# 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. 
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data_tw19ca
_database_code_depnum_ccdc_archive 'CCDC 2302632'
loop_
_audit_author_name
_audit_author_address
'Bibek Prajapati'
;university of wroclaw
Poland
;
_audit_update_record             
;
2023-10-22 deposited with the CCDC.	2024-05-21 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2013
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C56 H58 S, 1.5(C7 D8)'
_chemical_formula_sum            'C66.50 H58 D12 S'
_chemical_formula_weight         913.35
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
D D 0.0000 0.0000 '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                   9.2015(19)
_cell_length_b                   15.281(4)
_cell_length_c                   20.007(3)
_cell_angle_alpha                104.66(2)
_cell_angle_beta                 97.26(2)
_cell_angle_gamma                102.40(2)
_cell_volume                     2609.0(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    19930
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      60
_cell_measurement_theta_min      2.3
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.735
_exptl_absorpt_coefficient_mu    0.843
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.741
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light pink'
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             970
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            39794
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        67.000
_diffrn_reflns_theta_max         73.983
_diffrn_reflns_theta_min         2.326
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8290
_reflns_number_total             10083
_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 1.171.42.72a (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    ?
_computing_publication_material  ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         0.603
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     665
_refine_ls_number_reflns         10083
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0575
_refine_ls_restrained_S_all      1.087
_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)+(0.1161P)²+0.3112P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1654
_refine_ls_wR_factor_ref         0.1725
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Others
 Fixed Sof: D1C(0.5) C7C(0.5) D7CA(0.5) D7CB(0.5) D7CC(0.5) C1D(0.5) C2D(0.5)
 D2D(0.5) C3D(0.5) D3D(0.5) C4D(0.5) D4D(0.5) C5D(0.5) D5D(0.5) C6D(0.5)
 D6D(0.5) C7D(0.5) D7DA(0.5) D7DB(0.5) D7DC(0.5) C1E(0.5) C2E(0.5) D2E(0.5)
 C3E(0.5) D3E(0.5) C4E(0.5) D4E(0.5) C5E(0.5) D5E(0.5) C6E(0.5) D6E(0.5)
 C7E(0.5) D7EA(0.5) D7EB(0.5) D7EC(0.5)
 Fixed Uiso: H3A(0.029) H6(0.029) H8A(0.036) H9A(0.044) H10A(0.045) H11A(0.04)
 H16A(0.036) H18A(0.038) H20A(0.035) H21A(0.051) H21B(0.051) H21C(0.051)
 H22A(0.056) H22B(0.056) H22C(0.056) H25(0.042) H24A(0.058) H24B(0.058)
 H24C(0.058) H25A(0.069) H25B(0.069) H25C(0.069) H26A(0.043) H27A(0.065)
 H27B(0.065) H27C(0.065) H28A(0.068) H28B(0.068) H28C(0.068) H3B(0.029)
 H6B(0.03) H8B(0.034) H9B(0.038) H10B(0.04) H11B(0.035) H16B(0.031) H18B(0.032)
 H20B(0.038) H21D(0.06) H21E(0.06) H21F(0.06) H22D(0.069) H22E(0.069)
 H22F(0.069) H23B(0.034) H24D(0.053) H24E(0.053) H24F(0.053) H25D(0.054)
 H25E(0.054) H25F(0.054) H26B(0.042) H27D(0.071) H27E(0.071) H27F(0.071)
 H28D(0.077) H28E(0.077) H28F(0.077) D1C(0.063) D2C(0.057) D3C(0.061)
 D7CA(0.098) D7CB(0.098) D7CC(0.098) D2D(0.071) D3D(0.141) D4D(0.175)
 D5D(0.134) D6D(0.107) D7DA(0.135) D7DB(0.135) D7DC(0.135) D2E(0.094)
 D3E(0.129) D4E(0.083) D5E(0.085) D6E(0.071) D7EA(0.163) D7EB(0.163) D7EC(0.163)
 Fixed X: H3A(0.4045) H6(0.478) H8A(0.1861) H9A(-0.0011) H10A(-0.0714)
 H11A(0.0424) H16A(0.439) H18A(0.1286) H20A(0.403) H21A(0.6643) H21B(0.6717)
 H21C(0.613) H22A(0.3443) H22B(0.4977) H22C(0.5049) H25(0.2175) H24A(0.538)
 H24B(0.4487) H24C(0.4581) H25A(0.2989) H25B(0.206) H25C(0.3873) H26A(0.0877)
 H27A(-0.1215) H27B(-0.1671) H27C(-0.1063) H28A(0.1885) H28B(0.0139)
 H28C(0.062) H3B(0.5648) H6B(0.851) H8B(0.6432) H9B(0.7444) H10B(0.9109)
 H11B(0.9848) H16B(1.0024) H18B(1.3423) H20B(0.7292) H21D(0.8235) H21E(0.6504)
 H21F(0.7813) H22D(0.7223) H22E(0.5763) H22F(0.6951) H23B(1.2946) H24D(1.222)
 H24E(1.2878) H24F(1.1213) H25D(1.4986) H25E(1.5131) H25F(1.4548) H26B(1.1244)
 H27D(1.4288) H27E(1.3706) H27F(1.3194) H28D(1.152) H28E(1.2749) H28F(1.324)
 D1C(0.7582) D2C(0.8071) D3C(0.9561) D7CA(0.6374) D7CB(0.7009) D7CC(0.6549)
 D2D(0.879) D3D(0.6942) D4D(0.6762) D5D(0.843) D6D(1.0279) D7DA(1.1591)
 D7DB(1.1372) D7DC(1.034) D2E(0.851) D3E(0.6484) D4E(0.5937) D5E(0.7416)
 D6E(0.9442) D7EA(1.0859) D7EB(1.0121) D7EC(1.1272)
 Fixed Y: H3A(0.1933) H6(0.5044) H8A(0.1674) H9A(0.1819) H10A(0.3211)
 H11A(0.4506) H16A(0.7628) H18A(0.6897) H20A(0.5269) H21A(0.6614) H21B(0.5825)
 H21C(0.5533) H22A(0.6476) H22B(0.6248) H22C(0.716) H25(0.849) H24A(0.882)
 H24B(0.8518) H24C(0.9526) H25A(0.969) H25B(0.8781) H25C(0.9078) H26A(0.4411)
 H27A(0.556) H27B(0.4458) H27C(0.4842) H28A(0.5183) H28B(0.4648) H28C(0.5758)
 H3B(0.1087) H6B(0.3014) H8B(-0.0578) H9B(-0.1857) H10B(-0.1816) H11B(-0.048)
 H16B(0.1669) H18B(0.2637) H20B(0.0539) H21D(-0.0196) H21E(-0.0167)
 H21F(0.0562) H22D(0.1975) H22E(0.1305) H22F(0.2058) H23B(0.2056) H24D(0.3819)
 H24E(0.3455) H24F(0.294) H25D(0.2665) H25E(0.3295) H25F(0.3645) H26B(0.1695)
 H27D(0.2066) H27E(0.1656) H27F(0.1034) H28D(0.3321) H28E(0.3115) H28F(0.3464)
 D1C(0.4351) D2C(0.5738) D3C(0.3621) D7CA(0.3848) D7CB(0.3835) D7CC(0.4742)
 D2D(-0.0073) D3D(0.048) D4D(0.2012) D5D(0.299) D6D(0.2437) D7DA(0.1306)
 D7DB(0.0445) D7DC(0.035) D2E(-0.0127) D3E(0.0137) D4E(0.1598) D5E(0.2794)
 D6E(0.2529) D7EA(0.0563) D7EB(0.0928) D7EC(0.1657)
 Fixed Z: H3A(0.1101) H6(0.2585) H8A(-0.0061) H9A(-0.0912) H10A(-0.0788)
 H11A(0.0198) H16A(0.157) H18A(0.2714) H20A(0.0536) H21A(0.1433) H21B(0.0748)
 H21C(0.1399) H22A(0.0089) H22B(-0.0113) H22C(0.051) H25(0.2834) H24A(0.2914)
 H24B(0.349) H24C(0.3374) H25A(0.2343) H25B(0.172) H25C(0.1854) H26A(0.2049)
 H27A(0.2132) H27B(0.2037) H27C(0.1423) H28A(0.3249) H28B(0.3146) H28C(0.3282)
 H3B(0.1649) H6B(0.39) H8B(0.1376) H9B(0.1406) H10B(0.2402) H11B(0.3384)
 H16B(0.5829) H18B(0.4906) H20B(0.4235) H21D(0.5074) H21E(0.5063) H21F(0.5679)
 H22D(0.5457) H22E(0.4896) H22F(0.4672) H23B(0.6395) H24D(0.6569) H24E(0.7197)
 H24F(0.6742) H25D(0.5905) H25E(0.6694) H25F(0.6044) H26B(0.3142) H27D(0.3869)
 H27E(0.3035) H27F(0.354) H28D(0.3573) H28E(0.3097) H28F(0.3936) D1C(0.5178)
 D2C(0.4855) D3C(0.5333) D7CA(0.4731) D7CB(0.551) D7CC(0.5387) D2D(0.0351) D3D(-
 0.0208) D4D(0.0259) D5D(0.1286) D6D(0.1846) D7DA(0.1877) D7DB(0.119)
 D7DC(0.1768) D2E(0.027) D3E(-0.0414) D4E(-0.012) D5E(0.086) D6E(0.1544)
 D7EA(0.1195) D7EB(0.1861) D7EC(0.16)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     'direct methods'
_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
S S 0.66675(4) 0.40800(3) 0.32820(2) 0.02537(13) Uani 1 1 d . . . . .
C1A C 0.53931(18) 0.38214(12) 0.24885(8) 0.0229(3) Uani 1 1 d . . . . .
C2A C 0.52050(17) 0.28853(12) 0.20576(9) 0.0227(3) Uani 1 1 d . . . . .
C3A C 0.41791(18) 0.25498(12) 0.13969(9) 0.0240(3) Uani 1 1 d . . . . .
H3A H 0.4045 0.1933 0.1101 0.029 Uiso 1 1 calc R U . . .
C4A C 0.33944(17) 0.31363(12) 0.11991(9) 0.0231(3) Uani 1 1 d . . . . .
C5A C 0.36162(18) 0.40832(12) 0.16357(9) 0.0242(3) Uani 1 1 d . . . . .
C6A C 0.46316(18) 0.44241(12) 0.22922(9) 0.0240(3) Uani 1 1 d . . . . .
H6 H 0.4780 0.5044 0.2585 0.029 Uiso 1 1 calc R U . . .
C7A C 0.22448(18) 0.30044(12) 0.05759(9) 0.0252(4) Uani 1 1 d . . . . .
C8A C 0.15743(19) 0.22455(13) -0.00056(10) 0.0304(4) Uani 1 1 d . . . . .
H8A H 0.1861 0.1674 -0.0061 0.036 Uiso 1 1 calc R U . . .
C9A C 0.0463(2) 0.23369(15) -0.05108(10) 0.0370(4) Uani 1 1 d . . . . .
H9A H -0.0011 0.1819 -0.0912 0.044 Uiso 1 1 calc R U . . .
C10A C 0.0042(2) 0.31653(15) -0.04371(10) 0.0375(4) Uani 1 1 d . . . . .
H10A H -0.0714 0.3211 -0.0788 0.045 Uiso 1 1 calc R U . . .
C11A C 0.0715(2) 0.39362(14) 0.01465(10) 0.0335(4) Uani 1 1 d . . . . .
H11A H 0.0424 0.4506 0.0198 0.040 Uiso 1 1 calc R U . . .
C12A C 0.18245(18) 0.38543(13) 0.06538(9) 0.0266(4) Uani 1 1 d . . . . .
C13A C 0.26988(18) 0.45317(12) 0.13052(9) 0.0254(4) Uani 1 1 d . . . . .
C14A C 0.26782(18) 0.55269(12) 0.15842(9) 0.0258(4) Uani 1 1 d . . . . .
C15A C 0.36193(19) 0.62178(12) 0.13721(9) 0.0273(4) Uani 1 1 d . . . . .
C16A C 0.37236(19) 0.71583(13) 0.16991(10) 0.0298(4) Uani 1 1 d . . . . .
H16A H 0.4390 0.7628 0.1570 0.036 Uiso 1 1 calc R U . . .
C17A C 0.28738(19) 0.74274(13) 0.22106(10) 0.0305(4) Uani 1 1 d . . . . .
C18A C 0.18983(19) 0.67262(13) 0.23800(10) 0.0316(4) Uani 1 1 d . . . . .
H18A H 0.1286 0.6897 0.2714 0.038 Uiso 1 1 calc R U . . .
C19A C 0.17789(19) 0.57758(13) 0.20785(10) 0.0299(4) Uani 1 1 d . . . . .
C20A C 0.4527(2) 0.59377(13) 0.08037(10) 0.0294(4) Uani 1 1 d . . . . .
H20A H 0.4030 0.5269 0.0536 0.035 Uiso 1 1 calc R U . . .
C21A C 0.6150(2) 0.59814(14) 0.11247(11) 0.0339(4) Uani 1 1 d . . . . .
H21A H 0.6643 0.6614 0.1433 0.051 Uiso 1 1 calc R U . . .
H21B H 0.6717 0.5825 0.0748 0.051 Uiso 1 1 calc R U . . .
H21C H 0.6130 0.5533 0.1399 0.051 Uiso 1 1 calc R U . . .
C22A C 0.4496(2) 0.65065(15) 0.02750(11) 0.0372(4) Uani 1 1 d . . . . .
H22A H 0.3443 0.6476 0.0089 0.056 Uiso 1 1 calc R U . . .
H22B H 0.4977 0.6248 -0.0113 0.056 Uiso 1 1 calc R U . . .
H22C H 0.5049 0.7160 0.0510 0.056 Uiso 1 1 calc R U . . .
C23A C 0.3044(2) 0.84555(14) 0.25837(11) 0.0350(4) Uani 1 1 d . . . . .
H25 H 0.2175 0.8490 0.2834 0.042 Uiso 1 1 calc R U . . .
C24A C 0.4505(2) 0.88668(14) 0.31407(11) 0.0385(4) Uani 1 1 d . . . . .
H24A H 0.5380 0.8820 0.2914 0.058 Uiso 1 1 calc R U . . .
H24B H 0.4487 0.8518 0.3490 0.058 Uiso 1 1 calc R U . . .
H24C H 0.4581 0.9526 0.3374 0.058 Uiso 1 1 calc R U . . .
C25A C 0.2986(3) 0.90550(15) 0.20801(12) 0.0460(5) Uani 1 1 d . . . . .
H25A H 0.2989 0.9690 0.2343 0.069 Uiso 1 1 calc R U . . .
H25B H 0.2060 0.8781 0.1720 0.069 Uiso 1 1 calc R U . . .
H25C H 0.3873 0.9078 0.1854 0.069 Uiso 1 1 calc R U . . .
C26A C 0.0662(2) 0.50247(14) 0.22635(11) 0.0356(4) Uani 1 1 d . . . . .
H26A H 0.0877 0.4411 0.2049 0.043 Uiso 1 1 calc R U . . .
C27A C -0.0969(2) 0.49657(17) 0.19338(11) 0.0431(5) Uani 1 1 d . . . . .
H27A H -0.1215 0.5560 0.2132 0.065 Uiso 1 1 calc R U . . .
H27B H -0.1671 0.4458 0.2037 0.065 Uiso 1 1 calc R U . . .
H27C H -0.1063 0.4842 0.1423 0.065 Uiso 1 1 calc R U . . .
C28A C 0.0843(2) 0.51664(18) 0.30559(12) 0.0451(5) Uani 1 1 d . . . . .
H28A H 0.1885 0.5183 0.3249 0.068 Uiso 1 1 calc R U . . .
H28B H 0.0139 0.4648 0.3146 0.068 Uiso 1 1 calc R U . . .
H28C H 0.0620 0.5758 0.3282 0.068 Uiso 1 1 calc R U . . .
C1B C 0.69805(18) 0.29598(12) 0.30497(9) 0.0240(3) Uani 1 1 d . . . . .
C2B C 0.61065(18) 0.24008(12) 0.23724(9) 0.0241(3) Uani 1 1 d . . . . .
C3B C 0.62140(18) 0.14660(12) 0.20981(9) 0.0245(3) Uani 1 1 d . . . . .
H3B H 0.5648 0.1087 0.1649 0.029 Uiso 1 1 calc R U . . .
C4B C 0.71510(18) 0.11268(12) 0.24958(9) 0.0247(3) Uani 1 1 d . . . . .
C5B C 0.80102(18) 0.16969(12) 0.31842(9) 0.0245(3) Uani 1 1 d . . . . .
C6B C 0.79304(18) 0.26296(12) 0.34551(9) 0.0249(3) Uani 1 1 d . . . . .
H6B H 0.8510 0.3014 0.3900 0.030 Uiso 1 1 calc R U . . .
C7B C 0.75373(18) 0.02261(12) 0.23590(9) 0.0250(4) Uani 1 1 d . . . . .
C8B C 0.71173(19) -0.05568(12) 0.17802(9) 0.0282(4) Uani 1 1 d . . . . .
H8B H 0.6432 -0.0578 0.1376 0.034 Uiso 1 1 calc R U . . .
C9B C 0.7720(2) -0.13160(13) 0.18009(10) 0.0314(4) Uani 1 1 d . . . . .
H9B H 0.7444 -0.1857 0.1406 0.038 Uiso 1 1 calc R U . . .
C10B C 0.8721(2) -0.12892(13) 0.23957(10) 0.0331(4) Uani 1 1 d . . . . .
H10B H 0.9109 -0.1816 0.2402 0.040 Uiso 1 1 calc R U . . .
C11B C 0.9161(2) -0.04980(12) 0.29814(10) 0.0293(4) Uani 1 1 d . . . . .
H11B H 0.9848 -0.0480 0.3384 0.035 Uiso 1 1 calc R U . . .
C12B C 0.85705(18) 0.02622(12) 0.29630(9) 0.0262(4) Uani 1 1 d . . . . .
C13B C 0.88609(18) 0.11761(12) 0.34722(9) 0.0247(3) Uani 1 1 d . . . . .
C14B C 0.99126(18) 0.15140(11) 0.41648(9) 0.0230(3) Uani 1 1 d . . . . .
C15B C 0.93812(18) 0.13915(12) 0.47749(9) 0.0257(4) Uani 1 1 d . . . . .
C16B C 1.03820(19) 0.17511(12) 0.54182(9) 0.0260(4) Uani 1 1 d . . . . .
H16B H 1.0024 0.1669 0.5829 0.031 Uiso 1 1 calc R U . . .
C17B C 1.18899(19) 0.22268(12) 0.54843(9) 0.0254(4) Uani 1 1 d . . . . .
C18B C 1.23960(18) 0.23219(12) 0.48735(9) 0.0270(4) Uani 1 1 d . . . . .
H18B H 1.3423 0.2637 0.4906 0.032 Uiso 1 1 calc R U . . .
C19B C 1.14352(19) 0.19662(12) 0.42137(9) 0.0268(4) Uani 1 1 d . . . . .
C20B C 0.77335(19) 0.09017(14) 0.47370(10) 0.0318(4) Uani 1 1 d . . . . .
H20B H 0.7292 0.0539 0.4235 0.038 Uiso 1 1 calc R U . . .
C21B C 0.7555(2) 0.02132(14) 0.51779(13) 0.0401(5) Uani 1 1 d . . . . .
H21D H 0.8235 -0.0196 0.5074 0.060 Uiso 1 1 calc R U . . .
H21E H 0.6504 -0.0167 0.5063 0.060 Uiso 1 1 calc R U . . .
H21F H 0.7813 0.0562 0.5679 0.060 Uiso 1 1 calc R U . . .
C22B C 0.6837(2) 0.16248(16) 0.49605(14) 0.0459(6) Uani 1 1 d . . . . .
H22D H 0.7223 0.1975 0.5457 0.069 Uiso 1 1 calc R U . . .
H22E H 0.5763 0.1305 0.4896 0.069 Uiso 1 1 calc R U . . .
H22F H 0.6951 0.2058 0.4672 0.069 Uiso 1 1 calc R U . . .
C23B C 1.29100(19) 0.26037(13) 0.62116(9) 0.0286(4) Uani 1 1 d . . . . .
H23B H 1.2946 0.2056 0.6395 0.034 Uiso 1 1 calc R U . . .
C24B C 1.2245(2) 0.32640(14) 0.67264(10) 0.0350(4) Uani 1 1 d . . . . .
H24D H 1.2220 0.3819 0.6569 0.053 Uiso 1 1 calc R U . . .
H24E H 1.2878 0.3455 0.7197 0.053 Uiso 1 1 calc R U . . .
H24F H 1.1213 0.2940 0.6742 0.053 Uiso 1 1 calc R U . . .
C25B C 1.4539(2) 0.30963(15) 0.62138(10) 0.0363(4) Uani 1 1 d . . . . .
H25D H 1.4986 0.2665 0.5905 0.054 Uiso 1 1 calc R U . . .
H25E H 1.5131 0.3295 0.6694 0.054 Uiso 1 1 calc R U . . .
H25F H 1.4548 0.3645 0.6044 0.054 Uiso 1 1 calc R U . . .
C26B C 1.2054(2) 0.20683(15) 0.35602(10) 0.0349(4) Uani 1 1 d . . . . .
H26B H 1.1244 0.1695 0.3142 0.042 Uiso 1 1 calc R U . . .
C27B C 1.3434(3) 0.16703(18) 0.34955(12) 0.0475(5) Uani 1 1 d . . . . .
H27D H 1.4288 0.2066 0.3869 0.071 Uiso 1 1 calc R U . . .
H27E H 1.3706 0.1656 0.3035 0.071 Uiso 1 1 calc R U . . .
H27F H 1.3194 0.1034 0.3540 0.071 Uiso 1 1 calc R U . . .
C28B C 1.2424(3) 0.30830(18) 0.35397(14) 0.0514(6) Uani 1 1 d . . . . .
H28D H 1.1520 0.3321 0.3573 0.077 Uiso 1 1 calc R U . . .
H28E H 1.2749 0.3115 0.3097 0.077 Uiso 1 1 calc R U . . .
H28F H 1.3240 0.3464 0.3936 0.077 Uiso 1 1 calc R U . . .
C1C C 1.1437(3) 0.53866(18) 0.48926(12) 0.0527(6) Uani 1 1 d D . . . .
D1C D 1.2418 0.5649 0.4822 0.063 Uiso 0.5 1 calc R U P A 1
C2C C 1.1140(3) 0.45642(17) 0.50870(11) 0.0476(5) Uani 1 1 d . . . . .
D2C D 1.1929 0.4262 0.5145 0.057 Uiso 1 1 calc R U . . .
C3C C 1.0262(3) 0.58194(17) 0.48035(12) 0.0506(6) Uani 1 1 d . . . . .
D3C D 1.0439 0.6379 0.4667 0.061 Uiso 1 1 calc R U . . .
C7C C 1.3011(5) 0.5773(4) 0.4809(3) 0.0654(14) Uani 0.5 1 d D . P B 2
D7CA D 1.3626 0.6152 0.5269 0.098 Uiso 0.5 1 calc R U P B 2
D7CB D 1.2991 0.6165 0.4490 0.098 Uiso 0.5 1 calc R U P B 2
D7CC D 1.3451 0.5258 0.4613 0.098 Uiso 0.5 1 calc R U P B 2
C1D C 0.9709(8) 0.1130(4) 0.1151(4) 0.071(2) Uani 0.5 1 d DG . P C 3
C2D C 0.8717(9) 0.0549(4) 0.0541(4) 0.059(2) Uani 0.5 1 d G . P C 3
D2D D 0.8790 -0.0073 0.0351 0.071 Uiso 0.5 1 calc R U P C 3
C3D C 0.7619(9) 0.0877(6) 0.0209(4) 0.118(4) Uani 0.5 1 d G . P C 3
D3D D 0.6942 0.0480 -0.0208 0.141 Uiso 0.5 1 calc R U P C 3
C4D C 0.7512(9) 0.1787(6) 0.0487(5) 0.146(7) Uani 0.5 1 d G . P C 3
D4D D 0.6762 0.2012 0.0259 0.175 Uiso 0.5 1 calc R U P C 3
C5D C 0.8504(10) 0.2368(4) 0.1096(5) 0.112(5) Uani 0.5 1 d G . P C 3
D5D D 0.8430 0.2990 0.1286 0.134 Uiso 0.5 1 calc R U P C 3
C6D C 0.9602(8) 0.2040(4) 0.1429(4) 0.089(3) Uani 0.5 1 d G . P C 3
D6D D 1.0279 0.2437 0.1846 0.107 Uiso 0.5 1 calc R U P C 3
C7D C 1.0850(12) 0.0778(9) 0.1529(6) 0.090(3) Uani 0.5 1 d D . P C 3
D7DA D 1.1591 0.1306 0.1877 0.135 Uiso 0.5 1 d R U P C 3
D7DB D 1.1372 0.0445 0.1190 0.135 Uiso 0.5 1 d R U P C 3
D7DC D 1.0340 0.0350 0.1768 0.135 Uiso 0.5 1 d R U P C 3
C1E C 0.9167(8) 0.1176(5) 0.0972(4) 0.076(3) Uani 0.5 1 d DG . P D 4
C2E C 0.8288(10) 0.0466(4) 0.0390(5) 0.078(3) Uani 0.5 1 d G . P D 4
D2E D 0.8510 -0.0127 0.0270 0.094 Uiso 0.5 1 calc R U P D 4
C3E C 0.7085(10) 0.0623(4) -0.0017(4) 0.107(4) Uani 0.5 1 d G . P D 4
D3E D 0.6484 0.0137 -0.0414 0.129 Uiso 0.5 1 calc R U P D 4
C4E C 0.6760(7) 0.1491(4) 0.0158(3) 0.069(2) Uani 0.5 1 d G . P D 4
D4E D 0.5937 0.1598 -0.0120 0.083 Uiso 0.5 1 calc R U P D 4
C5E C 0.7638(7) 0.2201(4) 0.0740(3) 0.071(2) Uani 0.5 1 d G . P D 4
D5E D 0.7416 0.2794 0.0860 0.085 Uiso 0.5 1 calc R U P D 4
C6E C 0.8841(6) 0.2044(4) 0.1147(3) 0.059(2) Uani 0.5 1 d G . P D 4
D6E D 0.9442 0.2529 0.1544 0.071 Uiso 0.5 1 calc R U P D 4
C7E C 1.0467(9) 0.1072(11) 0.1448(6) 0.108(5) Uani 0.5 1 d D . P D 4
D7EA D 1.0859 0.0563 0.1195 0.163 Uiso 0.5 1 d R U P D 4
D7EB D 1.0121 0.0928 0.1861 0.163 Uiso 0.5 1 d R U P D 4
D7EC D 1.1272 0.1657 0.1600 0.163 Uiso 0.5 1 d R U P D 4


_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
S C1A 1.7505(17) . ?
S C1B 1.7528(18) . ?
C1A C2A 1.432(2) . ?
C1A C6A 1.373(2) . ?
C2A C3A 1.427(2) . ?
C2A C2B 1.414(2) . ?
C3A C4A 1.366(2) . ?
C4A C5A 1.445(2) . ?
C4A C7A 1.470(2) . ?
C5A C6A 1.416(2) . ?
C5A C13A 1.399(2) . ?
C7A C8A 1.381(3) . ?
C7A C12A 1.410(2) . ?
C8A C9A 1.400(2) . ?
C9A C10A 1.380(3) . ?
C10A C11A 1.394(3) . ?
C11A C12A 1.395(2) . ?
C12A C13A 1.453(2) . ?
C13A C14A 1.487(2) . ?
C14A C15A 1.404(2) . ?
C14A C19A 1.400(3) . ?
C15A C16A 1.397(3) . ?
C15A C20A 1.523(3) . ?
C16A C17A 1.398(3) . ?
C17A C18A 1.384(3) . ?
C17A C23A 1.523(3) . ?
C18A C19A 1.399(3) . ?
C19A C26A 1.521(3) . ?
C20A C21A 1.530(2) . ?
C20A C22A 1.531(2) . ?
C23A C24A 1.532(3) . ?
C23A C25A 1.527(3) . ?
C26A C27A 1.536(3) . ?
C26A C28A 1.527(3) . ?
C1B C2B 1.434(2) . ?
C1B C6B 1.376(2) . ?
C2B C3B 1.424(2) . ?
C3B C4B 1.368(2) . ?
C4B C5B 1.450(2) . ?
C4B C7B 1.463(2) . ?
C5B C6B 1.412(2) . ?
C5B C13B 1.401(2) . ?
C7B C8B 1.382(3) . ?
C7B C12B 1.421(2) . ?
C8B C9B 1.396(2) . ?
C9B C10B 1.396(3) . ?
C10B C11B 1.397(3) . ?
C11B C12B 1.390(2) . ?
C12B C13B 1.453(3) . ?
C13B C14B 1.486(2) . ?
C14B C15B 1.411(2) . ?
C14B C19B 1.402(2) . ?
C15B C16B 1.390(2) . ?
C15B C20B 1.523(2) . ?
C16B C17B 1.394(2) . ?
C17B C18B 1.391(2) . ?
C17B C23B 1.526(2) . ?
C18B C19B 1.398(2) . ?
C19B C26B 1.520(2) . ?
C20B C21B 1.531(3) . ?
C20B C22B 1.528(3) . ?
C23B C24B 1.533(3) . ?
C23B C25B 1.525(3) . ?
C26B C27B 1.527(3) . ?
C26B C28B 1.527(3) . ?
C1C C2C 1.390(4) . ?
C1C C3C 1.398(3) . ?
C1C C7C 1.489(4) . ?
C2C C3C 1.367(4) 2_766 ?
C3C C2C 1.367(4) 2_766 ?
C1D C2D 1.3900 . ?
C1D C6D 1.3900 . ?
C1D C7D 1.488(5) . ?
C2D C3D 1.3900 . ?
C3D C4D 1.3900 . ?
C4D C5D 1.3900 . ?
C5D C6D 1.3900 . ?
C1E C2E 1.3900 . ?
C1E C6E 1.3900 . ?
C1E C7E 1.495(5) . ?
C2E C3E 1.3900 . ?
C3E C4E 1.3900 . ?
C4E C5E 1.3900 . ?
C5E C6E 1.3900 . ?

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
C1A S C1B 91.41(8) . . ?
C2A C1A S 111.99(12) . . ?
C6A C1A S 125.22(13) . . ?
C6A C1A C2A 122.79(15) . . ?
C3A C2A C1A 119.48(15) . . ?
C2B C2A C1A 112.35(15) . . ?
C2B C2A C3A 128.17(16) . . ?
C4A C3A C2A 118.43(16) . . ?
C3A C4A C5A 121.31(15) . . ?
C3A C4A C7A 132.02(16) . . ?
C5A C4A C7A 106.66(14) . . ?
C6A C5A C4A 120.75(15) . . ?
C13A C5A C4A 109.52(15) . . ?
C13A C5A C6A 129.73(16) . . ?
C1A C6A C5A 117.22(15) . . ?
C8A C7A C4A 132.38(16) . . ?
C8A C7A C12A 120.53(15) . . ?
C12A C7A C4A 107.08(15) . . ?
C7A C8A C9A 118.56(17) . . ?
C10A C9A C8A 121.24(18) . . ?
C9A C10A C11A 120.65(17) . . ?
C10A C11A C12A 118.68(18) . . ?
C7A C12A C13A 109.27(14) . . ?
C11A C12A C7A 120.34(17) . . ?
C11A C12A C13A 130.39(17) . . ?
C5A C13A C12A 107.43(15) . . ?
C5A C13A C14A 124.69(15) . . ?
C12A C13A C14A 127.88(14) . . ?
C15A C14A C13A 119.44(16) . . ?
C19A C14A C13A 120.12(16) . . ?
C19A C14A C15A 120.38(17) . . ?
C14A C15A C20A 120.05(16) . . ?
C16A C15A C14A 118.86(16) . . ?
C16A C15A C20A 121.08(16) . . ?
C15A C16A C17A 121.83(17) . . ?
C16A C17A C23A 121.28(17) . . ?
C18A C17A C16A 117.68(17) . . ?
C18A C17A C23A 121.02(17) . . ?
C17A C18A C19A 122.57(17) . . ?
C14A C19A C26A 120.42(17) . . ?
C18A C19A C14A 118.52(17) . . ?
C18A C19A C26A 121.03(17) . . ?
C15A C20A C21A 111.37(15) . . ?
C15A C20A C22A 112.50(15) . . ?
C21A C20A C22A 111.61(15) . . ?
C17A C23A C24A 111.22(15) . . ?
C17A C23A C25A 113.25(17) . . ?
C25A C23A C24A 109.88(17) . . ?
C19A C26A C27A 110.37(16) . . ?
C19A C26A C28A 112.64(17) . . ?
C28A C26A C27A 111.37(16) . . ?
C2B C1B S 111.76(12) . . ?
C6B C1B S 125.63(14) . . ?
C6B C1B C2B 122.61(16) . . ?
C2A C2B C1B 112.48(15) . . ?
C2A C2B C3B 127.94(15) . . ?
C3B C2B C1B 119.58(15) . . ?
C4B C3B C2B 118.51(15) . . ?
C3B C4B C5B 121.21(16) . . ?
C3B C4B C7B 131.72(16) . . ?
C5B C4B C7B 107.06(14) . . ?
C6B C5B C4B 120.66(15) . . ?
C13B C5B C4B 109.09(15) . . ?
C13B C5B C6B 130.24(16) . . ?
C1B C6B C5B 117.42(16) . . ?
C8B C7B C4B 132.13(15) . . ?
C8B C7B C12B 120.74(16) . . ?
C12B C7B C4B 107.10(15) . . ?
C7B C8B C9B 118.74(16) . . ?
C10B C9B C8B 120.80(17) . . ?
C9B C10B C11B 120.85(17) . . ?
C12B C11B C10B 118.65(16) . . ?
C7B C12B C13B 108.92(15) . . ?
C11B C12B C7B 120.22(17) . . ?
C11B C12B C13B 130.82(16) . . ?
C5B C13B C12B 107.81(15) . . ?
C5B C13B C14B 125.87(16) . . ?
C12B C13B C14B 126.29(14) . . ?
C15B C14B C13B 120.28(15) . . ?
C19B C14B C13B 119.85(15) . . ?
C19B C14B C15B 119.86(15) . . ?
C14B C15B C20B 120.97(15) . . ?
C16B C15B C14B 118.69(15) . . ?
C16B C15B C20B 120.31(15) . . ?
C15B C16B C17B 122.59(16) . . ?
C16B C17B C23B 119.20(15) . . ?
C18B C17B C16B 117.67(15) . . ?
C18B C17B C23B 123.13(15) . . ?
C17B C18B C19B 121.83(16) . . ?
C14B C19B C26B 120.93(15) . . ?
C18B C19B C14B 119.32(16) . . ?
C18B C19B C26B 119.75(15) . . ?
C15B C20B C21B 113.09(15) . . ?
C15B C20B C22B 110.11(16) . . ?
C22B C20B C21B 110.16(16) . . ?
C17B C23B C24B 111.21(14) . . ?
C25B C23B C17B 114.26(15) . . ?
C25B C23B C24B 109.25(16) . . ?
C19B C26B C27B 111.54(16) . . ?
C19B C26B C28B 111.81(18) . . ?
C28B C26B C27B 110.77(17) . . ?
C2C C1C C3C 118.7(2) . . ?
C2C C1C C7C 117.8(3) . . ?
C3C C1C C7C 123.5(3) . . ?
C3C C2C C1C 121.4(2) 2_766 . ?
C2C C3C C1C 119.9(2) 2_766 . ?
C2D C1D C6D 120.0 . . ?
C2D C1D C7D 120.7(6) . . ?
C6D C1D C7D 119.2(6) . . ?
C1D C2D C3D 120.0 . . ?
C4D C3D C2D 120.0 . . ?
C3D C4D C5D 120.0 . . ?
C6D C5D C4D 120.0 . . ?
C5D C6D C1D 120.0 . . ?
C2E C1E C6E 120.0 . . ?
C2E C1E C7E 124.1(8) . . ?
C6E C1E C7E 115.9(8) . . ?
C1E C2E C3E 120.0 . . ?
C4E C3E C2E 120.0 . . ?
C3E C4E C5E 120.0 . . ?
C4E C5E C6E 120.0 . . ?
C5E C6E C1E 120.0 . . ?

_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.801
_oxdiff_exptl_absorpt_empirical_full_min 0.655
####################################################################### 
# 
# 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_tw044a
_database_code_depnum_ccdc_archive 'CCDC 2302633'
loop_
_audit_author_name
_audit_author_address
'Bibek Prajapati'
;university of wroclaw
Poland
;
_audit_update_record             
;
2023-10-22 deposited with the CCDC.	2024-05-21 downloaded from the CCDC.
;
_audit_creation_date             2023-06-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C60 H67 N'
_chemical_formula_sum            'C60 H67 N'
_chemical_formula_weight         802.14
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'

_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                   9.141(2)
_cell_length_b                   16.305(4)
_cell_length_c                   16.996(5)
_cell_angle_alpha                105.22(4)
_cell_angle_beta                 91.86(4)
_cell_angle_gamma                99.67(3)
_cell_volume                     2401.8(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9733
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      50
_cell_measurement_theta_min      2.7
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.835
_exptl_absorpt_coefficient_mu    0.467
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.600
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red-pink
_exptl_crystal_density_diffrn    1.109
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.013
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_unetI/netI     0.0713
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            31595
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        67.000
_diffrn_reflns_theta_max         74.412
_diffrn_reflns_theta_min         2.703
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'omega scan'
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5899
_reflns_number_total             9269
_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 1.171.42.72a (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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     567
_refine_ls_number_reflns         9269
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1595
_refine_ls_R_factor_gt           0.1176
_refine_ls_restrained_S_all      1.031
_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)+(0.0776P)²+17.5749P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3186
_refine_ls_wR_factor_ref         0.3408
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Shared sites
{C23A, C23C}
2. Uiso/Uaniso restraints and constraints
Uanis(C23A) = Uanis(C23C)
3. Others
 Sof(C23C)=Sof(H23C)=Sof(C25C)=Sof(H25G)=Sof(H25H)=Sof(H25I)=1-FVAR(1)
 Sof(C23A)=Sof(H23A)=Sof(C25A)=Sof(H25A)=Sof(H25B)=Sof(H25C)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C20A(H20A), C23A(H23A), C23C(H23C), C26A(H26A), C20B(H20B), C23B(H23B),
 C26B(H26B)
4.b Secondary CH2 refined with riding coordinates:
 C1(H11,H12), C2(H21,H22), C3(H31,H32)
4.c Me refined with riding coordinates:
 C24A(H24A,H24B,H24C), C25C(H25G,H25H,H25I)
4.d Aromatic/amide H refined with riding coordinates:
 C3A(H3A), C6A(H6A), C8A(H8A), C9A(H9A), C10A(H10A), C11A(H11A), C16A(H16A),
 C18A(H18A), C3B(H3B), C6B(H6B), C8B(H8B), C9B(H9B), C10B(H10B), C11B(H11B),
 C16B(H16B), C18B(H18B)
4.e Idealised Me refined as rotating group:
 C21A(H21A,H21B,H21C), C22A(H22A,H22B,H22C), C25A(H25A,H25B,H25C), C27A(H27A,
 H27B,H27C), C28A(H28A,H28B,H28C), C21B(H21D,H21E,H21F), C22B(H22D,H22E,H22F),
 C24B(H24D,H24E,H24F), C25B(H25D,H25E,H25F), C27B(H27D,H27E,H27F), C28B(H28D,
 H28E,H28F), C4(H41,H42,H43)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'direct methods'
_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
N1 N 0.2737(5) 0.2565(3) 0.6147(3) 0.0293(10) Uani 1 1 d . . . . .
C1A C 0.3874(6) 0.3153(3) 0.6665(3) 0.0281(11) Uani 1 1 d . . . . .
C2A C 0.4023(6) 0.3949(3) 0.6430(3) 0.0286(12) Uani 1 1 d . . . . .
C3A C 0.5112(6) 0.4677(3) 0.6856(3) 0.0275(11) Uani 1 1 d . . . . .
H3A H 0.5233 0.5203 0.6704 0.033 Uiso 1 1 calc R U . . .
C4A C 0.5973(6) 0.4595(3) 0.7488(3) 0.0296(12) Uani 1 1 d . . . . .
C5A C 0.5813(6) 0.3785(3) 0.7726(3) 0.0293(12) Uani 1 1 d . . . . .
C6A C 0.4739(6) 0.3058(3) 0.7303(3) 0.0292(12) Uani 1 1 d . . . . .
H6A H 0.4620 0.2530 0.7451 0.035 Uiso 1 1 calc R U . . .
C7A C 0.7188(6) 0.5202(3) 0.8030(3) 0.0275(11) Uani 1 1 d . . . . .
C8A C 0.7856(7) 0.6033(3) 0.8077(3) 0.0328(13) Uani 1 1 d . . . . .
H8A H 0.7511 0.6332 0.7719 0.039 Uiso 1 1 calc R U . . .
C9A C 0.9070(7) 0.6441(4) 0.8670(4) 0.0388(14) Uani 1 1 d . . . . .
H9A H 0.9539 0.7018 0.8709 0.047 Uiso 1 1 calc R U . . .
C10A C 0.9573(7) 0.6007(4) 0.9189(4) 0.0415(15) Uani 1 1 d . . . . .
H10A H 1.0397 0.6285 0.9576 0.050 Uiso 1 1 calc R U . . .
C11A C 0.8887(7) 0.5167(4) 0.9152(4) 0.0389(14) Uani 1 1 d . . . . .
H11A H 0.9216 0.4876 0.9521 0.047 Uiso 1 1 calc R U . . .
C12A C 0.7713(7) 0.4764(4) 0.8565(3) 0.0329(13) Uani 1 1 d . . . . .
C13A C 0.6851(6) 0.3889(3) 0.8371(3) 0.0298(12) Uani 1 1 d . . . . .
C14A C 0.7178(6) 0.3232(3) 0.8793(3) 0.0300(12) Uani 1 1 d . . . . .
C15A C 0.6481(7) 0.3130(4) 0.9494(4) 0.0371(13) Uani 1 1 d . . . . .
C16A C 0.6863(7) 0.2517(4) 0.9868(4) 0.0406(14) Uani 1 1 d . . . . .
H16A H 0.6376 0.2437 1.0335 0.049 Uiso 1 1 calc R U . . .
C17A C 0.7937(7) 0.2019(4) 0.9578(4) 0.0401(14) Uani 1 1 d . . . . .
C18A C 0.8635(7) 0.2155(4) 0.8899(4) 0.0403(14) Uani 1 1 d . . . . .
H18A H 0.9370 0.1824 0.8695 0.048 Uiso 1 1 calc R U . . .
C19A C 0.8303(7) 0.2755(4) 0.8505(4) 0.0361(13) Uani 1 1 d . . . . .
C20A C 0.5390(8) 0.3698(5) 0.9879(5) 0.0521(18) Uani 1 1 d . . . . .
H20A H 0.5286 0.4094 0.9528 0.062 Uiso 1 1 calc R U . . .
C21A C 0.5986(10) 0.4266(5) 1.0727(5) 0.073(3) Uani 1 1 d . . . . .
H21A H 0.6070 0.3902 1.1096 0.110 Uiso 1 1 calc R U . . .
H21B H 0.5304 0.4662 1.0934 0.110 Uiso 1 1 calc R U . . .
H21C H 0.6969 0.4601 1.0697 0.110 Uiso 1 1 calc R U . . .
C22A C 0.3852(9) 0.3180(7) 0.9884(6) 0.081(3) Uani 1 1 d . . . . .
H22A H 0.3522 0.2806 0.9333 0.122 Uiso 1 1 calc R U . . .
H22B H 0.3153 0.3575 1.0058 0.122 Uiso 1 1 calc R U . . .
H22C H 0.3887 0.2823 1.0266 0.122 Uiso 1 1 calc R U . . .
C23A C 0.8357(8) 0.1383(4) 1.0012(5) 0.0486(17) Uani 0.807(15) 1 d . . P A 1
H23A H 0.8289 0.1616 1.0613 0.058 Uiso 0.807(15) 1 calc R U P A 1
C24A C 0.9943(11) 0.1186(6) 0.9860(6) 0.075(3) Uani 1 1 d . . . . .
H24A H 1.0182 0.0813 1.0195 0.112 Uiso 1 1 calc R U . A 1
H24B H 1.0669 0.1728 1.0008 0.112 Uiso 1 1 calc R U . A 1
H24C H 0.9980 0.0891 0.9281 0.112 Uiso 1 1 calc R U . A 1
C25A C 0.7297(13) 0.0527(6) 0.9706(8) 0.086(5) Uani 0.807(15) 1 d . . P A 1
H25A H 0.7273 0.0328 0.9108 0.130 Uiso 0.807(15) 1 calc R U P A 1
H25B H 0.6297 0.0598 0.9867 0.130 Uiso 0.807(15) 1 calc R U P A 1
H25C H 0.7635 0.0099 0.9945 0.130 Uiso 0.807(15) 1 calc R U P A 1
C23C C 0.8357(8) 0.1383(4) 1.0012(5) 0.0486(17) Uani 0.193(15) 1 d . . P A 2
H23C H 0.7744 0.0835 0.9661 0.058 Uiso 0.193(15) 1 calc R U P A 2
C25C C 0.755(4) 0.145(2) 1.087(2) 0.045(10) Uiso 0.193(15) 1 d . . P A 2
H25G H 0.7850 0.1035 1.1135 0.068 Uiso 0.193(15) 1 calc R U P A 2
H25H H 0.6469 0.1329 1.0752 0.068 Uiso 0.193(15) 1 calc R U P A 2
H25I H 0.7858 0.2039 1.1233 0.068 Uiso 0.193(15) 1 calc R U P A 2
C26A C 0.9141(7) 0.2916(4) 0.7794(4) 0.0431(15) Uani 1 1 d . . . . .
H26A H 0.8896 0.3458 0.7697 0.052 Uiso 1 1 calc R U . . .
C27A C 0.8641(8) 0.2193(4) 0.7008(4) 0.0507(17) Uani 1 1 d . . . . .
H27A H 0.8794 0.1641 0.7093 0.076 Uiso 1 1 calc R U . . .
H27B H 0.9226 0.2314 0.6564 0.076 Uiso 1 1 calc R U . . .
H27C H 0.7583 0.2161 0.6861 0.076 Uiso 1 1 calc R U . . .
C28A C 1.0832(8) 0.3069(5) 0.7979(5) 0.061(2) Uani 1 1 d . . . . .
H28A H 1.1128 0.3543 0.8478 0.091 Uiso 1 1 calc R U . . .
H28B H 1.1330 0.3220 0.7521 0.091 Uiso 1 1 calc R U . . .
H28C H 1.1121 0.2542 0.8058 0.091 Uiso 1 1 calc R U . . .
C1B C 0.2168(6) 0.2944(3) 0.5594(3) 0.0282(11) Uani 1 1 d . . . . .
C2B C 0.2976(6) 0.3827(3) 0.5768(3) 0.0269(11) Uani 1 1 d . . . . .
C3B C 0.2605(6) 0.4374(3) 0.5292(3) 0.0271(11) Uani 1 1 d . . . . .
H3B H 0.3125 0.4952 0.5396 0.033 Uiso 1 1 calc R U . . .
C4B C 0.1507(6) 0.4055(3) 0.4694(3) 0.0261(11) Uani 1 1 d . . . . .
C5B C 0.0690(6) 0.3156(3) 0.4511(3) 0.0278(11) Uani 1 1 d . . . . .
C6B C 0.1048(6) 0.2609(3) 0.4983(3) 0.0316(12) Uani 1 1 d . . . . .
H6B H 0.0530 0.2030 0.4879 0.038 Uiso 1 1 calc R U . . .
C7B C 0.0843(6) 0.4446(3) 0.4112(3) 0.0270(11) Uani 1 1 d . . . . .
C8B C 0.1125(6) 0.5278(4) 0.4029(4) 0.0332(12) Uani 1 1 d . . . . .
H8B H 0.1876 0.5707 0.4375 0.040 Uiso 1 1 calc R U . . .
C9B C 0.0282(6) 0.5477(4) 0.3425(4) 0.0344(13) Uani 1 1 d . . . . .
H9B H 0.0464 0.6045 0.3359 0.041 Uiso 1 1 calc R U . . .
C10B C -0.0824(7) 0.4847(4) 0.2918(4) 0.0357(13) Uani 1 1 d . . . . .
H10B H -0.1386 0.4989 0.2509 0.043 Uiso 1 1 calc R U . . .
C11B C -0.1113(6) 0.4005(4) 0.3009(4) 0.0344(13) Uani 1 1 d . . . . .
H11B H -0.1867 0.3577 0.2664 0.041 Uiso 1 1 calc R U . . .
C12B C -0.0294(6) 0.3806(3) 0.3602(3) 0.0303(12) Uani 1 1 d . . . . .
C13B C -0.0357(6) 0.3009(3) 0.3854(3) 0.0290(12) Uani 1 1 d . . . . .
C14B C -0.1360(6) 0.2177(3) 0.3431(3) 0.0313(12) Uani 1 1 d . . . . .
C15B C -0.2924(6) 0.2118(3) 0.3448(4) 0.0326(12) Uani 1 1 d . . . . .
C16B C -0.3845(7) 0.1357(4) 0.3010(4) 0.0376(14) Uani 1 1 d . . . . .
H16B H -0.4891 0.1319 0.3025 0.045 Uiso 1 1 calc R U . . .
C17B C -0.3309(7) 0.0647(4) 0.2548(4) 0.0392(14) Uani 1 1 d . . . . .
C18B C -0.1761(7) 0.0718(4) 0.2554(4) 0.0362(13) Uani 1 1 d . . . . .
H18B H -0.1362 0.0239 0.2252 0.043 Uiso 1 1 calc R U . . .
C19B C -0.0777(6) 0.1470(4) 0.2989(3) 0.0309(12) Uani 1 1 d . . . . .
C20B C -0.3593(6) 0.2833(4) 0.4003(4) 0.0356(13) Uani 1 1 d . . . . .
H20B H -0.2841 0.3379 0.4115 0.043 Uiso 1 1 calc R U . . .
C21B C -0.5015(8) 0.2991(5) 0.3613(5) 0.060(2) Uani 1 1 d . . . . .
H21D H -0.4818 0.3103 0.3084 0.090 Uiso 1 1 calc R U . . .
H21E H -0.5340 0.3491 0.3973 0.090 Uiso 1 1 calc R U . . .
H21F H -0.5799 0.2479 0.3531 0.090 Uiso 1 1 calc R U . . .
C22B C -0.3892(8) 0.2647(4) 0.4820(4) 0.0487(17) Uani 1 1 d . . . . .
H22D H -0.4620 0.2110 0.4730 0.073 Uiso 1 1 calc R U . . .
H22E H -0.4285 0.3125 0.5173 0.073 Uiso 1 1 calc R U . . .
H22F H -0.2962 0.2585 0.5084 0.073 Uiso 1 1 calc R U . . .
C23B C -0.4386(7) -0.0155(4) 0.2069(4) 0.0447(16) Uani 1 1 d . . . . .
H23B H -0.5119 0.0024 0.1727 0.054 Uiso 1 1 calc R U . . .
C24B C -0.5237(8) -0.0600(5) 0.2647(5) 0.060(2) Uani 1 1 d . . . . .
H24D H -0.4539 -0.0808 0.2965 0.090 Uiso 1 1 calc R U . . .
H24E H -0.5980 -0.1090 0.2328 0.090 Uiso 1 1 calc R U . . .
H24F H -0.5737 -0.0187 0.3019 0.090 Uiso 1 1 calc R U . . .
C25B C -0.3626(11) -0.0840(5) 0.1498(5) 0.076(3) Uani 1 1 d . . . . .
H25D H -0.2953 -0.1051 0.1828 0.113 Uiso 1 1 calc R U . . .
H25E H -0.3057 -0.0578 0.1119 0.113 Uiso 1 1 calc R U . . .
H25F H -0.4388 -0.1324 0.1187 0.113 Uiso 1 1 calc R U . . .
C26B C 0.0879(6) 0.1476(4) 0.2936(4) 0.0351(13) Uani 1 1 d . . . . .
H26B H 0.1418 0.2024 0.3326 0.042 Uiso 1 1 calc R U . . .
C27B C 0.1351(7) 0.0727(4) 0.3198(5) 0.0473(16) Uani 1 1 d . . . . .
H27D H 0.1090 0.0757 0.3758 0.071 Uiso 1 1 calc R U . . .
H27E H 0.2429 0.0764 0.3174 0.071 Uiso 1 1 calc R U . . .
H27F H 0.0836 0.0178 0.2828 0.071 Uiso 1 1 calc R U . . .
C28B C 0.1350(8) 0.1477(4) 0.2086(4) 0.0475(16) Uani 1 1 d . . . . .
H28D H 0.0880 0.0933 0.1693 0.071 Uiso 1 1 calc R U . . .
H28E H 0.2435 0.1537 0.2089 0.071 Uiso 1 1 calc R U . . .
H28F H 0.1037 0.1963 0.1930 0.071 Uiso 1 1 calc R U . . .
C1 C 0.2217(6) 0.1674(3) 0.6167(4) 0.0309(12) Uani 1 1 d . . . . .
H11 H 0.1122 0.1532 0.6050 0.037 Uiso 1 1 calc R U . . .
H12 H 0.2444 0.1627 0.6726 0.037 Uiso 1 1 calc R U . . .
C2 C 0.2906(7) 0.1021(3) 0.5566(4) 0.0373(14) Uani 1 1 d . . . . .
H21 H 0.3982 0.1105 0.5728 0.045 Uiso 1 1 calc R U . . .
H22 H 0.2796 0.1112 0.5016 0.045 Uiso 1 1 calc R U . . .
C3 C 0.2174(7) 0.0106(4) 0.5535(4) 0.0406(15) Uani 1 1 d . . . . .
H31 H 0.2293 0.0021 0.6087 0.049 Uiso 1 1 calc R U . . .
H32 H 0.1095 0.0033 0.5386 0.049 Uiso 1 1 calc R U . . .
C4 C 0.2800(10) -0.0578(4) 0.4936(6) 0.072(3) Uani 1 1 d . . . . .
H41 H 0.2691 -0.0498 0.4387 0.108 Uiso 1 1 calc R U . . .
H42 H 0.2259 -0.1151 0.4935 0.108 Uiso 1 1 calc R U . . .
H43 H 0.3857 -0.0531 0.5096 0.108 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
N1 C1A 1.392(7) . ?
N1 C1B 1.384(7) . ?
N1 C1 1.461(6) . ?
C1A C2A 1.442(7) . ?
C1A C6A 1.378(7) . ?
C2A C3A 1.424(7) . ?
C2A C2B 1.403(7) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.358(8) . ?
C4A C5A 1.466(7) . ?
C4A C7A 1.465(7) . ?
C5A C6A 1.415(7) . ?
C5A C13A 1.383(8) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.370(7) . ?
C7A C12A 1.413(8) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.419(8) . ?
C9A H9A 0.9500 . ?
C9A C10A 1.378(9) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.392(8) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.388(8) . ?
C12A C13A 1.458(7) . ?
C13A C14A 1.498(7) . ?
C14A C15A 1.403(8) . ?
C14A C19A 1.416(8) . ?
C15A C16A 1.401(8) . ?
C15A C20A 1.521(9) . ?
C16A H16A 0.9500 . ?
C16A C17A 1.399(9) . ?
C17A C18A 1.387(9) . ?
C17A C23A 1.511(8) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.389(8) . ?
C19A C26A 1.508(9) . ?
C20A H20A 1.0000 . ?
C20A C21A 1.520(11) . ?
C20A C22A 1.516(11) . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C23A H23A 1.0000 . ?
C23A C24A 1.552(11) . ?
C23A C25A 1.514(11) . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
C25C H25G 0.9800 . ?
C25C H25H 0.9800 . ?
C25C H25I 0.9800 . ?
C26A H26A 1.0000 . ?
C26A C27A 1.529(9) . ?
C26A C28A 1.533(10) . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C1B C2B 1.453(7) . ?
C1B C6B 1.367(8) . ?
C2B C3B 1.424(7) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.338(8) . ?
C4B C5B 1.477(7) . ?
C4B C7B 1.475(7) . ?
C5B C6B 1.416(8) . ?
C5B C13B 1.391(8) . ?
C6B H6B 0.9500 . ?
C7B C8B 1.383(7) . ?
C7B C12B 1.422(7) . ?
C8B H8B 0.9500 . ?
C8B C9B 1.400(8) . ?
C9B H9B 0.9500 . ?
C9B C10B 1.396(8) . ?
C10B H10B 0.9500 . ?
C10B C11B 1.404(8) . ?
C11B H11B 0.9500 . ?
C11B C12B 1.373(8) . ?
C12B C13B 1.464(7) . ?
C13B C14B 1.491(7) . ?
C14B C15B 1.418(8) . ?
C14B C19B 1.399(8) . ?
C15B C16B 1.389(8) . ?
C15B C20B 1.523(8) . ?
C16B H16B 0.9500 . ?
C16B C17B 1.390(9) . ?
C17B C18B 1.400(8) . ?
C17B C23B 1.516(8) . ?
C18B H18B 0.9500 . ?
C18B C19B 1.404(8) . ?
C19B C26B 1.517(8) . ?
C20B H20B 1.0000 . ?
C20B C21B 1.531(8) . ?
C20B C22B 1.521(9) . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23B H23B 1.0000 . ?
C23B C24B 1.528(10) . ?
C23B C25B 1.551(11) . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?
C26B H26B 1.0000 . ?
C26B C27B 1.524(8) . ?
C26B C28B 1.521(9) . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C1 H11 0.9900 . ?
C1 H12 0.9900 . ?
C1 C2 1.506(8) . ?
C2 H21 0.9900 . ?
C2 H22 0.9900 . ?
C2 C3 1.515(8) . ?
C3 H31 0.9900 . ?
C3 H32 0.9900 . ?
C3 C4 1.504(9) . ?
C4 H41 0.9800 . ?
C4 H42 0.9800 . ?
C4 H43 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
C1A N1 C1 125.7(4) . . ?
C1B N1 C1A 110.0(4) . . ?
C1B N1 C1 124.3(4) . . ?
N1 C1A C2A 107.3(4) . . ?
C6A C1A N1 129.9(5) . . ?
C6A C1A C2A 122.8(5) . . ?
C3A C2A C1A 120.0(5) . . ?
C2B C2A C1A 108.1(4) . . ?
C2B C2A C3A 131.9(5) . . ?
C2A C3A H3A 121.0 . . ?
C4A C3A C2A 118.0(5) . . ?
C4A C3A H3A 121.0 . . ?
C3A C4A C5A 121.7(5) . . ?
C3A C4A C7A 131.4(5) . . ?
C7A C4A C5A 106.8(4) . . ?
C6A C5A C4A 120.6(5) . . ?
C13A C5A C4A 108.7(5) . . ?
C13A C5A C6A 130.6(5) . . ?
C1A C6A C5A 116.8(5) . . ?
C1A C6A H6A 121.6 . . ?
C5A C6A H6A 121.6 . . ?
C8A C7A C4A 133.0(5) . . ?
C8A C7A C12A 119.9(5) . . ?
C12A C7A C4A 107.1(4) . . ?
C7A C8A H8A 120.5 . . ?
C7A C8A C9A 119.0(5) . . ?
C9A C8A H8A 120.5 . . ?
C8A C9A H9A 119.7 . . ?
C10A C9A C8A 120.6(6) . . ?
C10A C9A H9A 119.7 . . ?
C9A C10A H10A 119.6 . . ?
C9A C10A C11A 120.7(6) . . ?
C11A C10A H10A 119.6 . . ?
C10A C11A H11A 120.6 . . ?
C12A C11A C10A 118.7(6) . . ?
C12A C11A H11A 120.6 . . ?
C7A C12A C13A 109.0(5) . . ?
C11A C12A C7A 121.0(5) . . ?
C11A C12A C13A 130.0(5) . . ?
C5A C13A C12A 108.4(5) . . ?
C5A C13A C14A 128.6(5) . . ?
C12A C13A C14A 122.8(5) . . ?
C15A C14A C13A 121.7(5) . . ?
C15A C14A C19A 120.0(5) . . ?
C19A C14A C13A 118.1(5) . . ?
C14A C15A C20A 121.7(5) . . ?
C16A C15A C14A 118.7(6) . . ?
C16A C15A C20A 119.5(6) . . ?
C15A C16A H16A 118.9 . . ?
C17A C16A C15A 122.3(6) . . ?
C17A C16A H16A 118.9 . . ?
C16A C17A C23A 120.9(6) . . ?
C18A C17A C16A 117.4(6) . . ?
C18A C17A C23A 121.6(6) . . ?
C17A C18A H18A 118.6 . . ?
C17A C18A C19A 122.8(6) . . ?
C19A C18A H18A 118.6 . . ?
C14A C19A C26A 120.1(5) . . ?
C18A C19A C14A 118.8(6) . . ?
C18A C19A C26A 121.1(6) . . ?
C15A C20A H20A 106.9 . . ?
C21A C20A C15A 111.7(6) . . ?
C21A C20A H20A 106.9 . . ?
C22A C20A C15A 112.3(7) . . ?
C22A C20A H20A 106.9 . . ?
C22A C20A C21A 111.8(7) . . ?
C20A C21A H21A 109.5 . . ?
C20A C21A H21B 109.5 . . ?
C20A C21A H21C 109.5 . . ?
H21A C21A H21B 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C20A C22A H22A 109.5 . . ?
C20A C22A H22B 109.5 . . ?
C20A C22A H22C 109.5 . . ?
H22A C22A H22B 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C17A C23A H23A 109.1 . . ?
C17A C23A C24A 113.5(6) . . ?
C17A C23A C25A 109.7(6) . . ?
C24A C23A H23A 109.1 . . ?
C25A C23A H23A 109.1 . . ?
C25A C23A C24A 106.2(8) . . ?
C23A C24A H24A 109.5 . . ?
C23A C24A H24B 109.5 . . ?
C23A C24A H24C 109.5 . . ?
H24A C24A H24B 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C23A C25A H25A 109.5 . . ?
C23A C25A H25B 109.5 . . ?
C23A C25A H25C 109.5 . . ?
H25A C25A H25B 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
H25G C25C H25H 109.5 . . ?
H25G C25C H25I 109.5 . . ?
H25H C25C H25I 109.5 . . ?
C19A C26A H26A 107.1 . . ?
C19A C26A C27A 111.9(5) . . ?
C19A C26A C28A 112.4(6) . . ?
C27A C26A H26A 107.1 . . ?
C27A C26A C28A 111.0(6) . . ?
C28A C26A H26A 107.1 . . ?
C26A C27A H27A 109.5 . . ?
C26A C27A H27B 109.5 . . ?
C26A C27A H27C 109.5 . . ?
H27A C27A H27B 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C26A C28A H28A 109.5 . . ?
C26A C28A H28B 109.5 . . ?
C26A C28A H28C 109.5 . . ?
H28A C28A H28B 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
N1 C1B C2B 107.7(4) . . ?
C6B C1B N1 129.9(5) . . ?
C6B C1B C2B 122.4(5) . . ?
C2A C2B C1B 106.9(4) . . ?
C2A C2B C3B 133.4(5) . . ?
C3B C2B C1B 119.7(5) . . ?
C2B C3B H3B 120.7 . . ?
C4B C3B C2B 118.5(5) . . ?
C4B C3B H3B 120.7 . . ?
C3B C4B C5B 122.0(5) . . ?
C3B C4B C7B 132.0(5) . . ?
C7B C4B C5B 106.0(4) . . ?
C6B C5B C4B 119.9(5) . . ?
C13B C5B C4B 108.8(5) . . ?
C13B C5B C6B 131.3(5) . . ?
C1B C6B C5B 117.5(5) . . ?
C1B C6B H6B 121.2 . . ?
C5B C6B H6B 121.2 . . ?
C8B C7B C4B 131.0(5) . . ?
C8B C7B C12B 120.8(5) . . ?
C12B C7B C4B 108.1(4) . . ?
C7B C8B H8B 120.7 . . ?
C7B C8B C9B 118.7(5) . . ?
C9B C8B H8B 120.7 . . ?
C8B C9B H9B 119.7 . . ?
C10B C9B C8B 120.6(5) . . ?
C10B C9B H9B 119.7 . . ?
C9B C10B H10B 119.7 . . ?
C9B C10B C11B 120.5(5) . . ?
C11B C10B H10B 119.7 . . ?
C10B C11B H11B 120.4 . . ?
C12B C11B C10B 119.2(5) . . ?
C12B C11B H11B 120.4 . . ?
C7B C12B C13B 108.0(5) . . ?
C11B C12B C7B 120.2(5) . . ?
C11B C12B C13B 131.8(5) . . ?
C5B C13B C12B 109.1(5) . . ?
C5B C13B C14B 127.1(5) . . ?
C12B C13B C14B 123.8(5) . . ?
C15B C14B C13B 119.4(5) . . ?
C19B C14B C13B 120.6(5) . . ?
C19B C14B C15B 119.8(5) . . ?
C14B C15B C20B 121.2(5) . . ?
C16B C15B C14B 118.7(5) . . ?
C16B C15B C20B 119.8(5) . . ?
C15B C16B H16B 118.4 . . ?
C15B C16B C17B 123.2(6) . . ?
C17B C16B H16B 118.4 . . ?
C16B C17B C18B 116.9(5) . . ?
C16B C17B C23B 120.1(6) . . ?
C18B C17B C23B 123.0(6) . . ?
C17B C18B H18B 118.8 . . ?
C17B C18B C19B 122.4(6) . . ?
C19B C18B H18B 118.8 . . ?
C14B C19B C18B 118.9(5) . . ?
C14B C19B C26B 123.4(5) . . ?
C18B C19B C26B 117.6(5) . . ?
C15B C20B H20B 107.5 . . ?
C15B C20B C21B 113.1(5) . . ?
C21B C20B H20B 107.5 . . ?
C22B C20B C15B 111.0(5) . . ?
C22B C20B H20B 107.5 . . ?
C22B C20B C21B 109.9(6) . . ?
C20B C21B H21D 109.5 . . ?
C20B C21B H21E 109.5 . . ?
C20B C21B H21F 109.5 . . ?
H21D C21B H21E 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C20B C22B H22D 109.5 . . ?
C20B C22B H22E 109.5 . . ?
C20B C22B H22F 109.5 . . ?
H22D C22B H22E 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C17B C23B H23B 108.5 . . ?
C17B C23B C24B 110.6(6) . . ?
C17B C23B C25B 113.8(6) . . ?
C24B C23B H23B 108.5 . . ?
C24B C23B C25B 106.8(6) . . ?
C25B C23B H23B 108.5 . . ?
C23B C24B H24D 109.5 . . ?
C23B C24B H24E 109.5 . . ?
C23B C24B H24F 109.5 . . ?
H24D C24B H24E 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C23B C25B H25D 109.5 . . ?
C23B C25B H25E 109.5 . . ?
C23B C25B H25F 109.5 . . ?
H25D C25B H25E 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C19B C26B H26B 107.4 . . ?
C19B C26B C27B 111.8(5) . . ?
C19B C26B C28B 111.7(5) . . ?
C27B C26B H26B 107.4 . . ?
C28B C26B H26B 107.4 . . ?
C28B C26B C27B 110.7(5) . . ?
C26B C27B H27D 109.5 . . ?
C26B C27B H27E 109.5 . . ?
C26B C27B H27F 109.5 . . ?
H27D C27B H27E 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C26B C28B H28D 109.5 . . ?
C26B C28B H28E 109.5 . . ?
C26B C28B H28F 109.5 . . ?
H28D C28B H28E 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
N1 C1 H11 108.8 . . ?
N1 C1 H12 108.8 . . ?
N1 C1 C2 113.7(5) . . ?
H11 C1 H12 107.7 . . ?
C2 C1 H11 108.8 . . ?
C2 C1 H12 108.8 . . ?
C1 C2 H21 109.4 . . ?
C1 C2 H22 109.4 . . ?
C1 C2 C3 111.1(5) . . ?
H21 C2 H22 108.0 . . ?
C3 C2 H21 109.4 . . ?
C3 C2 H22 109.4 . . ?
C2 C3 H31 108.8 . . ?
C2 C3 H32 108.8 . . ?
H31 C3 H32 107.7 . . ?
C4 C3 C2 113.8(6) . . ?
C4 C3 H31 108.8 . . ?
C4 C3 H32 108.8 . . ?
C3 C4 H41 109.5 . . ?
C3 C4 H42 109.5 . . ?
C3 C4 H43 109.5 . . ?
H41 C4 H42 109.5 . . ?
H41 C4 H43 109.5 . . ?
H42 C4 H43 109.5 . . ?

_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 1.732
_oxdiff_exptl_absorpt_empirical_full_min 0.685
####################################################################### 
# 
# 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_tw043a
_database_code_depnum_ccdc_archive 'CCDC 2302634'
loop_
_audit_author_name
_audit_author_address
'Bibek Prajapati'
;university of wroclaw
Poland
;
_audit_update_record             
;
2023-10-22 deposited with the CCDC.	2024-05-21 downloaded from the CCDC.
;
_audit_creation_date             2023-06-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C60 H67 N'
_chemical_formula_sum            'C60 H67 N'
_chemical_formula_weight         802.207
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
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 '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'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 '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 -11.52900 '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 2yn'
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                   9.742(2)
_cell_length_b                   15.560(4)
_cell_length_c                   30.552(12)
_cell_angle_alpha                90
_cell_angle_beta                 93.27(4)
_cell_angle_gamma                90
_cell_volume                     4624(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7900
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      100
_cell_measurement_theta_min      2.8
_exptl_absorpt_coefficient_mu    0.485
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.775
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_description       needle
_exptl_crystal_F_000             1740.737
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.0940
_diffrn_reflns_av_unetI/netI     0.0914
_diffrn_reflns_Laue_measured_fraction_full 0.9979
_diffrn_reflns_Laue_measured_fraction_max 0.9542
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            32984
_diffrn_reflns_point_group_measured_fraction_full 0.9979
_diffrn_reflns_point_group_measured_fraction_max 0.9542
_diffrn_reflns_theta_full        67.0000
_diffrn_reflns_theta_max         74.48
_diffrn_reflns_theta_min         2.90
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.9979
_diffrn_measured_fraction_theta_max 0.9542
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -12
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              37
_reflns_limit_l_min              -10
_reflns_number_gt                5296
_reflns_number_total             9022
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         0.5040
_refine_diff_density_min         -0.4800
_refine_diff_density_rms         0.1088
_refine_ls_d_res_high            0.8001
_refine_ls_d_res_low             15.2511
_refine_ls_goodness_of_fit_ref   1.0200
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    105
_refine_ls_number_parameters     563
_refine_ls_number_reflns         9022
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1197
_refine_ls_R_factor_gt           0.0633
_refine_ls_restrained_S_all      1.0200
_refine_ls_shift/su_max          -0.0005
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1034P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1556
_refine_ls_wR_factor_ref         0.1911
_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 Ternary CH refined with riding coordinates:
 C27A(H27A), C28A(H28A), C29A(H29A), C27B(H27B), C28B(H28B), C29B(H29B)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1a,H1b), C2(H2a,H2b), C3(H3a,H3b)
2.c Aromatic/amide H refined with riding coordinates:
 C3A(H3Aa), C7A(H7A), C8A(H8A), C9A(H9A), C10A(H10A), C13A(H13A), C23A(H23A),
 C25A(H25A), C3B(H3Ba), C7B(H7B), C8B(H8B), C9B(H9B), C10B(H10B), C13B(H13B),
 C23B(H23B), C25B(H25B)
2.d Idealised Me refined as rotating group:
 C4(H4a,H4b,H4c), C30A(H30a,H30b,H30c), C31A(H31a,H31b,H31c), C32A(H32a,H32b,
 H32c), C33A(H33a,H33b,H33c), C34A(H34a,H34b,H34c), C35A(H35a,H35b,H35c),
 C30B(H30d,H30e,H30f), C31B(H31d,H31e,H31f), C32B(H32d,H32e,H32f), C33B(H33d,
 H33e,H33f), C34B(H34d,H34e,H34f), C35B(H35d,H35e,H35f)
;
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
N1 N 1.0453(2) 0.41075(14) 0.56274(7) 0.0233(5) Uani 1.000000 .
C1 C 1.1892(2) 0.43914(17) 0.56481(9) 0.0260(6) Uani 1.000000 .
H1a H 1.2103(2) 0.46370(17) 0.53606(9) 0.0312(7) Uiso 1.000000 R
H1b H 1.2013(2) 0.48529(17) 0.58699(9) 0.0312(7) Uiso 1.000000 R
C2 C 1.2910(3) 0.36714(17) 0.57636(10) 0.0290(6) Uani 1.000000 .
H2a H 1.3852(3) 0.39125(17) 0.57759(10) 0.0348(8) Uiso 1.000000 R
H2b H 1.2735(3) 0.34540(17) 0.60598(10) 0.0348(8) Uiso 1.000000 R
C3 C 1.2846(3) 0.29197(19) 0.54450(10) 0.0343(7) Uani 1.000000 .
H3a H 1.1927(3) 0.26491(19) 0.54470(10) 0.0412(8) Uiso 1.000000 R
H3b H 1.2967(3) 0.31370(19) 0.51451(10) 0.0412(8) Uiso 1.000000 R
C4 C 1.3938(3) 0.22458(19) 0.55578(10) 0.0347(7) Uani 1.000000 .
H4a H 1.3856(13) 0.1777(6) 0.5344(4) 0.0520(10) Uiso 1.000000 GR
H4b H 1.4852(3) 0.2507(4) 0.5550(6) 0.0520(10) Uiso 1.000000 GR
H4c H 1.3811(12) 0.2019(9) 0.5852(3) 0.0520(10) Uiso 1.000000 GR
C1A C 0.9712(2) 0.39396(16) 0.59882(9) 0.0225(6) Uani 1.000000 .
C2A C 0.8417(3) 0.35687(16) 0.58453(9) 0.0228(6) Uani 1.000000 .
C3A C 0.7498(3) 0.33073(16) 0.61496(8) 0.0232(6) Uani 1.000000 .
H3Aa H 0.6637(3) 0.30594(16) 0.60582(8) 0.0278(7) Uiso 1.000000 R
C4A C 0.7876(2) 0.34200(16) 0.65959(9) 0.0218(6) Uani 1.000000 .
C5A C 0.7201(2) 0.31535(16) 0.69718(9) 0.0232(6) Uani 1.000000 .
C6A C 0.8088(2) 0.33656(16) 0.73540(8) 0.0205(5) Uani 1.000000 .
C7A C 0.7983(3) 0.31850(17) 0.77975(9) 0.0258(6) Uani 1.000000 .
H7A H 0.7203(3) 0.28900(17) 0.78951(9) 0.0309(7) Uiso 1.000000 R
C8A C 0.9042(3) 0.34444(17) 0.80971(9) 0.0276(6) Uani 1.000000 .
H8A H 0.8984(3) 0.33216(17) 0.84000(9) 0.0331(7) Uiso 1.000000 R
C9A C 1.0193(3) 0.38859(17) 0.79528(9) 0.0258(6) Uani 1.000000 .
H9A H 1.0905(3) 0.40589(17) 0.81596(9) 0.0310(7) Uiso 1.000000 R
C10A C 1.0299(3) 0.40704(16) 0.75140(9) 0.0248(6) Uani 1.000000 .
H10A H 1.1070(3) 0.43805(16) 0.74206(9) 0.0298(7) Uiso 1.000000 R
C11A C 0.9275(2) 0.38013(16) 0.72095(8) 0.0220(6) Uani 1.000000 .
C12A C 0.9162(2) 0.38232(15) 0.67317(8) 0.0211(5) Uani 1.000000 .
C13A C 1.0083(3) 0.40835(17) 0.64330(8) 0.0238(6) Uani 1.000000 .
H13A H 1.0931(3) 0.43483(17) 0.65236(8) 0.0286(7) Uiso 1.000000 R
C21A C 0.5852(2) 0.27146(16) 0.69621(8) 0.0220(6) Uani 1.000000 .
C22A C 0.5749(2) 0.18370(17) 0.68484(9) 0.0236(6) Uani 1.000000 .
C23A C 0.4459(2) 0.14464(16) 0.68157(9) 0.0248(6) Uani 1.000000 .
H23A H 0.4400(2) 0.08522(16) 0.67458(9) 0.0298(7) Uiso 1.000000 R
C24A C 0.3248(2) 0.18995(17) 0.68823(9) 0.0241(6) Uani 1.000000 .
C25A C 0.3376(3) 0.27607(17) 0.69991(9) 0.0244(6) Uani 1.000000 .
H25A H 0.2569(3) 0.30790(17) 0.70507(9) 0.0293(7) Uiso 1.000000 R
C26A C 0.4649(2) 0.31748(16) 0.70432(8) 0.0214(5) Uani 1.000000 .
C27A C 0.7026(3) 0.13007(17) 0.67860(10) 0.0279(6) Uani 1.000000 .
H27A H 0.7817(3) 0.17057(17) 0.67661(10) 0.0334(8) Uiso 1.000000 R
C28A C 0.1868(3) 0.14569(17) 0.68310(10) 0.0282(6) Uani 1.000000 .
H28A H 0.2041(3) 0.08234(17) 0.68340(10) 0.0339(7) Uiso 1.000000 R
C29A C 0.4718(3) 0.41060(16) 0.72000(9) 0.0249(6) Uani 1.000000 .
H29A H 0.5687(3) 0.43084(16) 0.71807(9) 0.0299(7) Uiso 1.000000 R
C30A C 0.7333(3) 0.07242(19) 0.71867(11) 0.0376(8) Uani 1.000000 .
H30a H 0.6531(8) 0.0363(9) 0.7235(4) 0.0564(11) Uiso 1.000000 GR
H30b H 0.8127(13) 0.0358(9) 0.7136(3) 0.0564(11) Uiso 1.000000 GR
H30c H 0.754(2) 0.10830(18) 0.74458(16) 0.0564(11) Uiso 1.000000 GR
C31A C 0.6924(3) 0.0772(2) 0.63636(11) 0.0416(8) Uani 1.000000 .
H31a H 0.7797(8) 0.0474(11) 0.6328(4) 0.0624(12) Uiso 1.000000 GR
H31b H 0.6184(15) 0.0349(9) 0.6379(3) 0.0624(12) Uiso 1.000000 GR
H31c H 0.673(2) 0.1154(3) 0.61129(13) 0.0624(12) Uiso 1.000000 GR
C32A C 0.1115(3) 0.1677(2) 0.63915(10) 0.0369(7) Uani 1.000000 .
H32a H 0.0262(11) 0.1343(10) 0.6358(3) 0.0554(11) Uiso 1.000000 GR
H32b H 0.0896(18) 0.2292(3) 0.6383(3) 0.0554(11) Uiso 1.000000 GR
H32c H 0.1704(9) 0.1537(12) 0.61519(10) 0.0554(11) Uiso 1.000000 GR
C33A C 0.0948(3) 0.16572(18) 0.72057(10) 0.0334(7) Uani 1.000000 .
H33a H 0.0689(16) 0.2266(3) 0.7195(4) 0.0501(10) Uiso 1.000000 GR
H33b H 0.0118(9) 0.1301(9) 0.7177(4) 0.0501(10) Uiso 1.000000 GR
H33c H 0.1447(7) 0.1534(11) 0.74863(10) 0.0501(10) Uiso 1.000000 GR
C34A C 0.3789(3) 0.46978(17) 0.69120(9) 0.0284(6) Uani 1.000000 .
H34a H 0.4023(13) 0.4642(9) 0.66056(12) 0.0426(9) Uiso 1.000000 GR
H34b H 0.2826(3) 0.4535(8) 0.6939(5) 0.0426(9) Uiso 1.000000 GR
H34c H 0.3925(14) 0.5295(2) 0.7007(4) 0.0426(9) Uiso 1.000000 GR
C35A C 0.4363(3) 0.41581(17) 0.76817(9) 0.0294(6) Uani 1.000000 .
H35a H 0.3430(8) 0.3939(11) 0.77119(13) 0.0441(10) Uiso 1.000000 GR
H35b H 0.5018(12) 0.3811(9) 0.78615(12) 0.0441(10) Uiso 1.000000 GR
H35c H 0.4413(18) 0.4758(2) 0.77797(19) 0.0441(10) Uiso 1.000000 GR
C1B C 0.9701(2) 0.38595(16) 0.52503(8) 0.0227(6) Uani 1.000000 .
C2B C 0.8410(2) 0.35195(16) 0.53722(8) 0.0228(6) Uani 1.000000 .
C3B C 0.7475(2) 0.32001(16) 0.50549(9) 0.0234(6) Uani 1.000000 .
H3Ba H 0.6616(2) 0.29744(16) 0.51327(9) 0.0280(7) Uiso 1.000000 R
C4B C 0.7824(2) 0.32171(16) 0.46158(9) 0.0223(6) Uani 1.000000 .
C5B C 0.7110(2) 0.28992(16) 0.42316(9) 0.0230(6) Uani 1.000000 .
C6B C 0.7927(2) 0.30823(16) 0.38652(9) 0.0230(6) Uani 1.000000 .
C7B C 0.7723(3) 0.28983(17) 0.34185(8) 0.0264(6) Uani 1.000000 .
H7B H 0.6928(3) 0.25944(17) 0.33106(8) 0.0316(7) Uiso 1.000000 R
C8B C 0.8709(3) 0.31694(18) 0.31332(9) 0.0295(6) Uani 1.000000 .
H8B H 0.8583(3) 0.30437(18) 0.28292(9) 0.0355(8) Uiso 1.000000 R
C9B C 0.9864(3) 0.36181(18) 0.32870(9) 0.0285(6) Uani 1.000000 .
H9B H 1.0512(3) 0.38048(18) 0.30865(9) 0.0342(7) Uiso 1.000000 R
C10B C 1.0092(3) 0.38008(17) 0.37338(9) 0.0248(6) Uani 1.000000 .
H10B H 1.0882(3) 0.41148(17) 0.38365(9) 0.0298(7) Uiso 1.000000 R
C11B C 0.9149(2) 0.35172(16) 0.40245(9) 0.0226(6) Uani 1.000000 .
C12B C 0.9113(2) 0.35881(16) 0.44970(8) 0.0220(6) Uani 1.000000 .
C13B C 1.0057(3) 0.39061(16) 0.48126(9) 0.0236(6) Uani 1.000000 .
H13B H 1.0909(3) 0.41449(16) 0.47359(9) 0.0284(7) Uiso 1.000000 R
C21B C 0.5758(2) 0.24529(16) 0.42275(8) 0.0224(6) Uani 1.000000 .
C22B C 0.5711(2) 0.15725(17) 0.43403(8) 0.0242(6) Uani 1.000000 .
C23B C 0.4425(2) 0.11738(17) 0.43504(9) 0.0250(6) Uani 1.000000 .
H23B H 0.4389(2) 0.05783(17) 0.44175(9) 0.0300(7) Uiso 1.000000 R
C24B C 0.3202(2) 0.16150(17) 0.42663(8) 0.0233(6) Uani 1.000000 .
C25B C 0.3271(3) 0.24815(16) 0.41597(9) 0.0258(6) Uani 1.000000 .
H25B H 0.2441(3) 0.27927(16) 0.41046(9) 0.0310(7) Uiso 1.000000 R
C26B C 0.4531(2) 0.29127(16) 0.41309(9) 0.0243(6) Uani 1.000000 .
C27B C 0.7010(3) 0.10608(18) 0.44481(9) 0.0297(6) Uani 1.000000 .
H27B H 0.7809(3) 0.14558(18) 0.44173(9) 0.0356(8) Uiso 1.000000 R
C28B C 0.1830(3) 0.11507(17) 0.42788(9) 0.0252(6) Uani 1.000000 .
H28B H 0.2034(3) 0.05229(17) 0.43083(9) 0.0302(7) Uiso 1.000000 R
C29B C 0.4542(3) 0.38484(17) 0.39953(10) 0.0309(7) Uani 1.000000 .
H29B H 0.5525(3) 0.40208(17) 0.39734(10) 0.0370(8) Uiso 1.000000 R
C30B C 0.7172(3) 0.0313(2) 0.41335(11) 0.0437(8) Uani 1.000000 .
H30d H 0.8016(12) -0.0003(8) 0.4218(4) 0.0656(13) Uiso 1.000000 GR
H30e H 0.6379(11) -0.0073(7) 0.4146(5) 0.0656(13) Uiso 1.000000 GR
H30f H 0.722(2) 0.0534(2) 0.38344(15) 0.0656(13) Uiso 1.000000 GR
C31B C 0.7062(3) 0.0748(2) 0.49225(11) 0.0455(9) Uani 1.000000 .
H31d H 0.6303(14) 0.0346(11) 0.4961(2) 0.0682(13) Uiso 1.000000 GR
H31e H 0.7939(10) 0.0457(12) 0.4992(2) 0.0682(13) Uiso 1.000000 GR
H31f H 0.698(2) 0.1241(3) 0.51190(12) 0.0682(13) Uiso 1.000000 GR
C32B C 0.0927(3) 0.12693(18) 0.38581(9) 0.0304(7) Uani 1.000000 .
H32d H 0.0120(10) 0.0895(9) 0.3865(3) 0.0456(10) Uiso 1.000000 GR
H32e H 0.0628(15) 0.1870(3) 0.3834(3) 0.0456(10) Uiso 1.000000 GR
H32f H 0.1453(6) 0.1120(11) 0.36049(10) 0.0456(10) Uiso 1.000000 GR
C33B C 0.1048(3) 0.14158(18) 0.46791(10) 0.0320(7) Uani 1.000000 .
H33d H 0.0827(17) 0.2030(3) 0.4660(3) 0.0480(10) Uiso 1.000000 GR
H33e H 0.0196(10) 0.1082(9) 0.4685(3) 0.0480(10) Uiso 1.000000 GR
H33f H 0.1621(8) 0.1305(11) 0.49471(10) 0.0480(10) Uiso 1.000000 GR
C34B C 0.3820(3) 0.3972(2) 0.35418(10) 0.0393(8) Uani 1.000000 .
H34d H 0.4339(12) 0.3673(11) 0.33220(14) 0.0590(12) Uiso 1.000000 GR
H34e H 0.2888(8) 0.3734(12) 0.3541(2) 0.0590(12) Uiso 1.000000 GR
H34f H 0.3772(18) 0.4586(2) 0.3472(3) 0.0590(12) Uiso 1.000000 GR
C35B C 0.3934(3) 0.44256(19) 0.43405(11) 0.0396(8) Uani 1.000000 .
H35d H 0.2967(7) 0.4274(9) 0.4370(5) 0.0595(11) Uiso 1.000000 GR
H35e H 0.4447(14) 0.4344(10) 0.46228(19) 0.0595(11) Uiso 1.000000 GR
H35f H 0.4000(19) 0.5028(2) 0.4250(3) 0.0595(11) 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
N1 C1 1.468(3) . ?
N1 C1A 1.377(3) . ?
N1 C1B 1.385(3) . ?
C1 H1a 0.9900 . ?
C1 H1b 0.9900 . ?
C1 C2 1.524(4) . ?
C2 H2a 0.9900 . ?
C2 H2b 0.9900 . ?
C2 C3 1.521(4) . ?
C3 H3a 0.9900 . ?
C3 H3b 0.9900 . ?
C3 C4 1.519(4) . ?
C4 H4a 0.9800 . ?
C4 H4b 0.9800 . ?
C4 H4c 0.9800 . ?
C1A C2A 1.432(3) . ?
C1A C13A 1.404(4) . ?
C2A C3A 1.388(4) . ?
C2A C2B 1.447(4) . ?
C3A H3Aa 0.9500 . ?
C3A C4A 1.403(4) . ?
C4A C5A 1.417(4) . ?
C4A C12A 1.440(3) . ?
C5A C6A 1.450(3) . ?
C5A C21A 1.480(3) . ?
C6A C7A 1.393(4) . ?
C6A C11A 1.432(3) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.399(3) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.407(4) . ?
C9A H9A 0.9500 . ?
C9A C10A 1.381(4) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.389(3) . ?
C11A C12A 1.458(4) . ?
C12A C13A 1.377(4) . ?
C13A H13A 0.9500 . ?
C21A C22A 1.411(4) . ?
C21A C26A 1.407(3) . ?
C22A C23A 1.395(3) . ?
C22A C27A 1.519(4) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.399(3) . ?
C24A C25A 1.391(4) . ?
C24A C28A 1.510(3) . ?
C25A H25A 0.9500 . ?
C25A C26A 1.397(3) . ?
C26A C29A 1.526(3) . ?
C27A H27A 1.0000 . ?
C27A C30A 1.533(4) . ?
C27A C31A 1.529(4) . ?
C28A H28A 1.0000 . ?
C28A C32A 1.532(4) . ?
C28A C33A 1.526(4) . ?
C29A H29A 1.0000 . ?
C29A C34A 1.533(3) . ?
C29A C35A 1.533(4) . ?
C30A H30a 0.9800 . ?
C30A H30b 0.9800 . ?
C30A H30c 0.9800 . ?
C31A H31a 0.9800 . ?
C31A H31b 0.9800 . ?
C31A H31c 0.9800 . ?
C32A H32a 0.9800 . ?
C32A H32b 0.9800 . ?
C32A H32c 0.9800 . ?
C33A H33a 0.9800 . ?
C33A H33b 0.9800 . ?
C33A H33c 0.9800 . ?
C34A H34a 0.9800 . ?
C34A H34b 0.9800 . ?
C34A H34c 0.9800 . ?
C35A H35a 0.9800 . ?
C35A H35b 0.9800 . ?
C35A H35c 0.9800 . ?
C1B C2B 1.433(3) . ?
C1B C13B 1.403(4) . ?
C2B C3B 1.384(3) . ?
C3B H3Ba 0.9500 . ?
C3B C4B 1.403(4) . ?
C4B C5B 1.419(3) . ?
C4B C12B 1.447(3) . ?
C5B C6B 1.439(4) . ?
C5B C21B 1.488(3) . ?
C6B C7B 1.398(4) . ?
C6B C11B 1.430(3) . ?
C7B H7B 0.9500 . ?
C7B C8B 1.398(4) . ?
C8B H8B 0.9500 . ?
C8B C9B 1.384(4) . ?
C9B H9B 0.9500 . ?
C9B C10B 1.400(4) . ?
C10B H10B 0.9500 . ?
C10B C11B 1.386(4) . ?
C11B C12B 1.450(4) . ?
C12B C13B 1.386(3) . ?
C13B H13B 0.9500 . ?
C21B C22B 1.414(4) . ?
C21B C26B 1.410(3) . ?
C22B C23B 1.400(3) . ?
C22B C27B 1.516(3) . ?
C23B H23B 0.9500 . ?
C23B C24B 1.387(3) . ?
C24B C25B 1.390(4) . ?
C24B C28B 1.521(3) . ?
C25B H25B 0.9500 . ?
C25B C26B 1.406(4) . ?
C26B C29B 1.514(4) . ?
C27B H27B 1.0000 . ?
C27B C30B 1.523(4) . ?
C27B C31B 1.527(4) . ?
C28B H28B 1.0000 . ?
C28B C32B 1.527(3) . ?
C28B C33B 1.534(4) . ?
C29B H29B 1.0000 . ?
C29B C34B 1.529(4) . ?
C29B C35B 1.530(4) . ?
C30B H30d 0.9800 . ?
C30B H30e 0.9800 . ?
C30B H30f 0.9800 . ?
C31B H31d 0.9800 . ?
C31B H31e 0.9800 . ?
C31B H31f 0.9800 . ?
C32B H32d 0.9800 . ?
C32B H32e 0.9800 . ?
C32B H32f 0.9800 . ?
C33B H33d 0.9800 . ?
C33B H33e 0.9800 . ?
C33B H33f 0.9800 . ?
C34B H34d 0.9800 . ?
C34B H34e 0.9800 . ?
C34B H34f 0.9800 . ?
C35B H35d 0.9800 . ?
C35B H35e 0.9800 . ?
C35B H35f 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
C1A N1 C1 124.5(2) . . ?
C1B N1 C1 125.4(2) . . ?
C1B N1 C1A 109.6(2) . . ?
H1a C1 N1 108.91(14) . . ?
H1b C1 N1 108.91(14) . . ?
H1b C1 H1a 107.7 . . ?
C2 C1 N1 113.3(2) . . ?
C2 C1 H1a 108.91(15) . . ?
C2 C1 H1b 108.91(14) . . ?
H2a C2 C1 108.63(13) . . ?
H2b C2 C1 108.63(15) . . ?
H2b C2 H2a 107.6 . . ?
C3 C2 C1 114.5(2) . . ?
C3 C2 H2a 108.63(15) . . ?
C3 C2 H2b 108.63(16) . . ?
H3a C3 C2 109.09(15) . . ?
H3b C3 C2 109.09(16) . . ?
H3b C3 H3a 107.8 . . ?
C4 C3 C2 112.5(2) . . ?
C4 C3 H3a 109.09(16) . . ?
C4 C3 H3b 109.09(17) . . ?
H4a C4 C3 109.5 . . ?
H4b C4 C3 109.5 . . ?
H4b C4 H4a 109.5 . . ?
H4c C4 C3 109.5 . . ?
H4c C4 H4a 109.5 . . ?
H4c C4 H4b 109.5 . . ?
C2A C1A N1 109.0(2) . . ?
C13A C1A N1 128.8(2) . . ?
C13A C1A C2A 122.2(2) . . ?
C3A C2A C1A 120.3(2) . . ?
C2B C2A C1A 106.3(2) . . ?
C2B C2A C3A 133.4(2) . . ?
H3Aa C3A C2A 120.97(14) . . ?
C4A C3A C2A 118.1(2) . . ?
C4A C3A H3Aa 120.97(15) . . ?
C5A C4A C3A 130.0(2) . . ?
C12A C4A C3A 120.7(2) . . ?
C12A C4A C5A 109.3(2) . . ?
C6A C5A C4A 107.7(2) . . ?
C21A C5A C4A 124.8(2) . . ?
C21A C5A C6A 127.5(2) . . ?
C7A C6A C5A 131.6(2) . . ?
C11A C6A C5A 108.3(2) . . ?
C11A C6A C7A 120.1(2) . . ?
H7A C7A C6A 120.47(14) . . ?
C8A C7A C6A 119.1(2) . . ?
C8A C7A H7A 120.47(17) . . ?
H8A C8A C7A 119.77(17) . . ?
C9A C8A C7A 120.5(3) . . ?
C9A C8A H8A 119.77(15) . . ?
H9A C9A C8A 119.65(15) . . ?
C10A C9A C8A 120.7(2) . . ?
C10A C9A H9A 119.65(15) . . ?
H10A C10A C9A 120.10(15) . . ?
C11A C10A C9A 119.8(2) . . ?
C11A C10A H10A 120.10(16) . . ?
C10A C11A C6A 119.9(2) . . ?
C12A C11A C6A 107.7(2) . . ?
C12A C11A C10A 132.4(2) . . ?
C11A C12A C4A 107.0(2) . . ?
C13A C12A C4A 121.7(2) . . ?
C13A C12A C11A 130.9(2) . . ?
C12A C13A C1A 116.9(2) . . ?
H13A C13A C1A 121.53(15) . . ?
H13A C13A C12A 121.53(14) . . ?
C22A C21A C5A 120.2(2) . . ?
C26A C21A C5A 120.6(2) . . ?
C26A C21A C22A 119.2(2) . . ?
C23A C22A C21A 119.4(2) . . ?
C27A C22A C21A 121.0(2) . . ?
C27A C22A C23A 119.5(2) . . ?
H23A C23A C22A 118.86(15) . . ?
C24A C23A C22A 122.3(2) . . ?
C24A C23A H23A 118.86(14) . . ?
C25A C24A C23A 117.3(2) . . ?
C28A C24A C23A 120.5(2) . . ?
C28A C24A C25A 122.2(2) . . ?
H25A C25A C24A 118.81(15) . . ?
C26A C25A C24A 122.4(2) . . ?
C26A C25A H25A 118.81(15) . . ?
C25A C26A C21A 119.5(2) . . ?
C29A C26A C21A 121.1(2) . . ?
C29A C26A C25A 119.4(2) . . ?
H27A C27A C22A 107.51(14) . . ?
C30A C27A C22A 110.2(2) . . ?
C30A C27A H27A 107.51(14) . . ?
C31A C27A C22A 112.8(2) . . ?
C31A C27A H27A 107.51(16) . . ?
C31A C27A C30A 111.1(2) . . ?
H28A C28A C24A 107.47(14) . . ?
C32A C28A C24A 111.6(2) . . ?
C32A C28A H28A 107.47(15) . . ?
C33A C28A C24A 112.7(2) . . ?
C33A C28A H28A 107.47(15) . . ?
C33A C28A C32A 109.9(2) . . ?
H29A C29A C26A 107.78(13) . . ?
C34A C29A C26A 112.1(2) . . ?
C34A C29A H29A 107.78(14) . . ?
C35A C29A C26A 110.1(2) . . ?
C35A C29A H29A 107.78(13) . . ?
C35A C29A C34A 111.1(2) . . ?
H30a C30A C27A 109.5 . . ?
H30b C30A C27A 109.5 . . ?
H30b C30A H30a 109.5 . . ?
H30c C30A C27A 109.5 . . ?
H30c C30A H30a 109.5 . . ?
H30c C30A H30b 109.5 . . ?
H31a C31A C27A 109.5 . . ?
H31b C31A C27A 109.5 . . ?
H31b C31A H31a 109.5 . . ?
H31c C31A C27A 109.5 . . ?
H31c C31A H31a 109.5 . . ?
H31c C31A H31b 109.5 . . ?
H32a C32A C28A 109.5 . . ?
H32b C32A C28A 109.5 . . ?
H32b C32A H32a 109.5 . . ?
H32c C32A C28A 109.5 . . ?
H32c C32A H32a 109.5 . . ?
H32c C32A H32b 109.5 . . ?
H33a C33A C28A 109.5 . . ?
H33b C33A C28A 109.5 . . ?
H33b C33A H33a 109.5 . . ?
H33c C33A C28A 109.5 . . ?
H33c C33A H33a 109.5 . . ?
H33c C33A H33b 109.5 . . ?
H34a C34A C29A 109.5 . . ?
H34b C34A C29A 109.5 . . ?
H34b C34A H34a 109.5 . . ?
H34c C34A C29A 109.5 . . ?
H34c C34A H34a 109.5 . . ?
H34c C34A H34b 109.5 . . ?
H35a C35A C29A 109.5 . . ?
H35b C35A C29A 109.5 . . ?
H35b C35A H35a 109.5 . . ?
H35c C35A C29A 109.5 . . ?
H35c C35A H35a 109.5 . . ?
H35c C35A H35b 109.5 . . ?
C2B C1B N1 108.5(2) . . ?
C13B C1B N1 129.1(2) . . ?
C13B C1B C2B 122.4(2) . . ?
C1B C2B C2A 106.6(2) . . ?
C3B C2B C2A 133.2(2) . . ?
C3B C2B C1B 120.2(2) . . ?
H3Ba C3B C2B 120.75(15) . . ?
C4B C3B C2B 118.5(2) . . ?
C4B C3B H3Ba 120.75(14) . . ?
C5B C4B C3B 130.6(2) . . ?
C12B C4B C3B 120.6(2) . . ?
C12B C4B C5B 108.9(2) . . ?
C6B C5B C4B 107.9(2) . . ?
C21B C5B C4B 124.2(2) . . ?
C21B C5B C6B 127.9(2) . . ?
C7B C6B C5B 131.7(2) . . ?
C11B C6B C5B 108.4(2) . . ?
C11B C6B C7B 119.9(2) . . ?
H7B C7B C6B 120.58(15) . . ?
C8B C7B C6B 118.8(2) . . ?
C8B C7B H7B 120.58(15) . . ?
H8B C8B C7B 119.52(15) . . ?
C9B C8B C7B 121.0(3) . . ?
C9B C8B H8B 119.52(17) . . ?
H9B C9B C8B 119.52(17) . . ?
C10B C9B C8B 121.0(3) . . ?
C10B C9B H9B 119.52(16) . . ?
H10B C10B C9B 120.46(16) . . ?
C11B C10B C9B 119.1(2) . . ?
C11B C10B H10B 120.46(15) . . ?
C10B C11B C6B 120.1(2) . . ?
C12B C11B C6B 107.9(2) . . ?
C12B C11B C10B 131.9(2) . . ?
C11B C12B C4B 106.9(2) . . ?
C13B C12B C4B 121.3(2) . . ?
C13B C12B C11B 131.8(2) . . ?
C12B C13B C1B 117.0(2) . . ?
H13B C13B C1B 121.50(14) . . ?
H13B C13B C12B 121.50(16) . . ?
C22B C21B C5B 119.4(2) . . ?
C26B C21B C5B 120.3(2) . . ?
C26B C21B C22B 120.2(2) . . ?
C23B C22B C21B 118.5(2) . . ?
C27B C22B C21B 121.6(2) . . ?
C27B C22B C23B 120.0(2) . . ?
H23B C23B C22B 118.76(15) . . ?
C24B C23B C22B 122.5(2) . . ?
C24B C23B H23B 118.76(15) . . ?
C25B C24B C23B 118.1(2) . . ?
C28B C24B C23B 120.5(2) . . ?
C28B C24B C25B 121.4(2) . . ?
H25B C25B C24B 118.91(15) . . ?
C26B C25B C24B 122.2(2) . . ?
C26B C25B H25B 118.91(15) . . ?
C25B C26B C21B 118.5(2) . . ?
C29B C26B C21B 121.7(2) . . ?
C29B C26B C25B 119.7(2) . . ?
H27B C27B C22B 107.54(14) . . ?
C30B C27B C22B 112.3(2) . . ?
C30B C27B H27B 107.54(16) . . ?
C31B C27B C22B 110.8(2) . . ?
C31B C27B H27B 107.54(16) . . ?
C31B C27B C30B 110.9(3) . . ?
H28B C28B C24B 107.22(14) . . ?
C32B C28B C24B 112.7(2) . . ?
C32B C28B H28B 107.22(14) . . ?
C33B C28B C24B 111.7(2) . . ?
C33B C28B H28B 107.22(15) . . ?
C33B C28B C32B 110.5(2) . . ?
H29B C29B C26B 107.34(14) . . ?
C34B C29B C26B 111.0(2) . . ?
C34B C29B H29B 107.34(15) . . ?
C35B C29B C26B 111.5(2) . . ?
C35B C29B H29B 107.34(15) . . ?
C35B C29B C34B 112.0(2) . . ?
H30d C30B C27B 109.5 . . ?
H30e C30B C27B 109.5 . . ?
H30e C30B H30d 109.5 . . ?
H30f C30B C27B 109.5 . . ?
H30f C30B H30d 109.5 . . ?
H30f C30B H30e 109.5 . . ?
H31d C31B C27B 109.5 . . ?
H31e C31B C27B 109.5 . . ?
H31e C31B H31d 109.5 . . ?
H31f C31B C27B 109.5 . . ?
H31f C31B H31d 109.5 . . ?
H31f C31B H31e 109.5 . . ?
H32d C32B C28B 109.5 . . ?
H32e C32B C28B 109.5 . . ?
H32e C32B H32d 109.5 . . ?
H32f C32B C28B 109.5 . . ?
H32f C32B H32d 109.5 . . ?
H32f C32B H32e 109.5 . . ?
H33d C33B C28B 109.5 . . ?
H33e C33B C28B 109.5 . . ?
H33e C33B H33d 109.5 . . ?
H33f C33B C28B 109.5 . . ?
H33f C33B H33d 109.5 . . ?
H33f C33B H33e 109.5 . . ?
H34d C34B C29B 109.5 . . ?
H34e C34B C29B 109.5 . . ?
H34e C34B H34d 109.5 . . ?
H34f C34B C29B 109.5 . . ?
H34f C34B H34d 109.5 . . ?
H34f C34B H34e 109.5 . . ?
H35d C35B C29B 109.5 . . ?
H35e C35B C29B 109.5 . . ?
H35e C35B H35d 109.5 . . ?
H35f C35B C29B 109.5 . . ?
H35f C35B H35d 109.5 . . ?
H35f C35B H35e 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
N1 C1 C2 C3 59.3(3) . . . . ?
N1 C1A C2A C3A 177.4(2) . . . . ?
N1 C1A C2A C2B -0.0(2) . . . . ?
N1 C1A C13A C12A -177.5(3) . . . . ?
N1 C1B C2B C2A -0.3(2) . . . . ?
N1 C1B C2B C3B -178.1(2) . . . . ?
N1 C1B C13B C12B 178.4(3) . . . . ?
C1 C2 C3 C4 176.4(2) . . . . ?
C1A C2A C3A C4A 0.1(3) . . . . ?
C1A C2A C2B C1B 0.2(2) . . . . ?
C1A C2A C2B C3B 177.58(19) . . . . ?
C1A C13A C12A C4A 0.1(3) . . . . ?
C1A C13A C12A C11A 173.5(2) . . . . ?
C2A C3A C4A C5A -174.3(2) . . . . ?
C2A C3A C4A C12A 2.1(3) . . . . ?
C2A C2B C1B C13B 179.51(19) . . . . ?
C2A C2B C3B C4B -177.0(3) . . . . ?
C3A C4A C5A C6A 175.0(3) . . . . ?
C3A C4A C5A C21A -3.3(3) . . . . ?
C3A C4A C12A C11A -177.1(3) . . . . ?
C3A C4A C12A C13A -2.3(3) . . . . ?
C4A C5A C6A C7A -174.0(2) . . . . ?
C4A C5A C6A C11A 2.8(2) . . . . ?
C4A C5A C21A C22A 75.9(3) . . . . ?
C4A C5A C21A C26A -100.8(3) . . . . ?
C4A C12A C11A C6A 1.7(2) . . . . ?
C4A C12A C11A C10A 177.9(2) . . . . ?
C5A C6A C7A C8A 177.3(3) . . . . ?
C5A C6A C11A C10A -179.5(2) . . . . ?
C5A C6A C11A C12A -2.8(2) . . . . ?
C5A C21A C22A C23A -176.2(2) . . . . ?
C5A C21A C22A C27A 7.2(3) . . . . ?
C5A C21A C26A C25A 175.1(2) . . . . ?
C5A C21A C26A C29A -7.9(3) . . . . ?
C6A C7A C8A C9A 0.4(3) . . . . ?
C6A C11A C10A C9A 2.6(3) . . . . ?
C6A C11A C12A C13A -172.4(2) . . . . ?
C7A C8A C9A C10A -0.0(3) . . . . ?
C8A C9A C10A C11A -1.5(3) . . . . ?
C9A C10A C11A C12A -173.1(2) . . . . ?
C10A C11A C12A C13A 3.8(4) . . . . ?
C21A C22A C23A C24A 1.5(3) . . . . ?
C21A C22A C27A C30A 103.2(3) . . . . ?
C21A C22A C27A C31A -132.0(3) . . . . ?
C21A C26A C25A C24A 0.8(3) . . . . ?
C21A C26A C29A C34A 127.3(3) . . . . ?
C21A C26A C29A C35A -108.5(3) . . . . ?
C22A C23A C24A C25A -2.2(3) . . . . ?
C22A C23A C24A C28A 178.3(3) . . . . ?
C23A C24A C25A C26A 1.0(3) . . . . ?
C23A C24A C28A C32A -101.8(3) . . . . ?
C23A C24A C28A C33A 134.0(3) . . . . ?
C24A C25A C26A C29A -176.2(3) . . . . ?
C25A C26A C29A C34A -55.7(3) . . . . ?
C25A C26A C29A C35A 68.5(3) . . . . ?
C1B C2B C3B C4B 0.1(3) . . . . ?
C1B C13B C12B C4B -0.6(3) . . . . ?
C1B C13B C12B C11B -178.6(2) . . . . ?
C2B C3B C4B C5B 176.4(2) . . . . ?
C2B C3B C4B C12B -2.1(3) . . . . ?
C3B C4B C5B C6B -179.8(3) . . . . ?
C3B C4B C5B C21B -0.3(3) . . . . ?
C3B C4B C12B C11B -179.1(2) . . . . ?
C3B C4B C12B C13B 2.5(3) . . . . ?
C4B C5B C6B C7B 178.7(2) . . . . ?
C4B C5B C6B C11B -0.2(2) . . . . ?
C4B C5B C21B C22B -80.5(3) . . . . ?
C4B C5B C21B C26B 96.7(3) . . . . ?
C4B C12B C11B C6B -2.1(2) . . . . ?
C4B C12B C11B C10B 176.33(19) . . . . ?
C5B C6B C7B C8B 179.3(3) . . . . ?
C5B C6B C11B C10B -177.2(2) . . . . ?
C5B C6B C11B C12B 1.4(2) . . . . ?
C5B C21B C22B C23B 177.6(2) . . . . ?
C5B C21B C22B C27B -2.5(3) . . . . ?
C5B C21B C26B C25B -175.7(2) . . . . ?
C5B C21B C26B C29B 4.7(3) . . . . ?
C6B C7B C8B C9B -0.5(3) . . . . ?
C6B C11B C10B C9B -3.1(3) . . . . ?
C6B C11B C12B C13B 176.0(2) . . . . ?
C7B C8B C9B C10B 1.1(3) . . . . ?
C8B C9B C10B C11B 0.7(3) . . . . ?
C9B C10B C11B C12B 178.6(2) . . . . ?
C10B C11B C12B C13B -5.5(4) . . . . ?
C21B C22B C23B C24B -1.9(3) . . . . ?
C21B C22B C27B C30B -119.0(3) . . . . ?
C21B C22B C27B C31B 116.4(3) . . . . ?
C21B C26B C25B C24B -2.1(3) . . . . ?
C21B C26B C29B C34B 120.7(3) . . . . ?
C21B C26B C29B C35B -113.6(3) . . . . ?
C22B C23B C24B C25B 1.3(3) . . . . ?
C22B C23B C24B C28B 179.7(3) . . . . ?
C23B C24B C25B C26B 0.7(3) . . . . ?
C23B C24B C28B C32B -126.1(3) . . . . ?
C23B C24B C28B C33B 108.9(3) . . . . ?
C24B C25B C26B C29B 177.5(3) . . . . ?
C25B C26B C29B C34B -58.9(3) . . . . ?
C25B C26B C29B C35B 66.8(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
;
