# Supplementary Information (SI) for Sustainable Energy & Fuels.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_exp_180_autored
_database_code_depnum_ccdc_archive 'CCDC 2385359'
loop_
_audit_author_name
_audit_author_address
'tan tiancheng'
;kyoto university
Japan
;
_audit_update_record             
;
2024-09-20 deposited with the CCDC.	2025-01-21 downloaded from the CCDC.
;
_audit_creation_date             2024-08-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(Cl), 2(C18 H34 N)'
_chemical_formula_sum            'C36 H68 Cl2 N2'
_chemical_formula_weight         599.82
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
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'
Cl Cl 0.1484 0.1585 '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'

_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                   6.6435(2)
_cell_length_b                   12.1821(5)
_cell_length_c                   22.1673(7)
_cell_angle_alpha                92.234(3)
_cell_angle_beta                 91.070(2)
_cell_angle_gamma                92.200(2)
_cell_volume                     1790.99(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7049
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      29.1230
_cell_measurement_theta_min      2.4270
_shelx_estimated_absorpt_T_max   0.974
_shelx_estimated_absorpt_T_min   0.923
_exptl_absorpt_coefficient_mu    0.207
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66394
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.64a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.112
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.395
_exptl_crystal_size_mid          0.276
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_unetI/netI     0.0696
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            16411
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.438
_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 0.990
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -82.00 -57.00   0.50    5.00    --   -1.25 154.00 139.00   50
  2  ω    -51.00 -26.00   0.50    5.00    --   -1.25 120.00 -17.00   50
  3  ω    -24.00  26.00   0.50    5.00    --   17.39  77.00-150.00  100
  4  ω    -33.00  35.00   0.50    5.00    --   17.39  38.00   0.00  136
  5  ω     -3.00  37.00   0.50    5.00    --   17.39  57.00  30.00   80
  6  ω    -27.00  40.00   0.50    5.00    --   17.39  38.00 -90.00  134
  7  ω    -12.00  28.00   0.50    5.00    --   17.39  57.00 120.00   80
  8  ω    -24.00  42.00   0.50    5.00    --   17.39  19.00-180.00  132
  9  ω    -17.00  24.00   0.50    5.00    --   17.39  77.00   0.00   82
 10  ω    -16.00  22.00   0.50    5.00    --   17.39  57.00-150.00   76
 11  ω    -25.00  44.00   0.50    5.00    --   17.39  19.00 120.00  138
;
_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      -0.0140185000
_diffrn_orient_matrix_UB_12      0.0163166000
_diffrn_orient_matrix_UB_13      0.0306514000
_diffrn_orient_matrix_UB_21      -0.0245412000
_diffrn_orient_matrix_UB_22      -0.0553219000
_diffrn_orient_matrix_UB_23      0.0067001000
_diffrn_orient_matrix_UB_31      0.1030619000
_diffrn_orient_matrix_UB_32      -0.0085864000
_diffrn_orient_matrix_UB_33      0.0064356000
_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                5101
_reflns_number_total             7216
_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 1.171.43.64a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.64a 64-bit (release 14-03-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.64a (Rigaku OD, 2023)'
_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         0.498
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         7216
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0499
_refine_ls_restrained_S_all      1.041
_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)+(0.0697P)²+0.0815P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1249
_refine_ls_wR_factor_ref         0.1359
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C007(H007), C00D(H00E), C00J(H4), C00K(H00M), C00O(H6), C00Q(H00R)
1.b Secondary CH2 refined with riding coordinates:
 C006(H00A,H00B), C008(H00C,H00D), C00A(H00Z,H), C00B(H00,HA), C00C(H1,HB),
 C00E(H00F,H00G), C00F(H2,HC), C00H(H00K,H00L), C00I(H3,HD), C00L(H5,HE),
 C00M(H00N,H00O), C00P(H00P,H00Q), C00S(H7,HF), C00U(H00V,H00W), C00W(H9,HI),
 C00Y(H00X,H00Y)
1.c Idealised Me refined as rotating group:
 C00G(H00H,H00I,H00J), C00R(H00S,H00T,H00U), C00V(H8,HG,HH), C00X(H10,HJ,HK),
 C00Z(H11,HL,HM), C010(H01A,H01B,H01C), C011(H01J,H01K,H01L), C012(H01M,H01N,
 H01O), C013(H01D,H01E,H01F), C014(H01G,H01H,H01I)
;
_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
Cl01 Cl 1.00042(7) 0.72988(4) 0.32299(3) 0.02883(16) Uani 1 1 d . . . . .
Cl02 Cl 0.48861(7) 0.22617(4) 0.26759(3) 0.02753(16) Uani 1 1 d . . . . .
N003 N 0.9908(2) 0.42680(13) 0.25910(8) 0.0187(4) Uani 1 1 d . . . . .
N004 N 0.5096(2) 0.93287(13) 0.33648(8) 0.0186(4) Uani 1 1 d . . . . .
C005 C 1.0008(3) 0.28788(15) 0.16162(10) 0.0184(4) Uani 1 1 d . . . . .
C006 C 0.9876(3) 0.31010(15) 0.23038(10) 0.0192(5) Uani 1 1 d . . . . .
H00A H 0.861770 0.272437 0.243245 0.023 Uiso 1 1 calc R U . . .
H00B H 1.100259 0.272070 0.249259 0.023 Uiso 1 1 calc R U . . .
C007 C 0.5084(3) 0.68367(16) 0.16203(10) 0.0207(5) Uani 1 1 d . . . . .
H007 H 0.532262 0.603865 0.166663 0.025 Uiso 1 1 calc R U . . .
C008 C 1.0359(3) 0.16182(16) 0.15787(10) 0.0200(5) Uani 1 1 d . . . . .
H00C H 1.161934 0.147015 0.180125 0.024 Uiso 1 1 calc R U . . .
H00D H 0.923389 0.122337 0.177499 0.024 Uiso 1 1 calc R U . . .
C009 C 0.4499(3) 0.86353(16) 0.21891(10) 0.0194(4) Uani 1 1 d . . . . .
C00A C 0.2579(3) 0.87296(16) 0.17885(10) 0.0212(5) Uani 1 1 d . . . . .
H00Z H 0.141360 0.838083 0.198920 0.025 Uiso 1 1 calc R U . . .
H H 0.230347 0.951558 0.174383 0.025 Uiso 1 1 calc R U . . .
C00B C 0.4871(3) 0.73995(15) 0.22521(10) 0.0195(5) Uani 1 1 d . . . . .
H00 H 0.373132 0.704633 0.246275 0.023 Uiso 1 1 calc R U . . .
HA H 0.611458 0.731249 0.249571 0.023 Uiso 1 1 calc R U . . .
C00C C 0.5093(3) 0.81847(16) 0.36313(10) 0.0200(5) Uani 1 1 d . . . . .
H1 H 0.611634 0.776648 0.341100 0.024 Uiso 1 1 calc R U . . .
HB H 0.376903 0.782266 0.352235 0.024 Uiso 1 1 calc R U . . .
C00D C 0.8202(3) 0.26288(17) 0.05963(10) 0.0234(5) Uani 1 1 d . . . . .
H00E H 0.692478 0.276874 0.037106 0.028 Uiso 1 1 calc R U . . .
C00E C 0.8035(3) 0.30545(17) 0.12542(10) 0.0225(5) Uani 1 1 d . . . . .
H00F H 0.689689 0.266186 0.144533 0.027 Uiso 1 1 calc R U . . .
H00G H 0.775714 0.384754 0.126276 0.027 Uiso 1 1 calc R U . . .
C00F C 0.3167(3) 0.69532(17) 0.12336(11) 0.0233(5) Uani 1 1 d . . . . .
H2 H 0.332065 0.658418 0.083220 0.028 Uiso 1 1 calc R U . . .
HC H 0.199887 0.660013 0.143086 0.028 Uiso 1 1 calc R U . . .
C00G C 1.1995(3) 0.47989(16) 0.26023(11) 0.0238(5) Uani 1 1 d . . . . .
H00H H 1.296898 0.427134 0.273684 0.036 Uiso 1 1 calc R U . . .
H00I H 1.204215 0.544380 0.288140 0.036 Uiso 1 1 calc R U . . .
H00J H 1.233127 0.502702 0.219604 0.036 Uiso 1 1 calc R U . . .
C00H C 1.1796(3) 0.34542(17) 0.13028(10) 0.0226(5) Uani 1 1 d . . . . .
H00K H 1.161293 0.425729 0.131041 0.027 Uiso 1 1 calc R U . . .
H00L H 1.306506 0.332010 0.152454 0.027 Uiso 1 1 calc R U . . .
C00I C 0.6292(3) 0.91685(17) 0.18589(11) 0.0237(5) Uani 1 1 d . . . . .
H3 H 0.754523 0.910236 0.210107 0.028 Uiso 1 1 calc R U . . .
HD H 0.606739 0.995983 0.181291 0.028 Uiso 1 1 calc R U . . .
C00J C 0.6519(3) 0.85972(17) 0.12292(11) 0.0243(5) Uani 1 1 d . . . . .
H4 H 0.769005 0.894619 0.102224 0.029 Uiso 1 1 calc R U . . .
C00K C 1.0503(3) 0.11829(17) 0.09247(10) 0.0222(5) Uani 1 1 d . . . . .
H00M H 1.073223 0.037607 0.091881 0.027 Uiso 1 1 calc R U . . .
C00L C 0.4598(3) 0.87149(17) 0.08463(10) 0.0244(5) Uani 1 1 d . . . . .
H5 H 0.435920 0.950284 0.079355 0.029 Uiso 1 1 calc R U . . .
HE H 0.475505 0.835754 0.044197 0.029 Uiso 1 1 calc R U . . .
C00M C 0.8544(3) 0.13877(17) 0.05754(10) 0.0230(5) Uani 1 1 d . . . . .
H00N H 0.739641 0.099135 0.075989 0.028 Uiso 1 1 calc R U . . .
H00O H 0.864313 0.111324 0.015118 0.028 Uiso 1 1 calc R U . . .
C00N C 0.5462(3) 0.80062(17) 0.43091(10) 0.0242(5) Uani 1 1 d . . . . .
C00O C 0.2811(3) 0.81760(17) 0.11611(10) 0.0226(5) Uani 1 1 d . . . . .
H6 H 0.155357 0.825845 0.091452 0.027 Uiso 1 1 calc R U . . .
C00P C 0.9066(3) 0.42517(16) 0.32328(10) 0.0214(5) Uani 1 1 d . . . . .
H00P H 0.765099 0.397059 0.318760 0.026 Uiso 1 1 calc R U . . .
H00Q H 0.901322 0.502978 0.337613 0.026 Uiso 1 1 calc R U . . .
C00Q C 1.1939(3) 0.30169(18) 0.06436(11) 0.0264(5) Uani 1 1 d . . . . .
H00R H 1.309305 0.340314 0.044722 0.032 Uiso 1 1 calc R U . . .
C00R C 0.8526(3) 0.49932(16) 0.22582(11) 0.0243(5) Uani 1 1 d . . . . .
H00S H 0.900920 0.508393 0.184747 0.036 Uiso 1 1 calc R U . . .
H00T H 0.850378 0.571369 0.247014 0.036 Uiso 1 1 calc R U . . .
H00U H 0.716237 0.465513 0.223990 0.036 Uiso 1 1 calc R U . . .
C00S C 0.3872(3) 0.92734(16) 0.27678(10) 0.0213(5) Uani 1 1 d . . . . .
H7 H 0.371309 1.004352 0.265406 0.026 Uiso 1 1 calc R U . . .
HF H 0.251031 0.898048 0.286417 0.026 Uiso 1 1 calc R U . . .
C00T C 1.0000(3) 0.36329(17) 0.37577(10) 0.0242(5) Uani 1 1 d . . . . .
C00U C 0.9970(3) 0.32327(18) 0.02979(11) 0.0274(5) Uani 1 1 d . . . . .
H00V H 0.974685 0.403187 0.030421 0.033 Uiso 1 1 calc R U . . .
H00W H 1.006613 0.296825 -0.012815 0.033 Uiso 1 1 calc R U . . .
C00V C 0.7198(3) 0.97810(17) 0.32739(11) 0.0253(5) Uani 1 1 d . . . . .
H8 H 0.781029 1.001795 0.366542 0.038 Uiso 1 1 calc R U . . .
HG H 0.715279 1.041044 0.301243 0.038 Uiso 1 1 calc R U . . .
HH H 0.800292 0.921004 0.308437 0.038 Uiso 1 1 calc R U . . .
C00W C 0.6887(3) 0.73721(17) 0.13032(11) 0.0249(5) Uani 1 1 d . . . . .
H9 H 0.813442 0.728990 0.154575 0.030 Uiso 1 1 calc R U . . .
HI H 0.705503 0.700428 0.090218 0.030 Uiso 1 1 calc R U . . .
C00X C 0.4029(3) 1.01411(18) 0.37595(11) 0.0285(5) Uani 1 1 d . . . . .
H10 H 0.264895 0.986405 0.382453 0.043 Uiso 1 1 calc R U . . .
HJ H 0.399483 1.084654 0.356241 0.043 Uiso 1 1 calc R U . . .
HK H 0.474747 1.024252 0.414905 0.043 Uiso 1 1 calc R U . . .
C00Y C 1.2270(3) 0.17793(18) 0.06281(11) 0.0271(5) Uani 1 1 d . . . . .
H00X H 1.238041 0.150269 0.020463 0.033 Uiso 1 1 calc R U . . .
H00Y H 1.354051 0.163461 0.084599 0.033 Uiso 1 1 calc R U . . .
C00Z C 0.7415(3) 0.85551(19) 0.45751(11) 0.0307(5) Uani 1 1 d . . . . .
H11 H 0.766432 0.829006 0.498051 0.046 Uiso 1 1 calc R U . . .
HL H 0.728662 0.935420 0.459903 0.046 Uiso 1 1 calc R U . . .
HM H 0.854265 0.837164 0.431573 0.046 Uiso 1 1 calc R U . . .
C010 C 0.9784(4) 0.23809(18) 0.36773(12) 0.0341(6) Uani 1 1 d . . . . .
H01A H 0.841931 0.217088 0.352845 0.051 Uiso 1 1 calc R U . . .
H01B H 1.002563 0.204830 0.406627 0.051 Uiso 1 1 calc R U . . .
H01C H 1.076729 0.212133 0.338577 0.051 Uiso 1 1 calc R U . . .
C011 C 0.5686(4) 0.67513(18) 0.43106(12) 0.0341(6) Uani 1 1 d . . . . .
H01J H 0.685580 0.655110 0.407293 0.051 Uiso 1 1 calc R U . . .
H01K H 0.446872 0.637944 0.413311 0.051 Uiso 1 1 calc R U . . .
H01L H 0.587691 0.652556 0.472666 0.051 Uiso 1 1 calc R U . . .
C012 C 0.3659(3) 0.8281(2) 0.47064(11) 0.0338(6) Uani 1 1 d . . . . .
H01M H 0.383951 0.796735 0.510324 0.051 Uiso 1 1 calc R U . . .
H01N H 0.241408 0.797093 0.451337 0.051 Uiso 1 1 calc R U . . .
H01O H 0.357565 0.908128 0.475552 0.051 Uiso 1 1 calc R U . . .
C013 C 0.8699(4) 0.3981(2) 0.42924(12) 0.0447(7) Uani 1 1 d . . . . .
H01D H 0.890125 0.477278 0.437856 0.067 Uiso 1 1 calc R U . . .
H01E H 0.909032 0.358104 0.464871 0.067 Uiso 1 1 calc R U . . .
H01F H 0.727675 0.381007 0.419102 0.067 Uiso 1 1 calc R U . . .
C014 C 1.2198(4) 0.3958(3) 0.39184(14) 0.0541(8) Uani 1 1 d . . . . .
H01G H 1.306548 0.369780 0.359441 0.081 Uiso 1 1 calc R U . . .
H01H H 1.258469 0.362547 0.429678 0.081 Uiso 1 1 calc R U . . .
H01I H 1.235194 0.476046 0.396700 0.081 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
N003 C006 1.534(2) . ?
N003 C00G 1.506(2) . ?
N003 C00P 1.539(3) . ?
N003 C00R 1.502(2) . ?
N004 C00C 1.535(2) . ?
N004 C00S 1.538(3) . ?
N004 C00V 1.501(2) . ?
N004 C00X 1.502(2) . ?
C005 C006 1.542(3) . ?
C005 C008 1.561(3) . ?
C005 C00E 1.551(3) . ?
C005 C00H 1.546(3) . ?
C007 C00B 1.546(3) . ?
C007 C00F 1.536(3) . ?
C007 C00W 1.537(3) . ?
C008 C00K 1.530(3) . ?
C009 C00A 1.551(3) . ?
C009 C00B 1.546(3) . ?
C009 C00I 1.545(3) . ?
C009 C00S 1.546(3) . ?
C00A C00O 1.535(3) . ?
C00C C00N 1.543(3) . ?
C00D C00E 1.536(3) . ?
C00D C00M 1.537(3) . ?
C00D C00U 1.536(3) . ?
C00F C00O 1.531(3) . ?
C00H C00Q 1.542(3) . ?
C00I C00J 1.548(3) . ?
C00J C00L 1.534(3) . ?
C00J C00W 1.536(3) . ?
C00K C00M 1.536(3) . ?
C00K C00Y 1.529(3) . ?
C00L C00O 1.528(3) . ?
C00N C00Z 1.534(3) . ?
C00N C011 1.542(3) . ?
C00N C012 1.540(3) . ?
C00P C00T 1.544(3) . ?
C00Q C00U 1.540(3) . ?
C00Q C00Y 1.531(3) . ?
C00T C010 1.530(3) . ?
C00T C013 1.536(3) . ?
C00T C014 1.530(3) . ?

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
C006 N003 C00P 110.41(15) . . ?
C00G N003 C006 111.72(14) . . ?
C00G N003 C00P 110.46(17) . . ?
C00R N003 C006 111.55(16) . . ?
C00R N003 C00G 108.22(15) . . ?
C00R N003 C00P 104.21(14) . . ?
C00C N004 C00S 109.57(15) . . ?
C00V N004 C00C 111.78(14) . . ?
C00V N004 C00S 110.95(16) . . ?
C00V N004 C00X 107.96(16) . . ?
C00X N004 C00C 112.06(16) . . ?
C00X N004 C00S 104.27(14) . . ?
C006 C005 C008 101.62(16) . . ?
C006 C005 C00E 114.82(16) . . ?
C006 C005 C00H 116.21(16) . . ?
C00E C005 C008 106.62(16) . . ?
C00H C005 C008 107.18(15) . . ?
C00H C005 C00E 109.38(17) . . ?
N003 C006 C005 122.37(16) . . ?
C00F C007 C00B 110.78(16) . . ?
C00F C007 C00W 109.22(17) . . ?
C00W C007 C00B 109.28(17) . . ?
C00K C008 C005 111.76(17) . . ?
C00B C009 C00A 107.78(16) . . ?
C00I C009 C00A 107.99(17) . . ?
C00I C009 C00B 108.78(15) . . ?
C00I C009 C00S 114.74(17) . . ?
C00S C009 C00A 100.44(15) . . ?
C00S C009 C00B 116.30(17) . . ?
C00O C00A C009 111.69(15) . . ?
C009 C00B C007 109.90(17) . . ?
N004 C00C C00N 122.93(17) . . ?
C00E C00D C00M 109.99(18) . . ?
C00E C00D C00U 109.70(17) . . ?
C00U C00D C00M 109.48(16) . . ?
C00D C00E C005 110.88(16) . . ?
C00O C00F C007 109.05(17) . . ?
C00Q C00H C005 110.51(17) . . ?
C009 C00I C00J 110.21(17) . . ?
C00L C00J C00I 109.99(16) . . ?
C00L C00J C00W 109.39(17) . . ?
C00W C00J C00I 109.43(18) . . ?
C008 C00K C00M 109.97(16) . . ?
C00Y C00K C008 109.00(17) . . ?
C00Y C00K C00M 109.48(18) . . ?
C00O C00L C00J 109.32(17) . . ?
C00K C00M C00D 108.73(17) . . ?
C00Z C00N C00C 114.74(18) . . ?
C00Z C00N C011 107.77(17) . . ?
C00Z C00N C012 110.72(19) . . ?
C011 C00N C00C 101.52(17) . . ?
C012 C00N C00C 113.84(17) . . ?
C012 C00N C011 107.41(18) . . ?
C00F C00O C00A 108.90(18) . . ?
C00L C00O C00A 109.63(17) . . ?
C00L C00O C00F 109.79(16) . . ?
N003 C00P C00T 124.49(16) . . ?
C00U C00Q C00H 109.52(17) . . ?
C00Y C00Q C00H 109.91(18) . . ?
C00Y C00Q C00U 109.27(18) . . ?
N004 C00S C009 124.18(15) . . ?
C010 C00T C00P 113.83(19) . . ?
C010 C00T C013 107.53(19) . . ?
C010 C00T C014 109.0(2) . . ?
C013 C00T C00P 102.39(17) . . ?
C014 C00T C00P 115.34(19) . . ?
C014 C00T C013 108.2(2) . . ?
C00D C00U C00Q 109.30(17) . . ?
C00J C00W C007 109.26(15) . . ?
C00K C00Y C00Q 109.65(16) . . ?

_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 5.576
_oxdiff_exptl_absorpt_empirical_full_min 0.381
