# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2023

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

data_n2_rt_auto
_database_code_depnum_ccdc_archive 'CCDC 2215115'
loop_
_audit_author_name
_audit_author_address
N-two
;Fujian Institute of Microbiology
China
;
_audit_update_record             
;
2022-10-25 deposited with the CCDC.	2023-06-05 downloaded from the CCDC.
;
_audit_creation_date             2022-10-10
_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         'C29 H26 N O6 S, 0.55(C2 N)'
_chemical_formula_sum            'C30.10 H26 N1.55 O6 S'
_chemical_formula_weight         537.48
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   17.5736(14)
_cell_length_b                   13.0560(9)
_cell_length_c                   24.5284(18)
_cell_angle_alpha                90
_cell_angle_beta                 103.023(8)
_cell_angle_gamma                90
_cell_volume                     5483.1(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3698
_cell_measurement_temperature    301.2(3)
_cell_measurement_theta_max      29.5150
_cell_measurement_theta_min      2.0320
_shelx_estimated_absorpt_T_max   0.960
_shelx_estimated_absorpt_T_min   0.953
_exptl_absorpt_coefficient_mu    0.163
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82565
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear greenish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2252
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0730
_diffrn_reflns_av_unetI/netI     0.0605
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            17466
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.029
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      301.2(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -6.00  57.00   0.50   10.00    --    0.09  44.00 168.00  126
  2  ω    -68.00  12.00   0.50   10.00    --    0.09 -44.00  17.00  160
  3  ω      5.00  30.00   0.50   10.00    --    0.09 -99.00   0.00   50
  4  ω    -18.00  34.00   0.50   10.00    --    0.09 -99.00 -60.00  104
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0154012000
_diffrn_orient_matrix_UB_12      -0.0018379000
_diffrn_orient_matrix_UB_13      0.0293189000
_diffrn_orient_matrix_UB_21      -0.0316782000
_diffrn_orient_matrix_UB_22      0.0300759000
_diffrn_orient_matrix_UB_23      0.0043817000
_diffrn_orient_matrix_UB_31      -0.0217563000
_diffrn_orient_matrix_UB_32      -0.0452047000
_diffrn_orient_matrix_UB_33      0.0016811000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2928
_reflns_number_total             4714
_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 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_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         0.493
_refine_diff_density_min         -0.205
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         4714
_refine_ls_number_restraints     104
_refine_ls_R_factor_all          0.1143
_refine_ls_R_factor_gt           0.0700
_refine_ls_restrained_S_all      1.049
_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)+(0.0798P)²+7.7217P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1636
_refine_ls_wR_factor_ref         0.1919
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N2-C3
 1.14 with sigma of 0.02
 C3-C4
 1.456 with sigma of 0.01
 C3-N2
 1.137 with sigma of 0.01
 C4-N2
 2.593 with sigma of 0.02
 N2-C4
 2.59 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
N2 \\sim C3 \\sim C4: within 2A with sigma of 0.04 and sigma for terminal atoms
of 0.08 within 2A
Uanis(S01) \\sim Ueq, Uanis(O008) \\sim Ueq, Uanis(C00Z) \\sim Ueq, Uanis(O004)
\\sim Ueq, Uanis(C00G) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C011) \\sim Ueq, Uanis(C00T) \\sim Ueq, Uanis(C010) \\sim Ueq,
Uanis(C00Y) \\sim Ueq, Uanis(O003) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(N2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 N2, C3, C4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(N2)=Sof(C3)=Sof(C4)=1-FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O),
 C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S), C00U(H00U), C00V(H00V),
 C00W(H00W), C00X(H00X)
6.b Idealised Me refined as rotating group:
 C00Y(H00A,H00B,H00C), C00Z(H00D,H00E,H00F), C010(H01A,H01B,H01C), C011(H01D,
 H01E,H01F)
;
_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
S01 S 0.79318(6) 0.58233(9) 0.28253(4) 0.0629(3) Uani 1 1 d . U . . .
O002 O 0.59555(16) 0.36575(19) 0.52601(11) 0.0565(7) Uani 1 1 d . . . . .
O003 O 0.10331(17) 0.3394(2) 0.35836(12) 0.0676(8) Uani 1 1 d . U . . .
O004 O 0.80164(18) 0.4998(3) 0.24596(12) 0.0742(9) Uani 1 1 d . U . . .
O005 O 0.18705(17) 0.2961(2) 0.43978(13) 0.0710(8) Uani 1 1 d . . . . .
O006 O 0.66934(17) 0.3202(2) 0.60944(12) 0.0681(8) Uani 1 1 d . . . . .
N007 N 0.22686(19) 0.3672(3) 0.36549(14) 0.0590(9) Uani 1 1 d . . . . .
O008 O 0.8543(2) 0.6554(3) 0.29710(13) 0.0965(12) Uani 1 1 d . U . . .
C009 C 0.7285(2) 0.3875(3) 0.53594(15) 0.0477(9) Uani 1 1 d . . . . .
C00A C 0.4695(2) 0.4098(3) 0.41998(16) 0.0510(9) Uani 1 1 d . . . . .
C00B C 0.6665(2) 0.3541(3) 0.56381(17) 0.0538(10) Uani 1 1 d . . . . .
C00C C 0.6936(2) 0.4159(3) 0.48352(15) 0.0484(9) Uani 1 1 d . . . . .
C00D C 0.7260(2) 0.4536(3) 0.43656(15) 0.0472(9) Uani 1 1 d . . . . .
C00E C 0.3079(2) 0.3797(3) 0.38731(16) 0.0498(9) Uani 1 1 d . . . . .
C00F C 0.6101(2) 0.4033(3) 0.47646(16) 0.0495(9) Uani 1 1 d . . . . .
C00G C 0.7734(2) 0.5294(3) 0.34425(15) 0.0535(10) Uani 1 1 d . U . . .
C00H C 0.1735(2) 0.3292(3) 0.39315(17) 0.0540(10) Uani 1 1 d . . . . .
C00I C 0.8118(2) 0.3818(3) 0.56393(17) 0.0516(9) Uani 1 1 d . . . . .
C00J C 0.7855(2) 0.5865(3) 0.39262(16) 0.0564(10) Uani 1 1 d . . . . .
H00J H 0.809082 0.650523 0.394175 0.068 Uiso 1 1 calc R U . . .
C00K C 0.3479(2) 0.3528(3) 0.44047(17) 0.0542(10) Uani 1 1 d . . . . .
H00K H 0.321126 0.324406 0.465508 0.065 Uiso 1 1 calc R U . . .
C00L C 0.4277(2) 0.3680(3) 0.45653(17) 0.0545(10) Uani 1 1 d . . . . .
H00L H 0.453969 0.349953 0.492530 0.065 Uiso 1 1 calc R U . . .
C00M C 0.8352(3) 0.3941(3) 0.62123(17) 0.0590(10) Uani 1 1 d . . . . .
H00M H 0.798147 0.406997 0.642120 0.071 Uiso 1 1 calc R U . . .
C00N C 0.4280(2) 0.4373(3) 0.36747(17) 0.0595(10) Uani 1 1 d . . . . .
H00N H 0.454197 0.467023 0.342531 0.071 Uiso 1 1 calc R U . . .
C00O C 0.5536(2) 0.4241(3) 0.43191(17) 0.0548(10) Uani 1 1 d . . . . .
H00O H 0.571381 0.453675 0.402598 0.066 Uiso 1 1 calc R U . . .
C00P C 0.7623(2) 0.5483(3) 0.43877(16) 0.0560(10) Uani 1 1 d . . . . .
H00P H 0.771160 0.586361 0.471644 0.067 Uiso 1 1 calc R U . . .
C00Q C 0.7165(3) 0.3965(3) 0.38797(17) 0.0586(10) Uani 1 1 d . . . . .
H00Q H 0.694119 0.331690 0.386601 0.070 Uiso 1 1 calc R U . . .
C00R C 0.8682(2) 0.3614(3) 0.53366(18) 0.0584(10) Uani 1 1 d . . . . .
H00R H 0.853711 0.353050 0.495050 0.070 Uiso 1 1 calc R U . . .
C00S C 0.7393(3) 0.4332(3) 0.34194(17) 0.0607(11) Uani 1 1 d . . . . .
H00S H 0.731948 0.394126 0.309460 0.073 Uiso 1 1 calc R U . . .
C00T C 0.0324(3) 0.2988(4) 0.37396(19) 0.0673(12) Uani 1 1 d . U . . .
C00U C 0.3489(2) 0.4218(3) 0.35103(17) 0.0597(10) Uani 1 1 d . . . . .
H00U H 0.322679 0.440035 0.315040 0.072 Uiso 1 1 calc R U . . .
C00V C 0.9453(3) 0.3535(3) 0.5609(2) 0.0717(12) Uani 1 1 d . . . . .
H00V H 0.982597 0.339432 0.540394 0.086 Uiso 1 1 calc R U . . .
C00W C 0.9681(3) 0.3659(4) 0.6174(2) 0.0788(14) Uani 1 1 d . . . . .
H00W H 1.020471 0.359788 0.635409 0.095 Uiso 1 1 calc R U . . .
C00X C 0.9130(3) 0.3875(3) 0.6476(2) 0.0748(13) Uani 1 1 d . . . . .
H00X H 0.928323 0.397757 0.686054 0.090 Uiso 1 1 calc R U . . .
C00Y C 0.0205(3) 0.3495(4) 0.4264(2) 0.0815(14) Uani 1 1 d . U . . .
H00A H 0.062263 0.330601 0.457271 0.122 Uiso 1 1 calc R U . . .
H00B H -0.028385 0.327852 0.433752 0.122 Uiso 1 1 calc R U . . .
H00C H 0.020187 0.422531 0.421707 0.122 Uiso 1 1 calc R U . . .
C00Z C 0.7075(3) 0.6479(4) 0.2522(2) 0.0826(14) Uani 1 1 d . U . . .
H00D H 0.701753 0.705869 0.275003 0.124 Uiso 1 1 calc R U . . .
H00E H 0.663594 0.602947 0.249501 0.124 Uiso 1 1 calc R U . . .
H00F H 0.710177 0.670815 0.215518 0.124 Uiso 1 1 calc R U . . .
C010 C 0.0398(3) 0.1836(4) 0.3798(2) 0.0879(16) Uani 1 1 d . U . . .
H01A H 0.049721 0.154965 0.346069 0.132 Uiso 1 1 calc R U . . .
H01B H -0.007853 0.155706 0.386468 0.132 Uiso 1 1 calc R U . . .
H01C H 0.082229 0.167088 0.410716 0.132 Uiso 1 1 calc R U . . .
C011 C -0.0314(3) 0.3300(5) 0.3245(2) 0.112(2) Uani 1 1 d . U . . .
H01D H -0.031560 0.403200 0.320618 0.168 Uiso 1 1 calc R U . . .
H01E H -0.081059 0.307848 0.330376 0.168 Uiso 1 1 calc R U . . .
H01F H -0.022229 0.298905 0.291132 0.168 Uiso 1 1 calc R U . . .
N2 N 0.5398(7) 0.4985(8) 0.2640(5) 0.145(5) Uani 0.550(7) 1 d D U P A 2
C3 C 0.5285(8) 0.4125(8) 0.2595(6) 0.120(5) Uani 0.550(7) 1 d D U P A 2
C4 C 0.5166(12) 0.3035(7) 0.2603(9) 0.135(6) Uani 0.550(7) 1 d D 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
S01 O004 1.431(3) . ?
S01 O008 1.421(3) . ?
S01 C00G 1.769(4) . ?
S01 C00Z 1.745(5) . ?
O002 C00B 1.384(5) . ?
O002 C00F 1.387(4) . ?
O003 C00H 1.339(5) . ?
O003 C00T 1.482(5) . ?
O005 C00H 1.196(4) . ?
O006 C00B 1.194(4) . ?
N007 C00E 1.413(5) . ?
N007 C00H 1.368(5) . ?
C009 C00B 1.477(5) . ?
C009 C00C 1.346(5) . ?
C009 C00I 1.472(5) . ?
C00A C00L 1.392(5) . ?
C00A C00N 1.377(5) . ?
C00A C00O 1.452(5) . ?
C00C C00D 1.480(5) . ?
C00C C00F 1.448(5) . ?
C00D C00P 1.387(5) . ?
C00D C00Q 1.384(5) . ?
C00E C00K 1.380(5) . ?
C00E C00U 1.380(5) . ?
C00F C00O 1.328(5) . ?
C00G C00J 1.377(5) . ?
C00G C00S 1.388(5) . ?
C00I C00M 1.382(5) . ?
C00I C00R 1.392(6) . ?
C00J H00J 0.9300 . ?
C00J C00P 1.379(5) . ?
C00K H00K 0.9300 . ?
C00K C00L 1.383(5) . ?
C00L H00L 0.9300 . ?
C00M H00M 0.9300 . ?
C00M C00X 1.377(6) . ?
C00N H00N 0.9300 . ?
C00N C00U 1.371(6) . ?
C00O H00O 0.9300 . ?
C00P H00P 0.9300 . ?
C00Q H00Q 0.9300 . ?
C00Q C00S 1.367(5) . ?
C00R H00R 0.9300 . ?
C00R C00V 1.372(6) . ?
C00S H00S 0.9300 . ?
C00T C00Y 1.502(6) . ?
C00T C010 1.514(6) . ?
C00T C011 1.510(7) . ?
C00U H00U 0.9300 . ?
C00V H00V 0.9300 . ?
C00V C00W 1.364(6) . ?
C00W H00W 0.9300 . ?
C00W C00X 1.374(7) . ?
C00X H00X 0.9300 . ?
C00Y H00A 0.9600 . ?
C00Y H00B 0.9600 . ?
C00Y H00C 0.9600 . ?
C00Z H00D 0.9600 . ?
C00Z H00E 0.9600 . ?
C00Z H00F 0.9600 . ?
C010 H01A 0.9600 . ?
C010 H01B 0.9600 . ?
C010 H01C 0.9600 . ?
C011 H01D 0.9600 . ?
C011 H01E 0.9600 . ?
C011 H01F 0.9600 . ?
N2 N2 1.41(2) 2_655 ?
N2 C3 1.141(7) . ?
N2 C3 1.650(13) 2_655 ?
C3 C3 1.00(3) 2_655 ?
C3 C4 1.648(14) 2_655 ?
C3 C4 1.439(8) . ?
C4 C4 0.68(3) 2_655 ?

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
O004 S01 C00G 108.08(19) . . ?
O004 S01 C00Z 107.7(2) . . ?
O008 S01 O004 118.9(2) . . ?
O008 S01 C00G 109.30(19) . . ?
O008 S01 C00Z 108.0(3) . . ?
C00Z S01 C00G 103.8(2) . . ?
C00B O002 C00F 108.1(3) . . ?
C00H O003 C00T 120.5(3) . . ?
C00H N007 C00E 126.8(3) . . ?
C00C C009 C00B 107.4(3) . . ?
C00C C009 C00I 130.6(3) . . ?
C00I C009 C00B 122.0(3) . . ?
C00L C00A C00O 125.6(4) . . ?
C00N C00A C00L 117.3(4) . . ?
C00N C00A C00O 117.1(3) . . ?
O002 C00B C009 107.7(3) . . ?
O006 C00B O002 120.7(4) . . ?
O006 C00B C009 131.6(4) . . ?
C009 C00C C00D 131.5(4) . . ?
C009 C00C C00F 108.3(3) . . ?
C00F C00C C00D 120.2(3) . . ?
C00P C00D C00C 121.4(3) . . ?
C00Q C00D C00C 119.9(3) . . ?
C00Q C00D C00P 118.7(3) . . ?
C00K C00E N007 125.7(3) . . ?
C00K C00E C00U 118.8(4) . . ?
C00U C00E N007 115.5(3) . . ?
O002 C00F C00C 108.5(3) . . ?
C00O C00F O002 122.8(4) . . ?
C00O C00F C00C 128.7(4) . . ?
C00J C00G S01 120.3(3) . . ?
C00J C00G C00S 120.4(4) . . ?
C00S C00G S01 119.1(3) . . ?
O003 C00H N007 106.5(3) . . ?
O005 C00H O003 127.0(4) . . ?
O005 C00H N007 126.5(4) . . ?
C00M C00I C009 120.3(4) . . ?
C00M C00I C00R 118.7(4) . . ?
C00R C00I C009 120.9(4) . . ?
C00G C00J H00J 120.2 . . ?
C00G C00J C00P 119.6(4) . . ?
C00P C00J H00J 120.2 . . ?
C00E C00K H00K 120.0 . . ?
C00E C00K C00L 120.0(4) . . ?
C00L C00K H00K 120.0 . . ?
C00A C00L H00L 119.3 . . ?
C00K C00L C00A 121.4(4) . . ?
C00K C00L H00L 119.3 . . ?
C00I C00M H00M 119.8 . . ?
C00X C00M C00I 120.5(4) . . ?
C00X C00M H00M 119.8 . . ?
C00A C00N H00N 119.2 . . ?
C00U C00N C00A 121.7(4) . . ?
C00U C00N H00N 119.2 . . ?
C00A C00O H00O 113.7 . . ?
C00F C00O C00A 132.6(4) . . ?
C00F C00O H00O 113.7 . . ?
C00D C00P H00P 119.7 . . ?
C00J C00P C00D 120.6(4) . . ?
C00J C00P H00P 119.7 . . ?
C00D C00Q H00Q 119.3 . . ?
C00S C00Q C00D 121.4(4) . . ?
C00S C00Q H00Q 119.3 . . ?
C00I C00R H00R 120.1 . . ?
C00V C00R C00I 119.9(4) . . ?
C00V C00R H00R 120.1 . . ?
C00G C00S H00S 120.4 . . ?
C00Q C00S C00G 119.2(4) . . ?
C00Q C00S H00S 120.4 . . ?
O003 C00T C00Y 110.5(4) . . ?
O003 C00T C010 108.7(4) . . ?
O003 C00T C011 102.2(4) . . ?
C00Y C00T C010 112.5(4) . . ?
C00Y C00T C011 110.3(5) . . ?
C011 C00T C010 112.2(4) . . ?
C00E C00U H00U 119.6 . . ?
C00N C00U C00E 120.7(4) . . ?
C00N C00U H00U 119.6 . . ?
C00R C00V H00V 119.4 . . ?
C00W C00V C00R 121.2(4) . . ?
C00W C00V H00V 119.4 . . ?
C00V C00W H00W 120.3 . . ?
C00V C00W C00X 119.4(5) . . ?
C00X C00W H00W 120.3 . . ?
C00M C00X H00X 119.8 . . ?
C00W C00X C00M 120.3(5) . . ?
C00W C00X H00X 119.8 . . ?
C00T C00Y H00A 109.5 . . ?
C00T C00Y H00B 109.5 . . ?
C00T C00Y H00C 109.5 . . ?
H00A C00Y H00B 109.5 . . ?
H00A C00Y H00C 109.5 . . ?
H00B C00Y H00C 109.5 . . ?
S01 C00Z H00D 109.5 . . ?
S01 C00Z H00E 109.5 . . ?
S01 C00Z H00F 109.5 . . ?
H00D C00Z H00E 109.5 . . ?
H00D C00Z H00F 109.5 . . ?
H00E C00Z H00F 109.5 . . ?
C00T C010 H01A 109.5 . . ?
C00T C010 H01B 109.5 . . ?
C00T C010 H01C 109.5 . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
C00T C011 H01D 109.5 . . ?
C00T C011 H01E 109.5 . . ?
C00T C011 H01F 109.5 . . ?
H01D C011 H01E 109.5 . . ?
H01D C011 H01F 109.5 . . ?
H01E C011 H01F 109.5 . . ?
N2 C3 C4 173.8(17) . . ?
N2 C3 C4 160.0(14) . 2_655 ?
C3 C3 N2 100.3(9) 2_655 . ?
C3 C3 C4 82.8(9) 2_655 . ?
C3 C3 C4 60.0(7) 2_655 2_655 ?
C4 C3 C4 24.3(12) . 2_655 ?
C4 C4 C3 95.3(10) 2_655 . ?

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
S01 C00G C00J C00P 173.4(3) . . . . ?
S01 C00G C00S C00Q -173.3(3) . . . . ?
O002 C00F C00O C00A -4.6(7) . . . . ?
O004 S01 C00G C00J 160.5(3) . . . . ?
O004 S01 C00G C00S -25.1(4) . . . . ?
N007 C00E C00K C00L 179.2(4) . . . . ?
N007 C00E C00U C00N -179.7(4) . . . . ?
O008 S01 C00G C00J 29.7(4) . . . . ?
O008 S01 C00G C00S -155.9(4) . . . . ?
C009 C00C C00D C00P -67.6(6) . . . . ?
C009 C00C C00D C00Q 116.1(5) . . . . ?
C009 C00C C00F O002 -0.5(4) . . . . ?
C009 C00C C00F C00O 178.5(4) . . . . ?
C009 C00I C00M C00X 179.2(4) . . . . ?
C009 C00I C00R C00V -178.1(3) . . . . ?
C00A C00N C00U C00E 1.2(6) . . . . ?
C00B O002 C00F C00C 0.0(4) . . . . ?
C00B O002 C00F C00O -179.1(3) . . . . ?
C00B C009 C00C C00D -178.6(4) . . . . ?
C00B C009 C00C C00F 0.8(4) . . . . ?
C00B C009 C00I C00M -31.8(5) . . . . ?
C00B C009 C00I C00R 146.5(4) . . . . ?
C00C C009 C00B O002 -0.8(4) . . . . ?
C00C C009 C00B O006 177.6(4) . . . . ?
C00C C009 C00I C00M 151.9(4) . . . . ?
C00C C009 C00I C00R -29.8(6) . . . . ?
C00C C00D C00P C00J -173.7(4) . . . . ?
C00C C00D C00Q C00S 173.9(4) . . . . ?
C00C C00F C00O C00A 176.6(4) . . . . ?
C00D C00C C00F O002 179.0(3) . . . . ?
C00D C00C C00F C00O -2.0(6) . . . . ?
C00D C00Q C00S C00G 0.7(7) . . . . ?
C00E N007 C00H O003 174.7(3) . . . . ?
C00E N007 C00H O005 -3.5(7) . . . . ?
C00E C00K C00L C00A -0.4(6) . . . . ?
C00F O002 C00B O006 -178.1(4) . . . . ?
C00F O002 C00B C009 0.5(4) . . . . ?
C00F C00C C00D C00P 113.0(4) . . . . ?
C00F C00C C00D C00Q -63.3(5) . . . . ?
C00G C00J C00P C00D -1.0(6) . . . . ?
C00H O003 C00T C00Y 60.7(5) . . . . ?
C00H O003 C00T C010 -63.1(5) . . . . ?
C00H O003 C00T C011 178.1(4) . . . . ?
C00H N007 C00E C00K 1.9(6) . . . . ?
C00H N007 C00E C00U -178.7(4) . . . . ?
C00I C009 C00B O002 -177.9(3) . . . . ?
C00I C009 C00B O006 0.6(6) . . . . ?
C00I C009 C00C C00D -1.9(7) . . . . ?
C00I C009 C00C C00F 177.5(3) . . . . ?
C00I C00M C00X C00W -1.7(6) . . . . ?
C00I C00R C00V C00W -0.4(6) . . . . ?
C00J C00G C00S C00Q 1.1(6) . . . . ?
C00K C00E C00U C00N -0.3(6) . . . . ?
C00L C00A C00N C00U -1.7(6) . . . . ?
C00L C00A C00O C00F 0.5(7) . . . . ?
C00M C00I C00R C00V 0.2(6) . . . . ?
C00N C00A C00L C00K 1.3(6) . . . . ?
C00N C00A C00O C00F -177.7(4) . . . . ?
C00O C00A C00L C00K -176.8(4) . . . . ?
C00O C00A C00N C00U 176.6(4) . . . . ?
C00P C00D C00Q C00S -2.5(6) . . . . ?
C00Q C00D C00P C00J 2.7(6) . . . . ?
C00R C00I C00M C00X 0.8(6) . . . . ?
C00R C00V C00W C00X -0.5(7) . . . . ?
C00S C00G C00J C00P -1.0(6) . . . . ?
C00T O003 C00H O005 -6.1(6) . . . . ?
C00T O003 C00H N007 175.7(3) . . . . ?
C00U C00E C00K C00L -0.2(6) . . . . ?
C00V C00W C00X C00M 1.6(7) . . . . ?
C00Z S01 C00G C00J -85.3(4) . . . . ?
C00Z S01 C00G C00S 89.1(4) . . . . ?
N2 N2 C3 C3 -1(2) 2_655 . . 2_655 ?
N2 N2 C3 C4 8(5) 2_655 . . 2_655 ?
N2 C3 C4 C3 3.1(12) 2_655 . . 2_655 ?
N2 C3 C4 C4 23(5) 2_655 . . 2_655 ?
C3 N2 C3 N2 1(2) 2_655 . . 2_655 ?
C3 N2 C3 C4 10(4) 2_655 . . 2_655 ?
C3 C3 C4 C4 20(5) 2_655 . . 2_655 ?
C4 C3 C4 C3 -20(5) 2_655 . . 2_655 ?

_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 1.303
_oxdiff_exptl_absorpt_empirical_full_min 0.785
