# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
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data_Likoe27bnew1
_audit_block_doi                 10.5517/ccdc.csd.cc27ktyl
_database_code_depnum_ccdc_archive 'CCDC 2072720'
loop_
_audit_author_name
_audit_author_address
'Wilhelm Seichter'
;Technical University of Freiberg
Germany
;

_audit_update_record             
;
2021-03-24 deposited with the CCDC.	2021-06-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C33 H45 N9), 2(C7 H14 O6), 6(C H4 O), H2 O'
_chemical_formula_sum            'C86 H144 N18 O19'
_chemical_formula_weight         1734.18

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

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_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'

_cell_length_a                   12.2116(14)
_cell_length_b                   14.5632(16)
_cell_length_c                   14.5319(17)
_cell_angle_alpha                67.762(9)
_cell_angle_beta                 86.941(9)
_cell_angle_gamma                84.111(9)
_cell_volume                     2379.2(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    10270
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      25.96

_exptl_crystal_description       irrgular
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_F_000             938
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.320
_exptl_absorpt_coefficient_mu    0.086
_shelx_estimated_absorpt_T_min   0.965
_shelx_estimated_absorpt_T_max   0.973
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            STOE
_diffrn_detector_area_resol_mean 6.67
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_voltage           50
_diffrn_source_current           40
_diffrn_source_power             2.000
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_ambient_temperature      113(2)
_diffrn_measurement_method       'rotation method'
_diffrn_measurement_details      
; 976 frames, detector distance = 130 mm
;
_diffrn_reflns_number            73592
_diffrn_reflns_av_unetI/netI     0.0150
_diffrn_reflns_av_R_equivalents  0.0189
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.833
_diffrn_reflns_theta_max         25.711
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             17273
_reflns_number_gt                16001
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_max     0.989
_reflns_Friedel_fraction_full    0.999

_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       'STOE X-AREA (Stoe & Cie, 2002)'
_computing_cell_refinement       'STOE X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'STOE X-RED (Stoe & Cie, 2002)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 2012)'
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0983P)²+1.3935P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_chemical_absolute_configuration rm
_refine_ls_number_reflns         17273
_refine_ls_number_parameters     1186
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0536
_refine_ls_wR_factor_ref         0.1553
_refine_ls_wR_factor_gt          0.1476
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.7626(3) 0.1347(2) 0.1497(2) 0.0238(7) Uani 1 1 d D . . A 1
H1 H 0.718(4) 0.161(4) 0.185(4) 0.048(16) Uiso 1 1 d D . . B 1
N2 N 0.6855(3) -0.0125(2) 0.2330(3) 0.0236(7) Uani 1 1 d . . . A 1
N3 N 0.7931(3) 0.0122(2) 0.0826(2) 0.0236(7) Uani 1 1 d . . . A 1
N4 N 0.6342(3) 0.6018(2) 0.0467(2) 0.0220(7) Uani 1 1 d D . . A 1
H4 H 0.624(5) 0.560(3) 0.1090(17) 0.034(14) Uiso 1 1 d D . . C 1
N5 N 0.5244(3) 0.7209(2) 0.0853(3) 0.0236(7) Uani 1 1 d . . . A 1
N6 N 0.6105(3) 0.7595(2) -0.0768(3) 0.0235(7) Uani 1 1 d . . . A 1
N7 N 0.9394(3) 0.3771(3) 0.3414(2) 0.0236(7) Uani 1 1 d D . . A 1
H7 H 0.880(3) 0.343(4) 0.351(4) 0.040(14) Uiso 1 1 d D . . D 1
N8 N 0.9098(3) 0.3712(3) 0.5008(2) 0.0250(7) Uani 1 1 d . . . A 1
N9 N 1.0867(3) 0.4053(3) 0.4178(2) 0.0232(7) Uani 1 1 d . . . A 1
C1 C 0.8367(3) 0.2973(3) 0.0918(3) 0.0189(7) Uani 1 1 d . . . A 1
C2 C 0.7702(3) 0.3851(3) 0.0396(3) 0.0181(7) Uani 1 1 d . . . A 1
C3 C 0.7867(3) 0.4745(3) 0.0502(3) 0.0179(7) Uani 1 1 d . . . A 1
C4 C 0.8651(3) 0.4760(3) 0.1176(3) 0.0179(7) Uani 1 1 d . . . A 1
C5 C 0.9270(3) 0.3867(3) 0.1736(3) 0.0193(7) Uani 1 1 d . . . A 1
C6 C 0.9125(3) 0.2971(3) 0.1615(3) 0.0189(7) Uani 1 1 d . . . A 1
C7 C 0.8284(3) 0.2027(3) 0.0728(3) 0.0210(7) Uani 1 1 d . . . A 1
H7B H 0.7946 0.2197 0.0073 0.025 Uiso 1 1 calc R U . A 1
H7C H 0.9031 0.1698 0.0711 0.025 Uiso 1 1 calc R U . A 1
C8 C 0.7471(3) 0.0427(3) 0.1544(3) 0.0216(7) Uani 1 1 d . . . A 1
C9 C 0.6677(4) -0.1035(3) 0.2395(3) 0.0272(8) Uani 1 1 d . . . A 1
C10 C 0.7119(4) -0.1409(3) 0.1685(3) 0.0284(9) Uani 1 1 d . . . A 1
H10 H 0.6991 -0.2058 0.1730 0.034 Uiso 1 1 calc R U . A 1
C11 C 0.7747(3) -0.0808(3) 0.0916(3) 0.0253(8) Uani 1 1 d . . . A 1
C12 C 0.5984(4) -0.1623(3) 0.3251(4) 0.0348(10) Uani 1 1 d . . . A 1
H12A H 0.5860 -0.2253 0.3192 0.052 Uiso 1 1 calc R U . A 1
H12B H 0.5274 -0.1241 0.3250 0.052 Uiso 1 1 calc R U . A 1
H12C H 0.6361 -0.1761 0.3874 0.052 Uiso 1 1 calc R U . A 1
C13 C 0.8251(4) -0.1143(3) 0.0112(4) 0.0349(10) Uani 1 1 d . . . A 1
H13A H 0.8095 -0.1832 0.0259 0.052 Uiso 1 1 calc R U . A 1
H13B H 0.9049 -0.1105 0.0085 0.052 Uiso 1 1 calc R U . A 1
H13C H 0.7936 -0.0710 -0.0531 0.052 Uiso 1 1 calc R U . A 1
C14 C 0.6787(3) 0.3815(3) -0.0265(3) 0.0207(7) Uani 1 1 d . . . A 1
H14A H 0.6175 0.4316 -0.0264 0.025 Uiso 1 1 calc R U . A 1
H14B H 0.6501 0.3151 0.0023 0.025 Uiso 1 1 calc R U . A 1
C15 C 0.7155(3) 0.4013(3) -0.1342(3) 0.0261(8) Uani 1 1 d . . . A 1
H15A H 0.6547 0.3929 -0.1709 0.039 Uiso 1 1 calc R U . A 1
H15B H 0.7785 0.3542 -0.1351 0.039 Uiso 1 1 calc R U . A 1
H15C H 0.7369 0.4695 -0.1656 0.039 Uiso 1 1 calc R U . A 1
C16 C 0.7217(3) 0.5721(3) -0.0121(3) 0.0217(8) Uani 1 1 d . . . A 1
H16A H 0.7724 0.6253 -0.0389 0.026 Uiso 1 1 calc R U . A 1
H16B H 0.6888 0.5640 -0.0691 0.026 Uiso 1 1 calc R U . A 1
C17 C 0.5884(3) 0.6977(3) 0.0161(3) 0.0216(7) Uani 1 1 d . . . A 1
C18 C 0.4746(3) 0.8145(3) 0.0544(3) 0.0277(9) Uani 1 1 d . . . A 1
C19 C 0.4922(4) 0.8824(3) -0.0400(3) 0.0301(9) Uani 1 1 d . . . A 1
H19 H 0.4573 0.9482 -0.0609 0.036 Uiso 1 1 calc R U . A 1
C20 C 0.5614(4) 0.8530(3) -0.1037(3) 0.0295(9) Uani 1 1 d . . . A 1
C21 C 0.4005(4) 0.8394(4) 0.1290(4) 0.0354(10) Uani 1 1 d . . . A 1
H21A H 0.4001 0.9105 0.1162 0.053 Uiso 1 1 calc R U . A 1
H21B H 0.4275 0.8002 0.1962 0.053 Uiso 1 1 calc R U . A 1
H21C H 0.3256 0.8238 0.1234 0.053 Uiso 1 1 calc R U . A 1
C22 C 0.5870(4) 0.9233(3) -0.2080(3) 0.0363(10) Uani 1 1 d . . . A 1
H22A H 0.5662 0.9921 -0.2140 0.054 Uiso 1 1 calc R U . A 1
H22B H 0.5454 0.9082 -0.2557 0.054 Uiso 1 1 calc R U . A 1
H22C H 0.6660 0.9151 -0.2220 0.054 Uiso 1 1 calc R U . A 1
C23 C 0.8847(3) 0.5724(3) 0.1281(3) 0.0222(8) Uani 1 1 d . . . A 1
H23A H 0.9027 0.5585 0.1980 0.027 Uiso 1 1 calc R U . A 1
H23B H 0.8164 0.6179 0.1118 0.027 Uiso 1 1 calc R U . A 1
C24 C 0.9789(4) 0.6238(3) 0.0597(3) 0.0294(9) Uani 1 1 d . . . A 1
H24A H 0.9950 0.6813 0.0745 0.044 Uiso 1 1 calc R U . A 1
H24B H 0.9569 0.6462 -0.0098 0.044 Uiso 1 1 calc R U . A 1
H24C H 1.0447 0.5766 0.0709 0.044 Uiso 1 1 calc R U . A 1
C25 C 1.0047(3) 0.3864(3) 0.2515(3) 0.0229(8) Uani 1 1 d . . . A 1
H25A H 1.0620 0.3298 0.2655 0.027 Uiso 1 1 calc R U . A 1
H25B H 1.0413 0.4490 0.2276 0.027 Uiso 1 1 calc R U . A 1
C26 C 0.9813(3) 0.3844(3) 0.4229(3) 0.0214(7) Uani 1 1 d . . . A 1
C27 C 0.9508(4) 0.3757(3) 0.5829(3) 0.0294(9) Uani 1 1 d . . . A 1
C28 C 1.0595(4) 0.3926(4) 0.5858(3) 0.0333(10) Uani 1 1 d . . . A 1
H28 H 1.0889 0.3928 0.6449 0.040 Uiso 1 1 calc R U . A 1
C29 C 1.1253(3) 0.4092(3) 0.5014(3) 0.0263(8) Uani 1 1 d . . . A 1
C30 C 0.8729(4) 0.3650(4) 0.6689(3) 0.0410(12) Uani 1 1 d . . . A 1
H30A H 0.9104 0.3248 0.7312 0.062 Uiso 1 1 calc R U . A 1
H30B H 0.8091 0.3322 0.6625 0.062 Uiso 1 1 calc R U . A 1
H30C H 0.8482 0.4311 0.6693 0.062 Uiso 1 1 calc R U . A 1
C31 C 1.2430(4) 0.4315(4) 0.4981(4) 0.0366(10) Uani 1 1 d . . . A 1
H31A H 1.2736 0.4003 0.5650 0.055 Uiso 1 1 calc R U . A 1
H31B H 1.2467 0.5037 0.4741 0.055 Uiso 1 1 calc R U . A 1
H31C H 1.2857 0.4050 0.4532 0.055 Uiso 1 1 calc R U . A 1
C32 C 0.9779(3) 0.2008(3) 0.2237(3) 0.0245(8) Uani 1 1 d . . . A 1
H32A H 0.9350 0.1442 0.2312 0.029 Uiso 1 1 calc R U . A 1
H32B H 0.9875 0.2009 0.2908 0.029 Uiso 1 1 calc R U . A 1
C33 C 1.0920(4) 0.1843(3) 0.1792(4) 0.0327(9) Uani 1 1 d . . . A 1
H33A H 1.1295 0.1213 0.2231 0.049 Uiso 1 1 calc R U . A 1
H33B H 1.1357 0.2393 0.1727 0.049 Uiso 1 1 calc R U . A 1
H33C H 1.0833 0.1819 0.1135 0.049 Uiso 1 1 calc R U . A 1
N1A N 0.3639(3) 0.4010(2) 0.9412(2) 0.0234(7) Uani 1 1 d D . . E 1
H1A H 0.385(4) 0.444(3) 0.883(2) 0.026(12) Uiso 1 1 d D . . F 1
N2A N 0.4741(3) 0.2766(2) 0.9127(2) 0.0217(7) Uani 1 1 d . . . E 1
N3A N 0.3793(3) 0.2469(2) 1.0698(2) 0.0228(7) Uani 1 1 d . . . E 1
N4A N 0.2689(3) 0.8728(2) 0.7956(3) 0.0247(7) Uani 1 1 d D . . E 1
H4A H 0.294(4) 0.852(4) 0.747(3) 0.028(12) Uiso 1 1 d D . . G 1
N5A N 0.3323(3) 1.0179(3) 0.6880(3) 0.0307(8) Uani 1 1 d . . . E 1
N6A N 0.2461(3) 1.0087(2) 0.8440(3) 0.0267(7) Uani 1 1 d . . . E 1
N7A N 0.0726(3) 0.6393(3) 0.6245(2) 0.0241(7) Uani 1 1 d D . . E 1
H7A H 0.1445(15) 0.622(4) 0.635(4) 0.027(12) Uiso 1 1 d D . . H 1
N8A N 0.0950(3) 0.6592(3) 0.4604(2) 0.0280(7) Uani 1 1 d . . . E 1
N9A N -0.0824(3) 0.6316(3) 0.5440(2) 0.0248(7) Uani 1 1 d . . . E 1
C1A C 0.2189(3) 0.5362(3) 0.9245(3) 0.0181(7) Uani 1 1 d . . . E 1
C2A C 0.2417(3) 0.6274(3) 0.9288(3) 0.0175(7) Uani 1 1 d . . . E 1
C3A C 0.1808(3) 0.7161(3) 0.8688(3) 0.0191(7) Uani 1 1 d . . . E 1
C4A C 0.1041(3) 0.7150(3) 0.8006(3) 0.0198(7) Uani 1 1 d . . . E 1
C5A C 0.0864(3) 0.6233(3) 0.7949(3) 0.0181(7) Uani 1 1 d . . . E 1
C6A C 0.1433(3) 0.5343(3) 0.8553(3) 0.0182(7) Uani 1 1 d . . . E 1
C7A C 0.2761(3) 0.4386(3) 0.9937(3) 0.0208(7) Uani 1 1 d . . . E 1
H7D H 0.3076 0.4489 1.0501 0.025 Uiso 1 1 calc R U . E 1
H7E H 0.2216 0.3887 1.0210 0.025 Uiso 1 1 calc R U . E 1
C8A C 0.4076(3) 0.3047(3) 0.9762(3) 0.0199(7) Uani 1 1 d . . . E 1
C9A C 0.5205(3) 0.1822(3) 0.9485(3) 0.0237(8) Uani 1 1 d . . . E 1
C10A C 0.4990(3) 0.1181(3) 1.0447(3) 0.0246(8) Uani 1 1 d . . . E 1
H10A H 0.5328 0.0518 1.0698 0.029 Uiso 1 1 calc R U . E 1
C11A C 0.4263(3) 0.1534(3) 1.1035(3) 0.0235(8) Uani 1 1 d . . . E 1
C12A C 0.5970(4) 0.1508(3) 0.8795(3) 0.0317(9) Uani 1 1 d . . . E 1
H12D H 0.6238 0.0806 0.9126 0.048 Uiso 1 1 calc R U . E 1
H12E H 0.6595 0.1917 0.8615 0.048 Uiso 1 1 calc R U . E 1
H12F H 0.5576 0.1596 0.8193 0.048 Uiso 1 1 calc R U . E 1
C13A C 0.3962(4) 0.0883(3) 1.2083(3) 0.0305(9) Uani 1 1 d . . . E 1
H13D H 0.4631 0.0522 1.2438 0.046 Uiso 1 1 calc R U . E 1
H13E H 0.3461 0.0405 1.2067 0.046 Uiso 1 1 calc R U . E 1
H13F H 0.3600 0.1298 1.2427 0.046 Uiso 1 1 calc R U . E 1
C14A C 0.3292(3) 0.6301(3) 0.9969(3) 0.0218(8) Uani 1 1 d . . . E 1
H14C H 0.3629 0.6941 0.9668 0.026 Uiso 1 1 calc R U . E 1
H14D H 0.3877 0.5758 1.0032 0.026 Uiso 1 1 calc R U . E 1
C15A C 0.2837(4) 0.6187(3) 1.1013(3) 0.0252(8) Uani 1 1 d . . . E 1
H15D H 0.3445 0.6156 1.1440 0.038 Uiso 1 1 calc R U . E 1
H15E H 0.2465 0.5574 1.1300 0.038 Uiso 1 1 calc R U . E 1
H15F H 0.2312 0.6760 1.0962 0.038 Uiso 1 1 calc R U . E 1
C16A C 0.1980(3) 0.8141(3) 0.8771(3) 0.0219(8) Uani 1 1 d . . . E 1
H16C H 0.1259 0.8525 0.8752 0.026 Uiso 1 1 calc R U . E 1
H16D H 0.2323 0.8011 0.9416 0.026 Uiso 1 1 calc R U . E 1
C17A C 0.2820(3) 0.9699(3) 0.7760(3) 0.0239(8) Uani 1 1 d . . . E 1
C18A C 0.3521(4) 1.1125(3) 0.6682(4) 0.0358(10) Uani 1 1 d . . . E 1
C19A C 0.3213(4) 1.1580(3) 0.7334(4) 0.0386(11) Uani 1 1 d . . . E 1
H19A H 0.3370 1.2245 0.7195 0.046 Uiso 1 1 calc R U . E 1
C20A C 0.2655(4) 1.1041(3) 0.8217(4) 0.0316(9) Uani 1 1 d . . . E 1
C21A C 0.4100(6) 1.1631(4) 0.5704(5) 0.0547(15) Uani 1 1 d . . . E 1
H21D H 0.4253 1.2299 0.5645 0.082 Uiso 1 1 calc R U . E 1
H21E H 0.3629 1.1685 0.5158 0.082 Uiso 1 1 calc R U . E 1
H21F H 0.4793 1.1240 0.5674 0.082 Uiso 1 1 calc R U . E 1
C22A C 0.2253(5) 1.1491(4) 0.8965(5) 0.0449(12) Uani 1 1 d . . . E 1
H22D H 0.2452 1.2178 0.8736 0.067 Uiso 1 1 calc R U . E 1
H22E H 0.2593 1.1100 0.9608 0.067 Uiso 1 1 calc R U . E 1
H22F H 0.1450 1.1488 0.9037 0.067 Uiso 1 1 calc R U . E 1
C23A C 0.0401(3) 0.8110(3) 0.7346(3) 0.0253(8) Uani 1 1 d . . . E 1
H23C H 0.0279 0.8070 0.6694 0.030 Uiso 1 1 calc R U . E 1
H23D H 0.0845 0.8677 0.7228 0.030 Uiso 1 1 calc R U . E 1
C24A C -0.0714(4) 0.8300(4) 0.7810(4) 0.0348(10) Uani 1 1 d . . . E 1
H24D H -0.1106 0.8911 0.7354 0.052 Uiso 1 1 calc R U . E 1
H24E H -0.0595 0.8373 0.8440 0.052 Uiso 1 1 calc R U . E 1
H24F H -0.1153 0.7737 0.7935 0.052 Uiso 1 1 calc R U . E 1
C25A C 0.0090(3) 0.6221(3) 0.7166(3) 0.0211(7) Uani 1 1 d . . . E 1
H25C H -0.0224 0.5570 0.7386 0.025 Uiso 1 1 calc R U . E 1
H25D H -0.0523 0.6749 0.7060 0.025 Uiso 1 1 calc R U . E 1
C26A C 0.0252(3) 0.6426(3) 0.5399(3) 0.0222(8) Uani 1 1 d . . . E 1
C27A C 0.0499(4) 0.6617(3) 0.3769(3) 0.0337(10) Uani 1 1 d . . . E 1
C28A C -0.0613(4) 0.6494(3) 0.3738(3) 0.0354(10) Uani 1 1 d . . . E 1
H28A H -0.0926 0.6516 0.3145 0.042 Uiso 1 1 calc R U . E 1
C29A C -0.1253(4) 0.6341(3) 0.4590(3) 0.0304(9) Uani 1 1 d . . . E 1
C30A C 0.1261(5) 0.6749(5) 0.2892(4) 0.0494(13) Uani 1 1 d . . . E 1
H30D H 0.0846 0.7076 0.2277 0.074 Uiso 1 1 calc R U . E 1
H30E H 0.1593 0.6096 0.2923 0.074 Uiso 1 1 calc R U . E 1
H30F H 0.1843 0.7161 0.2904 0.074 Uiso 1 1 calc R U . E 1
C31A C -0.2441(4) 0.6136(4) 0.4651(4) 0.0372(11) Uani 1 1 d . . . E 1
H31D H -0.2712 0.6298 0.3980 0.056 Uiso 1 1 calc R U . E 1
H31E H -0.2876 0.6546 0.4964 0.056 Uiso 1 1 calc R U . E 1
H31F H -0.2510 0.5430 0.5049 0.056 Uiso 1 1 calc R U . E 1
C32A C 0.1250(3) 0.4358(3) 0.8467(3) 0.0222(8) Uani 1 1 d . . . E 1
H32C H 0.1922 0.3895 0.8681 0.027 Uiso 1 1 calc R U . E 1
H32D H 0.1125 0.4476 0.7762 0.027 Uiso 1 1 calc R U . E 1
C33A C 0.0268(4) 0.3872(3) 0.9098(3) 0.0297(9) Uani 1 1 d . . . E 1
H33D H 0.0191 0.3239 0.9027 0.045 Uiso 1 1 calc R U . E 1
H33E H -0.0405 0.4317 0.8873 0.045 Uiso 1 1 calc R U . E 1
H33F H 0.0389 0.3749 0.9797 0.045 Uiso 1 1 calc R U . E 1
O1' O 0.4205(2) 0.3041(2) 0.3189(2) 0.0245(6) Uani 1 1 d . . . I 1
O2' O 0.6035(3) 0.2184(3) 0.2506(3) 0.0374(8) Uani 1 1 d D . . I 1
H02' H 0.605(7) 0.168(4) 0.303(3) 0.07(3) Uiso 1 1 d D . . J 1
O3' O 0.7601(2) 0.2540(2) 0.3737(3) 0.0371(7) Uani 1 1 d . . . I 1
H03' H 0.7666 0.2043 0.4273 0.056 Uiso 1 1 calc R U . I 1
O4' O 0.6728(2) 0.3868(2) 0.4724(2) 0.0288(6) Uani 1 1 d D . . I 1
H04' H 0.7408(16) 0.372(4) 0.483(4) 0.045(16) Uiso 1 1 d D . . K 1
O5' O 0.4945(2) 0.4592(2) 0.2570(2) 0.0251(6) Uani 1 1 d . . . I 1
O6' O 0.5945(3) 0.6182(2) 0.2804(2) 0.0295(6) Uani 1 1 d D . . I 1
H06' H 0.564(4) 0.645(4) 0.224(2) 0.034(14) Uiso 1 1 d D . . L 1
C1' C 0.4918(3) 0.3657(3) 0.2487(3) 0.0257(8) Uani 1 1 d . . . I 1
H1' H 0.4669 0.3770 0.1805 0.031 Uiso 1 1 calc R U . I 1
C2' C 0.6056(4) 0.3104(3) 0.2639(3) 0.0285(9) Uani 1 1 d . . . I 1
H2' H 0.6557 0.3522 0.2116 0.034 Uiso 1 1 calc R U . I 1
C3' C 0.6489(3) 0.2979(3) 0.3646(3) 0.0258(8) Uani 1 1 d . . . I 1
H3' H 0.6025 0.2533 0.4185 0.031 Uiso 1 1 calc R U . I 1
C4' C 0.6458(3) 0.3987(3) 0.3747(3) 0.0225(8) Uani 1 1 d . . . I 1
H4' H 0.6993 0.4404 0.3263 0.027 Uiso 1 1 calc R U . I 1
C5' C 0.5304(3) 0.4516(3) 0.3534(3) 0.0222(8) Uani 1 1 d . . . I 1
H5' H 0.4786 0.4120 0.4057 0.027 Uiso 1 1 calc R U . I 1
C6' C 0.5212(4) 0.5572(3) 0.3513(3) 0.0273(8) Uani 1 1 d . . . I 1
H6'A H 0.4447 0.5872 0.3351 0.033 Uiso 1 1 calc R U . I 1
H6'B H 0.5372 0.5552 0.4181 0.033 Uiso 1 1 calc R U . I 1
C7' C 0.3081(3) 0.3276(4) 0.2916(3) 0.0310(9) Uani 1 1 d . . . I 1
H7'A H 0.2628 0.2819 0.3429 0.046 Uiso 1 1 calc R U . I 1
H7'B H 0.2988 0.3211 0.2279 0.046 Uiso 1 1 calc R U . I 1
H7'C H 0.2851 0.3962 0.2854 0.046 Uiso 1 1 calc R U . I 1
O1" O 0.5979(2) 0.6950(2) 0.6576(2) 0.0282(6) Uani 1 1 d . . . M 1
O2" O 0.4807(2) 0.5475(2) 0.7825(2) 0.0278(6) Uani 1 1 d D . . M 1
H02" H 0.546(2) 0.545(4) 0.761(4) 0.039(15) Uiso 1 1 d D . . N 1
O3" O 0.3064(2) 0.5670(2) 0.6444(2) 0.0266(6) Uani 1 1 d D . . M 1
H03" H 0.339(5) 0.511(3) 0.680(4) 0.051(17) Uiso 1 1 d D . . O 1
O4" O 0.3058(3) 0.7430(2) 0.4645(2) 0.0341(7) Uani 1 1 d D . . M 1
H04" H 0.249(3) 0.714(4) 0.466(5) 0.052(19) Uiso 1 1 d D . . P 1
O5" O 0.4478(2) 0.8161(2) 0.6386(2) 0.0258(6) Uani 1 1 d . . . M 1
O6" O 0.2784(3) 0.9544(2) 0.5387(3) 0.0394(8) Uani 1 1 d D . . M 1
H06" H 0.306(5) 0.979(5) 0.574(4) 0.053(19) Uiso 1 1 d D . . Q 1
C1" C 0.5008(3) 0.7232(3) 0.7000(3) 0.0239(8) Uani 1 1 d . . . M 1
H1" H 0.5189 0.7274 0.7645 0.029 Uiso 1 1 calc R U . M 1
C2" C 0.4255(3) 0.6407(3) 0.7209(3) 0.0209(7) Uani 1 1 d . . . M 1
H2" H 0.3595 0.6552 0.7585 0.025 Uiso 1 1 calc R U . M 1
C3" C 0.3858(3) 0.6376(3) 0.6240(3) 0.0226(8) Uani 1 1 d . . . M 1
H3" H 0.4500 0.6185 0.5873 0.027 Uiso 1 1 calc R U . M 1
C4" C 0.3331(3) 0.7395(3) 0.5597(3) 0.0245(8) Uani 1 1 d . . . M 1
H4" H 0.2650 0.7559 0.5937 0.029 Uiso 1 1 calc R U . M 1
C5" C 0.4143(4) 0.8175(3) 0.5443(3) 0.0279(9) Uani 1 1 d . . . M 1
H5" H 0.4810 0.8017 0.5081 0.034 Uiso 1 1 calc R U . M 1
C6" C 0.3681(5) 0.9235(3) 0.4866(3) 0.0384(11) Uani 1 1 d . . . M 1
H6"A H 0.4270 0.9687 0.4745 0.046 Uiso 1 1 calc R U . M 1
H6"B H 0.3426 0.9283 0.4212 0.046 Uiso 1 1 calc R U . M 1
C7" C 0.6875(4) 0.7534(4) 0.6543(5) 0.0445(12) Uani 1 1 d . . . M 1
H7"A H 0.7543 0.7266 0.6293 0.067 Uiso 1 1 calc R U . M 1
H7"B H 0.7003 0.7507 0.7213 0.067 Uiso 1 1 calc R U . M 1
H7"C H 0.6688 0.8227 0.6101 0.067 Uiso 1 1 calc R U . M 1
O1W O 0.6008(6) 0.0359(4) 0.4009(4) 0.0737(15) Uani 1 1 d D . . R 1
H1WA H 0.6295 -0.0035 0.3738 0.1106 Uiso 1 1 calc R U . R 1
H1WB H 0.6437 0.0310 0.4471 0.1106 Uiso 1 1 calc R U . R 1
O1B O 0.1224(4) 0.9015(3) 0.0416(3) 0.0525(10) Uani 1 1 d . . . U 1
H1B H 0.1514 0.9383 -0.0115 0.079 Uiso 1 1 calc R U . U 1
C1B C 0.0965(5) 0.9555(5) 0.1043(5) 0.0555(15) Uani 1 1 d . . . U 1
H1BA H 0.0507 1.0168 0.0682 0.083 Uiso 1 1 calc R U . U 1
H1BB H 0.1646 0.9722 0.1245 0.083 Uiso 1 1 calc R U . U 1
H1BC H 0.0562 0.9147 0.1634 0.083 Uiso 1 1 calc R U . U 1
O1C O 0.4170(2) 0.3782(2) 0.7117(2) 0.0259(6) Uani 1 1 d . . . V 1
H1C H 0.4364 0.3449 0.7705 0.039 Uiso 1 1 calc R U . V 1
C1C C 0.5095(4) 0.3843(3) 0.6462(3) 0.0319(9) Uani 1 1 d . . . V 1
H1CA H 0.4847 0.4127 0.5773 0.048 Uiso 1 1 calc R U . V 1
H1CB H 0.5463 0.3175 0.6602 0.048 Uiso 1 1 calc R U . V 1
H1CC H 0.5611 0.4269 0.6561 0.048 Uiso 1 1 calc R U . V 1
O1D O 0.9170(5) 0.1367(3) 0.8955(3) 0.0647(13) Uani 1 1 d D . . W 1
H1D H 0.883(8) 0.097(4) 0.945(5) 0.10(3) Uiso 1 1 d D . . X 1
C1D C 0.9470(6) 0.0939(5) 0.8275(5) 0.0585(16) Uani 1 1 d . . . W 1
H1D1 H 0.9946 0.1367 0.7761 0.088 Uiso 1 1 calc R U . W 1
H1D2 H 0.8809 0.0859 0.7968 0.088 Uiso 1 1 calc R U . W 1
H1D3 H 0.9869 0.0285 0.8611 0.088 Uiso 1 1 calc R U . W 1
O1E O 0.7553(6) 0.0760(5) 0.5157(5) 0.0977(19) Uani 1 1 d . . . Y 1
H1E H 0.8109 0.0370 0.5127 0.147 Uiso 1 1 calc R U . Y 1
C1E C 0.7654(7) 0.1078(5) 0.5960(5) 0.0671(19) Uani 1 1 d . . . Y 1
H1EA H 0.7001 0.1516 0.5994 0.101 Uiso 1 1 calc R U . Y 1
H1EB H 0.8312 0.1441 0.5855 0.101 Uiso 1 1 calc R U . Y 1
H1EC H 0.7719 0.0496 0.6585 0.101 Uiso 1 1 calc R U . Y 1
O1G O 0.9261(10) 0.9528(8) 0.4996(8) 0.143(3) Uiso 1 1 d D . . Z 1
H1G H 0.9838 0.9829 0.4939 0.215 Uiso 1 1 calc R U . Z 1
C1G C 0.9336(17) 0.9122(14) 0.4226(12) 0.176(7) Uiso 1 1 d D . . Z 1
H1G1 H 0.8896 0.9565 0.3658 0.263 Uiso 1 1 calc R U . Z 1
H1G2 H 0.9055 0.8463 0.4485 0.263 Uiso 1 1 calc R U . Z 1
H1G3 H 1.0106 0.9062 0.4014 0.263 Uiso 1 1 calc R U . Z 1
O1F O 0.0878(18) 0.0674(14) 0.4812(14) 0.251(7) Uiso 1 1 d D . . A 1
H1F H 0.1475 0.0300 0.4968 0.377 Uiso 1 1 calc R U . A 1
C1F C 0.0752(11) 0.1311(9) 0.5413(9) 0.112(3) Uiso 1 1 d D . . A 1
H1F1 H 0.0558 0.0906 0.6101 0.168 Uiso 1 1 calc R U . A 1
H1F2 H 0.0169 0.1848 0.5133 0.168 Uiso 1 1 calc R U . A 1
H1F3 H 0.1448 0.1597 0.5400 0.168 Uiso 1 1 calc R U . A 1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C8 1.348(5) . ?
N1 C7 1.451(5) . ?
N1 H1 0.889(15) . ?
N2 C9 1.333(5) . ?
N2 C8 1.361(5) . ?
N3 C11 1.351(5) . ?
N3 C8 1.356(5) . ?
N4 C17 1.364(5) . ?
N4 C16 1.464(5) . ?
N4 H4 0.888(14) . ?
N5 C18 1.351(5) . ?
N5 C17 1.362(5) . ?
N6 C17 1.340(5) . ?
N6 C20 1.349(5) . ?
N7 C26 1.360(5) . ?
N7 C25 1.462(5) . ?
N7 H7 0.898(15) . ?
N8 C27 1.345(5) . ?
N8 C26 1.358(5) . ?
N9 C26 1.345(5) . ?
N9 C29 1.349(5) . ?
C1 C6 1.408(5) . ?
C1 C2 1.410(5) . ?
C1 C7 1.518(5) . ?
C2 C3 1.403(5) . ?
C2 C14 1.529(5) . ?
C3 C4 1.413(5) . ?
C3 C16 1.530(5) . ?
C4 C5 1.410(5) . ?
C4 C23 1.513(5) . ?
C5 C6 1.409(5) . ?
C5 C25 1.514(5) . ?
C6 C32 1.520(5) . ?
C7 H7B 0.9900 . ?
C7 H7C 0.9900 . ?
C9 C10 1.399(6) . ?
C9 C12 1.492(6) . ?
C10 C11 1.382(6) . ?
C10 H10 0.9500 . ?
C11 C13 1.509(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.531(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C18 C19 1.376(7) . ?
C18 C21 1.500(6) . ?
C19 C20 1.377(6) . ?
C19 H19 0.9500 . ?
C20 C22 1.512(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.536(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C27 C28 1.381(7) . ?
C27 C30 1.499(6) . ?
C28 C29 1.385(6) . ?
C28 H28 0.9500 . ?
C29 C31 1.501(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.539(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
N1A C8A 1.358(5) . ?
N1A C7A 1.463(5) . ?
N1A H1A 0.891(14) . ?
N2A C9A 1.346(5) . ?
N2A C8A 1.348(5) . ?
N3A C11A 1.337(5) . ?
N3A C8A 1.349(5) . ?
N4A C17A 1.358(5) . ?
N4A C16A 1.469(5) . ?
N4A H4A 0.891(14) . ?
N5A C18A 1.343(6) . ?
N5A C17A 1.352(6) . ?
N6A C17A 1.346(5) . ?
N6A C20A 1.347(5) . ?
N7A C26A 1.369(5) . ?
N7A C25A 1.460(5) . ?
N7A H7A 0.893(14) . ?
N8A C27A 1.346(6) . ?
N8A C26A 1.358(5) . ?
N9A C26A 1.336(6) . ?
N9A C29A 1.354(5) . ?
C1A C2A 1.409(5) . ?
C1A C6A 1.412(5) . ?
C1A C7A 1.519(5) . ?
C2A C3A 1.415(5) . ?
C2A C14A 1.507(5) . ?
C3A C4A 1.405(5) . ?
C3A C16A 1.514(5) . ?
C4A C5A 1.408(5) . ?
C4A C23A 1.525(5) . ?
C5A C6A 1.396(5) . ?
C5A C25A 1.523(5) . ?
C6A C32A 1.525(5) . ?
C7A H7D 0.9900 . ?
C7A H7E 0.9900 . ?
C9A C10A 1.385(6) . ?
C9A C12A 1.498(6) . ?
C10A C11A 1.394(6) . ?
C10A H10A 0.9500 . ?
C11A C13A 1.507(6) . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?
C14A C15A 1.542(5) . ?
C14A H14C 0.9900 . ?
C14A H14D 0.9900 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C16A H16C 0.9900 . ?
C16A H16D 0.9900 . ?
C18A C19A 1.365(7) . ?
C18A C21A 1.506(7) . ?
C19A C20A 1.407(7) . ?
C19A H19A 0.9500 . ?
C20A C22A 1.506(7) . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C23A C24A 1.534(6) . ?
C23A H23C 0.9900 . ?
C23A H23D 0.9900 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C25A H25C 0.9900 . ?
C25A H25D 0.9900 . ?
C27A C28A 1.394(7) . ?
C27A C30A 1.500(7) . ?
C28A C29A 1.384(7) . ?
C28A H28A 0.9500 . ?
C29A C31A 1.502(7) . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
C31A H31F 0.9800 . ?
C32A C33A 1.531(6) . ?
C32A H32C 0.9900 . ?
C32A H32D 0.9900 . ?
C33A H33D 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 0.9800 . ?
O1' C1' 1.406(5) . ?
O1' C7' 1.420(5) . ?
O2' C2' 1.427(5) . ?
O2' H02' 0.832(15) . ?
O3' C3' 1.430(5) . ?
O3' H03' 0.8400 . ?
O4' C4' 1.416(5) . ?
O4' H04' 0.844(15) . ?
O5' C1' 1.415(5) . ?
O5' C5' 1.451(4) . ?
O6' C6' 1.423(5) . ?
O6' H06' 0.847(14) . ?
C1' C2' 1.516(6) . ?
C1' H1' 1.0000 . ?
C2' C3' 1.521(6) . ?
C2' H2' 1.0000 . ?
C3' C4' 1.527(5) . ?
C3' H3' 1.0000 . ?
C4' C5' 1.522(5) . ?
C4' H4' 1.0000 . ?
C5' C6' 1.519(5) . ?
C5' H5' 1.0000 . ?
C6' H6'A 0.9900 . ?
C6' H6'B 0.9900 . ?
C7' H7'A 0.9800 . ?
C7' H7'B 0.9800 . ?
C7' H7'C 0.9800 . ?
O1" C1" 1.403(5) . ?
O1" C7" 1.441(6) . ?
O2" C2" 1.434(5) . ?
O2" H02" 0.844(15) . ?
O3" C3" 1.424(5) . ?
O3" H03" 0.850(15) . ?
O4" C4" 1.421(5) . ?
O4" H04" 0.840(15) . ?
O5" C1" 1.419(5) . ?
O5" C5" 1.442(5) . ?
O6" C6" 1.430(6) . ?
O6" H06" 0.833(15) . ?
C1" C2" 1.518(6) . ?
C1" H1" 1.0000 . ?
C2" C3" 1.531(5) . ?
C2" H2" 1.0000 . ?
C3" C4" 1.519(5) . ?
C3" H3" 1.0000 . ?
C4" C5" 1.529(6) . ?
C4" H4" 1.0000 . ?
C5" C6" 1.515(6) . ?
C5" H5" 1.0000 . ?
C6" H6"A 0.9900 . ?
C6" H6"B 0.9900 . ?
C7" H7"A 0.9800 . ?
C7" H7"B 0.9800 . ?
C7" H7"C 0.9800 . ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8500 . ?
O1B C1B 1.417(7) . ?
O1B H1B 0.8400 . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?
O1C C1C 1.426(5) . ?
O1C H1C 0.8400 . ?
C1C H1CA 0.9800 . ?
C1C H1CB 0.9800 . ?
C1C H1CC 0.9800 . ?
O1D C1D 1.371(7) . ?
O1D H1D 0.849(15) . ?
C1D H1D1 0.9800 . ?
C1D H1D2 0.9800 . ?
C1D H1D3 0.9800 . ?
O1E C1E 1.425(9) . ?
O1E H1E 0.8500 . ?
C1E H1EA 0.9800 . ?
C1E H1EB 0.9800 . ?
C1E H1EC 0.9800 . ?
O1G C1G 1.446(12) . ?
O1G H1G 0.8500 . ?
C1G H1G1 0.9824 . ?
C1G H1G2 0.9825 . ?
C1G H1G3 0.9826 . ?
O1F C1F 1.488(12) . ?
O1F H1F 0.8500 . ?
C1F H1F1 0.9800 . ?
C1F H1F2 0.9800 . ?
C1F H1F3 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 N1 C7 123.5(3) . . ?
C8 N1 H1 118(4) . . ?
C7 N1 H1 116(4) . . ?
C9 N2 C8 117.5(3) . . ?
C11 N3 C8 115.9(3) . . ?
C17 N4 C16 120.8(3) . . ?
C17 N4 H4 120(4) . . ?
C16 N4 H4 118(4) . . ?
C18 N5 C17 115.8(4) . . ?
C17 N6 C20 115.6(4) . . ?
C26 N7 C25 123.2(3) . . ?
C26 N7 H7 117(4) . . ?
C25 N7 H7 116(4) . . ?
C27 N8 C26 116.0(4) . . ?
C26 N9 C29 115.3(3) . . ?
C6 C1 C2 120.0(3) . . ?
C6 C1 C7 119.3(3) . . ?
C2 C1 C7 120.6(3) . . ?
C3 C2 C1 119.9(3) . . ?
C3 C2 C14 120.5(3) . . ?
C1 C2 C14 119.6(3) . . ?
C2 C3 C4 120.4(3) . . ?
C2 C3 C16 120.6(3) . . ?
C4 C3 C16 119.0(3) . . ?
C5 C4 C3 119.2(3) . . ?
C5 C4 C23 120.2(3) . . ?
C3 C4 C23 120.7(3) . . ?
C6 C5 C4 120.6(3) . . ?
C6 C5 C25 120.0(3) . . ?
C4 C5 C25 119.3(3) . . ?
C1 C6 C5 119.6(3) . . ?
C1 C6 C32 120.1(3) . . ?
C5 C6 C32 120.3(3) . . ?
N1 C7 C1 111.0(3) . . ?
N1 C7 H7B 109.5 . . ?
C1 C7 H7B 109.4 . . ?
N1 C7 H7C 109.4 . . ?
C1 C7 H7C 109.5 . . ?
H7B C7 H7C 108.0 . . ?
N1 C8 N3 118.7(4) . . ?
N1 C8 N2 115.9(3) . . ?
N3 C8 N2 125.4(4) . . ?
N2 C9 C10 121.0(4) . . ?
N2 C9 C12 116.8(4) . . ?
C10 C9 C12 122.3(4) . . ?
C11 C10 C9 118.0(4) . . ?
C11 C10 H10 121.0 . . ?
C9 C10 H10 121.0 . . ?
N3 C11 C10 122.2(4) . . ?
N3 C11 C13 115.9(4) . . ?
C10 C11 C13 121.9(4) . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C2 C14 C15 113.9(3) . . ?
C2 C14 H14A 108.8 . . ?
C15 C14 H14A 108.8 . . ?
C2 C14 H14B 108.8 . . ?
C15 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N4 C16 C3 111.6(3) . . ?
N4 C16 H16A 109.3 . . ?
C3 C16 H16A 109.3 . . ?
N4 C16 H16B 109.3 . . ?
C3 C16 H16B 109.3 . . ?
H16A C16 H16B 108.0 . . ?
N6 C17 N5 126.5(3) . . ?
N6 C17 N4 118.1(3) . . ?
N5 C17 N4 115.3(3) . . ?
N5 C18 C19 121.3(4) . . ?
N5 C18 C21 116.2(4) . . ?
C19 C18 C21 122.6(4) . . ?
C18 C19 C20 118.6(4) . . ?
C18 C19 H19 120.7 . . ?
C20 C19 H19 120.7 . . ?
N6 C20 C19 122.0(4) . . ?
N6 C20 C22 115.8(4) . . ?
C19 C20 C22 122.2(4) . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C4 C23 C24 111.9(3) . . ?
C4 C23 H23A 109.2 . . ?
C24 C23 H23A 109.2 . . ?
C4 C23 H23B 109.2 . . ?
C24 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N7 C25 C5 107.6(3) . . ?
N7 C25 H25A 110.2 . . ?
C5 C25 H25A 110.2 . . ?
N7 C25 H25B 110.2 . . ?
C5 C25 H25B 110.2 . . ?
H25A C25 H25B 108.5 . . ?
N9 C26 N8 127.2(4) . . ?
N9 C26 N7 117.5(3) . . ?
N8 C26 N7 115.3(4) . . ?
N8 C27 C28 120.8(4) . . ?
N8 C27 C30 117.3(4) . . ?
C28 C27 C30 121.9(4) . . ?
C27 C28 C29 119.2(4) . . ?
C27 C28 H28 120.4 . . ?
C29 C28 H28 120.4 . . ?
N9 C29 C28 121.5(4) . . ?
N9 C29 C31 116.5(4) . . ?
C28 C29 C31 122.0(4) . . ?
C27 C30 H30A 109.4 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C6 C32 C33 113.8(3) . . ?
C6 C32 H32A 108.8 . . ?
C33 C32 H32A 108.8 . . ?
C6 C32 H32B 108.8 . . ?
C33 C32 H32B 108.8 . . ?
H32A C32 H32B 107.7 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C8A N1A C7A 122.8(3) . . ?
C8A N1A H1A 121(3) . . ?
C7A N1A H1A 116(3) . . ?
C9A N2A C8A 116.1(3) . . ?
C11A N3A C8A 116.0(3) . . ?
C17A N4A C16A 122.6(3) . . ?
C17A N4A H4A 114(3) . . ?
C16A N4A H4A 122(3) . . ?
C18A N5A C17A 116.6(4) . . ?
C17A N6A C20A 115.6(4) . . ?
C26A N7A C25A 121.6(3) . . ?
C26A N7A H7A 121(3) . . ?
C25A N7A H7A 113(3) . . ?
C27A N8A C26A 115.4(4) . . ?
C26A N9A C29A 115.3(4) . . ?
C2A C1A C6A 120.4(3) . . ?
C2A C1A C7A 120.5(3) . . ?
C6A C1A C7A 119.0(3) . . ?
C1A C2A C3A 119.0(3) . . ?
C1A C2A C14A 120.4(3) . . ?
C3A C2A C14A 120.6(3) . . ?
C4A C3A C2A 120.9(3) . . ?
C4A C3A C16A 119.0(3) . . ?
C2A C3A C16A 120.1(3) . . ?
C3A C4A C5A 118.8(3) . . ?
C3A C4A C23A 120.9(3) . . ?
C5A C4A C23A 120.4(3) . . ?
C6A C5A C4A 121.4(3) . . ?
C6A C5A C25A 119.3(3) . . ?
C4A C5A C25A 119.1(3) . . ?
C5A C6A C1A 119.3(3) . . ?
C5A C6A C32A 120.8(3) . . ?
C1A C6A C32A 119.9(3) . . ?
N1A C7A C1A 111.0(3) . . ?
N1A C7A H7D 109.4 . . ?
C1A C7A H7D 109.4 . . ?
N1A C7A H7E 109.4 . . ?
C1A C7A H7E 109.4 . . ?
H7D C7A H7E 108.0 . . ?
N2A C8A N3A 126.7(3) . . ?
N2A C8A N1A 116.1(3) . . ?
N3A C8A N1A 117.2(3) . . ?
N2A C9A C10A 121.3(4) . . ?
N2A C9A C12A 116.7(4) . . ?
C10A C9A C12A 122.1(4) . . ?
C9A C10A C11A 118.2(3) . . ?
C9A C10A H10A 120.9 . . ?
C11A C10A H10A 120.9 . . ?
N3A C11A C10A 121.7(4) . . ?
N3A C11A C13A 116.5(4) . . ?
C10A C11A C13A 121.8(3) . . ?
C9A C12A H12D 109.5 . . ?
C9A C12A H12E 109.5 . . ?
H12D C12A H12E 109.5 . . ?
C9A C12A H12F 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C11A C13A H13D 109.5 . . ?
C11A C13A H13E 109.5 . . ?
H13D C13A H13E 109.5 . . ?
C11A C13A H13F 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C2A C14A C15A 112.7(3) . . ?
C2A C14A H14C 109.1 . . ?
C15A C14A H14C 109.1 . . ?
C2A C14A H14D 109.0 . . ?
C15A C14A H14D 109.0 . . ?
H14C C14A H14D 107.8 . . ?
C14A C15A H15D 109.5 . . ?
C14A C15A H15E 109.5 . . ?
H15D C15A H15E 109.5 . . ?
C14A C15A H15F 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
N4A C16A C3A 111.0(3) . . ?
N4A C16A H16C 109.5 . . ?
C3A C16A H16C 109.4 . . ?
N4A C16A H16D 109.4 . . ?
C3A C16A H16D 109.4 . . ?
H16C C16A H16D 108.0 . . ?
N6A C17A N5A 126.5(4) . . ?
N6A C17A N4A 118.6(4) . . ?
N5A C17A N4A 114.8(4) . . ?
N5A C18A C19A 121.3(4) . . ?
N5A C18A C21A 115.3(4) . . ?
C19A C18A C21A 123.4(4) . . ?
C18A C19A C20A 118.5(4) . . ?
C18A C19A H19A 120.7 . . ?
C20A C19A H19A 120.7 . . ?
N6A C20A C19A 121.3(4) . . ?
N6A C20A C22A 116.4(4) . . ?
C19A C20A C22A 122.3(4) . . ?
C18A C21A H21D 109.5 . . ?
C18A C21A H21E 109.5 . . ?
H21D C21A H21E 109.5 . . ?
C18A C21A H21F 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C20A C22A H22D 109.5 . . ?
C20A C22A H22E 109.5 . . ?
H22D C22A H22E 109.5 . . ?
C20A C22A H22F 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C4A C23A C24A 112.2(3) . . ?
C4A C23A H23C 109.2 . . ?
C24A C23A H23C 109.2 . . ?
C4A C23A H23D 109.2 . . ?
C24A C23A H23D 109.2 . . ?
H23C C23A H23D 107.9 . . ?
C23A C24A H24D 109.5 . . ?
C23A C24A H24E 109.5 . . ?
H24D C24A H24E 109.5 . . ?
C23A C24A H24F 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
N7A C25A C5A 107.8(3) . . ?
N7A C25A H25C 110.1 . . ?
C5A C25A H25C 110.1 . . ?
N7A C25A H25D 110.1 . . ?
C5A C25A H25D 110.1 . . ?
H25C C25A H25D 108.5 . . ?
N9A C26A N8A 127.9(4) . . ?
N9A C26A N7A 117.4(3) . . ?
N8A C26A N7A 114.6(4) . . ?
N8A C27A C28A 121.2(4) . . ?
N8A C27A C30A 116.6(5) . . ?
C28A C27A C30A 122.1(4) . . ?
C29A C28A C27A 118.6(4) . . ?
C29A C28A H28A 120.7 . . ?
C27A C28A H28A 120.7 . . ?
N9A C29A C28A 121.5(4) . . ?
N9A C29A C31A 115.8(4) . . ?
C28A C29A C31A 122.6(4) . . ?
C27A C30A H30D 109.5 . . ?
C27A C30A H30E 109.5 . . ?
H30D C30A H30E 109.5 . . ?
C27A C30A H30F 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C29A C31A H31D 109.4 . . ?
C29A C31A H31E 109.5 . . ?
H31D C31A H31E 109.5 . . ?
C29A C31A H31F 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
C6A C32A C33A 112.5(3) . . ?
C6A C32A H32C 109.1 . . ?
C33A C32A H32C 109.1 . . ?
C6A C32A H32D 109.1 . . ?
C33A C32A H32D 109.1 . . ?
H32C C32A H32D 107.8 . . ?
C32A C33A H33D 109.5 . . ?
C32A C33A H33E 109.5 . . ?
H33D C33A H33E 109.5 . . ?
C32A C33A H33F 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
C1' O1' C7' 113.3(3) . . ?
C2' O2' H02' 114(6) . . ?
C3' O3' H03' 109.5 . . ?
C4' O4' H04' 112(4) . . ?
C1' O5' C5' 113.4(3) . . ?
C6' O6' H06' 110(4) . . ?
O1' C1' O5' 112.7(3) . . ?
O1' C1' C2' 107.4(3) . . ?
O5' C1' C2' 110.3(3) . . ?
O1' C1' H1' 108.8 . . ?
O5' C1' H1' 108.8 . . ?
C2' C1' H1' 108.8 . . ?
O2' C2' C1' 110.1(3) . . ?
O2' C2' C3' 113.4(4) . . ?
C1' C2' C3' 110.1(3) . . ?
O2' C2' H2' 107.7 . . ?
C1' C2' H2' 107.7 . . ?
C3' C2' H2' 107.7 . . ?
O3' C3' C2' 109.2(3) . . ?
O3' C3' C4' 109.2(3) . . ?
C2' C3' C4' 110.5(3) . . ?
O3' C3' H3' 109.3 . . ?
C2' C3' H3' 109.3 . . ?
C4' C3' H3' 109.4 . . ?
O4' C4' C5' 108.0(3) . . ?
O4' C4' C3' 110.9(3) . . ?
C5' C4' C3' 109.7(3) . . ?
O4' C4' H4' 109.4 . . ?
C5' C4' H4' 109.4 . . ?
C3' C4' H4' 109.4 . . ?
O5' C5' C6' 106.2(3) . . ?
O5' C5' C4' 110.6(3) . . ?
C6' C5' C4' 113.9(3) . . ?
O5' C5' H5' 108.7 . . ?
C6' C5' H5' 108.7 . . ?
C4' C5' H5' 108.7 . . ?
O6' C6' C5' 112.4(3) . . ?
O6' C6' H6'A 109.1 . . ?
C5' C6' H6'A 109.1 . . ?
O6' C6' H6'B 109.1 . . ?
C5' C6' H6'B 109.1 . . ?
H6'A C6' H6'B 107.9 . . ?
O1' C7' H7'A 109.5 . . ?
O1' C7' H7'B 109.5 . . ?
H7'A C7' H7'B 109.5 . . ?
O1' C7' H7'C 109.5 . . ?
H7'A C7' H7'C 109.5 . . ?
H7'B C7' H7'C 109.5 . . ?
C1" O1" C7" 113.4(3) . . ?
C2" O2" H02" 108(4) . . ?
C3" O3" H03" 106(5) . . ?
C4" O4" H04" 113(5) . . ?
C1" O5" C5" 113.5(3) . . ?
C6" O6" H06" 106(5) . . ?
O1" C1" O5" 113.5(3) . . ?
O1" C1" C2" 106.6(3) . . ?
O5" C1" C2" 110.5(3) . . ?
O1" C1" H1" 108.7 . . ?
O5" C1" H1" 108.7 . . ?
C2" C1" H1" 108.7 . . ?
O2" C2" C1" 109.6(3) . . ?
O2" C2" C3" 112.2(3) . . ?
C1" C2" C3" 111.0(3) . . ?
O2" C2" H2" 108.0 . . ?
C1" C2" H2" 108.0 . . ?
C3" C2" H2" 108.0 . . ?
O3" C3" C4" 108.6(3) . . ?
O3" C3" C2" 110.5(3) . . ?
C4" C3" C2" 109.8(3) . . ?
O3" C3" H3" 109.3 . . ?
C4" C3" H3" 109.3 . . ?
C2" C3" H3" 109.3 . . ?
O4" C4" C3" 111.7(3) . . ?
O4" C4" C5" 107.8(3) . . ?
C3" C4" C5" 109.2(3) . . ?
O4" C4" H4" 109.3 . . ?
C3" C4" H4" 109.3 . . ?
C5" C4" H4" 109.3 . . ?
O5" C5" C6" 105.9(3) . . ?
O5" C5" C4" 110.7(3) . . ?
C6" C5" C4" 114.0(4) . . ?
O5" C5" H5" 108.7 . . ?
C6" C5" H5" 108.7 . . ?
C4" C5" H5" 108.7 . . ?
O6" C6" C5" 111.8(4) . . ?
O6" C6" H6"A 109.3 . . ?
C5" C6" H6"A 109.3 . . ?
O6" C6" H6"B 109.2 . . ?
C5" C6" H6"B 109.3 . . ?
H6"A C6" H6"B 107.9 . . ?
O1" C7" H7"A 109.5 . . ?
O1" C7" H7"B 109.5 . . ?
H7"A C7" H7"B 109.5 . . ?
O1" C7" H7"C 109.5 . . ?
H7"A C7" H7"C 109.5 . . ?
H7"B C7" H7"C 109.5 . . ?
H1WA O1W H1WB 106.6 . . ?
C1B O1B H1B 109.5 . . ?
O1B C1B H1BA 109.4 . . ?
O1B C1B H1BB 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
O1B C1B H1BC 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
C1C O1C H1C 109.4 . . ?
O1C C1C H1CA 109.4 . . ?
O1C C1C H1CB 109.5 . . ?
H1CA C1C H1CB 109.5 . . ?
O1C C1C H1CC 109.5 . . ?
H1CA C1C H1CC 109.5 . . ?
H1CB C1C H1CC 109.5 . . ?
C1D O1D H1D 111(4) . . ?
O1D C1D H1D1 109.5 . . ?
O1D C1D H1D2 109.4 . . ?
H1D1 C1D H1D2 109.5 . . ?
O1D C1D H1D3 109.5 . . ?
H1D1 C1D H1D3 109.5 . . ?
H1D2 C1D H1D3 109.5 . . ?
C1E O1E H1E 110.3 . . ?
O1E C1E H1EA 109.5 . . ?
O1E C1E H1EB 109.5 . . ?
H1EA C1E H1EB 109.5 . . ?
O1E C1E H1EC 109.4 . . ?
H1EA C1E H1EC 109.5 . . ?
H1EB C1E H1EC 109.5 . . ?
C1G O1G H1G 106.5 . . ?
O1G C1G H1G1 109.3 . . ?
O1G C1G H1G2 109.7 . . ?
H1G1 C1G H1G2 109.2 . . ?
O1G C1G H1G3 110.2 . . ?
H1G1 C1G H1G3 109.1 . . ?
H1G2 C1G H1G3 109.2 . . ?
C1F O1F H1F 108.9 . . ?
O1F C1F H1F1 109.3 . . ?
O1F C1F H1F2 109.3 . . ?
H1F1 C1F H1F2 109.5 . . ?
O1F C1F H1F3 109.8 . . ?
H1F1 C1F H1F3 109.5 . . ?
H1F2 C1F H1F3 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
C6 C1 C2 C3 5.9(5) . . . . ?
C7 C1 C2 C3 -173.4(3) . . . . ?
C6 C1 C2 C14 -172.7(3) . . . . ?
C7 C1 C2 C14 8.0(5) . . . . ?
C1 C2 C3 C4 -3.9(5) . . . . ?
C14 C2 C3 C4 174.8(3) . . . . ?
C1 C2 C3 C16 175.1(3) . . . . ?
C14 C2 C3 C16 -6.3(5) . . . . ?
C2 C3 C4 C5 0.4(5) . . . . ?
C16 C3 C4 C5 -178.6(3) . . . . ?
C2 C3 C4 C23 179.0(3) . . . . ?
C16 C3 C4 C23 0.0(5) . . . . ?
C3 C4 C5 C6 1.1(5) . . . . ?
C23 C4 C5 C6 -177.5(3) . . . . ?
C3 C4 C5 C25 -175.3(3) . . . . ?
C23 C4 C5 C25 6.1(5) . . . . ?
C2 C1 C6 C5 -4.5(5) . . . . ?
C7 C1 C6 C5 174.8(3) . . . . ?
C2 C1 C6 C32 175.2(3) . . . . ?
C7 C1 C6 C32 -5.5(5) . . . . ?
C4 C5 C6 C1 0.9(5) . . . . ?
C25 C5 C6 C1 177.3(3) . . . . ?
C4 C5 C6 C32 -178.8(3) . . . . ?
C25 C5 C6 C32 -2.4(5) . . . . ?
C8 N1 C7 C1 -176.0(3) . . . . ?
C6 C1 C7 N1 80.1(4) . . . . ?
C2 C1 C7 N1 -100.6(4) . . . . ?
C7 N1 C8 N3 -1.5(6) . . . . ?
C7 N1 C8 N2 178.2(3) . . . . ?
C11 N3 C8 N1 179.9(4) . . . . ?
C11 N3 C8 N2 0.1(6) . . . . ?
C9 N2 C8 N1 179.4(3) . . . . ?
C9 N2 C8 N3 -0.9(6) . . . . ?
C8 N2 C9 C10 0.7(6) . . . . ?
C8 N2 C9 C12 -178.9(4) . . . . ?
N2 C9 C10 C11 0.1(6) . . . . ?
C12 C9 C10 C11 179.8(4) . . . . ?
C8 N3 C11 C10 0.8(6) . . . . ?
C8 N3 C11 C13 179.5(4) . . . . ?
C9 C10 C11 N3 -0.9(6) . . . . ?
C9 C10 C11 C13 -179.5(4) . . . . ?
C3 C2 C14 C15 91.2(4) . . . . ?
C1 C2 C14 C15 -90.1(4) . . . . ?
C17 N4 C16 C3 160.6(3) . . . . ?
C2 C3 C16 N4 104.3(4) . . . . ?
C4 C3 C16 N4 -76.7(4) . . . . ?
C20 N6 C17 N5 -1.9(6) . . . . ?
C20 N6 C17 N4 178.8(3) . . . . ?
C18 N5 C17 N6 3.5(6) . . . . ?
C18 N5 C17 N4 -177.2(3) . . . . ?
C16 N4 C17 N6 11.9(5) . . . . ?
C16 N4 C17 N5 -167.5(3) . . . . ?
C17 N5 C18 C19 -2.7(6) . . . . ?
C17 N5 C18 C21 177.7(4) . . . . ?
N5 C18 C19 C20 0.6(6) . . . . ?
C21 C18 C19 C20 -179.9(4) . . . . ?
C17 N6 C20 C19 -0.6(6) . . . . ?
C17 N6 C20 C22 179.4(4) . . . . ?
C18 C19 C20 N6 1.2(6) . . . . ?
C18 C19 C20 C22 -178.8(4) . . . . ?
C5 C4 C23 C24 85.8(4) . . . . ?
C3 C4 C23 C24 -92.8(4) . . . . ?
C26 N7 C25 C5 -173.2(3) . . . . ?
C6 C5 C25 N7 -94.4(4) . . . . ?
C4 C5 C25 N7 82.0(4) . . . . ?
C29 N9 C26 N8 2.9(6) . . . . ?
C29 N9 C26 N7 -178.3(3) . . . . ?
C27 N8 C26 N9 -2.8(6) . . . . ?
C27 N8 C26 N7 178.4(3) . . . . ?
C25 N7 C26 N9 2.8(6) . . . . ?
C25 N7 C26 N8 -178.3(4) . . . . ?
C26 N8 C27 C28 -0.2(6) . . . . ?
C26 N8 C27 C30 177.8(4) . . . . ?
N8 C27 C28 C29 2.7(7) . . . . ?
C30 C27 C28 C29 -175.2(4) . . . . ?
C26 N9 C29 C28 0.0(6) . . . . ?
C26 N9 C29 C31 179.5(4) . . . . ?
C27 C28 C29 N9 -2.7(7) . . . . ?
C27 C28 C29 C31 177.9(4) . . . . ?
C1 C6 C32 C33 94.2(4) . . . . ?
C5 C6 C32 C33 -86.1(4) . . . . ?
C6A C1A C2A C3A 5.4(5) . . . . ?
C7A C1A C2A C3A -175.1(3) . . . . ?
C6A C1A C2A C14A -175.0(3) . . . . ?
C7A C1A C2A C14A 4.5(5) . . . . ?
C1A C2A C3A C4A -4.4(5) . . . . ?
C14A C2A C3A C4A 176.0(3) . . . . ?
C1A C2A C3A C16A 175.8(3) . . . . ?
C14A C2A C3A C16A -3.9(5) . . . . ?
C2A C3A C4A C5A 1.7(5) . . . . ?
C16A C3A C4A C5A -178.5(3) . . . . ?
C2A C3A C4A C23A -178.8(3) . . . . ?
C16A C3A C4A C23A 1.0(5) . . . . ?
C3A C4A C5A C6A 0.0(5) . . . . ?
C23A C4A C5A C6A -179.4(3) . . . . ?
C3A C4A C5A C25A -176.0(3) . . . . ?
C23A C4A C5A C25A 4.5(5) . . . . ?
C4A C5A C6A C1A 0.9(5) . . . . ?
C25A C5A C6A C1A 177.0(3) . . . . ?
C4A C5A C6A C32A -178.7(3) . . . . ?
C25A C5A C6A C32A -2.7(5) . . . . ?
C2A C1A C6A C5A -3.7(5) . . . . ?
C7A C1A C6A C5A 176.8(3) . . . . ?
C2A C1A C6A C32A 176.0(3) . . . . ?
C7A C1A C6A C32A -3.5(5) . . . . ?
C8A N1A C7A C1A -161.8(3) . . . . ?
C2A C1A C7A N1A -103.1(4) . . . . ?
C6A C1A C7A N1A 76.4(4) . . . . ?
C9A N2A C8A N3A -3.1(6) . . . . ?
C9A N2A C8A N1A 177.8(3) . . . . ?
C11A N3A C8A N2A 3.0(6) . . . . ?
C11A N3A C8A N1A -177.9(3) . . . . ?
C7A N1A C8A N2A 169.2(3) . . . . ?
C7A N1A C8A N3A -10.0(6) . . . . ?
C8A N2A C9A C10A 1.0(5) . . . . ?
C8A N2A C9A C12A -178.5(4) . . . . ?
N2A C9A C10A C11A 0.9(6) . . . . ?
C12A C9A C10A C11A -179.7(4) . . . . ?
C8A N3A C11A C10A -0.8(6) . . . . ?
C8A N3A C11A C13A 179.4(4) . . . . ?
C9A C10A C11A N3A -1.0(6) . . . . ?
C9A C10A C11A C13A 178.8(4) . . . . ?
C1A C2A C14A C15A -89.8(4) . . . . ?
C3A C2A C14A C15A 89.8(4) . . . . ?
C17A N4A C16A C3A 168.5(4) . . . . ?
C4A C3A C16A N4A -79.0(4) . . . . ?
C2A C3A C16A N4A 100.8(4) . . . . ?
C20A N6A C17A N5A -1.9(6) . . . . ?
C20A N6A C17A N4A 177.4(4) . . . . ?
C18A N5A C17A N6A 2.8(6) . . . . ?
C18A N5A C17A N4A -176.5(4) . . . . ?
C16A N4A C17A N6A 12.8(6) . . . . ?
C16A N4A C17A N5A -167.8(4) . . . . ?
C17A N5A C18A C19A -1.0(7) . . . . ?
C17A N5A C18A C21A 179.0(4) . . . . ?
N5A C18A C19A C20A -1.3(7) . . . . ?
C21A C18A C19A C20A 178.7(5) . . . . ?
C17A N6A C20A C19A -0.8(6) . . . . ?
C17A N6A C20A C22A 179.6(4) . . . . ?
C18A C19A C20A N6A 2.3(7) . . . . ?
C18A C19A C20A C22A -178.1(5) . . . . ?
C3A C4A C23A C24A -93.0(5) . . . . ?
C5A C4A C23A C24A 86.4(4) . . . . ?
C26A N7A C25A C5A -179.9(3) . . . . ?
C6A C5A C25A N7A -90.4(4) . . . . ?
C4A C5A C25A N7A 85.7(4) . . . . ?
C29A N9A C26A N8A 2.6(6) . . . . ?
C29A N9A C26A N7A -179.1(3) . . . . ?
C27A N8A C26A N9A -2.3(6) . . . . ?
C27A N8A C26A N7A 179.4(4) . . . . ?
C25A N7A C26A N9A 1.4(5) . . . . ?
C25A N7A C26A N8A 180.0(3) . . . . ?
C26A N8A C27A C28A 1.0(6) . . . . ?
C26A N8A C27A C30A -177.1(4) . . . . ?
N8A C27A C28A C29A -0.3(7) . . . . ?
C30A C27A C28A C29A 177.7(5) . . . . ?
C26A N9A C29A C28A -1.6(6) . . . . ?
C26A N9A C29A C31A 175.2(4) . . . . ?
C27A C28A C29A N9A 0.6(7) . . . . ?
C27A C28A C29A C31A -176.0(4) . . . . ?
C5A C6A C32A C33A -85.6(4) . . . . ?
C1A C6A C32A C33A 94.7(4) . . . . ?
C7' O1' C1' O5' 80.1(4) . . . . ?
C7' O1' C1' C2' -158.1(3) . . . . ?
C5' O5' C1' O1' 59.7(4) . . . . ?
C5' O5' C1' C2' -60.4(4) . . . . ?
O1' C1' C2' O2' 59.6(4) . . . . ?
O5' C1' C2' O2' -177.2(3) . . . . ?
O1' C1' C2' C3' -66.1(4) . . . . ?
O5' C1' C2' C3' 57.2(4) . . . . ?
O2' C2' C3' O3' 61.6(4) . . . . ?
C1' C2' C3' O3' -174.6(3) . . . . ?
O2' C2' C3' C4' -178.4(3) . . . . ?
C1' C2' C3' C4' -54.6(4) . . . . ?
O3' C3' C4' O4' -67.3(4) . . . . ?
C2' C3' C4' O4' 172.7(3) . . . . ?
O3' C3' C4' C5' 173.5(3) . . . . ?
C2' C3' C4' C5' 53.5(4) . . . . ?
C1' O5' C5' C6' -176.4(3) . . . . ?
C1' O5' C5' C4' 59.6(4) . . . . ?
O4' C4' C5' O5' -175.6(3) . . . . ?
C3' C4' C5' O5' -54.6(4) . . . . ?
O4' C4' C5' C6' 64.9(4) . . . . ?
C3' C4' C5' C6' -174.1(3) . . . . ?
O5' C5' C6' O6' -64.8(4) . . . . ?
C4' C5' C6' O6' 57.2(4) . . . . ?
C7" O1" C1" O5" 71.6(5) . . . . ?
C7" O1" C1" C2" -166.5(4) . . . . ?
C5" O5" C1" O1" 61.0(4) . . . . ?
C5" O5" C1" C2" -58.8(4) . . . . ?
O1" C1" C2" O2" 55.9(4) . . . . ?
O5" C1" C2" O2" 179.7(3) . . . . ?
O1" C1" C2" C3" -68.6(4) . . . . ?
O5" C1" C2" C3" 55.2(4) . . . . ?
O2" C2" C3" O3" 63.0(4) . . . . ?
C1" C2" C3" O3" -173.9(3) . . . . ?
O2" C2" C3" C4" -177.2(3) . . . . ?
C1" C2" C3" C4" -54.2(4) . . . . ?
O3" C3" C4" O4" -65.5(4) . . . . ?
C2" C3" C4" O4" 173.6(3) . . . . ?
O3" C3" C4" C5" 175.3(3) . . . . ?
C2" C3" C4" C5" 54.4(4) . . . . ?
C1" O5" C5" C6" -175.7(4) . . . . ?
C1" O5" C5" C4" 60.2(4) . . . . ?
O4" C4" C5" O5" -178.5(3) . . . . ?
C3" C4" C5" O5" -56.9(4) . . . . ?
O4" C4" C5" C6" 62.1(4) . . . . ?
C3" C4" C5" C6" -176.2(3) . . . . ?
O5" C5" C6" O6" -58.0(5) . . . . ?
C4" C5" C6" O6" 64.0(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 O2' 0.889(15) 1.941(18) 2.824(4) 172(6) .
N4 H4 O5' 0.888(14) 2.65(3) 3.454(4) 151(5) .
N7 H7 O3' 0.898(15) 1.986(17) 2.879(5) 173(5) .
O2' H02' O1W 0.832(15) 1.92(3) 2.729(6) 165(8) .
O3' H03' O1E 0.84 1.84 2.637(7) 158.3 .
O4' H04' N8 0.844(15) 2.09(2) 2.919(5) 166(6) .
O6' H06' N5 0.847(14) 1.959(19) 2.793(5) 168(5) .
N1A H1A O2" 0.891(14) 2.06(2) 2.908(5) 158(5) .
N4A H4A O5" 0.891(14) 2.53(3) 3.344(4) 152(4) .
N7A H7A O3" 0.893(14) 2.048(18) 2.930(5) 169(5) .
O2" H02" O1" 0.844(15) 2.26(5) 2.713(4) 113(4) .
O3" H03" O1C 0.850(15) 1.96(3) 2.771(4) 158(6) .
O4" H04" N8A 0.840(15) 2.138(18) 2.973(5) 173(7) .
O6" H06" N5A 0.833(15) 1.99(3) 2.791(5) 162(7) .
O1W H1WB O1E 0.85 2.03 2.824(9) 156.2 .
O1W H1WA N2 0.85 2.17 2.898(6) 143.8 .
O1B H1B N6A 0.84 2.27 3.098(6) 168.5 1_554
O1C H1C N2A 0.84 1.98 2.818(4) 174.4 .
O1D H1D N3 0.849(15) 2.21(7) 3.060(6) 172(7) 1_556
O1E H1E O1G 0.85 1.82 2.668(13) 176.3 1_545
O1F H1F O6" 0.85 1.84 2.684(5) 174.8 1_545
O1G H1G O1F 0.85 1.81 2.652(13) 168.7 1_665
C12 H12A O6' 0.98 2.54 3.500(5) 166.9 1_545
C23 H23B N4 0.99 2.53 3.268(5) 131.1 .
C32 H32A N1 0.99 2.51 3.255(5) 131.8 .
C19A H19A O1C 0.95 2.50 3.424(5) 165.6 1_565
C23A H23D N4A 0.99 2.56 3.284(5) 130.1 .
C31A H31D O6' 0.98 2.49 3.390(5) 152.2 1_455
C32A H32C N1A 0.99 2.45 3.202(5) 132.5 .
C6" H6"A O1W 0.99 2.45 3.369(8) 154.3 1_565
C2' H2' Cg1 1.00 2.74 3.662(4) 153.8 .
C14 H14B Cg2' 0.99 2.95 3.775(6) 141.6 1_554
C2" H2" Cg1' 1.00 2.75 3.698(4) 157.9 .
C10A H10A Cg2 0.95 2.80 3.558(4) 137.6 1_556
C14A H14C Cg3 0.99 2.79 3.612(4) 140.9 1_556
C1F H1F2 Cg4 0.98 2.93 3.587(9) 125.5 1_455
C1G H1G2 Cg4' 0.98 2.92 3.692(6) 136.7 1_655

_iucr_geom_hbonds_special_details 
;
Cg1 represents the centroid of the C1-C6 ring;
Cg2 represents the centroid of the C8-C11/N2/N3;
Cg3 represents the centroid of the C17-C20/N5/N6;
Cg4 represents the centroid of the C26-C29/N8/N9;
Cg1' represents the centroid of the C1A-C16A ring;
Cg2' represents the centroid of the C8A-C11A/N2A/N3A;
Cg4' represents the centroid of the C26A-C29A/N8A/N9A
;

_refine_diff_density_max         0.579
_refine_diff_density_min         -0.562
_refine_diff_density_rms         0.063

