 Uiso 1 1 calc R U . . .
N16 N 0.2336(4) 0.0617(7) 0.6214(3) 0.0450(19) Uani 1 1 d . . . . .
H16 H 0.2330 -0.0213 0.6251 0.054 Uiso 1 1 calc R U . . .
O16 O 0.3093(3) 0.2362(6) 0.6207(2) 0.0480(16) Uani 1 1 d . . . . .
C17 C 0.5853(4) 0.8447(8) 0.7659(3) 0.034(2) Uani 1 1 d . . . . .
H17 H 0.5360 0.8802 0.7655 0.040 Uiso 1 1 calc R U . . .
C18 C 0.6146(5) 0.8351(8) 0.7212(3) 0.038(2) Uani 1 1 d . . . . .
H18 H 0.6638 0.7996 0.7210 0.045 Uiso 1 1 calc R U . . .
C19 C 0.5725(4) 0.8763(8) 0.6800(3) 0.036(2) Uani 1 1 d . . . . .
H19 H 0.5232 0.9099 0.6814 0.043 Uiso 1 1 calc R U . . .
C20 C 0.5976(4) 0.8731(7) 0.6325(2) 0.0240(17) Uani 1 1 d . . . . .
H20A H 0.6015 0.9630 0.6219 0.029 Uiso 1 1 calc R U . . .
C21 C 0.5374(4) 0.8053(8) 0.5959(3) 0.033(2) Uani 1 1 d . . . . .
H21A H 0.5382 0.7134 0.6034 0.040 Uiso 1 1 calc R U . . .
H21B H 0.4862 0.8382 0.5990 0.040 Uiso 1 1 calc R U . . .
C22 C 0.5494(4) 0.8216(7) 0.5449(3) 0.0270(18) Uani 1 1 d . . . . .
C23 C 0.5241(4) 0.9313(8) 0.5196(3) 0.0294(19) Uani 1 1 d . . . . .
H23 H 0.4990 0.9964 0.5341 0.035 Uiso 1 1 calc R U . . .
C24 C 0.5356(4) 0.9453(9) 0.4739(3) 0.042(2) Uani 1 1 d . . . . .
H24 H 0.5164 1.0183 0.4565 0.051 Uiso 1 1 calc R U . . .
C25 C 0.5756(4) 0.8521(9) 0.4529(3) 0.039(2) Uani 1 1 d . . . . .
H25 H 0.5850 0.8628 0.4217 0.047 Uiso 1 1 calc R U . . .
C26 C 0.6009(5) 0.7451(8) 0.4783(3) 0.037(2) Uani 1 1 d . . . . .
H26 H 0.6277 0.6809 0.4644 0.045 Uiso 1 1 calc R U . . .
C27 C 0.5875(4) 0.7309(8) 0.5241(3) 0.035(2) Uani 1 1 d . . . . .
H27 H 0.6051 0.6566 0.5412 0.042 Uiso 1 1 calc R U . . .
C28 C 0.7365(4) 0.8790(8) 0.6325(3) 0.0324(9) Uani 1 1 d . . . . .
C29 C 0.8072(4) 0.8042(7) 0.6266(3) 0.0295(19) Uani 1 1 d . . . . .
C30 C 0.7977(4) 0.7652(8) 0.5741(3) 0.0310(19) Uani 1 1 d . . . . .
H30A H 0.7566 0.7023 0.5672 0.046 Uiso 1 1 calc R U . . .
H30B H 0.8456 0.7283 0.5675 0.046 Uiso 1 1 calc R U . . .
H30C H 0.7849 0.8403 0.5543 0.046 Uiso 1 1 calc R U . . .
C31 C 0.8797(4) 0.8857(7) 0.6394(3) 0.0331(19) Uani 1 1 d . . . . .
H31A H 0.8759 0.9609 0.6192 0.050 Uiso 1 1 calc R U . . .
H31B H 0.9246 0.8356 0.6350 0.050 Uiso 1 1 calc R U . . .
H31C H 0.8847 0.9124 0.6723 0.050 Uiso 1 1 calc R U . . .
C32 C 0.8157(4) 0.6862(8) 0.7021(3) 0.0299(19) Uani 1 1 d . . . . .
C33 C 0.8337(4) 0.5594(7) 0.7267(3) 0.0277(18) Uani 1 1 d . . . . .
H33A H 0.8789 0.5694 0.7515 0.033 Uiso 1 1 calc R U . . .
H33B H 0.8467 0.4965 0.7037 0.033 Uiso 1 1 calc R U . . .
C34 C 0.7665(4) 0.5090(8) 0.7487(3) 0.0308(18) Uani 1 1 d . . . . .
H34A H 0.7541 0.5729 0.7715 0.037 Uiso 1 1 calc R U . . .
H34B H 0.7835 0.4310 0.7666 0.037 Uiso 1 1 calc R U . . .
C35 C 0.6904(4) 0.4770(8) 0.7135(3) 0.035(2) Uani 1 1 d . . . . .
H35 H 0.6659 0.5587 0.7014 0.041 Uiso 1 1 calc R U . . .
C36 C 0.6355(4) 0.4062(9) 0.7388(3) 0.043(2) Uani 1 1 d . . . . .
H36A H 0.6245 0.4598 0.7651 0.051 Uiso 1 1 calc R U . . .
H36B H 0.6612 0.3282 0.7526 0.051 Uiso 1 1 calc R U . . .
C37 C 0.5599(6) 0.3681(11) 0.7092(4) 0.068(3) Uani 1 1 d . . . . .
H37 H 0.5707 0.3290 0.6794 0.081 Uiso 1 1 calc R U . . .
C38 C 0.5214(7) 0.2674(12) 0.7362(5) 0.092(4) Uani 1 1 d . U . . .
H38A H 0.5562 0.1953 0.7440 0.138 Uiso 1 1 calc R U . . .
H38B H 0.4742 0.2378 0.7166 0.138 Uiso 1 1 calc R U . . .
H38C H 0.5092 0.3048 0.7652 0.138 Uiso 1 1 calc R U . . .
C39 C 0.5102(6) 0.4778(15) 0.6973(5) 0.095(5) Uani 1 1 d . . . . .
H39A H 0.5026 0.5215 0.7262 0.143 Uiso 1 1 calc R U . . .
H39B H 0.4607 0.4493 0.6803 0.143 Uiso 1 1 calc R U . . .
H39C H 0.5339 0.5362 0.6775 0.143 Uiso 1 1 calc R U . . .
C40 C 0.6878(4) 0.4355(7) 0.6280(3) 0.0271(18) Uani 1 1 d . . . . .
C41 C 0.7017(4) 0.3342(7) 0.5919(3) 0.0311(19) Uani 1 1 d . . . . .
C42 C 0.6367(5) 0.2337(8) 0.5883(3) 0.040(2) Uani 1 1 d . . . . .
H42A H 0.6435 0.1705 0.5644 0.059 Uiso 1 1 calc R U . . .
H42B H 0.5871 0.2759 0.5795 0.059 Uiso 1 1 calc R U . . .
H42C H 0.6385 0.1914 0.6187 0.059 Uiso 1 1 calc R U . . .
C43 C 0.7010(5) 0.3932(9) 0.5420(3) 0.048(2) Uani 1 1 d . . . . .
H43A H 0.7427 0.4550 0.5433 0.072 Uiso 1 1 calc R U . . .
H43B H 0.6520 0.4359 0.5317 0.072 Uiso 1 1 calc R U . . .
H43C H 0.7079 0.3257 0.5197 0.072 Uiso 1 1 calc R U . . .
C44 C 0.8391(4) 0.3305(8) 0.6194(3) 0.0304(19) Uani 1 1 d . . . . .
C45 C 0.9103(4) 0.2567(8) 0.6414(3) 0.041(2) Uani 1 1 d . . . . .
H45A H 0.8968 0.1674 0.6451 0.061 Uiso 1 1 calc R U . . .
H45B H 0.9305 0.2930 0.6722 0.061 Uiso 1 1 calc R U . . .
H45C H 0.9492 0.2624 0.6209 0.061 Uiso 1 1 calc R U . . .
C46 C -0.1897(4) 0.4264(8) 0.9429(3) 0.0301(19) Uani 1 1 d . . . . .
C47 C -0.1438(4) 0.4002(7) 0.9033(3) 0.0306(19) Uani 1 1 d . . . . .
C48 C -0.0737(4) 0.3186(8) 0.9226(3) 0.0302(19) Uani 1 1 d . . . . .
H48A H -0.0397 0.3667 0.9465 0.045 Uiso 1 1 calc R U . . .
H48B H -0.0461 0.2963 0.8969 0.045 Uiso 1 1 calc R U . . .
H48C H -0.0904 0.2408 0.9365 0.045 Uiso 1 1 calc R U . . .
C49 C -0.1942(5) 0.3248(8) 0.8626(3) 0.036(2) Uani 1 1 d . . . . .
H49A H -0.2144 0.2480 0.8754 0.054 Uiso 1 1 calc R U . . .
H49B H -0.1629 0.3007 0.8389 0.054 Uiso 1 1 calc R U . . .
H49C H -0.2367 0.3785 0.8480 0.054 Uiso 1 1 calc R U . . .
C50 C -0.1605(4) 0.6225(8) 0.8722(3) 0.0306(19) Uani 1 1 d . . . . .
C51 C -0.1194(4) 0.7286(8) 0.8515(3) 0.0309(19) Uani 1 1 d . . . . .
H51A H -0.1507 0.7547 0.8214 0.037 Uiso 1 1 calc R U . . .
H51B H -0.0706 0.6946 0.8443 0.037 Uiso 1 1 calc R U . . .
C52 C -0.1011(4) 0.8513(8) 0.8833(3) 0.0322(19) Uani 1 1 d . . . . .
C53 C -0.1733(5) 0.9134(8) 0.8943(3) 0.043(2) Uani 1 1 d . . . . .
H53A H -0.2107 0.9208 0.8654 0.065 Uiso 1 1 calc R U . . .
H53B H -0.1611 0.9982 0.9074 0.065 Uiso 1 1 calc R U . . .
H53C H -0.1948 0.8614 0.9171 0.065 Uiso 1 1 calc R U . . .
C54 C -0.0602(4) 0.9450(8) 0.8554(3) 0.036(2) Uani 1 1 d . . . . .
H54A H -0.0896 0.9550 0.8238 0.054 Uiso 1 1 calc R U . . .
H54B H -0.0091 0.9125 0.8532 0.054 Uiso 1 1 calc R U . . .
H54C H -0.0556 1.0275 0.8714 0.054 Uiso 1 1 calc R U . . .
C55 C -0.0506(4) 0.8157(8) 0.9313(3) 0.034(2) Uani 1 1 d . . . . .
H55A H -0.0392 0.8944 0.9500 0.041 Uiso 1 1 calc R U . . .
H55B H -0.0807 0.7595 0.9489 0.041 Uiso 1 1 calc R U . . .
C56 C 0.0448(4) 0.6429(9) 0.9509(3) 0.035(2) Uani 1 1 d . . . . .
C57 C 0.1245(4) 0.5927(8) 0.9455(3) 0.037(2) Uani 1 1 d . . . . .
C58 C 0.1337(5) 0.4533(9) 0.9568(3) 0.041(2) Uani 1 1 d . . . . .
H58A H 0.0968 0.4044 0.9347 0.061 Uiso 1 1 calc R U . . .
H58B H 0.1247 0.4381 0.9889 0.061 Uiso 1 1 calc R U . . .
H58C H 0.1857 0.4265 0.9540 0.061 Uiso 1 1 calc R U . . .
C59 C 0.1835(4) 0.6728(8) 0.9804(3) 0.035(2) Uani 1 1 d . . . . .
H59A H 0.2353 0.6406 0.9799 0.052 Uiso 1 1 calc R U . . .
H59B H 0.1715 0.6655 1.0122 0.052 Uiso 1 1 calc R U . . .
H59C H 0.1806 0.7621 0.9707 0.052 Uiso 1 1 calc R U . . .
C60 C 0.0947(4) 0.5767(8) 0.8585(3) 0.0324(9) Uani 1 1 d . . . . .
C61 C 0.1219(5) 0.6084(9) 0.8143(3) 0.040(2) Uani 1 1 d . . . . .
H61 H 0.1741 0.6298 0.8150 0.049 Uiso 1 1 calc R U . . .
C62 C 0.0744(5) 0.6075(9) 0.7733(3) 0.044(2) Uani 1 1 d . . . . .
H62 H 0.0223 0.5879 0.7742 0.053 Uiso 1 1 calc R U . . .
C63 C 0.0952(4) 0.6340(9) 0.7267(3) 0.039(2) Uani 1 1 d . . . . .
H63 H 0.1478 0.6466 0.7253 0.047 Uiso 1 1 calc R U . . .
C64 C 0.0465(5) 0.6416(8) 0.6867(3) 0.036(2) Uani 1 1 d . . . . .
H64 H -0.0066 0.6346 0.6878 0.043 Uiso 1 1 calc R U . . .
C65 C 0.0712(4) 0.6609(8) 0.6395(3) 0.0315(19) Uani 1 1 d . . . . .
H65 H 0.0730 0.7544 0.6334 0.038 Uiso 1 1 calc R U . . .
C66 C 0.0127(4) 0.6009(8) 0.6001(3) 0.037(2) Uani 1 1 d . . . . .
H66A H 0.0049 0.5108 0.6080 0.044 Uiso 1 1 calc R U . . .
H66B H -0.0368 0.6454 0.5985 0.044 Uiso 1 1 calc R U . . .
C67 C 0.0383(5) 0.6079(9) 0.5522(3) 0.040(2) Uani 1 1 d . . . . .
C68 C 0.0430(5) 0.4922(9) 0.5272(3) 0.045(2) Uani 1 1 d . . . . .
H68 H 0.0247 0.4160 0.5391 0.054 Uiso 1 1 calc R U . . .
C69 C 0.0739(6) 0.4875(10) 0.4856(3) 0.052(3) Uani 1 1 d . . . . .
H69 H 0.0767 0.4102 0.4689 0.062 Uiso 1 1 calc R U . . .
C70 C 0.0998(6) 0.6000(10) 0.4700(3) 0.054(3) Uani 1 1 d . . . . .
H70 H 0.1213 0.5992 0.4420 0.065 Uiso 1 1 calc R U . . .
C71 C 0.0962(6) 0.7130(10) 0.4928(3) 0.064(3) Uani 1 1 d . . . . .
H71 H 0.1163 0.7885 0.4814 0.076 Uiso 1 1 calc R U . . .
C72 C 0.0619(6) 0.7150(10) 0.5337(3) 0.059(3) Uani 1 1 d . . . . .
H72 H 0.0555 0.7940 0.5485 0.071 Uiso 1 1 calc R U . . .
C73 C 0.2064(5) 0.6778(8) 0.6331(3) 0.0338(19) Uani 1 1 d . . . . .
C74 C 0.2757(5) 0.5990(8) 0.6217(3) 0.041(2) Uani 1 1 d . . . . .
C75 C 0.2577(5) 0.5493(10) 0.5720(3) 0.050(3) Uani 1 1 d . . . . .
H75A H 0.2997 0.4952 0.5655 0.075 Uiso 1 1 calc R U . . .
H75B H 0.2513 0.6209 0.5500 0.075 Uiso 1 1 calc R U . . .
H75C H 0.2104 0.4995 0.5683 0.075 Uiso 1 1 calc R U . . .
C76 C 0.3469(4) 0.6804(8) 0.6276(3) 0.0324(9) Uani 1 1 d . . . . .
H76A H 0.3536 0.7223 0.6584 0.049 Uiso 1 1 calc R U . . .
H76B H 0.3417 0.7448 0.6028 0.049 Uiso 1 1 calc R U . . .
H76C H 0.3914 0.6268 0.6256 0.049 Uiso 1 1 calc R U . . .
C77 C 0.2976(4) 0.4955(9) 0.7018(3) 0.043(2) Uani 1 1 d . . . . .
C78 C 0.3175(5) 0.3751(9) 0.7289(3) 0.047(2) Uani 1 1 d . . . . .
H78A H 0.3227 0.3056 0.7065 0.056 Uiso 1 1 calc R U . . .
H78B H 0.3678 0.3862 0.7492 0.056 Uiso 1 1 calc R U . . .
C79 C 0.2602(5) 0.3362(11) 0.7590(3) 0.054(3) Uani 1 1 d . . . . .
H79A H 0.2525 0.4086 0.7796 0.065 Uiso 1 1 calc R U . . .
H79B H 0.2823 0.2655 0.7795 0.065 Uiso 1 1 calc R U . . .
C80 C 0.1814(5) 0.2937(9) 0.7329(3) 0.047(2) Uani 1 1 d . . . . .
H80 H 0.1518 0.3712 0.7209 0.057 Uiso 1 1 calc R U . . .
C81 C 0.1368(6) 0.2230(12) 0.7671(4) 0.068(3) Uani 1 1 d . . . . .
H81A H 0.1651 0.1442 0.7776 0.081 Uiso 1 1 calc R U . . .
H81B H 0.1373 0.2771 0.7953 0.081 Uiso 1 1 calc R U . . .
C82 C 0.0559(6) 0.1876(14) 0.7492(4) 0.084(4) Uani 1 1 d . . . . .
H82 H 0.0466 0.2089 0.7150 0.101 Uiso 1 1 calc R U . . .
C83 C -0.0033(10) 0.252(2) 0.7696(6) 0.150(7) Uani 1 1 d . U . . .
H83A H -0.0179 0.3305 0.7523 0.225 Uiso 1 1 calc R U . . .
H83B H 0.0161 0.2721 0.8026 0.225 Uiso 1 1 calc R U . . .
H83C H -0.0480 0.1962 0.7678 0.225 Uiso 1 1 calc R U . . .
C84 C 0.0423(10) 0.0319(19) 0.7529(7) 0.158(8) Uani 1 1 d . . . . .
H84A H 0.0522 0.0059 0.7859 0.236 Uiso 1 1 calc R U . . .
H84B H 0.0772 -0.0132 0.7356 0.236 Uiso 1 1 calc R U . . .
H84C H -0.0107 0.0113 0.7393 0.236 Uiso 1 1 calc R U . . .
C85 C 0.1562(4) 0.2394(8) 0.6474(3) 0.036(2) Uani 1 1 d . . . . .
C86 C 0.1605(5) 0.1308(8) 0.6112(3) 0.044(2) Uani 1 1 d . . . . .
C87 C 0.0978(5) 0.0390(9) 0.6150(4) 0.058(3) Uani 1 1 d . . . . .
H87A H 0.0946 -0.0237 0.5896 0.087 Uiso 1 1 calc R U . . .
H87B H 0.0492 0.0848 0.6125 0.087 Uiso 1 1 calc R U . . .
H87C H 0.1084 -0.0046 0.6454 0.087 Uiso 1 1 calc R U . . .
C88 C 0.1485(6) 0.1879(11) 0.5606(3) 0.064(3) Uani 1 1 d . . . . .
H88A H 0.1859 0.2558 0.5591 0.095 Uiso 1 1 calc R U . . .
H88B H 0.0967 0.2227 0.5530 0.095 Uiso 1 1 calc R U . . .
H88C H 0.1554 0.1211 0.5380 0.095 Uiso 1 1 calc R U . . .
C89 C 0.3016(5) 0.1224(8) 0.6252(3) 0.042(2) Uani 1 1 d . . . . .
C90 C 0.3710(5) 0.0347(10) 0.6336(4) 0.060(3) Uani 1 1 d . . . . .
H90A H 0.3849 0.0097 0.6034 0.090 Uiso 1 1 calc R U . . .
H90B H 0.3587 -0.0413 0.6505 0.090 Uiso 1 1 calc R U . . .
H90C H 0.4141 0.0794 0.6523 0.090 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
C1 O1 1.216(10) . ?
C1 N1 1.362(11) . ?
C1 C2 1.567(12) . ?
N1 H1A 0.8800 . ?
N1 H1B 0.8800 . ?
C2 C4 1.506(13) . ?
C2 C3 1.514(13) . ?
C2 N2 1.519(12) . ?
N2 C5 1.332(12) . ?
N2 H2 0.8800 . ?
O2 C5 1.246(11) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
N3 C11 1.361(12) . ?
N3 C10 1.456(11) . ?
N3 H3 0.8800 . ?
O3 C11 1.244(9) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
N4 C15 1.336(11) . ?
N4 C12 1.491(12) . ?
N4 H4 0.8800 . ?
O4 C15 1.242(10) . ?
C5 C6 1.527(12) . ?
N5 C28 1.338(11) . ?
N5 C20 1.453(11) . ?
N5 H5 0.8800 . ?
O5 C28 1.254(12) . ?
C6 C7 1.578(13) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
N6 C32 1.357(12) . ?
N6 C29 1.485(12) . ?
N6 H6 0.8800 . ?
O6 C32 1.238(10) . ?
C7 C10 1.521(12) . ?
C7 C8 1.539(12) . ?
C7 C9 1.548(13) . ?
N7 C40 1.345(12) . ?
N7 C35 1.465(11) . ?
N7 H7 0.8800 . ?
O7 C40 1.257(10) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
N8 C44 1.338(11) . ?
N8 C41 1.471(11) . ?
N8 H8 0.8800 . ?
O8 C44 1.244(11) . ?
C9 H9C 0.9800 . ?
C9 H9D 0.9800 . ?
C9 H9E 0.9800 . ?
N9 C46 1.332(11) . ?
N9 H9A 0.8800 . ?
N9 H9B 0.8800 . ?
O9 C46 1.246(10) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
N10 C50 1.365(11) . ?
N10 C47 1.480(12) . ?
N10 H10 0.8800 . ?
O10 C50 1.226(11) . ?
C11 C12 1.524(13) . ?
N11 C56 1.363(12) . ?
N11 C55 1.458(12) . ?
N11 H11 0.8800 . ?
O11 C56 1.232(10) . ?
C12 C14 1.494(15) . ?
C12 C13 1.578(12) . ?
N12 C60 1.361(11) . ?
N12 C57 1.463(13) . ?
N12 H12 0.8800 . ?
O12 C60 1.237(10) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
N13 C73 1.308(11) . ?
N13 C65 1.461(11) . ?
N13 H13 0.8800 . ?
O13 C73 1.231(11) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
N14 C77 1.364(14) . ?
N14 C74 1.483(12) . ?
N14 H14 0.8800 . ?
O14 C77 1.277(12) . ?
C15 C16 1.490(12) . ?
N15 C85 1.362(12) . ?
N15 C80 1.482(13) . ?
N15 H15 0.8800 . ?
O15 C85 1.209(10) . ?
C16 C17 1.349(12) . ?
C16 H16A 0.9500 . ?
N16 C89 1.353(12) . ?
N16 C86 1.472(12) . ?
N16 H16 0.8800 . ?
O16 C89 1.214(11) . ?
C17 C18 1.470(13) . ?
C17 H17 0.9500 . ?
C18 C19 1.367(12) . ?
C18 H18 0.9500 . ?
C19 C20 1.511(13) . ?
C19 H19 0.9500 . ?
C20 C21 1.547(12) . ?
C20 H20A 1.0000 . ?
C21 C22 1.532(13) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C27 1.363(12) . ?
C22 C23 1.400(12) . ?
C23 C24 1.373(13) . ?
C23 H23 0.9500 . ?
C24 C25 1.405(13) . ?
C24 H24 0.9500 . ?
C25 C26 1.378(13) . ?
C25 H25 0.9500 . ?
C26 C27 1.389(13) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.514(12) . ?
C29 C31 1.538(12) . ?
C29 C30 1.551(13) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.521(13) . ?
C33 C34 1.534(12) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.587(12) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.506(12) . ?
C35 H35 1.0000 . ?
C36 C37 1.520(15) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C39 1.458(18) . ?
C37 C38 1.540(16) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.537(12) . ?
C41 C42 1.554(12) . ?
C41 C43 1.568(14) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.529(12) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.533(12) . ?
C47 C48 1.539(12) . ?
C47 C49 1.570(12) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.509(13) . ?
C51 C52 1.586(13) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.516(13) . ?
C52 C54 1.529(12) . ?
C52 C55 1.568(13) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.541(13) . ?
C57 C58 1.505(15) . ?
C57 C59 1.572(12) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C61 1.475(13) . ?
C61 C62 1.334(13) . ?
C61 H61 0.9500 . ?
C62 C63 1.477(13) . ?
C62 H62 0.9500 . ?
C63 C64 1.326(12) . ?
C63 H63 0.9500 . ?
C64 C65 1.511(13) . ?
C64 H64 0.9500 . ?
C65 C66 1.541(12) . ?
C65 H65 1.0000 . ?
C66 C67 1.525(13) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C72 1.342(14) . ?
C67 C68 1.425(14) . ?
C68 C69 1.399(14) . ?
C68 H68 0.9500 . ?
C69 C70 1.371(15) . ?
C69 H69 0.9500 . ?
C70 C71 1.365(15) . ?
C70 H70 0.9500 . ?
C71 C72 1.414(14) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 C74 1.559(13) . ?
C74 C75 1.510(15) . ?
C74 C76 1.512(12) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C78 1.500(14) . ?
C78 C79 1.498(13) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 C80 1.541(14) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 C81 1.554(13) . ?
C80 H80 1.0000 . ?
C81 C82 1.489(16) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C83 1.45(2) . ?
C82 C84 1.66(3) . ?
C82 H82 1.0000 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 C86 1.559(14) . ?
C86 C87 1.491(14) . ?
C86 C88 1.560(15) . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 C90 1.525(14) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 N1 123.9(7) . . ?
O1 C1 C2 120.6(7) . . ?
N1 C1 C2 115.0(7) . . ?
C1 N1 H1A 120.0 . . ?
C1 N1 H1B 120.0 . . ?
H1A N1 H1B 120.0 . . ?
C4 C2 C3 109.6(8) . . ?
C4 C2 N2 110.2(7) . . ?
C3 C2 N2 108.5(7) . . ?
C4 C2 C1 109.4(7) . . ?
C3 C2 C1 109.4(7) . . ?
N2 C2 C1 109.8(7) . . ?
C5 N2 C2 122.5(7) . . ?
C5 N2 H2 118.8 . . ?
C2 N2 H2 118.8 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C11 N3 C10 123.7(6) . . ?
C11 N3 H3 118.1 . . ?
C10 N3 H3 118.1 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C15 N4 C12 123.1(7) . . ?
C15 N4 H4 118.4 . . ?
C12 N4 H4 118.4 . . ?
O2 C5 N2 122.9(8) . . ?
O2 C5 C6 121.2(8) . . ?
N2 C5 C6 115.9(7) . . ?
C28 N5 C20 123.8(7) . . ?
C28 N5 H5 118.1 . . ?
C20 N5 H5 118.1 . . ?
C5 C6 C7 115.7(7) . . ?
C5 C6 H6A 108.4 . . ?
C7 C6 H6A 108.4 . . ?
C5 C6 H6B 108.4 . . ?
C7 C6 H6B 108.4 . . ?
H6A C6 H6B 107.4 . . ?
C32 N6 C29 122.4(7) . . ?
C32 N6 H6 118.8 . . ?
C29 N6 H6 118.8 . . ?
C10 C7 C8 107.8(7) . . ?
C10 C7 C9 110.8(7) . . ?
C8 C7 C9 108.6(7) . . ?
C10 C7 C6 112.7(7) . . ?
C8 C7 C6 110.5(7) . . ?
C9 C7 C6 106.5(8) . . ?
C40 N7 C35 125.4(7) . . ?
C40 N7 H7 117.3 . . ?
C35 N7 H7 117.3 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C44 N8 C41 120.2(7) . . ?
C44 N8 H8 119.9 . . ?
C41 N8 H8 119.9 . . ?
C7 C9 H9C 109.5 . . ?
C7 C9 H9D 109.5 . . ?
H9C C9 H9D 109.5 . . ?
C7 C9 H9E 109.5 . . ?
H9C C9 H9E 109.5 . . ?
H9D C9 H9E 109.5 . . ?
C46 N9 H9A 120.0 . . ?
C46 N9 H9B 120.0 . . ?
H9A N9 H9B 120.0 . . ?
N3 C10 C7 115.2(7) . . ?
N3 C10 H10A 108.5 . . ?
C7 C10 H10A 108.5 . . ?
N3 C10 H10B 108.5 . . ?
C7 C10 H10B 108.5 . . ?
H10A C10 H10B 107.5 . . ?
C50 N10 C47 123.2(7) . . ?
C50 N10 H10 118.4 . . ?
C47 N10 H10 118.4 . . ?
O3 C11 N3 122.7(7) . . ?
O3 C11 C12 119.1(8) . . ?
N3 C11 C12 118.2(7) . . ?
C56 N11 C55 123.3(6) . . ?
C56 N11 H11 118.4 . . ?
C55 N11 H11 118.4 . . ?
N4 C12 C14 112.5(7) . . ?
N4 C12 C11 111.3(6) . . ?
C14 C12 C11 112.3(7) . . ?
N4 C12 C13 105.6(7) . . ?
C14 C12 C13 110.2(7) . . ?
C11 C12 C13 104.5(7) . . ?
C60 N12 C57 123.2(7) . . ?
C60 N12 H12 118.4 . . ?
C57 N12 H12 118.4 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C73 N13 C65 123.6(7) . . ?
C73 N13 H13 118.2 . . ?
C65 N13 H13 118.2 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C77 N14 C74 125.0(8) . . ?
C77 N14 H14 117.5 . . ?
C74 N14 H14 117.5 . . ?
O4 C15 N4 122.6(7) . . ?
O4 C15 C16 121.9(7) . . ?
N4 C15 C16 115.4(8) . . ?
C85 N15 C80 123.0(8) . . ?
C85 N15 H15 118.5 . . ?
C80 N15 H15 118.5 . . ?
C17 C16 C15 121.7(8) . . ?
C17 C16 H16A 119.2 . . ?
C15 C16 H16A 119.2 . . ?
C89 N16 C86 121.8(8) . . ?
C89 N16 H16 119.1 . . ?
C86 N16 H16 119.1 . . ?
C16 C17 C18 123.5(8) . . ?
C16 C17 H17 118.3 . . ?
C18 C17 H17 118.3 . . ?
C19 C18 C17 121.3(8) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C18 C19 C20 125.6(7) . . ?
C18 C19 H19 117.2 . . ?
C20 C19 H19 117.2 . . ?
N5 C20 C19 113.8(6) . . ?
N5 C20 C21 109.3(6) . . ?
C19 C20 C21 110.9(7) . . ?
N5 C20 H20A 107.5 . . ?
C19 C20 H20A 107.5 . . ?
C21 C20 H20A 107.5 . . ?
C22 C21 C20 114.5(7) . . ?
C22 C21 H21A 108.6 . . ?
C20 C21 H21A 108.6 . . ?
C22 C21 H21B 108.6 . . ?
C20 C21 H21B 108.6 . . ?
H21A C21 H21B 107.6 . . ?
C27 C22 C23 119.2(8) . . ?
C27 C22 C21 120.1(7) . . ?
C23 C22 C21 120.7(7) . . ?
C24 C23 C22 120.2(8) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 120.3(8) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C26 C25 C24 119.0(9) . . ?
C26 C25 H25 120.5 . . ?
C24 C25 H25 120.5 . . ?
C25 C26 C27 120.1(8) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C22 C27 C26 121.2(8) . . ?
C22 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
O5 C28 N5 121.1(7) . . ?
O5 C28 C29 121.2(7) . . ?
N5 C28 C29 117.6(8) . . ?
N6 C29 C28 112.3(6) . . ?
N6 C29 C31 109.4(6) . . ?
C28 C29 C31 110.9(8) . . ?
N6 C29 C30 107.7(7) . . ?
C28 C29 C30 106.7(6) . . ?
C31 C29 C30 109.7(6) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O6 C32 N6 121.9(7) . . ?
O6 C32 C33 122.5(8) . . ?
N6 C32 C33 115.5(7) . . ?
C32 C33 C34 112.2(7) . . ?
C32 C33 H33A 109.2 . . ?
C34 C33 H33A 109.2 . . ?
C32 C33 H33B 109.2 . . ?
C34 C33 H33B 109.2 . . ?
H33A C33 H33B 107.9 . . ?
C33 C34 C35 116.4(7) . . ?
C33 C34 H34A 108.2 . . ?
C35 C34 H34A 108.2 . . ?
C33 C34 H34B 108.2 . . ?
C35 C34 H34B 108.2 . . ?
H34A C34 H34B 107.3 . . ?
N7 C35 C36 110.7(7) . . ?
N7 C35 C34 110.7(7) . . ?
C36 C35 C34 110.1(7) . . ?
N7 C35 H35 108.4 . . ?
C36 C35 H35 108.4 . . ?
C34 C35 H35 108.4 . . ?
C35 C36 C37 116.0(8) . . ?
C35 C36 H36A 108.3 . . ?
C37 C36 H36A 108.3 . . ?
C35 C36 H36B 108.3 . . ?
C37 C36 H36B 108.3 . . ?
H36A C36 H36B 107.4 . . ?
C39 C37 C36 111.5(10) . . ?
C39 C37 C38 111.3(9) . . ?
C36 C37 C38 108.7(10) . . ?
C39 C37 H37 108.4 . . ?
C36 C37 H37 108.4 . . ?
C38 C37 H37 108.4 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O7 C40 N7 123.1(7) . . ?
O7 C40 C41 120.6(8) . . ?
N7 C40 C41 116.1(7) . . ?
N8 C41 C40 109.8(7) . . ?
N8 C41 C42 106.5(7) . . ?
C40 C41 C42 108.5(7) . . ?
N8 C41 C43 111.9(6) . . ?
C40 C41 C43 111.7(7) . . ?
C42 C41 C43 108.3(7) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O8 C44 N8 124.6(7) . . ?
O8 C44 C45 117.6(7) . . ?
N8 C44 C45 117.8(8) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O9 C46 N9 122.3(7) . . ?
O9 C46 C47 121.4(7) . . ?
N9 C46 C47 116.3(7) . . ?
N10 C47 C46 111.6(7) . . ?
N10 C47 C48 107.3(7) . . ?
C46 C47 C48 109.0(7) . . ?
N10 C47 C49 110.3(7) . . ?
C46 C47 C49 110.0(7) . . ?
C48 C47 C49 108.4(7) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O10 C50 N10 123.4(8) . . ?
O10 C50 C51 123.4(7) . . ?
N10 C50 C51 113.2(7) . . ?
C50 C51 C52 116.1(7) . . ?
C50 C51 H51A 108.3 . . ?
C52 C51 H51A 108.3 . . ?
C50 C51 H51B 108.3 . . ?
C52 C51 H51B 108.3 . . ?
H51A C51 H51B 107.4 . . ?
C53 C52 C54 108.7(7) . . ?
C53 C52 C55 107.4(7) . . ?
C54 C52 C55 111.5(7) . . ?
C53 C52 C51 111.9(7) . . ?
C54 C52 C51 106.9(7) . . ?
C55 C52 C51 110.5(7) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N11 C55 C52 115.3(7) . . ?
N11 C55 H55A 108.5 . . ?
C52 C55 H55A 108.5 . . ?
N11 C55 H55B 108.5 . . ?
C52 C55 H55B 108.5 . . ?
H55A C55 H55B 107.5 . . ?
O11 C56 N11 121.6(8) . . ?
O11 C56 C57 121.5(8) . . ?
N11 C56 C57 116.8(7) . . ?
N12 C57 C58 110.5(7) . . ?
N12 C57 C56 110.5(7) . . ?
C58 C57 C56 112.4(7) . . ?
N12 C57 C59 106.8(7) . . ?
C58 C57 C59 110.3(8) . . ?
C56 C57 C59 106.1(7) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
O12 C60 N12 122.7(7) . . ?
O12 C60 C61 122.4(8) . . ?
N12 C60 C61 114.9(8) . . ?
C62 C61 C60 121.1(8) . . ?
C62 C61 H61 119.5 . . ?
C60 C61 H61 119.5 . . ?
C61 C62 C63 126.1(8) . . ?
C61 C62 H62 116.9 . . ?
C63 C62 H62 116.9 . . ?
C64 C63 C62 125.5(8) . . ?
C64 C63 H63 117.3 . . ?
C62 C63 H63 117.3 . . ?
C63 C64 C65 123.4(8) . . ?
C63 C64 H64 118.3 . . ?
C65 C64 H64 118.3 . . ?
N13 C65 C64 111.9(6) . . ?
N13 C65 C66 109.9(7) . . ?
C64 C65 C66 110.5(7) . . ?
N13 C65 H65 108.1 . . ?
C64 C65 H65 108.1 . . ?
C66 C65 H65 108.1 . . ?
C67 C66 C65 112.6(7) . . ?
C67 C66 H66A 109.1 . . ?
C65 C66 H66A 109.1 . . ?
C67 C66 H66B 109.1 . . ?
C65 C66 H66B 109.1 . . ?
H66A C66 H66B 107.8 . . ?
C72 C67 C68 117.8(8) . . ?
C72 C67 C66 124.0(8) . . ?
C68 C67 C66 118.0(8) . . ?
C69 C68 C67 122.0(9) . . ?
C69 C68 H68 119.0 . . ?
C67 C68 H68 119.0 . . ?
C70 C69 C68 116.7(9) . . ?
C70 C69 H69 121.7 . . ?
C68 C69 H69 121.7 . . ?
C71 C70 C69 123.4(9) . . ?
C71 C70 H70 118.3 . . ?
C69 C70 H70 118.3 . . ?
C70 C71 C72 118.3(10) . . ?
C70 C71 H71 120.8 . . ?
C72 C71 H71 120.8 . . ?
C67 C72 C71 121.7(9) . . ?
C67 C72 H72 119.2 . . ?
C71 C72 H72 119.2 . . ?
O13 C73 N13 124.5(8) . . ?
O13 C73 C74 121.2(7) . . ?
N13 C73 C74 113.8(8) . . ?
N14 C74 C75 108.2(8) . . ?
N14 C74 C76 109.0(8) . . ?
C75 C74 C76 110.2(7) . . ?
N14 C74 C73 109.7(7) . . ?
C75 C74 C73 109.4(7) . . ?
C76 C74 C73 110.3(8) . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C74 C76 H76A 109.5 . . ?
C74 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C74 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
O14 C77 N14 121.8(9) . . ?
O14 C77 C78 120.8(9) . . ?
N14 C77 C78 117.4(8) . . ?
C79 C78 C77 114.1(8) . . ?
C79 C78 H78A 108.7 . . ?
C77 C78 H78A 108.7 . . ?
C79 C78 H78B 108.7 . . ?
C77 C78 H78B 108.7 . . ?
H78A C78 H78B 107.6 . . ?
C78 C79 C80 116.3(8) . . ?
C78 C79 H79A 108.2 . . ?
C80 C79 H79A 108.2 . . ?
C78 C79 H79B 108.2 . . ?
C80 C79 H79B 108.2 . . ?
H79A C79 H79B 107.4 . . ?
N15 C80 C79 112.5(7) . . ?
N15 C80 C81 109.0(9) . . ?
C79 C80 C81 110.0(8) . . ?
N15 C80 H80 108.4 . . ?
C79 C80 H80 108.4 . . ?
C81 C80 H80 108.4 . . ?
C82 C81 C80 117.4(9) . . ?
C82 C81 H81A 108.0 . . ?
C80 C81 H81A 108.0 . . ?
C82 C81 H81B 108.0 . . ?
C80 C81 H81B 108.0 . . ?
H81A C81 H81B 107.2 . . ?
C83 C82 C81 117.5(13) . . ?
C83 C82 C84 108.0(13) . . ?
C81 C82 C84 111.5(12) . . ?
C83 C82 H82 106.4 . . ?
C81 C82 H82 106.4 . . ?
C84 C82 H82 106.4 . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C82 C84 H84A 109.5 . . ?
C82 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C82 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
O15 C85 N15 123.7(8) . . ?
O15 C85 C86 121.4(8) . . ?
N15 C85 C86 114.5(8) . . ?
N16 C86 C87 107.9(8) . . ?
N16 C86 C85 111.5(7) . . ?
C87 C86 C85 107.8(7) . . ?
N16 C86 C88 111.0(7) . . ?
C87 C86 C88 109.2(8) . . ?
C85 C86 C88 109.3(8) . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C86 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C86 C88 H88A 109.5 . . ?
C86 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C86 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
O16 C89 N16 124.7(8) . . ?
O16 C89 C90 120.8(9) . . ?
N16 C89 C90 114.4(8) . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 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
O1 C1 C2 C4 -13.8(11) . . . . ?
N1 C1 C2 C4 173.3(7) . . . . ?
O1 C1 C2 C3 106.3(9) . . . . ?
N1 C1 C2 C3 -66.6(9) . . . . ?
O1 C1 C2 N2 -134.9(8) . . . . ?
N1 C1 C2 N2 52.3(9) . . . . ?
C4 C2 N2 C5 -72.0(9) . . . . ?
C3 C2 N2 C5 168.0(7) . . . . ?
C1 C2 N2 C5 48.6(10) . . . . ?
C2 N2 C5 O2 -3.7(11) . . . . ?
C2 N2 C5 C6 175.4(6) . . . . ?
O2 C5 C6 C7 -75.6(10) . . . . ?
N2 C5 C6 C7 105.3(8) . . . . ?
C5 C6 C7 C10 -56.4(10) . . . . ?
C5 C6 C7 C8 64.2(9) . . . . ?
C5 C6 C7 C9 -178.1(7) . . . . ?
C11 N3 C10 C7 129.7(8) . . . . ?
C8 C7 C10 N3 -176.3(6) . . . . ?
C9 C7 C10 N3 65.0(9) . . . . ?
C6 C7 C10 N3 -54.2(9) . . . . ?
C10 N3 C11 O3 -1.1(11) . . . . ?
C10 N3 C11 C12 175.7(7) . . . . ?
C15 N4 C12 C14 -65.3(10) . . . . ?
C15 N4 C12 C11 61.6(11) . . . . ?
C15 N4 C12 C13 174.4(7) . . . . ?
O3 C11 C12 N4 -149.3(7) . . . . ?
N3 C11 C12 N4 33.9(10) . . . . ?
O3 C11 C12 C14 -22.2(10) . . . . ?
N3 C11 C12 C14 160.9(7) . . . . ?
O3 C11 C12 C13 97.2(9) . . . . ?
N3 C11 C12 C13 -79.6(9) . . . . ?
C12 N4 C15 O4 -9.3(13) . . . . ?
C12 N4 C15 C16 168.3(7) . . . . ?
O4 C15 C16 C17 -3.1(13) . . . . ?
N4 C15 C16 C17 179.3(8) . . . . ?
C15 C16 C17 C18 178.5(8) . . . . ?
C16 C17 C18 C19 -179.8(8) . . . . ?
C17 C18 C19 C20 178.8(8) . . . . ?
C28 N5 C20 C19 -101.7(8) . . . . ?
C28 N5 C20 C21 133.8(7) . . . . ?
C18 C19 C20 N5 3.3(12) . . . . ?
C18 C19 C20 C21 127.0(9) . . . . ?
N5 C20 C21 C22 -66.0(8) . . . . ?
C19 C20 C21 C22 167.8(6) . . . . ?
C20 C21 C22 C27 95.8(9) . . . . ?
C20 C21 C22 C23 -81.9(9) . . . . ?
C27 C22 C23 C24 1.9(11) . . . . ?
C21 C22 C23 C24 179.6(7) . . . . ?
C22 C23 C24 C25 -2.7(12) . . . . ?
C23 C24 C25 C26 2.0(12) . . . . ?
C24 C25 C26 C27 -0.5(12) . . . . ?
C23 C22 C27 C26 -0.5(12) . . . . ?
C21 C22 C27 C26 -178.2(7) . . . . ?
C25 C26 C27 C22 -0.2(12) . . . . ?
C20 N5 C28 O5 3.2(11) . . . . ?
C20 N5 C28 C29 -172.1(6) . . . . ?
C32 N6 C29 C28 -55.0(9) . . . . ?
C32 N6 C29 C31 68.7(8) . . . . ?
C32 N6 C29 C30 -172.2(6) . . . . ?
O5 C28 C29 N6 142.1(7) . . . . ?
N5 C28 C29 N6 -42.5(10) . . . . ?
O5 C28 C29 C31 19.3(10) . . . . ?
N5 C28 C29 C31 -165.3(7) . . . . ?
O5 C28 C29 C30 -100.1(8) . . . . ?
N5 C28 C29 C30 75.3(8) . . . . ?
C29 N6 C32 O6 6.1(10) . . . . ?
C29 N6 C32 C33 -173.0(6) . . . . ?
O6 C32 C33 C34 64.3(9) . . . . ?
N6 C32 C33 C34 -116.6(7) . . . . ?
C32 C33 C34 C35 63.3(9) . . . . ?
C40 N7 C35 C36 113.8(9) . . . . ?
C40 N7 C35 C34 -123.8(7) . . . . ?
C33 C34 C35 N7 46.5(9) . . . . ?
C33 C34 C35 C36 169.3(7) . . . . ?
N7 C35 C36 C37 -56.8(10) . . . . ?
C34 C35 C36 C37 -179.6(8) . . . . ?
C35 C36 C37 C39 -72.4(11) . . . . ?
C35 C36 C37 C38 164.6(8) . . . . ?
C35 N7 C40 O7 2.6(11) . . . . ?
C35 N7 C40 C41 -171.5(6) . . . . ?
C44 N8 C41 C40 -56.7(9) . . . . ?
C44 N8 C41 C42 -174.0(7) . . . . ?
C44 N8 C41 C43 67.9(9) . . . . ?
O7 C40 C41 N8 147.9(7) . . . . ?
N7 C40 C41 N8 -37.9(8) . . . . ?
O7 C40 C41 C42 -96.1(8) . . . . ?
N7 C40 C41 C42 78.1(8) . . . . ?
O7 C40 C41 C43 23.3(10) . . . . ?
N7 C40 C41 C43 -162.6(7) . . . . ?
C41 N8 C44 O8 -4.5(12) . . . . ?
C41 N8 C44 C45 173.9(7) . . . . ?
C50 N10 C47 C46 -49.6(10) . . . . ?
C50 N10 C47 C48 -169.0(7) . . . . ?
C50 N10 C47 C49 73.1(9) . . . . ?
O9 C46 C47 N10 131.2(8) . . . . ?
N9 C46 C47 N10 -51.0(9) . . . . ?
O9 C46 C47 C48 -110.4(9) . . . . ?
N9 C46 C47 C48 67.4(9) . . . . ?
O9 C46 C47 C49 8.4(10) . . . . ?
N9 C46 C47 C49 -173.8(7) . . . . ?
C47 N10 C50 O10 2.8(12) . . . . ?
C47 N10 C50 C51 -176.0(6) . . . . ?
O10 C50 C51 C52 72.6(10) . . . . ?
N10 C50 C51 C52 -108.6(8) . . . . ?
C50 C51 C52 C53 -60.8(9) . . . . ?
C50 C51 C52 C54 -179.7(6) . . . . ?
C50 C51 C52 C55 58.8(9) . . . . ?
C56 N11 C55 C52 -129.9(8) . . . . ?
C53 C52 C55 N11 179.1(7) . . . . ?
C54 C52 C55 N11 -61.8(10) . . . . ?
C51 C52 C55 N11 56.9(8) . . . . ?
C55 N11 C56 O11 0.0(11) . . . . ?
C55 N11 C56 C57 -176.7(7) . . . . ?
C60 N12 C57 C58 67.9(10) . . . . ?
C60 N12 C57 C56 -57.2(11) . . . . ?
C60 N12 C57 C59 -172.1(7) . . . . ?
O11 C56 C57 N12 148.0(7) . . . . ?
N11 C56 C57 N12 -35.4(9) . . . . ?
O11 C56 C57 C58 24.1(11) . . . . ?
N11 C56 C57 C58 -159.3(7) . . . . ?
O11 C56 C57 C59 -96.6(10) . . . . ?
N11 C56 C57 C59 80.1(9) . . . . ?
C57 N12 C60 O12 4.5(12) . . . . ?
C57 N12 C60 C61 -177.9(7) . . . . ?
O12 C60 C61 C62 17.2(13) . . . . ?
N12 C60 C61 C62 -160.4(9) . . . . ?
C60 C61 C62 C63 -178.3(9) . . . . ?
C61 C62 C63 C64 -174.9(10) . . . . ?
C62 C63 C64 C65 -176.1(8) . . . . ?
C73 N13 C65 C64 -115.2(8) . . . . ?
C73 N13 C65 C66 121.6(8) . . . . ?
C63 C64 C65 N13 28.6(11) . . . . ?
C63 C64 C65 C66 151.5(8) . . . . ?
N13 C65 C66 C67 -51.2(9) . . . . ?
C64 C65 C66 C67 -175.2(7) . . . . ?
C65 C66 C67 C72 -51.0(12) . . . . ?
C65 C66 C67 C68 123.9(8) . . . . ?
C72 C67 C68 C69 2.4(14) . . . . ?
C66 C67 C68 C69 -172.7(8) . . . . ?
C67 C68 C69 C70 0.3(14) . . . . ?
C68 C69 C70 C71 -0.4(15) . . . . ?
C69 C70 C71 C72 -2.0(17) . . . . ?
C68 C67 C72 C71 -5.0(15) . . . . ?
C66 C67 C72 C71 169.9(9) . . . . ?
C70 C71 C72 C67 4.9(16) . . . . ?
C65 N13 C73 O13 4.6(12) . . . . ?
C65 N13 C73 C74 -166.9(7) . . . . ?
C77 N14 C74 C75 -171.3(7) . . . . ?
C77 N14 C74 C76 68.8(9) . . . . ?
C77 N14 C74 C73 -52.0(11) . . . . ?
O13 C73 C74 N14 141.7(8) . . . . ?
N13 C73 C74 N14 -46.5(10) . . . . ?
O13 C73 C74 C75 -99.7(10) . . . . ?
N13 C73 C74 C75 72.1(9) . . . . ?
O13 C73 C74 C76 21.7(11) . . . . ?
N13 C73 C74 C76 -166.5(7) . . . . ?
C74 N14 C77 O14 4.4(12) . . . . ?
C74 N14 C77 C78 -175.0(7) . . . . ?
O14 C77 C78 C79 60.0(11) . . . . ?
N14 C77 C78 C79 -120.6(9) . . . . ?
C77 C78 C79 C80 67.8(12) . . . . ?
C85 N15 C80 C79 -119.8(9) . . . . ?
C85 N15 C80 C81 117.9(9) . . . . ?
C78 C79 C80 N15 43.0(12) . . . . ?
C78 C79 C80 C81 164.8(9) . . . . ?
N15 C80 C81 C82 -62.8(13) . . . . ?
C79 C80 C81 C82 173.4(11) . . . . ?
C80 C81 C82 C83 -112.5(15) . . . . ?
C80 C81 C82 C84 122.1(13) . . . . ?
C80 N15 C85 O15 -0.3(12) . . . . ?
C80 N15 C85 C86 -172.9(7) . . . . ?
C89 N16 C86 C87 -173.4(8) . . . . ?
C89 N16 C86 C85 -55.2(11) . . . . ?
C89 N16 C86 C88 66.9(11) . . . . ?
O15 C85 C86 N16 148.6(8) . . . . ?
N15 C85 C86 N16 -38.6(10) . . . . ?
O15 C85 C86 C87 -93.1(10) . . . . ?
N15 C85 C86 C87 79.7(9) . . . . ?
O15 C85 C86 C88 25.6(11) . . . . ?
N15 C85 C86 C88 -161.7(7) . . . . ?
C86 N16 C89 O16 -0.1(14) . . . . ?
C86 N16 C89 C90 -177.3(8) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A O9 0.88 2.16 3.012(14) 161.9 2_557
N1 H1B O3 0.88 2.16 3.024(17) 168.5 .
N2 H2 O4 0.88 2.03 2.885(16) 162.4 .
C3 H3A O3 0.98 2.61 3.455(17) 144.7 .
N4 H4 O10 0.88 2.04 2.918(14) 176.7 1_655
N5 H5 O7 0.88 2.12 2.962(18) 161.4 .
N6 H6 O8 0.88 2.00 2.876(15) 171.7 .
N8 H8 O5 0.88 2.17 3.006(17) 157.9 1_545
N9 H9A O1 0.88 2.10 2.959(14) 165.6 2_547
N9 H9B O11 0.88 2.15 3.024(17) 172.4 .
N10 H10 O12 0.88 1.99 2.854(16) 165.6 .
N12 H12 O2 0.88 2.05 2.928(14) 174.9 .
N13 H13 O15 0.88 2.08 2.903(17) 156.2 .
N14 H14 O16 0.88 1.99 2.867(16) 172.1 .
C14 H14C O4 0.98 2.62 3.173(17) 116.0 .
N16 H16 O13 0.88 2.01 2.873(17) 167.3 1_545
C31 H31C O6 0.98 2.61 3.153(15) 115.4 .
C33 H33B O8 0.99 2.65 3.51(2) 145.5 .
C42 H42C O5 0.98 2.67 3.206(15) 114.6 1_545
C43 H43A O8 0.98 2.50 3.076(16) 117.3 .
C48 H48A O11 0.98 2.59 3.441(17) 145.9 .
C51 H51B O12 0.99 2.59 3.465(17) 147.6 .
C58 H58A O12 0.98 2.58 3.150(17) 116.8 .
C78 H78A O16 0.99 2.55 3.429(19) 147.2 .
C88 H88A O16 0.98 2.59 3.125(18) 114.3 .

_refine_diff_density_max         0.949
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.087



