# Electronic Supplementary Material (ESI) for Soft Matter.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_io_bpben
_database_code_depnum_ccdc_archive 'CCDC 2238658'
loop_
_audit_author_name
_audit_author_address
'Debasish Haldar'
;Indian Institute of Science Education and Research Kolkata
India
;
_audit_update_record             
;
2023-01-29 deposited with the CCDC.	2023-04-04 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         '2(C34 H42 N4 O6), H2 O'
_chemical_formula_sum            'C68 H86 N8 O13'
_chemical_formula_weight         1223.45

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

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

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

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

_cell_length_a                   10.85569(8)
_cell_length_b                   25.04851(19)
_cell_length_c                   12.39611(9)
_cell_angle_alpha                90
_cell_angle_beta                 99.6153(7)
_cell_angle_gamma                90
_cell_volume                     3323.38(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9514
_cell_measurement_theta_min      2.2110
_cell_measurement_theta_max      68.257

_exptl_crystal_description       block
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_F_000             1308
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.412
_exptl_crystal_size_mid          0.352
_exptl_crystal_size_min          0.253
_exptl_absorpt_coefficient_mu    0.692
_shelx_estimated_absorpt_T_min   0.763
_shelx_estimated_absorpt_T_max   0.844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.752
_exptl_absorpt_correction_T_max  0.839
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30376
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.529
_diffrn_reflns_theta_max         68.257
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.793
_diffrn_reflns_point_group_measured_fraction_full 0.801
_reflns_number_total             12152
_reflns_number_gt                9514
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.563
_reflns_Friedel_fraction_max     0.586
_reflns_Friedel_fraction_full    0.593

_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    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0349P)²+0.5730P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00324(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 3336 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.10(6)
_chemical_absolute_configuration 'Not define'
_refine_ls_number_reflns         9643
_refine_ls_number_parameters     821
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0272
_refine_ls_R_factor_gt           0.0269
_refine_ls_wR_factor_ref         0.0679
_refine_ls_wR_factor_gt          0.0677
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_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
O12 O -0.06193(12) 0.33532(5) 0.21340(11) 0.0187(3) Uani 1 1 d . . . . .
O7 O 0.89854(12) 0.46412(6) 0.41884(10) 0.0182(3) Uani 1 1 d . . . . .
O11 O 0.12986(12) 0.34417(6) 0.16547(12) 0.0215(3) Uani 1 1 d . . . . .
O10 O 0.01691(13) 0.52462(6) 0.14262(12) 0.0221(3) Uani 1 1 d . . . . .
O9 O 0.65459(13) 0.54405(6) 0.14599(11) 0.0215(3) Uani 1 1 d . . . . .
O6 O 0.49788(13) 0.41079(6) -0.10628(11) 0.0218(3) Uani 1 1 d . . . . .
O2 O 0.61800(15) 0.68511(6) 0.41894(12) 0.0275(4) Uani 1 1 d . . . . .
O1 O 0.62169(14) 0.75692(6) 0.53144(11) 0.0239(3) Uani 1 1 d . . . . .
O5 O 0.33886(14) 0.43046(6) -0.01419(12) 0.0254(3) Uani 1 1 d . . . . .
O8 O 0.74374(13) 0.51964(6) 0.45221(12) 0.0231(3) Uani 1 1 d . . . . .
O4 O 0.54065(13) 0.41993(6) 0.23863(12) 0.0270(4) Uani 1 1 d . . . . .
O13 O 0.73327(13) 0.44055(6) 0.11783(13) 0.0255(3) Uani 1 1 d D . . . .
H13A H 0.721(3) 0.4743(8) 0.123(2) 0.038 Uiso 1 1 d D U . . .
H13B H 0.679(2) 0.4266(10) 0.152(2) 0.038 Uiso 1 1 d D U . . .
O3 O 0.44150(14) 0.61494(7) 0.61859(14) 0.0363(4) Uani 1 1 d . . . . .
N5 N 0.86073(15) 0.53913(7) 0.32268(13) 0.0170(4) Uani 1 1 d . . . . .
H5 H 0.9218 0.5301 0.2904 0.020 Uiso 1 1 calc R U . . .
N7 N 0.20125(15) 0.51112(7) 0.08053(13) 0.0165(3) Uani 1 1 d . . . . .
H7 H 0.2416 0.4882 0.0484 0.020 Uiso 1 1 calc R U . . .
N4 N 0.47226(15) 0.36257(7) 0.03981(13) 0.0186(4) Uani 1 1 d . . . . .
H4 H 0.5324 0.3427 0.0261 0.022 Uiso 1 1 calc R U . . .
N3 N 0.33593(14) 0.41385(7) 0.25916(12) 0.0164(3) Uani 1 1 d . . . . .
H3 H 0.2685 0.3964 0.2359 0.020 Uiso 1 1 calc R U . . .
N8 N -0.01414(15) 0.41076(7) 0.13602(13) 0.0166(3) Uani 1 1 d . . . . .
H8 H -0.0775 0.4249 0.1584 0.020 Uiso 1 1 calc R U . . .
N6 N 0.57254(15) 0.60886(7) 0.24086(13) 0.0180(4) Uani 1 1 d . . . . .
H6 H 0.5899 0.6313 0.2937 0.022 Uiso 1 1 calc R U . . .
N2 N 0.51554(15) 0.55313(7) 0.50793(13) 0.0185(4) Uani 1 1 d . . . . .
H2 H 0.5842 0.5429 0.4884 0.022 Uiso 1 1 calc R U . . .
N1 N 0.65782(16) 0.67619(7) 0.60315(14) 0.0199(4) Uani 1 1 d . . . . .
H1 H 0.6746 0.6922 0.6653 0.024 Uiso 1 1 calc R U . . .
C64 C 0.02547(18) 0.36166(8) 0.17015(15) 0.0167(4) Uani 1 1 d . . . . .
C49 C 0.44769(17) 0.60845(8) 0.18358(15) 0.0169(4) Uani 1 1 d . . . . .
C55 C 0.08760(18) 0.49600(8) 0.10067(15) 0.0168(4) Uani 1 1 d . . . . .
C40 C 0.82764(17) 0.50794(8) 0.40147(15) 0.0164(4) Uani 1 1 d . . . . .
C54 C 0.38607(18) 0.56045(8) 0.15548(15) 0.0157(4) Uani 1 1 d . . . . .
H54 H 0.4282 0.5282 0.1689 0.019 Uiso 1 1 calc R U . . .
C53 C 0.26076(18) 0.56113(8) 0.10704(15) 0.0158(4) Uani 1 1 d . . . . .
C5 C 0.63005(18) 0.70474(9) 0.51004(17) 0.0201(4) Uani 1 1 d . . . . .
C18 C 0.20727(18) 0.46288(9) 0.36423(15) 0.0181(4) Uani 1 1 d . . . . .
H18 H 0.1392 0.4430 0.3307 0.022 Uiso 1 1 calc R U . . .
C15 C 0.40911(18) 0.52325(8) 0.46419(15) 0.0165(4) Uani 1 1 d . . . . .
C21 C 0.43697(18) 0.39949(8) 0.21528(15) 0.0172(4) Uani 1 1 d . . . . .
C4BA C 0.66633(18) 0.57718(8) 0.21988(16) 0.0167(4) Uani 1 1 d . . . . .
C52 C 0.19784(18) 0.60914(8) 0.08435(15) 0.0186(4) Uani 1 1 d . . . . .
H52 H 0.1142 0.6094 0.0517 0.022 Uiso 1 1 calc R U . . .
C13 C 0.9500(2) 0.57745(9) 0.80557(17) 0.0230(5) Uani 1 1 d . . . . .
H13 H 0.9126 0.5662 0.8639 0.028 Uiso 1 1 calc R U . . .
C8 C 0.87519(18) 0.59712(8) 0.71047(16) 0.0183(4) Uani 1 1 d . . . . .
C30 C 0.42984(18) 0.40418(9) -0.02674(15) 0.0184(4) Uani 1 1 d . . . . .
C16 C 0.42646(18) 0.48384(8) 0.38855(15) 0.0165(4) Uani 1 1 d . . . . .
H16 H 0.5057 0.4778 0.3719 0.020 Uiso 1 1 calc R U . . .
C14 C 0.52564(19) 0.59596(9) 0.57683(16) 0.0203(4) Uani 1 1 d . . . . .
C51 C 0.26108(19) 0.65660(9) 0.11098(16) 0.0206(4) Uani 1 1 d . . . . .
H51 H 0.2198 0.6889 0.0952 0.025 Uiso 1 1 calc R U . . .
C22 C 0.41301(18) 0.35267(8) 0.13449(16) 0.0177(4) Uani 1 1 d . . . . .
H22 H 0.3227 0.3492 0.1101 0.021 Uiso 1 1 calc R U . . .
C58 C -0.0571(2) 0.38711(9) -0.10072(15) 0.0222(5) Uani 1 1 d . . . . .
C41 C 0.79251(18) 0.58812(8) 0.29268(15) 0.0166(4) Uani 1 1 d . . . . .
H41 H 0.7767 0.6056 0.3598 0.020 Uiso 1 1 calc R U . . .
C19 C 0.19186(19) 0.50174(9) 0.44009(16) 0.0207(4) Uani 1 1 d . . . . .
H19 H 0.1127 0.5075 0.4572 0.025 Uiso 1 1 calc R U . . .
C24 C 0.4246(2) 0.24966(9) 0.13368(16) 0.0200(4) Uani 1 1 d . . . . .
C43 C 0.97775(18) 0.65162(9) 0.30862(15) 0.0186(4) Uani 1 1 d . . . . .
C7 C 0.73447(18) 0.59440(9) 0.70198(16) 0.0196(4) Uani 1 1 d . . . . .
H7A H 0.7114 0.6128 0.7645 0.023 Uiso 1 1 calc R U . . .
H7B H 0.7106 0.5573 0.7068 0.023 Uiso 1 1 calc R U . . .
C42 C 0.86926(19) 0.62646(8) 0.23322(16) 0.0189(4) Uani 1 1 d . . . . .
H42A H 0.9011 0.6070 0.1760 0.023 Uiso 1 1 calc R U . . .
H42B H 0.8148 0.6545 0.1987 0.023 Uiso 1 1 calc R U . . .
C17 C 0.32606(17) 0.45375(8) 0.33820(14) 0.0157(4) Uani 1 1 d . . . . .
C68 C 0.07147(19) 0.26643(9) 0.32098(18) 0.0243(5) Uani 1 1 d . . . . .
H68A H 0.1430 0.2699 0.2853 0.036 Uiso 1 1 calc R U . . .
H68B H 0.0681 0.2308 0.3489 0.036 Uiso 1 1 calc R U . . .
H68C H 0.0778 0.2915 0.3803 0.036 Uiso 1 1 calc R U . . .
C65 C -0.04674(19) 0.27767(8) 0.23924(17) 0.0206(4) Uani 1 1 d . . . . .
C57 C -0.03056(19) 0.44232(8) -0.05400(15) 0.0203(4) Uani 1 1 d . . . . .
H57A H -0.1087 0.4601 -0.0489 0.024 Uiso 1 1 calc R U . . .
H57B H 0.0123 0.4631 -0.1025 0.024 Uiso 1 1 calc R U . . .
C31 C 0.4725(2) 0.45651(9) -0.18298(16) 0.0233(5) Uani 1 1 d . . . . .
C45 C 1.0578(2) 0.72229(9) 0.43392(17) 0.0274(5) Uani 1 1 d . . . . .
H45 H 1.0437 0.7529 0.4724 0.033 Uiso 1 1 calc R U . . .
C44 C 0.9589(2) 0.69719(9) 0.36701(16) 0.0220(4) Uani 1 1 d . . . . .
H44 H 0.8788 0.7113 0.3614 0.026 Uiso 1 1 calc R U . . .
C35 C 0.88502(19) 0.42737(9) 0.51015(16) 0.0210(4) Uani 1 1 d . . . . .
C50 C 0.38562(19) 0.65644(9) 0.16102(16) 0.0197(4) Uani 1 1 d . . . . .
H50 H 0.4271 0.6885 0.1793 0.024 Uiso 1 1 calc R U . . .
C20 C 0.29097(18) 0.53232(9) 0.49136(16) 0.0192(4) Uani 1 1 d . . . . .
H20 H 0.2792 0.5582 0.5425 0.023 Uiso 1 1 calc R U . . .
C9 C 0.93515(19) 0.61469(9) 0.62670(16) 0.0218(4) Uani 1 1 d . . . . .
H9 H 0.8879 0.6283 0.5632 0.026 Uiso 1 1 calc R U . . .
C6 C 0.65917(18) 0.61817(8) 0.59793(16) 0.0179(4) Uani 1 1 d . . . . .
H6A H 0.6999 0.6078 0.5363 0.022 Uiso 1 1 calc R U . . .
C56 C 0.05128(17) 0.43950(8) 0.06112(15) 0.0163(4) Uani 1 1 d . . . . .
H56 H 0.1278 0.4198 0.0549 0.020 Uiso 1 1 calc R U . . .
C47 C 1.19709(19) 0.65560(10) 0.38666(17) 0.0245(5) Uani 1 1 d . . . . .
H47 H 1.2772 0.6414 0.3932 0.029 Uiso 1 1 calc R U . . .
C1 C 0.5870(2) 0.79580(9) 0.44184(17) 0.0226(4) Uani 1 1 d . . . . .
C48 C 1.09774(19) 0.63055(9) 0.32029(16) 0.0215(4) Uani 1 1 d . . . . .
H48 H 1.1118 0.5994 0.2834 0.026 Uiso 1 1 calc R U . . .
C10 C 1.0645(2) 0.61233(9) 0.63564(18) 0.0251(5) Uani 1 1 d . . . . .
H10 H 1.1026 0.6244 0.5783 0.030 Uiso 1 1 calc R U . . .
C11 C 1.1367(2) 0.59217(9) 0.72929(18) 0.0271(5) Uani 1 1 d . . . . .
H11 H 1.2232 0.5905 0.7353 0.033 Uiso 1 1 calc R U . . .
C27 C 0.3537(2) 0.15221(10) 0.03285(18) 0.0292(5) Uani 1 1 d . . . . .
H27 H 0.3299 0.1198 -0.0009 0.035 Uiso 1 1 calc R U . . .
C12 C 1.0788(2) 0.57461(10) 0.81366(18) 0.0282(5) Uani 1 1 d . . . . .
H12 H 1.1266 0.5607 0.8766 0.034 Uiso 1 1 calc R U . . .
C23 C 0.46160(19) 0.30145(8) 0.19451(16) 0.0204(4) Uani 1 1 d . . . . .
H23A H 0.5521 0.3032 0.2105 0.024 Uiso 1 1 calc R U . . .
H23B H 0.4315 0.3003 0.2639 0.024 Uiso 1 1 calc R U . . .
C59 C -0.1720(2) 0.36274(10) -0.10248(17) 0.0264(5) Uani 1 1 d . . . . .
H59 H -0.2350 0.3806 -0.0747 0.032 Uiso 1 1 calc R U . . .
C46 C 1.1767(2) 0.70147(10) 0.44279(17) 0.0273(5) Uani 1 1 d . . . . .
H46 H 1.2432 0.7184 0.4866 0.033 Uiso 1 1 calc R U . . .
C3 C 0.5965(2) 0.84848(9) 0.50263(18) 0.0286(5) Uani 1 1 d . . . . .
H3A H 0.5393 0.8485 0.5539 0.043 Uiso 1 1 calc R U . . .
H3B H 0.5760 0.8771 0.4514 0.043 Uiso 1 1 calc R U . . .
H3C H 0.6802 0.8531 0.5411 0.043 Uiso 1 1 calc R U . . .
C66 C -0.0500(2) 0.24689(10) 0.13258(19) 0.0300(5) Uani 1 1 d . . . . .
H66A H -0.1272 0.2541 0.0846 0.045 Uiso 1 1 calc R U . . .
H66B H -0.0438 0.2093 0.1479 0.045 Uiso 1 1 calc R U . . .
H66C H 0.0188 0.2578 0.0982 0.045 Uiso 1 1 calc R U . . .
C33 C 0.5700(2) 0.44887(10) -0.25614(18) 0.0294(5) Uani 1 1 d . . . . .
H33A H 0.6519 0.4533 -0.2138 0.044 Uiso 1 1 calc R U . . .
H33B H 0.5574 0.4749 -0.3138 0.044 Uiso 1 1 calc R U . . .
H33C H 0.5624 0.4137 -0.2871 0.044 Uiso 1 1 calc R U . . .
C38 C 0.9105(2) 0.45694(10) 0.61854(18) 0.0333(5) Uani 1 1 d . . . . .
H38A H 0.9889 0.4754 0.6247 0.050 Uiso 1 1 calc R U . . .
H38B H 0.9139 0.4319 0.6775 0.050 Uiso 1 1 calc R U . . .
H38C H 0.8449 0.4823 0.6219 0.050 Uiso 1 1 calc R U . . .
C28 C 0.4756(2) 0.16135(10) 0.0771(2) 0.0325(5) Uani 1 1 d . . . . .
H28 H 0.5353 0.1351 0.0734 0.039 Uiso 1 1 calc R U . . .
C60 C -0.1937(2) 0.31170(10) -0.14567(18) 0.0327(6) Uani 1 1 d . . . . .
H60 H -0.2713 0.2958 -0.1470 0.039 Uiso 1 1 calc R U . . .
C32 C 0.3413(2) 0.45267(10) -0.24830(18) 0.0307(5) Uani 1 1 d . . . . .
H32A H 0.3285 0.4176 -0.2796 0.046 Uiso 1 1 calc R U . . .
H32B H 0.3312 0.4788 -0.3057 0.046 Uiso 1 1 calc R U . . .
H32C H 0.2814 0.4591 -0.2009 0.046 Uiso 1 1 calc R U . . .
C63 C 0.0360(2) 0.35913(10) -0.14097(19) 0.0300(5) Uani 1 1 d . . . . .
H63 H 0.1141 0.3747 -0.1392 0.036 Uiso 1 1 calc R U . . .
C61 C -0.1009(3) 0.28437(11) -0.18661(19) 0.0367(6) Uani 1 1 d . . . . .
H61 H -0.1158 0.2503 -0.2157 0.044 Uiso 1 1 calc R U . . .
C36 C 0.9867(2) 0.38651(10) 0.50372(19) 0.0288(5) Uani 1 1 d . . . . .
H36A H 0.9730 0.3702 0.4327 0.043 Uiso 1 1 calc R U . . .
H36B H 0.9847 0.3596 0.5587 0.043 Uiso 1 1 calc R U . . .
H36C H 1.0666 0.4039 0.5158 0.043 Uiso 1 1 calc R U . . .
C67 C -0.16258(19) 0.26602(10) 0.28819(19) 0.0269(5) Uani 1 1 d . . . . .
H67A H -0.1612 0.2870 0.3532 0.040 Uiso 1 1 calc R U . . .
H67B H -0.1645 0.2288 0.3063 0.040 Uiso 1 1 calc R U . . .
H67C H -0.2355 0.2749 0.2361 0.040 Uiso 1 1 calc R U . . .
C25 C 0.3006(2) 0.23979(10) 0.0883(2) 0.0315(5) Uani 1 1 d . . . . .
H25 H 0.2405 0.2659 0.0914 0.038 Uiso 1 1 calc R U . . .
C29 C 0.5109(2) 0.20992(10) 0.12765(19) 0.0304(5) Uani 1 1 d . . . . .
H29 H 0.5942 0.2156 0.1579 0.036 Uiso 1 1 calc R U . . .
C26 C 0.2662(2) 0.19139(11) 0.0386(2) 0.0380(6) Uani 1 1 d . . . . .
H26 H 0.1830 0.1853 0.0088 0.046 Uiso 1 1 calc R U . . .
C2 C 0.4539(2) 0.78546(10) 0.3867(2) 0.0359(6) Uani 1 1 d . . . . .
H2A H 0.4496 0.7517 0.3496 0.054 Uiso 1 1 calc R U . . .
H2B H 0.4276 0.8133 0.3347 0.054 Uiso 1 1 calc R U . . .
H2C H 0.4001 0.7848 0.4407 0.054 Uiso 1 1 calc R U . . .
C34 C 0.4939(3) 0.50897(10) -0.1206(2) 0.0363(6) Uani 1 1 d . . . . .
H34A H 0.4302 0.5137 -0.0763 0.054 Uiso 1 1 calc R U . . .
H34B H 0.4908 0.5380 -0.1716 0.054 Uiso 1 1 calc R U . . .
H34C H 0.5743 0.5083 -0.0746 0.054 Uiso 1 1 calc R U . . .
C37 C 0.7570(2) 0.40147(10) 0.4896(2) 0.0356(6) Uani 1 1 d . . . . .
H37A H 0.6946 0.4276 0.4979 0.053 Uiso 1 1 calc R U . . .
H37B H 0.7543 0.3731 0.5412 0.053 Uiso 1 1 calc R U . . .
H37C H 0.7410 0.3873 0.4166 0.053 Uiso 1 1 calc R U . . .
C4 C 0.6795(3) 0.79426(10) 0.3632(2) 0.0382(6) Uani 1 1 d . . . . .
H4A H 0.7629 0.7969 0.4034 0.057 Uiso 1 1 calc R U . . .
H4B H 0.6638 0.8236 0.3130 0.057 Uiso 1 1 calc R U . . .
H4C H 0.6704 0.7613 0.3232 0.057 Uiso 1 1 calc R U . . .
C62 C 0.0138(3) 0.30818(10) -0.1837(2) 0.0372(6) Uani 1 1 d . . . . .
H62 H 0.0769 0.2900 -0.2107 0.045 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
O12 C64 1.339(2) . ?
O12 C65 1.482(2) . ?
O7 C40 1.337(2) . ?
O7 C35 1.485(2) . ?
O11 C64 1.225(2) . ?
O10 C55 1.227(2) . ?
O9 C4BA 1.227(2) . ?
O6 C30 1.337(2) . ?
O6 C31 1.485(2) . ?
O2 C5 1.219(3) . ?
O1 C5 1.340(3) . ?
O1 C1 1.478(2) . ?
O5 C30 1.218(2) . ?
O8 C40 1.226(2) . ?
O4 C21 1.226(2) . ?
O13 H13A 0.86(2) . ?
O13 H13B 0.858(19) . ?
O3 C14 1.219(2) . ?
N5 C40 1.346(3) . ?
N5 C41 1.449(3) . ?
N5 H5 0.8600 . ?
N7 C55 1.353(3) . ?
N7 C53 1.423(3) . ?
N7 H7 0.8600 . ?
N4 C30 1.361(3) . ?
N4 C22 1.451(2) . ?
N4 H4 0.8600 . ?
N3 C21 1.352(2) . ?
N3 C17 1.416(2) . ?
N3 H3 0.8600 . ?
N8 C64 1.348(3) . ?
N8 C56 1.451(2) . ?
N8 H8 0.8600 . ?
N6 C4BA 1.350(3) . ?
N6 C49 1.421(2) . ?
N6 H6 0.8600 . ?
N2 C14 1.364(3) . ?
N2 C15 1.407(3) . ?
N2 H2 0.8600 . ?
N1 C5 1.348(3) . ?
N1 C6 1.455(3) . ?
N1 H1 0.8600 . ?
C49 C50 1.384(3) . ?
C49 C54 1.392(3) . ?
C55 C56 1.528(3) . ?
C54 C53 1.392(3) . ?
C54 H54 0.9300 . ?
C53 C52 1.388(3) . ?
C18 C19 1.383(3) . ?
C18 C17 1.399(3) . ?
C18 H18 0.9300 . ?
C15 C16 1.396(3) . ?
C15 C20 1.398(3) . ?
C21 C22 1.536(3) . ?
C4BA C41 1.534(3) . ?
C52 C51 1.385(3) . ?
C52 H52 0.9300 . ?
C13 C12 1.387(3) . ?
C13 C8 1.404(3) . ?
C13 H13 0.9300 . ?
C8 C9 1.386(3) . ?
C8 C7 1.515(3) . ?
C16 C17 1.385(3) . ?
C16 H16 0.9300 . ?
C14 C6 1.534(3) . ?
C51 C50 1.390(3) . ?
C51 H51 0.9300 . ?
C22 C23 1.532(3) . ?
C22 H22 0.9800 . ?
C58 C59 1.386(3) . ?
C58 C63 1.389(3) . ?
C58 C57 1.508(3) . ?
C41 C42 1.538(3) . ?
C41 H41 0.9800 . ?
C19 C20 1.386(3) . ?
C19 H19 0.9300 . ?
C24 C29 1.378(3) . ?
C24 C25 1.392(3) . ?
C24 C23 1.520(3) . ?
C43 C44 1.385(3) . ?
C43 C48 1.390(3) . ?
C43 C42 1.513(3) . ?
C7 C6 1.528(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C68 C65 1.523(3) . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C65 C67 1.513(3) . ?
C65 C66 1.526(3) . ?
C57 C56 1.552(2) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C31 C33 1.517(3) . ?
C31 C32 1.519(3) . ?
C31 C34 1.523(3) . ?
C45 C46 1.380(3) . ?
C45 C44 1.392(3) . ?
C45 H45 0.9300 . ?
C44 H44 0.9300 . ?
C35 C37 1.516(3) . ?
C35 C36 1.517(3) . ?
C35 C38 1.519(3) . ?
C50 H50 0.9300 . ?
C20 H20 0.9300 . ?
C9 C10 1.391(3) . ?
C9 H9 0.9300 . ?
C6 H6A 0.9800 . ?
C56 H56 0.9800 . ?
C47 C46 1.380(3) . ?
C47 C48 1.392(3) . ?
C47 H47 0.9300 . ?
C1 C4 1.512(3) . ?
C1 C3 1.515(3) . ?
C1 C2 1.514(3) . ?
C48 H48 0.9300 . ?
C10 C11 1.383(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.379(3) . ?
C11 H11 0.9300 . ?
C27 C28 1.365(4) . ?
C27 C26 1.376(4) . ?
C27 H27 0.9300 . ?
C12 H12 0.9300 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C59 C60 1.391(3) . ?
C59 H59 0.9300 . ?
C46 H46 0.9300 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C28 C29 1.393(3) . ?
C28 H28 0.9300 . ?
C60 C61 1.383(4) . ?
C60 H60 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C63 C62 1.387(3) . ?
C63 H63 0.9300 . ?
C61 C62 1.375(4) . ?
C61 H61 0.9300 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C25 C26 1.383(3) . ?
C25 H25 0.9300 . ?
C29 H29 0.9300 . ?
C26 H26 0.9300 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C62 H62 0.9300 . ?

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
C64 O12 C65 120.39(16) . . ?
C40 O7 C35 120.26(15) . . ?
C30 O6 C31 120.09(16) . . ?
C5 O1 C1 120.74(16) . . ?
H13A O13 H13B 104(2) . . ?
C40 N5 C41 119.41(16) . . ?
C40 N5 H5 120.3 . . ?
C41 N5 H5 120.3 . . ?
C55 N7 C53 126.64(17) . . ?
C55 N7 H7 116.7 . . ?
C53 N7 H7 116.7 . . ?
C30 N4 C22 118.06(17) . . ?
C30 N4 H4 121.0 . . ?
C22 N4 H4 121.0 . . ?
C21 N3 C17 128.78(17) . . ?
C21 N3 H3 115.6 . . ?
C17 N3 H3 115.6 . . ?
C64 N8 C56 119.27(16) . . ?
C64 N8 H8 120.4 . . ?
C56 N8 H8 120.4 . . ?
C4BA N6 C49 125.92(16) . . ?
C4BA N6 H6 117.0 . . ?
C49 N6 H6 117.0 . . ?
C14 N2 C15 129.39(17) . . ?
C14 N2 H2 115.3 . . ?
C15 N2 H2 115.3 . . ?
C5 N1 C6 119.62(17) . . ?
C5 N1 H1 120.2 . . ?
C6 N1 H1 120.2 . . ?
O11 C64 O12 124.44(19) . . ?
O11 C64 N8 124.10(19) . . ?
O12 C64 N8 111.42(16) . . ?
C50 C49 C54 120.17(17) . . ?
C50 C49 N6 119.11(18) . . ?
C54 C49 N6 120.64(18) . . ?
O10 C55 N7 124.65(19) . . ?
O10 C55 C56 122.06(18) . . ?
N7 C55 C56 113.24(17) . . ?
O8 C40 O7 124.80(18) . . ?
O8 C40 N5 123.02(19) . . ?
O7 C40 N5 112.16(16) . . ?
C49 C54 C53 119.44(19) . . ?
C49 C54 H54 120.3 . . ?
C53 C54 H54 120.3 . . ?
C52 C53 C54 120.67(18) . . ?
C52 C53 N7 121.79(16) . . ?
C54 C53 N7 117.53(18) . . ?
O2 C5 O1 125.2(2) . . ?
O2 C5 N1 123.6(2) . . ?
O1 C5 N1 111.15(17) . . ?
C19 C18 C17 119.52(18) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C16 C15 C20 120.59(18) . . ?
C16 C15 N2 116.16(17) . . ?
C20 C15 N2 123.23(18) . . ?
O4 C21 N3 124.64(19) . . ?
O4 C21 C22 121.43(17) . . ?
N3 C21 C22 113.89(16) . . ?
O9 C4BA N6 123.63(18) . . ?
O9 C4BA C41 122.10(17) . . ?
N6 C4BA C41 114.19(16) . . ?
C51 C52 C53 119.20(17) . . ?
C51 C52 H52 120.4 . . ?
C53 C52 H52 120.4 . . ?
C12 C13 C8 120.9(2) . . ?
C12 C13 H13 119.6 . . ?
C8 C13 H13 119.6 . . ?
C9 C8 C13 117.54(19) . . ?
C9 C8 C7 123.80(17) . . ?
C13 C8 C7 118.51(18) . . ?
O5 C30 O6 125.91(19) . . ?
O5 C30 N4 122.40(18) . . ?
O6 C30 N4 111.66(17) . . ?
C17 C16 C15 120.22(18) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
O3 C14 N2 125.79(19) . . ?
O3 C14 C6 122.68(18) . . ?
N2 C14 C6 111.52(17) . . ?
C52 C51 C50 120.68(19) . . ?
C52 C51 H51 119.7 . . ?
C50 C51 H51 119.7 . . ?
N4 C22 C23 111.89(17) . . ?
N4 C22 C21 110.33(16) . . ?
C23 C22 C21 108.41(16) . . ?
N4 C22 H22 108.7 . . ?
C23 C22 H22 108.7 . . ?
C21 C22 H22 108.7 . . ?
C59 C58 C63 118.6(2) . . ?
C59 C58 C57 121.5(2) . . ?
C63 C58 C57 119.8(2) . . ?
N5 C41 C4BA 111.56(16) . . ?
N5 C41 C42 110.93(16) . . ?
C4BA C41 C42 109.37(15) . . ?
N5 C41 H41 108.3 . . ?
C4BA C41 H41 108.3 . . ?
C42 C41 H41 108.3 . . ?
C18 C19 C20 121.88(19) . . ?
C18 C19 H19 119.1 . . ?
C20 C19 H19 119.1 . . ?
C29 C24 C25 118.1(2) . . ?
C29 C24 C23 121.18(19) . . ?
C25 C24 C23 120.63(19) . . ?
C44 C43 C48 118.45(19) . . ?
C44 C43 C42 119.87(19) . . ?
C48 C43 C42 121.67(19) . . ?
C8 C7 C6 115.61(16) . . ?
C8 C7 H7A 108.4 . . ?
C6 C7 H7A 108.4 . . ?
C8 C7 H7B 108.4 . . ?
C6 C7 H7B 108.4 . . ?
H7A C7 H7B 107.4 . . ?
C43 C42 C41 113.09(16) . . ?
C43 C42 H42A 109.0 . . ?
C41 C42 H42A 109.0 . . ?
C43 C42 H42B 109.0 . . ?
C41 C42 H42B 109.0 . . ?
H42A C42 H42B 107.8 . . ?
C16 C17 C18 119.55(18) . . ?
C16 C17 N3 123.44(17) . . ?
C18 C17 N3 117.00(17) . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
O12 C65 C67 101.81(16) . . ?
O12 C65 C68 112.01(16) . . ?
C67 C65 C68 111.22(17) . . ?
O12 C65 C66 108.63(17) . . ?
C67 C65 C66 110.44(18) . . ?
C68 C65 C66 112.24(18) . . ?
C58 C57 C56 110.77(16) . . ?
C58 C57 H57A 109.5 . . ?
C56 C57 H57A 109.5 . . ?
C58 C57 H57B 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 108.1 . . ?
O6 C31 C33 102.24(17) . . ?
O6 C31 C32 110.49(17) . . ?
C33 C31 C32 111.05(17) . . ?
O6 C31 C34 110.13(16) . . ?
C33 C31 C34 110.45(19) . . ?
C32 C31 C34 112.1(2) . . ?
C46 C45 C44 119.7(2) . . ?
C46 C45 H45 120.2 . . ?
C44 C45 H45 120.2 . . ?
C43 C44 C45 121.1(2) . . ?
C43 C44 H44 119.4 . . ?
C45 C44 H44 119.4 . . ?
O7 C35 C37 109.97(17) . . ?
O7 C35 C36 102.28(16) . . ?
C37 C35 C36 110.91(19) . . ?
O7 C35 C38 110.21(17) . . ?
C37 C35 C38 112.57(19) . . ?
C36 C35 C38 110.42(18) . . ?
C49 C50 C51 119.82(19) . . ?
C49 C50 H50 120.1 . . ?
C51 C50 H50 120.1 . . ?
C19 C20 C15 118.24(19) . . ?
C19 C20 H20 120.9 . . ?
C15 C20 H20 120.9 . . ?
C8 C9 C10 121.39(19) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
N1 C6 C7 111.08(16) . . ?
N1 C6 C14 110.71(17) . . ?
C7 C6 C14 111.09(16) . . ?
N1 C6 H6A 107.9 . . ?
C7 C6 H6A 107.9 . . ?
C14 C6 H6A 107.9 . . ?
N8 C56 C55 112.45(16) . . ?
N8 C56 C57 110.18(15) . . ?
C55 C56 C57 109.29(16) . . ?
N8 C56 H56 108.3 . . ?
C55 C56 H56 108.3 . . ?
C57 C56 H56 108.3 . . ?
C46 C47 C48 120.0(2) . . ?
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
O1 C1 C4 110.79(18) . . ?
O1 C1 C3 102.27(16) . . ?
C4 C1 C3 110.23(19) . . ?
O1 C1 C2 109.32(18) . . ?
C4 C1 C2 113.0(2) . . ?
C3 C1 C2 110.74(19) . . ?
C43 C48 C47 120.7(2) . . ?
C43 C48 H48 119.7 . . ?
C47 C48 H48 119.7 . . ?
C11 C10 C9 120.4(2) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C12 C11 C10 119.1(2) . . ?
C12 C11 H11 120.5 . . ?
C10 C11 H11 120.5 . . ?
C28 C27 C26 119.4(2) . . ?
C28 C27 H27 120.3 . . ?
C26 C27 H27 120.3 . . ?
C11 C12 C13 120.7(2) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C24 C23 C22 115.65(16) . . ?
C24 C23 H23A 108.4 . . ?
C22 C23 H23A 108.4 . . ?
C24 C23 H23B 108.4 . . ?
C22 C23 H23B 108.4 . . ?
H23A C23 H23B 107.4 . . ?
C58 C59 C60 120.3(2) . . ?
C58 C59 H59 119.9 . . ?
C60 C59 H59 119.9 . . ?
C45 C46 C47 120.1(2) . . ?
C45 C46 H46 120.0 . . ?
C47 C46 H46 120.0 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C27 C28 C29 120.2(2) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C61 C60 C59 120.7(2) . . ?
C61 C60 H60 119.7 . . ?
C59 C60 H60 119.7 . . ?
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 . . ?
C62 C63 C58 120.7(2) . . ?
C62 C63 H63 119.6 . . ?
C58 C63 H63 119.6 . . ?
C62 C61 C60 119.2(2) . . ?
C62 C61 H61 120.4 . . ?
C60 C61 H61 120.4 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C26 C25 C24 120.5(2) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C24 C29 C28 121.1(2) . . ?
C24 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
C27 C26 C25 120.8(2) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C61 C62 C63 120.5(2) . . ?
C61 C62 H62 119.8 . . ?
C63 C62 H62 119.8 . . ?

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
C65 O12 C64 O11 -12.5(3) . . . . ?
C65 O12 C64 N8 169.81(15) . . . . ?
C56 N8 C64 O11 19.1(3) . . . . ?
C56 N8 C64 O12 -163.23(16) . . . . ?
C4BA N6 C49 C50 -140.2(2) . . . . ?
C4BA N6 C49 C54 43.1(3) . . . . ?
C53 N7 C55 O10 2.4(3) . . . . ?
C53 N7 C55 C56 179.79(16) . . . . ?
C35 O7 C40 O8 -4.6(3) . . . . ?
C35 O7 C40 N5 173.88(16) . . . . ?
C41 N5 C40 O8 -2.1(3) . . . . ?
C41 N5 C40 O7 179.40(15) . . . . ?
C50 C49 C54 C53 -1.6(3) . . . . ?
N6 C49 C54 C53 175.01(17) . . . . ?
C49 C54 C53 C52 1.5(3) . . . . ?
C49 C54 C53 N7 -179.48(16) . . . . ?
C55 N7 C53 C52 -46.7(3) . . . . ?
C55 N7 C53 C54 134.2(2) . . . . ?
C1 O1 C5 O2 4.4(3) . . . . ?
C1 O1 C5 N1 -177.53(17) . . . . ?
C6 N1 C5 O2 -7.8(3) . . . . ?
C6 N1 C5 O1 174.10(17) . . . . ?
C14 N2 C15 C16 175.16(19) . . . . ?
C14 N2 C15 C20 -3.4(3) . . . . ?
C17 N3 C21 O4 0.1(3) . . . . ?
C17 N3 C21 C22 177.77(17) . . . . ?
C49 N6 C4BA O9 1.1(3) . . . . ?
C49 N6 C4BA C41 177.84(17) . . . . ?
C54 C53 C52 C51 -0.3(3) . . . . ?
N7 C53 C52 C51 -179.30(18) . . . . ?
C12 C13 C8 C9 -1.6(3) . . . . ?
C12 C13 C8 C7 174.2(2) . . . . ?
C31 O6 C30 O5 6.0(3) . . . . ?
C31 O6 C30 N4 -175.65(16) . . . . ?
C22 N4 C30 O5 -5.7(3) . . . . ?
C22 N4 C30 O6 175.92(16) . . . . ?
C20 C15 C16 C17 1.0(3) . . . . ?
N2 C15 C16 C17 -177.65(17) . . . . ?
C15 N2 C14 O3 4.1(3) . . . . ?
C15 N2 C14 C6 -176.54(19) . . . . ?
C53 C52 C51 C50 -0.8(3) . . . . ?
C30 N4 C22 C23 174.21(17) . . . . ?
C30 N4 C22 C21 -65.0(2) . . . . ?
O4 C21 C22 N4 -44.1(3) . . . . ?
N3 C21 C22 N4 138.13(17) . . . . ?
O4 C21 C22 C23 78.8(2) . . . . ?
N3 C21 C22 C23 -99.02(19) . . . . ?
C40 N5 C41 C4BA -77.3(2) . . . . ?
C40 N5 C41 C42 160.45(17) . . . . ?
O9 C4BA C41 N5 -41.3(3) . . . . ?
N6 C4BA C41 N5 141.84(17) . . . . ?
O9 C4BA C41 C42 81.8(2) . . . . ?
N6 C4BA C41 C42 -95.1(2) . . . . ?
C17 C18 C19 C20 0.2(3) . . . . ?
C9 C8 C7 C6 -6.4(3) . . . . ?
C13 C8 C7 C6 178.08(19) . . . . ?
C44 C43 C42 C41 -84.9(2) . . . . ?
C48 C43 C42 C41 95.9(2) . . . . ?
N5 C41 C42 C43 -72.6(2) . . . . ?
C4BA C41 C42 C43 163.97(17) . . . . ?
C15 C16 C17 C18 -0.4(3) . . . . ?
C15 C16 C17 N3 178.72(17) . . . . ?
C19 C18 C17 C16 -0.2(3) . . . . ?
C19 C18 C17 N3 -179.38(18) . . . . ?
C21 N3 C17 C16 -3.4(3) . . . . ?
C21 N3 C17 C18 175.80(19) . . . . ?
C64 O12 C65 C67 178.33(16) . . . . ?
C64 O12 C65 C68 59.4(2) . . . . ?
C64 O12 C65 C66 -65.1(2) . . . . ?
C59 C58 C57 C56 103.4(2) . . . . ?
C63 C58 C57 C56 -75.1(2) . . . . ?
C30 O6 C31 C33 179.24(17) . . . . ?
C30 O6 C31 C32 -62.5(2) . . . . ?
C30 O6 C31 C34 61.8(2) . . . . ?
C48 C43 C44 C45 1.6(3) . . . . ?
C42 C43 C44 C45 -177.65(19) . . . . ?
C46 C45 C44 C43 -0.2(3) . . . . ?
C40 O7 C35 C37 65.6(2) . . . . ?
C40 O7 C35 C36 -176.46(16) . . . . ?
C40 O7 C35 C38 -59.0(2) . . . . ?
C54 C49 C50 C51 0.5(3) . . . . ?
N6 C49 C50 C51 -176.11(18) . . . . ?
C52 C51 C50 C49 0.7(3) . . . . ?
C18 C19 C20 C15 0.3(3) . . . . ?
C16 C15 C20 C19 -0.9(3) . . . . ?
N2 C15 C20 C19 177.61(18) . . . . ?
C13 C8 C9 C10 0.8(3) . . . . ?
C7 C8 C9 C10 -174.7(2) . . . . ?
C5 N1 C6 C7 160.19(17) . . . . ?
C5 N1 C6 C14 -75.9(2) . . . . ?
C8 C7 C6 N1 -77.2(2) . . . . ?
C8 C7 C6 C14 159.07(17) . . . . ?
O3 C14 C6 N1 -38.9(3) . . . . ?
N2 C14 C6 N1 141.74(17) . . . . ?
O3 C14 C6 C7 85.1(3) . . . . ?
N2 C14 C6 C7 -94.3(2) . . . . ?
C64 N8 C56 C55 -128.90(18) . . . . ?
C64 N8 C56 C57 108.91(19) . . . . ?
O10 C55 C56 N8 -40.9(2) . . . . ?
N7 C55 C56 N8 141.57(16) . . . . ?
O10 C55 C56 C57 81.8(2) . . . . ?
N7 C55 C56 C57 -95.74(19) . . . . ?
C58 C57 C56 N8 -61.9(2) . . . . ?
C58 C57 C56 C55 174.09(17) . . . . ?
C5 O1 C1 C4 -59.5(2) . . . . ?
C5 O1 C1 C3 -176.93(18) . . . . ?
C5 O1 C1 C2 65.7(2) . . . . ?
C44 C43 C48 C47 -1.8(3) . . . . ?
C42 C43 C48 C47 177.35(18) . . . . ?
C46 C47 C48 C43 0.8(3) . . . . ?
C8 C9 C10 C11 0.0(3) . . . . ?
C9 C10 C11 C12 -0.2(3) . . . . ?
C10 C11 C12 C13 -0.5(4) . . . . ?
C8 C13 C12 C11 1.4(4) . . . . ?
C29 C24 C23 C22 134.1(2) . . . . ?
C25 C24 C23 C22 -49.9(3) . . . . ?
N4 C22 C23 C24 -68.9(2) . . . . ?
C21 C22 C23 C24 169.18(16) . . . . ?
C63 C58 C59 C60 -1.2(3) . . . . ?
C57 C58 C59 C60 -179.73(19) . . . . ?
C44 C45 C46 C47 -0.8(3) . . . . ?
C48 C47 C46 C45 0.5(3) . . . . ?
C26 C27 C28 C29 0.1(4) . . . . ?
C58 C59 C60 C61 0.5(3) . . . . ?
C59 C58 C63 C62 1.1(3) . . . . ?
C57 C58 C63 C62 179.6(2) . . . . ?
C59 C60 C61 C62 0.3(4) . . . . ?
C29 C24 C25 C26 -0.1(4) . . . . ?
C23 C24 C25 C26 -176.2(2) . . . . ?
C25 C24 C29 C28 0.4(3) . . . . ?
C23 C24 C29 C28 176.5(2) . . . . ?
C27 C28 C29 C24 -0.4(4) . . . . ?
C28 C27 C26 C25 0.2(4) . . . . ?
C24 C25 C26 C27 -0.2(4) . . . . ?
C60 C61 C62 C63 -0.4(4) . . . . ?
C58 C63 C62 C61 -0.3(4) . . . . ?

_refine_diff_density_max         0.225
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.029



