# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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. 
# 
#######################################################################

data_20230927_twin1_hklf4
_audit_block_doi                 10.5517/ccdc.csd.cc2jhl6v
_database_code_depnum_ccdc_archive 'CCDC 2338677'
loop_
_audit_author_name
_audit_author_address
'Yoon Mi Choi'
;Chemical analysis center  Korea Research Institute of Chemical Technology
South Korea
;
_audit_update_record             
;
2024-03-08 deposited with the CCDC.	2024-06-17 downloaded from the CCDC.
;
_audit_creation_date             2023-10-06
_audit_creation_method           
;
Olex2 1.5-ac5-018
(compiled 2021.09.08 svn.r13c46975 for Rigaku Oxford Diffraction, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        Cy2CzTrz
_chemical_formula_moiety         'C49 H50 N4'
_chemical_formula_sum            'C49 H50 N4'
_chemical_formula_weight         694.93
_chemical_melting_point          ?
_chemical_oxdiff_formula         C49H50N4
_chemical_oxdiff_usercomment     Cz2-L-TRZ
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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   50.4561(8)
_cell_length_b                   11.4300(2)
_cell_length_c                   13.9325(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.074(2)
_cell_angle_gamma                90
_cell_volume                     8014.8(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    10636
_cell_measurement_temperature    298
_cell_measurement_theta_max      70.7340
_cell_measurement_theta_min      3.5030
_shelx_estimated_absorpt_T_max   0.975
_shelx_estimated_absorpt_T_min   0.913
_exptl_absorpt_coefficient_mu    0.512
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62573
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2976
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1386
_diffrn_reflns_av_unetI/netI     0.0539
_diffrn_reflns_Laue_measured_fraction_full 0.845
_diffrn_reflns_Laue_measured_fraction_max 0.827
_diffrn_reflns_limit_h_max       63
_diffrn_reflns_limit_h_min       -61
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            100688
_diffrn_reflns_point_group_measured_fraction_full 0.845
_diffrn_reflns_point_group_measured_fraction_max 0.827
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.767
_diffrn_reflns_theta_min         5.047
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      298
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.845
_diffrn_measured_fraction_theta_max 0.827
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     52.00  81.00   0.50    0.05    --   47.59  19.00-180.00   58
  2  ω     84.00 119.00   0.50    0.05    --   47.59  19.00-180.00   70
  3  ω     72.00 121.00   0.50    0.05    --   47.59  63.00  28.00   98
  4  ω     31.00  68.00   0.50    0.05    --   47.59  63.00  28.00   74
  5  ω     30.00  56.00   0.50    0.05    --   54.00  77.00 136.60   52
  6  ω     46.00  72.00   0.50    0.05    --   70.00  77.00 125.44   52
  7  ω     34.00  59.00   0.50    0.05    --   58.00  77.00 -17.05   50
  8  ω     46.00  72.00   0.50    0.05    --   70.00  77.00 -44.08   52
  9  ω     38.00  63.00   0.50    0.05    --   62.00  77.00 -64.97   50
 10  ω     36.00  67.00   0.50    0.05    --   58.00  76.00-104.57   62
 11  ω    108.00 134.00   0.50    0.05    --   62.00  77.00 -64.97   52
 12  ω     40.00  71.00   0.50    0.05    --   62.00  74.00  97.89   62
 13  ω     43.00  68.00   0.50    0.05    --   66.00  76.00 107.06   50
 14  ω     39.00  74.00   0.50    0.05    --   62.00  75.00 156.44   70
 15  ω    110.00 135.00   0.50    0.05    --   62.00  75.00 156.44   50
 16  ω     92.00 135.00   0.50    0.05    --   62.00  74.00  97.89   86
 17  ω     97.00 156.00   0.50    0.05    --  107.34  63.00  28.00  118
 18  ω     81.00 121.00   0.50    0.05    --   54.00  74.00-128.26   80
 19  ω     32.00  68.00   0.50    0.05    --   54.00  74.00-128.26   72
 20  ω     17.00  42.00   0.50    0.05    --   46.00  88.00-174.75   50
 21  ω    -17.00  12.00   0.50    0.05    --   18.00 102.00-179.86   58
 22  ω     16.00  41.00   0.50    0.05    --   46.00  91.00 -74.63   50
 23  ω     11.00  36.00   0.50    0.05    --   38.00  90.00-141.78   50
 24  ω    -12.00  21.00   0.50    0.05    --   22.00  99.00 -70.58   66
 25  ω    -23.00   2.00   0.50    0.05    --   14.00 104.00   8.10   50
 26  ω     17.00  43.00   0.50    0.05    --   46.00  90.00  67.12   52
 27  ω     17.00  43.00   0.50    0.05    --   46.00  88.00  44.32   52
 28  ω     46.00  71.00   0.50    0.05    --  107.34 -61.00 -60.00   50
 29  ω     35.00  74.00   0.50    0.05    --  107.34 -63.00-108.00   78
 30  ω     38.00  71.00   0.50    0.05    --  107.34 -61.00-180.00   66
 31  ω     -6.00  25.00   0.50    0.05    --   47.59 -63.00-108.00   62
 32  ω     80.00 105.00   0.50    0.05    --  107.34 -77.00  60.00   50
 33  ω     38.00  64.00   0.50    0.05    --  107.34 -77.00  60.00   52
 34  ω     35.00 113.00   0.50    0.05    --  107.34-126.00  90.00  156
 35  ω     58.00 113.00   0.50    0.05    --  107.34-126.00  30.00  110
 36  ω     35.00 113.00   0.50    0.05    --  107.34-126.00 -60.00  156
 37  ω     46.00 113.00   0.50    0.05    --  107.34-126.00 -90.00  134
 38  ω     35.00 113.00   0.50    0.05    --  107.34-126.00-120.00  156
 39  ω     88.00 113.00   0.50    0.05    --  107.34-126.00-180.00   50
 40  ω     35.00 112.00   0.50    0.05    --  107.34-126.00  60.00  154
 41  ω     84.00 110.00   0.50    0.05    --  107.34-126.00 150.00   52
 42  ω     41.00  72.00   0.50    0.05    --  107.34-126.00 150.00   62
 43  ω     38.00 100.00   0.50    0.05    --  107.34 -95.00 150.00  124
 44  ω     47.00  90.00   0.50    0.05    --  107.34 -95.00  90.00   86
 45  ω     49.00  91.00   0.50    0.05    --  107.34 -95.00 -30.00   84
 46  ω     72.00 101.00   0.50    0.05    --  107.34 -95.00 -90.00   58
 47  ω     44.00  70.00   0.50    0.05    --  107.34 -95.00 -90.00   52
 48  ω    -71.00  24.00   0.50    0.05    --  -47.59  77.00 150.00  190
 49  ω    -71.00 -38.00   0.50    0.05    --  -91.75  63.00  28.00   66
 50  ω    -66.00  23.00   0.50    0.05    --  -47.59  63.00  28.00  178
 51  ω    -51.00 -26.00   0.50    0.05    --  -91.75  45.00 -30.00   50
 52  ω    -70.00 -19.00   0.50    0.05    --  -91.75  61.00-150.00  102
 53  ω    -51.00 -20.00   0.50    0.05    --  -91.75  45.00-180.00   62
 54  ω    -63.00 -34.00   0.50    0.05    --  -47.59 -19.00 -90.00   58
 55  ω    -69.00 -43.00   0.50    0.05    --  -66.00 -77.00 -34.00   52
 56  ω    -96.00 -30.00   0.50    0.05    --  -54.00 -77.00  25.42  132
 57  ω   -104.00 -62.00   0.50    0.05    --  -86.00 -77.00 -41.49   84
 58  ω   -158.00-133.00   0.50    0.05    --  -86.00 -77.00 -41.49   50
 59  ω   -151.00 -68.00   0.50    0.05    --  -91.75 -77.00-127.37  166
 60  ω   -160.00-118.00   0.50    0.05    --  -91.75 -77.00  77.80   84
 61  ω   -156.00-116.00   0.50    0.05    --  -91.75 -77.00 120.00   80
 62  ω   -130.00 -97.00   0.50    0.05    --  -58.00 -77.00 157.46   66
 63  ω    -79.00 -34.00   0.50    0.05    --  -58.00 -77.00 157.46   90
 64  ω   -107.00 -68.00   0.50    0.05    --  -91.75 -77.00 120.00   78
 65  ω    -87.00 -62.00   0.50    0.05    --  -86.00 -76.00 121.74   50
 66  ω    -93.00 -68.00   0.50    0.05    --  -91.75 -77.00  77.80   50
 67  ω   -148.00-122.00   0.50    0.05    --  -86.00 -76.00 121.74   52
 68  ω    -60.00 -34.00   0.50    0.05    --  -58.00 -76.00 -22.84   52
 69  ω    -88.00 -62.00   0.50    0.05    --  -86.00 -76.00-130.33   52
 70  ω   -133.00 -68.00   0.50    0.05    --  -91.75 -77.00-150.00  130
 71  ω    -81.00 -50.00   0.50    0.05    --  -74.00 -76.00-129.50   62
 72  ω   -114.00 -68.00   0.50    0.05    --  -91.75 -77.00 -90.00   92
 73  ω   -140.00-114.00   0.50    0.05    --  -74.00 -76.00-154.25   52
 74  ω    -76.00 -50.00   0.50    0.05    --  -74.00 -76.00-154.25   52
 75  ω    -79.00 -54.00   0.50    0.05    --  -78.00 -76.00 -22.81   50
 76  ω    -63.00 -35.00   0.50    0.05    --  -58.00 -76.00  13.89   56
 77  ω    -88.00 -62.00   0.50    0.05    --  -86.00 -76.00 142.31   52
 78  ω    -88.00 -62.00   0.50    0.05    --  -86.00 -76.00 170.59   52
 79  ω    -80.00 -54.00   0.50    0.05    --  -78.00 -76.00 146.75   52
 80  ω    -67.00 -42.00   0.50    0.05    --  -66.00 -76.00 159.68   50
 81  ω   -110.00 -70.00   0.50    0.05    --  -91.75 -75.00  60.83   80
 82  ω   -164.00 -68.00   0.50    0.05    --  -91.75 -76.00  46.77  192
 83  ω    -77.00 -51.00   0.50    0.05    --  -74.00 -75.00  10.87   52
 84  ω    -80.00 -51.00   0.50    0.05    --  -74.00 -75.00  -7.73   58
 85  ω    -89.00 -63.00   0.50    0.05    --  -86.00 -75.00  51.77   52
 86  ω   -147.00-121.00   0.50    0.05    --  -86.00 -75.00  51.77   52
 87  ω   -151.00 -67.00   0.50    0.05    --  -90.00 -75.00  17.07  168
 88  ω    -86.00 -55.00   0.50    0.05    --  -78.00 -75.00  31.20   62
 89  ω   -164.00-106.00   0.50    0.05    --  -91.75 -74.00 169.36  116
 90  ω    -86.00 -60.00   0.50    0.05    --  -82.00 -75.00 -63.99   52
 91  ω    -87.00 -55.00   0.50    0.05    --  -78.00 -74.00-136.02   64
 92  ω   -100.00 -70.00   0.50    0.05    --  -91.75 -75.00-173.47   60
 93  ω   -164.00-108.00   0.50    0.05    --  -91.75 -75.00-173.47  112
 94  ω   -152.00-127.00   0.50    0.05    --  -86.00 -74.00 -94.08   50
 95  ω    -88.00 -63.00   0.50    0.05    --  -86.00 -74.00 -94.08   50
 96  ω    -77.00 -51.00   0.50    0.05    --  -74.00 -74.00-107.71   52
 97  ω    -84.00 -55.00   0.50    0.05    --  -78.00 -74.00-161.50   58
 98  ω   -152.00 -69.00   0.50    0.05    --  -91.75 -74.00-168.21  166
 99  ω   -101.00 -69.00   0.50    0.05    --  -91.75 -74.00 -30.85   64
100  ω    -76.00 -51.00   0.50    0.05    --  -74.00 -74.00 -43.83   50
101  ω    -88.00 -55.00   0.50    0.05    --  -78.00 -74.00  81.52   66
102  ω    -94.00 -55.00   0.50    0.05    --  -78.00 -74.00  54.87   78
103  ω    -98.00 -71.00   0.50    0.05    --  -91.75 -74.00 -20.32   54
104  ω   -163.00-102.00   0.50    0.05    --  -91.75 -74.00 -20.32  122
105  ω   -164.00-111.00   0.50    0.05    --  -91.75 -74.00 -30.85  106
106  ω   -140.00-115.00   0.50    0.05    --  -74.00 -73.00 -91.64   50
107  ω   -158.00 -69.00   0.50    0.05    --  -91.75 -73.00 -56.08  178
108  ω    -77.00 -52.00   0.50    0.05    --  -74.00 -73.00 -91.64   50
109  ω    -99.00 -69.00   0.50    0.05    --  -91.75 -73.00 -72.34   60
110  ω   -164.00-112.00   0.50    0.05    --  -91.75 -73.00 -72.34  104
111  ω   -152.00 -70.00   0.50    0.05    --  -91.75 -72.00-147.51  164
112  ω    -93.00 -65.00   0.50    0.05    --  -86.00 -74.00  28.87   56
113  ω   -100.00 -70.00   0.50    0.05    --  -91.75 -72.00  -9.62   60
114  ω   -164.00 -72.00   0.50    0.05    --  -91.75 -72.00   7.64  184
115  ω   -151.00 -71.00   0.50    0.05    --  -91.75 -69.00  85.12  160
116  ω    -95.00 -70.00   0.50    0.05    --  -91.75 -74.00 169.36   50
117  ω    -78.00 -52.00   0.50    0.05    --  -74.00 -72.00 165.71   52
118  ω   -138.00 -69.00   0.50    0.05    --  -91.75 -73.00 105.95  138
119  ω   -145.00-115.00   0.50    0.05    --  -91.75 -69.00 127.82   60
120  ω    -97.00 -71.00   0.50    0.05    --  -91.75 -69.00 127.82   52
121  ω   -100.00 -74.00   0.50    0.05    --  -91.75 -61.00 137.57   52
122  ω   -164.00-107.00   0.50    0.05    --  -91.75 -61.00 137.57  114
123  ω   -157.00 -71.00   0.50    0.05    --  -91.75 -70.00-112.57  172
124  ω   -164.00 -99.00   0.50    0.05    --  -91.75 -63.00-108.00  130
125  ω    -82.00 -56.00   0.50    0.05    --  -47.59 -63.00-108.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0170507000
_diffrn_orient_matrix_UB_12      0.0164153000
_diffrn_orient_matrix_UB_13      -0.0952383000
_diffrn_orient_matrix_UB_21      0.0144525000
_diffrn_orient_matrix_UB_22      0.1159243000
_diffrn_orient_matrix_UB_23      -0.0175559000
_diffrn_orient_matrix_UB_31      0.0209145000
_diffrn_orient_matrix_UB_32      -0.0667632000
_diffrn_orient_matrix_UB_33      -0.0539480000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4041
_reflns_number_total             6995
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-ac5-018 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-018 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       0.00033(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         6995
_refine_ls_number_restraints     230
_refine_ls_R_factor_all          0.1339
_refine_ls_R_factor_gt           0.0819
_refine_ls_restrained_S_all      1.040
_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)+(0.1297P)²+7.4164P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2129
_refine_ls_wR_factor_ref         0.2673
_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. Restrained distances
 C5-C6
 1.54 with sigma of 0.007
 C15-C16
 1.54 with sigma of 0.007
3. Rigid body (RIGU) restrains
 C3, C4, C5, C6, C7, C8, C21, C22, C23, C24
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C13, C14, C15, C16, C17, C18, C25, C26, C27, C28
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C38, C39, C40, C41, C42, C43
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C44, C45, C46, C47, C48, C49
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C15(H15A,H15B), C16(H16A,H16B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C9(H9), C12(H12), C19(H19), C30(H30), C31(H31), C33(H33), C34(H34),
 C39(H39), C40(H40), C41(H41), C42(H42), C43(H43), C45(H45), C46(H46), C47(H47),
  C48(H48), C49(H49)
4.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.36692(4) 0.6627(2) 0.36804(18) 0.0490(6) Uani 1 1 d . . . . .
N2 N 0.46246(5) 0.2932(2) 0.37076(19) 0.0559(7) Uani 1 1 d . . . . .
N3 N 0.50956(5) 0.2912(2) 0.3746(2) 0.0578(7) Uani 1 1 d . . . . .
N4 N 0.48646(5) 0.4720(3) 0.37518(19) 0.0537(7) Uani 1 1 d . . . . .
C1 C 0.36264(5) 0.7635(2) 0.4226(2) 0.0453(7) Uani 1 1 d . . . . .
C2 C 0.37880(6) 0.8175(3) 0.4931(2) 0.0540(8) Uani 1 1 d . . . . .
H2 H 0.395630 0.787678 0.509966 0.065 Uiso 1 1 calc R U . . .
C3 C 0.36996(6) 0.9168(3) 0.5390(2) 0.0561(8) Uani 1 1 d . . . . .
C4 C 0.38839(8) 0.9691(4) 0.6208(3) 0.0810(12) Uani 1 1 d . . . . .
C5 C 0.37589(12) 1.0694(6) 0.6670(5) 0.176(4) Uani 1 1 d D . . . .
H5A H 0.368135 1.039811 0.723970 0.212 Uiso 1 1 calc R U . . .
H5B H 0.390040 1.122477 0.689068 0.212 Uiso 1 1 calc R U . . .
C6 C 0.35573(11) 1.1382(5) 0.6142(5) 0.157(3) Uani 1 1 d D . . . .
H6A H 0.364623 1.190510 0.572016 0.189 Uiso 1 1 calc R U . . .
H6B H 0.347182 1.186681 0.660095 0.189 Uiso 1 1 calc R U . . .
C7 C 0.33451(8) 1.0756(4) 0.5548(4) 0.0969(15) Uani 1 1 d . . . . .
C8 C 0.34478(6) 0.9626(3) 0.5124(3) 0.0573(8) Uani 1 1 d . . . . .
C9 C 0.32820(6) 0.9033(3) 0.4443(2) 0.0524(7) Uani 1 1 d . . . . .
H9 H 0.311190 0.931936 0.428593 0.063 Uiso 1 1 calc R U . . .
C10 C 0.33644(5) 0.8031(2) 0.39952(19) 0.0430(6) Uani 1 1 d . . . . .
C11 C 0.32420(5) 0.7213(2) 0.33119(19) 0.0411(6) Uani 1 1 d . . . . .
C12 C 0.29884(5) 0.7093(2) 0.2864(2) 0.0457(7) Uani 1 1 d . . . . .
H12 H 0.285775 0.763028 0.299895 0.055 Uiso 1 1 calc R U . . .
C13 C 0.29251(6) 0.6188(3) 0.2218(2) 0.0475(7) Uani 1 1 d . . . . .
C14 C 0.26364(6) 0.6067(3) 0.1804(3) 0.0648(9) Uani 1 1 d . . . . .
C15 C 0.26103(11) 0.5213(6) 0.0994(6) 0.165(4) Uani 1 1 d D . . . .
H15A H 0.243903 0.483409 0.102347 0.198 Uiso 1 1 calc R U . . .
H15B H 0.260214 0.566297 0.040284 0.198 Uiso 1 1 calc R U . . .
C16 C 0.28031(11) 0.4303(6) 0.0897(6) 0.170(4) Uani 1 1 d D . . . .
H16A H 0.279637 0.409867 0.022043 0.204 Uiso 1 1 calc R U . . .
H16B H 0.274081 0.362433 0.123339 0.204 Uiso 1 1 calc R U . . .
C17 C 0.30854(7) 0.4455(3) 0.1217(3) 0.0707(10) Uani 1 1 d . . . . .
C18 C 0.31288(6) 0.5402(3) 0.1991(2) 0.0509(7) Uani 1 1 d . . . . .
C19 C 0.33813(6) 0.5508(3) 0.2450(2) 0.0522(7) Uani 1 1 d . . . . .
H19 H 0.351504 0.499207 0.230301 0.063 Uiso 1 1 calc R U . . .
C20 C 0.34337(5) 0.6379(2) 0.31237(19) 0.0438(6) Uani 1 1 d . . . . .
C21 C 0.39331(14) 0.8772(6) 0.7003(4) 0.145(2) Uani 1 1 d . . . . .
H21A H 0.376593 0.849954 0.720512 0.217 Uiso 1 1 calc R U . . .
H21B H 0.403440 0.911458 0.754059 0.217 Uiso 1 1 calc R U . . .
H21C H 0.402984 0.812528 0.676027 0.217 Uiso 1 1 calc R U . . .
C22 C 0.41447(12) 1.0019(6) 0.5857(6) 0.158(3) Uani 1 1 d . . . . .
H22A H 0.423369 0.932930 0.565454 0.237 Uiso 1 1 calc R U . . .
H22B H 0.425150 1.039318 0.636633 0.237 Uiso 1 1 calc R U . . .
H22C H 0.411766 1.054816 0.532387 0.237 Uiso 1 1 calc R U . . .
C23 C 0.32525(17) 1.1586(5) 0.4750(6) 0.184(4) Uani 1 1 d . . . . .
H23A H 0.340295 1.185640 0.442719 0.276 Uiso 1 1 calc R U . . .
H23B H 0.316436 1.224224 0.501623 0.276 Uiso 1 1 calc R U . . .
H23C H 0.313146 1.118786 0.429804 0.276 Uiso 1 1 calc R U . . .
C24 C 0.31063(12) 1.0489(7) 0.6116(6) 0.170(3) Uani 1 1 d . . . . .
H24A H 0.297295 1.009803 0.570823 0.256 Uiso 1 1 calc R U . . .
H24B H 0.303518 1.120632 0.634781 0.256 Uiso 1 1 calc R U . . .
H24C H 0.315999 0.999427 0.665206 0.256 Uiso 1 1 calc R U . . .
C25 C 0.25287(8) 0.7214(4) 0.1389(3) 0.0935(14) Uani 1 1 d . . . . .
H25A H 0.253786 0.780145 0.188255 0.140 Uiso 1 1 calc R U . . .
H25B H 0.234722 0.710990 0.114797 0.140 Uiso 1 1 calc R U . . .
H25C H 0.263286 0.745557 0.087366 0.140 Uiso 1 1 calc R U . . .
C26 C 0.24638(9) 0.5716(6) 0.2612(4) 0.1177(19) Uani 1 1 d . . . . .
H26A H 0.252259 0.497471 0.287235 0.176 Uiso 1 1 calc R U . . .
H26B H 0.228201 0.565408 0.236304 0.176 Uiso 1 1 calc R U . . .
H26C H 0.247811 0.629774 0.311022 0.176 Uiso 1 1 calc R U . . .
C27 C 0.32494(17) 0.4769(5) 0.0378(4) 0.134(2) Uani 1 1 d . . . . .
H27A H 0.318896 0.550234 0.010642 0.201 Uiso 1 1 calc R U . . .
H27B H 0.322967 0.416951 -0.010410 0.201 Uiso 1 1 calc R U . . .
H27C H 0.343317 0.483454 0.060252 0.201 Uiso 1 1 calc R U . . .
C28 C 0.31794(13) 0.3263(4) 0.1608(4) 0.121(2) Uani 1 1 d . . . . .
H28A H 0.336976 0.325816 0.169839 0.182 Uiso 1 1 calc R U . . .
H28B H 0.312212 0.266181 0.115878 0.182 Uiso 1 1 calc R U . . .
H28C H 0.310514 0.312058 0.221301 0.182 Uiso 1 1 calc R U . . .
C29 C 0.39087(5) 0.5983(3) 0.3693(2) 0.0482(7) Uani 1 1 d . . . . .
C30 C 0.39082(6) 0.4770(3) 0.3753(2) 0.0521(7) Uani 1 1 d . . . . .
H30 H 0.374900 0.436852 0.378970 0.062 Uiso 1 1 calc R U . . .
C31 C 0.41457(6) 0.4161(3) 0.3756(2) 0.0527(8) Uani 1 1 d . . . . .
H31 H 0.414425 0.334783 0.378467 0.063 Uiso 1 1 calc R U . . .
C32 C 0.43857(6) 0.4746(3) 0.3717(2) 0.0518(8) Uani 1 1 d . . . . .
C33 C 0.43842(7) 0.5956(3) 0.3666(3) 0.0586(9) Uani 1 1 d . . . . .
H33 H 0.454373 0.635999 0.364851 0.070 Uiso 1 1 calc R U . . .
C34 C 0.41472(6) 0.6569(3) 0.3642(3) 0.0585(8) Uani 1 1 d . . . . .
H34 H 0.414830 0.738017 0.359011 0.070 Uiso 1 1 calc R U . . .
C35 C 0.46388(6) 0.4095(3) 0.3722(2) 0.0492(8) Uani 1 1 d . . . . .
C36 C 0.48589(6) 0.2384(3) 0.3721(2) 0.0550(8) Uani 1 1 d . . . . .
C37 C 0.50884(6) 0.4077(3) 0.3757(2) 0.0499(7) Uani 1 1 d . . . . .
C38 C 0.48544(7) 0.1097(4) 0.3714(3) 0.0696(11) Uani 1 1 d . . . . .
C39 C 0.46178(8) 0.0490(4) 0.3674(4) 0.0919(14) Uani 1 1 d . . . . .
H39 H 0.445813 0.089950 0.363827 0.110 Uiso 1 1 calc R U . . .
C40 C 0.46147(10) -0.0707(5) 0.3688(6) 0.138(3) Uani 1 1 d . . . . .
H40 H 0.445361 -0.110459 0.366781 0.165 Uiso 1 1 calc R U . . .
C41 C 0.48516(11) -0.1328(5) 0.3731(6) 0.155(3) Uani 1 1 d . . . . .
H41 H 0.484945 -0.214141 0.373689 0.186 Uiso 1 1 calc R U . . .
C42 C 0.50889(14) -0.0739(5) 0.3765(7) 0.147(3) Uani 1 1 d . . . . .
H42 H 0.524813 -0.115178 0.379079 0.177 Uiso 1 1 calc R U . . .
C43 C 0.50906(10) 0.0450(4) 0.3761(4) 0.0961(16) Uani 1 1 d . . . . .
H43 H 0.525235 0.084321 0.379012 0.115 Uiso 1 1 calc R U . . .
C44 C 0.53450(6) 0.4712(3) 0.3767(2) 0.0512(7) Uani 1 1 d . . . . .
C45 C 0.55814(7) 0.4091(3) 0.3760(3) 0.0583(9) Uani 1 1 d . . . . .
H45 H 0.557875 0.327810 0.374582 0.070 Uiso 1 1 calc R U . . .
C46 C 0.58214(7) 0.4683(4) 0.3775(3) 0.0660(9) Uani 1 1 d . . . . .
H46 H 0.597928 0.426375 0.377443 0.079 Uiso 1 1 calc R U . . .
C47 C 0.58279(8) 0.5874(4) 0.3790(3) 0.0711(10) Uani 1 1 d . . . . .
H47 H 0.598914 0.626818 0.378969 0.085 Uiso 1 1 calc R U . . .
C48 C 0.55944(8) 0.6487(4) 0.3807(3) 0.0810(12) Uani 1 1 d . . . . .
H48 H 0.559877 0.730014 0.382832 0.097 Uiso 1 1 calc R U . . .
C49 C 0.53541(8) 0.5919(3) 0.3792(3) 0.0671(10) Uani 1 1 d . . . . .
H49 H 0.519759 0.634712 0.379894 0.081 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.406(4) . ?
N1 C20 1.401(3) . ?
N1 C29 1.414(3) . ?
N2 C35 1.331(4) . ?
N2 C36 1.337(4) . ?
N3 C36 1.336(4) . ?
N3 C37 1.333(4) . ?
N4 C35 1.343(4) . ?
N4 C37 1.347(4) . ?
C1 C2 1.377(4) . ?
C1 C10 1.412(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.391(4) . ?
C3 C4 1.540(4) . ?
C3 C8 1.399(4) . ?
C4 C5 1.478(6) . ?
C4 C21 1.534(8) . ?
C4 C22 1.484(8) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.446(6) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.490(6) . ?
C7 C8 1.526(5) . ?
C7 C23 1.511(8) . ?
C7 C24 1.519(9) . ?
C8 C9 1.396(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.382(4) . ?
C10 C11 1.442(4) . ?
C11 C12 1.390(4) . ?
C11 C20 1.396(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.394(4) . ?
C13 C14 1.534(4) . ?
C13 C18 1.418(4) . ?
C14 C15 1.491(6) . ?
C14 C25 1.518(6) . ?
C14 C26 1.525(6) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.437(5) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.472(6) . ?
C17 C18 1.533(4) . ?
C17 C27 1.522(7) . ?
C17 C28 1.531(6) . ?
C18 C19 1.389(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.381(4) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.389(4) . ?
C29 C34 1.383(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.386(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.387(5) . ?
C32 C33 1.385(5) . ?
C32 C35 1.478(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.384(5) . ?
C34 H34 0.9300 . ?
C36 C38 1.471(5) . ?
C37 C44 1.483(5) . ?
C38 C39 1.379(6) . ?
C38 C43 1.400(6) . ?
C39 H39 0.9300 . ?
C39 C40 1.368(7) . ?
C40 H40 0.9300 . ?
C40 C41 1.388(7) . ?
C41 H41 0.9300 . ?
C41 C42 1.371(8) . ?
C42 H42 0.9300 . ?
C42 C43 1.359(8) . ?
C43 H43 0.9300 . ?
C44 C45 1.388(5) . ?
C44 C49 1.380(5) . ?
C45 H45 0.9300 . ?
C45 C46 1.386(5) . ?
C46 H46 0.9300 . ?
C46 C47 1.361(6) . ?
C47 H47 0.9300 . ?
C47 C48 1.373(6) . ?
C48 H48 0.9300 . ?
C48 C49 1.374(5) . ?
C49 H49 0.9300 . ?

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
C1 N1 C29 125.7(2) . . ?
C20 N1 C1 107.9(2) . . ?
C20 N1 C29 126.4(2) . . ?
C35 N2 C36 114.9(3) . . ?
C37 N3 C36 115.2(3) . . ?
C35 N4 C37 114.8(3) . . ?
N1 C1 C10 108.5(2) . . ?
C2 C1 N1 130.3(3) . . ?
C2 C1 C10 121.1(3) . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 120.0(3) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 C4 117.4(3) . . ?
C2 C3 C8 119.9(3) . . ?
C8 C3 C4 122.6(3) . . ?
C5 C4 C3 111.7(3) . . ?
C5 C4 C21 105.6(5) . . ?
C5 C4 C22 111.3(5) . . ?
C21 C4 C3 109.0(4) . . ?
C22 C4 C3 110.9(4) . . ?
C22 C4 C21 108.0(5) . . ?
C4 C5 H5A 107.2 . . ?
C4 C5 H5B 107.2 . . ?
H5A C5 H5B 106.8 . . ?
C6 C5 C4 120.5(5) . . ?
C6 C5 H5A 107.2 . . ?
C6 C5 H5B 107.2 . . ?
C5 C6 H6A 107.8 . . ?
C5 C6 H6B 107.8 . . ?
C5 C6 C7 118.2(5) . . ?
H6A C6 H6B 107.1 . . ?
C7 C6 H6A 107.8 . . ?
C7 C6 H6B 107.8 . . ?
C6 C7 C8 111.8(3) . . ?
C6 C7 C23 106.2(5) . . ?
C6 C7 C24 111.9(5) . . ?
C23 C7 C8 110.0(4) . . ?
C23 C7 C24 107.1(5) . . ?
C24 C7 C8 109.6(4) . . ?
C3 C8 C7 122.8(3) . . ?
C9 C8 C3 119.2(3) . . ?
C9 C8 C7 118.1(3) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 C8 121.6(3) . . ?
C10 C9 H9 119.2 . . ?
C1 C10 C11 107.0(2) . . ?
C9 C10 C1 118.0(3) . . ?
C9 C10 C11 135.0(3) . . ?
C12 C11 C10 134.3(3) . . ?
C12 C11 C20 118.4(2) . . ?
C20 C11 C10 107.3(2) . . ?
C11 C12 H12 119.2 . . ?
C11 C12 C13 121.7(3) . . ?
C13 C12 H12 119.2 . . ?
C12 C13 C14 118.5(3) . . ?
C12 C13 C18 118.5(3) . . ?
C18 C13 C14 122.9(3) . . ?
C15 C14 C13 111.9(3) . . ?
C15 C14 C25 105.5(4) . . ?
C15 C14 C26 111.2(5) . . ?
C25 C14 C13 111.7(3) . . ?
C25 C14 C26 107.5(4) . . ?
C26 C14 C13 108.9(3) . . ?
C14 C15 H15A 107.0 . . ?
C14 C15 H15B 107.0 . . ?
H15A C15 H15B 106.7 . . ?
C16 C15 C14 121.4(4) . . ?
C16 C15 H15A 107.0 . . ?
C16 C15 H15B 107.0 . . ?
C15 C16 H16A 106.8 . . ?
C15 C16 H16B 106.8 . . ?
C15 C16 C17 122.2(5) . . ?
H16A C16 H16B 106.6 . . ?
C17 C16 H16A 106.8 . . ?
C17 C16 H16B 106.8 . . ?
C16 C17 C18 112.5(3) . . ?
C16 C17 C27 111.3(5) . . ?
C16 C17 C28 105.7(5) . . ?
C27 C17 C18 108.4(3) . . ?
C27 C17 C28 108.2(4) . . ?
C28 C17 C18 110.7(3) . . ?
C13 C18 C17 122.3(3) . . ?
C19 C18 C13 119.9(3) . . ?
C19 C18 C17 117.8(3) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.0(3) . . ?
C20 C19 H19 120.0 . . ?
C11 C20 N1 109.3(2) . . ?
C19 C20 N1 129.5(3) . . ?
C19 C20 C11 121.2(3) . . ?
C4 C21 H21A 109.5 . . ?
C4 C21 H21B 109.5 . . ?
C4 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C4 C22 H22A 109.5 . . ?
C4 C22 H22B 109.5 . . ?
C4 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C7 C23 H23A 109.5 . . ?
C7 C23 H23B 109.5 . . ?
C7 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C7 C24 H24A 109.5 . . ?
C7 C24 H24B 109.5 . . ?
C7 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C14 C25 H25A 109.5 . . ?
C14 C25 H25B 109.5 . . ?
C14 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C14 C26 H26A 109.5 . . ?
C14 C26 H26B 109.5 . . ?
C14 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C17 C27 H27A 109.5 . . ?
C17 C27 H27B 109.5 . . ?
C17 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C17 C28 H28A 109.5 . . ?
C17 C28 H28B 109.5 . . ?
C17 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 N1 121.0(3) . . ?
C34 C29 N1 119.6(3) . . ?
C34 C29 C30 119.4(3) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 C29 119.8(3) . . ?
C31 C30 H30 120.1 . . ?
C30 C31 H31 119.5 . . ?
C30 C31 C32 120.9(3) . . ?
C32 C31 H31 119.5 . . ?
C31 C32 C35 120.9(3) . . ?
C33 C32 C31 118.8(3) . . ?
C33 C32 C35 120.3(3) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.6(3) . . ?
C34 C33 H33 119.7 . . ?
C29 C34 C33 120.5(3) . . ?
C29 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
N2 C35 N4 125.2(3) . . ?
N2 C35 C32 117.2(3) . . ?
N4 C35 C32 117.6(3) . . ?
N2 C36 C38 117.1(3) . . ?
N3 C36 N2 125.2(3) . . ?
N3 C36 C38 117.7(3) . . ?
N3 C37 N4 124.7(3) . . ?
N3 C37 C44 117.7(3) . . ?
N4 C37 C44 117.7(3) . . ?
C39 C38 C36 121.1(3) . . ?
C39 C38 C43 117.9(5) . . ?
C43 C38 C36 121.0(4) . . ?
C38 C39 H39 119.6 . . ?
C40 C39 C38 120.9(4) . . ?
C40 C39 H39 119.6 . . ?
C39 C40 H40 120.0 . . ?
C39 C40 C41 120.1(4) . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 120.1 . . ?
C42 C41 C40 119.8(6) . . ?
C42 C41 H41 120.1 . . ?
C41 C42 H42 120.1 . . ?
C43 C42 C41 119.7(5) . . ?
C43 C42 H42 120.1 . . ?
C38 C43 H43 119.2 . . ?
C42 C43 C38 121.5(4) . . ?
C42 C43 H43 119.2 . . ?
C45 C44 C37 120.0(3) . . ?
C49 C44 C37 121.1(3) . . ?
C49 C44 C45 118.9(3) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 C44 120.0(4) . . ?
C46 C45 H45 120.0 . . ?
C45 C46 H46 119.7 . . ?
C47 C46 C45 120.6(4) . . ?
C47 C46 H46 119.7 . . ?
C46 C47 H47 120.3 . . ?
C46 C47 C48 119.4(4) . . ?
C48 C47 H47 120.3 . . ?
C47 C48 H48 119.5 . . ?
C47 C48 C49 121.0(4) . . ?
C49 C48 H48 119.5 . . ?
C44 C49 H49 120.0 . . ?
C48 C49 C44 120.0(3) . . ?
C48 C49 H49 120.0 . . ?

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 -178.8(3) . . . . ?
N1 C1 C10 C9 -178.9(3) . . . . ?
N1 C1 C10 C11 2.0(3) . . . . ?
N1 C29 C30 C31 179.5(3) . . . . ?
N1 C29 C34 C33 179.1(3) . . . . ?
N2 C36 C38 C39 1.3(6) . . . . ?
N2 C36 C38 C43 -177.7(4) . . . . ?
N3 C36 C38 C39 -179.1(4) . . . . ?
N3 C36 C38 C43 1.9(6) . . . . ?
N3 C37 C44 C45 0.3(4) . . . . ?
N3 C37 C44 C49 -179.1(3) . . . . ?
N4 C37 C44 C45 -179.2(3) . . . . ?
N4 C37 C44 C49 1.5(4) . . . . ?
C1 N1 C20 C11 -0.2(3) . . . . ?
C1 N1 C20 C19 177.2(3) . . . . ?
C1 N1 C29 C30 134.1(3) . . . . ?
C1 N1 C29 C34 -46.2(4) . . . . ?
C1 C2 C3 C4 176.8(4) . . . . ?
C1 C2 C3 C8 -1.0(5) . . . . ?
C1 C10 C11 C12 176.0(3) . . . . ?
C1 C10 C11 C20 -2.1(3) . . . . ?
C2 C1 C10 C9 5.0(4) . . . . ?
C2 C1 C10 C11 -174.1(3) . . . . ?
C2 C3 C4 C5 -176.5(5) . . . . ?
C2 C3 C4 C21 -60.1(5) . . . . ?
C2 C3 C4 C22 58.7(6) . . . . ?
C2 C3 C8 C7 -175.8(4) . . . . ?
C2 C3 C8 C9 4.1(5) . . . . ?
C3 C4 C5 C6 -26.1(10) . . . . ?
C3 C8 C9 C10 -2.7(5) . . . . ?
C4 C3 C8 C7 6.5(6) . . . . ?
C4 C3 C8 C9 -173.6(4) . . . . ?
C4 C5 C6 C7 44.4(11) . . . . ?
C5 C6 C7 C8 -33.1(9) . . . . ?
C5 C6 C7 C23 -153.1(7) . . . . ?
C5 C6 C7 C24 90.3(8) . . . . ?
C6 C7 C8 C3 8.9(7) . . . . ?
C6 C7 C8 C9 -171.0(5) . . . . ?
C7 C8 C9 C10 177.2(4) . . . . ?
C8 C3 C4 C5 1.2(7) . . . . ?
C8 C3 C4 C21 117.6(5) . . . . ?
C8 C3 C4 C22 -123.6(5) . . . . ?
C8 C9 C10 C1 -1.8(5) . . . . ?
C8 C9 C10 C11 177.0(3) . . . . ?
C9 C10 C11 C12 -2.9(6) . . . . ?
C9 C10 C11 C20 179.0(3) . . . . ?
C10 C1 C2 C3 -3.7(5) . . . . ?
C10 C11 C12 C13 -179.8(3) . . . . ?
C10 C11 C20 N1 1.5(3) . . . . ?
C10 C11 C20 C19 -176.2(3) . . . . ?
C11 C12 C13 C14 176.0(3) . . . . ?
C11 C12 C13 C18 -2.4(4) . . . . ?
C12 C11 C20 N1 -177.0(2) . . . . ?
C12 C11 C20 C19 5.3(4) . . . . ?
C12 C13 C14 C15 169.2(5) . . . . ?
C12 C13 C14 C25 51.1(4) . . . . ?
C12 C13 C14 C26 -67.4(4) . . . . ?
C12 C13 C18 C17 -173.9(3) . . . . ?
C12 C13 C18 C19 3.5(5) . . . . ?
C13 C14 C15 C16 23.6(10) . . . . ?
C13 C18 C19 C20 -0.2(5) . . . . ?
C14 C13 C18 C17 7.8(5) . . . . ?
C14 C13 C18 C19 -174.9(3) . . . . ?
C14 C15 C16 C17 -31.5(14) . . . . ?
C15 C16 C17 C18 23.4(11) . . . . ?
C15 C16 C17 C27 -98.5(9) . . . . ?
C15 C16 C17 C28 144.2(8) . . . . ?
C16 C17 C18 C13 -11.9(6) . . . . ?
C16 C17 C18 C19 170.7(5) . . . . ?
C17 C18 C19 C20 177.3(3) . . . . ?
C18 C13 C14 C15 -12.5(6) . . . . ?
C18 C13 C14 C25 -130.5(4) . . . . ?
C18 C13 C14 C26 110.9(4) . . . . ?
C18 C19 C20 N1 178.5(3) . . . . ?
C18 C19 C20 C11 -4.3(5) . . . . ?
C20 N1 C1 C2 174.5(3) . . . . ?
C20 N1 C1 C10 -1.1(3) . . . . ?
C20 N1 C29 C30 -46.1(4) . . . . ?
C20 N1 C29 C34 133.6(3) . . . . ?
C20 C11 C12 C13 -1.9(4) . . . . ?
C21 C4 C5 C6 -144.5(7) . . . . ?
C22 C4 C5 C6 98.5(8) . . . . ?
C23 C7 C8 C3 126.6(5) . . . . ?
C23 C7 C8 C9 -53.3(6) . . . . ?
C24 C7 C8 C3 -115.8(5) . . . . ?
C24 C7 C8 C9 64.3(6) . . . . ?
C25 C14 C15 C16 145.3(8) . . . . ?
C26 C14 C15 C16 -98.4(9) . . . . ?
C27 C17 C18 C13 111.7(5) . . . . ?
C27 C17 C18 C19 -65.8(5) . . . . ?
C28 C17 C18 C13 -129.9(4) . . . . ?
C28 C17 C18 C19 52.7(5) . . . . ?
C29 N1 C1 C2 -5.7(5) . . . . ?
C29 N1 C1 C10 178.7(3) . . . . ?
C29 N1 C20 C11 180.0(3) . . . . ?
C29 N1 C20 C19 -2.6(5) . . . . ?
C29 C30 C31 C32 1.1(5) . . . . ?
C30 C29 C34 C33 -1.2(5) . . . . ?
C30 C31 C32 C33 -0.6(5) . . . . ?
C30 C31 C32 C35 180.0(3) . . . . ?
C31 C32 C33 C34 -0.8(5) . . . . ?
C31 C32 C35 N2 3.8(5) . . . . ?
C31 C32 C35 N4 -175.4(3) . . . . ?
C32 C33 C34 C29 1.7(5) . . . . ?
C33 C32 C35 N2 -175.7(3) . . . . ?
C33 C32 C35 N4 5.1(5) . . . . ?
C34 C29 C30 C31 -0.2(5) . . . . ?
C35 N2 C36 N3 -0.1(5) . . . . ?
C35 N2 C36 C38 179.6(3) . . . . ?
C35 N4 C37 N3 -0.8(4) . . . . ?
C35 N4 C37 C44 178.6(3) . . . . ?
C35 C32 C33 C34 178.7(3) . . . . ?
C36 N2 C35 N4 -0.3(5) . . . . ?
C36 N2 C35 C32 -179.4(3) . . . . ?
C36 N3 C37 N4 0.5(5) . . . . ?
C36 N3 C37 C44 -178.9(3) . . . . ?
C36 C38 C39 C40 -178.6(5) . . . . ?
C36 C38 C43 C42 179.3(6) . . . . ?
C37 N3 C36 N2 0.0(5) . . . . ?
C37 N3 C36 C38 -179.7(3) . . . . ?
C37 N4 C35 N2 0.7(5) . . . . ?
C37 N4 C35 C32 179.8(3) . . . . ?
C37 C44 C45 C46 -179.6(3) . . . . ?
C37 C44 C49 C48 179.6(3) . . . . ?
C38 C39 C40 C41 -0.7(10) . . . . ?
C39 C38 C43 C42 0.2(8) . . . . ?
C39 C40 C41 C42 0.3(13) . . . . ?
C40 C41 C42 C43 0.3(14) . . . . ?
C41 C42 C43 C38 -0.6(11) . . . . ?
C43 C38 C39 C40 0.4(8) . . . . ?
C44 C45 C46 C47 -0.4(5) . . . . ?
C45 C44 C49 C48 0.2(5) . . . . ?
C45 C46 C47 C48 1.0(6) . . . . ?
C46 C47 C48 C49 -1.1(7) . . . . ?
C47 C48 C49 C44 0.4(6) . . . . ?
C49 C44 C45 C46 -0.3(5) . . . . ?

_olex2_submission_original_sample_id Cr2-L-TRZ
_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 1.402
_oxdiff_exptl_absorpt_empirical_full_min 0.680
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.7998 63657 70194 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.2002 63110 70194 nmt 0.9994 -0.0015 0.5159 0.0000 -0.9998 0.0001 0.0000
0.0001 -0.9997

_twin_special_details            
;
Component 2 rotated by 179.9942° 
around [1.00 0.00 0.00] (reciprocal) or [0.97 -0.00 0.25] (direct)
;
####################################################################### 
# 
# 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_20231120_auto
_audit_block_doi                 10.5517/ccdc.csd.cc2jhl5t
_database_code_depnum_ccdc_archive 'CCDC 2338676'
loop_
_audit_author_name
_audit_author_address
'Yoon Mi Choi'
;Chemical analysis center  Korea Research Institute of Chemical Technology
South Korea
;
_audit_update_record             
;
2024-03-11 deposited with the CCDC.	2024-06-17 downloaded from the CCDC.
;
_audit_creation_date             2024-03-11
_audit_creation_method           
;
Olex2 1.5-ac5-018
(compiled 2021.09.08 svn.r13c46975 for Rigaku Oxford Diffraction, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        CyCzTrz
_chemical_formula_moiety         'C41 H36 N4'
_chemical_formula_sum            'C41 H36 N4'
_chemical_formula_weight         584.74
_chemical_melting_point          ?
_chemical_oxdiff_formula         C41H36N4
_chemical_oxdiff_usercomment     Cz1-L-TRZ
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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   29.4245(2)
_cell_length_b                   10.91670(10)
_cell_length_c                   22.6136(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.6250(10)
_cell_angle_gamma                90
_cell_volume                     7249.37(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    22995
_cell_measurement_temperature    298
_cell_measurement_theta_max      77.4800
_cell_measurement_theta_min      4.3070
_shelx_estimated_absorpt_T_max   0.971
_shelx_estimated_absorpt_T_min   0.944
_exptl_absorpt_coefficient_mu    0.486
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94003
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.121a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.072
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2480
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            59727
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.847
_diffrn_reflns_theta_min         3.010
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      298
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -75.00  26.00   0.50    1.71    --  -47.10  86.00  46.00  202
  2  ω    -21.00  75.00   0.50    1.71    --   47.10 -86.00 -72.00  192
  3  ω   -116.00 -15.00   0.50    6.85    --  -88.50  86.00  46.00  202
  4  ω   -160.00 -79.00   0.50    6.85    --  -88.50 -86.00 -72.00  162
  5  ω     37.00 138.00   0.50    6.85    --  109.50 -86.00 -72.00  202
  6  ω    101.00 156.00   0.50    6.85    --  109.50  86.00  46.00  110
  7  ω    -14.00  26.00   0.50    1.71    --  -47.10  19.00 -30.00   80
  8  ω    -26.00  -1.00   0.50    1.71    --  -47.10  19.00  30.00   50
  9  ω   -104.00 -78.00   0.50    1.71    --  -47.10-125.00-180.00   52
 10  ω   -104.00 -73.00   0.50    1.71    --  -47.10-125.00  90.00   62
 11  ω   -102.00 -73.00   0.50    1.71    --  -47.10-125.00   0.00   58
 12  ω     42.00 119.00   0.50    1.71    --   47.10  57.00  90.00  154
 13  ω    -24.00  26.00   0.50    1.71    --   47.10 -19.00 -60.00  100
 14  ω    -50.00 -20.00   0.50    6.85    --  -88.50  45.00-120.00   60
 15  ω     42.00  69.00   0.50    6.85    --  109.50 -61.00-180.00   54
 16  ω     37.00  63.00   0.50    6.85    --  109.50 -61.00 150.00   52
 17  ω     42.00  68.00   0.50    6.85    --  109.50 -61.00  60.00   52
 18  ω     96.00 144.00   0.50    6.85    --  109.50  61.00   0.00   96
 19  ω     38.00  69.00   0.50    6.85    --  109.50 -61.00  30.00   62
 20  ω     91.00 151.00   0.50    6.85    --  109.50  77.00 -60.00  120
 21  ω     93.00 148.00   0.50    6.85    --  109.50  61.00 -30.00  110
 22  ω     37.00  66.00   0.50    6.85    --  109.50 -61.00 -30.00   58
 23  ω     95.00 140.00   0.50    6.85    --  109.50 125.00  90.00   90
 24  ω     98.00 125.00   0.50    6.85    --  109.50  61.00  90.00   54
 25  ω    122.00 156.00   0.50    6.85    --  109.50  15.00-150.00   68
 26  ω     47.00  86.00   0.50    6.85    --  109.50-149.00  93.33   78
 27  ω     92.00 129.00   0.50    6.85    --  109.50-149.00  93.33   74
 28  ω     37.00  62.00   0.50    6.85    --  109.50 -61.00  90.00   50
 29  ω     39.00  71.00   0.50    6.85    --  109.50 -95.00 -90.00   64
 30  ω     79.00 105.00   0.50    6.85    --  109.50 -95.00 -90.00   52
 31  ω     39.00  65.00   0.50    6.85    --  109.50-102.00 149.74   52
 32  ω     67.00 107.00   0.50    6.85    --  109.50-102.00 149.74   80
 33  ω     80.00 105.00   0.50    6.85    --  109.50 -77.00 -60.00   50
 34  ω     95.00 155.00   0.50    6.85    --  109.50 125.00   0.00  120
 35  ω    105.00 138.00   0.50    6.85    --  109.50 125.00 120.00   66
 36  ω    100.00 156.00   0.50    6.85    --  109.50  61.00 -60.00  112
 37  ω    107.00 156.00   0.50    6.85    --  109.50  15.00-120.00   98
 38  ω     39.00  68.00   0.50    6.85    --  109.50 -61.00-150.00   58
 39  ω    124.00 149.00   0.50    6.85    --  109.50  77.00 -30.00   50
 40  ω     89.00 115.00   0.50    6.85    --  109.50  77.00 -30.00   52
 41  ω     95.00 131.00   0.50    6.85    --  109.50 125.00  60.00   72
 42  ω     38.00  74.00   0.50    6.85    --  109.50 -77.00 -60.00   72
 43  ω     96.00 148.00   0.50    6.85    --  109.50  15.00 150.00  104
 44  ω     55.00  83.00   0.50    6.85    --  109.50-101.00  79.02   56
 45  ω     86.00 156.00   0.50    6.85    --  109.50  77.00 150.00  140
 46  ω     87.00 117.00   0.50    6.85    --  109.50  77.00-120.00   60
 47  ω    131.00 156.00   0.50    6.85    --  109.50  77.00-120.00   50
 48  ω    101.00 152.00   0.50    6.85    --  109.50  77.00 120.00  102
 49  ω     40.00  66.00   0.50    6.85    --  109.50 -77.00-180.00   52
 50  ω     44.00  69.00   0.50    6.85    --  109.50-125.00   0.00   50
 51  ω     79.00 108.00   0.50    6.85    --  109.50-125.00   0.00   58
 52  ω     59.00 122.00   0.50    6.85    --  109.50-140.00 148.04  126
 53  ω     37.00  71.00   0.50    6.85    --  109.50 -61.00 -60.00   68
 54  ω     46.00 108.00   0.50    6.85    --  109.50-125.00  60.00  124
 55  ω     95.00 120.00   0.50    6.85    --  109.50  15.00-150.00   50
 56  ω     98.00 124.00   0.50    6.85    --  109.50  45.00 -60.00   52
 57  ω     41.00  67.00   0.50    6.85    --  109.50 -77.00 -30.00   52
 58  ω     48.00  95.00   0.50    6.85    --  109.50 -77.00   0.00   94
 59  ω    118.00 144.00   0.50    6.85    --  109.50  30.00 150.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0261898000
_diffrn_orient_matrix_UB_12      -0.1218936000
_diffrn_orient_matrix_UB_13      -0.0065406000
_diffrn_orient_matrix_UB_21      -0.0243101000
_diffrn_orient_matrix_UB_22      0.0287752000
_diffrn_orient_matrix_UB_23      0.0567580000
_diffrn_orient_matrix_UB_31      -0.0384080000
_diffrn_orient_matrix_UB_32      0.0650275000
_diffrn_orient_matrix_UB_33      -0.0373600000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6495
_reflns_number_total             7685
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5-ac5-018 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-018 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       0.00011(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         7685
_refine_ls_number_restraints     139
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0538
_refine_ls_restrained_S_all      1.109
_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)+(0.0878P)²+2.9126P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1570
_refine_ls_wR_factor_ref         0.1623
_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. Restrained distances
 C12-C11
 1.54 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
C9 \\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C17 \\sim C18 \\sim
C19 \\sim C20: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
4. Rigid body (RIGU) restrains
 C9, C10, C11, C12, C13, C14, C17, C18, C19, C20
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C15(H15), C22(H22), C23(H23),
 C25(H25), C26(H26), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C37(H37),
  C38(H38), C39(H39), C40(H40), C41(H41)
5.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.31141(4) 0.82121(10) 0.39649(6) 0.0436(3) Uani 1 1 d . . . . .
N2 N 0.52216(4) 0.65801(11) 0.44123(6) 0.0479(3) Uani 1 1 d . . . . .
N3 N 0.56419(4) 0.47214(11) 0.43894(6) 0.0487(3) Uani 1 1 d . . . . .
N4 N 0.48450(4) 0.47119(11) 0.41673(7) 0.0509(3) Uani 1 1 d . . . . .
C1 C 0.27148(4) 0.76373(12) 0.41247(7) 0.0414(3) Uani 1 1 d . . . . .
C2 C 0.26580(5) 0.64956(13) 0.43794(8) 0.0499(4) Uani 1 1 d . . . . .
H2 H 0.290447 0.597552 0.445995 0.060 Uiso 1 1 calc R U . . .
C3 C 0.22238(5) 0.61581(15) 0.45091(8) 0.0552(4) Uani 1 1 d . . . . .
H3 H 0.217766 0.539634 0.467935 0.066 Uiso 1 1 calc R U . . .
C4 C 0.18535(5) 0.69307(16) 0.43910(8) 0.0560(4) Uani 1 1 d . . . . .
H4 H 0.156379 0.667513 0.447831 0.067 Uiso 1 1 calc R U . . .
C5 C 0.19115(5) 0.80726(14) 0.41456(7) 0.0488(3) Uani 1 1 d . . . . .
H5 H 0.166334 0.858842 0.406822 0.059 Uiso 1 1 calc R U . . .
C6 C 0.23459(4) 0.84407(12) 0.40159(6) 0.0411(3) Uani 1 1 d . . . . .
C7 C 0.25282(4) 0.95481(12) 0.37739(6) 0.0402(3) Uani 1 1 d . . . . .
C8 C 0.23316(5) 1.06308(13) 0.35590(7) 0.0452(3) Uani 1 1 d . . . . .
H8 H 0.202165 1.076058 0.359047 0.054 Uiso 1 1 calc R U . . .
C9 C 0.25891(5) 1.15200(12) 0.32987(7) 0.0460(3) Uani 1 1 d . U . . .
C10 C 0.23470(7) 1.26909(15) 0.30673(8) 0.0602(4) Uani 1 1 d . U . . .
C11 C 0.26706(11) 1.3594(3) 0.2859(2) 0.1456(16) Uani 1 1 d D U . . .
H11A H 0.251401 1.402830 0.253143 0.175 Uiso 1 1 calc R U . . .
H11B H 0.272382 1.418531 0.317560 0.175 Uiso 1 1 calc R U . . .
C12 C 0.31005(10) 1.3267(3) 0.2670(2) 0.1443(16) Uani 1 1 d D U . . .
H12A H 0.329410 1.398247 0.272500 0.173 Uiso 1 1 calc R U . . .
H12B H 0.306218 1.312351 0.224681 0.173 Uiso 1 1 calc R U . . .
C13 C 0.33617(7) 1.22129(15) 0.29290(9) 0.0616(4) Uani 1 1 d . U . . .
C14 C 0.30595(5) 1.13134(13) 0.32437(7) 0.0461(3) Uani 1 1 d . U . . .
C15 C 0.32609(5) 1.02401(13) 0.34747(7) 0.0451(3) Uani 1 1 d . . . . .
H15 H 0.357135 1.010863 0.344938 0.054 Uiso 1 1 calc R U . . .
C16 C 0.29980(4) 0.93760(12) 0.37406(6) 0.0396(3) Uani 1 1 d . . . . .
C17 C 0.21060(11) 1.3301(2) 0.35577(12) 0.1021(9) Uani 1 1 d . U . . .
H17A H 0.186871 1.277312 0.368107 0.153 Uiso 1 1 calc R U . . .
H17B H 0.197595 1.406096 0.341661 0.153 Uiso 1 1 calc R U . . .
H17C H 0.231991 1.345598 0.388739 0.153 Uiso 1 1 calc R U . . .
C18 C 0.20004(12) 1.2359(3) 0.25682(14) 0.1235(12) Uani 1 1 d . U . . .
H18A H 0.214672 1.189834 0.227252 0.185 Uiso 1 1 calc R U . . .
H18B H 0.187247 1.309368 0.239405 0.185 Uiso 1 1 calc R U . . .
H18C H 0.176254 1.187421 0.272211 0.185 Uiso 1 1 calc R U . . .
C19 C 0.37464(10) 1.2650(3) 0.33534(13) 0.1064(10) Uani 1 1 d . U . . .
H19A H 0.362596 1.316384 0.365031 0.160 Uiso 1 1 calc R U . . .
H19B H 0.396124 1.310604 0.313916 0.160 Uiso 1 1 calc R U . . .
H19C H 0.389580 1.195560 0.353988 0.160 Uiso 1 1 calc R U . . .
C20 C 0.35730(13) 1.1580(3) 0.24126(14) 0.1235(12) Uani 1 1 d . U . . .
H20A H 0.376609 1.092477 0.255987 0.185 Uiso 1 1 calc R U . . .
H20B H 0.374993 1.216075 0.220621 0.185 Uiso 1 1 calc R U . . .
H20C H 0.333602 1.125544 0.214606 0.185 Uiso 1 1 calc R U . . .
C21 C 0.35540(4) 0.76779(12) 0.40138(7) 0.0421(3) Uani 1 1 d . . . . .
C22 C 0.39260(5) 0.83225(13) 0.42655(7) 0.0463(3) Uani 1 1 d . . . . .
H22 H 0.388989 0.912802 0.438789 0.056 Uiso 1 1 calc R U . . .
C23 C 0.43490(5) 0.77697(13) 0.43345(7) 0.0472(3) Uani 1 1 d . . . . .
H23 H 0.459654 0.821071 0.449807 0.057 Uiso 1 1 calc R U . . .
C24 C 0.44075(5) 0.65612(13) 0.41615(7) 0.0451(3) Uani 1 1 d . . . . .
C25 C 0.40339(5) 0.59303(14) 0.39018(8) 0.0506(4) Uani 1 1 d . . . . .
H25 H 0.406895 0.512414 0.377989 0.061 Uiso 1 1 calc R U . . .
C26 C 0.36138(5) 0.64840(13) 0.38234(8) 0.0492(4) Uani 1 1 d . . . . .
H26 H 0.336950 0.605635 0.364236 0.059 Uiso 1 1 calc R U . . .
C27 C 0.48508(5) 0.59240(13) 0.42512(7) 0.0455(3) Uani 1 1 d . . . . .
C28 C 0.56073(5) 0.59264(13) 0.44853(7) 0.0451(3) Uani 1 1 d . . . . .
C29 C 0.52495(5) 0.41583(13) 0.42328(7) 0.0460(3) Uani 1 1 d . . . . .
C30 C 0.60276(5) 0.65896(13) 0.46974(7) 0.0454(3) Uani 1 1 d . . . . .
C31 C 0.60314(5) 0.78613(14) 0.47442(9) 0.0573(4) Uani 1 1 d . . . . .
H31 H 0.577040 0.830563 0.463183 0.069 Uiso 1 1 calc R U . . .
C32 C 0.64206(6) 0.84675(15) 0.49567(9) 0.0613(4) Uani 1 1 d . . . . .
H32 H 0.642032 0.931781 0.498169 0.074 Uiso 1 1 calc R U . . .
C33 C 0.68076(6) 0.78272(16) 0.51311(8) 0.0579(4) Uani 1 1 d . . . . .
H33 H 0.706660 0.823779 0.528160 0.069 Uiso 1 1 calc R U . . .
C34 C 0.68080(6) 0.65666(16) 0.50808(9) 0.0617(5) Uani 1 1 d . . . . .
H34 H 0.707093 0.612830 0.519067 0.074 Uiso 1 1 calc R U . . .
C35 C 0.64212(5) 0.59512(15) 0.48688(8) 0.0541(4) Uani 1 1 d . . . . .
H35 H 0.642498 0.510133 0.484074 0.065 Uiso 1 1 calc R U . . .
C36 C 0.52541(5) 0.28187(13) 0.41292(8) 0.0507(4) Uani 1 1 d . . . . .
C37 C 0.56496(6) 0.22124(16) 0.40084(11) 0.0673(5) Uani 1 1 d . . . . .
H37 H 0.592031 0.264819 0.399491 0.081 Uiso 1 1 calc R U . . .
C38 C 0.56467(7) 0.09669(18) 0.39077(13) 0.0820(7) Uani 1 1 d . . . . .
H38 H 0.591402 0.056947 0.382093 0.098 Uiso 1 1 calc R U . . .
C39 C 0.52512(7) 0.03130(17) 0.39350(13) 0.0867(7) Uani 1 1 d . . . . .
H39 H 0.524891 -0.052650 0.386514 0.104 Uiso 1 1 calc R U . . .
C40 C 0.48580(7) 0.09048(18) 0.40663(15) 0.0924(8) Uani 1 1 d . . . . .
H40 H 0.459046 0.045969 0.409196 0.111 Uiso 1 1 calc R U . . .
C41 C 0.48565(6) 0.21505(16) 0.41603(11) 0.0709(5) Uani 1 1 d . . . . .
H41 H 0.458789 0.254398 0.424478 0.085 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 C1 1.3994(17) . ?
N1 C16 1.4023(16) . ?
N1 C21 1.4178(17) . ?
N2 C27 1.3362(18) . ?
N2 C28 1.3420(18) . ?
N3 C28 1.3382(19) . ?
N3 C29 1.3360(18) . ?
N4 C27 1.3367(19) . ?
N4 C29 1.3348(17) . ?
C1 C2 1.388(2) . ?
C1 C6 1.4050(18) . ?
C2 H2 0.9300 . ?
C2 C3 1.379(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.390(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.379(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.389(2) . ?
C6 C7 1.4442(19) . ?
C7 C8 1.3902(19) . ?
C7 C16 1.4018(18) . ?
C8 H8 0.9300 . ?
C8 C9 1.385(2) . ?
C9 C10 1.539(2) . ?
C9 C14 1.415(2) . ?
C10 C11 1.469(3) . ?
C10 C17 1.508(3) . ?
C10 C18 1.516(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.406(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.483(3) . ?
C13 C14 1.530(2) . ?
C13 C19 1.514(3) . ?
C13 C20 1.523(3) . ?
C14 C15 1.399(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.381(2) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.392(2) . ?
C21 C26 1.387(2) . ?
C22 H22 0.9300 . ?
C22 C23 1.3832(19) . ?
C23 H23 0.9300 . ?
C23 C24 1.390(2) . ?
C24 C25 1.395(2) . ?
C24 C27 1.4809(18) . ?
C25 H25 0.9300 . ?
C25 C26 1.3773(19) . ?
C26 H26 0.9300 . ?
C28 C30 1.4862(19) . ?
C29 C36 1.481(2) . ?
C30 C31 1.392(2) . ?
C30 C35 1.386(2) . ?
C31 H31 0.9300 . ?
C31 C32 1.382(2) . ?
C32 H32 0.9300 . ?
C32 C33 1.372(2) . ?
C33 H33 0.9300 . ?
C33 C34 1.381(2) . ?
C34 H34 0.9300 . ?
C34 C35 1.381(2) . ?
C35 H35 0.9300 . ?
C36 C37 1.381(2) . ?
C36 C41 1.384(2) . ?
C37 H37 0.9300 . ?
C37 C38 1.378(3) . ?
C38 H38 0.9300 . ?
C38 C39 1.370(3) . ?
C39 H39 0.9300 . ?
C39 C40 1.374(3) . ?
C40 H40 0.9300 . ?
C40 C41 1.376(3) . ?
C41 H41 0.9300 . ?

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
C1 N1 C16 108.08(10) . . ?
C1 N1 C21 124.95(11) . . ?
C16 N1 C21 126.96(11) . . ?
C27 N2 C28 114.72(12) . . ?
C29 N3 C28 114.96(12) . . ?
C29 N4 C27 115.41(12) . . ?
N1 C1 C6 109.07(12) . . ?
C2 C1 N1 129.43(12) . . ?
C2 C1 C6 121.42(13) . . ?
C1 C2 H2 121.1 . . ?
C3 C2 C1 117.77(14) . . ?
C3 C2 H2 121.1 . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.49(14) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.67(14) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 120.5 . . ?
C4 C5 C6 119.04(14) . . ?
C6 C5 H5 120.5 . . ?
C1 C6 C7 106.71(12) . . ?
C5 C6 C1 119.57(13) . . ?
C5 C6 C7 133.71(13) . . ?
C8 C7 C6 133.46(13) . . ?
C8 C7 C16 119.03(13) . . ?
C16 C7 C6 107.41(11) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.16(13) . . ?
C9 C8 H8 119.4 . . ?
C8 C9 C10 118.19(14) . . ?
C8 C9 C14 119.33(12) . . ?
C14 C9 C10 122.46(14) . . ?
C11 C10 C9 111.79(17) . . ?
C11 C10 C17 106.5(2) . . ?
C11 C10 C18 109.9(3) . . ?
C17 C10 C9 110.22(15) . . ?
C17 C10 C18 109.1(2) . . ?
C18 C10 C9 109.25(16) . . ?
C10 C11 H11A 106.7 . . ?
C10 C11 H11B 106.7 . . ?
H11A C11 H11B 106.6 . . ?
C12 C11 C10 122.7(2) . . ?
C12 C11 H11A 106.7 . . ?
C12 C11 H11B 106.7 . . ?
C11 C12 H12A 106.8 . . ?
C11 C12 H12B 106.8 . . ?
C11 C12 C13 122.1(2) . . ?
H12A C12 H12B 106.7 . . ?
C13 C12 H12A 106.8 . . ?
C13 C12 H12B 106.8 . . ?
C12 C13 C14 112.30(17) . . ?
C12 C13 C19 110.7(2) . . ?
C12 C13 C20 106.0(3) . . ?
C19 C13 C14 109.89(16) . . ?
C19 C13 C20 107.7(2) . . ?
C20 C13 C14 110.05(16) . . ?
C9 C14 C13 122.60(13) . . ?
C15 C14 C9 119.61(13) . . ?
C15 C14 C13 117.78(14) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 119.91(13) . . ?
C16 C15 H15 120.0 . . ?
C7 C16 N1 108.69(11) . . ?
C15 C16 N1 130.23(12) . . ?
C15 C16 C7 120.87(12) . . ?
C10 C17 H17A 109.5 . . ?
C10 C17 H17B 109.5 . . ?
C10 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C10 C18 H18A 109.5 . . ?
C10 C18 H18B 109.5 . . ?
C10 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C13 C19 H19A 109.5 . . ?
C13 C19 H19B 109.5 . . ?
C13 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C13 C20 H20A 109.5 . . ?
C13 C20 H20B 109.5 . . ?
C13 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 N1 120.95(12) . . ?
C26 C21 N1 119.69(12) . . ?
C26 C21 C22 119.34(12) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.28(13) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 119.7 . . ?
C22 C23 C24 120.59(13) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 C25 118.61(12) . . ?
C23 C24 C27 122.07(13) . . ?
C25 C24 C27 119.32(13) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 C24 120.97(13) . . ?
C26 C25 H25 119.5 . . ?
C21 C26 H26 119.9 . . ?
C25 C26 C21 120.17(13) . . ?
C25 C26 H26 119.9 . . ?
N2 C27 N4 124.91(12) . . ?
N2 C27 C24 118.85(13) . . ?
N4 C27 C24 116.24(12) . . ?
N2 C28 C30 117.44(13) . . ?
N3 C28 N2 125.11(13) . . ?
N3 C28 C30 117.44(12) . . ?
N3 C29 C36 118.67(12) . . ?
N4 C29 N3 124.81(13) . . ?
N4 C29 C36 116.52(12) . . ?
C31 C30 C28 120.84(13) . . ?
C35 C30 C28 120.60(13) . . ?
C35 C30 C31 118.54(13) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.41(14) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 H32 119.7 . . ?
C33 C32 C31 120.67(15) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 H33 120.4 . . ?
C32 C33 C34 119.27(15) . . ?
C34 C33 H33 120.4 . . ?
C33 C34 H34 119.7 . . ?
C33 C34 C35 120.56(15) . . ?
C35 C34 H34 119.7 . . ?
C30 C35 H35 119.7 . . ?
C34 C35 C30 120.54(15) . . ?
C34 C35 H35 119.7 . . ?
C37 C36 C29 121.38(14) . . ?
C37 C36 C41 118.88(15) . . ?
C41 C36 C29 119.73(14) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 C36 120.59(16) . . ?
C38 C37 H37 119.7 . . ?
C37 C38 H38 119.9 . . ?
C39 C38 C37 120.19(18) . . ?
C39 C38 H38 119.9 . . ?
C38 C39 H39 120.2 . . ?
C38 C39 C40 119.62(18) . . ?
C40 C39 H39 120.2 . . ?
C39 C40 H40 119.7 . . ?
C39 C40 C41 120.58(18) . . ?
C41 C40 H40 119.7 . . ?
C36 C41 H41 119.9 . . ?
C40 C41 C36 120.12(17) . . ?
C40 C41 H41 119.9 . . ?

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 178.18(16) . . . . ?
N1 C1 C6 C5 -179.47(14) . . . . ?
N1 C1 C6 C7 0.58(16) . . . . ?
N1 C21 C22 C23 177.07(14) . . . . ?
N1 C21 C26 C25 -176.02(15) . . . . ?
N2 C28 C30 C31 -8.1(2) . . . . ?
N2 C28 C30 C35 170.12(15) . . . . ?
N3 C28 C30 C31 172.80(16) . . . . ?
N3 C28 C30 C35 -9.0(2) . . . . ?
N3 C29 C36 C37 -20.4(3) . . . . ?
N3 C29 C36 C41 158.76(18) . . . . ?
N4 C29 C36 C37 160.31(18) . . . . ?
N4 C29 C36 C41 -20.5(3) . . . . ?
C1 N1 C16 C7 1.61(16) . . . . ?
C1 N1 C16 C15 -173.05(15) . . . . ?
C1 N1 C21 C22 -132.80(16) . . . . ?
C1 N1 C21 C26 45.4(2) . . . . ?
C1 C2 C3 C4 -0.1(3) . . . . ?
C1 C6 C7 C8 176.67(15) . . . . ?
C1 C6 C7 C16 0.41(16) . . . . ?
C2 C1 C6 C5 -2.3(2) . . . . ?
C2 C1 C6 C7 177.72(14) . . . . ?
C2 C3 C4 C5 -0.8(3) . . . . ?
C3 C4 C5 C6 0.2(3) . . . . ?
C4 C5 C6 C1 1.3(2) . . . . ?
C4 C5 C6 C7 -178.72(16) . . . . ?
C5 C6 C7 C8 -3.3(3) . . . . ?
C5 C6 C7 C16 -179.53(16) . . . . ?
C6 C1 C2 C3 1.7(2) . . . . ?
C6 C7 C8 C9 -174.04(15) . . . . ?
C6 C7 C16 N1 -1.25(16) . . . . ?
C6 C7 C16 C15 174.01(13) . . . . ?
C7 C8 C9 C10 179.59(14) . . . . ?
C7 C8 C9 C14 0.9(2) . . . . ?
C8 C7 C16 N1 -178.14(13) . . . . ?
C8 C7 C16 C15 -2.9(2) . . . . ?
C8 C9 C10 C11 174.3(2) . . . . ?
C8 C9 C10 C17 56.1(2) . . . . ?
C8 C9 C10 C18 -63.8(3) . . . . ?
C8 C9 C14 C13 176.23(15) . . . . ?
C8 C9 C14 C15 -2.7(2) . . . . ?
C9 C10 C11 C12 23.8(5) . . . . ?
C9 C14 C15 C16 1.7(2) . . . . ?
C10 C9 C14 C13 -2.4(2) . . . . ?
C10 C9 C14 C15 178.67(14) . . . . ?
C10 C11 C12 C13 -32.0(7) . . . . ?
C11 C12 C13 C14 19.3(5) . . . . ?
C11 C12 C13 C19 -104.0(4) . . . . ?
C11 C12 C13 C20 139.5(4) . . . . ?
C12 C13 C14 C9 -2.8(3) . . . . ?
C12 C13 C14 C15 176.1(2) . . . . ?
C13 C14 C15 C16 -177.27(14) . . . . ?
C14 C9 C10 C11 -7.0(3) . . . . ?
C14 C9 C10 C17 -125.3(2) . . . . ?
C14 C9 C10 C18 114.9(2) . . . . ?
C14 C15 C16 N1 175.21(14) . . . . ?
C14 C15 C16 C7 1.1(2) . . . . ?
C16 N1 C1 C2 -178.20(16) . . . . ?
C16 N1 C1 C6 -1.35(16) . . . . ?
C16 N1 C21 C22 48.7(2) . . . . ?
C16 N1 C21 C26 -133.06(16) . . . . ?
C16 C7 C8 C9 1.9(2) . . . . ?
C17 C10 C11 C12 144.3(4) . . . . ?
C18 C10 C11 C12 -97.7(4) . . . . ?
C19 C13 C14 C9 120.9(2) . . . . ?
C19 C13 C14 C15 -60.2(2) . . . . ?
C20 C13 C14 C9 -120.7(2) . . . . ?
C20 C13 C14 C15 58.3(3) . . . . ?
C21 N1 C1 C2 3.1(3) . . . . ?
C21 N1 C1 C6 179.95(13) . . . . ?
C21 N1 C16 C7 -179.72(13) . . . . ?
C21 N1 C16 C15 5.6(2) . . . . ?
C21 C22 C23 C24 -0.9(2) . . . . ?
C22 C21 C26 C25 2.2(2) . . . . ?
C22 C23 C24 C25 1.8(2) . . . . ?
C22 C23 C24 C27 -177.44(15) . . . . ?
C23 C24 C25 C26 -0.7(3) . . . . ?
C23 C24 C27 N2 -11.2(2) . . . . ?
C23 C24 C27 N4 168.25(15) . . . . ?
C24 C25 C26 C21 -1.3(3) . . . . ?
C25 C24 C27 N2 169.61(15) . . . . ?
C25 C24 C27 N4 -11.0(2) . . . . ?
C26 C21 C22 C23 -1.1(2) . . . . ?
C27 N2 C28 N3 2.4(2) . . . . ?
C27 N2 C28 C30 -176.63(14) . . . . ?
C27 N4 C29 N3 2.1(2) . . . . ?
C27 N4 C29 C36 -178.68(15) . . . . ?
C27 C24 C25 C26 178.54(15) . . . . ?
C28 N2 C27 N4 0.4(2) . . . . ?
C28 N2 C27 C24 179.78(14) . . . . ?
C28 N3 C29 N4 0.4(2) . . . . ?
C28 N3 C29 C36 -178.82(15) . . . . ?
C28 C30 C31 C32 178.29(17) . . . . ?
C28 C30 C35 C34 -178.25(17) . . . . ?
C29 N3 C28 N2 -2.8(2) . . . . ?
C29 N3 C28 C30 176.26(14) . . . . ?
C29 N4 C27 N2 -2.5(2) . . . . ?
C29 N4 C27 C24 178.09(14) . . . . ?
C29 C36 C37 C38 -179.4(2) . . . . ?
C29 C36 C41 C40 -179.8(2) . . . . ?
C30 C31 C32 C33 -0.8(3) . . . . ?
C31 C30 C35 C34 0.0(3) . . . . ?
C31 C32 C33 C34 1.4(3) . . . . ?
C32 C33 C34 C35 -1.3(3) . . . . ?
C33 C34 C35 C30 0.6(3) . . . . ?
C35 C30 C31 C32 0.1(3) . . . . ?
C36 C37 C38 C39 -1.0(4) . . . . ?
C37 C36 C41 C40 -0.6(3) . . . . ?
C37 C38 C39 C40 -0.3(4) . . . . ?
C38 C39 C40 C41 1.1(5) . . . . ?
C39 C40 C41 C36 -0.7(4) . . . . ?
C41 C36 C37 C38 1.4(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.770 0.250 382.3 45.2 ?
2 0.000 -0.307 0.750 382.3 45.2 ?
3 0.500 -0.580 0.250 382.3 45.2 ?
4 0.500 -0.431 0.750 382.3 45.2 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_original_sample_id Cz1-L-TRZ
_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 1.211
_oxdiff_exptl_absorpt_empirical_full_min 0.890
