# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_c5pdi-pyrene1-1_twin1_hklf4
_database_code_depnum_ccdc_archive 'CCDC 2092900'
loop_
_audit_author_name
_audit_author_address
'Michele Myong'
;Northwestern University
United States of America
;
_audit_update_record             
;
2021-06-27 deposited with the CCDC.	2021-11-03 downloaded from the CCDC.
;
_audit_creation_date             2021-06-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C34 H30 N2 O4), 2(C16 H10)'
_chemical_formula_sum            'C100 H80 N4 O8'
_chemical_formula_weight         1465.68
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   7.37950(10)
_cell_length_b                   9.5328(2)
_cell_length_c                   26.1396(6)
_cell_angle_alpha                89.271(2)
_cell_angle_beta                 86.498(2)
_cell_angle_gamma                84.068(2)
_cell_volume                     1825.55(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    18326
_cell_measurement_temperature    100
_cell_measurement_theta_max      76.0180
_cell_measurement_theta_min      4.6740
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.666
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58549
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.75a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             772
_exptl_crystal_preparation       
'grown from 3.75 mM solutions of C5PDI and pyrene'
_exptl_crystal_recrystallization_method 
'vapor diffusion of MeOH into a cocrystal solution of chloroform'
_exptl_crystal_size_max          0.071
_exptl_crystal_size_mid          0.049
_exptl_crystal_size_min          0.0
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0075
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            10696
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.508
_diffrn_reflns_theta_min         3.388
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100
_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 0.972
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -53.00 -27.00   0.50    1.00    --  -48.20 122.00-118.00   52
  2  ω    -92.00 -67.00   0.50    1.00    --  -48.20 150.00  43.00   50
  3  ω   -117.00 -76.00   0.50    1.00    --  -48.20-150.00  -1.00   82
  4  ω     59.00  89.00   0.50    1.00    --   48.20 150.00  43.00   60
  5  ω     33.00  89.00   0.50    1.00    --   48.20-122.00 159.00  112
  6  ω     29.00 110.00   0.50    1.00    --   48.20-150.00  -1.00  162
  7  ω    -91.00 -64.00   0.50    3.00    -- -106.00 122.00-118.00   54
  8  ω   -144.00 -91.00   0.50    3.00    -- -106.00-122.00 159.00  106
  9  ω   -130.00-105.00   0.50    3.00    -- -106.00-150.00  -1.00   50
 10  ω   -129.00-103.00   0.50    3.00    -- -106.00 150.00  43.00   52
 11  ω     60.00  99.00   0.50    3.00    --  107.75-122.00 159.00   78
 12  ω     91.00 129.00   0.50    3.00    --  107.75-150.00  -1.00   76
 13  ω     90.00 116.00   0.50    3.00    --  107.75 150.00  43.00   52
 14  ω    103.00 128.00   0.50    3.00    --  107.75 122.00-118.00   50
 15  ω    -42.00 -15.00   0.50    1.00    --    6.00 128.00 -92.02   54
 16  ω    -31.00  -6.00   0.50    1.00    --   10.00 114.00  48.89   50
 17  ω    -12.00  13.00   0.50    1.00    --   22.00 101.00 -60.35   50
 18  ω    -12.00  22.00   0.50    1.00    --   22.00 100.00-176.54   68
 19  ω     -7.00  20.00   0.50    1.00    --   26.00 100.00 113.54   54
 20  ω      8.00  43.00   0.50    1.00    --   34.00  89.00   0.86   70
 21  ω     10.00  35.00   0.50    1.00    --   38.00  89.00-161.52   50
 22  ω    -42.00 -17.00   0.50    1.00    --  -42.00 -87.00  74.03   50
 23  ω     16.00  41.00   0.50    1.00    --   42.00  84.00 142.85   50
 24  ω     13.00  38.00   0.50    1.00    --   42.00  91.00  79.57   50
 25  ω    -52.00 -26.00   0.50    1.00    --  -48.20 -77.00  90.00   52
 26  ω    -54.00 -27.00   0.50    1.00    --  -48.20 -77.00   0.00   54
 27  ω    -60.00 -28.00   0.50    1.00    --  -48.20 -77.00-120.00   64
 28  ω   -115.00 -85.00   0.50    1.00    --  -48.20 -77.00  90.00   60
 29  ω   -104.00 -78.00   0.50    1.00    --  -48.20 -77.00   0.00   52
 30  ω    -53.00 -25.00   0.50    1.00    --  -48.20 -77.00 -30.00   56
 31  ω    -95.00 -26.00   0.50    1.00    --  -50.00 -79.00 -92.58  138
 32  ω    -58.00 -30.00   0.50    1.00    --  -54.00 -79.00-156.95   56
 33  ω     32.00  59.00   0.50    1.00    --   54.00  75.00  83.93   54
 34  ω     33.00  75.00   0.50    1.00    --   54.00  73.00 -81.41   84
 35  ω    -66.00 -38.00   0.50    1.00    --  -58.00 -71.00  97.06   56
 36  ω    -61.00 -35.00   0.50    1.00    --  -58.00 -77.00 166.69   52
 37  ω    -67.00 -35.00   0.50    1.00    --  -58.00 -76.00 -54.38   64
 38  ω     37.00  73.00   0.50    1.00    --   58.00  74.00 101.02   72
 39  ω    -65.00 -39.00   0.50    1.00    --  -62.00 -79.00 158.57   52
 40  ω     42.00  71.00   0.50    1.00    --   62.00  72.00-129.86   58
 41  ω    -76.00 -46.00   0.50    1.00    --  -66.00 -70.00 -41.06   60
 42  ω     48.00  74.00   0.50    1.00    --   66.00  66.00  70.20   52
 43  ω     43.00  69.00   0.50    1.00    --   66.00  77.00  22.16   52
 44  ω    -73.00 -47.00   0.50    1.00    --  -70.00 -78.00-111.78   52
 45  ω    -76.00 -50.00   0.50    1.00    --  -70.00 -69.00  99.59   52
 46  ω     47.00  74.00   0.50    1.00    --   70.00  77.00-160.97   54
 47  ω    -89.00 -53.00   0.50    1.00    --  -74.00 -73.00 -95.20   72
 48  ω    -95.00 -55.00   0.50    1.00    --  -74.00 -67.00 -30.98   80
 49  ω    -79.00 -53.00   0.50    1.00    --  -74.00 -73.00  57.37   52
 50  ω    -81.00 -52.00   0.50    1.00    --  -74.00 -75.00-125.55   58
 51  ω    -83.00 -52.00   0.50    1.00    --  -74.00 -74.00  91.00   62
 52  ω    -84.00 -59.00   0.50    1.00    --  -74.00 -61.00  -2.27   50
 53  ω    -83.00 -56.00   0.50    3.00    --  -78.00 -74.00  82.01   54
 54  ω    -87.00 -58.00   0.50    3.00    --  -78.00 -73.00-126.03   58
 55  ω    -91.00 -57.00   0.50    3.00    --  -78.00 -72.00 -99.69   68
 56  ω    -90.00 -63.00   0.50    3.00    --  -82.00 -71.00-178.68   54
 57  ω    -85.00 -58.00   0.50    3.00    --  -82.00 -80.00 175.32   54
 58  ω   -101.00 -65.00   0.50    3.00    --  -82.00 -63.00-177.98   72
 59  ω   -102.00 -61.00   0.50    3.00    --  -82.00 -73.00  52.48   82
 60  ω   -153.00-109.00   0.50    3.00    --  -82.00 -73.00  52.48   88
 61  ω    -87.00 -61.00   0.50    3.00    --  -82.00 -73.00-128.50   52
 62  ω    -97.00 -62.00   0.50    3.00    --  -82.00 -71.00 139.76   70
 63  ω    -85.00 -59.00   0.50    3.00    --  -82.00 -80.00  49.24   52
 64  ω    -92.00 -58.00   0.50    3.00    --  -82.00 -79.00 -58.84   68
 65  ω    -90.00 -63.00   0.50    3.00    --  -86.00 -76.00-135.73   54
 66  ω    -99.00 -71.00   0.50    3.00    --  -86.00 -55.00 -54.10   56
 67  ω    -91.00 -65.00   0.50    3.00    --  -86.00 -72.00-133.42   52
 68  ω   -100.00 -64.00   0.50    3.00    --  -86.00 -75.00 116.49   72
 69  ω   -147.00-121.00   0.50    3.00    --  -86.00 -75.00 116.49   52
 70  ω    -89.00 -63.00   0.50    3.00    --  -86.00 -76.00   1.58   52
 71  ω    -92.00 -67.00   0.50    3.00    --  -90.00 -76.00 179.61   50
 72  ω   -135.00 -69.00   0.50    3.00    --  -90.00 -73.00  35.53  132
 73  ω   -161.00-101.00   0.50    3.00    --  -90.00 -76.00 179.61  120
 74  ω    -94.00 -68.00   0.50    3.00    --  -90.00 -74.00 -91.22   52
 75  ω   -158.00-103.00   0.50    3.00    --  -90.00 -74.00 -91.22  110
 76  ω    -94.00 -68.00   0.50    3.00    --  -90.00 -75.00-136.64   52
 77  ω    -96.00 -71.00   0.50    3.00    --  -90.00 -71.00  25.71   50
 78  ω   -114.00 -73.00   0.50    3.00    --  -90.00 -61.00 -90.51   82
 79  ω   -159.00-108.00   0.50    3.00    --  -90.00 -71.00  25.71  102
 80  ω    -92.00 -66.00   0.50    3.00    --  -90.00 -80.00 -40.88   52
 81  ω   -160.00 -67.00   0.50    3.00    --  -90.00 -76.00  14.75  186
 82  ω   -105.00 -69.00   0.50    3.00    --  -90.00 -73.00  -5.64   72
 83  ω   -100.00 -73.00   0.50    3.00    --  -90.00 -63.00  84.92   54
 84  ω   -103.00 -76.00   0.50    3.00    --  -94.00 -64.00 -76.50   54
 85  ω   -162.00-136.00   0.50    3.00    --  -94.00 -64.00 -76.50   52
 86  ω    -98.00 -73.00   0.50    3.00    --  -94.00 -73.00 -11.27   50
 87  ω   -164.00-108.00   0.50    3.00    --  -94.00 -73.00 -11.27  112
 88  ω   -100.00 -73.00   0.50    3.00    --  -94.00 -72.00  87.03   54
 89  ω   -155.00-129.00   0.50    3.00    --  -94.00 -72.00  87.03   52
 90  ω   -110.00 -73.00   0.50    3.00    --  -94.00 -72.00-170.58   74
 91  ω   -151.00 -76.00   0.50    3.00    --  -94.00 -65.00 150.13  150
 92  ω   -149.00-116.00   0.50    3.00    --  -94.00 -72.00-170.58   66
 93  ω   -118.00 -70.00   0.50    3.00    --  -94.00 -79.00 146.28   96
 94  ω   -155.00 -78.00   0.50    3.00    --  -94.00 -64.00-112.46  154
 95  ω   -118.00 -81.00   0.50    3.00    --  -98.00 -64.00-165.91   74
 96  ω   -168.00 -84.00   0.50    3.00    --  -98.00 -60.00 -32.08  168
 97  ω   -118.00 -75.00   0.50    3.00    --  -98.00 -78.00-130.79   86
 98  ω   -167.00-131.00   0.50    3.00    --  -98.00 -78.00-130.79   72
 99  ω   -157.00 -80.00   0.50    3.00    --  -98.00 -65.00  89.28  154
100  ω   -106.00 -64.00   0.50    3.00    -- -106.00 125.00-180.00   84
101  ω   -112.00 -83.00   0.50    3.00    -- -106.00 -78.00  88.02   58
102  ω   -175.00-149.00   0.50    3.00    -- -106.00 -78.00  88.02   52
103  ω   -164.00 -83.00   0.50    3.00    -- -106.00 -77.00-120.00  162
104  ω   -175.00 -86.00   0.50    3.00    -- -106.00 -70.00  71.86  178
105  ω   -175.00 -87.00   0.50    3.00    -- -106.00 -69.00  60.77  176
106  ω    -68.00 -34.00   0.50    3.00    -- -106.00  61.00-180.00   68
107  ω   -173.00 -87.00   0.50    3.00    -- -106.00 -68.00 -53.38  172
108  ω    -75.00 -45.00   0.50    3.00    -- -106.00  61.00-150.00   60
109  ω   -106.00 -43.00   0.50    3.00    -- -106.00 103.00  68.33  126
110  ω    -75.00 -44.00   0.50    3.00    -- -106.00  61.00  90.00   62
111  ω     38.00  63.00   0.50    3.00    --  107.75 -94.00  60.00   50
112  ω     35.00  99.00   0.50    3.00    --  107.75 -94.00   0.00  128
113  ω     35.00  67.00   0.50    3.00    --  107.75 -61.00 -60.00   64
114  ω     79.00 106.00   0.50    3.00    --  107.75 -94.00 -60.00   54
115  ω     36.00  80.00   0.50    3.00    --  107.75 -94.00 -90.00   88
116  ω     51.00 105.00   0.50    3.00    --  107.75 -94.00-180.00  108
117  ω     81.00 106.00   0.50    3.00    --  107.75 -94.00  60.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0080938000
_diffrn_orient_matrix_UB_12      -0.0602448000
_diffrn_orient_matrix_UB_13      0.0549657000
_diffrn_orient_matrix_UB_21      0.0434927000
_diffrn_orient_matrix_UB_22      0.1425114000
_diffrn_orient_matrix_UB_23      0.0207618000
_diffrn_orient_matrix_UB_31      -0.2055603000
_diffrn_orient_matrix_UB_32      0.0496063000
_diffrn_orient_matrix_UB_33      0.0058583000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9239
_reflns_number_total             10696
_reflns_special_details          
;
 _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 1.171.40.75a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.679
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.107
_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     510
_refine_ls_number_reflns         10696
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0988
_refine_ls_R_factor_gt           0.0901
_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)+(0.1838P)²+0.8984P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2670
_refine_ls_wR_factor_ref         0.2825
_refine_special_details          
'XL refinement package using Least Squares minimization'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.587(2)
 0.413(2)
2. 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
3.a Ternary CH refined with riding coordinates:
 C00X(H00X), C014(H014)
3.b Secondary CH2 refined with riding coordinates:
 C019(H01A,H01B), C01G(H01I,H01J), C01I(H01N,H01O), C01K(H01S,H01T)
3.c Aromatic/amide H refined with riding coordinates:
 C008(H008), C009(H009), C00E(H00E), C00I(H00I), C00P(H00P), C00Q(H00Q),
 C00R(H00R), C00T(H00T), C00V(H00V), C00Z(H00Z), C011(H011), C012(H012),
 C013(H013), C016(H016), C01A(H01V), C01C(H01U), C01D(H01W), C01H(H01X)
3.d Idealised Me refined as rotating group:
 C01B(H01C,H01D,H01E), C01E(H01K,H01L,H01M), C01F(H01F,H01G,H01H), C01J(H01P,
 H01Q,H01R)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
O001 O 0.7005(4) 0.5356(3) 0.39018(10) 0.0579(7) Uani 1 1 d . . . . .
O002 O 0.2136(5) 0.6882(3) 0.20779(9) 0.0599(7) Uani 1 1 d . . . . .
O003 O -0.0564(5) 1.0550(3) 0.11657(10) 0.0621(7) Uani 1 1 d . . . . .
O004 O 0.4997(6) 0.2272(3) 0.28070(10) 0.0710(9) Uani 1 1 d . . . . .
N005 N 0.0856(5) 0.8750(3) 0.16208(10) 0.0494(7) Uani 1 1 d . . . . .
N006 N 0.6000(5) 0.3837(3) 0.33462(11) 0.0494(7) Uani 1 1 d . . . . .
C007 C 0.5544(4) 0.1386(4) 0.50918(12) 0.0396(7) Uani 1 1 d . . . . .
C008 C -0.1003(5) 0.8825(4) 0.03357(12) 0.0435(7) Uani 1 1 d . . . . .
H008 H -0.143460 0.977391 0.031097 0.052 Uiso 1 1 calc R . . . .
C009 C 0.6075(5) 0.2717(4) 0.51644(12) 0.0430(7) Uani 1 1 d . . . . .
H009 H 0.625048 0.300695 0.549459 0.052 Uiso 1 1 calc R . . . .
C00A C 0.6416(5) 0.4230(4) 0.38357(13) 0.0491(8) Uani 1 1 d . . . . .
C00B C 0.4709(4) -0.0400(4) 0.44817(12) 0.0415(7) Uani 1 1 d . . . . .
C00C C 0.1424(5) 0.7305(4) 0.16887(12) 0.0473(8) Uani 1 1 d . . . . .
C00D C 0.6082(4) 0.3251(4) 0.42612(12) 0.0426(7) Uani 1 1 d . . . . .
C00E C 0.6352(5) 0.3630(4) 0.47550(12) 0.0428(7) Uani 1 1 d . . . . .
H00E H 0.672675 0.451162 0.481568 0.051 Uiso 1 1 calc R . . . .
C00F C 0.5183(5) 0.1537(4) 0.36664(12) 0.0432(7) Uani 1 1 d . . . . .
C00G C -0.0672(5) 0.8331(4) 0.47157(16) 0.0549(9) Uani 1 1 d . . . . .
C00H C 0.5362(6) 0.2543(4) 0.32388(13) 0.0504(8) Uani 1 1 d . . . . .
C00I C -0.1138(5) 0.7912(4) -0.00757(12) 0.0424(7) Uani 1 1 d . . . . .
H00I H -0.162918 0.827687 -0.037464 0.051 Uiso 1 1 calc R . . . .
C00J C 0.5255(4) 0.0963(4) 0.45832(12) 0.0399(7) Uani 1 1 d . . . . .
C00K C 0.0166(4) 0.5926(3) 0.04117(11) 0.0373(6) Uani 1 1 d . . . . .
C00L C -0.0227(5) 0.8305(4) 0.07770(12) 0.0427(7) Uani 1 1 d . . . . .
C00M C -0.0561(4) 0.6489(3) -0.00489(11) 0.0381(6) Uani 1 1 d . . . . .
C00N C 0.0699(4) 0.4464(3) 0.04761(12) 0.0387(7) Uani 1 1 d . . . . .
C00O C -0.0017(5) 0.9302(4) 0.11948(12) 0.0476(8) Uani 1 1 d . . . . .
C00P C 0.1374(5) 0.3981(4) 0.09400(13) 0.0447(7) Uani 1 1 d . . . . .
H00P H 0.169418 0.302117 0.098779 0.054 Uiso 1 1 calc R . . . .
C00Q C 0.1578(5) 0.4916(4) 0.13335(12) 0.0440(7) Uani 1 1 d . . . . .
H00Q H 0.205482 0.457248 0.163719 0.053 Uiso 1 1 calc R . . . .
C00R C 0.4445(5) -0.0736(4) 0.39777(13) 0.0469(8) Uani 1 1 d . . . . .
H00R H 0.411522 -0.162459 0.390534 0.056 Uiso 1 1 calc R . . . .
C00S C 0.1084(5) 0.6335(4) 0.12788(12) 0.0429(7) Uani 1 1 d . . . . .
C00T C -0.1088(5) 0.6998(5) 0.48904(19) 0.0618(11) Uani 1 1 d . . . . .
H00T H -0.135000 0.632907 0.465729 0.074 Uiso 1 1 calc R . . . .
C00U C 0.5503(4) 0.1908(4) 0.41731(12) 0.0425(7) Uani 1 1 d . . . . .
C00V C 0.4661(5) 0.0223(4) 0.35788(13) 0.0469(8) Uani 1 1 d . . . . .
H00V H 0.444863 -0.002996 0.324692 0.056 Uiso 1 1 calc R . . . .
C00W C 0.0349(4) 0.6860(3) 0.08230(12) 0.0381(6) Uani 1 1 d . . . . .
C00X C 0.1196(7) 0.9753(5) 0.20319(15) 0.0648(11) Uani 1 1 d . . . . .
H00X H 0.062228 1.066935 0.191988 0.078 Uiso 1 1 calc R . . . .
C00Y C -0.0226(4) 0.9315(4) 0.50838(14) 0.0467(8) Uani 1 1 d . . . . .
C00Z C -0.1109(6) 0.6681(5) 0.5393(2) 0.0648(11) Uani 1 1 d . . . . .
H00Z H -0.141490 0.579660 0.549949 0.078 Uiso 1 1 calc R . . . .
C010 C -0.4055(6) 1.3983(5) 0.05601(16) 0.0602(10) Uani 1 1 d . . . . .
C011 C -0.0637(5) 0.8725(5) 0.41901(15) 0.0609(11) Uani 1 1 d . . . . .
H011 H -0.091051 0.808498 0.394781 0.073 Uiso 1 1 calc R . . . .
C012 C -0.4327(6) 1.2347(5) -0.0125(2) 0.0683(12) Uani 1 1 d . . . . .
H012 H -0.417731 1.142935 -0.024879 0.082 Uiso 1 1 calc R . . . .
C013 C -0.3873(6) 1.2592(5) 0.03493(19) 0.0695(12) Uani 1 1 d . . . . .
H013 H -0.342355 1.183674 0.054946 0.083 Uiso 1 1 calc R . . . .
C014 C 0.6149(7) 0.4874(4) 0.29141(14) 0.0579(10) Uani 1 1 d . . . . .
H014 H 0.565064 0.445291 0.261992 0.070 Uiso 1 1 calc R . . . .
C015 C -0.0252(5) 0.8954(5) 0.56097(15) 0.0535(9) Uani 1 1 d . . . . .
C016 C -0.0216(6) 1.0004(5) 0.40379(15) 0.0598(10) Uani 1 1 d . . . . .
H016 H -0.022505 1.023094 0.369093 0.072 Uiso 1 1 calc R . . . .
C017 C -0.4751(5) 1.5126(5) 0.02529(14) 0.0540(9) Uani 1 1 d . . . . .
C018 C -0.4954(6) 1.6522(5) 0.04497(17) 0.0617(10) Uani 1 1 d . . . . .
C019 C 0.4980(8) 0.6270(5) 0.30148(18) 0.0748(13) Uani 1 1 d . . . . .
H01A H 0.557840 0.681659 0.325217 0.090 Uiso 1 1 calc R . . . .
H01B H 0.490381 0.679796 0.269593 0.090 Uiso 1 1 calc R . . . .
C01A C -0.3588(6) 1.4253(7) 0.10559(18) 0.0740(14) Uani 1 1 d . . . . .
H01V H -0.313038 1.350914 0.126026 0.089 Uiso 1 1 calc R . . . .
C01B C 0.3060(8) 0.6101(6) 0.32334(19) 0.0764(13) Uani 1 1 d . . . . .
H01C H 0.250293 0.547404 0.302088 0.115 Uiso 1 1 calc GR . . . .
H01D H 0.235060 0.700423 0.324312 0.115 Uiso 1 1 calc GR . . . .
H01E H 0.311153 0.571813 0.357424 0.115 Uiso 1 1 calc GR . . . .
C01C C -0.0700(6) 0.7606(5) 0.57571(18) 0.0633(10) Uani 1 1 d . . . . .
H01U H -0.071875 0.733959 0.610072 0.076 Uiso 1 1 calc R . . . .
C01D C -0.3791(7) 1.5587(7) 0.12454(19) 0.0780(15) Uani 1 1 d . . . . .
H01W H -0.347597 1.574356 0.157749 0.094 Uiso 1 1 calc R . . . .
C01E C 0.4083(9) 1.0540(7) 0.1561(2) 0.0893(16) Uani 1 1 d . . . . .
H01K H 0.376096 1.005095 0.126637 0.134 Uiso 1 1 calc GR . . . .
H01L H 0.538690 1.046088 0.157309 0.134 Uiso 1 1 calc GR . . . .
H01M H 0.362335 1.151749 0.153841 0.134 Uiso 1 1 calc GR . . . .
C01F C 0.9301(10) 0.3672(7) 0.2621(2) 0.0962(19) Uani 1 1 d . . . . .
H01F H 0.878841 0.321518 0.234633 0.144 Uiso 1 1 calc GR . . . .
H01G H 0.934402 0.306136 0.291524 0.144 Uiso 1 1 calc GR . . . .
H01H H 1.051342 0.387971 0.251468 0.144 Uiso 1 1 calc GR . . . .
C01G C 0.8113(8) 0.5047(6) 0.27567(19) 0.0778(14) Uani 1 1 d . . . . .
H01I H 0.864423 0.549557 0.303434 0.093 Uiso 1 1 calc R . . . .
H01J H 0.814303 0.567626 0.246247 0.093 Uiso 1 1 calc R . . . .
C01H C -0.4462(7) 1.6713(7) 0.0949(2) 0.0786(15) Uani 1 1 d . . . . .
H01X H -0.458812 1.761611 0.108562 0.094 Uiso 1 1 calc R . . . .
C01I C 0.0300(13) 0.9507(7) 0.2522(2) 0.109(2) Uani 1 1 d . . . . .
H01N H 0.038396 1.031974 0.273494 0.131 Uiso 1 1 calc R . . . .
H01O H 0.097302 0.870448 0.267996 0.131 Uiso 1 1 calc R . . . .
C01J C -0.1660(11) 0.9234(9) 0.2528(2) 0.114(2) Uani 1 1 d . . . . .
H01P H -0.179057 0.848453 0.229594 0.171 Uiso 1 1 calc GR . . . .
H01Q H -0.238336 1.007349 0.242501 0.171 Uiso 1 1 calc GR . . . .
H01R H -0.206638 0.896987 0.286865 0.171 Uiso 1 1 calc GR . . . .
C01K C 0.3301(11) 0.9931(7) 0.2017(2) 0.100(2) Uani 1 1 d . . . . .
H01S H 0.351572 1.051018 0.230512 0.119 Uiso 1 1 calc R . . . .
H01T H 0.395476 0.900865 0.206790 0.119 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
O001 C00A 1.217(4) . ?
O002 C00C 1.218(4) . ?
O003 C00O 1.219(5) . ?
O004 C00H 1.214(4) . ?
N005 C00C 1.410(5) . ?
N005 C00O 1.391(5) . ?
N005 C00X 1.497(4) . ?
N006 C00A 1.399(4) . ?
N006 C00H 1.402(5) . ?
N006 C014 1.498(5) . ?
C007 C009 1.385(5) . ?
C007 C00B 1.464(5) 2_656 ?
C007 C00J 1.429(4) . ?
C008 H008 0.9300 . ?
C008 C00I 1.407(5) . ?
C008 C00L 1.383(5) . ?
C009 H009 0.9300 . ?
C009 C00E 1.389(5) . ?
C00A C00D 1.468(5) . ?
C00B C00J 1.432(5) . ?
C00B C00R 1.389(4) . ?
C00C C00S 1.474(4) . ?
C00D C00E 1.377(5) . ?
C00D C00U 1.417(5) . ?
C00E H00E 0.9300 . ?
C00F C00H 1.472(5) . ?
C00F C00U 1.415(4) . ?
C00F C00V 1.374(5) . ?
C00G C00T 1.402(6) . ?
C00G C00Y 1.428(5) . ?
C00G C011 1.419(6) . ?
C00I H00I 0.9300 . ?
C00I C00M 1.381(5) . ?
C00J C00U 1.407(5) . ?
C00K C00M 1.424(4) . ?
C00K C00N 1.419(4) . ?
C00K C00W 1.426(4) . ?
C00L C00O 1.483(4) . ?
C00L C00W 1.405(5) . ?
C00M C00N 1.463(4) 2_565 ?
C00N C00P 1.394(5) . ?
C00P H00P 0.9300 . ?
C00P C00Q 1.394(5) . ?
C00Q H00Q 0.9300 . ?
C00Q C00S 1.372(5) . ?
C00R H00R 0.9300 . ?
C00R C00V 1.390(5) . ?
C00S C00W 1.404(5) . ?
C00T H00T 0.9300 . ?
C00T C00Z 1.345(7) . ?
C00V H00V 0.9300 . ?
C00X H00X 0.9800 . ?
C00X C01I 1.432(8) . ?
C00X C01K 1.578(9) . ?
C00Y C00Y 1.438(8) 2_576 ?
C00Y C015 1.412(6) . ?
C00Z H00Z 0.9300 . ?
C00Z C01C 1.373(6) . ?
C010 C013 1.433(7) . ?
C010 C017 1.417(6) . ?
C010 C01A 1.395(7) . ?
C011 H011 0.9300 . ?
C011 C016 1.339(7) . ?
C012 H012 0.9300 . ?
C012 C013 1.334(7) . ?
C012 C018 1.441(7) 2_485 ?
C013 H013 0.9300 . ?
C014 H014 0.9800 . ?
C014 C019 1.526(7) . ?
C014 C01G 1.507(7) . ?
C015 C016 1.445(5) 2_576 ?
C015 C01C 1.403(6) . ?
C016 H016 0.9300 . ?
C017 C017 1.424(8) 2_485 ?
C017 C018 1.423(6) . ?
C018 C01H 1.395(7) . ?
C019 H01A 0.9700 . ?
C019 H01B 0.9700 . ?
C019 C01B 1.519(8) . ?
C01A H01V 0.9300 . ?
C01A C01D 1.362(9) . ?
C01B H01C 0.9600 . ?
C01B H01D 0.9600 . ?
C01B H01E 0.9600 . ?
C01C H01U 0.9300 . ?
C01D H01W 0.9300 . ?
C01D C01H 1.383(9) . ?
C01E H01K 0.9600 . ?
C01E H01L 0.9600 . ?
C01E H01M 0.9600 . ?
C01E C01K 1.435(9) . ?
C01F H01F 0.9600 . ?
C01F H01G 0.9600 . ?
C01F H01H 0.9600 . ?
C01F C01G 1.532(9) . ?
C01G H01I 0.9700 . ?
C01G H01J 0.9700 . ?
C01H H01X 0.9300 . ?
C01I H01N 0.9700 . ?
C01I H01O 0.9700 . ?
C01I C01J 1.495(11) . ?
C01J H01P 0.9600 . ?
C01J H01Q 0.9600 . ?
C01J H01R 0.9600 . ?
C01K H01S 0.9700 . ?
C01K H01T 0.9700 . ?

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
C00C N005 C00X 118.3(3) . . ?
C00O N005 C00C 123.9(3) . . ?
C00O N005 C00X 117.8(3) . . ?
C00A N006 C00H 123.7(3) . . ?
C00A N006 C014 118.7(3) . . ?
C00H N006 C014 117.5(3) . . ?
C009 C007 C00B 122.0(3) . 2_656 ?
C009 C007 C00J 118.6(3) . . ?
C00J C007 C00B 119.3(3) . 2_656 ?
C00I C008 H008 120.2 . . ?
C00L C008 H008 120.2 . . ?
C00L C008 C00I 119.6(3) . . ?
C007 C009 H009 119.3 . . ?
C007 C009 C00E 121.5(3) . . ?
C00E C009 H009 119.3 . . ?
O001 C00A N006 120.5(3) . . ?
O001 C00A C00D 122.0(3) . . ?
N006 C00A C00D 117.5(3) . . ?
C00J C00B C007 119.2(3) . 2_656 ?
C00R C00B C007 122.5(3) . 2_656 ?
C00R C00B C00J 118.3(3) . . ?
O002 C00C N005 120.7(3) . . ?
O002 C00C C00S 121.8(3) . . ?
N005 C00C C00S 117.5(3) . . ?
C00E C00D C00A 119.8(3) . . ?
C00E C00D C00U 119.0(3) . . ?
C00U C00D C00A 121.2(3) . . ?
C009 C00E H00E 119.4 . . ?
C00D C00E C009 121.1(3) . . ?
C00D C00E H00E 119.4 . . ?
C00U C00F C00H 121.1(3) . . ?
C00V C00F C00H 120.0(3) . . ?
C00V C00F C00U 118.9(3) . . ?
C00T C00G C00Y 118.2(4) . . ?
C00T C00G C011 122.8(4) . . ?
C011 C00G C00Y 119.0(4) . . ?
O004 C00H N006 120.6(3) . . ?
O004 C00H C00F 122.0(3) . . ?
N006 C00H C00F 117.4(3) . . ?
C008 C00I H00I 119.0 . . ?
C00M C00I C008 122.0(3) . . ?
C00M C00I H00I 119.0 . . ?
C007 C00J C00B 121.4(3) . . ?
C00U C00J C007 119.3(3) . . ?
C00U C00J C00B 119.2(3) . . ?
C00M C00K C00W 119.0(3) . . ?
C00N C00K C00M 122.1(3) . . ?
C00N C00K C00W 118.9(3) . . ?
C008 C00L C00O 118.6(3) . . ?
C008 C00L C00W 120.1(3) . . ?
C00W C00L C00O 121.2(3) . . ?
C00I C00M C00K 119.0(3) . . ?
C00I C00M C00N 122.1(3) . 2_565 ?
C00K C00M C00N 118.9(3) . 2_565 ?
C00K C00N C00M 119.0(3) . 2_565 ?
C00P C00N C00K 119.1(3) . . ?
C00P C00N C00M 121.9(3) . 2_565 ?
O003 C00O N005 121.4(3) . . ?
O003 C00O C00L 121.8(3) . . ?
N005 C00O C00L 116.8(3) . . ?
C00N C00P H00P 119.5 . . ?
C00N C00P C00Q 121.0(3) . . ?
C00Q C00P H00P 119.5 . . ?
C00P C00Q H00Q 119.5 . . ?
C00S C00Q C00P 120.9(3) . . ?
C00S C00Q H00Q 119.5 . . ?
C00B C00R H00R 119.2 . . ?
C00B C00R C00V 121.7(3) . . ?
C00V C00R H00R 119.2 . . ?
C00Q C00S C00C 119.5(3) . . ?
C00Q C00S C00W 119.9(3) . . ?
C00W C00S C00C 120.5(3) . . ?
C00G C00T H00T 119.8 . . ?
C00Z C00T C00G 120.3(4) . . ?
C00Z C00T H00T 119.8 . . ?
C00F C00U C00D 118.8(3) . . ?
C00J C00U C00D 120.4(3) . . ?
C00J C00U C00F 120.8(3) . . ?
C00F C00V C00R 121.1(3) . . ?
C00F C00V H00V 119.4 . . ?
C00R C00V H00V 119.4 . . ?
C00L C00W C00K 120.2(3) . . ?
C00S C00W C00K 120.1(3) . . ?
C00S C00W C00L 119.7(3) . . ?
N005 C00X H00X 104.7 . . ?
N005 C00X C01K 109.0(4) . . ?
C01I C00X N005 114.9(5) . . ?
C01I C00X H00X 104.7 . . ?
C01I C00X C01K 117.4(5) . . ?
C01K C00X H00X 104.7 . . ?
C00G C00Y C00Y 119.5(4) . 2_576 ?
C015 C00Y C00G 120.3(4) . . ?
C015 C00Y C00Y 120.1(4) . 2_576 ?
C00T C00Z H00Z 118.5 . . ?
C00T C00Z C01C 122.9(5) . . ?
C01C C00Z H00Z 118.5 . . ?
C017 C010 C013 118.5(4) . . ?
C01A C010 C013 122.6(5) . . ?
C01A C010 C017 118.9(5) . . ?
C00G C011 H011 119.5 . . ?
C016 C011 C00G 121.0(4) . . ?
C016 C011 H011 119.5 . . ?
C013 C012 H012 119.4 . . ?
C013 C012 C018 121.2(5) . 2_485 ?
C018 C012 H012 119.4 2_485 . ?
C010 C013 H013 119.0 . . ?
C012 C013 C010 122.1(4) . . ?
C012 C013 H013 119.0 . . ?
N006 C014 H014 106.0 . . ?
N006 C014 C019 113.1(4) . . ?
N006 C014 C01G 111.5(4) . . ?
C019 C014 H014 106.0 . . ?
C01G C014 H014 106.0 . . ?
C01G C014 C019 113.5(4) . . ?
C00Y C015 C016 117.6(4) . 2_576 ?
C01C C015 C00Y 118.3(4) . . ?
C01C C015 C016 124.1(4) . 2_576 ?
C011 C016 C015 122.7(4) . 2_576 ?
C011 C016 H016 118.6 . . ?
C015 C016 H016 118.6 2_576 . ?
C010 C017 C017 119.8(5) . 2_485 ?
C010 C017 C018 120.1(4) . . ?
C018 C017 C017 120.1(5) . 2_485 ?
C017 C018 C012 118.3(4) . 2_485 ?
C01H C018 C012 123.8(5) . 2_485 ?
C01H C018 C017 117.9(5) . . ?
C014 C019 H01A 108.8 . . ?
C014 C019 H01B 108.8 . . ?
H01A C019 H01B 107.7 . . ?
C01B C019 C014 113.8(4) . . ?
C01B C019 H01A 108.8 . . ?
C01B C019 H01B 108.8 . . ?
C010 C01A H01V 119.5 . . ?
C01D C01A C010 121.1(5) . . ?
C01D C01A H01V 119.5 . . ?
C019 C01B H01C 109.5 . . ?
C019 C01B H01D 109.5 . . ?
C019 C01B H01E 109.5 . . ?
H01C C01B H01D 109.5 . . ?
H01C C01B H01E 109.5 . . ?
H01D C01B H01E 109.5 . . ?
C00Z C01C C015 119.9(4) . . ?
C00Z C01C H01U 120.1 . . ?
C015 C01C H01U 120.1 . . ?
C01A C01D H01W 119.7 . . ?
C01A C01D C01H 120.7(5) . . ?
C01H C01D H01W 119.7 . . ?
H01K C01E H01L 109.5 . . ?
H01K C01E H01M 109.5 . . ?
H01L C01E H01M 109.5 . . ?
C01K C01E H01K 109.5 . . ?
C01K C01E H01L 109.5 . . ?
C01K C01E H01M 109.5 . . ?
H01F C01F H01G 109.5 . . ?
H01F C01F H01H 109.5 . . ?
H01G C01F H01H 109.5 . . ?
C01G C01F H01F 109.5 . . ?
C01G C01F H01G 109.5 . . ?
C01G C01F H01H 109.5 . . ?
C014 C01G C01F 114.9(4) . . ?
C014 C01G H01I 108.5 . . ?
C014 C01G H01J 108.5 . . ?
C01F C01G H01I 108.5 . . ?
C01F C01G H01J 108.5 . . ?
H01I C01G H01J 107.5 . . ?
C018 C01H H01X 119.3 . . ?
C01D C01H C018 121.4(6) . . ?
C01D C01H H01X 119.3 . . ?
C00X C01I H01N 108.0 . . ?
C00X C01I H01O 108.0 . . ?
C00X C01I C01J 117.1(6) . . ?
H01N C01I H01O 107.3 . . ?
C01J C01I H01N 108.0 . . ?
C01J C01I H01O 108.0 . . ?
C01I C01J H01P 109.5 . . ?
C01I C01J H01Q 109.5 . . ?
C01I C01J H01R 109.5 . . ?
H01P C01J H01Q 109.5 . . ?
H01P C01J H01R 109.5 . . ?
H01Q C01J H01R 109.5 . . ?
C00X C01K H01S 108.0 . . ?
C00X C01K H01T 108.0 . . ?
C01E C01K C00X 117.0(5) . . ?
C01E C01K H01S 108.0 . . ?
C01E C01K H01T 108.0 . . ?
H01S C01K H01T 107.3 . . ?

_olex2_exptl_crystal_mounting_method 'mounted on a loop with paratone oil'
_olex2_submission_original_sample_id C5PDI-pyrene
_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 1.748
_oxdiff_exptl_absorpt_empirical_full_min 0.439
_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 0.587(2) 11352 42884 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.413(2) 11371 42884 nmt -0.9996 0.0001 -0.0007 -0.0023 -0.9991 0.0022
-0.4445 -0.0238 1.0001

_twin_special_details            
;
Component 2 rotated by -179.9126° 
 around [-0.00 0.00 1.00] (reciprocal) or [-0.22 -0.01 0.98] (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_082420_diisopdi-pyr_1-2
_database_code_depnum_ccdc_archive 'CCDC 2092901'
loop_
_audit_author_name
_audit_author_address
'Michele Myong'
;Northwestern University
United States of America
;
_audit_update_record             
;
2021-06-27 deposited with the CCDC.	2021-11-03 downloaded from the CCDC.
;
_audit_creation_date             2021-06-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H42 N2 O4, C16 H10'
_chemical_formula_sum            'C64 H51 N2 O4'
_chemical_formula_weight         912.07
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNO
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'
O O 0.0492 0.0322 '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                   8.6684(3)
_cell_length_b                   19.1525(5)
_cell_length_c                   30.3884(8)
_cell_angle_alpha                90
_cell_angle_beta                 92.739(3)
_cell_angle_gamma                90
_cell_volume                     5039.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9853
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      75.3500
_cell_measurement_theta_min      4.3750
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.583
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46086
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.76a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'fluorescent dark red'
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1924
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            32028
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.777
_diffrn_reflns_theta_min         3.716
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(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 0.954
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -59.00  24.00   0.50    4.15    --  -47.34  66.00 -50.00  166
  2  ω    -99.00 -74.00   0.50    4.15    --  -47.34 -66.00 175.00   50
  3  ω     60.00 116.00   0.50    4.15    --   49.84  66.00 -50.00  112
  4  ω    -21.00  67.00   0.50    4.15    --   49.84 -66.00 175.00  176
  5  ω   -176.00 -89.00   0.50   16.60    -- -105.53 -66.00 175.00  174
  6  ω    -65.00 -39.00   0.50   16.60    -- -105.53  66.00 -50.00   52
  7  ω     41.00  74.00   0.50   16.60    --  108.03 -66.00 175.00   66
  8  ω    146.00 178.00   0.50   16.60    --  108.03  66.00 -50.00   64
  9  ω   -120.00 -73.00   0.50    4.15    --  -47.34-125.00 -30.00   94
 10  ω    -23.00  17.00   0.50    4.15    --   49.84 -19.00  60.00   80
 11  ω    -68.00 -43.00   0.50   16.60    -- -105.53  57.00 -60.00   50
 12  ω    -61.00 -35.00   0.50   16.60    -- -105.53  57.00  60.00   52
 13  ω    -67.00 -42.00   0.50   16.60    -- -105.53  57.00 -90.00   50
 14  ω    -67.00 -40.00   0.50   16.60    -- -105.53  57.00-180.00   54
 15  ω   -169.00 -91.00   0.50   16.60    -- -105.53 -57.00-120.00  156
 16  ω   -176.00-100.00   0.50   16.60    -- -105.53 -37.00 -90.00  152
 17  ω    -68.00 -43.00   0.50   16.60    -- -105.53  57.00  90.00   50
 18  ω    -66.00 -33.00   0.50   16.60    -- -105.53  57.00 150.00   66
 19  ω    -74.00 -49.00   0.50   16.60    -- -105.53   0.00 -60.00   50
 20  ω    -74.00 -47.00   0.50   16.60    -- -105.53   0.00-150.00   54
 21  ω     43.00 128.00   0.50   16.60    --  108.03 -77.00 -30.00  170
 22  ω     36.00  62.00   0.50   16.60    --  108.03 -57.00-150.00   52
 23  ω     36.00  61.00   0.50   16.60    --  108.03 -57.00-180.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1394831000
_diffrn_orient_matrix_UB_12      -0.0282190000
_diffrn_orient_matrix_UB_13      0.0239747000
_diffrn_orient_matrix_UB_21      -0.0291149000
_diffrn_orient_matrix_UB_22      -0.0545375000
_diffrn_orient_matrix_UB_23      -0.0367805000
_diffrn_orient_matrix_UB_31      0.1066176000
_diffrn_orient_matrix_UB_32      -0.0519938000
_diffrn_orient_matrix_UB_33      0.0254143000
_diffrn_oxdiff_digest_frames     
;
01721e8d0ae3fdbbd4018c75e574233e1e000269712
;
_diffrn_oxdiff_digest_hkl        
;
0145cc708588bd1cf97c8a818d144da83bf47a
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\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                7348
_reflns_number_total             10136
_reflns_odcompleteness_completeness 99.33
_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.
 
 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 1.171.41.76a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.76a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.76a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     766
_refine_ls_number_reflns         10136
_refine_ls_number_restraints     319
_refine_ls_R_factor_all          0.1309
_refine_ls_R_factor_gt           0.1070
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.058
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1243P)²+7.3910P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2862
_refine_ls_wR_factor_ref         0.3059
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H17(0.063) H19(0.065) H20(0.065) H24(0.063) H25(0.064) H26(0.067)
 H29(0.068) H31(0.065) H37(0.084) H38(0.09) H42(0.085) H43(0.078) H44(0.09)
 H45(0.086) H49(0.094) H52(0.092) H53(0.107) H57(0.095) H61A(0.148) H61B(0.148)
 H61C(0.148) H63A(0.184) H63B(0.184) H63C(0.184) H64A(0.154) H64B(0.154)
 H64C(0.154) H69A(0.158) H69B(0.158) H69C(0.158) H70A(0.165) H70B(0.165)
 H70C(0.165) H72A(0.46) H72B(0.46) H72C(0.46) H75A(0.298) H75B(0.298)
 H75C(0.298) H76A(0.285) H76B(0.285) H76C(0.285) H48(0.086) H50(0.112)
 H54(0.142) H55(0.097) H58(0.121) H60(0.107) H62(0.14) H65(0.157) H66(0.132)
 H71(0.131) H71A(0.156) H48A(0.094) H55A(0.117) H50A(0.096) H60A(0.111)
 H58A(0.137) H66A(0.149) H54A(0.153) H65A(0.181) H62A(0.165)
 Fixed X: H17(0.544785) H19(0.510034) H20(0.567241) H24(0.048457)
 H25(0.008645) H26(0.089725) H29(0.604682) H31(-0.02958) H37(0.520083)
 H38(0.151888) H42(0.633857) H43(0.353767) H44(0.310904) H45(-0.000333)
 H49(0.564402) H52(0.287084) H53(0.361335) H57(0.033433) H61A(0.824619)
 H61B(0.819974) H61C(0.802846) H63A(0.223098) H63B(0.377948) H63C(0.214068)
 H64A(0.052974) H64B(0.029587) H64C(0.082687) H69A(0.44252) H69B(0.595686)
 H69C(0.596539) H70A(0.405509) H70B(0.229651) H70C(0.351963) H72A(-0.009279)
 H72B(-0.066625) H72C(0.113411) H75A(-0.185785) H75B(-0.217748) H75C(-0.226123)
 H76A(0.56127) H76B(0.563063) H76C(0.607461) H48(0.320079) H50(0.272764) H54(-
 0.236132) H55(0.266341) H58(-0.069016) H60(0.115765) H62(-0.073803) H65(-
 0.196047) H66(0.118625) H71(-0.193732) H71A(-0.213004) H48A(0.326201)
 H55A(0.205452) H50A(0.295285) H60A(0.049181) H58A(-0.101901) H66A(0.174628)
 H54A(-0.231451) H65A(-0.171929) H62A(-0.023132)
 Fixed Y: H17(0.227367) H19(0.107926) H20(0.331417) H24(0.393806)
 H25(0.289055) H26(0.512684) H29(0.450836) H31(0.169463) H37(0.864278) H38(-
 0.245836) H42(0.794939) H43(0.815889) H44(-0.179421) H45(-0.19148)
 H49(0.610887) H52(0.633765) H53(0.006648) H57(-0.009782) H61A(0.700489)
 H61B(0.62097) H61C(0.638947) H63A(0.765287) H63B(0.722167) H63C(0.690483)
 H64A(0.731289) H64B(0.656789) H64C(0.661272) H69A(0.685785) H69B(0.65262)
 H69C(0.731617) H70A(-0.019725) H70B(-0.036487) H70C(-0.098729) H72A(-0.142966)
 H72B(-0.073292) H72C(-0.084973) H75A(-0.044896) H75B(-0.01298) H75C(-0.095587)
 H76A(-0.109111) H76B(-0.057501) H76C(-0.028847) H48(0.322579) H50(0.204426)
 H54(0.292469) H55(0.444044) H58(0.494999) H60(0.52717) H62(0.083478)
 H65(0.170693) H66(0.108741) H71(0.4081) H71A(0.351047) H48A(0.335255)
 H55A(0.460302) H50A(0.216783) H60A(0.515573) H58A(0.45792) H66A(0.117472)
 H54A(0.232174) H65A(0.125295) H62A(0.056284)
 Fixed Z: H17(0.425371) H19(0.414126) H20(0.436246) H24(0.279666)
 H25(0.272921) H26(0.288756) H29(0.445139) H31(0.264854) H37(0.383431)
 H38(0.303872) H42(0.331837) H43(0.432256) H44(0.261303) H45(0.355252)
 H49(0.315987) H52(0.445761) H53(0.270134) H57(0.386321) H61A(0.316191)
 H61B(0.300007) H61C(0.350971) H63A(0.484943) H63B(0.49644) H63C(0.508143)
 H64A(0.42335) H64B(0.445928) H64C(0.396289) H69A(0.263013) H69B(0.244319)
 H69C(0.26149) H70A(0.197033) H70B(0.206927) H70C(0.204128) H72A(0.422008)
 H72B(0.44527) H72C(0.438357) H75A(0.337907) H75B(0.385281) H75C(0.377613)
 H76A(0.262975) H76B(0.304413) H76C(0.257193) H48(0.522976) H50(0.513423)
 H54(0.35365) H55(0.501995) H58(0.406223) H60(0.461687) H62(0.412823)
 H65(0.369834) H66(0.468095) H71(0.366636) H71A(0.356472) H48A(0.520422)
 H55A(0.492557) H50A(0.512169) H60A(0.438587) H58A(0.38476) H66A(0.489054)
 H54A(0.359169) H65A(0.392004) H62A(0.445454)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
C1 C 0.2698(4) 0.23691(18) 0.34773(10) 0.0421(7) Uani 1 1 d . . . . .
C2 C 0.3159(4) 0.38357(18) 0.35945(10) 0.0435(7) Uani 1 1 d . . . . .
C3 C 0.3830(4) 0.26074(18) 0.38002(10) 0.0447(7) Uani 1 1 d . . . . .
N4 N 0.2030(4) 0.01854(16) 0.33009(10) 0.0547(8) Uani 1 1 d . . . . .
C5 C 0.1792(4) 0.28436(18) 0.32102(11) 0.0461(8) Uani 1 1 d . . . . .
C6 C 0.2044(4) 0.35968(18) 0.32660(11) 0.0463(8) Uani 1 1 d . . . . .
C7 C 0.1322(4) 0.13959(19) 0.31121(11) 0.0499(8) Uani 1 1 d . . . . .
C8 C 0.2465(4) 0.16423(18) 0.34230(10) 0.0453(7) Uani 1 1 d . . . . .
C9 C 0.4037(4) 0.33629(18) 0.38612(11) 0.0455(8) Uani 1 1 d . . . . .
N10 N 0.3923(4) 0.60181(16) 0.37488(10) 0.0541(7) Uani 1 1 d . . . . .
C11 C 0.4505(4) 0.48098(19) 0.39697(12) 0.0513(8) Uani 1 1 d . . . . .
C12 C 0.2546(4) 0.50482(19) 0.33821(12) 0.0519(8) Uani 1 1 d . . . . .
C13 C 0.3378(5) 0.11618(19) 0.36727(11) 0.0518(8) Uani 1 1 d . . . . .
O14 O 0.0088(4) 0.04051(15) 0.27940(10) 0.0764(9) Uani 1 1 d . . . . .
O15 O 0.2119(4) 0.62361(14) 0.31992(9) 0.0651(7) Uani 1 1 d . . . . .
C16 C 0.3397(4) 0.45672(18) 0.36456(11) 0.0463(8) Uani 1 1 d . . . . .
C17 C 0.4691(4) 0.21183(19) 0.40394(12) 0.0523(8) Uani 1 1 d . . . . .
H17 H 0.544785 0.227367 0.425371 0.063 Uiso 1 1 calc R . . . .
C18 C 0.1851(5) -0.05569(19) 0.32234(12) 0.0545(9) Uani 1 1 d . . . . .
C19 C 0.4479(5) 0.1402(2) 0.39748(12) 0.0542(9) Uani 1 1 d . . . . .
H19 H 0.510034 0.107926 0.414126 0.065 Uiso 1 1 calc R . . . .
C20 C 0.5093(5) 0.3629(2) 0.41781(12) 0.0545(9) Uani 1 1 d . . . . .
H20 H 0.567241 0.331417 0.436246 0.065 Uiso 1 1 calc R . . . .
O21 O 0.3939(4) -0.00304(15) 0.38181(11) 0.0799(9) Uani 1 1 d . . . . .
C22 C 0.2811(5) 0.5810(2) 0.34261(12) 0.0538(9) Uani 1 1 d . . . . .
C23 C 0.1066(5) 0.0639(2) 0.30512(12) 0.0575(9) Uani 1 1 d . . . . .
C24 C 0.1232(4) 0.4092(2) 0.30139(12) 0.0522(8) Uani 1 1 d . . . . .
H24 H 0.048457 0.393806 0.279666 0.063 Uiso 1 1 calc R . . . .
C25 C 0.0693(4) 0.2577(2) 0.29072(12) 0.0534(9) Uani 1 1 d . . . . .
H25 H 0.008645 0.289055 0.272921 0.064 Uiso 1 1 calc R . . . .
C26 C 0.1473(5) 0.4805(2) 0.30677(12) 0.0558(9) Uani 1 1 d . . . . .
H26 H 0.089725 0.512684 0.288756 0.067 Uiso 1 1 calc R . . . .
O27 O 0.5787(4) 0.57975(15) 0.42783(11) 0.0780(9) Uani 1 1 d . . . . .
C28 C 0.3175(5) 0.0400(2) 0.36119(13) 0.0583(9) Uani 1 1 d . . . . .
C29 C 0.5321(5) 0.4343(2) 0.42317(13) 0.0571(9) Uani 1 1 d . . . . .
H29 H 0.604682 0.450836 0.445139 0.068 Uiso 1 1 calc R . . . .
C30 C 0.4804(5) 0.5567(2) 0.40169(13) 0.0584(9) Uani 1 1 d . . . . .
C31 C 0.0462(4) 0.1862(2) 0.28586(12) 0.0540(9) Uani 1 1 d . . . . .
H31 H -0.029580 0.169463 0.264854 0.065 Uiso 1 1 calc R . . . .
C32 C 0.4294(5) 0.67586(19) 0.37746(12) 0.0531(9) Uani 1 1 d . . . . .
C37 C 0.4976(6) 0.8158(2) 0.38208(15) 0.0698(11) Uani 1 1 d . . . . .
H37 H 0.520083 0.864278 0.383431 0.084 Uiso 1 1 calc R . . . .
C38 C 0.1581(6) -0.1967(2) 0.30807(15) 0.0752(13) Uani 1 1 d . . . . .
H38 H 0.151888 -0.245836 0.303872 0.090 Uiso 1 1 calc R . . . .
C39 C 0.2691(5) -0.0865(2) 0.28985(13) 0.0650(10) Uani 1 1 d . . . . .
C40 C 0.3613(5) 0.7161(2) 0.40966(12) 0.0608(10) Uani 1 1 d . . . . .
C41 C 0.5318(5) 0.7038(2) 0.34835(14) 0.0660(11) Uani 1 1 d . . . . .
C42 C 0.5642(6) 0.7746(2) 0.35138(15) 0.0712(12) Uani 1 1 d . . . . .
H42 H 0.633857 0.794939 0.331837 0.085 Uiso 1 1 calc R . . . .
C43 C 0.3983(5) 0.7869(2) 0.41092(13) 0.0651(11) Uani 1 1 d . . . . .
H43 H 0.353767 0.815889 0.432256 0.078 Uiso 1 1 calc R . . . .
C44 C 0.2539(6) -0.1574(2) 0.28334(15) 0.0754(12) Uani 1 1 d . . . . .
H44 H 0.310904 -0.179421 0.261303 0.090 Uiso 1 1 calc R . . . .
C45 C 0.0700(6) -0.1644(2) 0.33935(15) 0.0718(12) Uani 1 1 d . . . . .
H45 H -0.000333 -0.191480 0.355252 0.086 Uiso 1 1 calc R . . . .
C47 C 0.0830(5) -0.0931(2) 0.34775(13) 0.0617(10) Uani 1 1 d . . . . .
C49 C 0.6058(6) 0.6593(3) 0.31301(17) 0.0782(13) Uani 1 1 d . . . . .
H49 H 0.564402 0.610887 0.315987 0.094 Uiso 1 1 calc R . . . .
C52 C 0.2547(6) 0.6835(3) 0.44167(14) 0.0763(13) Uani 1 1 d . . . . .
H52 H 0.287084 0.633765 0.445761 0.092 Uiso 1 1 calc R . . . .
C53 C 0.3758(7) -0.0435(3) 0.26209(17) 0.0888(15) Uani 1 1 d . . . . .
H53 H 0.361335 0.006648 0.270134 0.107 Uiso 1 1 calc R . . . .
C57 C -0.0077(6) -0.0583(3) 0.38256(16) 0.0795(13) Uani 1 1 d . . . . .
H57 H 0.033433 -0.009782 0.386321 0.095 Uiso 1 1 calc R . . . .
C61 C 0.7784(6) 0.6545(3) 0.3207(2) 0.0990(17) Uani 1 1 d . . . . .
H61A H 0.824619 0.700489 0.316191 0.148 Uiso 1 1 calc GR . . . .
H61B H 0.819974 0.620970 0.300007 0.148 Uiso 1 1 calc GR . . . .
H61C H 0.802846 0.638947 0.350971 0.148 Uiso 1 1 calc GR . . . .
C63 C 0.2687(7) 0.7185(4) 0.48684(16) 0.122(3) Uani 1 1 d . . . . .
H63A H 0.223098 0.765287 0.484943 0.184 Uiso 1 1 calc GR . . . .
H63B H 0.377948 0.722167 0.496440 0.184 Uiso 1 1 calc GR . . . .
H63C H 0.214068 0.690483 0.508143 0.184 Uiso 1 1 calc GR . . . .
C64 C 0.0912(7) 0.6832(4) 0.42544(18) 0.1025(19) Uani 1 1 d . . . . .
H64A H 0.052974 0.731289 0.423350 0.154 Uiso 1 1 calc GR . . . .
H64B H 0.029587 0.656789 0.445928 0.154 Uiso 1 1 calc GR . . . .
H64C H 0.082687 0.661272 0.396289 0.154 Uiso 1 1 calc GR . . . .
C69 C 0.5555(7) 0.6847(4) 0.26617(17) 0.1051(19) Uani 1 1 d . . . . .
H69A H 0.442520 0.685785 0.263013 0.158 Uiso 1 1 calc GR . . . .
H69B H 0.595686 0.652620 0.244319 0.158 Uiso 1 1 calc GR . . . .
H69C H 0.596539 0.731617 0.261490 0.158 Uiso 1 1 calc GR . . . .
C70 C 0.3374(8) -0.0502(4) 0.21325(19) 0.110(2) Uani 1 1 d . . . . .
H70A H 0.405509 -0.019725 0.197033 0.165 Uiso 1 1 calc GR . . . .
H70B H 0.229651 -0.036487 0.206927 0.165 Uiso 1 1 calc GR . . . .
H70C H 0.351963 -0.098729 0.204128 0.165 Uiso 1 1 calc GR . . . .
C72 C 0.009(2) -0.0927(7) 0.4256(3) 0.307(11) Uani 1 1 d . . . . .
H72A H -0.009279 -0.142966 0.422008 0.460 Uiso 1 1 calc GR . . . .
H72B H -0.066625 -0.073292 0.445270 0.460 Uiso 1 1 calc GR . . . .
H72C H 0.113411 -0.084973 0.438357 0.460 Uiso 1 1 calc GR . . . .
C75 C -0.1732(9) -0.0525(6) 0.3698(4) 0.199(6) Uani 1 1 d . . . . .
H75A H -0.185785 -0.044896 0.337907 0.298 Uiso 1 1 calc GR . . . .
H75B H -0.217748 -0.012980 0.385281 0.298 Uiso 1 1 calc GR . . . .
H75C H -0.226123 -0.095587 0.377613 0.298 Uiso 1 1 calc GR . . . .
C76 C 0.5411(9) -0.0613(6) 0.2726(3) 0.190(5) Uani 1 1 d . . . . .
H76A H 0.561270 -0.109111 0.262975 0.285 Uiso 1 1 calc GR . . . .
H76B H 0.563063 -0.057501 0.304413 0.285 Uiso 1 1 calc GR . . . .
H76C H 0.607461 -0.028847 0.257193 0.285 Uiso 1 1 calc GR . . . .
C35 C 0.154(2) 0.3592(6) 0.4763(6) 0.076(3) Uani 0.608(15) 1 d D U P A 1
C36 C 0.0514(6) 0.3335(4) 0.44092(16) 0.0927(11) Uani 1 1 d D U . . .
C46 C 0.115(3) 0.2144(6) 0.4590(6) 0.096(4) Uani 0.608(15) 1 d D U P A 1
C48 C 0.244(2) 0.3075(6) 0.5015(7) 0.072(3) Uani 0.608(15) 1 d D U P A 1
H48 H 0.320079 0.322579 0.522976 0.086 Uiso 0.608(15) 1 calc R . P A 1
C50 C 0.221(2) 0.2376(7) 0.4949(7) 0.093(4) Uani 0.608(15) 1 d D U P A 1
H50 H 0.272764 0.204426 0.513423 0.112 Uiso 0.608(15) 1 calc R . P A 1
C51 C 0.0293(7) 0.2637(4) 0.4365(2) 0.1056(13) Uani 1 1 d D U . . .
C54 C -0.1630(16) 0.3047(11) 0.3766(5) 0.119(3) Uani 0.608(15) 1 d D U P A 1
H54 H -0.236132 0.292469 0.353650 0.142 Uiso 0.608(15) 1 calc R . P A 1
C55 C 0.1866(16) 0.4291(5) 0.4816(4) 0.081(2) Uani 0.608(15) 1 d D U P A 1
H55 H 0.266341 0.444044 0.501995 0.097 Uiso 0.608(15) 1 calc R . P A 1
C56 C -0.0313(12) 0.3913(8) 0.4172(3) 0.098(2) Uani 0.608(15) 1 d D U P A 1
C58 C -0.0120(14) 0.4612(8) 0.4231(4) 0.101(3) Uani 0.608(15) 1 d D U P A 1
H58 H -0.069016 0.494999 0.406223 0.121 Uiso 0.608(15) 1 calc R . P A 1
C59 C -0.0915(13) 0.2497(9) 0.3996(4) 0.108(2) Uani 0.608(15) 1 d D U P A 1
C60 C 0.0981(14) 0.4790(6) 0.4559(4) 0.089(3) Uani 0.608(15) 1 d D U P A 1
H60 H 0.115765 0.527170 0.461687 0.107 Uiso 0.608(15) 1 calc R . P A 1
C62 C -0.0456(18) 0.1308(9) 0.4181(6) 0.117(3) Uani 0.608(15) 1 d D U P A 1
H62 H -0.073803 0.083478 0.412823 0.140 Uiso 0.608(15) 1 calc R . P A 1
C65 C -0.1220(16) 0.1835(10) 0.3924(5) 0.130(4) Uani 0.608(15) 1 d D U P A 1
H65 H -0.196047 0.170693 0.369834 0.157 Uiso 0.608(15) 1 calc R . P A 1
C66 C 0.0713(15) 0.1455(7) 0.4514(4) 0.110(3) Uani 0.608(15) 1 d D U P A 1
H66 H 0.118625 0.108741 0.468095 0.132 Uiso 0.608(15) 1 calc R . P A 1
C71 C -0.1395(12) 0.3736(9) 0.3837(3) 0.109(3) Uani 0.608(15) 1 d D U P A 1
H71 H -0.193732 0.408100 0.366636 0.131 Uiso 0.608(15) 1 calc R . P A 1
C71A C -0.151(3) 0.3254(16) 0.3775(8) 0.130(7) Uani 0.392(15) 1 d D U P A 2
H71A H -0.213004 0.351047 0.356472 0.156 Uiso 0.392(15) 1 calc R . P A 2
C35A C 0.170(4) 0.3631(9) 0.4689(9) 0.076(5) Uani 0.392(15) 1 d D U P A 2
C48A C 0.254(4) 0.3171(10) 0.4988(11) 0.078(6) Uani 0.392(15) 1 d D U P A 2
H48A H 0.326201 0.335255 0.520422 0.094 Uiso 0.392(15) 1 calc R . P A 2
C55A C 0.152(3) 0.4334(10) 0.4704(8) 0.097(5) Uani 0.392(15) 1 d D U P A 2
H55A H 0.205452 0.460302 0.492557 0.117 Uiso 0.392(15) 1 calc R . P A 2
C56A C -0.0494(17) 0.3597(12) 0.4069(5) 0.099(3) Uani 0.392(15) 1 d D U P A 2
C50A C 0.229(3) 0.2474(10) 0.4954(8) 0.080(4) Uani 0.392(15) 1 d D U P A 2
H50A H 0.295285 0.216783 0.512169 0.096 Uiso 0.392(15) 1 calc R . P A 2
C60A C 0.052(2) 0.4660(9) 0.4384(7) 0.093(4) Uani 0.392(15) 1 d D U P A 2
H60A H 0.049181 0.515573 0.438587 0.111 Uiso 0.392(15) 1 calc R . P A 2
C46A C 0.104(4) 0.2166(7) 0.4670(10) 0.091(4) Uani 0.392(15) 1 d D U P A 2
C59A C -0.074(2) 0.2136(12) 0.4099(6) 0.116(4) Uani 0.392(15) 1 d D U P A 2
C58A C -0.043(2) 0.4320(12) 0.4063(7) 0.114(4) Uani 0.392(15) 1 d D U P A 2
H58A H -0.101901 0.457920 0.384760 0.137 Uiso 0.392(15) 1 calc R . P A 2
C66A C 0.103(3) 0.1416(8) 0.4699(8) 0.125(5) Uani 0.392(15) 1 d D U P A 2
H66A H 0.174628 0.117472 0.489054 0.149 Uiso 0.392(15) 1 calc R . P A 2
C54A C -0.162(2) 0.2550(15) 0.3794(6) 0.127(4) Uani 0.392(15) 1 d D U P A 2
H54A H -0.231451 0.232174 0.359169 0.153 Uiso 0.392(15) 1 calc R . P A 2
C65A C -0.097(3) 0.1466(14) 0.4115(11) 0.151(6) Uani 0.392(15) 1 d D U P A 2
H65A H -0.171929 0.125295 0.392004 0.181 Uiso 0.392(15) 1 calc R . P A 2
C62A C -0.008(3) 0.1052(11) 0.4429(9) 0.138(5) Uani 0.392(15) 1 d D U P A 2
H62A H -0.023132 0.056284 0.445454 0.165 Uiso 0.392(15) 1 calc R . P A 2


_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
C1 C3 1.429(5) . ?
C1 C5 1.428(5) . ?
C1 C8 1.415(5) . ?
C2 C6 1.431(5) . ?
C2 C9 1.413(5) . ?
C2 C16 1.424(5) . ?
C3 C9 1.469(5) . ?
C3 C17 1.382(5) . ?
N4 C18 1.448(5) . ?
N4 C23 1.402(5) . ?
N4 C28 1.399(5) . ?
C5 C6 1.468(5) . ?
C5 C25 1.390(5) . ?
C6 C24 1.390(5) . ?
C7 C8 1.417(5) . ?
C7 C23 1.478(5) . ?
C7 C31 1.376(5) . ?
C8 C13 1.412(5) . ?
C9 C20 1.393(5) . ?
N10 C22 1.400(5) . ?
N10 C30 1.390(5) . ?
N10 C32 1.456(5) . ?
C11 C16 1.421(5) . ?
C11 C29 1.371(5) . ?
C11 C30 1.479(5) . ?
C12 C16 1.406(5) . ?
C12 C22 1.482(5) . ?
C12 C26 1.382(5) . ?
C13 C19 1.371(5) . ?
C13 C28 1.480(5) . ?
O14 C23 1.211(5) . ?
O15 C22 1.209(5) . ?
C17 C19 1.397(5) . ?
C18 C39 1.387(6) . ?
C18 C47 1.399(5) . ?
C20 C29 1.390(5) . ?
O21 C28 1.214(5) . ?
C24 C26 1.389(5) . ?
C25 C31 1.391(5) . ?
O27 C30 1.219(5) . ?
C32 C40 1.398(5) . ?
C32 C41 1.390(5) . ?
C37 C42 1.370(6) . ?
C37 C43 1.374(6) . ?
C38 C44 1.372(7) . ?
C38 C45 1.393(7) . ?
C39 C44 1.377(6) . ?
C39 C53 1.524(7) . ?
C40 C43 1.394(6) . ?
C40 C52 1.508(6) . ?
C41 C42 1.387(6) . ?
C41 C49 1.535(6) . ?
C45 C47 1.392(6) . ?
C47 C57 1.504(6) . ?
C49 C61 1.506(7) . ?
C49 C69 1.547(8) . ?
C52 C63 1.527(7) . ?
C52 C64 1.478(8) . ?
C53 C70 1.511(8) . ?
C53 C76 1.492(10) . ?
C57 C72 1.466(10) . ?
C57 C75 1.472(10) . ?
C35 C36 1.449(11) . ?
C35 C48 1.454(11) . ?
C35 C55 1.376(11) . ?
C36 C51 1.356(9) . ?
C36 C56 1.488(12) . ?
C36 C35A 1.419(14) . ?
C36 C56A 1.414(14) . ?
C46 C50 1.460(12) . ?
C46 C51 1.364(13) . ?
C46 C66 1.390(12) . ?
C48 C50 1.368(11) . ?
C51 C59 1.520(12) . ?
C51 C46A 1.425(15) . ?
C51 C59A 1.516(14) . ?
C54 C59 1.39(2) . ?
C54 C71 1.35(2) . ?
C55 C60 1.433(12) . ?
C56 C58 1.359(17) . ?
C56 C71 1.392(15) . ?
C58 C60 1.390(15) . ?
C59 C65 1.31(2) . ?
C62 C65 1.42(2) . ?
C62 C66 1.425(16) . ?
C71A C56A 1.391(19) . ?
C71A C54A 1.35(3) . ?
C35A C48A 1.440(14) . ?
C35A C55A 1.357(15) . ?
C48A C50A 1.357(14) . ?
C55A C60A 1.416(17) . ?
C56A C58A 1.38(2) . ?
C50A C46A 1.479(15) . ?
C60A C58A 1.408(19) . ?
C46A C66A 1.439(15) . ?
C59A C54A 1.42(2) . ?
C59A C65A 1.30(2) . ?
C66A C62A 1.420(19) . ?
C65A C62A 1.44(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
C5 C1 C3 121.9(3) . . ?
C8 C1 C3 118.9(3) . . ?
C8 C1 C5 119.2(3) . . ?
C9 C2 C6 121.5(3) . . ?
C9 C2 C16 119.8(3) . . ?
C16 C2 C6 118.7(3) . . ?
C1 C3 C9 118.5(3) . . ?
C17 C3 C1 118.7(3) . . ?
C17 C3 C9 122.8(3) . . ?
C23 N4 C18 117.6(3) . . ?
C28 N4 C18 117.8(3) . . ?
C28 N4 C23 124.6(3) . . ?
C1 C5 C6 119.0(3) . . ?
C25 C5 C1 118.9(3) . . ?
C25 C5 C6 122.1(3) . . ?
C2 C6 C5 119.1(3) . . ?
C24 C6 C2 118.3(3) . . ?
C24 C6 C5 122.6(3) . . ?
C8 C7 C23 120.4(3) . . ?
C31 C7 C8 120.0(3) . . ?
C31 C7 C23 119.6(3) . . ?
C1 C8 C7 119.8(3) . . ?
C13 C8 C1 120.4(3) . . ?
C13 C8 C7 119.8(3) . . ?
C2 C9 C3 120.0(3) . . ?
C20 C9 C2 118.7(3) . . ?
C20 C9 C3 121.3(3) . . ?
C22 N10 C32 117.3(3) . . ?
C30 N10 C22 125.0(3) . . ?
C30 N10 C32 117.4(3) . . ?
C16 C11 C30 119.8(3) . . ?
C29 C11 C16 120.1(3) . . ?
C29 C11 C30 120.0(3) . . ?
C16 C12 C22 121.3(3) . . ?
C26 C12 C16 119.4(3) . . ?
C26 C12 C22 119.4(3) . . ?
C8 C13 C28 121.0(3) . . ?
C19 C13 C8 119.7(3) . . ?
C19 C13 C28 119.3(3) . . ?
C11 C16 C2 119.1(3) . . ?
C12 C16 C2 120.9(3) . . ?
C12 C16 C11 120.0(3) . . ?
C3 C17 C19 121.8(3) . . ?
C39 C18 N4 118.6(3) . . ?
C39 C18 C47 122.8(4) . . ?
C47 C18 N4 118.6(3) . . ?
C13 C19 C17 120.4(4) . . ?
C29 C20 C9 121.7(4) . . ?
N10 C22 C12 116.2(3) . . ?
O15 C22 N10 120.9(3) . . ?
O15 C22 C12 122.9(4) . . ?
N4 C23 C7 117.2(3) . . ?
O14 C23 N4 120.1(4) . . ?
O14 C23 C7 122.7(4) . . ?
C26 C24 C6 122.5(4) . . ?
C5 C25 C31 121.5(4) . . ?
C12 C26 C24 120.3(4) . . ?
N4 C28 C13 116.8(3) . . ?
O21 C28 N4 120.1(4) . . ?
O21 C28 C13 123.1(4) . . ?
C11 C29 C20 120.5(4) . . ?
N10 C30 C11 117.6(3) . . ?
O27 C30 N10 120.3(4) . . ?
O27 C30 C11 122.1(4) . . ?
C7 C31 C25 120.6(3) . . ?
C40 C32 N10 118.3(3) . . ?
C41 C32 N10 119.2(3) . . ?
C41 C32 C40 122.5(4) . . ?
C42 C37 C43 120.0(4) . . ?
C44 C38 C45 119.7(4) . . ?
C18 C39 C53 121.1(4) . . ?
C44 C39 C18 118.2(4) . . ?
C44 C39 C53 120.7(4) . . ?
C32 C40 C52 121.1(4) . . ?
C43 C40 C32 116.8(4) . . ?
C43 C40 C52 122.1(4) . . ?
C32 C41 C49 122.2(4) . . ?
C42 C41 C32 117.9(4) . . ?
C42 C41 C49 119.9(4) . . ?
C37 C42 C41 121.1(4) . . ?
C37 C43 C40 121.7(4) . . ?
C38 C44 C39 121.3(4) . . ?
C47 C45 C38 121.3(4) . . ?
C18 C47 C57 121.8(4) . . ?
C45 C47 C18 116.7(4) . . ?
C45 C47 C57 121.6(4) . . ?
C41 C49 C69 111.1(4) . . ?
C61 C49 C41 111.7(4) . . ?
C61 C49 C69 113.4(4) . . ?
C40 C52 C63 111.9(5) . . ?
C64 C52 C40 113.2(4) . . ?
C64 C52 C63 109.6(4) . . ?
C70 C53 C39 112.7(5) . . ?
C76 C53 C39 111.1(5) . . ?
C76 C53 C70 110.8(6) . . ?
C72 C57 C47 113.4(5) . . ?
C72 C57 C75 108.8(9) . . ?
C75 C57 C47 112.6(5) . . ?
C36 C35 C48 117.0(9) . . ?
C55 C35 C36 122.2(9) . . ?
C55 C35 C48 119.9(9) . . ?
C35 C36 C56 111.8(9) . . ?
C51 C36 C35 119.2(7) . . ?
C51 C36 C56 128.5(8) . . ?
C51 C36 C35A 123.3(9) . . ?
C51 C36 C56A 101.4(10) . . ?
C56A C36 C35A 134.4(12) . . ?
C51 C46 C50 118.1(10) . . ?
C51 C46 C66 115.9(11) . . ?
C66 C46 C50 124.7(11) . . ?
C50 C48 C35 121.1(10) . . ?
C48 C50 C46 119.5(11) . . ?
C36 C51 C46 124.1(8) . . ?
C36 C51 C59 109.6(9) . . ?
C36 C51 C46A 120.0(9) . . ?
C36 C51 C59A 138.9(12) . . ?
C46 C51 C59 126.0(10) . . ?
C46A C51 C59A 100.5(13) . . ?
C71 C54 C59 126.8(14) . . ?
C35 C55 C60 119.0(10) . . ?
C58 C56 C36 127.9(11) . . ?
C58 C56 C71 114.3(11) . . ?
C71 C56 C36 117.7(12) . . ?
C56 C58 C60 114.4(10) . . ?
C54 C59 C51 120.7(13) . . ?
C65 C59 C51 114.7(14) . . ?
C65 C59 C54 124.5(13) . . ?
C58 C60 C55 123.9(11) . . ?
C65 C62 C66 123.1(13) . . ?
C59 C65 C62 120.8(13) . . ?
C46 C66 C62 119.0(13) . . ?
C54 C71 C56 116.4(13) . . ?
C54A C71A C56A 119(2) . . ?
C36 C35A C48A 117.7(13) . . ?
C55A C35A C36 109.7(15) . . ?
C55A C35A C48A 129.9(15) . . ?
C50A C48A C35A 118.7(14) . . ?
C35A C55A C60A 118.7(15) . . ?
C71A C56A C36 130.8(18) . . ?
C58A C56A C36 110.0(14) . . ?
C58A C56A C71A 119.1(16) . . ?
C48A C50A C46A 123.2(14) . . ?
C58A C60A C55A 126.3(16) . . ?
C51 C46A C50A 115.2(14) . . ?
C51 C46A C66A 132.0(15) . . ?
C66A C46A C50A 111.4(14) . . ?
C54A C59A C51 106.2(15) . . ?
C65A C59A C51 134(2) . . ?
C65A C59A C54A 119.8(17) . . ?
C56A C58A C60A 118.4(15) . . ?
C62A C66A C46A 117.3(17) . . ?
C71A C54A C59A 123.6(17) . . ?
C59A C65A C62A 119(2) . . ?
C66A C62A C65A 116.2(17) . . ?

_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 -0.499 0.000 0.500 166.2 51.8 ?
2 -0.468 0.500 0.000 166.2 51.8 ?
3 0.329 0.648 0.193 50.3 6.2 ?
4 0.329 0.852 0.693 50.3 6.2 ?
5 0.671 0.148 0.307 50.3 6.2 ?
6 0.671 0.352 0.807 50.3 6.2 ?

_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 1.715
_oxdiff_exptl_absorpt_empirical_full_min 0.354
