# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_dkk2_sq
_database_code_depnum_ccdc_archive 'CCDC 2347370'
loop_
_audit_author_name
_audit_author_address
'Yanxiang Cheng'
;Changchun Institute of Applied Chemistry
China
;
_audit_update_record             
;
2024-04-11 deposited with the CCDC.	2024-07-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C88 H80 N8'
_chemical_formula_sum            'C88 H80 N8'
_chemical_formula_weight         1249.61

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.6659(6)
_cell_length_b                   14.0509(7)
_cell_length_c                   25.0292(13)
_cell_angle_alpha                91.910(2)
_cell_angle_beta                 103.053(2)
_cell_angle_gamma                105.684(2)
_cell_volume                     3828.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    187(2)
_cell_measurement_reflns_used    9872
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      29.10

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.084
_exptl_crystal_F_000             1328
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.064
_shelx_estimated_absorpt_T_min   0.984
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.910
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      187(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            128589
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.144
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             15034
_reflns_number_gt                11806
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'SMART (Bruker, 2007)'
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0473P)²+1.5235P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15034
_refine_ls_number_parameters     877
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0453
_refine_ls_wR_factor_ref         0.1181
_refine_ls_wR_factor_gt          0.1073
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 1.00416(10) 0.35411(8) 0.27062(5) 0.0245(2) Uani 1 1 d . . . . .
N2 N 0.79758(11) 0.02061(9) 0.48520(5) 0.0314(3) Uani 1 1 d . . . . .
N3 N 0.76321(12) -0.15388(9) 0.48496(5) 0.0325(3) Uani 1 1 d . . . . .
N4 N 0.89191(11) -0.06285(9) 0.43161(5) 0.0316(3) Uani 1 1 d . . . . .
N5 N 0.66725(11) -0.02512(9) 0.25099(6) 0.0355(3) Uani 1 1 d . . . . .
N6 N 0.45720(11) 0.04157(9) 0.08454(5) 0.0296(3) Uani 1 1 d . . . . .
N7 N 0.37689(11) -0.12417(8) 0.04208(5) 0.0300(3) Uani 1 1 d . . . . .
N8 N 0.58943(11) -0.04145(8) 0.05612(5) 0.0296(3) Uani 1 1 d . . . . .
C1 C 1.07771(12) 0.41229(10) 0.31905(6) 0.0240(3) Uani 1 1 d . . . . .
C2 C 1.09311(13) 0.39267(10) 0.37464(6) 0.0264(3) Uani 1 1 d . . . . .
C3 C 1.17328(13) 0.46824(10) 0.41342(6) 0.0287(3) Uani 1 1 d . . . . .
H3 H 1.1820 0.4578 0.4513 0.034 Uiso 1 1 calc R U . . .
C4 C 1.24270(13) 0.55957(10) 0.40036(6) 0.0277(3) Uani 1 1 d . . . . .
C5 C 1.22906(13) 0.57457(10) 0.34524(6) 0.0273(3) Uani 1 1 d . . . . .
H5 H 1.2755 0.6346 0.3349 0.033 Uiso 1 1 calc R U . . .
C6 C 1.14740(12) 0.50200(10) 0.30464(6) 0.0245(3) Uani 1 1 d . . . . .
C7 C 1.11968(12) 0.49594(10) 0.24541(6) 0.0253(3) Uani 1 1 d . . . . .
C8 C 1.17083(13) 0.55800(10) 0.20911(6) 0.0292(3) Uani 1 1 d . . . . .
H8 H 1.2316 0.6192 0.2230 0.035 Uiso 1 1 calc R U . . .
C9 C 1.13266(14) 0.52992(10) 0.15297(6) 0.0307(3) Uani 1 1 d . . . . .
C10 C 1.03761(14) 0.44144(10) 0.13432(6) 0.0300(3) Uani 1 1 d . . . . .
H10 H 1.0098 0.4233 0.0957 0.036 Uiso 1 1 calc R U . . .
C11 C 0.98145(13) 0.37864(10) 0.16863(6) 0.0262(3) Uani 1 1 d . . . . .
C12 C 1.02937(12) 0.40535(10) 0.22568(6) 0.0242(3) Uani 1 1 d . . . . .
C13 C 1.33439(14) 0.63493(11) 0.44676(6) 0.0341(3) Uani 1 1 d . U . . .
C14 C 1.26725(19) 0.66505(15) 0.48763(8) 0.0571(5) Uani 1 1 d . U . . .
H14A H 1.2080 0.6982 0.4688 0.086 Uiso 1 1 calc R U . . .
H14B H 1.3269 0.7105 0.5181 0.086 Uiso 1 1 calc R U . . .
H14C H 1.2239 0.6056 0.5022 0.086 Uiso 1 1 calc R U . . .
C15 C 1.42960(16) 0.58672(13) 0.47693(8) 0.0479(4) Uani 1 1 d . U . . .
H15A H 1.3884 0.5275 0.4923 0.072 Uiso 1 1 calc R U . . .
H15B H 1.4884 0.6340 0.5068 0.072 Uiso 1 1 calc R U . . .
H15C H 1.4732 0.5677 0.4511 0.072 Uiso 1 1 calc R U . . .
C16 C 1.4004(2) 0.72863(13) 0.42500(8) 0.0606(6) Uani 1 1 d . U . . .
H16A H 1.4461 0.7113 0.3996 0.091 Uiso 1 1 calc R U . . .
H16B H 1.4575 0.7746 0.4559 0.091 Uiso 1 1 calc R U . . .
H16C H 1.3401 0.7603 0.4055 0.091 Uiso 1 1 calc R U . . .
C17 C 1.19244(16) 0.58892(12) 0.11091(7) 0.0403(4) Uani 1 1 d . U . . .
C18 C 1.2869(2) 0.68599(14) 0.13716(8) 0.0619(6) Uani 1 1 d . . . . .
H18A H 1.3529 0.6720 0.1648 0.093 Uiso 1 1 calc R U . . .
H18B H 1.2475 0.7271 0.1549 0.093 Uiso 1 1 calc R U . . .
H18C H 1.3212 0.7215 0.1087 0.093 Uiso 1 1 calc R U . . .
C19 C 1.2549(2) 0.52367(16) 0.08443(10) 0.0734(7) Uani 1 1 d . . . . .
H19A H 1.2949 0.5600 0.0577 0.110 Uiso 1 1 calc R U . . .
H19B H 1.1932 0.4627 0.0656 0.110 Uiso 1 1 calc R U . . .
H19C H 1.3164 0.5065 0.1131 0.110 Uiso 1 1 calc R U . . .
C20 C 1.0941(2) 0.61246(14) 0.06590(8) 0.0572(5) Uani 1 1 d . U . . .
H20A H 1.0539 0.6545 0.0824 0.086 Uiso 1 1 calc R U . . .
H20B H 1.0329 0.5504 0.0482 0.086 Uiso 1 1 calc R U . . .
H20C H 1.1324 0.6475 0.0384 0.086 Uiso 1 1 calc R U . . .
C21 C 1.03460(13) 0.29581(10) 0.39377(6) 0.0271(3) Uani 1 1 d . . . . .
C22 C 0.95666(14) 0.29097(11) 0.42908(6) 0.0325(3) Uani 1 1 d . . . . .
H22 H 0.9406 0.3498 0.4411 0.039 Uiso 1 1 calc R U . . .
C23 C 0.90248(14) 0.20136(11) 0.44682(6) 0.0327(3) Uani 1 1 d . . . . .
H23 H 0.8489 0.1992 0.4705 0.039 Uiso 1 1 calc R U . . .
C24 C 0.92578(13) 0.11458(10) 0.43029(6) 0.0283(3) Uani 1 1 d . . . . .
C25 C 1.00546(13) 0.11915(11) 0.39583(6) 0.0297(3) Uani 1 1 d . . . . .
H25 H 1.0230 0.0605 0.3845 0.036 Uiso 1 1 calc R U . . .
C26 C 1.05903(13) 0.20878(10) 0.37807(6) 0.0288(3) Uani 1 1 d . . . . .
H26 H 1.1134 0.2110 0.3547 0.035 Uiso 1 1 calc R U . . .
C27 C 0.86847(13) 0.01879(11) 0.44989(6) 0.0289(3) Uani 1 1 d . . . . .
C28 C 0.74780(13) -0.06765(11) 0.50148(6) 0.0299(3) Uani 1 1 d . . . . .
C29 C 0.66921(14) -0.07016(11) 0.54082(6) 0.0325(3) Uani 1 1 d . . . . .
C30 C 0.62610(15) 0.01033(12) 0.55009(7) 0.0388(4) Uani 1 1 d . . . . .
H30 H 0.6492 0.0684 0.5321 0.047 Uiso 1 1 calc R U . . .
C31 C 0.54978(16) 0.00641(13) 0.58542(7) 0.0446(4) Uani 1 1 d . . . . .
H31 H 0.5188 0.0610 0.5908 0.054 Uiso 1 1 calc R U . . .
C32 C 0.51852(17) -0.07633(13) 0.61277(7) 0.0485(5) Uani 1 1 d . . . . .
H32 H 0.4669 -0.0784 0.6374 0.058 Uiso 1 1 calc R U . . .
C33 C 0.56192(18) -0.15632(13) 0.60449(7) 0.0501(5) Uani 1 1 d . . . . .
H33 H 0.5404 -0.2133 0.6236 0.060 Uiso 1 1 calc R U . . .
C34 C 0.63687(16) -0.15397(12) 0.56839(7) 0.0396(4) Uani 1 1 d . . . . .
H34 H 0.6660 -0.2094 0.5625 0.048 Uiso 1 1 calc R U . . .
C35 C 0.83736(13) -0.14725(11) 0.45059(6) 0.0307(3) Uani 1 1 d . . . . .
C36 C 0.86144(15) -0.23989(11) 0.43242(6) 0.0342(3) Uani 1 1 d . . . . .
C37 C 0.78944(18) -0.33166(12) 0.44082(8) 0.0492(4) Uani 1 1 d . . . . .
H37 H 0.7235 -0.3354 0.4578 0.059 Uiso 1 1 calc R U . . .
C38 C 0.8138(2) -0.41773(14) 0.42445(9) 0.0609(6) Uani 1 1 d . . . . .
H38 H 0.7643 -0.4804 0.4303 0.073 Uiso 1 1 calc R U . . .
C39 C 0.9093(2) -0.41324(14) 0.39980(8) 0.0539(5) Uani 1 1 d . . . . .
H39 H 0.9254 -0.4726 0.3886 0.065 Uiso 1 1 calc R U . . .
C40 C 0.98095(18) -0.32264(13) 0.39159(7) 0.0468(4) Uani 1 1 d . . . . .
H40 H 1.0470 -0.3194 0.3747 0.056 Uiso 1 1 calc R U . . .
C41 C 0.95775(15) -0.23594(12) 0.40771(7) 0.0384(4) Uani 1 1 d . . . . .
H41 H 1.0078 -0.1735 0.4019 0.046 Uiso 1 1 calc R U . . .
C42 C 0.92053(12) 0.25685(9) 0.26715(6) 0.0239(3) Uani 1 1 d . . . . .
C43 C 0.81891(13) 0.24373(10) 0.28902(6) 0.0263(3) Uani 1 1 d . . . . .
H43 H 0.8057 0.2992 0.3069 0.032 Uiso 1 1 calc R U . . .
C44 C 0.73674(13) 0.15077(10) 0.28510(6) 0.0287(3) Uani 1 1 d . . . . .
H44 H 0.6692 0.1423 0.3015 0.034 Uiso 1 1 calc R U . . .
C45 C 0.75207(13) 0.06865(10) 0.25709(6) 0.0272(3) Uani 1 1 d . . . . .
C46 C 0.85560(13) 0.08287(10) 0.23585(6) 0.0279(3) Uani 1 1 d . . . . .
H46 H 0.8685 0.0281 0.2172 0.034 Uiso 1 1 calc R U . . .
C47 C 0.93978(13) 0.17572(10) 0.24162(6) 0.0257(3) Uani 1 1 d . . . . .
H47 H 1.0111 0.1837 0.2280 0.031 Uiso 1 1 calc R U . . .
C48 C 0.54321(13) -0.03957(10) 0.25391(6) 0.0298(3) Uani 1 1 d . . . . .
C49 C 0.48777(14) -0.11780(11) 0.28025(7) 0.0352(3) Uani 1 1 d . . . . .
H49 H 0.5332 -0.1605 0.2969 0.042 Uiso 1 1 calc R U . . .
C50 C 0.36642(14) -0.13427(11) 0.28248(7) 0.0354(3) Uani 1 1 d . . . . .
H50 H 0.3301 -0.1888 0.3004 0.042 Uiso 1 1 calc R U . . .
C51 C 0.29629(13) -0.07384(11) 0.25939(6) 0.0328(3) Uani 1 1 d . . . . .
C52 C 0.35323(15) 0.00339(12) 0.23239(7) 0.0392(4) Uani 1 1 d . . . . .
H52 H 0.3078 0.0459 0.2156 0.047 Uiso 1 1 calc R U . . .
C53 C 0.47377(14) 0.02028(11) 0.22915(7) 0.0369(4) Uani 1 1 d . . . . .
H53 H 0.5092 0.0731 0.2099 0.044 Uiso 1 1 calc R U . . .
C54 C 0.16336(14) -0.08981(13) 0.26284(7) 0.0417(4) Uani 1 1 d . . . . .
C55 C 0.07858(18) -0.1196(2) 0.20614(9) 0.0787(8) Uani 1 1 d . . . . .
H55A H 0.0990 -0.0666 0.1824 0.118 Uiso 1 1 calc R U . . .
H55B H -0.0065 -0.1305 0.2087 0.118 Uiso 1 1 calc R U . . .
H55C H 0.0881 -0.1810 0.1904 0.118 Uiso 1 1 calc R U . . .
C56 C 0.12490(19) -0.1716(2) 0.29936(11) 0.0884(9) Uani 1 1 d . . . . .
H56A H 0.0398 -0.1793 0.3010 0.133 Uiso 1 1 calc R U . . .
H56B H 0.1787 -0.1537 0.3366 0.133 Uiso 1 1 calc R U . . .
H56C H 0.1316 -0.2344 0.2839 0.133 Uiso 1 1 calc R U . . .
C57 C 0.1488(2) 0.0043(2) 0.28818(14) 0.0944(10) Uani 1 1 d . . . . .
H57A H 0.1622 0.0566 0.2634 0.142 Uiso 1 1 calc R U . . .
H57B H 0.2091 0.0259 0.3237 0.142 Uiso 1 1 calc R U . . .
H57C H 0.0658 -0.0085 0.2938 0.142 Uiso 1 1 calc R U . . .
C58 C 0.69811(13) -0.11332(10) 0.23661(6) 0.0305(3) Uani 1 1 d . . . . .
C59 C 0.76547(14) -0.15646(11) 0.27570(7) 0.0357(4) Uani 1 1 d . . . . .
H59 H 0.8000 -0.1241 0.3120 0.043 Uiso 1 1 calc R U . . .
C60 C 0.78307(14) -0.24745(11) 0.26213(7) 0.0376(4) Uani 1 1 d . . . . .
H60 H 0.8280 -0.2772 0.2898 0.045 Uiso 1 1 calc R U . . .
C61 C 0.73653(14) -0.29581(11) 0.20923(7) 0.0362(4) Uani 1 1 d . . . . .
C62 C 0.67128(18) -0.24931(12) 0.17025(7) 0.0464(4) Uani 1 1 d . . . . .
H62 H 0.6393 -0.2799 0.1335 0.056 Uiso 1 1 calc R U . . .
C63 C 0.65174(17) -0.15977(12) 0.18361(7) 0.0431(4) Uani 1 1 d . . . . .
H63 H 0.6062 -0.1300 0.1562 0.052 Uiso 1 1 calc R U . . .
C64 C 0.75151(16) -0.39736(12) 0.19346(8) 0.0479(4) Uani 1 1 d . . . . .
C65 C 0.8203(2) -0.43813(16) 0.24309(11) 0.0771(8) Uani 1 1 d . . . . .
H65A H 0.8231 -0.5048 0.2320 0.116 Uiso 1 1 calc R U . . .
H65B H 0.7774 -0.4414 0.2728 0.116 Uiso 1 1 calc R U . . .
H65C H 0.9041 -0.3942 0.2562 0.116 Uiso 1 1 calc R U . . .
C66 C 0.62406(18) -0.47125(13) 0.17206(10) 0.0604(6) Uani 1 1 d . . . . .
H66A H 0.5790 -0.4477 0.1397 0.091 Uiso 1 1 calc R U . . .
H66B H 0.5790 -0.4769 0.2010 0.091 Uiso 1 1 calc R U . . .
H66C H 0.6326 -0.5364 0.1618 0.091 Uiso 1 1 calc R U . . .
C67 C 0.8212(2) -0.38877(18) 0.14838(12) 0.0851(8) Uani 1 1 d . . . . .
H67A H 0.7766 -0.3643 0.1163 0.128 Uiso 1 1 calc R U . . .
H67B H 0.8285 -0.4542 0.1377 0.128 Uiso 1 1 calc R U . . .
H67C H 0.9033 -0.3423 0.1622 0.128 Uiso 1 1 calc R U . . .
C68 C 0.87417(13) 0.29180(10) 0.14391(6) 0.0268(3) Uani 1 1 d . . . . .
C69 C 0.76177(13) 0.28236(10) 0.15670(6) 0.0280(3) Uani 1 1 d . . . . .
H69 H 0.7535 0.3327 0.1807 0.034 Uiso 1 1 calc R U . . .
C70 C 0.66218(13) 0.20113(10) 0.13517(6) 0.0285(3) Uani 1 1 d . . . . .
H70 H 0.5859 0.1964 0.1439 0.034 Uiso 1 1 calc R U . . .
C71 C 0.67302(13) 0.12598(10) 0.10059(6) 0.0272(3) Uani 1 1 d . . . . .
C72 C 0.78403(14) 0.13640(10) 0.08623(6) 0.0301(3) Uani 1 1 d . . . . .
H72 H 0.7920 0.0862 0.0621 0.036 Uiso 1 1 calc R U . . .
C73 C 0.88271(14) 0.21917(10) 0.10681(6) 0.0302(3) Uani 1 1 d . . . . .
H73 H 0.9570 0.2267 0.0956 0.036 Uiso 1 1 calc R U . . .
C74 C 0.56746(13) 0.03731(10) 0.07945(5) 0.0277(3) Uani 1 1 d . . . . .
C75 C 0.36438(13) -0.04041(10) 0.06417(6) 0.0285(3) Uani 1 1 d . . . . .
C76 C 0.23921(14) -0.03761(11) 0.06584(6) 0.0320(3) Uani 1 1 d . . . . .
C77 C 0.21921(16) 0.04916(13) 0.08490(7) 0.0434(4) Uani 1 1 d . . . . .
H77 H 0.2862 0.1074 0.0968 0.052 Uiso 1 1 calc R U . . .
C78 C 0.10254(18) 0.05101(15) 0.08665(8) 0.0540(5) Uani 1 1 d . . . . .
H78 H 0.0898 0.1106 0.0998 0.065 Uiso 1 1 calc R U . . .
C79 C 0.00425(17) -0.03285(15) 0.06945(8) 0.0518(5) Uani 1 1 d . . . . .
H79 H -0.0759 -0.0312 0.0709 0.062 Uiso 1 1 calc R U . . .
C80 C 0.02289(16) -0.11873(14) 0.05028(8) 0.0495(4) Uani 1 1 d . . . . .
H80 H -0.0446 -0.1767 0.0384 0.059 Uiso 1 1 calc R U . . .
C81 C 0.13929(15) -0.12139(12) 0.04811(7) 0.0405(4) Uani 1 1 d . . . . .
H81 H 0.1511 -0.1810 0.0344 0.049 Uiso 1 1 calc R U . . .
C82 C 0.49109(14) -0.12069(10) 0.03894(6) 0.0282(3) Uani 1 1 d . . . . .
C83 C 0.51053(14) -0.21089(10) 0.01432(6) 0.0307(3) Uani 1 1 d . . . . .
C84 C 0.41116(15) -0.29242(11) -0.00890(6) 0.0357(3) Uani 1 1 d . . . . .
H84 H 0.3303 -0.2907 -0.0090 0.043 Uiso 1 1 calc R U . . .
C85 C 0.42986(17) -0.37639(12) -0.03199(7) 0.0438(4) Uani 1 1 d . . . . .
H85 H 0.3616 -0.4320 -0.0479 0.053 Uiso 1 1 calc R U . . .
C86 C 0.54665(18) -0.37946(13) -0.03204(8) 0.0502(5) Uani 1 1 d . . . . .
H86 H 0.5591 -0.4372 -0.0478 0.060 Uiso 1 1 calc R U . . .
C87 C 0.64546(19) -0.29881(14) -0.00920(10) 0.0610(6) Uani 1 1 d . . . . .
H87 H 0.7261 -0.3010 -0.0092 0.073 Uiso 1 1 calc R U . . .
C88 C 0.62785(17) -0.21432(13) 0.01381(8) 0.0492(5) Uani 1 1 d . . . . .
H88 H 0.6964 -0.1587 0.0293 0.059 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.3996(17) . ?
N1 C12 1.3998(17) . ?
N1 C42 1.4352(16) . ?
N2 C28 1.3388(18) . ?
N2 C27 1.3438(19) . ?
N3 C28 1.3376(19) . ?
N3 C35 1.3398(19) . ?
N4 C35 1.3428(18) . ?
N4 C27 1.3382(19) . ?
N5 C45 1.3970(17) . ?
N5 C48 1.4249(18) . ?
N5 C58 1.4370(18) . ?
N6 C75 1.3402(18) . ?
N6 C74 1.3376(19) . ?
N7 C82 1.3400(19) . ?
N7 C75 1.3410(18) . ?
N8 C82 1.3399(18) . ?
N8 C74 1.3450(18) . ?
C1 C2 1.4083(19) . ?
C1 C6 1.4102(18) . ?
C2 C3 1.3888(19) . ?
C2 C21 1.4955(19) . ?
C3 C4 1.413(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(2) . ?
C4 C13 1.5357(19) . ?
C5 C6 1.3958(19) . ?
C5 H5 0.9500 . ?
C6 C7 1.4387(19) . ?
C7 C8 1.3995(19) . ?
C7 C12 1.4043(18) . ?
C8 C9 1.383(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.405(2) . ?
C9 C17 1.536(2) . ?
C10 C11 1.3919(19) . ?
C10 H10 0.9500 . ?
C11 C12 1.4080(19) . ?
C11 C68 1.4873(19) . ?
C13 C16 1.520(2) . ?
C13 C15 1.525(2) . ?
C13 C14 1.533(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.519(2) . ?
C17 C20 1.530(3) . ?
C17 C19 1.533(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C26 1.392(2) . ?
C21 C22 1.395(2) . ?
C22 C23 1.384(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.389(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.395(2) . ?
C24 C27 1.4848(19) . ?
C25 C26 1.3826(19) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C28 C29 1.485(2) . ?
C29 C30 1.389(2) . ?
C29 C34 1.392(2) . ?
C30 C31 1.382(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.375(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.379(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.387(2) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.482(2) . ?
C36 C41 1.389(2) . ?
C36 C37 1.387(2) . ?
C37 C38 1.384(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.379(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.371(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.384(2) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 C47 1.3831(19) . ?
C42 C43 1.3859(19) . ?
C43 C44 1.3809(19) . ?
C43 H43 0.9500 . ?
C44 C45 1.4032(19) . ?
C44 H44 0.9500 . ?
C45 C46 1.396(2) . ?
C46 C47 1.3849(19) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 C53 1.387(2) . ?
C48 C49 1.385(2) . ?
C49 C50 1.386(2) . ?
C49 H49 0.9500 . ?
C50 C51 1.385(2) . ?
C50 H50 0.9500 . ?
C51 C52 1.392(2) . ?
C51 C54 1.528(2) . ?
C52 C53 1.383(2) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 C55 1.507(3) . ?
C54 C57 1.515(3) . ?
C54 C56 1.528(3) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C63 1.381(2) . ?
C58 C59 1.375(2) . ?
C59 C60 1.392(2) . ?
C59 H59 0.9500 . ?
C60 C61 1.388(2) . ?
C60 H60 0.9500 . ?
C61 C62 1.391(2) . ?
C61 C64 1.533(2) . ?
C62 C63 1.381(2) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C64 C67 1.523(3) . ?
C64 C66 1.531(2) . ?
C64 C65 1.536(3) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 C69 1.392(2) . ?
C68 C73 1.3953(19) . ?
C69 C70 1.3792(19) . ?
C69 H69 0.9500 . ?
C70 C71 1.3931(19) . ?
C70 H70 0.9500 . ?
C71 C72 1.392(2) . ?
C71 C74 1.4768(19) . ?
C72 C73 1.383(2) . ?
C72 H72 0.9500 . ?
C73 H73 0.9500 . ?
C75 C76 1.481(2) . ?
C76 C81 1.390(2) . ?
C76 C77 1.391(2) . ?
C77 C78 1.379(3) . ?
C77 H77 0.9500 . ?
C78 C79 1.379(3) . ?
C78 H78 0.9500 . ?
C79 C80 1.373(3) . ?
C79 H79 0.9500 . ?
C80 C81 1.382(2) . ?
C80 H80 0.9500 . ?
C81 H81 0.9500 . ?
C82 C83 1.485(2) . ?
C83 C84 1.388(2) . ?
C83 C88 1.385(2) . ?
C84 C85 1.387(2) . ?
C84 H84 0.9500 . ?
C85 C86 1.375(3) . ?
C85 H85 0.9500 . ?
C86 C87 1.376(3) . ?
C86 H86 0.9500 . ?
C87 C88 1.387(2) . ?
C87 H87 0.9500 . ?
C88 H88 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
C1 N1 C12 108.31(10) . . ?
C1 N1 C42 126.17(11) . . ?
C12 N1 C42 125.48(11) . . ?
C28 N2 C27 115.12(13) . . ?
C28 N3 C35 115.07(12) . . ?
C35 N4 C27 115.18(13) . . ?
C45 N5 C48 123.10(12) . . ?
C45 N5 C58 121.14(12) . . ?
C48 N5 C58 115.56(11) . . ?
C75 N6 C74 115.26(12) . . ?
C82 N7 C75 115.34(12) . . ?
C82 N8 C74 114.92(13) . . ?
N1 C1 C2 131.03(12) . . ?
N1 C1 C6 108.46(12) . . ?
C2 C1 C6 120.45(12) . . ?
C3 C2 C1 116.42(12) . . ?
C3 C2 C21 118.88(13) . . ?
C1 C2 C21 124.63(12) . . ?
C2 C3 C4 124.37(13) . . ?
C2 C3 H3 117.8 . . ?
C4 C3 H3 117.8 . . ?
C5 C4 C3 117.55(13) . . ?
C5 C4 C13 122.77(13) . . ?
C3 C4 C13 119.59(13) . . ?
C4 C5 C6 120.38(13) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C1 120.71(13) . . ?
C5 C6 C7 132.01(12) . . ?
C1 C6 C7 107.22(11) . . ?
C8 C7 C12 120.92(13) . . ?
C8 C7 C6 131.87(13) . . ?
C12 C7 C6 107.06(11) . . ?
C9 C8 C7 119.81(13) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C8 C9 C10 117.88(13) . . ?
C8 C9 C17 122.97(13) . . ?
C10 C9 C17 119.12(13) . . ?
C11 C10 C9 124.42(13) . . ?
C11 C10 H10 117.8 . . ?
C9 C10 H10 117.8 . . ?
C10 C11 C12 116.11(12) . . ?
C10 C11 C68 119.47(12) . . ?
C12 C11 C68 124.37(12) . . ?
N1 C12 C11 130.62(12) . . ?
N1 C12 C7 108.86(12) . . ?
C11 C12 C7 120.51(12) . . ?
C16 C13 C15 108.68(15) . . ?
C16 C13 C4 112.19(13) . . ?
C15 C13 C4 108.72(12) . . ?
C16 C13 C14 108.09(15) . . ?
C15 C13 C14 109.10(15) . . ?
C4 C13 C14 110.01(13) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C9 112.46(13) . . ?
C18 C17 C20 108.42(15) . . ?
C9 C17 C20 109.95(14) . . ?
C18 C17 C19 109.37(17) . . ?
C9 C17 C19 107.78(13) . . ?
C20 C17 C19 108.80(17) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C21 C22 118.32(13) . . ?
C26 C21 C2 120.96(12) . . ?
C22 C21 C2 120.70(13) . . ?
C23 C22 C21 120.74(14) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C23 C24 120.60(14) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C23 C24 C25 118.98(13) . . ?
C23 C24 C27 120.42(13) . . ?
C25 C24 C27 120.60(13) . . ?
C26 C25 C24 120.20(13) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C21 121.13(13) . . ?
C25 C26 H26 119.4 . . ?
C21 C26 H26 119.4 . . ?
N2 C27 N4 124.70(13) . . ?
N2 C27 C24 117.46(13) . . ?
N4 C27 C24 117.83(13) . . ?
N2 C28 N3 125.05(13) . . ?
N2 C28 C29 117.55(13) . . ?
N3 C28 C29 117.41(13) . . ?
C30 C29 C34 119.29(14) . . ?
C30 C29 C28 120.56(13) . . ?
C34 C29 C28 120.15(15) . . ?
C31 C30 C29 120.35(15) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C32 C31 C30 120.17(17) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C33 C32 C31 120.09(16) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C33 C34 120.27(16) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C29 C34 C33 119.81(17) . . ?
C29 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
N4 C35 N3 124.85(14) . . ?
N4 C35 C36 117.61(13) . . ?
N3 C35 C36 117.54(13) . . ?
C41 C36 C37 119.14(15) . . ?
C41 C36 C35 120.48(14) . . ?
C37 C36 C35 120.37(15) . . ?
C38 C37 C36 119.94(17) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C39 C38 C37 120.60(18) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C38 C39 C40 119.63(17) . . ?
C38 C39 H39 120.2 . . ?
C40 C39 H39 120.2 . . ?
C39 C40 C41 120.48(17) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 H40 119.8 . . ?
C40 C41 C36 120.22(16) . . ?
C40 C41 H41 119.9 . . ?
C36 C41 H41 119.9 . . ?
C47 C42 C43 119.44(12) . . ?
C47 C42 N1 120.50(12) . . ?
C43 C42 N1 120.05(12) . . ?
C42 C43 C44 120.54(13) . . ?
C42 C43 H43 119.7 . . ?
C44 C43 H43 119.7 . . ?
C43 C44 C45 120.61(13) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 H44 119.7 . . ?
C44 C45 C46 118.09(12) . . ?
C44 C45 N5 121.29(12) . . ?
C46 C45 N5 120.62(13) . . ?
C47 C46 C45 120.87(13) . . ?
C47 C46 H46 119.6 . . ?
C45 C46 H46 119.6 . . ?
C46 C47 C42 120.35(13) . . ?
C46 C47 H47 119.8 . . ?
C42 C47 H47 119.8 . . ?
C53 C48 C49 118.41(13) . . ?
C53 C48 N5 121.93(13) . . ?
C49 C48 N5 119.60(13) . . ?
C50 C49 C48 120.42(14) . . ?
C50 C49 H49 119.8 . . ?
C48 C49 H49 119.8 . . ?
C49 C50 C51 122.20(14) . . ?
C49 C50 H50 118.9 . . ?
C51 C50 H50 118.9 . . ?
C52 C51 C50 116.41(14) . . ?
C52 C51 C54 120.97(14) . . ?
C50 C51 C54 122.62(14) . . ?
C53 C52 C51 122.23(15) . . ?
C53 C52 H52 118.9 . . ?
C51 C52 H52 118.9 . . ?
C52 C53 C48 120.30(14) . . ?
C52 C53 H53 119.9 . . ?
C48 C53 H53 119.9 . . ?
C55 C54 C57 110.3(2) . . ?
C55 C54 C51 109.87(15) . . ?
C57 C54 C51 109.99(15) . . ?
C55 C54 C56 108.03(18) . . ?
C57 C54 C56 106.9(2) . . ?
C51 C54 C56 111.68(15) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C54 C57 H57A 109.5 . . ?
C54 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C54 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C63 C58 C59 119.25(14) . . ?
C63 C58 N5 119.45(14) . . ?
C59 C58 N5 121.13(14) . . ?
C58 C59 C60 120.07(14) . . ?
C58 C59 H59 120.0 . . ?
C60 C59 H59 120.0 . . ?
C61 C60 C59 121.63(15) . . ?
C61 C60 H60 119.2 . . ?
C59 C60 H60 119.2 . . ?
C60 C61 C62 117.02(14) . . ?
C60 C61 C64 122.79(15) . . ?
C62 C61 C64 120.17(15) . . ?
C63 C62 C61 121.69(16) . . ?
C63 C62 H62 119.2 . . ?
C61 C62 H62 119.2 . . ?
C58 C63 C62 120.31(16) . . ?
C58 C63 H63 119.8 . . ?
C62 C63 H63 119.8 . . ?
C67 C64 C66 109.30(17) . . ?
C67 C64 C61 109.73(16) . . ?
C66 C64 C61 108.83(14) . . ?
C67 C64 C65 109.20(19) . . ?
C66 C64 C65 107.86(17) . . ?
C61 C64 C65 111.87(15) . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C64 C67 H67A 109.5 . . ?
C64 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C64 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C69 C68 C73 118.47(13) . . ?
C69 C68 C11 120.30(12) . . ?
C73 C68 C11 121.21(13) . . ?
C68 C69 C70 121.04(13) . . ?
C68 C69 H69 119.5 . . ?
C70 C69 H69 119.5 . . ?
C69 C70 C71 120.27(14) . . ?
C69 C70 H70 119.9 . . ?
C71 C70 H70 119.9 . . ?
C72 C71 C70 118.98(13) . . ?
C72 C71 C74 121.02(13) . . ?
C70 C71 C74 120.00(13) . . ?
C73 C72 C71 120.51(13) . . ?
C73 C72 H72 119.7 . . ?
C71 C72 H72 119.7 . . ?
C72 C73 C68 120.57(14) . . ?
C72 C73 H73 119.7 . . ?
C68 C73 H73 119.7 . . ?
N6 C74 N8 124.93(13) . . ?
N6 C74 C71 117.66(12) . . ?
N8 C74 C71 117.41(13) . . ?
N7 C75 N6 124.60(14) . . ?
N7 C75 C76 117.92(12) . . ?
N6 C75 C76 117.48(13) . . ?
C81 C76 C77 118.63(15) . . ?
C81 C76 C75 120.73(14) . . ?
C77 C76 C75 120.63(14) . . ?
C78 C77 C76 120.30(16) . . ?
C78 C77 H77 119.9 . . ?
C76 C77 H77 119.9 . . ?
C79 C78 C77 120.57(18) . . ?
C79 C78 H78 119.7 . . ?
C77 C78 H78 119.7 . . ?
C78 C79 C80 119.60(17) . . ?
C78 C79 H79 120.2 . . ?
C80 C79 H79 120.2 . . ?
C81 C80 C79 120.37(17) . . ?
C81 C80 H80 119.8 . . ?
C79 C80 H80 119.8 . . ?
C80 C81 C76 120.53(16) . . ?
C80 C81 H81 119.7 . . ?
C76 C81 H81 119.7 . . ?
N8 C82 N7 124.85(13) . . ?
N8 C82 C83 117.30(13) . . ?
N7 C82 C83 117.85(12) . . ?
C84 C83 C88 119.27(14) . . ?
C84 C83 C82 120.32(14) . . ?
C88 C83 C82 120.40(13) . . ?
C83 C84 C85 120.07(16) . . ?
C83 C84 H84 120.0 . . ?
C85 C84 H84 120.0 . . ?
C86 C85 C84 120.32(16) . . ?
C86 C85 H85 119.8 . . ?
C84 C85 H85 119.8 . . ?
C85 C86 C87 119.88(16) . . ?
C85 C86 H86 120.1 . . ?
C87 C86 H86 120.1 . . ?
C86 C87 C88 120.32(18) . . ?
C86 C87 H87 119.8 . . ?
C88 C87 H87 119.8 . . ?
C83 C88 C87 120.14(16) . . ?
C83 C88 H88 119.9 . . ?
C87 C88 H88 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C12 N1 C1 C2 -175.63(14) . . . . ?
C42 N1 C1 C2 2.1(2) . . . . ?
C12 N1 C1 C6 1.56(15) . . . . ?
C42 N1 C1 C6 179.32(12) . . . . ?
N1 C1 C2 C3 -179.07(14) . . . . ?
C6 C1 C2 C3 4.0(2) . . . . ?
N1 C1 C2 C21 4.1(2) . . . . ?
C6 C1 C2 C21 -172.81(13) . . . . ?
C1 C2 C3 C4 -3.0(2) . . . . ?
C21 C2 C3 C4 174.05(13) . . . . ?
C2 C3 C4 C5 0.4(2) . . . . ?
C2 C3 C4 C13 -176.23(14) . . . . ?
C3 C4 C5 C6 1.2(2) . . . . ?
C13 C4 C5 C6 177.71(13) . . . . ?
C4 C5 C6 C1 -0.1(2) . . . . ?
C4 C5 C6 C7 -176.63(14) . . . . ?
N1 C1 C6 C5 179.81(12) . . . . ?
C2 C1 C6 C5 -2.6(2) . . . . ?
N1 C1 C6 C7 -2.88(15) . . . . ?
C2 C1 C6 C7 174.66(12) . . . . ?
C5 C6 C7 C8 4.5(3) . . . . ?
C1 C6 C7 C8 -172.34(15) . . . . ?
C5 C6 C7 C12 179.98(15) . . . . ?
C1 C6 C7 C12 3.11(15) . . . . ?
C12 C7 C8 C9 -0.3(2) . . . . ?
C6 C7 C8 C9 174.65(15) . . . . ?
C7 C8 C9 C10 3.6(2) . . . . ?
C7 C8 C9 C17 -174.19(14) . . . . ?
C8 C9 C10 C11 -1.8(2) . . . . ?
C17 C9 C10 C11 176.01(14) . . . . ?
C9 C10 C11 C12 -3.2(2) . . . . ?
C9 C10 C11 C68 174.49(14) . . . . ?
C1 N1 C12 C11 179.12(14) . . . . ?
C42 N1 C12 C11 1.3(2) . . . . ?
C1 N1 C12 C7 0.42(15) . . . . ?
C42 N1 C12 C7 -177.36(12) . . . . ?
C10 C11 C12 N1 -172.09(14) . . . . ?
C68 C11 C12 N1 10.4(2) . . . . ?
C10 C11 C12 C7 6.5(2) . . . . ?
C68 C11 C12 C7 -171.06(13) . . . . ?
C8 C7 C12 N1 173.86(13) . . . . ?
C6 C7 C12 N1 -2.19(15) . . . . ?
C8 C7 C12 C11 -5.0(2) . . . . ?
C6 C7 C12 C11 178.96(12) . . . . ?
C5 C4 C13 C16 3.7(2) . . . . ?
C3 C4 C13 C16 -179.92(15) . . . . ?
C5 C4 C13 C15 -116.57(16) . . . . ?
C3 C4 C13 C15 59.85(18) . . . . ?
C5 C4 C13 C14 124.02(16) . . . . ?
C3 C4 C13 C14 -59.56(18) . . . . ?
C8 C9 C17 C18 -6.3(2) . . . . ?
C10 C9 C17 C18 175.92(16) . . . . ?
C8 C9 C17 C20 -127.27(17) . . . . ?
C10 C9 C17 C20 54.99(19) . . . . ?
C8 C9 C17 C19 114.28(19) . . . . ?
C10 C9 C17 C19 -63.5(2) . . . . ?
C3 C2 C21 C26 -115.79(16) . . . . ?
C1 C2 C21 C26 61.0(2) . . . . ?
C3 C2 C21 C22 62.44(19) . . . . ?
C1 C2 C21 C22 -120.80(16) . . . . ?
C26 C21 C22 C23 -1.7(2) . . . . ?
C2 C21 C22 C23 -179.99(14) . . . . ?
C21 C22 C23 C24 0.7(2) . . . . ?
C22 C23 C24 C25 0.5(2) . . . . ?
C22 C23 C24 C27 179.37(14) . . . . ?
C23 C24 C25 C26 -0.7(2) . . . . ?
C27 C24 C25 C26 -179.58(13) . . . . ?
C24 C25 C26 C21 -0.3(2) . . . . ?
C22 C21 C26 C25 1.5(2) . . . . ?
C2 C21 C26 C25 179.77(13) . . . . ?
C28 N2 C27 N4 -0.9(2) . . . . ?
C28 N2 C27 C24 179.81(12) . . . . ?
C35 N4 C27 N2 0.8(2) . . . . ?
C35 N4 C27 C24 -179.83(13) . . . . ?
C23 C24 C27 N2 -2.1(2) . . . . ?
C25 C24 C27 N2 176.72(13) . . . . ?
C23 C24 C27 N4 178.47(14) . . . . ?
C25 C24 C27 N4 -2.7(2) . . . . ?
C27 N2 C28 N3 -0.5(2) . . . . ?
C27 N2 C28 C29 179.59(13) . . . . ?
C35 N3 C28 N2 1.7(2) . . . . ?
C35 N3 C28 C29 -178.38(13) . . . . ?
N2 C28 C29 C30 14.7(2) . . . . ?
N3 C28 C29 C30 -165.21(14) . . . . ?
N2 C28 C29 C34 -166.03(14) . . . . ?
N3 C28 C29 C34 14.1(2) . . . . ?
C34 C29 C30 C31 -1.4(2) . . . . ?
C28 C29 C30 C31 177.94(15) . . . . ?
C29 C30 C31 C32 1.7(3) . . . . ?
C30 C31 C32 C33 -0.9(3) . . . . ?
C31 C32 C33 C34 -0.3(3) . . . . ?
C30 C29 C34 C33 0.2(2) . . . . ?
C28 C29 C34 C33 -179.06(15) . . . . ?
C32 C33 C34 C29 0.6(3) . . . . ?
C27 N4 C35 N3 0.6(2) . . . . ?
C27 N4 C35 C36 -179.11(13) . . . . ?
C28 N3 C35 N4 -1.8(2) . . . . ?
C28 N3 C35 C36 177.91(13) . . . . ?
N4 C35 C36 C41 14.7(2) . . . . ?
N3 C35 C36 C41 -165.00(14) . . . . ?
N4 C35 C36 C37 -166.53(15) . . . . ?
N3 C35 C36 C37 13.8(2) . . . . ?
C41 C36 C37 C38 -0.2(3) . . . . ?
C35 C36 C37 C38 -179.01(17) . . . . ?
C36 C37 C38 C39 0.0(3) . . . . ?
C37 C38 C39 C40 0.2(3) . . . . ?
C38 C39 C40 C41 -0.2(3) . . . . ?
C39 C40 C41 C36 0.0(3) . . . . ?
C37 C36 C41 C40 0.2(2) . . . . ?
C35 C36 C41 C40 179.00(15) . . . . ?
C1 N1 C42 C47 -116.15(15) . . . . ?
C12 N1 C42 C47 61.24(19) . . . . ?
C1 N1 C42 C43 64.44(19) . . . . ?
C12 N1 C42 C43 -118.17(15) . . . . ?
C47 C42 C43 C44 -0.5(2) . . . . ?
N1 C42 C43 C44 178.91(13) . . . . ?
C42 C43 C44 C45 -2.4(2) . . . . ?
C43 C44 C45 C46 3.1(2) . . . . ?
C43 C44 C45 N5 -177.59(14) . . . . ?
C48 N5 C45 C44 22.9(2) . . . . ?
C58 N5 C45 C44 -162.42(14) . . . . ?
C48 N5 C45 C46 -157.77(14) . . . . ?
C58 N5 C45 C46 16.9(2) . . . . ?
C44 C45 C46 C47 -0.9(2) . . . . ?
N5 C45 C46 C47 179.79(14) . . . . ?
C45 C46 C47 C42 -2.0(2) . . . . ?
C43 C42 C47 C46 2.7(2) . . . . ?
N1 C42 C47 C46 -176.69(13) . . . . ?
C45 N5 C48 C53 42.0(2) . . . . ?
C58 N5 C48 C53 -132.97(16) . . . . ?
C45 N5 C48 C49 -140.65(15) . . . . ?
C58 N5 C48 C49 44.4(2) . . . . ?
C53 C48 C49 C50 -1.2(2) . . . . ?
N5 C48 C49 C50 -178.63(14) . . . . ?
C48 C49 C50 C51 -0.7(2) . . . . ?
C49 C50 C51 C52 1.6(2) . . . . ?
C49 C50 C51 C54 -178.46(15) . . . . ?
C50 C51 C52 C53 -0.8(2) . . . . ?
C54 C51 C52 C53 179.27(15) . . . . ?
C51 C52 C53 C48 -1.0(3) . . . . ?
C49 C48 C53 C52 1.9(2) . . . . ?
N5 C48 C53 C52 179.36(15) . . . . ?
C52 C51 C54 C55 66.1(2) . . . . ?
C50 C51 C54 C55 -113.8(2) . . . . ?
C52 C51 C54 C57 -55.5(2) . . . . ?
C50 C51 C54 C57 124.6(2) . . . . ?
C52 C51 C54 C56 -174.02(18) . . . . ?
C50 C51 C54 C56 6.0(2) . . . . ?
C45 N5 C58 C63 -104.65(18) . . . . ?
C48 N5 C58 C63 70.39(19) . . . . ?
C45 N5 C58 C59 80.24(19) . . . . ?
C48 N5 C58 C59 -104.72(17) . . . . ?
C63 C58 C59 C60 -2.0(2) . . . . ?
N5 C58 C59 C60 173.12(13) . . . . ?
C58 C59 C60 C61 1.6(2) . . . . ?
C59 C60 C61 C62 0.0(2) . . . . ?
C59 C60 C61 C64 -178.33(15) . . . . ?
C60 C61 C62 C63 -1.0(3) . . . . ?
C64 C61 C62 C63 177.32(17) . . . . ?
C59 C58 C63 C62 1.0(2) . . . . ?
N5 C58 C63 C62 -174.24(15) . . . . ?
C61 C62 C63 C58 0.6(3) . . . . ?
C60 C61 C64 C67 -120.0(2) . . . . ?
C62 C61 C64 C67 61.8(2) . . . . ?
C60 C61 C64 C66 120.44(19) . . . . ?
C62 C61 C64 C66 -57.8(2) . . . . ?
C60 C61 C64 C65 1.4(2) . . . . ?
C62 C61 C64 C65 -176.87(18) . . . . ?
C10 C11 C68 C69 -120.94(15) . . . . ?
C12 C11 C68 C69 56.5(2) . . . . ?
C10 C11 C68 C73 57.88(19) . . . . ?
C12 C11 C68 C73 -124.66(16) . . . . ?
C73 C68 C69 C70 2.7(2) . . . . ?
C11 C68 C69 C70 -178.45(13) . . . . ?
C68 C69 C70 C71 0.9(2) . . . . ?
C69 C70 C71 C72 -2.8(2) . . . . ?
C69 C70 C71 C74 177.56(13) . . . . ?
C70 C71 C72 C73 1.2(2) . . . . ?
C74 C71 C72 C73 -179.20(13) . . . . ?
C71 C72 C73 C68 2.4(2) . . . . ?
C69 C68 C73 C72 -4.3(2) . . . . ?
C11 C68 C73 C72 176.83(13) . . . . ?
C75 N6 C74 N8 -0.2(2) . . . . ?
C75 N6 C74 C71 179.31(12) . . . . ?
C82 N8 C74 N6 -2.2(2) . . . . ?
C82 N8 C74 C71 178.36(12) . . . . ?
C72 C71 C74 N6 -165.50(13) . . . . ?
C70 C71 C74 N6 14.08(19) . . . . ?
C72 C71 C74 N8 14.0(2) . . . . ?
C70 C71 C74 N8 -166.42(13) . . . . ?
C82 N7 C75 N6 -2.9(2) . . . . ?
C82 N7 C75 C76 176.55(12) . . . . ?
C74 N6 C75 N7 2.9(2) . . . . ?
C74 N6 C75 C76 -176.57(12) . . . . ?
N7 C75 C76 C81 3.9(2) . . . . ?
N6 C75 C76 C81 -176.66(14) . . . . ?
N7 C75 C76 C77 -175.76(14) . . . . ?
N6 C75 C76 C77 3.7(2) . . . . ?
C81 C76 C77 C78 0.8(3) . . . . ?
C75 C76 C77 C78 -179.59(16) . . . . ?
C76 C77 C78 C79 -0.2(3) . . . . ?
C77 C78 C79 C80 -0.2(3) . . . . ?
C78 C79 C80 C81 -0.1(3) . . . . ?
C79 C80 C81 C76 0.7(3) . . . . ?
C77 C76 C81 C80 -1.1(2) . . . . ?
C75 C76 C81 C80 179.31(15) . . . . ?
C74 N8 C82 N7 2.2(2) . . . . ?
C74 N8 C82 C83 -178.27(12) . . . . ?
C75 N7 C82 N8 0.2(2) . . . . ?
C75 N7 C82 C83 -179.38(12) . . . . ?
N8 C82 C83 C84 -174.08(13) . . . . ?
N7 C82 C83 C84 5.5(2) . . . . ?
N8 C82 C83 C88 5.4(2) . . . . ?
N7 C82 C83 C88 -175.05(15) . . . . ?
C88 C83 C84 C85 0.4(2) . . . . ?
C82 C83 C84 C85 179.82(14) . . . . ?
C83 C84 C85 C86 0.0(3) . . . . ?
C84 C85 C86 C87 -0.2(3) . . . . ?
C85 C86 C87 C88 -0.1(3) . . . . ?
C84 C83 C88 C87 -0.6(3) . . . . ?
C82 C83 C88 C87 179.93(17) . . . . ?
C86 C87 C88 C83 0.5(3) . . . . ?

_refine_diff_density_max         0.355
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.034




_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene/ethanol'
_exptl_crystal_preparation       Luminescent
