# Supplementary Information (SI) for Nanoscale.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2420787'
loop_
_audit_author_name
_audit_author_address
'Erica Scarel'
;University of Trieste
Italy
;
_audit_update_record             
;
2025-01-31 deposited with the CCDC.	2026-01-06 downloaded from the CCDC.
;

_audit_creation_date             2025-01-24T16:06:16-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C47 H45 N7 O5, 0.7(C1 H4 O1), 2(O H2)'
_chemical_formula_sum            'C47.36 H48.44 N7 O6.36'
_chemical_formula_weight         817.49
_chemical_absolute_configuration syn

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_space_group_name_Hall  'P 1'
_symmetry_Int_Tables_number      1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   4.9700(10)
_cell_length_b                   16.570(3)
_cell_length_c                   26.380(5)
_cell_angle_alpha                92.56(3)
_cell_angle_beta                 91.80(3)
_cell_angle_gamma                97.83(3)
_cell_volume                     2148.5(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2964
_cell_measurement_theta_min      0.762
_cell_measurement_theta_max      25.942
_cell_measurement_wavelength     0.7

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       stick
_exptl_crystal_colour            red
_exptl_crystal_size_max          0
_exptl_crystal_size_mid          0
_exptl_crystal_size_min          0
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             865

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_type   none

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_measurement_device_type  'Dectris Pilatus 2M'
_diffrn_measurement_method       'Rotating Crystal'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0831
_diffrn_reflns_av_unetI/netI     0.088
_diffrn_reflns_number            56489
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         0.762
_diffrn_reflns_theta_max         25.942
_diffrn_reflns_theta_full        24.835
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_reflns_Friedel_fraction_full    0.99
_reflns_Friedel_fraction_max     0.991
_reflns_Friedel_coverage         0.991
_reflns_number_total             17482
_reflns_number_gt                13175
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2019/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0627P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         17482
_refine_ls_number_parameters     1121
_refine_ls_number_restraints     9
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0525
_refine_ls_wR_factor_ref         0.1463
_refine_ls_wR_factor_gt          0.1386
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 5843 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.8(4)
_refine_diff_density_max         0.014
_refine_diff_density_min         -0.014
_refine_diff_density_rms         0.002

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
N N 0.0064 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.011 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_3 O -0.0992(12) 0.5115(3) 0.30693(17) 0.1235(17) Uani 1 1 d . . . . .
N1_3 N 1.3500(9) -0.2067(3) 0.67827(14) 0.0846(11) Uani 1 1 d . . . . .
C1_3 C 1.0170(11) -0.1871(3) 0.61547(17) 0.0841(12) Uani 1 1 d . . . . .
H1_3 H 0.911699 -0.151195 0.599386 0.101 Uiso 1 1 calc R U . . .
O2_3 O 0.4071(5) 0.10624(16) 0.24087(10) 0.0654(7) Uani 1 1 d . . . . .
N2_3 N 0.8076(9) -0.3076(3) 0.56310(16) 0.0889(11) Uani 1 1 d . . . . .
C2_3 C 1.2034(11) -0.1576(3) 0.65322(18) 0.0845(12) Uani 1 1 d . . . . .
H2_3 H 1.230232 -0.100773 0.662026 0.101 Uiso 1 1 calc R U . . .
O3_3 O -0.2518(5) 0.26904(16) 0.16859(11) 0.0692(7) Uani 1 1 d . . . . .
N3_3 N 0.6485(9) -0.2551(3) 0.54353(15) 0.0852(11) Uani 1 1 d . . . . .
C3_3 C 1.3151(13) -0.2864(4) 0.6647(2) 0.0974(15) Uani 1 1 d . . . . .
H3_3 H 1.417143 -0.321105 0.682703 0.117 Uiso 1 1 calc R U . . .
O4_3 O 0.5366(6) 0.47458(19) 0.18978(12) 0.0772(8) Uani 1 1 d . . . . .
N4_3 N -0.0601(8) -0.1456(2) 0.43999(14) 0.0793(10) Uani 1 1 d . . . . .
C4_3 C 1.1415(13) -0.3195(3) 0.6267(2) 0.0968(15) Uani 1 1 d . . . . .
H4_3 H 1.128321 -0.376115 0.617696 0.116 Uiso 1 1 calc R U . . .
O5_3 O 0.1765(16) 0.6188(4) 0.3280(2) 0.161(3) Uani 1 1 d . . . . .
N5_3 N -0.0134(6) 0.14201(18) 0.22841(11) 0.0592(7) Uani 1 1 d . . . . .
H5_3 H -0.163327 0.151947 0.242891 0.071 Uiso 1 1 calc R U . . .
C5_3 C 0.9800(10) -0.2707(3) 0.60022(17) 0.0815(12) Uani 1 1 d . . . . .
N6_3 N 0.1977(6) 0.30776(19) 0.16402(12) 0.0633(8) Uani 1 1 d . . . . .
H6_3 H 0.359934 0.29515 0.171739 0.076 Uiso 1 1 calc R U . . .
C6_3 C 1.5433(12) -0.1730(4) 0.71933(18) 0.0924(14) Uani 1 1 d . . . . .
H6A_3 H 1.712817 -0.196476 0.715969 0.139 Uiso 1 1 calc R U . . .
H6B_3 H 1.465787 -0.186294 0.752124 0.139 Uiso 1 1 calc R U . . .
H6C_3 H 1.580705 -0.113598 0.717386 0.139 Uiso 1 1 calc R U . . .
N7_3 N 0.1111(7) 0.4903(2) 0.21141(13) 0.0695(8) Uani 1 1 d . . . . .
H7N_3 H -0.058169 0.46621 0.210815 0.083 Uiso 1 1 calc R U . . .
C7_3 C 0.4822(11) -0.2861(3) 0.50722(18) 0.0865(13) Uani 1 1 d . . . . .
H7C_3 H 0.480637 -0.341065 0.495279 0.104 Uiso 1 1 calc R U . . .
C8_3 C 0.2977(11) -0.2362(3) 0.48478(17) 0.0826(12) Uani 1 1 d . . . . .
C9_3 C 0.1195(12) -0.2692(3) 0.44498(19) 0.0894(13) Uani 1 1 d . . . . .
H9_3 H 0.121473 -0.32385 0.432547 0.107 Uiso 1 1 calc R U . . .
C10_3 C -0.0593(11) -0.2227(3) 0.42372(18) 0.0875(13) Uani 1 1 d . . . . .
H10_3 H -0.183357 -0.245808 0.397169 0.105 Uiso 1 1 calc R U . . .
C11_3 C 0.1066(10) -0.1111(3) 0.47817(16) 0.0783(11) Uani 1 1 d . . . . .
H11_3 H 0.100101 -0.056109 0.489242 0.094 Uiso 1 1 calc R U . . .
C12_3 C 0.2868(10) -0.1548(3) 0.50140(16) 0.0792(11) Uani 1 1 d . . . . .
H12_3 H 0.403869 -0.1302 0.528599 0.095 Uiso 1 1 calc R U . . .
C13_3 C -0.2508(10) -0.0952(3) 0.41579(17) 0.0806(11) Uani 1 1 d . . . . .
H13A_3 H -0.319173 -0.059751 0.442258 0.097 Uiso 1 1 calc R U . . .
H13B_3 H -0.408549 -0.131631 0.400043 0.097 Uiso 1 1 calc R U . . .
C14_3 C -0.1158(8) -0.0424(3) 0.37555(14) 0.0712(10) Uani 1 1 d . . . . .
C15_3 C 0.0857(9) -0.0643(3) 0.34493(16) 0.0737(10) Uani 1 1 d . . . . .
H15_3 H 0.158821 -0.113457 0.350383 0.088 Uiso 1 1 calc R U . . .
C16_3 C 0.1821(8) -0.0154(2) 0.30641(15) 0.0679(9) Uani 1 1 d . . . . .
H16_3 H 0.323901 -0.030253 0.286127 0.082 Uiso 1 1 calc R U . . .
C17_3 C 0.0705(7) 0.0556(2) 0.29747(13) 0.0616(8) Uani 1 1 d . . . . .
C18_3 C -0.1321(8) 0.0782(2) 0.32838(14) 0.0667(9) Uani 1 1 d . . . . .
H18_3 H -0.209347 0.126424 0.322442 0.08 Uiso 1 1 calc R U . . .
C19_3 C -0.2202(8) 0.0300(3) 0.36768(14) 0.0699(10) Uani 1 1 d . . . . .
H19_3 H -0.3532 0.04651 0.389528 0.084 Uiso 1 1 calc R U . . .
C20_3 C 0.1719(7) 0.1038(2) 0.25368(13) 0.0588(8) Uani 1 1 d . . . . .
C21_3 C 0.0413(7) 0.1661(2) 0.17701(13) 0.0593(8) Uani 1 1 d . . . . .
H21_3 H 0.237652 0.16393 0.170729 0.071 Uiso 1 1 calc R U . . .
C22_3 C -0.0187(7) 0.2528(2) 0.16998(13) 0.0604(8) Uani 1 1 d . . . . .
C23_3 C 0.1764(7) 0.3883(2) 0.14514(14) 0.0634(9) Uani 1 1 d . . . . .
H23_3 H -0.01993 0.392652 0.138187 0.076 Uiso 1 1 calc R U . . .
C24_3 C 0.2916(8) 0.4553(2) 0.18440(15) 0.0671(9) Uani 1 1 d . . . . .
C25_3 C 0.1822(9) 0.5663(3) 0.24176(16) 0.0746(10) Uani 1 1 d . . . . .
H25_3 H 0.384759 0.579385 0.244387 0.09 Uiso 1 1 calc R U . . .
C26_3 C 0.0732(11) 0.5630(3) 0.29618(19) 0.0856(12) Uani 1 1 d . . . . .
C27_3 C -0.1335(8) 0.1078(2) 0.13747(14) 0.0655(9) Uani 1 1 d . . . . .
H27A_3 H -0.327025 0.114958 0.140494 0.079 Uiso 1 1 calc R U . . .
H27B_3 H -0.079158 0.122256 0.102881 0.079 Uiso 1 1 calc R U . . .
C28_3 C -0.1019(7) 0.0199(2) 0.14477(14) 0.0656(9) Uani 1 1 d . . . . .
C29_3 C -0.2616(8) -0.0240(3) 0.17880(18) 0.0739(10) Uani 1 1 d . . . . .
H29_3 H -0.397808 0.000645 0.195739 0.089 Uiso 1 1 calc R U . . .
C30_3 C -0.2260(10) -0.1036(3) 0.1886(2) 0.0827(12) Uani 1 1 d . . . . .
H30_3 H -0.334457 -0.132655 0.212644 0.099 Uiso 1 1 calc R U . . .
C31_3 C -0.0322(9) -0.1406(3) 0.16323(19) 0.0774(11) Uani 1 1 d . . . . .
H31_3 H -0.009756 -0.195391 0.169436 0.093 Uiso 1 1 calc R U . . .
C32_3 C 0.1269(9) -0.0983(3) 0.12924(17) 0.0745(10) Uani 1 1 d . . . . .
H32_3 H 0.261359 -0.123595 0.112182 0.089 Uiso 1 1 calc R U . . .
C33_3 C 0.0926(8) -0.0179(3) 0.11946(15) 0.0696(9) Uani 1 1 d . . . . .
H33_3 H 0.202204 0.010929 0.095497 0.084 Uiso 1 1 calc R U . . .
C34_3 C 0.3275(8) 0.3989(3) 0.09510(16) 0.0723(10) Uani 1 1 d . . . . .
H34A_3 H 0.294237 0.451166 0.080953 0.087 Uiso 1 1 calc R U . . .
H34B_3 H 0.525141 0.402272 0.102672 0.087 Uiso 1 1 calc R U . . .
C35_3 C 0.2432(8) 0.3309(3) 0.05550(15) 0.0701(10) Uani 1 1 d . . . . .
C36_3 C 0.0371(9) 0.3367(3) 0.01920(17) 0.0794(11) Uani 1 1 d . . . . .
H36_3 H -0.049362 0.384376 0.018951 0.095 Uiso 1 1 calc R U . . .
C37_3 C -0.0420(10) 0.2734(3) -0.01639(19) 0.0859(12) Uani 1 1 d . . . . .
H37_3 H -0.184822 0.277595 -0.040505 0.103 Uiso 1 1 calc R U . . .
C38_3 C 0.0847(11) 0.2040(3) -0.0173(2) 0.0865(12) Uani 1 1 d . . . . .
H38_3 H 0.031521 0.161227 -0.042241 0.104 Uiso 1 1 calc R U . . .
C39_3 C 0.2879(11) 0.1972(3) 0.0182(2) 0.0892(13) Uani 1 1 d . . . . .
H39_3 H 0.372447 0.149167 0.018287 0.107 Uiso 1 1 calc R U . . .
C40_3 C 0.3695(10) 0.2603(3) 0.05391(18) 0.0800(11) Uani 1 1 d . . . . .
H40_3 H 0.513517 0.255669 0.077681 0.096 Uiso 1 1 calc R U . . .
C41_3 C 0.0672(9) 0.6362(3) 0.21552(17) 0.0734(10) Uani 1 1 d . . . . .
H41A_3 H -0.133672 0.62691 0.216305 0.088 Uiso 1 1 calc R U . . .
H41B_3 H 0.131535 0.688244 0.234807 0.088 Uiso 1 1 calc R U . . .
C42_3 C 0.1501(8) 0.6437(2) 0.16064(15) 0.0698(9) Uani 1 1 d . . . . .
C43_3 C -0.0115(9) 0.6014(3) 0.12122(17) 0.0755(10) Uani 1 1 d . . . . .
H43_3 H -0.17212 0.566595 0.128655 0.091 Uiso 1 1 calc R U . . .
C44_3 C 0.0618(11) 0.6099(3) 0.07105(19) 0.0849(12) Uani 1 1 d . . . . .
H44_3 H -0.04819 0.580043 0.044563 0.102 Uiso 1 1 calc R U . . .
C45_3 C 0.2883(11) 0.6602(3) 0.05941(18) 0.0829(12) Uani 1 1 d . . . . .
H45_3 H 0.334919 0.666006 0.024987 0.099 Uiso 1 1 calc R U . . .
C46_3 C 0.4519(10) 0.7031(3) 0.09817(19) 0.0829(12) Uani 1 1 d . . . . .
H46_3 H 0.610881 0.738318 0.090311 0.099 Uiso 1 1 calc R U . . .
C47_3 C 0.3814(9) 0.6943(3) 0.14871(17) 0.0744(10) Uani 1 1 d . . . . .
H47_3 H 0.493729 0.723456 0.175122 0.089 Uiso 1 1 calc R U . . .
O1_4 O 1.3980(7) 1.0308(2) 0.67508(12) 0.0843(9) Uani 1 1 d . . . . .
N1_4 N -0.4971(8) 0.3195(2) 0.34201(14) 0.0815(10) Uani 1 1 d . . . . .
C1_4 C -0.2720(9) 0.2422(3) 0.42229(14) 0.0705(10) Uani 1 1 d . . . . .
O2_4 O 0.5979(7) 0.6313(3) 0.78112(17) 0.1108(15) Uani 1 1 d . . . . .
N2_4 N -0.1706(8) 0.1995(2) 0.45892(13) 0.0731(9) Uani 1 1 d . . . . .
C2_4 C -0.1576(10) 0.3198(3) 0.40663(16) 0.0768(10) Uani 1 1 d . . . . .
H2_4 H 0.002142 0.347205 0.423801 0.092 Uiso 1 1 calc R U . . .
O3_4 O 1.4041(5) 0.80055(16) 0.84231(10) 0.0658(7) Uani 1 1 d . . . . .
N3_4 N 0.0551(7) 0.2414(2) 0.48207(12) 0.0722(9) Uani 1 1 d . . . . .
C3_4 C -0.2702(11) 0.3555(3) 0.36797(18) 0.0836(12) Uani 1 1 d . . . . .
H3_4 H -0.187693 0.407617 0.358644 0.1 Uiso 1 1 calc R U . . .
O4_4 O 0.7352(5) 0.97672(18) 0.79603(11) 0.0718(8) Uani 1 1 d . . . . .
N4_4 N 0.8666(8) 0.3318(2) 0.59445(12) 0.0723(9) Uani 1 1 d . . . . .
C4_4 C -0.6210(10) 0.2465(3) 0.35695(17) 0.0772(11) Uani 1 1 d . . . . .
H4_4 H -0.784653 0.22193 0.339752 0.093 Uiso 1 1 calc R U . . .
O5_4 O 1.1046(7) 1.1019(2) 0.63740(12) 0.0869(9) Uani 1 1 d . . . . .
N5_4 N 1.0321(6) 0.65378(19) 0.80687(11) 0.0616(7) Uani 1 1 d . . . . .
H5N_4 H 1.198092 0.645105 0.799915 0.074 Uiso 1 1 calc R U . . .
C5_4 C -0.5176(9) 0.2080(3) 0.39551(16) 0.0729(10) Uani 1 1 d . . . . .
H5C_4 H -0.610132 0.157221 0.404995 0.087 Uiso 1 1 calc R U . . .
N6_4 N 1.0064(6) 0.85488(18) 0.84036(11) 0.0591(7) Uani 1 1 d . . . . .
H6N_4 H 0.828 0.84373 0.839652 0.071 Uiso 1 1 calc R U . . .
C6_4 C 0.1722(9) 0.2051(3) 0.51661(15) 0.0723(10) Uani 1 1 d . . . . .
H6C_4 H 0.101756 0.151393 0.525025 0.087 Uiso 1 1 calc R U . . .
N7_4 N 1.1368(7) 1.0157(2) 0.76124(12) 0.0691(8) Uani 1 1 d . . . . .
H7_4 H 1.314064 1.016096 0.762754 0.083 Uiso 1 1 calc R U . . .
C7_4 C 0.4143(9) 0.2481(3) 0.54246(14) 0.0704(10) Uani 1 1 d . . . . .
C8_4 C 0.5453(9) 0.2133(3) 0.58232(15) 0.0724(10) Uani 1 1 d . . . . .
H8_4 H 0.47849 0.159827 0.591817 0.087 Uiso 1 1 calc R U . . .
C9_4 C 0.7664(9) 0.2556(3) 0.60726(15) 0.0727(10) Uani 1 1 d . . . . .
H9_4 H 0.852657 0.231464 0.634201 0.087 Uiso 1 1 calc R U . . .
C10_4 C 0.7511(9) 0.3653(3) 0.55471(15) 0.0731(10) Uani 1 1 d . . . . .
H10_4 H 0.828855 0.417464 0.544609 0.088 Uiso 1 1 calc R U . . .
C11_4 C 0.5278(9) 0.3261(2) 0.52917(14) 0.0722(10) Uani 1 1 d . . . . .
H11_4 H 0.447301 0.35151 0.50209 0.087 Uiso 1 1 calc R U . . .
C12_4 C -0.6090(14) 0.3597(4) 0.2989(2) 0.1052(18) Uani 1 1 d . . . . .
H12A_4 H -0.668584 0.318999 0.271338 0.158 Uiso 1 1 calc R U . . .
H12B_4 H -0.468623 0.401071 0.286855 0.158 Uiso 1 1 calc R U . . .
H12C_4 H -0.764296 0.385855 0.309891 0.158 Uiso 1 1 calc R U . . .
C13_4 C 1.0962(9) 0.3794(3) 0.62388(17) 0.0772(11) Uani 1 1 d . . . . .
H13A_4 H 1.212394 0.412323 0.600454 0.093 Uiso 1 1 calc R U . . .
H13B_4 H 1.207347 0.341293 0.639661 0.093 Uiso 1 1 calc R U . . .
C14_4 C 1.0068(8) 0.4360(3) 0.66534(16) 0.0706(10) Uani 1 1 d . . . . .
C15_4 C 0.8036(12) 0.4825(4) 0.6573(2) 0.0944(15) Uani 1 1 d . . . . .
H15_4 H 0.700984 0.476025 0.62602 0.113 Uiso 1 1 calc R U . . .
C16_4 C 0.7462(11) 0.5389(4) 0.6943(2) 0.0974(16) Uani 1 1 d . . . . .
H16_4 H 0.602621 0.569982 0.68803 0.117 Uiso 1 1 calc R U . . .
C17_4 C 0.8905(8) 0.5513(2) 0.73987(16) 0.0699(9) Uani 1 1 d . . . . .
C18_4 C 1.0861(11) 0.5016(3) 0.74872(17) 0.0831(12) Uani 1 1 d . . . . .
H18_4 H 1.184545 0.50657 0.780416 0.1 Uiso 1 1 calc R U . . .
C19_4 C 1.1405(12) 0.4446(3) 0.7120(2) 0.0927(14) Uani 1 1 d . . . . .
H19_4 H 1.274129 0.410365 0.719232 0.111 Uiso 1 1 calc R U . . .
C20_4 C 0.8246(8) 0.6158(3) 0.77792(16) 0.0715(10) Uani 1 1 d . . . . .
C21_4 C 0.9936(7) 0.7095(2) 0.84986(13) 0.0610(8) Uani 1 1 d . . . . .
H21_4 H 0.796178 0.714821 0.851976 0.073 Uiso 1 1 calc R U . . .
C22_4 C 1.1548(7) 0.7933(2) 0.84342(12) 0.0595(8) Uani 1 1 d . . . . .
C23_4 C 1.1300(7) 0.9397(2) 0.83814(13) 0.0626(8) Uani 1 1 d . . . . .
H23_4 H 1.327709 0.942361 0.83134 0.075 Uiso 1 1 calc R U . . .
C24_4 C 0.9851(8) 0.9785(2) 0.79584(14) 0.0646(9) Uani 1 1 d . . . . .
C25_4 C 1.0094(9) 1.0567(3) 0.72005(17) 0.0765(11) Uani 1 1 d . . . . .
H25_4 H 0.838609 1.020383 0.708774 0.092 Uiso 1 1 calc R U . . .
C26_4 C 1.1875(9) 1.0646(3) 0.67414(16) 0.0773(11) Uani 1 1 d . . . . .
C27_4 C 1.0964(8) 0.6770(2) 0.90026(15) 0.0675(9) Uani 1 1 d . . . . .
H27A_4 H 1.28864 0.668598 0.897046 0.081 Uiso 1 1 calc R U . . .
H27B_4 H 1.089191 0.718797 0.92802 0.081 Uiso 1 1 calc R U . . .
C28_4 C 0.9344(8) 0.5985(2) 0.91431(14) 0.0671(9) Uani 1 1 d . . . . .
C29_4 C 0.9981(9) 0.5235(3) 0.89619(15) 0.0731(10) Uani 1 1 d . . . . .
H29_4 H 1.144236 0.52171 0.873987 0.088 Uiso 1 1 calc R U . . .
C30_4 C 0.8508(10) 0.4513(3) 0.91017(17) 0.0775(11) Uani 1 1 d . . . . .
H30_4 H 0.896626 0.40045 0.897732 0.093 Uiso 1 1 calc R U . . .
C31_4 C 0.6377(9) 0.4535(3) 0.94217(16) 0.0768(11) Uani 1 1 d . . . . .
H31_4 H 0.535334 0.404052 0.951431 0.092 Uiso 1 1 calc R U . . .
C32_4 C 0.5721(9) 0.5275(3) 0.96088(17) 0.0778(11) Uani 1 1 d . . . . .
H32_4 H 0.425926 0.528904 0.983121 0.093 Uiso 1 1 calc R U . . .
C33_4 C 0.7210(9) 0.5997(3) 0.94698(15) 0.0717(10) Uani 1 1 d . . . . .
H33_4 H 0.67651 0.65041 0.959942 0.086 Uiso 1 1 calc R U . . .
C34_4 C 1.0919(8) 0.9894(2) 0.88785(14) 0.0664(9) Uani 1 1 d . . . . .
H34A_4 H 1.150939 1.047832 0.882686 0.08 Uiso 1 1 calc R U . . .
H34B_4 H 0.895937 0.982948 0.894988 0.08 Uiso 1 1 calc R U . . .
C35_4 C 1.2472(8) 0.9648(2) 0.93382(14) 0.0667(9) Uani 1 1 d . . . . .
C36_4 C 1.4787(9) 1.0120(3) 0.95309(15) 0.0715(10) Uani 1 1 d . . . . .
H36_4 H 1.542081 1.061264 0.93749 0.086 Uiso 1 1 calc R U . . .
C37_4 C 1.6228(9) 0.9896(3) 0.99483(16) 0.0771(11) Uani 1 1 d . . . . .
H37_4 H 1.783893 1.023065 1.007246 0.093 Uiso 1 1 calc R U . . .
C38_4 C 1.5329(10) 0.9190(3) 1.01828(16) 0.0802(11) Uani 1 1 d . . . . .
H38_4 H 1.631733 0.903125 1.046721 0.096 Uiso 1 1 calc R U . . .
C39_4 C 1.2974(10) 0.8714(3) 0.99999(16) 0.0759(11) Uani 1 1 d . . . . .
H39_4 H 1.233974 0.822551 1.015999 0.091 Uiso 1 1 calc R U . . .
C40_4 C 1.1520(9) 0.8942(2) 0.95843(14) 0.0696(9) Uani 1 1 d . . . . .
H40_4 H 0.987518 0.861737 0.946727 0.083 Uiso 1 1 calc R U . . .
C41_4 C 0.9243(9) 1.1382(3) 0.73951(18) 0.0798(11) Uani 1 1 d . . . . .
H41A_4 H 0.835425 1.162348 0.710878 0.096 Uiso 1 1 calc R U . . .
H41B_4 H 0.786724 1.126521 0.765491 0.096 Uiso 1 1 calc R U . . .
C42_4 C 1.1461(10) 1.2000(3) 0.76182(18) 0.0816(11) Uani 1 1 d . . . . .
C43_4 C 1.3465(10) 1.2376(3) 0.7310(2) 0.0831(12) Uani 1 1 d . . . . .
H43_4 H 1.342333 1.222219 0.695855 0.1 Uiso 1 1 calc R U . . .
C44_4 C 1.5504(12) 1.2968(3) 0.7511(2) 0.0934(14) Uani 1 1 d . . . . .
H44_4 H 1.686595 1.320836 0.729797 0.112 Uiso 1 1 calc R U . . .
C45_4 C 1.5564(14) 1.3208(4) 0.8015(3) 0.1080(18) Uani 1 1 d . . . . .
H45_4 H 1.694611 1.36198 0.815271 0.13 Uiso 1 1 calc R U . . .
C46_4 C 1.3586(15) 1.2845(5) 0.8323(3) 0.114(2) Uani 1 1 d . . . . .
H46_4 H 1.361662 1.300681 0.867336 0.137 Uiso 1 1 calc R U . . .
C47_4 C 1.1570(13) 1.2248(4) 0.8124(2) 0.1005(15) Uani 1 1 d . . . . .
H47_4 H 1.023223 1.200412 0.833994 0.121 Uiso 1 1 calc R U . . .
O1_6 O 0.6763(9) 1.0009(2) 0.58782(13) 0.0910(10) Uani 1 1 d D . . . .
H1_6 H 0.562(13) 0.992(5) 0.611(2) 0.137 Uiso 1 1 d D U . . .
H2_6 H 0.819(12) 1.031(5) 0.602(3) 0.15(3) Uiso 1 1 d D . . . .
O1_7 O 0.5416(9) 1.0457(2) 0.48993(13) 0.0930(11) Uani 1 1 d D . . . .
H1_7 H 0.658(10) 1.087(3) 0.485(2) 0.087(15) Uiso 1 1 d D . . . .
H2_7 H 0.621(17) 1.023(5) 0.513(3) 0.16(4) Uiso 1 1 d D . . . .
O1_8 O 0.4446(17) 0.7665(4) 0.3313(3) 0.120(3) Uani 0.729(12) 1 d . . P . .
H1_8 H 0.334757 0.723913 0.334493 0.18 Uiso 0.729(12) 1 calc R U P . .
C1_8 C 0.638(3) 0.7501(9) 0.3010(4) 0.147(5) Uani 0.729(12) 1 d . . P . .
H1A_8 H 0.766294 0.799744 0.29732 0.221 Uiso 0.729(12) 1 calc R U P . .
H1B_8 H 0.557289 0.730267 0.267609 0.221 Uiso 0.729(12) 1 calc R U P . .
H1C_8 H 0.734151 0.708176 0.315485 0.221 Uiso 0.729(12) 1 calc R U P . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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_3 C26_3 1.176(7) . ?
N1_3 C3_3 1.339(7) . ?
N1_3 C2_3 1.345(7) . ?
N1_3 C6_3 1.464(6) . ?
C1_3 C2_3 1.365(7) . ?
C1_3 C5_3 1.411(7) . ?
O2_3 C20_3 1.223(4) . ?
N2_3 C5_3 1.348(7) . ?
N2_3 N3_3 1.360(6) . ?
O3_3 C22_3 1.224(4) . ?
N3_3 C7_3 1.286(6) . ?
C3_3 C4_3 1.350(8) . ?
O4_3 C24_3 1.218(5) . ?
N4_3 C10_3 1.330(7) . ?
N4_3 C11_3 1.339(6) . ?
N4_3 C13_3 1.493(6) . ?
C4_3 C5_3 1.406(7) . ?
O5_3 C26_3 1.263(7) . ?
N5_3 C20_3 1.361(4) . ?
N5_3 C21_3 1.454(4) . ?
N6_3 C22_3 1.329(5) . ?
N6_3 C23_3 1.461(4) . ?
N7_3 C24_3 1.338(6) . ?
N7_3 C25_3 1.458(6) . ?
C7_3 C8_3 1.445(7) . ?
C8_3 C9_3 1.395(7) . ?
C8_3 C12_3 1.408(7) . ?
C9_3 C10_3 1.376(7) . ?
C11_3 C12_3 1.372(7) . ?
C13_3 C14_3 1.520(5) . ?
C14_3 C15_3 1.383(6) . ?
C14_3 C19_3 1.392(6) . ?
C15_3 C16_3 1.385(6) . ?
C16_3 C17_3 1.394(5) . ?
C17_3 C18_3 1.395(5) . ?
C17_3 C20_3 1.495(5) . ?
C18_3 C19_3 1.382(5) . ?
C21_3 C22_3 1.525(5) . ?
C21_3 C27_3 1.549(5) . ?
C23_3 C24_3 1.523(6) . ?
C23_3 C34_3 1.544(6) . ?
C25_3 C41_3 1.541(6) . ?
C25_3 C26_3 1.551(7) . ?
C27_3 C28_3 1.506(5) . ?
C28_3 C29_3 1.382(6) . ?
C28_3 C33_3 1.393(5) . ?
C29_3 C30_3 1.390(6) . ?
C30_3 C31_3 1.384(7) . ?
C31_3 C32_3 1.368(7) . ?
C32_3 C33_3 1.400(6) . ?
C34_3 C35_3 1.508(6) . ?
C35_3 C36_3 1.396(6) . ?
C35_3 C40_3 1.401(6) . ?
C36_3 C37_3 1.383(7) . ?
C37_3 C38_3 1.384(8) . ?
C38_3 C39_3 1.375(8) . ?
C39_3 C40_3 1.384(8) . ?
C41_3 C42_3 1.523(6) . ?
C42_3 C47_3 1.381(6) . ?
C42_3 C43_3 1.395(6) . ?
C43_3 C44_3 1.392(7) . ?
C44_3 C45_3 1.359(8) . ?
C45_3 C46_3 1.392(8) . ?
C46_3 C47_3 1.398(7) . ?
O1_4 C26_4 1.253(6) . ?
N1_4 C3_4 1.352(6) . ?
N1_4 C4_4 1.362(6) . ?
N1_4 C12_4 1.475(6) . ?
C1_4 N2_4 1.348(6) . ?
C1_4 C2_4 1.418(6) . ?
C1_4 C5_4 1.426(6) . ?
O2_4 C20_4 1.194(5) . ?
N2_4 N3_4 1.350(5) . ?
C2_4 C3_4 1.346(7) . ?
O3_4 C22_4 1.230(4) . ?
N3_4 C6_4 1.281(5) . ?
O4_4 C24_4 1.238(5) . ?
N4_4 C9_4 1.353(6) . ?
N4_4 C10_4 1.356(6) . ?
N4_4 C13_4 1.474(6) . ?
C4_4 C5_4 1.349(6) . ?
O5_4 C26_4 1.260(5) . ?
N5_4 C20_4 1.332(5) . ?
N5_4 C21_4 1.464(5) . ?
N6_4 C22_4 1.342(4) . ?
N6_4 C23_4 1.459(5) . ?
C6_4 C7_4 1.446(6) . ?
N7_4 C24_4 1.322(5) . ?
N7_4 C25_4 1.477(5) . ?
C7_4 C11_4 1.402(6) . ?
C7_4 C8_4 1.406(6) . ?
C8_4 C9_4 1.355(6) . ?
C10_4 C11_4 1.351(6) . ?
C13_4 C14_4 1.525(6) . ?
C14_4 C15_4 1.368(6) . ?
C14_4 C19_4 1.373(7) . ?
C15_4 C16_4 1.385(7) . ?
C16_4 C17_4 1.372(6) . ?
C17_4 C18_4 1.378(6) . ?
C17_4 C20_4 1.509(5) . ?
C18_4 C19_4 1.382(7) . ?
C21_4 C22_4 1.524(5) . ?
C21_4 C27_4 1.554(5) . ?
C23_4 C24_4 1.522(5) . ?
C23_4 C34_4 1.547(5) . ?
C25_4 C26_4 1.522(6) . ?
C25_4 C41_4 1.541(7) . ?
C27_4 C28_4 1.502(6) . ?
C28_4 C33_4 1.389(6) . ?
C28_4 C29_4 1.392(6) . ?
C29_4 C30_4 1.385(6) . ?
C30_4 C31_4 1.378(7) . ?
C31_4 C32_4 1.385(7) . ?
C32_4 C33_4 1.388(6) . ?
C34_4 C35_4 1.517(5) . ?
C35_4 C36_4 1.370(6) . ?
C35_4 C40_4 1.397(6) . ?
C36_4 C37_4 1.387(6) . ?
C37_4 C38_4 1.375(7) . ?
C38_4 C39_4 1.379(7) . ?
C39_4 C40_4 1.389(6) . ?
C41_4 C42_4 1.486(7) . ?
C42_4 C47_4 1.374(8) . ?
C42_4 C43_4 1.402(7) . ?
C43_4 C44_4 1.385(8) . ?
C44_4 C45_4 1.370(10) . ?
C45_4 C46_4 1.386(11) . ?
C46_4 C47_4 1.382(10) . ?
O1_8 C1_8 1.318(14) . ?

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
C3_3 N1_3 C2_3 118.6(4) . . ?
C3_3 N1_3 C6_3 121.2(4) . . ?
C2_3 N1_3 C6_3 120.3(5) . . ?
C2_3 C1_3 C5_3 120.4(5) . . ?
C5_3 N2_3 N3_3 111.6(4) . . ?
N1_3 C2_3 C1_3 121.9(5) . . ?
C7_3 N3_3 N2_3 114.8(5) . . ?
N1_3 C3_3 C4_3 122.9(5) . . ?
C10_3 N4_3 C11_3 121.6(4) . . ?
C10_3 N4_3 C13_3 120.1(4) . . ?
C11_3 N4_3 C13_3 118.3(4) . . ?
C3_3 C4_3 C5_3 120.4(5) . . ?
C20_3 N5_3 C21_3 118.7(3) . . ?
N2_3 C5_3 C4_3 117.6(5) . . ?
N2_3 C5_3 C1_3 126.5(4) . . ?
C4_3 C5_3 C1_3 115.9(5) . . ?
C22_3 N6_3 C23_3 122.5(3) . . ?
C24_3 N7_3 C25_3 123.0(3) . . ?
N3_3 C7_3 C8_3 119.3(5) . . ?
C9_3 C8_3 C12_3 117.5(5) . . ?
C9_3 C8_3 C7_3 119.4(5) . . ?
C12_3 C8_3 C7_3 123.0(4) . . ?
C10_3 C9_3 C8_3 119.9(5) . . ?
N4_3 C10_3 C9_3 120.7(4) . . ?
N4_3 C11_3 C12_3 120.4(5) . . ?
C11_3 C12_3 C8_3 119.8(4) . . ?
N4_3 C13_3 C14_3 112.1(4) . . ?
C15_3 C14_3 C19_3 119.4(3) . . ?
C15_3 C14_3 C13_3 124.5(4) . . ?
C19_3 C14_3 C13_3 116.0(4) . . ?
C14_3 C15_3 C16_3 120.6(4) . . ?
C15_3 C16_3 C17_3 119.8(4) . . ?
C16_3 C17_3 C18_3 119.7(3) . . ?
C16_3 C17_3 C20_3 117.6(3) . . ?
C18_3 C17_3 C20_3 122.7(3) . . ?
C19_3 C18_3 C17_3 119.8(4) . . ?
C18_3 C19_3 C14_3 120.6(4) . . ?
O2_3 C20_3 N5_3 122.6(3) . . ?
O2_3 C20_3 C17_3 121.1(3) . . ?
N5_3 C20_3 C17_3 116.3(3) . . ?
N5_3 C21_3 C22_3 110.8(3) . . ?
N5_3 C21_3 C27_3 111.0(3) . . ?
C22_3 C21_3 C27_3 108.8(3) . . ?
O3_3 C22_3 N6_3 123.3(3) . . ?
O3_3 C22_3 C21_3 121.4(3) . . ?
N6_3 C22_3 C21_3 115.3(3) . . ?
N6_3 C23_3 C24_3 110.9(3) . . ?
N6_3 C23_3 C34_3 109.9(3) . . ?
C24_3 C23_3 C34_3 110.2(3) . . ?
O4_3 C24_3 N7_3 123.5(4) . . ?
O4_3 C24_3 C23_3 119.9(4) . . ?
N7_3 C24_3 C23_3 116.6(3) . . ?
N7_3 C25_3 C41_3 109.9(3) . . ?
N7_3 C25_3 C26_3 113.5(4) . . ?
C41_3 C25_3 C26_3 107.8(4) . . ?
O1_3 C26_3 O5_3 121.9(5) . . ?
O1_3 C26_3 C25_3 121.3(5) . . ?
O5_3 C26_3 C25_3 116.7(5) . . ?
C28_3 C27_3 C21_3 111.8(3) . . ?
C29_3 C28_3 C33_3 118.6(4) . . ?
C29_3 C28_3 C27_3 119.7(3) . . ?
C33_3 C28_3 C27_3 121.6(4) . . ?
C28_3 C29_3 C30_3 121.0(4) . . ?
C31_3 C30_3 C29_3 119.9(4) . . ?
C32_3 C31_3 C30_3 120.0(4) . . ?
C31_3 C32_3 C33_3 120.3(4) . . ?
C28_3 C33_3 C32_3 120.2(4) . . ?
C35_3 C34_3 C23_3 113.8(3) . . ?
C36_3 C35_3 C40_3 118.0(4) . . ?
C36_3 C35_3 C34_3 120.9(4) . . ?
C40_3 C35_3 C34_3 121.1(4) . . ?
C37_3 C36_3 C35_3 120.4(5) . . ?
C36_3 C37_3 C38_3 120.7(5) . . ?
C39_3 C38_3 C37_3 119.6(5) . . ?
C38_3 C39_3 C40_3 120.2(5) . . ?
C39_3 C40_3 C35_3 121.0(4) . . ?
C42_3 C41_3 C25_3 113.0(3) . . ?
C47_3 C42_3 C43_3 118.6(4) . . ?
C47_3 C42_3 C41_3 120.9(4) . . ?
C43_3 C42_3 C41_3 120.5(4) . . ?
C44_3 C43_3 C42_3 120.3(4) . . ?
C45_3 C44_3 C43_3 120.9(5) . . ?
C44_3 C45_3 C46_3 119.7(4) . . ?
C45_3 C46_3 C47_3 119.7(5) . . ?
C42_3 C47_3 C46_3 120.7(4) . . ?
C3_4 N1_4 C4_4 118.7(4) . . ?
C3_4 N1_4 C12_4 120.2(4) . . ?
C4_4 N1_4 C12_4 121.1(4) . . ?
N2_4 C1_4 C2_4 126.5(4) . . ?
N2_4 C1_4 C5_4 118.8(4) . . ?
C2_4 C1_4 C5_4 114.8(4) . . ?
C1_4 N2_4 N3_4 111.6(3) . . ?
C3_4 C2_4 C1_4 121.5(4) . . ?
C6_4 N3_4 N2_4 116.5(4) . . ?
C2_4 C3_4 N1_4 122.0(5) . . ?
C9_4 N4_4 C10_4 119.7(4) . . ?
C9_4 N4_4 C13_4 120.7(4) . . ?
C10_4 N4_4 C13_4 119.6(4) . . ?
C5_4 C4_4 N1_4 121.8(4) . . ?
C20_4 N5_4 C21_4 122.3(3) . . ?
C4_4 C5_4 C1_4 121.2(4) . . ?
C22_4 N6_4 C23_4 122.4(3) . . ?
N3_4 C6_4 C7_4 118.3(4) . . ?
C24_4 N7_4 C25_4 120.2(3) . . ?
C11_4 C7_4 C8_4 117.1(4) . . ?
C11_4 C7_4 C6_4 121.7(4) . . ?
C8_4 C7_4 C6_4 121.1(4) . . ?
C9_4 C8_4 C7_4 120.3(4) . . ?
N4_4 C9_4 C8_4 121.2(4) . . ?
C11_4 C10_4 N4_4 121.3(4) . . ?
C10_4 C11_4 C7_4 120.3(4) . . ?
N4_4 C13_4 C14_4 113.2(4) . . ?
C15_4 C14_4 C19_4 117.6(4) . . ?
C15_4 C14_4 C13_4 122.4(4) . . ?
C19_4 C14_4 C13_4 119.9(4) . . ?
C14_4 C15_4 C16_4 120.6(4) . . ?
C17_4 C16_4 C15_4 122.0(4) . . ?
C16_4 C17_4 C18_4 117.1(4) . . ?
C16_4 C17_4 C20_4 119.4(4) . . ?
C18_4 C17_4 C20_4 123.4(4) . . ?
C17_4 C18_4 C19_4 120.7(4) . . ?
C14_4 C19_4 C18_4 121.8(4) . . ?
O2_4 C20_4 N5_4 122.8(4) . . ?
O2_4 C20_4 C17_4 120.9(4) . . ?
N5_4 C20_4 C17_4 116.3(3) . . ?
N5_4 C21_4 C22_4 110.4(3) . . ?
N5_4 C21_4 C27_4 110.5(3) . . ?
C22_4 C21_4 C27_4 107.7(3) . . ?
O3_4 C22_4 N6_4 124.9(3) . . ?
O3_4 C22_4 C21_4 119.7(3) . . ?
N6_4 C22_4 C21_4 115.4(3) . . ?
N6_4 C23_4 C24_4 108.5(3) . . ?
N6_4 C23_4 C34_4 111.4(3) . . ?
C24_4 C23_4 C34_4 106.6(3) . . ?
O4_4 C24_4 N7_4 122.9(3) . . ?
O4_4 C24_4 C23_4 119.6(3) . . ?
N7_4 C24_4 C23_4 117.5(3) . . ?
N7_4 C25_4 C26_4 111.5(4) . . ?
N7_4 C25_4 C41_4 111.3(4) . . ?
C26_4 C25_4 C41_4 113.5(4) . . ?
O1_4 C26_4 O5_4 125.4(4) . . ?
O1_4 C26_4 C25_4 117.5(4) . . ?
O5_4 C26_4 C25_4 117.1(4) . . ?
C28_4 C27_4 C21_4 113.4(3) . . ?
C33_4 C28_4 C29_4 118.7(4) . . ?
C33_4 C28_4 C27_4 120.1(4) . . ?
C29_4 C28_4 C27_4 121.2(4) . . ?
C30_4 C29_4 C28_4 120.8(4) . . ?
C31_4 C30_4 C29_4 119.9(4) . . ?
C30_4 C31_4 C32_4 120.3(4) . . ?
C31_4 C32_4 C33_4 119.7(4) . . ?
C32_4 C33_4 C28_4 120.7(4) . . ?
C35_4 C34_4 C23_4 114.3(3) . . ?
C36_4 C35_4 C40_4 118.3(4) . . ?
C36_4 C35_4 C34_4 121.3(4) . . ?
C40_4 C35_4 C34_4 120.4(4) . . ?
C35_4 C36_4 C37_4 121.5(4) . . ?
C38_4 C37_4 C36_4 120.1(4) . . ?
C37_4 C38_4 C39_4 119.2(4) . . ?
C38_4 C39_4 C40_4 120.7(4) . . ?
C39_4 C40_4 C35_4 120.1(4) . . ?
C42_4 C41_4 C25_4 116.1(4) . . ?
C47_4 C42_4 C43_4 117.7(5) . . ?
C47_4 C42_4 C41_4 121.8(5) . . ?
C43_4 C42_4 C41_4 120.4(4) . . ?
C44_4 C43_4 C42_4 121.0(5) . . ?
C45_4 C44_4 C43_4 120.2(6) . . ?
C44_4 C45_4 C46_4 119.3(6) . . ?
C47_4 C46_4 C45_4 120.4(6) . . ?
C42_4 C47_4 C46_4 121.3(6) . . ?




# END of CIF
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol, water'
_refine_special_details          SQUEEZE
