# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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 
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data_ni19
_database_code_depnum_ccdc_archive 'CCDC 2299694'
loop_
_audit_author_name
_audit_author_address
'Ivan Brito'
;universidad de Antofagasta
Chile
;
_audit_update_record             
;
2023-10-06 deposited with the CCDC.	2024-03-22 downloaded from the CCDC.
;
_audit_creation_date             2023-01-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H18 N2 O4, H2 O'
_chemical_formula_sum            'C25 H16 N2 O4'
_chemical_formula_weight         408.40
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   31.7839(12)
_cell_length_b                   5.0577(2)
_cell_length_c                   26.4285(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4248.5(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9008
_cell_measurement_temperature    299.00
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6475
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0837 before and 0.0750 after correction.
The Ratio of minimum to maximum transmission is 0.8687.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0707
_diffrn_reflns_av_unetI/netI     0.0598
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            40562
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.376
_diffrn_reflns_theta_min         2.563
_diffrn_ambient_temperature      299.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.948
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                6885
_reflns_number_total             8652
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.137
_refine_ls_abs_structure_details 
;
 Flack x determined using 2705 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.2(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     609
_refine_ls_number_reflns         8652
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0558
_refine_ls_restrained_S_all      1.121
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0823P)²+0.5813P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1414
_refine_ls_wR_factor_ref         0.1607
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O006(H00A,H00B), O00C(H00C,H00D)
2.b Secondary CH2 refined with riding coordinates:
 C01J(H01J,H01K), C01U(H01B,H01C)
2.c Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00H(H00H), C00M(H00M), C00P(H00P), C00R(H00R), C00T(H00T),
 C00V(H00V), C00W(H00W), C00X(H00X), C011(H011), C012(H012), C013(H013),
 C014(H014), C015(H015), C017(H017), C019(H019), C01A(H01A), C01B(H01D),
 C01C(H01E), C01D(H01G), C01E(H01H), C01F(H01F), C01I(H01I), C01L(H01L),
 C01M(H01M), C01N(H01N), C01O(H01O), C01P(H01P), C01R(H01R), C01S(H01S)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
O001 O 0.27175(10) 0.9064(8) 0.47504(14) 0.0464(9) Uani 1 1 d . . . . .
O002 O 0.48738(10) 1.4942(8) 0.52040(14) 0.0465(9) Uani 1 1 d . . . . .
N003 N 0.54201(13) 1.4081(8) 0.46749(16) 0.0357(9) Uani 1 1 d . . . . .
N004 N 0.21423(13) 1.0186(8) 0.52155(15) 0.0359(9) Uani 1 1 d . . . . .
O005 O 0.49031(14) 0.6432(9) 0.28715(14) 0.0612(11) Uani 1 1 d . . . . .
O006 O 0.35944(15) 0.9440(12) 0.5100(2) 0.0828(15) Uani 1 1 d G . . . .
H00A H 0.376987 0.820836 0.504192 0.124 Uiso 1 1 d G U . . .
H00B H 0.373137 1.085516 0.504623 0.124 Uiso 1 1 d G U . . .
O007 O 0.33128(13) -0.4157(9) 0.25109(14) 0.0574(11) Uani 1 1 d . . . . .
O008 O 0.42715(13) 2.7815(8) 0.74802(14) 0.0579(11) Uani 1 1 d . . . . .
O009 O 0.29628(13) -0.4412(9) 0.32760(16) 0.0646(12) Uani 1 1 d . . . . .
N00A N 0.13968(12) 0.5376(9) 0.42677(17) 0.0402(10) Uani 1 1 d . . . . .
N00B N 0.61571(12) 1.9671(9) 0.54754(16) 0.0405(10) Uani 1 1 d . . . . .
O00C O 0.39839(17) 1.4474(12) 0.4874(2) 0.0874(16) Uani 1 1 d G . . . .
H00C H 0.392387 1.581546 0.505427 0.131 Uiso 1 1 d G U . . .
H00D H 0.422410 1.398536 0.497993 0.131 Uiso 1 1 d G U . . .
C00D C 0.23257(14) 1.2009(9) 0.55555(17) 0.0327(10) Uani 1 1 d . . . . .
C00E C 0.54260(15) 1.1751(11) 0.38868(19) 0.0392(11) Uani 1 1 d . . . . .
H00E H 0.566475 1.270869 0.379867 0.047 Uiso 1 1 calc R U . . .
C00F C 0.52300(13) 1.2202(9) 0.43515(17) 0.0320(10) Uani 1 1 d . . . . .
O00G O 0.46507(13) 2.7983(9) 0.67321(16) 0.0644(12) Uani 1 1 d . . . . .
C00H C 0.52666(15) 0.9895(10) 0.35598(19) 0.0392(11) Uani 1 1 d . . . . .
H00H H 0.540141 0.961091 0.325223 0.047 Uiso 1 1 calc R U . . .
C00I C 0.15961(15) 0.3659(9) 0.39475(17) 0.0337(10) Uani 1 1 d . . . . .
C00J C 0.23401(14) 0.8808(10) 0.48405(17) 0.0332(10) Uani 1 1 d . . . . .
C00K C 0.52355(15) 1.5389(10) 0.50701(17) 0.0355(10) Uani 1 1 d . . . . .
C00L C 0.49088(14) 0.8427(10) 0.36757(17) 0.0337(10) Uani 1 1 d . . . . .
C00M C 0.13488(18) 0.2022(11) 0.3631(2) 0.0501(13) Uani 1 1 d . . . . .
H00M H 0.105694 0.213405 0.364493 0.060 Uiso 1 1 calc R U . . .
C00N C 0.39157(15) 0.1052(9) 0.31744(18) 0.0365(11) Uani 1 1 d . . . . .
O00O O 0.26232(18) 1.7737(13) 0.70474(17) 0.101(2) Uani 1 1 d . . . . .
C00P C 0.42524(16) 0.2974(10) 0.31070(19) 0.0403(11) Uani 1 1 d . . . . .
H00P H 0.437645 0.299254 0.278827 0.048 Uiso 1 1 calc R U . . .
C00Q C 0.55432(15) 2.0726(10) 0.59878(17) 0.0356(10) Uani 1 1 d . . . . .
C00R C 0.22747(15) 0.5185(10) 0.42227(18) 0.0343(10) Uani 1 1 d . . . . .
H00R H 0.256703 0.512987 0.421122 0.041 Uiso 1 1 calc R U . . .
C00S C 0.20772(14) 0.6950(9) 0.45373(16) 0.0295(9) Uani 1 1 d . . . . .
C00T C 0.21158(15) 1.2451(11) 0.60119(18) 0.0421(12) Uani 1 1 d . . . . .
H00T H 0.187152 1.151739 0.608685 0.051 Uiso 1 1 calc R U . . .
C00U C 0.47477(15) 0.6488(9) 0.32937(19) 0.0377(11) Uani 1 1 d . . . . .
C00V C 0.48775(15) 1.0711(9) 0.44799(18) 0.0377(10) Uani 1 1 d . . . . .
H00V H 0.474597 1.096521 0.479048 0.045 Uiso 1 1 calc R U . . .
C00W C 0.1534(2) 0.0286(12) 0.3308(2) 0.0532(14) Uani 1 1 d . . . . .
H00W H 0.136733 -0.076440 0.309969 0.064 Uiso 1 1 calc R U . . .
C00X C 0.19711(19) 0.0065(12) 0.3286(2) 0.0518(14) Uani 1 1 d . . . . .
H00X H 0.209450 -0.113842 0.306470 0.062 Uiso 1 1 calc R U . . .
C00Y C 0.59705(14) 2.1099(9) 0.58557(17) 0.0331(10) Uani 1 1 d . . . . .
C00Z C 0.32726(15) -0.2523(11) 0.33034(19) 0.0411(11) Uani 1 1 d . . . . .
C010 C 0.20384(14) 0.3461(9) 0.39174(16) 0.0330(10) Uani 1 1 d . . . . .
C011 C 0.28414(15) 1.5221(10) 0.57942(18) 0.0388(11) Uani 1 1 d . . . . .
H011 H 0.308467 1.615989 0.571690 0.047 Uiso 1 1 calc R U . . .
C012 C 0.16324(14) 0.6949(10) 0.45414(19) 0.0376(10) Uani 1 1 d . . . . .
H012 H 0.149764 0.814905 0.475311 0.045 Uiso 1 1 calc R U . . .
C013 C 0.26889(16) 1.3391(10) 0.54522(19) 0.0401(11) Uani 1 1 d . . . . .
H013 H 0.283225 1.309048 0.515085 0.048 Uiso 1 1 calc R U . . .
C014 C 0.44048(15) 0.4674(10) 0.34303(18) 0.0378(11) Uani 1 1 d . . . . .
H014 H 0.429345 0.473959 0.375548 0.045 Uiso 1 1 calc R U . . .
C015 C 0.37949(16) -0.0588(10) 0.27713(19) 0.0400(11) Uani 1 1 d . . . . .
H015 H 0.392987 -0.047186 0.245989 0.048 Uiso 1 1 calc R U . . .
C016 C 0.26387(15) 1.5687(10) 0.62514(18) 0.0367(11) Uani 1 1 d . . . . .
C017 C 0.62126(16) 2.2990(11) 0.6118(2) 0.0457(12) Uani 1 1 d . . . . .
H017 H 0.649230 2.325291 0.602755 0.055 Uiso 1 1 calc R U . . .
C018 C 0.54981(14) 1.7385(9) 0.53427(17) 0.0321(10) Uani 1 1 d . . . . .
C019 C 0.60421(19) 2.4436(12) 0.6501(2) 0.0530(14) Uani 1 1 d . . . . .
H019 H 0.620646 2.565182 0.667595 0.064 Uiso 1 1 calc R U . . .
C01A C 0.37722(16) 2.4449(11) 0.71959(18) 0.0424(12) Uani 1 1 d . . . . .
H01A H 0.362349 2.440077 0.749886 0.051 Uiso 1 1 calc R U . . .
C01B C 0.33792(18) -0.1002(12) 0.3710(2) 0.0526(14) Uani 1 1 d . . . . .
H01D H 0.324269 -0.116950 0.401936 0.063 Uiso 1 1 calc R U . . .
C01C C 0.47231(15) 0.8843(9) 0.41427(18) 0.0371(11) Uani 1 1 d . . . . .
H01E H 0.448887 0.784646 0.423279 0.045 Uiso 1 1 calc R U . . .
C01D C 0.53164(15) 1.8817(10) 0.57166(19) 0.0382(11) Uani 1 1 d . . . . .
H01G H 0.503492 1.852820 0.579522 0.046 Uiso 1 1 calc R U . . .
C01E C 0.59254(15) 1.7913(10) 0.5237(2) 0.0391(11) Uani 1 1 d . . . . .
H01H H 0.605259 1.694422 0.498018 0.047 Uiso 1 1 calc R U . . .
C01F C 0.22174(18) 0.1607(10) 0.35861(19) 0.0441(12) Uani 1 1 d . . . . .
H01F H 0.250841 0.142971 0.357172 0.053 Uiso 1 1 calc R U . . .
C01G C 0.36549(16) 2.2834(10) 0.67849(18) 0.0398(11) Uani 1 1 d . . . . .
C01H C 0.34772(15) -0.2351(9) 0.28437(17) 0.0368(11) Uani 1 1 d . . . . .
C01I C 0.5613(2) 2.4083(12) 0.6632(2) 0.0577(15) Uani 1 1 d . . . . .
H01I H 0.549602 2.507679 0.689215 0.069 Uiso 1 1 calc R U . . .
C01J C 0.29824(17) -0.5465(12) 0.2779(2) 0.0483(13) Uani 1 1 d . . . . .
H01J H 0.271638 -0.519043 0.260701 0.058 Uiso 1 1 calc R U . . .
H01K H 0.303724 -0.735012 0.279294 0.058 Uiso 1 1 calc R U . . .
C01K C 0.43295(16) 2.6172(11) 0.6691(2) 0.0454(12) Uani 1 1 d . . . . .
C01L C 0.22718(16) 1.4279(12) 0.6352(2) 0.0457(13) Uani 1 1 d . . . . .
H01L H 0.212888 1.457482 0.665332 0.055 Uiso 1 1 calc R U . . .
C01M C 0.37007(17) 0.0802(11) 0.36376(19) 0.0466(13) Uani 1 1 d . . . . .
H01M H 0.377781 0.189134 0.390550 0.056 Uiso 1 1 calc R U . . .
C01N C 0.38835(17) 2.2988(13) 0.6334(2) 0.0520(14) Uani 1 1 d . . . . .
H01N H 0.380387 2.193593 0.606201 0.062 Uiso 1 1 calc R U . . .
C01O C 0.31599(17) 1.9283(11) 0.6522(2) 0.0445(12) Uani 1 1 d . . . . .
H01O H 0.329190 1.911062 0.620921 0.053 Uiso 1 1 calc R U . . .
C01P C 0.53720(18) 2.2291(12) 0.6378(2) 0.0501(13) Uani 1 1 d . . . . .
H01P H 0.508985 2.209994 0.646328 0.060 Uiso 1 1 calc R U . . .
C01Q C 0.41046(16) 2.6058(11) 0.71378(18) 0.0410(11) Uani 1 1 d . . . . .
C01R C 0.33028(18) 2.1031(11) 0.68454(19) 0.0480(13) Uani 1 1 d . . . . .
H01R H 0.316073 2.112868 0.715245 0.058 Uiso 1 1 calc R U . . .
C01S C 0.42243(19) 2.4660(13) 0.6282(2) 0.0592(16) Uani 1 1 d . . . . .
H01S H 0.437550 2.475283 0.598106 0.071 Uiso 1 1 calc R U . . .
C01T C 0.27963(19) 1.7587(12) 0.6639(2) 0.0507(14) Uani 1 1 d . . . . .
C01U C 0.46305(19) 2.8923(14) 0.7242(2) 0.0616(17) Uani 1 1 d . . . . .
H01B H 0.488300 2.841400 0.742345 0.074 Uiso 1 1 calc R U . . .
H01C H 0.461125 3.083750 0.724405 0.074 Uiso 1 1 calc R U . . .
H003 H 0.564(2) 1.454(16) 0.454(3) 0.08(3) Uiso 1 1 d . . . . .
H004 H 0.1901(18) 0.977(11) 0.527(2) 0.039(15) Uiso 1 1 d . . . . .


_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
O001 C00J 1.230(5) . ?
O002 C00K 1.224(6) . ?
N003 C00F 1.413(6) . ?
N003 C00K 1.369(6) . ?
N003 H003 0.83(8) . ?
N004 C00D 1.413(6) . ?
N004 C00J 1.365(6) . ?
N004 H004 0.81(6) . ?
O005 C00U 1.220(6) . ?
O006 H00A 0.8504 . ?
O006 H00B 0.8499 . ?
O007 C01H 1.372(6) . ?
O007 C01J 1.429(7) . ?
O008 C01Q 1.375(6) . ?
O008 C01U 1.419(7) . ?
O009 C00Z 1.374(6) . ?
O009 C01J 1.419(7) . ?
N00A C00I 1.368(6) . ?
N00A C012 1.310(6) . ?
N00B C00Y 1.372(6) . ?
N00B C01E 1.315(6) . ?
O00C H00C 0.8500 . ?
O00C H00D 0.8496 . ?
C00D C00T 1.397(7) . ?
C00D C013 1.377(6) . ?
C00E H00E 0.9300 . ?
C00E C00F 1.396(7) . ?
C00E C00H 1.373(7) . ?
C00F C00V 1.393(7) . ?
O00G C01K 1.376(6) . ?
O00G C01U 1.430(7) . ?
C00H H00H 0.9300 . ?
C00H C00L 1.392(7) . ?
C00I C00M 1.415(7) . ?
C00I C010 1.412(7) . ?
C00J C00S 1.491(6) . ?
C00K C018 1.495(7) . ?
C00L C00U 1.498(7) . ?
C00L C01C 1.384(7) . ?
C00M H00M 0.9300 . ?
C00M C00W 1.359(8) . ?
C00N C00P 1.457(7) . ?
C00N C015 1.404(7) . ?
C00N C01M 1.408(7) . ?
O00O C01T 1.214(7) . ?
C00P H00P 0.9300 . ?
C00P C014 1.305(7) . ?
C00Q C00Y 1.415(7) . ?
C00Q C01D 1.402(7) . ?
C00Q C01P 1.409(7) . ?
C00R H00R 0.9300 . ?
C00R C00S 1.372(7) . ?
C00R C010 1.406(7) . ?
C00S C012 1.414(6) . ?
C00T H00T 0.9300 . ?
C00T C01L 1.381(7) . ?
C00U C014 1.470(7) . ?
C00V H00V 0.9300 . ?
C00V C01C 1.388(7) . ?
C00W H00W 0.9300 . ?
C00W C00X 1.396(8) . ?
C00X H00X 0.9300 . ?
C00X C01F 1.361(8) . ?
C00Y C017 1.409(7) . ?
C00Z C01B 1.364(8) . ?
C00Z C01H 1.381(7) . ?
C010 C01F 1.404(7) . ?
C011 H011 0.9300 . ?
C011 C013 1.382(7) . ?
C011 C016 1.389(7) . ?
C012 H012 0.9300 . ?
C013 H013 0.9300 . ?
C014 H014 0.9300 . ?
C015 H015 0.9300 . ?
C015 C01H 1.361(7) . ?
C016 C01L 1.392(7) . ?
C016 C01T 1.491(7) . ?
C017 H017 0.9300 . ?
C017 C019 1.362(8) . ?
C018 C01D 1.355(7) . ?
C018 C01E 1.412(6) . ?
C019 H019 0.9300 . ?
C019 C01I 1.418(9) . ?
C01A H01A 0.9300 . ?
C01A C01G 1.409(7) . ?
C01A C01Q 1.343(7) . ?
C01B H01D 0.9300 . ?
C01B C01M 1.383(8) . ?
C01C H01E 0.9300 . ?
C01D H01G 0.9300 . ?
C01E H01H 0.9300 . ?
C01F H01F 0.9300 . ?
C01G C01N 1.397(7) . ?
C01G C01R 1.452(7) . ?
C01I H01I 0.9300 . ?
C01I C01P 1.364(8) . ?
C01J H01J 0.9700 . ?
C01J H01K 0.9700 . ?
C01K C01Q 1.381(7) . ?
C01K C01S 1.367(8) . ?
C01L H01L 0.9300 . ?
C01M H01M 0.9300 . ?
C01N H01N 0.9300 . ?
C01N C01S 1.381(8) . ?
C01O H01O 0.9300 . ?
C01O C01R 1.312(7) . ?
C01O C01T 1.473(7) . ?
C01P H01P 0.9300 . ?
C01R H01R 0.9300 . ?
C01S H01S 0.9300 . ?
C01U H01B 0.9700 . ?
C01U H01C 0.9700 . ?

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
C00F N003 H003 107(6) . . ?
C00K N003 C00F 127.1(4) . . ?
C00K N003 H003 124(6) . . ?
C00D N004 H004 117(4) . . ?
C00J N004 C00D 127.2(4) . . ?
C00J N004 H004 115(4) . . ?
H00A O006 H00B 104.5 . . ?
C01H O007 C01J 105.7(4) . . ?
C01Q O008 C01U 105.9(4) . . ?
C00Z O009 C01J 106.2(4) . . ?
C012 N00A C00I 117.5(4) . . ?
C01E N00B C00Y 117.7(4) . . ?
H00C O00C H00D 104.5 . . ?
C00T C00D N004 117.2(4) . . ?
C013 C00D N004 123.4(4) . . ?
C013 C00D C00T 119.4(4) . . ?
C00F C00E H00E 120.0 . . ?
C00H C00E H00E 120.0 . . ?
C00H C00E C00F 120.1(4) . . ?
C00E C00F N003 116.8(4) . . ?
C00V C00F N003 124.1(4) . . ?
C00V C00F C00E 119.0(4) . . ?
C01K O00G C01U 105.2(4) . . ?
C00E C00H H00H 119.1 . . ?
C00E C00H C00L 121.8(5) . . ?
C00L C00H H00H 119.1 . . ?
N00A C00I C00M 118.7(4) . . ?
N00A C00I C010 122.7(4) . . ?
C010 C00I C00M 118.6(5) . . ?
O001 C00J N004 122.4(4) . . ?
O001 C00J C00S 120.6(4) . . ?
N004 C00J C00S 117.0(4) . . ?
O002 C00K N003 122.3(4) . . ?
O002 C00K C018 120.7(4) . . ?
N003 C00K C018 117.1(4) . . ?
C00H C00L C00U 118.7(4) . . ?
C01C C00L C00H 117.6(4) . . ?
C01C C00L C00U 123.7(4) . . ?
C00I C00M H00M 119.7 . . ?
C00W C00M C00I 120.6(5) . . ?
C00W C00M H00M 119.7 . . ?
C015 C00N C00P 120.2(5) . . ?
C015 C00N C01M 118.3(5) . . ?
C01M C00N C00P 121.5(4) . . ?
C00N C00P H00P 115.4 . . ?
C014 C00P C00N 129.2(5) . . ?
C014 C00P H00P 115.4 . . ?
C01D C00Q C00Y 117.3(4) . . ?
C01D C00Q C01P 124.2(4) . . ?
C01P C00Q C00Y 118.5(5) . . ?
C00S C00R H00R 119.8 . . ?
C00S C00R C010 120.5(4) . . ?
C010 C00R H00R 119.8 . . ?
C00R C00S C00J 118.6(4) . . ?
C00R C00S C012 117.5(4) . . ?
C012 C00S C00J 123.8(4) . . ?
C00D C00T H00T 120.1 . . ?
C01L C00T C00D 119.8(5) . . ?
C01L C00T H00T 120.1 . . ?
O005 C00U C00L 119.5(4) . . ?
O005 C00U C014 120.7(5) . . ?
C014 C00U C00L 119.8(4) . . ?
C00F C00V H00V 120.1 . . ?
C01C C00V C00F 119.8(4) . . ?
C01C C00V H00V 120.1 . . ?
C00M C00W H00W 119.7 . . ?
C00M C00W C00X 120.6(5) . . ?
C00X C00W H00W 119.7 . . ?
C00W C00X H00X 119.9 . . ?
C01F C00X C00W 120.1(5) . . ?
C01F C00X H00X 119.9 . . ?
N00B C00Y C00Q 121.7(4) . . ?
N00B C00Y C017 118.7(4) . . ?
C017 C00Y C00Q 119.6(4) . . ?
O009 C00Z C01H 109.6(5) . . ?
C01B C00Z O009 127.7(5) . . ?
C01B C00Z C01H 122.7(5) . . ?
C00R C010 C00I 117.1(4) . . ?
C01F C010 C00I 119.1(4) . . ?
C01F C010 C00R 123.8(4) . . ?
C013 C011 H011 119.3 . . ?
C013 C011 C016 121.3(4) . . ?
C016 C011 H011 119.3 . . ?
N00A C012 C00S 124.6(4) . . ?
N00A C012 H012 117.7 . . ?
C00S C012 H012 117.7 . . ?
C00D C013 C011 120.3(4) . . ?
C00D C013 H013 119.8 . . ?
C011 C013 H013 119.8 . . ?
C00P C014 C00U 121.7(5) . . ?
C00P C014 H014 119.2 . . ?
C00U C014 H014 119.2 . . ?
C00N C015 H015 120.5 . . ?
C01H C015 C00N 118.9(5) . . ?
C01H C015 H015 120.5 . . ?
C011 C016 C01L 117.8(4) . . ?
C011 C016 C01T 123.4(4) . . ?
C01L C016 C01T 118.7(4) . . ?
C00Y C017 H017 119.6 . . ?
C019 C017 C00Y 120.8(5) . . ?
C019 C017 H017 119.6 . . ?
C01D C018 C00K 118.3(4) . . ?
C01D C018 C01E 116.9(4) . . ?
C01E C018 C00K 124.7(4) . . ?
C017 C019 H019 120.1 . . ?
C017 C019 C01I 119.8(5) . . ?
C01I C019 H019 120.1 . . ?
C01G C01A H01A 120.9 . . ?
C01Q C01A H01A 120.9 . . ?
C01Q C01A C01G 118.1(5) . . ?
C00Z C01B H01D 121.7 . . ?
C00Z C01B C01M 116.6(5) . . ?
C01M C01B H01D 121.7 . . ?
C00L C01C C00V 121.7(4) . . ?
C00L C01C H01E 119.2 . . ?
C00V C01C H01E 119.2 . . ?
C00Q C01D H01G 119.3 . . ?
C018 C01D C00Q 121.5(4) . . ?
C018 C01D H01G 119.3 . . ?
N00B C01E C018 124.9(5) . . ?
N00B C01E H01H 117.6 . . ?
C018 C01E H01H 117.6 . . ?
C00X C01F C010 120.9(5) . . ?
C00X C01F H01F 119.5 . . ?
C010 C01F H01F 119.5 . . ?
C01A C01G C01R 118.9(5) . . ?
C01N C01G C01A 119.2(5) . . ?
C01N C01G C01R 122.0(5) . . ?
O007 C01H C00Z 110.1(4) . . ?
C015 C01H O007 129.0(4) . . ?
C015 C01H C00Z 121.0(5) . . ?
C019 C01I H01I 119.9 . . ?
C01P C01I C019 120.3(5) . . ?
C01P C01I H01I 119.9 . . ?
O007 C01J H01J 110.0 . . ?
O007 C01J H01K 110.0 . . ?
O009 C01J O007 108.5(4) . . ?
O009 C01J H01J 110.0 . . ?
O009 C01J H01K 110.0 . . ?
H01J C01J H01K 108.4 . . ?
O00G C01K C01Q 110.2(4) . . ?
C01S C01K O00G 128.0(5) . . ?
C01S C01K C01Q 121.8(5) . . ?
C00T C01L C016 121.3(5) . . ?
C00T C01L H01L 119.3 . . ?
C016 C01L H01L 119.3 . . ?
C00N C01M H01M 118.7 . . ?
C01B C01M C00N 122.5(5) . . ?
C01B C01M H01M 118.7 . . ?
C01G C01N H01N 119.1 . . ?
C01S C01N C01G 121.8(5) . . ?
C01S C01N H01N 119.1 . . ?
C01R C01O H01O 119.1 . . ?
C01R C01O C01T 121.8(5) . . ?
C01T C01O H01O 119.1 . . ?
C00Q C01P H01P 119.5 . . ?
C01I C01P C00Q 121.1(5) . . ?
C01I C01P H01P 119.5 . . ?
O008 C01Q C01K 109.6(4) . . ?
C01A C01Q O008 128.3(5) . . ?
C01A C01Q C01K 122.0(5) . . ?
C01G C01R H01R 115.9 . . ?
C01O C01R C01G 128.2(5) . . ?
C01O C01R H01R 115.9 . . ?
C01K C01S C01N 117.1(5) . . ?
C01K C01S H01S 121.5 . . ?
C01N C01S H01S 121.5 . . ?
O00O C01T C016 119.9(5) . . ?
O00O C01T C01O 120.4(5) . . ?
C01O C01T C016 119.6(5) . . ?
O008 C01U O00G 108.8(4) . . ?
O008 C01U H01B 109.9 . . ?
O008 C01U H01C 109.9 . . ?
O00G C01U H01B 109.9 . . ?
O00G C01U H01C 109.9 . . ?
H01B C01U H01C 108.3 . . ?

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
O001 C00J C00S C00R 11.9(7) . . . . ?
O001 C00J C00S C012 -165.9(5) . . . . ?
O002 C00K C018 C01D -4.7(7) . . . . ?
O002 C00K C018 C01E 175.7(5) . . . . ?
N003 C00F C00V C01C -177.6(4) . . . . ?
N003 C00K C018 C01D 176.3(4) . . . . ?
N003 C00K C018 C01E -3.3(7) . . . . ?
N004 C00D C00T C01L -177.7(5) . . . . ?
N004 C00D C013 C011 177.4(5) . . . . ?
N004 C00J C00S C00R -168.2(4) . . . . ?
N004 C00J C00S C012 14.0(7) . . . . ?
O005 C00U C014 C00P -0.7(8) . . . . ?
O009 C00Z C01B C01M -179.0(6) . . . . ?
O009 C00Z C01H O007 -1.4(6) . . . . ?
O009 C00Z C01H C015 179.1(5) . . . . ?
N00A C00I C00M C00W -179.9(5) . . . . ?
N00A C00I C010 C00R -2.0(7) . . . . ?
N00A C00I C010 C01F 178.7(5) . . . . ?
N00B C00Y C017 C019 -179.4(5) . . . . ?
C00D N004 C00J O001 -1.4(8) . . . . ?
C00D N004 C00J C00S 178.8(4) . . . . ?
C00D C00T C01L C016 -0.6(9) . . . . ?
C00E C00F C00V C01C -1.1(7) . . . . ?
C00E C00H C00L C00U 178.5(4) . . . . ?
C00E C00H C00L C01C -1.9(7) . . . . ?
C00F N003 C00K O002 3.8(8) . . . . ?
C00F N003 C00K C018 -177.3(4) . . . . ?
C00F C00E C00H C00L 0.3(8) . . . . ?
C00F C00V C01C C00L -0.5(7) . . . . ?
O00G C01K C01Q O008 0.6(7) . . . . ?
O00G C01K C01Q C01A 179.6(5) . . . . ?
O00G C01K C01S C01N -179.5(6) . . . . ?
C00H C00E C00F N003 178.0(4) . . . . ?
C00H C00E C00F C00V 1.2(7) . . . . ?
C00H C00L C00U O005 -7.8(7) . . . . ?
C00H C00L C00U C014 172.2(5) . . . . ?
C00H C00L C01C C00V 2.0(7) . . . . ?
C00I N00A C012 C00S -1.6(8) . . . . ?
C00I C00M C00W C00X 0.7(9) . . . . ?
C00I C010 C01F C00X 1.9(7) . . . . ?
C00J N004 C00D C00T -157.1(5) . . . . ?
C00J N004 C00D C013 24.6(7) . . . . ?
C00J C00S C012 N00A 178.2(5) . . . . ?
C00K N003 C00F C00E 160.2(4) . . . . ?
C00K N003 C00F C00V -23.2(7) . . . . ?
C00K C018 C01D C00Q -179.9(4) . . . . ?
C00K C018 C01E N00B 179.8(5) . . . . ?
C00L C00U C014 C00P 179.3(4) . . . . ?
C00M C00I C010 C00R 177.7(5) . . . . ?
C00M C00I C010 C01F -1.6(7) . . . . ?
C00M C00W C00X C01F -0.5(9) . . . . ?
C00N C00P C014 C00U -179.8(5) . . . . ?
C00N C015 C01H O007 -178.9(5) . . . . ?
C00N C015 C01H C00Z 0.5(7) . . . . ?
C00P C00N C015 C01H -179.5(4) . . . . ?
C00P C00N C01M C01B 179.8(5) . . . . ?
C00Q C00Y C017 C019 0.9(7) . . . . ?
C00R C00S C012 N00A 0.3(7) . . . . ?
C00R C010 C01F C00X -177.3(5) . . . . ?
C00S C00R C010 C00I 0.7(7) . . . . ?
C00S C00R C010 C01F 179.9(4) . . . . ?
C00T C00D C013 C011 -0.8(7) . . . . ?
C00U C00L C01C C00V -178.4(4) . . . . ?
C00W C00X C01F C010 -0.8(8) . . . . ?
C00Y N00B C01E C018 0.1(7) . . . . ?
C00Y C00Q C01D C018 0.0(7) . . . . ?
C00Y C00Q C01P C01I -1.6(8) . . . . ?
C00Y C017 C019 C01I -1.4(8) . . . . ?
C00Z O009 C01J O007 0.1(6) . . . . ?
C00Z C01B C01M C00N -1.1(9) . . . . ?
C010 C00I C00M C00W 0.4(8) . . . . ?
C010 C00R C00S C00J -177.8(4) . . . . ?
C010 C00R C00S C012 0.2(7) . . . . ?
C011 C016 C01L C00T 0.8(8) . . . . ?
C011 C016 C01T O00O -173.9(6) . . . . ?
C011 C016 C01T C01O 6.5(8) . . . . ?
C012 N00A C00I C00M -177.2(5) . . . . ?
C012 N00A C00I C010 2.5(7) . . . . ?
C013 C00D C00T C01L 0.6(8) . . . . ?
C013 C011 C016 C01L -1.0(7) . . . . ?
C013 C011 C016 C01T 178.3(5) . . . . ?
C015 C00N C00P C014 179.2(5) . . . . ?
C015 C00N C01M C01B 0.4(8) . . . . ?
C016 C011 C013 C00D 1.0(8) . . . . ?
C017 C019 C01I C01P 0.4(9) . . . . ?
C019 C01I C01P C00Q 1.1(9) . . . . ?
C01A C01G C01N C01S 0.7(9) . . . . ?
C01A C01G C01R C01O -176.1(6) . . . . ?
C01B C00Z C01H O007 178.2(5) . . . . ?
C01B C00Z C01H C015 -1.3(8) . . . . ?
C01C C00L C00U O005 172.5(5) . . . . ?
C01C C00L C00U C014 -7.5(7) . . . . ?
C01D C00Q C00Y N00B 0.5(7) . . . . ?
C01D C00Q C00Y C017 -179.9(4) . . . . ?
C01D C00Q C01P C01I 178.9(5) . . . . ?
C01D C018 C01E N00B 0.3(7) . . . . ?
C01E N00B C00Y C00Q -0.5(7) . . . . ?
C01E N00B C00Y C017 179.8(4) . . . . ?
C01E C018 C01D C00Q -0.3(7) . . . . ?
C01G C01A C01Q O008 179.1(5) . . . . ?
C01G C01A C01Q C01K 0.2(9) . . . . ?
C01G C01N C01S C01K -0.1(10) . . . . ?
C01H O007 C01J O009 -0.9(6) . . . . ?
C01H C00Z C01B C01M 1.5(9) . . . . ?
C01J O007 C01H C00Z 1.4(6) . . . . ?
C01J O007 C01H C015 -179.1(5) . . . . ?
C01J O009 C00Z C01B -178.8(6) . . . . ?
C01J O009 C00Z C01H 0.7(6) . . . . ?
C01K O00G C01U O008 -5.2(7) . . . . ?
C01L C016 C01T O00O 5.5(9) . . . . ?
C01L C016 C01T C01O -174.1(5) . . . . ?
C01M C00N C00P C014 -0.2(8) . . . . ?
C01M C00N C015 C01H -0.1(7) . . . . ?
C01N C01G C01R C01O 3.1(10) . . . . ?
C01P C00Q C00Y N00B -179.1(5) . . . . ?
C01P C00Q C00Y C017 0.5(7) . . . . ?
C01P C00Q C01D C018 179.5(5) . . . . ?
C01Q O008 C01U O00G 5.6(7) . . . . ?
C01Q C01A C01G C01N -0.8(8) . . . . ?
C01Q C01A C01G C01R 178.4(5) . . . . ?
C01Q C01K C01S C01N -0.5(10) . . . . ?
C01R C01G C01N C01S -178.5(6) . . . . ?
C01R C01O C01T O00O -1.4(10) . . . . ?
C01R C01O C01T C016 178.2(5) . . . . ?
C01S C01K C01Q O008 -178.6(6) . . . . ?
C01S C01K C01Q C01A 0.4(10) . . . . ?
C01T C016 C01L C00T -178.6(5) . . . . ?
C01T C01O C01R C01G -179.9(6) . . . . ?
C01U O008 C01Q C01A 177.2(6) . . . . ?
C01U O008 C01Q C01K -3.8(6) . . . . ?
C01U O00G C01K C01Q 2.9(7) . . . . ?
C01U O00G C01K C01S -178.0(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
