# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2023

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

data_1_sq
_database_code_depnum_ccdc_archive 'CCDC 2216825'
loop_
_audit_author_name
_audit_author_address
'Huan Cong'
;Technical Institute of Physics and Chemistry, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2022-11-01 deposited with the CCDC.	2023-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C114 H75 N3 O6'
_chemical_formula_weight         1582.77

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   21.5241(6)
_cell_length_b                   26.6610(4)
_cell_length_c                   42.4881(14)
_cell_angle_alpha                90
_cell_angle_beta                 100.448(3)
_cell_angle_gamma                90
_cell_volume                     23977.7(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    180.00(11)
_cell_measurement_reflns_used    18890
_cell_measurement_theta_min      2.4150
_cell_measurement_theta_max      22.5500

_exptl_crystal_description       plate-like
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.877
_exptl_crystal_F_000             6624
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    0.054
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.51397
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.520
_oxdiff_exptl_absorpt_empirical_full_max 1.475
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      180.00(11)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            122106
_diffrn_reflns_av_unetI/netI     0.0600
_diffrn_reflns_av_R_equivalents  0.0677
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_theta_min         2.309
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_full        25.026
_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             21183
_reflns_number_gt                10629
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0778P)²+29.1046P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         21183
_refine_ls_number_parameters     1111
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1393
_refine_ls_R_factor_gt           0.0790
_refine_ls_wR_factor_ref         0.2220
_refine_ls_wR_factor_gt          0.1946
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_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
O1 O 1.00483(13) 0.94981(8) 0.52226(7) 0.0859(9) Uani 1 1 d . . . . .
O2 O 0.93109(13) 0.96671(8) 0.47943(7) 0.0861(9) Uani 1 1 d . . . . .
H2 H 0.9566 0.9878 0.4758 0.129 Uiso 1 1 calc R U . . .
O3 O 1.18932(17) 0.02327(12) 0.74609(9) 0.1143(11) Uani 1 1 d . . . . .
O4 O 1.11043(17) -0.03190(12) 0.73836(9) 0.1245(13) Uani 1 1 d . . . . .
H4 H 1.1390 -0.0509 0.7462 0.187 Uiso 1 1 calc R U . . .
O5 O 0.19092(18) 0.09840(12) 0.26631(9) 0.1255(13) Uani 1 1 d . . . . .
O6 O 0.27138(16) 0.04498(13) 0.26957(9) 0.1196(12) Uani 1 1 d . . . . .
H6 H 0.2453 0.0292 0.2569 0.179 Uiso 1 1 calc R U . . .
N1 N 0.78442(13) 0.59128(8) 0.51091(7) 0.0654(8) Uani 1 1 d . . . . .
N2 N 0.84106(13) 0.27506(9) 0.63283(7) 0.0686(9) Uani 1 1 d . . . . .
N3 N 0.51743(13) 0.30326(9) 0.43691(7) 0.0643(8) Uani 1 1 d . . . . .
C1 C 0.80426(15) 0.64181(11) 0.50913(9) 0.0589(9) Uani 1 1 d . . . . .
C2 C 0.80789(16) 0.66530(11) 0.48066(10) 0.0646(10) Uani 1 1 d . . . . .
H2A H 0.7960 0.6480 0.4615 0.077 Uiso 1 1 calc R U . . .
C3 C 0.82902(16) 0.71452(11) 0.48003(10) 0.0665(10) Uani 1 1 d . . . . .
H3 H 0.8304 0.7298 0.4605 0.080 Uiso 1 1 calc R U . . .
C4 C 0.84817(15) 0.74117(11) 0.50829(9) 0.0571(9) Uani 1 1 d . . . . .
C5 C 0.84505(17) 0.71743(12) 0.53632(10) 0.0699(11) Uani 1 1 d . . . . .
H5 H 0.8579 0.7345 0.5555 0.084 Uiso 1 1 calc R U . . .
C6 C 0.82313(18) 0.66815(12) 0.53709(10) 0.0730(11) Uani 1 1 d . . . . .
H6A H 0.8213 0.6531 0.5566 0.088 Uiso 1 1 calc R U . . .
C7 C 0.87364(15) 0.79267(10) 0.50720(9) 0.0598(10) Uani 1 1 d . . . . .
C8 C 0.91930(16) 0.81085(11) 0.53213(9) 0.0648(10) Uani 1 1 d . . . . .
H8 H 0.9316 0.7912 0.5503 0.078 Uiso 1 1 calc R U . . .
C9 C 0.94652(16) 0.85740(11) 0.53044(9) 0.0656(10) Uani 1 1 d . . . . .
H9 H 0.9777 0.8684 0.5471 0.079 Uiso 1 1 calc R U . . .
C10 C 0.92757(16) 0.88779(11) 0.50402(10) 0.0642(10) Uani 1 1 d . . . . .
C11 C 0.88125(16) 0.87101(11) 0.47918(10) 0.0677(10) Uani 1 1 d . . . . .
H11 H 0.8681 0.8913 0.4614 0.081 Uiso 1 1 calc R U . . .
C12 C 0.85469(16) 0.82432(11) 0.48081(9) 0.0644(10) Uani 1 1 d . . . . .
H12 H 0.8235 0.8135 0.4641 0.077 Uiso 1 1 calc R U . . .
C13 C 0.95788(19) 0.93757(12) 0.50279(11) 0.0713(11) Uani 1 1 d . . . . .
C14 C 0.82361(17) 0.55986(11) 0.53385(10) 0.0639(10) Uani 1 1 d . . . . .
C15 C 0.79952(18) 0.53336(13) 0.55585(10) 0.0760(12) Uani 1 1 d . . . . .
H15 H 0.7570 0.5365 0.5570 0.091 Uiso 1 1 calc R U . . .
C16 C 0.83835(19) 0.50097(13) 0.57706(10) 0.0779(12) Uani 1 1 d . . . . .
H16 H 0.8214 0.4833 0.5924 0.093 Uiso 1 1 calc R U . . .
C17 C 0.90159(17) 0.49526(12) 0.57529(9) 0.0639(10) Uani 1 1 d . . . . .
C18 C 0.92480(18) 0.52238(12) 0.55245(10) 0.0716(11) Uani 1 1 d . . . . .
H18 H 0.9671 0.5191 0.5508 0.086 Uiso 1 1 calc R U . . .
C19 C 0.88607(18) 0.55467(12) 0.53178(10) 0.0707(11) Uani 1 1 d . . . . .
H19 H 0.9027 0.5728 0.5165 0.085 Uiso 1 1 calc R U . . .
C20 C 0.94539(17) 0.46291(12) 0.59954(9) 0.0661(10) Uani 1 1 d . . . . .
C21 C 0.97301(19) 0.49480(13) 0.62887(10) 0.0693(11) Uani 1 1 d . . . . .
C22 C 0.9421(2) 0.52296(15) 0.64794(11) 0.0874(13) Uani 1 1 d . . . . .
H22 H 0.8982 0.5246 0.6440 0.105 Uiso 1 1 calc R U . . .
C23 C 0.9767(3) 0.54887(17) 0.67311(12) 0.1067(16) Uani 1 1 d . . . . .
H23 H 0.9561 0.5686 0.6861 0.128 Uiso 1 1 calc R U . . .
C24 C 1.0419(3) 0.5459(2) 0.67938(15) 0.122(2) Uani 1 1 d . . . . .
H24 H 1.0644 0.5635 0.6967 0.146 Uiso 1 1 calc R U . . .
C25 C 1.0747(2) 0.51747(19) 0.66059(14) 0.1077(17) Uani 1 1 d . . . . .
H25 H 1.1185 0.5155 0.6650 0.129 Uiso 1 1 calc R U . . .
C26 C 1.0391(2) 0.49189(14) 0.63475(11) 0.0803(12) Uani 1 1 d . . . . .
C27 C 1.0595(2) 0.46193(15) 0.61015(11) 0.0804(12) Uani 1 1 d . . . . .
C28 C 1.1196(2) 0.44912(18) 0.60509(15) 0.0976(15) Uani 1 1 d . . . . .
H28 H 1.1551 0.4589 0.6197 0.117 Uiso 1 1 calc R U . . .
C29 C 1.1262(2) 0.4218(2) 0.57834(16) 0.1083(17) Uani 1 1 d . . . . .
H29 H 1.1663 0.4135 0.5748 0.130 Uiso 1 1 calc R U . . .
C30 C 1.0735(3) 0.40667(16) 0.55681(13) 0.0962(14) Uani 1 1 d . . . . .
H30 H 1.0784 0.3882 0.5389 0.115 Uiso 1 1 calc R U . . .
C31 C 1.0132(2) 0.41892(15) 0.56178(12) 0.0842(13) Uani 1 1 d . . . . .
H31 H 0.9779 0.4085 0.5472 0.101 Uiso 1 1 calc R U . . .
C32 C 1.00566(18) 0.44657(13) 0.58839(11) 0.0721(11) Uani 1 1 d . . . . .
C33 C 0.91283(16) 0.41522(11) 0.60933(9) 0.0615(10) Uani 1 1 d . . . . .
C34 C 0.91937(17) 0.39945(12) 0.64037(10) 0.0704(11) Uani 1 1 d . . . . .
H34 H 0.9410 0.4197 0.6565 0.084 Uiso 1 1 calc R U . . .
C35 C 0.89493(17) 0.35434(13) 0.64845(9) 0.0716(11) Uani 1 1 d . . . . .
H35 H 0.8991 0.3454 0.6699 0.086 Uiso 1 1 calc R U . . .
C36 C 0.86440(17) 0.32245(12) 0.62516(9) 0.0661(10) Uani 1 1 d . . . . .
C37 C 0.85697(17) 0.33867(12) 0.59378(10) 0.0713(11) Uani 1 1 d . . . . .
H37 H 0.8359 0.3181 0.5776 0.086 Uiso 1 1 calc R U . . .
C38 C 0.87969(17) 0.38418(12) 0.58581(10) 0.0725(11) Uani 1 1 d . . . . .
H38 H 0.8729 0.3943 0.5645 0.087 Uiso 1 1 calc R U . . .
C39 C 0.88015(16) 0.24200(11) 0.65361(9) 0.0625(10) Uani 1 1 d . . . . .
C40 C 0.85568(18) 0.20232(13) 0.66786(10) 0.0791(12) Uani 1 1 d . . . . .
H40 H 0.8121 0.1991 0.6656 0.095 Uiso 1 1 calc R U . . .
C41 C 0.89388(19) 0.16713(13) 0.68543(10) 0.0763(12) Uani 1 1 d . . . . .
H41 H 0.8755 0.1405 0.6945 0.092 Uiso 1 1 calc R U . . .
C42 C 0.95883(18) 0.17042(13) 0.68989(9) 0.0664(10) Uani 1 1 d . . . . .
C43 C 0.98356(17) 0.21217(12) 0.67726(9) 0.0683(10) Uani 1 1 d . . . . .
H43 H 1.0271 0.2168 0.6811 0.082 Uiso 1 1 calc R U . . .
C44 C 0.94548(17) 0.24726(12) 0.65912(9) 0.0652(10) Uani 1 1 d . . . . .
H44 H 0.9637 0.2745 0.6506 0.078 Uiso 1 1 calc R U . . .
C45 C 1.00171(19) 0.12980(14) 0.70510(9) 0.0748(11) Uani 1 1 d . . . . .
C46 C 0.9828(2) 0.08031(14) 0.70217(10) 0.0851(13) Uani 1 1 d . . . . .
H46 H 0.9417 0.0724 0.6925 0.102 Uiso 1 1 calc R U . . .
C47 C 1.0250(2) 0.04208(15) 0.71367(10) 0.0958(15) Uani 1 1 d . . . . .
H47 H 1.0117 0.0089 0.7119 0.115 Uiso 1 1 calc R U . . .
C48 C 1.0860(2) 0.05303(16) 0.72756(10) 0.0861(13) Uani 1 1 d . . . . .
C49 C 1.1047(2) 0.10238(16) 0.73130(11) 0.0922(14) Uani 1 1 d . . . . .
H49 H 1.1456 0.1100 0.7415 0.111 Uiso 1 1 calc R U . . .
C50 C 1.0634(2) 0.14082(15) 0.72003(10) 0.0859(13) Uani 1 1 d . . . . .
H50 H 1.0767 0.1740 0.7224 0.103 Uiso 1 1 calc R U . . .
C51 C 1.1319(3) 0.01245(19) 0.73788(11) 0.0977(15) Uani 1 1 d . . . . .
C52 C 0.78233(17) 0.20963(13) 0.59937(10) 0.0757(12) Uani 1 1 d . . . . .
H52 H 0.8182 0.1895 0.6023 0.091 Uiso 1 1 calc R U . . .
C53 C 0.78472(17) 0.25660(12) 0.61329(9) 0.0662(11) Uani 1 1 d . . . . .
C54 C 0.73195(17) 0.28701(13) 0.60681(10) 0.0756(12) Uani 1 1 d . . . . .
H54 H 0.7332 0.3191 0.6155 0.091 Uiso 1 1 calc R U . . .
C55 C 0.67759(18) 0.27002(13) 0.58756(10) 0.0781(12) Uani 1 1 d . . . . .
H55 H 0.6429 0.2914 0.5831 0.094 Uiso 1 1 calc R U . . .
C56 C 0.67282(16) 0.22239(11) 0.57461(9) 0.0616(10) Uani 1 1 d . . . . .
C57 C 0.72639(17) 0.19260(12) 0.58096(10) 0.0715(11) Uani 1 1 d . . . . .
H57 H 0.7248 0.1603 0.5726 0.086 Uiso 1 1 calc R U . . .
C58 C 0.60950(16) 0.20320(11) 0.55570(9) 0.0608(10) Uani 1 1 d . . . . .
C59 C 0.61468(17) 0.14862(13) 0.54500(10) 0.0656(10) Uani 1 1 d . . . . .
C60 C 0.64118(18) 0.13106(13) 0.52039(11) 0.0748(12) Uani 1 1 d . . . . .
H60 H 0.6598 0.1533 0.5080 0.090 Uiso 1 1 calc R U . . .
C61 C 0.6406(2) 0.07991(14) 0.51362(12) 0.0896(14) Uani 1 1 d . . . . .
H61 H 0.6573 0.0679 0.4963 0.108 Uiso 1 1 calc R U . . .
C62 C 0.6150(2) 0.04742(16) 0.53292(14) 0.0961(16) Uani 1 1 d . . . . .
H62 H 0.6166 0.0131 0.5293 0.115 Uiso 1 1 calc R U . . .
C63 C 0.5870(2) 0.06466(15) 0.55745(13) 0.0917(15) Uani 1 1 d . . . . .
H63 H 0.5696 0.0423 0.5702 0.110 Uiso 1 1 calc R U . . .
C64 C 0.58511(18) 0.11678(14) 0.56296(10) 0.0732(11) Uani 1 1 d . . . . .
C65 C 0.55311(19) 0.14579(15) 0.58359(11) 0.0744(11) Uani 1 1 d . . . . .
C66 C 0.5145(3) 0.1316(2) 0.60388(13) 0.1022(15) Uani 1 1 d . . . . .
H66 H 0.5078 0.0977 0.6073 0.123 Uiso 1 1 calc R U . . .
C67 C 0.4853(3) 0.1673(3) 0.61944(14) 0.1211(18) Uani 1 1 d . . . . .
H67 H 0.4588 0.1574 0.6334 0.145 Uiso 1 1 calc R U . . .
C68 C 0.4950(2) 0.2180(2) 0.61454(13) 0.1079(16) Uani 1 1 d . . . . .
H68 H 0.4749 0.2420 0.6251 0.129 Uiso 1 1 calc R U . . .
C69 C 0.5347(2) 0.23281(17) 0.59387(11) 0.0841(12) Uani 1 1 d . . . . .
H69 H 0.5416 0.2667 0.5905 0.101 Uiso 1 1 calc R U . . .
C70 C 0.56353(17) 0.19715(14) 0.57854(10) 0.0690(11) Uani 1 1 d . . . . .
C71 C 0.58572(15) 0.23486(11) 0.52606(9) 0.0581(9) Uani 1 1 d . . . . .
C72 C 0.62431(17) 0.26400(12) 0.51107(10) 0.0716(11) Uani 1 1 d . . . . .
H72 H 0.6662 0.2685 0.5209 0.086 Uiso 1 1 calc R U . . .
C73 C 0.60298(17) 0.28683(13) 0.48195(10) 0.0716(11) Uani 1 1 d . . . . .
H73 H 0.6306 0.3059 0.4723 0.086 Uiso 1 1 calc R U . . .
C74 C 0.54083(16) 0.28143(11) 0.46713(9) 0.0570(9) Uani 1 1 d . . . . .
C75 C 0.50130(17) 0.25303(12) 0.48225(9) 0.0641(10) Uani 1 1 d . . . . .
H75 H 0.4590 0.2496 0.4728 0.077 Uiso 1 1 calc R U . . .
C76 C 0.52306(16) 0.22995(12) 0.51077(9) 0.0647(10) Uani 1 1 d . . . . .
H76 H 0.4955 0.2105 0.5202 0.078 Uiso 1 1 calc R U . . .
C77 C 0.47876(16) 0.27381(11) 0.41330(9) 0.0614(10) Uani 1 1 d . . . . .
C78 C 0.43113(17) 0.29544(12) 0.39158(10) 0.0751(12) Uani 1 1 d . . . . .
H78 H 0.4231 0.3296 0.3926 0.090 Uiso 1 1 calc R U . . .
C79 C 0.39494(18) 0.26596(13) 0.36808(10) 0.0827(13) Uani 1 1 d . . . . .
H79 H 0.3638 0.2812 0.3531 0.099 Uiso 1 1 calc R U . . .
C80 C 0.40359(17) 0.21531(13) 0.36627(9) 0.0705(11) Uani 1 1 d . . . . .
C81 C 0.45141(18) 0.19392(12) 0.38845(9) 0.0704(11) Uani 1 1 d . . . . .
H81 H 0.4587 0.1596 0.3877 0.084 Uiso 1 1 calc R U . . .
C82 C 0.48823(17) 0.22231(12) 0.41147(9) 0.0682(10) Uani 1 1 d . . . . .
H82 H 0.5200 0.2070 0.4261 0.082 Uiso 1 1 calc R U . . .
C83 C 0.36474(18) 0.18340(14) 0.34136(10) 0.0765(12) Uani 1 1 d . . . . .
C84 C 0.3036(2) 0.19646(17) 0.32897(14) 0.125(2) Uani 1 1 d . . . . .
H84 H 0.2871 0.2263 0.3354 0.150 Uiso 1 1 calc R U . . .
C85 C 0.2654(2) 0.16522(19) 0.30670(15) 0.135(2) Uani 1 1 d . . . . .
H85 H 0.2242 0.1746 0.2981 0.162 Uiso 1 1 calc R U . . .
C86 C 0.2894(2) 0.12130(16) 0.29791(11) 0.0916(14) Uani 1 1 d . . . . .
C87 C 0.3511(2) 0.10842(14) 0.30912(10) 0.0889(13) Uani 1 1 d . . . . .
H87 H 0.3678 0.0790 0.3023 0.107 Uiso 1 1 calc R U . . .
C88 C 0.3885(2) 0.13987(15) 0.33083(10) 0.0852(13) Uani 1 1 d . . . . .
H88 H 0.4304 0.1313 0.3384 0.102 Uiso 1 1 calc R U . . .
C89 C 0.2471(3) 0.08657(18) 0.27635(12) 0.1004(16) Uani 1 1 d . . . . .
C90 C 0.54102(16) 0.35029(11) 0.42879(9) 0.0571(9) Uani 1 1 d . U . . .
C91 C 0.55750(17) 0.35813(12) 0.39953(10) 0.0662(10) Uani 1 1 d . U . . .
H91 H 0.5507 0.3328 0.3842 0.079 Uiso 1 1 calc R U . . .
C92 C 0.58391(17) 0.40277(12) 0.39223(9) 0.0678(10) Uani 1 1 d . . . . .
H92 H 0.5946 0.4071 0.3722 0.081 Uiso 1 1 calc R U . . .
C93 C 0.59470(17) 0.44143(11) 0.41457(10) 0.0628(10) Uani 1 1 d . . . . .
C94 C 0.57530(18) 0.43438(12) 0.44328(10) 0.0716(11) Uani 1 1 d . . . . .
H94 H 0.5797 0.4604 0.4581 0.086 Uiso 1 1 calc R U . . .
C95 C 0.54928(17) 0.38936(11) 0.45068(9) 0.0650(10) Uani 1 1 d . . . . .
H95 H 0.5373 0.3853 0.4705 0.078 Uiso 1 1 calc R U . . .
C96 C 0.6251(2) 0.49083(12) 0.40586(10) 0.0706(11) Uani 1 1 d . . . . .
C97 C 0.5750(2) 0.52406(14) 0.38652(11) 0.0804(13) Uani 1 1 d . . . . .
C98 C 0.5217(2) 0.54478(14) 0.39592(12) 0.0951(16) Uani 1 1 d . . . . .
H98 H 0.5128 0.5389 0.4162 0.114 Uiso 1 1 calc R U . . .
C99 C 0.4818(3) 0.57484(17) 0.37377(16) 0.120(2) Uani 1 1 d . . . . .
H99 H 0.4458 0.5894 0.3792 0.144 Uiso 1 1 calc R U . . .
C100 C 0.4966(4) 0.5826(2) 0.34382(18) 0.135(3) Uani 1 1 d . . . . .
H100 H 0.4697 0.6022 0.3292 0.162 Uiso 1 1 calc R U . . .
C101 C 0.5501(4) 0.5621(2) 0.33471(16) 0.137(2) Uani 1 1 d . . . . .
H101 H 0.5591 0.5684 0.3145 0.164 Uiso 1 1 calc R U . . .
C102 C 0.5895(3) 0.53235(17) 0.35624(13) 0.0996(17) Uani 1 1 d . . . . .
C103 C 0.6476(3) 0.50527(19) 0.35327(15) 0.1009(16) Uani 1 1 d . . . . .
C104 C 0.6795(4) 0.5009(3) 0.32731(16) 0.133(2) Uani 1 1 d . . . . .
H104 H 0.6655 0.5176 0.3081 0.159 Uiso 1 1 calc R U . . .
C105 C 0.7326(4) 0.4706(4) 0.3316(2) 0.157(3) Uani 1 1 d . . . . .
H105 H 0.7539 0.4663 0.3146 0.188 Uiso 1 1 calc R U . . .
C106 C 0.7549(3) 0.4468(3) 0.3599(2) 0.132(2) Uani 1 1 d . . . . .
H106 H 0.7910 0.4270 0.3622 0.159 Uiso 1 1 calc R U . . .
C107 C 0.7228(3) 0.45267(19) 0.38485(15) 0.1024(15) Uani 1 1 d . . . . .
H107 H 0.7378 0.4368 0.4042 0.123 Uiso 1 1 calc R U . . .
C108 C 0.6683(3) 0.48177(16) 0.38182(12) 0.0843(13) Uani 1 1 d . . . . .
C109 C 0.66282(17) 0.51761(11) 0.43506(9) 0.0668(10) Uani 1 1 d . . . . .
C110 C 0.70480(19) 0.49204(12) 0.45731(10) 0.0815(13) Uani 1 1 d . . . . .
H110 H 0.7065 0.4573 0.4559 0.098 Uiso 1 1 calc R U . . .
C111 C 0.74459(18) 0.51595(11) 0.48168(10) 0.0756(12) Uani 1 1 d . . . . .
H111 H 0.7729 0.4971 0.4961 0.091 Uiso 1 1 calc R U . . .
C112 C 0.74335(16) 0.56726(11) 0.48522(9) 0.0623(10) Uani 1 1 d . . . . .
C113 C 0.69888(16) 0.59367(11) 0.46379(9) 0.0664(10) Uani 1 1 d . . . . .
H113 H 0.6951 0.6282 0.4661 0.080 Uiso 1 1 calc R U . . .
C114 C 0.65997(17) 0.56919(12) 0.43893(9) 0.0682(10) Uani 1 1 d . . . . .
H114 H 0.6313 0.5878 0.4245 0.082 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
O1 C13 1.228(4) . ?
O2 C13 1.309(4) . ?
O2 H2 0.8200 . ?
O3 C51 1.255(5) . ?
O4 C51 1.271(5) . ?
O4 H4 0.8200 . ?
O5 C89 1.247(6) . ?
O6 C89 1.281(6) . ?
O6 H6 0.8200 . ?
N1 C1 1.419(4) . ?
N1 C112 1.426(4) . ?
N1 C14 1.437(4) . ?
N2 C39 1.412(4) . ?
N2 C36 1.419(4) . ?
N2 C53 1.427(4) . ?
N3 C74 1.416(4) . ?
N3 C90 1.419(4) . ?
N3 C77 1.419(4) . ?
C1 C6 1.376(5) . ?
C1 C2 1.377(5) . ?
C2 C3 1.391(4) . ?
C2 H2A 0.9300 . ?
C3 C4 1.392(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.361(5) . ?
C4 C7 1.482(4) . ?
C5 C6 1.398(4) . ?
C5 H5 0.9300 . ?
C6 H6A 0.9300 . ?
C7 C8 1.395(5) . ?
C7 C12 1.404(5) . ?
C8 C9 1.380(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.384(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.388(5) . ?
C10 C13 1.484(4) . ?
C11 C12 1.377(4) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C14 C15 1.348(5) . ?
C14 C19 1.370(5) . ?
C15 C16 1.408(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.385(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.375(5) . ?
C17 C20 1.530(5) . ?
C18 C19 1.393(5) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C32 1.523(6) . ?
C20 C21 1.537(5) . ?
C20 C33 1.545(5) . ?
C21 C22 1.363(6) . ?
C21 C26 1.402(5) . ?
C22 C23 1.374(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.383(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.383(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.397(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.445(6) . ?
C27 C28 1.392(6) . ?
C27 C32 1.406(5) . ?
C28 C29 1.379(7) . ?
C28 H28 0.9300 . ?
C29 C30 1.381(7) . ?
C29 H29 0.9300 . ?
C30 C31 1.391(6) . ?
C30 H30 0.9300 . ?
C31 C32 1.384(6) . ?
C31 H31 0.9300 . ?
C33 C34 1.367(5) . ?
C33 C38 1.391(5) . ?
C34 C35 1.381(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.378(5) . ?
C35 H35 0.9300 . ?
C36 C37 1.383(5) . ?
C37 C38 1.374(5) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 C40 1.371(5) . ?
C39 C44 1.390(5) . ?
C40 C41 1.375(5) . ?
C40 H40 0.9300 . ?
C41 C42 1.379(5) . ?
C41 H41 0.9300 . ?
C42 C43 1.383(5) . ?
C42 C45 1.492(5) . ?
C43 C44 1.383(4) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C45 C46 1.380(5) . ?
C45 C50 1.395(5) . ?
C46 C47 1.393(5) . ?
C46 H46 0.9300 . ?
C47 C48 1.369(6) . ?
C47 H47 0.9300 . ?
C48 C49 1.377(6) . ?
C48 C51 1.478(6) . ?
C49 C50 1.384(5) . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?
C52 C53 1.382(5) . ?
C52 C57 1.388(5) . ?
C52 H52 0.9300 . ?
C53 C54 1.382(5) . ?
C54 C55 1.377(5) . ?
C54 H54 0.9300 . ?
C55 C56 1.380(5) . ?
C55 H55 0.9300 . ?
C56 C57 1.386(5) . ?
C56 C58 1.539(4) . ?
C57 H57 0.9300 . ?
C58 C70 1.515(5) . ?
C58 C71 1.525(5) . ?
C58 C59 1.534(5) . ?
C59 C60 1.362(5) . ?
C59 C64 1.373(5) . ?
C60 C61 1.393(5) . ?
C60 H60 0.9300 . ?
C61 C62 1.375(6) . ?
C61 H61 0.9300 . ?
C62 C63 1.373(6) . ?
C62 H62 0.9300 . ?
C63 C64 1.411(6) . ?
C63 H63 0.9300 . ?
C64 C65 1.435(6) . ?
C65 C66 1.356(6) . ?
C65 C70 1.410(5) . ?
C66 C67 1.375(7) . ?
C66 H66 0.9300 . ?
C67 C68 1.391(7) . ?
C67 H67 0.9300 . ?
C68 C69 1.389(6) . ?
C68 H68 0.9300 . ?
C69 C70 1.364(5) . ?
C69 H69 0.9300 . ?
C71 C72 1.375(5) . ?
C71 C76 1.393(4) . ?
C72 C73 1.381(5) . ?
C72 H72 0.9300 . ?
C73 C74 1.379(4) . ?
C73 H73 0.9300 . ?
C74 C75 1.382(5) . ?
C75 C76 1.364(5) . ?
C75 H75 0.9300 . ?
C76 H76 0.9300 . ?
C77 C78 1.375(5) . ?
C77 C82 1.392(4) . ?
C78 C79 1.393(5) . ?
C78 H78 0.9300 . ?
C79 C80 1.367(5) . ?
C79 H79 0.9300 . ?
C80 C81 1.386(5) . ?
C80 C83 1.491(5) . ?
C81 C82 1.370(5) . ?
C81 H81 0.9300 . ?
C82 H82 0.9300 . ?
C83 C84 1.371(6) . ?
C83 C88 1.375(5) . ?
C84 C85 1.408(6) . ?
C84 H84 0.9300 . ?
C85 C86 1.358(6) . ?
C85 H85 0.9300 . ?
C86 C87 1.372(6) . ?
C86 C89 1.491(5) . ?
C87 C88 1.390(5) . ?
C87 H87 0.9300 . ?
C88 H88 0.9300 . ?
C90 C91 1.370(5) . ?
C90 C95 1.386(5) . ?
C91 C92 1.378(5) . ?
C91 H91 0.9300 . ?
C92 C93 1.392(5) . ?
C92 H92 0.9300 . ?
C93 C94 1.372(5) . ?
C93 C96 1.545(5) . ?
C94 C95 1.385(5) . ?
C94 H94 0.9300 . ?
C95 H95 0.9300 . ?
C96 C97 1.517(6) . ?
C96 C108 1.521(6) . ?
C96 C109 1.531(5) . ?
C97 C102 1.395(6) . ?
C97 C98 1.395(6) . ?
C98 C99 1.405(6) . ?
C98 H98 0.9300 . ?
C99 C100 1.382(9) . ?
C99 H99 0.9300 . ?
C100 C101 1.391(9) . ?
C100 H100 0.9300 . ?
C101 C102 1.380(8) . ?
C101 H101 0.9300 . ?
C102 C103 1.469(7) . ?
C103 C108 1.366(6) . ?
C103 C104 1.406(8) . ?
C104 C105 1.386(9) . ?
C104 H104 0.9300 . ?
C105 C106 1.369(9) . ?
C105 H105 0.9300 . ?
C106 C107 1.375(8) . ?
C106 H106 0.9300 . ?
C107 C108 1.392(7) . ?
C107 H107 0.9300 . ?
C109 C110 1.366(5) . ?
C109 C114 1.388(4) . ?
C110 C111 1.375(5) . ?
C110 H110 0.9300 . ?
C111 C112 1.377(4) . ?
C111 H111 0.9300 . ?
C112 C113 1.387(4) . ?
C113 C114 1.386(5) . ?
C113 H113 0.9300 . ?
C114 H114 0.9300 . ?

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
C13 O2 H2 109.5 . . ?
C51 O4 H4 109.5 . . ?
C89 O6 H6 109.5 . . ?
C1 N1 C112 122.4(3) . . ?
C1 N1 C14 116.4(3) . . ?
C112 N1 C14 117.6(2) . . ?
C39 N2 C36 120.2(3) . . ?
C39 N2 C53 119.7(2) . . ?
C36 N2 C53 118.2(3) . . ?
C74 N3 C90 120.0(3) . . ?
C74 N3 C77 118.7(2) . . ?
C90 N3 C77 120.5(3) . . ?
C6 C1 C2 118.1(3) . . ?
C6 C1 N1 118.9(3) . . ?
C2 C1 N1 123.0(3) . . ?
C1 C2 C3 121.1(3) . . ?
C1 C2 H2A 119.4 . . ?
C3 C2 H2A 119.4 . . ?
C2 C3 C4 120.8(4) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 117.6(3) . . ?
C5 C4 C7 122.4(3) . . ?
C3 C4 C7 120.0(3) . . ?
C4 C5 C6 121.8(4) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C1 C6 C5 120.5(4) . . ?
C1 C6 H6A 119.8 . . ?
C5 C6 H6A 119.8 . . ?
C8 C7 C12 117.4(3) . . ?
C8 C7 C4 120.8(3) . . ?
C12 C7 C4 121.8(3) . . ?
C9 C8 C7 121.4(3) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C8 C9 C10 120.2(3) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C9 C10 C11 119.6(3) . . ?
C9 C10 C13 119.0(3) . . ?
C11 C10 C13 121.4(3) . . ?
C12 C11 C10 120.1(3) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C7 121.4(3) . . ?
C11 C12 H12 119.3 . . ?
C7 C12 H12 119.3 . . ?
O1 C13 O2 123.3(3) . . ?
O1 C13 C10 121.8(3) . . ?
O2 C13 C10 114.9(3) . . ?
C15 C14 C19 119.8(3) . . ?
C15 C14 N1 121.6(3) . . ?
C19 C14 N1 118.5(4) . . ?
C14 C15 C16 120.5(4) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C17 C16 C15 120.5(4) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C18 C17 C16 117.8(3) . . ?
C18 C17 C20 120.9(3) . . ?
C16 C17 C20 121.1(4) . . ?
C17 C18 C19 121.1(4) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C14 C19 C18 120.3(4) . . ?
C14 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C32 C20 C17 114.0(3) . . ?
C32 C20 C21 100.6(3) . . ?
C17 C20 C21 109.6(3) . . ?
C32 C20 C33 107.6(3) . . ?
C17 C20 C33 113.0(3) . . ?
C21 C20 C33 111.4(3) . . ?
C22 C21 C26 120.9(4) . . ?
C22 C21 C20 128.9(4) . . ?
C26 C21 C20 110.2(4) . . ?
C21 C22 C23 119.0(5) . . ?
C21 C22 H22 120.5 . . ?
C23 C22 H22 120.5 . . ?
C22 C23 C24 120.7(5) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C23 C24 C25 121.7(5) . . ?
C23 C24 H24 119.1 . . ?
C25 C24 H24 119.1 . . ?
C24 C25 C26 117.2(5) . . ?
C24 C25 H25 121.4 . . ?
C26 C25 H25 121.4 . . ?
C25 C26 C21 120.4(5) . . ?
C25 C26 C27 130.1(5) . . ?
C21 C26 C27 109.5(4) . . ?
C28 C27 C32 120.4(5) . . ?
C28 C27 C26 131.3(4) . . ?
C32 C27 C26 108.3(4) . . ?
C29 C28 C27 119.6(5) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C28 C29 C30 120.4(5) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C29 C30 C31 120.5(5) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C32 C31 C30 120.0(5) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C32 C27 119.2(4) . . ?
C31 C32 C20 129.7(4) . . ?
C27 C32 C20 111.0(4) . . ?
C34 C33 C38 117.4(3) . . ?
C34 C33 C20 122.7(3) . . ?
C38 C33 C20 119.7(3) . . ?
C33 C34 C35 122.0(3) . . ?
C33 C34 H34 119.0 . . ?
C35 C34 H34 119.0 . . ?
C36 C35 C34 120.8(4) . . ?
C36 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C35 C36 C37 117.1(3) . . ?
C35 C36 N2 121.8(3) . . ?
C37 C36 N2 121.0(3) . . ?
C38 C37 C36 122.0(3) . . ?
C38 C37 H37 119.0 . . ?
C36 C37 H37 119.0 . . ?
C37 C38 C33 120.5(4) . . ?
C37 C38 H38 119.7 . . ?
C33 C38 H38 119.7 . . ?
C40 C39 C44 117.5(3) . . ?
C40 C39 N2 121.6(3) . . ?
C44 C39 N2 120.8(3) . . ?
C39 C40 C41 121.8(4) . . ?
C39 C40 H40 119.1 . . ?
C41 C40 H40 119.1 . . ?
C40 C41 C42 121.5(3) . . ?
C40 C41 H41 119.2 . . ?
C42 C41 H41 119.2 . . ?
C41 C42 C43 116.7(3) . . ?
C41 C42 C45 123.0(3) . . ?
C43 C42 C45 120.1(3) . . ?
C44 C43 C42 122.0(3) . . ?
C44 C43 H43 119.0 . . ?
C42 C43 H43 119.0 . . ?
C43 C44 C39 120.3(3) . . ?
C43 C44 H44 119.8 . . ?
C39 C44 H44 119.8 . . ?
C46 C45 C50 118.9(3) . . ?
C46 C45 C42 120.4(3) . . ?
C50 C45 C42 120.5(3) . . ?
C45 C46 C47 120.4(4) . . ?
C45 C46 H46 119.8 . . ?
C47 C46 H46 119.8 . . ?
C48 C47 C46 120.5(4) . . ?
C48 C47 H47 119.7 . . ?
C46 C47 H47 119.7 . . ?
C47 C48 C49 119.4(4) . . ?
C47 C48 C51 120.6(4) . . ?
C49 C48 C51 120.0(4) . . ?
C48 C49 C50 120.8(4) . . ?
C48 C49 H49 119.6 . . ?
C50 C49 H49 119.6 . . ?
C49 C50 C45 120.0(4) . . ?
C49 C50 H50 120.0 . . ?
C45 C50 H50 120.0 . . ?
O3 C51 O4 123.5(4) . . ?
O3 C51 C48 119.1(5) . . ?
O4 C51 C48 117.4(5) . . ?
C53 C52 C57 119.9(3) . . ?
C53 C52 H52 120.0 . . ?
C57 C52 H52 120.0 . . ?
C52 C53 C54 118.7(3) . . ?
C52 C53 N2 121.5(3) . . ?
C54 C53 N2 119.6(3) . . ?
C55 C54 C53 120.3(3) . . ?
C55 C54 H54 119.9 . . ?
C53 C54 H54 119.9 . . ?
C54 C55 C56 122.2(3) . . ?
C54 C55 H55 118.9 . . ?
C56 C55 H55 118.9 . . ?
C55 C56 C57 116.8(3) . . ?
C55 C56 C58 120.6(3) . . ?
C57 C56 C58 122.5(3) . . ?
C56 C57 C52 121.9(3) . . ?
C56 C57 H57 119.1 . . ?
C52 C57 H57 119.1 . . ?
C70 C58 C71 115.3(3) . . ?
C70 C58 C59 100.4(3) . . ?
C71 C58 C59 108.2(3) . . ?
C70 C58 C56 108.7(3) . . ?
C71 C58 C56 112.3(3) . . ?
C59 C58 C56 111.4(3) . . ?
C60 C59 C64 121.0(4) . . ?
C60 C59 C58 128.1(3) . . ?
C64 C59 C58 110.8(4) . . ?
C59 C60 C61 120.4(4) . . ?
C59 C60 H60 119.8 . . ?
C61 C60 H60 119.8 . . ?
C62 C61 C60 118.9(5) . . ?
C62 C61 H61 120.6 . . ?
C60 C61 H61 120.6 . . ?
C63 C62 C61 121.3(4) . . ?
C63 C62 H62 119.3 . . ?
C61 C62 H62 119.3 . . ?
C62 C63 C64 119.1(4) . . ?
C62 C63 H63 120.5 . . ?
C64 C63 H63 120.5 . . ?
C59 C64 C63 119.1(5) . . ?
C59 C64 C65 109.2(4) . . ?
C63 C64 C65 131.6(4) . . ?
C66 C65 C70 120.1(5) . . ?
C66 C65 C64 130.9(4) . . ?
C70 C65 C64 108.9(4) . . ?
C65 C66 C67 119.9(5) . . ?
C65 C66 H66 120.1 . . ?
C67 C66 H66 120.1 . . ?
C66 C67 C68 120.5(5) . . ?
C66 C67 H67 119.7 . . ?
C68 C67 H67 119.7 . . ?
C69 C68 C67 119.8(5) . . ?
C69 C68 H68 120.1 . . ?
C67 C68 H68 120.1 . . ?
C70 C69 C68 119.3(4) . . ?
C70 C69 H69 120.3 . . ?
C68 C69 H69 120.3 . . ?
C69 C70 C65 120.4(4) . . ?
C69 C70 C58 129.7(4) . . ?
C65 C70 C58 109.9(4) . . ?
C72 C71 C76 116.9(3) . . ?
C72 C71 C58 123.7(3) . . ?
C76 C71 C58 119.0(3) . . ?
C71 C72 C73 122.2(3) . . ?
C71 C72 H72 118.9 . . ?
C73 C72 H72 118.9 . . ?
C74 C73 C72 120.0(3) . . ?
C74 C73 H73 120.0 . . ?
C72 C73 H73 120.0 . . ?
C73 C74 C75 118.2(3) . . ?
C73 C74 N3 121.8(3) . . ?
C75 C74 N3 119.9(3) . . ?
C76 C75 C74 121.3(3) . . ?
C76 C75 H75 119.4 . . ?
C74 C75 H75 119.4 . . ?
C75 C76 C71 121.3(3) . . ?
C75 C76 H76 119.4 . . ?
C71 C76 H76 119.4 . . ?
C78 C77 C82 118.4(3) . . ?
C78 C77 N3 120.8(3) . . ?
C82 C77 N3 120.8(3) . . ?
C77 C78 C79 119.8(3) . . ?
C77 C78 H78 120.1 . . ?
C79 C78 H78 120.1 . . ?
C80 C79 C78 122.2(3) . . ?
C80 C79 H79 118.9 . . ?
C78 C79 H79 118.9 . . ?
C79 C80 C81 117.4(3) . . ?
C79 C80 C83 122.6(3) . . ?
C81 C80 C83 120.0(3) . . ?
C82 C81 C80 121.4(3) . . ?
C82 C81 H81 119.3 . . ?
C80 C81 H81 119.3 . . ?
C81 C82 C77 120.9(3) . . ?
C81 C82 H82 119.6 . . ?
C77 C82 H82 119.6 . . ?
C84 C83 C88 118.5(4) . . ?
C84 C83 C80 120.2(4) . . ?
C88 C83 C80 121.2(4) . . ?
C83 C84 C85 120.7(4) . . ?
C83 C84 H84 119.7 . . ?
C85 C84 H84 119.7 . . ?
C86 C85 C84 119.4(4) . . ?
C86 C85 H85 120.3 . . ?
C84 C85 H85 120.3 . . ?
C85 C86 C87 120.8(4) . . ?
C85 C86 C89 119.0(4) . . ?
C87 C86 C89 120.2(4) . . ?
C86 C87 C88 119.1(4) . . ?
C86 C87 H87 120.4 . . ?
C88 C87 H87 120.4 . . ?
C83 C88 C87 121.4(4) . . ?
C83 C88 H88 119.3 . . ?
C87 C88 H88 119.3 . . ?
O5 C89 O6 123.5(4) . . ?
O5 C89 C86 119.9(5) . . ?
O6 C89 C86 116.5(5) . . ?
C91 C90 C95 118.1(3) . . ?
C91 C90 N3 121.3(3) . . ?
C95 C90 N3 120.6(4) . . ?
C90 C91 C92 121.4(3) . . ?
C90 C91 H91 119.3 . . ?
C92 C91 H91 119.3 . . ?
C91 C92 C93 120.7(4) . . ?
C91 C92 H92 119.6 . . ?
C93 C92 H92 119.6 . . ?
C94 C93 C92 117.7(3) . . ?
C94 C93 C96 122.7(3) . . ?
C92 C93 C96 119.6(4) . . ?
C93 C94 C95 121.4(3) . . ?
C93 C94 H94 119.3 . . ?
C95 C94 H94 119.3 . . ?
C94 C95 C90 120.5(4) . . ?
C94 C95 H95 119.8 . . ?
C90 C95 H95 119.8 . . ?
C97 C96 C108 101.0(4) . . ?
C97 C96 C109 112.8(3) . . ?
C108 C96 C109 108.6(3) . . ?
C97 C96 C93 109.7(3) . . ?
C108 C96 C93 111.3(3) . . ?
C109 C96 C93 112.9(3) . . ?
C102 C97 C98 122.3(5) . . ?
C102 C97 C96 109.7(5) . . ?
C98 C97 C96 128.1(4) . . ?
C97 C98 C99 118.0(5) . . ?
C97 C98 H98 121.0 . . ?
C99 C98 H98 121.0 . . ?
C100 C99 C98 119.1(6) . . ?
C100 C99 H99 120.4 . . ?
C98 C99 H99 120.4 . . ?
C99 C100 C101 122.6(6) . . ?
C99 C100 H100 118.7 . . ?
C101 C100 H100 118.7 . . ?
C102 C101 C100 118.7(7) . . ?
C102 C101 H101 120.6 . . ?
C100 C101 H101 120.6 . . ?
C101 C102 C97 119.3(7) . . ?
C101 C102 C103 131.0(7) . . ?
C97 C102 C103 109.7(5) . . ?
C108 C103 C104 122.1(7) . . ?
C108 C103 C102 107.2(6) . . ?
C104 C103 C102 130.7(7) . . ?
C105 C104 C103 117.1(7) . . ?
C105 C104 H104 121.5 . . ?
C103 C104 H104 121.5 . . ?
C106 C105 C104 122.3(8) . . ?
C106 C105 H105 118.8 . . ?
C104 C105 H105 118.8 . . ?
C105 C106 C107 118.7(8) . . ?
C105 C106 H106 120.7 . . ?
C107 C106 H106 120.7 . . ?
C106 C107 C108 121.7(6) . . ?
C106 C107 H107 119.2 . . ?
C108 C107 H107 119.2 . . ?
C103 C108 C107 118.2(6) . . ?
C103 C108 C96 112.5(5) . . ?
C107 C108 C96 129.4(5) . . ?
C110 C109 C114 116.8(3) . . ?
C110 C109 C96 121.0(3) . . ?
C114 C109 C96 122.0(3) . . ?
C109 C110 C111 122.3(3) . . ?
C109 C110 H110 118.9 . . ?
C111 C110 H110 118.9 . . ?
C110 C111 C112 121.4(3) . . ?
C110 C111 H111 119.3 . . ?
C112 C111 H111 119.3 . . ?
C111 C112 C113 117.2(3) . . ?
C111 C112 N1 120.5(3) . . ?
C113 C112 N1 122.2(3) . . ?
C114 C113 C112 120.7(3) . . ?
C114 C113 H113 119.6 . . ?
C112 C113 H113 119.6 . . ?
C113 C114 C109 121.6(3) . . ?
C113 C114 H114 119.2 . . ?
C109 C114 H114 119.2 . . ?

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
C112 N1 C1 C6 156.1(3) . . . . ?
C14 N1 C1 C6 -45.7(5) . . . . ?
C112 N1 C1 C2 -26.5(5) . . . . ?
C14 N1 C1 C2 131.6(4) . . . . ?
C6 C1 C2 C3 -1.0(5) . . . . ?
N1 C1 C2 C3 -178.4(3) . . . . ?
C1 C2 C3 C4 1.1(5) . . . . ?
C2 C3 C4 C5 -0.4(5) . . . . ?
C2 C3 C4 C7 176.9(3) . . . . ?
C3 C4 C5 C6 -0.4(5) . . . . ?
C7 C4 C5 C6 -177.6(3) . . . . ?
C2 C1 C6 C5 0.3(5) . . . . ?
N1 C1 C6 C5 177.8(3) . . . . ?
C4 C5 C6 C1 0.5(6) . . . . ?
C5 C4 C7 C8 28.6(5) . . . . ?
C3 C4 C7 C8 -148.5(4) . . . . ?
C5 C4 C7 C12 -153.6(4) . . . . ?
C3 C4 C7 C12 29.3(5) . . . . ?
C12 C7 C8 C9 -2.3(5) . . . . ?
C4 C7 C8 C9 175.5(3) . . . . ?
C7 C8 C9 C10 1.7(6) . . . . ?
C8 C9 C10 C11 -0.3(6) . . . . ?
C8 C9 C10 C13 -179.7(3) . . . . ?
C9 C10 C11 C12 -0.4(6) . . . . ?
C13 C10 C11 C12 179.0(4) . . . . ?
C10 C11 C12 C7 -0.3(6) . . . . ?
C8 C7 C12 C11 1.6(5) . . . . ?
C4 C7 C12 C11 -176.2(3) . . . . ?
C9 C10 C13 O1 10.0(6) . . . . ?
C11 C10 C13 O1 -169.4(4) . . . . ?
C9 C10 C13 O2 -170.5(4) . . . . ?
C11 C10 C13 O2 10.1(6) . . . . ?
C1 N1 C14 C15 127.0(4) . . . . ?
C112 N1 C14 C15 -73.8(5) . . . . ?
C1 N1 C14 C19 -57.1(5) . . . . ?
C112 N1 C14 C19 102.1(4) . . . . ?
C19 C14 C15 C16 1.0(6) . . . . ?
N1 C14 C15 C16 176.9(3) . . . . ?
C14 C15 C16 C17 -1.0(6) . . . . ?
C15 C16 C17 C18 0.5(6) . . . . ?
C15 C16 C17 C20 175.9(3) . . . . ?
C16 C17 C18 C19 0.1(5) . . . . ?
C20 C17 C18 C19 -175.3(3) . . . . ?
C15 C14 C19 C18 -0.4(6) . . . . ?
N1 C14 C19 C18 -176.4(3) . . . . ?
C17 C18 C19 C14 -0.2(6) . . . . ?
C18 C17 C20 C32 -23.8(5) . . . . ?
C16 C17 C20 C32 160.8(3) . . . . ?
C18 C17 C20 C21 88.1(4) . . . . ?
C16 C17 C20 C21 -87.3(4) . . . . ?
C18 C17 C20 C33 -147.1(3) . . . . ?
C16 C17 C20 C33 37.6(5) . . . . ?
C32 C20 C21 C22 174.7(4) . . . . ?
C17 C20 C21 C22 54.3(5) . . . . ?
C33 C20 C21 C22 -71.5(5) . . . . ?
C32 C20 C21 C26 -5.4(4) . . . . ?
C17 C20 C21 C26 -125.8(3) . . . . ?
C33 C20 C21 C26 108.4(4) . . . . ?
C26 C21 C22 C23 0.3(6) . . . . ?
C20 C21 C22 C23 -179.8(4) . . . . ?
C21 C22 C23 C24 -1.0(7) . . . . ?
C22 C23 C24 C25 0.7(8) . . . . ?
C23 C24 C25 C26 0.3(8) . . . . ?
C24 C25 C26 C21 -1.0(7) . . . . ?
C24 C25 C26 C27 176.2(5) . . . . ?
C22 C21 C26 C25 0.7(6) . . . . ?
C20 C21 C26 C25 -179.2(4) . . . . ?
C22 C21 C26 C27 -177.0(4) . . . . ?
C20 C21 C26 C27 3.1(4) . . . . ?
C25 C26 C27 C28 1.1(8) . . . . ?
C21 C26 C27 C28 178.5(4) . . . . ?
C25 C26 C27 C32 -176.5(4) . . . . ?
C21 C26 C27 C32 0.9(4) . . . . ?
C32 C27 C28 C29 0.9(6) . . . . ?
C26 C27 C28 C29 -176.5(4) . . . . ?
C27 C28 C29 C30 -0.7(7) . . . . ?
C28 C29 C30 C31 0.2(7) . . . . ?
C29 C30 C31 C32 0.2(6) . . . . ?
C30 C31 C32 C27 0.0(5) . . . . ?
C30 C31 C32 C20 -177.7(4) . . . . ?
C28 C27 C32 C31 -0.5(6) . . . . ?
C26 C27 C32 C31 177.4(3) . . . . ?
C28 C27 C32 C20 177.5(3) . . . . ?
C26 C27 C32 C20 -4.6(4) . . . . ?
C17 C20 C32 C31 -59.1(5) . . . . ?
C21 C20 C32 C31 -176.2(4) . . . . ?
C33 C20 C32 C31 67.1(5) . . . . ?
C17 C20 C32 C27 123.1(3) . . . . ?
C21 C20 C32 C27 6.0(4) . . . . ?
C33 C20 C32 C27 -110.7(3) . . . . ?
C32 C20 C33 C34 97.5(4) . . . . ?
C17 C20 C33 C34 -135.8(4) . . . . ?
C21 C20 C33 C34 -11.9(5) . . . . ?
C32 C20 C33 C38 -76.9(4) . . . . ?
C17 C20 C33 C38 49.9(5) . . . . ?
C21 C20 C33 C38 173.8(3) . . . . ?
C38 C33 C34 C35 0.7(6) . . . . ?
C20 C33 C34 C35 -173.8(3) . . . . ?
C33 C34 C35 C36 2.1(6) . . . . ?
C34 C35 C36 C37 -2.9(6) . . . . ?
C34 C35 C36 N2 177.5(3) . . . . ?
C39 N2 C36 C35 -49.0(5) . . . . ?
C53 N2 C36 C35 146.7(4) . . . . ?
C39 N2 C36 C37 131.4(4) . . . . ?
C53 N2 C36 C37 -32.9(5) . . . . ?
C35 C36 C37 C38 1.0(6) . . . . ?
N2 C36 C37 C38 -179.4(3) . . . . ?
C36 C37 C38 C33 1.8(6) . . . . ?
C34 C33 C38 C37 -2.6(6) . . . . ?
C20 C33 C38 C37 172.1(3) . . . . ?
C36 N2 C39 C40 163.3(4) . . . . ?
C53 N2 C39 C40 -32.5(6) . . . . ?
C36 N2 C39 C44 -19.8(5) . . . . ?
C53 N2 C39 C44 144.3(4) . . . . ?
C44 C39 C40 C41 -3.8(6) . . . . ?
N2 C39 C40 C41 173.2(4) . . . . ?
C39 C40 C41 C42 0.8(7) . . . . ?
C40 C41 C42 C43 3.3(6) . . . . ?
C40 C41 C42 C45 -171.8(4) . . . . ?
C41 C42 C43 C44 -4.4(6) . . . . ?
C45 C42 C43 C44 170.9(4) . . . . ?
C42 C43 C44 C39 1.5(6) . . . . ?
C40 C39 C44 C43 2.6(6) . . . . ?
N2 C39 C44 C43 -174.3(3) . . . . ?
C41 C42 C45 C46 30.4(6) . . . . ?
C43 C42 C45 C46 -144.6(4) . . . . ?
C41 C42 C45 C50 -155.4(4) . . . . ?
C43 C42 C45 C50 29.7(6) . . . . ?
C50 C45 C46 C47 -0.6(7) . . . . ?
C42 C45 C46 C47 173.7(4) . . . . ?
C45 C46 C47 C48 -1.0(7) . . . . ?
C46 C47 C48 C49 2.6(7) . . . . ?
C46 C47 C48 C51 -176.0(4) . . . . ?
C47 C48 C49 C50 -2.6(7) . . . . ?
C51 C48 C49 C50 176.1(4) . . . . ?
C48 C49 C50 C45 0.9(7) . . . . ?
C46 C45 C50 C49 0.7(7) . . . . ?
C42 C45 C50 C49 -173.7(4) . . . . ?
C47 C48 C51 O3 169.5(5) . . . . ?
C49 C48 C51 O3 -9.2(7) . . . . ?
C47 C48 C51 O4 -11.6(7) . . . . ?
C49 C48 C51 O4 169.8(5) . . . . ?
C57 C52 C53 C54 -4.1(6) . . . . ?
C57 C52 C53 N2 178.9(4) . . . . ?
C39 N2 C53 C52 -37.8(5) . . . . ?
C36 N2 C53 C52 126.7(4) . . . . ?
C39 N2 C53 C54 145.3(4) . . . . ?
C36 N2 C53 C54 -50.3(5) . . . . ?
C52 C53 C54 C55 1.9(6) . . . . ?
N2 C53 C54 C55 178.9(4) . . . . ?
C53 C54 C55 C56 1.4(7) . . . . ?
C54 C55 C56 C57 -2.2(6) . . . . ?
C54 C55 C56 C58 174.6(4) . . . . ?
C55 C56 C57 C52 -0.1(6) . . . . ?
C58 C56 C57 C52 -176.8(4) . . . . ?
C53 C52 C57 C56 3.3(6) . . . . ?
C55 C56 C58 C70 -67.6(4) . . . . ?
C57 C56 C58 C70 108.9(4) . . . . ?
C55 C56 C58 C71 61.2(5) . . . . ?
C57 C56 C58 C71 -122.3(4) . . . . ?
C55 C56 C58 C59 -177.3(4) . . . . ?
C57 C56 C58 C59 -0.7(5) . . . . ?
C70 C58 C59 C60 168.0(3) . . . . ?
C71 C58 C59 C60 46.9(5) . . . . ?
C56 C58 C59 C60 -77.0(5) . . . . ?
C70 C58 C59 C64 -8.8(3) . . . . ?
C71 C58 C59 C64 -130.0(3) . . . . ?
C56 C58 C59 C64 106.1(4) . . . . ?
C64 C59 C60 C61 -2.1(5) . . . . ?
C58 C59 C60 C61 -178.7(3) . . . . ?
C59 C60 C61 C62 -2.4(6) . . . . ?
C60 C61 C62 C63 3.6(6) . . . . ?
C61 C62 C63 C64 -0.4(7) . . . . ?
C60 C59 C64 C63 5.3(5) . . . . ?
C58 C59 C64 C63 -177.5(3) . . . . ?
C60 C59 C64 C65 -170.9(3) . . . . ?
C58 C59 C64 C65 6.2(4) . . . . ?
C62 C63 C64 C59 -4.1(6) . . . . ?
C62 C63 C64 C65 171.2(4) . . . . ?
C59 C64 C65 C66 175.0(4) . . . . ?
C63 C64 C65 C66 -0.6(7) . . . . ?
C59 C64 C65 C70 -0.6(4) . . . . ?
C63 C64 C65 C70 -176.2(4) . . . . ?
C70 C65 C66 C67 0.3(7) . . . . ?
C64 C65 C66 C67 -174.9(5) . . . . ?
C65 C66 C67 C68 0.0(8) . . . . ?
C66 C67 C68 C69 -0.3(8) . . . . ?
C67 C68 C69 C70 0.3(7) . . . . ?
C68 C69 C70 C65 0.0(6) . . . . ?
C68 C69 C70 C58 -178.5(4) . . . . ?
C66 C65 C70 C69 -0.3(6) . . . . ?
C64 C65 C70 C69 175.8(3) . . . . ?
C66 C65 C70 C58 178.5(4) . . . . ?
C64 C65 C70 C58 -5.4(4) . . . . ?
C71 C58 C70 C69 -57.1(5) . . . . ?
C59 C58 C70 C69 -173.0(4) . . . . ?
C56 C58 C70 C69 70.0(5) . . . . ?
C71 C58 C70 C65 124.3(3) . . . . ?
C59 C58 C70 C65 8.3(4) . . . . ?
C56 C58 C70 C65 -108.6(3) . . . . ?
C70 C58 C71 C72 148.2(3) . . . . ?
C59 C58 C71 C72 -100.4(4) . . . . ?
C56 C58 C71 C72 22.9(5) . . . . ?
C70 C58 C71 C76 -39.8(4) . . . . ?
C59 C58 C71 C76 71.6(4) . . . . ?
C56 C58 C71 C76 -165.0(3) . . . . ?
C76 C71 C72 C73 -1.1(5) . . . . ?
C58 C71 C72 C73 171.0(3) . . . . ?
C71 C72 C73 C74 1.0(6) . . . . ?
C72 C73 C74 C75 0.2(5) . . . . ?
C72 C73 C74 N3 -178.5(3) . . . . ?
C90 N3 C74 C73 -34.7(5) . . . . ?
C77 N3 C74 C73 134.6(4) . . . . ?
C90 N3 C74 C75 146.5(3) . . . . ?
C77 N3 C74 C75 -44.1(5) . . . . ?
C73 C74 C75 C76 -1.3(5) . . . . ?
N3 C74 C75 C76 177.5(3) . . . . ?
C74 C75 C76 C71 1.2(5) . . . . ?
C72 C71 C76 C75 0.0(5) . . . . ?
C58 C71 C76 C75 -172.5(3) . . . . ?
C74 N3 C77 C78 147.3(4) . . . . ?
C90 N3 C77 C78 -43.4(5) . . . . ?
C74 N3 C77 C82 -33.0(5) . . . . ?
C90 N3 C77 C82 136.4(4) . . . . ?
C82 C77 C78 C79 -1.6(6) . . . . ?
N3 C77 C78 C79 178.2(4) . . . . ?
C77 C78 C79 C80 2.2(7) . . . . ?
C78 C79 C80 C81 -1.6(7) . . . . ?
C78 C79 C80 C83 179.5(4) . . . . ?
C79 C80 C81 C82 0.6(6) . . . . ?
C83 C80 C81 C82 179.5(4) . . . . ?
C80 C81 C82 C77 -0.1(6) . . . . ?
C78 C77 C82 C81 0.6(6) . . . . ?
N3 C77 C82 C81 -179.2(4) . . . . ?
C79 C80 C83 C84 -29.8(7) . . . . ?
C81 C80 C83 C84 151.4(5) . . . . ?
C79 C80 C83 C88 151.8(4) . . . . ?
C81 C80 C83 C88 -27.0(6) . . . . ?
C88 C83 C84 C85 1.9(8) . . . . ?
C80 C83 C84 C85 -176.6(5) . . . . ?
C83 C84 C85 C86 1.2(10) . . . . ?
C84 C85 C86 C87 -3.6(9) . . . . ?
C84 C85 C86 C89 175.1(5) . . . . ?
C85 C86 C87 C88 2.9(8) . . . . ?
C89 C86 C87 C88 -175.8(4) . . . . ?
C84 C83 C88 C87 -2.6(7) . . . . ?
C80 C83 C88 C87 175.9(4) . . . . ?
C86 C87 C88 C83 0.3(7) . . . . ?
C85 C86 C89 O5 1.0(8) . . . . ?
C87 C86 C89 O5 179.8(5) . . . . ?
C85 C86 C89 O6 -177.9(5) . . . . ?
C87 C86 C89 O6 0.8(7) . . . . ?
C74 N3 C90 C91 134.4(4) . . . . ?
C77 N3 C90 C91 -34.8(5) . . . . ?
C74 N3 C90 C95 -44.2(5) . . . . ?
C77 N3 C90 C95 146.6(3) . . . . ?
C95 C90 C91 C92 2.5(5) . . . . ?
N3 C90 C91 C92 -176.1(3) . . . . ?
C90 C91 C92 C93 0.0(6) . . . . ?
C91 C92 C93 C94 -3.2(5) . . . . ?
C91 C92 C93 C96 179.3(3) . . . . ?
C92 C93 C94 C95 3.8(5) . . . . ?
C96 C93 C94 C95 -178.8(3) . . . . ?
C93 C94 C95 C90 -1.3(6) . . . . ?
C91 C90 C95 C94 -1.9(5) . . . . ?
N3 C90 C95 C94 176.7(3) . . . . ?
C94 C93 C96 C97 -95.7(4) . . . . ?
C92 C93 C96 C97 81.7(5) . . . . ?
C94 C93 C96 C108 153.4(4) . . . . ?
C92 C93 C96 C108 -29.2(5) . . . . ?
C94 C93 C96 C109 31.0(5) . . . . ?
C92 C93 C96 C109 -151.6(4) . . . . ?
C108 C96 C97 C102 -0.6(4) . . . . ?
C109 C96 C97 C102 115.1(4) . . . . ?
C93 C96 C97 C102 -118.1(4) . . . . ?
C108 C96 C97 C98 179.8(4) . . . . ?
C109 C96 C97 C98 -64.5(5) . . . . ?
C93 C96 C97 C98 62.3(5) . . . . ?
C102 C97 C98 C99 0.1(6) . . . . ?
C96 C97 C98 C99 179.7(4) . . . . ?
C97 C98 C99 C100 0.1(7) . . . . ?
C98 C99 C100 C101 -0.7(9) . . . . ?
C99 C100 C101 C102 0.9(9) . . . . ?
C100 C101 C102 C97 -0.7(8) . . . . ?
C100 C101 C102 C103 178.6(5) . . . . ?
C98 C97 C102 C101 0.2(6) . . . . ?
C96 C97 C102 C101 -179.5(4) . . . . ?
C98 C97 C102 C103 -179.2(4) . . . . ?
C96 C97 C102 C103 1.1(4) . . . . ?
C101 C102 C103 C108 179.5(5) . . . . ?
C97 C102 C103 C108 -1.2(5) . . . . ?
C101 C102 C103 C104 -1.4(8) . . . . ?
C97 C102 C103 C104 177.9(4) . . . . ?
C108 C103 C104 C105 1.4(8) . . . . ?
C102 C103 C104 C105 -177.5(5) . . . . ?
C103 C104 C105 C106 -1.8(10) . . . . ?
C104 C105 C106 C107 0.9(10) . . . . ?
C105 C106 C107 C108 0.5(8) . . . . ?
C104 C103 C108 C107 -0.2(6) . . . . ?
C102 C103 C108 C107 179.0(4) . . . . ?
C104 C103 C108 C96 -178.3(4) . . . . ?
C102 C103 C108 C96 0.8(4) . . . . ?
C106 C107 C108 C103 -0.9(6) . . . . ?
C106 C107 C108 C96 177.0(4) . . . . ?
C97 C96 C108 C103 -0.2(4) . . . . ?
C109 C96 C108 C103 -118.9(3) . . . . ?
C93 C96 C108 C103 116.2(4) . . . . ?
C97 C96 C108 C107 -178.1(4) . . . . ?
C109 C96 C108 C107 63.1(5) . . . . ?
C93 C96 C108 C107 -61.7(5) . . . . ?
C97 C96 C109 C110 172.3(4) . . . . ?
C108 C96 C109 C110 -76.7(5) . . . . ?
C93 C96 C109 C110 47.2(5) . . . . ?
C97 C96 C109 C114 -12.9(6) . . . . ?
C108 C96 C109 C114 98.1(4) . . . . ?
C93 C96 C109 C114 -138.0(4) . . . . ?
C114 C109 C110 C111 -2.8(7) . . . . ?
C96 C109 C110 C111 172.2(4) . . . . ?
C109 C110 C111 C112 1.1(7) . . . . ?
C110 C111 C112 C113 2.0(6) . . . . ?
C110 C111 C112 N1 179.1(4) . . . . ?
C1 N1 C112 C111 153.9(4) . . . . ?
C14 N1 C112 C111 -4.0(5) . . . . ?
C1 N1 C112 C113 -29.2(6) . . . . ?
C14 N1 C112 C113 173.0(4) . . . . ?
C111 C112 C113 C114 -3.4(6) . . . . ?
N1 C112 C113 C114 179.5(4) . . . . ?
C112 C113 C114 C109 1.7(6) . . . . ?
C110 C109 C114 C113 1.4(6) . . . . ?
C96 C109 C114 C113 -173.6(4) . . . . ?

_refine_diff_density_max         0.635
_refine_diff_density_min         -0.195
_refine_diff_density_rms         0.043




_exptl_crystal_preparation       Luminescent
