# 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_14-tm-20230310_auto
_database_code_depnum_ccdc_archive 'CCDC 2333560'
loop_
_audit_author_name
_audit_author_address
'yuqi mao'
;Tsinghua University
China
;
_audit_update_record             
;
2024-02-18 deposited with the CCDC.	2024-07-01 downloaded from the CCDC.
;
_audit_creation_date             2023-03-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H30 N8 O'
_chemical_formula_sum            'C27 H30 N8 O'
_chemical_formula_weight         482.59
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   10.3425(2)
_cell_length_b                   12.0823(2)
_cell_length_c                   10.7603(2)
_cell_angle_alpha                90
_cell_angle_beta                 111.053(2)
_cell_angle_gamma                90
_cell_volume                     1254.86(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14332
_cell_measurement_temperature    172.99(10)
_cell_measurement_theta_max      77.1510
_cell_measurement_theta_min      4.3640
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.659
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83286
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.55a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            23451
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.012
_diffrn_reflns_theta_min         4.403
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      172.99(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 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -64.00  24.00   0.50    0.35    --  -48.26  63.00 -88.00  176
  2  ω   -119.00 -32.00   0.50    0.35    --  -48.26 -63.00 134.00  174
  3  ω    -72.00 -32.00   0.50    1.39    -- -104.00  63.00 -88.00   80
  4  ω   -175.00 -88.00   0.50    1.39    -- -104.00 -63.00 134.00  174
  5  ω     35.00  76.00   0.50    1.39    --  106.93 -63.00 134.00   82
  6  ω     91.00 178.00   0.50    1.39    --  106.93  63.00 -88.00  174
  7  ω   -119.00 -74.00   0.50    0.35    --  -48.26-125.00 -60.00   90
  8  ω   -120.00 -38.00   0.50    0.35    --  -48.26 -38.00 -30.00  164
  9  ω   -119.00 -74.00   0.50    0.35    --  -48.26-125.00-150.00   90
 10  ω   -119.00 -74.00   0.50    0.35    --  -48.26-125.00 120.00   90
 11  ω    -41.00  24.00   0.50    0.35    --  -48.26  38.00-120.00  130
 12  ω   -120.00 -38.00   0.50    0.35    --  -48.26 -38.00  30.00  164
 13  ω    -24.00  26.00   0.50    0.35    --  -48.26  19.00  30.00  100
 14  ω    -23.00  64.00   0.50    0.35    --   48.26 -63.00 134.00  174
 15  ω     32.00 121.00   0.50    0.35    --   48.26  63.00 -88.00  178
 16  ω   -111.00 -32.00   0.50    1.39    -- -104.00 125.00  60.00  158
 17  ω   -111.00 -32.00   0.50    1.39    -- -104.00 125.00-180.00  158
 18  ω   -175.00 -90.00   0.50    1.39    -- -104.00 -57.00   0.00  170
 19  ω   -103.00 -32.00   0.50    1.39    -- -104.00  77.00 120.00  142
 20  ω   -175.00 -82.00   0.50    1.39    -- -104.00 -77.00  60.00  186
 21  ω   -175.00 -93.00   0.50    1.39    -- -104.00 -19.00 -30.00  164
 22  ω   -175.00 -93.00   0.50    1.39    -- -104.00 -19.00  30.00  164
 23  ω   -175.00 -90.00   0.50    1.39    -- -104.00 -57.00  30.00  170
 24  ω   -103.00 -32.00   0.50    1.39    -- -104.00  77.00-120.00  142
 25  ω   -103.00 -32.00   0.50    1.39    -- -104.00  77.00  30.00  142
 26  ω   -175.00 -93.00   0.50    1.39    -- -104.00 -38.00  90.00  164
 27  ω    -64.00 -32.00   0.50    1.39    -- -104.00  57.00 -90.00   64
 28  ω    -64.00 -32.00   0.50    1.39    -- -104.00  57.00 -60.00   64
 29  ω     35.00  68.00   0.50    1.39    --  106.93 -57.00   0.00   66
 30  ω     96.00 178.00   0.50    1.39    --  106.93  38.00-180.00  164
 31  ω     35.00 106.00   0.50    1.39    --  106.93 -99.00-120.00  142
 32  ω     35.00  68.00   0.50    1.39    --  106.93 -57.00 -90.00   66
 33  ω     96.00 178.00   0.50    1.39    --  106.93  38.00-150.00  164
 34  ω     35.00 106.00   0.50    1.39    --  106.93 -99.00  30.00  142
 35  ω     35.00  68.00   0.50    1.39    --  106.93 -57.00  90.00   66
 36  ω     85.00 178.00   0.50    1.39    --  106.93  77.00 -30.00  186
 37  ω     85.00 178.00   0.50    1.39    --  106.93  77.00   0.00  186
 38  ω     35.00  68.00   0.50    1.39    --  106.93 -57.00-120.00   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1173794000
_diffrn_orient_matrix_UB_12      0.0864129000
_diffrn_orient_matrix_UB_13      0.0432836000
_diffrn_orient_matrix_UB_21      -0.0385045000
_diffrn_orient_matrix_UB_22      0.0367031000
_diffrn_orient_matrix_UB_23      -0.1459973000
_diffrn_orient_matrix_UB_31      -0.1010785000
_diffrn_orient_matrix_UB_32      0.0862520000
_diffrn_orient_matrix_UB_33      0.0187964000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.862
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.934
_reflns_number_gt                4942
_reflns_number_total             5147
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.148
_refine_diff_density_min         -0.159
_refine_diff_density_rms         0.036
_refine_ls_abs_structure_details 
;
 Flack x determined using 2171 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.03(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         5147
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0324
_refine_ls_restrained_S_all      1.034
_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)+(0.0475P)²+0.1914P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0835
_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.a Aromatic/amide H refined with riding coordinates:
 C00G(H00G), C00I(H00I), C00K(H00K), C00M(H00M), C00P(H00P), C00Q(H00Q),
 C00R(H00R), C00S(H00S), C00T(H00T)
2.b Idealised Me refined as rotating group:
 C00U(H00A,H00B,H00C), C00V(H00D,H00E,H00F), C00W(H00H,H00J,H00L), C00X(H00N,
 H00O,H00U), C00Y(H00V,H00W,H00X), C00Z(H00Y,H,HA), C010(H01A,H01B,H01C)
;
_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 0.52280(16) 0.62772(13) 0.49038(17) 0.0340(3) Uani 1 1 d . . . . .
N002 N 0.19810(17) 0.52863(14) 0.27301(17) 0.0232(3) Uani 1 1 d . . . . .
N003 N -0.00203(16) 0.49510(13) 0.32060(16) 0.0224(3) Uani 1 1 d . . . . .
N004 N 0.48339(16) 0.43822(14) 0.67295(16) 0.0237(3) Uani 1 1 d . . . . .
N005 N -0.01998(17) 0.61131(14) 0.14624(17) 0.0255(4) Uani 1 1 d . . . . .
N006 N 0.70027(17) 0.46938(16) 0.66799(17) 0.0286(4) Uani 1 1 d . . . . .
N007 N 0.18168(18) 0.65659(15) 0.09746(18) 0.0278(4) Uani 1 1 d . . . . .
N008 N 0.38930(18) 0.58039(15) 0.22171(18) 0.0277(4) Uani 1 1 d . . . . .
N009 N -0.03264(19) 0.72618(16) -0.02897(19) 0.0342(4) Uani 1 1 d . . . . .
C00A C 0.25129(19) 0.39985(16) 0.64769(19) 0.0231(4) Uani 1 1 d . . . . .
C00B C 0.2516(2) 0.58834(16) 0.19712(19) 0.0232(4) Uani 1 1 d . . . . .
C00C C 0.06277(19) 0.54693(15) 0.24457(18) 0.0201(4) Uani 1 1 d . . . . .
C00D C 0.0456(2) 0.66312(17) 0.0751(2) 0.0255(4) Uani 1 1 d . . . . .
C00E C 0.3950(2) 0.42619(17) 0.73716(19) 0.0237(4) Uani 1 1 d . . . . .
C00F C 0.47721(19) 0.50090(17) 0.3113(2) 0.0234(4) Uani 1 1 d . . . . .
C00G C 0.19701(19) 0.45658(16) 0.52735(19) 0.0221(4) Uani 1 1 d . . . . .
H00G H 0.249863 0.513274 0.506938 0.026 Uiso 1 1 calc R U . . .
C00H C 0.63793(19) 0.44874(18) 0.5281(2) 0.0251(4) Uani 1 1 d . . . . .
C00I C -0.0072(2) 0.34307(17) 0.4657(2) 0.0266(4) Uani 1 1 d . . . . .
H00I H -0.094466 0.321664 0.402644 0.032 Uiso 1 1 calc R U . . .
C00J C 0.6168(2) 0.46004(17) 0.7427(2) 0.0255(4) Uani 1 1 d . . . . .
C00K C 0.5015(2) 0.40053(18) 0.2609(2) 0.0250(4) Uani 1 1 d . . . . .
H00K H 0.453131 0.383925 0.169557 0.030 Uiso 1 1 calc R U . . .
C00L C 0.06541(19) 0.43068(16) 0.43648(18) 0.0210(4) Uani 1 1 d . . . . .
C00M C 0.6602(2) 0.34874(16) 0.4750(2) 0.0256(4) Uani 1 1 d . . . . .
H00M H 0.721611 0.296154 0.531931 0.031 Uiso 1 1 calc R U . . .
C00N C 0.5948(2) 0.32368(17) 0.3404(2) 0.0257(4) Uani 1 1 d . . . . .
C00O C 0.5483(2) 0.52732(17) 0.4453(2) 0.0250(4) Uani 1 1 d . . . . .
C00P C 0.1751(2) 0.31651(18) 0.6792(2) 0.0285(4) Uani 1 1 d . . . . .
H00P H 0.210155 0.280370 0.763154 0.034 Uiso 1 1 calc R U . . .
C00Q C 0.4350(2) 0.43549(19) 0.8743(2) 0.0295(4) Uani 1 1 d . . . . .
H00Q H 0.370411 0.425732 0.917681 0.035 Uiso 1 1 calc R U . . .
C00R C 0.6667(2) 0.47202(19) 0.8823(2) 0.0299(4) Uani 1 1 d . . . . .
H00R H 0.761400 0.488062 0.930859 0.036 Uiso 1 1 calc R U . . .
C00S C 0.0470(2) 0.28702(19) 0.5859(2) 0.0310(5) Uani 1 1 d . . . . .
H00S H -0.003890 0.227992 0.604665 0.037 Uiso 1 1 calc R U . . .
C00T C 0.5731(2) 0.4596(2) 0.9457(2) 0.0336(5) Uani 1 1 d . . . . .
H00T H 0.603499 0.467674 1.039703 0.040 Uiso 1 1 calc R U . . .
C00U C -0.1531(2) 0.50407(19) 0.2795(2) 0.0299(4) Uani 1 1 d . . . . .
H00A H -0.184474 0.572160 0.227932 0.045 Uiso 1 1 calc R U . . .
H00B H -0.178967 0.505967 0.358561 0.045 Uiso 1 1 calc R U . . .
H00C H -0.196698 0.440069 0.224411 0.045 Uiso 1 1 calc R U . . .
C00V C 0.4544(2) 0.65530(19) 0.1558(2) 0.0332(5) Uani 1 1 d . . . . .
H00D H 0.430739 0.632582 0.062833 0.050 Uiso 1 1 calc R U . . .
H00E H 0.555218 0.652914 0.201367 0.050 Uiso 1 1 calc R U . . .
H00F H 0.421215 0.730840 0.158911 0.050 Uiso 1 1 calc R U . . .
C00W C 0.6390(3) 0.69969(19) 0.5417(3) 0.0391(5) Uani 1 1 d . . . . .
H00H H 0.703735 0.685710 0.495641 0.059 Uiso 1 1 calc R U . . .
H00J H 0.685659 0.686115 0.637238 0.059 Uiso 1 1 calc R U . . .
H00L H 0.607593 0.776760 0.527481 0.059 Uiso 1 1 calc R U . . .
C00X C -0.1738(3) 0.7563(2) -0.0471(3) 0.0410(6) Uani 1 1 d . . . . .
H00N H -0.210780 0.704073 0.001350 0.062 Uiso 1 1 calc R U . . .
H00O H -0.230826 0.754021 -0.142139 0.062 Uiso 1 1 calc R U . . .
H00U H -0.175341 0.831294 -0.012918 0.062 Uiso 1 1 calc R U . . .
C00Y C 0.6195(3) 0.21531(19) 0.2833(3) 0.0368(5) Uani 1 1 d . . . . .
H00V H 0.547078 0.162425 0.281632 0.055 Uiso 1 1 calc R U . . .
H00W H 0.710263 0.185857 0.338559 0.055 Uiso 1 1 calc R U . . .
H00X H 0.617243 0.227170 0.192400 0.055 Uiso 1 1 calc R U . . .
C00Z C 0.8505(2) 0.4667(3) 0.7321(2) 0.0415(6) Uani 1 1 d . . . . .
H00Y H 0.878319 0.397943 0.783130 0.062 Uiso 1 1 calc R U . . .
H H 0.881268 0.530184 0.792125 0.062 Uiso 1 1 calc R U . . .
HA H 0.892906 0.470005 0.664067 0.062 Uiso 1 1 calc R U . . .
C010 C 0.0305(3) 0.7838(3) -0.1107(3) 0.0468(6) Uani 1 1 d . . . . .
H01A H 0.063322 0.856537 -0.071654 0.070 Uiso 1 1 calc R U . . .
H01B H -0.037981 0.793453 -0.200678 0.070 Uiso 1 1 calc R U . . .
H01C H 0.108942 0.740567 -0.114963 0.070 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 C00O 1.367(3) . ?
O001 C00W 1.424(3) . ?
N002 C00B 1.348(3) . ?
N002 C00C 1.339(2) . ?
N003 C00C 1.380(2) . ?
N003 C00L 1.422(2) . ?
N003 C00U 1.467(2) . ?
N004 C00E 1.337(3) . ?
N004 C00J 1.339(2) . ?
N005 C00C 1.344(2) . ?
N005 C00D 1.345(3) . ?
N006 C00H 1.431(3) . ?
N006 C00J 1.380(3) . ?
N006 C00Z 1.456(3) . ?
N007 C00B 1.340(3) . ?
N007 C00D 1.342(3) . ?
N008 C00B 1.355(3) . ?
N008 C00F 1.432(3) . ?
N008 C00V 1.456(3) . ?
N009 C00D 1.356(3) . ?
N009 C00X 1.448(3) . ?
N009 C010 1.448(3) . ?
C00A C00E 1.486(3) . ?
C00A C00G 1.393(3) . ?
C00A C00P 1.393(3) . ?
C00E C00Q 1.387(3) . ?
C00F C00K 1.388(3) . ?
C00F C00O 1.399(3) . ?
C00G H00G 0.9500 . ?
C00G C00L 1.397(3) . ?
C00H C00M 1.391(3) . ?
C00H C00O 1.400(3) . ?
C00I H00I 0.9500 . ?
C00I C00L 1.397(3) . ?
C00I C00S 1.387(3) . ?
C00J C00R 1.409(3) . ?
C00K H00K 0.9500 . ?
C00K C00N 1.390(3) . ?
C00M H00M 0.9500 . ?
C00M C00N 1.394(3) . ?
C00N C00Y 1.507(3) . ?
C00P H00P 0.9500 . ?
C00P C00S 1.391(3) . ?
C00Q H00Q 0.9500 . ?
C00Q C00T 1.388(3) . ?
C00R H00R 0.9500 . ?
C00R C00T 1.379(3) . ?
C00S H00S 0.9500 . ?
C00T H00T 0.9500 . ?
C00U H00A 0.9800 . ?
C00U H00B 0.9800 . ?
C00U H00C 0.9800 . ?
C00V H00D 0.9800 . ?
C00V H00E 0.9800 . ?
C00V H00F 0.9800 . ?
C00W H00H 0.9800 . ?
C00W H00J 0.9800 . ?
C00W H00L 0.9800 . ?
C00X H00N 0.9800 . ?
C00X H00O 0.9800 . ?
C00X H00U 0.9800 . ?
C00Y H00V 0.9800 . ?
C00Y H00W 0.9800 . ?
C00Y H00X 0.9800 . ?
C00Z H00Y 0.9800 . ?
C00Z H 0.9800 . ?
C00Z HA 0.9800 . ?
C010 H01A 0.9800 . ?
C010 H01B 0.9800 . ?
C010 H01C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00O O001 C00W 115.86(17) . . ?
C00C N002 C00B 113.31(16) . . ?
C00C N003 C00L 125.34(15) . . ?
C00C N003 C00U 118.62(16) . . ?
C00L N003 C00U 116.03(15) . . ?
C00E N004 C00J 119.34(16) . . ?
C00C N005 C00D 114.11(16) . . ?
C00H N006 C00Z 119.68(17) . . ?
C00J N006 C00H 117.32(15) . . ?
C00J N006 C00Z 120.46(17) . . ?
C00B N007 C00D 114.15(17) . . ?
C00B N008 C00F 123.21(16) . . ?
C00B N008 C00V 119.91(17) . . ?
C00F N008 C00V 116.89(16) . . ?
C00D N009 C00X 121.75(19) . . ?
C00D N009 C010 120.42(19) . . ?
C00X N009 C010 116.72(19) . . ?
C00G C00A C00E 118.17(17) . . ?
C00G C00A C00P 120.52(18) . . ?
C00P C00A C00E 121.22(17) . . ?
N002 C00B N008 118.35(17) . . ?
N007 C00B N002 126.37(18) . . ?
N007 C00B N008 115.28(17) . . ?
N002 C00C N003 118.67(16) . . ?
N002 C00C N005 126.38(17) . . ?
N005 C00C N003 114.95(16) . . ?
N005 C00D N009 117.27(18) . . ?
N007 C00D N005 125.53(18) . . ?
N007 C00D N009 117.19(18) . . ?
N004 C00E C00A 113.51(16) . . ?
N004 C00E C00Q 122.87(18) . . ?
C00Q C00E C00A 123.61(17) . . ?
C00K C00F N008 118.87(18) . . ?
C00K C00F C00O 120.03(18) . . ?
C00O C00F N008 120.82(18) . . ?
C00A C00G H00G 119.8 . . ?
C00A C00G C00L 120.44(17) . . ?
C00L C00G H00G 119.8 . . ?
C00M C00H N006 120.33(18) . . ?
C00M C00H C00O 119.83(18) . . ?
C00O C00H N006 119.75(18) . . ?
C00L C00I H00I 119.7 . . ?
C00S C00I H00I 119.7 . . ?
C00S C00I C00L 120.67(19) . . ?
N004 C00J N006 115.10(17) . . ?
N004 C00J C00R 121.80(18) . . ?
N006 C00J C00R 123.10(17) . . ?
C00F C00K H00K 119.1 . . ?
C00F C00K C00N 121.70(19) . . ?
C00N C00K H00K 119.1 . . ?
C00G C00L N003 122.61(17) . . ?
C00G C00L C00I 118.65(17) . . ?
C00I C00L N003 118.56(17) . . ?
C00H C00M H00M 119.2 . . ?
C00H C00M C00N 121.68(19) . . ?
C00N C00M H00M 119.2 . . ?
C00K C00N C00M 117.73(19) . . ?
C00K C00N C00Y 120.7(2) . . ?
C00M C00N C00Y 121.5(2) . . ?
O001 C00O C00F 118.11(18) . . ?
O001 C00O C00H 122.95(19) . . ?
C00F C00O C00H 118.89(18) . . ?
C00A C00P H00P 120.5 . . ?
C00S C00P C00A 118.99(18) . . ?
C00S C00P H00P 120.5 . . ?
C00E C00Q H00Q 121.3 . . ?
C00E C00Q C00T 117.45(19) . . ?
C00T C00Q H00Q 121.3 . . ?
C00J C00R H00R 121.2 . . ?
C00T C00R C00J 117.58(18) . . ?
C00T C00R H00R 121.2 . . ?
C00I C00S C00P 120.58(19) . . ?
C00I C00S H00S 119.7 . . ?
C00P C00S H00S 119.7 . . ?
C00Q C00T H00T 119.5 . . ?
C00R C00T C00Q 120.95(19) . . ?
C00R C00T H00T 119.5 . . ?
N003 C00U H00A 109.5 . . ?
N003 C00U H00B 109.5 . . ?
N003 C00U H00C 109.5 . . ?
H00A C00U H00B 109.5 . . ?
H00A C00U H00C 109.5 . . ?
H00B C00U H00C 109.5 . . ?
N008 C00V H00D 109.5 . . ?
N008 C00V H00E 109.5 . . ?
N008 C00V H00F 109.5 . . ?
H00D C00V H00E 109.5 . . ?
H00D C00V H00F 109.5 . . ?
H00E C00V H00F 109.5 . . ?
O001 C00W H00H 109.5 . . ?
O001 C00W H00J 109.5 . . ?
O001 C00W H00L 109.5 . . ?
H00H C00W H00J 109.5 . . ?
H00H C00W H00L 109.5 . . ?
H00J C00W H00L 109.5 . . ?
N009 C00X H00N 109.5 . . ?
N009 C00X H00O 109.5 . . ?
N009 C00X H00U 109.5 . . ?
H00N C00X H00O 109.5 . . ?
H00N C00X H00U 109.5 . . ?
H00O C00X H00U 109.5 . . ?
C00N C00Y H00V 109.5 . . ?
C00N C00Y H00W 109.5 . . ?
C00N C00Y H00X 109.5 . . ?
H00V C00Y H00W 109.5 . . ?
H00V C00Y H00X 109.5 . . ?
H00W C00Y H00X 109.5 . . ?
N006 C00Z H00Y 109.5 . . ?
N006 C00Z H 109.5 . . ?
N006 C00Z HA 109.5 . . ?
H00Y C00Z H 109.5 . . ?
H00Y C00Z HA 109.5 . . ?
H C00Z HA 109.5 . . ?
N009 C010 H01A 109.5 . . ?
N009 C010 H01B 109.5 . . ?
N009 C010 H01C 109.5 . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N004 C00E C00Q C00T 0.7(3) . . . . ?
N004 C00J C00R C00T 0.5(3) . . . . ?
N006 C00H C00M C00N 176.34(18) . . . . ?
N006 C00H C00O O001 4.1(3) . . . . ?
N006 C00H C00O C00F -173.46(17) . . . . ?
N006 C00J C00R C00T -179.3(2) . . . . ?
N008 C00F C00K C00N 174.50(17) . . . . ?
N008 C00F C00O O001 5.1(3) . . . . ?
N008 C00F C00O C00H -177.19(17) . . . . ?
C00A C00E C00Q C00T 179.5(2) . . . . ?
C00A C00G C00L N003 171.65(17) . . . . ?
C00A C00G C00L C00I -3.4(3) . . . . ?
C00A C00P C00S C00I -2.9(3) . . . . ?
C00B N002 C00C N003 -176.50(17) . . . . ?
C00B N002 C00C N005 4.3(3) . . . . ?
C00B N007 C00D N005 2.5(3) . . . . ?
C00B N007 C00D N009 -176.58(19) . . . . ?
C00B N008 C00F C00K 93.6(2) . . . . ?
C00B N008 C00F C00O -92.4(2) . . . . ?
C00C N002 C00B N007 -3.1(3) . . . . ?
C00C N002 C00B N008 176.86(17) . . . . ?
C00C N003 C00L C00G 35.8(3) . . . . ?
C00C N003 C00L C00I -149.16(18) . . . . ?
C00C N005 C00D N007 -1.6(3) . . . . ?
C00C N005 C00D N009 177.55(18) . . . . ?
C00D N005 C00C N002 -2.2(3) . . . . ?
C00D N005 C00C N003 178.56(17) . . . . ?
C00D N007 C00B N002 0.0(3) . . . . ?
C00D N007 C00B N008 -179.95(18) . . . . ?
C00E N004 C00J N006 179.07(18) . . . . ?
C00E N004 C00J C00R -0.7(3) . . . . ?
C00E C00A C00G C00L 176.47(17) . . . . ?
C00E C00A C00P C00S -173.2(2) . . . . ?
C00E C00Q C00T C00R -1.0(3) . . . . ?
C00F N008 C00B N002 8.8(3) . . . . ?
C00F N008 C00B N007 -171.22(19) . . . . ?
C00F C00K C00N C00M 2.4(3) . . . . ?
C00F C00K C00N C00Y -179.96(18) . . . . ?
C00G C00A C00E N004 -42.1(2) . . . . ?
C00G C00A C00E C00Q 139.1(2) . . . . ?
C00G C00A C00P C00S 3.2(3) . . . . ?
C00H N006 C00J N004 -3.5(3) . . . . ?
C00H N006 C00J C00R 176.3(2) . . . . ?
C00H C00M C00N C00K -2.5(3) . . . . ?
C00H C00M C00N C00Y 179.87(19) . . . . ?
C00J N004 C00E C00A -178.75(17) . . . . ?
C00J N004 C00E C00Q 0.1(3) . . . . ?
C00J N006 C00H C00M -102.6(2) . . . . ?
C00J N006 C00H C00O 74.0(3) . . . . ?
C00J C00R C00T C00Q 0.4(3) . . . . ?
C00K C00F C00O O001 178.99(17) . . . . ?
C00K C00F C00O C00H -3.3(3) . . . . ?
C00L N003 C00C N002 6.2(3) . . . . ?
C00L N003 C00C N005 -174.43(17) . . . . ?
C00L C00I C00S C00P -0.5(3) . . . . ?
C00M C00H C00O O001 -179.22(18) . . . . ?
C00M C00H C00O C00F 3.2(3) . . . . ?
C00O C00F C00K C00N 0.5(3) . . . . ?
C00O C00H C00M C00N -0.3(3) . . . . ?
C00P C00A C00E N004 134.4(2) . . . . ?
C00P C00A C00E C00Q -44.4(3) . . . . ?
C00P C00A C00G C00L 0.0(3) . . . . ?
C00S C00I C00L N003 -171.59(19) . . . . ?
C00S C00I C00L C00G 3.6(3) . . . . ?
C00U N003 C00C N002 -172.54(17) . . . . ?
C00U N003 C00C N005 6.8(2) . . . . ?
C00U N003 C00L C00G -145.36(19) . . . . ?
C00U N003 C00L C00I 29.6(2) . . . . ?
C00V N008 C00B N002 -170.91(19) . . . . ?
C00V N008 C00B N007 9.0(3) . . . . ?
C00V N008 C00F C00K -86.6(2) . . . . ?
C00V N008 C00F C00O 87.3(2) . . . . ?
C00W O001 C00O C00F -119.5(2) . . . . ?
C00W O001 C00O C00H 62.9(3) . . . . ?
C00X N009 C00D N005 12.8(3) . . . . ?
C00X N009 C00D N007 -168.0(2) . . . . ?
C00Z N006 C00H C00M 59.4(3) . . . . ?
C00Z N006 C00H C00O -123.9(2) . . . . ?
C00Z N006 C00J N004 -165.4(2) . . . . ?
C00Z N006 C00J C00R 14.4(3) . . . . ?
C010 N009 C00D N005 -179.6(2) . . . . ?
C010 N009 C00D N007 -0.4(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 1.740
_oxdiff_exptl_absorpt_empirical_full_min 0.311
####################################################################### 
# 
# 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_5w-20240307-1_auto
_database_code_depnum_ccdc_archive 'CCDC 2338518'
loop_
_audit_author_name
_audit_author_address
'yuqi mao'
;Tsinghua University
China
;
_audit_update_record             
;
2024-03-07 deposited with the CCDC.	2024-07-01 downloaded from the CCDC.
;
_audit_creation_date             2024-03-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C H2 Cl2, C29 H33 N7 O2'
_chemical_formula_sum            'C30 H35 Cl2 N7 O2'
_chemical_formula_weight         596.55
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Cl'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   10.11960(10)
_cell_length_b                   10.25230(10)
_cell_length_c                   15.3641(2)
_cell_angle_alpha                90
_cell_angle_beta                 108.4350(10)
_cell_angle_gamma                90
_cell_volume                     1512.21(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    18506
_cell_measurement_temperature    172.99(10)
_cell_measurement_theta_max      76.6170
_cell_measurement_theta_min      2.9970
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.251
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.55a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29091
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.632
_diffrn_reflns_theta_min         3.032
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      172.99(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 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     34.00  77.00   0.50    0.05    --   47.53  57.00  90.00   86
  2  ω     83.00 177.00   0.50    0.20    --  104.75  77.00 -60.00  188
  3  ω     83.00 177.00   0.50    0.20    --  104.75  77.00 -90.00  188
  4  ω     32.00 120.00   0.50    0.05    --   47.53  62.00-175.00  176
  5  ω     89.00 177.00   0.50    0.20    --  104.75  62.00-175.00  176
  6  ω     91.00 177.00   0.50    0.20    --  104.75  57.00 -60.00  172
  7  ω     94.00 177.00   0.50    0.20    --  104.75  38.00 -30.00  166
  8  ω     91.00 177.00   0.50    0.20    --  104.75  57.00  90.00  172
  9  ω    -25.00  45.00   0.50    0.05    --   47.53 -38.00  90.00  140
 10  ω    -24.00  63.00   0.50    0.05    --   47.53 -62.00  46.00  174
 11  ω     33.00  75.00   0.50    0.20    --  104.75 -62.00  46.00   84
 12  ω     33.00  68.00   0.50    0.20    --  104.75 -57.00 -30.00   70
 13  ω     33.00  68.00   0.50    0.20    --  104.75 -57.00 -90.00   70
 14  ω     33.00  68.00   0.50    0.20    --  104.75 -57.00-120.00   70
 15  ω     33.00  68.00   0.50    0.20    --  104.75 -57.00-180.00   70
 16  ω     33.00 111.00   0.50    0.20    --  104.75-125.00  60.00  156
 17  ω     33.00 111.00   0.50    0.20    --  104.75-125.00 120.00  156
 18  ω     33.00 106.00   0.50    0.20    --  104.75 -99.00 150.00  146
 19  ω     33.00 106.00   0.50    0.20    --  104.75 -99.00 120.00  146
 20  ω     33.00 106.00   0.50    0.20    --  104.75 -99.00-150.00  146
 21  ω   -103.00 -32.00   0.50    0.20    -- -104.00  77.00 -60.00  142
 22  ω    -63.00  25.00   0.50    0.05    --  -47.53  62.00-175.00  176
 23  ω    -71.00 -32.00   0.50    0.20    -- -104.00  62.00-175.00   78
 24  ω    -64.00 -32.00   0.50    0.20    -- -104.00  57.00   0.00   64
 25  ω   -103.00 -32.00   0.50    0.20    -- -104.00  77.00  60.00  142
 26  ω   -103.00 -32.00   0.50    0.20    -- -104.00  77.00 120.00  142
 27  ω    -64.00 -32.00   0.50    0.20    -- -104.00  57.00 150.00   64
 28  ω   -175.00 -93.00   0.50    0.20    -- -104.00 -19.00 120.00  164
 29  ω   -175.00 -88.00   0.50    0.20    -- -104.00 -62.00  46.00  174
 30  ω   -119.00 -32.00   0.50    0.05    --  -47.53 -62.00  46.00  174
 31  ω   -119.00 -34.00   0.50    0.05    --  -47.53 -57.00 -60.00  170
 32  ω   -175.00 -82.00   0.50    0.20    -- -104.00 -77.00 -30.00  186
 33  ω   -175.00 -90.00   0.50    0.20    -- -104.00 -57.00 -60.00  170
 34  ω   -175.00 -93.00   0.50    0.20    -- -104.00 -19.00 -30.00  164
 35  ω   -175.00 -93.00   0.50    0.20    -- -104.00 -19.00 -60.00  164
 36  ω   -175.00 -93.00   0.50    0.20    -- -104.00 -38.00 -90.00  164
 37  ω   -175.00 -93.00   0.50    0.20    -- -104.00 -38.00-120.00  164
 38  ω   -119.00 -73.00   0.50    0.05    --  -47.53-125.00-150.00   92
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0609139000
_diffrn_orient_matrix_UB_12      -0.0470917000
_diffrn_orient_matrix_UB_13      0.0745916000
_diffrn_orient_matrix_UB_21      -0.1208395000
_diffrn_orient_matrix_UB_22      0.0978340000
_diffrn_orient_matrix_UB_23      -0.0346535000
_diffrn_orient_matrix_UB_31      -0.0862512000
_diffrn_orient_matrix_UB_32      -0.1038685000
_diffrn_orient_matrix_UB_33      -0.0664088000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.856
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.953
_reflns_number_gt                5945
_reflns_number_total             6207
_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 1.171.42.55a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.628
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details 
;
 Flack x determined using 2610 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.019(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         6207
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0477
_refine_ls_restrained_S_all      1.050
_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)+(0.0711P)²+0.7308P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1276
_refine_ls_wR_factor_ref         0.1290
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C012(H01P,H01Q)
2.b Aromatic/amide H refined with riding coordinates:
 C00G(H00G), C00M(H00M), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R),
 C00T(H00T), C00U(H00U), C00W(H00W)
2.c Idealised Me refined as rotating group:
 C00X(H00A,H00B,H00C), C00Y(H00D,H00E,H00F), C00Z(H00H,H00I,H00J), C010(H01A,
 H01B,H01C), C011(H01D,H01E,H01F), C013(H01G,H01H,H01I), C014(H01J,H01K,H01L),
 C015(H01M,H01N,H01O)
;
_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
Cl00 Cl 0.3034(3) 0.4477(2) 0.27440(18) 0.1201(8) Uani 1 1 d . . . . .
Cl1 Cl 0.2996(3) 0.5942(3) 0.11660(16) 0.1345(9) Uani 1 1 d . . . . .
O003 O 0.9475(2) 0.3600(2) 0.34692(15) 0.0281(5) Uani 1 1 d . . . . .
O004 O 0.6602(3) 0.7745(2) 0.32271(15) 0.0303(5) Uani 1 1 d . . . . .
N005 N 0.7747(2) 0.3357(2) 0.47804(16) 0.0219(5) Uani 1 1 d . . . . .
N006 N 0.8630(3) 0.6586(3) 0.15123(17) 0.0250(5) Uani 1 1 d . . . . .
N007 N 0.7297(3) 0.6017(2) 0.24978(17) 0.0240(5) Uani 1 1 d . . . . .
N008 N 0.8104(3) 0.4451(3) 0.17066(17) 0.0259(5) Uani 1 1 d . . . . .
N009 N 0.7804(3) 0.8245(3) 0.22996(18) 0.0273(5) Uani 1 1 d . . . . .
N00A N 0.8417(3) 0.1447(2) 0.42542(17) 0.0248(5) Uani 1 1 d . . . . .
N00B N 0.9052(3) 0.8760(3) 0.13205(19) 0.0315(6) Uani 1 1 d . . . . .
C00C C 0.8022(3) 0.5725(3) 0.19122(19) 0.0222(5) Uani 1 1 d . . . . .
C00D C 0.7583(3) 0.4113(3) 0.54520(19) 0.0231(6) Uani 1 1 d . . . . .
C00E C 0.7529(3) 0.3430(3) 0.21162(19) 0.0229(6) Uani 1 1 d . . . . .
C00F C 0.5791(3) 0.1723(3) 0.1921(2) 0.0256(6) Uani 1 1 d . . . . .
C00G C 0.7085(3) 0.5912(3) 0.4321(2) 0.0243(6) Uani 1 1 d . . . . .
H00G H 0.7608 0.5451 0.4004 0.029 Uiso 1 1 calc R U . . .
C00H C 0.8480(3) 0.7835(3) 0.1719(2) 0.0244(6) Uani 1 1 d . . . . .
C00I C 0.7282(3) 0.7281(3) 0.2659(2) 0.0244(6) Uani 1 1 d . . . . .
C00J C 0.8325(3) 0.2173(3) 0.49878(19) 0.0224(6) Uani 1 1 d . . . . .
C00K C 0.8262(3) 0.2975(3) 0.29941(19) 0.0212(5) Uani 1 1 d . . . . .
C00L C 0.6930(3) 0.5398(3) 0.51311(19) 0.0223(6) Uani 1 1 d . . . . .
C00M C 0.5529(3) 0.7251(3) 0.5234(2) 0.0307(7) Uani 1 1 d . . . . .
H00M H 0.4994 0.7708 0.5543 0.037 Uiso 1 1 calc R U . . .
C00N C 0.7727(3) 0.1916(3) 0.33463(19) 0.0218(6) Uani 1 1 d . . . . .
C00O C 0.7985(3) 0.3721(3) 0.6364(2) 0.0279(6) Uani 1 1 d . . . . .
H00O H 0.7853 0.4270 0.6828 0.034 Uiso 1 1 calc R U . . .
C00P C 0.6518(3) 0.1295(3) 0.2807(2) 0.0242(6) Uani 1 1 d . . . . .
H00P H 0.6180 0.0561 0.3048 0.029 Uiso 1 1 calc R U . . .
C00Q C 0.6309(3) 0.2815(3) 0.15970(19) 0.0254(6) Uani 1 1 d . . . . .
H00Q H 0.5816 0.3148 0.1006 0.031 Uiso 1 1 calc R U . . .
C00R C 0.8786(3) 0.1702(3) 0.5898(2) 0.0279(6) Uani 1 1 d . . . . .
H00R H 0.9215 0.0871 0.6039 0.033 Uiso 1 1 calc R U . . .
C00S C 0.6476(3) 0.7082(3) 0.3993(2) 0.0242(6) Uani 1 1 d . . . . .
C00T C 0.6152(3) 0.6078(3) 0.5583(2) 0.0271(6) Uani 1 1 d . . . . .
H00T H 0.6048 0.5737 0.6133 0.033 Uiso 1 1 calc R U . . .
C00U C 0.5679(3) 0.7761(3) 0.4437(2) 0.0297(6) Uani 1 1 d . . . . .
H00U H 0.5247 0.8563 0.4196 0.036 Uiso 1 1 calc R U . . .
C00V C 0.4500(3) 0.1017(3) 0.1299(2) 0.0310(7) Uani 1 1 d . . . . .
C00W C 0.8592(3) 0.2487(3) 0.6573(2) 0.0308(7) Uani 1 1 d . . . . .
H00W H 0.8874 0.2187 0.7190 0.037 Uiso 1 1 calc R U . . .
C00X C 0.8914(4) 0.4040(3) 0.1126(2) 0.0358(8) Uani 1 1 d . . . . .
H00A H 0.9133 0.4801 0.0810 0.054 Uiso 1 1 calc R U . . .
H00B H 0.8376 0.3410 0.0672 0.054 Uiso 1 1 calc R U . . .
H00C H 0.9782 0.3632 0.1504 0.054 Uiso 1 1 calc R U . . .
C00Y C 0.8800(4) 0.0075(3) 0.4377(2) 0.0308(7) Uani 1 1 d . . . . .
H00D H 0.9721 -0.0010 0.4838 0.046 Uiso 1 1 calc R U . . .
H00E H 0.8825 -0.0291 0.3793 0.046 Uiso 1 1 calc R U . . .
H00F H 0.8112 -0.0399 0.4584 0.046 Uiso 1 1 calc R U . . .
C00Z C 0.8982(4) 1.0137(3) 0.1523(3) 0.0409(8) Uani 1 1 d . . . . .
H00H H 0.8356 1.0261 0.1890 0.061 Uiso 1 1 calc R U . . .
H00I H 0.8627 1.0627 0.0948 0.061 Uiso 1 1 calc R U . . .
H00J H 0.9914 1.0453 0.1868 0.061 Uiso 1 1 calc R U . . .
C010 C 0.9835(4) 0.8412(4) 0.0713(3) 0.0403(8) Uani 1 1 d . . . . .
H01A H 1.0781 0.8766 0.0954 0.060 Uiso 1 1 calc R U . . .
H01B H 0.9375 0.8775 0.0102 0.060 Uiso 1 1 calc R U . . .
H01C H 0.9880 0.7460 0.0671 0.060 Uiso 1 1 calc R U . . .
C011 C 1.0688(4) 0.2815(4) 0.3689(3) 0.0437(9) Uani 1 1 d . . . . .
H01D H 1.0667 0.2276 0.3158 0.066 Uiso 1 1 calc R U . . .
H01E H 1.0720 0.2250 0.4210 0.066 Uiso 1 1 calc R U . . .
H01F H 1.1515 0.3375 0.3852 0.066 Uiso 1 1 calc R U . . .
C012 C 0.3926(6) 0.5588(8) 0.2295(5) 0.0836(19) Uani 1 1 d . . . . .
H01P H 0.4847 0.5225 0.2327 0.100 Uiso 1 1 calc R U . . .
H01Q H 0.4081 0.6400 0.2663 0.100 Uiso 1 1 calc R U . . .
C013 C 0.3353(6) 0.1957(6) 0.0879(6) 0.111(3) Uani 1 1 d . . . . .
H01G H 0.3108 0.2420 0.1365 0.167 Uiso 1 1 calc R U . . .
H01H H 0.2537 0.1483 0.0493 0.167 Uiso 1 1 calc R U . . .
H01I H 0.3660 0.2587 0.0503 0.167 Uiso 1 1 calc R U . . .
C014 C 0.4872(6) 0.0352(9) 0.0530(5) 0.106(3) Uani 1 1 d . . . . .
H01J H 0.5208 0.1004 0.0183 0.159 Uiso 1 1 calc R U . . .
H01K H 0.4045 -0.0081 0.0120 0.159 Uiso 1 1 calc R U . . .
H01L H 0.5603 -0.0296 0.0787 0.159 Uiso 1 1 calc R U . . .
C015 C 0.3983(7) -0.0028(9) 0.1801(4) 0.109(3) Uani 1 1 d . . . . .
H01M H 0.4779 -0.0494 0.2217 0.164 Uiso 1 1 calc R U . . .
H01N H 0.3395 -0.0643 0.1356 0.164 Uiso 1 1 calc R U . . .
H01O H 0.3438 0.0373 0.2156 0.164 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
Cl00 C012 1.727(7) . ?
Cl1 C012 1.730(7) . ?
O003 C00K 1.373(3) . ?
O003 C011 1.417(4) . ?
O004 C00I 1.357(4) . ?
O004 C00S 1.399(4) . ?
N005 C00D 1.342(4) . ?
N005 C00J 1.341(4) . ?
N006 C00C 1.333(4) . ?
N006 C00H 1.339(4) . ?
N007 C00C 1.362(4) . ?
N007 C00I 1.321(4) . ?
N008 C00C 1.352(4) . ?
N008 C00E 1.436(4) . ?
N008 C00X 1.452(4) . ?
N009 C00H 1.352(4) . ?
N009 C00I 1.321(4) . ?
N00A C00J 1.378(4) . ?
N00A C00N 1.431(4) . ?
N00A C00Y 1.456(4) . ?
N00B C00H 1.354(4) . ?
N00B C00Z 1.452(4) . ?
N00B C010 1.447(4) . ?
C00D C00L 1.486(4) . ?
C00D C00O 1.390(4) . ?
C00E C00K 1.398(4) . ?
C00E C00Q 1.391(4) . ?
C00F C00P 1.397(4) . ?
C00F C00Q 1.393(4) . ?
C00F C00V 1.535(4) . ?
C00G H00G 0.9500 . ?
C00G C00L 1.405(4) . ?
C00G C00S 1.370(4) . ?
C00J C00R 1.412(4) . ?
C00K C00N 1.396(4) . ?
C00L C00T 1.391(4) . ?
C00M H00M 0.9500 . ?
C00M C00T 1.385(5) . ?
C00M C00U 1.383(5) . ?
C00N C00P 1.396(4) . ?
C00O H00O 0.9500 . ?
C00O C00W 1.399(5) . ?
C00P H00P 0.9500 . ?
C00Q H00Q 0.9500 . ?
C00R H00R 0.9500 . ?
C00R C00W 1.375(5) . ?
C00S C00U 1.397(4) . ?
C00T H00T 0.9500 . ?
C00U H00U 0.9500 . ?
C00V C013 1.490(6) . ?
C00V C014 1.512(6) . ?
C00V C015 1.507(7) . ?
C00W H00W 0.9500 . ?
C00X H00A 0.9800 . ?
C00X H00B 0.9800 . ?
C00X H00C 0.9800 . ?
C00Y H00D 0.9800 . ?
C00Y H00E 0.9800 . ?
C00Y H00F 0.9800 . ?
C00Z H00H 0.9800 . ?
C00Z H00I 0.9800 . ?
C00Z H00J 0.9800 . ?
C010 H01A 0.9800 . ?
C010 H01B 0.9800 . ?
C010 H01C 0.9800 . ?
C011 H01D 0.9800 . ?
C011 H01E 0.9800 . ?
C011 H01F 0.9800 . ?
C012 H01P 0.9900 . ?
C012 H01Q 0.9900 . ?
C013 H01G 0.9800 . ?
C013 H01H 0.9800 . ?
C013 H01I 0.9800 . ?
C014 H01J 0.9800 . ?
C014 H01K 0.9800 . ?
C014 H01L 0.9800 . ?
C015 H01M 0.9800 . ?
C015 H01N 0.9800 . ?
C015 H01O 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00K O003 C011 115.0(2) . . ?
C00I O004 C00S 124.7(2) . . ?
C00J N005 C00D 119.4(2) . . ?
C00C N006 C00H 114.9(3) . . ?
C00I N007 C00C 112.4(3) . . ?
C00C N008 C00E 122.6(2) . . ?
C00C N008 C00X 120.8(3) . . ?
C00E N008 C00X 116.3(3) . . ?
C00I N009 C00H 113.3(3) . . ?
C00J N00A C00N 118.5(2) . . ?
C00J N00A C00Y 120.0(2) . . ?
C00N N00A C00Y 118.6(2) . . ?
C00H N00B C00Z 121.8(3) . . ?
C00H N00B C010 121.2(3) . . ?
C010 N00B C00Z 116.9(3) . . ?
N006 C00C N007 125.6(3) . . ?
N006 C00C N008 117.4(3) . . ?
N008 C00C N007 116.9(3) . . ?
N005 C00D C00L 114.0(2) . . ?
N005 C00D C00O 122.7(3) . . ?
C00O C00D C00L 123.3(3) . . ?
C00K C00E N008 120.1(3) . . ?
C00Q C00E N008 119.2(3) . . ?
C00Q C00E C00K 120.4(3) . . ?
C00P C00F C00V 122.7(3) . . ?
C00Q C00F C00P 117.3(3) . . ?
C00Q C00F C00V 119.9(3) . . ?
C00L C00G H00G 120.3 . . ?
C00S C00G H00G 120.3 . . ?
C00S C00G C00L 119.4(3) . . ?
N006 C00H N009 124.9(3) . . ?
N006 C00H N00B 117.8(3) . . ?
N009 C00H N00B 117.3(3) . . ?
N007 C00I O004 120.2(3) . . ?
N007 C00I N009 128.8(3) . . ?
N009 C00I O004 111.0(3) . . ?
N005 C00J N00A 115.6(2) . . ?
N005 C00J C00R 121.8(3) . . ?
N00A C00J C00R 122.6(3) . . ?
O003 C00K C00E 118.0(3) . . ?
O003 C00K C00N 123.3(2) . . ?
C00N C00K C00E 118.8(3) . . ?
C00G C00L C00D 117.6(3) . . ?
C00T C00L C00D 122.7(3) . . ?
C00T C00L C00G 119.6(3) . . ?
C00T C00M H00M 119.8 . . ?
C00U C00M H00M 119.8 . . ?
C00U C00M C00T 120.5(3) . . ?
C00K C00N N00A 120.6(2) . . ?
C00P C00N N00A 119.5(3) . . ?
C00P C00N C00K 119.9(2) . . ?
C00D C00O H00O 121.3 . . ?
C00D C00O C00W 117.4(3) . . ?
C00W C00O H00O 121.3 . . ?
C00F C00P H00P 119.1 . . ?
C00N C00P C00F 121.9(3) . . ?
C00N C00P H00P 119.1 . . ?
C00E C00Q C00F 121.7(3) . . ?
C00E C00Q H00Q 119.2 . . ?
C00F C00Q H00Q 119.2 . . ?
C00J C00R H00R 121.1 . . ?
C00W C00R C00J 117.7(3) . . ?
C00W C00R H00R 121.1 . . ?
C00G C00S O004 125.9(3) . . ?
C00G C00S C00U 121.2(3) . . ?
C00U C00S O004 112.9(3) . . ?
C00L C00T H00T 119.9 . . ?
C00M C00T C00L 120.1(3) . . ?
C00M C00T H00T 119.9 . . ?
C00M C00U C00S 119.1(3) . . ?
C00M C00U H00U 120.4 . . ?
C00S C00U H00U 120.4 . . ?
C013 C00V C00F 110.9(3) . . ?
C013 C00V C014 107.8(5) . . ?
C013 C00V C015 109.5(5) . . ?
C014 C00V C00F 109.0(3) . . ?
C015 C00V C00F 112.5(3) . . ?
C015 C00V C014 107.0(6) . . ?
C00O C00W H00W 119.5 . . ?
C00R C00W C00O 120.9(3) . . ?
C00R C00W H00W 119.5 . . ?
N008 C00X H00A 109.5 . . ?
N008 C00X H00B 109.5 . . ?
N008 C00X H00C 109.5 . . ?
H00A C00X H00B 109.5 . . ?
H00A C00X H00C 109.5 . . ?
H00B C00X H00C 109.5 . . ?
N00A C00Y H00D 109.5 . . ?
N00A C00Y H00E 109.5 . . ?
N00A C00Y H00F 109.5 . . ?
H00D C00Y H00E 109.5 . . ?
H00D C00Y H00F 109.5 . . ?
H00E C00Y H00F 109.5 . . ?
N00B C00Z H00H 109.5 . . ?
N00B C00Z H00I 109.5 . . ?
N00B C00Z H00J 109.5 . . ?
H00H C00Z H00I 109.5 . . ?
H00H C00Z H00J 109.5 . . ?
H00I C00Z H00J 109.5 . . ?
N00B C010 H01A 109.5 . . ?
N00B C010 H01B 109.5 . . ?
N00B C010 H01C 109.5 . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
O003 C011 H01D 109.5 . . ?
O003 C011 H01E 109.5 . . ?
O003 C011 H01F 109.5 . . ?
H01D C011 H01E 109.5 . . ?
H01D C011 H01F 109.5 . . ?
H01E C011 H01F 109.5 . . ?
Cl00 C012 Cl1 110.6(3) . . ?
Cl00 C012 H01P 109.5 . . ?
Cl00 C012 H01Q 109.5 . . ?
Cl1 C012 H01P 109.5 . . ?
Cl1 C012 H01Q 109.5 . . ?
H01P C012 H01Q 108.1 . . ?
C00V C013 H01G 109.5 . . ?
C00V C013 H01H 109.5 . . ?
C00V C013 H01I 109.5 . . ?
H01G C013 H01H 109.5 . . ?
H01G C013 H01I 109.5 . . ?
H01H C013 H01I 109.5 . . ?
C00V C014 H01J 109.5 . . ?
C00V C014 H01K 109.5 . . ?
C00V C014 H01L 109.5 . . ?
H01J C014 H01K 109.5 . . ?
H01J C014 H01L 109.5 . . ?
H01K C014 H01L 109.5 . . ?
C00V C015 H01M 109.5 . . ?
C00V C015 H01N 109.5 . . ?
C00V C015 H01O 109.5 . . ?
H01M C015 H01N 109.5 . . ?
H01M C015 H01O 109.5 . . ?
H01N C015 H01O 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O003 C00K C00N N00A 1.9(4) . . . . ?
O003 C00K C00N C00P -177.3(3) . . . . ?
O004 C00S C00U C00M -176.7(3) . . . . ?
N005 C00D C00L C00G -25.7(4) . . . . ?
N005 C00D C00L C00T 152.3(3) . . . . ?
N005 C00D C00O C00W 0.4(5) . . . . ?
N005 C00J C00R C00W 1.6(5) . . . . ?
N008 C00E C00K O003 5.0(4) . . . . ?
N008 C00E C00K C00N -175.3(3) . . . . ?
N008 C00E C00Q C00F 172.6(3) . . . . ?
N00A C00J C00R C00W -177.4(3) . . . . ?
N00A C00N C00P C00F 179.0(3) . . . . ?
C00C N006 C00H N009 1.5(4) . . . . ?
C00C N006 C00H N00B -178.8(3) . . . . ?
C00C N007 C00I O004 179.8(2) . . . . ?
C00C N007 C00I N009 3.6(5) . . . . ?
C00C N008 C00E C00K -80.5(4) . . . . ?
C00C N008 C00E C00Q 105.8(3) . . . . ?
C00D N005 C00J N00A 178.2(3) . . . . ?
C00D N005 C00J C00R -0.9(4) . . . . ?
C00D C00L C00T C00M -177.7(3) . . . . ?
C00D C00O C00W C00R 0.4(5) . . . . ?
C00E N008 C00C N006 177.9(3) . . . . ?
C00E N008 C00C N007 -3.4(4) . . . . ?
C00E C00K C00N N00A -177.8(3) . . . . ?
C00E C00K C00N C00P 3.0(4) . . . . ?
C00G C00L C00T C00M 0.3(5) . . . . ?
C00G C00S C00U C00M 1.3(5) . . . . ?
C00H N006 C00C N007 -0.5(4) . . . . ?
C00H N006 C00C N008 178.1(3) . . . . ?
C00H N009 C00I O004 -179.3(2) . . . . ?
C00H N009 C00I N007 -2.7(5) . . . . ?
C00I O004 C00S C00G 4.4(5) . . . . ?
C00I O004 C00S C00U -177.8(3) . . . . ?
C00I N007 C00C N006 -1.7(4) . . . . ?
C00I N007 C00C N008 179.7(3) . . . . ?
C00I N009 C00H N006 -0.1(4) . . . . ?
C00I N009 C00H N00B -179.8(3) . . . . ?
C00J N005 C00D C00L -180.0(2) . . . . ?
C00J N005 C00D C00O -0.2(4) . . . . ?
C00J N00A C00N C00K 73.8(4) . . . . ?
C00J N00A C00N C00P -107.1(3) . . . . ?
C00J C00R C00W C00O -1.3(5) . . . . ?
C00K C00E C00Q C00F -1.1(5) . . . . ?
C00K C00N C00P C00F -1.8(4) . . . . ?
C00L C00D C00O C00W -179.8(3) . . . . ?
C00L C00G C00S O004 176.3(3) . . . . ?
C00L C00G C00S C00U -1.4(4) . . . . ?
C00N N00A C00J N005 -8.8(4) . . . . ?
C00N N00A C00J C00R 170.2(3) . . . . ?
C00O C00D C00L C00G 154.4(3) . . . . ?
C00O C00D C00L C00T -27.5(5) . . . . ?
C00P C00F C00Q C00E 2.4(5) . . . . ?
C00P C00F C00V C013 132.4(5) . . . . ?
C00P C00F C00V C014 -109.0(5) . . . . ?
C00P C00F C00V C015 9.5(6) . . . . ?
C00Q C00E C00K O003 178.7(3) . . . . ?
C00Q C00E C00K C00N -1.6(4) . . . . ?
C00Q C00F C00P C00N -0.9(4) . . . . ?
C00Q C00F C00V C013 -49.7(6) . . . . ?
C00Q C00F C00V C014 68.9(6) . . . . ?
C00Q C00F C00V C015 -172.6(5) . . . . ?
C00S O004 C00I N007 32.9(4) . . . . ?
C00S O004 C00I N009 -150.2(3) . . . . ?
C00S C00G C00L C00D 178.7(3) . . . . ?
C00S C00G C00L C00T 0.6(4) . . . . ?
C00T C00M C00U C00S -0.4(5) . . . . ?
C00U C00M C00T C00L -0.4(5) . . . . ?
C00V C00F C00P C00N 177.0(3) . . . . ?
C00V C00F C00Q C00E -175.6(3) . . . . ?
C00X N008 C00C N006 4.5(4) . . . . ?
C00X N008 C00C N007 -176.8(3) . . . . ?
C00X N008 C00E C00K 93.2(3) . . . . ?
C00X N008 C00E C00Q -80.5(4) . . . . ?
C00Y N00A C00J N005 -169.4(3) . . . . ?
C00Y N00A C00J C00R 9.6(4) . . . . ?
C00Y N00A C00N C00K -125.4(3) . . . . ?
C00Y N00A C00N C00P 53.8(4) . . . . ?
C00Z N00B C00H N006 -178.1(3) . . . . ?
C00Z N00B C00H N009 1.7(5) . . . . ?
C010 N00B C00H N006 -1.8(5) . . . . ?
C010 N00B C00H N009 177.9(3) . . . . ?
C011 O003 C00K C00E -118.1(3) . . . . ?
C011 O003 C00K C00N 62.2(4) . . . . ?

_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 1.753
_oxdiff_exptl_absorpt_empirical_full_min 0.525
