# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_syc211002
_database_code_depnum_ccdc_archive 'CCDC 2241066'
loop_
_audit_author_name
_audit_author_address
'Yanchao Song'
;Fujian Normal University
China
;
_audit_update_record             
;
2023-02-10 deposited with the CCDC.	2023-06-29 downloaded from the CCDC.
;
_audit_creation_date             2023-02-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        HOF-FJU-56
_chemical_formula_moiety         'C36 H23 N6 O3, C H4 O'
_chemical_formula_sum            'C37 H27 N6 O4'
_chemical_formula_weight         619.64
_chemical_absolute_configuration unk
_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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   4.8338(5)
_cell_length_b                   12.1052(8)
_cell_length_c                   13.0176(11)
_cell_angle_alpha                101.200(7)
_cell_angle_beta                 90.866(7)
_cell_angle_gamma                97.392(7)
_cell_volume                     740.37(11)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2742
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.0180
_cell_measurement_theta_min      3.7060
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.756
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77030
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             323
_exptl_crystal_preparation       ?
_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  0.0529
_diffrn_reflns_av_unetI/netI     0.0619
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7987
_diffrn_reflns_point_group_measured_fraction_full 0.767
_diffrn_reflns_point_group_measured_fraction_max 0.735
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.007
_diffrn_reflns_theta_min         3.464
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5148
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00 -16.00   1.00    2.07    --  -40.32 -38.00-150.00   99
  2  ω    -92.00  -2.00   1.00    2.07    --  -40.32 125.00  90.00   90
  3  ω   -112.00 -12.00   1.00    2.07    --  -40.32 -57.00 -30.00  100
  4  ω      1.00  81.00   1.00    2.07    --   40.32 -99.00  90.00   80
  5  ω     16.00 115.00   1.00    2.07    --   40.32  38.00 -30.00   99
  6  ω     31.00 132.00   1.00   13.50    --  103.24 -61.00 120.00  101
  7  ω     94.00 176.00   1.00   13.50    --  103.24 125.00-150.00   82
  8  ω     77.00 176.00   1.00   13.50    --  103.24  45.00 -30.00   99
  9  ω     30.00 117.00   1.00   13.50    --  103.24-125.00 -90.00   87
 10  ω     77.00 176.00   1.00   13.50    --  103.24  45.00   0.00   99
 11  ω     27.00 136.00   1.00   13.50    --  103.24 -77.00 -90.00  109
 12  ω     77.00 176.00   1.00   13.50    --  103.24  45.00 -90.00   99
 13  ω     30.00 117.00   1.00   13.50    --  103.24-125.00   0.00   87
 14  ω     30.00 117.00   1.00   13.50    --  103.24-125.00 150.00   87
 15  ω     71.00 178.00   1.00   13.50    --  103.24  77.00  30.00  107
 16  ω    -65.00  34.00   1.00    2.07    --  -40.32  38.00 -30.00   99
 17  ω   -112.00 -12.00   1.00    2.07    --  -40.32 -57.00  30.00  100
 18  ω   -112.00 -12.00   1.00    2.07    --  -40.32 -57.00 120.00  100
 19  ω      8.00 116.00   1.00    2.07    --   40.32  77.00 150.00  108
 20  ω     51.00 118.00   1.00   13.50    --  103.24  15.00-180.00   67
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0074429000
_diffrn_orient_matrix_UB_12      0.1279567000
_diffrn_orient_matrix_UB_13      0.0061243000
_diffrn_orient_matrix_UB_21      0.2310880000
_diffrn_orient_matrix_UB_22      0.0276739000
_diffrn_orient_matrix_UB_23      0.0874606000
_diffrn_orient_matrix_UB_31      0.2236097000
_diffrn_orient_matrix_UB_32      0.0009234000
_diffrn_orient_matrix_UB_33      -0.0830211000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.522
_reflns_Friedel_fraction_full    0.535
_reflns_Friedel_fraction_max     0.504
_reflns_number_gt                3577
_reflns_number_total             4306
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.554
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details 
;
 Flack x determined using 974 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.3(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         4306
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0823
_refine_ls_R_factor_gt           0.0695
_refine_ls_restrained_S_all      1.085
_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)+(0.1046P)²+0.2913P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1776
_refine_ls_wR_factor_ref         0.1919
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 N006(H006), N007(H007), C00E(H00E), C00F(H00F), C00G(H00G), C00J(H00J),
 C00N(H00N), C00P(H00P), C00Q(H00Q), C00S(H00S), C00U(H00U), C00V(H00V),
 C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010), C012(H012), C013(H013),
 C015(H015), C016(H016), C018(H018), C01A(H01A), C01B(H01B)
1.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C)
1.c Idealised tetrahedral OH refined as rotating group:
 O20(H20)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.8607(10) 0.4230(4) 0.6854(3) 0.0437(11) Uani 1 1 d . . . . .
O002 O 0.1180(11) 0.8156(4) 0.6613(4) 0.0486(12) Uani 1 1 d . . . . .
O003 O 0.0199(11) 0.4176(3) 0.3070(4) 0.0480(12) Uani 1 1 d . . . . .
N004 N 0.1422(10) 0.5966(4) 0.2743(4) 0.0336(10) Uani 1 1 d . . . . .
O20 O 1.4642(11) -0.1875(4) 0.3328(5) 0.0554(13) Uani 1 1 d . . . . .
H20 H 1.465191 -0.150105 0.394396 0.083 Uiso 1 1 calc R U . . .
N006 N 0.8920(11) 0.3430(4) 0.5129(4) 0.0355(11) Uani 1 1 d . . . . .
H006 H 0.839353 0.348233 0.449162 0.043 Uiso 1 1 calc R U . . .
N007 N 0.4092(10) 0.7813(4) 0.7865(4) 0.0352(11) Uani 1 1 d . . . . .
H007 H 0.530146 0.736484 0.798770 0.042 Uiso 1 1 calc R U . . .
N008 N -0.4161(11) 0.5879(4) -0.1066(4) 0.0364(11) Uani 1 1 d . . . . .
C009 C 0.8030(12) 0.4189(5) 0.5924(4) 0.0302(11) Uani 1 1 d . . . . .
C00A C -0.2807(12) 0.5828(5) -0.0157(4) 0.0307(12) Uani 1 1 d . . . . .
C00B C -0.0025(12) 0.5846(5) 0.1768(4) 0.0325(12) Uani 1 1 d . . . . .
N00C N 1.5127(13) -0.0170(5) 0.5034(5) 0.0504(15) Uani 1 1 d . . . . .
C00D C 1.0586(12) 0.2566(5) 0.5197(4) 0.0325(12) Uani 1 1 d . . . . .
C00E C 1.1969(13) 0.2468(5) 0.6088(5) 0.0347(13) Uani 1 1 d . . . . .
H00E H 1.187776 0.300332 0.672126 0.042 Uiso 1 1 calc R U . . .
C00F C -0.2295(12) 0.5032(5) 0.1423(4) 0.0319(11) Uani 1 1 d . . . . .
H00F H -0.290914 0.449009 0.183839 0.038 Uiso 1 1 calc R U . . .
C00G C 0.4822(12) 0.4759(4) 0.4613(4) 0.0286(11) Uani 1 1 d . . . . .
H00G H 0.508123 0.409767 0.411622 0.034 Uiso 1 1 calc R U . . .
C00H C 0.3817(12) 0.6636(5) 0.6104(4) 0.0298(11) Uani 1 1 d . . . . .
C00I C 0.6184(12) 0.4976(5) 0.5578(4) 0.0299(11) Uani 1 1 d . . . . .
C00J C -0.6024(13) 0.4195(5) 0.0072(5) 0.0361(13) Uani 1 1 d . . . . .
H00J H -0.667396 0.362298 0.045070 0.043 Uiso 1 1 calc R U . . .
C00K C -0.3696(12) 0.5001(5) 0.0465(4) 0.0302(11) Uani 1 1 d . . . . .
C00L C 1.3666(14) 0.0754(5) 0.5123(6) 0.0418(15) Uani 1 1 d . . . . .
C00M C 0.1469(13) 0.5163(5) 0.3324(4) 0.0331(12) Uani 1 1 d . . . . .
C00N C 0.2586(12) 0.6439(5) 0.5105(4) 0.0299(12) Uani 1 1 d . . . . .
H00N H 0.140715 0.695087 0.492922 0.036 Uiso 1 1 calc R U . . .
C00O C 0.3064(12) 0.5496(5) 0.4354(4) 0.0314(12) Uani 1 1 d . . . . .
C00P C 0.0860(12) 0.6645(5) 0.1136(4) 0.0335(12) Uani 1 1 d . . . . .
H00P H 0.243341 0.719948 0.136540 0.040 Uiso 1 1 calc R U . . .
C00Q C -0.6339(14) 0.5102(6) -0.1394(5) 0.0399(14) Uani 1 1 d . . . . .
H00Q H -0.728338 0.512739 -0.203307 0.048 Uiso 1 1 calc R U . . .
C00R C 0.2913(12) 0.7609(5) 0.6885(4) 0.0328(12) Uani 1 1 d . . . . .
C00S C 0.5681(11) 0.5926(5) 0.6337(4) 0.0293(11) Uani 1 1 d . . . . .
H00S H 0.661837 0.608114 0.700595 0.035 Uiso 1 1 calc R U . . .
C00T C 0.3562(13) 0.8683(5) 0.8716(4) 0.0360(13) Uani 1 1 d . . . . .
C00U C -0.7347(14) 0.4235(5) -0.0851(5) 0.0379(13) Uani 1 1 d . . . . .
H00U H -0.891131 0.369193 -0.112307 0.045 Uiso 1 1 calc R U . . .
C00V C -0.0463(12) 0.6638(5) 0.0222(4) 0.0339(12) Uani 1 1 d . . . . .
H00V H 0.018710 0.718904 -0.017905 0.041 Uiso 1 1 calc R U . . .
C00W C 1.3553(13) 0.1549(5) 0.6053(5) 0.0377(13) Uani 1 1 d . . . . .
C00X C 1.2306(17) 0.0908(6) 0.4197(6) 0.0522(19) Uani 1 1 d . . . . .
H00X H 1.246672 0.040588 0.354827 0.063 Uiso 1 1 calc R U . . .
C00Y C 1.0761(16) 0.1786(6) 0.4247(5) 0.0496(17) Uani 1 1 d . . . . .
H00Y H 0.978997 0.187336 0.363415 0.059 Uiso 1 1 calc R U . . .
C00Z C 1.6495(17) -0.0271(7) 0.5878(7) 0.059(2) Uani 1 1 d . . . . .
H00Z H 1.751901 -0.089706 0.583345 0.071 Uiso 1 1 calc R U . . .
C010 C 1.5073(19) 0.1386(8) 0.6922(6) 0.061(2) Uani 1 1 d . . . . .
H010 H 1.508892 0.190308 0.757309 0.074 Uiso 1 1 calc R U . . .
C011 C 0.272(2) 1.0302(7) 1.0494(6) 0.065(2) Uani 1 1 d . . . . .
C012 C 0.4824(19) 0.8677(7) 0.9675(6) 0.059(2) Uani 1 1 d . . . . .
H012 H 0.601227 0.812166 0.972678 0.070 Uiso 1 1 calc R U . . .
C013 C 0.1871(18) 0.9495(7) 0.8662(6) 0.061(2) Uani 1 1 d . . . . .
H013 H 0.099631 0.951525 0.800838 0.073 Uiso 1 1 calc R U . . .
C014 C 0.1403(17) 1.0300(7) 0.9556(7) 0.059(2) Uani 1 1 d . . . . .
C015 C 1.655(2) 0.0473(9) 0.6829(7) 0.073(3) Uani 1 1 d . . . . .
H015 H 1.759036 0.035619 0.741372 0.088 Uiso 1 1 calc R U . . .
C016 C 0.439(3) 0.9465(8) 1.0560(6) 0.088(4) Uani 1 1 d . . . . .
H016 H 0.523281 0.943293 1.121490 0.105 Uiso 1 1 calc R U . . .
N017 N 0.242(3) 1.1079(8) 1.1396(7) 0.113(4) Uani 1 1 d . . . . .
C018 C 0.068(3) 1.1801(7) 1.1342(8) 0.096(4) Uani 1 1 d . . . . .
H018 H 0.037261 1.231500 1.196755 0.115 Uiso 1 1 calc R U . . .
C4 C 1.727(2) -0.1686(12) 0.2926(13) 0.124(6) Uani 1 1 d . . . . .
H4A H 1.717461 -0.200255 0.217150 0.185 Uiso 1 1 calc R U . . .
H4B H 1.859237 -0.205618 0.327654 0.185 Uiso 1 1 calc R U . . .
H4C H 1.790197 -0.086762 0.304512 0.185 Uiso 1 1 calc R U . . .
C01A C -0.075(2) 1.1873(9) 1.0439(9) 0.085(3) Uani 1 1 d . . . . .
H01A H -0.198913 1.242275 1.043908 0.102 Uiso 1 1 calc R U . . .
C01B C -0.033(3) 1.1125(10) 0.9544(10) 0.100(4) Uani 1 1 d . . . . .
H01B H -0.123508 1.117080 0.890369 0.119 Uiso 1 1 calc R 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
O001 C009 1.228(7) . ?
O002 C00R 1.221(7) . ?
O003 C00M 1.251(7) . ?
N004 C00B 1.413(7) . ?
N004 C00M 1.346(7) . ?
O20 H20 0.8400 . ?
O20 C4 1.391(12) . ?
N006 H006 0.8800 . ?
N006 C009 1.359(7) . ?
N006 C00D 1.414(7) . ?
N007 H007 0.8800 . ?
N007 C00R 1.353(7) . ?
N007 C00T 1.423(7) . ?
N008 C00A 1.359(7) . ?
N008 C00Q 1.323(9) . ?
C009 C00I 1.510(7) . ?
C00A C00K 1.434(7) . ?
C00A C00V 1.413(8) . ?
C00B C00F 1.383(8) . ?
C00B C00P 1.417(8) . ?
N00C C00L 1.386(8) . ?
N00C C00Z 1.307(11) . ?
C00D C00E 1.363(8) . ?
C00D C00Y 1.413(8) . ?
C00E H00E 0.9500 . ?
C00E C00W 1.424(8) . ?
C00F H00F 0.9500 . ?
C00F C00K 1.403(7) . ?
C00G H00G 0.9500 . ?
C00G C00I 1.372(7) . ?
C00G C00O 1.391(7) . ?
C00H C00N 1.386(7) . ?
C00H C00R 1.514(7) . ?
C00H C00S 1.390(7) . ?
C00I C00S 1.413(7) . ?
C00J H00J 0.9500 . ?
C00J C00K 1.410(9) . ?
C00J C00U 1.364(8) . ?
C00L C00W 1.400(9) . ?
C00L C00X 1.419(9) . ?
C00M C00O 1.495(7) . ?
C00N H00N 0.9500 . ?
C00N C00O 1.398(7) . ?
C00P H00P 0.9500 . ?
C00P C00V 1.340(8) . ?
C00Q H00Q 0.9500 . ?
C00Q C00U 1.418(9) . ?
C00S H00S 0.9500 . ?
C00T C012 1.383(9) . ?
C00T C013 1.368(9) . ?
C00U H00U 0.9500 . ?
C00V H00V 0.9500 . ?
C00W C010 1.399(9) . ?
C00X H00X 0.9500 . ?
C00X C00Y 1.368(9) . ?
C00Y H00Y 0.9500 . ?
C00Z H00Z 0.9500 . ?
C00Z C015 1.380(13) . ?
C010 H010 0.9500 . ?
C010 C015 1.378(11) . ?
C011 C014 1.368(12) . ?
C011 C016 1.387(14) . ?
C011 N017 1.378(10) . ?
C012 H012 0.9500 . ?
C012 C016 1.383(10) . ?
C013 H013 0.9500 . ?
C013 C014 1.408(9) . ?
C014 C01B 1.385(13) . ?
C015 H015 0.9500 . ?
C016 H016 0.9500 . ?
N017 C018 1.298(17) . ?
C018 H018 0.9500 . ?
C018 C01A 1.378(16) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C01A H01A 0.9500 . ?
C01A C01B 1.365(14) . ?
C01B H01B 0.9500 . ?

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
C00M N004 C00B 126.5(5) . . ?
C4 O20 H20 109.5 . . ?
C009 N006 H006 116.0 . . ?
C009 N006 C00D 128.1(5) . . ?
C00D N006 H006 116.0 . . ?
C00R N007 H007 116.9 . . ?
C00R N007 C00T 126.2(5) . . ?
C00T N007 H007 116.9 . . ?
C00Q N008 C00A 117.5(5) . . ?
O001 C009 N006 123.7(5) . . ?
O001 C009 C00I 121.8(5) . . ?
N006 C009 C00I 114.5(4) . . ?
N008 C00A C00K 122.9(5) . . ?
N008 C00A C00V 119.6(5) . . ?
C00V C00A C00K 117.5(5) . . ?
N004 C00B C00P 117.2(5) . . ?
C00F C00B N004 123.9(5) . . ?
C00F C00B C00P 118.9(5) . . ?
C00Z N00C C00L 116.5(7) . . ?
C00E C00D N006 124.5(5) . . ?
C00E C00D C00Y 120.8(5) . . ?
C00Y C00D N006 114.7(5) . . ?
C00D C00E H00E 120.6 . . ?
C00D C00E C00W 118.8(6) . . ?
C00W C00E H00E 120.6 . . ?
C00B C00F H00F 119.8 . . ?
C00B C00F C00K 120.4(5) . . ?
C00K C00F H00F 119.8 . . ?
C00I C00G H00G 119.6 . . ?
C00I C00G C00O 120.8(5) . . ?
C00O C00G H00G 119.6 . . ?
C00N C00H C00R 116.0(5) . . ?
C00N C00H C00S 119.4(5) . . ?
C00S C00H C00R 124.6(5) . . ?
C00G C00I C009 123.5(5) . . ?
C00G C00I C00S 119.5(5) . . ?
C00S C00I C009 116.8(4) . . ?
C00K C00J H00J 119.9 . . ?
C00U C00J H00J 119.9 . . ?
C00U C00J C00K 120.1(6) . . ?
C00F C00K C00A 120.1(5) . . ?
C00F C00K C00J 123.1(5) . . ?
C00J C00K C00A 116.8(5) . . ?
N00C C00L C00W 123.8(6) . . ?
N00C C00L C00X 117.0(6) . . ?
C00W C00L C00X 119.2(5) . . ?
O003 C00M N004 124.1(5) . . ?
O003 C00M C00O 118.6(5) . . ?
N004 C00M C00O 117.2(5) . . ?
C00H C00N H00N 119.7 . . ?
C00H C00N C00O 120.6(5) . . ?
C00O C00N H00N 119.7 . . ?
C00G C00O C00M 118.0(5) . . ?
C00G C00O C00N 119.4(5) . . ?
C00N C00O C00M 122.1(5) . . ?
C00B C00P H00P 119.1 . . ?
C00V C00P C00B 121.7(6) . . ?
C00V C00P H00P 119.1 . . ?
N008 C00Q H00Q 118.0 . . ?
N008 C00Q C00U 124.0(5) . . ?
C00U C00Q H00Q 118.0 . . ?
O002 C00R N007 123.7(5) . . ?
O002 C00R C00H 119.5(5) . . ?
N007 C00R C00H 116.8(4) . . ?
C00H C00S C00I 120.1(4) . . ?
C00H C00S H00S 120.0 . . ?
C00I C00S H00S 120.0 . . ?
C012 C00T N007 116.5(5) . . ?
C013 C00T N007 125.3(5) . . ?
C013 C00T C012 118.2(6) . . ?
C00J C00U C00Q 118.6(6) . . ?
C00J C00U H00U 120.7 . . ?
C00Q C00U H00U 120.7 . . ?
C00A C00V H00V 119.3 . . ?
C00P C00V C00A 121.4(5) . . ?
C00P C00V H00V 119.3 . . ?
C00L C00W C00E 120.6(6) . . ?
C010 C00W C00E 123.0(7) . . ?
C010 C00W C00L 116.4(6) . . ?
C00L C00X H00X 120.3 . . ?
C00Y C00X C00L 119.3(6) . . ?
C00Y C00X H00X 120.3 . . ?
C00D C00Y H00Y 119.5 . . ?
C00X C00Y C00D 121.1(6) . . ?
C00X C00Y H00Y 119.5 . . ?
N00C C00Z H00Z 117.9 . . ?
N00C C00Z C015 124.2(7) . . ?
C015 C00Z H00Z 117.9 . . ?
C00W C010 H010 120.2 . . ?
C015 C010 C00W 119.7(8) . . ?
C015 C010 H010 120.2 . . ?
C014 C011 C016 119.1(7) . . ?
C014 C011 N017 123.2(9) . . ?
N017 C011 C016 117.6(8) . . ?
C00T C012 H012 119.4 . . ?
C00T C012 C016 121.2(7) . . ?
C016 C012 H012 119.4 . . ?
C00T C013 H013 119.4 . . ?
C00T C013 C014 121.2(7) . . ?
C014 C013 H013 119.4 . . ?
C011 C014 C013 119.9(7) . . ?
C011 C014 C01B 116.8(8) . . ?
C01B C014 C013 123.3(8) . . ?
C00Z C015 H015 120.3 . . ?
C010 C015 C00Z 119.4(7) . . ?
C010 C015 H015 120.3 . . ?
C011 C016 H016 119.9 . . ?
C012 C016 C011 120.3(8) . . ?
C012 C016 H016 119.9 . . ?
C018 N017 C011 116.9(10) . . ?
N017 C018 H018 117.8 . . ?
N017 C018 C01A 124.5(9) . . ?
C01A C018 H018 117.8 . . ?
O20 C4 H4A 109.5 . . ?
O20 C4 H4B 109.5 . . ?
O20 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C018 C01A H01A 121.2 . . ?
C01B C01A C018 117.6(11) . . ?
C01B C01A H01A 121.2 . . ?
C014 C01B H01B 119.5 . . ?
C01A C01B C014 120.9(11) . . ?
C01A C01B H01B 119.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O001 C009 C00I C00G -160.0(6) . . . . ?
O001 C009 C00I C00S 14.3(8) . . . . ?
O003 C00M C00O C00G 47.4(8) . . . . ?
O003 C00M C00O C00N -124.6(6) . . . . ?
N004 C00B C00F C00K 177.1(5) . . . . ?
N004 C00B C00P C00V -176.7(5) . . . . ?
N004 C00M C00O C00G -134.7(6) . . . . ?
N004 C00M C00O C00N 53.3(8) . . . . ?
N006 C009 C00I C00G 18.6(8) . . . . ?
N006 C009 C00I C00S -167.1(5) . . . . ?
N006 C00D C00E C00W 179.3(6) . . . . ?
N006 C00D C00Y C00X 179.9(7) . . . . ?
N007 C00T C012 C016 -178.2(9) . . . . ?
N007 C00T C013 C014 177.9(7) . . . . ?
N008 C00A C00K C00F -176.6(5) . . . . ?
N008 C00A C00K C00J 2.3(7) . . . . ?
N008 C00A C00V C00P 177.3(5) . . . . ?
N008 C00Q C00U C00J 0.6(10) . . . . ?
C009 N006 C00D C00E -11.1(10) . . . . ?
C009 N006 C00D C00Y 169.4(6) . . . . ?
C009 C00I C00S C00H -174.5(5) . . . . ?
C00A N008 C00Q C00U 0.7(9) . . . . ?
C00B N004 C00M O003 0.0(10) . . . . ?
C00B N004 C00M C00O -177.7(5) . . . . ?
C00B C00F C00K C00A -1.0(8) . . . . ?
C00B C00F C00K C00J -179.8(5) . . . . ?
C00B C00P C00V C00A -0.3(9) . . . . ?
N00C C00L C00W C00E -179.0(6) . . . . ?
N00C C00L C00W C010 1.4(10) . . . . ?
N00C C00L C00X C00Y 177.9(7) . . . . ?
N00C C00Z C015 C010 0.3(15) . . . . ?
C00D N006 C009 O001 0.6(10) . . . . ?
C00D N006 C009 C00I -178.0(6) . . . . ?
C00D C00E C00W C00L -0.6(9) . . . . ?
C00D C00E C00W C010 179.1(7) . . . . ?
C00E C00D C00Y C00X 0.4(11) . . . . ?
C00E C00W C010 C015 179.7(8) . . . . ?
C00F C00B C00P C00V 0.8(8) . . . . ?
C00G C00I C00S C00H 0.0(8) . . . . ?
C00H C00N C00O C00G -0.8(9) . . . . ?
C00H C00N C00O C00M 171.1(6) . . . . ?
C00I C00G C00O C00M -175.2(5) . . . . ?
C00I C00G C00O C00N -3.0(9) . . . . ?
C00K C00A C00V C00P -0.9(8) . . . . ?
C00K C00J C00U C00Q -0.4(9) . . . . ?
C00L N00C C00Z C015 0.3(13) . . . . ?
C00L C00W C010 C015 -0.6(12) . . . . ?
C00L C00X C00Y C00D 2.4(12) . . . . ?
C00M N004 C00B C00F 22.0(9) . . . . ?
C00M N004 C00B C00P -160.7(6) . . . . ?
C00N C00H C00R O002 0.6(9) . . . . ?
C00N C00H C00R N007 180.0(6) . . . . ?
C00N C00H C00S C00I -3.7(8) . . . . ?
C00O C00G C00I C009 177.5(5) . . . . ?
C00O C00G C00I C00S 3.4(8) . . . . ?
C00P C00B C00F C00K -0.1(8) . . . . ?
C00Q N008 C00A C00K -2.2(8) . . . . ?
C00Q N008 C00A C00V 179.8(5) . . . . ?
C00R N007 C00T C012 174.7(7) . . . . ?
C00R N007 C00T C013 -3.6(11) . . . . ?
C00R C00H C00N C00O -173.8(5) . . . . ?
C00R C00H C00S C00I 174.0(5) . . . . ?
C00S C00H C00N C00O 4.1(9) . . . . ?
C00S C00H C00R O002 -177.2(6) . . . . ?
C00S C00H C00R N007 2.2(8) . . . . ?
C00T N007 C00R O002 -1.0(10) . . . . ?
C00T N007 C00R C00H 179.7(5) . . . . ?
C00T C012 C016 C011 -1.8(18) . . . . ?
C00T C013 C014 C011 2.1(14) . . . . ?
C00T C013 C014 C01B -178.8(11) . . . . ?
C00U C00J C00K C00A -1.0(8) . . . . ?
C00U C00J C00K C00F 177.9(6) . . . . ?
C00V C00A C00K C00F 1.5(7) . . . . ?
C00V C00A C00K C00J -179.6(5) . . . . ?
C00W C00L C00X C00Y -4.3(11) . . . . ?
C00W C010 C015 C00Z -0.2(15) . . . . ?
C00X C00L C00W C00E 3.4(10) . . . . ?
C00X C00L C00W C010 -176.3(8) . . . . ?
C00Y C00D C00E C00W -1.3(9) . . . . ?
C00Z N00C C00L C00W -1.2(10) . . . . ?
C00Z N00C C00L C00X 176.5(7) . . . . ?
C011 C014 C01B C01A -2.1(18) . . . . ?
C011 N017 C018 C01A -3(2) . . . . ?
C012 C00T C013 C014 -0.4(13) . . . . ?
C013 C00T C012 C016 0.3(14) . . . . ?
C013 C014 C01B C01A 178.7(11) . . . . ?
C014 C011 C016 C012 3.3(18) . . . . ?
C014 C011 N017 C018 3.4(18) . . . . ?
C016 C011 C014 C013 -3.5(15) . . . . ?
C016 C011 C014 C01B 177.4(12) . . . . ?
C016 C011 N017 C018 -174.7(12) . . . . ?
N017 C011 C014 C013 178.4(11) . . . . ?
N017 C011 C014 C01B -0.7(16) . . . . ?
N017 C011 C016 C012 -178.5(11) . . . . ?
N017 C018 C01A C01B 1(2) . . . . ?
C018 C01A C01B C014 2(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.335
_oxdiff_exptl_absorpt_empirical_full_min 0.385
####################################################################### 
# 
# 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_sycfk0208_auto
_database_code_depnum_ccdc_archive 'CCDC 2245969'
loop_
_audit_author_name
_audit_author_address
'Yanchao Song'
;Fujian Normal University
China
;
_audit_update_record             
;
2023-03-03 deposited with the CCDC.	2023-06-29 downloaded from the CCDC.
;
_audit_creation_date             2023-02-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        HOFFJU57
_chemical_formula_moiety         'C36 H24 N6 O3, 2.5(H2 O), C H4 O'
_chemical_formula_sum            'C37 H33 N6 O6.50'
_chemical_formula_weight         665.69
_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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.9567(6)
_cell_length_b                   12.2826(7)
_cell_length_c                   15.4474(6)
_cell_angle_alpha                72.697(4)
_cell_angle_beta                 86.055(4)
_cell_angle_gamma                88.054(5)
_cell_volume                     1618.48(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4346
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      72.5190
_cell_measurement_theta_min      2.9730
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.786
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76359
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             698
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_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  0.0602
_diffrn_reflns_av_unetI/netI     0.0721
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11502
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.493
_diffrn_reflns_theta_min         3.002
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5148
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -112.00 -35.00   1.00    7.50    --  -40.07 -40.00 -66.00   77
  2  ω    -64.00  31.00   1.00    7.50    --  -40.07  40.00  87.00   95
  3  ω    -33.00  12.00   1.00    7.50    --   40.07 -40.00 -66.00   45
  4  ω     64.00 112.00   1.00    7.50    --   40.07  40.00  87.00   48
  5  ω     61.00 106.00   1.00   22.50    --  103.24 -40.00 -66.00   45
  6  ω     79.00 170.00   1.00   22.50    --  103.24  40.00  87.00   91
  7  ω    -44.00  -2.00   1.00    7.50    --  -40.07 125.00 150.00   42
  8  ω      6.00  66.00   1.00    7.50    --   40.07 -99.00 150.00   60
  9  ω     28.00  96.00   1.00    7.50    --   40.07-125.00 -90.00   68
 10  ω     21.00  48.00   1.00   22.50    --  103.24 -94.00 -90.00   27
 11  ω     21.00 109.00   1.00   22.50    --  103.24 -94.00 -60.00   88
 12  ω     31.00  67.00   1.00   22.50    --  103.24-125.00-150.00   36
 13  ω     79.00 108.00   1.00   22.50    --  103.24 -94.00  60.00   29
 14  ω    132.00 168.00   1.00   22.50    --  103.24 125.00   0.00   36
 15  ω     31.00  58.00   1.00   22.50    --  103.24-125.00-180.00   27
 16  ω     77.00 104.00   1.00   22.50    --  103.24-125.00-180.00   27
 17  ω     27.00 136.00   1.00   22.50    --  103.24 -77.00 -30.00  109
 18  ω     95.00 130.00   1.00   22.50    --  103.24 125.00   0.00   35
 19  ω     56.00 158.00   1.00   22.50    --  103.24  15.00  30.00  102
 20  ω     37.00 107.00   1.00   22.50    --  103.24 -45.00  60.00   70
 21  ω     30.00 117.00   1.00   22.50    --  103.24-125.00-120.00   87
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1324726000
_diffrn_orient_matrix_UB_12      0.0397994000
_diffrn_orient_matrix_UB_13      0.0526774000
_diffrn_orient_matrix_UB_21      0.0952554000
_diffrn_orient_matrix_UB_22      0.0977668000
_diffrn_orient_matrix_UB_23      0.0089358000
_diffrn_orient_matrix_UB_31      -0.0557512000
_diffrn_orient_matrix_UB_32      0.0782272000
_diffrn_orient_matrix_UB_33      -0.0899882000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3810
_reflns_number_total             6143
_reflns_odcompleteness_completeness 98.50
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.106
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         6143
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1337
_refine_ls_R_factor_gt           0.0884
_refine_ls_restrained_S_all      1.042
_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)+(0.0987P)²+3.5051P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2344
_refine_ls_wR_factor_ref         0.2612
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H01D,H01E} of O01D, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, {H00A,H00B} of O004, All O(H) groups
2. Uiso/Uaniso restraints and constraints
C \\sim O017: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.7A
3. Others
 Fixed Sof: O01D(0.5) H01D(0.5) H01E(0.5)
4.a Riding coordinates:
 O01D(H01D,H01E)
4.b Free rotating group:
 O004(H00A,H00B), O007(H00C)
4.c Aromatic/amide H refined with riding coordinates:
 N005(H005), N006(H006), N008(H008), C00E(H00E), C00L(H00L), C00N(H00N),
 C00O(H00O), C00P(H00P), C00Q(H00Q), C00V(H00V), C00W(H00W), C00Y(H00Y),
 C00Z(H00Z), C010(H010), C011(H011), C012(H012), C013(H013), C015(H015),
 C016(H016), C018(H018), C019(H019), C01A(H01A), C01B(H01B), C01C(H01C)
4.d Idealised Me refined as rotating group:
 C(HA,HB,HC)
4.e Idealised tetrahedral OH refined as rotating group:
 O017(H017)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.4999(4) 0.3339(3) 0.35333(19) 0.0407(7) Uani 1 1 d . . . . .
O002 O 0.1487(4) 0.4030(3) 0.5813(2) 0.0456(8) Uani 1 1 d . . . . .
O003 O 0.5911(5) 0.8669(3) 0.3153(2) 0.0627(11) Uani 1 1 d . . . . .
O004 O 0.6558(5) 0.7089(3) 0.1315(3) 0.0588(10) Uani 1 1 d G . . . .
H00A H 0.734246 0.737786 0.146081 0.088 Uiso 1 1 d G U . . .
H00B H 0.671472 0.717255 0.073710 0.088 Uiso 1 1 d G U . . .
N005 N 0.0861(4) 0.5828(3) 0.5863(2) 0.0365(8) Uani 1 1 d . . . . .
H005 H 0.102223 0.655248 0.557693 0.044 Uiso 1 1 calc R U . . .
N006 N 0.5710(4) 0.8283(3) 0.4693(2) 0.0352(8) Uani 1 1 d . . . . .
H006 H 0.529111 0.781214 0.518974 0.042 Uiso 1 1 calc R U . . .
O007 O 0.6967(5) 0.7215(4) -0.0475(3) 0.0615(11) Uani 1 1 d G . . . .
H00C H 0.687182 0.660628 -0.064189 0.092 Uiso 1 1 d G U . . .
N008 N 0.6061(4) 0.4762(3) 0.2385(2) 0.0406(9) Uani 1 1 d . . . . .
H008 H 0.608210 0.550485 0.213122 0.049 Uiso 1 1 calc R U . . .
N009 N 0.9212(4) 1.1688(3) 0.5231(3) 0.0418(9) Uani 1 1 d . . . . .
N00A N -0.3178(4) 0.5254(4) 0.8878(3) 0.0437(9) Uani 1 1 d . . . . .
C00B C 0.1658(5) 0.5066(4) 0.5532(3) 0.0359(10) Uani 1 1 d . . . . .
C00C C 0.5212(5) 0.4370(4) 0.3164(3) 0.0375(10) Uani 1 1 d . . . . .
C00D C 0.6553(5) 0.9179(4) 0.4811(3) 0.0337(9) Uani 1 1 d . . . . .
C00E C 0.3402(5) 0.4858(4) 0.4277(3) 0.0353(9) Uani 1 1 d . . . . .
H00E H 0.298548 0.412669 0.437942 0.042 Uiso 1 1 calc R U . . .
C00F C -0.2241(5) 0.5340(4) 0.8125(3) 0.0380(10) Uani 1 1 d . . . . .
N00G N 0.9911(5) 0.2241(4) 0.0706(3) 0.0566(11) Uani 1 1 d . . . . .
C00H C 0.2851(5) 0.5555(4) 0.4795(3) 0.0361(10) Uani 1 1 d . . . . .
C00I C 0.8318(5) 1.0853(4) 0.5119(3) 0.0359(10) Uani 1 1 d . . . . .
C00J C 0.4669(5) 0.6977(4) 0.4010(3) 0.0370(10) Uani 1 1 d . . . . .
C00K C -0.0198(5) 0.5594(4) 0.6613(3) 0.0349(9) Uani 1 1 d . . . . .
C00L C 0.5171(5) 0.6296(4) 0.3470(3) 0.0367(10) Uani 1 1 d . . . . .
H00L H 0.593464 0.656392 0.300316 0.044 Uiso 1 1 calc R U . . .
C00M C 0.4563(5) 0.5224(4) 0.3608(3) 0.0360(10) Uani 1 1 d . . . . .
C00N C 0.3516(5) 0.6604(4) 0.4672(3) 0.0364(10) Uani 1 1 d . . . . .
H00N H 0.317842 0.706717 0.504351 0.044 Uiso 1 1 calc R U . . .
C00O C 0.6982(5) 0.9073(4) 0.5671(3) 0.0386(10) Uani 1 1 d . . . . .
H00O H 0.666319 0.843252 0.615990 0.046 Uiso 1 1 calc R U . . .
C00P C -0.0583(5) 0.4516(4) 0.7138(3) 0.0394(10) Uani 1 1 d . . . . .
H00P H -0.015947 0.386867 0.699105 0.047 Uiso 1 1 calc R U . . .
C00Q C -0.0866(5) 0.6560(4) 0.6811(3) 0.0388(10) Uani 1 1 d . . . . .
H00Q H -0.063003 0.730276 0.642774 0.047 Uiso 1 1 calc R U . . .
C00R C -0.1613(5) 0.4372(4) 0.7901(3) 0.0401(10) Uani 1 1 d . . . . .
C00S C 0.7884(5) 0.9897(4) 0.5843(3) 0.0390(10) Uani 1 1 d . . . . .
C00T C 0.5476(5) 0.8069(4) 0.3900(3) 0.0414(11) Uani 1 1 d . . . . .
C00U C 0.6918(5) 0.4080(4) 0.1944(3) 0.0405(10) Uani 1 1 d . . . . .
C00V C 0.6571(6) 0.2996(4) 0.1974(3) 0.0451(12) Uani 1 1 d . . . . .
H00V H 0.567093 0.266626 0.228987 0.054 Uiso 1 1 calc R U . . .
C00W C -0.1849(5) 0.6433(4) 0.7551(3) 0.0417(10) Uani 1 1 d . . . . .
H00W H -0.227435 0.709123 0.767998 0.050 Uiso 1 1 calc R U . . .
C00X C 0.7533(6) 0.2360(4) 0.1543(3) 0.0444(11) Uani 1 1 d . . . . .
C00Y C -0.3551(5) 0.4218(4) 0.9390(3) 0.0466(12) Uani 1 1 d . . . . .
H00Y H -0.419178 0.414347 0.991962 0.056 Uiso 1 1 calc R U . . .
C00Z C 0.8247(5) 0.4583(4) 0.1438(3) 0.0422(11) Uani 1 1 d . . . . .
H00Z H 0.846628 0.535253 0.138525 0.051 Uiso 1 1 calc R U . . .
C010 C 0.9670(6) 1.1564(4) 0.6046(3) 0.0463(12) Uani 1 1 d . . . . .
H010 H 1.029830 1.213032 0.612476 0.056 Uiso 1 1 calc R U . . .
C011 C -0.2077(6) 0.3282(4) 0.8466(3) 0.0464(12) Uani 1 1 d . . . . .
H011 H -0.171404 0.260580 0.833990 0.056 Uiso 1 1 calc R U . . .
C012 C 0.6968(6) 1.0155(4) 0.4100(3) 0.0449(11) Uani 1 1 d . . . . .
H012 H 0.665012 1.024806 0.350795 0.054 Uiso 1 1 calc R U . . .
C013 C 0.7823(6) 1.0968(4) 0.4251(3) 0.0461(12) Uani 1 1 d . . . . .
H013 H 0.808888 1.162389 0.376206 0.055 Uiso 1 1 calc R U . . .
C014 C 0.8895(6) 0.2833(4) 0.1091(3) 0.0448(11) Uani 1 1 d . . . . .
C015 C 0.9195(5) 0.3977(5) 0.1034(3) 0.0462(12) Uani 1 1 d . . . . .
H015 H 1.007779 0.432448 0.070619 0.055 Uiso 1 1 calc R U . . .
C016 C -0.3042(6) 0.3228(4) 0.9185(3) 0.0496(13) Uani 1 1 d . . . . .
H016 H -0.338257 0.250606 0.955956 0.060 Uiso 1 1 calc R U . . .
O017 O 0.4781(7) 0.8927(5) 0.1471(4) 0.1065(19) Uani 1 1 d . U . . .
H017 H 0.485798 0.885218 0.202418 0.160 Uiso 1 1 calc R U . . .
C018 C 0.7220(7) 0.1239(5) 0.1541(3) 0.0561(14) Uani 1 1 d . . . . .
H018 H 0.631588 0.088521 0.183002 0.067 Uiso 1 1 calc R U . . .
C019 C 0.8372(7) 0.9825(5) 0.6707(4) 0.0592(15) Uani 1 1 d . . . . .
H019 H 0.806877 0.920886 0.722010 0.071 Uiso 1 1 calc R U . . .
C01A C 0.9281(7) 1.0643(5) 0.6800(4) 0.0644(16) Uani 1 1 d . . . . .
H01A H 0.964798 1.058816 0.737441 0.077 Uiso 1 1 calc R U . . .
C01B C 0.8223(7) 0.0668(5) 0.1122(4) 0.0629(15) Uani 1 1 d . . . . .
H01B H 0.800702 -0.007454 0.109959 0.075 Uiso 1 1 calc R U . . .
C01C C 0.9570(7) 0.1187(6) 0.0727(4) 0.0654(16) Uani 1 1 d . . . . .
H01C H 1.027586 0.076702 0.046180 0.078 Uiso 1 1 calc R U . . .
O01D O 0.8712(9) 0.7993(7) 0.2075(6) 0.067(2) Uani 0.5 1 d . . P . .
H01D H 0.871912 0.871276 0.197208 0.081 Uiso 0.5 1 d R U P . .
H01E H 0.956402 0.766266 0.213888 0.081 Uiso 0.5 1 d R U P . .
C C 0.3679(11) 0.9808(10) 0.1113(8) 0.142(4) Uani 1 1 d . U . . .
HA H 0.396750 1.020782 0.047638 0.213 Uiso 1 1 calc R U . . .
HB H 0.362713 1.035180 0.146742 0.213 Uiso 1 1 calc R U . . .
HC H 0.269811 0.946119 0.115199 0.213 Uiso 1 1 calc R U . . .
H00D H 0.783(6) 0.733(4) -0.055(4) 0.043(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 C00C 1.239(5) . ?
O002 C00B 1.227(5) . ?
O003 C00T 1.216(5) . ?
O004 H00A 0.8699 . ?
O004 H00B 0.8702 . ?
N005 H005 0.8800 . ?
N005 C00B 1.355(6) . ?
N005 C00K 1.412(5) . ?
N006 H006 0.8800 . ?
N006 C00D 1.417(5) . ?
N006 C00T 1.358(5) . ?
O007 H00C 0.8695 . ?
O007 H00D 0.78(5) . ?
N008 H008 0.8800 . ?
N008 C00C 1.347(5) . ?
N008 C00U 1.406(6) . ?
N009 C00I 1.380(5) . ?
N009 C010 1.314(6) . ?
N00A C00F 1.366(6) . ?
N00A C00Y 1.323(6) . ?
C00B C00H 1.505(6) . ?
C00C C00M 1.498(6) . ?
C00D C00O 1.377(6) . ?
C00D C012 1.404(6) . ?
C00E H00E 0.9500 . ?
C00E C00H 1.393(6) . ?
C00E C00M 1.400(6) . ?
C00F C00R 1.423(7) . ?
C00F C00W 1.412(6) . ?
N00G C014 1.360(7) . ?
N00G C01C 1.330(8) . ?
C00H C00N 1.393(6) . ?
C00I C00S 1.404(6) . ?
C00I C013 1.407(6) . ?
C00J C00L 1.392(6) . ?
C00J C00N 1.390(6) . ?
C00J C00T 1.505(6) . ?
C00K C00P 1.373(6) . ?
C00K C00Q 1.415(6) . ?
C00L H00L 0.9500 . ?
C00L C00M 1.393(6) . ?
C00N H00N 0.9500 . ?
C00O H00O 0.9500 . ?
C00O C00S 1.412(6) . ?
C00P H00P 0.9500 . ?
C00P C00R 1.417(6) . ?
C00Q H00Q 0.9500 . ?
C00Q C00W 1.367(6) . ?
C00R C011 1.422(6) . ?
C00S C019 1.408(7) . ?
C00U C00V 1.365(7) . ?
C00U C00Z 1.430(6) . ?
C00V H00V 0.9500 . ?
C00V C00X 1.407(7) . ?
C00W H00W 0.9500 . ?
C00X C014 1.415(7) . ?
C00X C018 1.416(7) . ?
C00Y H00Y 0.9500 . ?
C00Y C016 1.400(7) . ?
C00Z H00Z 0.9500 . ?
C00Z C015 1.351(7) . ?
C010 H010 0.9500 . ?
C010 C01A 1.394(7) . ?
C011 H011 0.9500 . ?
C011 C016 1.346(7) . ?
C012 H012 0.9500 . ?
C012 C013 1.361(6) . ?
C013 H013 0.9500 . ?
C014 C015 1.415(7) . ?
C015 H015 0.9500 . ?
C016 H016 0.9500 . ?
O017 H017 0.8400 . ?
O017 C 1.448(11) . ?
C018 H018 0.9500 . ?
C018 C01B 1.365(8) . ?
C019 H019 0.9500 . ?
C019 C01A 1.361(7) . ?
C01A H01A 0.9500 . ?
C01B H01B 0.9500 . ?
C01B C01C 1.398(9) . ?
C01C H01C 0.9500 . ?
O01D H01D 0.8501 . ?
O01D H01E 0.8500 . ?
C HA 0.9800 . ?
C HB 0.9800 . ?
C HC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
H00A O004 H00B 104.5 . . ?
C00B N005 H005 116.2 . . ?
C00B N005 C00K 127.6(4) . . ?
C00K N005 H005 116.2 . . ?
C00D N006 H006 116.4 . . ?
C00T N006 H006 116.4 . . ?
C00T N006 C00D 127.3(3) . . ?
H00C O007 H00D 103.6 . . ?
C00C N008 H008 117.3 . . ?
C00C N008 C00U 125.3(4) . . ?
C00U N008 H008 117.3 . . ?
C010 N009 C00I 118.0(4) . . ?
C00Y N00A C00F 117.5(4) . . ?
O002 C00B N005 124.1(4) . . ?
O002 C00B C00H 119.9(4) . . ?
N005 C00B C00H 116.0(4) . . ?
O001 C00C N008 122.5(4) . . ?
O001 C00C C00M 119.7(4) . . ?
N008 C00C C00M 117.7(4) . . ?
C00O C00D N006 117.5(4) . . ?
C00O C00D C012 119.0(4) . . ?
C012 C00D N006 123.5(4) . . ?
C00H C00E H00E 119.6 . . ?
C00H C00E C00M 120.7(4) . . ?
C00M C00E H00E 119.6 . . ?
N00A C00F C00R 122.8(4) . . ?
N00A C00F C00W 119.1(4) . . ?
C00W C00F C00R 118.1(4) . . ?
C01C N00G C014 117.9(5) . . ?
C00E C00H C00B 117.0(4) . . ?
C00E C00H C00N 119.3(4) . . ?
C00N C00H C00B 123.4(4) . . ?
N009 C00I C00S 122.1(4) . . ?
N009 C00I C013 118.8(4) . . ?
C00S C00I C013 119.1(4) . . ?
C00L C00J C00T 118.3(4) . . ?
C00N C00J C00L 119.8(4) . . ?
C00N C00J C00T 121.7(4) . . ?
N005 C00K C00Q 115.7(4) . . ?
C00P C00K N005 124.1(4) . . ?
C00P C00K C00Q 120.2(4) . . ?
C00J C00L H00L 119.7 . . ?
C00J C00L C00M 120.5(4) . . ?
C00M C00L H00L 119.7 . . ?
C00E C00M C00C 117.1(4) . . ?
C00L C00M C00C 123.4(4) . . ?
C00L C00M C00E 119.0(4) . . ?
C00H C00N H00N 119.8 . . ?
C00J C00N C00H 120.5(4) . . ?
C00J C00N H00N 119.8 . . ?
C00D C00O H00O 119.3 . . ?
C00D C00O C00S 121.4(4) . . ?
C00S C00O H00O 119.3 . . ?
C00K C00P H00P 120.1 . . ?
C00K C00P C00R 119.8(4) . . ?
C00R C00P H00P 120.1 . . ?
C00K C00Q H00Q 119.7 . . ?
C00W C00Q C00K 120.6(4) . . ?
C00W C00Q H00Q 119.7 . . ?
C00P C00R C00F 120.2(4) . . ?
C00P C00R C011 122.8(5) . . ?
C011 C00R C00F 117.0(4) . . ?
C00I C00S C00O 118.7(4) . . ?
C00I C00S C019 117.5(4) . . ?
C019 C00S C00O 123.8(4) . . ?
O003 C00T N006 124.6(4) . . ?
O003 C00T C00J 120.9(4) . . ?
N006 C00T C00J 114.5(3) . . ?
N008 C00U C00Z 116.1(4) . . ?
C00V C00U N008 124.8(4) . . ?
C00V C00U C00Z 119.2(5) . . ?
C00U C00V H00V 119.7 . . ?
C00U C00V C00X 120.7(4) . . ?
C00X C00V H00V 119.7 . . ?
C00F C00W H00W 119.5 . . ?
C00Q C00W C00F 121.0(5) . . ?
C00Q C00W H00W 119.5 . . ?
C00V C00X C014 120.1(4) . . ?
C00V C00X C018 123.1(5) . . ?
C014 C00X C018 116.8(5) . . ?
N00A C00Y H00Y 118.5 . . ?
N00A C00Y C016 122.9(4) . . ?
C016 C00Y H00Y 118.5 . . ?
C00U C00Z H00Z 119.6 . . ?
C015 C00Z C00U 120.8(5) . . ?
C015 C00Z H00Z 119.6 . . ?
N009 C010 H010 118.3 . . ?
N009 C010 C01A 123.4(4) . . ?
C01A C010 H010 118.3 . . ?
C00R C011 H011 120.7 . . ?
C016 C011 C00R 118.6(5) . . ?
C016 C011 H011 120.7 . . ?
C00D C012 H012 119.7 . . ?
C013 C012 C00D 120.7(4) . . ?
C013 C012 H012 119.7 . . ?
C00I C013 H013 119.5 . . ?
C012 C013 C00I 121.1(4) . . ?
C012 C013 H013 119.5 . . ?
N00G C014 C00X 122.9(5) . . ?
N00G C014 C015 119.0(5) . . ?
C015 C014 C00X 118.0(5) . . ?
C00Z C015 C014 121.1(4) . . ?
C00Z C015 H015 119.5 . . ?
C014 C015 H015 119.5 . . ?
C00Y C016 H016 119.5 . . ?
C011 C016 C00Y 121.0(5) . . ?
C011 C016 H016 119.5 . . ?
C O017 H017 109.5 . . ?
C00X C018 H018 120.1 . . ?
C01B C018 C00X 119.7(5) . . ?
C01B C018 H018 120.1 . . ?
C00S C019 H019 120.2 . . ?
C01A C019 C00S 119.5(5) . . ?
C01A C019 H019 120.2 . . ?
C010 C01A H01A 120.3 . . ?
C019 C01A C010 119.5(5) . . ?
C019 C01A H01A 120.3 . . ?
C018 C01B H01B 120.3 . . ?
C018 C01B C01C 119.3(6) . . ?
C01C C01B H01B 120.3 . . ?
N00G C01C C01B 123.2(6) . . ?
N00G C01C H01C 118.4 . . ?
C01B C01C H01C 118.4 . . ?
H01D O01D H01E 115.4 . . ?
O017 C HA 109.5 . . ?
O017 C HB 109.5 . . ?
O017 C HC 109.5 . . ?
HA C HB 109.5 . . ?
HA C HC 109.5 . . ?
HB C HC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O001 C00C C00M C00E -18.0(6) . . . . ?
O001 C00C C00M C00L 154.0(4) . . . . ?
O002 C00B C00H C00E 18.9(6) . . . . ?
O002 C00B C00H C00N -154.7(4) . . . . ?
N005 C00B C00H C00E -163.1(4) . . . . ?
N005 C00B C00H C00N 23.3(6) . . . . ?
N005 C00K C00P C00R 177.3(4) . . . . ?
N005 C00K C00Q C00W -176.6(4) . . . . ?
N006 C00D C00O C00S 176.9(4) . . . . ?
N006 C00D C012 C013 -177.7(5) . . . . ?
N008 C00C C00M C00E 164.5(4) . . . . ?
N008 C00C C00M C00L -23.5(6) . . . . ?
N008 C00U C00V C00X -177.1(4) . . . . ?
N008 C00U C00Z C015 176.0(4) . . . . ?
N009 C00I C00S C00O -179.3(4) . . . . ?
N009 C00I C00S C019 1.3(7) . . . . ?
N009 C00I C013 C012 178.4(5) . . . . ?
N009 C010 C01A C019 -0.5(10) . . . . ?
N00A C00F C00R C00P -176.5(4) . . . . ?
N00A C00F C00R C011 4.0(6) . . . . ?
N00A C00F C00W C00Q 177.3(4) . . . . ?
N00A C00Y C016 C011 3.1(8) . . . . ?
C00B N005 C00K C00P 0.3(7) . . . . ?
C00B N005 C00K C00Q 179.9(4) . . . . ?
C00B C00H C00N C00J 176.5(4) . . . . ?
C00C N008 C00U C00V 29.9(7) . . . . ?
C00C N008 C00U C00Z -149.6(4) . . . . ?
C00D N006 C00T O003 -3.9(8) . . . . ?
C00D N006 C00T C00J 173.7(4) . . . . ?
C00D C00O C00S C00I 1.5(7) . . . . ?
C00D C00O C00S C019 -179.1(5) . . . . ?
C00D C012 C013 C00I 0.3(8) . . . . ?
C00E C00H C00N C00J 3.1(6) . . . . ?
C00F N00A C00Y C016 -0.7(7) . . . . ?
C00F C00R C011 C016 -1.6(7) . . . . ?
N00G C014 C015 C00Z -177.3(4) . . . . ?
C00H C00E C00M C00C 172.7(4) . . . . ?
C00H C00E C00M C00L 0.4(6) . . . . ?
C00I N009 C010 C01A -1.0(8) . . . . ?
C00I C00S C019 C01A -2.7(9) . . . . ?
C00J C00L C00M C00C -169.5(4) . . . . ?
C00J C00L C00M C00E 2.3(6) . . . . ?
C00K N005 C00B O002 5.3(7) . . . . ?
C00K N005 C00B C00H -172.6(4) . . . . ?
C00K C00P C00R C00F -0.4(6) . . . . ?
C00K C00P C00R C011 179.1(4) . . . . ?
C00K C00Q C00W C00F -1.1(7) . . . . ?
C00L C00J C00N C00H -0.4(6) . . . . ?
C00L C00J C00T O003 39.8(7) . . . . ?
C00L C00J C00T N006 -137.8(4) . . . . ?
C00M C00E C00H C00B -176.9(4) . . . . ?
C00M C00E C00H C00N -3.1(6) . . . . ?
C00N C00J C00L C00M -2.3(6) . . . . ?
C00N C00J C00T O003 -144.6(5) . . . . ?
C00N C00J C00T N006 37.7(6) . . . . ?
C00O C00D C012 C013 2.1(7) . . . . ?
C00O C00S C019 C01A 177.9(6) . . . . ?
C00P C00K C00Q C00W 3.0(7) . . . . ?
C00P C00R C011 C016 178.9(5) . . . . ?
C00Q C00K C00P C00R -2.2(6) . . . . ?
C00R C00F C00W C00Q -1.5(6) . . . . ?
C00R C011 C016 C00Y -1.7(8) . . . . ?
C00S C00I C013 C012 -1.8(7) . . . . ?
C00S C019 C01A C010 2.4(10) . . . . ?
C00T N006 C00D C00O -163.1(5) . . . . ?
C00T N006 C00D C012 16.8(7) . . . . ?
C00T C00J C00L C00M 173.4(4) . . . . ?
C00T C00J C00N C00H -176.0(4) . . . . ?
C00U N008 C00C O001 -6.5(7) . . . . ?
C00U N008 C00C C00M 170.9(4) . . . . ?
C00U C00V C00X C014 1.6(7) . . . . ?
C00U C00V C00X C018 -179.0(5) . . . . ?
C00U C00Z C015 C014 0.7(7) . . . . ?
C00V C00U C00Z C015 -3.5(7) . . . . ?
C00V C00X C014 N00G 176.2(4) . . . . ?
C00V C00X C014 C015 -4.4(7) . . . . ?
C00V C00X C018 C01B -178.8(5) . . . . ?
C00W C00F C00R C00P 2.2(6) . . . . ?
C00W C00F C00R C011 -177.3(4) . . . . ?
C00X C014 C015 C00Z 3.2(7) . . . . ?
C00X C018 C01B C01C 2.2(9) . . . . ?
C00Y N00A C00F C00R -2.8(6) . . . . ?
C00Y N00A C00F C00W 178.5(4) . . . . ?
C00Z C00U C00V C00X 2.3(7) . . . . ?
C010 N009 C00I C00S 0.5(7) . . . . ?
C010 N009 C00I C013 -179.7(5) . . . . ?
C012 C00D C00O C00S -3.0(7) . . . . ?
C013 C00I C00S C00O 0.9(7) . . . . ?
C013 C00I C00S C019 -178.5(5) . . . . ?
C014 N00G C01C C01B 0.2(8) . . . . ?
C014 C00X C018 C01B 0.6(7) . . . . ?
C018 C00X C014 N00G -3.2(7) . . . . ?
C018 C00X C014 C015 176.2(4) . . . . ?
C018 C01B C01C N00G -2.7(9) . . . . ?
C01C N00G C014 C00X 2.8(7) . . . . ?
C01C N00G C014 C015 -176.6(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.231
_oxdiff_exptl_absorpt_empirical_full_min 0.318
