# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_20231013-3x-acetonitrile_autored
_database_code_depnum_ccdc_archive 'CCDC 2498455'
loop_
_audit_author_name
_audit_author_address
'Yoshiaki Shoji'
;Institute of Science Tokyo
Japan
;
_audit_update_record             
;
2025-10-28 deposited with the CCDC.	2026-01-19 downloaded from the CCDC.
;
_audit_creation_date             2024-11-05
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_chemical_formula_moiety         'C78 H50 B2 N2 O2, C2 H3 N'
_chemical_formula_sum            'C80 H53 B2 N3 O2'
_chemical_formula_weight         1109.980
_chemical_oxdiff_formula         'C H O N B'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
B 0.00963 0.00408 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.193200007081
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2ybc (x-z,y,z)'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   18.5760(2)
_cell_length_b                   13.6940(1)
_cell_length_c                   24.8877(3)
_cell_angle_alpha                90
_cell_angle_beta                 111.155(1)
_cell_angle_gamma                90
_cell_volume                     5904.27(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    27086
_cell_measurement_temperature    93.15
_cell_measurement_theta_max      74.5920
_cell_measurement_theta_min      2.5630
_exptl_absorpt_coefficient_mu    0.572
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77357
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_description       prism
_exptl_crystal_F_000             2326.685
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-9 -3 -4 0.0593
-4 7 -6 0.1532
8 3 -14 0.0893
-7 2 15 0.0663
8 1 -15 0.0733
-8 1 15 0.0390
7 -4 -14 0.0805
-8 -2 14 0.0370
7 -4 6 0.0681
9 2 4 0.0716
-9 1 -5 0.0744

_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-9.4158 -2.5673 -3.7913 0.2048 0.8483 0.4883
-4.3663 6.7092 -6.1295 0.1800 0.7540 -0.6317
8.3172 2.7755 -13.8629 -0.8167 0.1953 -0.5430
-7.4053 2.3105 14.8056 0.9721 -0.2337 -0.0189
8.2722 0.5666 -14.9177 -0.9247 0.2217 -0.3096
-7.9565 0.8595 15.0718 0.9613 -0.2308 0.1502
6.7096 -3.5883 -14.1843 -0.9574 0.2304 0.1742
-8.3665 -1.9249 14.3916 0.8660 -0.2073 0.4551
6.9457 -4.4860 6.3271 -0.2198 -0.9170 0.3329
9.4595 2.0105 4.1236 -0.2119 -0.8782 -0.4288
-9.1283 0.5854 -5.3767 0.2317 0.9628 0.1394

_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_Laue_measured_fraction_full 0.9993
_diffrn_reflns_Laue_measured_fraction_max 0.9708
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            56950
_diffrn_reflns_point_group_measured_fraction_full 0.9993
_diffrn_reflns_point_group_measured_fraction_max 0.9708
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         75.06
_diffrn_reflns_theta_min         2.57
_diffrn_ambient_temperature      93.15
_diffrn_detector                 'Rigaku HyPix-6000 area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'HPC area detector'
_diffrn_measured_fraction_theta_full 0.9993
_diffrn_measured_fraction_theta_max 0.9708
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -121.00 -15.00   0.50    1.82    --  -41.30 -24.00 -56.00  212
  2  ω    -27.00  38.00   0.50    1.82    --  -41.30  24.00 108.00  130
  3  ω     14.00 121.00   0.50    1.82    --   41.30  24.00 108.00  214
  4  ω    -38.00  37.00   0.50    1.82    --   41.30 -24.00 -56.00  150
  5  ω   -175.00 -78.00   0.50    7.27    -- -104.00 -24.00 -56.00  194
  6  ω     78.00 178.00   0.50    7.27    --  105.51  24.00 108.00  200
  7  ω    -24.00  39.00   0.50    1.82    --  -41.30  19.00-180.00  126
  8  ω     19.00  93.00   0.50    1.82    --   41.30-125.00-150.00  148
  9  ω    -66.00 -30.00   0.50    7.27    -- -104.00  61.00 -90.00   72
 10  ω    -66.00 -30.00   0.50    7.27    -- -104.00  61.00 120.00   72
 11  ω    -66.00 -30.00   0.50    7.27    -- -104.00  61.00 -60.00   72
 12  ω    -66.00 -30.00   0.50    7.27    -- -104.00  61.00-180.00   72
 13  ω    -66.00 -30.00   0.50    7.27    -- -104.00  61.00-150.00   72
 14  ω    -66.00 -30.00   0.50    7.27    -- -104.00  61.00-120.00   72
 15  ω     31.00  76.00   0.50    7.27    --  105.51 -61.00 -90.00   90
 16  ω     30.00  56.00   0.50    7.27    --  105.51 -45.00  60.00   52
 17  ω     30.00  56.00   0.50    7.27    --  105.51 -45.00   0.00   52
 18  ω     31.00  76.00   0.50    7.27    --  105.51 -61.00 -30.00   90
 19  ω     31.00  76.00   0.50    7.27    --  105.51 -61.00   0.00   90
 20  ω     31.00 107.00   0.50    7.27    --  105.51 -77.00 -90.00  152
 21  ω     30.00  56.00   0.50    7.27    --  105.51 -45.00 -30.00   52
 22  ω     32.00 106.00   0.50    7.27    --  105.51 -94.00-150.00  148
 23  ω     31.00  76.00   0.50    7.27    --  105.51 -61.00  30.00   90
 24  ω     34.00 111.00   0.50    7.27    --  105.51-125.00 -90.00  154
 25  ω     30.00  56.00   0.50    7.27    --  105.51 -45.00 -60.00   52
 26  ω     12.00 116.00   0.50    1.82    --   41.30  77.00 -90.00  208
 27  ω     12.00 107.00   0.50    1.82    --   41.30  77.00  90.00  190
 28  ω     12.00 116.00   0.50    1.82    --   41.30  77.00-180.00  208
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-DW'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0456517000
_diffrn_orient_matrix_UB_12      0.0317275000
_diffrn_orient_matrix_UB_13      0.0378749000
_diffrn_orient_matrix_UB_21      -0.0724154000
_diffrn_orient_matrix_UB_22      0.0155312000
_diffrn_orient_matrix_UB_23      -0.0544269000
_diffrn_orient_matrix_UB_31      -0.0240863000
_diffrn_orient_matrix_UB_32      -0.1067824000
_diffrn_orient_matrix_UB_33      0.0033399000
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_type              PhotonJet-DW
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              -23
_reflns_limit_k_max              17
_reflns_limit_k_min              0
_reflns_limit_l_max              30
_reflns_limit_l_min              -14
_reflns_number_gt                9888
_reflns_number_total             11823
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (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  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.4731
_refine_diff_density_min         -0.4689
_refine_diff_density_rms         0.0565
_refine_ls_d_res_high            0.7979
_refine_ls_d_res_low             17.1672
_refine_ls_goodness_of_fit_ref   1.0531
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    104
_refine_ls_number_parameters     785
_refine_ls_number_reflns         11823
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0539
_refine_ls_restrained_S_all      1.0529
_refine_ls_shift/su_max          0.0036
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0968P)²+1.9997P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1540
_refine_ls_wR_factor_ref         0.1640
_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. Rigid bond restraints
 C01W, C01Q
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C026, C02C
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.001
 C02A, C02B
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.001
 C01Q, C01W
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.001
3.a Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00C(H00C), C00F(H00F), C00J(H00J), C00P(H00P), C00R(H00R),
 C00S(H00S), C00U(H00U), C00V(H00V), C00X(H00X), C00Y(H00Y), C00Z(H00Z),
 C011(H011), C012(H012), C014(H014), C015(H015), C017(H017), C018(H018),
 C019(H019), C01A(H01A), C01B(H01B), C01C(H01C), C01D(H01D), C01E(H01E),
 C01I(H01I), C01K(H01K), C01L(H01L), C01M(H01M), C01N(H01N), C01O(H01O),
 C01P(H01P), C01R(H01R), C01S(H01S), C01T(H01T), C01U(H01U), C01V(H01V),
 C01X(H01X), C01Y(H01Y), C01Z(H01Z), C020(H020), C021(H021), C022(H022),
 C023(H023), C024(H024), C026(H026), C029(H029), C02A(H02A), C02B(H02B),
 C02C(H02C), C02D(H02D)
3.b Idealised Me refined as rotating group:
 C02F(H02e,H02f,H02g)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
_atom_site_refinement_flags_adp
O001 O 0.55953(8) 0.90685(9) 0.25597(6) 0.0461(3) Uani 1.000000 . .
O002 O 0.80312(7) 0.64389(10) 0.38248(6) 0.0456(3) Uani 1.000000 . .
N003 N 0.17788(8) 0.80013(10) 0.11315(6) 0.0332(3) Uani 1.000000 . .
N004 N 0.79889(9) 0.21839(12) 0.45282(7) 0.0415(4) Uani 1.000000 . .
C005 C 0.45449(9) 0.27980(12) 0.25189(7) 0.0328(3) Uani 1.000000 . .
C006 C 0.54817(9) 0.42039(12) 0.28863(7) 0.0308(3) Uani 1.000000 . .
C007 C 0.43370(9) 0.55318(12) 0.22752(7) 0.0311(3) Uani 1.000000 . .
C008 C 0.60999(9) 0.35318(12) 0.32483(7) 0.0319(3) Uani 1.000000 . .
C009 C 0.56634(9) 0.52045(12) 0.29028(7) 0.0313(3) Uani 1.000000 . .
C00A C 0.16792(9) 0.90023(12) 0.11761(7) 0.0331(3) Uani 1.000000 . .
C00B C 0.34673(9) 0.69235(12) 0.22795(7) 0.0319(3) Uani 1.000000 . .
H00B H 0.37311(9) 0.69777(12) 0.26838(7) 0.0382(4) Uiso 1.000000 R .
C00C C 0.27450(9) 0.44581(12) 0.20798(7) 0.0327(3) Uani 1.000000 . .
H00C H 0.28414(9) 0.48441(12) 0.24158(7) 0.0392(4) Uiso 1.000000 R .
C00D C 0.50845(9) 0.58779(12) 0.25879(7) 0.0315(3) Uani 1.000000 . .
C00E C 0.24640(9) 0.74564(12) 0.14115(7) 0.0318(3) Uani 1.000000 . .
C00F C 0.28377(9) 0.75258(12) 0.20052(7) 0.0319(3) Uani 1.000000 . .
H00F H 0.26651(9) 0.79795(12) 0.22213(7) 0.0383(4) Uiso 1.000000 R .
C00G C 0.37150(9) 0.62421(12) 0.19681(7) 0.0311(3) Uani 1.000000 . .
C00H C 0.41608(9) 0.45335(12) 0.22539(7) 0.0310(3) Uani 1.000000 . .
C00I C 0.33581(9) 0.41927(11) 0.19126(7) 0.0315(3) Uani 1.000000 . .
C00J C 0.40664(10) 0.24158(13) 0.27857(7) 0.0358(4) Uani 1.000000 . .
H00J H 0.38628(10) 0.28337(13) 0.30005(7) 0.0429(4) Uiso 1.000000 R .
C00K C 0.47345(9) 0.38625(12) 0.25578(7) 0.0308(3) Uani 1.000000 . .
C00L C 0.10686(9) 0.75900(13) 0.08060(7) 0.0354(4) Uani 1.000000 . .
C00M C 0.73402(9) 0.25692(13) 0.40712(7) 0.0357(4) Uani 1.000000 . .
C00N C 0.54236(9) 0.76687(13) 0.31034(7) 0.0351(4) Uani 1.000000 . .
C00O C 0.08965(10) 0.92350(13) 0.08682(7) 0.0365(4) Uani 1.000000 . .
C00P C 0.68483(9) 0.36069(12) 0.32422(7) 0.0339(3) Uani 1.000000 . .
H00P H 0.69344(9) 0.39860(12) 0.29514(7) 0.0407(4) Uiso 1.000000 R .
C00Q C 0.68868(10) 0.56759(13) 0.39076(7) 0.0363(4) Uani 1.000000 . .
C00R C 0.22270(10) 0.97133(13) 0.14432(7) 0.0369(4) Uani 1.000000 . .
H00R H 0.27530(10) 0.95475(13) 0.16426(7) 0.0443(4) Uiso 1.000000 R .
C00S C 0.33458(10) 0.62063(12) 0.13686(7) 0.0336(3) Uani 1.000000 . .
H00S H 0.35188(10) 0.57572(12) 0.11504(7) 0.0403(4) Uiso 1.000000 R .
C00T C 0.52821(9) 0.75276(13) 0.20358(7) 0.0358(4) Uani 1.000000 . .
C00U C 0.74662(9) 0.31401(13) 0.36513(7) 0.0360(4) Uani 1.000000 . .
H00U H 0.79720(9) 0.32093(13) 0.36451(7) 0.0432(4) Uiso 1.000000 R .
C00V C 0.59810(10) 0.29002(13) 0.36482(7) 0.0357(4) Uani 1.000000 . .
H00V H 0.54721(10) 0.27927(13) 0.36403(7) 0.0428(4) Uiso 1.000000 R .
C00W C 0.05118(10) 0.83370(14) 0.06296(7) 0.0378(4) Uani 1.000000 . .
C00X C 0.19952(10) 0.41662(13) 0.17621(8) 0.0377(4) Uani 1.000000 . .
H00X H 0.15830(10) 0.43510(13) 0.18814(8) 0.0452(5) Uiso 1.000000 R .
C00Y C 0.27323(10) 0.68177(12) 0.10913(7) 0.0339(3) Uani 1.000000 . .
H00Y H 0.24945(10) 0.68021(12) 0.06834(7) 0.0407(4) Uiso 1.000000 R .
C00Z C 0.65986(10) 0.24262(13) 0.40582(8) 0.0376(4) Uani 1.000000 . .
H00Z H 0.65098(10) 0.20026(13) 0.43302(8) 0.0451(4) Uiso 1.000000 R .
C010 C 0.70230(10) 0.59736(13) 0.29252(8) 0.0370(4) Uani 1.000000 . .
C011 C 0.38827(11) 0.14276(13) 0.27411(8) 0.0415(4) Uani 1.000000 . .
H011 H 0.35611(11) 0.11703(13) 0.29294(8) 0.0498(5) Uiso 1.000000 R .
C012 C 0.48249(10) 0.21831(14) 0.21954(8) 0.0408(4) Uani 1.000000 . .
H012 H 0.51486(10) 0.24364(14) 0.20077(8) 0.0490(5) Uiso 1.000000 R .
C013 C 0.76059(10) 0.61333(14) 0.41446(8) 0.0394(4) Uani 1.000000 . .
C014 C 0.51648(10) 0.70698(15) 0.15002(8) 0.0410(4) Uani 1.000000 . .
H014 H 0.50390(10) 0.63948(15) 0.14581(8) 0.0492(5) Uiso 1.000000 R .
C015 C 0.65541(10) 0.53323(14) 0.42996(8) 0.0388(4) Uani 1.000000 . .
H015 H 0.60731(10) 0.50003(14) 0.41551(8) 0.0466(5) Uiso 1.000000 R .
C016 C 0.54675(10) 0.85202(13) 0.20698(8) 0.0403(4) Uani 1.000000 . .
C017 C 0.54206(10) 0.73537(14) 0.36424(8) 0.0387(4) Uani 1.000000 . .
H017 H 0.53169(10) 0.66866(14) 0.36904(8) 0.0465(5) Uiso 1.000000 R .
C018 C 0.41692(11) 0.08219(14) 0.24226(9) 0.0457(4) Uani 1.000000 . .
H018 H 0.40482(11) 0.01453(14) 0.23933(9) 0.0549(5) Uiso 1.000000 R .
C019 C 0.18498(11) 0.36037(14) 0.12700(8) 0.0444(4) Uani 1.000000 . .
H019 H 0.13377(11) 0.34052(14) 0.10502(8) 0.0533(5) Uiso 1.000000 R .
C01A C 0.32065(10) 0.36250(13) 0.14181(7) 0.0389(4) Uani 1.000000 . .
H01A H 0.36170(10) 0.34372(13) 0.12977(7) 0.0466(5) Uiso 1.000000 R .
C01B C 0.68300(10) 0.59034(14) 0.23259(8) 0.0414(4) Uani 1.000000 . .
H01B H 0.63286(10) 0.56838(14) 0.20944(8) 0.0497(5) Uiso 1.000000 R .
C01C C 0.06630(11) 1.02075(15) 0.08420(8) 0.0435(4) Uani 1.000000 . .
H01C H 0.01393(11) 1.03810(15) 0.06402(8) 0.0522(5) Uiso 1.000000 R .
C01D C 0.08805(11) 0.66071(14) 0.06830(7) 0.0406(4) Uani 1.000000 . .
H01D H 0.12585(11) 0.61077(14) 0.08160(7) 0.0487(5) Uiso 1.000000 R .
C01E C 0.19759(12) 1.06722(14) 0.14070(8) 0.0421(4) Uani 1.000000 . .
H01E H 0.23366(12) 1.11735(14) 0.15853(8) 0.0505(5) Uiso 1.000000 R .
C01F C 0.55669(10) 0.86607(13) 0.30547(8) 0.0403(4) Uani 1.000000 . .
C01G C 0.77689(10) 0.63035(14) 0.32371(8) 0.0405(4) Uani 1.000000 . .
C01H C 0.81717(11) 0.12076(16) 0.46631(8) 0.0444(4) Uani 1.000000 . .
C01I C 0.83009(11) 0.65289(15) 0.29801(9) 0.0450(4) Uani 1.000000 . .
H01I H 0.88066(11) 0.67392(15) 0.32081(9) 0.0540(5) Uiso 1.000000 R .
C01J C 0.86020(10) 0.27699(17) 0.48708(8) 0.0443(4) Uani 1.000000 . .
C01K C 0.01174(12) 0.63930(16) 0.03582(8) 0.0478(5) Uani 1.000000 . .
H01K H -0.00313(12) 0.57313(16) 0.02688(8) 0.0573(6) Uiso 1.000000 R .
C01L C 0.12018(12) 1.09164(14) 0.11130(9) 0.0468(4) Uani 1.000000 . .
H01L H 0.10439(12) 1.15787(14) 0.10994(9) 0.0562(5) Uiso 1.000000 R .
C01M C -0.02512(10) 0.80890(17) 0.02945(8) 0.0456(5) Uani 1.000000 . .
H01M H -0.06357(10) 0.85808(17) 0.01620(8) 0.0548(5) Uiso 1.000000 R .
C01N C 0.79606(12) 0.63019(15) 0.47394(8) 0.0472(5) Uani 1.000000 . .
H01N H 0.84379(12) 0.66414(15) 0.48884(8) 0.0567(5) Uiso 1.000000 R .
C01O C 0.69051(11) 0.54634(16) 0.48844(8) 0.0460(4) Uani 1.000000 . .
H01O H 0.66736(11) 0.52133(16) 0.51395(8) 0.0553(5) Uiso 1.000000 R .
C01P C 0.24541(11) 0.33336(15) 0.11011(8) 0.0466(5) Uani 1.000000 . .
H01P H 0.23548(11) 0.29455(15) 0.07656(8) 0.0559(5) Uiso 1.000000 R .
C01Q C 0.89298(12) 0.11713(18) 0.50905(8) 0.0513(5) Uani 1.000000 . U
C01R C 0.52267(11) 0.75681(17) 0.10396(8) 0.0480(5) Uani 1.000000 . .
H01R H 0.51402(11) 0.72430(17) 0.06845(8) 0.0576(6) Uiso 1.000000 R .
C01S C -0.04357(11) 0.71238(18) 0.01602(8) 0.0499(5) Uani 1.000000 . .
H01S H -0.09501(11) 0.69536(18) -0.00720(8) 0.0599(6) Uiso 1.000000 R .
C01T C 0.73423(11) 0.61418(16) 0.20644(9) 0.0466(4) Uani 1.000000 . .
H01T H 0.71886(11) 0.61004(16) 0.16573(9) 0.0559(5) Uiso 1.000000 R .
C01U C 0.76069(12) 0.59690(16) 0.51008(8) 0.0485(5) Uani 1.000000 . .
H01U H 0.78404(12) 0.60823(16) 0.55034(8) 0.0583(6) Uiso 1.000000 R .
C01V C 0.46327(12) 0.12013(15) 0.21461(10) 0.0491(5) Uani 1.000000 . .
H01V H 0.48207(12) 0.07854(15) 0.19207(10) 0.0589(6) Uiso 1.000000 R .
C01W C 0.91994(11) 0.21647(19) 0.52181(8) 0.0510(5) Uani 1.000000 . U
C01X C 0.55633(12) 0.79827(16) 0.41012(9) 0.0490(5) Uani 1.000000 . .
H01X H 0.55667(12) 0.77491(16) 0.44616(9) 0.0588(6) Uiso 1.000000 R .
C01Y C 0.86475(11) 0.37846(17) 0.49060(8) 0.0489(5) Uani 1.000000 . .
H01Y H 0.82275(11) 0.41824(17) 0.46820(8) 0.0586(6) Uiso 1.000000 R .
C01Z C 0.80870(11) 0.64441(15) 0.23942(9) 0.0465(5) Uani 1.000000 . .
H01Z H 0.84457(11) 0.65912(15) 0.22138(9) 0.0558(5) Uiso 1.000000 R .
C020 C 0.55452(13) 0.90363(15) 0.16117(10) 0.0509(5) Uani 1.000000 . .
H020 H 0.56837(13) 0.97076(15) 0.16522(10) 0.0610(6) Uiso 1.000000 R .
C021 C 0.56990(13) 0.93147(15) 0.35129(10) 0.0520(5) Uani 1.000000 . .
H021 H 0.57847(13) 0.99880(15) 0.34659(10) 0.0625(6) Uiso 1.000000 R .
C022 C 0.77369(13) 0.03853(16) 0.44452(9) 0.0515(5) Uani 1.000000 . .
H022 H 0.72339(13) 0.04300(16) 0.41597(9) 0.0618(6) Uiso 1.000000 R .
C023 C 0.54184(12) 0.85588(17) 0.11001(10) 0.0538(5) Uani 1.000000 . .
H023 H 0.54616(12) 0.89073(17) 0.07831(10) 0.0645(6) Uiso 1.000000 R .
C024 C 0.57027(13) 0.89668(17) 0.40306(10) 0.0559(5) Uani 1.000000 . .
H024 H 0.58017(13) 0.94027(17) 0.43461(10) 0.0671(6) Uiso 1.000000 R .
B1 B 0.52581(10) 0.70041(14) 0.25753(8) 0.0335(4) Uani 1.000000 . .
C026 C 0.98906(12) 0.2625(2) 0.55852(9) 0.0611(6) Uani 1.000000 . U
H026 H 1.03144(12) 0.2241(2) 0.58179(9) 0.0734(7) Uiso 1.000000 R .
B2 B 0.65079(11) 0.55960(14) 0.32461(8) 0.0339(4) Uani 1.000000 . .
N028 N 0.88853(14) 0.89232(18) 0.34496(11) 0.0789(7) Uani 1.000000 . .
C029 C 0.93262(13) 0.4194(2) 0.52789(9) 0.0597(6) Uani 1.000000 . .
H029 H 0.93686(13) 0.4885(2) 0.53132(9) 0.0716(7) Uiso 1.000000 R .
C02A C 0.92456(15) 0.0265(2) 0.52968(10) 0.0649(6) Uani 1.000000 . U
H02A H 0.97482(15) 0.0217(2) 0.55826(10) 0.0779(7) Uiso 1.000000 R .
C02B C 0.88191(17) -0.0556(2) 0.50807(10) 0.0691(6) Uani 1.000000 . U
H02B H 0.90368(17) -0.1177(2) 0.52175(10) 0.0830(8) Uiso 1.000000 R .
C02C C 0.99406(13) 0.3623(2) 0.56007(10) 0.0649(6) Uani 1.000000 . U
H02C H 1.04071(13) 0.3926(2) 0.58376(10) 0.0779(7) Uiso 1.000000 R .
C02D C 0.80641(16) -0.05115(18) 0.46600(10) 0.0631(6) Uani 1.000000 . .
H02D H 0.77812(16) -0.10959(18) 0.45245(10) 0.0757(7) Uiso 1.000000 R .
C02E C 0.82256(15) 0.88035(19) 0.32880(12) 0.0643(6) Uani 1.000000 . .
C02F C 0.73986(15) 0.8670(2) 0.30744(15) 0.0767(8) Uani 1.000000 . .
H02e H 0.7241(2) 0.8278(14) 0.2721(5) 0.1151(12) Uiso 1.000000 GR .
H02f H 0.7250(2) 0.8334(15) 0.3366(4) 0.1151(12) Uiso 1.000000 GR .
H02g H 0.71438(16) 0.9308(2) 0.2991(9) 0.1151(12) Uiso 1.000000 GR .


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 C016 1.377(2) . ?
O001 C01F 1.371(2) . ?
O002 C013 1.374(2) . ?
O002 C01G 1.377(2) . ?
N003 C00A 1.393(2) . ?
N003 C00E 1.422(2) . ?
N003 C00L 1.394(2) . ?
N004 C00M 1.426(2) . ?
N004 C01H 1.390(3) . ?
N004 C01J 1.402(2) . ?
C005 C00J 1.389(2) . ?
C005 C00K 1.495(2) . ?
C005 C012 1.389(3) . ?
C006 C008 1.494(2) . ?
C006 C009 1.408(2) . ?
C006 C00K 1.412(2) . ?
C007 C00D 1.407(2) . ?
C007 C00G 1.493(2) . ?
C007 C00H 1.402(2) . ?
C008 C00P 1.400(2) . ?
C008 C00V 1.395(2) . ?
C009 C00D 1.419(2) . ?
C009 B2 1.585(2) . ?
C00A C00O 1.414(2) . ?
C00A C00R 1.392(2) . ?
C00B C00F 1.392(2) . ?
C00B C00G 1.393(2) . ?
C00C C00I 1.395(2) . ?
C00C C00X 1.389(2) . ?
C00D B1 1.578(3) . ?
C00E C00F 1.390(2) . ?
C00E C00Y 1.391(2) . ?
C00G C00S 1.400(2) . ?
C00H C00I 1.500(2) . ?
C00H C00K 1.404(2) . ?
C00I C01A 1.396(2) . ?
C00J C011 1.390(3) . ?
C00L C00W 1.408(3) . ?
C00L C01D 1.396(3) . ?
C00M C00U 1.391(3) . ?
C00M C00Z 1.380(2) . ?
C00N C017 1.411(3) . ?
C00N C01F 1.398(3) . ?
C00N B1 1.536(3) . ?
C00O C00W 1.438(3) . ?
C00O C01C 1.395(3) . ?
C00P C00U 1.385(2) . ?
C00Q C013 1.398(2) . ?
C00Q C015 1.411(3) . ?
C00Q B2 1.543(3) . ?
C00R C01E 1.386(3) . ?
C00S C00Y 1.381(2) . ?
C00T C014 1.417(3) . ?
C00T C016 1.397(3) . ?
C00T B1 1.537(3) . ?
C00V C00Z 1.391(2) . ?
C00W C01M 1.402(2) . ?
C00X C019 1.389(3) . ?
C010 C01B 1.406(3) . ?
C010 C01G 1.396(2) . ?
C010 B2 1.540(3) . ?
C011 C018 1.380(3) . ?
C012 C01V 1.385(3) . ?
C013 C01N 1.405(3) . ?
C014 C01R 1.374(3) . ?
C015 C01O 1.375(3) . ?
C016 C020 1.393(3) . ?
C017 C01X 1.378(3) . ?
C018 C01V 1.383(3) . ?
C019 C01P 1.383(3) . ?
C01A C01P 1.393(3) . ?
C01B C01T 1.372(3) . ?
C01C C01L 1.383(3) . ?
C01D C01K 1.386(3) . ?
C01E C01L 1.398(3) . ?
C01F C021 1.400(3) . ?
C01G C01I 1.392(3) . ?
C01H C01Q 1.427(3) . ?
C01H C022 1.378(3) . ?
C01I C01Z 1.371(3) . ?
C01J C01W 1.405(3) . ?
C01J C01Y 1.393(3) . ?
C01K C01S 1.391(3) . ?
C01M C01S 1.376(3) . ?
C01N C01U 1.369(3) . ?
C01O C01U 1.401(3) . ?
C01Q C01W 1.445(3) . ?
C01Q C02A 1.389(3) . ?
C01R C023 1.397(3) . ?
C01T C01Z 1.393(3) . ?
C01W C026 1.426(3) . ?
C01X C024 1.395(3) . ?
C01Y C029 1.386(3) . ?
C020 C023 1.374(3) . ?
C021 C024 1.372(3) . ?
C022 C02D 1.389(3) . ?
C026 C02C 1.369(4) . ?
N028 C02E 1.155(3) . ?
C029 C02C 1.377(4) . ?
C02A C02B 1.370(4) . ?
C02B C02D 1.417(4) . ?
C02E C02F 1.445(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C01F O001 C016 121.55(14) . . ?
C01G O002 C013 121.15(14) . . ?
C00E N003 C00A 126.75(14) . . ?
C00L N003 C00A 108.60(13) . . ?
C00L N003 C00E 124.40(14) . . ?
C01H N004 C00M 127.62(16) . . ?
C01J N004 C00M 122.69(16) . . ?
C01J N004 C01H 109.24(15) . . ?
C00K C005 C00J 120.86(15) . . ?
C012 C005 C00J 119.11(16) . . ?
C012 C005 C00K 119.99(16) . . ?
C009 C006 C008 117.26(14) . . ?
C00K C006 C008 121.75(15) . . ?
C00K C006 C009 120.94(14) . . ?
C00G C007 C00D 119.40(15) . . ?
C00H C007 C00D 121.32(15) . . ?
C00H C007 C00G 119.28(14) . . ?
C00P C008 C006 119.90(15) . . ?
C00V C008 C006 121.83(15) . . ?
C00V C008 C00P 117.83(15) . . ?
C00D C009 C006 119.37(14) . . ?
B2 C009 C006 121.68(14) . . ?
B2 C009 C00D 118.91(14) . . ?
C00O C00A N003 108.59(15) . . ?
C00R C00A N003 129.14(15) . . ?
C00R C00A C00O 122.20(16) . . ?
C00G C00B C00F 120.79(15) . . ?
C00X C00C C00I 120.94(16) . . ?
C009 C00D C007 119.12(15) . . ?
B1 C00D C007 119.10(14) . . ?
B1 C00D C009 121.78(14) . . ?
C00F C00E N003 120.02(15) . . ?
C00Y C00E N003 119.43(14) . . ?
C00Y C00E C00F 120.47(15) . . ?
C00E C00F C00B 119.30(15) . . ?
C00B C00G C007 120.12(14) . . ?
C00S C00G C007 120.91(15) . . ?
C00S C00G C00B 118.89(15) . . ?
C00I C00H C007 119.71(14) . . ?
C00K C00H C007 119.77(15) . . ?
C00K C00H C00I 120.52(15) . . ?
C00H C00I C00C 120.13(14) . . ?
C01A C00I C00C 118.80(15) . . ?
C01A C00I C00H 121.05(15) . . ?
C011 C00J C005 120.64(17) . . ?
C006 C00K C005 121.32(14) . . ?
C00H C00K C005 119.23(14) . . ?
C00H C00K C006 119.44(15) . . ?
C00W C00L N003 108.81(15) . . ?
C01D C00L N003 128.78(16) . . ?
C01D C00L C00W 122.32(16) . . ?
C00U C00M N004 118.96(15) . . ?
C00Z C00M N004 121.00(16) . . ?
C00Z C00M C00U 119.95(15) . . ?
C01F C00N C017 116.47(16) . . ?
B1 C00N C017 124.34(16) . . ?
B1 C00N C01F 119.16(16) . . ?
C00W C00O C00A 106.96(15) . . ?
C01C C00O C00A 118.83(17) . . ?
C01C C00O C00W 134.20(16) . . ?
C00U C00P C008 121.39(16) . . ?
C015 C00Q C013 116.60(16) . . ?
B2 C00Q C013 118.70(16) . . ?
B2 C00Q C015 124.68(15) . . ?
C01E C00R C00A 117.45(16) . . ?
C00Y C00S C00G 120.64(16) . . ?
C016 C00T C014 116.00(16) . . ?
B1 C00T C014 124.92(16) . . ?
B1 C00T C016 119.01(16) . . ?
C00P C00U C00M 119.48(16) . . ?
C00Z C00V C008 120.79(16) . . ?
C00O C00W C00L 107.03(15) . . ?
C01M C00W C00L 118.73(18) . . ?
C01M C00W C00O 134.23(18) . . ?
C019 C00X C00C 119.84(17) . . ?
C00S C00Y C00E 119.76(15) . . ?
C00V C00Z C00M 120.20(16) . . ?
C01G C010 C01B 115.70(16) . . ?
B2 C010 C01B 123.98(16) . . ?
B2 C010 C01G 119.86(16) . . ?
C018 C011 C00J 119.76(18) . . ?
C01V C012 C005 120.07(18) . . ?
C00Q C013 O002 123.61(16) . . ?
C01N C013 O002 114.29(16) . . ?
C01N C013 C00Q 122.09(17) . . ?
C01R C014 C00T 122.31(19) . . ?
C01O C015 C00Q 121.99(17) . . ?
C00T C016 O001 122.95(16) . . ?
C020 C016 O001 114.36(17) . . ?
C020 C016 C00T 122.69(19) . . ?
C01X C017 C00N 122.09(18) . . ?
C01V C018 C011 119.90(17) . . ?
C01P C019 C00X 119.71(16) . . ?
C01P C01A C00I 120.07(17) . . ?
C01T C01B C010 122.14(17) . . ?
C01L C01C C00O 119.30(17) . . ?
C01K C01D C00L 117.00(18) . . ?
C01L C01E C00R 121.28(18) . . ?
C00N C01F O001 122.95(16) . . ?
C021 C01F O001 114.77(17) . . ?
C021 C01F C00N 122.27(18) . . ?
C010 C01G O002 122.25(16) . . ?
C01I C01G O002 114.85(16) . . ?
C01I C01G C010 122.89(17) . . ?
C01Q C01H N004 107.62(19) . . ?
C022 C01H N004 129.31(17) . . ?
C022 C01H C01Q 123.07(19) . . ?
C01Z C01I C01G 119.25(17) . . ?
C01W C01J N004 108.93(19) . . ?
C01Y C01J N004 128.80(17) . . ?
C01Y C01J C01W 122.22(19) . . ?
C01S C01K C01D 121.57(19) . . ?
C01E C01L C01C 120.93(18) . . ?
C01S C01M C00W 119.13(19) . . ?
C01U C01N C013 118.91(18) . . ?
C01U C01O C015 119.43(18) . . ?
C01A C01P C019 120.64(17) . . ?
C01W C01Q C01H 107.56(18) . . ?
C02A C01Q C01H 118.6(2) . . ?
C02A C01Q C01W 133.9(2) . . ?
C023 C01R C014 119.1(2) . . ?
C01M C01S C01K 121.17(17) . . ?
C01Z C01T C01B 120.17(18) . . ?
C01O C01U C01N 120.85(17) . . ?
C018 C01V C012 120.50(18) . . ?
C01Q C01W C01J 106.62(18) . . ?
C026 C01W C01J 117.5(2) . . ?
C026 C01W C01Q 135.8(2) . . ?
C024 C01X C017 119.2(2) . . ?
C029 C01Y C01J 117.8(2) . . ?
C01T C01Z C01I 119.82(18) . . ?
C023 C020 C016 118.9(2) . . ?
C024 C021 C01F 118.87(19) . . ?
C02D C022 C01H 117.3(2) . . ?
C020 C023 C01R 120.93(19) . . ?
C021 C024 C01X 121.04(19) . . ?
C00N B1 C00D 122.78(15) . . ?
C00T B1 C00D 122.94(15) . . ?
C00T B1 C00N 114.28(16) . . ?
C02C C026 C01W 119.7(2) . . ?
C00Q B2 C009 125.52(16) . . ?
C010 B2 C009 120.89(15) . . ?
C010 B2 C00Q 113.56(15) . . ?
C02C C029 C01Y 121.5(3) . . ?
C02B C02A C01Q 118.8(2) . . ?
C02D C02B C02A 122.2(2) . . ?
C029 C02C C026 121.1(2) . . ?
C02B C02D C022 120.1(3) . . ?
C02F C02E N028 178.6(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O001 C016 C00T C014 179.71(17) . . . . ?
O001 C016 C00T B1 -3.2(2) . . . . ?
O001 C016 C020 C023 -179.06(17) . . . . ?
O001 C01F C00N C017 179.30(17) . . . . ?
O001 C01F C00N B1 -2.5(2) . . . . ?
O001 C01F C021 C024 -178.24(18) . . . . ?
O002 C013 C00Q C015 174.79(18) . . . . ?
O002 C013 C00Q B2 -6.2(2) . . . . ?
O002 C013 C01N C01U -175.92(18) . . . . ?
O002 C01G C010 C01B 177.88(18) . . . . ?
O002 C01G C010 B2 -9.6(2) . . . . ?
O002 C01G C01I C01Z -178.20(17) . . . . ?
N003 C00A C00O C00W 0.03(15) . . . . ?
N003 C00A C00O C01C -178.62(14) . . . . ?
N003 C00A C00R C01E 177.76(19) . . . . ?
N003 C00E C00F C00B 174.30(15) . . . . ?
N003 C00E C00Y C00S -172.75(15) . . . . ?
N003 C00L C00W C00O -1.26(15) . . . . ?
N003 C00L C00W C01M -179.97(14) . . . . ?
N003 C00L C01D C01K 178.29(19) . . . . ?
N004 C00M C00U C00P -172.88(16) . . . . ?
N004 C00M C00Z C00V 172.48(17) . . . . ?
N004 C01H C01Q C01W 0.83(17) . . . . ?
N004 C01H C01Q C02A -179.89(16) . . . . ?
N004 C01H C022 C02D -179.9(2) . . . . ?
N004 C01J C01W C01Q -1.38(17) . . . . ?
N004 C01J C01W C026 177.78(16) . . . . ?
N004 C01J C01Y C029 -179.6(2) . . . . ?
C005 C00J C011 C018 -0.9(2) . . . . ?
C005 C00K C006 C008 -5.08(18) . . . . ?
C005 C00K C006 C009 177.55(15) . . . . ?
C005 C00K C00H C007 -178.38(15) . . . . ?
C005 C00K C00H C00I 2.39(18) . . . . ?
C005 C012 C01V C018 -0.7(2) . . . . ?
C006 C008 C00P C00U 166.90(15) . . . . ?
C006 C008 C00V C00Z -167.09(16) . . . . ?
C006 C009 C00D C007 1.27(18) . . . . ?
C006 C009 C00D B1 -178.29(15) . . . . ?
C006 C009 B2 C00Q -73.85(18) . . . . ?
C006 C009 B2 C010 108.27(17) . . . . ?
C006 C00K C00H C007 0.60(18) . . . . ?
C006 C00K C00H C00I -178.64(15) . . . . ?
C007 C00D C009 B2 179.03(15) . . . . ?
C007 C00D B1 C00N 110.95(16) . . . . ?
C007 C00D B1 C00T -69.54(17) . . . . ?
C007 C00G C00B C00F -173.61(15) . . . . ?
C007 C00G C00S C00Y 175.17(16) . . . . ?
C007 C00H C00I C00C -65.67(17) . . . . ?
C007 C00H C00I C01A 112.99(17) . . . . ?
C008 C00P C00U C00M 1.2(2) . . . . ?
C008 C00V C00Z C00M -0.6(2) . . . . ?
C009 C00D B1 C00N -69.49(17) . . . . ?
C009 C00D B1 C00T 110.03(16) . . . . ?
C009 B2 C00Q C013 -173.24(18) . . . . ?
C009 B2 C00Q C015 5.6(2) . . . . ?
C009 B2 C010 C01B -7.3(2) . . . . ?
C009 B2 C010 C01G -179.18(16) . . . . ?
C00A C00O C00W C00L 0.75(15) . . . . ?
C00A C00O C00W C01M 179.17(14) . . . . ?
C00A C00O C01C C01L 0.49(19) . . . . ?
C00A C00R C01E C01L -0.1(2) . . . . ?
C00B C00F C00E C00Y -2.32(19) . . . . ?
C00B C00G C00S C00Y -1.74(19) . . . . ?
C00C C00I C00H C00K 113.57(16) . . . . ?
C00C C00I C01A C01P 0.01(19) . . . . ?
C00C C00X C019 C01P 0.3(2) . . . . ?
C00D B1 C00N C017 -1.5(2) . . . . ?
C00D B1 C00N C01F -179.58(16) . . . . ?
C00D B1 C00T C014 -0.9(2) . . . . ?
C00D B1 C00T C016 -177.75(16) . . . . ?
C00E C00Y C00S C00G -1.83(19) . . . . ?
C00H C00I C01A C01P -178.67(17) . . . . ?
C00I C01A C01P C019 0.2(2) . . . . ?
C00J C011 C018 C01V -0.5(2) . . . . ?
C00L C00W C00O C01C 179.10(14) . . . . ?
C00L C00W C01M C01S 1.5(2) . . . . ?
C00L C01D C01K C01S 0.4(2) . . . . ?
C00N C017 C01X C024 1.1(2) . . . . ?
C00N C01F C021 C024 1.3(2) . . . . ?
C00N B1 C00T C014 178.64(14) . . . . ?
C00N B1 C00T C016 1.81(18) . . . . ?
C00O C00W C01M C01S -176.8(2) . . . . ?
C00O C01C C01L C01E 0.6(2) . . . . ?
C00Q C013 C01N C01U 3.0(2) . . . . ?
C00Q C015 C01O C01U 1.3(2) . . . . ?
C00Q B2 C010 C01B 174.61(15) . . . . ?
C00Q B2 C010 C01G 2.70(19) . . . . ?
C00R C01E C01L C01C -0.9(2) . . . . ?
C00T C014 C01R C023 0.6(2) . . . . ?
C00T C016 C020 C023 1.5(2) . . . . ?
C00W C01M C01S C01K 1.0(2) . . . . ?
C00X C019 C01P C01A -0.4(2) . . . . ?
C010 C01B C01T C01Z 1.5(2) . . . . ?
C010 C01G C01I C01Z 1.2(2) . . . . ?
C011 C018 C01V C012 1.3(2) . . . . ?
C013 C01N C01U C01O 0.3(2) . . . . ?
C014 C01R C023 C020 0.0(2) . . . . ?
C015 C01O C01U C01N -2.4(2) . . . . ?
C016 C020 C023 C01R -1.0(2) . . . . ?
C017 C01X C024 C021 0.0(2) . . . . ?
C01B C01T C01Z C01I -1.8(2) . . . . ?
C01D C01K C01S C01M -2.0(2) . . . . ?
C01F C021 C024 C01X -1.2(2) . . . . ?
C01G C01I C01Z C01T 0.5(2) . . . . ?
C01H C01Q C01W C01J 0.34(17) . . . . ?
C01H C01Q C01W C026 -178.59(17) . . . . ?
C01H C01Q C02A C02B 0.3(2) . . . . ?
C01H C022 C02D C02B -0.8(2) . . . . ?
C01J C01W C01Q C02A -178.78(17) . . . . ?
C01J C01W C026 C02C 2.0(2) . . . . ?
C01J C01Y C029 C02C 0.7(2) . . . . ?
C01Q C01W C026 C02C -179.2(3) . . . . ?
C01Q C02A C02B C02D -0.8(3) . . . . ?
C01W C026 C02C C029 1.8(3) . . . . ?
C01Y C029 C02C C026 -3.2(3) . . . . ?
C022 C02D C02B C02A 1.1(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 1.300
_oxdiff_exptl_absorpt_empirical_full_min 0.768
loop_
_restr_U_rigid_atom_site_label_1
_restr_U_rigid_atom_site_label_2
_restr_U_rigid_target_weight_param
_restr_U_rigid_U_parallel
_restr_U_rigid_diff
C01Q C01W 0.0100 0.0869 0.0055
C01Q C01W 0.0020 0.0869 0.0055
C026 C02C 0.0020 0.1011 0.0078
C02A C02B 0.0020 0.1127 -0.0065

