# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2022

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

data_36D1
_database_code_depnum_ccdc_archive 'CCDC 2049467'
loop_
_audit_author_name
_audit_author_address
'Talal Al-Azemi'
;Kuwait University 
Kuwait
;
_audit_update_record             
;
2020-12-10 deposited with the CCDC.	2022-01-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C112 H134 N6 O20'
_chemical_formula_weight         1884.24

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

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

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

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

_cell_length_a                   12.0845(13)
_cell_length_b                   13.1004(16)
_cell_length_c                   18.589(2)
_cell_angle_alpha                85.241(7)
_cell_angle_beta                 73.425(6)
_cell_angle_gamma                77.684(6)
_cell_volume                     2754.9(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9964
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      66.06

_exptl_crystal_description       Block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.136
_exptl_crystal_F_000             1008
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.627
_shelx_estimated_absorpt_T_min   0.952
_shelx_estimated_absorpt_T_max   0.975
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            41341
_diffrn_reflns_av_unetI/netI     0.0810
_diffrn_reflns_av_R_equivalents  0.0815
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.481
_diffrn_reflns_theta_max         66.539
_diffrn_reflns_theta_full        66.539
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measured_fraction_theta_full 0.950
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_Laue_measured_fraction_full 0.950
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_point_group_measured_fraction_full 0.950
_reflns_number_total             9244
_reflns_number_gt                4289
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1213P)²+10.7209P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9244
_refine_ls_number_parameters     630
_refine_ls_number_restraints     47
_refine_ls_R_factor_all          0.2235
_refine_ls_R_factor_gt           0.1423
_refine_ls_wR_factor_ref         0.3949
_refine_ls_wR_factor_gt          0.3504
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.5583(6) 0.2694(4) 0.5231(3) 0.0883(18) Uani 1 1 d . . . . .
N1 N 0.7309(8) 0.3563(7) 0.4003(5) 0.114(3) Uani 1 1 d . . . . .
C1 C 0.6327(7) 0.1124(6) 0.5818(4) 0.066(2) Uani 1 1 d . . . . .
O2 O 0.4846(5) -0.1065(4) 0.6693(3) 0.0837(17) Uani 1 1 d . . . . .
N2 N 0.7670(8) 0.4421(8) 0.3679(5) 0.111(3) Uani 1 1 d . . . . .
C2 C 0.5420(8) 0.1714(6) 0.5555(4) 0.068(2) Uani 1 1 d . . . . .
O3 O 0.1509(6) 0.2114(5) 0.6068(3) 0.0900(18) Uani 1 1 d . . . . .
N3 N 0.6718(7) 0.5131(5) 0.3625(4) 0.080(2) Uani 1 1 d . . . . .
C3 C 0.4375(7) 0.1380(6) 0.5657(4) 0.069(2) Uani 1 1 d . . . . .
H3 H 0.379272 0.178605 0.546054 0.082 Uiso 1 1 calc R U . . .
O4 O 0.1010(6) 0.0336(5) 0.8915(3) 0.099(2) Uani 1 1 d . . . . .
C4 C 0.4168(8) 0.0458(6) 0.6041(4) 0.067(2) Uani 1 1 d . . . . .
C5 C 0.5063(8) -0.0152(6) 0.6308(4) 0.068(2) Uani 1 1 d . . . . .
O5 O -0.0181(5) 0.4385(5) 0.8252(4) 0.0903(18) Uani 1 1 d . . . . .
C6 C 0.6123(8) 0.0184(6) 0.6190(4) 0.071(2) Uani 1 1 d . . . . .
H6 H 0.671925 -0.023674 0.636589 0.085 Uiso 1 1 calc R U . . .
O6 O 0.2139(6) 0.2999(6) 1.0420(4) 0.109(2) Uani 1 1 d . . . . .
C7 C 0.2982(7) 0.0144(7) 0.6185(5) 0.075(2) Uani 1 1 d . . . . .
H7A H 0.307765 -0.060415 0.627985 0.090 Uiso 1 1 calc R U . . .
H7B H 0.270594 0.030379 0.573886 0.090 Uiso 1 1 calc R U . . .
O7 O 0.2762(6) 0.6358(5) 0.8579(4) 0.104(2) Uani 1 1 d . . . . .
C8 C 0.2056(8) 0.0709(6) 0.6853(4) 0.069(2) Uani 1 1 d . . . . .
O8 O 0.6502(5) 0.3493(5) 0.9181(3) 0.0816(16) Uani 1 1 d . . . . .
C9 C 0.1381(8) 0.1684(7) 0.6785(4) 0.071(2) Uani 1 1 d . . . . .
O9 O 0.7002(6) 0.5193(4) 0.6335(3) 0.0894(18) Uani 1 1 d . . . . .
C11 C 0.0508(7) 0.1750(6) 0.8130(4) 0.068(2) Uani 1 1 d . . . . .
C10 C 0.0620(7) 0.2189(7) 0.7414(4) 0.069(2) Uani 1 1 d . . . . .
H10 H 0.016823 0.284373 0.735529 0.082 Uiso 1 1 calc R U . . .
O10 O 0.7638(5) 0.0990(4) 0.7163(3) 0.0818(16) Uani 1 1 d . . . . .
C12 C 0.1156(8) 0.0759(6) 0.8197(4) 0.068(2) Uani 1 1 d . . . . .
C13 C 0.1924(8) 0.0254(6) 0.7569(4) 0.074(2) Uani 1 1 d . . . . .
H13 H 0.236402 -0.040727 0.762619 0.089 Uiso 1 1 calc R U . . .
C14 C -0.0280(7) 0.2368(6) 0.8810(4) 0.070(2) Uani 1 1 d . . . . .
H14A H -0.095763 0.279620 0.867816 0.085 Uiso 1 1 calc R U . . .
H14B H -0.056468 0.188497 0.921017 0.085 Uiso 1 1 calc R U . . .
C15 C 0.0353(7) 0.3060(6) 0.9089(4) 0.066(2) Uani 1 1 d . . . . .
C17 C 0.1000(7) 0.4703(7) 0.9047(5) 0.074(2) Uani 1 1 d . . . . .
H17 H 0.100460 0.537774 0.884742 0.089 Uiso 1 1 calc R U . . .
C16 C 0.0407(7) 0.4058(7) 0.8802(5) 0.072(2) Uani 1 1 d . . . . .
C19 C 0.1541(7) 0.3328(8) 0.9882(5) 0.078(2) Uani 1 1 d . . . . .
C18 C 0.1585(7) 0.4335(7) 0.9591(5) 0.074(2) Uani 1 1 d . . . . .
C22 C 0.3478(8) 0.4997(7) 0.9340(5) 0.077(2) Uani 1 1 d . . . . .
C21 C 0.2242(7) 0.5046(7) 0.9848(5) 0.085(3) Uani 1 1 d . . . . .
H21A H 0.180614 0.576060 0.985695 0.102 Uiso 1 1 calc R U . . .
H21B H 0.228165 0.484206 1.035514 0.102 Uiso 1 1 calc R U . . .
C20 C 0.0929(7) 0.2697(7) 0.9633(4) 0.071(2) Uani 1 1 d . . . . .
H20 H 0.090964 0.202543 0.983511 0.085 Uiso 1 1 calc R U . . .
C23 C 0.3717(7) 0.5626(6) 0.8705(5) 0.070(2) Uani 1 1 d . . . . .
C24 C 0.4857(8) 0.5538(6) 0.8236(5) 0.073(2) Uani 1 1 d . . . . .
H24 H 0.500382 0.597144 0.781207 0.087 Uiso 1 1 calc R U . . .
C25 C 0.5774(8) 0.4812(6) 0.8396(4) 0.070(2) Uani 1 1 d . . . . .
C26 C 0.5546(8) 0.4193(6) 0.9038(4) 0.068(2) Uani 1 1 d . . . . .
C27 C 0.4399(9) 0.4275(7) 0.9509(5) 0.078(2) Uani 1 1 d . . . . .
H27 H 0.425332 0.384523 0.993553 0.094 Uiso 1 1 calc R U . . .
C28 C 0.7006(8) 0.4682(6) 0.7859(4) 0.075(2) Uani 1 1 d . . . . .
H28A H 0.711601 0.534692 0.760771 0.090 Uiso 1 1 calc R U . . .
H28B H 0.758205 0.447886 0.814330 0.090 Uiso 1 1 calc R U . . .
C29 C 0.7215(7) 0.3869(6) 0.7278(4) 0.0635(19) Uani 1 1 d . . . . .
C30 C 0.7175(7) 0.4140(6) 0.6541(4) 0.067(2) Uani 1 1 d . . . . .
C31 C 0.7274(7) 0.3371(6) 0.6043(4) 0.067(2) Uani 1 1 d . . . . .
H31 H 0.724805 0.356825 0.555515 0.080 Uiso 1 1 calc R U . . .
C32 C 0.7412(6) 0.2313(6) 0.6249(4) 0.0610(19) Uani 1 1 d . . . . .
C33 C 0.7483(7) 0.2051(6) 0.6972(4) 0.065(2) Uani 1 1 d . . . . .
C34 C 0.7375(7) 0.2815(6) 0.7479(4) 0.069(2) Uani 1 1 d . . . . .
H34 H 0.741180 0.261461 0.796522 0.083 Uiso 1 1 calc R U . . .
C35 C 0.7481(7) 0.1496(6) 0.5699(4) 0.069(2) Uani 1 1 d . . . . .
H35A H 0.809170 0.090000 0.574431 0.083 Uiso 1 1 calc R U . . .
H35B H 0.770698 0.178468 0.519309 0.083 Uiso 1 1 calc R U . . .
C36 C 0.5454(11) 0.2908(8) 0.4525(5) 0.108(4) Uani 1 1 d . . . . .
H36A H 0.462674 0.314594 0.455057 0.130 Uiso 1 1 calc R U . . .
H36B H 0.574747 0.227990 0.423074 0.130 Uiso 1 1 calc R U . . .
C37 C 0.6128(9) 0.3738(7) 0.4160(5) 0.081(3) Uani 1 1 d . . . . .
C38 C 0.5747(9) 0.4719(7) 0.3918(5) 0.081(2) Uani 1 1 d . . . . .
H38 H 0.497161 0.504319 0.394870 0.098 Uiso 1 1 calc R U . . .
C39 C 0.5786(10) -0.1793(7) 0.6898(6) 0.098(3) Uani 1 1 d . . . . .
H39A H 0.651311 -0.180144 0.650238 0.118 Uiso 1 1 calc R U . . .
H39B H 0.561369 -0.249010 0.694855 0.118 Uiso 1 1 calc R U . . .
C40 C 0.4053(10) 1.1501(10) 0.2363(6) 0.118(3) Uani 1 1 d . U . . .
H40A H 0.381575 1.082905 0.243243 0.142 Uiso 1 1 calc R U . . .
H40B H 0.341975 1.201382 0.224237 0.142 Uiso 1 1 calc R U . . .
C41 C 0.5148(11) 1.1439(9) 0.1702(6) 0.119(3) Uani 1 1 d . U . . .
H41A H 0.583263 1.116513 0.188424 0.143 Uiso 1 1 calc R U . . .
H41B H 0.520337 1.214248 0.150826 0.143 Uiso 1 1 calc R U . . .
C42 C 0.5202(12) 1.0767(9) 0.1053(7) 0.125(3) Uani 1 1 d . U . . .
H42A H 0.458851 1.111974 0.082545 0.150 Uiso 1 1 calc R U . . .
H42B H 0.594769 1.078229 0.068038 0.150 Uiso 1 1 calc R U . . .
C43 C 0.5088(12) 0.9653(9) 0.1174(8) 0.143(3) Uani 1 1 d . U . . .
H43A H 0.431732 0.962966 0.151492 0.171 Uiso 1 1 calc R U . . .
H43B H 0.510487 0.938793 0.069810 0.171 Uiso 1 1 calc R U . . .
C44 C 0.5916(11) 0.8978(9) 0.1454(7) 0.134(3) Uani 1 1 d . U . . .
H44A H 0.603309 0.933328 0.185613 0.161 Uiso 1 1 calc R U . . .
H44B H 0.665124 0.888477 0.105899 0.161 Uiso 1 1 calc R U . . .
C45 C 0.5727(10) 0.7888(8) 0.1757(6) 0.107(3) Uani 1 1 d . U . . .
H45A H 0.489542 0.791825 0.199753 0.128 Uiso 1 1 calc R U . . .
H45B H 0.596254 0.741507 0.134132 0.128 Uiso 1 1 calc R U . . .
C46 C 0.6401(9) 0.7473(6) 0.2301(5) 0.086(2) Uani 1 1 d . U . . .
H46A H 0.621092 0.798506 0.268772 0.103 Uiso 1 1 calc R U . . .
H46B H 0.723208 0.740632 0.204338 0.103 Uiso 1 1 calc R U . . .
C47 C 0.6213(9) 0.6443(6) 0.2677(5) 0.083(3) Uani 1 1 d . . . . .
H47A H 0.537739 0.648052 0.290532 0.099 Uiso 1 1 calc R U . . .
H47B H 0.647969 0.590692 0.230195 0.099 Uiso 1 1 calc R U . . .
C48 C 0.6850(9) 0.6140(7) 0.3265(5) 0.091(3) Uani 1 1 d . . . . .
H48A H 0.768174 0.612972 0.303796 0.110 Uiso 1 1 calc R U . . .
H48B H 0.656561 0.666936 0.364568 0.110 Uiso 1 1 calc R U . . .
C49 C 0.0654(10) 0.3019(9) 0.5969(6) 0.123(4) Uani 1 1 d . . . . .
H49A H -0.012368 0.288476 0.618993 0.184 Uiso 1 1 calc R U . . .
H49B H 0.076189 0.317698 0.544323 0.184 Uiso 1 1 calc R U . . .
H49C H 0.075201 0.360274 0.620914 0.184 Uiso 1 1 calc R U . . .
C50 C 0.1243(13) -0.0736(9) 0.9025(7) 0.151(5) Uani 1 1 d . . . . .
H50A H 0.074294 -0.104059 0.882391 0.226 Uiso 1 1 calc R U . . .
H50B H 0.109590 -0.089895 0.955283 0.226 Uiso 1 1 calc R U . . .
H50C H 0.205282 -0.101259 0.877518 0.226 Uiso 1 1 calc R U . . .
C51 C -0.0210(9) 0.5432(8) 0.7957(6) 0.105(3) Uani 1 1 d . . . . .
H51A H 0.058008 0.553341 0.773205 0.158 Uiso 1 1 calc R U . . .
H51B H -0.059140 0.591447 0.835640 0.158 Uiso 1 1 calc R U . . .
H51C H -0.063836 0.554937 0.758544 0.158 Uiso 1 1 calc R U . . .
C52 C 0.1996(11) 0.2034(10) 1.0793(7) 0.129(4) Uani 1 1 d . . . . .
H52A H 0.117100 0.203246 1.099669 0.193 Uiso 1 1 calc R U . . .
H52B H 0.236820 0.193518 1.119309 0.193 Uiso 1 1 calc R U . . .
H52C H 0.234945 0.147808 1.044450 0.193 Uiso 1 1 calc R U . . .
C53 C 0.2861(11) 0.6786(8) 0.7855(6) 0.113(4) Uani 1 1 d . . . . .
H53A H 0.331987 0.732142 0.777246 0.170 Uiso 1 1 calc R U . . .
H53B H 0.209050 0.708310 0.780096 0.170 Uiso 1 1 calc R U . . .
H53C H 0.324148 0.624820 0.749464 0.170 Uiso 1 1 calc R U . . .
C54 C 0.6284(10) 0.2750(8) 0.9774(5) 0.108(4) Uani 1 1 d . . . . .
H54A H 0.574456 0.235551 0.969701 0.163 Uiso 1 1 calc R U . . .
H54B H 0.594799 0.310452 1.024156 0.163 Uiso 1 1 calc R U . . .
H54C H 0.701046 0.228694 0.978540 0.163 Uiso 1 1 calc R U . . .
C55 C 0.7674(13) 0.5459(10) 0.5634(8) 0.187(8) Uani 1 1 d . . . . .
H55A H 0.747468 0.514156 0.525297 0.280 Uiso 1 1 calc R U . . .
H55B H 0.849404 0.521547 0.560000 0.280 Uiso 1 1 calc R U . . .
H55C H 0.751707 0.620512 0.556338 0.280 Uiso 1 1 calc R U . . .
C56 C 0.8039(10) 0.0655(7) 0.7813(6) 0.107(4) Uani 1 1 d . . . . .
H56A H 0.879662 0.082682 0.774589 0.161 Uiso 1 1 calc R U . . .
H56B H 0.810204 -0.008681 0.788418 0.161 Uiso 1 1 calc R U . . .
H56C H 0.748846 0.100144 0.824568 0.161 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C36 1.365(9) . ?
O1 C2 1.401(9) . ?
N1 N2 1.329(11) . ?
N1 C37 1.344(12) . ?
C1 C2 1.387(11) . ?
C1 C6 1.394(10) . ?
C1 C35 1.526(10) . ?
O2 C5 1.377(9) . ?
O2 C39 1.439(10) . ?
N2 N3 1.339(10) . ?
C2 C3 1.382(11) . ?
O3 C9 1.383(9) . ?
O3 C49 1.435(11) . ?
N3 C38 1.350(11) . ?
N3 C48 1.450(10) . ?
C3 C4 1.384(10) . ?
C3 H3 0.9300 . ?
O4 C12 1.380(9) . ?
O4 C50 1.382(11) . ?
C4 C5 1.388(11) . ?
C4 C7 1.519(11) . ?
C5 C6 1.396(11) . ?
O5 C16 1.395(10) . ?
O5 C51 1.431(10) . ?
C6 H6 0.9300 . ?
O6 C19 1.385(10) . ?
O6 C52 1.411(12) . ?
C7 C8 1.532(11) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
O7 C53 1.396(11) . ?
O7 C23 1.397(10) . ?
C8 C9 1.379(11) . ?
C8 C13 1.393(10) . ?
O8 C26 1.389(10) . ?
O8 C54 1.413(9) . ?
C9 C10 1.380(11) . ?
O9 C55 1.386(11) . ?
O9 C30 1.389(9) . ?
C11 C12 1.382(11) . ?
C11 C10 1.387(10) . ?
C11 C14 1.520(11) . ?
C10 H10 0.9300 . ?
O10 C33 1.392(9) . ?
O10 C56 1.430(10) . ?
C12 C13 1.382(11) . ?
C13 H13 0.9300 . ?
C14 C15 1.510(11) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.378(11) . ?
C15 C20 1.382(11) . ?
C17 C18 1.391(11) . ?
C17 C16 1.394(11) . ?
C17 H17 0.9300 . ?
C19 C18 1.390(12) . ?
C19 C20 1.402(12) . ?
C18 C21 1.527(11) . ?
C22 C23 1.379(11) . ?
C22 C27 1.390(12) . ?
C22 C21 1.514(11) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C20 H20 0.9300 . ?
C23 C24 1.391(11) . ?
C24 C25 1.382(11) . ?
C24 H24 0.9300 . ?
C25 C26 1.380(10) . ?
C25 C28 1.522(11) . ?
C26 C27 1.400(11) . ?
C27 H27 0.9300 . ?
C28 C29 1.512(10) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C34 1.388(10) . ?
C29 C30 1.397(10) . ?
C30 C31 1.388(10) . ?
C31 C32 1.395(10) . ?
C31 H31 0.9300 . ?
C32 C33 1.381(10) . ?
C32 C35 1.514(10) . ?
C33 C34 1.393(10) . ?
C34 H34 0.9300 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C37 1.499(12) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.355(11) . ?
C38 H38 0.9300 . ?
C39 C40 1.532(13) 2_666 ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 C41 1.520(15) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C42 1.531(15) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 C43 1.489(14) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.378(15) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 C45 1.530(13) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 C46 1.473(12) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 C47 1.498(10) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C48 1.490(11) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C36 O1 C2 117.6(7) . . ?
N2 N1 C37 108.4(8) . . ?
C2 C1 C6 116.4(8) . . ?
C2 C1 C35 120.9(7) . . ?
C6 C1 C35 122.7(8) . . ?
C5 O2 C39 119.9(7) . . ?
N1 N2 N3 107.8(8) . . ?
C3 C2 C1 121.3(7) . . ?
C3 C2 O1 121.8(8) . . ?
C1 C2 O1 116.8(8) . . ?
C9 O3 C49 117.4(7) . . ?
N2 N3 C38 109.2(7) . . ?
N2 N3 C48 120.0(8) . . ?
C38 N3 C48 130.7(8) . . ?
C2 C3 C4 122.0(8) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C12 O4 C50 120.0(8) . . ?
C3 C4 C5 118.0(8) . . ?
C3 C4 C7 120.7(8) . . ?
C5 C4 C7 121.3(7) . . ?
O2 C5 C4 117.5(8) . . ?
O2 C5 C6 123.0(8) . . ?
C4 C5 C6 119.5(7) . . ?
C16 O5 C51 118.3(7) . . ?
C1 C6 C5 122.8(8) . . ?
C1 C6 H6 118.6 . . ?
C5 C6 H6 118.6 . . ?
C19 O6 C52 117.3(8) . . ?
C4 C7 C8 112.3(6) . . ?
C4 C7 H7A 109.1 . . ?
C8 C7 H7A 109.1 . . ?
C4 C7 H7B 109.1 . . ?
C8 C7 H7B 109.1 . . ?
H7A C7 H7B 107.9 . . ?
C53 O7 C23 118.1(8) . . ?
C9 C8 C13 117.8(8) . . ?
C9 C8 C7 122.7(7) . . ?
C13 C8 C7 119.4(8) . . ?
C26 O8 C54 118.3(7) . . ?
C8 C9 C10 120.3(7) . . ?
C8 C9 O3 116.9(8) . . ?
C10 C9 O3 122.8(8) . . ?
C55 O9 C30 116.6(8) . . ?
C12 C11 C10 117.6(8) . . ?
C12 C11 C14 122.2(7) . . ?
C10 C11 C14 120.1(8) . . ?
C9 C10 C11 122.1(8) . . ?
C9 C10 H10 118.9 . . ?
C11 C10 H10 118.9 . . ?
C33 O10 C56 117.8(6) . . ?
O4 C12 C13 123.3(8) . . ?
O4 C12 C11 116.3(7) . . ?
C13 C12 C11 120.4(7) . . ?
C12 C13 C8 121.7(8) . . ?
C12 C13 H13 119.1 . . ?
C8 C13 H13 119.1 . . ?
C15 C14 C11 112.4(6) . . ?
C15 C14 H14A 109.1 . . ?
C11 C14 H14A 109.1 . . ?
C15 C14 H14B 109.1 . . ?
C11 C14 H14B 109.1 . . ?
H14A C14 H14B 107.9 . . ?
C16 C15 C20 117.7(8) . . ?
C16 C15 C14 121.7(8) . . ?
C20 C15 C14 120.6(7) . . ?
C18 C17 C16 119.8(8) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C15 C16 C17 122.5(9) . . ?
C15 C16 O5 115.5(8) . . ?
C17 C16 O5 122.1(8) . . ?
O6 C19 C18 115.8(9) . . ?
O6 C19 C20 123.2(9) . . ?
C18 C19 C20 121.0(9) . . ?
C19 C18 C17 118.2(8) . . ?
C19 C18 C21 122.5(9) . . ?
C17 C18 C21 119.2(8) . . ?
C23 C22 C27 118.9(8) . . ?
C23 C22 C21 122.2(9) . . ?
C27 C22 C21 118.9(9) . . ?
C22 C21 C18 112.2(6) . . ?
C22 C21 H21A 109.2 . . ?
C18 C21 H21A 109.2 . . ?
C22 C21 H21B 109.2 . . ?
C18 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
C15 C20 C19 120.9(8) . . ?
C15 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C22 C23 C24 120.9(8) . . ?
C22 C23 O7 116.2(8) . . ?
C24 C23 O7 123.0(8) . . ?
C25 C24 C23 120.5(8) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C26 C25 C24 119.0(8) . . ?
C26 C25 C28 120.8(9) . . ?
C24 C25 C28 120.2(7) . . ?
C25 C26 O8 116.7(8) . . ?
C25 C26 C27 120.6(9) . . ?
O8 C26 C27 122.7(8) . . ?
C22 C27 C26 120.1(8) . . ?
C22 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C29 C28 C25 112.0(6) . . ?
C29 C28 H28A 109.2 . . ?
C25 C28 H28A 109.2 . . ?
C29 C28 H28B 109.2 . . ?
C25 C28 H28B 109.2 . . ?
H28A C28 H28B 107.9 . . ?
C34 C29 C30 117.5(7) . . ?
C34 C29 C28 120.1(7) . . ?
C30 C29 C28 122.2(7) . . ?
C31 C30 O9 121.7(7) . . ?
C31 C30 C29 120.3(7) . . ?
O9 C30 C29 118.1(7) . . ?
C30 C31 C32 122.3(7) . . ?
C30 C31 H31 118.9 . . ?
C32 C31 H31 118.9 . . ?
C33 C32 C31 117.0(7) . . ?
C33 C32 C35 122.0(7) . . ?
C31 C32 C35 121.0(7) . . ?
C32 C33 O10 116.1(7) . . ?
C32 C33 C34 121.3(7) . . ?
O10 C33 C34 122.6(7) . . ?
C29 C34 C33 121.6(7) . . ?
C29 C34 H34 119.2 . . ?
C33 C34 H34 119.2 . . ?
C32 C35 C1 113.5(6) . . ?
C32 C35 H35A 108.9 . . ?
C1 C35 H35A 108.9 . . ?
C32 C35 H35B 108.9 . . ?
C1 C35 H35B 108.9 . . ?
H35A C35 H35B 107.7 . . ?
O1 C36 C37 109.2(8) . . ?
O1 C36 H36A 109.8 . . ?
C37 C36 H36A 109.8 . . ?
O1 C36 H36B 109.8 . . ?
C37 C36 H36B 109.8 . . ?
H36A C36 H36B 108.3 . . ?
N1 C37 C38 108.4(9) . . ?
N1 C37 C36 121.2(9) . . ?
C38 C37 C36 130.4(10) . . ?
N3 C38 C37 106.2(9) . . ?
N3 C38 H38 126.9 . . ?
C37 C38 H38 126.9 . . ?
O2 C39 C40 111.3(9) . 2_666 ?
O2 C39 H39A 109.4 . . ?
C40 C39 H39A 109.4 2_666 . ?
O2 C39 H39B 109.4 . . ?
C40 C39 H39B 109.4 2_666 . ?
H39A C39 H39B 108.0 . . ?
C41 C40 C39 114.2(9) . 2_666 ?
C41 C40 H40A 108.7 . . ?
C39 C40 H40A 108.7 2_666 . ?
C41 C40 H40B 108.7 . . ?
C39 C40 H40B 108.7 2_666 . ?
H40A C40 H40B 107.6 . . ?
C40 C41 C42 115.7(10) . . ?
C40 C41 H41A 108.3 . . ?
C42 C41 H41A 108.3 . . ?
C40 C41 H41B 108.3 . . ?
C42 C41 H41B 108.3 . . ?
H41A C41 H41B 107.4 . . ?
C43 C42 C41 121.5(11) . . ?
C43 C42 H42A 107.0 . . ?
C41 C42 H42A 107.0 . . ?
C43 C42 H42B 107.0 . . ?
C41 C42 H42B 107.0 . . ?
H42A C42 H42B 106.7 . . ?
C44 C43 C42 117.6(12) . . ?
C44 C43 H43A 107.9 . . ?
C42 C43 H43A 107.9 . . ?
C44 C43 H43B 107.9 . . ?
C42 C43 H43B 107.9 . . ?
H43A C43 H43B 107.2 . . ?
C43 C44 C45 121.1(12) . . ?
C43 C44 H44A 107.0 . . ?
C45 C44 H44A 107.0 . . ?
C43 C44 H44B 107.0 . . ?
C45 C44 H44B 107.0 . . ?
H44A C44 H44B 106.8 . . ?
C46 C45 C44 112.4(9) . . ?
C46 C45 H45A 109.1 . . ?
C44 C45 H45A 109.1 . . ?
C46 C45 H45B 109.1 . . ?
C44 C45 H45B 109.1 . . ?
H45A C45 H45B 107.9 . . ?
C45 C46 C47 117.0(8) . . ?
C45 C46 H46A 108.1 . . ?
C47 C46 H46A 108.1 . . ?
C45 C46 H46B 108.1 . . ?
C47 C46 H46B 108.1 . . ?
H46A C46 H46B 107.3 . . ?
C48 C47 C46 112.7(8) . . ?
C48 C47 H47A 109.1 . . ?
C46 C47 H47A 109.1 . . ?
C48 C47 H47B 109.1 . . ?
C46 C47 H47B 109.1 . . ?
H47A C47 H47B 107.8 . . ?
N3 C48 C47 114.2(8) . . ?
N3 C48 H48A 108.7 . . ?
C47 C48 H48A 108.7 . . ?
N3 C48 H48B 108.7 . . ?
C47 C48 H48B 108.7 . . ?
H48A C48 H48B 107.6 . . ?
O3 C49 H49A 109.5 . . ?
O3 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
O3 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O4 C50 H50A 109.5 . . ?
O4 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
O4 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O5 C51 H51A 109.5 . . ?
O5 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
O5 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O6 C52 H52A 109.5 . . ?
O6 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
O6 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O7 C53 H53A 109.5 . . ?
O7 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
O7 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O8 C54 H54A 109.5 . . ?
O8 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
O8 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O9 C55 H55A 109.5 . . ?
O9 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
O9 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O10 C56 H56A 109.5 . . ?
O10 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
O10 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?

_refine_diff_density_max         0.601
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.067



####################################################################### 
# 
# 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_36D1DCM
_database_code_depnum_ccdc_archive 'CCDC 2081939'
loop_
_audit_author_name
_audit_author_address
'Talal Al-Azemi'
;Kuwait University 
Kuwait
;
_audit_update_record             
;
2021-10-05 deposited with the CCDC.	2022-01-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C118 H148 N8 O22'
_chemical_formula_weight         2030.44

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

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

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

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

_cell_length_a                   10.7868(12)
_cell_length_b                   15.821(2)
_cell_length_c                   16.455(2)
_cell_angle_alpha                93.587(7)
_cell_angle_beta                 92.917(7)
_cell_angle_gamma                90.911(6)
_cell_volume                     2798.5(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9182
_cell_measurement_theta_min      2.70
_cell_measurement_theta_max      66.13

_exptl_crystal_description       Block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_F_000             1088
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.671
_shelx_estimated_absorpt_T_min   0.942
_shelx_estimated_absorpt_T_max   0.961
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            69930
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_av_R_equivalents  0.0832
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.694
_diffrn_reflns_theta_max         63.679
_diffrn_reflns_theta_full        63.680
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measured_fraction_theta_full 0.941
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_Laue_measured_fraction_full 0.941
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_point_group_measured_fraction_full 0.941
_reflns_number_total             8689
_reflns_number_gt                5918
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0151P)²+11.3190P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8689
_refine_ls_number_parameters     677
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1555
_refine_ls_R_factor_gt           0.1177
_refine_ls_wR_factor_ref         0.2797
_refine_ls_wR_factor_gt          0.2613
_refine_ls_goodness_of_fit_ref   1.256
_refine_ls_restrained_S_all      1.256
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.0568(4) 0.6326(3) 0.5297(3) 0.0615(12) Uani 1 1 d . . . . .
N1 N -0.0913(9) 0.8034(4) 0.5601(5) 0.120(3) Uani 1 1 d . . . . .
C1 C 0.2416(6) 0.5569(4) 0.5455(4) 0.0500(16) Uani 1 1 d . . . . .
O2 O 0.3276(4) 0.3909(3) 0.6869(3) 0.0614(12) Uani 1 1 d . . . . .
N2 N -0.1471(9) 0.8609(4) 0.5172(5) 0.122(3) Uani 1 1 d . . . . .
C2 C 0.1203(6) 0.5691(4) 0.5673(4) 0.0511(16) Uani 1 1 d . . . . .
C3 C 0.0685(6) 0.5190(4) 0.6236(4) 0.0500(15) Uani 1 1 d . . . . .
H3 H -0.014192 0.525888 0.635543 0.060 Uiso 1 1 calc R U . . .
C4 C 0.1380(6) 0.4587(4) 0.6624(4) 0.0474(15) Uani 1 1 d . . . . .
C5 C 0.2612(6) 0.4499(4) 0.6442(4) 0.0479(15) Uani 1 1 d . . . . .
O6 O 0.4298(5) 0.8568(3) 0.9943(3) 0.0747(15) Uani 1 1 d . . . . .
C6 C 0.3112(6) 0.4968(4) 0.5846(4) 0.0526(16) Uani 1 1 d . . . . .
H6 H 0.392632 0.487711 0.570741 0.063 Uiso 1 1 calc R U . . .
C7 C 0.0787(6) 0.4083(4) 0.7263(4) 0.0543(17) Uani 1 1 d . . . . .
H7A H -0.007042 0.394750 0.709126 0.065 Uiso 1 1 calc R U . . .
H7B H 0.122083 0.355469 0.731451 0.065 Uiso 1 1 calc R U . . .
O7 O 0.1147(5) 0.9314(3) 0.7893(3) 0.0761(15) Uani 1 1 d . . . . .
O3 O -0.1136(5) 0.5123(3) 0.7746(3) 0.0764(15) Uani 1 1 d . . . . .
N3 N -0.2025(6) 0.8206(4) 0.4518(4) 0.0667(16) Uani 1 1 d . . . . .
O4 O 0.2980(5) 0.5025(4) 0.9876(3) 0.0848(17) Uani 1 1 d . . . . .
N4 N 0.6168(7) 0.3171(4) 0.2080(4) 0.0763(18) Uani 1 1 d . . . . .
O5 O -0.0586(5) 0.7450(3) 0.9786(4) 0.0856(17) Uani 1 1 d . . . . .
C8 C 0.0837(6) 0.4580(4) 0.8079(4) 0.0495(15) Uani 1 1 d . . . . .
O8 O 0.6170(5) 0.9868(4) 0.7609(3) 0.0849(17) Uani 1 1 d . . . . .
C9 C -0.0101(6) 0.5136(4) 0.8279(4) 0.0559(17) Uani 1 1 d . . . . .
O9 O 0.2668(5) 0.9208(3) 0.5089(3) 0.0777(16) Uani 1 1 d . . . . .
C10 C 0.0022(7) 0.5670(4) 0.8984(4) 0.0597(18) Uani 1 1 d . . . . .
H10 H -0.060761 0.604424 0.910587 0.072 Uiso 1 1 calc R U . . .
O10 O 0.5226(5) 0.6286(3) 0.5634(3) 0.0768(15) Uani 1 1 d . . . . .
C11 C 0.1068(7) 0.5653(4) 0.9506(4) 0.0559(17) Uani 1 1 d . . . . .
O11 O 0.4212(11) 0.2676(7) 0.1714(8) 0.203(5) Uani 1 1 d . . . . .
C12 C 0.1971(6) 0.5060(4) 0.9330(4) 0.0577(17) Uani 1 1 d . . . . .
C13 C 0.1847(6) 0.4540(4) 0.8619(4) 0.0572(17) Uani 1 1 d . . . . .
H13 H 0.246404 0.415300 0.850476 0.069 Uiso 1 1 calc R U . . .
C14 C 0.1186(8) 0.6274(4) 1.0250(4) 0.066(2) Uani 1 1 d . . . . .
H14A H 0.181237 0.607712 1.063441 0.079 Uiso 1 1 calc R U . . .
H14B H 0.040258 0.629000 1.051435 0.079 Uiso 1 1 calc R U . . .
C18 C 0.2206(7) 0.8803(4) 0.9604(4) 0.0568(17) Uani 1 1 d . . . . .
C17 C 0.0978(7) 0.8536(4) 0.9574(4) 0.0636(19) Uani 1 1 d . . . . .
H17 H 0.036589 0.890421 0.940726 0.076 Uiso 1 1 calc R U . . .
C16 C 0.0628(7) 0.7721(4) 0.9790(5) 0.0643(19) Uani 1 1 d . . . . .
C15 C 0.1539(7) 0.7166(4) 1.0032(4) 0.0592(18) Uani 1 1 d . . . . .
C19 C 0.3102(7) 0.8255(4) 0.9878(4) 0.0610(18) Uani 1 1 d . . . . .
C20 C 0.2757(7) 0.7439(4) 1.0077(4) 0.0594(18) Uani 1 1 d . . . . .
H20 H 0.337007 0.707159 1.024397 0.071 Uiso 1 1 calc R U . . .
C21 C 0.2556(8) 0.9678(4) 0.9339(4) 0.069(2) Uani 1 1 d . . . . .
H21A H 0.314378 0.994876 0.974307 0.083 Uiso 1 1 calc R U . . .
H21B H 0.181967 1.002069 0.931767 0.083 Uiso 1 1 calc R U . . .
C22 C 0.3127(7) 0.9648(4) 0.8508(4) 0.0572(18) Uani 1 1 d . . . . .
C23 C 0.2387(7) 0.9439(4) 0.7805(4) 0.0597(18) Uani 1 1 d . . . . .
C24 C 0.2938(7) 0.9376(4) 0.7053(4) 0.0621(19) Uani 1 1 d . . . . .
H24 H 0.243983 0.923828 0.658387 0.075 Uiso 1 1 calc R U . . .
C25 C 0.4198(7) 0.9512(4) 0.6981(4) 0.0596(19) Uani 1 1 d . . . . .
C26 C 0.4912(7) 0.9733(4) 0.7690(5) 0.0631(19) Uani 1 1 d . . . . .
C27 C 0.4361(8) 0.9802(4) 0.8443(5) 0.065(2) Uani 1 1 d . . . . .
H27 H 0.485186 0.995822 0.891125 0.078 Uiso 1 1 calc R U . . .
C28 C 0.4770(7) 0.9385(4) 0.6151(4) 0.065(2) Uani 1 1 d . . . . .
H28A H 0.452569 0.984170 0.581368 0.078 Uiso 1 1 calc R U . . .
H28B H 0.566847 0.940165 0.622561 0.078 Uiso 1 1 calc R U . . .
C29 C 0.4352(7) 0.8546(4) 0.5725(4) 0.0585(18) Uani 1 1 d . . . . .
C30 C 0.3274(7) 0.8463(4) 0.5230(4) 0.0596(18) Uani 1 1 d . . . . .
C32 C 0.3463(6) 0.6942(4) 0.5095(4) 0.0516(16) Uani 1 1 d . . . . .
C31 C 0.2821(6) 0.7672(4) 0.4934(4) 0.0549(17) Uani 1 1 d . . . . .
H31 H 0.207595 0.762957 0.462282 0.066 Uiso 1 1 calc R U . . .
C33 C 0.4580(7) 0.7029(4) 0.5539(4) 0.0579(17) Uani 1 1 d . . . . .
C43 C 0.8462(6) 0.2367(4) 0.7635(5) 0.0641(19) Uani 1 1 d . . . . .
H43A H 0.877872 0.286170 0.796268 0.077 Uiso 1 1 calc R U . . .
H43B H 0.869647 0.242865 0.708030 0.077 Uiso 1 1 calc R U . . .
C42 C 0.7058(7) 0.2357(5) 0.7642(5) 0.068(2) Uani 1 1 d . . . . .
H42A H 0.673519 0.185029 0.733439 0.082 Uiso 1 1 calc R U . . .
H42B H 0.681621 0.232795 0.819926 0.082 Uiso 1 1 calc R U . . .
C41 C 0.6475(7) 0.3123(5) 0.7285(5) 0.069(2) Uani 1 1 d . . . . .
H41A H 0.683685 0.362577 0.757864 0.083 Uiso 1 1 calc R U . . .
H41B H 0.670437 0.313593 0.672343 0.083 Uiso 1 1 calc R U . . .
C40 C 0.5106(7) 0.3180(5) 0.7297(5) 0.073(2) Uani 1 1 d . . . . .
H40A H 0.487978 0.330746 0.785334 0.088 Uiso 1 1 calc R U . . .
H40B H 0.473749 0.263288 0.711446 0.088 Uiso 1 1 calc R U . . .
C39 C 0.4573(6) 0.3842(5) 0.6768(5) 0.0627(19) Uani 1 1 d . . . . .
H39A H 0.498200 0.438435 0.691557 0.075 Uiso 1 1 calc R U . . .
H39B H 0.471729 0.368914 0.620085 0.075 Uiso 1 1 calc R U . . .
C38 C -0.1827(8) 0.7379(4) 0.4543(5) 0.074(2) Uani 1 1 d . . . . .
H38 H -0.212960 0.695566 0.416444 0.088 Uiso 1 1 calc R U . . .
C37 C -0.1112(7) 0.7272(4) 0.5215(5) 0.066(2) Uani 1 1 d . . . . .
C36 C -0.0638(7) 0.6488(4) 0.5558(5) 0.066(2) Uani 1 1 d . . . . .
H36A H -0.061677 0.655089 0.614915 0.079 Uiso 1 1 calc R U . . .
H36B H -0.118878 0.601399 0.538131 0.079 Uiso 1 1 calc R U . . .
C35 C 0.2953(6) 0.6072(4) 0.4796(4) 0.0526(16) Uani 1 1 d . . . . .
H35A H 0.361411 0.575074 0.455411 0.063 Uiso 1 1 calc R U . . .
H35B H 0.231092 0.613912 0.437168 0.063 Uiso 1 1 calc R U . . .
C34 C 0.5027(7) 0.7815(4) 0.5855(4) 0.0601(18) Uani 1 1 d . . . . .
H34 H 0.578157 0.785578 0.615480 0.072 Uiso 1 1 calc R U . . .
C47 C -0.2293(7) 0.8426(5) 0.3055(5) 0.072(2) Uani 1 1 d . . . . .
H47A H -0.251663 0.783677 0.291433 0.086 Uiso 1 1 calc R U . . .
H47B H -0.273894 0.876524 0.266998 0.086 Uiso 1 1 calc R U . . .
C46 C -0.0912(7) 0.8548(5) 0.2963(5) 0.073(2) Uani 1 1 d . . . . .
H46A H -0.046963 0.816765 0.331096 0.088 Uiso 1 1 calc R U . . .
H46B H -0.067479 0.912254 0.315598 0.088 Uiso 1 1 calc R U . . .
C45 C -0.0494(7) 0.8391(5) 0.2093(5) 0.075(2) Uani 1 1 d . . . . .
H45A H -0.081275 0.784260 0.187257 0.090 Uiso 1 1 calc R U . . .
H45B H -0.084597 0.881815 0.175660 0.090 Uiso 1 1 calc R U . . .
C44 C 0.9096(7) 0.1586(5) 0.7951(5) 0.071(2) Uani 1 1 d . . . . .
H44A H 0.889259 0.153378 0.851277 0.085 Uiso 1 1 calc R U . . .
H44B H 0.876631 0.108701 0.763517 0.085 Uiso 1 1 calc R U . . .
C51 C -0.1500(9) 0.7951(7) 0.9430(9) 0.139(5) Uani 1 1 d . . . . .
H51A H -0.155674 0.847536 0.975172 0.209 Uiso 1 1 calc R U . . .
H51B H -0.228644 0.765515 0.940531 0.209 Uiso 1 1 calc R U . . .
H51C H -0.128387 0.806650 0.888823 0.209 Uiso 1 1 calc R U . . .
C50 C 0.3704(10) 0.4285(7) 0.9827(7) 0.124(4) Uani 1 1 d . . . . .
H50A H 0.316738 0.379291 0.980360 0.186 Uiso 1 1 calc R U . . .
H50B H 0.426455 0.428217 1.029881 0.186 Uiso 1 1 calc R U . . .
H50C H 0.416958 0.427826 0.934475 0.186 Uiso 1 1 calc R U . . .
C49 C -0.2197(8) 0.5555(7) 0.8005(6) 0.108(3) Uani 1 1 d . . . . .
H49A H -0.237515 0.540094 0.854265 0.162 Uiso 1 1 calc R U . . .
H49B H -0.289307 0.540204 0.763514 0.162 Uiso 1 1 calc R U . . .
H49C H -0.204448 0.615483 0.801298 0.162 Uiso 1 1 calc R U . . .
C48 C -0.2710(8) 0.8666(5) 0.3909(5) 0.077(2) Uani 1 1 d . . . . .
H48A H -0.258181 0.926948 0.403033 0.092 Uiso 1 1 calc R U . . .
H48B H -0.359069 0.853928 0.393071 0.092 Uiso 1 1 calc R U . . .
C52 C 0.5232(8) 0.8077(6) 1.0305(6) 0.095(3) Uani 1 1 d . . . . .
H52A H 0.499385 0.793406 1.083475 0.142 Uiso 1 1 calc R U . . .
H52B H 0.599897 0.839655 1.035864 0.142 Uiso 1 1 calc R U . . .
H52C H 0.533674 0.756798 0.996929 0.142 Uiso 1 1 calc R U . . .
C56 C 0.6235(8) 0.6301(5) 0.6194(5) 0.083(2) Uani 1 1 d . . . . .
H56A H 0.686630 0.667914 0.602950 0.124 Uiso 1 1 calc R U . . .
H56B H 0.656047 0.574131 0.621711 0.124 Uiso 1 1 calc R U . . .
H56C H 0.597445 0.649261 0.672248 0.124 Uiso 1 1 calc R U . . .
C57 C 0.5718(13) 0.4045(5) 0.1946(7) 0.142(5) Uani 1 1 d . . . . .
H57A H 0.485066 0.401731 0.178154 0.213 Uiso 1 1 calc R U . . .
H57B H 0.617524 0.428381 0.152755 0.213 Uiso 1 1 calc R U . . .
H57C H 0.583898 0.439372 0.244335 0.213 Uiso 1 1 calc R U . . .
C58 C 0.7421(9) 0.2978(7) 0.2340(7) 0.116(4) Uani 1 1 d . . . . .
H58A H 0.741959 0.246463 0.262104 0.174 Uiso 1 1 calc R U . . .
H58B H 0.776184 0.343407 0.269982 0.174 Uiso 1 1 calc R U . . .
H58C H 0.791591 0.290803 0.187287 0.174 Uiso 1 1 calc R U . . .
C59 C 0.5345(11) 0.2541(7) 0.1941(7) 0.104(3) Uani 1 1 d . . . . .
H59 H 0.559425 0.198826 0.200825 0.125 Uiso 1 1 calc R U . . .
C55 C 0.1703(10) 0.9190(5) 0.4480(6) 0.114(4) Uani 1 1 d . . . . .
H55A H 0.199761 0.894593 0.397823 0.171 Uiso 1 1 calc R U . . .
H55B H 0.143494 0.975623 0.440370 0.171 Uiso 1 1 calc R U . . .
H55C H 0.101978 0.885426 0.464169 0.171 Uiso 1 1 calc R U . . .
C54 C 0.6974(9) 0.9754(8) 0.8283(7) 0.131(4) Uani 1 1 d . . . . .
H54A H 0.690430 1.022004 0.867926 0.197 Uiso 1 1 calc R U . . .
H54B H 0.781169 0.972776 0.811349 0.197 Uiso 1 1 calc R U . . .
H54C H 0.675888 0.923529 0.851962 0.197 Uiso 1 1 calc R U . . .
C53 C 0.0400(8) 0.8945(6) 0.7216(5) 0.090(3) Uani 1 1 d . . . . .
H53A H 0.035467 0.933159 0.678924 0.135 Uiso 1 1 calc R U . . .
H53B H -0.042087 0.882888 0.738622 0.135 Uiso 1 1 calc R U . . .
H53C H 0.076331 0.842672 0.701914 0.135 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C2 1.385(7) . ?
O1 C36 1.413(8) . ?
N1 N2 1.320(9) . ?
N1 C37 1.337(9) . ?
C1 C2 1.388(9) . ?
C1 C6 1.391(9) . ?
C1 C35 1.517(8) . ?
O2 C5 1.389(7) . ?
O2 C39 1.422(8) . ?
N2 N3 1.328(9) . ?
C2 C3 1.389(9) . ?
C3 C4 1.388(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.384(9) . ?
C4 C7 1.519(8) . ?
C5 C6 1.390(9) . ?
O6 C19 1.372(8) . ?
O6 C52 1.412(9) . ?
C6 H6 0.9300 . ?
C7 C8 1.512(9) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
O7 C23 1.366(9) . ?
O7 C53 1.430(9) . ?
O3 C9 1.383(8) . ?
O3 C49 1.413(9) . ?
N3 C38 1.331(8) . ?
N3 C48 1.453(9) . ?
O4 C12 1.380(8) . ?
O4 C50 1.419(10) . ?
N4 C59 1.326(11) . ?
N4 C58 1.440(11) . ?
N4 C57 1.498(11) . ?
O5 C16 1.371(9) . ?
O5 C51 1.403(11) . ?
C8 C13 1.375(9) . ?
C8 C9 1.390(9) . ?
O8 C26 1.385(9) . ?
O8 C54 1.395(10) . ?
C9 C10 1.390(9) . ?
O9 C30 1.384(7) . ?
O9 C55 1.406(9) . ?
C10 C11 1.384(9) . ?
C10 H10 0.9300 . ?
O10 C33 1.388(8) . ?
O10 C56 1.389(9) . ?
C11 C12 1.392(9) . ?
C11 C14 1.520(9) . ?
O11 C59 1.285(13) . ?
C12 C13 1.386(9) . ?
C13 H13 0.9300 . ?
C14 C15 1.525(9) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C18 C17 1.381(10) . ?
C18 C19 1.386(9) . ?
C18 C21 1.524(9) . ?
C17 C16 1.410(10) . ?
C17 H17 0.9300 . ?
C16 C15 1.388(10) . ?
C15 C20 1.373(10) . ?
C19 C20 1.400(9) . ?
C20 H20 0.9300 . ?
C21 C22 1.526(10) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C27 1.360(10) . ?
C22 C23 1.390(9) . ?
C23 C24 1.399(10) . ?
C24 C25 1.385(10) . ?
C24 H24 0.9300 . ?
C25 C26 1.388(9) . ?
C25 C28 1.530(10) . ?
C26 C27 1.400(10) . ?
C27 H27 0.9300 . ?
C28 C29 1.513(9) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.386(9) . ?
C29 C34 1.398(9) . ?
C30 C31 1.386(9) . ?
C32 C33 1.377(9) . ?
C32 C31 1.389(8) . ?
C32 C35 1.517(8) . ?
C31 H31 0.9300 . ?
C33 C34 1.387(9) . ?
C43 C42 1.515(10) . ?
C43 C44 1.527(9) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C42 C41 1.512(9) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C41 C40 1.482(9) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C40 C39 1.506(9) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C38 C37 1.336(10) . ?
C38 H38 0.9300 . ?
C37 C36 1.482(9) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C34 H34 0.9300 . ?
C47 C46 1.515(10) . ?
C47 C48 1.525(11) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C46 C45 1.530(11) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C45 C44 1.513(10) 2_666 ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 H59 0.9300 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 O1 C36 116.2(5) . . ?
N2 N1 C37 108.9(7) . . ?
C2 C1 C6 118.2(6) . . ?
C2 C1 C35 120.5(6) . . ?
C6 C1 C35 121.3(6) . . ?
C5 O2 C39 119.0(5) . . ?
N1 N2 N3 107.2(6) . . ?
O1 C2 C1 116.1(6) . . ?
O1 C2 C3 123.5(6) . . ?
C1 C2 C3 120.4(6) . . ?
C4 C3 C2 121.2(6) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C5 C4 C3 118.4(6) . . ?
C5 C4 C7 122.3(6) . . ?
C3 C4 C7 119.2(6) . . ?
C4 C5 O2 116.1(5) . . ?
C4 C5 C6 120.4(6) . . ?
O2 C5 C6 123.5(6) . . ?
C19 O6 C52 118.7(6) . . ?
C5 C6 C1 121.2(6) . . ?
C5 C6 H6 119.4 . . ?
C1 C6 H6 119.4 . . ?
C8 C7 C4 110.8(5) . . ?
C8 C7 H7A 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
C23 O7 C53 118.7(6) . . ?
C9 O3 C49 117.9(6) . . ?
N2 N3 C38 109.1(6) . . ?
N2 N3 C48 121.0(6) . . ?
C38 N3 C48 129.9(7) . . ?
C12 O4 C50 117.2(7) . . ?
C59 N4 C58 118.8(9) . . ?
C59 N4 C57 116.8(9) . . ?
C58 N4 C57 124.4(8) . . ?
C16 O5 C51 118.3(7) . . ?
C13 C8 C9 118.1(6) . . ?
C13 C8 C7 121.1(6) . . ?
C9 C8 C7 120.6(6) . . ?
C26 O8 C54 117.9(7) . . ?
O3 C9 C10 123.0(6) . . ?
O3 C9 C8 116.5(6) . . ?
C10 C9 C8 120.4(6) . . ?
C30 O9 C55 118.4(6) . . ?
C11 C10 C9 121.1(6) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C33 O10 C56 118.5(6) . . ?
C10 C11 C12 118.4(6) . . ?
C10 C11 C14 119.2(6) . . ?
C12 C11 C14 122.4(7) . . ?
O4 C12 C13 122.4(6) . . ?
O4 C12 C11 117.7(6) . . ?
C13 C12 C11 120.0(6) . . ?
C8 C13 C12 121.9(6) . . ?
C8 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
C11 C14 C15 112.3(6) . . ?
C11 C14 H14A 109.1 . . ?
C15 C14 H14A 109.1 . . ?
C11 C14 H14B 109.1 . . ?
C15 C14 H14B 109.1 . . ?
H14A C14 H14B 107.9 . . ?
C17 C18 C19 118.2(6) . . ?
C17 C18 C21 120.5(7) . . ?
C19 C18 C21 121.3(7) . . ?
C18 C17 C16 121.8(7) . . ?
C18 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
O5 C16 C15 117.8(7) . . ?
O5 C16 C17 122.8(7) . . ?
C15 C16 C17 119.4(7) . . ?
C20 C15 C16 118.7(7) . . ?
C20 C15 C14 121.0(7) . . ?
C16 C15 C14 120.3(7) . . ?
O6 C19 C18 115.9(6) . . ?
O6 C19 C20 124.1(7) . . ?
C18 C19 C20 120.0(7) . . ?
C15 C20 C19 121.9(7) . . ?
C15 C20 H20 119.0 . . ?
C19 C20 H20 119.0 . . ?
C18 C21 C22 113.0(6) . . ?
C18 C21 H21A 109.0 . . ?
C22 C21 H21A 109.0 . . ?
C18 C21 H21B 109.0 . . ?
C22 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
C27 C22 C23 119.1(7) . . ?
C27 C22 C21 121.0(7) . . ?
C23 C22 C21 119.9(7) . . ?
O7 C23 C22 117.3(7) . . ?
O7 C23 C24 123.6(6) . . ?
C22 C23 C24 119.0(7) . . ?
C25 C24 C23 122.4(7) . . ?
C25 C24 H24 118.8 . . ?
C23 C24 H24 118.8 . . ?
C24 C25 C26 117.4(7) . . ?
C24 C25 C28 120.5(6) . . ?
C26 C25 C28 122.1(7) . . ?
O8 C26 C25 116.7(7) . . ?
O8 C26 C27 122.9(7) . . ?
C25 C26 C27 120.3(7) . . ?
C22 C27 C26 121.7(7) . . ?
C22 C27 H27 119.1 . . ?
C26 C27 H27 119.1 . . ?
C29 C28 C25 110.9(6) . . ?
C29 C28 H28A 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 108.1 . . ?
C30 C29 C34 117.8(6) . . ?
C30 C29 C28 122.0(6) . . ?
C34 C29 C28 120.2(6) . . ?
O9 C30 C29 115.7(6) . . ?
O9 C30 C31 123.2(6) . . ?
C29 C30 C31 121.0(6) . . ?
C33 C32 C31 118.0(6) . . ?
C33 C32 C35 120.7(6) . . ?
C31 C32 C35 121.3(6) . . ?
C30 C31 C32 121.0(6) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 H31 119.5 . . ?
C32 C33 C34 121.4(6) . . ?
C32 C33 O10 115.7(6) . . ?
C34 C33 O10 122.9(6) . . ?
C42 C43 C44 115.6(6) . . ?
C42 C43 H43A 108.4 . . ?
C44 C43 H43A 108.4 . . ?
C42 C43 H43B 108.4 . . ?
C44 C43 H43B 108.4 . . ?
H43A C43 H43B 107.4 . . ?
C41 C42 C43 113.4(6) . . ?
C41 C42 H42A 108.9 . . ?
C43 C42 H42A 108.9 . . ?
C41 C42 H42B 108.9 . . ?
C43 C42 H42B 108.9 . . ?
H42A C42 H42B 107.7 . . ?
C40 C41 C42 116.9(7) . . ?
C40 C41 H41A 108.1 . . ?
C42 C41 H41A 108.1 . . ?
C40 C41 H41B 108.1 . . ?
C42 C41 H41B 108.1 . . ?
H41A C41 H41B 107.3 . . ?
C41 C40 C39 113.5(6) . . ?
C41 C40 H40A 108.9 . . ?
C39 C40 H40A 108.9 . . ?
C41 C40 H40B 108.9 . . ?
C39 C40 H40B 108.9 . . ?
H40A C40 H40B 107.7 . . ?
O2 C39 C40 110.0(6) . . ?
O2 C39 H39A 109.7 . . ?
C40 C39 H39A 109.7 . . ?
O2 C39 H39B 109.7 . . ?
C40 C39 H39B 109.7 . . ?
H39A C39 H39B 108.2 . . ?
N3 C38 C37 107.3(7) . . ?
N3 C38 H38 126.3 . . ?
C37 C38 H38 126.3 . . ?
C38 C37 N1 107.4(7) . . ?
C38 C37 C36 130.6(7) . . ?
N1 C37 C36 121.9(7) . . ?
O1 C36 C37 110.0(6) . . ?
O1 C36 H36A 109.7 . . ?
C37 C36 H36A 109.7 . . ?
O1 C36 H36B 109.7 . . ?
C37 C36 H36B 109.7 . . ?
H36A C36 H36B 108.2 . . ?
C32 C35 C1 114.3(5) . . ?
C32 C35 H35A 108.7 . . ?
C1 C35 H35A 108.7 . . ?
C32 C35 H35B 108.7 . . ?
C1 C35 H35B 108.7 . . ?
H35A C35 H35B 107.6 . . ?
C33 C34 C29 120.6(7) . . ?
C33 C34 H34 119.7 . . ?
C29 C34 H34 119.7 . . ?
C46 C47 C48 114.0(7) . . ?
C46 C47 H47A 108.7 . . ?
C48 C47 H47A 108.7 . . ?
C46 C47 H47B 108.7 . . ?
C48 C47 H47B 108.7 . . ?
H47A C47 H47B 107.6 . . ?
C47 C46 C45 114.8(7) . . ?
C47 C46 H46A 108.6 . . ?
C45 C46 H46A 108.6 . . ?
C47 C46 H46B 108.6 . . ?
C45 C46 H46B 108.6 . . ?
H46A C46 H46B 107.6 . . ?
C44 C45 C46 112.7(6) 2_666 . ?
C44 C45 H45A 109.1 2_666 . ?
C46 C45 H45A 109.1 . . ?
C44 C45 H45B 109.1 2_666 . ?
C46 C45 H45B 109.1 . . ?
H45A C45 H45B 107.8 . . ?
C45 C44 C43 113.9(6) 2_666 . ?
C45 C44 H44A 108.8 2_666 . ?
C43 C44 H44A 108.8 . . ?
C45 C44 H44B 108.8 2_666 . ?
C43 C44 H44B 108.8 . . ?
H44A C44 H44B 107.7 . . ?
O5 C51 H51A 109.5 . . ?
O5 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
O5 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O4 C50 H50A 109.5 . . ?
O4 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
O4 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O3 C49 H49A 109.5 . . ?
O3 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
O3 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N3 C48 C47 111.1(6) . . ?
N3 C48 H48A 109.4 . . ?
C47 C48 H48A 109.4 . . ?
N3 C48 H48B 109.4 . . ?
C47 C48 H48B 109.4 . . ?
H48A C48 H48B 108.0 . . ?
O6 C52 H52A 109.5 . . ?
O6 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
O6 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O10 C56 H56A 109.5 . . ?
O10 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
O10 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N4 C57 H57A 109.5 . . ?
N4 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
N4 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N4 C58 H58A 109.5 . . ?
N4 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
N4 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O11 C59 N4 121.5(11) . . ?
O11 C59 H59 119.3 . . ?
N4 C59 H59 119.3 . . ?
O9 C55 H55A 109.5 . . ?
O9 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
O9 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O8 C54 H54A 109.5 . . ?
O8 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
O8 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O7 C53 H53A 109.5 . . ?
O7 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
O7 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 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
C37 N1 N2 N3 0.2(13) . . . . ?
C36 O1 C2 C1 -176.0(6) . . . . ?
C36 O1 C2 C3 4.3(9) . . . . ?
C6 C1 C2 O1 176.8(5) . . . . ?
C35 C1 C2 O1 -4.1(8) . . . . ?
C6 C1 C2 C3 -3.5(9) . . . . ?
C35 C1 C2 C3 175.6(6) . . . . ?
O1 C2 C3 C4 -177.0(6) . . . . ?
C1 C2 C3 C4 3.3(9) . . . . ?
C2 C3 C4 C5 0.5(9) . . . . ?
C2 C3 C4 C7 177.2(6) . . . . ?
C3 C4 C5 O2 177.7(5) . . . . ?
C7 C4 C5 O2 1.1(8) . . . . ?
C3 C4 C5 C6 -4.1(9) . . . . ?
C7 C4 C5 C6 179.3(6) . . . . ?
C39 O2 C5 C4 -174.3(6) . . . . ?
C39 O2 C5 C6 7.5(9) . . . . ?
C4 C5 C6 C1 3.9(9) . . . . ?
O2 C5 C6 C1 -178.0(6) . . . . ?
C2 C1 C6 C5 0.0(9) . . . . ?
C35 C1 C6 C5 -179.1(6) . . . . ?
C5 C4 C7 C8 94.2(7) . . . . ?
C3 C4 C7 C8 -82.3(7) . . . . ?
N1 N2 N3 C38 0.8(12) . . . . ?
N1 N2 N3 C48 -178.9(8) . . . . ?
C4 C7 C8 C13 -87.9(7) . . . . ?
C4 C7 C8 C9 87.5(7) . . . . ?
C49 O3 C9 C10 -11.9(11) . . . . ?
C49 O3 C9 C8 168.0(7) . . . . ?
C13 C8 C9 O3 -176.2(6) . . . . ?
C7 C8 C9 O3 8.2(9) . . . . ?
C13 C8 C9 C10 3.7(10) . . . . ?
C7 C8 C9 C10 -171.9(6) . . . . ?
O3 C9 C10 C11 179.1(6) . . . . ?
C8 C9 C10 C11 -0.9(10) . . . . ?
C9 C10 C11 C12 -3.0(10) . . . . ?
C9 C10 C11 C14 177.4(6) . . . . ?
C50 O4 C12 C13 -18.5(11) . . . . ?
C50 O4 C12 C11 162.6(8) . . . . ?
C10 C11 C12 O4 -177.1(6) . . . . ?
C14 C11 C12 O4 2.5(10) . . . . ?
C10 C11 C12 C13 4.0(10) . . . . ?
C14 C11 C12 C13 -176.5(6) . . . . ?
C9 C8 C13 C12 -2.7(10) . . . . ?
C7 C8 C13 C12 172.8(6) . . . . ?
O4 C12 C13 C8 -180.0(6) . . . . ?
C11 C12 C13 C8 -1.1(10) . . . . ?
C10 C11 C14 C15 -76.3(9) . . . . ?
C12 C11 C14 C15 104.2(8) . . . . ?
C19 C18 C17 C16 -1.9(11) . . . . ?
C21 C18 C17 C16 177.8(6) . . . . ?
C51 O5 C16 C15 -170.7(8) . . . . ?
C51 O5 C16 C17 10.5(12) . . . . ?
C18 C17 C16 O5 178.2(7) . . . . ?
C18 C17 C16 C15 -0.6(11) . . . . ?
O5 C16 C15 C20 -177.0(7) . . . . ?
C17 C16 C15 C20 1.8(11) . . . . ?
O5 C16 C15 C14 2.5(10) . . . . ?
C17 C16 C15 C14 -178.6(6) . . . . ?
C11 C14 C15 C20 -94.6(8) . . . . ?
C11 C14 C15 C16 85.9(9) . . . . ?
C52 O6 C19 C18 172.8(7) . . . . ?
C52 O6 C19 C20 -6.5(11) . . . . ?
C17 C18 C19 O6 -176.2(6) . . . . ?
C21 C18 C19 O6 4.1(10) . . . . ?
C17 C18 C19 C20 3.1(10) . . . . ?
C21 C18 C19 C20 -176.6(6) . . . . ?
C16 C15 C20 C19 -0.6(11) . . . . ?
C14 C15 C20 C19 179.8(6) . . . . ?
O6 C19 C20 C15 177.3(7) . . . . ?
C18 C19 C20 C15 -1.9(11) . . . . ?
C17 C18 C21 C22 -105.0(8) . . . . ?
C19 C18 C21 C22 74.7(9) . . . . ?
C18 C21 C22 C27 -107.3(8) . . . . ?
C18 C21 C22 C23 71.0(9) . . . . ?
C53 O7 C23 C22 -168.3(7) . . . . ?
C53 O7 C23 C24 12.5(10) . . . . ?
C27 C22 C23 O7 -178.0(6) . . . . ?
C21 C22 C23 O7 3.6(9) . . . . ?
C27 C22 C23 C24 1.3(10) . . . . ?
C21 C22 C23 C24 -177.1(6) . . . . ?
O7 C23 C24 C25 179.5(6) . . . . ?
C22 C23 C24 C25 0.2(10) . . . . ?
C23 C24 C25 C26 -1.2(10) . . . . ?
C23 C24 C25 C28 176.3(6) . . . . ?
C54 O8 C26 C25 -154.9(8) . . . . ?
C54 O8 C26 C27 24.6(11) . . . . ?
C24 C25 C26 O8 -179.9(6) . . . . ?
C28 C25 C26 O8 2.6(9) . . . . ?
C24 C25 C26 C27 0.6(10) . . . . ?
C28 C25 C26 C27 -176.8(6) . . . . ?
C23 C22 C27 C26 -1.9(10) . . . . ?
C21 C22 C27 C26 176.5(6) . . . . ?
O8 C26 C27 C22 -178.5(6) . . . . ?
C25 C26 C27 C22 0.9(10) . . . . ?
C24 C25 C28 C29 -48.4(9) . . . . ?
C26 C25 C28 C29 128.9(7) . . . . ?
C25 C28 C29 C30 88.0(8) . . . . ?
C25 C28 C29 C34 -89.0(8) . . . . ?
C55 O9 C30 C29 168.6(8) . . . . ?
C55 O9 C30 C31 -14.3(12) . . . . ?
C34 C29 C30 O9 -177.1(6) . . . . ?
C28 C29 C30 O9 5.7(11) . . . . ?
C34 C29 C30 C31 5.8(11) . . . . ?
C28 C29 C30 C31 -171.4(7) . . . . ?
O9 C30 C31 C32 -179.7(6) . . . . ?
C29 C30 C31 C32 -2.9(11) . . . . ?
C33 C32 C31 C30 -1.8(10) . . . . ?
C35 C32 C31 C30 178.0(6) . . . . ?
C31 C32 C33 C34 3.4(11) . . . . ?
C35 C32 C33 C34 -176.4(7) . . . . ?
C31 C32 C33 O10 -175.6(6) . . . . ?
C35 C32 C33 O10 4.6(10) . . . . ?
C56 O10 C33 C32 -168.3(7) . . . . ?
C56 O10 C33 C34 12.8(11) . . . . ?
C44 C43 C42 C41 -177.2(7) . . . . ?
C43 C42 C41 C40 -177.7(7) . . . . ?
C42 C41 C40 C39 -166.8(7) . . . . ?
C5 O2 C39 C40 178.9(6) . . . . ?
C41 C40 C39 O2 -174.8(7) . . . . ?
N2 N3 C38 C37 -1.5(10) . . . . ?
C48 N3 C38 C37 178.2(8) . . . . ?
N3 C38 C37 N1 1.6(11) . . . . ?
N3 C38 C37 C36 178.0(8) . . . . ?
N2 N1 C37 C38 -1.1(12) . . . . ?
N2 N1 C37 C36 -177.9(9) . . . . ?
C2 O1 C36 C37 170.1(6) . . . . ?
C38 C37 C36 O1 94.9(10) . . . . ?
N1 C37 C36 O1 -89.2(10) . . . . ?
C33 C32 C35 C1 75.2(8) . . . . ?
C31 C32 C35 C1 -104.7(7) . . . . ?
C2 C1 C35 C32 84.0(8) . . . . ?
C6 C1 C35 C32 -97.0(7) . . . . ?
C32 C33 C34 C29 -0.4(11) . . . . ?
O10 C33 C34 C29 178.5(7) . . . . ?
C30 C29 C34 C33 -4.2(11) . . . . ?
C28 C29 C34 C33 173.0(7) . . . . ?
C48 C47 C46 C45 -174.5(6) . . . . ?
C47 C46 C45 C44 -172.9(6) . . . 2_666 ?
C42 C43 C44 C45 178.1(7) . . . 2_666 ?
N2 N3 C48 C47 128.7(9) . . . . ?
C38 N3 C48 C47 -51.0(12) . . . . ?
C46 C47 C48 N3 -55.6(9) . . . . ?
C58 N4 C59 O11 179.4(11) . . . . ?
C57 N4 C59 O11 -1.0(16) . . . . ?

_refine_diff_density_max         0.706
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.055

