# Electronic Supplementary Material (ESI) for Chemical Science.
# 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 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_E-1
_database_code_depnum_ccdc_archive 'CCDC 2305271'
loop_
_audit_author_name
_audit_author_address
lvyouming
;FUJIAN INSTITUTE OF RESEARCH ON THE STRUCTURE
China
;
_audit_update_record             
;
2023-11-02 deposited with the CCDC.	2024-01-18 downloaded from the CCDC.
;
_audit_creation_date             2023-11-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H11 N3 O3'
_chemical_formula_sum            'C17 H11 N3 O3'
_chemical_formula_weight         305.29
_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 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   3.9819(3)
_cell_length_b                   14.7672(9)
_cell_length_c                   11.4435(8)
_cell_angle_alpha                90
_cell_angle_beta                 94.161(7)
_cell_angle_gamma                90
_cell_volume                     671.12(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6131
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      51.6710
_cell_measurement_theta_min      3.3480
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.562
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       granular
_exptl_crystal_F_000             316
_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  0.1271
_diffrn_reflns_av_unetI/netI     0.1042
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6959
_diffrn_reflns_point_group_measured_fraction_full 0.846
_diffrn_reflns_point_group_measured_fraction_max 0.797
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         61.121
_diffrn_reflns_theta_min         3.367
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       ?
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   ?
_reflns_Friedel_coverage         0.596
_reflns_Friedel_fraction_full    0.683
_reflns_Friedel_fraction_max     0.619
_reflns_number_gt                1921
_reflns_number_total             2501
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.245
_refine_diff_density_min         -0.218
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.5(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2501
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0863
_refine_ls_R_factor_gt           0.0653
_refine_ls_restrained_S_all      1.013
_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)+(0.1050P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1683
_refine_ls_wR_factor_ref         0.1811
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C00F(H00F)
2.b Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00G(H00G), C00H(H00H), C00I(H00I), C00J(H00J), C00K(H00K),
 C00L(H00L), C00M(H00M), C00N(H00N)
2.c Idealised tetrahedral OH refined as rotating group:
 O002(H002)
;
_atom_sites_solution_hydrogens   geom
_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 0.4042(10) 0.2349(2) 0.4909(3) 0.0511(9) Uani 1 1 d . . . . .
O002 O 0.4614(9) 0.2764(2) 0.6876(3) 0.0516(9) Uani 1 1 d . . . . .
H002 H 0.379636 0.241772 0.733787 0.077 Uiso 1 1 calc R U . . .
O003 O 0.5931(11) 0.2671(2) 0.3173(3) 0.0616(11) Uani 1 1 d . . . . .
N004 N 0.8182(10) 0.6887(2) 0.1275(3) 0.0406(9) Uani 1 1 d . . . . .
N005 N 0.4893(10) 0.5423(2) 0.2165(3) 0.0410(9) Uani 1 1 d . . . . .
N006 N 0.4212(11) 0.4652(3) 0.2537(3) 0.0451(9) Uani 1 1 d . . . . .
C007 C 0.7198(12) 0.6198(3) 0.0525(4) 0.0350(9) Uani 1 1 d . . . . .
C008 C 0.5558(11) 0.5421(3) 0.0960(3) 0.0351(9) Uani 1 1 d . . . . .
C009 C 0.3297(12) 0.3825(3) 0.4310(4) 0.0364(9) Uani 1 1 d . . . . .
C00A C 0.2197(12) 0.3767(3) 0.5425(4) 0.0385(9) Uani 1 1 d . . . . .
C00B C 0.4592(12) 0.2922(3) 0.4008(4) 0.0425(10) Uani 1 1 d . . . . .
C00C C 0.3235(12) 0.4650(3) 0.3710(4) 0.0395(10) Uani 1 1 d . . . . .
C00D C 0.7802(12) 0.6226(3) -0.0673(4) 0.0386(10) Uani 1 1 d . . . . .
C00E C 0.4529(13) 0.4733(3) 0.0212(4) 0.0446(11) Uani 1 1 d . . . . .
H00E H 0.345159 0.423006 0.050050 0.054 Uiso 1 1 calc R U . . .
C00F C 0.2556(12) 0.2814(3) 0.5875(4) 0.0412(10) Uani 1 1 d . . . . .
H00F H 0.034134 0.255738 0.600101 0.049 Uiso 1 1 calc R U . . .
C00G C 0.5084(13) 0.4779(3) -0.0988(4) 0.0478(11) Uani 1 1 d . . . . .
H00G H 0.438512 0.430632 -0.148523 0.057 Uiso 1 1 calc R U . . .
C00H C 0.9807(13) 0.7575(3) 0.0841(5) 0.0470(11) Uani 1 1 d . . . . .
H00H H 1.048581 0.804437 0.134644 0.056 Uiso 1 1 calc R U . . .
C00I C 0.9525(14) 0.6984(3) -0.1092(4) 0.0485(12) Uani 1 1 d . . . . .
H00I H 0.993499 0.702750 -0.187984 0.058 Uiso 1 1 calc R U . . .
C00J C 0.0942(14) 0.4520(3) 0.5970(4) 0.0481(12) Uani 1 1 d . . . . .
H00J H 0.015729 0.447745 0.671373 0.058 Uiso 1 1 calc R U . . .
C00K C 1.0573(13) 0.7646(3) -0.0328(5) 0.0494(12) Uani 1 1 d . . . . .
H00K H 1.178293 0.813942 -0.057810 0.059 Uiso 1 1 calc R U . . .
C00L C 0.6644(13) 0.5515(3) -0.1424(4) 0.0466(11) Uani 1 1 d . . . . .
H00L H 0.694820 0.554910 -0.222114 0.056 Uiso 1 1 calc R U . . .
C00M C 0.1986(14) 0.5407(3) 0.4264(4) 0.0491(12) Uani 1 1 d . . . . .
H00M H 0.189192 0.596244 0.387945 0.059 Uiso 1 1 calc R U . . .
C00N C 0.0888(15) 0.5341(3) 0.5377(4) 0.0554(13) Uani 1 1 d . . . . .
H00N H 0.009680 0.585518 0.573608 0.066 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 C00B 1.363(5) . ?
O001 C00F 1.461(5) . ?
O002 H002 0.8200 . ?
O002 C00F 1.361(6) . ?
O003 C00B 1.187(5) . ?
N004 C007 1.371(6) . ?
N004 C00H 1.321(6) . ?
N005 N006 1.251(5) . ?
N005 C008 1.422(5) . ?
N006 C00C 1.424(5) . ?
C007 C008 1.428(5) . ?
C007 C00D 1.410(5) . ?
C008 C00E 1.372(6) . ?
C009 C00A 1.381(5) . ?
C009 C00B 1.480(6) . ?
C009 C00C 1.398(5) . ?
C00A C00F 1.502(6) . ?
C00A C00J 1.386(6) . ?
C00C C00M 1.395(6) . ?
C00D C00I 1.414(6) . ?
C00D C00L 1.414(7) . ?
C00E H00E 0.9300 . ?
C00E C00G 1.409(6) . ?
C00F H00F 0.9800 . ?
C00G H00G 0.9300 . ?
C00G C00L 1.364(7) . ?
C00H H00H 0.9300 . ?
C00H C00K 1.396(7) . ?
C00I H00I 0.9300 . ?
C00I C00K 1.358(8) . ?
C00J H00J 0.9300 . ?
C00J C00N 1.388(7) . ?
C00K H00K 0.9300 . ?
C00L H00L 0.9300 . ?
C00M H00M 0.9300 . ?
C00M C00N 1.379(6) . ?
C00N H00N 0.9300 . ?

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
C00B O001 C00F 112.2(3) . . ?
C00F O002 H002 109.5 . . ?
C00H N004 C007 117.5(4) . . ?
N006 N005 C008 112.9(3) . . ?
N005 N006 C00C 113.9(4) . . ?
N004 C007 C008 119.8(3) . . ?
N004 C007 C00D 121.7(4) . . ?
C00D C007 C008 118.6(3) . . ?
N005 C008 C007 117.3(3) . . ?
C00E C008 N005 122.6(4) . . ?
C00E C008 C007 120.1(4) . . ?
C00A C009 C00B 107.4(3) . . ?
C00A C009 C00C 120.8(4) . . ?
C00C C009 C00B 131.7(4) . . ?
C009 C00A C00F 110.2(4) . . ?
C009 C00A C00J 121.0(4) . . ?
C00J C00A C00F 128.8(4) . . ?
O001 C00B C009 107.7(3) . . ?
O003 C00B O001 121.5(4) . . ?
O003 C00B C009 130.8(4) . . ?
C009 C00C N006 118.0(4) . . ?
C00M C00C N006 123.8(4) . . ?
C00M C00C C009 118.0(4) . . ?
C007 C00D C00I 118.4(4) . . ?
C007 C00D C00L 119.9(4) . . ?
C00L C00D C00I 121.7(4) . . ?
C008 C00E H00E 119.6 . . ?
C008 C00E C00G 120.8(4) . . ?
C00G C00E H00E 119.6 . . ?
O001 C00F C00A 102.4(3) . . ?
O001 C00F H00F 110.4 . . ?
O002 C00F O001 111.0(4) . . ?
O002 C00F C00A 112.0(4) . . ?
O002 C00F H00F 110.4 . . ?
C00A C00F H00F 110.4 . . ?
C00E C00G H00G 119.9 . . ?
C00L C00G C00E 120.2(4) . . ?
C00L C00G H00G 119.9 . . ?
N004 C00H H00H 117.8 . . ?
N004 C00H C00K 124.4(5) . . ?
C00K C00H H00H 117.8 . . ?
C00D C00I H00I 120.5 . . ?
C00K C00I C00D 119.0(4) . . ?
C00K C00I H00I 120.5 . . ?
C00A C00J H00J 120.9 . . ?
C00A C00J C00N 118.3(4) . . ?
C00N C00J H00J 120.9 . . ?
C00H C00K H00K 120.5 . . ?
C00I C00K C00H 119.0(4) . . ?
C00I C00K H00K 120.5 . . ?
C00D C00L H00L 119.8 . . ?
C00G C00L C00D 120.5(4) . . ?
C00G C00L H00L 119.8 . . ?
C00C C00M H00M 119.7 . . ?
C00N C00M C00C 120.6(4) . . ?
C00N C00M H00M 119.7 . . ?
C00J C00N H00N 119.4 . . ?
C00M C00N C00J 121.3(4) . . ?
C00M C00N H00N 119.4 . . ?

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
N004 C007 C008 N005 2.6(6) . . . . ?
N004 C007 C008 C00E 179.2(4) . . . . ?
N004 C007 C00D C00I 1.2(6) . . . . ?
N004 C007 C00D C00L -177.9(4) . . . . ?
N004 C00H C00K C00I 1.9(8) . . . . ?
N005 N006 C00C C009 -163.2(4) . . . . ?
N005 N006 C00C C00M 21.7(7) . . . . ?
N005 C008 C00E C00G 176.7(4) . . . . ?
N006 N005 C008 C007 -164.0(4) . . . . ?
N006 N005 C008 C00E 19.6(6) . . . . ?
N006 C00C C00M C00N 175.9(5) . . . . ?
C007 N004 C00H C00K 0.2(7) . . . . ?
C007 C008 C00E C00G 0.3(7) . . . . ?
C007 C00D C00I C00K 0.9(7) . . . . ?
C007 C00D C00L C00G -3.1(7) . . . . ?
C008 N005 N006 C00C -174.5(4) . . . . ?
C008 C007 C00D C00I -178.0(4) . . . . ?
C008 C007 C00D C00L 3.0(6) . . . . ?
C008 C00E C00G C00L -0.4(7) . . . . ?
C009 C00A C00F O001 1.3(5) . . . . ?
C009 C00A C00F O002 120.3(4) . . . . ?
C009 C00A C00J C00N -1.4(8) . . . . ?
C009 C00C C00M C00N 0.8(8) . . . . ?
C00A C009 C00B O001 3.6(5) . . . . ?
C00A C009 C00B O003 -175.6(5) . . . . ?
C00A C009 C00C N006 -176.3(4) . . . . ?
C00A C009 C00C C00M -0.9(7) . . . . ?
C00A C00J C00N C00M 1.3(9) . . . . ?
C00B O001 C00F O002 -118.7(4) . . . . ?
C00B O001 C00F C00A 1.1(5) . . . . ?
C00B C009 C00A C00F -3.0(5) . . . . ?
C00B C009 C00A C00J 177.8(4) . . . . ?
C00B C009 C00C N006 8.2(8) . . . . ?
C00B C009 C00C C00M -176.4(5) . . . . ?
C00C C009 C00A C00F -179.5(4) . . . . ?
C00C C009 C00A C00J 1.3(8) . . . . ?
C00C C009 C00B O001 179.6(5) . . . . ?
C00C C009 C00B O003 0.4(9) . . . . ?
C00C C00M C00N C00J -1.0(9) . . . . ?
C00D C007 C008 N005 -178.2(4) . . . . ?
C00D C007 C008 C00E -1.6(6) . . . . ?
C00D C00I C00K C00H -2.4(8) . . . . ?
C00E C00G C00L C00D 1.8(8) . . . . ?
C00F O001 C00B O003 176.4(5) . . . . ?
C00F O001 C00B C009 -2.9(5) . . . . ?
C00F C00A C00J C00N 179.5(5) . . . . ?
C00H N004 C007 C008 177.4(4) . . . . ?
C00H N004 C007 C00D -1.7(6) . . . . ?
C00I C00D C00L C00G 177.9(5) . . . . ?
C00J C00A C00F O001 -179.5(5) . . . . ?
C00J C00A C00F O002 -60.5(7) . . . . ?
C00L C00D C00I C00K 179.9(5) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_E-1-H
_database_code_depnum_ccdc_archive 'CCDC 2305272'
loop_
_audit_author_name
_audit_author_address
lvyouming
;FUJIAN INSTITUTE OF RESEARCH ON THE STRUCTURE
China
;
_audit_update_record             
;
2023-11-02 deposited with the CCDC.	2024-01-18 downloaded from the CCDC.
;
_audit_creation_date             2023-09-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C H3 O3 S, C16.55 H11.1 N3 O2.55'
_chemical_formula_sum            'C18 H15 N3 O6 S'
_chemical_formula_weight         401.39
_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 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 '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                   9.1825(5)
_cell_length_b                   9.2868(7)
_cell_length_c                   10.5049(8)
_cell_angle_alpha                91.395(6)
_cell_angle_beta                 104.674(6)
_cell_angle_gamma                99.577(5)
_cell_volume                     852.44(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6131
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      51.6710
_cell_measurement_theta_min      3.3480
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.366
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       granular
_exptl_crystal_F_000             416
_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  0.0710
_diffrn_reflns_av_unetI/netI     0.0781
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9330
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         59.826
_diffrn_reflns_theta_min         3.791
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       ?
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2740
_reflns_number_total             3685
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.623
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         3685
_refine_ls_number_restraints     83
_refine_ls_R_factor_all          0.1060
_refine_ls_R_factor_gt           0.0657
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1368P)²+0.3953P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1984
_refine_ls_wR_factor_ref         0.2205
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C00S-O2
 with sigma of 0.02
 O004-C00S
 with sigma of 0.02
 C00M-C00S
 with sigma of 0.02
 C00S-O2
 with sigma of 0.02
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Others
 Fixed Sof: C00S(0.55) H00S(0.55) O2(0.55) H2(0.55) O2A(0.45) H2A(0.45)
 C00T(0.45) H00T(0.45)
4.a Ternary CH refined with riding coordinates:
 C00S(H00S)
4.b Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00H(H00H), C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L),
 C00N(H00N), C00O(H00O), C00P(H00P)
4.c Tetrahedral OH refined with riding coordinates:
 O2(H2)
4.d Idealised Me refined as rotating group:
 C00R(H00A,H00B,H00C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
S001 S 0.77373(9) 1.06127(8) 0.15939(8) 0.0337(3) Uani 1 1 d . U . . .
O002 O 0.4304(2) 0.7304(2) 0.5228(2) 0.0333(5) Uani 1 1 d . U . . .
O003 O 0.7191(3) 0.9217(3) 0.0817(2) 0.0390(6) Uani 1 1 d . U . . .
O004 O 0.5271(3) 0.7539(3) 0.3480(3) 0.0419(6) Uani 1 1 d D U . . .
O005 O 0.8798(3) 1.0461(3) 0.2869(2) 0.0389(5) Uani 1 1 d . U . . .
N006 N 0.0978(3) 0.3391(3) 0.4949(3) 0.0284(5) Uani 1 1 d . U . . .
N007 N 0.2027(3) 0.4406(3) 0.4838(3) 0.0283(5) Uani 1 1 d . U . . .
O008 O 0.8342(3) 1.1759(3) 0.0869(3) 0.0560(8) Uani 1 1 d . U . . .
N009 N -0.1218(3) 0.1232(3) 0.5349(3) 0.0274(5) Uani 1 1 d . U . . .
C00A C -0.0970(4) 0.2219(3) 0.7528(3) 0.0290(6) Uani 1 1 d . U . . .
C00B C -0.0533(3) 0.2295(3) 0.6335(3) 0.0251(5) Uani 1 1 d . U . . .
C00C C 0.0579(3) 0.3478(3) 0.6155(3) 0.0262(5) Uani 1 1 d . U . . .
C00D C 0.1835(3) 0.3152(3) 0.2671(3) 0.0282(6) Uani 1 1 d . U . . .
H00D H 0.105379 0.239681 0.278640 0.034 Uiso 1 1 calc R U . . .
C00E C 0.2440(3) 0.4296(3) 0.3638(3) 0.0271(6) Uani 1 1 d . U . . .
C00F C 0.4358(3) 0.6808(3) 0.4184(3) 0.0299(6) Uani 1 1 d . U . . .
C00G C 0.3544(3) 0.5424(3) 0.3398(3) 0.0292(6) Uani 1 1 d . U . . .
C00H C -0.2283(3) 0.0126(3) 0.5473(3) 0.0298(6) Uani 1 1 d . U . . .
H00H H -0.273535 -0.058622 0.475615 0.036 Uiso 1 1 calc R U . . .
C00I C 0.2351(4) 0.3090(3) 0.1539(3) 0.0338(7) Uani 1 1 d . U . . .
H00I H 0.194526 0.227525 0.091156 0.041 Uiso 1 1 calc R U . . .
C00J C -0.2748(4) -0.0009(3) 0.6629(4) 0.0333(6) Uani 1 1 d . U . . .
H00J H -0.351583 -0.080169 0.670240 0.040 Uiso 1 1 calc R U . . .
C00K C 0.1164(3) 0.4576(3) 0.7148(3) 0.0292(6) Uani 1 1 d . U . . .
H00K H 0.187862 0.539140 0.702588 0.035 Uiso 1 1 calc R U . . .
C00L C 0.0729(4) 0.4517(3) 0.8330(3) 0.0338(6) Uani 1 1 d . U . . .
H00L H 0.114301 0.529358 0.899537 0.041 Uiso 1 1 calc R U . . .
C00M C 0.4019(4) 0.5360(4) 0.2264(4) 0.0384(8) Uani 1 1 d D U . . .
C00N C -0.0297(4) 0.3340(3) 0.8541(3) 0.0344(7) Uani 1 1 d . U . . .
H00N H -0.055016 0.328426 0.936367 0.041 Uiso 1 1 calc R U . . .
C00O C -0.2087(4) 0.1012(3) 0.7663(3) 0.0337(6) Uani 1 1 d . U . . .
H00O H -0.237202 0.091544 0.846903 0.040 Uiso 1 1 calc R U . . .
C00P C 0.3447(4) 0.4199(4) 0.1312(4) 0.0401(8) Uani 1 1 d . U . . .
H00P H 0.379524 0.416642 0.053593 0.048 Uiso 1 1 calc R U . . .
C00R C 0.6108(4) 1.1119(4) 0.1965(4) 0.0397(7) Uani 1 1 d . U . . .
H00A H 0.536905 1.126382 0.114509 0.060 Uiso 1 1 calc R U . . .
H00B H 0.641515 1.203030 0.253044 0.060 Uiso 1 1 calc R U . . .
H00C H 0.563678 1.034160 0.242526 0.060 Uiso 1 1 calc R U . . .
C00S C 0.5304(7) 0.6613(8) 0.2327(7) 0.0297(10) Uani 0.55 1 d D U P A 1
H00S H 0.631334 0.630435 0.240037 0.036 Uiso 0.55 1 calc R U P A 1
O2 O 0.4837(4) 0.7379(4) 0.1234(4) 0.0305(7) Uani 0.55 1 d . U P A 1
H2 H 0.557340 0.800999 0.115790 0.046 Uiso 0.55 1 calc R U P A 1
O2A O 0.6190(7) 0.6775(6) 0.1794(7) 0.0482(14) Uani 0.45 1 d . U P A 2
H2A H 0.628988 0.589187 0.179523 0.072 Uiso 0.45 1 calc R U P A 2
H009 H -0.105(5) 0.126(4) 0.463(5) 0.043(11) Uiso 1 1 d . . . . .
C00T C 0.4873(11) 0.6903(10) 0.2079(9) 0.0357(18) Uani 0.45 1 d D U P A 2
H00T H 0.422611 0.746734 0.143674 0.043 Uiso 0.45 1 calc R U P A 2


_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
S001 O003 1.457(2) . ?
S001 O005 1.468(3) . ?
S001 O008 1.442(2) . ?
S001 C00R 1.770(4) . ?
O002 C00F 1.195(4) . ?
O004 C00F 1.364(4) . ?
O004 C00S 1.478(7) . ?
O004 C00T 1.504(9) . ?
N006 N007 1.262(3) . ?
N006 C00C 1.410(4) . ?
N007 C00E 1.411(4) . ?
N009 C00B 1.363(4) . ?
N009 C00H 1.329(4) . ?
N009 H009 0.80(5) . ?
C00A C00B 1.409(4) . ?
C00A C00N 1.413(4) . ?
C00A C00O 1.424(4) . ?
C00B C00C 1.421(4) . ?
C00C C00K 1.377(4) . ?
C00D H00D 0.9500 . ?
C00D C00E 1.391(4) . ?
C00D C00I 1.390(4) . ?
C00E C00G 1.406(4) . ?
C00F C00G 1.486(4) . ?
C00G C00M 1.372(4) . ?
C00H H00H 0.9500 . ?
C00H C00J 1.388(4) . ?
C00I H00I 0.9500 . ?
C00I C00P 1.385(4) . ?
C00J H00J 0.9500 . ?
C00J C00O 1.368(5) . ?
C00K H00K 0.9500 . ?
C00K C00L 1.398(5) . ?
C00L H00L 0.9500 . ?
C00L C00N 1.381(4) . ?
C00M C00P 1.390(4) . ?
C00M C00S 1.501(7) . ?
C00M C00T 1.557(9) . ?
C00N H00N 0.9500 . ?
C00O H00O 0.9500 . ?
C00P H00P 0.9500 . ?
C00R H00A 0.9800 . ?
C00R H00B 0.9800 . ?
C00R H00C 0.9800 . ?
C00S H00S 1.0000 . ?
C00S O2 1.378(9) . ?
O2 H2 0.8400 . ?
O2A H2A 0.8400 . ?
O2A C00T 1.340(10) . ?
C00T H00T 1.0000 . ?

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
O003 S001 O005 111.68(15) . . ?
O003 S001 C00R 105.72(15) . . ?
O005 S001 C00R 105.95(16) . . ?
O008 S001 O003 112.79(15) . . ?
O008 S001 O005 112.97(16) . . ?
O008 S001 C00R 107.11(19) . . ?
C00F O004 C00S 111.0(3) . . ?
C00F O004 C00T 111.8(4) . . ?
N007 N006 C00C 114.2(3) . . ?
N006 N007 C00E 113.9(3) . . ?
C00B N009 H009 122(3) . . ?
C00H N009 C00B 122.3(3) . . ?
C00H N009 H009 115(3) . . ?
C00B C00A C00N 119.2(3) . . ?
C00B C00A C00O 118.4(3) . . ?
C00N C00A C00O 122.4(3) . . ?
N009 C00B C00A 118.9(3) . . ?
N009 C00B C00C 120.6(3) . . ?
C00A C00B C00C 120.5(3) . . ?
N006 C00C C00B 115.1(3) . . ?
C00K C00C N006 126.4(3) . . ?
C00K C00C C00B 118.5(3) . . ?
C00E C00D H00D 119.3 . . ?
C00I C00D H00D 119.3 . . ?
C00I C00D C00E 121.4(3) . . ?
C00D C00E N007 124.8(2) . . ?
C00D C00E C00G 117.4(3) . . ?
C00G C00E N007 117.8(3) . . ?
O002 C00F O004 121.5(3) . . ?
O002 C00F C00G 131.3(3) . . ?
O004 C00F C00G 107.2(3) . . ?
C00E C00G C00F 131.1(3) . . ?
C00M C00G C00E 120.4(3) . . ?
C00M C00G C00F 108.5(2) . . ?
N009 C00H H00H 119.4 . . ?
N009 C00H C00J 121.3(3) . . ?
C00J C00H H00H 119.4 . . ?
C00D C00I H00I 119.5 . . ?
C00P C00I C00D 120.9(3) . . ?
C00P C00I H00I 119.5 . . ?
C00H C00J H00J 120.4 . . ?
C00O C00J C00H 119.2(3) . . ?
C00O C00J H00J 120.4 . . ?
C00C C00K H00K 119.3 . . ?
C00C C00K C00L 121.4(3) . . ?
C00L C00K H00K 119.3 . . ?
C00K C00L H00L 119.7 . . ?
C00N C00L C00K 120.6(3) . . ?
C00N C00L H00L 119.7 . . ?
C00G C00M C00P 122.3(3) . . ?
C00G C00M C00S 109.2(4) . . ?
C00G C00M C00T 108.9(4) . . ?
C00P C00M C00S 128.2(4) . . ?
C00P C00M C00T 126.7(4) . . ?
C00A C00N H00N 120.2 . . ?
C00L C00N C00A 119.7(3) . . ?
C00L C00N H00N 120.2 . . ?
C00A C00O H00O 120.0 . . ?
C00J C00O C00A 119.9(3) . . ?
C00J C00O H00O 120.0 . . ?
C00I C00P C00M 117.5(3) . . ?
C00I C00P H00P 121.2 . . ?
C00M C00P H00P 121.2 . . ?
S001 C00R H00A 109.5 . . ?
S001 C00R H00B 109.5 . . ?
S001 C00R H00C 109.5 . . ?
H00A C00R H00B 109.5 . . ?
H00A C00R H00C 109.5 . . ?
H00B C00R H00C 109.5 . . ?
O004 C00S C00M 102.6(4) . . ?
O004 C00S H00S 113.6 . . ?
C00M C00S H00S 113.6 . . ?
O2 C00S O004 106.4(5) . . ?
O2 C00S C00M 106.0(5) . . ?
O2 C00S H00S 113.6 . . ?
C00S O2 H2 109.5 . . ?
C00T O2A H2A 109.5 . . ?
O004 C00T C00M 98.8(5) . . ?
O004 C00T H00T 113.5 . . ?
C00M C00T H00T 113.5 . . ?
O2A C00T O004 107.2(7) . . ?
O2A C00T C00M 109.4(7) . . ?
O2A C00T H00T 113.5 . . ?

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
O002 C00F C00G C00E 1.4(6) . . . . ?
O002 C00F C00G C00M -179.6(4) . . . . ?
O004 C00F C00G C00E -177.8(3) . . . . ?
O004 C00F C00G C00M 1.2(4) . . . . ?
N006 N007 C00E C00D -3.4(5) . . . . ?
N006 N007 C00E C00G 176.6(3) . . . . ?
N006 C00C C00K C00L -177.2(3) . . . . ?
N007 N006 C00C C00B -176.2(3) . . . . ?
N007 N006 C00C C00K 3.4(5) . . . . ?
N007 C00E C00G C00F -2.7(5) . . . . ?
N007 C00E C00G C00M 178.4(3) . . . . ?
N009 C00B C00C N006 -4.6(4) . . . . ?
N009 C00B C00C C00K 175.8(3) . . . . ?
N009 C00H C00J C00O -0.5(5) . . . . ?
C00A C00B C00C N006 176.8(3) . . . . ?
C00A C00B C00C C00K -2.9(5) . . . . ?
C00B N009 C00H C00J -0.5(5) . . . . ?
C00B C00A C00N C00L 2.5(5) . . . . ?
C00B C00A C00O C00J -2.4(5) . . . . ?
C00B C00C C00K C00L 2.4(5) . . . . ?
C00C N006 N007 C00E 178.9(3) . . . . ?
C00C C00K C00L C00N 0.6(5) . . . . ?
C00D C00E C00G C00F 177.3(3) . . . . ?
C00D C00E C00G C00M -1.6(5) . . . . ?
C00D C00I C00P C00M 0.7(6) . . . . ?
C00E C00D C00I C00P -2.5(5) . . . . ?
C00E C00G C00M C00P -0.1(6) . . . . ?
C00E C00G C00M C00S -174.2(4) . . . . ?
C00E C00G C00M C00T 164.6(5) . . . . ?
C00F O004 C00S C00M 12.3(5) . . . . ?
C00F O004 C00S O2 123.4(4) . . . . ?
C00F O004 C00T C00M -20.5(6) . . . . ?
C00F O004 C00T O2A -134.0(5) . . . . ?
C00F C00G C00M C00P -179.2(4) . . . . ?
C00F C00G C00M C00S 6.6(5) . . . . ?
C00F C00G C00M C00T -14.5(5) . . . . ?
C00G C00M C00P C00I 0.6(6) . . . . ?
C00G C00M C00S O004 -11.3(6) . . . . ?
C00G C00M C00S O2 -122.7(5) . . . . ?
C00G C00M C00T O004 20.7(6) . . . . ?
C00G C00M C00T O2A 132.5(6) . . . . ?
C00H N009 C00B C00A 0.0(5) . . . . ?
C00H N009 C00B C00C -178.7(3) . . . . ?
C00H C00J C00O C00A 1.9(5) . . . . ?
C00I C00D C00E N007 -177.1(3) . . . . ?
C00I C00D C00E C00G 2.9(5) . . . . ?
C00K C00L C00N C00A -3.0(5) . . . . ?
C00N C00A C00B N009 -178.2(3) . . . . ?
C00N C00A C00B C00C 0.5(5) . . . . ?
C00N C00A C00O C00J 177.2(3) . . . . ?
C00O C00A C00B N009 1.4(5) . . . . ?
C00O C00A C00B C00C -179.9(3) . . . . ?
C00O C00A C00N C00L -177.1(3) . . . . ?
C00P C00M C00S O004 175.0(4) . . . . ?
C00P C00M C00S O2 63.6(7) . . . . ?
C00P C00M C00T O004 -175.4(4) . . . . ?
C00P C00M C00T O2A -63.6(9) . . . . ?
C00S O004 C00F O002 171.9(4) . . . . ?
C00S O004 C00F C00G -8.8(4) . . . . ?
C00S C00M C00P C00I 173.6(5) . . . . ?
C00T O004 C00F O002 -166.0(5) . . . . ?
C00T O004 C00F C00G 13.3(5) . . . . ?
C00T C00M C00P C00I -161.3(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_E-1-Zn2
_database_code_depnum_ccdc_archive 'CCDC 2305275'
loop_
_audit_author_name
_audit_author_address
lvyouming
;FUJIAN INSTITUTE OF RESEARCH ON THE STRUCTURE
China
;
_audit_update_record             
;
2023-11-02 deposited with the CCDC.	2024-01-18 downloaded from the CCDC.
;
_audit_creation_date             2023-09-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H22 N6 O7 Zn, H2 O'
_chemical_formula_sum            'C34 H24 N6 O8 Zn'
_chemical_formula_weight         709.96
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Zn'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -2.7473 0.5279 '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                   7.4257(2)
_cell_length_b                   13.6826(4)
_cell_length_c                   15.0095(5)
_cell_angle_alpha                80.434(3)
_cell_angle_beta                 78.161(3)
_cell_angle_gamma                81.361(3)
_cell_volume                     1461.12(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11234
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      60.0770
_cell_measurement_theta_min      2.6260
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.143
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80537
_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            red
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       layer
_exptl_crystal_F_000             728
_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  0.0379
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18249
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.278
_diffrn_reflns_theta_min         2.641
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     31.00  83.00   0.50    0.10    --   76.11 -77.00-150.00  104
  2  ω     18.00  49.00   0.50    0.10    --   76.11 -69.00  -1.00   62
  3  ω     67.00 102.00   0.50    0.10    --   76.11 -69.00  -1.00   70
  4  ω      4.00  96.00   0.50    0.10    --   76.11 -57.00-150.00  184
  5  ω     87.00 143.00   0.50    0.10    --   76.11 125.00  60.00  112
  6  ω     70.00 144.00   0.50    0.10    --   76.11  69.00 131.00  148
  7  ω      2.00  69.00   0.50    0.10    --   76.11 -38.00  30.00  134
  8  ω      1.00  54.00   0.50    0.10    --   76.11 -38.00   0.00  106
  9  ω     23.00  51.00   0.50    0.10    --   76.11-125.00-120.00   56
 10  ω     61.00  86.00   0.50    0.10    --   76.11-125.00-120.00   50
 11  ω      3.00  91.00   0.50    0.10    --   76.11 -99.00-150.00  176
 12  ω     22.00 112.00   0.50    0.10    --   76.11-125.00   0.00  180
 13  ω      1.00  62.00   0.50    0.05    --   -0.94  69.00 131.00  122
 14  ω    -45.00 -11.00   0.50    0.10    --  -77.99  69.00 131.00   68
 15  ω   -100.00 -73.00   0.50    0.10    --  -77.99  69.00 131.00   54
 16  ω    -48.00 -20.00   0.50    0.10    --  -77.99  38.00 -90.00   56
 17  ω    -47.00 -22.00   0.50    0.10    --  -77.99 125.00 -30.00   50
 18  ω   -105.00 -56.00   0.50    0.10    --  -77.99 125.00 -30.00   98
 19  ω   -106.00 -49.00   0.50    0.10    --  -77.99 125.00 120.00  114
 20  ω      4.00  37.00   0.50    0.05    --   -0.94 -99.00-150.00   66
 21  ω     -5.00  39.00   0.50    0.05    --   -0.94 -99.00  30.00   88
 22  ω    -70.00  -6.00   0.50    0.05    --   -0.94 -69.00  -1.00  128
 23  ω   -132.00 -92.00   0.50    0.10    --  -77.99 -99.00 120.00   80
 24  ω   -142.00 -52.00   0.50    0.10    --  -77.99 -69.00  -1.00  180
 25  ω   -152.00 -80.00   0.50    0.10    --  -77.99-125.00 -30.00  144
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1107642000
_diffrn_orient_matrix_UB_12      0.0799207000
_diffrn_orient_matrix_UB_13      -0.0300216000
_diffrn_orient_matrix_UB_21      -0.0292460000
_diffrn_orient_matrix_UB_22      -0.0483616000
_diffrn_orient_matrix_UB_23      -0.0653508000
_diffrn_orient_matrix_UB_31      -0.1460443000
_diffrn_orient_matrix_UB_32      -0.0356422000
_diffrn_orient_matrix_UB_33      0.0574846000
_diffrn_oxdiff_digest_frames     
;
01bb958acd45977a77136a45695070bba6026309d3f
;
_diffrn_oxdiff_digest_hkl        
;
01b7504edcef62721e4bde0dfd04ee098628bf
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5521
_reflns_number_total             6485
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.512
_refine_diff_density_min         -1.328
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         6485
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0482
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0871P)²+1.0321P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1419
_refine_ls_wR_factor_ref         0.1481
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 O25-H25A = O25-H25B
 0.87 with sigma of 0.02
 H25A-H25B
 1.38 with sigma of 0.04
 Zn1-H25A \\sim Zn1-H25B
 with sigma of 0.02
2.a Free rotating group:
 O1(H1A,H1B)
2.b Aromatic/amide H refined with riding coordinates:
 C40(H40), C17(H17), C23(H23), C41(H41), C8(H8), C39(H39), C15(H15), C4(H4),
 C6(H6), C35(H35), C16(H16), C33(H33), C29(H29), C31(H31), C10(H10), C30(H30),
 C34(H34), C47(H47), C5(H5), C9(H9)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
Zn1 Zn 0.20567(4) 0.34586(3) 0.80957(2) 0.02074(12) Uani 1 1 d D . . . .
O22 O 0.0556(2) 0.23699(13) 0.86646(12) 0.0231(3) Uani 1 1 d . . . . .
O25 O 0.0404(2) 0.39624(13) 0.71070(11) 0.0219(3) Uani 1 1 d D . . . .
H25A H 0.081(4) 0.365(2) 0.6620(14) 0.033 Uiso 1 1 d DR . . . .
H25B H -0.073(2) 0.383(2) 0.7283(18) 0.033 Uiso 1 1 d DR . . . .
O46 O 0.6685(2) 0.35786(14) 0.75569(12) 0.0259(4) Uani 1 1 d . . . . .
O45 O 0.4188(2) 0.31487(14) 0.71655(12) 0.0273(4) Uani 1 1 d . . . . .
O21 O 0.0159(2) 0.12901(13) 0.99529(12) 0.0260(4) Uani 1 1 d . . . . .
O24 O 0.2143(3) -0.08941(14) 0.80303(13) 0.0310(4) Uani 1 1 d . . . . .
N26 N 0.8178(3) 0.74023(15) 0.40940(14) 0.0220(4) Uani 1 1 d . . . . .
O48 O 0.7313(3) 0.04769(14) 0.63300(14) 0.0396(5) Uani 1 1 d . . . . .
N11 N 0.1890(3) 0.48164(16) 0.85479(14) 0.0240(4) Uani 1 1 d . . . . .
N12 N 0.3305(3) 0.30885(16) 0.94166(14) 0.0229(4) Uani 1 1 d . . . . .
N37 N 0.6773(3) 0.49253(15) 0.57332(14) 0.0247(4) Uani 1 1 d . . . . .
N36 N 0.7289(3) 0.56614(15) 0.51837(14) 0.0234(4) Uani 1 1 d . . . . .
N13 N 0.4412(3) 0.23729(17) 0.97057(14) 0.0256(4) Uani 1 1 d . . . . .
C44 C 0.5864(3) 0.33240(17) 0.70154(16) 0.0199(4) Uani 1 1 d . . . . .
C20 C 0.1118(3) 0.16530(18) 0.92434(16) 0.0203(4) Uani 1 1 d . . . . .
C43 C 0.6890(3) 0.31651(17) 0.60573(15) 0.0191(4) Uani 1 1 d . . . . .
C38 C 0.7388(3) 0.39847(17) 0.54170(16) 0.0207(5) Uani 1 1 d . . . . .
C14 C 0.4589(3) 0.15129(19) 0.92714(16) 0.0236(5) Uani 1 1 d . . . . .
C42 C 0.7348(3) 0.22069(18) 0.58026(16) 0.0217(5) Uani 1 1 d . . . . .
C28 C 0.6651(3) 0.65806(18) 0.55406(17) 0.0222(5) Uani 1 1 d . . . . .
C40 C 0.8840(4) 0.29073(19) 0.42960(16) 0.0248(5) Uani 1 1 d . . . . .
H40 H 0.952086 0.281662 0.370045 0.030 Uiso 1 1 calc R . . . .
C19 C 0.3115(3) 0.11667(18) 0.90164(16) 0.0212(5) Uani 1 1 d . . . . .
C27 C 0.7165(3) 0.74638(18) 0.49565(16) 0.0216(5) Uani 1 1 d . . . . .
C7 C 0.2138(3) 0.5742(2) 0.97585(18) 0.0267(5) Uani 1 1 d . . . . .
C2 C 0.2336(3) 0.4838(2) 0.93804(17) 0.0245(5) Uani 1 1 d . . . . .
C17 C 0.5238(3) -0.02542(19) 0.85133(17) 0.0263(5) Uani 1 1 d . . . . .
H17 H 0.546372 -0.084758 0.823657 0.032 Uiso 1 1 calc R . . . .
C3 C 0.3043(3) 0.3933(2) 0.98798(17) 0.0242(5) Uani 1 1 d . . . . .
C32 C 0.6622(3) 0.83914(18) 0.53023(17) 0.0239(5) Uani 1 1 d . . . . .
C18 C 0.3469(3) 0.02700(18) 0.86358(16) 0.0225(5) Uani 1 1 d . . . . .
C23 C 0.1939(4) -0.01439(19) 0.83847(17) 0.0254(5) Uani 1 1 d . . . . .
H23 H 0.072548 0.020080 0.850951 0.030 Uiso 1 1 calc R . . . .
C41 C 0.8323(3) 0.20856(19) 0.49206(17) 0.0243(5) Uani 1 1 d . . . . .
H41 H 0.863422 0.143575 0.474711 0.029 Uiso 1 1 calc R . . . .
C8 C 0.1563(4) 0.6632(2) 0.92241(19) 0.0308(6) Uani 1 1 d . . . . .
H8 H 0.144969 0.725298 0.944700 0.037 Uiso 1 1 calc R . . . .
C39 C 0.8370(3) 0.38595(18) 0.45362(16) 0.0236(5) Uani 1 1 d . . . . .
H39 H 0.871176 0.442296 0.410550 0.028 Uiso 1 1 calc R . . . .
C15 C 0.6351(3) 0.0959(2) 0.91837(17) 0.0275(5) Uani 1 1 d . . . . .
H15 H 0.732133 0.118322 0.939223 0.033 Uiso 1 1 calc R . . . .
C4 C 0.3414(3) 0.3923(2) 1.07399(18) 0.0283(5) Uani 1 1 d . . . . .
H4 H 0.384198 0.331274 1.107886 0.034 Uiso 1 1 calc R . . . .
C6 C 0.2569(3) 0.5703(2) 1.06427(18) 0.0306(6) Uani 1 1 d . . . . .
H6 H 0.244342 0.630206 1.090416 0.037 Uiso 1 1 calc R . . . .
C35 C 0.8629(4) 0.8236(2) 0.35788(17) 0.0274(5) Uani 1 1 d . . . . .
H35 H 0.931998 0.819420 0.297615 0.033 Uiso 1 1 calc R . . . .
C16 C 0.6676(3) 0.0083(2) 0.87924(18) 0.0290(5) Uani 1 1 d . . . . .
H16 H 0.787733 -0.028263 0.871613 0.035 Uiso 1 1 calc R . . . .
C33 C 0.7165(4) 0.92606(19) 0.47186(18) 0.0277(5) Uani 1 1 d . . . . .
H33 H 0.683743 0.989380 0.492633 0.033 Uiso 1 1 calc R . . . .
C29 C 0.5631(4) 0.66363(19) 0.64129(18) 0.0279(5) Uani 1 1 d . . . . .
H29 H 0.528218 0.604310 0.679517 0.033 Uiso 1 1 calc R . . . .
C31 C 0.5586(4) 0.84162(19) 0.62024(18) 0.0276(5) Uani 1 1 d . . . . .
H31 H 0.522432 0.903671 0.643196 0.033 Uiso 1 1 calc R . . . .
C10 C 0.1316(4) 0.5670(2) 0.80740(18) 0.0278(5) Uani 1 1 d . . . . .
H10 H 0.098848 0.565322 0.749784 0.033 Uiso 1 1 calc R . . . .
C30 C 0.5102(4) 0.7559(2) 0.67434(18) 0.0293(5) Uani 1 1 d . . . . .
H30 H 0.440318 0.758552 0.734657 0.035 Uiso 1 1 calc R . . . .
C34 C 0.8154(4) 0.9188(2) 0.38618(18) 0.0304(6) Uani 1 1 d . . . . .
H34 H 0.852040 0.976707 0.346055 0.036 Uiso 1 1 calc R . . . .
C47 C 0.6895(4) 0.13248(19) 0.64827(18) 0.0285(5) Uani 1 1 d . . . . .
H47 H 0.623200 0.143435 0.707698 0.034 Uiso 1 1 calc R . . . .
C5 C 0.3159(4) 0.4821(2) 1.11198(18) 0.0313(6) Uani 1 1 d . . . . .
H5 H 0.340457 0.480858 1.171871 0.038 Uiso 1 1 calc R . . . .
C9 C 0.1167(4) 0.6598(2) 0.8379(2) 0.0312(6) Uani 1 1 d . . . . .
H9 H 0.079752 0.719561 0.800398 0.037 Uiso 1 1 calc R . . . .
O1 O -0.0801(8) 0.8592(4) 0.7260(4) 0.1181(14) Uiso 1 1 d . . . . .
H1A H 0.009618 0.890650 0.731639 0.177 Uiso 1 1 d G . . . .
H1B H -0.138730 0.900055 0.687678 0.177 Uiso 1 1 d G . . . .


_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
Zn1 O22 1.9689(17) . ?
Zn1 O25 2.0824(17) . ?
Zn1 O45 1.9292(17) . ?
Zn1 N11 2.060(2) . ?
Zn1 N12 2.308(2) . ?
O22 C20 1.278(3) . ?
O46 C44 1.231(3) . ?
O45 C44 1.271(3) . ?
O21 C20 1.228(3) . ?
O24 C23 1.209(3) . ?
N26 C27 1.366(3) . ?
N26 C35 1.314(3) . ?
O48 C47 1.202(3) . ?
N11 C2 1.363(3) . ?
N11 C10 1.323(3) . ?
N12 N13 1.259(3) . ?
N12 C3 1.415(3) . ?
N37 N36 1.246(3) . ?
N37 C38 1.424(3) . ?
N36 C28 1.426(3) . ?
N13 C14 1.414(3) . ?
C44 C43 1.517(3) . ?
C20 C19 1.526(3) . ?
C43 C38 1.392(3) . ?
C43 C42 1.400(3) . ?
C38 C39 1.397(3) . ?
C14 C19 1.399(3) . ?
C14 C15 1.402(3) . ?
C42 C41 1.396(3) . ?
C42 C47 1.478(3) . ?
C28 C27 1.423(3) . ?
C28 C29 1.379(3) . ?
C40 C41 1.386(4) . ?
C40 C39 1.385(3) . ?
C19 C18 1.405(3) . ?
C27 C32 1.422(3) . ?
C7 C2 1.420(3) . ?
C7 C8 1.403(4) . ?
C7 C6 1.419(4) . ?
C2 C3 1.424(4) . ?
C17 C18 1.392(3) . ?
C17 C16 1.387(4) . ?
C3 C4 1.372(4) . ?
C32 C33 1.413(4) . ?
C32 C31 1.414(4) . ?
C18 C23 1.481(3) . ?
C8 C9 1.369(4) . ?
C15 C16 1.388(4) . ?
C4 C5 1.410(4) . ?
C6 C5 1.358(4) . ?
C35 C34 1.410(4) . ?
C33 C34 1.355(4) . ?
C29 C30 1.405(3) . ?
C31 C30 1.361(4) . ?
C10 C9 1.401(4) . ?

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
O22 Zn1 O25 92.48(7) . . ?
O22 Zn1 N11 126.54(8) . . ?
O22 Zn1 N12 84.47(7) . . ?
O25 Zn1 N12 166.30(7) . . ?
O45 Zn1 O22 117.02(8) . . ?
O45 Zn1 O25 91.51(7) . . ?
O45 Zn1 N11 115.40(8) . . ?
O45 Zn1 N12 101.79(7) . . ?
N11 Zn1 O25 95.94(8) . . ?
N11 Zn1 N12 75.48(8) . . ?
C20 O22 Zn1 121.86(15) . . ?
C44 O45 Zn1 133.61(16) . . ?
C35 N26 C27 117.9(2) . . ?
C2 N11 Zn1 118.93(18) . . ?
C10 N11 Zn1 122.66(17) . . ?
C10 N11 C2 118.4(2) . . ?
N13 N12 Zn1 132.87(17) . . ?
N13 N12 C3 114.8(2) . . ?
C3 N12 Zn1 110.88(16) . . ?
N36 N37 C38 115.1(2) . . ?
N37 N36 C28 112.64(19) . . ?
N12 N13 C14 114.4(2) . . ?
O46 C44 O45 127.2(2) . . ?
O46 C44 C43 119.7(2) . . ?
O45 C44 C43 113.1(2) . . ?
O22 C20 C19 117.8(2) . . ?
O21 C20 O22 125.3(2) . . ?
O21 C20 C19 116.8(2) . . ?
C38 C43 C44 119.6(2) . . ?
C38 C43 C42 119.2(2) . . ?
C42 C43 C44 121.2(2) . . ?
C43 C38 N37 114.5(2) . . ?
C43 C38 C39 120.9(2) . . ?
C39 C38 N37 124.6(2) . . ?
C19 C14 N13 124.1(2) . . ?
C19 C14 C15 120.8(2) . . ?
C15 C14 N13 114.8(2) . . ?
C43 C42 C47 120.0(2) . . ?
C41 C42 C43 119.7(2) . . ?
C41 C42 C47 120.2(2) . . ?
C27 C28 N36 116.6(2) . . ?
C29 C28 N36 123.2(2) . . ?
C29 C28 C27 120.2(2) . . ?
C39 C40 C41 120.3(2) . . ?
C14 C19 C20 122.4(2) . . ?
C14 C19 C18 118.1(2) . . ?
C18 C19 C20 119.1(2) . . ?
N26 C27 C28 119.9(2) . . ?
N26 C27 C32 121.9(2) . . ?
C32 C27 C28 118.2(2) . . ?
C8 C7 C2 117.9(2) . . ?
C8 C7 C6 123.4(2) . . ?
C6 C7 C2 118.7(3) . . ?
N11 C2 C7 121.8(2) . . ?
N11 C2 C3 119.2(2) . . ?
C7 C2 C3 119.0(2) . . ?
C16 C17 C18 120.5(2) . . ?
N12 C3 C2 114.6(2) . . ?
C4 C3 N12 124.9(2) . . ?
C4 C3 C2 120.5(2) . . ?
C33 C32 C27 117.6(2) . . ?
C33 C32 C31 122.6(2) . . ?
C31 C32 C27 119.8(2) . . ?
C19 C18 C23 120.0(2) . . ?
C17 C18 C19 120.8(2) . . ?
C17 C18 C23 119.1(2) . . ?
O24 C23 C18 123.9(2) . . ?
C40 C41 C42 120.4(2) . . ?
C9 C8 C7 119.5(2) . . ?
C40 C39 C38 119.4(2) . . ?
C16 C15 C14 120.0(2) . . ?
C3 C4 C5 119.8(3) . . ?
C5 C6 C7 120.8(2) . . ?
N26 C35 C34 124.3(2) . . ?
C17 C16 C15 119.7(2) . . ?
C34 C33 C32 119.8(2) . . ?
C28 C29 C30 120.8(2) . . ?
C30 C31 C32 120.6(2) . . ?
N11 C10 C9 123.4(2) . . ?
C31 C30 C29 120.3(2) . . ?
C33 C34 C35 118.6(2) . . ?
O48 C47 C42 124.0(2) . . ?
C6 C5 C4 121.0(2) . . ?
C8 C9 C10 119.0(3) . . ?

_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 1.778
_oxdiff_exptl_absorpt_empirical_full_min 0.748
####################################################################### 
# 
# 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_E-1-Co2
_database_code_depnum_ccdc_archive 'CCDC 2305273'
loop_
_audit_author_name
_audit_author_address
lvyouming
;FUJIAN INSTITUTE OF RESEARCH ON THE STRUCTURE
China
;
_audit_update_record             
;
2023-11-02 deposited with the CCDC.	2024-01-18 downloaded from the CCDC.
;
_audit_creation_date             2023-09-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H20 Co N6 O6, H2 O'
_chemical_formula_sum            'C34 H22 Co N6 O7'
_chemical_formula_weight         685.50
_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 0.0137 0.0067 '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'
Co Co -0.6628 2.9049 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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                   10.3354(4)
_cell_length_b                   10.6777(4)
_cell_length_c                   13.1615(3)
_cell_angle_alpha                97.249(2)
_cell_angle_beta                 95.452(2)
_cell_angle_gamma                92.065(3)
_cell_volume                     1432.65(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6131
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      51.6710
_cell_measurement_theta_min      3.3480
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.640
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       granular
_exptl_crystal_F_000             702
_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  0.0424
_diffrn_reflns_av_unetI/netI     0.0468
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18406
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.375
_diffrn_reflns_theta_min         2.958
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       ?
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5375
_reflns_number_total             6332
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.861
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         6332
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0482
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0844P)²+0.3130P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1292
_refine_ls_wR_factor_ref         0.1356
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 O48-H48A = O48-H48B
 0.87 with sigma of 0.02
 H48A-H48B
 1.38 with sigma of 0.04
2. Rigid bond restraints
 C46, O47
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.001
3.a Aromatic/amide H refined with riding coordinates:
 C34(H34), C11(H11), C42(H42), C46(H46), C33(H33), C19(H19), C17(H17),
 C41(H41), C30(H30), C5(H5), C18(H18), C10(H10), C23(H23), C6(H6), C29(H29),
 C28(H28), C32(H32), C40(H40), C7(H7), C9(H9)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
Co1 Co 0.36724(3) 0.74750(3) 0.72894(2) 0.01550(12) Uani 1 1 d . . . . .
O22 O 0.20932(16) 0.63556(16) 0.66708(12) 0.0183(3) Uani 1 1 d . . . . .
O45 O 0.40696(17) 0.92100(16) 0.68468(13) 0.0210(4) Uani 1 1 d . . . . .
O44 O 0.31931(18) 1.10826(16) 0.67767(14) 0.0239(4) Uani 1 1 d . . . . .
O21 O 0.10558(19) 0.44986(17) 0.67090(13) 0.0247(4) Uani 1 1 d . . . . .
N25 N 0.4456(2) 0.79692(19) 0.88105(15) 0.0176(4) Uani 1 1 d . . . . .
O48 O 0.1232(2) 0.2433(2) 0.79316(17) 0.0380(5) Uani 1 1 d D . . . .
H48A H 0.111(4) 0.313(2) 0.765(3) 0.057 Uiso 1 1 d D U . . .
H48B H 0.179(3) 0.208(3) 0.752(3) 0.057 Uiso 1 1 d D U . . .
N35 N 0.2144(2) 0.86340(19) 0.80493(15) 0.0178(4) Uani 1 1 d . . . . .
N2 N 0.5090(2) 0.67385(19) 0.63691(15) 0.0181(4) Uani 1 1 d . . . . .
O24 O -0.1587(2) 0.6851(2) 0.84612(17) 0.0386(5) Uani 1 1 d . . . . .
N13 N 0.3871(2) 0.4936(2) 0.85395(16) 0.0207(4) Uani 1 1 d . . . . .
N36 N 0.1042(2) 0.8920(2) 0.76752(16) 0.0192(4) Uani 1 1 d . . . . .
N12 N 0.4189(2) 0.54527(19) 0.77892(15) 0.0188(4) Uani 1 1 d . . . . .
O47 O 0.2578(2) 0.9842(2) 0.35053(16) 0.0440(6) Uani 1 1 d . U . . .
C20 C 0.1609(2) 0.5503(2) 0.71332(18) 0.0188(5) Uani 1 1 d . . . . .
C34 C 0.5646(2) 0.7695(2) 0.91622(19) 0.0205(5) Uani 1 1 d . . . . .
H34 H 0.619515 0.731829 0.868317 0.025 Uiso 1 1 calc R U . . .
C39 C 0.1734(2) 0.9143(2) 0.49723(19) 0.0200(5) Uani 1 1 d . . . . .
C11 C 0.5446(2) 0.7323(2) 0.56082(19) 0.0211(5) Uani 1 1 d . . . . .
H11 H 0.503870 0.808289 0.549225 0.025 Uiso 1 1 calc R U . . .
C4 C 0.5239(2) 0.4935(2) 0.72894(18) 0.0187(5) Uani 1 1 d . . . . .
C15 C 0.1661(2) 0.5743(2) 0.83034(18) 0.0184(5) Uani 1 1 d . . . . .
C14 C 0.2742(3) 0.5440(2) 0.89410(19) 0.0205(5) Uani 1 1 d . . . . .
C42 C -0.0240(2) 0.8285(2) 0.6049(2) 0.0226(5) Uani 1 1 d . . . . .
H42 H -0.093718 0.804392 0.641554 0.027 Uiso 1 1 calc R U . . .
C3 C 0.5664(2) 0.5627(2) 0.65247(18) 0.0184(5) Uani 1 1 d . . . . .
C37 C 0.0930(2) 0.8799(2) 0.65781(19) 0.0194(5) Uani 1 1 d . . . . .
C27 C 0.2423(2) 0.8896(2) 0.91315(18) 0.0189(5) Uani 1 1 d . . . . .
C26 C 0.3684(2) 0.8550(2) 0.94986(18) 0.0181(5) Uani 1 1 d . . . . .
C38 C 0.1919(2) 0.9244(2) 0.60501(18) 0.0177(5) Uani 1 1 d . . . . .
C46 C 0.2732(3) 0.9688(3) 0.43978(19) 0.0252(5) Uani 1 1 d . U . . .
H46 H 0.355803 0.993455 0.476184 0.030 Uiso 1 1 calc R U . . .
C43 C 0.3153(2) 0.9916(2) 0.66086(17) 0.0178(5) Uani 1 1 d . . . . .
C16 C 0.0573(2) 0.6196(2) 0.87719(19) 0.0209(5) Uani 1 1 d . . . . .
C33 C 0.6135(3) 0.7932(2) 1.0205(2) 0.0243(5) Uani 1 1 d . . . . .
H33 H 0.698611 0.769991 1.042234 0.029 Uiso 1 1 calc R U . . .
C19 C 0.2724(3) 0.5564(2) 1.00095(19) 0.0237(5) Uani 1 1 d . . . . .
H19 H 0.343288 0.529478 1.042866 0.028 Uiso 1 1 calc R U . . .
C17 C 0.0596(3) 0.6391(3) 0.9844(2) 0.0241(5) Uani 1 1 d . . . . .
H17 H -0.012778 0.673731 1.015328 0.029 Uiso 1 1 calc R U . . .
C41 C -0.0379(3) 0.8130(2) 0.4972(2) 0.0247(5) Uani 1 1 d . . . . .
H41 H -0.114919 0.772491 0.460614 0.030 Uiso 1 1 calc R U . . .
C8 C 0.6660(2) 0.5157(2) 0.59298(19) 0.0212(5) Uani 1 1 d . . . . .
C31 C 0.4103(2) 0.8842(2) 1.05617(18) 0.0205(5) Uani 1 1 d . . . . .
C30 C 0.3257(3) 0.9442(3) 1.12274(19) 0.0270(6) Uani 1 1 d . . . . .
H30 H 0.352936 0.963119 1.194217 0.032 Uiso 1 1 calc R U . . .
C5 C 0.5787(3) 0.3809(2) 0.74535(19) 0.0237(5) Uani 1 1 d . . . . .
H5 H 0.547707 0.332907 0.794895 0.028 Uiso 1 1 calc R U . . .
C18 C 0.1671(3) 0.6081(3) 1.0456(2) 0.0263(6) Uani 1 1 d . . . . .
H18 H 0.168573 0.622293 1.118444 0.032 Uiso 1 1 calc R U . . .
C10 C 0.6384(3) 0.6899(3) 0.49578(19) 0.0232(5) Uani 1 1 d . . . . .
H10 H 0.658032 0.734554 0.440674 0.028 Uiso 1 1 calc R U . . .
C23 C -0.0618(3) 0.6440(3) 0.8125(2) 0.0264(6) Uani 1 1 d . . . . .
H23 H -0.062021 0.626296 0.739918 0.032 Uiso 1 1 calc R U . . .
C6 C 0.6805(3) 0.3371(3) 0.6887(2) 0.0276(6) Uani 1 1 d . . . . .
H6 H 0.720197 0.261263 0.702244 0.033 Uiso 1 1 calc R U . . .
C29 C 0.2049(3) 0.9755(3) 1.0854(2) 0.0311(6) Uani 1 1 d . . . . .
H29 H 0.148478 1.015038 1.131184 0.037 Uiso 1 1 calc R U . . .
C28 C 0.1632(3) 0.9495(3) 0.9794(2) 0.0275(6) Uani 1 1 d . . . . .
H28 H 0.079951 0.973636 0.953916 0.033 Uiso 1 1 calc R U . . .
C32 C 0.5375(3) 0.8498(2) 1.08993(19) 0.0236(5) Uani 1 1 d . . . . .
H32 H 0.569242 0.866408 1.160702 0.028 Uiso 1 1 calc R U . . .
C40 C 0.0592(3) 0.8559(2) 0.44386(19) 0.0229(5) Uani 1 1 d . . . . .
H40 H 0.048603 0.845760 0.370744 0.027 Uiso 1 1 calc R U . . .
C7 C 0.7231(3) 0.4025(3) 0.6144(2) 0.0262(6) Uani 1 1 d . . . . .
H7 H 0.791881 0.371521 0.576822 0.031 Uiso 1 1 calc R U . . .
C9 C 0.7010(3) 0.5828(3) 0.5136(2) 0.0243(5) Uani 1 1 d . . . . .
H9 H 0.767617 0.553971 0.472614 0.029 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
Co1 O22 2.0290(17) . ?
Co1 O45 2.0501(18) . ?
Co1 N25 2.083(2) . ?
Co1 N35 2.271(2) . ?
Co1 N2 2.100(2) . ?
Co1 N12 2.399(2) . ?
O22 C20 1.270(3) . ?
O45 C43 1.272(3) . ?
O44 C43 1.236(3) . ?
O21 C20 1.238(3) . ?
N25 C34 1.328(3) . ?
N25 C26 1.369(3) . ?
O48 H48A 0.873(18) . ?
O48 H48B 0.885(18) . ?
N35 N36 1.261(3) . ?
N35 C27 1.416(3) . ?
N2 C11 1.319(3) . ?
N2 C3 1.375(3) . ?
O24 C23 1.208(3) . ?
N13 N12 1.254(3) . ?
N13 C14 1.422(3) . ?
N36 C37 1.427(3) . ?
N12 C4 1.416(3) . ?
O47 C46 1.203(3) . ?
C20 C15 1.525(3) . ?
C34 H34 0.9500 . ?
C34 C33 1.406(3) . ?
C39 C38 1.403(3) . ?
C39 C46 1.479(4) . ?
C39 C40 1.399(4) . ?
C11 H11 0.9500 . ?
C11 C10 1.404(4) . ?
C4 C3 1.414(3) . ?
C4 C5 1.380(3) . ?
C15 C14 1.405(3) . ?
C15 C16 1.405(3) . ?
C14 C19 1.398(3) . ?
C42 H42 0.9500 . ?
C42 C37 1.395(4) . ?
C42 C41 1.399(4) . ?
C3 C8 1.419(3) . ?
C37 C38 1.391(4) . ?
C27 C26 1.425(3) . ?
C27 C28 1.367(4) . ?
C26 C31 1.417(3) . ?
C38 C43 1.519(3) . ?
C46 H46 0.9500 . ?
C16 C17 1.398(3) . ?
C16 C23 1.479(4) . ?
C33 H33 0.9500 . ?
C33 C32 1.359(4) . ?
C19 H19 0.9500 . ?
C19 C18 1.385(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.384(4) . ?
C41 H41 0.9500 . ?
C41 C40 1.374(4) . ?
C8 C7 1.412(4) . ?
C8 C9 1.407(4) . ?
C31 C30 1.409(4) . ?
C31 C32 1.424(4) . ?
C30 H30 0.9500 . ?
C30 C29 1.367(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.406(4) . ?
C18 H18 0.9500 . ?
C10 H10 0.9500 . ?
C10 C9 1.369(4) . ?
C23 H23 0.9500 . ?
C6 H6 0.9500 . ?
C6 C7 1.367(4) . ?
C29 H29 0.9500 . ?
C29 C28 1.410(4) . ?
C28 H28 0.9500 . ?
C32 H32 0.9500 . ?
C40 H40 0.9500 . ?
C7 H7 0.9500 . ?
C9 H9 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
O22 Co1 O45 122.58(7) . . ?
O22 Co1 N25 131.28(8) . . ?
O22 Co1 N35 82.51(7) . . ?
O22 Co1 N2 100.63(7) . . ?
O22 Co1 N12 77.05(7) . . ?
O45 Co1 N25 95.11(8) . . ?
O45 Co1 N35 79.11(7) . . ?
O45 Co1 N2 88.44(8) . . ?
O45 Co1 N12 155.54(7) . . ?
N25 Co1 N35 75.12(7) . . ?
N25 Co1 N2 110.95(8) . . ?
N25 Co1 N12 78.31(7) . . ?
N35 Co1 N12 120.76(7) . . ?
N2 Co1 N35 166.71(8) . . ?
N2 Co1 N12 72.47(8) . . ?
C20 O22 Co1 122.58(15) . . ?
C43 O45 Co1 120.69(16) . . ?
C34 N25 Co1 123.52(17) . . ?
C34 N25 C26 118.0(2) . . ?
C26 N25 Co1 118.41(15) . . ?
H48A O48 H48B 99(3) . . ?
N36 N35 Co1 129.62(16) . . ?
N36 N35 C27 116.8(2) . . ?
C27 N35 Co1 112.84(15) . . ?
C11 N2 Co1 120.75(17) . . ?
C11 N2 C3 117.7(2) . . ?
C3 N2 Co1 121.58(16) . . ?
N12 N13 C14 112.6(2) . . ?
N35 N36 C37 112.4(2) . . ?
N13 N12 Co1 130.05(16) . . ?
N13 N12 C4 116.2(2) . . ?
C4 N12 Co1 111.93(15) . . ?
O22 C20 C15 118.1(2) . . ?
O21 C20 O22 125.3(2) . . ?
O21 C20 C15 116.6(2) . . ?
N25 C34 H34 118.2 . . ?
N25 C34 C33 123.5(2) . . ?
C33 C34 H34 118.2 . . ?
C38 C39 C46 120.1(2) . . ?
C40 C39 C38 120.2(2) . . ?
C40 C39 C46 119.7(2) . . ?
N2 C11 H11 117.7 . . ?
N2 C11 C10 124.5(2) . . ?
C10 C11 H11 117.7 . . ?
C3 C4 N12 114.6(2) . . ?
C5 C4 N12 125.2(2) . . ?
C5 C4 C3 120.2(2) . . ?
C14 C15 C20 121.8(2) . . ?
C14 C15 C16 118.1(2) . . ?
C16 C15 C20 120.0(2) . . ?
C15 C14 N13 122.3(2) . . ?
C19 C14 N13 116.8(2) . . ?
C19 C14 C15 120.8(2) . . ?
C37 C42 H42 120.3 . . ?
C37 C42 C41 119.4(2) . . ?
C41 C42 H42 120.3 . . ?
N2 C3 C4 118.9(2) . . ?
N2 C3 C8 121.5(2) . . ?
C4 C3 C8 119.6(2) . . ?
C42 C37 N36 117.7(2) . . ?
C38 C37 N36 121.5(2) . . ?
C38 C37 C42 120.7(2) . . ?
N35 C27 C26 113.7(2) . . ?
C28 C27 N35 125.6(2) . . ?
C28 C27 C26 120.6(2) . . ?
N25 C26 C27 118.9(2) . . ?
N25 C26 C31 122.4(2) . . ?
C31 C26 C27 118.7(2) . . ?
C39 C38 C43 118.9(2) . . ?
C37 C38 C39 119.1(2) . . ?
C37 C38 C43 121.9(2) . . ?
O47 C46 C39 125.1(3) . . ?
O47 C46 H46 117.5 . . ?
C39 C46 H46 117.5 . . ?
O45 C43 C38 115.9(2) . . ?
O44 C43 O45 125.9(2) . . ?
O44 C43 C38 118.2(2) . . ?
C15 C16 C23 119.7(2) . . ?
C17 C16 C15 120.6(2) . . ?
C17 C16 C23 119.7(2) . . ?
C34 C33 H33 120.4 . . ?
C32 C33 C34 119.1(2) . . ?
C32 C33 H33 120.4 . . ?
C14 C19 H19 120.1 . . ?
C18 C19 C14 119.9(2) . . ?
C18 C19 H19 120.1 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.2(2) . . ?
C18 C17 H17 119.9 . . ?
C42 C41 H41 119.7 . . ?
C40 C41 C42 120.5(2) . . ?
C40 C41 H41 119.7 . . ?
C7 C8 C3 118.7(2) . . ?
C9 C8 C3 118.3(2) . . ?
C9 C8 C7 123.0(2) . . ?
C26 C31 C32 117.2(2) . . ?
C30 C31 C26 119.4(2) . . ?
C30 C31 C32 123.4(2) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 C31 120.6(2) . . ?
C29 C30 H30 119.7 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.0(2) . . ?
C6 C5 H5 120.0 . . ?
C19 C18 H18 119.9 . . ?
C17 C18 C19 120.2(2) . . ?
C17 C18 H18 119.9 . . ?
C11 C10 H10 120.8 . . ?
C9 C10 C11 118.5(2) . . ?
C9 C10 H10 120.8 . . ?
O24 C23 C16 124.2(3) . . ?
O24 C23 H23 117.9 . . ?
C16 C23 H23 117.9 . . ?
C5 C6 H6 119.6 . . ?
C7 C6 C5 120.8(2) . . ?
C7 C6 H6 119.6 . . ?
C30 C29 H29 119.7 . . ?
C30 C29 C28 120.6(2) . . ?
C28 C29 H29 119.7 . . ?
C27 C28 C29 120.2(3) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C33 C32 C31 119.8(2) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 120.0(2) . . ?
C41 C40 H40 120.0 . . ?
C8 C7 H7 119.6 . . ?
C6 C7 C8 120.7(2) . . ?
C6 C7 H7 119.6 . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.4(2) . . ?
C10 C9 H9 120.3 . . ?

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
Co1 O22 C20 O21 -148.6(2) . . . . ?
Co1 O22 C20 C15 33.7(3) . . . . ?
Co1 O45 C43 O44 145.2(2) . . . . ?
Co1 O45 C43 C38 -36.0(3) . . . . ?
Co1 N25 C34 C33 -174.39(19) . . . . ?
Co1 N25 C26 C27 -5.7(3) . . . . ?
Co1 N25 C26 C31 175.58(18) . . . . ?
Co1 N35 N36 C37 -19.5(3) . . . . ?
Co1 N35 C27 C26 8.9(3) . . . . ?
Co1 N35 C27 C28 -175.1(2) . . . . ?
Co1 N2 C11 C10 179.90(19) . . . . ?
Co1 N2 C3 C4 3.2(3) . . . . ?
Co1 N2 C3 C8 -177.37(17) . . . . ?
Co1 N12 C4 C3 -6.9(2) . . . . ?
Co1 N12 C4 C5 177.2(2) . . . . ?
O22 C20 C15 C14 -87.0(3) . . . . ?
O22 C20 C15 C16 97.5(3) . . . . ?
O21 C20 C15 C14 95.2(3) . . . . ?
O21 C20 C15 C16 -80.4(3) . . . . ?
N25 C34 C33 C32 -1.6(4) . . . . ?
N25 C26 C31 C30 179.9(2) . . . . ?
N25 C26 C31 C32 -0.4(4) . . . . ?
N35 N36 C37 C42 139.5(2) . . . . ?
N35 N36 C37 C38 -44.3(3) . . . . ?
N35 C27 C26 N25 -2.8(3) . . . . ?
N35 C27 C26 C31 176.0(2) . . . . ?
N35 C27 C28 C29 -176.9(3) . . . . ?
N2 C11 C10 C9 -2.1(4) . . . . ?
N2 C3 C8 C7 178.5(2) . . . . ?
N2 C3 C8 C9 -3.0(4) . . . . ?
N13 N12 C4 C3 -173.2(2) . . . . ?
N13 N12 C4 C5 10.9(3) . . . . ?
N13 C14 C19 C18 178.2(2) . . . . ?
N36 N35 C27 C26 -179.9(2) . . . . ?
N36 N35 C27 C28 -4.0(4) . . . . ?
N36 C37 C38 C39 -177.5(2) . . . . ?
N36 C37 C38 C43 -1.8(3) . . . . ?
N12 N13 C14 C15 40.7(3) . . . . ?
N12 N13 C14 C19 -142.5(2) . . . . ?
N12 C4 C3 N2 3.1(3) . . . . ?
N12 C4 C3 C8 -176.3(2) . . . . ?
N12 C4 C5 C6 178.1(2) . . . . ?
C20 C15 C14 N13 2.3(4) . . . . ?
C20 C15 C14 C19 -174.4(2) . . . . ?
C20 C15 C16 C17 178.5(2) . . . . ?
C20 C15 C16 C23 -0.1(4) . . . . ?
C34 N25 C26 C27 177.6(2) . . . . ?
C34 N25 C26 C31 -1.1(4) . . . . ?
C34 C33 C32 C31 -0.1(4) . . . . ?
C39 C38 C43 O45 -96.8(3) . . . . ?
C39 C38 C43 O44 82.1(3) . . . . ?
C11 N2 C3 C4 -175.8(2) . . . . ?
C11 N2 C3 C8 3.6(3) . . . . ?
C11 C10 C9 C8 2.7(4) . . . . ?
C4 C3 C8 C7 -2.1(3) . . . . ?
C4 C3 C8 C9 176.4(2) . . . . ?
C4 C5 C6 C7 -2.5(4) . . . . ?
C15 C14 C19 C18 -4.9(4) . . . . ?
C15 C16 C17 C18 -3.1(4) . . . . ?
C15 C16 C23 O24 -178.6(3) . . . . ?
C14 N13 N12 Co1 21.8(3) . . . . ?
C14 N13 N12 C4 -174.9(2) . . . . ?
C14 C15 C16 C17 2.8(4) . . . . ?
C14 C15 C16 C23 -175.8(2) . . . . ?
C14 C19 C18 C17 4.6(4) . . . . ?
C42 C37 C38 C39 -1.4(3) . . . . ?
C42 C37 C38 C43 174.3(2) . . . . ?
C42 C41 C40 C39 0.7(4) . . . . ?
C3 N2 C11 C10 -1.1(4) . . . . ?
C3 C4 C5 C6 2.4(4) . . . . ?
C3 C8 C7 C6 2.1(4) . . . . ?
C3 C8 C9 C10 -0.3(4) . . . . ?
C37 C42 C41 C40 -4.6(4) . . . . ?
C37 C38 C43 O45 87.5(3) . . . . ?
C37 C38 C43 O44 -93.6(3) . . . . ?
C27 N35 N36 C37 171.1(2) . . . . ?
C27 C26 C31 C30 1.2(4) . . . . ?
C27 C26 C31 C32 -179.1(2) . . . . ?
C26 N25 C34 C33 2.1(4) . . . . ?
C26 C27 C28 C29 -1.2(4) . . . . ?
C26 C31 C30 C29 -0.7(4) . . . . ?
C26 C31 C32 C33 0.9(4) . . . . ?
C38 C39 C46 O47 -166.8(3) . . . . ?
C38 C39 C40 C41 2.9(4) . . . . ?
C46 C39 C38 C37 175.8(2) . . . . ?
C46 C39 C38 C43 0.0(3) . . . . ?
C46 C39 C40 C41 -175.4(2) . . . . ?
C16 C15 C14 N13 177.9(2) . . . . ?
C16 C15 C14 C19 1.2(4) . . . . ?
C16 C17 C18 C19 -0.6(4) . . . . ?
C17 C16 C23 O24 2.9(4) . . . . ?
C41 C42 C37 N36 -178.8(2) . . . . ?
C41 C42 C37 C38 4.9(4) . . . . ?
C31 C30 C29 C28 -0.7(4) . . . . ?
C30 C31 C32 C33 -179.4(3) . . . . ?
C30 C29 C28 C27 1.7(5) . . . . ?
C5 C4 C3 N2 179.2(2) . . . . ?
C5 C4 C3 C8 -0.2(4) . . . . ?
C5 C6 C7 C8 0.1(4) . . . . ?
C23 C16 C17 C18 175.4(3) . . . . ?
C28 C27 C26 N25 -179.0(2) . . . . ?
C28 C27 C26 C31 -0.2(4) . . . . ?
C32 C31 C30 C29 179.6(3) . . . . ?
C40 C39 C38 C37 -2.5(3) . . . . ?
C40 C39 C38 C43 -178.3(2) . . . . ?
C40 C39 C46 O47 11.5(4) . . . . ?
C7 C8 C9 C10 178.2(2) . . . . ?
C9 C8 C7 C6 -176.3(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_E-2
_database_code_depnum_ccdc_archive 'CCDC 2305274'
loop_
_audit_author_name
_audit_author_address
lvyouming
;FUJIAN INSTITUTE OF RESEARCH ON THE STRUCTURE
China
;
_audit_update_record             
;
2023-11-02 deposited with the CCDC.	2024-01-18 downloaded from the CCDC.
;
_audit_creation_date             2023-09-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H11 N3 O2'
_chemical_formula_sum            'C16 H11 N3 O2'
_chemical_formula_weight         277.28
_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 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   6.9630(6)
_cell_length_b                   12.2129(10)
_cell_length_c                   15.0009(12)
_cell_angle_alpha                90
_cell_angle_beta                 98.316(8)
_cell_angle_gamma                90
_cell_volume                     1262.24(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7847
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      59.7020
_cell_measurement_theta_min      4.0150
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.519
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39441
_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            red
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             576
_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  0.0496
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14510
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.536
_diffrn_reflns_theta_min         4.075
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -78.00 -11.00   0.50    0.07    --  -78.14  89.00  66.00  134
  2  ω     -2.00  23.00   0.50    0.05    --   -1.41  89.00  66.00   50
  3  ω     59.00 108.00   0.50    0.07    --   75.32  77.00 150.00   98
  4  ω     81.00 129.00   0.50    0.07    --   75.32  89.00  66.00   96
  5  ω     94.00 148.00   0.50    0.07    --   75.32 125.00-120.00  108
  6  ω    -31.00  -4.00   0.50    0.07    --  -78.14  77.00-120.00   54
  7  ω    -87.00 -41.00   0.50    0.07    --  -78.14  77.00-120.00   92
  8  ω    -54.00  -1.00   0.50    0.07    --  -78.14  38.00 -90.00  106
  9  ω    -36.00  22.00   0.50    0.05    --   -1.41 -89.00 -49.00  116
 10  ω     -6.00  29.00   0.50    0.05    --   -1.41 -99.00  60.00   70
 11  ω     25.00 108.00   0.50    0.07    --   75.32-125.00 -30.00  166
 12  ω     67.00 111.00   0.50    0.07    --   75.32-125.00 -90.00   88
 13  ω     46.00  87.00   0.50    0.07    --   75.32-125.00-180.00   82
 14  ω     -8.00  31.00   0.50    0.05    --   -1.41 -99.00-180.00   78
 15  ω     25.00  89.00   0.50    0.07    --   75.32 -89.00 -49.00  128
 16  ω     21.00  60.00   0.50    0.07    --   75.32 -38.00 -60.00   78
 17  ω     21.00 110.00   0.50    0.07    --   75.32-125.00 120.00  178
 18  ω      2.00  70.00   0.50    0.07    --   75.32 -38.00   0.00  136
 19  ω    -11.00  22.00   0.50    0.05    --   -1.41 -57.00  90.00   66
 20  ω    -73.00 -30.00   0.50    0.05    --   -1.41 -57.00  90.00   86
 21  ω   -150.00 -56.00   0.50    0.07    --  -78.14 -57.00   0.00  188
 22  ω   -112.00 -81.00   0.50    0.07    --  -78.14 -89.00 -49.00   62
 23  ω   -149.00-124.00   0.50    0.07    --  -78.14-125.00  90.00   50
 24  ω   -121.00 -93.00   0.50    0.07    --  -78.14-125.00  90.00   56
 25  ω   -145.00 -96.00   0.50    0.07    --  -78.14 -99.00  60.00   98
 26  ω   -133.00-108.00   0.50    0.07    --  -78.14-125.00-150.00   50
 27  ω   -140.00 -95.00   0.50    0.07    --  -78.14 -99.00-180.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0797550000
_diffrn_orient_matrix_UB_12      0.0368223000
_diffrn_orient_matrix_UB_13      0.0809393000
_diffrn_orient_matrix_UB_21      0.1098266000
_diffrn_orient_matrix_UB_22      -0.0902844000
_diffrn_orient_matrix_UB_23      0.0121205000
_diffrn_orient_matrix_UB_31      0.1394092000
_diffrn_orient_matrix_UB_32      0.0500180000
_diffrn_orient_matrix_UB_33      -0.0378467000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2388
_reflns_number_total             2812
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2812
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0589
_refine_ls_restrained_S_all      1.077
_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)+(0.0869P)²+0.8999P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1703
_refine_ls_wR_factor_ref         0.1771
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00D(H00D), C00E(H00E), C00F(H00F), C00G(H00G), C00H(H00H),
 C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L)
1.b Idealised tetrahedral OH refined as rotating group:
 O001(H001)
;
_atom_sites_solution_hydrogens   geom
_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 0.1806(2) 0.46005(11) 0.32530(9) 0.0340(4) Uani 1 1 d . . . . .
H001 H 0.205593 0.462492 0.381747 0.051 Uiso 1 1 calc R U . . .
O002 O 0.0970(2) 0.57317(12) 0.21301(9) 0.0379(4) Uani 1 1 d . . . . .
N003 N 0.2823(2) 0.32513(13) 0.47787(10) 0.0282(4) Uani 1 1 d . . . . .
N004 N 0.2648(2) 0.54041(13) 0.57245(10) 0.0286(4) Uani 1 1 d . . . . .
N005 N 0.2337(2) 0.54356(13) 0.48777(10) 0.0282(4) Uani 1 1 d . . . . .
C006 C 0.3075(3) 0.43717(15) 0.61282(12) 0.0261(4) Uani 1 1 d . . . . .
C007 C 0.3181(3) 0.33289(15) 0.56955(12) 0.0264(4) Uani 1 1 d . . . . .
C008 C 0.1406(3) 0.56011(15) 0.29335(12) 0.0287(4) Uani 1 1 d . . . . .
C009 C 0.3669(3) 0.23959(15) 0.62514(13) 0.0275(4) Uani 1 1 d . . . . .
C00A C 0.1919(3) 0.64941(15) 0.45104(12) 0.0268(4) Uani 1 1 d . . . . .
C00B C 0.1938(3) 0.74343(15) 0.50439(13) 0.0280(4) Uani 1 1 d . . . . .
H00B H 0.221263 0.737892 0.568135 0.034 Uiso 1 1 calc R U . . .
C00C C 0.1498(3) 0.65617(15) 0.35703(12) 0.0276(4) Uani 1 1 d . . . . .
C00D C 0.3418(3) 0.44326(16) 0.70552(13) 0.0305(4) Uani 1 1 d . . . . .
H00D H 0.332614 0.512279 0.733797 0.037 Uiso 1 1 calc R U . . .
C00E C 0.1124(3) 0.75969(16) 0.31819(13) 0.0310(4) Uani 1 1 d . . . . .
H00E H 0.083024 0.766113 0.254564 0.037 Uiso 1 1 calc R U . . .
C00F C 0.3421(3) 0.13103(16) 0.49066(13) 0.0308(4) Uani 1 1 d . . . . .
H00F H 0.349061 0.062920 0.460704 0.037 Uiso 1 1 calc R U . . .
C00G C 0.2944(3) 0.22752(16) 0.44146(13) 0.0299(4) Uani 1 1 d . . . . .
H00G H 0.269171 0.222119 0.377664 0.036 Uiso 1 1 calc R U . . .
C00H C 0.1557(3) 0.84404(16) 0.46427(13) 0.0310(4) Uani 1 1 d . . . . .
H00H H 0.155330 0.907917 0.500377 0.037 Uiso 1 1 calc R U . . .
C00I C 0.1178(3) 0.85217(16) 0.37077(14) 0.0319(4) Uani 1 1 d . . . . .
H00I H 0.095423 0.921933 0.343199 0.038 Uiso 1 1 calc R U . . .
C00J C 0.3783(3) 0.13717(16) 0.58255(13) 0.0309(4) Uani 1 1 d . . . . .
H00J H 0.410926 0.073138 0.617433 0.037 Uiso 1 1 calc R U . . .
C00K C 0.4028(3) 0.25060(16) 0.72015(13) 0.0313(4) Uani 1 1 d . . . . .
H00K H 0.436093 0.188001 0.756739 0.038 Uiso 1 1 calc R U . . .
C00L C 0.3900(3) 0.35059(17) 0.75931(13) 0.0321(4) Uani 1 1 d . . . . .
H00L H 0.413645 0.357462 0.823033 0.039 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 H001 0.8400 . ?
O001 C008 1.327(2) . ?
O002 C008 1.210(2) . ?
N003 C007 1.365(2) . ?
N003 C00G 1.319(2) . ?
N004 N005 1.258(2) . ?
N004 C006 1.412(2) . ?
N005 C00A 1.419(2) . ?
C006 C007 1.436(3) . ?
C006 C00D 1.378(2) . ?
C007 C009 1.424(3) . ?
C008 C00C 1.508(3) . ?
C009 C00J 1.412(3) . ?
C009 C00K 1.417(3) . ?
C00A C00B 1.399(3) . ?
C00A C00C 1.401(3) . ?
C00B H00B 0.9500 . ?
C00B C00H 1.377(3) . ?
C00C C00E 1.401(3) . ?
C00D H00D 0.9500 . ?
C00D C00L 1.402(3) . ?
C00E H00E 0.9500 . ?
C00E C00I 1.375(3) . ?
C00F H00F 0.9500 . ?
C00F C00G 1.405(3) . ?
C00F C00J 1.367(3) . ?
C00G H00G 0.9500 . ?
C00H H00H 0.9500 . ?
C00H C00I 1.393(3) . ?
C00I H00I 0.9500 . ?
C00J H00J 0.9500 . ?
C00K H00K 0.9500 . ?
C00K C00L 1.364(3) . ?
C00L H00L 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
C008 O001 H001 109.5 . . ?
C00G N003 C007 117.82(16) . . ?
N005 N004 C006 117.09(15) . . ?
N004 N005 C00A 114.57(15) . . ?
N004 C006 C007 128.28(16) . . ?
C00D C006 N004 112.31(16) . . ?
C00D C006 C007 119.41(16) . . ?
N003 C007 C006 120.21(16) . . ?
N003 C007 C009 121.86(17) . . ?
C009 C007 C006 117.93(16) . . ?
O001 C008 C00C 120.00(16) . . ?
O002 C008 O001 119.35(17) . . ?
O002 C008 C00C 120.65(17) . . ?
C00J C009 C007 117.92(17) . . ?
C00J C009 C00K 121.71(17) . . ?
C00K C009 C007 120.37(17) . . ?
C00B C00A N005 122.77(16) . . ?
C00B C00A C00C 120.73(17) . . ?
C00C C00A N005 116.49(16) . . ?
C00A C00B H00B 120.1 . . ?
C00H C00B C00A 119.81(17) . . ?
C00H C00B H00B 120.1 . . ?
C00A C00C C008 125.12(17) . . ?
C00E C00C C008 116.76(16) . . ?
C00E C00C C00A 118.12(17) . . ?
C006 C00D H00D 119.0 . . ?
C006 C00D C00L 121.95(18) . . ?
C00L C00D H00D 119.0 . . ?
C00C C00E H00E 119.5 . . ?
C00I C00E C00C 120.99(18) . . ?
C00I C00E H00E 119.5 . . ?
C00G C00F H00F 120.7 . . ?
C00J C00F H00F 120.7 . . ?
C00J C00F C00G 118.61(18) . . ?
N003 C00G C00F 124.41(17) . . ?
N003 C00G H00G 117.8 . . ?
C00F C00G H00G 117.8 . . ?
C00B C00H H00H 120.0 . . ?
C00B C00H C00I 120.02(17) . . ?
C00I C00H H00H 120.0 . . ?
C00E C00I C00H 120.30(18) . . ?
C00E C00I H00I 119.9 . . ?
C00H C00I H00I 119.9 . . ?
C009 C00J H00J 120.3 . . ?
C00F C00J C009 119.38(17) . . ?
C00F C00J H00J 120.3 . . ?
C009 C00K H00K 119.8 . . ?
C00L C00K C009 120.33(17) . . ?
C00L C00K H00K 119.8 . . ?
C00D C00L H00L 120.0 . . ?
C00K C00L C00D 120.01(17) . . ?
C00K C00L H00L 120.0 . . ?

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 C008 C00C C00A -2.4(3) . . . . ?
O001 C008 C00C C00E 177.80(18) . . . . ?
O002 C008 C00C C00A 177.65(19) . . . . ?
O002 C008 C00C C00E -2.2(3) . . . . ?
N003 C007 C009 C00J 0.2(3) . . . . ?
N003 C007 C009 C00K -179.93(17) . . . . ?
N004 N005 C00A C00B 2.8(3) . . . . ?
N004 N005 C00A C00C -177.89(16) . . . . ?
N004 C006 C007 N003 -0.8(3) . . . . ?
N004 C006 C007 C009 179.09(18) . . . . ?
N004 C006 C00D C00L -178.98(18) . . . . ?
N005 N004 C006 C007 -0.9(3) . . . . ?
N005 N004 C006 C00D 179.10(17) . . . . ?
N005 C00A C00B C00H 178.66(18) . . . . ?
N005 C00A C00C C008 1.7(3) . . . . ?
N005 C00A C00C C00E -178.45(17) . . . . ?
C006 N004 N005 C00A -179.93(16) . . . . ?
C006 C007 C009 C00J -179.65(17) . . . . ?
C006 C007 C009 C00K 0.2(3) . . . . ?
C006 C00D C00L C00K -0.4(3) . . . . ?
C007 N003 C00G C00F -0.2(3) . . . . ?
C007 C006 C00D C00L 1.0(3) . . . . ?
C007 C009 C00J C00F -0.2(3) . . . . ?
C007 C009 C00K C00L 0.4(3) . . . . ?
C008 C00C C00E C00I -179.89(18) . . . . ?
C009 C00K C00L C00D -0.3(3) . . . . ?
C00A C00B C00H C00I -0.8(3) . . . . ?
C00A C00C C00E C00I 0.3(3) . . . . ?
C00B C00A C00C C008 -178.95(17) . . . . ?
C00B C00A C00C C00E 0.9(3) . . . . ?
C00B C00H C00I C00E 1.9(3) . . . . ?
C00C C00A C00B C00H -0.6(3) . . . . ?
C00C C00E C00I C00H -1.7(3) . . . . ?
C00D C006 C007 N003 179.26(17) . . . . ?
C00D C006 C007 C009 -0.9(3) . . . . ?
C00G N003 C007 C006 179.83(17) . . . . ?
C00G N003 C007 C009 0.0(3) . . . . ?
C00G C00F C00J C009 0.0(3) . . . . ?
C00J C009 C00K C00L -179.78(18) . . . . ?
C00J C00F C00G N003 0.2(3) . . . . ?
C00K C009 C00J C00F 179.95(18) . . . . ?


_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 4.774
_oxdiff_exptl_absorpt_empirical_full_min 0.420
