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

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

data_KB05_0m
_database_code_depnum_ccdc_archive 'CCDC 2131336'
loop_
_audit_author_name
_audit_author_address
'Shaik Anwar'
;Vignans Foundation for Science Technology and Research
India
;
_audit_update_record             
;
2021-12-28 deposited with the CCDC.	2022-08-08 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         'C30 H27 N O5'
_chemical_formula_sum            'C30 H27 N O5'
_chemical_formula_weight         481.52

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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'

_cell_length_a                   12.039(2)
_cell_length_b                   18.483(3)
_cell_length_c                   22.273(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4956.2(15)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9991
_cell_measurement_theta_min      2.207
_cell_measurement_theta_max      30.3005

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_F_000             2032
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    0.088
_shelx_estimated_absorpt_T_min   0.971
_shelx_estimated_absorpt_T_max   0.978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4627
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            54146
_diffrn_reflns_av_unetI/netI     0.0971
_diffrn_reflns_av_R_equivalents  0.1113
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.216
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9740
_reflns_number_gt                7146
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.807
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0420P)²] 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 
;
 Flack x determined using 2330 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.7(6)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         9740
_refine_ls_number_parameters     655
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0543
_refine_ls_wR_factor_ref         0.1100
_refine_ls_wR_factor_gt          0.0989
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_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
O1A O 0.1973(2) 0.41916(12) 0.65480(10) 0.0209(6) Uani 1 1 d . . . . .
O2A O 0.5523(2) 0.37642(13) 0.56910(11) 0.0253(6) Uani 1 1 d . . . . .
O3A O 0.5635(2) 0.42174(13) 0.69483(11) 0.0214(6) Uani 1 1 d . . . . .
O4A O 0.4849(2) 0.64370(12) 0.64759(11) 0.0221(6) Uani 1 1 d . . . . .
O5A O 0.3094(2) 0.66620(13) 0.63719(12) 0.0287(7) Uani 1 1 d . . . . .
N1A N 0.3869(3) 0.62525(16) 0.64853(13) 0.0201(7) Uani 1 1 d . . . . .
C1A C 0.2760(3) 0.39330(18) 0.62766(16) 0.0172(9) Uani 1 1 d . . . . .
C2A C 0.2696(3) 0.33107(17) 0.58534(15) 0.0159(8) Uani 1 1 d . . . . .
C3A C 0.1789(3) 0.28853(18) 0.57137(16) 0.0192(9) Uani 1 1 d . . . . .
H3A H 0.108187 0.297637 0.588677 0.023 Uiso 1 1 calc R U . . .
C4A C 0.1946(3) 0.23195(19) 0.53113(16) 0.0237(9) Uani 1 1 d . . . . .
H4A H 0.133974 0.201391 0.521049 0.028 Uiso 1 1 calc R U . . .
C5A C 0.2980(3) 0.21970(19) 0.50557(17) 0.0228(9) Uani 1 1 d . . . . .
H5A H 0.306589 0.180950 0.477943 0.027 Uiso 1 1 calc R U . . .
C6A C 0.3890(3) 0.26246(19) 0.51926(16) 0.0223(9) Uani 1 1 d . . . . .
H6A H 0.459492 0.253681 0.501497 0.027 Uiso 1 1 calc R U . . .
C7A C 0.3736(3) 0.31898(18) 0.56011(15) 0.0177(9) Uani 1 1 d . . . . .
C8A C 0.4550(3) 0.37165(18) 0.58377(16) 0.0191(9) Uani 1 1 d . . . . .
C9A C 0.3974(3) 0.41862(18) 0.63158(15) 0.0170(8) Uani 1 1 d . . . . .
C10A C 0.4149(3) 0.49980(17) 0.61604(15) 0.0172(9) Uani 1 1 d . . . . .
H10A H 0.496564 0.509041 0.618766 0.021 Uiso 1 1 calc R U . . .
C11A C 0.3805(3) 0.51884(18) 0.55218(16) 0.0179(9) Uani 1 1 d . . . . .
C12A C 0.2700(3) 0.52102(18) 0.53412(16) 0.0227(9) Uani 1 1 d . . . . .
H12A H 0.212563 0.512325 0.562482 0.027 Uiso 1 1 calc R U . . .
C13A C 0.2432(4) 0.53594(19) 0.47444(17) 0.0270(10) Uani 1 1 d . . . . .
H13A H 0.167528 0.537184 0.462311 0.032 Uiso 1 1 calc R U . . .
C14A C 0.3259(4) 0.5489(2) 0.43292(17) 0.0327(11) Uani 1 1 d . . . . .
H14A H 0.307588 0.558221 0.392156 0.039 Uiso 1 1 calc R U . . .
C15A C 0.4352(4) 0.5483(3) 0.45102(18) 0.0445(13) Uani 1 1 d . . . . .
H15A H 0.492486 0.557886 0.422818 0.053 Uiso 1 1 calc R U . . .
C16A C 0.4616(4) 0.5337(2) 0.51010(17) 0.0340(11) Uani 1 1 d . . . . .
H16A H 0.537330 0.533827 0.522081 0.041 Uiso 1 1 calc R U . . .
C17A C 0.3600(3) 0.54699(17) 0.66410(15) 0.0173(9) Uani 1 1 d . . . . .
H17A H 0.277738 0.539489 0.663538 0.021 Uiso 1 1 calc R U . . .
C18A C 0.4057(3) 0.53195(18) 0.72755(15) 0.0185(9) Uani 1 1 d . . . . .
H18A H 0.486384 0.544741 0.727968 0.022 Uiso 1 1 calc R U . . .
C19A C 0.3464(3) 0.57946(19) 0.77344(15) 0.0209(9) Uani 1 1 d . . . . .
C20A C 0.4028(4) 0.63398(19) 0.80344(16) 0.0258(10) Uani 1 1 d . . . . .
H20A H 0.478541 0.643103 0.794221 0.031 Uiso 1 1 calc R U . . .
C21A C 0.3493(4) 0.6756(2) 0.84703(18) 0.0348(11) Uani 1 1 d . . . . .
H21A H 0.388568 0.713212 0.866930 0.042 Uiso 1 1 calc R U . . .
C22A C 0.2407(4) 0.6624(2) 0.86117(18) 0.0366(12) Uani 1 1 d . . . . .
H22A H 0.204914 0.690266 0.891342 0.044 Uiso 1 1 calc R U . . .
C23A C 0.1833(4) 0.6088(2) 0.83164(19) 0.0365(11) Uani 1 1 d . . . . .
H23A H 0.107784 0.599651 0.841329 0.044 Uiso 1 1 calc R U . . .
C24A C 0.2359(4) 0.5680(2) 0.78773(17) 0.0300(10) Uani 1 1 d . . . . .
H24A H 0.195284 0.531587 0.767111 0.036 Uiso 1 1 calc R U . . .
C25A C 0.3944(3) 0.45045(17) 0.74287(15) 0.0170(8) Uani 1 1 d . . . . .
H25A H 0.313486 0.438432 0.744146 0.020 Uiso 1 1 calc R U . . .
C26A C 0.4436(3) 0.43452(19) 0.80521(15) 0.0243(9) Uani 1 1 d . . . . .
H26A H 0.523325 0.447671 0.805450 0.029 Uiso 1 1 calc R U . . .
H26B H 0.405411 0.464644 0.835612 0.029 Uiso 1 1 calc R U . . .
C27A C 0.4311(4) 0.3544(2) 0.82196(17) 0.0294(10) Uani 1 1 d . . . . .
H27A H 0.468373 0.345233 0.860847 0.035 Uiso 1 1 calc R U . . .
H27B H 0.351321 0.342636 0.826703 0.035 Uiso 1 1 calc R U . . .
C28A C 0.4816(3) 0.30559(19) 0.77391(16) 0.0280(10) Uani 1 1 d . . . . .
H28A H 0.466024 0.254396 0.783916 0.034 Uiso 1 1 calc R U . . .
H28B H 0.563199 0.312201 0.773373 0.034 Uiso 1 1 calc R U . . .
C29A C 0.4346(3) 0.32268(18) 0.71184(15) 0.0222(9) Uani 1 1 d . . . . .
H29A H 0.354622 0.310217 0.711090 0.027 Uiso 1 1 calc R U . . .
H29B H 0.472648 0.292289 0.681571 0.027 Uiso 1 1 calc R U . . .
C30A C 0.4487(3) 0.40267(18) 0.69487(15) 0.0179(8) Uani 1 1 d . . . . .
H3OA H 0.595(3) 0.399(2) 0.6684(16) 0.027 Uiso 1 1 d . U . . .
O1B O 1.0604(2) 0.56105(13) 0.64050(10) 0.0208(6) Uani 1 1 d . . . . .
O2B O 0.7018(2) 0.62484(13) 0.56974(11) 0.0250(6) Uani 1 1 d . . . . .
O3B O 0.7003(2) 0.57754(13) 0.69148(11) 0.0213(6) Uani 1 1 d . . . . .
O4B O 0.7549(2) 0.34825(13) 0.64160(11) 0.0249(6) Uani 1 1 d . . . . .
O5B O 0.9285(2) 0.32036(13) 0.63598(11) 0.0281(7) Uani 1 1 d . . . . .
N1B N 0.8533(3) 0.36367(15) 0.64437(13) 0.0185(7) Uani 1 1 d . . . . .
C1B C 0.9827(3) 0.58783(18) 0.61337(15) 0.0162(8) Uani 1 1 d . . . . .
C2B C 0.9925(3) 0.64123(17) 0.56373(15) 0.0175(9) Uani 1 1 d . . . . .
C3B C 1.0876(3) 0.67220(18) 0.53961(16) 0.0212(9) Uani 1 1 d . . . . .
H3B H 1.159264 0.660951 0.554833 0.025 Uiso 1 1 calc R U . . .
C4B C 1.0737(4) 0.7202(2) 0.49246(17) 0.0283(10) Uani 1 1 d . . . . .
H4B H 1.137295 0.742300 0.475121 0.034 Uiso 1 1 calc R U . . .
C5B C 0.9690(4) 0.7369(2) 0.46976(17) 0.0279(10) Uani 1 1 d . . . . .
H5B H 0.962440 0.770092 0.437415 0.034 Uiso 1 1 calc R U . . .
C6B C 0.8742(4) 0.70562(19) 0.49375(17) 0.0261(10) Uani 1 1 d . . . . .
H6B H 0.802667 0.716615 0.478198 0.031 Uiso 1 1 calc R U . . .
C7B C 0.8873(3) 0.65740(18) 0.54158(15) 0.0182(9) Uani 1 1 d . . . . .
C8B C 0.8020(4) 0.61853(18) 0.57612(16) 0.0189(9) Uani 1 1 d . . . . .
C9B C 0.8589(3) 0.57077(18) 0.62306(15) 0.0176(9) Uani 1 1 d . . . . .
C10B C 0.8322(3) 0.48931(17) 0.60924(15) 0.0156(8) Uani 1 1 d . . . . .
H10B H 0.749865 0.483090 0.612086 0.019 Uiso 1 1 calc R U . . .
C11B C 0.8669(3) 0.46840(19) 0.54545(16) 0.0181(9) Uani 1 1 d . . . . .
C12B C 0.9718(3) 0.44396(18) 0.53113(16) 0.0213(9) Uani 1 1 d . . . . .
H12B H 1.025757 0.438521 0.561908 0.026 Uiso 1 1 calc R U . . .
C13B C 0.9996(3) 0.42707(19) 0.47178(16) 0.0273(10) Uani 1 1 d . . . . .
H13B H 1.071585 0.409230 0.462451 0.033 Uiso 1 1 calc R U . . .
C14B C 0.9217(4) 0.4365(2) 0.42673(18) 0.0367(12) Uani 1 1 d . . . . .
H14B H 0.940594 0.426235 0.386203 0.044 Uiso 1 1 calc R U . . .
C15B C 0.8165(4) 0.4609(2) 0.44090(18) 0.0372(12) Uani 1 1 d . . . . .
H15B H 0.762773 0.467219 0.410118 0.045 Uiso 1 1 calc R U . . .
C16B C 0.7894(4) 0.4762(2) 0.50003(17) 0.0287(10) Uani 1 1 d . . . . .
H16B H 0.716477 0.492179 0.509517 0.034 Uiso 1 1 calc R U . . .
C17B C 0.8849(3) 0.44186(17) 0.65784(15) 0.0161(8) Uani 1 1 d . . . . .
H17B H 0.967572 0.447056 0.656271 0.019 Uiso 1 1 calc R U . . .
C18B C 0.8435(3) 0.46059(18) 0.72131(15) 0.0175(9) Uani 1 1 d . . . . .
H18B H 0.760965 0.454800 0.721876 0.021 Uiso 1 1 calc R U . . .
C19B C 0.8922(3) 0.40895(18) 0.76687(15) 0.0184(9) Uani 1 1 d . . . . .
C20B C 1.0062(3) 0.39903(18) 0.77210(16) 0.0204(9) Uani 1 1 d . . . . .
H20B H 1.054776 0.425533 0.746679 0.025 Uiso 1 1 calc R U . . .
C21B C 1.0504(4) 0.35135(19) 0.81358(16) 0.0265(10) Uani 1 1 d . . . . .
H21B H 1.128506 0.344812 0.816176 0.032 Uiso 1 1 calc R U . . .
C22B C 0.9798(4) 0.3130(2) 0.85149(18) 0.0331(11) Uani 1 1 d . . . . .
H22B H 1.009809 0.280796 0.880535 0.040 Uiso 1 1 calc R U . . .
C23B C 0.8668(4) 0.3217(2) 0.84687(18) 0.0340(11) Uani 1 1 d . . . . .
H23B H 0.818795 0.295099 0.872501 0.041 Uiso 1 1 calc R U . . .
C24B C 0.8223(3) 0.3694(2) 0.80479(17) 0.0260(10) Uani 1 1 d . . . . .
H24B H 0.744070 0.375033 0.801842 0.031 Uiso 1 1 calc R U . . .
C25B C 0.8705(3) 0.54041(18) 0.73494(15) 0.0166(8) Uani 1 1 d . . . . .
H25B H 0.952935 0.546803 0.733054 0.020 Uiso 1 1 calc R U . . .
C26B C 0.8314(3) 0.56154(19) 0.79791(15) 0.0226(9) Uani 1 1 d . . . . .
H26C H 0.869598 0.530818 0.827878 0.027 Uiso 1 1 calc R U . . .
H26D H 0.750592 0.552329 0.801275 0.027 Uiso 1 1 calc R U . . .
C27B C 0.8545(4) 0.64122(19) 0.81206(16) 0.0271(10) Uani 1 1 d . . . . .
H27C H 0.823299 0.653279 0.851960 0.033 Uiso 1 1 calc R U . . .
H27D H 0.935696 0.649349 0.813590 0.033 Uiso 1 1 calc R U . . .
C28B C 0.8034(3) 0.69047(19) 0.76485(16) 0.0247(9) Uani 1 1 d . . . . .
H28C H 0.721389 0.686847 0.766774 0.030 Uiso 1 1 calc R U . . .
H28D H 0.824291 0.741254 0.773308 0.030 Uiso 1 1 calc R U . . .
C29B C 0.8426(3) 0.66986(18) 0.70228(15) 0.0208(9) Uani 1 1 d . . . . .
H29C H 0.923750 0.677907 0.699346 0.025 Uiso 1 1 calc R U . . .
H29D H 0.805884 0.701457 0.672387 0.025 Uiso 1 1 calc R U . . .
C30B C 0.8169(3) 0.59087(19) 0.68766(15) 0.0180(9) Uani 1 1 d . . . . .
H3OB H 0.664(3) 0.597(2) 0.6636(16) 0.027 Uiso 1 1 d . U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1A C1A 1.222(4) . ?
O2A C8A 1.219(4) . ?
O3A C30A 1.426(4) . ?
O4A N1A 1.228(4) . ?
O5A N1A 1.228(4) . ?
N1A C17A 1.523(4) . ?
C1A C2A 1.489(5) . ?
C1A C9A 1.537(5) . ?
C2A C3A 1.381(5) . ?
C2A C7A 1.390(5) . ?
C3A C4A 1.390(5) . ?
C4A C5A 1.387(5) . ?
C5A C6A 1.385(5) . ?
C6A C7A 1.398(5) . ?
C7A C8A 1.479(5) . ?
C8A C9A 1.539(5) . ?
C9A C10A 1.554(4) . ?
C9A C30A 1.567(5) . ?
C10A C11A 1.523(5) . ?
C10A C17A 1.531(5) . ?
C11A C16A 1.381(5) . ?
C11A C12A 1.390(5) . ?
C12A C13A 1.396(5) . ?
C13A C14A 1.380(5) . ?
C14A C15A 1.375(6) . ?
C15A C16A 1.380(5) . ?
C17A C18A 1.542(5) . ?
C18A C19A 1.525(5) . ?
C18A C25A 1.550(5) . ?
C19A C24A 1.384(5) . ?
C19A C20A 1.387(5) . ?
C20A C21A 1.396(5) . ?
C21A C22A 1.367(6) . ?
C22A C23A 1.376(6) . ?
C23A C24A 1.387(5) . ?
C25A C30A 1.533(5) . ?
C25A C26A 1.538(5) . ?
C26A C27A 1.535(5) . ?
C27A C28A 1.526(5) . ?
C28A C29A 1.527(5) . ?
C29A C30A 1.535(5) . ?
O1B C1B 1.219(4) . ?
O2B C8B 1.220(4) . ?
O3B C30B 1.428(4) . ?
O4B N1B 1.220(4) . ?
O5B N1B 1.223(4) . ?
N1B C17B 1.524(4) . ?
C1B C2B 1.487(5) . ?
C1B C9B 1.539(5) . ?
C2B C3B 1.388(5) . ?
C2B C7B 1.392(5) . ?
C3B C4B 1.385(5) . ?
C4B C5B 1.393(5) . ?
C5B C6B 1.386(5) . ?
C6B C7B 1.398(5) . ?
C7B C8B 1.471(5) . ?
C8B C9B 1.530(5) . ?
C9B C30B 1.570(5) . ?
C9B C10B 1.570(5) . ?
C10B C11B 1.531(5) . ?
C10B C17B 1.531(5) . ?
C11B C12B 1.378(5) . ?
C11B C16B 1.384(5) . ?
C12B C13B 1.399(5) . ?
C13B C14B 1.385(5) . ?
C14B C15B 1.381(6) . ?
C15B C16B 1.386(5) . ?
C17B C18B 1.539(5) . ?
C18B C19B 1.511(5) . ?
C18B C25B 1.541(5) . ?
C19B C20B 1.389(5) . ?
C19B C24B 1.399(5) . ?
C20B C21B 1.383(5) . ?
C21B C22B 1.392(5) . ?
C22B C23B 1.374(6) . ?
C23B C24B 1.394(5) . ?
C25B C26B 1.530(5) . ?
C25B C30B 1.548(5) . ?
C26B C27B 1.531(5) . ?
C27B C28B 1.521(5) . ?
C28B C29B 1.520(5) . ?
C29B C30B 1.528(5) . ?

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
O5A N1A O4A 123.8(3) . . ?
O5A N1A C17A 118.1(3) . . ?
O4A N1A C17A 118.2(3) . . ?
O1A C1A C2A 125.1(3) . . ?
O1A C1A C9A 126.2(3) . . ?
C2A C1A C9A 108.7(3) . . ?
C3A C2A C7A 122.0(3) . . ?
C3A C2A C1A 128.6(3) . . ?
C7A C2A C1A 109.5(3) . . ?
C2A C3A C4A 117.8(3) . . ?
C5A C4A C3A 120.6(4) . . ?
C6A C5A C4A 121.8(3) . . ?
C5A C6A C7A 117.7(4) . . ?
C2A C7A C6A 120.2(3) . . ?
C2A C7A C8A 110.3(3) . . ?
C6A C7A C8A 129.5(4) . . ?
O2A C8A C7A 126.1(3) . . ?
O2A C8A C9A 125.3(3) . . ?
C7A C8A C9A 108.6(3) . . ?
C1A C9A C8A 102.6(3) . . ?
C1A C9A C10A 114.2(3) . . ?
C8A C9A C10A 109.2(3) . . ?
C1A C9A C30A 111.6(3) . . ?
C8A C9A C30A 109.8(3) . . ?
C10A C9A C30A 109.2(3) . . ?
C11A C10A C17A 113.8(3) . . ?
C11A C10A C9A 113.2(3) . . ?
C17A C10A C9A 109.6(3) . . ?
C16A C11A C12A 118.3(3) . . ?
C16A C11A C10A 119.2(3) . . ?
C12A C11A C10A 122.5(3) . . ?
C11A C12A C13A 120.2(4) . . ?
C14A C13A C12A 120.4(4) . . ?
C15A C14A C13A 119.5(4) . . ?
C14A C15A C16A 120.1(4) . . ?
C15A C16A C11A 121.5(4) . . ?
N1A C17A C10A 106.9(3) . . ?
N1A C17A C18A 107.7(3) . . ?
C10A C17A C18A 112.6(3) . . ?
C19A C18A C17A 110.1(3) . . ?
C19A C18A C25A 111.8(3) . . ?
C17A C18A C25A 110.2(3) . . ?
C24A C19A C20A 118.1(4) . . ?
C24A C19A C18A 121.1(3) . . ?
C20A C19A C18A 120.8(4) . . ?
C19A C20A C21A 120.7(4) . . ?
C22A C21A C20A 120.2(4) . . ?
C21A C22A C23A 119.9(4) . . ?
C22A C23A C24A 120.0(4) . . ?
C19A C24A C23A 121.1(4) . . ?
C30A C25A C26A 110.8(3) . . ?
C30A C25A C18A 111.7(3) . . ?
C26A C25A C18A 110.6(3) . . ?
C27A C26A C25A 111.5(3) . . ?
C28A C27A C26A 111.1(3) . . ?
C27A C28A C29A 111.4(3) . . ?
C28A C29A C30A 112.4(3) . . ?
O3A C30A C25A 105.7(3) . . ?
O3A C30A C29A 110.2(3) . . ?
C25A C30A C29A 109.6(3) . . ?
O3A C30A C9A 109.6(3) . . ?
C25A C30A C9A 110.6(3) . . ?
C29A C30A C9A 111.0(3) . . ?
O4B N1B O5B 123.9(3) . . ?
O4B N1B C17B 118.3(3) . . ?
O5B N1B C17B 117.8(3) . . ?
O1B C1B C2B 125.3(3) . . ?
O1B C1B C9B 126.2(3) . . ?
C2B C1B C9B 108.5(3) . . ?
C3B C2B C7B 121.7(3) . . ?
C3B C2B C1B 128.8(3) . . ?
C7B C2B C1B 109.5(3) . . ?
C4B C3B C2B 117.3(4) . . ?
C3B C4B C5B 121.8(4) . . ?
C6B C5B C4B 120.9(3) . . ?
C5B C6B C7B 117.8(4) . . ?
C2B C7B C6B 120.7(3) . . ?
C2B C7B C8B 110.2(3) . . ?
C6B C7B C8B 129.1(4) . . ?
O2B C8B C7B 125.7(3) . . ?
O2B C8B C9B 125.3(3) . . ?
C7B C8B C9B 109.1(3) . . ?
C8B C9B C1B 102.7(3) . . ?
C8B C9B C30B 110.2(3) . . ?
C1B C9B C30B 113.1(3) . . ?
C8B C9B C10B 109.1(3) . . ?
C1B C9B C10B 111.5(3) . . ?
C30B C9B C10B 109.9(3) . . ?
C11B C10B C17B 113.5(3) . . ?
C11B C10B C9B 111.6(3) . . ?
C17B C10B C9B 109.0(3) . . ?
C12B C11B C16B 118.9(3) . . ?
C12B C11B C10B 123.2(3) . . ?
C16B C11B C10B 117.9(3) . . ?
C11B C12B C13B 120.8(4) . . ?
C14B C13B C12B 119.6(4) . . ?
C15B C14B C13B 119.8(4) . . ?
C14B C15B C16B 120.0(4) . . ?
C11B C16B C15B 121.0(4) . . ?
N1B C17B C10B 107.5(3) . . ?
N1B C17B C18B 108.3(3) . . ?
C10B C17B C18B 112.7(3) . . ?
C19B C18B C17B 110.4(3) . . ?
C19B C18B C25B 113.0(3) . . ?
C17B C18B C25B 109.2(3) . . ?
C20B C19B C24B 118.3(3) . . ?
C20B C19B C18B 121.5(3) . . ?
C24B C19B C18B 120.2(3) . . ?
C21B C20B C19B 121.3(4) . . ?
C20B C21B C22B 119.7(4) . . ?
C23B C22B C21B 119.9(4) . . ?
C22B C23B C24B 120.4(4) . . ?
C23B C24B C19B 120.3(4) . . ?
C26B C25B C18B 111.1(3) . . ?
C26B C25B C30B 109.9(3) . . ?
C18B C25B C30B 110.8(3) . . ?
C25B C26B C27B 112.2(3) . . ?
C28B C27B C26B 111.1(3) . . ?
C29B C28B C27B 111.0(3) . . ?
C28B C29B C30B 111.8(3) . . ?
O3B C30B C29B 110.6(3) . . ?
O3B C30B C25B 105.4(3) . . ?
C29B C30B C25B 110.3(3) . . ?
O3B C30B C9B 109.3(3) . . ?
C29B C30B C9B 110.9(3) . . ?
C25B C30B C9B 110.3(3) . . ?

_refine_diff_density_max         0.214
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.053



