# Supplementary Information (SI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 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_241011
_database_code_depnum_ccdc_archive 'CCDC 2410034'
loop_
_audit_author_name
_audit_author_address
'Eiji Tsurumaki'
;Institute of Science Tokyo
Japan
;
_audit_update_record             
;
2024-12-13 deposited with the CCDC.	2025-02-13 downloaded from the CCDC.
;
_audit_creation_date             2024-10-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
tsurumaki@chem.titech.ac.jp
_chemical_name_common            ?
_chemical_name_systematic        Bc5CT[7]
_chemical_formula_moiety         'C27 H27 N'
_chemical_formula_sum            'C27 H27 N'
_chemical_formula_weight         365.49
_chemical_melting_point          120.7
_chemical_oxdiff_formula         C20H20NO
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   8.8705(3)
_cell_length_b                   10.0882(4)
_cell_length_c                   23.0776(8)
_cell_angle_alpha                93.614(3)
_cell_angle_beta                 92.784(3)
_cell_angle_gamma                91.152(3)
_cell_volume                     2058.06(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6531
_cell_measurement_temperature    123
_cell_measurement_theta_max      29.6840
_cell_measurement_theta_min      2.4140
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52936
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             784
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -11 -20 0.0614
12 1 -1 0.3676
-13 0 2 0.3950
0 -3 32 0.0340
0 3 -32 0.0303
0 -13 -11 0.0614
0 13 11 0.0834

_exptl_crystal_recrystallization_method 
'The material was recrystallised from a mixture of DCM and hexane  by slow evaporation'
_exptl_crystal_size_max          0.773
_exptl_crystal_size_mid          0.161
_exptl_crystal_size_min          0.064
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
-0.9919 -11.0038 -20.0032 -0.2413 -0.9992 -0.0235
11.9921 0.9971 -1.0033 0.0564 0.1239 0.9536
-12.9921 0.0033 2.0037 -0.0184 -0.0630 -1.0370
0.0020 -2.9921 32.0051 -0.7367 0.6688 -0.0409
-0.0020 2.9921 -32.0051 0.7367 -0.6688 0.0409
0.0089 -13.0017 -11.0020 -0.5130 -0.8538 0.0473
-0.0089 13.0017 11.0020 0.5130 0.8538 -0.0473

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0756
_diffrn_reflns_av_unetI/netI     0.0806
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            26665
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         2.260
_diffrn_ambient_temperature      123
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -60.00 -27.00   0.50    2.66    --  -12.09 142.00 -26.00   66
  2  ω    -73.00 -32.00   0.50    2.66    --  -12.09 128.00 162.00   82
  3  ω     22.00  47.00   0.50    2.66    --   13.73-128.00  88.00   50
  4  ω     30.00  55.00   0.50    2.66    --   13.73-142.00 -82.00   50
  5  ω    -97.00 -44.00   0.50    2.66    --  -12.09 178.00-150.00  106
  6  ω    -90.00 -55.00   0.50    2.66    --  -12.09-178.00  60.00   70
  7  ω    -71.00 -45.00   0.50    2.66    --  -12.09-178.00 120.00   52
  8  ω     45.00  71.00   0.50    2.66    --   13.73 178.00   0.00   52
  9  ω    -21.00  89.00   0.50    2.66    --   13.73  77.00-180.00  220
 10  ω    -12.00  89.00   0.50    2.66    --   13.73  57.00 120.00  202
 11  ω    -59.00  48.00   0.50    2.66    --   13.73 -77.00   0.00  214
;
_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      -0.0013334000
_diffrn_orient_matrix_UB_12      0.0546160000
_diffrn_orient_matrix_UB_13      -0.0179128000
_diffrn_orient_matrix_UB_21      0.0087278000
_diffrn_orient_matrix_UB_22      0.0444703000
_diffrn_orient_matrix_UB_23      0.0250539000
_diffrn_orient_matrix_UB_31      0.0795895000
_diffrn_orient_matrix_UB_32      -0.0023143000
_diffrn_orient_matrix_UB_33      -0.0014979000
_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                5698
_reflns_number_total             8403
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.555
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         8403
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1295
_refine_ls_R_factor_gt           0.0964
_refine_ls_restrained_S_all      1.068
_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)+(0.1388P)²+2.4338P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2567
_refine_ls_wR_factor_ref         0.2756
_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:
 C00A(H00D,H00E), C00D(H00A,H00C), C00Z(H00H,H00I), C017(H01A,H01B), C018(H01P,
 H01Q), C01A(H01R,H01S), C01B(H01C,H01D), C01C(H01T,H01U), C01D(H01V,H01W),
 C01E(H01E,H01F), C01F(H01G,H01H), C01G(H01X,H01Y), C01H(H01I,H01J), C01I(H01K,
 H01L)
2.b Aromatic/amide H refined with riding coordinates:
 C003(H003), C005(H005), C00B(H00B), C00C(H00F), C00G(H00G), C00J(H00J),
 C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00T(H00T), C00V(H00V),
 C00X(H00X), C011(H011), C012(H012), C013(H013), C014(H014), C015(H015),
 C016(H016), C019(H019)
2.c Idealised Me refined as rotating group:
 C01J(H01Z,H,HA), C01K(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
N001 N 0.1710(4) 0.5256(4) 0.71022(14) 0.0397(8) Uani 1 1 d . . . . .
C002 C 0.6477(4) 0.3554(3) 0.59437(14) 0.0246(7) Uani 1 1 d . . . . .
C003 C 0.5414(4) 0.4499(3) 0.68120(14) 0.0265(7) Uani 1 1 d . . . . .
H003 H 0.552745 0.484428 0.720470 0.032 Uiso 1 1 calc R U . . .
C004 C 0.3986(4) 0.4412(3) 0.65345(14) 0.0269(7) Uani 1 1 d . . . . .
C005 C 0.9525(4) 1.4419(3) 1.14745(14) 0.0273(7) Uani 1 1 d . . . . .
H005 H 0.952625 1.479298 1.186283 0.033 Uiso 1 1 calc R U . . .
N006 N 1.3294(4) 1.5416(4) 1.17181(14) 0.0402(8) Uani 1 1 d . . . . .
C007 C 0.6672(4) 0.4090(3) 0.65241(14) 0.0239(7) Uani 1 1 d . . . . .
C008 C 0.8206(4) 1.3357(3) 1.06275(14) 0.0261(7) Uani 1 1 d . . . . .
C009 C 0.7813(4) 0.3120(3) 0.56203(14) 0.0252(7) Uani 1 1 d . . . . .
C00A C 0.6703(4) 1.4146(3) 1.14846(15) 0.0283(8) Uani 1 1 d . . . . .
H00D H 0.597793 1.453786 1.120786 0.034 Uiso 1 1 calc R U . . .
H00E H 0.686560 1.478604 1.182606 0.034 Uiso 1 1 calc R U . . .
C00B C 0.5030(4) 0.3473(3) 0.56716(15) 0.0284(8) Uani 1 1 d . . . . .
H00B H 0.490319 0.311960 0.528041 0.034 Uiso 1 1 calc R U . . .
C00C C 0.9570(4) 1.3281(3) 1.03520(15) 0.0292(8) Uani 1 1 d . . . . .
H00F H 0.958375 1.287633 0.996929 0.035 Uiso 1 1 calc R U . . .
C00D C 0.8222(4) 0.4235(3) 0.68172(14) 0.0264(7) Uani 1 1 d . . . . .
H00A H 0.817215 0.481984 0.717649 0.032 Uiso 1 1 calc R U . . .
H00C H 0.890436 0.467228 0.655661 0.032 Uiso 1 1 calc R U . . .
C00E C 0.2518(4) 1.1691(3) 0.94450(14) 0.0260(7) Uani 1 1 d . . . . .
C00F C 0.8180(4) 1.3955(3) 1.11985(15) 0.0269(7) Uani 1 1 d . . . . .
C00G C 0.3789(4) 0.3895(3) 0.59601(15) 0.0283(8) Uani 1 1 d . . . . .
H00G H 0.281220 0.383471 0.577113 0.034 Uiso 1 1 calc R U . . .
C00H C 1.0388(4) 0.2403(3) 0.50111(14) 0.0248(7) Uani 1 1 d . . . . .
C00I C 1.0875(4) 1.4348(3) 1.11931(14) 0.0273(7) Uani 1 1 d . . . . .
C00J C 1.0905(4) 1.3784(3) 1.06255(14) 0.0278(7) Uani 1 1 d . . . . .
H00J H 1.182327 1.374689 1.043040 0.033 Uiso 1 1 calc R U . . .
C00K C 0.8914(4) 0.2331(3) 0.58789(14) 0.0260(7) Uani 1 1 d . . . . .
C00L C 0.6778(4) 1.2860(3) 1.03203(15) 0.0273(7) Uani 1 1 d . . . . .
C00M C 0.5711(4) 1.2106(3) 1.06042(14) 0.0270(7) Uani 1 1 d . . . . .
C00N C 0.2709(4) 0.4884(4) 0.68451(15) 0.0308(8) Uani 1 1 d . . . . .
C00O C 1.0170(4) 0.1988(3) 0.55684(15) 0.0277(7) Uani 1 1 d . . . . .
H00O H 1.091040 0.144968 0.574216 0.033 Uiso 1 1 calc R U . . .
C00P C 0.4351(4) 1.1732(3) 1.03079(15) 0.0276(7) Uani 1 1 d . . . . .
H00P H 0.363038 1.123285 1.050079 0.033 Uiso 1 1 calc R U . . .
C00Q C 0.9264(4) 0.3182(3) 0.47585(15) 0.0281(7) Uani 1 1 d . . . . .
H00Q H 0.937571 0.348294 0.438079 0.034 Uiso 1 1 calc R U . . .
C00R C 0.7997(4) 0.3509(3) 0.50593(14) 0.0275(7) Uani 1 1 d . . . . .
H00R H 0.723353 0.401148 0.487840 0.033 Uiso 1 1 calc R U . . .
C00S C 0.4001(4) 1.2059(3) 0.97385(15) 0.0272(7) Uani 1 1 d . . . . .
C00T C 1.2487(4) 0.2985(3) 0.43718(14) 0.0272(7) Uani 1 1 d . . . . .
H00T H 1.205075 0.382531 0.432363 0.033 Uiso 1 1 calc R U . . .
C00U C 1.2232(4) 1.4930(4) 1.14833(15) 0.0310(8) Uani 1 1 d . . . . .
C00V C 0.1815(4) 1.2504(3) 0.90511(14) 0.0290(8) Uani 1 1 d . . . . .
H00V H 0.230916 1.330549 0.896336 0.035 Uiso 1 1 calc R U . . .
C00W C 1.4504(4) 0.1468(3) 0.41655(15) 0.0295(8) Uani 1 1 d . . . . .
C00X C 0.0418(4) 1.2171(3) 0.87860(15) 0.0293(8) Uani 1 1 d . . . . .
H00X H -0.002674 1.275307 0.852215 0.035 Uiso 1 1 calc R U . . .
C00Y C 1.1769(4) 0.2065(3) 0.47036(14) 0.0260(7) Uani 1 1 d . . . . .
C00Z C 0.6066(4) 1.1703(3) 1.12151(14) 0.0283(8) Uani 1 1 d . . . . .
H00H H 0.708880 1.132770 1.123358 0.034 Uiso 1 1 calc R U . . .
H00I H 0.534018 1.099344 1.130247 0.034 Uiso 1 1 calc R U . . .
C010 C -0.0356(4) 1.1004(3) 0.88950(14) 0.0278(7) Uani 1 1 d . . . . .
C011 C 1.2426(4) 0.0823(3) 0.47451(15) 0.0298(8) Uani 1 1 d . . . . .
H011 H 1.195337 0.017278 0.496011 0.036 Uiso 1 1 calc R U . . .
C012 C 0.5103(4) 1.2757(4) 0.94577(15) 0.0305(8) Uani 1 1 d . . . . .
H012 H 0.491743 1.296464 0.906507 0.037 Uiso 1 1 calc R U . . .
C013 C 0.1739(4) 1.0515(3) 0.95572(15) 0.0291(8) Uani 1 1 d . . . . .
H013 H 0.217921 0.993591 0.982371 0.035 Uiso 1 1 calc R U . . .
C014 C 1.3824(4) 0.2682(4) 0.41136(15) 0.0295(8) Uani 1 1 d . . . . .
H014 H 1.428953 0.332726 0.389393 0.035 Uiso 1 1 calc R U . . .
C015 C 1.3747(4) 0.0527(3) 0.44794(15) 0.0305(8) Uani 1 1 d . . . . .
H015 H 1.415653 -0.033033 0.450870 0.037 Uiso 1 1 calc R U . . .
C016 C 0.6452(4) 1.3146(4) 0.97445(15) 0.0317(8) Uani 1 1 d . . . . .
H016 H 0.717993 1.362201 0.954530 0.038 Uiso 1 1 calc R U . . .
C017 C 0.8693(4) 0.1827(4) 0.64717(15) 0.0301(8) Uani 1 1 d . . . . .
H01A H 0.942390 0.111767 0.653951 0.036 Uiso 1 1 calc R U . . .
H01B H 0.766589 0.142660 0.647522 0.036 Uiso 1 1 calc R U . . .
C018 C 0.6002(4) 1.2848(4) 1.16843(15) 0.0307(8) Uani 1 1 d . . . . .
H01P H 0.655304 1.260007 1.204348 0.037 Uiso 1 1 calc R U . . .
H01Q H 0.493740 1.299700 1.177571 0.037 Uiso 1 1 calc R U . . .
C019 C 0.0348(4) 1.0185(4) 0.92876(15) 0.0310(8) Uani 1 1 d . . . . .
H019 H -0.014438 0.937912 0.937112 0.037 Uiso 1 1 calc R U . . .
C01A C -0.1896(4) 1.0645(4) 0.86160(16) 0.0319(8) Uani 1 1 d . . . . .
H01R H -0.221511 1.135980 0.836520 0.038 Uiso 1 1 calc R U . . .
H01S H -0.262989 1.059362 0.892423 0.038 Uiso 1 1 calc R U . . .
C01B C 0.8892(4) 0.2903(4) 0.69740(14) 0.0302(8) Uani 1 1 d . . . . .
H01C H 0.839623 0.259195 0.731748 0.036 Uiso 1 1 calc R U . . .
H01D H 0.998176 0.303799 0.708025 0.036 Uiso 1 1 calc R U . . .
C01C C -0.0966(4) 0.9335(4) 0.77322(15) 0.0340(8) Uani 1 1 d . . . . .
H01T H 0.008569 0.956200 0.787237 0.041 Uiso 1 1 calc R U . . .
H01U H -0.131252 1.004520 0.748380 0.041 Uiso 1 1 calc R U . . .
C01D C -0.1941(4) 0.9323(4) 0.82501(16) 0.0335(8) Uani 1 1 d . . . . .
H01V H -0.160169 0.861130 0.849913 0.040 Uiso 1 1 calc R U . . .
H01W H -0.299689 0.910930 0.811180 0.040 Uiso 1 1 calc R U . . .
C01E C 1.6022(4) 0.1182(4) 0.39262(17) 0.0362(9) Uani 1 1 d . . . . .
H01E H 1.676070 0.109060 0.425589 0.043 Uiso 1 1 calc R U . . .
H01F H 1.635012 0.195594 0.371645 0.043 Uiso 1 1 calc R U . . .
C01F C 1.6065(4) -0.0071(4) 0.35123(16) 0.0364(9) Uani 1 1 d . . . . .
H01G H 1.713034 -0.027233 0.344075 0.044 Uiso 1 1 calc R U . . .
H01H H 1.562487 -0.083021 0.370301 0.044 Uiso 1 1 calc R U . . .
C01G C -0.0972(5) 0.8037(4) 0.73630(16) 0.0386(9) Uani 1 1 d . . . . .
H01X H -0.202248 0.779894 0.722493 0.046 Uiso 1 1 calc R U . . .
H01Y H -0.060365 0.732583 0.760693 0.046 Uiso 1 1 calc R U . . .
C01H C 1.5227(5) 0.0065(4) 0.29426(17) 0.0397(9) Uani 1 1 d . . . . .
H01I H 1.571760 0.078099 0.273993 0.048 Uiso 1 1 calc R U . . .
H01J H 1.418456 0.033763 0.301693 0.048 Uiso 1 1 calc R U . . .
C01I C 1.5154(5) -0.1213(4) 0.25395(19) 0.0462(10) Uani 1 1 d . . . . .
H01K H 1.462707 -0.192023 0.273540 0.055 Uiso 1 1 calc R U . . .
H01L H 1.454835 -0.104702 0.218072 0.055 Uiso 1 1 calc R U . . .
C01J C 0.0000(6) 0.8098(5) 0.68421(18) 0.0528(12) Uani 1 1 d . . . . .
H01Z H -0.040905 0.874641 0.658139 0.079 Uiso 1 1 calc R U . . .
H H 0.000356 0.722028 0.663413 0.079 Uiso 1 1 calc R U . . .
HA H 0.103471 0.836545 0.697433 0.079 Uiso 1 1 calc R U . . .
C01K C 1.6675(6) -0.1699(5) 0.2375(2) 0.0629(14) Uani 1 1 d . . . . .
H01M H 1.654549 -0.250649 0.211656 0.094 Uiso 1 1 calc R U . . .
H01N H 1.727191 -0.189568 0.272622 0.094 Uiso 1 1 calc R U . . .
H01O H 1.719965 -0.101148 0.217407 0.094 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
N001 C00N 1.147(5) . ?
C002 C007 1.414(4) . ?
C002 C009 1.489(5) . ?
C002 C00B 1.400(5) . ?
C003 H003 0.9500 . ?
C003 C004 1.390(5) . ?
C003 C007 1.383(5) . ?
C004 C00G 1.395(5) . ?
C004 C00N 1.442(5) . ?
C005 H005 0.9500 . ?
C005 C00F 1.384(5) . ?
C005 C00I 1.390(5) . ?
N006 C00U 1.148(5) . ?
C007 C00D 1.503(4) . ?
C008 C00C 1.395(5) . ?
C008 C00F 1.416(5) . ?
C008 C00L 1.483(5) . ?
C009 C00K 1.407(5) . ?
C009 C00R 1.392(5) . ?
C00A H00D 0.9900 . ?
C00A H00E 0.9900 . ?
C00A C00F 1.506(5) . ?
C00A C018 1.544(5) . ?
C00B H00B 0.9500 . ?
C00B C00G 1.375(5) . ?
C00C H00F 0.9500 . ?
C00C C00J 1.386(5) . ?
C00D H00A 0.9900 . ?
C00D H00C 0.9900 . ?
C00D C01B 1.537(5) . ?
C00E C00S 1.480(5) . ?
C00E C00V 1.395(5) . ?
C00E C013 1.405(5) . ?
C00G H00G 0.9500 . ?
C00H C00O 1.398(5) . ?
C00H C00Q 1.409(5) . ?
C00H C00Y 1.480(5) . ?
C00I C00J 1.396(5) . ?
C00I C00U 1.445(5) . ?
C00J H00J 0.9500 . ?
C00K C00O 1.392(5) . ?
C00K C017 1.509(5) . ?
C00L C00M 1.413(5) . ?
C00L C016 1.396(5) . ?
C00M C00P 1.391(5) . ?
C00M C00Z 1.512(5) . ?
C00O H00O 0.9500 . ?
C00P H00P 0.9500 . ?
C00P C00S 1.397(5) . ?
C00Q H00Q 0.9500 . ?
C00Q C00R 1.384(5) . ?
C00R H00R 0.9500 . ?
C00S C012 1.402(5) . ?
C00T H00T 0.9500 . ?
C00T C00Y 1.402(5) . ?
C00T C014 1.383(5) . ?
C00V H00V 0.9500 . ?
C00V C00X 1.380(5) . ?
C00W C014 1.386(5) . ?
C00W C015 1.409(5) . ?
C00W C01E 1.506(5) . ?
C00X H00X 0.9500 . ?
C00X C010 1.394(5) . ?
C00Y C011 1.399(5) . ?
C00Z H00H 0.9900 . ?
C00Z H00I 0.9900 . ?
C00Z C018 1.536(5) . ?
C010 C019 1.398(5) . ?
C010 C01A 1.509(5) . ?
C011 H011 0.9500 . ?
C011 C015 1.378(5) . ?
C012 H012 0.9500 . ?
C012 C016 1.377(5) . ?
C013 H013 0.9500 . ?
C013 C019 1.379(5) . ?
C014 H014 0.9500 . ?
C015 H015 0.9500 . ?
C016 H016 0.9500 . ?
C017 H01A 0.9900 . ?
C017 H01B 0.9900 . ?
C017 C01B 1.538(5) . ?
C018 H01P 0.9900 . ?
C018 H01Q 0.9900 . ?
C019 H019 0.9500 . ?
C01A H01R 0.9900 . ?
C01A H01S 0.9900 . ?
C01A C01D 1.532(5) . ?
C01B H01C 0.9900 . ?
C01B H01D 0.9900 . ?
C01C H01T 0.9900 . ?
C01C H01U 0.9900 . ?
C01C C01D 1.509(5) . ?
C01C C01G 1.517(5) . ?
C01D H01V 0.9900 . ?
C01D H01W 0.9900 . ?
C01E H01E 0.9900 . ?
C01E H01F 0.9900 . ?
C01E C01F 1.538(5) . ?
C01F H01G 0.9900 . ?
C01F H01H 0.9900 . ?
C01F C01H 1.494(6) . ?
C01G H01X 0.9900 . ?
C01G H01Y 0.9900 . ?
C01G C01J 1.517(6) . ?
C01H H01I 0.9900 . ?
C01H H01J 0.9900 . ?
C01H C01I 1.540(6) . ?
C01I H01K 0.9900 . ?
C01I H01L 0.9900 . ?
C01I C01K 1.503(6) . ?
C01J H01Z 0.9800 . ?
C01J H 0.9800 . ?
C01J HA 0.9800 . ?
C01K H01M 0.9800 . ?
C01K H01N 0.9800 . ?
C01K 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
C007 C002 C009 120.0(3) . . ?
C00B C002 C007 119.5(3) . . ?
C00B C002 C009 120.5(3) . . ?
C004 C003 H003 119.6 . . ?
C007 C003 H003 119.6 . . ?
C007 C003 C004 120.9(3) . . ?
C003 C004 C00G 120.6(3) . . ?
C003 C004 C00N 119.1(3) . . ?
C00G C004 C00N 120.3(3) . . ?
C00F C005 H005 119.4 . . ?
C00F C005 C00I 121.1(3) . . ?
C00I C005 H005 119.4 . . ?
C002 C007 C00D 120.4(3) . . ?
C003 C007 C002 118.8(3) . . ?
C003 C007 C00D 120.8(3) . . ?
C00C C008 C00F 119.6(3) . . ?
C00C C008 C00L 120.6(3) . . ?
C00F C008 C00L 119.8(3) . . ?
C00K C009 C002 120.6(3) . . ?
C00R C009 C002 120.2(3) . . ?
C00R C009 C00K 119.1(3) . . ?
H00D C00A H00E 107.7 . . ?
C00F C00A H00D 108.8 . . ?
C00F C00A H00E 108.8 . . ?
C00F C00A C018 113.6(3) . . ?
C018 C00A H00D 108.8 . . ?
C018 C00A H00E 108.8 . . ?
C002 C00B H00B 119.4 . . ?
C00G C00B C002 121.2(3) . . ?
C00G C00B H00B 119.4 . . ?
C008 C00C H00F 119.3 . . ?
C00J C00C C008 121.3(3) . . ?
C00J C00C H00F 119.3 . . ?
C007 C00D H00A 108.9 . . ?
C007 C00D H00C 108.9 . . ?
C007 C00D C01B 113.2(3) . . ?
H00A C00D H00C 107.7 . . ?
C01B C00D H00A 108.9 . . ?
C01B C00D H00C 108.9 . . ?
C00V C00E C00S 121.7(3) . . ?
C00V C00E C013 116.9(3) . . ?
C013 C00E C00S 121.5(3) . . ?
C005 C00F C008 118.7(3) . . ?
C005 C00F C00A 120.9(3) . . ?
C008 C00F C00A 120.3(3) . . ?
C004 C00G H00G 120.5 . . ?
C00B C00G C004 119.0(3) . . ?
C00B C00G H00G 120.5 . . ?
C00O C00H C00Q 117.6(3) . . ?
C00O C00H C00Y 121.2(3) . . ?
C00Q C00H C00Y 121.2(3) . . ?
C005 C00I C00J 120.5(3) . . ?
C005 C00I C00U 119.1(3) . . ?
C00J C00I C00U 120.3(3) . . ?
C00C C00J C00I 118.8(3) . . ?
C00C C00J H00J 120.6 . . ?
C00I C00J H00J 120.6 . . ?
C009 C00K C017 120.1(3) . . ?
C00O C00K C009 118.7(3) . . ?
C00O C00K C017 121.2(3) . . ?
C00M C00L C008 121.0(3) . . ?
C016 C00L C008 120.4(3) . . ?
C016 C00L C00M 118.6(3) . . ?
C00L C00M C00Z 120.1(3) . . ?
C00P C00M C00L 118.8(3) . . ?
C00P C00M C00Z 121.2(3) . . ?
N001 C00N C004 178.7(4) . . ?
C00H C00O H00O 118.7 . . ?
C00K C00O C00H 122.7(3) . . ?
C00K C00O H00O 118.7 . . ?
C00M C00P H00P 118.7 . . ?
C00M C00P C00S 122.7(3) . . ?
C00S C00P H00P 118.7 . . ?
C00H C00Q H00Q 119.9 . . ?
C00R C00Q C00H 120.2(3) . . ?
C00R C00Q H00Q 119.9 . . ?
C009 C00R H00R 119.2 . . ?
C00Q C00R C009 121.6(3) . . ?
C00Q C00R H00R 119.2 . . ?
C00P C00S C00E 121.2(3) . . ?
C00P C00S C012 117.5(3) . . ?
C012 C00S C00E 121.3(3) . . ?
C00Y C00T H00T 119.6 . . ?
C014 C00T H00T 119.6 . . ?
C014 C00T C00Y 120.8(3) . . ?
N006 C00U C00I 178.5(4) . . ?
C00E C00V H00V 119.2 . . ?
C00X C00V C00E 121.6(3) . . ?
C00X C00V H00V 119.2 . . ?
C014 C00W C015 116.9(3) . . ?
C014 C00W C01E 121.9(3) . . ?
C015 C00W C01E 121.1(3) . . ?
C00V C00X H00X 119.1 . . ?
C00V C00X C010 121.8(3) . . ?
C010 C00X H00X 119.1 . . ?
C00T C00Y C00H 121.4(3) . . ?
C011 C00Y C00H 121.0(3) . . ?
C011 C00Y C00T 117.5(3) . . ?
C00M C00Z H00H 108.8 . . ?
C00M C00Z H00I 108.8 . . ?
C00M C00Z C018 114.0(3) . . ?
H00H C00Z H00I 107.7 . . ?
C018 C00Z H00H 108.8 . . ?
C018 C00Z H00I 108.8 . . ?
C00X C010 C019 116.8(3) . . ?
C00X C010 C01A 122.1(3) . . ?
C019 C010 C01A 121.1(3) . . ?
C00Y C011 H011 119.4 . . ?
C015 C011 C00Y 121.1(3) . . ?
C015 C011 H011 119.4 . . ?
C00S C012 H012 119.6 . . ?
C016 C012 C00S 120.7(3) . . ?
C016 C012 H012 119.6 . . ?
C00E C013 H013 119.4 . . ?
C019 C013 C00E 121.2(3) . . ?
C019 C013 H013 119.4 . . ?
C00T C014 C00W 122.1(3) . . ?
C00T C014 H014 119.0 . . ?
C00W C014 H014 119.0 . . ?
C00W C015 H015 119.3 . . ?
C011 C015 C00W 121.5(3) . . ?
C011 C015 H015 119.3 . . ?
C00L C016 H016 119.2 . . ?
C012 C016 C00L 121.7(4) . . ?
C012 C016 H016 119.2 . . ?
C00K C017 H01A 108.7 . . ?
C00K C017 H01B 108.7 . . ?
C00K C017 C01B 114.1(3) . . ?
H01A C017 H01B 107.6 . . ?
C01B C017 H01A 108.7 . . ?
C01B C017 H01B 108.7 . . ?
C00A C018 H01P 109.3 . . ?
C00A C018 H01Q 109.3 . . ?
C00Z C018 C00A 111.6(3) . . ?
C00Z C018 H01P 109.3 . . ?
C00Z C018 H01Q 109.3 . . ?
H01P C018 H01Q 108.0 . . ?
C010 C019 H019 119.1 . . ?
C013 C019 C010 121.8(3) . . ?
C013 C019 H019 119.1 . . ?
C010 C01A H01R 108.9 . . ?
C010 C01A H01S 108.9 . . ?
C010 C01A C01D 113.3(3) . . ?
H01R C01A H01S 107.7 . . ?
C01D C01A H01R 108.9 . . ?
C01D C01A H01S 108.9 . . ?
C00D C01B C017 112.5(3) . . ?
C00D C01B H01C 109.1 . . ?
C00D C01B H01D 109.1 . . ?
C017 C01B H01C 109.1 . . ?
C017 C01B H01D 109.1 . . ?
H01C C01B H01D 107.8 . . ?
H01T C01C H01U 107.6 . . ?
C01D C01C H01T 108.6 . . ?
C01D C01C H01U 108.6 . . ?
C01D C01C C01G 114.7(3) . . ?
C01G C01C H01T 108.6 . . ?
C01G C01C H01U 108.6 . . ?
C01A C01D H01V 108.9 . . ?
C01A C01D H01W 108.9 . . ?
C01C C01D C01A 113.3(3) . . ?
C01C C01D H01V 108.9 . . ?
C01C C01D H01W 108.9 . . ?
H01V C01D H01W 107.7 . . ?
C00W C01E H01E 108.5 . . ?
C00W C01E H01F 108.5 . . ?
C00W C01E C01F 115.0(3) . . ?
H01E C01E H01F 107.5 . . ?
C01F C01E H01E 108.5 . . ?
C01F C01E H01F 108.5 . . ?
C01E C01F H01G 108.9 . . ?
C01E C01F H01H 108.9 . . ?
H01G C01F H01H 107.7 . . ?
C01H C01F C01E 113.2(3) . . ?
C01H C01F H01G 108.9 . . ?
C01H C01F H01H 108.9 . . ?
C01C C01G H01X 109.0 . . ?
C01C C01G H01Y 109.0 . . ?
C01C C01G C01J 113.1(4) . . ?
H01X C01G H01Y 107.8 . . ?
C01J C01G H01X 109.0 . . ?
C01J C01G H01Y 109.0 . . ?
C01F C01H H01I 108.7 . . ?
C01F C01H H01J 108.7 . . ?
C01F C01H C01I 114.1(3) . . ?
H01I C01H H01J 107.6 . . ?
C01I C01H H01I 108.7 . . ?
C01I C01H H01J 108.7 . . ?
C01H C01I H01K 108.8 . . ?
C01H C01I H01L 108.8 . . ?
H01K C01I H01L 107.7 . . ?
C01K C01I C01H 113.8(4) . . ?
C01K C01I H01K 108.8 . . ?
C01K C01I H01L 108.8 . . ?
C01G C01J H01Z 109.5 . . ?
C01G C01J H 109.5 . . ?
C01G C01J HA 109.5 . . ?
H01Z C01J H 109.5 . . ?
H01Z C01J HA 109.5 . . ?
H C01J HA 109.5 . . ?
C01I C01K H01M 109.5 . . ?
C01I C01K H01N 109.5 . . ?
C01I C01K H01O 109.5 . . ?
H01M C01K H01N 109.5 . . ?
H01M C01K H01O 109.5 . . ?
H01N C01K 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
C002 C007 C00D C01B -72.6(4) . . . . ?
C002 C009 C00K C00O -177.7(3) . . . . ?
C002 C009 C00K C017 4.6(5) . . . . ?
C002 C009 C00R C00Q 176.5(3) . . . . ?
C002 C00B C00G C004 0.0(5) . . . . ?
C003 C004 C00G C00B -0.1(5) . . . . ?
C003 C007 C00D C01B 108.6(3) . . . . ?
C004 C003 C007 C002 -1.3(5) . . . . ?
C004 C003 C007 C00D 177.5(3) . . . . ?
C005 C00I C00J C00C -0.9(5) . . . . ?
C007 C002 C009 C00K 46.8(5) . . . . ?
C007 C002 C009 C00R -132.3(3) . . . . ?
C007 C002 C00B C00G -0.6(5) . . . . ?
C007 C003 C004 C00G 0.8(5) . . . . ?
C007 C003 C004 C00N -178.3(3) . . . . ?
C007 C00D C01B C017 46.0(4) . . . . ?
C008 C00C C00J C00I 1.5(5) . . . . ?
C008 C00L C00M C00P 176.2(3) . . . . ?
C008 C00L C00M C00Z -4.8(5) . . . . ?
C008 C00L C016 C012 -176.6(3) . . . . ?
C009 C002 C007 C003 179.3(3) . . . . ?
C009 C002 C007 C00D 0.5(5) . . . . ?
C009 C002 C00B C00G -178.6(3) . . . . ?
C009 C00K C00O C00H 0.4(5) . . . . ?
C009 C00K C017 C01B -72.8(4) . . . . ?
C00B C002 C007 C003 1.2(5) . . . . ?
C00B C002 C007 C00D -177.7(3) . . . . ?
C00B C002 C009 C00K -135.1(3) . . . . ?
C00B C002 C009 C00R 45.8(5) . . . . ?
C00C C008 C00F C005 -1.7(5) . . . . ?
C00C C008 C00F C00A 175.0(3) . . . . ?
C00C C008 C00L C00M 137.0(3) . . . . ?
C00C C008 C00L C016 -43.9(5) . . . . ?
C00E C00S C012 C016 177.0(3) . . . . ?
C00E C00V C00X C010 -0.4(5) . . . . ?
C00E C013 C019 C010 -0.5(5) . . . . ?
C00F C005 C00I C00J -1.0(5) . . . . ?
C00F C005 C00I C00U 175.6(3) . . . . ?
C00F C008 C00C C00J -0.2(5) . . . . ?
C00F C008 C00L C00M -45.1(4) . . . . ?
C00F C008 C00L C016 133.9(3) . . . . ?
C00F C00A C018 C00Z -44.9(4) . . . . ?
C00H C00Q C00R C009 1.9(5) . . . . ?
C00H C00Y C011 C015 -177.2(3) . . . . ?
C00I C005 C00F C008 2.3(5) . . . . ?
C00I C005 C00F C00A -174.4(3) . . . . ?
C00K C009 C00R C00Q -2.5(5) . . . . ?
C00K C017 C01B C00D 39.2(4) . . . . ?
C00L C008 C00C C00J 177.6(3) . . . . ?
C00L C008 C00F C005 -179.6(3) . . . . ?
C00L C008 C00F C00A -2.8(5) . . . . ?
C00L C00M C00P C00S 0.6(5) . . . . ?
C00L C00M C00Z C018 73.8(4) . . . . ?
C00M C00L C016 C012 2.5(5) . . . . ?
C00M C00P C00S C00E -177.5(3) . . . . ?
C00M C00P C00S C012 2.0(5) . . . . ?
C00M C00Z C018 C00A -40.7(4) . . . . ?
C00N C004 C00G C00B 178.9(3) . . . . ?
C00O C00H C00Q C00R -0.2(5) . . . . ?
C00O C00H C00Y C00T -140.2(3) . . . . ?
C00O C00H C00Y C011 38.2(5) . . . . ?
C00O C00K C017 C01B 109.6(4) . . . . ?
C00P C00M C00Z C018 -107.2(4) . . . . ?
C00P C00S C012 C016 -2.5(5) . . . . ?
C00Q C00H C00O C00K -1.0(5) . . . . ?
C00Q C00H C00Y C00T 38.2(5) . . . . ?
C00Q C00H C00Y C011 -143.4(3) . . . . ?
C00R C009 C00K C00O 1.4(5) . . . . ?
C00R C009 C00K C017 -176.3(3) . . . . ?
C00S C00E C00V C00X -178.8(3) . . . . ?
C00S C00E C013 C019 179.2(3) . . . . ?
C00S C012 C016 C00L 0.3(5) . . . . ?
C00T C00Y C011 C015 1.3(5) . . . . ?
C00U C00I C00J C00C -177.5(3) . . . . ?
C00V C00E C00S C00P 145.6(3) . . . . ?
C00V C00E C00S C012 -33.9(5) . . . . ?
C00V C00E C013 C019 0.2(5) . . . . ?
C00V C00X C010 C019 0.1(5) . . . . ?
C00V C00X C010 C01A 178.8(3) . . . . ?
C00W C01E C01F C01H 69.7(5) . . . . ?
C00X C010 C019 C013 0.3(5) . . . . ?
C00X C010 C01A C01D 120.7(4) . . . . ?
C00Y C00H C00O C00K 177.4(3) . . . . ?
C00Y C00H C00Q C00R -178.6(3) . . . . ?
C00Y C00T C014 C00W 0.5(5) . . . . ?
C00Y C011 C015 C00W 1.2(5) . . . . ?
C00Z C00M C00P C00S -178.4(3) . . . . ?
C010 C01A C01D C01C -63.9(4) . . . . ?
C013 C00E C00S C00P -33.4(5) . . . . ?
C013 C00E C00S C012 147.2(3) . . . . ?
C013 C00E C00V C00X 0.2(5) . . . . ?
C014 C00T C00Y C00H 176.3(3) . . . . ?
C014 C00T C00Y C011 -2.2(5) . . . . ?
C014 C00W C015 C011 -2.9(5) . . . . ?
C014 C00W C01E C01F -125.9(4) . . . . ?
C015 C00W C014 C00T 2.0(5) . . . . ?
C015 C00W C01E C01F 57.4(5) . . . . ?
C016 C00L C00M C00P -2.9(5) . . . . ?
C016 C00L C00M C00Z 176.2(3) . . . . ?
C017 C00K C00O C00H 178.0(3) . . . . ?
C018 C00A C00F C005 -109.2(4) . . . . ?
C018 C00A C00F C008 74.1(4) . . . . ?
C019 C010 C01A C01D -60.7(4) . . . . ?
C01A C010 C019 C013 -178.4(3) . . . . ?
C01D C01C C01G C01J 179.1(3) . . . . ?
C01E C00W C014 C00T -174.9(3) . . . . ?
C01E C00W C015 C011 174.0(3) . . . . ?
C01E C01F C01H C01I -175.6(3) . . . . ?
C01F C01H C01I C01K -60.8(5) . . . . ?
C01G C01C C01D C01A 179.5(3) . . . . ?

_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a mylar loop in perfluoroether oil'
_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 2.476
_oxdiff_exptl_absorpt_empirical_full_min 0.350
