# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_tx6067
_database_code_depnum_ccdc_archive 'CCDC 2107531'
loop_
_audit_author_name
_audit_author_address
'Zhou Heye'
;ICCAS
China
;
_audit_update_record             
;
2021-09-04 deposited with the CCDC.	2022-03-08 downloaded from the CCDC.
;
_audit_creation_date             2021-07-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H51 N3, 2(C6 H7 N)'
_chemical_formula_sum            'C65 H65 N3'
_chemical_formula_weight         888.20
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHN
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.18180(10)
_cell_length_b                   39.3842(4)
_cell_length_c                   9.47760(10)
_cell_angle_alpha                90
_cell_angle_beta                 98.4260(10)
_cell_angle_gamma                90
_cell_volume                     4867.23(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    25605
_cell_measurement_temperature    169.97(12)
_cell_measurement_theta_max      74.9150
_cell_measurement_theta_min      3.3830
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.526
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71251
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear intense colourless'
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            45750
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.253
_diffrn_reflns_theta_min         2.244
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.97(12)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -119.00 -85.00   0.50    0.05    --  -47.70-129.00  92.00   68
  2  ω   -111.00 -64.00   0.50    0.05    --  -47.70-141.00 -79.00   94
  3  ω    -80.00 -54.00   0.50    0.05    --  -47.70 129.00 166.00   52
  4  ω     52.00  97.00   0.50    0.05    --   47.70-129.00  92.00   90
  5  ω     66.00  91.00   0.50    0.05    --   47.70-141.00 -79.00   50
  6  ω   -144.00-119.00   0.50    0.20    --  -99.00-129.00  92.00   50
  7  ω   -115.00 -27.00   0.50    0.20    --  -99.00 129.00 166.00  176
  8  ω    -99.00 -74.00   0.50    0.20    --  -99.00 141.00 -21.00   50
  9  ω     78.00 169.00   0.50    0.20    --  103.25 129.00 166.00  182
 10  ω     72.00 112.00   0.50    0.20    --  103.25-129.00  92.00   80
 11  ω     31.00  93.00   0.50    0.20    --  103.25-141.00 -79.00  124
 12  ω    119.00 166.00   0.50    0.20    --  103.25 141.00 -21.00   94
 13  ω    -19.00  28.00   0.50    0.05    --  -47.70  19.00 120.00   94
 14  ω    -22.00  28.00   0.50    0.05    --  -47.70  19.00-180.00  100
 15  ω   -117.00 -86.00   0.50    0.05    --  -47.70-125.00-150.00   62
 16  ω    -27.00  29.00   0.50    0.05    --   47.70 -19.00   0.00  112
 17  ω   -112.00 -49.00   0.50    0.20    --  -99.00 125.00  90.00  126
 18  ω    -68.00 -27.00   0.50    0.20    --  -99.00  61.00 150.00   82
 19  ω   -161.00-126.00   0.50    0.20    --  -99.00 -30.00 150.00   70
 20  ω    -68.00 -42.00   0.50    0.20    --  -99.00  61.00 -60.00   52
 21  ω   -168.00-102.00   0.50    0.20    --  -99.00 -30.00 -90.00  132
 22  ω   -118.00 -86.00   0.50    0.20    --  -99.00 -30.00 150.00   64
 23  ω    120.00 169.00   0.50    0.20    --  103.25 125.00 120.00   98
 24  ω     82.00 110.00   0.50    0.20    --  103.25 125.00 120.00   56
 25  ω     31.00 101.00   0.50    0.20    --  103.25 -94.00  90.00  140
 26  ω     78.00 106.00   0.50    0.20    --  103.25 -94.00 150.00   56
 27  ω     33.00  73.00   0.50    0.20    --  103.25 -94.00 150.00   80
 28  ω     82.00 107.00   0.50    0.20    --  103.25  77.00-120.00   50
 29  ω     32.00  74.00   0.50    0.20    --  103.25 -61.00 120.00   84
 30  ω     91.00 168.00   0.50    0.20    --  103.25  45.00  90.00  154
;
_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      -0.0105300000
_diffrn_orient_matrix_UB_12      0.0247542000
_diffrn_orient_matrix_UB_13      0.1229010000
_diffrn_orient_matrix_UB_21      -0.0022555000
_diffrn_orient_matrix_UB_22      -0.0302350000
_diffrn_orient_matrix_UB_23      0.1026479000
_diffrn_orient_matrix_UB_31      0.1176253000
_diffrn_orient_matrix_UB_32      0.0016231000
_diffrn_orient_matrix_UB_33      0.0372484000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8846
_reflns_number_total             9670
_reflns_odcompleteness_completeness 99.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.219
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     624
_refine_ls_number_reflns         9670
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0426
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0545P)²+1.4574P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1117
_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:
 C23(H23A,H23B), C13(H13A,H13B), C5(H5A,H5B)
2.b Aromatic/amide H refined with riding coordinates:
 C21(H21), C38(H38), C15(H15), C39(H39), C25(H25), C40(H40), C29(H29), C7(H7),
 C41(H41), C11(H11), C30(H30), C37(H37), C42(H42), C2(H2), C3(H3), C33(H33),
 C46(H46), C59(H59), C47(H47), C56(H56), C58(H58), C60(H60), C63(H63), C65(H65),
  C67(H67), C66(H66)
2.c Idealised Me refined as rotating group:
 C51(H51A,H51B,H51C), C54(H54A,H54B,H54C), C53(H53A,H53B,H53C), C36(H36A,H36B,
 H36C), C34(H34A,H34B,H34C), C50(H50A,H50B,H50C), C49(H49A,H49B,H49C), C35(H35A,
 H35B,H35C), C48(H48A,H48B,H48C), C61(H61A,H61B,H61C), C68(H68A,H68B,H68C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
N18 N 0.93375(7) 0.27837(2) 0.50686(10) 0.0239(2) Uani 1 1 d . . . . .
N32 N 0.25030(7) 0.28904(3) 0.35367(11) 0.0285(2) Uani 1 1 d . . . . .
N44 N 0.61523(8) 0.45862(3) 0.96608(11) 0.0301(2) Uani 1 1 d . . . . .
C19 C 0.85193(8) 0.27521(3) 0.39377(11) 0.0218(2) Uani 1 1 d . . . . .
C16 C 0.91742(8) 0.33960(3) 0.49949(12) 0.0222(2) Uani 1 1 d . . . . .
C17 C 0.94417(8) 0.30975(3) 0.57809(12) 0.0226(2) Uani 1 1 d . . . . .
C20 C 0.82030(8) 0.30409(3) 0.31141(12) 0.0215(2) Uani 1 1 d . . . . .
C21 C 0.73787(8) 0.30086(3) 0.20203(12) 0.0232(2) Uani 1 1 d . . . . .
H21 H 0.715467 0.319986 0.148870 0.028 Uiso 1 1 calc R . . . .
C31 C 0.33091(8) 0.28259(3) 0.27417(12) 0.0254(2) Uani 1 1 d . . . . .
C38 C 0.98005(8) 0.31209(3) 0.72391(12) 0.0268(2) Uani 1 1 d . . . . .
H38 H 0.996439 0.292432 0.776700 0.032 Uiso 1 1 calc R . . . .
N55 N 0.50724(10) 0.35840(3) 0.83682(15) 0.0465(3) Uani 1 1 d . . . . .
C43 C 0.70725(9) 0.44682(3) 0.92423(12) 0.0266(2) Uani 1 1 d . . . . .
C8 C 0.52455(9) 0.44729(3) 0.72923(13) 0.0263(2) Uani 1 1 d . . . . .
C26 C 0.36607(8) 0.30952(3) 0.19667(12) 0.0253(2) Uani 1 1 d . . . . .
C1 C 0.24833(8) 0.32143(3) 0.41518(13) 0.0275(2) Uani 1 1 d . . . . .
C22 C 0.68763(8) 0.27008(3) 0.16911(12) 0.0245(2) Uani 1 1 d . . . . .
C15 C 0.93109(8) 0.37068(3) 0.56948(12) 0.0242(2) Uani 1 1 d . . . . .
H15 H 0.914735 0.390469 0.517590 0.029 Uiso 1 1 calc R . . . .
C39 C 0.80253(9) 0.24421(3) 0.36126(13) 0.0254(2) Uani 1 1 d . . . . .
H39 H 0.823430 0.225058 0.415168 0.030 Uiso 1 1 calc R . . . .
C25 C 0.44919(8) 0.30378(3) 0.12461(12) 0.0255(2) Uani 1 1 d . . . . .
H25 H 0.473478 0.321610 0.074582 0.031 Uiso 1 1 calc R . . . .
C24 C 0.49724(8) 0.27231(3) 0.12473(12) 0.0261(2) Uani 1 1 d . . . . .
C14 C 0.96838(8) 0.37325(3) 0.71444(12) 0.0263(2) Uani 1 1 d . . . . .
C4 C 0.24732(9) 0.38697(3) 0.53362(14) 0.0316(3) Uani 1 1 d . . . . .
C52 C 0.88216(8) 0.33678(3) 0.33937(12) 0.0233(2) Uani 1 1 d . . . . .
C10 C 0.71369(9) 0.44428(3) 0.77751(12) 0.0256(2) Uani 1 1 d . . . . .
C45 C 0.52338(9) 0.45016(3) 0.87721(13) 0.0279(2) Uani 1 1 d . . . . .
C12 C 0.88726(9) 0.42167(3) 0.83494(13) 0.0273(2) Uani 1 1 d . . . . .
C40 C 0.72277(9) 0.24183(3) 0.24944(13) 0.0267(2) Uani 1 1 d . . . . .
H40 H 0.691988 0.220867 0.227543 0.032 Uiso 1 1 calc R . . . .
C29 C 0.45834(9) 0.24580(3) 0.19737(13) 0.0291(3) Uani 1 1 d . . . . .
H29 H 0.487545 0.224332 0.195658 0.035 Uiso 1 1 calc R . . . .
C7 C 0.43496(9) 0.43793(3) 0.64279(13) 0.0286(2) Uani 1 1 d . . . . .
H7 H 0.436025 0.435396 0.545458 0.034 Uiso 1 1 calc R . . . .
C23 C 0.59358(9) 0.26803(3) 0.05642(13) 0.0278(2) Uani 1 1 d . . . . .
H23A H 0.591998 0.246227 0.008516 0.033 Uiso 1 1 calc R . . . .
H23B H 0.596589 0.285680 -0.014219 0.033 Uiso 1 1 calc R . . . .
C51 C 0.97159(9) 0.24785(3) 0.58363(13) 0.0277(2) Uani 1 1 d . . . . .
H51A H 0.923117 0.240611 0.643791 0.042 Uiso 1 1 calc GR . . . .
H51B H 1.036211 0.252613 0.641118 0.042 Uiso 1 1 calc GR . . . .
H51C H 0.980413 0.230203 0.516633 0.042 Uiso 1 1 calc GR . . . .
C41 C 0.87908(9) 0.42447(3) 0.97836(13) 0.0295(3) Uani 1 1 d . . . . .
H41 H 0.933913 0.417857 1.045946 0.035 Uiso 1 1 calc R . . . .
C11 C 0.80341(9) 0.43189(3) 0.73646(12) 0.0273(2) Uani 1 1 d . . . . .
H11 H 0.807946 0.430314 0.639678 0.033 Uiso 1 1 calc R . . . .
C30 C 0.37665(9) 0.25076(3) 0.27247(13) 0.0285(3) Uani 1 1 d . . . . .
H30 H 0.352449 0.232775 0.321731 0.034 Uiso 1 1 calc R . . . .
C9 C 0.62307(9) 0.45687(3) 0.67128(12) 0.0272(2) Uani 1 1 d . . . . .
C54 C 0.97869(9) 0.33410(3) 0.26427(13) 0.0307(3) Uani 1 1 d . . . . .
H54A H 1.020864 0.353815 0.286313 0.046 Uiso 1 1 calc GR . . . .
H54B H 0.958180 0.332697 0.162986 0.046 Uiso 1 1 calc GR . . . .
H54C H 1.016801 0.314129 0.297006 0.046 Uiso 1 1 calc GR . . . .
C37 C 0.99146(9) 0.34348(3) 0.79069(12) 0.0287(3) Uani 1 1 d . . . . .
H37 H 1.014938 0.344594 0.888022 0.034 Uiso 1 1 calc R . . . .
C28 C 0.28097(8) 0.34939(3) 0.34069(13) 0.0274(2) Uani 1 1 d . . . . .
C27 C 0.30860(9) 0.34315(3) 0.19176(13) 0.0294(3) Uani 1 1 d . . . . .
C42 C 0.79065(10) 0.43696(3) 1.02346(13) 0.0293(3) Uani 1 1 d . . . . .
H42 H 0.787101 0.438754 1.120459 0.035 Uiso 1 1 calc R . . . .
C2 C 0.21574(9) 0.32671(4) 0.54740(13) 0.0316(3) Uani 1 1 d . . . . .
H2 H 0.194655 0.308343 0.597514 0.038 Uiso 1 1 calc R . . . .
C13 C 0.98303(9) 0.40784(3) 0.78431(14) 0.0310(3) Uani 1 1 d . . . . .
H13A H 1.005173 0.423711 0.716733 0.037 Uiso 1 1 calc R . . . .
H13B H 1.037198 0.406330 0.865222 0.037 Uiso 1 1 calc R . . . .
C6 C 0.34279(9) 0.43211(3) 0.69604(14) 0.0315(3) Uani 1 1 d . . . . .
C53 C 0.82087(10) 0.36809(3) 0.28060(14) 0.0325(3) Uani 1 1 d . . . . .
H53A H 0.761112 0.370368 0.326809 0.049 Uiso 1 1 calc GR . . . .
H53B H 0.800312 0.365506 0.179740 0.049 Uiso 1 1 calc GR . . . .
H53C H 0.862835 0.387992 0.298452 0.049 Uiso 1 1 calc GR . . . .
C3 C 0.21459(9) 0.35905(4) 0.60429(14) 0.0334(3) Uani 1 1 d . . . . .
H3 H 0.191461 0.362145 0.691511 0.040 Uiso 1 1 calc R . . . .
C33 C 0.28056(9) 0.38138(3) 0.40258(14) 0.0303(3) Uani 1 1 d . . . . .
H33 H 0.303421 0.399807 0.354561 0.036 Uiso 1 1 calc R . . . .
C36 C 0.20392(9) 0.26067(4) 0.41836(14) 0.0336(3) Uani 1 1 d . . . . .
H36A H 0.193708 0.242184 0.351781 0.050 Uiso 1 1 calc GR . . . .
H36B H 0.139050 0.267553 0.443553 0.050 Uiso 1 1 calc GR . . . .
H36C H 0.248349 0.253520 0.502520 0.050 Uiso 1 1 calc GR . . . .
C46 C 0.43218(10) 0.44433(3) 0.93167(14) 0.0344(3) Uani 1 1 d . . . . .
H46 H 0.430854 0.446238 1.029187 0.041 Uiso 1 1 calc R . . . .
C34 C 0.36974(11) 0.37252(4) 0.14044(15) 0.0376(3) Uani 1 1 d . . . . .
H34A H 0.432109 0.375608 0.205426 0.056 Uiso 1 1 calc GR . . . .
H34B H 0.329670 0.392945 0.136526 0.056 Uiso 1 1 calc GR . . . .
H34C H 0.385827 0.367449 0.047145 0.056 Uiso 1 1 calc GR . . . .
C57 C 0.58745(10) 0.34426(3) 0.63156(14) 0.0342(3) Uani 1 1 d . . . . .
C5 C 0.24643(10) 0.42240(4) 0.59617(15) 0.0368(3) Uani 1 1 d . . . . .
H5A H 0.188289 0.424252 0.647708 0.044 Uiso 1 1 calc R . . . .
H5B H 0.236224 0.438641 0.518429 0.044 Uiso 1 1 calc R . . . .
C50 C 0.62508(10) 0.44263(4) 0.52133(13) 0.0347(3) Uani 1 1 d . . . . .
H50A H 0.621198 0.418306 0.523920 0.052 Uiso 1 1 calc GR . . . .
H50B H 0.687639 0.449314 0.488457 0.052 Uiso 1 1 calc GR . . . .
H50C H 0.567663 0.451361 0.457619 0.052 Uiso 1 1 calc GR . . . .
C59 C 0.68899(11) 0.35917(4) 0.85245(16) 0.0405(3) Uani 1 1 d . . . . .
H59 H 0.752524 0.362675 0.907538 0.049 Uiso 1 1 calc R . . . .
C49 C 0.62906(11) 0.49595(3) 0.66523(16) 0.0378(3) Uani 1 1 d . . . . .
H49A H 0.571270 0.504511 0.601749 0.057 Uiso 1 1 calc GR . . . .
H49B H 0.691293 0.502547 0.631233 0.057 Uiso 1 1 calc GR . . . .
H49C H 0.628357 0.505120 0.758934 0.057 Uiso 1 1 calc GR . . . .
C47 C 0.34347(10) 0.43571(4) 0.84118(15) 0.0359(3) Uani 1 1 d . . . . .
H47 H 0.283072 0.432279 0.879079 0.043 Uiso 1 1 calc R . . . .
N62 N 0.94436(14) 0.45176(4) 1.40934(17) 0.0621(4) Uani 1 1 d . . . . .
C35 C 0.20810(10) 0.33936(4) 0.08571(14) 0.0392(3) Uani 1 1 d . . . . .
H35A H 0.224283 0.335703 -0.008637 0.059 Uiso 1 1 calc GR . . . .
H35B H 0.167927 0.359661 0.086817 0.059 Uiso 1 1 calc GR . . . .
H35C H 0.169781 0.320356 0.113183 0.059 Uiso 1 1 calc GR . . . .
C48 C 0.61255(12) 0.46452(4) 1.11677(14) 0.0396(3) Uani 1 1 d . . . . .
H48A H 0.607651 0.443173 1.164214 0.059 Uiso 1 1 calc GR . . . .
H48B H 0.554135 0.478286 1.127844 0.059 Uiso 1 1 calc GR . . . .
H48C H 0.674093 0.475999 1.157860 0.059 Uiso 1 1 calc GR . . . .
C56 C 0.50243(11) 0.34912(4) 0.69982(16) 0.0395(3) Uani 1 1 d . . . . .
H56 H 0.437935 0.345721 0.647235 0.047 Uiso 1 1 calc R . . . .
C58 C 0.68222(10) 0.34951(3) 0.71225(16) 0.0368(3) Uani 1 1 d . . . . .
H58 H 0.741593 0.346493 0.671466 0.044 Uiso 1 1 calc R . . . .
C60 C 0.60030(12) 0.36354(4) 0.90960(15) 0.0414(3) Uani 1 1 d . . . . .
H60 H 0.605313 0.370462 1.004185 0.050 Uiso 1 1 calc R . . . .
C64 C 1.05335(12) 0.46659(4) 1.23565(17) 0.0487(4) Uani 1 1 d . . . . .
C63 C 1.02143(14) 0.44520(4) 1.33635(19) 0.0543(4) Uani 1 1 d . . . . .
H63 H 1.056200 0.424758 1.354523 0.065 Uiso 1 1 calc R . . . .
C65 C 1.00065(15) 0.49674(4) 1.21026(19) 0.0548(4) Uani 1 1 d . . . . .
H65 H 1.019059 0.512128 1.144012 0.066 Uiso 1 1 calc R . . . .
C67 C 0.89622(16) 0.48090(5) 1.3828(2) 0.0620(5) Uani 1 1 d . . . . .
H67 H 0.843076 0.486203 1.433604 0.074 Uiso 1 1 calc R . . . .
C61 C 0.57475(16) 0.33366(5) 0.47753(18) 0.0589(4) Uani 1 1 d . . . . .
H61A H 0.516526 0.318873 0.457412 0.088 Uiso 1 1 calc GR . . . .
H61B H 0.635272 0.321923 0.459069 0.088 Uiso 1 1 calc GR . . . .
H61C H 0.564344 0.353408 0.417800 0.088 Uiso 1 1 calc GR . . . .
C66 C 0.92062(16) 0.50387(4) 1.2837(2) 0.0619(5) Uani 1 1 d . . . . .
H66 H 0.883572 0.523913 1.266698 0.074 Uiso 1 1 calc R . . . .
C68 C 1.13875(15) 0.45688(7) 1.1549(3) 0.0770(6) Uani 1 1 d . . . . .
H68A H 1.186577 0.442550 1.213516 0.116 Uiso 1 1 calc GR . . . .
H68B H 1.173220 0.476988 1.129909 0.116 Uiso 1 1 calc GR . . . .
H68C H 1.111087 0.444884 1.069762 0.116 Uiso 1 1 calc GR . . . .


_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
N18 C19 1.4102(14) . ?
N18 C17 1.4054(15) . ?
N18 C51 1.4546(14) . ?
N32 C31 1.4127(15) . ?
N32 C1 1.4042(17) . ?
N32 C36 1.4518(15) . ?
N44 C43 1.4091(16) . ?
N44 C45 1.4098(16) . ?
N44 C48 1.4525(16) . ?
C19 C20 1.4078(15) . ?
C19 C39 1.3965(16) . ?
C16 C17 1.4088(16) . ?
C16 C15 1.3910(16) . ?
C16 C52 1.5247(15) . ?
C17 C38 1.3967(16) . ?
C20 C21 1.3934(16) . ?
C20 C52 1.5259(15) . ?
C21 C22 1.3947(16) . ?
C31 C26 1.4068(16) . ?
C31 C30 1.3923(18) . ?
C38 C37 1.3869(18) . ?
N55 C56 1.341(2) . ?
N55 C60 1.332(2) . ?
C43 C10 1.4091(16) . ?
C43 C42 1.3931(17) . ?
C8 C45 1.4094(17) . ?
C8 C7 1.3850(18) . ?
C8 C9 1.5295(16) . ?
C26 C25 1.3918(16) . ?
C26 C27 1.5233(17) . ?
C1 C28 1.4090(17) . ?
C1 C2 1.3986(17) . ?
C22 C40 1.3886(17) . ?
C22 C23 1.5154(16) . ?
C15 C14 1.3934(16) . ?
C39 C40 1.3823(17) . ?
C25 C24 1.3918(17) . ?
C24 C29 1.3896(17) . ?
C24 C23 1.5170(16) . ?
C14 C37 1.3873(18) . ?
C14 C13 1.5148(17) . ?
C4 C3 1.3887(19) . ?
C4 C33 1.3937(18) . ?
C4 C5 1.5169(19) . ?
C52 C54 1.5498(16) . ?
C52 C53 1.5336(16) . ?
C10 C11 1.3868(17) . ?
C10 C9 1.5277(16) . ?
C45 C46 1.3950(18) . ?
C12 C41 1.3836(17) . ?
C12 C11 1.3972(17) . ?
C12 C13 1.5161(17) . ?
C29 C30 1.3889(18) . ?
C7 C6 1.4011(17) . ?
C41 C42 1.3891(18) . ?
C9 C50 1.5316(17) . ?
C9 C49 1.5428(18) . ?
C28 C27 1.5284(16) . ?
C28 C33 1.3901(18) . ?
C27 C34 1.5293(18) . ?
C27 C35 1.5484(18) . ?
C2 C3 1.384(2) . ?
C6 C5 1.5177(19) . ?
C6 C47 1.3816(19) . ?
C46 C47 1.387(2) . ?
C57 C56 1.3870(19) . ?
C57 C58 1.3813(19) . ?
C57 C61 1.504(2) . ?
C59 C58 1.372(2) . ?
C59 C60 1.369(2) . ?
N62 C63 1.335(3) . ?
N62 C67 1.318(3) . ?
C64 C63 1.384(3) . ?
C64 C65 1.379(2) . ?
C64 C68 1.500(3) . ?
C65 C66 1.375(3) . ?
C67 C66 1.375(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C19 N18 C51 118.38(10) . . ?
C17 N18 C19 116.91(9) . . ?
C17 N18 C51 118.95(9) . . ?
C31 N32 C36 118.88(11) . . ?
C1 N32 C31 116.48(9) . . ?
C1 N32 C36 119.29(10) . . ?
C43 N44 C45 116.96(10) . . ?
C43 N44 C48 118.39(11) . . ?
C45 N44 C48 118.86(11) . . ?
C20 C19 N18 118.78(10) . . ?
C39 C19 N18 121.65(10) . . ?
C39 C19 C20 119.57(10) . . ?
C17 C16 C52 118.78(10) . . ?
C15 C16 C17 118.50(10) . . ?
C15 C16 C52 122.56(10) . . ?
N18 C17 C16 118.73(10) . . ?
C38 C17 N18 121.91(10) . . ?
C38 C17 C16 119.36(11) . . ?
C19 C20 C52 118.56(10) . . ?
C21 C20 C19 118.29(10) . . ?
C21 C20 C52 123.02(10) . . ?
C20 C21 C22 122.61(11) . . ?
C26 C31 N32 118.30(11) . . ?
C30 C31 N32 121.93(11) . . ?
C30 C31 C26 119.76(11) . . ?
C37 C38 C17 120.58(11) . . ?
C60 N55 C56 116.88(12) . . ?
C10 C43 N44 118.68(11) . . ?
C42 C43 N44 121.91(11) . . ?
C42 C43 C10 119.39(11) . . ?
C45 C8 C9 118.12(11) . . ?
C7 C8 C45 118.50(11) . . ?
C7 C8 C9 123.26(10) . . ?
C31 C26 C27 118.10(10) . . ?
C25 C26 C31 118.50(11) . . ?
C25 C26 C27 123.36(10) . . ?
N32 C1 C28 118.45(11) . . ?
C2 C1 N32 122.27(11) . . ?
C2 C1 C28 119.28(12) . . ?
C21 C22 C23 121.11(11) . . ?
C40 C22 C21 117.67(11) . . ?
C40 C22 C23 121.10(11) . . ?
C16 C15 C14 122.44(11) . . ?
C40 C39 C19 120.41(11) . . ?
C24 C25 C26 122.35(11) . . ?
C25 C24 C23 120.54(11) . . ?
C29 C24 C25 117.95(11) . . ?
C29 C24 C23 121.37(11) . . ?
C15 C14 C13 120.02(11) . . ?
C37 C14 C15 118.10(11) . . ?
C37 C14 C13 121.87(11) . . ?
C3 C4 C33 117.72(12) . . ?
C3 C4 C5 121.27(12) . . ?
C33 C4 C5 121.01(12) . . ?
C16 C52 C20 108.16(9) . . ?
C16 C52 C54 108.12(9) . . ?
C16 C52 C53 111.73(9) . . ?
C20 C52 C54 108.46(9) . . ?
C20 C52 C53 112.06(9) . . ?
C53 C52 C54 108.19(10) . . ?
C43 C10 C9 118.23(10) . . ?
C11 C10 C43 118.62(11) . . ?
C11 C10 C9 123.09(10) . . ?
C8 C45 N44 118.67(11) . . ?
C46 C45 N44 121.94(11) . . ?
C46 C45 C8 119.39(12) . . ?
C41 C12 C11 117.74(11) . . ?
C41 C12 C13 121.87(11) . . ?
C11 C12 C13 120.39(11) . . ?
C39 C40 C22 121.41(11) . . ?
C30 C29 C24 121.22(12) . . ?
C8 C7 C6 122.66(11) . . ?
C22 C23 C24 110.05(9) . . ?
C12 C41 C42 121.35(11) . . ?
C10 C11 C12 122.52(11) . . ?
C29 C30 C31 120.15(11) . . ?
C8 C9 C50 111.96(10) . . ?
C8 C9 C49 108.07(10) . . ?
C10 C9 C8 107.84(9) . . ?
C10 C9 C50 111.99(10) . . ?
C10 C9 C49 107.99(10) . . ?
C50 C9 C49 108.83(10) . . ?
C38 C37 C14 120.97(11) . . ?
C1 C28 C27 117.96(11) . . ?
C33 C28 C1 118.47(11) . . ?
C33 C28 C27 123.46(11) . . ?
C26 C27 C28 107.23(10) . . ?
C26 C27 C34 112.61(10) . . ?
C26 C27 C35 108.07(11) . . ?
C28 C27 C34 112.35(11) . . ?
C28 C27 C35 108.54(10) . . ?
C34 C27 C35 107.89(11) . . ?
C41 C42 C43 120.38(11) . . ?
C3 C2 C1 120.56(12) . . ?
C14 C13 C12 113.76(10) . . ?
C7 C6 C5 120.48(11) . . ?
C47 C6 C7 117.54(12) . . ?
C47 C6 C5 121.97(12) . . ?
C2 C3 C4 121.25(12) . . ?
C28 C33 C4 122.71(12) . . ?
C47 C46 C45 120.37(12) . . ?
C56 C57 C61 120.56(14) . . ?
C58 C57 C56 116.62(13) . . ?
C58 C57 C61 122.82(14) . . ?
C4 C5 C6 114.95(10) . . ?
C60 C59 C58 118.66(13) . . ?
C6 C47 C46 121.50(12) . . ?
C67 N62 C63 116.83(16) . . ?
N55 C56 C57 124.21(13) . . ?
C59 C58 C57 120.19(13) . . ?
N55 C60 C59 123.43(13) . . ?
C63 C64 C68 121.54(18) . . ?
C65 C64 C63 116.63(17) . . ?
C65 C64 C68 121.81(18) . . ?
N62 C63 C64 124.80(17) . . ?
C66 C65 C64 119.43(17) . . ?
N62 C67 C66 123.28(19) . . ?
C65 C66 C67 119.01(18) . . ?

_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 1.682
_oxdiff_exptl_absorpt_empirical_full_min 0.528
####################################################################### 
# 
# 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_tx6066
_database_code_depnum_ccdc_archive 'CCDC 2107534'
loop_
_audit_author_name
_audit_author_address
'Zhou Heye'
;ICCAS
China
;
_audit_update_record             
;
2021-09-04 deposited with the CCDC.	2022-03-08 downloaded from the CCDC.
;
_audit_creation_date             2021-07-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H51 N3, 2(C6 H7 N)'
_chemical_formula_sum            'C66 H65 N2'
_chemical_formula_weight         886.20
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHN
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                   9.6062(2)
_cell_length_b                   14.1110(3)
_cell_length_c                   20.1126(3)
_cell_angle_alpha                102.6520(10)
_cell_angle_beta                 103.668(2)
_cell_angle_gamma                104.100(2)
_cell_volume                     2456.15(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    15818
_cell_measurement_temperature    169.99(11)
_cell_measurement_theta_max      74.8720
_cell_measurement_theta_min      3.3570
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.515
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear intense colourless'
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             950
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1296
_diffrn_reflns_av_unetI/netI     0.0919
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            30441
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.249
_diffrn_reflns_theta_min         2.365
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -54.00  21.00   0.50    0.08    --  -47.57 100.00  25.00  150
  2  ω     -4.00  82.00   0.50    0.08    --   47.57-100.00 -79.00  172
  3  ω   -146.00-120.00   0.50    0.33    --  -99.00-100.00 -79.00   52
  4  ω   -106.00 -54.00   0.50    0.33    --  -99.00 100.00  25.00  104
  5  ω     59.00  88.00   0.50    0.33    --  103.25-100.00 -79.00   58
  6  ω     93.00 158.00   0.50    0.33    --  103.25 100.00  25.00  130
  7  ω   -118.00 -78.00   0.50    0.08    --  -47.57-125.00  60.00   80
  8  ω    -13.00  13.00   0.50    0.08    --  -47.57  19.00 -60.00   52
  9  ω    -27.00  27.00   0.50    0.08    --   47.57 -19.00  30.00  108
 10  ω    -11.00  45.00   0.50    0.08    --   47.57 -38.00 -90.00  112
 11  ω    -13.00  30.00   0.50    0.08    --   47.57 -19.00  90.00   86
 12  ω    -22.00  47.00   0.50    0.08    --   47.57 -38.00 -30.00  138
 13  ω    -92.00 -30.00   0.50    0.33    --  -99.00  77.00 -60.00  124
 14  ω   -168.00-130.00   0.50    0.33    --  -99.00 -62.00 126.44   76
 15  ω   -167.00 -90.00   0.50    0.33    --  -99.00 -59.00 -29.58  154
 16  ω   -116.00 -82.00   0.50    0.33    --  -99.00 -62.00 126.44   68
 17  ω   -112.00 -77.00   0.50    0.33    --  -99.00 -77.00-120.00   70
 18  ω   -125.00 -73.00   0.50    0.33    --  -99.00 143.00-136.19  104
 19  ω    -55.00 -27.00   0.50    0.33    --  -99.00  61.00 -30.00   56
 20  ω   -166.00 -83.00   0.50    0.33    --  -99.00 -76.00-109.75  166
 21  ω    -67.00 -32.00   0.50    0.33    --  -99.00 143.00-136.19   70
 22  ω   -167.00 -81.00   0.50    0.33    --  -99.00 -66.00   1.74  172
 23  ω   -112.00 -28.00   0.50    0.33    --  -99.00 125.00 -60.00  168
 24  ω     51.00  77.00   0.50    0.33    --  103.25 -94.00-180.00   52
 25  ω     31.00  74.00   0.50    0.33    --  103.25 -61.00   0.00   86
 26  ω     40.00 110.00   0.50    0.33    --  103.25-125.00 150.00  140
 27  ω     83.00 159.00   0.50    0.33    --  103.25  77.00 150.00  152
 28  ω     42.00  89.00   0.50    0.33    --  103.25 -94.00 150.00   94
 29  ω     38.00  65.00   0.50    0.33    --  103.25 -61.00  60.00   54
 30  ω     78.00 111.00   0.50    0.33    --  103.25-125.00-150.00   66
 31  ω     34.00  59.00   0.50    0.33    --  103.25-125.00-150.00   50
 32  ω     31.00 111.00   0.50    0.33    --  103.25-125.00-120.00  160
 33  ω     36.00  64.00   0.50    0.33    --  103.25 -61.00  30.00   56
 34  ω     32.00 111.00   0.50    0.33    --  103.25-125.00 120.00  158
 35  ω     71.00 106.00   0.50    0.33    --  103.25 -94.00 -30.00   70
 36  ω     80.00 105.00   0.50    0.33    --  103.25 -94.00  30.00   50
 37  ω     40.00  66.00   0.50    0.33    --  103.25 -61.00 150.00   52
;
_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      -0.1016877000
_diffrn_orient_matrix_UB_12      -0.0829874000
_diffrn_orient_matrix_UB_13      -0.0698699000
_diffrn_orient_matrix_UB_21      0.0220294000
_diffrn_orient_matrix_UB_22      -0.0835228000
_diffrn_orient_matrix_UB_23      0.0357940000
_diffrn_orient_matrix_UB_31      -0.1390783000
_diffrn_orient_matrix_UB_32      0.0016313000
_diffrn_orient_matrix_UB_33      0.0252342000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8121
_reflns_number_total             9645
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.280
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     624
_refine_ls_number_reflns         9645
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1147
_refine_ls_R_factor_gt           0.0883
_refine_ls_restrained_S_all      1.062
_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)+(0.0815P)²+1.4326P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1666
_refine_ls_wR_factor_ref         0.1757
_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:
 C6(H6A,H6B), C22(H22A,H22B), C14(H14A,H14B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C24(H24), C35(H35), C51(H51), C20(H20), C29(H29), C12(H12), C46(H46),
 C52(H52), C41(H41), C27(H27), C16(H16), C40(H40), C8(H8), C28(H28), C36(H36),
 C26(H26), C45(H45), C57(H57), C64(H64), C59(H59), C66(H66), C56(H56), C60(H60),
  C63(H63), C67(H67)
2.c Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C32(H32A,H32B,H32C), C54(H54A,H54B,H54C), C34(H34A,H34B,
 H34C), C49(H49A,H49B,H49C), C42(H42A,H42B,H42C), C44(H44A,H44B,H44C), C53(H53A,
 H53B,H53C), C43(H43A,H43B,H43C), C61(H61A,H61B,H61C), C68(H68A,H68B,H68C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
N48 N 0.66136(18) 0.65430(13) 0.46094(8) 0.0313(4) Uani 1 1 d . . . . .
N31 N 0.45589(17) 0.99017(13) 0.86555(9) 0.0289(3) Uani 1 1 d . . . . .
N38 N 0.75634(19) 0.38249(12) 0.83775(9) 0.0303(4) Uani 1 1 d . . . . .
C2 C 0.7584(2) 1.00111(15) 0.87664(10) 0.0263(4) Uani 1 1 d . . . . .
C25 C 0.5055(2) 1.00547(14) 0.80717(10) 0.0273(4) Uani 1 1 d . . . . .
C50 C 0.7518(2) 0.60601(15) 0.49844(10) 0.0281(4) Uani 1 1 d . . . . .
C1 C 0.6527(2) 1.00539(14) 0.80813(10) 0.0256(4) Uani 1 1 d . . . . .
C4 C 0.7236(2) 0.86696(15) 0.94426(10) 0.0279(4) Uani 1 1 d . . . . .
H4 H 0.820554 0.865138 0.946238 0.033 Uiso 1 1 calc R . . . .
C15 C 0.9309(2) 0.51277(15) 0.57684(10) 0.0296(4) Uani 1 1 d . . . . .
C3 C 0.6651(2) 0.92864(14) 0.90781(9) 0.0255(4) Uani 1 1 d . . . . .
C37 C 0.7428(2) 0.46964(15) 0.88170(10) 0.0276(4) Uani 1 1 d . . . . .
C19 C 0.7897(2) 0.81521(15) 0.55490(10) 0.0293(4) Uani 1 1 d . . . . .
C11 C 0.9418(2) 0.49065(15) 0.80047(10) 0.0276(4) Uani 1 1 d . . . . .
C24 C 0.6984(2) 1.01658(14) 0.74892(10) 0.0280(4) Uani 1 1 d . . . . .
H24 H 0.794354 1.014456 0.748757 0.034 Uiso 1 1 calc R . . . .
C9 C 0.8583(2) 0.56345(15) 0.90091(10) 0.0273(4) Uani 1 1 d . . . . .
C7 C 0.7224(2) 0.64789(16) 0.97037(10) 0.0297(4) Uani 1 1 d . . . . .
C47 C 0.6590(2) 0.74949(16) 0.49978(10) 0.0294(4) Uani 1 1 d . . . . .
C13 C 0.9607(2) 0.43768(15) 0.67975(10) 0.0295(4) Uani 1 1 d . . . . .
N55 N 0.0703(2) 0.12056(16) 0.72438(12) 0.0501(5) Uani 1 1 d . . . . .
C35 C 0.6083(2) 0.55503(16) 0.94951(11) 0.0324(4) Uani 1 1 d . . . . .
H35 H 0.523558 0.551827 0.964763 0.039 Uiso 1 1 calc R . . . .
C5 C 0.6427(2) 0.80779(15) 0.97793(10) 0.0293(4) Uani 1 1 d . . . . .
C51 C 0.7131(2) 0.49989(16) 0.48196(10) 0.0325(4) Uani 1 1 d . . . . .
H51 H 0.626343 0.459322 0.444925 0.039 Uiso 1 1 calc R . . . .
C20 C 0.7857(2) 0.90818(16) 0.59359(10) 0.0306(4) Uani 1 1 d . . . . .
H20 H 0.871918 0.951273 0.629973 0.037 Uiso 1 1 calc R . . . .
C29 C 0.4356(2) 0.87075(16) 0.93728(11) 0.0318(4) Uani 1 1 d . . . . .
H29 H 0.338100 0.871519 0.935152 0.038 Uiso 1 1 calc R . . . .
C30 C 0.5175(2) 0.92990(14) 0.90371(10) 0.0271(4) Uani 1 1 d . . . . .
C12 C 1.0033(2) 0.50902(15) 0.74669(10) 0.0288(4) Uani 1 1 d . . . . .
H12 H 1.075750 0.571489 0.755822 0.035 Uiso 1 1 calc R . . . .
C46 C 0.5300(2) 0.78036(17) 0.48629(10) 0.0336(4) Uani 1 1 d . . . . .
H46 H 0.442967 0.737592 0.450225 0.040 Uiso 1 1 calc R . . . .
C52 C 0.8025(2) 0.45430(16) 0.52012(10) 0.0331(4) Uani 1 1 d . . . . .
H52 H 0.776268 0.383388 0.507608 0.040 Uiso 1 1 calc R . . . .
C39 C 0.8275(2) 0.39742(15) 0.78522(10) 0.0279(4) Uani 1 1 d . . . . .
C41 C 0.8549(2) 0.34380(16) 0.66775(10) 0.0320(4) Uani 1 1 d . . . . .
H41 H 0.829178 0.293284 0.624575 0.038 Uiso 1 1 calc R . . . .
C27 C 0.4633(2) 1.03400(16) 0.69094(11) 0.0339(4) Uani 1 1 d . . . . .
H27 H 0.400495 1.045105 0.652518 0.041 Uiso 1 1 calc R . . . .
C16 C 0.9698(2) 0.61857(15) 0.59249(10) 0.0294(4) Uani 1 1 d . . . . .
H16 H 1.056144 0.658555 0.629984 0.035 Uiso 1 1 calc R . . . .
C10 C 0.9971(2) 0.56290(16) 0.87663(10) 0.0316(4) Uani 1 1 d . . . . .
C6 C 0.7125(2) 0.74317(17) 1.01807(10) 0.0333(4) Uani 1 1 d . . . . .
H6A H 0.813225 0.784461 1.048661 0.040 Uiso 1 1 calc R . . . .
H6B H 0.653504 0.723486 1.048682 0.040 Uiso 1 1 calc R . . . .
C18 C 0.9323(2) 0.78277(16) 0.56741(11) 0.0326(4) Uani 1 1 d . . . . .
C40 C 0.7867(2) 0.32423(15) 0.71927(11) 0.0318(4) Uani 1 1 d . . . . .
H40 H 0.713520 0.261889 0.709577 0.038 Uiso 1 1 calc R . . . .
C8 C 0.8453(2) 0.64970(15) 0.94466(10) 0.0292(4) Uani 1 1 d . . . . .
H8 H 0.921926 0.711316 0.957357 0.035 Uiso 1 1 calc R . . . .
C33 C 0.8933(2) 0.96921(17) 0.86381(11) 0.0337(4) Uani 1 1 d . . . . .
H33A H 0.858223 0.901658 0.830930 0.050 Uiso 1 1 calc GR . . . .
H33B H 0.958024 0.969695 0.908371 0.050 Uiso 1 1 calc GR . . . .
H33C H 0.948385 1.016272 0.844086 0.050 Uiso 1 1 calc GR . . . .
C23 C 0.6054(2) 1.03091(15) 0.68969(10) 0.0312(4) Uani 1 1 d . . . . .
C28 C 0.4980(2) 0.81101(16) 0.97369(11) 0.0326(4) Uani 1 1 d . . . . .
H28 H 0.441574 0.772249 0.995755 0.039 Uiso 1 1 calc R . . . .
C36 C 0.6183(2) 0.46729(16) 0.90655(11) 0.0322(4) Uani 1 1 d . . . . .
H36 H 0.541091 0.406016 0.894073 0.039 Uiso 1 1 calc R . . . .
C58 C 0.2439(2) 0.32281(17) 0.74499(12) 0.0364(5) Uani 1 1 d . . . . .
C32 C 0.8164(2) 1.10847(16) 0.93088(11) 0.0336(4) Uani 1 1 d . . . . .
H32A H 0.873691 1.156079 0.912270 0.050 Uiso 1 1 calc GR . . . .
H32B H 0.879385 1.106933 0.975225 0.050 Uiso 1 1 calc GR . . . .
H32C H 0.732361 1.129307 0.938964 0.050 Uiso 1 1 calc GR . . . .
C21 C 0.6578(2) 0.93997(16) 0.58033(10) 0.0323(4) Uani 1 1 d . . . . .
C22 C 0.6588(3) 1.04099(17) 0.62566(11) 0.0361(5) Uani 1 1 d . . . . .
H22A H 0.594160 1.069200 0.596404 0.043 Uiso 1 1 calc R . . . .
H22B H 0.760358 1.088408 0.642328 0.043 Uiso 1 1 calc R . . . .
C26 C 0.4127(2) 1.02085(16) 0.74851(11) 0.0328(4) Uani 1 1 d . . . . .
H26 H 0.316130 1.022310 0.747930 0.039 Uiso 1 1 calc R . . . .
C45 C 0.5305(2) 0.87424(18) 0.52620(10) 0.0351(5) Uani 1 1 d . . . . .
H45 H 0.443522 0.893354 0.516376 0.042 Uiso 1 1 calc R . . . .
N62 N 0.3484(2) 0.73952(18) 0.72655(14) 0.0583(6) Uani 1 1 d . . . . .
C54 C 1.0413(3) 0.83989(18) 0.64269(14) 0.0467(6) Uani 1 1 d . . . . .
H54A H 1.070701 0.912017 0.648491 0.070 Uiso 1 1 calc GR . . . .
H54B H 1.128984 0.817588 0.649254 0.070 Uiso 1 1 calc GR . . . .
H54C H 0.992391 0.825891 0.677540 0.070 Uiso 1 1 calc GR . . . .
C65 C 0.6106(2) 0.68865(17) 0.72039(12) 0.0381(5) Uani 1 1 d . . . . .
C14 C 1.0248(2) 0.46365(16) 0.62168(11) 0.0325(4) Uani 1 1 d . . . . .
H14A H 1.029073 0.401746 0.590873 0.039 Uiso 1 1 calc R . . . .
H14B H 1.126928 0.510019 0.643524 0.039 Uiso 1 1 calc R . . . .
C34 C 0.3065(2) 0.99557(18) 0.86537(12) 0.0369(5) Uani 1 1 d . . . . .
H34A H 0.291867 1.054005 0.851201 0.055 Uiso 1 1 calc GR . . . .
H34B H 0.297468 1.001643 0.912530 0.055 Uiso 1 1 calc GR . . . .
H34C H 0.231680 0.934621 0.832268 0.055 Uiso 1 1 calc GR . . . .
C49 C 0.5282(2) 0.59029(18) 0.40141(11) 0.0372(5) Uani 1 1 d . . . . .
H49A H 0.553413 0.537474 0.372249 0.056 Uiso 1 1 calc GR . . . .
H49B H 0.493241 0.631367 0.373118 0.056 Uiso 1 1 calc GR . . . .
H49C H 0.450282 0.559875 0.419658 0.056 Uiso 1 1 calc GR . . . .
C17 C 0.8842(2) 0.66688(15) 0.55408(10) 0.0288(4) Uani 1 1 d . . . . .
C42 C 0.6492(3) 0.28294(16) 0.82597(13) 0.0394(5) Uani 1 1 d . . . . .
H42A H 0.631535 0.277829 0.870264 0.059 Uiso 1 1 calc GR . . . .
H42B H 0.689581 0.230102 0.808376 0.059 Uiso 1 1 calc GR . . . .
H42C H 0.555967 0.275311 0.791491 0.059 Uiso 1 1 calc GR . . . .
C57 C 0.1746(3) 0.29642(19) 0.79418(13) 0.0448(5) Uani 1 1 d . . . . .
H57 H 0.184735 0.345921 0.835603 0.054 Uiso 1 1 calc R . . . .
C64 C 0.5455(3) 0.67397(18) 0.77307(12) 0.0432(5) Uani 1 1 d . . . . .
H64 H 0.588073 0.646554 0.807778 0.052 Uiso 1 1 calc R . . . .
C44 C 1.0903(3) 0.67004(18) 0.88174(12) 0.0437(6) Uani 1 1 d . . . . .
H44A H 1.175880 0.666262 0.865681 0.066 Uiso 1 1 calc GR . . . .
H44B H 1.124328 0.712170 0.930533 0.066 Uiso 1 1 calc GR . . . .
H44C H 1.029502 0.699093 0.852216 0.066 Uiso 1 1 calc GR . . . .
C53 C 1.0121(3) 0.80811(19) 0.51238(14) 0.0450(5) Uani 1 1 d . . . . .
H53A H 0.945610 0.771758 0.464852 0.068 Uiso 1 1 calc GR . . . .
H53B H 1.101770 0.788058 0.519656 0.068 Uiso 1 1 calc GR . . . .
H53C H 1.038389 0.880268 0.518389 0.068 Uiso 1 1 calc GR . . . .
C59 C 0.2233(3) 0.2442(2) 0.68503(13) 0.0457(5) Uani 1 1 d . . . . .
H59 H 0.267406 0.257478 0.650180 0.055 Uiso 1 1 calc R . . . .
C66 C 0.5418(3) 0.73134(19) 0.67158(12) 0.0436(5) Uani 1 1 d . . . . .
H66 H 0.582316 0.744090 0.635563 0.052 Uiso 1 1 calc R . . . .
C56 C 0.0902(3) 0.1963(2) 0.78149(14) 0.0505(6) Uani 1 1 d . . . . .
H56 H 0.044266 0.180905 0.815322 0.061 Uiso 1 1 calc R . . . .
C43 C 1.0971(3) 0.5191(2) 0.92587(12) 0.0458(6) Uani 1 1 d . . . . .
H43A H 1.041835 0.450432 0.921735 0.069 Uiso 1 1 calc GR . . . .
H43B H 1.125680 0.560628 0.974581 0.069 Uiso 1 1 calc GR . . . .
H43C H 1.185961 0.519150 0.911832 0.069 Uiso 1 1 calc GR . . . .
C60 C 0.1374(3) 0.1460(2) 0.67699(14) 0.0512(6) Uani 1 1 d . . . . .
H60 H 0.125606 0.094719 0.636231 0.061 Uiso 1 1 calc R . . . .
C61 C 0.3352(3) 0.43058(19) 0.75584(14) 0.0472(6) Uani 1 1 d . . . . .
H61A H 0.331835 0.474114 0.799014 0.071 Uiso 1 1 calc GR . . . .
H61B H 0.294459 0.453012 0.715909 0.071 Uiso 1 1 calc GR . . . .
H61C H 0.437788 0.433676 0.759558 0.071 Uiso 1 1 calc GR . . . .
C63 C 0.4175(3) 0.7001(2) 0.77377(14) 0.0522(7) Uani 1 1 d . . . . .
H63 H 0.375923 0.689589 0.809897 0.063 Uiso 1 1 calc R . . . .
C67 C 0.4133(3) 0.7548(2) 0.67652(15) 0.0523(6) Uani 1 1 d . . . . .
H67 H 0.368959 0.783193 0.642876 0.063 Uiso 1 1 calc R . . . .
C68 C 0.7491(3) 0.6595(3) 0.71554(19) 0.0675(8) Uani 1 1 d . . . . .
H68A H 0.837153 0.717389 0.741268 0.101 Uiso 1 1 calc GR . . . .
H68B H 0.745202 0.638136 0.666239 0.101 Uiso 1 1 calc GR . . . .
H68C H 0.753319 0.604509 0.735996 0.101 Uiso 1 1 calc GR . . . .


_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
N48 C50 1.411(3) . ?
N48 C47 1.407(3) . ?
N48 C49 1.458(3) . ?
N31 C25 1.407(2) . ?
N31 C30 1.407(3) . ?
N31 C34 1.454(2) . ?
N38 C37 1.403(3) . ?
N38 C39 1.413(2) . ?
N38 C42 1.457(3) . ?
C2 C1 1.529(3) . ?
C2 C3 1.530(2) . ?
C2 C33 1.530(3) . ?
C2 C32 1.541(3) . ?
C25 C1 1.410(3) . ?
C25 C26 1.394(3) . ?
C50 C51 1.394(3) . ?
C50 C17 1.408(3) . ?
C1 C24 1.390(3) . ?
C4 C3 1.390(3) . ?
C4 C5 1.393(3) . ?
C15 C52 1.389(3) . ?
C15 C16 1.391(3) . ?
C15 C14 1.517(3) . ?
C3 C30 1.405(3) . ?
C37 C9 1.411(3) . ?
C37 C36 1.397(3) . ?
C19 C47 1.411(3) . ?
C19 C20 1.386(3) . ?
C19 C18 1.531(3) . ?
C11 C12 1.392(3) . ?
C11 C39 1.411(3) . ?
C11 C10 1.528(3) . ?
C24 C23 1.396(3) . ?
C9 C10 1.525(3) . ?
C9 C8 1.389(3) . ?
C7 C35 1.392(3) . ?
C7 C6 1.509(3) . ?
C7 C8 1.394(3) . ?
C47 C46 1.398(3) . ?
C13 C12 1.392(3) . ?
C13 C41 1.391(3) . ?
C13 C14 1.515(3) . ?
N55 C56 1.325(3) . ?
N55 C60 1.334(3) . ?
C35 C36 1.384(3) . ?
C5 C6 1.516(3) . ?
C5 C28 1.385(3) . ?
C51 C52 1.384(3) . ?
C20 C21 1.395(3) . ?
C29 C30 1.397(3) . ?
C29 C28 1.384(3) . ?
C46 C45 1.389(3) . ?
C39 C40 1.392(3) . ?
C41 C40 1.392(3) . ?
C27 C23 1.382(3) . ?
C27 C26 1.389(3) . ?
C16 C17 1.393(3) . ?
C10 C44 1.526(3) . ?
C10 C43 1.547(3) . ?
C18 C54 1.531(3) . ?
C18 C17 1.530(3) . ?
C18 C53 1.543(3) . ?
C23 C22 1.516(3) . ?
C58 C57 1.383(3) . ?
C58 C59 1.385(3) . ?
C58 C61 1.498(3) . ?
C21 C22 1.511(3) . ?
C21 C45 1.385(3) . ?
N62 C63 1.328(4) . ?
N62 C67 1.332(4) . ?
C65 C64 1.380(3) . ?
C65 C66 1.382(3) . ?
C65 C68 1.502(3) . ?
C57 C56 1.380(3) . ?
C64 C63 1.370(4) . ?
C59 C60 1.382(4) . ?
C66 C67 1.373(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C50 N48 C49 118.31(17) . . ?
C47 N48 C50 116.82(15) . . ?
C47 N48 C49 118.21(17) . . ?
C25 N31 C30 117.44(15) . . ?
C25 N31 C34 118.47(16) . . ?
C30 N31 C34 118.55(16) . . ?
C37 N38 C39 116.79(15) . . ?
C37 N38 C42 119.16(17) . . ?
C39 N38 C42 118.90(17) . . ?
C1 C2 C3 107.79(15) . . ?
C1 C2 C33 112.35(15) . . ?
C1 C2 C32 107.94(15) . . ?
C3 C2 C33 112.09(16) . . ?
C3 C2 C32 107.55(15) . . ?
C33 C2 C32 108.93(16) . . ?
N31 C25 C1 119.16(16) . . ?
C26 C25 N31 121.52(17) . . ?
C26 C25 C1 119.32(17) . . ?
C51 C50 N48 121.73(17) . . ?
C51 C50 C17 119.31(18) . . ?
C17 C50 N48 118.95(18) . . ?
C25 C1 C2 118.19(16) . . ?
C24 C1 C2 123.04(16) . . ?
C24 C1 C25 118.60(17) . . ?
C3 C4 C5 122.64(18) . . ?
C52 C15 C16 117.95(18) . . ?
C52 C15 C14 121.48(18) . . ?
C16 C15 C14 120.56(18) . . ?
C4 C3 C2 122.81(16) . . ?
C4 C3 C30 118.65(17) . . ?
C30 C3 C2 118.39(16) . . ?
N38 C37 C9 118.82(17) . . ?
C36 C37 N38 122.45(17) . . ?
C36 C37 C9 118.73(18) . . ?
C47 C19 C18 118.54(18) . . ?
C20 C19 C47 118.76(18) . . ?
C20 C19 C18 122.64(17) . . ?
C12 C11 C39 118.31(17) . . ?
C12 C11 C10 123.80(17) . . ?
C39 C11 C10 117.79(17) . . ?
C1 C24 C23 122.33(18) . . ?
C37 C9 C10 117.73(17) . . ?
C8 C9 C37 118.89(17) . . ?
C8 C9 C10 123.24(17) . . ?
C35 C7 C6 121.40(18) . . ?
C35 C7 C8 117.31(19) . . ?
C8 C7 C6 121.28(18) . . ?
N48 C47 C19 119.14(17) . . ?
C46 C47 N48 122.00(18) . . ?
C46 C47 C19 118.85(19) . . ?
C12 C13 C14 120.57(18) . . ?
C41 C13 C12 117.76(18) . . ?
C41 C13 C14 121.64(18) . . ?
C56 N55 C60 115.9(2) . . ?
C36 C35 C7 121.41(18) . . ?
C4 C5 C6 120.58(17) . . ?
C28 C5 C4 117.64(18) . . ?
C28 C5 C6 121.78(17) . . ?
C52 C51 C50 120.69(18) . . ?
C19 C20 C21 122.86(19) . . ?
C28 C29 C30 120.66(18) . . ?
C3 C30 N31 119.18(16) . . ?
C29 C30 N31 121.73(17) . . ?
C29 C30 C3 119.09(18) . . ?
C11 C12 C13 122.67(18) . . ?
C45 C46 C47 120.66(19) . . ?
C51 C52 C15 121.05(19) . . ?
C11 C39 N38 118.23(17) . . ?
C40 C39 N38 122.16(17) . . ?
C40 C39 C11 119.60(17) . . ?
C13 C41 C40 121.10(18) . . ?
C23 C27 C26 121.23(18) . . ?
C15 C16 C17 122.43(18) . . ?
C11 C10 C43 108.55(17) . . ?
C9 C10 C11 107.17(15) . . ?
C9 C10 C44 112.12(17) . . ?
C9 C10 C43 108.27(16) . . ?
C44 C10 C11 112.41(17) . . ?
C44 C10 C43 108.19(19) . . ?
C7 C6 C5 114.16(16) . . ?
C19 C18 C54 111.23(17) . . ?
C19 C18 C53 108.66(17) . . ?
C54 C18 C53 108.55(19) . . ?
C17 C18 C19 107.89(16) . . ?
C17 C18 C54 112.04(17) . . ?
C17 C18 C53 108.38(17) . . ?
C41 C40 C39 120.36(18) . . ?
C9 C8 C7 122.80(18) . . ?
C24 C23 C22 120.60(18) . . ?
C27 C23 C24 118.01(18) . . ?
C27 C23 C22 121.38(18) . . ?
C29 C28 C5 121.32(18) . . ?
C35 C36 C37 120.84(18) . . ?
C57 C58 C59 116.3(2) . . ?
C57 C58 C61 121.8(2) . . ?
C59 C58 C61 122.0(2) . . ?
C20 C21 C22 120.47(19) . . ?
C45 C21 C20 117.52(19) . . ?
C45 C21 C22 121.98(19) . . ?
C21 C22 C23 112.56(17) . . ?
C27 C26 C25 120.45(18) . . ?
C21 C45 C46 121.35(19) . . ?
C63 N62 C67 115.5(2) . . ?
C64 C65 C66 116.7(2) . . ?
C64 C65 C68 122.1(2) . . ?
C66 C65 C68 121.2(2) . . ?
C13 C14 C15 111.99(16) . . ?
C50 C17 C18 118.73(17) . . ?
C16 C17 C50 118.50(18) . . ?
C16 C17 C18 122.70(17) . . ?
C56 C57 C58 119.7(2) . . ?
C63 C64 C65 119.4(2) . . ?
C60 C59 C58 120.0(2) . . ?
C67 C66 C65 119.7(2) . . ?
N55 C56 C57 124.4(2) . . ?
N55 C60 C59 123.7(2) . . ?
N62 C63 C64 124.7(2) . . ?
N62 C67 C66 124.0(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.204
_oxdiff_exptl_absorpt_empirical_full_min 0.264
####################################################################### 
# 
# 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_tx6081a
_database_code_depnum_ccdc_archive 'CCDC 2107535'
loop_
_audit_author_name
_audit_author_address
'Zhou Heye'
;ICCAS
China
;
_audit_update_record             
;
2021-09-04 deposited with the CCDC.	2022-03-08 downloaded from the CCDC.
;
_audit_creation_date             2021-07-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H51 N3, 2(C6 H7 N)'
_chemical_formula_sum            'C63 H65 N5'
_chemical_formula_weight         892.20
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHN
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                   9.27290(10)
_cell_length_b                   13.6876(3)
_cell_length_c                   20.4931(4)
_cell_angle_alpha                73.661(2)
_cell_angle_beta                 82.2150(10)
_cell_angle_gamma                84.642(2)
_cell_volume                     2468.83(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    26680
_cell_measurement_temperature    169.99(10)
_cell_measurement_theta_max      75.0750
_cell_measurement_theta_min      3.3480
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.532
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92583
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'translucent light colourless'
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0160
_diffrn_reflns_av_unetI/netI     0.0138
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            32982
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.299
_diffrn_reflns_theta_min         2.261
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -63.00  23.00   0.50    0.05    --  -47.57  84.00 164.00  172
  2  ω    -23.00  11.00   0.50    0.05    --   47.57 -84.00  44.00   68
  3  ω     14.00  51.00   0.50    0.05    --   47.57 -84.00  44.00   74
  4  ω    -76.00 -50.00   0.50    0.05    --  -99.00  84.00 164.00   52
  5  ω   -168.00 -91.00   0.50    0.05    --  -99.00 -84.00  44.00  154
  6  ω     86.00 163.00   0.50    0.05    --  103.25  84.00 164.00  154
  7  ω   -117.00 -86.00   0.50    0.05    --  -47.57-125.00 -60.00   62
  8  ω    -39.00  20.00   0.50    0.05    --  -47.57  38.00 -30.00  118
  9  ω    -22.00  11.00   0.50    0.05    --  -47.57  19.00 120.00   66
 10  ω    -19.00   6.00   0.50    0.05    --  -47.57  19.00-120.00   50
 11  ω   -115.00 -79.00   0.50    0.05    --  -47.57-125.00 120.00   72
 12  ω   -104.00 -77.00   0.50    0.05    --  -47.57-125.00 150.00   54
 13  ω    -22.00  10.00   0.50    0.05    --  -47.57  19.00  90.00   64
 14  ω    -26.00  16.00   0.50    0.05    --   47.57 -19.00 120.00   84
 15  ω    -68.00 -43.00   0.50    0.05    --  -99.00  61.00   0.00   50
 16  ω    -66.00 -40.00   0.50    0.05    --  -99.00  61.00-180.00   52
 17  ω    -68.00 -30.00   0.50    0.05    --  -99.00  61.00 -90.00   76
 18  ω   -109.00 -26.00   0.50    0.05    --  -99.00 118.00 -44.74  166
 19  ω   -159.00 -82.00   0.50    0.05    --  -99.00 -62.00 -98.93  154
 20  ω   -112.00 -60.00   0.50    0.05    --  -99.00 125.00 120.00  104
 21  ω    -78.00 -43.00   0.50    0.05    --  -99.00  77.00  90.00   70
 22  ω   -167.00 -86.00   0.50    0.05    --  -99.00 -45.00 -90.00  162
 23  ω   -102.00 -28.00   0.50    0.05    --  -99.00 125.00 -90.00  148
 24  ω    -62.00 -27.00   0.50    0.05    --  -99.00 125.00-180.00   70
 25  ω   -142.00 -90.00   0.50    0.05    --  -99.00 -94.00 150.00  104
 26  ω   -112.00 -67.00   0.50    0.05    --  -99.00 125.00-180.00   90
 27  ω   -112.00 -86.00   0.50    0.05    --  -99.00 125.00-150.00   52
 28  ω    -95.00 -27.00   0.50    0.05    --  -99.00 125.00  90.00  136
 29  ω   -122.00 -32.00   0.50    0.05    --  -99.00 140.00  45.09  180
 30  ω     32.00 106.00   0.50    0.05    --  103.25 -94.00-150.00  148
 31  ω     64.00  90.00   0.50    0.05    --  103.25 -94.00   0.00   52
 32  ω     32.00 104.00   0.50    0.05    --  103.25-125.00  60.00  144
 33  ω    138.00 164.00   0.50    0.05    --  103.25  15.00 120.00   52
 34  ω     90.00 135.00   0.50    0.05    --  103.25  15.00 120.00   90
 35  ω     88.00 168.00   0.50    0.05    --  103.25  61.00 -60.00  160
 36  ω     37.00  76.00   0.50    0.05    --  103.25 -94.00-180.00   78
 37  ω     47.00 106.00   0.50    0.05    --  103.25 -94.00 -90.00  118
 38  ω     94.00 120.00   0.50    0.05    --  103.25  15.00  90.00   52
 39  ω     41.00  81.00   0.50    0.05    --  103.25 -84.00  44.00   80
;
_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      -0.1585621000
_diffrn_orient_matrix_UB_12      0.0171118000
_diffrn_orient_matrix_UB_13      -0.0173355000
_diffrn_orient_matrix_UB_21      -0.0484672000
_diffrn_orient_matrix_UB_22      0.0299286000
_diffrn_orient_matrix_UB_23      0.0670581000
_diffrn_orient_matrix_UB_31      0.0268581000
_diffrn_orient_matrix_UB_32      0.1123144000
_diffrn_orient_matrix_UB_33      -0.0376930000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9300
_reflns_number_total             9747
_reflns_odcompleteness_completeness 99.49
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.651
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     624
_refine_ls_number_reflns         9747
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0489
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0678P)²+1.1012P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1291
_refine_ls_wR_factor_ref         0.1305
_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:
 C13(H13A,H13B), C23(H23A,H23B), C5(H5A,H5B)
2.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C15(H15), C37(H37), C38(H38), C21(H21), C7(H7), C2(H2), C42(H42),
 C25(H25), C47(H47), C41(H41), C46(H46), C39(H39), C33(H33), C30(H30), C3(H3),
 C29(H29), C40(H40), C57(H57), C60(H60), C64(H64), C58(H58), C59(H59), C65(H65),
  C67(H67), C66(H66)
2.c Idealised Me refined as rotating group:
 C48(H48A,H48B,H48C), C36(H36A,H36B,H36C), C54(H54A,H54B,H54C), C53(H53A,H53B,
 H53C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C49(H49A,H49B,H49C), C34(H34A,
 H34B,H34C), C35(H35A,H35B,H35C), C61(H61A,H61B,H61C), C68(H68A,H68B,H68C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
N18 N 0.96427(11) 0.84975(9) 0.08061(6) 0.0269(2) Uani 1 1 d . . . . .
N44 N 0.42409(13) 0.38084(8) 0.43674(5) 0.0285(2) Uani 1 1 d . . . . .
N32 N 0.25460(13) 1.07841(9) 0.41212(6) 0.0302(2) Uani 1 1 d . . . . .
C14 C 0.80649(14) 0.55403(10) 0.14643(6) 0.0259(3) Uani 1 1 d . . . . .
N55 N 0.65506(16) 0.53400(11) -0.10623(7) 0.0442(3) Uani 1 1 d . . . . .
C11 C 0.51963(14) 0.46352(9) 0.25000(6) 0.0255(3) Uani 1 1 d . . . . .
H11 H 0.475328 0.498441 0.211291 0.031 Uiso 1 1 calc R . . . .
C15 C 0.71274(14) 0.64126(10) 0.13016(7) 0.0261(3) Uani 1 1 d . . . . .
H15 H 0.613134 0.633358 0.134068 0.031 Uiso 1 1 calc R . . . .
C16 C 0.76202(13) 0.73929(10) 0.10841(6) 0.0241(3) Uani 1 1 d . . . . .
C20 C 0.72053(14) 0.92290(10) 0.10352(6) 0.0249(3) Uani 1 1 d . . . . .
C8 C 0.24867(14) 0.51681(10) 0.38960(6) 0.0268(3) Uani 1 1 d . . . . .
C37 C 0.95424(14) 0.56735(10) 0.14037(7) 0.0279(3) Uani 1 1 d . . . . .
H37 H 1.019023 0.510529 0.150640 0.033 Uiso 1 1 calc R . . . .
C19 C 0.87285(14) 0.92937(10) 0.09715(6) 0.0253(3) Uani 1 1 d . . . . .
C17 C 0.91321(13) 0.75088(10) 0.10274(6) 0.0245(3) Uani 1 1 d . . . . .
C38 C 1.00748(14) 0.66434(10) 0.11917(7) 0.0278(3) Uani 1 1 d . . . . .
H38 H 1.107143 0.671529 0.115928 0.033 Uiso 1 1 calc R . . . .
C12 C 0.66415(14) 0.42701(9) 0.24162(7) 0.0260(3) Uani 1 1 d . . . . .
C21 C 0.63125(14) 1.00130(10) 0.12089(7) 0.0285(3) Uani 1 1 d . . . . .
H21 H 0.530756 0.996326 0.126311 0.034 Uiso 1 1 calc R . . . .
C7 C 0.14697(15) 0.59442(11) 0.39897(7) 0.0292(3) Uani 1 1 d . . . . .
H7 H 0.104792 0.635755 0.361253 0.035 Uiso 1 1 calc R . . . .
C10 C 0.43872(14) 0.44996(10) 0.31383(6) 0.0251(3) Uani 1 1 d . . . . .
C6 C 0.10564(15) 0.61273(11) 0.46278(7) 0.0293(3) Uani 1 1 d . . . . .
C1 C 0.18393(14) 0.98626(10) 0.42906(7) 0.0272(3) Uani 1 1 d . . . . .
C43 C 0.50570(14) 0.39566(9) 0.37215(6) 0.0254(3) Uani 1 1 d . . . . .
C31 C 0.33557(15) 1.10563(10) 0.34700(7) 0.0285(3) Uani 1 1 d . . . . .
C2 C 0.16919(15) 0.92157(11) 0.49536(7) 0.0301(3) Uani 1 1 d . . . . .
H2 H 0.203170 0.940103 0.530603 0.036 Uiso 1 1 calc R . . . .
C42 C 0.65028(15) 0.35780(10) 0.36428(7) 0.0290(3) Uani 1 1 d . . . . .
H42 H 0.694722 0.321551 0.402668 0.035 Uiso 1 1 calc R . . . .
C26 C 0.28282(15) 1.08123(10) 0.29256(7) 0.0284(3) Uani 1 1 d . . . . .
C4 C 0.05423(14) 0.79898(11) 0.45734(7) 0.0291(3) Uani 1 1 d . . . . .
C45 C 0.31834(14) 0.45800(10) 0.44605(6) 0.0262(3) Uani 1 1 d . . . . .
C28 C 0.12842(14) 0.95885(11) 0.37641(7) 0.0281(3) Uani 1 1 d . . . . .
C13 C 0.74701(15) 0.44843(10) 0.17066(7) 0.0298(3) Uani 1 1 d . . . . .
H13A H 0.682775 0.441902 0.138678 0.036 Uiso 1 1 calc R . . . .
H13B H 0.827415 0.397732 0.170620 0.036 Uiso 1 1 calc R . . . .
C52 C 0.66180(14) 0.83462(10) 0.08501(7) 0.0276(3) Uani 1 1 d . . . . .
C25 C 0.36674(15) 1.10223(10) 0.22929(7) 0.0299(3) Uani 1 1 d . . . . .
H25 H 0.333184 1.084792 0.193533 0.036 Uiso 1 1 calc R . . . .
C47 C 0.17313(16) 0.55210(11) 0.51765(7) 0.0314(3) Uani 1 1 d . . . . .
H47 H 0.146335 0.562016 0.560832 0.038 Uiso 1 1 calc R . . . .
C41 C 0.72834(15) 0.37368(10) 0.29980(7) 0.0292(3) Uani 1 1 d . . . . .
H41 H 0.824721 0.348336 0.295492 0.035 Uiso 1 1 calc R . . . .
C46 C 0.27962(16) 0.47700(11) 0.50984(7) 0.0303(3) Uani 1 1 d . . . . .
H46 H 0.325654 0.438962 0.547293 0.036 Uiso 1 1 calc R . . . .
C22 C 0.68613(15) 1.08728(10) 0.13055(7) 0.0299(3) Uani 1 1 d . . . . .
C39 C 0.92874(15) 1.01455(11) 0.10684(7) 0.0309(3) Uani 1 1 d . . . . .
H39 H 1.029137 1.019393 0.102541 0.037 Uiso 1 1 calc R . . . .
C33 C 0.06646(14) 0.86532(11) 0.39162(7) 0.0294(3) Uani 1 1 d . . . . .
H33 H 0.031927 0.846319 0.356689 0.035 Uiso 1 1 calc R . . . .
C30 C 0.46701(17) 1.15260(11) 0.33547(8) 0.0343(3) Uani 1 1 d . . . . .
H30 H 0.501455 1.170011 0.371031 0.041 Uiso 1 1 calc R . . . .
C3 C 0.10420(15) 0.82990(11) 0.50892(7) 0.0306(3) Uani 1 1 d . . . . .
H3 H 0.093707 0.788055 0.553530 0.037 Uiso 1 1 calc R . . . .
C24 C 0.49906(16) 1.14831(10) 0.21718(7) 0.0312(3) Uani 1 1 d . . . . .
C29 C 0.54717(17) 1.17368(11) 0.27118(8) 0.0359(3) Uani 1 1 d . . . . .
H29 H 0.634586 1.205342 0.264265 0.043 Uiso 1 1 calc R . . . .
C9 C 0.27837(14) 0.48592(11) 0.32270(7) 0.0287(3) Uani 1 1 d . . . . .
C23 C 0.58468(17) 1.17325(10) 0.14675(8) 0.0351(3) Uani 1 1 d . . . . .
H23A H 0.642145 1.231052 0.142028 0.042 Uiso 1 1 calc R . . . .
H23B H 0.516203 1.194115 0.112863 0.042 Uiso 1 1 calc R . . . .
C48 C 0.48368(17) 0.31314(11) 0.49662(7) 0.0330(3) Uani 1 1 d . . . . .
H48A H 0.535691 0.255526 0.484582 0.049 Uiso 1 1 calc GR . . . .
H48B H 0.405642 0.290042 0.532037 0.049 Uiso 1 1 calc GR . . . .
H48C H 0.549005 0.349192 0.512755 0.049 Uiso 1 1 calc GR . . . .
C40 C 0.83599(16) 1.09250(11) 0.12289(7) 0.0326(3) Uani 1 1 d . . . . .
H40 H 0.875471 1.149180 0.128574 0.039 Uiso 1 1 calc R . . . .
N62 N 0.22286(18) 0.19978(13) 0.68557(10) 0.0586(4) Uani 1 1 d . . . . .
C5 C -0.00924(15) 0.69623(11) 0.47093(8) 0.0337(3) Uani 1 1 d . . . . .
H5A H -0.080924 0.701550 0.439562 0.040 Uiso 1 1 calc R . . . .
H5B H -0.058920 0.677676 0.517114 0.040 Uiso 1 1 calc R . . . .
C27 C 0.13442(15) 1.03574(11) 0.30616(7) 0.0325(3) Uani 1 1 d . . . . .
C36 C 0.29886(17) 1.11300(11) 0.46689(8) 0.0352(3) Uani 1 1 d . . . . .
H36A H 0.220898 1.105798 0.503559 0.053 Uiso 1 1 calc GR . . . .
H36B H 0.321420 1.183354 0.449816 0.053 Uiso 1 1 calc GR . . . .
H36C H 0.383509 1.072711 0.483460 0.053 Uiso 1 1 calc GR . . . .
C54 C 0.50300(15) 0.81760(11) 0.11562(10) 0.0412(4) Uani 1 1 d . . . . .
H54A H 0.469652 0.761827 0.103021 0.062 Uiso 1 1 calc GR . . . .
H54B H 0.443389 0.878267 0.098424 0.062 Uiso 1 1 calc GR . . . .
H54C H 0.496455 0.802049 0.164580 0.062 Uiso 1 1 calc GR . . . .
C53 C 0.67027(18) 0.86125(12) 0.00618(8) 0.0391(3) Uani 1 1 d . . . . .
H53A H 0.769617 0.871369 -0.013430 0.059 Uiso 1 1 calc GR . . . .
H53B H 0.611317 0.922557 -0.010243 0.059 Uiso 1 1 calc GR . . . .
H53C H 0.635140 0.806369 -0.006741 0.059 Uiso 1 1 calc GR . . . .
C50 C 0.18467(16) 0.39488(13) 0.32944(8) 0.0385(3) Uani 1 1 d . . . . .
H50A H 0.209437 0.339532 0.367617 0.058 Uiso 1 1 calc GR . . . .
H50B H 0.203213 0.373141 0.288286 0.058 Uiso 1 1 calc GR . . . .
H50C H 0.083291 0.415558 0.336577 0.058 Uiso 1 1 calc GR . . . .
C51 C 1.12090(14) 0.86082(12) 0.06839(8) 0.0349(3) Uani 1 1 d . . . . .
H51A H 1.140382 0.928385 0.040398 0.052 Uiso 1 1 calc GR . . . .
H51B H 1.166493 0.811813 0.045397 0.052 Uiso 1 1 calc GR . . . .
H51C H 1.159186 0.849566 0.111311 0.052 Uiso 1 1 calc GR . . . .
C56 C 0.70315(17) 0.48538(12) -0.04626(7) 0.0388(3) Uani 1 1 d . . . . .
C49 C 0.23797(17) 0.57291(13) 0.26122(7) 0.0399(4) Uani 1 1 d . . . . .
H49A H 0.136210 0.592761 0.268081 0.060 Uiso 1 1 calc GR . . . .
H49B H 0.257596 0.550374 0.220395 0.060 Uiso 1 1 calc GR . . . .
H49C H 0.294766 0.630113 0.256643 0.060 Uiso 1 1 calc GR . . . .
C34 C 0.10864(19) 0.98737(14) 0.25043(8) 0.0444(4) Uani 1 1 d . . . . .
H34A H 0.114297 1.038044 0.207045 0.067 Uiso 1 1 calc GR . . . .
H34B H 0.013818 0.960295 0.260652 0.067 Uiso 1 1 calc GR . . . .
H34C H 0.181584 0.933335 0.248543 0.067 Uiso 1 1 calc GR . . . .
C57 C 0.79900(19) 0.52794(14) -0.01731(8) 0.0443(4) Uani 1 1 d . . . . .
H57 H 0.832104 0.491693 0.024068 0.053 Uiso 1 1 calc R . . . .
C60 C 0.7022(2) 0.62646(14) -0.13746(8) 0.0507(5) Uani 1 1 d . . . . .
H60 H 0.669862 0.660706 -0.179388 0.061 Uiso 1 1 calc R . . . .
C35 C 0.01486(18) 1.12234(14) 0.30874(9) 0.0462(4) Uani 1 1 d . . . . .
H35A H 0.031254 1.154464 0.342912 0.069 Uiso 1 1 calc GR . . . .
H35B H -0.079263 1.094195 0.319995 0.069 Uiso 1 1 calc GR . . . .
H35C H 0.018659 1.171896 0.264893 0.069 Uiso 1 1 calc GR . . . .
C63 C 0.28742(18) 0.27993(13) 0.68855(8) 0.0415(4) Uani 1 1 d . . . . .
C64 C 0.4397(2) 0.28625(14) 0.67917(9) 0.0471(4) Uani 1 1 d . . . . .
H64 H 0.482621 0.343434 0.682028 0.057 Uiso 1 1 calc R . . . .
C58 C 0.8451(2) 0.62386(15) -0.04988(10) 0.0525(4) Uani 1 1 d . . . . .
H58 H 0.908184 0.653963 -0.030696 0.063 Uiso 1 1 calc R . . . .
C59 C 0.7956(2) 0.67436(14) -0.11165(10) 0.0549(5) Uani 1 1 d . . . . .
H59 H 0.824661 0.739315 -0.135288 0.066 Uiso 1 1 calc R . . . .
C61 C 0.6459(2) 0.38232(15) -0.01088(11) 0.0607(5) Uani 1 1 d . . . . .
H61A H 0.561117 0.389686 0.020309 0.091 Uiso 1 1 calc GR . . . .
H61B H 0.719564 0.339494 0.013969 0.091 Uiso 1 1 calc GR . . . .
H61C H 0.620289 0.351935 -0.044322 0.091 Uiso 1 1 calc GR . . . .
C65 C 0.5223(2) 0.2038(2) 0.66554(11) 0.0685(6) Uani 1 1 d . . . . .
H65 H 0.623370 0.204949 0.659032 0.082 Uiso 1 1 calc R . . . .
C68 C 0.1906(2) 0.36620(19) 0.70121(11) 0.0643(6) Uani 1 1 d . . . . .
H68A H 0.134950 0.394263 0.663276 0.096 Uiso 1 1 calc GR . . . .
H68B H 0.248241 0.417758 0.706292 0.096 Uiso 1 1 calc GR . . . .
H68C H 0.125613 0.342680 0.742281 0.096 Uiso 1 1 calc GR . . . .
C67 C 0.3123(3) 0.12462(19) 0.67125(16) 0.0826(7) Uani 1 1 d . . . . .
H67 H 0.268511 0.068263 0.667600 0.099 Uiso 1 1 calc R . . . .
C66 C 0.4585(4) 0.1212(2) 0.66150(15) 0.0868(8) Uani 1 1 d . . . . .
H66 H 0.513076 0.064996 0.652449 0.104 Uiso 1 1 calc R . . . .


_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
N18 C19 1.4067(17) . ?
N18 C17 1.4063(17) . ?
N18 C51 1.4548(16) . ?
N44 C43 1.4043(17) . ?
N44 C45 1.4081(18) . ?
N44 C48 1.4555(17) . ?
N32 C1 1.4096(18) . ?
N32 C31 1.4087(18) . ?
N32 C36 1.4535(17) . ?
C14 C15 1.3975(18) . ?
C14 C37 1.3833(19) . ?
C14 C13 1.5201(18) . ?
N55 C56 1.336(2) . ?
N55 C60 1.332(3) . ?
C11 C12 1.3914(19) . ?
C11 C10 1.3900(18) . ?
C15 C16 1.3895(18) . ?
C16 C17 1.4110(17) . ?
C16 C52 1.5292(17) . ?
C20 C19 1.4096(17) . ?
C20 C21 1.3903(18) . ?
C20 C52 1.5289(18) . ?
C8 C7 1.390(2) . ?
C8 C45 1.4090(18) . ?
C8 C9 1.5285(18) . ?
C37 C38 1.3910(19) . ?
C19 C39 1.3921(19) . ?
C17 C38 1.3938(18) . ?
C12 C13 1.5135(18) . ?
C12 C41 1.3893(19) . ?
C21 C22 1.3976(19) . ?
C7 C6 1.3966(19) . ?
C10 C43 1.4076(18) . ?
C10 C9 1.5253(18) . ?
C6 C47 1.383(2) . ?
C6 C5 1.517(2) . ?
C1 C2 1.394(2) . ?
C1 C28 1.4086(18) . ?
C43 C42 1.397(2) . ?
C31 C26 1.4084(19) . ?
C31 C30 1.392(2) . ?
C2 C3 1.384(2) . ?
C42 C41 1.388(2) . ?
C26 C25 1.388(2) . ?
C26 C27 1.5223(19) . ?
C4 C33 1.393(2) . ?
C4 C3 1.3901(19) . ?
C4 C5 1.5139(19) . ?
C45 C46 1.3971(19) . ?
C28 C33 1.3894(19) . ?
C28 C27 1.5233(19) . ?
C52 C54 1.5322(19) . ?
C52 C53 1.545(2) . ?
C25 C24 1.392(2) . ?
C47 C46 1.385(2) . ?
C22 C23 1.5193(19) . ?
C22 C40 1.383(2) . ?
C39 C40 1.391(2) . ?
C30 C29 1.390(2) . ?
C24 C29 1.387(2) . ?
C24 C23 1.514(2) . ?
C9 C50 1.549(2) . ?
C9 C49 1.5318(19) . ?
N62 C63 1.317(2) . ?
N62 C67 1.333(3) . ?
C27 C34 1.526(2) . ?
C27 C35 1.553(2) . ?
C56 C57 1.384(3) . ?
C56 C61 1.503(3) . ?
C57 C58 1.373(3) . ?
C60 C59 1.373(3) . ?
C63 C64 1.407(2) . ?
C63 C68 1.476(3) . ?
C64 C65 1.377(3) . ?
C58 C59 1.377(3) . ?
C65 C66 1.350(4) . ?
C67 C66 1.342(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C19 N18 C51 118.68(11) . . ?
C17 N18 C19 117.87(10) . . ?
C17 N18 C51 118.52(11) . . ?
C43 N44 C45 117.45(10) . . ?
C43 N44 C48 119.53(12) . . ?
C45 N44 C48 118.59(11) . . ?
C1 N32 C36 118.77(12) . . ?
C31 N32 C1 116.08(11) . . ?
C31 N32 C36 118.78(12) . . ?
C15 C14 C13 120.78(12) . . ?
C37 C14 C15 117.75(12) . . ?
C37 C14 C13 121.47(12) . . ?
C60 N55 C56 117.32(16) . . ?
C10 C11 C12 122.73(12) . . ?
C16 C15 C14 122.79(12) . . ?
C15 C16 C17 118.39(11) . . ?
C15 C16 C52 123.12(11) . . ?
C17 C16 C52 118.32(11) . . ?
C19 C20 C52 118.21(11) . . ?
C21 C20 C19 118.46(12) . . ?
C21 C20 C52 123.12(11) . . ?
C7 C8 C45 118.54(12) . . ?
C7 C8 C9 123.01(12) . . ?
C45 C8 C9 118.20(12) . . ?
C14 C37 C38 121.07(12) . . ?
N18 C19 C20 118.96(11) . . ?
C39 C19 N18 121.81(12) . . ?
C39 C19 C20 119.24(12) . . ?
N18 C17 C16 118.85(11) . . ?
C38 C17 N18 121.93(11) . . ?
C38 C17 C16 119.23(12) . . ?
C37 C38 C17 120.77(12) . . ?
C11 C12 C13 119.67(12) . . ?
C41 C12 C11 118.04(12) . . ?
C41 C12 C13 122.28(12) . . ?
C20 C21 C22 122.78(12) . . ?
C8 C7 C6 122.59(13) . . ?
C11 C10 C43 118.35(12) . . ?
C11 C10 C9 122.62(11) . . ?
C43 C10 C9 118.92(11) . . ?
C7 C6 C5 120.72(13) . . ?
C47 C6 C7 117.55(13) . . ?
C47 C6 C5 121.72(12) . . ?
C2 C1 N32 122.39(12) . . ?
C2 C1 C28 119.44(13) . . ?
C28 C1 N32 118.17(12) . . ?
N44 C43 C10 118.63(12) . . ?
C42 C43 N44 121.97(12) . . ?
C42 C43 C10 119.40(12) . . ?
C26 C31 N32 118.28(12) . . ?
C30 C31 N32 122.28(13) . . ?
C30 C31 C26 119.41(13) . . ?
C3 C2 C1 120.25(12) . . ?
C41 C42 C43 120.72(12) . . ?
C31 C26 C27 117.81(12) . . ?
C25 C26 C31 118.48(13) . . ?
C25 C26 C27 123.70(12) . . ?
C33 C4 C5 120.42(12) . . ?
C3 C4 C33 117.75(13) . . ?
C3 C4 C5 121.81(13) . . ?
N44 C45 C8 119.00(11) . . ?
C46 C45 N44 121.79(12) . . ?
C46 C45 C8 119.20(13) . . ?
C1 C28 C27 117.83(12) . . ?
C33 C28 C1 118.69(12) . . ?
C33 C28 C27 123.43(12) . . ?
C12 C13 C14 112.91(11) . . ?
C16 C52 C54 112.14(11) . . ?
C16 C52 C53 107.52(11) . . ?
C20 C52 C16 108.53(10) . . ?
C20 C52 C54 111.65(11) . . ?
C20 C52 C53 107.93(11) . . ?
C54 C52 C53 108.89(12) . . ?
C26 C25 C24 122.72(13) . . ?
C6 C47 C46 121.59(12) . . ?
C42 C41 C12 120.76(12) . . ?
C47 C46 C45 120.43(13) . . ?
C21 C22 C23 121.12(13) . . ?
C40 C22 C21 117.56(13) . . ?
C40 C22 C23 121.29(13) . . ?
C40 C39 C19 120.70(12) . . ?
C28 C33 C4 122.33(12) . . ?
C29 C30 C31 120.48(13) . . ?
C2 C3 C4 121.45(13) . . ?
C25 C24 C23 121.04(13) . . ?
C29 C24 C25 117.74(13) . . ?
C29 C24 C23 121.19(13) . . ?
C24 C29 C30 121.15(14) . . ?
C8 C9 C50 107.99(11) . . ?
C8 C9 C49 112.06(12) . . ?
C10 C9 C8 108.09(10) . . ?
C10 C9 C50 108.33(11) . . ?
C10 C9 C49 111.67(11) . . ?
C49 C9 C50 108.57(12) . . ?
C24 C23 C22 115.57(11) . . ?
C22 C40 C39 121.24(13) . . ?
C63 N62 C67 115.19(19) . . ?
C4 C5 C6 112.72(11) . . ?
C26 C27 C28 106.70(11) . . ?
C26 C27 C34 112.10(12) . . ?
C26 C27 C35 108.42(12) . . ?
C28 C27 C34 112.11(12) . . ?
C28 C27 C35 108.72(12) . . ?
C34 C27 C35 108.68(13) . . ?
N55 C56 C57 122.04(16) . . ?
N55 C56 C61 116.60(17) . . ?
C57 C56 C61 121.35(16) . . ?
C58 C57 C56 119.81(16) . . ?
N55 C60 C59 124.11(16) . . ?
N62 C63 C64 123.25(17) . . ?
N62 C63 C68 116.30(17) . . ?
C64 C63 C68 120.44(17) . . ?
C65 C64 C63 116.87(19) . . ?
C57 C58 C59 118.34(18) . . ?
C60 C59 C58 118.36(18) . . ?
C66 C65 C64 121.0(2) . . ?
N62 C67 C66 127.2(3) . . ?
C67 C66 C65 116.5(2) . . ?

_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 1.359
_oxdiff_exptl_absorpt_empirical_full_min 0.776
