# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_exp_3933
_database_code_depnum_ccdc_archive 'CCDC 2256749'
loop_
_audit_author_name
_audit_author_address
'Takuya Kanetomo'
;Tokyo University of Science
Japan
;
_audit_update_record             
;
2023-04-17 deposited with the CCDC.	2023-05-15 downloaded from the CCDC.
;
_audit_creation_date             2023-03-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
2,7-bis(N-tert-butyl-N-oxylamino)-10?-methyl-9,9?(10H,10?H)spirobiacridin-10-oxyl
_chemical_formula_moiety         '2(C34 H35 N4 O3)'
_chemical_formula_sum            'C68 H70 N8 O6'
_chemical_formula_weight         1095.32
_chemical_melting_point          441
_chemical_oxdiff_formula         'C34H35N4O3 '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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                   14.8226(3)
_cell_length_b                   14.8446(4)
_cell_length_c                   16.5115(5)
_cell_angle_alpha                79.798(2)
_cell_angle_beta                 72.410(2)
_cell_angle_gamma                71.824(2)
_cell_volume                     3276.64(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    20563
_cell_measurement_temperature    93
_cell_measurement_theta_max      28.3910
_cell_measurement_theta_min      2.2570
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93330
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.54a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.110
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1164
_exptl_crystal_size_max          0.228
_exptl_crystal_size_mid          0.205
_exptl_crystal_size_min          0.131
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.898
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            44323
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.898
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.616
_diffrn_reflns_theta_min         2.034
_diffrn_ambient_temperature      93
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -13.00  74.00   0.50    6.52    --  -14.30  46.00  90.00  174
  2  ω    -69.00  75.00   0.50    6.52    --  -14.30  55.00-150.00  288
  3  ω    -84.00 -59.00   0.50    6.52    --  -14.30  55.00   0.00   50
  4  ω    -26.00  64.00   0.50    6.52    --  -14.30  55.00   0.00  180
  5  ω    -35.00  73.00   0.50    6.52    --  -14.30  46.00-120.00  216
  6  ω    -20.00  75.00   0.50    6.52    --  -14.30  55.00  60.00  190
  7  ω    -28.00  14.00   0.50    6.52    --  -14.30  28.00-180.00   84
  8  ω     15.00  74.00   0.50    6.52    --  -14.30  18.00 -90.00  118
  9  ω    -97.00 -72.00   0.50    6.52    --  -14.30  46.00  90.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0502814000
_diffrn_orient_matrix_UB_12      0.0186610000
_diffrn_orient_matrix_UB_13      0.0212875000
_diffrn_orient_matrix_UB_21      -0.0136942000
_diffrn_orient_matrix_UB_22      -0.0040680000
_diffrn_orient_matrix_UB_23      -0.0365255000
_diffrn_orient_matrix_UB_31      -0.0033409000
_diffrn_orient_matrix_UB_32      -0.0467521000
_diffrn_orient_matrix_UB_33      0.0161470000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Mo) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12127
_reflns_number_total             15058
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.40.54a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.588
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     753
_refine_ls_number_reflns         15058
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0607
_refine_ls_restrained_S_all      1.042
_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)+(0.0530P)²+2.9998P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1490
_refine_ls_wR_factor_ref         0.1549
_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.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C2(H2), C6(H6), C11(H11), C5(H5), C67(H67), C24(H24), C68(H68),
 C36(H36), C12(H12), C30(H30), C46(H46), C63(H63), C61(H61), C64(H64), C33(H33),
  C23(H23), C62(H62), C43(H43), C27(H27), C28(H28), C40(H40), C58(H58),
 C39(H39), C34(H34), C57(H57), C29(H29), C42(H42)
2.b Idealised Me refined as rotating group:
 C56(H56A,H56B,H56C), C16(H16A,H16B,H16C), C22(H22A,H22B,H22C), C53(H53A,H53B,
 H53C), C15(H15A,H15B,H15C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C50(H50A,
 H50B,H50C), C17(H17A,H17B,H17C), C49(H49A,H49B,H49C), C19(H19A,H19B,H19C),
 C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C51(H51A,H51B,H51C)
;
_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
O3 O 0.63522(10) 1.83056(10) 0.72155(9) 0.0293(3) Uani 1 1 d . . . . .
O2 O 0.99170(10) 1.57157(9) 0.38867(9) 0.0300(3) Uani 1 1 d . . . . .
O1 O 0.73020(10) 1.90409(10) 0.11512(9) 0.0331(3) Uani 1 1 d . . . . .
N2 N 0.90986(11) 1.63860(11) 0.39629(11) 0.0247(3) Uani 1 1 d . . . . .
O5 O 0.96297(12) 2.48330(11) 0.18442(12) 0.0470(4) Uani 1 1 d . . . . .
O4 O 0.76504(12) 2.19311(12) 0.54403(10) 0.0417(4) Uani 1 1 d . . . . .
N8 N 0.67658(11) 2.17843(11) 0.21116(10) 0.0254(3) Uani 1 1 d . . . . .
N3 N 0.70532(12) 1.75345(12) 0.71905(11) 0.0285(4) Uani 1 1 d . . . . .
N1 N 0.81782(11) 1.84777(11) 0.10401(10) 0.0257(3) Uani 1 1 d . . . . .
N4 N 0.53699(11) 1.90052(12) 0.38250(11) 0.0295(4) Uani 1 1 d . . . . .
N6 N 0.90584(12) 2.42853(12) 0.20300(13) 0.0347(4) Uani 1 1 d . . . . .
O6 O 0.81797(12) 2.38977(14) -0.13592(11) 0.0547(5) Uani 1 1 d . . . . .
N5 N 0.80699(13) 2.25958(13) 0.53418(12) 0.0360(4) Uani 1 1 d . . . . .
N7 N 0.77031(14) 2.37150(14) -0.05877(12) 0.0413(5) Uani 1 1 d . . . . .
C3 C 0.79638(12) 1.76174(12) 0.32885(12) 0.0205(3) Uani 1 1 d . . . . .
C9 C 0.76572(13) 1.73763(12) 0.48878(12) 0.0223(4) Uani 1 1 d . . . . .
C8 C 0.71844(13) 1.76437(13) 0.56940(12) 0.0242(4) Uani 1 1 d . . . . .
H8 H 0.660715 1.816453 0.577478 0.029 Uiso 1 1 calc R U . . .
C25 C 0.68632(13) 1.89252(12) 0.41794(11) 0.0224(4) Uani 1 1 d . . . . .
C1 C 0.84408(13) 1.79256(13) 0.17452(12) 0.0232(4) Uani 1 1 d . . . . .
C2 C 0.77661(13) 1.81052(13) 0.25499(12) 0.0228(4) Uani 1 1 d . . . . .
H2 H 0.715665 1.857904 0.257904 0.027 Uiso 1 1 calc R U . . .
C60 C 0.62303(13) 2.26132(13) 0.25215(12) 0.0250(4) Uani 1 1 d . . . . .
C4 C 0.88620(13) 1.68994(13) 0.32324(12) 0.0229(4) Uani 1 1 d . . . . .
C31 C 0.63582(13) 1.74396(13) 0.42159(11) 0.0230(4) Uani 1 1 d . . . . .
C13 C 0.72145(12) 1.78467(12) 0.41442(12) 0.0211(3) Uani 1 1 d . . . . .
C10 C 0.85250(13) 1.66202(13) 0.47710(12) 0.0235(4) Uani 1 1 d . . . . .
C6 C 0.93375(13) 1.72074(13) 0.17094(12) 0.0253(4) Uani 1 1 d . . . . .
H6 H 0.980326 1.707482 0.117503 0.030 Uiso 1 1 calc R U . . .
C26 C 0.59655(13) 1.94581(13) 0.40117(12) 0.0262(4) Uani 1 1 d . . . . .
C7 C 0.75267(13) 1.71706(14) 0.64108(13) 0.0268(4) Uani 1 1 d . . . . .
C32 C 0.54810(13) 1.80339(14) 0.40521(12) 0.0263(4) Uani 1 1 d . . . . .
C65 C 0.82742(13) 2.18672(13) 0.23521(12) 0.0251(4) Uani 1 1 d . . . . .
C66 C 0.77274(13) 2.13377(13) 0.21821(12) 0.0245(4) Uani 1 1 d . . . . .
C11 C 0.88277(14) 1.60938(14) 0.54824(13) 0.0283(4) Uani 1 1 d . . . . .
H11 H 0.938163 1.554972 0.540142 0.034 Uiso 1 1 calc R U . . .
C59 C 0.67227(14) 2.31959(14) 0.26880(13) 0.0277(4) Uani 1 1 d . . . . .
C5 C 0.95334(13) 1.67084(13) 0.24353(13) 0.0258(4) Uani 1 1 d . . . . .
H5 H 1.013444 1.622151 0.240455 0.031 Uiso 1 1 calc R U . . .
C67 C 0.81430(14) 2.03629(14) 0.21055(12) 0.0269(4) Uani 1 1 d . . . . .
H67 H 0.777909 2.000095 0.198520 0.032 Uiso 1 1 calc R U . . .
C38 C 0.87929(14) 2.38817(14) 0.28588(15) 0.0319(5) Uani 1 1 d . . . . .
C24 C 0.74731(15) 1.93916(14) 0.43239(12) 0.0287(4) Uani 1 1 d . . . . .
H24 H 0.808837 1.902717 0.442316 0.034 Uiso 1 1 calc R U . . .
C68 C 0.90806(15) 1.99190(14) 0.22032(13) 0.0292(4) Uani 1 1 d . . . . .
H68 H 0.935379 1.925500 0.215174 0.035 Uiso 1 1 calc R U . . .
C47 C 0.78504(13) 2.29428(13) 0.24130(13) 0.0266(4) Uani 1 1 d . . . . .
C36 C 0.79843(14) 2.28460(15) 0.38964(14) 0.0316(4) Uani 1 1 d . . . . .
H36 H 0.759085 2.241439 0.404050 0.038 Uiso 1 1 calc R U . . .
C44 C 0.87106(14) 2.41215(14) 0.13874(14) 0.0329(5) Uani 1 1 d . . . . .
C12 C 0.83439(14) 1.63469(14) 0.62859(13) 0.0296(4) Uani 1 1 d . . . . .
H12 H 0.855129 1.597491 0.676150 0.036 Uiso 1 1 calc R U . . .
C45 C 0.81491(14) 2.34753(14) 0.15387(13) 0.0299(4) Uani 1 1 d . . . . .
C30 C 0.64673(14) 1.64667(14) 0.44038(13) 0.0285(4) Uani 1 1 d . . . . .
H30 H 0.706980 1.606360 0.450281 0.034 Uiso 1 1 calc R U . . .
C46 C 0.78372(15) 2.33376(15) 0.08764(14) 0.0331(5) Uani 1 1 d . . . . .
H46 H 0.746878 2.288988 0.097099 0.040 Uiso 1 1 calc R U . . .
C63 C 0.96209(14) 2.04359(15) 0.23749(13) 0.0296(4) Uani 1 1 d . . . . .
H63 H 1.026334 2.013162 0.244370 0.035 Uiso 1 1 calc R U . . .
C61 C 0.51977(14) 2.28818(15) 0.27642(13) 0.0302(4) Uani 1 1 d . . . . .
H61 H 0.485207 2.247966 0.267909 0.036 Uiso 1 1 calc R U . . .
C64 C 0.92129(14) 2.14047(14) 0.24455(12) 0.0276(4) Uani 1 1 d . . . . .
H64 H 0.958524 2.176132 0.256082 0.033 Uiso 1 1 calc R U . . .
C33 C 0.47174(15) 1.76326(17) 0.41265(13) 0.0343(5) Uani 1 1 d . . . . .
H33 H 0.410643 1.803095 0.404194 0.041 Uiso 1 1 calc R U . . .
C35 C 0.83056(15) 2.30574(15) 0.45418(14) 0.0336(5) Uani 1 1 d . . . . .
C23 C 0.72093(18) 2.03734(15) 0.43274(13) 0.0370(5) Uani 1 1 d . . . . .
H23 H 0.763847 2.068018 0.442201 0.044 Uiso 1 1 calc R U . . .
C37 C 0.82125(13) 2.32333(14) 0.30731(14) 0.0292(4) Uani 1 1 d . . . . .
C62 C 0.46811(15) 2.37248(16) 0.31252(14) 0.0359(5) Uani 1 1 d . . . . .
H62 H 0.398187 2.389974 0.328212 0.043 Uiso 1 1 calc R U . . .
C56 C 0.62572(15) 2.12524(15) 0.18321(13) 0.0300(4) Uani 1 1 d . . . . .
H56A H 0.597453 2.084905 0.231769 0.045 Uiso 1 1 calc R U . . .
H56B H 0.672475 2.085231 0.138823 0.045 Uiso 1 1 calc R U . . .
H56C H 0.572982 2.169734 0.160190 0.045 Uiso 1 1 calc R U . . .
C43 C 0.89362(15) 2.46142(15) 0.05767(16) 0.0396(6) Uani 1 1 d . . . . .
H43 H 0.931147 2.505651 0.047913 0.048 Uiso 1 1 calc R U . . .
C27 C 0.56988(16) 2.04552(14) 0.40351(13) 0.0352(5) Uani 1 1 d . . . . .
H27 H 0.508371 2.082937 0.394148 0.042 Uiso 1 1 calc R U . . .
C28 C 0.63119(19) 2.08939(15) 0.41908(13) 0.0389(5) Uani 1 1 d . . . . .
H28 H 0.611421 2.156564 0.420446 0.047 Uiso 1 1 calc R U . . .
C14 C 0.88415(15) 1.84926(16) 0.01394(13) 0.0339(5) Uani 1 1 d . . . . .
C41 C 0.80422(15) 2.38308(15) 0.00721(14) 0.0361(5) Uani 1 1 d . . . . .
C40 C 0.88742(15) 2.37285(15) 0.43103(16) 0.0365(5) Uani 1 1 d . . . . .
H40 H 0.908789 2.390541 0.473143 0.044 Uiso 1 1 calc R U . . .
C58 C 0.61807(15) 2.40436(15) 0.30512(14) 0.0347(5) Uani 1 1 d . . . . .
H58 H 0.651723 2.444227 0.315659 0.042 Uiso 1 1 calc R U . . .
C39 C 0.91103(14) 2.41143(15) 0.34918(15) 0.0356(5) Uani 1 1 d . . . . .
H39 H 0.949858 2.455071 0.334557 0.043 Uiso 1 1 calc R U . . .
C34 C 0.48414(16) 1.66656(18) 0.43213(14) 0.0388(5) Uani 1 1 d . . . . .
H34 H 0.431528 1.640683 0.436704 0.047 Uiso 1 1 calc R U . . .
C57 C 0.51641(15) 2.43189(16) 0.32623(16) 0.0393(5) Uani 1 1 d . . . . .
H57 H 0.480369 2.490710 0.349772 0.047 Uiso 1 1 calc R U . . .
C29 C 0.57187(17) 1.60702(16) 0.44502(14) 0.0375(5) Uani 1 1 d . . . . .
H29 H 0.580852 1.540271 0.456829 0.045 Uiso 1 1 calc R U . . .
C42 C 0.86235(15) 2.44654(15) -0.00712(16) 0.0406(6) Uani 1 1 d . . . . .
H42 H 0.879714 2.478963 -0.062066 0.049 Uiso 1 1 calc R U . . .
C18 C 0.72768(18) 1.70866(19) 0.80352(15) 0.0458(6) Uani 1 1 d . . . . .
C16 C 0.97906(17) 1.87031(17) 0.01296(14) 0.0390(5) Uani 1 1 d . . . . .
H16A H 1.017562 1.817021 0.043699 0.058 Uiso 1 1 calc R U . . .
H16B H 0.962810 1.928598 0.040715 0.058 Uiso 1 1 calc R U . . .
H16C H 1.017661 1.878823 -0.046176 0.058 Uiso 1 1 calc R U . . .
C22 C 0.45191(15) 1.95838(18) 0.35256(16) 0.0436(6) Uani 1 1 d . . . . .
H22A H 0.395682 1.978011 0.401649 0.065 Uiso 1 1 calc R U . . .
H22B H 0.435522 1.921077 0.318421 0.065 Uiso 1 1 calc R U . . .
H22C H 0.467290 2.014955 0.317459 0.065 Uiso 1 1 calc R U . . .
C53 C 0.59801(18) 2.3791(2) 0.02955(16) 0.0496(6) Uani 1 1 d . . . . .
H53A H 0.614900 2.345381 0.081936 0.074 Uiso 1 1 calc R U . . .
H53B H 0.535809 2.370387 0.027657 0.074 Uiso 1 1 calc R U . . .
H53C H 0.591008 2.447052 0.028685 0.074 Uiso 1 1 calc R U . . .
C15 C 0.90290(18) 1.7548(2) -0.02069(16) 0.0472(6) Uani 1 1 d . . . . .
H15A H 0.942489 1.756201 -0.080136 0.071 Uiso 1 1 calc R U . . .
H15B H 0.839904 1.744212 -0.017808 0.071 Uiso 1 1 calc R U . . .
H15C H 0.938385 1.703017 0.013565 0.071 Uiso 1 1 calc R U . . .
C48 C 0.8310(2) 2.2761(2) 0.61278(16) 0.0513(7) Uani 1 1 d . . . . .
C52 C 0.6793(2) 2.3392(2) -0.04754(16) 0.0482(6) Uani 1 1 d . . . . .
C20 C 0.6589(2) 1.7729(2) 0.87204(16) 0.0573(8) Uani 1 1 d . . . . .
H20A H 0.671269 1.745256 0.927464 0.086 Uiso 1 1 calc R U . . .
H20B H 0.590501 1.778836 0.874277 0.086 Uiso 1 1 calc R U . . .
H20C H 0.670645 1.835928 0.858601 0.086 Uiso 1 1 calc R U . . .
C21 C 0.83421(19) 1.7042(3) 0.79911(19) 0.0675(10) Uani 1 1 d . . . . .
H21A H 0.842271 1.768673 0.787365 0.101 Uiso 1 1 calc R U . . .
H21B H 0.879751 1.665317 0.753435 0.101 Uiso 1 1 calc R U . . .
H21C H 0.848434 1.675648 0.853705 0.101 Uiso 1 1 calc R U . . .
C50 C 0.7892(2) 2.3817(2) 0.62912(18) 0.0566(7) Uani 1 1 d . . . . .
H50A H 0.801507 2.391052 0.681660 0.085 Uiso 1 1 calc R U . . .
H50B H 0.718092 2.401247 0.635050 0.085 Uiso 1 1 calc R U . . .
H50C H 0.821151 2.420066 0.581076 0.085 Uiso 1 1 calc R U . . .
C17 C 0.8289(2) 1.9294(2) -0.03912(16) 0.0618(8) Uani 1 1 d . . . . .
H17A H 0.815119 1.990063 -0.015865 0.093 Uiso 1 1 calc R U . . .
H17B H 0.766774 1.917780 -0.037436 0.093 Uiso 1 1 calc R U . . .
H17C H 0.869176 1.932029 -0.098268 0.093 Uiso 1 1 calc R U . . .
C49 C 0.9416(2) 2.2387(2) 0.6011(2) 0.0622(8) Uani 1 1 d . . . . .
H49A H 0.975293 2.275190 0.552418 0.093 Uiso 1 1 calc R U . . .
H49B H 0.963436 2.171367 0.590557 0.093 Uiso 1 1 calc R U . . .
H49C H 0.957423 2.245527 0.652819 0.093 Uiso 1 1 calc R U . . .
C19 C 0.7071(2) 1.6112(2) 0.82455(17) 0.0602(8) Uani 1 1 d . . . . .
H19A H 0.715409 1.584675 0.881411 0.090 Uiso 1 1 calc R U . . .
H19B H 0.753134 1.568202 0.782156 0.090 Uiso 1 1 calc R U . . .
H19C H 0.639430 1.618149 0.823548 0.090 Uiso 1 1 calc R U . . .
C54 C 0.6407(2) 2.3800(3) -0.12610(18) 0.0685(9) Uani 1 1 d . . . . .
H54A H 0.623612 2.449724 -0.130425 0.103 Uiso 1 1 calc R U . . .
H54B H 0.582042 2.359937 -0.120967 0.103 Uiso 1 1 calc R U . . .
H54C H 0.691642 2.356715 -0.177329 0.103 Uiso 1 1 calc R U . . .
C55 C 0.7095(3) 2.2307(2) -0.04120(19) 0.0673(9) Uani 1 1 d . . . . .
H55A H 0.762102 2.208485 -0.091886 0.101 Uiso 1 1 calc R U . . .
H55B H 0.652579 2.208364 -0.037570 0.101 Uiso 1 1 calc R U . . .
H55C H 0.733069 2.205414 0.009925 0.101 Uiso 1 1 calc R U . . .
C51 C 0.7811(3) 2.2174(3) 0.68870(19) 0.0868(13) Uani 1 1 d . . . . .
H51A H 0.794611 2.227000 0.740627 0.130 Uiso 1 1 calc R U . . .
H51B H 0.806818 2.149792 0.678821 0.130 Uiso 1 1 calc R U . . .
H51C H 0.709897 2.237706 0.695366 0.130 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O3 N3 1.281(2) . ?
O2 N2 1.2949(19) . ?
O1 N1 1.285(2) . ?
N2 C4 1.386(2) . ?
N2 C10 1.385(2) . ?
O5 N6 1.287(2) . ?
O4 N5 1.285(2) . ?
N8 C60 1.401(2) . ?
N8 C66 1.403(2) . ?
N8 C56 1.454(2) . ?
N3 C7 1.380(3) . ?
N3 C18 1.520(3) . ?
N1 C1 1.384(2) . ?
N1 C14 1.516(2) . ?
N4 C26 1.391(3) . ?
N4 C32 1.394(3) . ?
N4 C22 1.457(2) . ?
N6 C38 1.385(3) . ?
N6 C44 1.397(3) . ?
O6 N7 1.284(2) . ?
N5 C35 1.373(3) . ?
N5 C48 1.522(3) . ?
N7 C41 1.386(3) . ?
N7 C52 1.519(3) . ?
C3 C2 1.367(3) . ?
C3 C4 1.411(2) . ?
C3 C13 1.527(2) . ?
C9 C8 1.368(3) . ?
C9 C13 1.524(2) . ?
C9 C10 1.406(2) . ?
C8 H8 0.9500 . ?
C8 C7 1.413(3) . ?
C25 C13 1.527(2) . ?
C25 C26 1.400(3) . ?
C25 C24 1.390(3) . ?
C1 C2 1.412(3) . ?
C1 C6 1.413(3) . ?
C2 H2 0.9500 . ?
C60 C59 1.398(3) . ?
C60 C61 1.403(3) . ?
C4 C5 1.403(3) . ?
C31 C13 1.534(2) . ?
C31 C32 1.398(3) . ?
C31 C30 1.391(3) . ?
C10 C11 1.402(3) . ?
C6 H6 0.9500 . ?
C6 C5 1.353(3) . ?
C26 C27 1.412(3) . ?
C7 C12 1.421(3) . ?
C32 C33 1.401(3) . ?
C65 C66 1.402(3) . ?
C65 C47 1.532(3) . ?
C65 C64 1.388(3) . ?
C66 C67 1.397(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.360(3) . ?
C59 C47 1.533(2) . ?
C59 C58 1.391(3) . ?
C5 H5 0.9500 . ?
C67 H67 0.9500 . ?
C67 C68 1.385(3) . ?
C38 C37 1.415(3) . ?
C38 C39 1.400(3) . ?
C24 H24 0.9500 . ?
C24 C23 1.387(3) . ?
C68 H68 0.9500 . ?
C68 C63 1.382(3) . ?
C47 C45 1.527(3) . ?
C47 C37 1.525(3) . ?
C36 H36 0.9500 . ?
C36 C35 1.407(3) . ?
C36 C37 1.364(3) . ?
C44 C45 1.401(3) . ?
C44 C43 1.405(3) . ?
C12 H12 0.9500 . ?
C45 C46 1.377(3) . ?
C30 H30 0.9500 . ?
C30 C29 1.387(3) . ?
C46 H46 0.9500 . ?
C46 C41 1.394(3) . ?
C63 H63 0.9500 . ?
C63 C64 1.386(3) . ?
C61 H61 0.9500 . ?
C61 C62 1.378(3) . ?
C64 H64 0.9500 . ?
C33 H33 0.9500 . ?
C33 C34 1.380(3) . ?
C35 C40 1.429(3) . ?
C23 H23 0.9500 . ?
C23 C28 1.377(3) . ?
C62 H62 0.9500 . ?
C62 C57 1.380(3) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C43 H43 0.9500 . ?
C43 C42 1.362(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.373(3) . ?
C28 H28 0.9500 . ?
C14 C16 1.528(3) . ?
C14 C15 1.522(3) . ?
C14 C17 1.520(3) . ?
C41 C42 1.411(3) . ?
C40 H40 0.9500 . ?
C40 C39 1.357(3) . ?
C58 H58 0.9500 . ?
C58 C57 1.381(3) . ?
C39 H39 0.9500 . ?
C34 H34 0.9500 . ?
C34 C29 1.379(3) . ?
C57 H57 0.9500 . ?
C29 H29 0.9500 . ?
C42 H42 0.9500 . ?
C18 C20 1.519(3) . ?
C18 C21 1.539(4) . ?
C18 C19 1.531(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C53 C52 1.522(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C48 C50 1.535(4) . ?
C48 C49 1.520(4) . ?
C48 C51 1.527(4) . ?
C52 C54 1.527(4) . ?
C52 C55 1.525(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 N2 C4 118.92(16) . . ?
O2 N2 C10 119.06(15) . . ?
C10 N2 C4 121.81(15) . . ?
C60 N8 C66 118.82(16) . . ?
C60 N8 C56 119.98(16) . . ?
C66 N8 C56 118.94(16) . . ?
O3 N3 C7 117.89(16) . . ?
O3 N3 C18 116.54(16) . . ?
C7 N3 C18 125.55(16) . . ?
O1 N1 C1 117.93(15) . . ?
O1 N1 C14 116.36(15) . . ?
C1 N1 C14 125.70(16) . . ?
C26 N4 C32 120.69(15) . . ?
C26 N4 C22 118.84(18) . . ?
C32 N4 C22 119.62(18) . . ?
O5 N6 C38 119.66(19) . . ?
O5 N6 C44 118.83(18) . . ?
C38 N6 C44 121.50(16) . . ?
O4 N5 C35 118.15(17) . . ?
O4 N5 C48 115.92(18) . . ?
C35 N5 C48 125.84(17) . . ?
O6 N7 C41 118.7(2) . . ?
O6 N7 C52 116.3(2) . . ?
C41 N7 C52 125.07(18) . . ?
C2 C3 C4 118.31(16) . . ?
C2 C3 C13 119.92(15) . . ?
C4 C3 C13 121.76(16) . . ?
C8 C9 C13 120.46(16) . . ?
C8 C9 C10 118.54(17) . . ?
C10 C9 C13 120.88(16) . . ?
C9 C8 H8 118.9 . . ?
C9 C8 C7 122.14(17) . . ?
C7 C8 H8 118.9 . . ?
C26 C25 C13 120.96(16) . . ?
C24 C25 C13 119.44(16) . . ?
C24 C25 C26 119.46(17) . . ?
N1 C1 C2 117.22(16) . . ?
N1 C1 C6 124.31(17) . . ?
C2 C1 C6 118.46(17) . . ?
C3 C2 C1 121.94(17) . . ?
C3 C2 H2 119.0 . . ?
C1 C2 H2 119.0 . . ?
N8 C60 C61 121.14(17) . . ?
C59 C60 N8 120.15(16) . . ?
C59 C60 C61 118.71(18) . . ?
N2 C4 C3 120.55(16) . . ?
N2 C4 C5 119.23(16) . . ?
C5 C4 C3 120.21(17) . . ?
C32 C31 C13 120.42(16) . . ?
C30 C31 C13 120.07(16) . . ?
C30 C31 C32 119.44(17) . . ?
C3 C13 C25 108.96(14) . . ?
C3 C13 C31 107.91(14) . . ?
C9 C13 C3 111.34(14) . . ?
C9 C13 C25 109.79(15) . . ?
C9 C13 C31 107.59(14) . . ?
C25 C13 C31 111.25(14) . . ?
N2 C10 C9 121.34(17) . . ?
N2 C10 C11 118.84(16) . . ?
C11 C10 C9 119.83(17) . . ?
C1 C6 H6 120.0 . . ?
C5 C6 C1 120.09(17) . . ?
C5 C6 H6 120.0 . . ?
N4 C26 C25 120.10(17) . . ?
N4 C26 C27 122.03(18) . . ?
C25 C26 C27 117.88(19) . . ?
N3 C7 C8 118.36(17) . . ?
N3 C7 C12 123.68(17) . . ?
C8 C7 C12 117.95(18) . . ?
N4 C32 C31 120.54(17) . . ?
N4 C32 C33 120.94(18) . . ?
C31 C32 C33 118.52(19) . . ?
C66 C65 C47 120.45(17) . . ?
C64 C65 C66 118.94(17) . . ?
C64 C65 C47 120.60(17) . . ?
C65 C66 N8 119.92(17) . . ?
C67 C66 N8 120.82(17) . . ?
C67 C66 C65 119.24(17) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 C10 121.28(18) . . ?
C12 C11 H11 119.4 . . ?
C60 C59 C47 120.44(17) . . ?
C58 C59 C60 119.43(17) . . ?
C58 C59 C47 119.97(17) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 120.96(17) . . ?
C6 C5 H5 119.5 . . ?
C66 C67 H67 119.7 . . ?
C68 C67 C66 120.63(18) . . ?
C68 C67 H67 119.7 . . ?
N6 C38 C37 121.0(2) . . ?
N6 C38 C39 119.38(18) . . ?
C39 C38 C37 119.6(2) . . ?
C25 C24 H24 119.0 . . ?
C23 C24 C25 121.9(2) . . ?
C23 C24 H24 119.0 . . ?
C67 C68 H68 119.8 . . ?
C63 C68 C67 120.40(18) . . ?
C63 C68 H68 119.8 . . ?
C65 C47 C59 109.58(15) . . ?
C45 C47 C65 109.94(15) . . ?
C45 C47 C59 107.42(16) . . ?
C37 C47 C65 109.22(16) . . ?
C37 C47 C59 109.28(16) . . ?
C37 C47 C45 111.38(16) . . ?
C35 C36 H36 118.5 . . ?
C37 C36 H36 118.5 . . ?
C37 C36 C35 122.91(18) . . ?
N6 C44 C45 121.14(19) . . ?
N6 C44 C43 118.91(19) . . ?
C45 C44 C43 119.9(2) . . ?
C7 C12 H12 120.2 . . ?
C11 C12 C7 119.68(18) . . ?
C11 C12 H12 120.2 . . ?
C44 C45 C47 122.5(2) . . ?
C46 C45 C47 119.18(17) . . ?
C46 C45 C44 118.35(19) . . ?
C31 C30 H30 119.2 . . ?
C29 C30 C31 121.66(19) . . ?
C29 C30 H30 119.2 . . ?
C45 C46 H46 118.8 . . ?
C45 C46 C41 122.4(2) . . ?
C41 C46 H46 118.8 . . ?
C68 C63 H63 120.5 . . ?
C68 C63 C64 119.10(18) . . ?
C64 C63 H63 120.5 . . ?
C60 C61 H61 119.8 . . ?
C62 C61 C60 120.45(19) . . ?
C62 C61 H61 119.8 . . ?
C65 C64 H64 119.2 . . ?
C63 C64 C65 121.69(18) . . ?
C63 C64 H64 119.2 . . ?
C32 C33 H33 119.6 . . ?
C34 C33 C32 120.8(2) . . ?
C34 C33 H33 119.6 . . ?
N5 C35 C36 118.16(18) . . ?
N5 C35 C40 124.6(2) . . ?
C36 C35 C40 117.2(2) . . ?
C24 C23 H23 120.7 . . ?
C28 C23 C24 118.6(2) . . ?
C28 C23 H23 120.7 . . ?
C38 C37 C47 122.28(19) . . ?
C36 C37 C38 118.59(19) . . ?
C36 C37 C47 119.12(17) . . ?
C61 C62 H62 119.5 . . ?
C61 C62 C57 121.00(19) . . ?
C57 C62 H62 119.5 . . ?
N8 C56 H56A 109.5 . . ?
N8 C56 H56B 109.5 . . ?
N8 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C44 C43 H43 119.6 . . ?
C42 C43 C44 120.8(2) . . ?
C42 C43 H43 119.6 . . ?
C26 C27 H27 119.4 . . ?
C28 C27 C26 121.2(2) . . ?
C28 C27 H27 119.4 . . ?
C23 C28 H28 119.5 . . ?
C27 C28 C23 120.90(19) . . ?
C27 C28 H28 119.5 . . ?
N1 C14 C16 110.21(17) . . ?
N1 C14 C15 108.63(18) . . ?
N1 C14 C17 107.02(17) . . ?
C15 C14 C16 112.73(18) . . ?
C17 C14 C16 108.7(2) . . ?
C17 C14 C15 109.4(2) . . ?
N7 C41 C46 122.5(2) . . ?
N7 C41 C42 119.2(2) . . ?
C46 C41 C42 118.3(2) . . ?
C35 C40 H40 119.8 . . ?
C39 C40 C35 120.3(2) . . ?
C39 C40 H40 119.8 . . ?
C59 C58 H58 119.3 . . ?
C57 C58 C59 121.49(19) . . ?
C57 C58 H58 119.3 . . ?
C38 C39 H39 119.4 . . ?
C40 C39 C38 121.29(18) . . ?
C40 C39 H39 119.4 . . ?
C33 C34 H34 119.6 . . ?
C29 C34 C33 120.88(19) . . ?
C29 C34 H34 119.6 . . ?
C62 C57 C58 118.8(2) . . ?
C62 C57 H57 120.6 . . ?
C58 C57 H57 120.6 . . ?
C30 C29 H29 120.7 . . ?
C34 C29 C30 118.6(2) . . ?
C34 C29 H29 120.7 . . ?
C43 C42 C41 120.1(2) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
N3 C18 C21 109.5(2) . . ?
N3 C18 C19 109.2(2) . . ?
C20 C18 N3 107.71(18) . . ?
C20 C18 C21 108.1(2) . . ?
C20 C18 C19 108.8(2) . . ?
C19 C18 C21 113.3(2) . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N4 C22 H22A 109.5 . . ?
N4 C22 H22B 109.5 . . ?
N4 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N5 C48 C50 109.9(2) . . ?
N5 C48 C51 107.42(19) . . ?
C49 C48 N5 108.9(2) . . ?
C49 C48 C50 113.7(2) . . ?
C49 C48 C51 108.0(3) . . ?
C51 C48 C50 108.7(3) . . ?
N7 C52 C53 111.1(2) . . ?
N7 C52 C54 107.5(2) . . ?
N7 C52 C55 108.1(2) . . ?
C53 C52 C54 107.1(2) . . ?
C53 C52 C55 112.5(2) . . ?
C55 C52 C54 110.3(3) . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 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
O3 N3 C7 C8 -2.7(3) . . . . ?
O3 N3 C7 C12 176.98(18) . . . . ?
O3 N3 C18 C20 -1.9(3) . . . . ?
O3 N3 C18 C21 -119.3(2) . . . . ?
O3 N3 C18 C19 116.1(2) . . . . ?
O2 N2 C4 C3 178.22(15) . . . . ?
O2 N2 C4 C5 -2.8(2) . . . . ?
O2 N2 C10 C9 176.51(16) . . . . ?
O2 N2 C10 C11 -2.9(3) . . . . ?
O1 N1 C1 C2 -7.4(2) . . . . ?
O1 N1 C1 C6 173.27(17) . . . . ?
O1 N1 C14 C16 124.48(19) . . . . ?
O1 N1 C14 C15 -111.56(19) . . . . ?
O1 N1 C14 C17 6.5(3) . . . . ?
N2 C4 C5 C6 -178.67(17) . . . . ?
N2 C10 C11 C12 173.87(18) . . . . ?
O5 N6 C38 C37 -176.32(17) . . . . ?
O5 N6 C38 C39 3.2(3) . . . . ?
O5 N6 C44 C45 175.06(17) . . . . ?
O5 N6 C44 C43 -4.6(3) . . . . ?
O4 N5 C35 C36 6.5(3) . . . . ?
O4 N5 C35 C40 -172.2(2) . . . . ?
O4 N5 C48 C50 -127.7(2) . . . . ?
O4 N5 C48 C49 107.1(2) . . . . ?
O4 N5 C48 C51 -9.6(3) . . . . ?
N8 C60 C59 C47 0.9(3) . . . . ?
N8 C60 C59 C58 176.36(19) . . . . ?
N8 C60 C61 C62 -176.50(19) . . . . ?
N8 C66 C67 C68 -177.88(17) . . . . ?
N3 C7 C12 C11 -173.36(19) . . . . ?
N1 C1 C2 C3 -178.32(16) . . . . ?
N1 C1 C6 C5 179.47(17) . . . . ?
N4 C26 C27 C28 -177.66(18) . . . . ?
N4 C32 C33 C34 177.64(19) . . . . ?
N6 C38 C37 C47 0.1(3) . . . . ?
N6 C38 C37 C36 179.05(18) . . . . ?
N6 C38 C39 C40 -179.41(19) . . . . ?
N6 C44 C45 C47 2.4(3) . . . . ?
N6 C44 C45 C46 -179.29(18) . . . . ?
N6 C44 C43 C42 179.06(19) . . . . ?
O6 N7 C41 C46 -155.1(2) . . . . ?
O6 N7 C41 C42 24.4(3) . . . . ?
O6 N7 C52 C53 -143.2(2) . . . . ?
O6 N7 C52 C54 -26.3(3) . . . . ?
O6 N7 C52 C55 92.9(2) . . . . ?
N5 C35 C40 C39 176.8(2) . . . . ?
N7 C41 C42 C43 177.76(19) . . . . ?
C3 C4 C5 C6 0.3(3) . . . . ?
C9 C8 C7 N3 174.76(17) . . . . ?
C9 C8 C7 C12 -5.0(3) . . . . ?
C9 C10 C11 C12 -5.5(3) . . . . ?
C8 C9 C13 C3 166.52(16) . . . . ?
C8 C9 C13 C25 45.8(2) . . . . ?
C8 C9 C13 C31 -75.4(2) . . . . ?
C8 C9 C10 N2 -172.51(16) . . . . ?
C8 C9 C10 C11 6.9(3) . . . . ?
C8 C7 C12 C11 6.4(3) . . . . ?
C25 C26 C27 C28 2.0(3) . . . . ?
C25 C24 C23 C28 0.6(3) . . . . ?
C1 N1 C14 C16 -54.5(3) . . . . ?
C1 N1 C14 C15 69.5(2) . . . . ?
C1 N1 C14 C17 -172.5(2) . . . . ?
C1 C6 C5 C4 -0.8(3) . . . . ?
C2 C3 C4 N2 179.82(16) . . . . ?
C2 C3 C4 C5 0.9(3) . . . . ?
C2 C3 C13 C9 -168.38(15) . . . . ?
C2 C3 C13 C25 -47.1(2) . . . . ?
C2 C3 C13 C31 73.8(2) . . . . ?
C2 C1 C6 C5 0.1(3) . . . . ?
C60 N8 C66 C65 -24.6(3) . . . . ?
C60 N8 C66 C67 153.85(18) . . . . ?
C60 C59 C47 C65 -25.5(3) . . . . ?
C60 C59 C47 C45 93.9(2) . . . . ?
C60 C59 C47 C37 -145.09(18) . . . . ?
C60 C59 C58 C57 0.8(3) . . . . ?
C60 C61 C62 C57 -0.5(3) . . . . ?
C4 N2 C10 C9 1.8(3) . . . . ?
C4 N2 C10 C11 -177.54(17) . . . . ?
C4 C3 C2 C1 -1.5(3) . . . . ?
C4 C3 C13 C9 12.5(2) . . . . ?
C4 C3 C13 C25 133.70(17) . . . . ?
C4 C3 C13 C31 -105.39(18) . . . . ?
C31 C32 C33 C34 -2.7(3) . . . . ?
C31 C30 C29 C34 -1.2(3) . . . . ?
C13 C3 C2 C1 179.27(16) . . . . ?
C13 C3 C4 N2 -1.0(3) . . . . ?
C13 C3 C4 C5 -179.97(16) . . . . ?
C13 C9 C8 C7 174.51(16) . . . . ?
C13 C9 C10 N2 11.4(3) . . . . ?
C13 C9 C10 C11 -169.22(16) . . . . ?
C13 C25 C26 N4 1.2(3) . . . . ?
C13 C25 C26 C27 -178.47(16) . . . . ?
C13 C25 C24 C23 177.31(18) . . . . ?
C13 C31 C32 N4 -0.3(3) . . . . ?
C13 C31 C32 C33 -179.89(17) . . . . ?
C13 C31 C30 C29 -178.18(18) . . . . ?
C10 N2 C4 C3 -7.1(3) . . . . ?
C10 N2 C4 C5 171.87(16) . . . . ?
C10 C9 C8 C7 -1.6(3) . . . . ?
C10 C9 C13 C3 -17.5(2) . . . . ?
C10 C9 C13 C25 -138.22(17) . . . . ?
C10 C9 C13 C31 100.57(19) . . . . ?
C10 C11 C12 C7 -1.2(3) . . . . ?
C6 C1 C2 C3 1.1(3) . . . . ?
C26 N4 C32 C31 -20.5(3) . . . . ?
C26 N4 C32 C33 159.13(18) . . . . ?
C26 C25 C13 C3 99.60(19) . . . . ?
C26 C25 C13 C9 -138.22(17) . . . . ?
C26 C25 C13 C31 -19.2(2) . . . . ?
C26 C25 C24 C23 1.6(3) . . . . ?
C26 C27 C28 C23 0.1(3) . . . . ?
C7 N3 C18 C20 179.5(2) . . . . ?
C7 N3 C18 C21 62.1(3) . . . . ?
C7 N3 C18 C19 -62.5(3) . . . . ?
C32 N4 C26 C25 20.0(3) . . . . ?
C32 N4 C26 C27 -160.37(18) . . . . ?
C32 C31 C13 C3 -100.74(19) . . . . ?
C32 C31 C13 C9 139.02(17) . . . . ?
C32 C31 C13 C25 18.7(2) . . . . ?
C32 C31 C30 C29 -1.3(3) . . . . ?
C32 C33 C34 C29 0.2(3) . . . . ?
C65 C66 C67 C68 0.6(3) . . . . ?
C65 C47 C45 C44 -119.44(19) . . . . ?
C65 C47 C45 C46 62.2(2) . . . . ?
C65 C47 C37 C38 118.65(19) . . . . ?
C65 C47 C37 C36 -60.3(2) . . . . ?
C66 N8 C60 C59 25.9(3) . . . . ?
C66 N8 C60 C61 -154.79(18) . . . . ?
C66 C65 C47 C59 26.7(2) . . . . ?
C66 C65 C47 C45 -91.2(2) . . . . ?
C66 C65 C47 C37 146.35(17) . . . . ?
C66 C65 C64 C63 0.0(3) . . . . ?
C66 C67 C68 C63 -0.3(3) . . . . ?
C59 C60 C61 C62 2.8(3) . . . . ?
C59 C47 C45 C44 121.39(19) . . . . ?
C59 C47 C45 C46 -56.9(2) . . . . ?
C59 C47 C37 C38 -121.49(19) . . . . ?
C59 C47 C37 C36 59.5(2) . . . . ?
C59 C58 C57 C62 1.5(4) . . . . ?
C67 C68 C63 C64 -0.2(3) . . . . ?
C38 N6 C44 C45 -5.7(3) . . . . ?
C38 N6 C44 C43 174.59(18) . . . . ?
C24 C25 C13 C3 -76.1(2) . . . . ?
C24 C25 C13 C9 46.1(2) . . . . ?
C24 C25 C13 C31 165.08(16) . . . . ?
C24 C25 C26 N4 176.87(17) . . . . ?
C24 C25 C26 C27 -2.8(3) . . . . ?
C24 C23 C28 C27 -1.4(3) . . . . ?
C68 C63 C64 C65 0.3(3) . . . . ?
C47 C65 C66 N8 -3.4(3) . . . . ?
C47 C65 C66 C67 178.15(17) . . . . ?
C47 C65 C64 C63 -178.59(18) . . . . ?
C47 C59 C58 C57 176.3(2) . . . . ?
C47 C45 C46 C41 176.99(18) . . . . ?
C36 C35 C40 C39 -1.9(3) . . . . ?
C44 N6 C38 C37 4.4(3) . . . . ?
C44 N6 C38 C39 -176.01(18) . . . . ?
C44 C45 C46 C41 -1.4(3) . . . . ?
C44 C43 C42 C41 1.8(3) . . . . ?
C45 C47 C37 C38 -3.0(3) . . . . ?
C45 C47 C37 C36 178.07(17) . . . . ?
C45 C44 C43 C42 -0.6(3) . . . . ?
C45 C46 C41 N7 -177.95(19) . . . . ?
C45 C46 C41 C42 2.5(3) . . . . ?
C30 C31 C13 C3 76.1(2) . . . . ?
C30 C31 C13 C9 -44.2(2) . . . . ?
C30 C31 C13 C25 -164.44(17) . . . . ?
C30 C31 C32 N4 -177.13(17) . . . . ?
C30 C31 C32 C33 3.3(3) . . . . ?
C46 C41 C42 C43 -2.7(3) . . . . ?
C61 C60 C59 C47 -178.43(18) . . . . ?
C61 C60 C59 C58 -3.0(3) . . . . ?
C61 C62 C57 C58 -1.7(4) . . . . ?
C64 C65 C66 N8 178.02(17) . . . . ?
C64 C65 C66 C67 -0.4(3) . . . . ?
C64 C65 C47 C59 -154.75(18) . . . . ?
C64 C65 C47 C45 87.4(2) . . . . ?
C64 C65 C47 C37 -35.1(2) . . . . ?
C33 C34 C29 C30 1.8(3) . . . . ?
C35 N5 C48 C50 55.8(3) . . . . ?
C35 N5 C48 C49 -69.4(3) . . . . ?
C35 N5 C48 C51 173.9(3) . . . . ?
C35 C36 C37 C38 -0.4(3) . . . . ?
C35 C36 C37 C47 178.56(18) . . . . ?
C35 C40 C39 C38 1.1(3) . . . . ?
C37 C38 C39 C40 0.1(3) . . . . ?
C37 C47 C45 C44 1.8(2) . . . . ?
C37 C47 C45 C46 -176.56(17) . . . . ?
C37 C36 C35 N5 -177.19(19) . . . . ?
C37 C36 C35 C40 1.6(3) . . . . ?
C56 N8 C60 C59 -171.37(18) . . . . ?
C56 N8 C60 C61 7.9(3) . . . . ?
C56 N8 C66 C65 172.49(17) . . . . ?
C56 N8 C66 C67 -9.1(3) . . . . ?
C43 C44 C45 C47 -177.92(17) . . . . ?
C43 C44 C45 C46 0.4(3) . . . . ?
C14 N1 C1 C2 171.55(17) . . . . ?
C14 N1 C1 C6 -7.8(3) . . . . ?
C41 N7 C52 C53 36.3(3) . . . . ?
C41 N7 C52 C54 153.2(2) . . . . ?
C41 N7 C52 C55 -87.7(3) . . . . ?
C58 C59 C47 C65 159.10(19) . . . . ?
C58 C59 C47 C45 -81.5(2) . . . . ?
C58 C59 C47 C37 39.5(3) . . . . ?
C39 C38 C37 C47 -179.45(18) . . . . ?
C39 C38 C37 C36 -0.5(3) . . . . ?
C18 N3 C7 C8 175.9(2) . . . . ?
C18 N3 C7 C12 -4.4(3) . . . . ?
C22 N4 C26 C25 -170.65(18) . . . . ?
C22 N4 C26 C27 9.0(3) . . . . ?
C22 N4 C32 C31 170.23(18) . . . . ?
C22 N4 C32 C33 -10.2(3) . . . . ?
C48 N5 C35 C36 -177.1(2) . . . . ?
C48 N5 C35 C40 4.2(4) . . . . ?
C52 N7 C41 C46 25.4(3) . . . . ?
C52 N7 C41 C42 -155.0(2) . . . . ?

_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 -0.007 0.000 0.507 672.4 145.3 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.413
_oxdiff_exptl_absorpt_empirical_full_min 0.581
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane and n-hexane'
_exptl_crystal_preparation       'Magnetic properties'
