# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_eo1_100k_long_dmfslowecap
_database_code_depnum_ccdc_archive 'CCDC 1991494'
loop_
_audit_author_name
_audit_author_address
'Gediminas Kreiza'
;Vilnius University, Institute of Photonics and Nanotechnology
Lithuania
;
_audit_update_record             
;
2020-03-19 deposited with the CCDC.	2020-05-11 downloaded from the CCDC.
;
_audit_creation_date             2020-03-18
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.10.09 svn.r3662 for Rigaku Oxford Diffraction, GUI svn.r5959)
;
_chemical_name_common            ?
_chemical_name_systematic        
3,6-ditert-butyl-9-[7-(3,6-ditert-butylcarbazol-9-yl)-1,8-naphthyridin-2-yl]carbazole
_chemical_formula_moiety         'C48 H52 N4'
_chemical_formula_sum            'C48 H52 N4'
_chemical_formula_weight         684.93
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C48 H52 N4'
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'

_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                   30.1012(6)
_cell_length_b                   6.18300(10)
_cell_length_c                   21.6823(4)
_cell_angle_alpha                90
_cell_angle_beta                 107.347(2)
_cell_angle_gamma                90
_cell_volume                     3851.87(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9604
_cell_measurement_temperature    100.00(13)
_cell_measurement_theta_min      3.0790
_cell_measurement_theta_max      71.2560
_exptl_absorpt_coefficient_mu    0.524
_exptl_absorpt_correction_T_min  0.678
_exptl_absorpt_correction_T_max  1.000
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.69a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1472
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-10 0 14 0.0230
2 4 0 0.1621
-2 -4 0 0.2615
19 0 -1 0.0060
-19 0 2 0.0204
4 0 -14 0.0204
-4 0 14 0.0204
-17 1 0 0.0767
-6 0 -11 0.0243
15 0 -12 0.0162
18 0 -9 0.0148

_exptl_crystal_preparation       ffhg,Luminescent
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: DMF'
_exptl_crystal_size_min          0.039
_exptl_crystal_size_max          0.507
_exptl_crystal_size_mid          0.046
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-10.3802 -0.0577 13.6102 0.0259 0.1713 -0.9849
2.4417 3.9785 -0.0067 -0.1299 -0.9835 -0.1257
-2.3765 -3.9793 -0.0798 0.1297 0.9827 0.1320
19.1452 0.0941 -1.4240 0.8918 -0.3154 0.3245
-19.3434 -0.0518 2.2307 -0.8723 0.3082 -0.3795
4.0424 0.0361 -14.0078 -0.3562 -0.0691 0.9319
-4.0424 -0.0361 14.0078 0.3562 0.0691 -0.9319
-17.3664 1.4293 -0.1582 -0.9621 -0.0740 -0.2626
-6.4359 0.0002 -11.2966 -0.7687 0.0996 0.6319
14.8163 0.1025 -11.9396 0.2586 -0.2500 0.9331
18.3129 -0.0374 -8.6343 0.5727 -0.2706 0.7738

_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_number            21087
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_min         3.076
_diffrn_reflns_theta_max         71.879
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(13)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -16.00   9.00   0.50   52.51    --  -55.56  19.00 -60.00   50
  2  ω    -15.00  27.00   0.50   52.51    --  -55.56  19.00 -30.00   84
  3  ω    -16.00  27.00   0.50   52.51    --  -55.56  19.00  30.00   86
  4  ω    -14.00  17.00   0.50   52.51    --  -55.56  19.00  60.00   62
  5  ω    -15.00  26.00   0.50   52.51    --  -55.56  19.00  90.00   82
  6  ω    -52.00 -26.00   0.50   10.00    -- -106.00  50.00 120.00   52
  7  ω    -78.00 -28.00   0.50   10.00    -- -106.00  63.00 120.00  100
  8  ω    -61.00 -35.00   0.50   10.00    -- -106.00 111.00 -30.00   52
  9  ω    -37.00  22.00   0.50   52.51    --  -55.56  37.00 -90.00  118
 10  ω    -10.00  78.00   0.50   13.13    --    0.00  19.00-120.00  176
 11  ω     12.00  37.00   0.50   13.13    --    0.00-115.00-149.00   50
 12  ω    -25.00   0.00   0.50   52.51    --   55.56 -19.00-150.00   50
 13  ω     30.00  78.00   0.50   10.00    --  111.11 -63.00-150.00   96
 14  ω     83.00 109.00   0.50   10.00    --  111.11-115.00-149.00   52
 15  ω     60.00 104.00   0.50   10.00    --  111.11-111.00 -60.00   88
 16  ω     28.00  54.00   0.50   10.00    --  111.11 -50.00  30.00   52
 17  ω     19.00  94.00   0.50   10.00    --  111.11 -91.00  30.00  150
 18  ω     40.00  65.00   0.50   13.13    --    0.00-164.00  63.00   50
 19  ω    -56.00 -23.00   0.50   10.00    -- -106.00  50.00-180.00   66
 20  ω   -103.00 -65.00   0.50   10.00    -- -106.00 115.00 -59.00   76
 21  ω   -131.00-106.00   0.50   10.00    -- -106.00 164.00  87.00   50
 22  ω    -88.00 -63.00   0.50   13.13    --    0.00 164.00  87.00   50
 23  ω    -94.00 -69.00   0.50   13.13    --    0.00 178.00 -90.00   50
 24  ω     52.00 135.00   0.50   10.00    --  111.11 164.00  87.00  166
 25  ω     78.00 136.00   0.50   52.51    --   55.56 164.00  87.00  116
 26  ω     54.00 142.00   0.50   10.00    --  111.11 178.00 -90.00  176
 27  ω     42.00 144.00   0.50   10.00    --  111.11 178.00 120.00  204
 28  ω     44.00  94.00   0.50   10.00    --  111.11 178.00   0.00  100
 29  ω   -109.00 -84.00   0.50   52.51    --  -55.56-115.00-149.00   50
 30  ω   -149.00 -62.00   0.50   52.51    --  -55.56-164.00  63.00  174
 31  ω   -118.00 -93.00   0.50   10.00    -- -106.00-164.00  63.00   50
 32  ω   -175.00 -72.00   0.50   10.00    -- -106.00 -63.00  60.00  206
;
_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      0.0498384000
_diffrn_orient_matrix_UB_12      -0.0631615000
_diffrn_orient_matrix_UB_13      0.0396489000
_diffrn_orient_matrix_UB_21      -0.0153101000
_diffrn_orient_matrix_UB_22      -0.2378155000
_diffrn_orient_matrix_UB_23      -0.0000985000
_diffrn_orient_matrix_UB_31      0.0124559000
_diffrn_orient_matrix_UB_32      -0.0393507000
_diffrn_orient_matrix_UB_33      -0.0630303000
_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                6205
_reflns_number_total             7334
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_computing_structure_solution    
;

;
_refine_diff_density_min         -0.202
_refine_diff_density_max         0.215
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       0.00048(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         7334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0412
_refine_ls_restrained_S_all      1.041
_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)+(0.0543P)²+1.2020P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1070
_refine_ls_wR_factor_ref         0.1119
_refine_special_details          ?
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N001 N 0.83158(4) 0.78380(18) 0.21792(5) 0.0274(3) Uani 1 1 d . . . . .
N002 N 0.71238(4) 0.61555(17) 0.30478(5) 0.0282(3) Uani 1 1 d . . . . .
N003 N 0.65160(4) 0.55253(18) 0.34773(5) 0.0280(3) Uani 1 1 d . . . . .
N004 N 0.77268(4) 0.69179(18) 0.26278(5) 0.0277(3) Uani 1 1 d . . . . .
C005 C 0.66012(5) 0.7147(2) 0.39582(6) 0.0260(3) Uani 1 1 d . . . . .
C006 C 0.86913(5) 0.8840(2) 0.26240(6) 0.0279(3) Uani 1 1 d . . . . .
C007 C 0.83025(5) 0.8527(2) 0.15589(6) 0.0263(3) Uani 1 1 d . . . . .
C008 C 0.58967(5) 0.5564(2) 0.38836(6) 0.0266(3) Uani 1 1 d . . . . .
C009 C 0.86638(4) 1.0019(2) 0.16129(6) 0.0274(3) Uani 1 1 d . . . . .
C00A C 0.62261(5) 0.7195(2) 0.42175(6) 0.0259(3) Uani 1 1 d . . . . .
C00B C 0.66083(5) 0.9962(2) 0.49754(6) 0.0279(3) Uani 1 1 d . . . . .
C00C C 0.74425(5) 0.5391(2) 0.27662(6) 0.0267(3) Uani 1 1 d . . . . .
C00D C 0.54704(5) 0.4879(2) 0.39465(6) 0.0276(3) Uani 1 1 d . . . . .
H00D H 0.535156 0.553356 0.425002 0.033 Uiso 1 1 calc R U . . .
C00E C 0.68581(5) 0.2472(2) 0.30758(7) 0.0299(3) Uani 1 1 d . . . . .
H00E H 0.665839 0.153244 0.319835 0.036 Uiso 1 1 calc R U . . .
C00F C 0.68416(5) 0.4737(2) 0.31849(6) 0.0273(3) Uani 1 1 d . . . . .
C00G C 0.74705(5) 0.3183(2) 0.26125(6) 0.0289(3) Uani 1 1 d . . . . .
C00H C 0.60824(5) 0.4580(2) 0.34351(6) 0.0275(3) Uani 1 1 d . . . . .
C00I C 0.80196(5) 0.6248(2) 0.23221(6) 0.0279(3) Uani 1 1 d . . . . .
C00J C 0.87079(5) 1.1024(2) 0.10558(6) 0.0290(3) Uani 1 1 d . . . . .
H00J H 0.894455 1.202471 0.108889 0.035 Uiso 1 1 calc R U . . .
C00K C 0.62320(5) 0.8598(2) 0.47207(6) 0.0284(3) Uani 1 1 d . . . . .
H00K H 0.598140 0.862346 0.488827 0.034 Uiso 1 1 calc R U . . .
C00L C 0.89168(5) 1.0196(2) 0.22922(6) 0.0284(3) Uani 1 1 d . . . . .
C00M C 0.69760(5) 0.9877(2) 0.47031(6) 0.0287(3) Uani 1 1 d . . . . .
H00M H 0.722891 1.079284 0.486731 0.034 Uiso 1 1 calc R U . . .
C00N C 0.69815(5) 0.8495(2) 0.42003(6) 0.0278(3) Uani 1 1 d . . . . .
H00N H 0.723169 0.847444 0.403187 0.033 Uiso 1 1 calc R U . . .
C00O C 0.84006(5) 1.0538(2) 0.04537(6) 0.0296(3) Uani 1 1 d . . . . .
C00P C 0.47665(5) 0.2340(2) 0.36359(7) 0.0302(3) Uani 1 1 d . . . . .
C00Q C 0.80456(5) 0.9030(2) 0.04224(7) 0.0312(3) Uani 1 1 d . . . . .
H00Q H 0.783969 0.869541 0.002025 0.037 Uiso 1 1 calc R U . . .
C00R C 0.58274(5) 0.3011(2) 0.30155(7) 0.0322(3) Uani 1 1 d . . . . .
H00R H 0.593799 0.241041 0.269639 0.039 Uiso 1 1 calc R U . . .
C00S C 0.52232(5) 0.3235(2) 0.35609(7) 0.0284(3) Uani 1 1 d . . . . .
C00T C 0.79883(5) 0.8016(2) 0.09648(7) 0.0300(3) Uani 1 1 d . . . . .
H00T H 0.774859 0.703201 0.093151 0.036 Uiso 1 1 calc R U . . .
C00U C 0.71701(5) 0.1713(2) 0.27904(7) 0.0305(3) Uani 1 1 d . . . . .
H00U H 0.718679 0.024129 0.271210 0.037 Uiso 1 1 calc R U . . .
C00V C 0.54054(5) 0.2372(2) 0.30868(7) 0.0322(3) Uani 1 1 d . . . . .
H00V H 0.523407 0.132352 0.280841 0.039 Uiso 1 1 calc R U . . .
C00W C 0.84499(5) 1.1614(2) -0.01614(7) 0.0323(3) Uani 1 1 d . . . . .
C00X C 0.80619(5) 0.4107(2) 0.21308(7) 0.0339(3) Uani 1 1 d . . . . .
H00X H 0.826956 0.374956 0.190394 0.041 Uiso 1 1 calc R U . . .
C00Y C 0.77899(5) 0.2570(2) 0.22873(7) 0.0332(3) Uani 1 1 d . . . . .
H00Y H 0.781556 0.112936 0.217979 0.040 Uiso 1 1 calc R U . . .
C00Z C 0.88527(5) 0.8625(2) 0.32913(7) 0.0341(3) Uani 1 1 d . . . . .
H00Z H 0.870069 0.774349 0.351143 0.041 Uiso 1 1 calc R U . . .
C010 C 0.66251(5) 1.1386(2) 0.55620(7) 0.0307(3) Uani 1 1 d . . . . .
C011 C 0.93092(5) 1.1353(3) 0.26374(7) 0.0349(3) Uani 1 1 d . . . . .
H011 H 0.945594 1.227214 0.241962 0.042 Uiso 1 1 calc R U . . .
C012 C 0.67044(5) 0.9896(2) 0.61537(7) 0.0352(3) Uani 1 1 d . . . . .
H01A H 0.646406 0.881888 0.606803 0.053 Uiso 1 1 calc R U . . .
H01B H 0.669668 1.073813 0.652237 0.053 Uiso 1 1 calc R U . . .
H01C H 0.700203 0.920251 0.623978 0.053 Uiso 1 1 calc R U . . .
C013 C 0.61643(5) 1.2588(2) 0.54624(7) 0.0384(4) Uani 1 1 d . . . . .
H01D H 0.610922 1.352193 0.509344 0.058 Uiso 1 1 calc R U . . .
H01E H 0.617965 1.343636 0.583915 0.058 Uiso 1 1 calc R U . . .
H01F H 0.591503 1.156093 0.539231 0.058 Uiso 1 1 calc R U . . .
C014 C 0.92478(5) 0.9771(3) 0.36169(7) 0.0366(3) Uani 1 1 d . . . . .
H014 H 0.936254 0.962193 0.406322 0.044 Uiso 1 1 calc R U . . .
C015 C 0.94836(5) 1.1146(3) 0.33054(7) 0.0366(3) Uani 1 1 d . . . . .
C016 C 0.48046(6) -0.0123(2) 0.37138(8) 0.0387(4) Uani 1 1 d . . . . .
H01G H 0.486435 -0.074691 0.334100 0.058 Uiso 1 1 calc R U . . .
H01H H 0.451819 -0.068896 0.375636 0.058 Uiso 1 1 calc R U . . .
H01I H 0.505496 -0.047435 0.409289 0.058 Uiso 1 1 calc R U . . .
C017 C 0.46624(5) 0.3262(3) 0.42326(8) 0.0388(4) Uani 1 1 d . . . . .
H01J H 0.491096 0.289500 0.461220 0.058 Uiso 1 1 calc R U . . .
H01K H 0.437596 0.266417 0.426499 0.058 Uiso 1 1 calc R U . . .
H01L H 0.463508 0.480718 0.419506 0.058 Uiso 1 1 calc R U . . .
C018 C 0.43642(5) 0.2922(3) 0.30385(8) 0.0428(4) Uani 1 1 d . . . . .
H01M H 0.433216 0.446614 0.300587 0.064 Uiso 1 1 calc R U . . .
H01N H 0.408119 0.229849 0.307537 0.064 Uiso 1 1 calc R U . . .
H01O H 0.442682 0.236723 0.265933 0.064 Uiso 1 1 calc R U . . .
C019 C 0.70114(6) 1.3081(3) 0.56930(8) 0.0403(4) Uani 1 1 d . . . . .
H01P H 0.730803 1.237025 0.579389 0.060 Uiso 1 1 calc R U . . .
H01Q H 0.699969 1.396874 0.605100 0.060 Uiso 1 1 calc R U . . .
H01R H 0.696921 1.396762 0.531649 0.060 Uiso 1 1 calc R U . . .
C01A C 0.99291(6) 1.2334(3) 0.36806(7) 0.0450(4) Uani 1 1 d . . . . .
C01B C 1.03434(8) 1.1395(4) 0.34314(13) 0.0410(7) Uani 0.646(3) 1 d . . P A 1
H01S H 1.063366 1.201687 0.368056 0.061 Uiso 0.646(3) 1 calc R U P A 1
H01T H 1.028661 1.175658 0.298396 0.061 Uiso 0.646(3) 1 calc R U P A 1
H01U H 1.035715 0.985159 0.348105 0.061 Uiso 0.646(3) 1 calc R U P A 1
C01C C 1.00874(10) 1.1703(5) 0.44158(12) 0.0503(8) Uani 0.646(3) 1 d . . P A 1
H01V H 1.012630 1.016302 0.445726 0.075 Uiso 0.646(3) 1 calc R U P A 1
H01W H 0.985520 1.215673 0.461051 0.075 Uiso 0.646(3) 1 calc R U P A 1
H01X H 1.037734 1.240166 0.462878 0.075 Uiso 0.646(3) 1 calc R U P A 1
C01D C 0.98870(11) 1.4621(5) 0.35977(16) 0.0529(8) Uani 0.646(3) 1 d . . P A 1
H01Y H 1.017894 1.529397 0.381646 0.079 Uiso 0.646(3) 1 calc R U P A 1
H H 0.965094 1.514635 0.377522 0.079 Uiso 0.646(3) 1 calc R U P A 1
HA H 0.980279 1.496305 0.314559 0.079 Uiso 0.646(3) 1 calc R U P A 1
C01E C 0.89272(10) 1.0869(5) -0.02468(13) 0.0394(7) Uani 0.542(2) 1 d . . P B 1
H01Z H 0.917757 1.136980 0.011289 0.059 Uiso 0.542(2) 1 calc R U P B 1
HB H 0.896051 1.146250 -0.063977 0.059 Uiso 0.542(2) 1 calc R U P B 1
HC H 0.893523 0.931851 -0.026573 0.059 Uiso 0.542(2) 1 calc R U P B 1
C01F C 0.80772(10) 1.0793(5) -0.07897(13) 0.0426(8) Uani 0.542(2) 1 d . . P B 1
H01 H 0.810080 0.925065 -0.082054 0.064 Uiso 0.542(2) 1 calc R U P B 1
HD H 0.813099 1.145909 -0.116096 0.064 Uiso 0.542(2) 1 calc R U P B 1
HE H 0.777159 1.116610 -0.077217 0.064 Uiso 0.542(2) 1 calc R U P B 1
C01G C 0.84263(11) 1.3977(5) -0.01332(14) 0.0411(8) Uani 0.542(2) 1 d . . P B 1
H1 H 0.812991 1.439872 -0.009048 0.062 Uiso 0.542(2) 1 calc R U P B 1
HF H 0.846333 1.458370 -0.052235 0.062 Uiso 0.542(2) 1 calc R U P B 1
HG H 0.867001 1.449596 0.023187 0.062 Uiso 0.542(2) 1 calc R U P B 1
C1 C 0.85318(12) 0.9993(6) -0.06061(15) 0.0385(9) Uani 0.458(2) 1 d . . P B 2
H1A H 0.881368 0.922116 -0.039990 0.058 Uiso 0.458(2) 1 calc R U P B 2
H1B H 0.855994 1.069601 -0.098744 0.058 Uiso 0.458(2) 1 calc R U P B 2
H1C H 0.827547 0.899793 -0.072287 0.058 Uiso 0.458(2) 1 calc R U P B 2
C01H C 0.80029(11) 1.2951(6) -0.04747(15) 0.0360(8) Uani 0.458(2) 1 d . . P B 2
H2 H 0.773712 1.201002 -0.057955 0.054 Uiso 0.458(2) 1 calc R U P B 2
HH H 0.802713 1.363048 -0.086142 0.054 Uiso 0.458(2) 1 calc R U P B 2
HI H 0.796789 1.403911 -0.017671 0.054 Uiso 0.458(2) 1 calc R U P B 2
C2 C 0.88488(12) 1.3359(6) 0.00045(15) 0.0382(9) Uani 0.458(2) 1 d . . P B 2
H2A H 0.878523 1.442650 0.028844 0.057 Uiso 0.458(2) 1 calc R U P B 2
H2B H 0.886352 1.404381 -0.038633 0.057 Uiso 0.458(2) 1 calc R U P B 2
H2C H 0.914104 1.267089 0.021253 0.057 Uiso 0.458(2) 1 calc R U P B 2
C3 C 1.03013(16) 1.1081(10) 0.3906(3) 0.0587(17) Uani 0.354(3) 1 d . . P A 2
H3A H 1.036830 1.035637 0.355221 0.088 Uiso 0.354(3) 1 calc R U P A 2
H3B H 1.024114 1.002810 0.419643 0.088 Uiso 0.354(3) 1 calc R U P A 2
H3C H 1.056307 1.195363 0.413151 0.088 Uiso 0.354(3) 1 calc R U P A 2
C4 C 1.00184(19) 1.4436(10) 0.3257(3) 0.0532(15) Uani 0.354(3) 1 d . . P A 2
H4A H 1.027103 1.528916 0.351866 0.080 Uiso 0.354(3) 1 calc R U P A 2
H4B H 0.974163 1.530320 0.312460 0.080 Uiso 0.354(3) 1 calc R U P A 2
H4C H 1.009429 1.393094 0.288169 0.080 Uiso 0.354(3) 1 calc R U P A 2
C5 C 0.97962(18) 1.3735(9) 0.4249(2) 0.0470(14) Uani 0.354(3) 1 d . . P A 2
H5A H 0.970033 1.276561 0.453062 0.070 Uiso 0.354(3) 1 calc R U P A 2
H5B H 0.954713 1.471784 0.405293 0.070 Uiso 0.354(3) 1 calc R U P A 2
H5C H 1.006386 1.453789 0.449325 0.070 Uiso 0.354(3) 1 calc R U 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
N001 C006 1.3933(18) . ?
N001 C007 1.4000(16) . ?
N001 C00I 1.4218(17) . ?
N002 C00C 1.3660(16) . ?
N002 C00F 1.3149(17) . ?
N003 C005 1.4137(17) . ?
N003 C00F 1.4039(16) . ?
N003 C00H 1.4077(17) . ?
N004 C00C 1.3666(16) . ?
N004 C00I 1.3177(16) . ?
C005 C00A 1.4037(18) . ?
C005 C00N 1.3865(19) . ?
C006 C00L 1.4046(18) . ?
C006 C00Z 1.3884(19) . ?
C007 C009 1.4041(19) . ?
C007 C00T 1.3881(19) . ?
C008 C00A 1.4477(19) . ?
C008 C00D 1.3961(18) . ?
C008 C00H 1.3973(18) . ?
C009 C00J 1.3996(18) . ?
C009 C00L 1.4466(19) . ?
C00A C00K 1.3898(18) . ?
C00B C00K 1.3876(19) . ?
C00B C00M 1.4024(18) . ?
C00B C010 1.5353(18) . ?
C00C C00G 1.4138(18) . ?
C00D H00D 0.9300 . ?
C00D C00S 1.3840(19) . ?
C00E H00E 0.9300 . ?
C00E C00F 1.4237(19) . ?
C00E C00U 1.3535(19) . ?
C00G C00U 1.4141(19) . ?
C00G C00Y 1.4032(19) . ?
C00H C00R 1.394(2) . ?
C00I C00X 1.4042(19) . ?
C00J H00J 0.9300 . ?
C00J C00O 1.3893(19) . ?
C00K H00K 0.9300 . ?
C00L C011 1.393(2) . ?
C00M H00M 0.9300 . ?
C00M C00N 1.3893(19) . ?
C00N H00N 0.9300 . ?
C00O C00Q 1.405(2) . ?
C00O C00W 1.5369(18) . ?
C00P C00S 1.5348(18) . ?
C00P C016 1.533(2) . ?
C00P C017 1.5293(19) . ?
C00P C018 1.529(2) . ?
C00Q H00Q 0.9300 . ?
C00Q C00T 1.3881(19) . ?
C00R H00R 0.9300 . ?
C00R C00V 1.3821(19) . ?
C00S C00V 1.4067(19) . ?
C00T H00T 0.9300 . ?
C00U H00U 0.9300 . ?
C00V H00V 0.9300 . ?
C00W C01E 1.572(3) . ?
C00W C01F 1.569(3) . ?
C00W C01G 1.464(3) . ?
C00W C1 1.462(3) . ?
C00W C01H 1.552(3) . ?
C00W C2 1.574(4) . ?
C00X H00X 0.9300 . ?
C00X C00Y 1.362(2) . ?
C00Y H00Y 0.9300 . ?
C00Z H00Z 0.9300 . ?
C00Z C014 1.383(2) . ?
C010 C012 1.539(2) . ?
C010 C013 1.531(2) . ?
C010 C019 1.528(2) . ?
C011 H011 0.9300 . ?
C011 C015 1.392(2) . ?
C012 H01A 0.9600 . ?
C012 H01B 0.9600 . ?
C012 H01C 0.9600 . ?
C013 H01D 0.9600 . ?
C013 H01E 0.9600 . ?
C013 H01F 0.9600 . ?
C014 H014 0.9300 . ?
C014 C015 1.403(2) . ?
C015 C01A 1.533(2) . ?
C016 H01G 0.9600 . ?
C016 H01H 0.9600 . ?
C016 H01I 0.9600 . ?
C017 H01J 0.9600 . ?
C017 H01K 0.9600 . ?
C017 H01L 0.9600 . ?
C018 H01M 0.9600 . ?
C018 H01N 0.9600 . ?
C018 H01O 0.9600 . ?
C019 H01P 0.9600 . ?
C019 H01Q 0.9600 . ?
C019 H01R 0.9600 . ?
C01A C01B 1.608(3) . ?
C01A C01C 1.571(3) . ?
C01A C01D 1.426(3) . ?
C01A C3 1.330(5) . ?
C01A C4 1.659(6) . ?
C01A C5 1.650(5) . ?
C01B H01S 0.9600 . ?
C01B H01T 0.9600 . ?
C01B H01U 0.9600 . ?
C01C H01V 0.9600 . ?
C01C H01W 0.9600 . ?
C01C H01X 0.9600 . ?
C01D H01Y 0.9600 . ?
C01D H 0.9600 . ?
C01D HA 0.9600 . ?
C01E H01Z 0.9600 . ?
C01E HB 0.9600 . ?
C01E HC 0.9600 . ?
C01F H01 0.9600 . ?
C01F HD 0.9600 . ?
C01F HE 0.9600 . ?
C01G H1 0.9600 . ?
C01G HF 0.9600 . ?
C01G HG 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C01H H2 0.9600 . ?
C01H HH 0.9600 . ?
C01H HI 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?

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
C006 N001 C007 108.34(11) . . ?
C006 N001 C00I 126.06(11) . . ?
C007 N001 C00I 125.40(11) . . ?
C00F N002 C00C 117.21(11) . . ?
C00F N003 C005 125.56(11) . . ?
C00F N003 C00H 125.82(11) . . ?
C00H N003 C005 107.65(10) . . ?
C00I N004 C00C 116.75(11) . . ?
C00A C005 N003 108.65(11) . . ?
C00N C005 N003 130.80(12) . . ?
C00N C005 C00A 120.49(12) . . ?
N001 C006 C00L 109.10(11) . . ?
C00Z C006 N001 129.67(13) . . ?
C00Z C006 C00L 121.22(13) . . ?
N001 C007 C009 108.67(12) . . ?
C00T C007 N001 129.70(12) . . ?
C00T C007 C009 121.55(12) . . ?
C00D C008 C00A 132.43(12) . . ?
C00D C008 C00H 120.40(12) . . ?
C00H C008 C00A 107.15(11) . . ?
C007 C009 C00L 107.12(11) . . ?
C00J C009 C007 119.36(12) . . ?
C00J C009 C00L 133.50(13) . . ?
C005 C00A C008 107.31(11) . . ?
C00K C00A C005 120.27(12) . . ?
C00K C00A C008 132.37(12) . . ?
C00K C00B C00M 117.58(12) . . ?
C00K C00B C010 119.98(12) . . ?
C00M C00B C010 122.33(12) . . ?
N002 C00C N004 115.36(11) . . ?
N002 C00C C00G 122.61(12) . . ?
N004 C00C C00G 122.01(12) . . ?
C008 C00D H00D 119.7 . . ?
C00S C00D C008 120.53(12) . . ?
C00S C00D H00D 119.7 . . ?
C00F C00E H00E 120.6 . . ?
C00U C00E H00E 120.6 . . ?
C00U C00E C00F 118.70(12) . . ?
N002 C00F N003 117.11(11) . . ?
N002 C00F C00E 124.17(12) . . ?
N003 C00F C00E 118.68(12) . . ?
C00C C00G C00U 117.91(12) . . ?
C00Y C00G C00C 118.49(12) . . ?
C00Y C00G C00U 123.60(12) . . ?
C008 C00H N003 109.24(12) . . ?
C00R C00H N003 130.62(12) . . ?
C00R C00H C008 120.04(12) . . ?
N004 C00I N001 116.69(12) . . ?
N004 C00I C00X 125.30(13) . . ?
C00X C00I N001 118.00(11) . . ?
C009 C00J H00J 119.8 . . ?
C00O C00J C009 120.46(13) . . ?
C00O C00J H00J 119.8 . . ?
C00A C00K H00K 119.7 . . ?
C00B C00K C00A 120.64(12) . . ?
C00B C00K H00K 119.7 . . ?
C006 C00L C009 106.74(12) . . ?
C011 C00L C006 119.56(13) . . ?
C011 C00L C009 133.69(12) . . ?
C00B C00M H00M 118.4 . . ?
C00N C00M C00B 123.28(13) . . ?
C00N C00M H00M 118.4 . . ?
C005 C00N C00M 117.74(12) . . ?
C005 C00N H00N 121.1 . . ?
C00M C00N H00N 121.1 . . ?
C00J C00O C00Q 118.22(12) . . ?
C00J C00O C00W 120.81(12) . . ?
C00Q C00O C00W 120.96(12) . . ?
C016 C00P C00S 109.26(12) . . ?
C017 C00P C00S 111.78(12) . . ?
C017 C00P C016 107.74(12) . . ?
C018 C00P C00S 109.49(11) . . ?
C018 C00P C016 109.97(13) . . ?
C018 C00P C017 108.58(12) . . ?
C00O C00Q H00Q 118.5 . . ?
C00T C00Q C00O 122.94(13) . . ?
C00T C00Q H00Q 118.5 . . ?
C00H C00R H00R 120.9 . . ?
C00V C00R C00H 118.15(12) . . ?
C00V C00R H00R 120.9 . . ?
C00D C00S C00P 122.55(12) . . ?
C00D C00S C00V 117.62(12) . . ?
C00V C00S C00P 119.83(12) . . ?
C007 C00T H00T 121.3 . . ?
C00Q C00T C007 117.46(13) . . ?
C00Q C00T H00T 121.3 . . ?
C00E C00U C00G 119.30(12) . . ?
C00E C00U H00U 120.4 . . ?
C00G C00U H00U 120.4 . . ?
C00R C00V C00S 123.01(13) . . ?
C00R C00V H00V 118.5 . . ?
C00S C00V H00V 118.5 . . ?
C00O C00W C01E 107.66(14) . . ?
C00O C00W C01F 112.60(15) . . ?
C00O C00W C01H 108.35(15) . . ?
C00O C00W C2 111.28(15) . . ?
C01F C00W C01E 104.18(18) . . ?
C01G C00W C00O 112.16(16) . . ?
C01G C00W C01E 110.80(19) . . ?
C01G C00W C01F 109.2(2) . . ?
C1 C00W C00O 110.75(17) . . ?
C1 C00W C01H 111.8(2) . . ?
C1 C00W C2 110.7(2) . . ?
C01H C00W C2 103.8(2) . . ?
C00I C00X H00X 121.0 . . ?
C00Y C00X C00I 118.04(12) . . ?
C00Y C00X H00X 121.0 . . ?
C00G C00Y H00Y 120.3 . . ?
C00X C00Y C00G 119.33(13) . . ?
C00X C00Y H00Y 120.3 . . ?
C006 C00Z H00Z 121.2 . . ?
C014 C00Z C006 117.61(13) . . ?
C014 C00Z H00Z 121.2 . . ?
C00B C010 C012 107.80(11) . . ?
C013 C010 C00B 110.91(12) . . ?
C013 C010 C012 108.48(12) . . ?
C019 C010 C00B 112.51(11) . . ?
C019 C010 C012 109.58(12) . . ?
C019 C010 C013 107.49(12) . . ?
C00L C011 H011 119.7 . . ?
C015 C011 C00L 120.54(13) . . ?
C015 C011 H011 119.7 . . ?
C010 C012 H01A 109.5 . . ?
C010 C012 H01B 109.5 . . ?
C010 C012 H01C 109.5 . . ?
H01A C012 H01B 109.5 . . ?
H01A C012 H01C 109.5 . . ?
H01B C012 H01C 109.5 . . ?
C010 C013 H01D 109.5 . . ?
C010 C013 H01E 109.5 . . ?
C010 C013 H01F 109.5 . . ?
H01D C013 H01E 109.5 . . ?
H01D C013 H01F 109.5 . . ?
H01E C013 H01F 109.5 . . ?
C00Z C014 H014 118.5 . . ?
C00Z C014 C015 123.08(14) . . ?
C015 C014 H014 118.5 . . ?
C011 C015 C014 117.97(14) . . ?
C011 C015 C01A 120.45(14) . . ?
C014 C015 C01A 121.55(13) . . ?
C00P C016 H01G 109.5 . . ?
C00P C016 H01H 109.5 . . ?
C00P C016 H01I 109.5 . . ?
H01G C016 H01H 109.5 . . ?
H01G C016 H01I 109.5 . . ?
H01H C016 H01I 109.5 . . ?
C00P C017 H01J 109.5 . . ?
C00P C017 H01K 109.5 . . ?
C00P C017 H01L 109.5 . . ?
H01J C017 H01K 109.5 . . ?
H01J C017 H01L 109.5 . . ?
H01K C017 H01L 109.5 . . ?
C00P C018 H01M 109.5 . . ?
C00P C018 H01N 109.5 . . ?
C00P C018 H01O 109.5 . . ?
H01M C018 H01N 109.5 . . ?
H01M C018 H01O 109.5 . . ?
H01N C018 H01O 109.5 . . ?
C010 C019 H01P 109.5 . . ?
C010 C019 H01Q 109.5 . . ?
C010 C019 H01R 109.5 . . ?
H01P C019 H01Q 109.5 . . ?
H01P C019 H01R 109.5 . . ?
H01Q C019 H01R 109.5 . . ?
C015 C01A C01B 106.98(14) . . ?
C015 C01A C01C 111.83(16) . . ?
C015 C01A C4 110.0(2) . . ?
C015 C01A C5 106.2(2) . . ?
C01C C01A C01B 102.72(17) . . ?
C01D C01A C015 112.19(18) . . ?
C01D C01A C01B 111.4(2) . . ?
C01D C01A C01C 111.3(2) . . ?
C3 C01A C015 115.1(3) . . ?
C3 C01A C4 113.7(4) . . ?
C3 C01A C5 113.4(3) . . ?
C5 C01A C4 96.8(3) . . ?
C01A C01B H01S 109.5 . . ?
C01A C01B H01T 109.5 . . ?
C01A C01B H01U 109.5 . . ?
H01S C01B H01T 109.5 . . ?
H01S C01B H01U 109.5 . . ?
H01T C01B H01U 109.5 . . ?
C01A C01C H01V 109.5 . . ?
C01A C01C H01W 109.5 . . ?
C01A C01C H01X 109.5 . . ?
H01V C01C H01W 109.5 . . ?
H01V C01C H01X 109.5 . . ?
H01W C01C H01X 109.5 . . ?
C01A C01D H01Y 109.5 . . ?
C01A C01D H 109.5 . . ?
C01A C01D HA 109.5 . . ?
H01Y C01D H 109.5 . . ?
H01Y C01D HA 109.5 . . ?
H C01D HA 109.5 . . ?
C00W C01E H01Z 109.5 . . ?
C00W C01E HB 109.5 . . ?
C00W C01E HC 109.5 . . ?
H01Z C01E HB 109.5 . . ?
H01Z C01E HC 109.5 . . ?
HB C01E HC 109.5 . . ?
C00W C01F H01 109.5 . . ?
C00W C01F HD 109.5 . . ?
C00W C01F HE 109.5 . . ?
H01 C01F HD 109.5 . . ?
H01 C01F HE 109.5 . . ?
HD C01F HE 109.5 . . ?
C00W C01G H1 109.5 . . ?
C00W C01G HF 109.5 . . ?
C00W C01G HG 109.5 . . ?
H1 C01G HF 109.5 . . ?
H1 C01G HG 109.5 . . ?
HF C01G HG 109.5 . . ?
C00W C1 H1A 109.5 . . ?
C00W C1 H1B 109.5 . . ?
C00W C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C00W C01H H2 109.5 . . ?
C00W C01H HH 109.5 . . ?
C00W C01H HI 109.5 . . ?
H2 C01H HH 109.5 . . ?
H2 C01H HI 109.5 . . ?
HH C01H HI 109.5 . . ?
C00W C2 H2A 109.5 . . ?
C00W C2 H2B 109.5 . . ?
C00W C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C01A C3 H3A 109.5 . . ?
C01A C3 H3B 109.5 . . ?
C01A C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C01A C4 H4A 109.5 . . ?
C01A C4 H4B 109.5 . . ?
C01A C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C01A C5 H5A 109.5 . . ?
C01A C5 H5B 109.5 . . ?
C01A C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N001 C006 C00L C009 0.36(15) . . . . ?
N001 C006 C00L C011 -179.09(12) . . . . ?
N001 C006 C00Z C014 177.80(13) . . . . ?
N001 C007 C009 C00J -176.84(11) . . . . ?
N001 C007 C009 C00L 1.83(14) . . . . ?
N001 C007 C00T C00Q 176.77(13) . . . . ?
N001 C00I C00X C00Y 177.75(13) . . . . ?
N002 C00C C00G C00U -3.3(2) . . . . ?
N002 C00C C00G C00Y 176.07(13) . . . . ?
N003 C005 C00A C008 -0.43(14) . . . . ?
N003 C005 C00A C00K 177.42(12) . . . . ?
N003 C005 C00N C00M -176.78(13) . . . . ?
N003 C00H C00R C00V 179.85(14) . . . . ?
N004 C00C C00G C00U 178.33(13) . . . . ?
N004 C00C C00G C00Y -2.3(2) . . . . ?
N004 C00I C00X C00Y -2.0(2) . . . . ?
C005 N003 C00F N002 -39.53(19) . . . . ?
C005 N003 C00F C00E 138.36(14) . . . . ?
C005 N003 C00H C008 -0.51(15) . . . . ?
C005 N003 C00H C00R 175.80(14) . . . . ?
C005 C00A C00K C00B -0.3(2) . . . . ?
C006 N001 C007 C009 -1.63(14) . . . . ?
C006 N001 C007 C00T -178.44(13) . . . . ?
C006 N001 C00I N004 71.77(17) . . . . ?
C006 N001 C00I C00X -108.03(15) . . . . ?
C006 C00L C011 C015 1.1(2) . . . . ?
C006 C00Z C014 C015 1.1(2) . . . . ?
C007 N001 C006 C00L 0.77(14) . . . . ?
C007 N001 C006 C00Z -178.11(14) . . . . ?
C007 N001 C00I N004 -113.95(15) . . . . ?
C007 N001 C00I C00X 66.25(18) . . . . ?
C007 C009 C00J C00O -0.7(2) . . . . ?
C007 C009 C00L C006 -1.34(15) . . . . ?
C007 C009 C00L C011 178.00(15) . . . . ?
C008 C00A C00K C00B 176.96(13) . . . . ?
C008 C00D C00S C00P 176.62(12) . . . . ?
C008 C00D C00S C00V -3.2(2) . . . . ?
C008 C00H C00R C00V -4.2(2) . . . . ?
C009 C007 C00T C00Q 0.3(2) . . . . ?
C009 C00J C00O C00Q 0.4(2) . . . . ?
C009 C00J C00O C00W -179.28(12) . . . . ?
C009 C00L C011 C015 -178.15(14) . . . . ?
C00A C005 C00N C00M -0.03(19) . . . . ?
C00A C008 C00D C00S -179.35(14) . . . . ?
C00A C008 C00H N003 0.24(15) . . . . ?
C00A C008 C00H C00R -176.52(12) . . . . ?
C00B C00M C00N C005 0.3(2) . . . . ?
C00C N002 C00F N003 179.68(12) . . . . ?
C00C N002 C00F C00E 1.9(2) . . . . ?
C00C N004 C00I N001 -179.90(11) . . . . ?
C00C N004 C00I C00X -0.1(2) . . . . ?
C00C C00G C00U C00E 2.5(2) . . . . ?
C00C C00G C00Y C00X 0.1(2) . . . . ?
C00D C008 C00A C005 178.86(14) . . . . ?
C00D C008 C00A C00K 1.4(3) . . . . ?
C00D C008 C00H N003 -178.68(12) . . . . ?
C00D C008 C00H C00R 4.6(2) . . . . ?
C00D C00S C00V C00R 3.6(2) . . . . ?
C00F N002 C00C N004 179.59(12) . . . . ?
C00F N002 C00C C00G 1.1(2) . . . . ?
C00F N003 C005 C00A -168.63(12) . . . . ?
C00F N003 C005 C00N 8.4(2) . . . . ?
C00F N003 C00H C008 168.67(12) . . . . ?
C00F N003 C00H C00R -15.0(2) . . . . ?
C00F C00E C00U C00G 0.3(2) . . . . ?
C00H N003 C005 C00A 0.58(14) . . . . ?
C00H N003 C005 C00N 177.63(14) . . . . ?
C00H N003 C00F N002 153.18(13) . . . . ?
C00H N003 C00F C00E -28.9(2) . . . . ?
C00H C008 C00A C005 0.12(15) . . . . ?
C00H C008 C00A C00K -177.37(14) . . . . ?
C00H C008 C00D C00S -0.8(2) . . . . ?
C00H C00R C00V C00S 0.1(2) . . . . ?
C00I N001 C006 C00L 175.85(12) . . . . ?
C00I N001 C006 C00Z -3.0(2) . . . . ?
C00I N001 C007 C009 -176.75(12) . . . . ?
C00I N001 C007 C00T 6.4(2) . . . . ?
C00I N004 C00C N002 -176.18(12) . . . . ?
C00I N004 C00C C00G 2.3(2) . . . . ?
C00I C00X C00Y C00G 1.9(2) . . . . ?
C00J C009 C00L C006 177.06(14) . . . . ?
C00J C009 C00L C011 -3.6(3) . . . . ?
C00J C00O C00Q C00T 0.2(2) . . . . ?
C00J C00O C00W C01E 64.1(2) . . . . ?
C00J C00O C00W C01F 178.39(17) . . . . ?
C00J C00O C00W C01G -58.0(2) . . . . ?
C00J C00O C00W C1 119.1(2) . . . . ?
C00J C00O C00W C01H -117.94(19) . . . . ?
C00J C00O C00W C2 -4.5(2) . . . . ?
C00K C00B C00M C00N -0.6(2) . . . . ?
C00K C00B C010 C012 70.21(16) . . . . ?
C00K C00B C010 C013 -48.41(17) . . . . ?
C00K C00B C010 C019 -168.85(13) . . . . ?
C00L C006 C00Z C014 -1.0(2) . . . . ?
C00L C009 C00J C00O -178.90(14) . . . . ?
C00L C011 C015 C014 -1.0(2) . . . . ?
C00L C011 C015 C01A 177.00(14) . . . . ?
C00M C00B C00K C00A 0.5(2) . . . . ?
C00M C00B C010 C012 -105.83(14) . . . . ?
C00M C00B C010 C013 135.54(14) . . . . ?
C00M C00B C010 C019 15.10(19) . . . . ?
C00N C005 C00A C008 -177.84(12) . . . . ?
C00N C005 C00A C00K 0.0(2) . . . . ?
C00O C00Q C00T C007 -0.6(2) . . . . ?
C00P C00S C00V C00R -176.24(13) . . . . ?
C00Q C00O C00W C01E -115.57(18) . . . . ?
C00Q C00O C00W C01F -1.3(2) . . . . ?
C00Q C00O C00W C01G 122.29(19) . . . . ?
C00Q C00O C00W C1 -60.6(2) . . . . ?
C00Q C00O C00W C01H 62.4(2) . . . . ?
C00Q C00O C00W C2 175.83(18) . . . . ?
C00T C007 C009 C00J 0.3(2) . . . . ?
C00T C007 C009 C00L 178.95(12) . . . . ?
C00U C00E C00F N002 -2.7(2) . . . . ?
C00U C00E C00F N003 179.60(13) . . . . ?
C00U C00G C00Y C00X 179.39(14) . . . . ?
C00W C00O C00Q C00T 179.91(13) . . . . ?
C00Y C00G C00U C00E -176.88(14) . . . . ?
C00Z C006 C00L C009 179.34(12) . . . . ?
C00Z C006 C00L C011 -0.1(2) . . . . ?
C00Z C014 C015 C011 -0.1(2) . . . . ?
C00Z C014 C015 C01A -178.09(14) . . . . ?
C010 C00B C00K C00A -175.71(12) . . . . ?
C010 C00B C00M C00N 175.58(13) . . . . ?
C011 C015 C01A C01B -63.0(2) . . . . ?
C011 C015 C01A C01C -174.70(17) . . . . ?
C011 C015 C01A C01D 59.4(2) . . . . ?
C011 C015 C01A C3 -107.6(4) . . . . ?
C011 C015 C01A C4 22.4(3) . . . . ?
C011 C015 C01A C5 126.0(2) . . . . ?
C014 C015 C01A C01B 114.99(17) . . . . ?
C014 C015 C01A C01C 3.3(2) . . . . ?
C014 C015 C01A C01D -122.6(2) . . . . ?
C014 C015 C01A C3 70.3(4) . . . . ?
C014 C015 C01A C4 -159.7(3) . . . . ?
C014 C015 C01A C5 -56.0(3) . . . . ?
C016 C00P C00S C00D -126.81(14) . . . . ?
C016 C00P C00S C00V 52.99(17) . . . . ?
C017 C00P C00S C00D -7.66(19) . . . . ?
C017 C00P C00S C00V 172.14(13) . . . . ?
C018 C00P C00S C00D 112.70(15) . . . . ?
C018 C00P C00S C00V -67.50(17) . . . . ?
_olex2_exptl_crystal_mounting_method 'inert oil and loop'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(C01E)=Sof(H01Z)=Sof(HB)=Sof(HC)=Sof(C01F)=Sof(H01)=Sof(HD)=Sof(HE)=
 Sof(C01G)=Sof(H1)=Sof(HF)=Sof(HG)=1-Sof(H01Z)=1-Sof(H01Z)=1-Sof(H01Z)=1-
 Sof(H01Z)=1-Sof(H01Z)=1-Sof(H01Z)=1-Sof(H01Z)=1-Sof(H01Z)=1-Sof(H01Z)=1-
 Sof(H01Z)=1-Sof(H01Z)=1-Sof(H01Z)
 Sof(C01B)=Sof(H01S)=Sof(H01T)=Sof(H01U)=Sof(C01C)=Sof(H01V)=Sof(H01W)=
 Sof(H01X)=Sof(C01D)=Sof(H01Y)=Sof(H)=Sof(HA)=1-Sof(H01S)=1-Sof(H01S)=1-
 Sof(H01S)=1-Sof(H01S)=1-Sof(H01S)=1-Sof(H01S)=1-Sof(H01S)=1-Sof(H01S)=1-
 Sof(H01S)=1-Sof(H01S)=1-Sof(H01S)=1-Sof(H01S)
3.a Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00E(H00E), C00J(H00J), C00K(H00K), C00M(H00M), C00N(H00N),
 C00Q(H00Q), C00R(H00R), C00T(H00T), C00U(H00U), C00V(H00V), C00X(H00X),
 C00Y(H00Y), C00Z(H00Z), C011(H011), C014(H014)
3.b Idealised Me refined as rotating group:
 C012(H01A,H01B,H01C), C013(H01D,H01E,H01F), C016(H01G,H01H,H01I), C017(H01J,
 H01K,H01L), C018(H01M,H01N,H01O), C019(H01P,H01Q,H01R), C01B(H01S,H01T,H01U),
 C01C(H01V,H01W,H01X), C01D(H01Y,H,HA), C01E(H01Z,HB,HC), C01F(H01,HD,HE),
 C01G(H1,HF,HG), C1(H1A,H1B,H1C), C01H(H2,HH,HI), C2(H2A,H2B,H2C), C3(H3A,H3B,
 H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C)
;
_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_min 0.799
_oxdiff_exptl_absorpt_empirical_full_max 1.266
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_shelx_SHELXL_version_number     2016/6
_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.
;
####################################################################### 
# 
# 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_eo5_100k_dmf_2
_database_code_depnum_ccdc_archive 'CCDC 1992697'
loop_
_audit_author_name
_audit_author_address
'Gediminas Kreiza'
;Vilnius University, Institute of Photonics and Nanotechnology
Lithuania
;
_audit_update_record             
;
2020-03-25 deposited with the CCDC.	2020-05-11 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_eo5_100k_dmf_2      
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.958 Why?
RESPONSE: Collected for Cc, turns out P-1
;
_vrf_PLAT112_eo5_100k_dmf_2      
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem         c        100 %Fit
RESPONSE: Due to disorder of naptyridine moiety, structure can also be described by C2/c
;
_vrf_PLAT113_eo5_100k_dmf_2      
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New  Space Group       C2/c Check
RESPONSE: Disorder of napthyridine moiety
;
# Added during the CSD deposition process: Wednesday 25 March 2020 01:53 PM
# end Validation Reply Form

_audit_creation_date             2020-03-25
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.10.09 svn.r3662 for Rigaku Oxford Diffraction, GUI svn.r5959)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        
3,6-ditert-butyl-9-[7-(3,6-ditert-butyl-1-methyl-carbazol-9-yl)-1,8-naphthyridin-2-yl]-1-methyl-carbazole;methane
_chemical_formula_moiety         'C50 H56 N4'
_chemical_formula_sum            'C50 H56 N4'
_chemical_formula_weight         712.98
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C50 N4 H56'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   5.94900(10)
_cell_length_b                   16.31420(10)
_cell_length_c                   25.8129(2)
_cell_angle_alpha                93.0010(10)
_cell_angle_beta                 90.0120(10)
_cell_angle_gamma                100.5010(10)
_cell_volume                     2459.77(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    19248
_cell_measurement_temperature    99.99(11)
_cell_measurement_theta_max      75.8710
_cell_measurement_theta_min      2.7490
_shelx_estimated_absorpt_T_max   0.981
_shelx_estimated_absorpt_T_min   0.756
_exptl_absorpt_coefficient_mu    0.425
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.836
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.69a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'fluorescent yellow'
_exptl_crystal_density_diffrn    0.963
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             768
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 2 0.0247
0 0 -2 0.0266
2 0 0 0.2437
-2 0 0 0.4457
0 1 2 0.0209
0 -3 -16 0.0169
0 9 7 0.0248
0 -9 -7 0.0105
0 10 -3 0.0304
0 -10 3 0.0127

_exptl_crystal_size_max          0.696
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.046
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0002 -0.4975 2.0006 0.0828 0.0952 0.0077
-0.0002 0.4975 -2.0006 -0.0828 -0.0952 -0.0077
1.9962 -0.4938 0.0009 -0.0261 -0.0397 0.5169
-1.9962 0.4938 -0.0009 0.0261 0.0397 -0.5169
-0.0004 0.5020 1.9968 0.1300 0.0115 0.0125
0.1191 -2.9623 -15.8151 -0.9814 -0.1809 -0.0638
-0.0042 9.1111 7.3188 0.8208 -0.5654 0.0814
0.0971 -9.1605 -7.2992 -0.8222 0.5663 -0.0574
0.0642 10.2972 -2.9205 0.3324 -0.9416 0.0533
0.0519 -10.3523 2.9637 -0.3329 0.9427 -0.0232

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_Laue_measured_fraction_full 0.958
_diffrn_reflns_Laue_measured_fraction_max 0.909
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            44637
_diffrn_reflns_point_group_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.909
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.681
_diffrn_reflns_theta_min         2.759
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -56.00 -25.00   0.50   18.74    --  -47.20 -77.00 -90.00   62
  2  ω    -51.00 -24.00   0.50   18.74    --  -47.20 -77.00-150.00   54
  3  ω    -55.00 -28.00   0.50   18.74    --  -47.20 -67.00-144.72   54
  4  ω    -69.00 -26.00   0.50   18.74    --  -47.20 -77.00-180.00   86
  5  ω   -109.00 -83.00   0.50   18.74    --  -47.20 -67.00-144.72   52
  6  ω   -120.00 -63.00   0.50   18.74    --  -47.20-141.00 -89.00  114
  7  ω   -108.00 -81.00   0.50   74.95    -- -105.86 -82.00-136.77   54
  8  ω   -109.00 -83.00   0.50   74.95    -- -105.86 -77.00-150.00   52
  9  ω   -114.00 -88.00   0.50   74.95    -- -105.86 -66.00-179.93   52
 10  ω   -107.00 -81.00   0.50   74.95    -- -105.86 -81.00-179.62   52
 11  ω   -112.00 -86.00   0.50   74.95    -- -105.86 -69.00-119.49   52
 12  ω   -115.00 -89.00   0.50   74.95    -- -105.86 -61.00 -90.00   52
 13  ω   -108.00 -81.00   0.50   74.95    -- -105.86 -82.00 -95.03   54
 14  ω   -109.00 -82.00   0.50   74.95    -- -105.86 -80.00 -79.48   54
 15  ω   -114.00 -87.00   0.50   74.95    -- -105.86 -67.00 -90.89   54
 16  ω   -116.00 -89.00   0.50   74.95    -- -105.86 -61.00-150.00   54
 17  ω   -120.00 -83.00   0.50   74.95    -- -105.86 -77.00-120.00   74
 18  ω   -113.00 -87.00   0.50   74.95    -- -105.86 -67.00-172.35   52
 19  ω   -113.00 -87.00   0.50   74.95    -- -105.86 -67.00-145.74   52
 20  ω   -111.00 -84.00   0.50   74.95    -- -105.86 -78.00-171.57   54
 21  ω   -128.00 -94.00   0.50   74.95    -- -105.86 -41.00-116.56   68
 22  ω   -123.00 -96.00   0.50   74.95    -- -105.86 -55.00-171.89   54
 23  ω   -114.00 -87.00   0.50   74.95    -- -105.86 -70.00 -95.37   54
 24  ω   -141.00-116.00   0.50   74.95    -- -105.86-141.00 -89.00   50
 25  ω   -169.00-142.00   0.50   74.95    -- -105.86 -77.00-120.00   54
 26  ω   -176.00 -92.00   0.50   74.95    -- -105.86 -56.00-178.99  168
 27  ω   -167.00 -93.00   0.50   74.95    -- -105.86 -30.00-150.00  148
 28  ω    -74.00 -34.00   0.50   74.95    -- -105.86  61.00   0.00   80
 29  ω    -76.00 -50.00   0.50   18.74    --  -47.20 141.00 -31.00   52
 30  ω   -124.00 -48.00   0.50   74.95    -- -105.86 141.00 -31.00  152
 31  ω   -128.00 -34.00   0.50   74.95    -- -105.86  77.00   0.00  188
 32  ω    -79.00 -54.00   0.50   18.74    --  -47.20 128.00 156.00   50
 33  ω    -98.00 -73.00   0.50   74.95    -- -105.86 128.00 156.00   50
 34  ω   -121.00 -34.00   0.50   18.74    --  -47.20 -19.00 120.00  174
 35  ω   -112.00 -85.00   0.50   74.95    -- -105.86 -75.00 141.25   54
 36  ω   -112.00 -85.00   0.50   74.95    -- -105.86 -74.00 128.77   54
 37  ω   -110.00 -83.00   0.50   74.95    -- -105.86 -78.00 169.87   54
 38  ω   -111.00 -84.00   0.50   74.95    -- -105.86 -77.00 150.00   54
 39  ω   -108.00 -83.00   0.50   74.95    -- -105.86 -76.00 135.56   50
 40  ω   -109.00 -83.00   0.50   74.95    -- -105.86 -76.00 150.74   52
 41  ω   -106.00 -81.00   0.50   74.95    -- -105.86 -82.00 123.94   50
 42  ω   -110.00 -84.00   0.50   74.95    -- -105.86 -74.00 120.46   52
 43  ω   -113.00 -86.00   0.50   74.95    -- -105.86 -72.00  94.61   54
 44  ω   -117.00 -91.00   0.50   74.95    -- -105.86 -56.00 131.31   52
 45  ω   -118.00 -91.00   0.50   74.95    -- -105.86 -57.00 137.18   54
 46  ω   -122.00 -94.00   0.50   74.95    -- -105.86 -56.00 152.11   56
 47  ω   -137.00-110.00   0.50   74.95    -- -105.86-128.00  81.00   54
 48  ω   -158.00-133.00   0.50   74.95    -- -105.86 -82.00 123.94   50
 49  ω   -147.00 -93.00   0.50   74.95    -- -105.86 -45.00  90.00  108
 50  ω   -119.00 -38.00   0.50   18.74    --  -47.20 -37.00  90.00  162
 51  ω     39.00  64.00   0.50   18.74    --   47.20-141.00 -89.00   50
 52  ω     76.00 106.00   0.50   74.95    --  105.86-141.00 -89.00   60
 53  ω     33.00  73.00   0.50   74.95    --  105.86 -61.00-150.00   80
 54  ω     40.00  65.00   0.50   18.74    --   47.20  37.00-180.00   50
 55  ω     43.00  69.00   0.50   18.74    --   47.20  37.00-150.00   52
 56  ω     40.00  65.00   0.50   18.74    --   47.20  57.00 -90.00   50
 57  ω     31.00  56.00   0.50   18.74    --   47.20  77.00-120.00   50
 58  ω     25.00  73.00   0.50   18.74    --   47.20  77.00-180.00   96
 59  ω     33.00  68.00   0.50   18.74    --   47.20  57.00-120.00   70
 60  ω     27.00  77.00   0.50   18.74    --   47.20  77.00 -90.00  100
 61  ω     93.00 118.00   0.50   74.95    --  105.86 141.00 -31.00   50
 62  ω     85.00 110.00   0.50   74.95    --  105.86  76.00-164.50   50
 63  ω     34.00  61.00   0.50   74.95    --  105.86 -61.00  90.00   54
 64  ω     44.00  95.00   0.50   18.74    --   47.20-128.00  81.00  102
 65  ω     56.00  84.00   0.50   18.74    --   47.20  37.00 120.00   56
 66  ω     36.00  67.00   0.50   18.74    --   47.20  77.00 120.00   62
 67  ω     83.00 120.00   0.50   18.74    --   47.20 128.00 156.00   74
 68  ω    115.00 143.00   0.50   74.95    --  105.86 128.00 156.00   56
 69  ω     84.00 111.00   0.50   74.95    --  105.86  77.00 150.00   54
 70  ω     85.00 112.00   0.50   74.95    --  105.86  77.00 120.00   54
 71  ω     93.00 122.00   0.50   74.95    --  105.86  30.00 150.00   58
 72  ω   -176.00 -93.00   0.50   74.95    -- -105.86 -48.00 103.33  166
 73  ω   -176.00-143.00   0.50   74.95    -- -105.86 -56.00 152.11   66
 74  ω   -171.00-133.00   0.50   74.95    -- -105.86 -75.00 141.25   76
 75  ω   -176.00-151.00   0.50   74.95    -- -105.86 -45.00  90.00   50
 76  ω   -176.00 -91.00   0.50   74.95    -- -105.86 -55.00-151.82  170
 77  ω   -176.00-150.00   0.50   74.95    -- -105.86 -55.00-171.89   52
;
_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      -0.0014066000
_diffrn_orient_matrix_UB_12      0.0473724000
_diffrn_orient_matrix_UB_13      0.0531732000
_diffrn_orient_matrix_UB_21      -0.0405829000
_diffrn_orient_matrix_UB_22      -0.0835937000
_diffrn_orient_matrix_UB_23      0.0267885000
_diffrn_orient_matrix_UB_31      0.2601828000
_diffrn_orient_matrix_UB_32      0.0049917000
_diffrn_orient_matrix_UB_33      0.0050572000
_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                7558
_reflns_number_total             9455
_reflns_odcompleteness_completeness 96.11
_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 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       0.0009(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     570
_refine_ls_number_reflns         9455
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0568
_refine_ls_restrained_S_all      1.066
_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)+(0.1016P)²+0.5332P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1709
_refine_ls_wR_factor_ref         0.1792
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(H00M)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=1-FVAR(1)
 Sof(H013)=Sof(C01I)=Sof(H1)=Sof(HF)=Sof(HG)=FVAR(1)
 Sof(H00P)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=1-FVAR(2)
 Sof(H014)=Sof(C01H)=Sof(H01)=Sof(HD)=Sof(HE)=FVAR(2)
 Sof(C01M)=Sof(H4)=Sof(C10A)=Sof(H10A)=Sof(C3)=Sof(C6A)=Sof(H6A)=Sof(C01K)=
 Sof(H5)=1-FVAR(3)
 Sof(C01G)=Sof(C01J)=Sof(H2)=Sof(C01L)=Sof(H3)=Sof(C6)=Sof(H6)=Sof(C10)=
 Sof(H10)=FVAR(3)
3.a Aromatic/amide H refined with riding coordinates:
 C005(H005), C007(H007), C008(H008), C00C(H00C), C00I(H00I), C00K(H00K),
 C00M(H00M), C00P(H00P), C00Y(H00Y), C00Z(H00Z), C013(H013), C014(H014),
 C01J(H2), C01L(H3), C6(H6), C10(H10), C01M(H4), C10A(H10A), C6A(H6A), C01K(H5)
3.b Idealised Me refined as rotating group:
 C00S(H00A,H00B,H00D), C00T(H00E,H00F,H00G), C010(H01A,H01B,H01C), C011(H01D,
 H01E,H01F), C012(H01G,H01H,H01I), C015(H01J,H01K,H01L), C016(H01M,H01N,H01O),
 C017(H01P,H01Q,H01R), C018(H01S,H01T,H01U), C019(H01V,H01W,H01X), C01A(H01Y,H,
 HA), C01B(H01Z,HB,HC), C01H(H01,HD,HE), C01I(H1,HF,HG), C1(H1A,H1B,H1C),
 C2(H2A,H2B,H2C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N001 N 0.6779(2) 0.43179(8) 0.76185(5) 0.0411(3) Uani 1 1 d . . . . .
N002 N 0.7464(2) 0.56828(8) 0.73822(5) 0.0413(3) Uani 1 1 d . . . . .
N003 N 0.5838(3) 0.29370(8) 0.78451(5) 0.0474(3) Uani 1 1 d . . . . .
N004 N 0.7907(3) 0.70635(8) 0.71544(5) 0.0471(3) Uani 1 1 d . . . . .
C005 C 0.5023(3) 0.81702(10) 0.62691(6) 0.0397(3) Uani 1 1 d . . . . .
H005 H 0.405637 0.857307 0.630520 0.048 Uiso 1 1 calc R U . . .
C006 C 0.2587(3) 0.19553(9) 0.77404(6) 0.0360(3) Uani 1 1 d . . . . .
C007 C 0.4477(3) 0.85921(9) 0.75381(6) 0.0359(3) Uani 1 1 d . . . . .
H007 H 0.364565 0.893659 0.735917 0.043 Uiso 1 1 calc R U . . .
C008 C 0.1855(3) 0.18299(10) 0.87313(6) 0.0397(3) Uani 1 1 d . . . . .
H008 H 0.048766 0.142638 0.869512 0.048 Uiso 1 1 calc R U . . .
C009 C 0.5638(3) 0.80429(9) 0.72598(6) 0.0363(3) Uani 1 1 d . . . . .
C00A C 0.4319(3) 0.24722(9) 0.74786(6) 0.0402(3) Uani 1 1 d . . . . .
C00B C 0.4543(3) 0.86329(9) 0.80760(6) 0.0374(3) Uani 1 1 d . . . . .
C00C C 0.0884(3) 0.14084(9) 0.74624(5) 0.0361(3) Uani 1 1 d . . . . .
H00C H -0.029297 0.106465 0.764135 0.043 Uiso 1 1 calc R U . . .
C00D C 0.3031(3) 0.21300(9) 0.82891(6) 0.0391(3) Uani 1 1 d . . . . .
C00E C 0.0908(3) 0.13653(9) 0.69238(6) 0.0379(3) Uani 1 1 d . . . . .
C00F C 0.3462(3) 0.92805(10) 0.83941(6) 0.0427(4) Uani 1 1 d . . . . .
C00G C 0.6846(3) 0.75290(9) 0.75228(6) 0.0405(3) Uani 1 1 d . . . . .
C00H C -0.0819(3) 0.07232(11) 0.66061(6) 0.0429(4) Uani 1 1 d . . . . .
C00I C 0.2672(3) 0.18964(10) 0.66762(6) 0.0436(4) Uani 1 1 d . . . . .
H00I H 0.268368 0.187244 0.630769 0.052 Uiso 1 1 calc R U . . .
C00J C 0.5899(3) 0.78715(9) 0.67102(6) 0.0385(3) Uani 1 1 d . . . . .
C00K C 0.5774(3) 0.81063(10) 0.83249(6) 0.0431(4) Uani 1 1 d . . . . .
H00K H 0.581385 0.813300 0.869336 0.052 Uiso 1 1 calc R U . . .
C00L C 0.8293(3) 0.49991(10) 0.75009(7) 0.0462(4) Uani 1 1 d . . . . .
C00M C 0.4386(3) 0.24500(10) 0.69377(6) 0.0456(4) Uani 1 1 d . . . . .
H00M H 0.555131 0.279816 0.675808 0.055 Uiso 0.392(5) 1 calc R U P A 2
C00N C 0.5031(3) 0.27323(10) 0.83407(6) 0.0458(4) Uani 1 1 d . . . . .
C00O C 0.5566(3) 0.78778(11) 0.57777(6) 0.0459(4) Uani 1 1 d . . . . .
C00P C 0.6940(3) 0.75474(10) 0.80618(6) 0.0450(4) Uani 1 1 d . . . . .
H00P H 0.775568 0.719773 0.824083 0.054 Uiso 0.412(6) 1 calc R U P B 2
C00Q C 0.7300(3) 0.72670(10) 0.66622(7) 0.0459(4) Uani 1 1 d . . . . .
C00R C 0.2687(3) 0.21216(11) 0.92212(6) 0.0458(4) Uani 1 1 d . . . . .
C00S C 0.1674(3) 0.96085(11) 0.80800(6) 0.0483(4) Uani 1 1 d . . . . .
H00A H 0.241429 0.991145 0.778949 0.073 Uiso 1 1 calc R U . . .
H00B H 0.094157 0.998593 0.830289 0.073 Uiso 1 1 calc R U . . .
H00D H 0.051638 0.913897 0.794601 0.073 Uiso 1 1 calc R U . . .
C00T C -0.2938(3) 0.03924(11) 0.69200(6) 0.0483(4) Uani 1 1 d . . . . .
H00E H -0.250237 0.008367 0.720798 0.073 Uiso 1 1 calc R U . . .
H00F H -0.405312 0.002001 0.669563 0.073 Uiso 1 1 calc R U . . .
H00G H -0.361895 0.086155 0.705764 0.073 Uiso 1 1 calc R U . . .
C00U C 0.7480(3) 0.36535(10) 0.77382(9) 0.0575(5) Uani 1 1 d . . . . .
C00V C 0.4658(3) 0.81778(12) 0.52806(6) 0.0501(4) Uani 1 1 d . . . . .
C00W C 0.8826(3) 0.63485(10) 0.72656(9) 0.0576(5) Uani 1 1 d . . . . .
C00X C 0.1479(3) 0.18195(12) 0.97202(6) 0.0505(4) Uani 1 1 d . . . . .
C00Y C 0.4708(3) 0.27212(13) 0.92554(7) 0.0567(5) Uani 1 1 d . . . . .
H00Y H 0.527922 0.292298 0.959076 0.068 Uiso 1 1 calc R U . . .
C00Z C 0.6998(3) 0.72775(13) 0.57452(7) 0.0563(5) Uani 1 1 d . . . . .
H00Z H 0.737840 0.707778 0.541019 0.068 Uiso 1 1 calc R U . . .
C010 C -0.0668(3) 0.11625(13) 0.96090(7) 0.0569(5) Uani 1 1 d . . . . .
H01A H -0.174585 0.139942 0.940121 0.085 Uiso 1 1 calc R U . . .
H01B H -0.138224 0.098825 0.993723 0.085 Uiso 1 1 calc R U . . .
H01C H -0.025335 0.067805 0.941736 0.085 Uiso 1 1 calc R U . . .
C011 C 0.3173(3) 0.88413(14) 0.53908(7) 0.0572(5) Uani 1 1 d . . . . .
H01D H 0.187401 0.861133 0.560512 0.086 Uiso 1 1 calc R U . . .
H01E H 0.260918 0.900660 0.506249 0.086 Uiso 1 1 calc R U . . .
H01F H 0.408715 0.933008 0.557530 0.086 Uiso 1 1 calc R U . . .
C012 C 0.0356(4) -0.00045(13) 0.64321(9) 0.0658(6) Uani 1 1 d . . . . .
H01G H 0.170690 0.020432 0.622744 0.099 Uiso 1 1 calc R U . . .
H01H H -0.070978 -0.041682 0.621990 0.099 Uiso 1 1 calc R U . . .
H01I H 0.082200 -0.026646 0.673775 0.099 Uiso 1 1 calc R U . . .
C013 C 0.5918(3) 0.30357(13) 0.88284(7) 0.0571(5) Uani 1 1 d . . . . .
H013 H 0.728600 0.343880 0.886595 0.068 Uiso 0.608(5) 1 calc R U P A 1
C014 C 0.7880(4) 0.69630(12) 0.61711(7) 0.0567(5) Uani 1 1 d . . . . .
H014 H 0.883854 0.655777 0.613335 0.068 Uiso 0.588(6) 1 calc R U P B 1
C015 C 0.3113(4) 0.14399(15) 1.00537(7) 0.0631(5) Uani 1 1 d . . . . .
H01J H 0.353893 0.095622 0.986343 0.095 Uiso 1 1 calc R U . . .
H01K H 0.235645 0.126263 1.037696 0.095 Uiso 1 1 calc R U . . .
H01L H 0.448972 0.185786 1.013420 0.095 Uiso 1 1 calc R U . . .
C016 C 0.5356(4) 1.00036(13) 0.85681(9) 0.0662(6) Uani 1 1 d . . . . .
H01M H 0.647353 0.979639 0.878141 0.099 Uiso 1 1 calc R U . . .
H01N H 0.469761 1.042374 0.877184 0.099 Uiso 1 1 calc R U . . .
H01O H 0.611616 1.025551 0.826282 0.099 Uiso 1 1 calc R U . . .
C017 C -0.1653(4) 0.10998(17) 0.61270(7) 0.0693(6) Uani 1 1 d . . . . .
H01P H -0.232635 0.158603 0.623518 0.104 Uiso 1 1 calc R U . . .
H01Q H -0.280654 0.068190 0.594153 0.104 Uiso 1 1 calc R U . . .
H01R H -0.035938 0.127266 0.589776 0.104 Uiso 1 1 calc R U . . .
C018 C 0.2245(4) 0.88983(17) 0.88734(7) 0.0695(6) Uani 1 1 d . . . . .
H01S H 0.108179 0.841411 0.876359 0.104 Uiso 1 1 calc R U . . .
H01T H 0.151317 0.931540 0.906089 0.104 Uiso 1 1 calc R U . . .
H01U H 0.336387 0.872157 0.910151 0.104 Uiso 1 1 calc R U . . .
C019 C 0.6679(4) 0.85627(15) 0.49451(7) 0.0630(5) Uani 1 1 d . . . . .
H01V H 0.759400 0.904351 0.513695 0.094 Uiso 1 1 calc R U . . .
H01W H 0.609564 0.874470 0.462367 0.094 Uiso 1 1 calc R U . . .
H01X H 0.763410 0.814465 0.486119 0.094 Uiso 1 1 calc R U . . .
C01A C 0.0756(4) 0.25656(14) 1.00247(7) 0.0643(5) Uani 1 1 d . . . . .
H01Y H 0.211556 0.298547 1.011659 0.096 Uiso 1 1 calc R U . . .
H H -0.003107 0.237364 1.034166 0.096 Uiso 1 1 calc R U . . .
HA H -0.027544 0.281227 0.980948 0.096 Uiso 1 1 calc R U . . .
C01B C 0.3195(4) 0.74377(15) 0.49738(7) 0.0647(5) Uani 1 1 d . . . . .
H01Z H 0.413025 0.701620 0.488278 0.097 Uiso 1 1 calc R U . . .
HB H 0.261274 0.763276 0.465625 0.097 Uiso 1 1 calc R U . . .
HC H 0.190749 0.719194 0.518665 0.097 Uiso 1 1 calc R U . . .
C01G C 1.0520(6) 0.4921(2) 0.72802(18) 0.0500(10) Uani 0.487(3) 1 d . . P C 1
C01H C 0.8396(8) 0.7035(2) 0.83421(14) 0.0690(12) Uani 0.588(6) 1 d . . P B 1
H01 H 0.776328 0.644035 0.828017 0.104 Uiso 0.588(6) 1 calc R U P B 1
HD H 0.840212 0.718251 0.871519 0.104 Uiso 0.588(6) 1 calc R U P B 1
HE H 0.996341 0.715258 0.821222 0.104 Uiso 0.588(6) 1 calc R U P B 1
C01I C 0.6363(7) 0.2956(2) 0.66606(14) 0.0717(13) Uani 0.608(5) 1 d . . P A 1
H1 H 0.635485 0.355227 0.672782 0.108 Uiso 0.608(5) 1 calc R U P A 1
HF H 0.621292 0.281748 0.628666 0.108 Uiso 0.608(5) 1 calc R U P A 1
HG H 0.780461 0.282645 0.678756 0.108 Uiso 0.608(5) 1 calc R U P A 1
C01J C 1.1108(6) 0.6323(2) 0.70082(19) 0.0549(10) Uani 0.487(3) 1 d . . P C 1
H2 H 1.190658 0.677505 0.682486 0.066 Uiso 0.487(3) 1 calc R U P C 1
C01L C 0.9624(7) 0.3506(2) 0.7515(2) 0.0609(12) Uani 0.487(3) 1 d . . P C 1
H3 H 0.995468 0.295729 0.749789 0.073 Uiso 0.487(3) 1 calc R U P C 1
C1 C 0.8108(11) 0.3745(4) 0.8869(2) 0.0702(18) Uani 0.392(5) 1 d . . P A 2
H1A H 0.943376 0.352285 0.873739 0.105 Uiso 0.392(5) 1 calc R U P A 2
H1B H 0.838196 0.394293 0.923276 0.105 Uiso 0.392(5) 1 calc R U P A 2
H1C H 0.787012 0.420990 0.866294 0.105 Uiso 0.392(5) 1 calc R U P A 2
C2 C 0.9395(11) 0.6261(3) 0.6136(2) 0.0728(19) Uani 0.412(6) 1 d . . P B 2
H2A H 1.094110 0.649372 0.626517 0.109 Uiso 0.412(6) 1 calc R U P B 2
H2B H 0.947076 0.605592 0.577378 0.109 Uiso 0.412(6) 1 calc R U P B 2
H2C H 0.871399 0.579929 0.634665 0.109 Uiso 0.412(6) 1 calc R U P B 2
C6 C 1.1921(6) 0.5609(2) 0.7059(2) 0.0662(13) Uani 0.487(3) 1 d . . P C 1
H6 H 1.342114 0.556976 0.694794 0.079 Uiso 0.487(3) 1 calc R U P C 1
C10 C 1.1157(7) 0.4139(2) 0.7330(2) 0.0720(15) Uani 0.487(3) 1 d . . P C 1
H10 H 1.264558 0.405680 0.723539 0.086 Uiso 0.487(3) 1 calc R U P C 1
C01M C 0.9771(6) 0.3680(2) 0.79887(19) 0.0575(10) Uani 0.513(3) 1 d . . P C 2
H4 H 1.011782 0.322516 0.816891 0.069 Uiso 0.513(3) 1 calc R U P C 2
C10A C 1.1311(7) 0.4392(2) 0.7942(2) 0.0692(13) Uani 0.513(3) 1 d . . P C 2
H10A H 1.284755 0.442868 0.805530 0.083 Uiso 0.513(3) 1 calc R U P C 2
C3 C 1.0601(6) 0.5082(2) 0.77221(18) 0.0514(10) Uani 0.513(3) 1 d . . P C 2
C6A C 1.2006(6) 0.5858(2) 0.7672(2) 0.0745(15) Uani 0.513(3) 1 d . . P C 2
H6A H 1.357761 0.593981 0.776703 0.089 Uiso 0.513(3) 1 calc R U P C 2
C01K C 1.1111(6) 0.6496(2) 0.7487(2) 0.0655(13) Uani 0.513(3) 1 d . . P C 2
H5 H 1.199316 0.704478 0.750304 0.079 Uiso 0.513(3) 1 calc R U P C 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
N001 C00L 1.345(2) . ?
N001 C00U 1.282(2) . ?
N002 C00L 1.348(2) . ?
N002 C00W 1.281(2) . ?
N003 C00A 1.400(2) . ?
N003 C00N 1.402(2) . ?
N003 C00U 1.419(2) . ?
N004 C00G 1.406(2) . ?
N004 C00Q 1.394(2) . ?
N004 C00W 1.418(2) . ?
C005 H005 0.9500 . ?
C005 C00J 1.398(2) . ?
C005 C00O 1.391(2) . ?
C006 C00A 1.405(2) . ?
C006 C00C 1.393(2) . ?
C006 C00D 1.445(2) . ?
C007 H007 0.9500 . ?
C007 C009 1.398(2) . ?
C007 C00B 1.387(2) . ?
C008 H008 0.9500 . ?
C008 C00D 1.402(2) . ?
C008 C00R 1.386(2) . ?
C009 C00G 1.400(2) . ?
C009 C00J 1.445(2) . ?
C00A C00M 1.396(2) . ?
C00B C00F 1.537(2) . ?
C00B C00K 1.405(2) . ?
C00C H00C 0.9500 . ?
C00C C00E 1.388(2) . ?
C00D C00N 1.399(2) . ?
C00E C00H 1.531(2) . ?
C00E C00I 1.410(2) . ?
C00F C00S 1.526(2) . ?
C00F C016 1.524(3) . ?
C00F C018 1.536(2) . ?
C00G C00P 1.391(2) . ?
C00H C00T 1.529(2) . ?
C00H C012 1.532(2) . ?
C00H C017 1.531(3) . ?
C00I H00I 0.9500 . ?
C00I C00M 1.382(3) . ?
C00J C00Q 1.404(2) . ?
C00K H00K 0.9500 . ?
C00K C00P 1.393(2) . ?
C00L C01G 1.467(4) . ?
C00L C3 1.468(4) . ?
C00M H00M 0.9500 . ?
C00M C01I 1.512(4) . ?
C00N C013 1.395(3) . ?
C00O C00V 1.529(2) . ?
C00O C00Z 1.410(3) . ?
C00P H00P 0.9500 . ?
C00P C01H 1.516(4) . ?
C00Q C014 1.403(2) . ?
C00R C00X 1.535(2) . ?
C00R C00Y 1.405(3) . ?
C00S H00A 0.9800 . ?
C00S H00B 0.9800 . ?
C00S H00D 0.9800 . ?
C00T H00E 0.9800 . ?
C00T H00F 0.9800 . ?
C00T H00G 0.9800 . ?
C00U C01L 1.454(4) . ?
C00U C01M 1.501(5) . ?
C00V C011 1.533(3) . ?
C00V C019 1.540(3) . ?
C00V C01B 1.536(3) . ?
C00W C01J 1.518(5) . ?
C00W C01K 1.448(5) . ?
C00X C010 1.527(3) . ?
C00X C015 1.531(3) . ?
C00X C01A 1.541(3) . ?
C00Y H00Y 0.9500 . ?
C00Y C013 1.386(3) . ?
C00Z H00Z 0.9500 . ?
C00Z C014 1.380(3) . ?
C010 H01A 0.9800 . ?
C010 H01B 0.9800 . ?
C010 H01C 0.9800 . ?
C011 H01D 0.9800 . ?
C011 H01E 0.9800 . ?
C011 H01F 0.9800 . ?
C012 H01G 0.9800 . ?
C012 H01H 0.9800 . ?
C012 H01I 0.9800 . ?
C013 H013 0.9500 . ?
C013 C1 1.576(6) . ?
C014 H014 0.9500 . ?
C014 C2 1.580(5) . ?
C015 H01J 0.9800 . ?
C015 H01K 0.9800 . ?
C015 H01L 0.9800 . ?
C016 H01M 0.9800 . ?
C016 H01N 0.9800 . ?
C016 H01O 0.9800 . ?
C017 H01P 0.9800 . ?
C017 H01Q 0.9800 . ?
C017 H01R 0.9800 . ?
C018 H01S 0.9800 . ?
C018 H01T 0.9800 . ?
C018 H01U 0.9800 . ?
C019 H01V 0.9800 . ?
C019 H01W 0.9800 . ?
C019 H01X 0.9800 . ?
C01A H01Y 0.9800 . ?
C01A H 0.9800 . ?
C01A HA 0.9800 . ?
C01B H01Z 0.9800 . ?
C01B HB 0.9800 . ?
C01B HC 0.9800 . ?
C01G C6 1.417(5) . ?
C01G C10 1.406(5) . ?
C01H H01 0.9800 . ?
C01H HD 0.9800 . ?
C01H HE 0.9800 . ?
C01I H1 0.9800 . ?
C01I HF 0.9800 . ?
C01I HG 0.9800 . ?
C01J H2 0.9500 . ?
C01J C6 1.352(5) . ?
C01L H3 0.9500 . ?
C01L C10 1.354(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C6 H6 0.9500 . ?
C10 H10 0.9500 . ?
C01M H4 0.9500 . ?
C01M C10A 1.352(5) . ?
C10A H10A 0.9500 . ?
C10A C3 1.418(5) . ?
C3 C6A 1.396(5) . ?
C6A H6A 0.9500 . ?
C6A C01K 1.361(6) . ?
C01K H5 0.9500 . ?

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
C00U N001 C00L 120.09(15) . . ?
C00W N002 C00L 120.35(15) . . ?
C00A N003 C00N 108.12(13) . . ?
C00A N003 C00U 124.76(15) . . ?
C00N N003 C00U 124.75(15) . . ?
C00G N004 C00W 124.21(16) . . ?
C00Q N004 C00G 108.03(13) . . ?
C00Q N004 C00W 125.30(15) . . ?
C00J C005 H005 120.0 . . ?
C00O C005 H005 120.0 . . ?
C00O C005 C00J 120.04(15) . . ?
C00A C006 C00D 106.94(14) . . ?
C00C C006 C00A 120.33(13) . . ?
C00C C006 C00D 132.73(14) . . ?
C009 C007 H007 120.1 . . ?
C00B C007 H007 120.1 . . ?
C00B C007 C009 119.84(14) . . ?
C00D C008 H008 120.0 . . ?
C00R C008 H008 120.0 . . ?
C00R C008 C00D 120.05(16) . . ?
C007 C009 C00G 120.15(13) . . ?
C007 C009 C00J 132.31(14) . . ?
C00G C009 C00J 107.53(13) . . ?
N003 C00A C006 108.83(13) . . ?
C00M C00A N003 129.95(14) . . ?
C00M C00A C006 121.19(15) . . ?
C007 C00B C00F 121.26(14) . . ?
C007 C00B C00K 118.19(14) . . ?
C00K C00B C00F 120.38(13) . . ?
C006 C00C H00C 120.0 . . ?
C00E C00C C006 120.02(14) . . ?
C00E C00C H00C 120.0 . . ?
C008 C00D C006 132.62(15) . . ?
C00N C00D C006 107.23(13) . . ?
C00N C00D C008 120.14(15) . . ?
C00C C00E C00H 121.48(13) . . ?
C00C C00E C00I 117.85(15) . . ?
C00I C00E C00H 120.53(13) . . ?
C00S C00F C00B 111.88(13) . . ?
C00S C00F C018 106.81(15) . . ?
C016 C00F C00B 108.31(13) . . ?
C016 C00F C00S 109.47(16) . . ?
C016 C00F C018 109.30(17) . . ?
C018 C00F C00B 111.04(15) . . ?
C009 C00G N004 108.52(13) . . ?
C00P C00G N004 129.71(15) . . ?
C00P C00G C009 121.73(14) . . ?
C00E C00H C012 108.15(14) . . ?
C00E C00H C017 111.50(15) . . ?
C00T C00H C00E 111.96(12) . . ?
C00T C00H C012 109.23(15) . . ?
C00T C00H C017 106.81(15) . . ?
C017 C00H C012 109.15(16) . . ?
C00E C00I H00I 118.1 . . ?
C00M C00I C00E 123.89(14) . . ?
C00M C00I H00I 118.1 . . ?
C005 C00J C009 132.96(14) . . ?
C005 C00J C00Q 120.53(14) . . ?
C00Q C00J C009 106.49(14) . . ?
C00B C00K H00K 118.1 . . ?
C00P C00K C00B 123.70(14) . . ?
C00P C00K H00K 118.1 . . ?
N001 C00L N002 117.65(14) . . ?
N001 C00L C01G 120.71(18) . . ?
N001 C00L C3 116.57(19) . . ?
N002 C00L C01G 116.1(2) . . ?
N002 C00L C3 120.31(18) . . ?
C00A C00M H00M 121.6 . . ?
C00A C00M C01I 120.7(2) . . ?
C00I C00M C00A 116.71(14) . . ?
C00I C00M H00M 121.6 . . ?
C00I C00M C01I 122.4(2) . . ?
C00D C00N N003 108.86(14) . . ?
C013 C00N N003 129.95(16) . . ?
C013 C00N C00D 121.19(16) . . ?
C005 C00O C00V 122.56(16) . . ?
C005 C00O C00Z 117.77(16) . . ?
C00Z C00O C00V 119.67(14) . . ?
C00G C00P C00K 116.37(15) . . ?
C00G C00P H00P 121.8 . . ?
C00G C00P C01H 121.2(2) . . ?
C00K C00P H00P 121.8 . . ?
C00K C00P C01H 122.2(2) . . ?
N004 C00Q C00J 109.39(14) . . ?
N004 C00Q C014 130.01(16) . . ?
C014 C00Q C00J 120.60(16) . . ?
C008 C00R C00X 122.60(16) . . ?
C008 C00R C00Y 117.94(16) . . ?
C00Y C00R C00X 119.46(15) . . ?
C00F C00S H00A 109.5 . . ?
C00F C00S H00B 109.5 . . ?
C00F C00S H00D 109.5 . . ?
H00A C00S H00B 109.5 . . ?
H00A C00S H00D 109.5 . . ?
H00B C00S H00D 109.5 . . ?
C00H C00T H00E 109.5 . . ?
C00H C00T H00F 109.5 . . ?
C00H C00T H00G 109.5 . . ?
H00E C00T H00F 109.5 . . ?
H00E C00T H00G 109.5 . . ?
H00F C00T H00G 109.5 . . ?
N001 C00U N003 118.74(16) . . ?
N001 C00U C01L 117.3(2) . . ?
N001 C00U C01M 122.1(2) . . ?
N003 C00U C01L 116.70(19) . . ?
N003 C00U C01M 114.0(2) . . ?
C00O C00V C011 112.36(13) . . ?
C00O C00V C019 109.56(15) . . ?
C00O C00V C01B 109.72(16) . . ?
C011 C00V C019 107.90(16) . . ?
C011 C00V C01B 107.88(16) . . ?
C01B C00V C019 109.35(15) . . ?
N002 C00W N004 119.03(16) . . ?
N002 C00W C01J 121.97(19) . . ?
N002 C00W C01K 117.5(2) . . ?
N004 C00W C01J 113.4(2) . . ?
N004 C00W C01K 116.67(19) . . ?
C00R C00X C01A 109.27(16) . . ?
C010 C00X C00R 112.23(14) . . ?
C010 C00X C015 108.44(17) . . ?
C010 C00X C01A 107.81(16) . . ?
C015 C00X C00R 109.52(15) . . ?
C015 C00X C01A 109.52(15) . . ?
C00R C00Y H00Y 118.1 . . ?
C013 C00Y C00R 123.82(17) . . ?
C013 C00Y H00Y 118.1 . . ?
C00O C00Z H00Z 118.1 . . ?
C014 C00Z C00O 123.88(15) . . ?
C014 C00Z H00Z 118.1 . . ?
C00X C010 H01A 109.5 . . ?
C00X C010 H01B 109.5 . . ?
C00X C010 H01C 109.5 . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
C00V C011 H01D 109.5 . . ?
C00V C011 H01E 109.5 . . ?
C00V C011 H01F 109.5 . . ?
H01D C011 H01E 109.5 . . ?
H01D C011 H01F 109.5 . . ?
H01E C011 H01F 109.5 . . ?
C00H C012 H01G 109.5 . . ?
C00H C012 H01H 109.5 . . ?
C00H C012 H01I 109.5 . . ?
H01G C012 H01H 109.5 . . ?
H01G C012 H01I 109.5 . . ?
H01H C012 H01I 109.5 . . ?
C00N C013 H013 121.6 . . ?
C00N C013 C1 119.5(3) . . ?
C00Y C013 C00N 116.84(17) . . ?
C00Y C013 H013 121.6 . . ?
C00Y C013 C1 123.5(3) . . ?
C00Q C014 H014 121.4 . . ?
C00Q C014 C2 118.8(3) . . ?
C00Z C014 C00Q 117.17(16) . . ?
C00Z C014 H014 121.4 . . ?
C00Z C014 C2 123.9(2) . . ?
C00X C015 H01J 109.5 . . ?
C00X C015 H01K 109.5 . . ?
C00X C015 H01L 109.5 . . ?
H01J C015 H01K 109.5 . . ?
H01J C015 H01L 109.5 . . ?
H01K C015 H01L 109.5 . . ?
C00F C016 H01M 109.5 . . ?
C00F C016 H01N 109.5 . . ?
C00F C016 H01O 109.5 . . ?
H01M C016 H01N 109.5 . . ?
H01M C016 H01O 109.5 . . ?
H01N C016 H01O 109.5 . . ?
C00H C017 H01P 109.5 . . ?
C00H C017 H01Q 109.5 . . ?
C00H C017 H01R 109.5 . . ?
H01P C017 H01Q 109.5 . . ?
H01P C017 H01R 109.5 . . ?
H01Q C017 H01R 109.5 . . ?
C00F C018 H01S 109.5 . . ?
C00F C018 H01T 109.5 . . ?
C00F C018 H01U 109.5 . . ?
H01S C018 H01T 109.5 . . ?
H01S C018 H01U 109.5 . . ?
H01T C018 H01U 109.5 . . ?
C00V C019 H01V 109.5 . . ?
C00V C019 H01W 109.5 . . ?
C00V C019 H01X 109.5 . . ?
H01V C019 H01W 109.5 . . ?
H01V C019 H01X 109.5 . . ?
H01W C019 H01X 109.5 . . ?
C00X C01A H01Y 109.5 . . ?
C00X C01A H 109.5 . . ?
C00X C01A HA 109.5 . . ?
H01Y C01A H 109.5 . . ?
H01Y C01A HA 109.5 . . ?
H C01A HA 109.5 . . ?
C00V C01B H01Z 109.5 . . ?
C00V C01B HB 109.5 . . ?
C00V C01B HC 109.5 . . ?
H01Z C01B HB 109.5 . . ?
H01Z C01B HC 109.5 . . ?
HB C01B HC 109.5 . . ?
C6 C01G C00L 120.8(3) . . ?
C10 C01G C00L 115.0(3) . . ?
C10 C01G C6 124.2(3) . . ?
C00P C01H H01 109.5 . . ?
C00P C01H HD 109.5 . . ?
C00P C01H HE 109.5 . . ?
H01 C01H HD 109.5 . . ?
H01 C01H HE 109.5 . . ?
HD C01H HE 109.5 . . ?
C00M C01I H1 109.5 . . ?
C00M C01I HF 109.5 . . ?
C00M C01I HG 109.5 . . ?
H1 C01I HF 109.5 . . ?
H1 C01I HG 109.5 . . ?
HF C01I HG 109.5 . . ?
C00W C01J H2 122.5 . . ?
C6 C01J C00W 115.0(3) . . ?
C6 C01J H2 122.5 . . ?
C00U C01L H3 119.5 . . ?
C10 C01L C00U 121.0(3) . . ?
C10 C01L H3 119.5 . . ?
C013 C1 H1A 109.5 . . ?
C013 C1 H1B 109.5 . . ?
C013 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C014 C2 H2A 109.5 . . ?
C014 C2 H2B 109.5 . . ?
C014 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C01G C6 H6 120.2 . . ?
C01J C6 C01G 119.6(4) . . ?
C01J C6 H6 120.2 . . ?
C01G C10 H10 120.4 . . ?
C01L C10 C01G 119.3(4) . . ?
C01L C10 H10 120.4 . . ?
C00U C01M H4 122.0 . . ?
C10A C01M C00U 115.9(3) . . ?
C10A C01M H4 122.0 . . ?
C01M C10A H10A 120.5 . . ?
C01M C10A C3 119.1(4) . . ?
C3 C10A H10A 120.5 . . ?
C10A C3 C00L 120.4(3) . . ?
C6A C3 C00L 115.2(3) . . ?
C6A C3 C10A 124.4(4) . . ?
C3 C6A H6A 120.2 . . ?
C01K C6A C3 119.6(4) . . ?
C01K C6A H6A 120.2 . . ?
C00W C01K H5 119.7 . . ?
C6A C01K C00W 120.7(3) . . ?
C6A C01K H5 119.7 . . ?

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
N001 C00L C01G C6 167.1(3) . . . . ?
N001 C00L C01G C10 -15.8(5) . . . . ?
N001 C00L C3 C10A 14.1(5) . . . . ?
N001 C00L C3 C6A -169.0(3) . . . . ?
N001 C00U C01L C10 20.4(6) . . . . ?
N001 C00U C01M C10A -19.0(5) . . . . ?
N002 C00L C01G C6 13.9(5) . . . . ?
N002 C00L C01G C10 -169.1(3) . . . . ?
N002 C00L C3 C10A 167.4(3) . . . . ?
N002 C00L C3 C6A -15.7(5) . . . . ?
N002 C00W C01J C6 -20.0(5) . . . . ?
N002 C00W C01K C6A 19.8(6) . . . . ?
N003 C00A C00M C00I 177.39(16) . . . . ?
N003 C00A C00M C01I 2.6(3) . . . . ?
N003 C00N C013 C00Y 178.96(18) . . . . ?
N003 C00N C013 C1 2.8(4) . . . . ?
N003 C00U C01L C10 170.4(4) . . . . ?
N003 C00U C01M C10A -173.3(3) . . . . ?
N004 C00G C00P C00K 177.19(16) . . . . ?
N004 C00G C00P C01H 2.0(3) . . . . ?
N004 C00Q C014 C00Z 179.36(19) . . . . ?
N004 C00Q C014 C2 1.9(4) . . . . ?
N004 C00W C01J C6 -173.2(4) . . . . ?
N004 C00W C01K C6A 170.8(4) . . . . ?
C005 C00J C00Q N004 -178.83(14) . . . . ?
C005 C00J C00Q C014 1.1(3) . . . . ?
C005 C00O C00V C011 1.6(2) . . . . ?
C005 C00O C00V C019 121.52(18) . . . . ?
C005 C00O C00V C01B -118.41(18) . . . . ?
C005 C00O C00Z C014 0.3(3) . . . . ?
C006 C00A C00M C00I -0.1(2) . . . . ?
C006 C00A C00M C01I -174.9(2) . . . . ?
C006 C00C C00E C00H 174.98(13) . . . . ?
C006 C00C C00E C00I -0.9(2) . . . . ?
C006 C00D C00N N003 0.04(18) . . . . ?
C006 C00D C00N C013 179.93(16) . . . . ?
C007 C009 C00G N004 -178.07(13) . . . . ?
C007 C009 C00G C00P -0.2(2) . . . . ?
C007 C009 C00J C005 -2.7(3) . . . . ?
C007 C009 C00J C00Q 178.81(16) . . . . ?
C007 C00B C00F C00S 21.0(2) . . . . ?
C007 C00B C00F C016 -99.79(19) . . . . ?
C007 C00B C00F C018 140.19(17) . . . . ?
C007 C00B C00K C00P 0.2(2) . . . . ?
C008 C00D C00N N003 -178.77(14) . . . . ?
C008 C00D C00N C013 1.1(3) . . . . ?
C008 C00R C00X C010 1.1(2) . . . . ?
C008 C00R C00X C015 121.61(19) . . . . ?
C008 C00R C00X C01A -118.42(19) . . . . ?
C008 C00R C00Y C013 -0.1(3) . . . . ?
C009 C007 C00B C00F 174.72(14) . . . . ?
C009 C007 C00B C00K -0.6(2) . . . . ?
C009 C00G C00P C00K -0.2(2) . . . . ?
C009 C00G C00P C01H -175.4(2) . . . . ?
C009 C00J C00Q N004 -0.08(18) . . . . ?
C009 C00J C00Q C014 179.88(16) . . . . ?
C00A N003 C00N C00D 1.00(19) . . . . ?
C00A N003 C00N C013 -178.88(19) . . . . ?
C00A N003 C00U N001 67.2(2) . . . . ?
C00A N003 C00U C01L -82.3(3) . . . . ?
C00A N003 C00U C01M -137.6(2) . . . . ?
C00A C006 C00C C00E 0.7(2) . . . . ?
C00A C006 C00D C008 177.54(16) . . . . ?
C00A C006 C00D C00N -1.06(17) . . . . ?
C00B C007 C009 C00G 0.6(2) . . . . ?
C00B C007 C009 C00J -179.25(16) . . . . ?
C00B C00K C00P C00G 0.2(2) . . . . ?
C00B C00K C00P C01H 175.3(2) . . . . ?
C00C C006 C00A N003 -178.15(13) . . . . ?
C00C C006 C00A C00M -0.2(2) . . . . ?
C00C C006 C00D C008 -2.7(3) . . . . ?
C00C C006 C00D C00N 178.75(16) . . . . ?
C00C C00E C00H C00T 20.5(2) . . . . ?
C00C C00E C00H C012 -99.87(18) . . . . ?
C00C C00E C00H C017 140.13(16) . . . . ?
C00C C00E C00I C00M 0.6(2) . . . . ?
C00D C006 C00A N003 1.68(17) . . . . ?
C00D C006 C00A C00M 179.63(14) . . . . ?
C00D C006 C00C C00E -179.08(15) . . . . ?
C00D C008 C00R C00X 179.90(15) . . . . ?
C00D C008 C00R C00Y 0.3(2) . . . . ?
C00D C00N C013 C00Y -0.9(3) . . . . ?
C00D C00N C013 C1 -177.1(3) . . . . ?
C00E C00I C00M C00A -0.1(2) . . . . ?
C00E C00I C00M C01I 174.6(2) . . . . ?
C00F C00B C00K C00P -175.16(15) . . . . ?
C00G N004 C00Q C00J 1.21(19) . . . . ?
C00G N004 C00Q C014 -178.76(19) . . . . ?
C00G N004 C00W N002 67.7(3) . . . . ?
C00G N004 C00W C01J -138.2(2) . . . . ?
C00G N004 C00W C01K -82.8(3) . . . . ?
C00G C009 C00J C005 177.45(17) . . . . ?
C00G C009 C00J C00Q -1.07(17) . . . . ?
C00H C00E C00I C00M -175.28(15) . . . . ?
C00I C00E C00H C00T -163.72(15) . . . . ?
C00I C00E C00H C012 75.88(19) . . . . ?
C00I C00E C00H C017 -44.1(2) . . . . ?
C00J C005 C00O C00V 179.84(15) . . . . ?
C00J C005 C00O C00Z 0.3(2) . . . . ?
C00J C009 C00G N004 1.83(17) . . . . ?
C00J C009 C00G C00P 179.71(15) . . . . ?
C00J C00Q C014 C00Z -0.6(3) . . . . ?
C00J C00Q C014 C2 -178.0(3) . . . . ?
C00K C00B C00F C00S -163.79(15) . . . . ?
C00K C00B C00F C016 75.46(19) . . . . ?
C00K C00B C00F C018 -44.6(2) . . . . ?
C00L N001 C00U N003 -178.13(16) . . . . ?
C00L N001 C00U C01L -28.8(4) . . . . ?
C00L N001 C00U C01M 28.7(3) . . . . ?
C00L N002 C00W N004 -178.54(16) . . . . ?
C00L N002 C00W C01J 29.7(3) . . . . ?
C00L N002 C00W C01K -28.2(3) . . . . ?
C00L C01G C6 C01J -6.1(7) . . . . ?
C00L C01G C10 C01L 7.5(7) . . . . ?
C00L C3 C6A C01K 7.7(7) . . . . ?
C00N N003 C00A C006 -1.68(18) . . . . ?
C00N N003 C00A C00M -179.38(16) . . . . ?
C00N N003 C00U N001 -93.2(2) . . . . ?
C00N N003 C00U C01L 117.3(3) . . . . ?
C00N N003 C00U C01M 62.0(3) . . . . ?
C00O C005 C00J C009 -179.32(16) . . . . ?
C00O C005 C00J C00Q -1.0(2) . . . . ?
C00O C00Z C014 C00Q -0.1(3) . . . . ?
C00O C00Z C014 C2 177.2(3) . . . . ?
C00Q N004 C00G C009 -1.89(18) . . . . ?
C00Q N004 C00G C00P -179.55(17) . . . . ?
C00Q N004 C00W N002 -92.3(2) . . . . ?
C00Q N004 C00W C01J 61.8(3) . . . . ?
C00Q N004 C00W C01K 117.2(3) . . . . ?
C00R C008 C00D C006 -179.27(16) . . . . ?
C00R C008 C00D C00N -0.8(2) . . . . ?
C00R C00Y C013 C00N 0.4(3) . . . . ?
C00R C00Y C013 C1 176.5(3) . . . . ?
C00U N001 C00L N002 -179.45(17) . . . . ?
C00U N001 C00L C01G 27.7(3) . . . . ?
C00U N001 C00L C3 -25.4(3) . . . . ?
C00U N003 C00A C006 -164.82(15) . . . . ?
C00U N003 C00A C00M 17.5(3) . . . . ?
C00U N003 C00N C00D 164.14(16) . . . . ?
C00U N003 C00N C013 -15.7(3) . . . . ?
C00U C01L C10 C01G -9.9(8) . . . . ?
C00U C01M C10A C3 7.4(6) . . . . ?
C00V C00O C00Z C014 -179.31(19) . . . . ?
C00W N002 C00L N001 -179.78(17) . . . . ?
C00W N002 C00L C01G -25.7(3) . . . . ?
C00W N002 C00L C3 27.2(3) . . . . ?
C00W N004 C00G C009 -164.82(15) . . . . ?
C00W N004 C00G C00P 17.5(3) . . . . ?
C00W N004 C00Q C00J 163.90(16) . . . . ?
C00W N004 C00Q C014 -16.1(3) . . . . ?
C00W C01J C6 C01G 7.9(7) . . . . ?
C00X C00R C00Y C013 -179.72(18) . . . . ?
C00Y C00R C00X C010 -179.32(17) . . . . ?
C00Y C00R C00X C015 -58.8(2) . . . . ?
C00Y C00R C00X C01A 61.1(2) . . . . ?
C00Z C00O C00V C011 -178.85(17) . . . . ?
C00Z C00O C00V C019 -58.9(2) . . . . ?
C00Z C00O C00V C01B 61.1(2) . . . . ?
C6 C01G C10 C01L -175.5(5) . . . . ?
C10 C01G C6 C01J 177.1(5) . . . . ?
C01M C10A C3 C00L -6.0(7) . . . . ?
C01M C10A C3 C6A 177.4(5) . . . . ?
C10A C3 C6A C01K -175.6(5) . . . . ?
C3 C6A C01K C00W -9.8(8) . . . . ?

_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 0.404 0.500 0.500 241.8 77.9 '2 DMF'
2 -0.967 0.500 0.000 240.4 78.6 '2 DMF'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2


_ins_header                      
;
TITL EO5_100K_DMF_2 in P-1 
REM P-1 (#2 in standard setting)
CELL 1.54184   5.949044  16.314243  25.812917  93.0009  90.0117 100.5013
ZERR    3.00   0.000066   0.000137   0.000193   0.0007   0.0008   0.0010
LATT  1
SFAC C H N
UNIT 150.00 168.00 12.00
TREF
HKLF 4
END
;
_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 1.599
_oxdiff_exptl_absorpt_empirical_full_min 0.735
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: DMF'
_exptl_crystal_preparation       Luminescent
