# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 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_wk244n
_database_code_depnum_ccdc_archive 'CCDC 1830876'
loop_
_audit_author_name
_audit_author_address
'Werner Kraus'
;Bundesanstalt f?r Materialforschung und ?pr?fung (BAM)
Germany
;
_audit_update_record             
;
2018-03-19 deposited with the CCDC.	2020-06-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42.50 H31 Cl N4'
_chemical_formula_weight         633.16

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic'
_symmetry_space_group_name_H-M   P2(1)
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   9.7314(5)
_cell_length_b                   19.7804(10)
_cell_length_c                   18.0454(9)
_cell_angle_alpha                90
_cell_angle_beta                 101.472(2)
_cell_angle_gamma                90
_cell_volume                     3404.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9974
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      26.09

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_F_000             1324
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_min          0.22
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_max          0.44
_exptl_absorpt_coefficient_mu    0.149
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1896
_exptl_absorpt_correction_T_max  0.3946
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            ?
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_theta_min         2.215
_diffrn_reflns_theta_max         28.339
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             16916
_reflns_number_gt                16507
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.941
_reflns_Friedel_fraction_max     0.994
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
;
 Data were apparently pre-merged, so _diffrn_reflns_number
 etc. will have to be added later.
 
 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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0298P)²+4.7276P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.0(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         16916
_refine_ls_number_parameters     856
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0584
_refine_ls_wR_factor_ref         0.1584
_refine_ls_wR_factor_gt          0.1547
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.000
_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 1.4225(3) -0.16882(17) 0.46772(18) 0.0280(6) Uani 1 1 d . . . . .
N2 N 1.3177(3) -0.20612(17) 0.68838(19) 0.0272(6) Uani 1 1 d . . . . .
N4 N 2.2511(3) -0.34590(17) 0.40932(18) 0.0251(6) Uani 1 1 d . . . . .
N3 N 1.7569(3) -0.36447(16) 0.91708(17) 0.0242(6) Uani 1 1 d . . . . .
C1 C 1.4540(4) -0.1934(2) 0.5287(2) 0.0261(7) Uani 1 1 d . . . . .
C2 C 1.4991(4) -0.22118(19) 0.5972(2) 0.0249(7) Uani 1 1 d . . . . .
C3 C 1.3965(4) -0.21477(19) 0.6489(2) 0.0256(7) Uani 1 1 d . . . . .
C4 C 1.6230(4) -0.25732(18) 0.6220(2) 0.0238(7) Uani 1 1 d . . . . .
C5 C 1.6671(4) -0.28729(18) 0.6936(2) 0.0223(7) Uani 1 1 d . . . . .
C6 C 1.6603(4) -0.24293(18) 0.7565(2) 0.0231(7) Uani 1 1 d . . . . .
H6A H 1.6335 -0.1969 0.7483 0.028 Uiso 1 1 calc R U . . .
C7 C 1.6952(4) -0.27014(18) 0.8319(2) 0.0233(7) Uani 1 1 d . . . . .
H7A H 1.6950 -0.2417 0.8743 0.028 Uiso 1 1 calc R U . . .
C8 C 1.7289(4) -0.33770(18) 0.8424(2) 0.0228(7) Uani 1 1 d . . . . .
C9 C 1.8725(4) -0.40600(19) 0.94210(19) 0.0227(7) Uani 1 1 d . . . . .
C10 C 1.8644(4) -0.45840(19) 0.9937(2) 0.0240(7) Uani 1 1 d . . . . .
H10A H 1.7794 -0.4659 1.0107 0.029 Uiso 1 1 calc R U . . .
C11 C 1.9803(4) -0.49940(19) 1.0200(2) 0.0247(7) Uani 1 1 d . . . . .
H11A H 1.9764 -0.5328 1.0573 0.030 Uiso 1 1 calc R U . . .
C12 C 2.0994(4) -0.4913(2) 0.9919(2) 0.0263(7) Uani 1 1 d . . . . .
H12A H 2.1783 -0.5195 1.0092 0.032 Uiso 1 1 calc R U . . .
C13 C 2.1054(4) -0.4434(2) 0.9396(2) 0.0248(7) Uani 1 1 d . . . . .
H13A H 2.1872 -0.4391 0.9187 0.030 Uiso 1 1 calc R U . . .
C14 C 1.9943(4) -0.40101(19) 0.9165(2) 0.0240(7) Uani 1 1 d . . . . .
H14A H 2.0025 -0.3666 0.8809 0.029 Uiso 1 1 calc R U . . .
C15 C 1.6692(4) -0.34277(19) 0.9667(2) 0.0234(7) Uani 1 1 d . . . . .
C16 C 1.5236(4) -0.34328(19) 0.9450(2) 0.0255(7) Uani 1 1 d . . . . .
H16A H 1.4830 -0.3580 0.8953 0.031 Uiso 1 1 calc R U . . .
C17 C 1.4905(4) -0.3087(2) 1.0664(2) 0.0279(8) Uani 1 1 d . . . . .
H17A H 1.4315 -0.2962 1.1001 0.034 Uiso 1 1 calc R U . . .
C18 C 1.4378(4) -0.32398(19) 0.9910(2) 0.0269(7) Uani 1 1 d . . . . .
H18A H 1.3398 -0.3207 0.9717 0.032 Uiso 1 1 calc R U . . .
C19 C 1.6232(4) -0.31271(19) 1.0874(2) 0.0267(7) Uani 1 1 d . . . . .
H19A H 1.6596 -0.3036 1.1393 0.032 Uiso 1 1 calc R U . . .
C20 C 1.7246(4) -0.32922(19) 1.0424(2) 0.0249(7) Uani 1 1 d . . . . .
H20A H 1.8223 -0.3308 1.0628 0.030 Uiso 1 1 calc R U . . .
C21 C 1.7345(4) -0.38037(19) 0.78146(19) 0.0220(7) Uani 1 1 d . . . . .
H21A H 1.7574 -0.4269 0.7893 0.026 Uiso 1 1 calc R U . . .
C22 C 1.7062(4) -0.35358(19) 0.7102(2) 0.0233(7) Uani 1 1 d . . . . .
H22A H 1.7139 -0.3826 0.6692 0.028 Uiso 1 1 calc R U . . .
C23 C 1.7197(4) -0.26372(19) 0.5691(2) 0.0245(7) Uani 1 1 d . . . . .
H23A H 1.6842 -0.2554 0.5169 0.029 Uiso 1 1 calc R U . . .
C24 C 1.8536(4) -0.28048(18) 0.5904(2) 0.0230(7) Uani 1 1 d . . . . .
H24A H 1.8886 -0.2827 0.6434 0.028 Uiso 1 1 calc R U . . .
C25 C 1.9546(4) -0.2960(2) 0.5419(2) 0.0255(7) Uani 1 1 d . . . . .
C26 C 1.9161(4) -0.2882(2) 0.4623(2) 0.0253(7) Uani 1 1 d . . . . .
H26A H 1.8247 -0.2736 0.4389 0.030 Uiso 1 1 calc R U . . .
C27 C 2.0194(4) -0.30304(19) 0.4188(2) 0.0257(7) Uani 1 1 d . . . . .
H27A H 1.9977 -0.2977 0.3655 0.031 Uiso 1 1 calc R U . . .
C28 C 2.1564(4) -0.32610(19) 0.4552(2) 0.0243(7) Uani 1 1 d . . . . .
C29 C 2.2259(4) -0.33050(19) 0.3322(2) 0.0237(7) Uani 1 1 d . . . . .
C30 C 2.2271(4) -0.38016(19) 0.2809(2) 0.0230(7) Uani 1 1 d . . . . .
H30A H 2.2448 -0.4257 0.2967 0.028 Uiso 1 1 calc R U . . .
C31 C 2.2018(4) -0.3633(2) 0.2045(2) 0.0253(7) Uani 1 1 d . . . . .
H31A H 2.2051 -0.3978 0.1682 0.030 Uiso 1 1 calc R U . . .
C32 C 2.1721(4) -0.2982(2) 0.1801(2) 0.0261(7) Uani 1 1 d . . . . .
H32A H 2.1531 -0.2882 0.1276 0.031 Uiso 1 1 calc R U . . .
C33 C 2.1700(4) -0.2456(2) 0.2338(2) 0.0273(7) Uani 1 1 d . . . . .
H33A H 2.1498 -0.2004 0.2176 0.033 Uiso 1 1 calc R U . . .
C34 C 2.1991(4) -0.2625(2) 0.3132(2) 0.0272(7) Uani 1 1 d . . . . .
H34A H 2.2000 -0.2290 0.3510 0.033 Uiso 1 1 calc R U . . .
C35 C 2.3709(4) -0.38775(19) 0.4400(2) 0.0230(7) Uani 1 1 d . . . . .
C36 C 2.3575(4) -0.44185(19) 0.4850(2) 0.0245(7) Uani 1 1 d . . . . .
H36A H 2.2693 -0.4526 0.4969 0.029 Uiso 1 1 calc R U . . .
C37 C 2.4764(4) -0.4815(2) 0.5134(2) 0.0262(7) Uani 1 1 d . . . . .
H37A H 2.4725 -0.5186 0.5464 0.031 Uiso 1 1 calc R U . . .
C38 C 2.5995(4) -0.4637(2) 0.4907(2) 0.0265(7) Uani 1 1 d . . . . .
H38A H 2.6780 -0.4929 0.5042 0.032 Uiso 1 1 calc R U . . .
C39 C 2.6147(4) -0.4074(2) 0.4508(2) 0.0281(8) Uani 1 1 d . . . . .
H39A H 2.7039 -0.3936 0.4425 0.034 Uiso 1 1 calc R U . . .
C40 C 2.4960(4) -0.3712(2) 0.4227(2) 0.0265(7) Uani 1 1 d . . . . .
H40A H 2.5014 -0.3337 0.3906 0.032 Uiso 1 1 calc R U . . .
C41 C 2.1951(4) -0.32538(19) 0.5343(2) 0.0237(7) Uani 1 1 d . . . . .
H41A H 2.2896 -0.3340 0.5583 0.028 Uiso 1 1 calc R U . . .
C42 C 2.0933(4) -0.31181(18) 0.5784(2) 0.0239(7) Uani 1 1 d . . . . .
H42A H 2.1179 -0.3133 0.6321 0.029 Uiso 1 1 calc R U . . .
N5 N 0.7909(3) -0.19791(17) 1.29259(18) 0.0281(7) Uani 1 1 d . . . . .
N6 N 0.9297(3) -0.17304(17) 1.08099(18) 0.0274(6) Uani 1 1 d . . . . .
N7 N 0.5034(3) -0.02162(16) 0.82816(17) 0.0228(6) Uani 1 1 d . . . . .
N8 N -0.0011(3) -0.02493(16) 1.34314(18) 0.0236(6) Uani 1 1 d . . . . .
C43 C 0.7683(4) -0.1767(2) 1.2334(2) 0.0251(7) Uani 1 1 d . . . . .
C44 C 0.7380(4) -0.15077(18) 1.1544(2) 0.0243(7) Uani 1 1 d . . . . .
C45 C 0.8387(4) -0.16258(19) 1.1147(2) 0.0255(7) Uani 1 1 d . . . . .
C46 C 0.6097(4) -0.11697(18) 1.1303(2) 0.0229(7) Uani 1 1 d . . . . .
C47 C 0.5795(4) -0.09425(18) 1.0487(2) 0.0221(7) Uani 1 1 d . . . . .
C48 C 0.5365(4) -0.02484(19) 1.0380(2) 0.0234(7) Uani 1 1 d . . . . .
H48A H 0.5269 0.0034 1.0793 0.028 Uiso 1 1 calc R U . . .
C49 C 0.5090(4) -0.00075(19) 0.9623(2) 0.0231(7) Uani 1 1 d . . . . .
H49A H 0.4805 0.0447 0.9516 0.028 Uiso 1 1 calc R U . . .
C50 C 0.5243(4) -0.04504(18) 0.9036(2) 0.0225(7) Uani 1 1 d . . . . .
C51 C 0.5955(4) -0.03987(19) 0.7806(2) 0.0245(7) Uani 1 1 d . . . . .
C52 C 0.5430(4) -0.05037(19) 0.7054(2) 0.0246(7) Uani 1 1 d . . . . .
H52A H 0.4456 -0.0450 0.6857 0.029 Uiso 1 1 calc R U . . .
C53 C 0.6345(4) -0.06922(19) 0.6570(2) 0.0254(7) Uani 1 1 d . . . . .
H53A H 0.5995 -0.0754 0.6044 0.031 Uiso 1 1 calc R U . . .
C54 C 0.7752(4) -0.0785(2) 0.6870(2) 0.0271(7) Uani 1 1 d . . . . .
H54A H 0.8378 -0.0916 0.6554 0.033 Uiso 1 1 calc R U . . .
C55 C 0.8226(4) -0.06874(19) 0.7613(2) 0.0268(7) Uani 1 1 d . . . . .
H55A H 0.9199 -0.0739 0.7816 0.032 Uiso 1 1 calc R U . . .
C56 C 0.7318(4) -0.05110(19) 0.8097(2) 0.0251(7) Uani 1 1 d . . . . .
H56A H 0.7664 -0.0471 0.8626 0.030 Uiso 1 1 calc R U . . .
C57 C 0.3830(4) 0.02038(19) 0.8008(2) 0.0242(7) Uani 1 1 d . . . . .
C58 C 0.3969(4) 0.07822(18) 0.7600(2) 0.0234(7) Uani 1 1 d . . . . .
H58A H 0.4858 0.0896 0.7494 0.028 Uiso 1 1 calc R U . . .
C59 C 0.2839(4) 0.11949(19) 0.7346(2) 0.0249(7) Uani 1 1 d . . . . .
H59A H 0.2948 0.1579 0.7046 0.030 Uiso 1 1 calc R U . . .
C60 C 0.1536(4) 0.10598(19) 0.7521(2) 0.0247(7) Uani 1 1 d . . . . .
H60A H 0.0753 0.1344 0.7341 0.030 Uiso 1 1 calc R U . . .
C61 C 0.1405(4) 0.04844(19) 0.7977(2) 0.0248(7) Uani 1 1 d . . . . .
H61A H 0.0536 0.0391 0.8119 0.030 Uiso 1 1 calc R U . . .
C62 C 0.2557(4) 0.0056(2) 0.8216(2) 0.0251(7) Uani 1 1 d . . . . .
H62A H 0.2471 -0.0331 0.8516 0.030 Uiso 1 1 calc R U . . .
C63 C 0.5652(4) -0.11113(19) 0.9218(2) 0.0248(7) Uani 1 1 d . . . . .
H63A H 0.5726 -0.1417 0.8822 0.030 Uiso 1 1 calc R U . . .
C64 C 0.5940(4) -0.13288(19) 0.9917(2) 0.0252(7) Uani 1 1 d . . . . .
H64A H 0.6263 -0.1779 1.0013 0.030 Uiso 1 1 calc R U . . .
C65 C 0.5230(4) -0.10485(19) 1.1819(2) 0.0249(7) Uani 1 1 d . . . . .
H65A H 0.5612 -0.1096 1.2344 0.030 Uiso 1 1 calc R U . . .
C66 C 0.3828(4) -0.08605(18) 1.1597(2) 0.0239(7) Uani 1 1 d . . . . .
H66A H 0.3491 -0.0800 1.1070 0.029 Uiso 1 1 calc R U . . .
C67 C 0.2866(4) -0.07515(18) 1.2064(2) 0.0228(7) Uani 1 1 d . . . . .
C68 C 0.1447(4) -0.06013(18) 1.1766(2) 0.0240(7) Uani 1 1 d . . . . .
H68A H 0.1141 -0.0599 1.1232 0.029 Uiso 1 1 calc R U . . .
C69 C 0.0513(4) -0.04619(18) 1.2193(2) 0.0219(7) Uani 1 1 d . . . . .
H69A H -0.0440 -0.0385 1.1962 0.026 Uiso 1 1 calc R U . . .
C70 C 0.0922(4) -0.04281(18) 1.2974(2) 0.0240(7) Uani 1 1 d . . . . .
C71 C 0.0227(4) -0.04183(19) 1.4199(2) 0.0245(7) Uani 1 1 d . . . . .
C72 C 0.0197(4) 0.00816(18) 1.4756(2) 0.0224(7) Uani 1 1 d . . . . .
H72A H -0.0014 0.0535 1.4601 0.027 Uiso 1 1 calc R U . . .
C73 C 0.0464(4) -0.0068(2) 1.5520(2) 0.0266(7) Uani 1 1 d . . . . .
H73A H 0.0364 0.0292 1.5855 0.032 Uiso 1 1 calc R U . . .
C74 C 0.0843(4) -0.06617(19) 1.5830(2) 0.0257(7) Uani 1 1 d . . . . .
H74A H 0.1097 -0.0736 1.6359 0.031 Uiso 1 1 calc R U . . .
C75 C 0.0828(4) -0.1129(2) 1.5329(2) 0.0263(7) Uani 1 1 d . . . . .
H75A H 0.1043 -0.1572 1.5520 0.032 Uiso 1 1 calc R U . . .
C76 C 0.0515(4) -0.10621(19) 1.4484(2) 0.0253(7) Uani 1 1 d . . . . .
H76A H 0.0516 -0.1442 1.4162 0.030 Uiso 1 1 calc R U . . .
C77 C -0.1217(4) 0.01754(19) 1.3133(2) 0.0232(7) Uani 1 1 d . . . . .
C78 C -0.1090(4) 0.07422(19) 1.2692(2) 0.0239(7) Uani 1 1 d . . . . .
H78A H -0.0208 0.0844 1.2568 0.029 Uiso 1 1 calc R U . . .
C79 C -0.2207(4) 0.11526(19) 1.2436(2) 0.0255(7) Uani 1 1 d . . . . .
H79A H -0.2096 0.1537 1.2138 0.031 Uiso 1 1 calc R U . . .
C80 C -0.3515(4) 0.10108(19) 1.2609(2) 0.0247(7) Uani 1 1 d . . . . .
H80A H -0.4305 0.1288 1.2421 0.030 Uiso 1 1 calc R U . . .
C81 C -0.3625(4) 0.0467(2) 1.3050(2) 0.0258(7) Uani 1 1 d . . . . .
H81A H -0.4504 0.0378 1.3184 0.031 Uiso 1 1 calc R U . . .
C82 C -0.2496(4) 0.00293(19) 1.3321(2) 0.0241(7) Uani 1 1 d . . . . .
H82A H -0.2609 -0.0353 1.3622 0.029 Uiso 1 1 calc R U . . .
C83 C 0.2307(4) -0.05972(19) 1.3311(2) 0.0253(7) Uani 1 1 d . . . . .
H83A H 0.2607 -0.0596 1.3845 0.030 Uiso 1 1 calc R U . . .
C84 C 0.3223(4) -0.0766(2) 1.2843(2) 0.0256(7) Uani 1 1 d . . . . .
H84A H 0.4149 -0.0899 1.3071 0.031 Uiso 1 1 calc R U . . .
Cl2 Cl 0.8754(6) 0.3707(3) 0.1219(4) 0.225(2) Uani 1 1 d . . . . .
Cl1 Cl 0.9210(7) 0.2394(4) 0.1830(4) 0.239(3) Uani 1 1 d . . . . .
C85 C 0.9802(13) 0.3019(6) 0.1319(8) 0.127(4) Uani 1 1 d . . . . .
H85A H 1.0760 0.3152 0.1574 0.152 Uiso 1 1 calc R U . . .
H85B H 0.9855 0.2842 0.0812 0.152 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 1.187(5) . ?
N2 C3 1.159(5) . ?
N4 C29 1.399(5) . ?
N4 C28 1.410(5) . ?
N4 C35 1.447(5) . ?
N3 C9 1.394(4) . ?
N3 C15 1.420(4) . ?
N3 C8 1.423(5) . ?
C1 C2 1.344(5) . ?
C2 C4 1.396(5) . ?
C2 C3 1.501(5) . ?
C4 C5 1.408(5) . ?
C4 C23 1.475(5) . ?
C5 C22 1.381(5) . ?
C5 C6 1.447(5) . ?
C6 C7 1.440(5) . ?
C6 H6A 0.9500 . ?
C7 C8 1.380(5) . ?
C7 H7A 0.9500 . ?
C8 C21 1.395(5) . ?
C9 C14 1.359(5) . ?
C9 C10 1.406(5) . ?
C10 C11 1.394(5) . ?
C10 H10A 0.9500 . ?
C11 C12 1.364(5) . ?
C11 H11A 0.9500 . ?
C12 C13 1.346(5) . ?
C12 H12A 0.9500 . ?
C13 C14 1.366(5) . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9500 . ?
C15 C20 1.391(5) . ?
C15 C16 1.393(5) . ?
C16 C18 1.345(5) . ?
C16 H16A 0.9500 . ?
C17 C19 1.274(6) . ?
C17 C18 1.388(6) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 C20 1.435(5) . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
C21 C22 1.368(5) . ?
C21 H21A 0.9500 . ?
C22 H22A 0.9500 . ?
C23 C24 1.325(5) . ?
C23 H23A 0.9500 . ?
C24 C25 1.472(5) . ?
C24 H24A 0.9500 . ?
C25 C42 1.414(5) . ?
C25 C26 1.419(5) . ?
C26 C27 1.424(5) . ?
C26 H26A 0.9500 . ?
C27 C28 1.438(5) . ?
C27 H27A 0.9500 . ?
C28 C41 1.403(5) . ?
C29 C30 1.351(5) . ?
C29 C34 1.399(5) . ?
C30 C31 1.393(5) . ?
C30 H30A 0.9500 . ?
C31 C32 1.373(5) . ?
C31 H31A 0.9500 . ?
C32 C33 1.423(5) . ?
C32 H32A 0.9500 . ?
C33 C34 1.445(5) . ?
C33 H33A 0.9500 . ?
C34 H34A 0.9500 . ?
C35 C40 1.356(5) . ?
C35 C36 1.365(5) . ?
C36 C37 1.407(5) . ?
C36 H36A 0.9500 . ?
C37 C38 1.385(5) . ?
C37 H37A 0.9500 . ?
C38 C39 1.351(6) . ?
C38 H38A 0.9500 . ?
C39 C40 1.368(5) . ?
C39 H39A 0.9500 . ?
C40 H40A 0.9500 . ?
C41 C42 1.414(5) . ?
C41 H41A 0.9500 . ?
C42 H42A 0.9500 . ?
N5 C43 1.129(5) . ?
N6 C45 1.189(5) . ?
N7 C51 1.405(5) . ?
N7 C50 1.414(5) . ?
N7 C57 1.441(4) . ?
N8 C70 1.389(5) . ?
N8 C71 1.399(5) . ?
N8 C77 1.457(4) . ?
C43 C44 1.487(5) . ?
C44 C45 1.344(5) . ?
C44 C46 1.407(5) . ?
C46 C65 1.397(5) . ?
C46 C47 1.510(5) . ?
C47 C64 1.312(5) . ?
C47 C48 1.437(5) . ?
C48 C49 1.420(5) . ?
C48 H48A 0.9500 . ?
C49 C50 1.406(5) . ?
C49 H49A 0.9500 . ?
C50 C63 1.387(5) . ?
C51 C56 1.344(5) . ?
C51 C52 1.368(5) . ?
C52 C53 1.416(5) . ?
C52 H52A 0.9500 . ?
C53 C54 1.381(5) . ?
C53 H53A 0.9500 . ?
C54 C55 1.342(5) . ?
C54 H54A 0.9500 . ?
C55 C56 1.405(5) . ?
C55 H55A 0.9500 . ?
C56 H56A 0.9500 . ?
C57 C58 1.382(5) . ?
C57 C62 1.395(5) . ?
C58 C59 1.373(5) . ?
C58 H58A 0.9500 . ?
C59 C60 1.392(5) . ?
C59 H59A 0.9500 . ?
C60 C61 1.425(5) . ?
C60 H60A 0.9500 . ?
C61 C62 1.403(5) . ?
C61 H61A 0.9500 . ?
C62 H62A 0.9500 . ?
C63 C64 1.308(5) . ?
C63 H63A 0.9500 . ?
C64 H64A 0.9500 . ?
C65 C66 1.393(5) . ?
C65 H65A 0.9500 . ?
C66 C67 1.395(5) . ?
C66 H66A 0.9500 . ?
C67 C84 1.380(5) . ?
C67 C68 1.410(5) . ?
C68 C69 1.333(5) . ?
C68 H68A 0.9500 . ?
C69 C70 1.387(5) . ?
C69 H69A 0.9500 . ?
C70 C83 1.404(5) . ?
C71 C76 1.381(5) . ?
C71 C72 1.415(5) . ?
C72 C73 1.382(5) . ?
C72 H72A 0.9500 . ?
C73 C74 1.322(5) . ?
C73 H73A 0.9500 . ?
C74 C75 1.290(5) . ?
C74 H74A 0.9500 . ?
C75 C76 1.500(5) . ?
C75 H75A 0.9500 . ?
C76 H76A 0.9500 . ?
C77 C82 1.385(5) . ?
C77 C78 1.394(5) . ?
C78 C79 1.362(5) . ?
C78 H78A 0.9500 . ?
C79 C80 1.398(5) . ?
C79 H79A 0.9500 . ?
C80 C81 1.355(5) . ?
C80 H80A 0.9500 . ?
C81 C82 1.408(5) . ?
C81 H81A 0.9500 . ?
C82 H82A 0.9500 . ?
C83 C84 1.385(5) . ?
C83 H83A 0.9500 . ?
C84 H84A 0.9500 . ?
Cl2 C85 1.689(13) . ?
Cl1 C85 1.710(13) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?

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
C29 N4 C28 121.2(3) . . ?
C29 N4 C35 118.3(3) . . ?
C28 N4 C35 120.3(3) . . ?
C9 N3 C15 121.4(3) . . ?
C9 N3 C8 121.1(3) . . ?
C15 N3 C8 117.3(3) . . ?
N1 C1 C2 176.0(4) . . ?
C1 C2 C4 127.4(3) . . ?
C1 C2 C3 113.6(3) . . ?
C4 C2 C3 118.9(3) . . ?
N2 C3 C2 176.4(4) . . ?
C2 C4 C5 126.6(3) . . ?
C2 C4 C23 117.2(3) . . ?
C5 C4 C23 116.2(3) . . ?
C22 C5 C4 128.2(3) . . ?
C22 C5 C6 117.3(3) . . ?
C4 C5 C6 114.3(3) . . ?
C7 C6 C5 118.4(3) . . ?
C7 C6 H6A 120.8 . . ?
C5 C6 H6A 120.8 . . ?
C8 C7 C6 119.7(3) . . ?
C8 C7 H7A 120.1 . . ?
C6 C7 H7A 120.1 . . ?
C7 C8 C21 121.6(3) . . ?
C7 C8 N3 119.0(3) . . ?
C21 C8 N3 119.4(3) . . ?
C14 C9 N3 123.3(3) . . ?
C14 C9 C10 116.5(3) . . ?
N3 C9 C10 120.1(3) . . ?
C11 C10 C9 120.4(3) . . ?
C11 C10 H10A 119.8 . . ?
C9 C10 H10A 119.8 . . ?
C12 C11 C10 119.7(4) . . ?
C12 C11 H11A 120.2 . . ?
C10 C11 H11A 120.2 . . ?
C13 C12 C11 120.1(4) . . ?
C13 C12 H12A 119.9 . . ?
C11 C12 H12A 119.9 . . ?
C12 C13 C14 120.3(4) . . ?
C12 C13 H13A 119.9 . . ?
C14 C13 H13A 119.9 . . ?
C9 C14 C13 122.8(3) . . ?
C9 C14 H14A 118.6 . . ?
C13 C14 H14A 118.6 . . ?
C20 C15 C16 116.8(3) . . ?
C20 C15 N3 120.9(3) . . ?
C16 C15 N3 121.7(3) . . ?
C18 C16 C15 123.1(4) . . ?
C18 C16 H16A 118.5 . . ?
C15 C16 H16A 118.5 . . ?
C19 C17 C18 115.7(4) . . ?
C19 C17 H17A 122.1 . . ?
C18 C17 H17A 122.1 . . ?
C16 C18 C17 120.9(4) . . ?
C16 C18 H18A 119.6 . . ?
C17 C18 H18A 119.6 . . ?
C17 C19 C20 128.0(4) . . ?
C17 C19 H19A 116.0 . . ?
C20 C19 H19A 116.0 . . ?
C15 C20 C19 115.1(3) . . ?
C15 C20 H20A 122.4 . . ?
C19 C20 H20A 122.4 . . ?
C22 C21 C8 118.3(3) . . ?
C22 C21 H21A 120.8 . . ?
C8 C21 H21A 120.8 . . ?
C21 C22 C5 124.5(3) . . ?
C21 C22 H22A 117.7 . . ?
C5 C22 H22A 117.7 . . ?
C24 C23 C4 123.4(3) . . ?
C24 C23 H23A 118.3 . . ?
C4 C23 H23A 118.3 . . ?
C23 C24 C25 127.9(3) . . ?
C23 C24 H24A 116.1 . . ?
C25 C24 H24A 116.1 . . ?
C42 C25 C26 122.1(3) . . ?
C42 C25 C24 117.2(3) . . ?
C26 C25 C24 120.3(3) . . ?
C25 C26 C27 117.5(3) . . ?
C25 C26 H26A 121.3 . . ?
C27 C26 H26A 121.3 . . ?
C26 C27 C28 120.4(3) . . ?
C26 C27 H27A 119.8 . . ?
C28 C27 H27A 119.8 . . ?
C41 C28 N4 121.7(3) . . ?
C41 C28 C27 119.8(3) . . ?
N4 C28 C27 118.4(3) . . ?
C30 C29 N4 120.0(3) . . ?
C30 C29 C34 124.0(4) . . ?
N4 C29 C34 116.1(3) . . ?
C29 C30 C31 118.7(4) . . ?
C29 C30 H30A 120.7 . . ?
C31 C30 H30A 120.7 . . ?
C32 C31 C30 121.8(4) . . ?
C32 C31 H31A 119.1 . . ?
C30 C31 H31A 119.1 . . ?
C31 C32 C33 119.9(3) . . ?
C31 C32 H32A 120.1 . . ?
C33 C32 H32A 120.1 . . ?
C32 C33 C34 118.7(3) . . ?
C32 C33 H33A 120.7 . . ?
C34 C33 H33A 120.7 . . ?
C29 C34 C33 117.1(4) . . ?
C29 C34 H34A 121.5 . . ?
C33 C34 H34A 121.5 . . ?
C40 C35 C36 121.4(3) . . ?
C40 C35 N4 117.8(3) . . ?
C36 C35 N4 120.8(3) . . ?
C35 C36 C37 119.0(3) . . ?
C35 C36 H36A 120.5 . . ?
C37 C36 H36A 120.5 . . ?
C38 C37 C36 116.6(4) . . ?
C38 C37 H37A 121.7 . . ?
C36 C37 H37A 121.7 . . ?
C39 C38 C37 124.1(4) . . ?
C39 C38 H38A 118.0 . . ?
C37 C38 H38A 118.0 . . ?
C38 C39 C40 117.0(4) . . ?
C38 C39 H39A 121.5 . . ?
C40 C39 H39A 121.5 . . ?
C35 C40 C39 121.3(4) . . ?
C35 C40 H40A 119.3 . . ?
C39 C40 H40A 119.3 . . ?
C28 C41 C42 119.9(3) . . ?
C28 C41 H41A 120.0 . . ?
C42 C41 H41A 120.0 . . ?
C41 C42 C25 119.3(3) . . ?
C41 C42 H42A 120.3 . . ?
C25 C42 H42A 120.3 . . ?
C51 N7 C50 121.1(3) . . ?
C51 N7 C57 120.9(3) . . ?
C50 N7 C57 118.0(3) . . ?
C70 N8 C71 121.9(3) . . ?
C70 N8 C77 120.0(3) . . ?
C71 N8 C77 117.8(3) . . ?
N5 C43 C44 178.3(4) . . ?
C45 C44 C46 127.9(3) . . ?
C45 C44 C43 115.1(3) . . ?
C46 C44 C43 117.1(3) . . ?
N6 C45 C44 178.7(4) . . ?
C65 C46 C44 119.4(3) . . ?
C65 C46 C47 125.0(3) . . ?
C44 C46 C47 115.6(3) . . ?
C64 C47 C48 121.6(3) . . ?
C64 C47 C46 124.1(3) . . ?
C48 C47 C46 114.2(3) . . ?
C49 C48 C47 116.4(3) . . ?
C49 C48 H48A 121.8 . . ?
C47 C48 H48A 121.8 . . ?
C50 C49 C48 119.2(3) . . ?
C50 C49 H49A 120.4 . . ?
C48 C49 H49A 120.4 . . ?
C63 C50 C49 118.5(3) . . ?
C63 C50 N7 121.1(3) . . ?
C49 C50 N7 120.3(3) . . ?
C56 C51 C52 120.4(4) . . ?
C56 C51 N7 120.3(3) . . ?
C52 C51 N7 119.1(3) . . ?
C51 C52 C53 119.7(3) . . ?
C51 C52 H52A 120.2 . . ?
C53 C52 H52A 120.2 . . ?
C54 C53 C52 119.3(4) . . ?
C54 C53 H53A 120.4 . . ?
C52 C53 H53A 120.4 . . ?
C55 C54 C53 119.4(3) . . ?
C55 C54 H54A 120.3 . . ?
C53 C54 H54A 120.3 . . ?
C54 C55 C56 121.5(4) . . ?
C54 C55 H55A 119.3 . . ?
C56 C55 H55A 119.3 . . ?
C51 C56 C55 119.5(4) . . ?
C51 C56 H56A 120.2 . . ?
C55 C56 H56A 120.2 . . ?
C58 C57 C62 120.2(3) . . ?
C58 C57 N7 120.1(3) . . ?
C62 C57 N7 119.5(3) . . ?
C59 C58 C57 120.9(4) . . ?
C59 C58 H58A 119.6 . . ?
C57 C58 H58A 119.6 . . ?
C58 C59 C60 121.0(3) . . ?
C58 C59 H59A 119.5 . . ?
C60 C59 H59A 119.5 . . ?
C59 C60 C61 118.3(3) . . ?
C59 C60 H60A 120.9 . . ?
C61 C60 H60A 120.9 . . ?
C62 C61 C60 120.2(3) . . ?
C62 C61 H61A 119.9 . . ?
C60 C61 H61A 119.9 . . ?
C57 C62 C61 119.2(3) . . ?
C57 C62 H62A 120.4 . . ?
C61 C62 H62A 120.4 . . ?
C64 C63 C50 122.3(4) . . ?
C64 C63 H63A 118.8 . . ?
C50 C63 H63A 118.8 . . ?
C63 C64 C47 121.9(4) . . ?
C63 C64 H64A 119.0 . . ?
C47 C64 H64A 119.0 . . ?
C66 C65 C46 122.7(3) . . ?
C66 C65 H65A 118.6 . . ?
C46 C65 H65A 118.6 . . ?
C65 C66 C67 127.2(3) . . ?
C65 C66 H66A 116.4 . . ?
C67 C66 H66A 116.4 . . ?
C84 C67 C66 123.3(3) . . ?
C84 C67 C68 115.0(3) . . ?
C66 C67 C68 121.8(3) . . ?
C69 C68 C67 123.5(3) . . ?
C69 C68 H68A 118.3 . . ?
C67 C68 H68A 118.3 . . ?
C68 C69 C70 120.4(3) . . ?
C68 C69 H69A 119.8 . . ?
C70 C69 H69A 119.8 . . ?
C69 C70 N8 121.8(3) . . ?
C69 C70 C83 119.0(3) . . ?
N8 C70 C83 119.2(3) . . ?
C76 C71 N8 124.8(3) . . ?
C76 C71 C72 114.3(3) . . ?
N8 C71 C72 121.0(3) . . ?
C73 C72 C71 122.2(3) . . ?
C73 C72 H72A 118.9 . . ?
C71 C72 H72A 118.9 . . ?
C74 C73 C72 126.3(4) . . ?
C74 C73 H73A 116.8 . . ?
C72 C73 H73A 116.8 . . ?
C75 C74 C73 112.2(4) . . ?
C75 C74 H74A 123.9 . . ?
C73 C74 H74A 123.9 . . ?
C74 C75 C76 128.4(4) . . ?
C74 C75 H75A 115.8 . . ?
C76 C75 H75A 115.8 . . ?
C71 C76 C75 116.4(3) . . ?
C71 C76 H76A 121.8 . . ?
C75 C76 H76A 121.8 . . ?
C82 C77 C78 119.6(3) . . ?
C82 C77 N8 119.1(3) . . ?
C78 C77 N8 121.2(3) . . ?
C79 C78 C77 121.2(3) . . ?
C79 C78 H78A 119.4 . . ?
C77 C78 H78A 119.4 . . ?
C78 C79 C80 120.3(4) . . ?
C78 C79 H79A 119.8 . . ?
C80 C79 H79A 119.8 . . ?
C81 C80 C79 118.2(3) . . ?
C81 C80 H80A 120.9 . . ?
C79 C80 H80A 120.9 . . ?
C80 C81 C82 123.0(4) . . ?
C80 C81 H81A 118.5 . . ?
C82 C81 H81A 118.5 . . ?
C77 C82 C81 117.6(3) . . ?
C77 C82 H82A 121.2 . . ?
C81 C82 H82A 121.2 . . ?
C84 C83 C70 118.2(3) . . ?
C84 C83 H83A 120.9 . . ?
C70 C83 H83A 120.9 . . ?
C67 C84 C83 123.6(3) . . ?
C67 C84 H84A 118.2 . . ?
C83 C84 H84A 118.2 . . ?
Cl2 C85 Cl1 112.3(8) . . ?
Cl2 C85 H85A 109.1 . . ?
Cl1 C85 H85A 109.1 . . ?
Cl2 C85 H85B 109.1 . . ?
Cl1 C85 H85B 109.1 . . ?
H85A C85 H85B 107.9 . . ?

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
C1 C2 C4 C5 -178.6(4) . . . . ?
C3 C2 C4 C5 -2.8(6) . . . . ?
C1 C2 C4 C23 3.0(6) . . . . ?
C3 C2 C4 C23 178.7(3) . . . . ?
C2 C4 C5 C22 125.9(4) . . . . ?
C23 C4 C5 C22 -55.7(5) . . . . ?
C2 C4 C5 C6 -49.5(5) . . . . ?
C23 C4 C5 C6 128.9(3) . . . . ?
C22 C5 C6 C7 0.4(5) . . . . ?
C4 C5 C6 C7 176.3(3) . . . . ?
C5 C6 C7 C8 -2.3(5) . . . . ?
C6 C7 C8 C21 2.0(6) . . . . ?
C6 C7 C8 N3 -177.2(3) . . . . ?
C9 N3 C8 C7 -133.9(4) . . . . ?
C15 N3 C8 C7 41.1(5) . . . . ?
C9 N3 C8 C21 46.9(5) . . . . ?
C15 N3 C8 C21 -138.1(4) . . . . ?
C15 N3 C9 C14 -144.5(4) . . . . ?
C8 N3 C9 C14 30.3(6) . . . . ?
C15 N3 C9 C10 38.8(5) . . . . ?
C8 N3 C9 C10 -146.4(4) . . . . ?
C14 C9 C10 C11 4.2(5) . . . . ?
N3 C9 C10 C11 -178.9(3) . . . . ?
C9 C10 C11 C12 -4.1(6) . . . . ?
C10 C11 C12 C13 0.8(6) . . . . ?
C11 C12 C13 C14 2.4(6) . . . . ?
N3 C9 C14 C13 -177.8(4) . . . . ?
C10 C9 C14 C13 -1.0(6) . . . . ?
C12 C13 C14 C9 -2.3(6) . . . . ?
C9 N3 C15 C20 34.7(5) . . . . ?
C8 N3 C15 C20 -140.3(4) . . . . ?
C9 N3 C15 C16 -136.1(4) . . . . ?
C8 N3 C15 C16 48.9(5) . . . . ?
C20 C15 C16 C18 7.8(6) . . . . ?
N3 C15 C16 C18 179.0(4) . . . . ?
C15 C16 C18 C17 -6.7(6) . . . . ?
C19 C17 C18 C16 1.7(6) . . . . ?
C18 C17 C19 C20 1.8(6) . . . . ?
C16 C15 C20 C19 -4.2(5) . . . . ?
N3 C15 C20 C19 -175.5(3) . . . . ?
C17 C19 C20 C15 -0.4(6) . . . . ?
C7 C8 C21 C22 0.3(5) . . . . ?
N3 C8 C21 C22 179.5(3) . . . . ?
C8 C21 C22 C5 -2.5(6) . . . . ?
C4 C5 C22 C21 -173.2(4) . . . . ?
C6 C5 C22 C21 2.1(6) . . . . ?
C2 C4 C23 C24 161.9(4) . . . . ?
C5 C4 C23 C24 -16.7(5) . . . . ?
C4 C23 C24 C25 172.2(4) . . . . ?
C23 C24 C25 C42 179.2(4) . . . . ?
C23 C24 C25 C26 5.6(6) . . . . ?
C42 C25 C26 C27 5.8(6) . . . . ?
C24 C25 C26 C27 179.0(4) . . . . ?
C25 C26 C27 C28 1.0(6) . . . . ?
C29 N4 C28 C41 -163.4(4) . . . . ?
C35 N4 C28 C41 21.8(6) . . . . ?
C29 N4 C28 C27 13.5(6) . . . . ?
C35 N4 C28 C27 -161.3(3) . . . . ?
C26 C27 C28 C41 -8.6(6) . . . . ?
C26 C27 C28 N4 174.4(3) . . . . ?
C28 N4 C29 C30 -126.4(4) . . . . ?
C35 N4 C29 C30 48.4(5) . . . . ?
C28 N4 C29 C34 52.9(5) . . . . ?
C35 N4 C29 C34 -132.3(4) . . . . ?
N4 C29 C30 C31 -180.0(3) . . . . ?
C34 C29 C30 C31 0.7(6) . . . . ?
C29 C30 C31 C32 -1.8(6) . . . . ?
C30 C31 C32 C33 1.5(6) . . . . ?
C31 C32 C33 C34 -0.1(5) . . . . ?
C30 C29 C34 C33 0.6(6) . . . . ?
N4 C29 C34 C33 -178.8(3) . . . . ?
C32 C33 C34 C29 -0.9(5) . . . . ?
C29 N4 C35 C40 48.7(5) . . . . ?
C28 N4 C35 C40 -136.4(4) . . . . ?
C29 N4 C35 C36 -131.6(4) . . . . ?
C28 N4 C35 C36 43.3(5) . . . . ?
C40 C35 C36 C37 -0.6(6) . . . . ?
N4 C35 C36 C37 179.7(3) . . . . ?
C35 C36 C37 C38 -2.4(6) . . . . ?
C36 C37 C38 C39 7.4(6) . . . . ?
C37 C38 C39 C40 -9.1(6) . . . . ?
C36 C35 C40 C39 -1.1(6) . . . . ?
N4 C35 C40 C39 178.7(4) . . . . ?
C38 C39 C40 C35 5.6(6) . . . . ?
N4 C28 C41 C42 -173.6(3) . . . . ?
C27 C28 C41 C42 9.5(6) . . . . ?
C28 C41 C42 C25 -2.9(6) . . . . ?
C26 C25 C42 C41 -4.9(6) . . . . ?
C24 C25 C42 C41 -178.4(3) . . . . ?
C45 C44 C46 C65 -174.9(4) . . . . ?
C43 C44 C46 C65 4.8(5) . . . . ?
C45 C44 C46 C47 3.1(6) . . . . ?
C43 C44 C46 C47 -177.3(3) . . . . ?
C65 C46 C47 C64 -134.5(4) . . . . ?
C44 C46 C47 C64 47.6(5) . . . . ?
C65 C46 C47 C48 47.2(5) . . . . ?
C44 C46 C47 C48 -130.6(4) . . . . ?
C64 C47 C48 C49 0.7(5) . . . . ?
C46 C47 C48 C49 179.0(3) . . . . ?
C47 C48 C49 C50 0.3(5) . . . . ?
C48 C49 C50 C63 0.4(5) . . . . ?
C48 C49 C50 N7 -177.3(3) . . . . ?
C51 N7 C50 C63 -41.2(5) . . . . ?
C57 N7 C50 C63 137.5(4) . . . . ?
C51 N7 C50 C49 136.4(4) . . . . ?
C57 N7 C50 C49 -44.9(5) . . . . ?
C50 N7 C51 C56 -31.3(5) . . . . ?
C57 N7 C51 C56 150.0(4) . . . . ?
C50 N7 C51 C52 144.4(4) . . . . ?
C57 N7 C51 C52 -34.3(5) . . . . ?
C56 C51 C52 C53 -3.9(6) . . . . ?
N7 C51 C52 C53 -179.6(3) . . . . ?
C51 C52 C53 C54 1.7(6) . . . . ?
C52 C53 C54 C55 -0.7(6) . . . . ?
C53 C54 C55 C56 1.8(6) . . . . ?
C52 C51 C56 C55 4.9(6) . . . . ?
N7 C51 C56 C55 -179.5(3) . . . . ?
C54 C55 C56 C51 -3.9(6) . . . . ?
C51 N7 C57 C58 -46.5(5) . . . . ?
C50 N7 C57 C58 134.8(4) . . . . ?
C51 N7 C57 C62 139.2(4) . . . . ?
C50 N7 C57 C62 -39.5(5) . . . . ?
C62 C57 C58 C59 -4.6(6) . . . . ?
N7 C57 C58 C59 -178.9(3) . . . . ?
C57 C58 C59 C60 2.9(6) . . . . ?
C58 C59 C60 C61 0.5(6) . . . . ?
C59 C60 C61 C62 -2.2(6) . . . . ?
C58 C57 C62 C61 2.9(6) . . . . ?
N7 C57 C62 C61 177.1(3) . . . . ?
C60 C61 C62 C57 0.6(6) . . . . ?
C49 C50 C63 C64 -2.2(6) . . . . ?
N7 C50 C63 C64 175.5(4) . . . . ?
C50 C63 C64 C47 3.3(6) . . . . ?
C48 C47 C64 C63 -2.6(6) . . . . ?
C46 C47 C64 C63 179.3(4) . . . . ?
C44 C46 C65 C66 -165.0(4) . . . . ?
C47 C46 C65 C66 17.2(6) . . . . ?
C46 C65 C66 C67 177.6(4) . . . . ?
C65 C66 C67 C84 5.4(6) . . . . ?
C65 C66 C67 C68 -176.1(4) . . . . ?
C84 C67 C68 C69 1.9(6) . . . . ?
C66 C67 C68 C69 -176.6(4) . . . . ?
C67 C68 C69 C70 3.0(6) . . . . ?
C68 C69 C70 N8 176.6(4) . . . . ?
C68 C69 C70 C83 -5.2(6) . . . . ?
C71 N8 C70 C69 158.9(4) . . . . ?
C77 N8 C70 C69 -26.5(5) . . . . ?
C71 N8 C70 C83 -19.3(5) . . . . ?
C77 N8 C70 C83 155.3(3) . . . . ?
C70 N8 C71 C76 -52.6(5) . . . . ?
C77 N8 C71 C76 132.7(4) . . . . ?
C70 N8 C71 C72 126.9(4) . . . . ?
C77 N8 C71 C72 -47.9(5) . . . . ?
C76 C71 C72 C73 1.2(5) . . . . ?
N8 C71 C72 C73 -178.3(3) . . . . ?
C71 C72 C73 C74 3.8(6) . . . . ?
C72 C73 C74 C75 -5.8(6) . . . . ?
C73 C74 C75 C76 3.3(6) . . . . ?
N8 C71 C76 C75 176.2(3) . . . . ?
C72 C71 C76 C75 -3.3(5) . . . . ?
C74 C75 C76 C71 1.2(6) . . . . ?
C70 N8 C77 C82 139.5(4) . . . . ?
C71 N8 C77 C82 -45.7(5) . . . . ?
C70 N8 C77 C78 -43.6(5) . . . . ?
C71 N8 C77 C78 131.3(4) . . . . ?
C82 C77 C78 C79 -0.7(6) . . . . ?
N8 C77 C78 C79 -177.6(3) . . . . ?
C77 C78 C79 C80 -0.2(6) . . . . ?
C78 C79 C80 C81 1.6(6) . . . . ?
C79 C80 C81 C82 -2.1(6) . . . . ?
C78 C77 C82 C81 0.2(5) . . . . ?
N8 C77 C82 C81 177.2(3) . . . . ?
C80 C81 C82 C77 1.2(6) . . . . ?
C69 C70 C83 C84 2.5(5) . . . . ?
N8 C70 C83 C84 -179.2(3) . . . . ?
C66 C67 C84 C83 173.8(4) . . . . ?
C68 C67 C84 C83 -4.7(6) . . . . ?
C70 C83 C84 C67 2.6(6) . . . . ?

_refine_diff_density_max         0.631
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.064

_shelxl_version_number           2013-4



####################################################################### 
# 
# 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_wk262
_database_code_depnum_ccdc_archive 'CCDC 1830877'
loop_
_audit_author_name
_audit_author_address
'Werner Kraus'
;Bundesanstalt f?r Materialforschung und ?pr?fung (BAM)
Germany
;
_audit_update_record             
;
2018-03-19 deposited with the CCDC.	2020-06-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H30 N4'
_chemical_formula_weight         518.64

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'

_symmetry_cell_setting           Orthorhombic'
_symmetry_space_group_name_H-M   Pbca
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   12.7624(4)
_cell_length_b                   14.2194(4)
_cell_length_c                   30.1474(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5471.0(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9979
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      28.18

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_F_000             2192
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    0.075
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1781
_exptl_absorpt_correction_T_max  0.3029
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43876
_diffrn_reflns_av_unetI/netI     0.0583
_diffrn_reflns_av_R_equivalents  0.1012
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         2.248
_diffrn_reflns_theta_max         28.314
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6764
_reflns_number_gt                4629
_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.
 
 _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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0397P)²+3.9099P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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         6764
_refine_ls_number_parameters     361
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1071
_refine_ls_R_factor_gt           0.0656
_refine_ls_wR_factor_ref         0.1376
_refine_ls_wR_factor_gt          0.1216
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.000
_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 1.23747(14) -0.16322(14) 0.62743(6) 0.0373(5) Uani 1 1 d . . . . .
N2 N 1.10472(14) 0.03590(14) 0.53628(6) 0.0354(4) Uani 1 1 d . . . . .
N3 N 0.91729(14) -0.38554(11) 0.74562(5) 0.0292(4) Uani 1 1 d . . . . .
N4 N 0.45585(13) 0.15471(12) 0.53612(5) 0.0271(4) Uani 1 1 d . . . . .
C1 C 1.16127(15) -0.13219(14) 0.61401(6) 0.0256(4) Uani 1 1 d . . . . .
C2 C 1.06909(14) -0.09202(13) 0.59510(6) 0.0214(4) Uani 1 1 d . . . . .
C3 C 1.08829(15) -0.02047(14) 0.56254(6) 0.0249(4) Uani 1 1 d . . . . .
C4 C 0.96812(15) -0.12072(13) 0.60552(6) 0.0194(4) Uani 1 1 d . . . . .
C5 C 0.95310(14) -0.18931(13) 0.64169(6) 0.0186(4) Uani 1 1 d . . . . .
C6 C 1.00692(14) -0.18000(13) 0.68184(6) 0.0218(4) Uani 1 1 d . . . . .
H6A H 1.0519 -0.1275 0.6861 0.026 Uiso 1 1 calc R U . . .
C7 C 0.99649(15) -0.24492(14) 0.71541(6) 0.0224(4) Uani 1 1 d . . . . .
H7A H 1.0345 -0.2366 0.7422 0.027 Uiso 1 1 calc R U . . .
C8 C 0.93073(15) -0.32290(13) 0.71055(6) 0.0207(4) Uani 1 1 d . . . . .
C9 C 0.87706(15) -0.33318(13) 0.67031(6) 0.0218(4) Uani 1 1 d . . . . .
H9A H 0.8328 -0.3861 0.6659 0.026 Uiso 1 1 calc R U . . .
C10 C 0.88771(14) -0.26748(13) 0.63706(6) 0.0199(4) Uani 1 1 d . . . . .
H10A H 0.8496 -0.2755 0.6103 0.024 Uiso 1 1 calc R U . . .
C11 C 0.86451(16) -0.47330(14) 0.74082(6) 0.0255(4) Uani 1 1 d . . . . .
C12 C 0.78217(17) -0.49488(16) 0.76905(7) 0.0348(5) Uani 1 1 d . . . . .
H12A H 0.7601 -0.4508 0.7908 0.042 Uiso 1 1 calc R U . . .
C13 C 0.73239(18) -0.58078(17) 0.76537(8) 0.0410(6) Uani 1 1 d . . . . .
H13A H 0.6765 -0.5958 0.7849 0.049 Uiso 1 1 calc R U . . .
C15 C 0.84512(19) -0.62358(15) 0.70581(7) 0.0355(5) Uani 1 1 d . . . . .
H15A H 0.8665 -0.6678 0.6840 0.043 Uiso 1 1 calc R U . . .
C14 C 0.76292(19) -0.64461(16) 0.73375(8) 0.0400(6) Uani 1 1 d . . . . .
H14A H 0.7275 -0.7031 0.7311 0.048 Uiso 1 1 calc R U . . .
C16 C 0.89668(17) -0.53807(14) 0.70944(6) 0.0292(5) Uani 1 1 d . . . . .
H16A H 0.9539 -0.5240 0.6904 0.035 Uiso 1 1 calc R U . . .
C17 C 0.96179(16) -0.36615(14) 0.78851(6) 0.0238(4) Uani 1 1 d . . . . .
C18 C 1.05085(17) -0.41336(15) 0.80184(7) 0.0324(5) Uani 1 1 d . . . . .
H18A H 1.0832 -0.4577 0.7826 0.039 Uiso 1 1 calc R U . . .
C19 C 1.09298(17) -0.39572(17) 0.84357(7) 0.0383(6) Uani 1 1 d . . . . .
H19A H 1.1543 -0.4281 0.8529 0.046 Uiso 1 1 calc R U . . .
C20 C 1.04623(18) -0.33173(18) 0.87133(7) 0.0390(6) Uani 1 1 d . . . . .
H20A H 1.0753 -0.3199 0.8998 0.047 Uiso 1 1 calc R U . . .
C21 C 0.95737(18) -0.28463(17) 0.85802(7) 0.0375(5) Uani 1 1 d . . . . .
H21A H 0.9253 -0.2403 0.8773 0.045 Uiso 1 1 calc R U . . .
C22 C 0.91477(17) -0.30193(15) 0.81656(6) 0.0295(5) Uani 1 1 d . . . . .
H22A H 0.8533 -0.2697 0.8074 0.035 Uiso 1 1 calc R U . . .
C23 C 0.88238(15) -0.08009(13) 0.58177(6) 0.0215(4) Uani 1 1 d . . . . .
H23A H 0.8985 -0.0479 0.5550 0.026 Uiso 1 1 calc R U . . .
C24 C 0.78046(14) -0.08335(13) 0.59390(6) 0.0213(4) Uani 1 1 d . . . . .
H24A H 0.7621 -0.1266 0.6166 0.026 Uiso 1 1 calc R U . . .
C25 C 0.69750(14) -0.02755(13) 0.57559(6) 0.0204(4) Uani 1 1 d . . . . .
C26 C 0.71487(14) 0.04644(13) 0.54537(6) 0.0216(4) Uani 1 1 d . . . . .
H26A H 0.7834 0.0550 0.5338 0.026 Uiso 1 1 calc R U . . .
C27 C 0.63714(15) 0.10649(14) 0.53201(6) 0.0226(4) Uani 1 1 d . . . . .
C28 C 0.65999(16) 0.18968(15) 0.50257(7) 0.0303(5) Uani 1 1 d . . . . .
H28A H 0.7200 0.1747 0.4830 0.036 Uiso 1 1 calc R U . . .
H28B H 0.6796 0.2443 0.5211 0.036 Uiso 1 1 calc R U . . .
C29 C 0.56609(17) 0.21468(15) 0.47459(7) 0.0319(5) Uani 1 1 d . . . . .
H29A H 0.5808 0.2730 0.4578 0.038 Uiso 1 1 calc R U . . .
H29B H 0.5525 0.1636 0.4530 0.038 Uiso 1 1 calc R U . . .
C30 C 0.47062(17) 0.22898(15) 0.50317(7) 0.0329(5) Uani 1 1 d . . . . .
H30A H 0.4768 0.2901 0.5187 0.039 Uiso 1 1 calc R U . . .
H30B H 0.4079 0.2318 0.4839 0.039 Uiso 1 1 calc R U . . .
C31 C 0.53319(14) 0.09370(13) 0.54789(6) 0.0213(4) Uani 1 1 d . . . . .
C32 C 0.51277(14) 0.01821(14) 0.57740(6) 0.0226(4) Uani 1 1 d . . . . .
C33 C 0.59380(15) -0.03859(13) 0.59054(6) 0.0225(4) Uani 1 1 d . . . . .
H33A H 0.5792 -0.0880 0.6108 0.027 Uiso 1 1 calc R U . . .
C34 C 0.35023(16) 0.14789(16) 0.55442(7) 0.0330(5) Uani 1 1 d . . . . .
H34A H 0.3053 0.1121 0.5336 0.040 Uiso 1 1 calc R U . . .
H34B H 0.3204 0.2118 0.5575 0.040 Uiso 1 1 calc R U . . .
C35 C 0.34937(16) 0.10011(15) 0.59896(7) 0.0317(5) Uani 1 1 d . . . . .
H35A H 0.2763 0.0914 0.6091 0.038 Uiso 1 1 calc R U . . .
H35B H 0.3865 0.1395 0.6210 0.038 Uiso 1 1 calc R U . . .
C36 C 0.40302(16) 0.00571(15) 0.59495(8) 0.0330(5) Uani 1 1 d . . . . .
H36A H 0.4056 -0.0251 0.6244 0.040 Uiso 1 1 calc R U . . .
H36B H 0.3626 -0.0352 0.5746 0.040 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 1.142(3) . ?
N2 C3 1.146(3) . ?
N3 C8 1.393(2) . ?
N3 C11 1.425(2) . ?
N3 C17 1.439(2) . ?
N4 C31 1.361(2) . ?
N4 C34 1.460(3) . ?
N4 C30 1.462(3) . ?
C1 C2 1.427(3) . ?
C2 C4 1.388(3) . ?
C2 C3 1.435(3) . ?
C4 C23 1.430(3) . ?
C4 C5 1.475(2) . ?
C5 C10 1.397(3) . ?
C5 C6 1.398(2) . ?
C6 C7 1.376(3) . ?
C6 H6A 0.9500 . ?
C7 C8 1.398(3) . ?
C7 H7A 0.9500 . ?
C8 C9 1.401(3) . ?
C9 C10 1.377(3) . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9500 . ?
C11 C16 1.383(3) . ?
C11 C12 1.386(3) . ?
C12 C13 1.381(3) . ?
C12 H12A 0.9500 . ?
C13 C14 1.373(3) . ?
C13 H13A 0.9500 . ?
C15 C14 1.378(3) . ?
C15 C16 1.387(3) . ?
C15 H15A 0.9500 . ?
C14 H14A 0.9500 . ?
C16 H16A 0.9500 . ?
C17 C18 1.380(3) . ?
C17 C22 1.382(3) . ?
C18 C19 1.391(3) . ?
C18 H18A 0.9500 . ?
C19 C20 1.373(3) . ?
C19 H19A 0.9500 . ?
C20 C21 1.377(3) . ?
C20 H20A 0.9500 . ?
C21 C22 1.385(3) . ?
C21 H21A 0.9500 . ?
C22 H22A 0.9500 . ?
C23 C24 1.352(3) . ?
C23 H23A 0.9500 . ?
C24 C25 1.434(3) . ?
C24 H24A 0.9500 . ?
C25 C33 1.407(3) . ?
C25 C26 1.409(3) . ?
C26 C27 1.369(3) . ?
C26 H26A 0.9500 . ?
C27 C31 1.422(3) . ?
C27 C28 1.507(3) . ?
C28 C29 1.508(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.506(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.418(3) . ?
C32 C33 1.371(3) . ?
C32 C36 1.508(3) . ?
C33 H33A 0.9500 . ?
C34 C35 1.505(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.512(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?

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
C8 N3 C11 122.75(15) . . ?
C8 N3 C17 120.72(16) . . ?
C11 N3 C17 116.45(15) . . ?
C31 N4 C34 121.92(17) . . ?
C31 N4 C30 122.95(17) . . ?
C34 N4 C30 115.08(16) . . ?
N1 C1 C2 176.9(2) . . ?
C4 C2 C1 123.89(17) . . ?
C4 C2 C3 121.46(17) . . ?
C1 C2 C3 114.61(16) . . ?
N2 C3 C2 179.0(2) . . ?
C2 C4 C23 118.60(16) . . ?
C2 C4 C5 118.83(16) . . ?
C23 C4 C5 122.53(17) . . ?
C10 C5 C6 117.09(16) . . ?
C10 C5 C4 121.99(16) . . ?
C6 C5 C4 120.90(17) . . ?
C7 C6 C5 121.71(17) . . ?
C7 C6 H6A 119.1 . . ?
C5 C6 H6A 119.1 . . ?
C6 C7 C8 120.87(17) . . ?
C6 C7 H7A 119.6 . . ?
C8 C7 H7A 119.6 . . ?
N3 C8 C7 120.10(16) . . ?
N3 C8 C9 122.03(17) . . ?
C7 C8 C9 117.84(16) . . ?
C10 C9 C8 120.75(17) . . ?
C10 C9 H9A 119.6 . . ?
C8 C9 H9A 119.6 . . ?
C9 C10 C5 121.74(17) . . ?
C9 C10 H10A 119.1 . . ?
C5 C10 H10A 119.1 . . ?
C16 C11 C12 119.84(19) . . ?
C16 C11 N3 120.81(18) . . ?
C12 C11 N3 119.32(19) . . ?
C13 C12 C11 119.7(2) . . ?
C13 C12 H12A 120.2 . . ?
C11 C12 H12A 120.2 . . ?
C14 C13 C12 120.7(2) . . ?
C14 C13 H13A 119.7 . . ?
C12 C13 H13A 119.7 . . ?
C14 C15 C16 120.2(2) . . ?
C14 C15 H15A 119.9 . . ?
C16 C15 H15A 119.9 . . ?
C13 C14 C15 119.8(2) . . ?
C13 C14 H14A 120.1 . . ?
C15 C14 H14A 120.1 . . ?
C11 C16 C15 119.8(2) . . ?
C11 C16 H16A 120.1 . . ?
C15 C16 H16A 120.1 . . ?
C18 C17 C22 120.08(18) . . ?
C18 C17 N3 119.57(18) . . ?
C22 C17 N3 120.34(18) . . ?
C17 C18 C19 119.6(2) . . ?
C17 C18 H18A 120.2 . . ?
C19 C18 H18A 120.2 . . ?
C20 C19 C18 120.2(2) . . ?
C20 C19 H19A 119.9 . . ?
C18 C19 H19A 119.9 . . ?
C19 C20 C21 120.2(2) . . ?
C19 C20 H20A 119.9 . . ?
C21 C20 H20A 119.9 . . ?
C20 C21 C22 120.0(2) . . ?
C20 C21 H21A 120.0 . . ?
C22 C21 H21A 120.0 . . ?
C17 C22 C21 119.9(2) . . ?
C17 C22 H22A 120.0 . . ?
C21 C22 H22A 120.0 . . ?
C24 C23 C4 125.95(17) . . ?
C24 C23 H23A 117.0 . . ?
C4 C23 H23A 117.0 . . ?
C23 C24 C25 125.97(18) . . ?
C23 C24 H24A 117.0 . . ?
C25 C24 H24A 117.0 . . ?
C33 C25 C26 116.00(17) . . ?
C33 C25 C24 120.64(17) . . ?
C26 C25 C24 123.09(17) . . ?
C27 C26 C25 122.79(17) . . ?
C27 C26 H26A 118.6 . . ?
C25 C26 H26A 118.6 . . ?
C26 C27 C31 119.81(17) . . ?
C26 C27 C28 121.48(18) . . ?
C31 C27 C28 118.63(17) . . ?
C27 C28 C29 111.13(17) . . ?
C27 C28 H28A 109.4 . . ?
C29 C28 H28A 109.4 . . ?
C27 C28 H28B 109.4 . . ?
C29 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
C30 C29 C28 110.79(16) . . ?
C30 C29 H29A 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 108.1 . . ?
N4 C30 C29 113.30(17) . . ?
N4 C30 H30A 108.9 . . ?
C29 C30 H30A 108.9 . . ?
N4 C30 H30B 108.9 . . ?
C29 C30 H30B 108.9 . . ?
H30A C30 H30B 107.7 . . ?
N4 C31 C32 120.84(17) . . ?
N4 C31 C27 120.48(17) . . ?
C32 C31 C27 118.65(17) . . ?
C33 C32 C31 119.24(17) . . ?
C33 C32 C36 122.01(18) . . ?
C31 C32 C36 118.69(17) . . ?
C32 C33 C25 123.47(18) . . ?
C32 C33 H33A 118.3 . . ?
C25 C33 H33A 118.3 . . ?
N4 C34 C35 111.96(17) . . ?
N4 C34 H34A 109.2 . . ?
C35 C34 H34A 109.2 . . ?
N4 C34 H34B 109.2 . . ?
C35 C34 H34B 109.2 . . ?
H34A C34 H34B 107.9 . . ?
C34 C35 C36 109.04(18) . . ?
C34 C35 H35A 109.9 . . ?
C36 C35 H35A 109.9 . . ?
C34 C35 H35B 109.9 . . ?
C36 C35 H35B 109.9 . . ?
H35A C35 H35B 108.3 . . ?
C32 C36 C35 110.13(17) . . ?
C32 C36 H36A 109.6 . . ?
C35 C36 H36A 109.6 . . ?
C32 C36 H36B 109.6 . . ?
C35 C36 H36B 109.6 . . ?
H36A C36 H36B 108.1 . . ?

_refine_diff_density_max         0.242
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.055

_shelxl_version_number           2013-4



