# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_TN926e_auto_a
_database_code_depnum_ccdc_archive 'CCDC 2369060'
loop_
_audit_author_name
_audit_author_address
'Tomoya Nakamura'
;Kyoto University
Japan
;
_audit_update_record             
;
2024-07-09 deposited with the CCDC.	2024-12-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C86 H44 N2'
_chemical_formula_weight         1105.23

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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

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

_cell_length_a                   15.8224(5)
_cell_length_b                   21.9763(6)
_cell_length_c                   28.7119(12)
_cell_angle_alpha                90
_cell_angle_beta                 93.501(3)
_cell_angle_gamma                90
_cell_volume                     9965.0(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6293
_cell_measurement_theta_min      2.3140
_cell_measurement_theta_max      28.3370

_exptl_crystal_description       rod
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_F_000             4592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.085
_shelx_estimated_absorpt_T_min   0.981
_shelx_estimated_absorpt_T_max   0.997
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Oxford Diffraction XtaLAB Synergy-R'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34157
_diffrn_reflns_av_unetI/netI     0.0843
_diffrn_reflns_av_R_equivalents  0.0613
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.183
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10182
_reflns_number_gt                6477
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0728P)²+36.2747P] 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         10182
_refine_ls_number_parameters     868
_refine_ls_number_restraints     246
_refine_ls_R_factor_all          0.1709
_refine_ls_R_factor_gt           0.1094
_refine_ls_wR_factor_ref         0.2343
_refine_ls_wR_factor_gt          0.2079
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_restrained_S_all      1.128
_refine_ls_shift/su_max          0.136
_refine_ls_shift/su_mean         0.002

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6531(3) 0.6086(2) 0.37911(19) 0.0380(12) Uani 1 1 d . . . . .
C2 C 0.6211(3) 0.5760(2) 0.41782(18) 0.0367(12) Uani 1 1 d . . . . .
C3 C 0.5879(3) 0.60591(19) 0.45497(16) 0.0373(12) Uani 1 1 d . . . . .
C4 C 0.5846(3) 0.67245(19) 0.45441(17) 0.0374(12) Uani 1 1 d . . . . .
C5 C 0.6158(3) 0.7039(2) 0.41748(19) 0.0404(12) Uani 1 1 d . . . . .
C6 C 0.6516(3) 0.6726(2) 0.37928(19) 0.0388(12) Uani 1 1 d . . . . .
C7 C 0.6337(3) 0.5764(2) 0.33655(18) 0.0336(11) Uani 1 1 d . . . . .
C8 C 0.5874(2) 0.52098(17) 0.34929(16) 0.0270(10) Uani 1 1 d . . . . .
C9 C 0.5802(3) 0.52081(17) 0.39940(16) 0.0292(10) Uani 1 1 d . . . . .
C10 C 0.5111(3) 0.49800(17) 0.41883(15) 0.0295(10) Uani 1 1 d . . . . .
C11 C 0.4736(3) 0.53131(18) 0.45498(15) 0.0359(12) Uani 1 1 d . . . . .
C12 C 0.5126(3) 0.58440(19) 0.47362(15) 0.0367(12) Uani 1 1 d . . . . .
C13 C 0.4612(3) 0.63557(19) 0.48543(15) 0.0379(12) Uani 1 1 d . . . . .
C14 C 0.5067(3) 0.69050(19) 0.47359(16) 0.0368(11) Uani 1 1 d . . . . .
C15 C 0.4621(3) 0.74048(18) 0.45448(16) 0.0333(11) Uani 1 1 d . . . . .
C16 C 0.4948(3) 0.77369(18) 0.41597(17) 0.0330(11) Uani 1 1 d . . . . .
C17 C 0.5698(3) 0.75615(18) 0.39759(18) 0.0373(12) Uani 1 1 d . . . . .
C18 C 0.5766(3) 0.75534(19) 0.3480(2) 0.0398(12) Uani 1 1 d . . . . .
C19 C 0.6286(3) 0.7032(2) 0.33671(19) 0.0384(12) Uani 1 1 d . . . . .
C20 C 0.6085(3) 0.6709(2) 0.29607(19) 0.0405(12) Uani 1 1 d . . . . .
C21 C 0.6138(3) 0.6049(2) 0.29553(17) 0.0350(11) Uani 1 1 d . . . . .
C22 C 0.5552(3) 0.57885(19) 0.25625(15) 0.0326(11) Uani 1 1 d . . . . .
C23 C 0.5035(3) 0.52057(17) 0.27170(15) 0.0271(10) Uani 1 1 d . . . . .
C24 C 0.4491(2) 0.46401(16) 0.33633(13) 0.0203(8) Uani 1 1 d . . . . .
C25 C 0.5222(2) 0.50123(16) 0.32074(14) 0.0225(9) Uani 1 1 d . . . . .
C26 C 0.4426(3) 0.46023(16) 0.39087(14) 0.0243(9) Uani 1 1 d . . . . .
C27 C 0.3626(3) 0.49195(18) 0.40771(15) 0.0320(11) Uani 1 1 d . . . . .
C28 C 0.3834(3) 0.52836(19) 0.44846(15) 0.0354(11) Uani 1 1 d . . . . .
C29 C 0.3339(4) 0.5784(2) 0.45999(17) 0.0423(13) Uani 1 1 d . . . . .
C30 C 0.3749(3) 0.6333(2) 0.47876(16) 0.0391(12) Uani 1 1 d . . . . .
C31 C 0.3280(3) 0.6850(2) 0.45960(16) 0.0367(11) Uani 1 1 d . . . . .
C32 C 0.3718(3) 0.73753(18) 0.44777(16) 0.0333(11) Uani 1 1 d . . . . .
C33 C 0.3475(3) 0.76929(18) 0.40495(16) 0.0328(11) Uani 1 1 d . . . . .
C34 C 0.4228(3) 0.79142(17) 0.38502(16) 0.0309(10) Uani 1 1 d . . . . .
C35 C 0.4299(3) 0.79074(17) 0.33726(17) 0.0358(11) Uani 1 1 d . . . . .
C36 C 0.5089(3) 0.77253(18) 0.31789(17) 0.0398(12) Uani 1 1 d . . . . .
C37 C 0.4883(4) 0.7391(2) 0.27553(18) 0.0453(13) Uani 1 1 d . . . . .
C38 C 0.5376(3) 0.6878(2) 0.26485(17) 0.0414(13) Uani 1 1 d . . . . .
C39 C 0.4985(3) 0.6344(2) 0.24469(15) 0.0382(12) Uani 1 1 d . . . . .
C40 C 0.4121(3) 0.63193(19) 0.23870(15) 0.0379(12) Uani 1 1 d . . . . .
C41 C 0.3646(3) 0.5773(2) 0.25214(15) 0.0341(11) Uani 1 1 d . . . . .
C42 C 0.4083(3) 0.52873(18) 0.27184(14) 0.0283(10) Uani 1 1 d . . . . .
C43 C 0.3762(3) 0.49560(18) 0.30923(14) 0.0249(9) Uani 1 1 d . . . . .
C44 C 0.3018(3) 0.51137(18) 0.32789(16) 0.0301(10) Uani 1 1 d . . . . .
C45 C 0.2957(3) 0.51030(19) 0.37871(17) 0.0330(11) Uani 1 1 d . . . . .
C46 C 0.2450(3) 0.5634(2) 0.38952(19) 0.0417(13) Uani 1 1 d . . . . .
C47 C 0.2630(3) 0.5961(2) 0.42983(18) 0.0425(13) Uani 1 1 d . . . . .
C48 C 0.2588(3) 0.6627(2) 0.42892(19) 0.0415(13) Uani 1 1 d . . . . .
C49 C 0.2357(3) 0.6926(2) 0.3881(2) 0.0433(13) Uani 1 1 d . . . . .
C50 C 0.2808(3) 0.7467(2) 0.37536(18) 0.0385(12) Uani 1 1 d . . . . .
C51 C 0.2888(3) 0.7470(2) 0.32552(19) 0.0435(13) Uani 1 1 d . . . . .
C52 C 0.3602(3) 0.7688(2) 0.30683(17) 0.0416(13) Uani 1 1 d . . . . .
C53 C 0.3983(4) 0.7365(2) 0.26812(17) 0.0456(14) Uani 1 1 d . . . . .
C54 C 0.3596(4) 0.6837(2) 0.25051(16) 0.0448(13) Uani 1 1 d . . . . .
C55 C 0.2871(3) 0.5950(2) 0.27079(17) 0.0388(12) Uani 1 1 d . . . . .
C56 C 0.2556(3) 0.5629(2) 0.30810(18) 0.0390(12) Uani 1 1 d . . . . .
C57 C 0.2206(3) 0.5951(2) 0.3465(2) 0.0435(13) Uani 1 1 d . . . . .
C58 C 0.2165(3) 0.6588(2) 0.3453(2) 0.0448(14) Uani 1 1 d . . . . .
C59 C 0.2482(3) 0.6918(2) 0.3066(2) 0.0479(14) Uani 1 1 d . . . . .
C60 C 0.2836(3) 0.6614(2) 0.26997(17) 0.0448(14) Uani 1 1 d . . . . .
C61 C 0.6027(3) 0.5523(2) 0.21520(17) 0.0433(13) Uani 1 1 d . . . . .
H61 H 0.606581 0.583128 0.190260 0.052 Uiso 1 1 calc R U . . .
H61A H 0.660816 0.540025 0.226083 0.052 Uiso 1 1 calc R U . . .
N1 N 0.5541(3) 0.49900(16) 0.19744(13) 0.0366(9) Uani 1 1 d . . . . .
C62 C 0.5281(3) 0.46734(18) 0.23929(15) 0.0295(10) Uani 1 1 d . . . . .
H62 H 0.578057 0.445349 0.254223 0.035 Uiso 1 1 calc R U . . .
C63 C 0.4540(3) 0.42265(18) 0.23198(14) 0.0284(10) Uani 1 1 d . . . . .
C64 C 0.4087(3) 0.4206(2) 0.18943(16) 0.0348(11) Uani 1 1 d . . . . .
H64 H 0.427676 0.443614 0.164082 0.042 Uiso 1 1 calc R U . . .
C65 C 0.3364(3) 0.3859(2) 0.18290(17) 0.0408(12) Uani 1 1 d . . . . .
H65 H 0.306422 0.385139 0.153224 0.049 Uiso 1 1 calc R U . . .
C66 C 0.3071(3) 0.3519(2) 0.21961(18) 0.0425(13) Uani 1 1 d . . . . .
H66 H 0.257860 0.327429 0.214925 0.051 Uiso 1 1 calc R U . . .
C67 C 0.3506(3) 0.35426(19) 0.26320(16) 0.0325(10) Uani 1 1 d . . . . .
H67 H 0.330164 0.331929 0.288515 0.039 Uiso 1 1 calc R U . . .
C68 C 0.4239(3) 0.38903(17) 0.27001(14) 0.0249(9) Uani 1 1 d . . . . .
C69 C 0.4632(3) 0.39706(17) 0.31933(14) 0.0253(9) Uani 1 1 d . . . . .
H69 H 0.525379 0.389197 0.319156 0.030 Uiso 1 1 calc R U . . .
N2 N 0.4281(2) 0.35946(14) 0.35555(11) 0.0264(8) Uani 1 1 d . . . . .
C70 C 0.4518(3) 0.39089(18) 0.39974(15) 0.0337(11) Uani 1 1 d . . . . .
H70 H 0.510872 0.380921 0.410278 0.040 Uiso 1 1 calc R U . . .
H70A H 0.414148 0.377943 0.424217 0.040 Uiso 1 1 calc R U . . .
C71 C 0.6078(3) 0.4594(2) 0.17005(17) 0.0444(13) Uani 1 1 d . . . . .
H71 H 0.577289 0.420846 0.162994 0.053 Uiso 1 1 calc R U . . .
H71A H 0.660156 0.449464 0.189147 0.053 Uiso 1 1 calc R U . . .
C72 C 0.6318(4) 0.4885(2) 0.12422(18) 0.0524(15) Uani 1 1 d . . . . .
H72 H 0.659412 0.528337 0.132483 0.063 Uiso 1 1 calc R U . A 1
C73 C 0.5528(4) 0.5029(2) 0.09262(18) 0.0556(16) Uani 1 1 d . . . . .
H73 H 0.512963 0.526346 0.111007 0.067 Uiso 1 1 calc R U . . .
H73A H 0.569701 0.529578 0.066994 0.067 Uiso 1 1 calc R U . . .
C74 C 0.5055(4) 0.4480(3) 0.0711(2) 0.0639(17) Uani 1 1 d . . . . .
H74 H 0.540665 0.429203 0.047658 0.077 Uiso 1 1 calc R U . . .
H74A H 0.497718 0.417539 0.095842 0.077 Uiso 1 1 calc R U . . .
C75 C 0.4227(5) 0.4633(4) 0.0487(3) 0.088(2) Uani 1 1 d . . . . .
H75 H 0.430426 0.492829 0.023320 0.106 Uiso 1 1 calc R U . . .
H75A H 0.387864 0.483077 0.071893 0.106 Uiso 1 1 calc R U . . .
C76 C 0.3746(6) 0.4068(4) 0.0283(3) 0.112(3) Uani 1 1 d . . . . .
H76 H 0.319753 0.419563 0.013765 0.167 Uiso 1 1 calc R U . . .
H76A H 0.408100 0.387505 0.004774 0.167 Uiso 1 1 calc R U . . .
H76B H 0.365523 0.377749 0.053365 0.167 Uiso 1 1 calc R U . . .
C77 C 0.4652(3) 0.29767(17) 0.35483(16) 0.0303(10) Uani 1 1 d . . . . .
H77 H 0.527385 0.301424 0.360046 0.036 Uiso 1 1 calc R U . . .
H77A H 0.453528 0.280420 0.323233 0.036 Uiso 1 1 calc R U . . .
C78 C 0.4341(3) 0.25268(19) 0.39014(18) 0.0382(12) Uani 1 1 d . . . . .
H78 H 0.460941 0.265371 0.421056 0.046 Uiso 1 1 calc R U . B 1
C79 C 0.687(4) 0.450(4) 0.097(2) 0.068(4) Uani 0.343(10) 1 d . U P C 2
H79 H 0.653446 0.413577 0.087053 0.082 Uiso 0.343(10) 1 calc R U P C 2
H79A H 0.733888 0.435779 0.118509 0.082 Uiso 0.343(10) 1 calc R U P C 2
C80 C 0.7237(13) 0.4755(9) 0.0554(7) 0.075(4) Uani 0.343(10) 1 d . U P C 2
H80 H 0.758399 0.444500 0.041192 0.113 Uiso 0.343(10) 1 calc R U P C 2
H80A H 0.678181 0.488371 0.032814 0.113 Uiso 0.343(10) 1 calc R U P C 2
H80B H 0.759061 0.510695 0.064442 0.113 Uiso 0.343(10) 1 calc R U P C 2
C81 C 0.7000(17) 0.4483(19) 0.1016(12) 0.064(3) Uani 0.657(10) 1 d . U P C 1
H81 H 0.674634 0.408186 0.093565 0.077 Uiso 0.657(10) 1 calc R U P C 1
H81A H 0.715045 0.467780 0.072086 0.077 Uiso 0.657(10) 1 calc R U P C 1
C82 C 0.7762(6) 0.4390(5) 0.1306(4) 0.075(3) Uani 0.657(10) 1 d . U P C 1
H82 H 0.815368 0.413511 0.113995 0.113 Uiso 0.657(10) 1 calc R U P C 1
H82A H 0.802758 0.478330 0.138007 0.113 Uiso 0.657(10) 1 calc R U P C 1
H82B H 0.762279 0.418636 0.159522 0.113 Uiso 0.657(10) 1 calc R U P C 1
C83 C 0.3397(9) 0.2519(7) 0.3960(6) 0.054(3) Uani 0.61(2) 1 d . U P D 1
H83 H 0.311425 0.234996 0.367103 0.064 Uiso 0.61(2) 1 calc R U P D 1
H83A H 0.320369 0.294532 0.398748 0.064 Uiso 0.61(2) 1 calc R U P D 1
C84 C 0.3087(7) 0.2159(5) 0.4376(6) 0.050(3) Uani 0.61(2) 1 d . U P D 1
H84 H 0.246890 0.218826 0.437680 0.076 Uiso 0.61(2) 1 calc R U P D 1
H84A H 0.325238 0.173172 0.434985 0.076 Uiso 0.61(2) 1 calc R U P D 1
H84B H 0.334217 0.232934 0.466750 0.076 Uiso 0.61(2) 1 calc R U P D 1
C85 C 0.3458(17) 0.2422(12) 0.3771(10) 0.057(4) Uani 0.39(2) 1 d . U P D 2
H85 H 0.341287 0.221438 0.346447 0.069 Uiso 0.39(2) 1 calc R U P D 2
H85A H 0.316925 0.282038 0.373331 0.069 Uiso 0.39(2) 1 calc R U P D 2
C86 C 0.2980(12) 0.2025(9) 0.4137(10) 0.055(3) Uani 0.39(2) 1 d . U P D 2
H86 H 0.238638 0.197265 0.402581 0.083 Uiso 0.39(2) 1 calc R U P D 2
H86A H 0.325155 0.162499 0.417066 0.083 Uiso 0.39(2) 1 calc R U P D 2
H86B H 0.300760 0.223178 0.443987 0.083 Uiso 0.39(2) 1 calc R U P D 2
C87 C 0.481(3) 0.1950(17) 0.3916(11) 0.053(3) Uani 0.339(6) 1 d . U P D 2
H87 H 0.443165 0.161069 0.398932 0.064 Uiso 0.339(6) 1 calc R U P D 2
H87A H 0.503907 0.186927 0.360777 0.064 Uiso 0.339(6) 1 calc R U P D 2
C88 C 0.5423(15) 0.1986(8) 0.4229(7) 0.065(3) Uani 0.339(6) 1 d . U P D 2
H88 H 0.516705 0.200176 0.453460 0.078 Uiso 0.339(6) 1 calc R U P D 2
H88A H 0.570377 0.238286 0.418652 0.078 Uiso 0.339(6) 1 calc R U P D 2
C89 C 0.6101(13) 0.1518(9) 0.4267(7) 0.068(3) Uani 0.339(6) 1 d . U P D 2
H89 H 0.641944 0.153625 0.398089 0.082 Uiso 0.339(6) 1 calc R U P D 2
H89A H 0.582947 0.111236 0.427428 0.082 Uiso 0.339(6) 1 calc R U P D 2
C90 C 0.6799(11) 0.1573(7) 0.4732(6) 0.055(3) Uani 0.339(6) 1 d . U P D 2
H90 H 0.721580 0.124419 0.472268 0.083 Uiso 0.339(6) 1 calc R U P D 2
H90A H 0.709011 0.196672 0.472532 0.083 Uiso 0.339(6) 1 calc R U P D 2
H90B H 0.649826 0.154148 0.501965 0.083 Uiso 0.339(6) 1 calc R U P D 2
C91 C 0.4725(11) 0.1894(7) 0.3795(4) 0.043(2) Uani 0.661(6) 1 d . U P D 1
H91 H 0.447450 0.159229 0.400256 0.052 Uiso 0.661(6) 1 calc R U P D 1
H91A H 0.453725 0.178371 0.347077 0.052 Uiso 0.661(6) 1 calc R U P D 1
C92 C 0.5663(6) 0.1822(4) 0.3845(3) 0.0534(19) Uani 0.661(6) 1 d . U P D 1
H92 H 0.580607 0.140394 0.374737 0.064 Uiso 0.661(6) 1 calc R U P D 1
H92A H 0.591868 0.210714 0.362677 0.064 Uiso 0.661(6) 1 calc R U P D 1
C93 C 0.6052(7) 0.1926(4) 0.4310(3) 0.059(2) Uani 0.661(6) 1 d . U P D 1
H93 H 0.667461 0.192707 0.429214 0.071 Uiso 0.661(6) 1 calc R U P D 1
H93A H 0.588367 0.233507 0.441595 0.071 Uiso 0.661(6) 1 calc R U P D 1
C94 C 0.5833(6) 0.1484(4) 0.4657(3) 0.059(2) Uani 0.661(6) 1 d . U P D 1
H94 H 0.612063 0.158833 0.495893 0.088 Uiso 0.661(6) 1 calc R U P D 1
H94A H 0.521912 0.148689 0.468621 0.088 Uiso 0.661(6) 1 calc R U P D 1
H94B H 0.601165 0.107808 0.456214 0.088 Uiso 0.661(6) 1 calc R U P D 1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.408(6) . ?
C1 C7 1.429(7) . ?
C1 C2 1.440(7) . ?
C2 C3 1.383(7) . ?
C2 C9 1.458(6) . ?
C3 C12 1.417(7) . ?
C3 C4 1.463(6) . ?
C4 C5 1.382(7) . ?
C4 C14 1.437(7) . ?
C5 C6 1.440(7) . ?
C5 C17 1.457(6) . ?
C6 C19 1.423(7) . ?
C7 C21 1.354(7) . ?
C7 C8 1.479(6) . ?
C8 C25 1.349(6) . ?
C8 C9 1.450(6) . ?
C9 C10 1.353(6) . ?
C10 C11 1.428(6) . ?
C10 C26 1.550(6) . ?
C11 C12 1.410(6) . ?
C11 C28 1.430(7) . ?
C12 C13 1.441(6) . ?
C13 C30 1.368(7) . ?
C13 C14 1.457(6) . ?
C14 C15 1.399(6) . ?
C15 C32 1.432(6) . ?
C15 C16 1.447(6) . ?
C16 C17 1.382(6) . ?
C16 C34 1.455(6) . ?
C17 C18 1.434(7) . ?
C18 C36 1.388(7) . ?
C18 C19 1.458(6) . ?
C19 C20 1.387(7) . ?
C20 C38 1.441(7) . ?
C20 C21 1.452(6) . ?
C21 C22 1.528(7) . ?
C22 C39 1.539(6) . ?
C22 C61 1.550(6) . ?
C22 C23 1.597(6) . ?
C23 C25 1.483(6) . ?
C23 C42 1.518(6) . ?
C23 C62 1.559(6) . ?
C24 C25 1.507(5) . ?
C24 C43 1.519(5) . ?
C24 C69 1.570(5) . ?
C24 C26 1.578(5) . ?
C26 C27 1.547(6) . ?
C26 C70 1.550(5) . ?
C27 C45 1.368(6) . ?
C27 C28 1.439(6) . ?
C28 C29 1.401(7) . ?
C29 C47 1.429(7) . ?
C29 C30 1.458(6) . ?
C30 C31 1.447(7) . ?
C31 C32 1.398(6) . ?
C31 C48 1.449(7) . ?
C32 C33 1.445(6) . ?
C33 C50 1.405(6) . ?
C33 C34 1.437(6) . ?
C34 C35 1.383(6) . ?
C35 C52 1.448(7) . ?
C35 C36 1.454(7) . ?
C36 C37 1.442(7) . ?
C37 C38 1.414(7) . ?
C37 C53 1.429(7) . ?
C38 C39 1.433(7) . ?
C39 C40 1.369(7) . ?
C40 C54 1.460(6) . ?
C40 C41 1.481(7) . ?
C41 C42 1.374(6) . ?
C41 C55 1.422(7) . ?
C42 C43 1.416(6) . ?
C43 C44 1.368(6) . ?
C44 C56 1.446(6) . ?
C44 C45 1.468(6) . ?
C45 C46 1.460(6) . ?
C46 C47 1.377(7) . ?
C46 C57 1.450(7) . ?
C47 C48 1.464(7) . ?
C48 C49 1.373(7) . ?
C49 C50 1.444(7) . ?
C49 C58 1.453(7) . ?
C50 C51 1.444(7) . ?
C51 C52 1.367(7) . ?
C51 C59 1.461(7) . ?
C52 C53 1.477(7) . ?
C53 C54 1.394(7) . ?
C54 C60 1.443(8) . ?
C55 C56 1.400(7) . ?
C55 C60 1.459(7) . ?
C56 C57 1.446(7) . ?
C57 C58 1.401(7) . ?
C58 C59 1.443(8) . ?
C59 C60 1.393(7) . ?
C61 N1 1.476(6) . ?
N1 C62 1.469(5) . ?
N1 C71 1.476(6) . ?
C62 C63 1.534(6) . ?
C63 C64 1.379(6) . ?
C63 C68 1.425(6) . ?
C64 C65 1.377(7) . ?
C65 C66 1.394(7) . ?
C66 C67 1.392(6) . ?
C67 C68 1.392(6) . ?
C68 C69 1.522(6) . ?
C69 N2 1.463(5) . ?
N2 C70 1.473(5) . ?
N2 C77 1.480(5) . ?
C71 C72 1.532(7) . ?
C72 C79 1.47(7) . ?
C72 C73 1.532(8) . ?
C72 C81 1.57(4) . ?
C73 C74 1.530(8) . ?
C74 C75 1.462(9) . ?
C75 C76 1.552(10) . ?
C77 C78 1.519(6) . ?
C78 C85 1.44(3) . ?
C78 C87 1.47(4) . ?
C78 C83 1.514(15) . ?
C78 C91 1.556(17) . ?
C79 C80 1.48(7) . ?
C81 C82 1.44(3) . ?
C83 C84 1.538(14) . ?
C85 C86 1.59(3) . ?
C87 C88 1.28(4) . ?
C88 C89 1.48(3) . ?
C89 C90 1.69(3) . ?
C91 C92 1.49(2) . ?
C92 C93 1.455(13) . ?
C93 C94 1.449(12) . ?

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
C6 C1 C7 119.7(5) . . ?
C6 C1 C2 119.2(5) . . ?
C7 C1 C2 110.3(4) . . ?
C3 C2 C1 121.8(4) . . ?
C3 C2 C9 119.6(5) . . ?
C1 C2 C9 107.6(4) . . ?
C2 C3 C12 120.0(4) . . ?
C2 C3 C4 118.8(5) . . ?
C12 C3 C4 107.9(4) . . ?
C5 C4 C14 120.7(4) . . ?
C5 C4 C3 119.6(5) . . ?
C14 C4 C3 107.6(4) . . ?
C4 C5 C6 121.4(4) . . ?
C4 C5 C17 120.1(4) . . ?
C6 C5 C17 106.8(5) . . ?
C1 C6 C19 118.2(4) . . ?
C1 C6 C5 119.2(5) . . ?
C19 C6 C5 109.7(4) . . ?
C21 C7 C1 122.8(4) . . ?
C21 C7 C8 120.3(4) . . ?
C1 C7 C8 106.3(4) . . ?
C25 C8 C9 119.9(4) . . ?
C25 C8 C7 119.1(4) . . ?
C9 C8 C7 108.5(4) . . ?
C10 C9 C8 121.6(4) . . ?
C10 C9 C2 120.7(4) . . ?
C8 C9 C2 107.3(4) . . ?
C9 C10 C11 119.4(4) . . ?
C9 C10 C26 122.8(4) . . ?
C11 C10 C26 110.0(4) . . ?
C12 C11 C10 120.6(5) . . ?
C12 C11 C28 119.8(4) . . ?
C10 C11 C28 109.7(4) . . ?
C11 C12 C3 119.4(4) . . ?
C11 C12 C13 119.7(5) . . ?
C3 C12 C13 109.2(4) . . ?
C30 C13 C12 120.8(4) . . ?
C30 C13 C14 120.0(4) . . ?
C12 C13 C14 107.3(4) . . ?
C15 C14 C4 119.4(4) . . ?
C15 C14 C13 119.8(4) . . ?
C4 C14 C13 108.0(4) . . ?
C14 C15 C32 119.5(4) . . ?
C14 C15 C16 120.0(4) . . ?
C32 C15 C16 108.7(4) . . ?
C17 C16 C15 120.5(4) . . ?
C17 C16 C34 120.0(5) . . ?
C15 C16 C34 107.3(4) . . ?
C16 C17 C18 120.1(4) . . ?
C16 C17 C5 119.4(5) . . ?
C18 C17 C5 108.2(4) . . ?
C36 C18 C17 120.9(4) . . ?
C36 C18 C19 120.0(5) . . ?
C17 C18 C19 108.0(4) . . ?
C20 C19 C6 121.0(4) . . ?
C20 C19 C18 119.1(5) . . ?
C6 C19 C18 107.3(4) . . ?
C19 C20 C38 121.4(4) . . ?
C19 C20 C21 120.7(5) . . ?
C38 C20 C21 107.2(4) . . ?
C7 C21 C20 117.6(4) . . ?
C7 C21 C22 124.5(4) . . ?
C20 C21 C22 110.4(4) . . ?
C21 C22 C39 100.5(4) . . ?
C21 C22 C61 113.6(4) . . ?
C39 C22 C61 116.0(4) . . ?
C21 C22 C23 113.2(3) . . ?
C39 C22 C23 113.2(4) . . ?
C61 C22 C23 101.0(3) . . ?
C25 C23 C42 99.9(3) . . ?
C25 C23 C62 108.0(3) . . ?
C42 C23 C62 112.0(3) . . ?
C25 C23 C22 114.7(4) . . ?
C42 C23 C22 115.5(3) . . ?
C62 C23 C22 106.6(3) . . ?
C25 C24 C43 99.9(3) . . ?
C25 C24 C69 106.9(3) . . ?
C43 C24 C69 112.7(3) . . ?
C25 C24 C26 114.9(3) . . ?
C43 C24 C26 116.0(3) . . ?
C69 C24 C26 106.2(3) . . ?
C8 C25 C23 125.8(4) . . ?
C8 C25 C24 124.5(4) . . ?
C23 C25 C24 109.0(3) . . ?
C27 C26 C10 99.0(3) . . ?
C27 C26 C70 117.5(4) . . ?
C10 C26 C70 112.7(3) . . ?
C27 C26 C24 113.0(3) . . ?
C10 C26 C24 113.6(3) . . ?
C70 C26 C24 101.7(3) . . ?
C45 C27 C28 117.4(4) . . ?
C45 C27 C26 124.1(4) . . ?
C28 C27 C26 110.8(4) . . ?
C29 C28 C11 120.1(4) . . ?
C29 C28 C27 121.7(5) . . ?
C11 C28 C27 107.9(4) . . ?
C28 C29 C47 120.0(4) . . ?
C28 C29 C30 119.7(5) . . ?
C47 C29 C30 108.3(4) . . ?
C13 C30 C31 120.6(4) . . ?
C13 C30 C29 119.9(4) . . ?
C31 C30 C29 107.7(4) . . ?
C32 C31 C30 119.4(4) . . ?
C32 C31 C48 120.0(4) . . ?
C30 C31 C48 108.4(4) . . ?
C31 C32 C15 120.6(4) . . ?
C31 C32 C33 119.7(4) . . ?
C15 C32 C33 107.7(4) . . ?
C50 C33 C34 119.3(4) . . ?
C50 C33 C32 119.6(4) . . ?
C34 C33 C32 108.6(4) . . ?
C35 C34 C33 120.7(4) . . ?
C35 C34 C16 119.6(4) . . ?
C33 C34 C16 107.7(4) . . ?
C34 C35 C52 119.8(4) . . ?
C34 C35 C36 120.4(4) . . ?
C52 C35 C36 108.5(4) . . ?
C18 C36 C37 120.9(4) . . ?
C18 C36 C35 119.0(5) . . ?
C37 C36 C35 108.0(5) . . ?
C38 C37 C53 119.7(5) . . ?
C38 C37 C36 119.4(5) . . ?
C53 C37 C36 108.5(4) . . ?
C37 C38 C39 120.6(5) . . ?
C37 C38 C20 119.3(5) . . ?
C39 C38 C20 109.9(4) . . ?
C40 C39 C38 119.1(4) . . ?
C40 C39 C22 124.1(4) . . ?
C38 C39 C22 109.3(4) . . ?
C39 C40 C54 121.2(4) . . ?
C39 C40 C41 121.2(4) . . ?
C54 C40 C41 105.5(4) . . ?
C42 C41 C55 118.8(4) . . ?
C42 C41 C40 119.1(4) . . ?
C55 C41 C40 109.8(4) . . ?
C41 C42 C43 121.1(4) . . ?
C41 C42 C23 124.4(4) . . ?
C43 C42 C23 110.0(3) . . ?
C44 C43 C42 121.5(4) . . ?
C44 C43 C24 124.0(4) . . ?
C42 C43 C24 109.1(3) . . ?
C43 C44 C56 118.1(4) . . ?
C43 C44 C45 119.7(4) . . ?
C56 C44 C45 109.9(4) . . ?
C27 C45 C46 121.4(4) . . ?
C27 C45 C44 120.9(4) . . ?
C46 C45 C44 105.6(4) . . ?
C47 C46 C57 119.8(5) . . ?
C47 C46 C45 120.5(5) . . ?
C57 C46 C45 108.9(4) . . ?
C46 C47 C29 118.8(5) . . ?
C46 C47 C48 119.9(5) . . ?
C29 C47 C48 108.4(4) . . ?
C49 C48 C31 120.5(4) . . ?
C49 C48 C47 120.2(5) . . ?
C31 C48 C47 107.2(5) . . ?
C48 C49 C50 120.1(5) . . ?
C48 C49 C58 120.5(5) . . ?
C50 C49 C58 106.7(5) . . ?
C33 C50 C51 119.3(4) . . ?
C33 C50 C49 120.1(5) . . ?
C51 C50 C49 109.2(4) . . ?
C52 C51 C50 121.0(5) . . ?
C52 C51 C59 120.0(5) . . ?
C50 C51 C59 107.5(5) . . ?
C51 C52 C35 119.8(5) . . ?
C51 C52 C53 120.8(5) . . ?
C35 C52 C53 106.5(5) . . ?
C54 C53 C37 119.8(4) . . ?
C54 C53 C52 118.9(5) . . ?
C37 C53 C52 108.5(4) . . ?
C53 C54 C60 120.0(5) . . ?
C53 C54 C40 119.4(5) . . ?
C60 C54 C40 108.9(4) . . ?
C56 C55 C41 120.4(4) . . ?
C56 C55 C60 120.0(5) . . ?
C41 C55 C60 107.5(5) . . ?
C55 C56 C44 120.0(4) . . ?
C55 C56 C57 120.5(4) . . ?
C44 C56 C57 106.9(5) . . ?
C58 C57 C56 119.3(5) . . ?
C58 C57 C46 120.6(5) . . ?
C56 C57 C46 108.7(4) . . ?
C57 C58 C59 120.2(5) . . ?
C57 C58 C49 119.0(5) . . ?
C59 C58 C49 109.2(5) . . ?
C60 C59 C58 121.0(5) . . ?
C60 C59 C51 119.5(5) . . ?
C58 C59 C51 107.3(5) . . ?
C59 C60 C54 120.8(5) . . ?
C59 C60 C55 119.0(5) . . ?
C54 C60 C55 108.3(4) . . ?
N1 C61 C22 107.1(4) . . ?
C62 N1 C71 110.8(3) . . ?
C62 N1 C61 105.0(3) . . ?
C71 N1 C61 110.3(4) . . ?
N1 C62 C63 116.2(4) . . ?
N1 C62 C23 103.0(3) . . ?
C63 C62 C23 110.2(3) . . ?
C64 C63 C68 118.8(4) . . ?
C64 C63 C62 119.6(4) . . ?
C68 C63 C62 121.1(4) . . ?
C65 C64 C63 121.4(4) . . ?
C64 C65 C66 120.4(4) . . ?
C67 C66 C65 119.4(5) . . ?
C68 C67 C66 120.5(4) . . ?
C67 C68 C63 119.5(4) . . ?
C67 C68 C69 118.9(4) . . ?
C63 C68 C69 121.1(4) . . ?
N2 C69 C68 116.4(3) . . ?
N2 C69 C24 104.0(3) . . ?
C68 C69 C24 109.9(3) . . ?
C69 N2 C70 105.1(3) . . ?
C69 N2 C77 109.9(3) . . ?
C70 N2 C77 111.3(3) . . ?
N2 C70 C26 107.7(3) . . ?
N1 C71 C72 113.1(4) . . ?
C79 C72 C71 114(3) . . ?
C79 C72 C73 107(2) . . ?
C71 C72 C73 111.0(5) . . ?
C71 C72 C81 109.5(14) . . ?
C73 C72 C81 115.4(12) . . ?
C74 C73 C72 115.9(4) . . ?
C75 C74 C73 113.6(6) . . ?
C74 C75 C76 112.9(6) . . ?
N2 C77 C78 116.3(4) . . ?
C85 C78 C87 110.6(19) . . ?
C85 C78 C77 106.1(11) . . ?
C87 C78 C77 113.3(16) . . ?
C83 C78 C77 116.3(7) . . ?
C83 C78 C91 114.3(9) . . ?
C77 C78 C91 107.7(7) . . ?
C72 C79 C80 119(5) . . ?
C82 C81 C72 114(2) . . ?
C78 C83 C84 117.1(10) . . ?
C78 C85 C86 114.0(16) . . ?
C88 C87 C78 109(2) . . ?
C87 C88 C89 121(2) . . ?
C88 C89 C90 116.3(17) . . ?
C92 C91 C78 118.4(10) . . ?
C93 C92 C91 115.7(9) . . ?
C94 C93 C92 114.9(8) . . ?

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
C6 C1 C2 C3 0.7(6) . . . . ?
C7 C1 C2 C3 -143.4(4) . . . . ?
C6 C1 C2 C9 144.5(4) . . . . ?
C7 C1 C2 C9 0.4(5) . . . . ?
C1 C2 C3 C12 137.0(4) . . . . ?
C9 C2 C3 C12 -2.7(6) . . . . ?
C1 C2 C3 C4 0.7(6) . . . . ?
C9 C2 C3 C4 -138.9(4) . . . . ?
C2 C3 C4 C5 -1.1(7) . . . . ?
C12 C3 C4 C5 -142.1(4) . . . . ?
C2 C3 C4 C14 141.8(4) . . . . ?
C12 C3 C4 C14 0.7(5) . . . . ?
C14 C4 C5 C6 -137.9(5) . . . . ?
C3 C4 C5 C6 0.1(7) . . . . ?
C14 C4 C5 C17 0.1(6) . . . . ?
C3 C4 C5 C17 138.1(4) . . . . ?
C7 C1 C6 C19 1.4(7) . . . . ?
C2 C1 C6 C19 -139.3(4) . . . . ?
C7 C1 C6 C5 138.9(5) . . . . ?
C2 C1 C6 C5 -1.8(7) . . . . ?
C4 C5 C6 C1 1.4(7) . . . . ?
C17 C5 C6 C1 -141.4(4) . . . . ?
C4 C5 C6 C19 142.2(4) . . . . ?
C17 C5 C6 C19 -0.6(5) . . . . ?
C6 C1 C7 C21 0.4(7) . . . . ?
C2 C1 C7 C21 144.2(4) . . . . ?
C6 C1 C7 C8 -144.0(4) . . . . ?
C2 C1 C7 C8 -0.1(5) . . . . ?
C21 C7 C8 C25 -3.6(6) . . . . ?
C1 C7 C8 C25 141.8(4) . . . . ?
C21 C7 C8 C9 -145.6(4) . . . . ?
C1 C7 C8 C9 -0.2(4) . . . . ?
C25 C8 C9 C10 3.8(6) . . . . ?
C7 C8 C9 C10 145.5(4) . . . . ?
C25 C8 C9 C2 -141.2(4) . . . . ?
C7 C8 C9 C2 0.4(4) . . . . ?
C3 C2 C9 C10 -1.3(6) . . . . ?
C1 C2 C9 C10 -146.0(4) . . . . ?
C3 C2 C9 C8 144.2(4) . . . . ?
C1 C2 C9 C8 -0.5(5) . . . . ?
C8 C9 C10 C11 -134.9(4) . . . . ?
C2 C9 C10 C11 5.6(6) . . . . ?
C8 C9 C10 C26 11.4(6) . . . . ?
C2 C9 C10 C26 151.9(4) . . . . ?
C9 C10 C11 C12 -6.2(6) . . . . ?
C26 C10 C11 C12 -156.4(4) . . . . ?
C9 C10 C11 C28 139.4(4) . . . . ?
C26 C10 C11 C28 -10.8(5) . . . . ?
C10 C11 C12 C3 2.4(6) . . . . ?
C28 C11 C12 C3 -139.8(4) . . . . ?
C10 C11 C12 C13 141.4(4) . . . . ?
C28 C11 C12 C13 -0.7(6) . . . . ?
C2 C3 C12 C11 2.0(6) . . . . ?
C4 C3 C12 C11 142.5(4) . . . . ?
C2 C3 C12 C13 -140.9(4) . . . . ?
C4 C3 C12 C13 -0.4(5) . . . . ?
C11 C12 C13 C30 -0.1(7) . . . . ?
C3 C12 C13 C30 142.8(4) . . . . ?
C11 C12 C13 C14 -142.8(4) . . . . ?
C3 C12 C13 C14 0.0(5) . . . . ?
C5 C4 C14 C15 0.1(6) . . . . ?
C3 C4 C14 C15 -142.3(4) . . . . ?
C5 C4 C14 C13 141.6(4) . . . . ?
C3 C4 C14 C13 -0.8(5) . . . . ?
C30 C13 C14 C15 -1.3(7) . . . . ?
C12 C13 C14 C15 141.8(4) . . . . ?
C30 C13 C14 C4 -142.6(4) . . . . ?
C12 C13 C14 C4 0.5(5) . . . . ?
C4 C14 C15 C32 138.4(4) . . . . ?
C13 C14 C15 C32 1.4(7) . . . . ?
C4 C14 C15 C16 -0.4(6) . . . . ?
C13 C14 C15 C16 -137.4(4) . . . . ?
C14 C15 C16 C17 0.5(6) . . . . ?
C32 C15 C16 C17 -142.3(4) . . . . ?
C14 C15 C16 C34 142.8(4) . . . . ?
C32 C15 C16 C34 0.0(5) . . . . ?
C15 C16 C17 C18 137.5(4) . . . . ?
C34 C16 C17 C18 -0.1(6) . . . . ?
C15 C16 C17 C5 -0.3(6) . . . . ?
C34 C16 C17 C5 -137.8(4) . . . . ?
C4 C5 C17 C16 0.0(6) . . . . ?
C6 C5 C17 C16 143.4(4) . . . . ?
C4 C5 C17 C18 -142.3(4) . . . . ?
C6 C5 C17 C18 1.1(5) . . . . ?
C16 C17 C18 C36 0.6(6) . . . . ?
C5 C17 C18 C36 142.5(4) . . . . ?
C16 C17 C18 C19 -143.1(4) . . . . ?
C5 C17 C18 C19 -1.2(5) . . . . ?
C1 C6 C19 C20 -0.3(7) . . . . ?
C5 C6 C19 C20 -141.5(4) . . . . ?
C1 C6 C19 C18 141.2(4) . . . . ?
C5 C6 C19 C18 -0.1(5) . . . . ?
C36 C18 C19 C20 -1.0(7) . . . . ?
C17 C18 C19 C20 143.1(4) . . . . ?
C36 C18 C19 C6 -143.3(4) . . . . ?
C17 C18 C19 C6 0.8(5) . . . . ?
C6 C19 C20 C38 137.3(5) . . . . ?
C18 C19 C20 C38 0.2(7) . . . . ?
C6 C19 C20 C21 -2.5(7) . . . . ?
C18 C19 C20 C21 -139.6(4) . . . . ?
C1 C7 C21 C20 -3.1(7) . . . . ?
C8 C7 C21 C20 136.6(4) . . . . ?
C1 C7 C21 C22 -149.9(4) . . . . ?
C8 C7 C21 C22 -10.3(6) . . . . ?
C19 C20 C21 C7 4.2(7) . . . . ?
C38 C20 C21 C7 -140.6(4) . . . . ?
C19 C20 C21 C22 155.4(4) . . . . ?
C38 C20 C21 C22 10.7(5) . . . . ?
C7 C21 C22 C39 133.0(4) . . . . ?
C20 C21 C22 C39 -15.8(4) . . . . ?
C7 C21 C22 C61 -102.5(5) . . . . ?
C20 C21 C22 C61 108.7(4) . . . . ?
C7 C21 C22 C23 12.0(6) . . . . ?
C20 C21 C22 C23 -136.9(4) . . . . ?
C21 C22 C23 C25 -1.0(5) . . . . ?
C39 C22 C23 C25 -114.6(4) . . . . ?
C61 C22 C23 C25 120.8(4) . . . . ?
C21 C22 C23 C42 114.4(4) . . . . ?
C39 C22 C23 C42 0.9(5) . . . . ?
C61 C22 C23 C42 -123.8(4) . . . . ?
C21 C22 C23 C62 -120.5(4) . . . . ?
C39 C22 C23 C62 126.0(4) . . . . ?
C61 C22 C23 C62 1.4(4) . . . . ?
C9 C8 C25 C23 153.2(4) . . . . ?
C7 C8 C25 C23 15.5(6) . . . . ?
C9 C8 C25 C24 -16.1(6) . . . . ?
C7 C8 C25 C24 -153.8(4) . . . . ?
C42 C23 C25 C8 -136.8(4) . . . . ?
C62 C23 C25 C8 106.1(4) . . . . ?
C22 C23 C25 C8 -12.6(6) . . . . ?
C42 C23 C25 C24 34.0(4) . . . . ?
C62 C23 C25 C24 -83.2(4) . . . . ?
C22 C23 C25 C24 158.2(3) . . . . ?
C43 C24 C25 C8 137.1(4) . . . . ?
C69 C24 C25 C8 -105.3(4) . . . . ?
C26 C24 C25 C8 12.2(5) . . . . ?
C43 C24 C25 C23 -33.8(4) . . . . ?
C69 C24 C25 C23 83.8(4) . . . . ?
C26 C24 C25 C23 -158.7(3) . . . . ?
C9 C10 C26 C27 -133.7(4) . . . . ?
C11 C10 C26 C27 15.3(4) . . . . ?
C9 C10 C26 C70 101.4(5) . . . . ?
C11 C10 C26 C70 -109.6(4) . . . . ?
C9 C10 C26 C24 -13.7(5) . . . . ?
C11 C10 C26 C24 135.3(3) . . . . ?
C25 C24 C26 C27 114.1(4) . . . . ?
C43 C24 C26 C27 -1.9(5) . . . . ?
C69 C24 C26 C27 -128.0(3) . . . . ?
C25 C24 C26 C10 2.3(5) . . . . ?
C43 C24 C26 C10 -113.6(4) . . . . ?
C69 C24 C26 C10 120.3(3) . . . . ?
C25 C24 C26 C70 -119.0(4) . . . . ?
C43 C24 C26 C70 125.0(4) . . . . ?
C69 C24 C26 C70 -1.1(4) . . . . ?
C10 C26 C27 C45 133.3(4) . . . . ?
C70 C26 C27 C45 -105.2(5) . . . . ?
C24 C26 C27 C45 12.9(5) . . . . ?
C10 C26 C27 C28 -15.0(4) . . . . ?
C70 C26 C27 C28 106.5(4) . . . . ?
C24 C26 C27 C28 -135.5(3) . . . . ?
C12 C11 C28 C29 0.9(6) . . . . ?
C10 C11 C28 C29 -145.0(4) . . . . ?
C12 C11 C28 C27 146.5(4) . . . . ?
C10 C11 C28 C27 0.6(5) . . . . ?
C45 C27 C28 C29 4.2(6) . . . . ?
C26 C27 C28 C29 154.9(4) . . . . ?
C45 C27 C28 C11 -140.8(4) . . . . ?
C26 C27 C28 C11 9.9(5) . . . . ?
C11 C28 C29 C47 138.0(5) . . . . ?
C27 C28 C29 C47 -2.8(7) . . . . ?
C11 C28 C29 C30 -0.2(6) . . . . ?
C27 C28 C29 C30 -141.1(5) . . . . ?
C12 C13 C30 C31 -137.7(4) . . . . ?
C14 C13 C30 C31 0.5(7) . . . . ?
C12 C13 C30 C29 0.7(7) . . . . ?
C14 C13 C30 C29 138.9(5) . . . . ?
C28 C29 C30 C13 -0.6(7) . . . . ?
C47 C29 C30 C13 -143.2(4) . . . . ?
C28 C29 C30 C31 142.5(4) . . . . ?
C47 C29 C30 C31 -0.1(5) . . . . ?
C13 C30 C31 C32 0.1(7) . . . . ?
C29 C30 C31 C32 -142.7(4) . . . . ?
C13 C30 C31 C48 142.5(4) . . . . ?
C29 C30 C31 C48 -0.4(5) . . . . ?
C30 C31 C32 C15 0.0(6) . . . . ?
C48 C31 C32 C15 -138.0(5) . . . . ?
C30 C31 C32 C33 138.1(4) . . . . ?
C48 C31 C32 C33 0.1(6) . . . . ?
C14 C15 C32 C31 -0.8(7) . . . . ?
C16 C15 C32 C31 142.2(4) . . . . ?
C14 C15 C32 C33 -143.3(4) . . . . ?
C16 C15 C32 C33 -0.3(5) . . . . ?
C31 C32 C33 C50 -0.7(6) . . . . ?
C15 C32 C33 C50 142.2(4) . . . . ?
C31 C32 C33 C34 -142.4(4) . . . . ?
C15 C32 C33 C34 0.5(5) . . . . ?
C50 C33 C34 C35 0.1(6) . . . . ?
C32 C33 C34 C35 142.0(4) . . . . ?
C50 C33 C34 C16 -142.3(4) . . . . ?
C32 C33 C34 C16 -0.5(5) . . . . ?
C17 C16 C34 C35 -0.2(6) . . . . ?
C15 C16 C34 C35 -142.7(4) . . . . ?
C17 C16 C34 C33 142.8(4) . . . . ?
C15 C16 C34 C33 0.3(5) . . . . ?
C33 C34 C35 C52 1.4(6) . . . . ?
C16 C34 C35 C52 139.5(4) . . . . ?
C33 C34 C35 C36 -138.2(4) . . . . ?
C16 C34 C35 C36 -0.1(6) . . . . ?
C17 C18 C36 C37 -138.7(5) . . . . ?
C19 C18 C36 C37 0.7(7) . . . . ?
C17 C18 C36 C35 -0.8(6) . . . . ?
C19 C18 C36 C35 138.6(4) . . . . ?
C34 C35 C36 C18 0.6(6) . . . . ?
C52 C35 C36 C18 -143.0(4) . . . . ?
C34 C35 C36 C37 143.3(4) . . . . ?
C52 C35 C36 C37 -0.2(5) . . . . ?
C18 C36 C37 C38 0.4(7) . . . . ?
C35 C36 C37 C38 -141.5(4) . . . . ?
C18 C36 C37 C53 142.3(4) . . . . ?
C35 C36 C37 C53 0.4(5) . . . . ?
C53 C37 C38 C39 2.9(7) . . . . ?
C36 C37 C38 C39 140.5(5) . . . . ?
C53 C37 C38 C20 -138.9(5) . . . . ?
C36 C37 C38 C20 -1.2(7) . . . . ?
C19 C20 C38 C37 1.0(7) . . . . ?
C21 C20 C38 C37 145.4(4) . . . . ?
C19 C20 C38 C39 -144.6(4) . . . . ?
C21 C20 C38 C39 -0.1(5) . . . . ?
C37 C38 C39 C40 -4.3(6) . . . . ?
C20 C38 C39 C40 140.7(4) . . . . ?
C37 C38 C39 C22 -155.4(4) . . . . ?
C20 C38 C39 C22 -10.4(5) . . . . ?
C21 C22 C39 C40 -133.7(4) . . . . ?
C61 C22 C39 C40 103.3(5) . . . . ?
C23 C22 C39 C40 -12.7(6) . . . . ?
C21 C22 C39 C38 15.6(4) . . . . ?
C61 C22 C39 C38 -107.3(5) . . . . ?
C23 C22 C39 C38 136.6(4) . . . . ?
C38 C39 C40 C54 2.8(6) . . . . ?
C22 C39 C40 C54 149.4(4) . . . . ?
C38 C39 C40 C41 -134.2(4) . . . . ?
C22 C39 C40 C41 12.4(7) . . . . ?
C39 C40 C41 C42 1.3(7) . . . . ?
C54 C40 C41 C42 -141.4(4) . . . . ?
C39 C40 C41 C55 143.2(4) . . . . ?
C54 C40 C41 C55 0.4(5) . . . . ?
C55 C41 C42 C43 1.7(6) . . . . ?
C40 C41 C42 C43 140.1(4) . . . . ?
C55 C41 C42 C23 -152.3(4) . . . . ?
C40 C41 C42 C23 -13.9(6) . . . . ?
C25 C23 C42 C41 135.8(4) . . . . ?
C62 C23 C42 C41 -110.1(4) . . . . ?
C22 C23 C42 C41 12.2(6) . . . . ?
C25 C23 C42 C43 -20.7(4) . . . . ?
C62 C23 C42 C43 93.5(4) . . . . ?
C22 C23 C42 C43 -144.3(4) . . . . ?
C41 C42 C43 C44 -1.5(6) . . . . ?
C23 C42 C43 C44 155.8(4) . . . . ?
C41 C42 C43 C24 -156.8(4) . . . . ?
C23 C42 C43 C24 0.5(4) . . . . ?
C25 C24 C43 C44 -135.0(4) . . . . ?
C69 C24 C43 C44 111.8(4) . . . . ?
C26 C24 C43 C44 -10.9(5) . . . . ?
C25 C24 C43 C42 19.5(4) . . . . ?
C69 C24 C43 C42 -93.6(4) . . . . ?
C26 C24 C43 C42 143.6(3) . . . . ?
C42 C43 C44 C56 0.5(6) . . . . ?
C24 C43 C44 C56 152.0(4) . . . . ?
C42 C43 C44 C45 -138.1(4) . . . . ?
C24 C43 C44 C45 13.5(6) . . . . ?
C28 C27 C45 C46 -2.3(6) . . . . ?
C26 C27 C45 C46 -148.8(4) . . . . ?
C28 C27 C45 C44 134.8(4) . . . . ?
C26 C27 C45 C44 -11.6(6) . . . . ?
C43 C44 C45 C27 -2.0(6) . . . . ?
C56 C44 C45 C27 -143.7(4) . . . . ?
C43 C44 C45 C46 140.9(4) . . . . ?
C56 C44 C45 C46 -0.7(4) . . . . ?
C27 C45 C46 C47 -0.9(7) . . . . ?
C44 C45 C46 C47 -143.6(4) . . . . ?
C27 C45 C46 C57 143.3(4) . . . . ?
C44 C45 C46 C57 0.6(5) . . . . ?
C57 C46 C47 C29 -138.1(5) . . . . ?
C45 C46 C47 C29 2.3(7) . . . . ?
C57 C46 C47 C48 -1.0(7) . . . . ?
C45 C46 C47 C48 139.3(5) . . . . ?
C28 C29 C47 C46 -0.4(7) . . . . ?
C30 C29 C47 C46 142.0(4) . . . . ?
C28 C29 C47 C48 -142.0(4) . . . . ?
C30 C29 C47 C48 0.5(5) . . . . ?
C32 C31 C48 C49 0.1(7) . . . . ?
C30 C31 C48 C49 -141.9(4) . . . . ?
C32 C31 C48 C47 142.7(4) . . . . ?
C30 C31 C48 C47 0.6(5) . . . . ?
C46 C47 C48 C49 1.0(7) . . . . ?
C29 C47 C48 C49 142.0(5) . . . . ?
C46 C47 C48 C31 -141.7(4) . . . . ?
C29 C47 C48 C31 -0.7(5) . . . . ?
C31 C48 C49 C50 0.3(7) . . . . ?
C47 C48 C49 C50 -137.5(5) . . . . ?
C31 C48 C49 C58 136.9(5) . . . . ?
C47 C48 C49 C58 -0.9(7) . . . . ?
C34 C33 C50 C51 -0.9(6) . . . . ?
C32 C33 C50 C51 -138.6(4) . . . . ?
C34 C33 C50 C49 138.8(4) . . . . ?
C32 C33 C50 C49 1.1(6) . . . . ?
C48 C49 C50 C33 -0.9(7) . . . . ?
C58 C49 C50 C33 -142.7(4) . . . . ?
C48 C49 C50 C51 142.4(4) . . . . ?
C58 C49 C50 C51 0.6(5) . . . . ?
C33 C50 C51 C52 0.1(6) . . . . ?
C49 C50 C51 C52 -143.5(4) . . . . ?
C33 C50 C51 C59 143.4(4) . . . . ?
C49 C50 C51 C59 -0.2(5) . . . . ?
C50 C51 C52 C35 1.4(6) . . . . ?
C59 C51 C52 C35 -137.5(4) . . . . ?
C50 C51 C52 C53 137.6(5) . . . . ?
C59 C51 C52 C53 -1.2(7) . . . . ?
C34 C35 C52 C51 -2.1(6) . . . . ?
C36 C35 C52 C51 141.7(4) . . . . ?
C34 C35 C52 C53 -143.9(4) . . . . ?
C36 C35 C52 C53 0.0(5) . . . . ?
C38 C37 C53 C54 0.1(7) . . . . ?
C36 C37 C53 C54 -141.7(4) . . . . ?
C38 C37 C53 C52 141.4(4) . . . . ?
C36 C37 C53 C52 -0.4(5) . . . . ?
C51 C52 C53 C54 0.7(6) . . . . ?
C35 C52 C53 C54 142.0(4) . . . . ?
C51 C52 C53 C37 -141.0(4) . . . . ?
C35 C52 C53 C37 0.3(5) . . . . ?
C37 C53 C54 C60 137.5(5) . . . . ?
C52 C53 C54 C60 0.2(6) . . . . ?
C37 C53 C54 C40 -1.6(7) . . . . ?
C52 C53 C54 C40 -138.9(5) . . . . ?
C39 C40 C54 C53 0.1(7) . . . . ?
C41 C40 C54 C53 142.9(4) . . . . ?
C39 C40 C54 C60 -143.1(4) . . . . ?
C41 C40 C54 C60 -0.3(5) . . . . ?
C42 C41 C55 C56 -0.9(7) . . . . ?
C40 C41 C55 C56 -142.9(4) . . . . ?
C42 C41 C55 C60 141.6(4) . . . . ?
C40 C41 C55 C60 -0.4(5) . . . . ?
C41 C55 C56 C44 0.0(6) . . . . ?
C60 C55 C56 C44 -138.0(4) . . . . ?
C41 C55 C56 C57 136.9(5) . . . . ?
C60 C55 C56 C57 -1.1(6) . . . . ?
C43 C44 C56 C55 0.2(6) . . . . ?
C45 C44 C56 C55 142.6(4) . . . . ?
C43 C44 C56 C57 -141.8(4) . . . . ?
C45 C44 C56 C57 0.5(5) . . . . ?
C55 C56 C57 C58 1.7(6) . . . . ?
C44 C56 C57 C58 143.6(4) . . . . ?
C55 C56 C57 C46 -141.9(4) . . . . ?
C44 C56 C57 C46 -0.1(5) . . . . ?
C47 C46 C57 C58 1.0(7) . . . . ?
C45 C46 C57 C58 -143.5(4) . . . . ?
C47 C46 C57 C56 144.2(4) . . . . ?
C45 C46 C57 C56 -0.3(5) . . . . ?
C56 C57 C58 C59 -1.1(7) . . . . ?
C46 C57 C58 C59 138.2(5) . . . . ?
C56 C57 C58 C49 -140.3(5) . . . . ?
C46 C57 C58 C49 -0.9(7) . . . . ?
C48 C49 C58 C57 0.9(7) . . . . ?
C50 C49 C58 C57 142.5(4) . . . . ?
C48 C49 C58 C59 -142.4(5) . . . . ?
C50 C49 C58 C59 -0.7(5) . . . . ?
C57 C58 C59 C60 -0.2(7) . . . . ?
C49 C58 C59 C60 142.5(5) . . . . ?
C57 C58 C59 C51 -142.2(4) . . . . ?
C49 C58 C59 C51 0.6(5) . . . . ?
C52 C51 C59 C60 0.9(7) . . . . ?
C50 C51 C59 C60 -142.8(4) . . . . ?
C52 C51 C59 C58 143.5(4) . . . . ?
C50 C51 C59 C58 -0.2(5) . . . . ?
C58 C59 C60 C54 -137.5(5) . . . . ?
C51 C59 C60 C54 0.0(7) . . . . ?
C58 C59 C60 C55 0.9(7) . . . . ?
C51 C59 C60 C55 138.4(5) . . . . ?
C53 C54 C60 C59 -0.5(7) . . . . ?
C40 C54 C60 C59 142.4(4) . . . . ?
C53 C54 C60 C55 -142.8(4) . . . . ?
C40 C54 C60 C55 0.1(5) . . . . ?
C56 C55 C60 C59 -0.3(7) . . . . ?
C41 C55 C60 C59 -143.0(4) . . . . ?
C56 C55 C60 C54 142.8(4) . . . . ?
C41 C55 C60 C54 0.2(5) . . . . ?
C21 C22 C61 N1 144.8(4) . . . . ?
C39 C22 C61 N1 -99.5(5) . . . . ?
C23 C22 C61 N1 23.3(5) . . . . ?
C22 C61 N1 C62 -41.3(5) . . . . ?
C22 C61 N1 C71 -160.8(4) . . . . ?
C71 N1 C62 C63 -79.9(5) . . . . ?
C61 N1 C62 C63 161.0(4) . . . . ?
C71 N1 C62 C23 159.5(4) . . . . ?
C61 N1 C62 C23 40.4(4) . . . . ?
C25 C23 C62 N1 -148.9(3) . . . . ?
C42 C23 C62 N1 102.1(4) . . . . ?
C22 C23 C62 N1 -25.2(4) . . . . ?
C25 C23 C62 C63 86.6(4) . . . . ?
C42 C23 C62 C63 -22.5(5) . . . . ?
C22 C23 C62 C63 -149.8(3) . . . . ?
N1 C62 C63 C64 -9.0(5) . . . . ?
C23 C62 C63 C64 107.6(4) . . . . ?
N1 C62 C63 C68 179.5(3) . . . . ?
C23 C62 C63 C68 -63.9(5) . . . . ?
C68 C63 C64 C65 -1.4(6) . . . . ?
C62 C63 C64 C65 -173.1(4) . . . . ?
C63 C64 C65 C66 0.2(7) . . . . ?
C64 C65 C66 C67 1.2(6) . . . . ?
C65 C66 C67 C68 -1.4(6) . . . . ?
C66 C67 C68 C63 0.3(6) . . . . ?
C66 C67 C68 C69 172.1(4) . . . . ?
C64 C63 C68 C67 1.1(6) . . . . ?
C62 C63 C68 C67 172.7(4) . . . . ?
C64 C63 C68 C69 -170.5(4) . . . . ?
C62 C63 C68 C69 1.0(6) . . . . ?
C67 C68 C69 N2 9.3(5) . . . . ?
C63 C68 C69 N2 -179.0(3) . . . . ?
C67 C68 C69 C24 -108.5(4) . . . . ?
C63 C68 C69 C24 63.2(5) . . . . ?
C25 C24 C69 N2 147.0(3) . . . . ?
C43 C24 C69 N2 -104.3(4) . . . . ?
C26 C24 C69 N2 23.8(4) . . . . ?
C25 C24 C69 C68 -87.8(4) . . . . ?
C43 C24 C69 C68 21.0(5) . . . . ?
C26 C24 C69 C68 149.1(3) . . . . ?
C68 C69 N2 C70 -159.2(3) . . . . ?
C24 C69 N2 C70 -38.2(4) . . . . ?
C68 C69 N2 C77 81.0(4) . . . . ?
C24 C69 N2 C77 -158.0(3) . . . . ?
C69 N2 C70 C26 39.0(4) . . . . ?
C77 N2 C70 C26 157.9(3) . . . . ?
C27 C26 C70 N2 101.7(4) . . . . ?
C10 C26 C70 N2 -144.2(4) . . . . ?
C24 C26 C70 N2 -22.2(4) . . . . ?
C62 N1 C71 C72 176.1(4) . . . . ?
C61 N1 C71 C72 -68.0(5) . . . . ?
N1 C71 C72 C79 179(3) . . . . ?
N1 C71 C72 C73 -60.5(6) . . . . ?
N1 C71 C72 C81 170.9(13) . . . . ?
C79 C72 C73 C74 54(3) . . . . ?
C71 C72 C73 C74 -70.5(6) . . . . ?
C81 C72 C73 C74 54.9(17) . . . . ?
C72 C73 C74 C75 169.0(5) . . . . ?
C73 C74 C75 C76 -178.4(6) . . . . ?
C69 N2 C77 C78 -179.2(4) . . . . ?
C70 N2 C77 C78 64.9(5) . . . . ?
N2 C77 C78 C85 65.9(13) . . . . ?
N2 C77 C78 C87 -172.5(14) . . . . ?
N2 C77 C78 C83 43.6(10) . . . . ?
N2 C77 C78 C91 173.4(7) . . . . ?
C71 C72 C79 C80 -172(3) . . . . ?
C73 C72 C79 C80 65(5) . . . . ?
C71 C72 C81 C82 -58(3) . . . . ?
C73 C72 C81 C82 175.8(17) . . . . ?
C77 C78 C83 C84 -168.8(8) . . . . ?
C91 C78 C83 C84 64.6(13) . . . . ?
C87 C78 C85 C86 64(2) . . . . ?
C77 C78 C85 C86 -172.7(13) . . . . ?
C85 C78 C87 C88 -148(3) . . . . ?
C77 C78 C87 C88 93(3) . . . . ?
C78 C87 C88 C89 -168.9(19) . . . . ?
C87 C88 C89 C90 -173(3) . . . . ?
C83 C78 C91 C92 -165.4(11) . . . . ?
C77 C78 C91 C92 63.6(11) . . . . ?
C78 C91 C92 C93 61.4(13) . . . . ?
C91 C92 C93 C94 66.7(12) . . . . ?

_refine_diff_density_max         0.509
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.062

