# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_01
_database_code_depnum_ccdc_archive 'CCDC 1892710'
_audit_update_record             
;
2019-01-22 deposited with the CCDC.	2019-04-17 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C26 H18 N2 O3'
_chemical_formula_moiety         'C26 H18 N2 O3'
_chemical_formula_weight         406.44
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
_space_group_IT_number           33
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2+Z
3 1/2+X,1/2-Y,+Z
4 -X,-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   22.596(3)
_cell_length_b                   3.8694(5)
_cell_length_c                   22.166(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     1938.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17352
_cell_measurement_theta_min      3.30
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    150
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             848.00
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.860
_exptl_absorpt_correction_T_max  0.998

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      150
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 13.653
_diffrn_reflns_number            18117
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_min         3.295
_diffrn_reflns_theta_full        27.480
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             4389
_reflns_number_gt                4042
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0366
_refine_ls_wR_factor_ref         0.0852
_refine_ls_wR_factor_gt          0.0830
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4389
_refine_ls_number_parameters     280
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0420P)²+0.2923P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.20
_refine_diff_density_min         -0.20
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  2133 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.2(9)

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.47939(4) 0.5299(3) 0.66264(5) 0.0172(2) Uani 1 4 d . . .
O2 O 0.57917(6) 1.0040(4) 0.38903(6) 0.0427(4) Uani 1 4 d . . .
O9 O 0.66821(6) 1.0484(5) 0.42325(7) 0.0467(4) Uani 1 4 d . . .
N16 N 0.61629(7) 0.9621(4) 0.42853(6) 0.0266(3) Uani 1 4 d . . .
N30 N 0.57784(6) 0.4731(3) 0.70401(6) 0.0182(3) Uani 1 4 d . . .
C2 C 0.38979(7) 0.4433(4) 0.71666(7) 0.0179(3) Uani 1 4 d . . .
C3 C 0.58993(7) 0.4585(4) 0.81147(7) 0.0185(3) Uani 1 4 d . . .
C4 C 0.29257(7) 0.4113(4) 0.66793(7) 0.0215(3) Uani 1 4 d . . .
C5 C 0.45498(7) 0.4180(4) 0.71536(7) 0.0171(3) Uani 1 4 d . . .
C6 C 0.35428(7) 0.3391(4) 0.66594(7) 0.0183(3) Uani 1 4 d . . .
C7 C 0.55973(7) 0.5412(4) 0.59458(6) 0.0171(3) Uani 1 4 d . . .
C8 C 0.55324(7) 0.4196(4) 0.75585(7) 0.0178(3) Uani 1 4 d . . .
C10 C 0.52025(7) 0.5733(5) 0.54651(7) 0.0219(3) Uani 1 4 d . . .
C11 C 0.26778(7) 0.5708(5) 0.71969(8) 0.0257(4) Uani 1 4 d . . .
C12 C 0.36332(7) 0.5868(4) 0.76663(7) 0.0224(3) Uani 1 4 d . . .
C13 C 0.64936(7) 0.3634(5) 0.81047(8) 0.0227(3) Uani 1 4 d . . .
C14 C 0.61826(7) 0.6411(4) 0.58711(7) 0.0199(3) Uani 1 4 d . . .
C15 C 0.34102(8) 0.0736(5) 0.56758(7) 0.0246(4) Uani 1 4 d . . .
C17 C 0.65913(8) 0.5163(5) 0.91508(8) 0.0262(4) Uani 1 4 d . . .
C18 C 0.37697(7) 0.1593(4) 0.61514(7) 0.0198(3) Uani 1 4 d . . .
C19 C 0.63753(7) 0.7756(4) 0.53218(7) 0.0213(3) Uani 1 4 d . . .
C20 C 0.68364(8) 0.3887(5) 0.86213(8) 0.0255(4) Uani 1 4 d . . .
C21 C 0.60030(8) 0.6159(5) 0.91629(7) 0.0255(4) Uani 1 4 d . . .
C22 C 0.59689(7) 0.8077(4) 0.48592(7) 0.0197(3) Uani 1 4 d . . .
C23 C 0.53875(6) 0.3937(4) 0.65419(7) 0.0175(3) Uani 1 4 d . . .
C24 C 0.25691(7) 0.3190(5) 0.61765(8) 0.0272(4) Uani 1 4 d . . .
C25 C 0.30192(8) 0.6477(5) 0.76863(8) 0.0268(4) Uani 1 4 d . . .
C26 C 0.53853(7) 0.7081(5) 0.49170(7) 0.0227(3) Uani 1 4 d . . .
C27 C 0.28056(8) 0.1581(5) 0.56873(8) 0.0283(4) Uani 1 4 d . . .
C28 C 0.49064(7) 0.3347(4) 0.76188(7) 0.0195(3) Uani 1 4 d . . .
C29 C 0.56533(7) 0.5837(4) 0.86489(8) 0.0226(3) Uani 1 4 d . . .
H10 H 0.48032 0.50169 0.55142 0.0263 Uiso 1 4 calc R . .
H11 H 0.22677 0.62488 0.72029 0.0308 Uiso 1 4 calc R . .
H12 H 0.38698 0.64607 0.80051 0.0268 Uiso 1 4 calc R . .
H13 H 0.66653 0.28058 0.77412 0.0272 Uiso 1 4 calc R . .
H14 H 0.64535 0.61761 0.61963 0.0238 Uiso 1 4 calc R . .
H15 H 0.3571 -0.04353 0.53367 0.0295 Uiso 1 4 calc R . .
H17 H 0.68269 0.53515 0.95042 0.0314 Uiso 1 4 calc R . .
H18 H 0.41765 0.09752 0.61407 0.0238 Uiso 1 4 calc R . .
H19 H 0.67757 0.8434 0.52668 0.0256 Uiso 1 4 calc R . .
H20 H 0.72393 0.31871 0.86131 0.0306 Uiso 1 4 calc R . .
H21 H 0.58372 0.70671 0.95234 0.0305 Uiso 1 4 calc R . .
H23 H 0.53607 0.13677 0.65019 0.0210 Uiso 1 4 calc R . .
H24 H 0.21581 0.37053 0.61823 0.0326 Uiso 1 4 calc R . .
H25 H 0.28434 0.74189 0.80392 0.0322 Uiso 1 4 calc R . .
H26 H 0.51164 0.73141 0.45901 0.0273 Uiso 1 4 calc R . .
H27 H 0.25613 0.10261 0.53522 0.0340 Uiso 1 4 calc R . .
H28 H 0.47564 0.2253 0.79707 0.0234 Uiso 1 4 calc R . .
H29 H 0.52472 0.64687 0.8662 0.0271 Uiso 1 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Auto 2.0 r15 (Rigaku, 2011)'
_computing_cell_refinement       'CrystalClear-SM Auto 2.0 r15'
_computing_data_reduction        'CrystalClear-SM Auto 2.0 r15'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
O1 C5 1.3627(19) yes . .
O1 C23 1.4532(17) yes . .
O2 N16 1.223(2) yes . .
O9 N16 1.225(2) yes . .
N16 C22 1.472(2) yes . .
N30 C8 1.293(2) yes . .
N30 C23 1.447(2) yes . .
C2 C5 1.477(2) yes . .
C2 C6 1.439(2) yes . .
C2 C12 1.376(2) yes . .
C3 C8 1.493(2) yes . .
C3 C13 1.393(2) yes . .
C3 C29 1.395(2) yes . .
C4 C6 1.423(2) yes . .
C4 C11 1.418(2) yes . .
C4 C24 1.421(2) yes . .
C5 C28 1.348(2) yes . .
C6 C18 1.419(2) yes . .
C7 C10 1.395(2) yes . .
C7 C14 1.388(2) yes . .
C7 C23 1.515(2) yes . .
C8 C28 1.458(2) yes . .
C10 C26 1.385(2) yes . .
C11 C25 1.364(2) yes . .
C12 C25 1.408(2) yes . .
C13 C20 1.386(2) yes . .
C14 C19 1.394(2) yes . .
C15 C18 1.372(2) yes . .
C15 C27 1.405(3) yes . .
C17 C20 1.389(3) yes . .
C17 C21 1.384(3) yes . .
C19 C22 1.382(2) yes . .
C21 C29 1.392(2) yes . .
C22 C26 1.380(2) yes . .
C24 C27 1.360(3) yes . .
C10 H10 0.950 no . .
C11 H11 0.950 no . .
C12 H12 0.950 no . .
C13 H13 0.950 no . .
C14 H14 0.950 no . .
C15 H15 0.950 no . .
C17 H17 0.950 no . .
C18 H18 0.950 no . .
C19 H19 0.950 no . .
C20 H20 0.950 no . .
C21 H21 0.950 no . .
C23 H23 1.000 no . .
C24 H24 0.950 no . .
C25 H25 0.950 no . .
C26 H26 0.950 no . .
C27 H27 0.950 no . .
C28 H28 0.950 no . .
C29 H29 0.950 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C5 O1 C23 111.65(11) yes . . .
O2 N16 O9 123.50(15) yes . . .
O2 N16 C22 117.91(15) yes . . .
O9 N16 C22 118.57(14) yes . . .
C8 N30 C23 112.44(13) yes . . .
C5 C2 C6 121.50(14) yes . . .
C5 C2 C12 118.43(14) yes . . .
C6 C2 C12 119.98(14) yes . . .
C8 C3 C13 119.71(14) yes . . .
C8 C3 C29 120.97(14) yes . . .
C13 C3 C29 119.31(15) yes . . .
C6 C4 C11 119.85(14) yes . . .
C6 C4 C24 118.81(14) yes . . .
C11 C4 C24 121.33(15) yes . . .
O1 C5 C2 113.55(13) yes . . .
O1 C5 C28 119.35(14) yes . . .
C2 C5 C28 126.68(14) yes . . .
C2 C6 C4 117.85(14) yes . . .
C2 C6 C18 123.76(14) yes . . .
C4 C6 C18 118.35(14) yes . . .
C10 C7 C14 119.57(13) yes . . .
C10 C7 C23 119.96(14) yes . . .
C14 C7 C23 120.47(13) yes . . .
N30 C8 C3 118.61(14) yes . . .
N30 C8 C28 122.31(14) yes . . .
C3 C8 C28 119.05(14) yes . . .
C7 C10 C26 120.84(15) yes . . .
C4 C11 C25 121.00(15) yes . . .
C2 C12 C25 121.42(15) yes . . .
C3 C13 C20 120.47(16) yes . . .
C7 C14 C19 120.39(14) yes . . .
C18 C15 C27 120.38(15) yes . . .
C20 C17 C21 119.89(16) yes . . .
C6 C18 C15 120.95(15) yes . . .
C14 C19 C22 118.30(15) yes . . .
C13 C20 C17 120.04(16) yes . . .
C17 C21 C29 120.28(15) yes . . .
N16 C22 C19 118.67(14) yes . . .
N16 C22 C26 118.56(14) yes . . .
C19 C22 C26 122.75(15) yes . . .
O1 C23 N30 112.83(12) yes . . .
O1 C23 C7 105.35(12) yes . . .
N30 C23 C7 113.24(12) yes . . .
C4 C24 C27 121.18(15) yes . . .
C11 C25 C12 119.72(16) yes . . .
C10 C26 C22 118.14(14) yes . . .
C15 C27 C24 120.21(16) yes . . .
C5 C28 C8 117.12(14) yes . . .
C3 C29 C21 119.98(15) yes . . .
C7 C10 H10 119.591 no . . .
C26 C10 H10 119.567 no . . .
C4 C11 H11 119.502 no . . .
C25 C11 H11 119.502 no . . .
C2 C12 H12 119.291 no . . .
C25 C12 H12 119.292 no . . .
C3 C13 H13 119.767 no . . .
C20 C13 H13 119.760 no . . .
C7 C14 H14 119.797 no . . .
C19 C14 H14 119.812 no . . .
C18 C15 H15 119.802 no . . .
C27 C15 H15 119.819 no . . .
C20 C17 H17 120.056 no . . .
C21 C17 H17 120.050 no . . .
C6 C18 H18 119.515 no . . .
C15 C18 H18 119.532 no . . .
C14 C19 H19 120.851 no . . .
C22 C19 H19 120.845 no . . .
C13 C20 H20 119.977 no . . .
C17 C20 H20 119.984 no . . .
C17 C21 H21 119.869 no . . .
C29 C21 H21 119.853 no . . .
O1 C23 H23 108.418 no . . .
N30 C23 H23 108.405 no . . .
C7 C23 H23 108.420 no . . .
C4 C24 H24 119.400 no . . .
C27 C24 H24 119.417 no . . .
C11 C25 H25 120.136 no . . .
C12 C25 H25 120.143 no . . .
C10 C26 H26 120.930 no . . .
C22 C26 H26 120.930 no . . .
C15 C27 H27 119.888 no . . .
C24 C27 H27 119.905 no . . .
C5 C28 H28 121.434 no . . .
C8 C28 H28 121.447 no . . .
C3 C29 H29 120.015 no . . .
C21 C29 H29 120.006 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C5 O1 C23 N30 -55.67(15) no . . . .
C5 O1 C23 C7 -179.68(10) no . . . .
C23 O1 C5 C2 -159.85(10) no . . . .
C23 O1 C5 C28 27.16(17) no . . . .
O2 N16 C22 C19 -176.58(14) no . . . .
O2 N16 C22 C26 2.0(2) no . . . .
O9 N16 C22 C19 1.9(2) no . . . .
O9 N16 C22 C26 -179.52(14) no . . . .
C8 N30 C23 O1 45.10(17) no . . . .
C8 N30 C23 C7 164.66(12) no . . . .
C23 N30 C8 C3 174.38(11) no . . . .
C23 N30 C8 C28 -7.8(2) no . . . .
C5 C2 C6 C4 -172.36(12) no . . . .
C5 C2 C6 C18 9.7(2) no . . . .
C6 C2 C5 O1 43.80(19) no . . . .
C6 C2 C5 C28 -143.82(14) no . . . .
C5 C2 C12 C25 174.15(12) no . . . .
C12 C2 C5 O1 -132.82(14) no . . . .
C12 C2 C5 C28 39.6(2) no . . . .
C6 C2 C12 C25 -2.5(2) no . . . .
C12 C2 C6 C4 4.2(2) no . . . .
C12 C2 C6 C18 -173.72(13) no . . . .
C8 C3 C13 C20 -178.19(13) no . . . .
C13 C3 C8 N30 -35.1(2) no . . . .
C13 C3 C8 C28 146.98(14) no . . . .
C8 C3 C29 C21 179.64(13) no . . . .
C29 C3 C8 N30 145.93(15) no . . . .
C29 C3 C8 C28 -32.0(2) no . . . .
C13 C3 C29 C21 0.7(2) no . . . .
C29 C3 C13 C20 0.8(2) no . . . .
C6 C4 C11 C25 -1.9(2) no . . . .
C11 C4 C6 C2 -2.0(2) no . . . .
C11 C4 C6 C18 176.00(13) no . . . .
C6 C4 C24 C27 1.3(2) no . . . .
C24 C4 C6 C2 178.35(13) no . . . .
C24 C4 C6 C18 -3.6(2) no . . . .
C11 C4 C24 C27 -178.29(14) no . . . .
C24 C4 C11 C25 177.67(14) no . . . .
O1 C5 C28 C8 9.1(2) no . . . .
C2 C5 C28 C8 -162.89(13) no . . . .
C2 C6 C18 C15 -178.59(13) no . . . .
C4 C6 C18 C15 3.5(2) no . . . .
C10 C7 C14 C19 0.6(2) no . . . .
C14 C7 C10 C26 -0.9(2) no . . . .
C10 C7 C23 O1 -38.24(18) no . . . .
C10 C7 C23 N30 -162.01(13) no . . . .
C23 C7 C10 C26 179.85(13) no . . . .
C14 C7 C23 O1 142.55(13) no . . . .
C14 C7 C23 N30 18.79(19) no . . . .
C23 C7 C14 C19 179.78(12) no . . . .
N30 C8 C28 C5 -20.5(2) no . . . .
C3 C8 C28 C5 157.35(13) no . . . .
C7 C10 C26 C22 0.4(2) no . . . .
C4 C11 C25 C12 3.7(2) no . . . .
C2 C12 C25 C11 -1.5(2) no . . . .
C3 C13 C20 C17 -1.3(3) no . . . .
C7 C14 C19 C22 0.3(2) no . . . .
C18 C15 C27 C24 -1.4(3) no . . . .
C27 C15 C18 C6 -1.0(2) no . . . .
C20 C17 C21 C29 1.0(3) no . . . .
C21 C17 C20 C13 0.4(3) no . . . .
C14 C19 C22 N16 177.65(13) no . . . .
C14 C19 C22 C26 -0.9(2) no . . . .
C17 C21 C29 C3 -1.6(2) no . . . .
N16 C22 C26 C10 -177.99(13) no . . . .
C19 C22 C26 C10 0.6(2) no . . . .
C4 C24 C27 C15 1.3(3) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
O1 C6 2.9227(19) no . .
O1 C8 2.6899(19) no . .
O1 C10 2.7399(19) no . .
O1 C12 3.4986(19) no . .
O1 C14 3.5825(19) no . .
O1 C18 2.9189(19) no . .
O2 C19 3.548(2) no . .
O2 C26 2.708(2) no . .
O9 C19 2.725(2) no . .
O9 C26 3.553(2) no . .
N30 C5 2.796(2) no . .
N30 C13 2.891(2) no . .
N30 C14 2.823(2) no . .
C2 C11 2.802(2) no . .
C3 C17 2.787(2) no . .
C4 C12 2.793(2) no . .
C4 C15 2.802(2) no . .
C5 C18 3.007(2) no . .
C6 C25 2.830(2) no . .
C6 C27 2.812(2) no . .
C7 C22 2.751(2) no . .
C10 C19 2.781(2) no . .
C12 C28 3.040(2) no . .
C13 C21 2.772(2) no . .
C14 C26 2.790(2) no . .
C18 C24 2.783(2) no . .
C20 C29 2.778(2) no . .
C23 C28 2.633(2) no . .
C28 C29 2.998(2) no . .
O1 C18 3.5210(19) no . 1_565
O2 C12 3.400(2) no . 4_674
O2 C28 3.485(2) no . 4_664
N16 C22 3.538(2) no . 1_565
C2 C12 3.545(2) no . 1_545
C2 C18 3.581(2) no . 1_565
C4 C11 3.494(2) no . 1_545
C4 C15 3.566(2) no . 1_565
C6 C15 3.595(2) no . 1_565
C6 C18 3.407(2) no . 1_565
C7 C23 3.585(2) no . 1_565
C10 C26 3.585(2) no . 1_545
C11 C4 3.494(2) no . 1_565
C12 O2 3.400(2) no . 4_675
C12 C2 3.545(2) no . 1_565
C14 C19 3.590(2) no . 1_545
C15 C4 3.566(2) no . 1_545
C15 C6 3.595(2) no . 1_545
C18 O1 3.5210(19) no . 1_545
C18 C2 3.581(2) no . 1_545
C18 C6 3.407(2) no . 1_545
C19 C14 3.590(2) no . 1_565
C22 N16 3.538(2) no . 1_545
C23 C7 3.585(2) no . 1_545
C24 C27 3.465(3) no . 1_565
C26 C10 3.585(2) no . 1_565
C27 C24 3.465(3) no . 1_545
C28 O2 3.485(2) no . 4_665
O1 H10 2.4678 no . .
O1 H18 2.4298 no . .
O1 H28 3.2055 no . .
O2 H26 2.4180 no . .
O9 H19 2.4352 no . .
N16 H19 2.6194 no . .
N16 H26 2.6163 no . .
N30 H13 2.6432 no . .
N30 H14 2.4775 no . .
N30 H28 3.2415 no . .
C2 H18 2.7124 no . .
C2 H25 3.2793 no . .
C2 H28 2.7661 no . .
C3 H20 3.2682 no . .
C3 H21 3.2699 no . .
C3 H28 2.7541 no . .
C4 H18 3.2997 no . .
C4 H25 3.2798 no . .
C4 H27 3.2800 no . .
C5 H12 2.5888 no . .
C5 H18 2.7001 no . .
C5 H23 2.5746 no . .
C6 H11 3.3130 no . .
C6 H12 3.2946 no . .
C6 H15 3.2851 no . .
C6 H24 3.3050 no . .
C7 H19 3.2746 no . .
C7 H26 3.2792 no . .
C8 H13 2.6469 no . .
C8 H23 2.6140 no . .
C8 H29 2.6780 no . .
C10 H14 3.2630 no . .
C10 H18 3.3175 no . .
C10 H23 2.8743 no . .
C11 H12 3.2479 no . .
C11 H24 2.6528 no . .
C12 H11 3.2553 no . .
C12 H28 2.9754 no . .
C13 H17 3.2607 no . .
C13 H29 3.2651 no . .
C14 H10 3.2606 no . .
C14 H23 3.0351 no . .
C15 H10 3.5748 no . .
C15 H24 3.2535 no . .
C17 H13 3.2592 no . .
C17 H29 3.2640 no . .
C18 H10 3.0337 no . .
C18 H27 3.2622 no . .
C19 H26 3.2789 no . .
C20 H21 3.2573 no . .
C21 H20 3.2576 no . .
C22 H10 3.2324 no . .
C22 H14 3.2441 no . .
C23 H10 2.6659 no . .
C23 H14 2.6720 no . .
C23 H18 3.0971 no . .
C23 H28 3.5339 no . .
C24 H11 2.6535 no . .
C24 H15 3.2493 no . .
C26 H19 3.2781 no . .
C27 H18 3.2651 no . .
C28 H12 2.7698 no . .
C28 H23 2.7873 no . .
C28 H29 2.7202 no . .
C29 H13 3.2638 no . .
C29 H17 3.2653 no . .
C29 H28 2.8792 no . .
H10 H15 3.5154 no . .
H10 H18 2.5258 no . .
H10 H23 2.8938 no . .
H10 H26 2.3424 no . .
H11 H24 2.4795 no . .
H11 H25 2.3095 no . .
H12 H25 2.3499 no . .
H12 H28 2.5826 no . .
H12 H29 3.4361 no . .
H13 H20 2.3322 no . .
H14 H19 2.3534 no . .
H14 H23 3.1651 no . .
H15 H18 2.3121 no . .
H15 H27 2.3508 no . .
H17 H20 2.3391 no . .
H17 H21 2.3332 no . .
H18 H23 2.7972 no . .
H21 H29 2.3402 no . .
H23 H28 3.5471 no . .
H24 H27 2.3001 no . .
H28 H29 2.4978 no . .
O1 H18 2.8160 no . 1_565
O1 H23 2.6891 no . 1_565
O2 H12 3.2805 no . 4_664
O2 H12 2.5038 no . 4_674
O2 H26 3.5578 no . 1_565
O2 H28 2.5448 no . 4_664
O2 H29 3.4798 no . 4_664
O2 H29 2.7554 no . 4_674
O9 H12 3.2178 no . 4_674
O9 H17 3.4229 no . 2_654
O9 H20 2.9352 no . 2_654
O9 H25 2.9672 no . 4_674
O9 H27 3.4540 no . 3_565
N16 H12 3.2182 no . 4_674
N30 H23 2.9847 no . 1_565
C2 H18 3.4607 no . 1_565
C4 H11 3.5802 no . 1_545
C5 H18 3.5588 no . 1_565
C6 H18 3.4619 no . 1_565
C7 H23 2.6677 no . 1_565
C10 H18 3.4253 no . 1_565
C10 H21 3.3241 no . 4_664
C10 H23 3.1881 no . 1_565
C11 H13 2.9220 no . 3_455
C13 H11 3.2595 no . 3_555
C13 H11 3.3130 no . 3_565
C13 H25 3.4142 no . 3_565
C14 H23 3.0139 no . 1_565
C14 H24 3.0419 no . 3_555
C14 H24 2.9843 no . 3_565
C14 H27 3.4521 no . 3_555
C15 H15 3.5166 no . 1_565
C15 H17 3.5468 no . 4_654
C15 H17 3.0533 no . 4_664
C15 H21 3.1843 no . 4_664
C17 H15 3.2234 no . 4_655
C17 H15 3.3476 no . 4_665
C17 H27 3.5962 no . 4_665
C19 H24 2.9398 no . 3_565
C19 H27 3.0541 no . 3_555
C20 H25 3.5771 no . 3_555
C20 H25 2.9809 no . 3_565
C21 H10 3.5352 no . 4_665
C21 H15 3.5499 no . 4_655
C21 H15 3.2301 no . 4_665
C21 H26 3.0167 no . 4_665
C23 H23 2.8772 no . 1_565
C24 H11 3.5851 no . 1_545
C24 H14 3.0348 no . 3_455
C24 H14 3.3331 no . 3_465
C24 H19 2.9978 no . 3_465
C24 H27 3.5402 no . 1_565
C25 H13 3.4814 no . 3_455
C25 H20 3.2531 no . 3_455
C25 H20 3.4043 no . 3_465
C26 H10 3.5932 no . 1_565
C26 H21 3.3119 no . 4_664
C26 H29 3.4159 no . 4_664
C27 H14 3.4271 no . 3_455
C27 H17 2.9960 no . 4_664
C27 H19 3.1701 no . 3_455
C27 H19 3.1632 no . 3_465
C27 H24 3.5540 no . 1_545
C28 H28 3.5497 no . 1_565
C29 H26 2.9772 no . 4_665
C29 H28 3.5400 no . 1_565
H10 C21 3.5352 no . 4_664
H10 C26 3.5932 no . 1_545
H10 H15 3.3172 no . 1_565
H10 H18 3.0412 no . 1_565
H10 H21 2.7509 no . 4_664
H10 H23 3.5240 no . 1_565
H11 C4 3.5802 no . 1_565
H11 C13 3.2595 no . 3_455
H11 C13 3.3130 no . 3_465
H11 C24 3.5851 no . 1_565
H11 H13 2.3954 no . 3_455
H11 H13 2.9273 no . 3_465
H11 H14 3.0588 no . 3_465
H11 H20 3.5667 no . 3_455
H12 O2 3.2805 no . 4_665
H12 O2 2.5038 no . 4_675
H12 O9 3.2178 no . 4_675
H12 N16 3.2182 no . 4_675
H12 H28 3.0071 no . 1_565
H13 C11 2.9220 no . 3_555
H13 C25 3.4814 no . 3_555
H13 H11 2.3954 no . 3_555
H13 H11 2.9273 no . 3_565
H13 H25 3.4073 no . 3_555
H13 H25 3.3071 no . 3_565
H14 C24 3.0348 no . 3_555
H14 C24 3.3331 no . 3_565
H14 C27 3.4271 no . 3_555
H14 H11 3.0588 no . 3_565
H14 H23 3.2545 no . 1_565
H14 H24 2.4705 no . 3_555
H14 H24 2.5414 no . 3_565
H14 H27 3.2393 no . 3_555
H15 C15 3.5166 no . 1_545
H15 C17 3.2234 no . 4_654
H15 C17 3.3476 no . 4_664
H15 C21 3.5499 no . 4_654
H15 C21 3.2301 no . 4_664
H15 H10 3.3172 no . 1_545
H15 H17 2.7986 no . 4_654
H15 H17 2.8431 no . 4_664
H15 H21 3.4093 no . 4_654
H15 H21 2.5955 no . 4_664
H17 O9 3.4229 no . 2_645
H17 C15 3.5468 no . 4_655
H17 C15 3.0533 no . 4_665
H17 C27 2.9960 no . 4_665
H17 H15 2.7986 no . 4_655
H17 H15 2.8431 no . 4_665
H17 H27 3.3962 no . 4_655
H17 H27 2.7219 no . 4_665
H18 O1 2.8160 no . 1_545
H18 C2 3.4607 no . 1_545
H18 C5 3.5588 no . 1_545
H18 C6 3.4619 no . 1_545
H18 C10 3.4253 no . 1_545
H18 H10 3.0412 no . 1_545
H19 C24 2.9978 no . 3_565
H19 C27 3.1701 no . 3_555
H19 C27 3.1632 no . 3_565
H19 H24 3.5350 no . 3_555
H19 H24 2.4678 no . 3_565
H19 H27 2.4830 no . 3_555
H19 H27 2.7896 no . 3_565
H20 O9 2.9352 no . 2_645
H20 C25 3.2531 no . 3_555
H20 C25 3.4043 no . 3_565
H20 H11 3.5667 no . 3_555
H20 H25 2.8613 no . 3_555
H20 H25 2.5243 no . 3_565
H21 C10 3.3241 no . 4_665
H21 C15 3.1843 no . 4_665
H21 C26 3.3119 no . 4_665
H21 H10 2.7509 no . 4_665
H21 H15 3.4093 no . 4_655
H21 H15 2.5955 no . 4_665
H21 H26 2.7457 no . 4_665
H21 H26 3.0646 no . 4_675
H23 O1 2.6891 no . 1_545
H23 N30 2.9847 no . 1_545
H23 C7 2.6677 no . 1_545
H23 C10 3.1881 no . 1_545
H23 C14 3.0139 no . 1_545
H23 C23 2.8772 no . 1_545
H23 H10 3.5240 no . 1_545
H23 H14 3.2545 no . 1_545
H24 C14 3.0419 no . 3_455
H24 C14 2.9843 no . 3_465
H24 C19 2.9398 no . 3_465
H24 C27 3.5540 no . 1_565
H24 H14 2.4705 no . 3_455
H24 H14 2.5414 no . 3_465
H24 H19 3.5350 no . 3_455
H24 H19 2.4678 no . 3_465
H24 H27 3.4986 no . 1_565
H25 O9 2.9672 no . 4_675
H25 C13 3.4142 no . 3_465
H25 C20 3.5771 no . 3_455
H25 C20 2.9809 no . 3_465
H25 H13 3.4073 no . 3_455
H25 H13 3.3071 no . 3_465
H25 H20 2.8613 no . 3_455
H25 H20 2.5243 no . 3_465
H26 O2 3.5578 no . 1_545
H26 C21 3.0167 no . 4_664
H26 C29 2.9772 no . 4_664
H26 H21 2.7457 no . 4_664
H26 H21 3.0646 no . 4_674
H26 H29 2.6551 no . 4_664
H26 H29 3.2702 no . 4_674
H27 O9 3.4540 no . 3_465
H27 C14 3.4521 no . 3_455
H27 C17 3.5962 no . 4_664
H27 C19 3.0541 no . 3_455
H27 C24 3.5402 no . 1_545
H27 H14 3.2393 no . 3_455
H27 H17 3.3962 no . 4_654
H27 H17 2.7219 no . 4_664
H27 H19 2.4830 no . 3_455
H27 H19 2.7896 no . 3_465
H27 H24 3.4986 no . 1_545
H28 O2 2.5448 no . 4_665
H28 C28 3.5497 no . 1_545
H28 C29 3.5400 no . 1_545
H28 H12 3.0071 no . 1_545
H28 H29 2.9304 no . 1_545
H29 O2 3.4798 no . 4_665
H29 O2 2.7554 no . 4_675
H29 C26 3.4159 no . 4_665
H29 H26 2.6551 no . 4_665
H29 H26 3.2702 no . 4_675
H29 H28 2.9304 no . 1_565

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
