# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2024

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

data_KHU-401_a
_database_code_depnum_ccdc_archive 'CCDC 2302318'
loop_
_audit_author_name
_audit_author_address
'Ji-Eun Lee' 'Instrumental Analysis Center of Gyeongsang National University'
_audit_update_record             
;
2023-10-20 deposited with the CCDC.	2024-03-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        CN-PAI-InCz
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C86 H66 N8 O'
_chemical_formula_weight         1227.46

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           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   12.8165(2)
_cell_length_b                   31.2237(6)
_cell_length_c                   16.4633(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.2250(10)
_cell_angle_gamma                90
_cell_volume                     6438.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    98(2)
_cell_measurement_reflns_used    9842
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      26.38

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_F_000             2584
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.253
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.083
_exptl_absorpt_coefficient_mu    0.076
_shelx_estimated_absorpt_T_min   0.981
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7107
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SHELXL-2014/7 (Sheldrick, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      98(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            178316
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_av_R_equivalents  0.0708
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.626
_diffrn_reflns_theta_max         27.595
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             14836
_reflns_number_gt                10922
_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-2014/7 (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)+(0.0428P)²+3.2378P] 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         14836
_refine_ls_number_parameters     856
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0468
_refine_ls_wR_factor_ref         0.1147
_refine_ls_wR_factor_gt          0.1028
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.27192(10) 0.60546(4) 0.39724(8) 0.0169(3) Uani 1 1 d . . . . .
N2 N 0.59837(10) 0.59608(4) 0.62304(8) 0.0174(3) Uani 1 1 d . . . . .
N3 N -0.05684(10) 0.44772(4) 0.34312(8) 0.0187(3) Uani 1 1 d . . . . .
N4 N 0.04674(10) 0.41993(4) 0.45792(8) 0.0169(3) Uani 1 1 d . . . . .
N5 N 0.37198(11) 0.45685(5) 0.83063(9) 0.0322(4) Uani 1 1 d . . . . .
N6 N 0.51060(10) 0.40267(4) 0.72286(8) 0.0176(3) Uani 1 1 d . . . . .
N7 N 0.61599(10) 0.41740(4) 0.84586(8) 0.0174(3) Uani 1 1 d . . . . .
N8 N 0.94480(13) 0.53005(5) 1.14547(9) 0.0344(4) Uani 1 1 d . . . . .
C1 C 0.24526(12) 0.63754(5) 0.33628(9) 0.0169(3) Uani 1 1 d . . . . .
C2 C 0.15338(12) 0.64160(5) 0.27471(9) 0.0191(3) Uani 1 1 d . . . . .
H2A H 0.0983 0.6207 0.2692 0.023 Uiso 1 1 calc R U . . .
C3 C 0.14273(12) 0.67662(5) 0.22103(9) 0.0197(3) Uani 1 1 d . . . . .
C4 C 0.22630(13) 0.70633(5) 0.23057(9) 0.0204(3) Uani 1 1 d . . . . .
H4A H 0.2208 0.7297 0.1928 0.024 Uiso 1 1 calc R U . . .
C5 C 0.31684(12) 0.70272(5) 0.29350(9) 0.0192(3) Uani 1 1 d . . . . .
H5A H 0.3719 0.7236 0.2990 0.023 Uiso 1 1 calc R U . . .
C6 C 0.32666(12) 0.66834(5) 0.34861(9) 0.0163(3) Uani 1 1 d . . . . .
C7 C 0.40557(12) 0.65553(5) 0.42101(9) 0.0164(3) Uani 1 1 d . . . . .
C8 C 0.50218(12) 0.67312(5) 0.46197(9) 0.0168(3) Uani 1 1 d . . . . .
H8A H 0.5263 0.6997 0.4446 0.020 Uiso 1 1 calc R U . . .
C9 C 0.56265(12) 0.65096(5) 0.52893(9) 0.0162(3) Uani 1 1 d . . . . .
C10 C 0.52490(12) 0.61148(5) 0.55413(9) 0.0161(3) Uani 1 1 d . . . . .
C11 C 0.42776(12) 0.59351(5) 0.51612(9) 0.0166(3) Uani 1 1 d . . . . .
H11A H 0.4030 0.5673 0.5344 0.020 Uiso 1 1 calc R U . . .
C12 C 0.36930(11) 0.61643(5) 0.44954(9) 0.0157(3) Uani 1 1 d . . . . .
C13 C 0.68261(12) 0.62535(5) 0.64277(9) 0.0168(3) Uani 1 1 d . . . . .
C14 C 0.66403(12) 0.65916(5) 0.58534(9) 0.0170(3) Uani 1 1 d . . . . .
C15 C 0.74097(12) 0.69125(5) 0.59188(10) 0.0197(3) Uani 1 1 d . . . . .
H15A H 0.7317 0.7142 0.5531 0.024 Uiso 1 1 calc R U . . .
C16 C 0.83102(13) 0.68946(5) 0.65539(10) 0.0210(3) Uani 1 1 d . . . . .
H16A H 0.8829 0.7115 0.6595 0.025 Uiso 1 1 calc R U . . .
C17 C 0.84824(12) 0.65606(5) 0.71390(9) 0.0188(3) Uani 1 1 d . . . . .
C18 C 0.77324(12) 0.62335(5) 0.70634(9) 0.0187(3) Uani 1 1 d . . . . .
H18A H 0.7838 0.5999 0.7441 0.022 Uiso 1 1 calc R U . . .
C19 C 0.03928(13) 0.68138(5) 0.15460(10) 0.0217(3) Uani 1 1 d . . . . .
C20 C 0.02032(14) 0.64116(5) 0.10000(10) 0.0279(4) Uani 1 1 d . . . . .
H20A H 0.0175 0.6160 0.1350 0.042 Uiso 1 1 calc R U . . .
H20B H -0.0474 0.6440 0.0595 0.042 Uiso 1 1 calc R U . . .
H20C H 0.0788 0.6379 0.0706 0.042 Uiso 1 1 calc R U . . .
C21 C -0.05527(13) 0.68720(6) 0.19755(10) 0.0267(4) Uani 1 1 d . . . . .
H21A H -0.0585 0.6628 0.2344 0.040 Uiso 1 1 calc R U . . .
H21B H -0.0457 0.7137 0.2302 0.040 Uiso 1 1 calc R U . . .
H21C H -0.1218 0.6888 0.1554 0.040 Uiso 1 1 calc R U . . .
C22 C 0.04304(14) 0.71968(5) 0.09758(10) 0.0272(4) Uani 1 1 d . . . . .
H22A H 0.0551 0.7459 0.1309 0.041 Uiso 1 1 calc R U . . .
H22B H 0.1013 0.7158 0.0682 0.041 Uiso 1 1 calc R U . . .
H22C H -0.0249 0.7219 0.0571 0.041 Uiso 1 1 calc R U . . .
C23 C 0.94295(12) 0.65752(5) 0.78866(10) 0.0218(3) Uani 1 1 d . . . . .
C24 C 0.97918(14) 0.61251(5) 0.82038(11) 0.0273(4) Uani 1 1 d . . . . .
H24A H 0.9187 0.5970 0.8341 0.041 Uiso 1 1 calc R U . . .
H24B H 1.0055 0.5969 0.7771 0.041 Uiso 1 1 calc R U . . .
H24C H 1.0364 0.6149 0.8701 0.041 Uiso 1 1 calc R U . . .
C25 C 0.90720(15) 0.68177(6) 0.85924(11) 0.0338(4) Uani 1 1 d . . . . .
H25A H 0.8457 0.6671 0.8734 0.051 Uiso 1 1 calc R U . . .
H25B H 0.9660 0.6825 0.9082 0.051 Uiso 1 1 calc R U . . .
H25C H 0.8871 0.7111 0.8412 0.051 Uiso 1 1 calc R U . . .
C26 C 1.03886(13) 0.68093(6) 0.76776(12) 0.0304(4) Uani 1 1 d . . . . .
H26A H 1.0976 0.6812 0.8168 0.046 Uiso 1 1 calc R U . . .
H26B H 1.0618 0.6661 0.7221 0.046 Uiso 1 1 calc R U . . .
H26C H 1.0186 0.7104 0.7511 0.046 Uiso 1 1 calc R U . . .
C27 C 0.21473(11) 0.56688(5) 0.39983(9) 0.0157(3) Uani 1 1 d . . . . .
C33 C 0.03046(12) 0.45303(5) 0.40051(9) 0.0169(3) Uani 1 1 d . . . . .
C34 C -0.10173(12) 0.41022(5) 0.36463(9) 0.0182(3) Uani 1 1 d . . . . .
C28 C 0.17380(12) 0.54451(5) 0.32688(9) 0.0175(3) Uani 1 1 d . . . . .
H28A H 0.1856 0.5549 0.2753 0.021 Uiso 1 1 calc R U . . .
C35 C -0.03955(12) 0.39240(5) 0.43459(9) 0.0179(3) Uani 1 1 d . . . . .
C29 C 0.11629(12) 0.50736(5) 0.32892(9) 0.0179(3) Uani 1 1 d . . . . .
H29A H 0.0878 0.4927 0.2785 0.021 Uiso 1 1 calc R U . . .
C30 C 0.09924(12) 0.49090(5) 0.40383(9) 0.0169(3) Uani 1 1 d . . . . .
C36 C -0.20369(12) 0.39267(5) 0.32677(10) 0.0201(3) Uani 1 1 d . . . . .
C31 C 0.14169(12) 0.51335(5) 0.47703(9) 0.0167(3) Uani 1 1 d . . . . .
H31A H 0.1313 0.5027 0.5288 0.020 Uiso 1 1 calc R U . . .
C37 C -0.26889(13) 0.41090(6) 0.25607(10) 0.0257(4) Uani 1 1 d . . . . .
H37A H -0.2443 0.4350 0.2304 0.031 Uiso 1 1 calc R U . . .
C32 C 0.19878(11) 0.55103(5) 0.47508(9) 0.0163(3) Uani 1 1 d . . . . .
H32A H 0.2269 0.5659 0.5252 0.020 Uiso 1 1 calc R U . . .
C38 C -0.36826(14) 0.39414(6) 0.22364(11) 0.0324(4) Uani 1 1 d . . . . .
H38A H -0.4122 0.4066 0.1758 0.039 Uiso 1 1 calc R U . . .
C39 C -0.40398(14) 0.35866(6) 0.26162(11) 0.0344(4) Uani 1 1 d . . . . .
H39A H -0.4726 0.3471 0.2394 0.041 Uiso 1 1 calc R U . . .
C40 C -0.34128(13) 0.34036(6) 0.33050(11) 0.0290(4) Uani 1 1 d . . . . .
H40A H -0.3674 0.3162 0.3552 0.035 Uiso 1 1 calc R U . . .
C41 C -0.23877(12) 0.35644(5) 0.36584(10) 0.0219(3) Uani 1 1 d . . . . .
C42 C -0.17005(13) 0.33706(5) 0.43899(10) 0.0209(3) Uani 1 1 d . . . . .
C43 C -0.20200(14) 0.30106(5) 0.47880(11) 0.0263(4) Uani 1 1 d . . . . .
H43A H -0.2717 0.2898 0.4594 0.032 Uiso 1 1 calc R U . . .
C44 C -0.13554(15) 0.28171(5) 0.54489(11) 0.0285(4) Uani 1 1 d . . . . .
H44A H -0.1604 0.2580 0.5716 0.034 Uiso 1 1 calc R U . . .
C45 C -0.03171(14) 0.29667(5) 0.57292(10) 0.0267(4) Uani 1 1 d . . . . .
H45A H 0.0154 0.2823 0.6168 0.032 Uiso 1 1 calc R U . . .
C46 C 0.00233(13) 0.33219(5) 0.53707(10) 0.0229(3) Uani 1 1 d . . . . .
H46A H 0.0731 0.3423 0.5564 0.027 Uiso 1 1 calc R U . . .
C47 C -0.06644(12) 0.35379(5) 0.47200(9) 0.0194(3) Uani 1 1 d . . . . .
C48 C 0.11904(12) 0.42211(5) 0.53700(9) 0.0168(3) Uani 1 1 d . . . . .
C49 C 0.22788(12) 0.42394(5) 0.54125(9) 0.0191(3) Uani 1 1 d . . . . .
H49A H 0.2557 0.4195 0.4928 0.023 Uiso 1 1 calc R U . . .
C50 C 0.29571(12) 0.43231(5) 0.61683(10) 0.0214(3) Uani 1 1 d . . . . .
H50A H 0.3705 0.4344 0.6205 0.026 Uiso 1 1 calc R U . . .
C51 C 0.25359(12) 0.43761(5) 0.68767(10) 0.0208(3) Uani 1 1 d . . . . .
C52 C 0.14416(13) 0.43365(5) 0.68333(10) 0.0209(3) Uani 1 1 d . . . . .
H52A H 0.1162 0.4362 0.7322 0.025 Uiso 1 1 calc R U . . .
C53 C 0.07708(12) 0.42597(5) 0.60783(9) 0.0190(3) Uani 1 1 d . . . . .
H53A H 0.0024 0.4233 0.6041 0.023 Uiso 1 1 calc R U . . .
C54 C 0.32141(13) 0.44803(6) 0.76680(10) 0.0248(4) Uani 1 1 d . . . . .
C55 C 0.59357(12) 0.55552(5) 0.66096(9) 0.0164(3) Uani 1 1 d . . . . .
C56 C 0.57644(12) 0.51879(5) 0.61193(9) 0.0176(3) Uani 1 1 d . . . . .
H56A H 0.5687 0.5210 0.5534 0.021 Uiso 1 1 calc R U . . .
C57 C 0.57068(12) 0.47930(5) 0.64820(9) 0.0170(3) Uani 1 1 d . . . . .
H57A H 0.5573 0.4545 0.6141 0.020 Uiso 1 1 calc R U . . .
C58 C 0.58424(12) 0.47510(5) 0.73425(9) 0.0165(3) Uani 1 1 d . . . . .
C59 C 0.60174(12) 0.51218(5) 0.78276(9) 0.0187(3) Uani 1 1 d . . . . .
H59A H 0.6109 0.5100 0.8414 0.022 Uiso 1 1 calc R U . . .
C60 C 0.60592(12) 0.55206(5) 0.74653(9) 0.0188(3) Uani 1 1 d . . . . .
H60A H 0.6172 0.5770 0.7803 0.023 Uiso 1 1 calc R U . . .
C61 C 0.57187(12) 0.43185(5) 0.76667(9) 0.0167(3) Uani 1 1 d . . . . .
C62 C 0.51216(12) 0.36833(5) 0.77527(10) 0.0185(3) Uani 1 1 d . . . . .
C63 C 0.57781(12) 0.37606(5) 0.85128(10) 0.0189(3) Uani 1 1 d . . . . .
C64 C 0.45097(13) 0.32961(5) 0.75864(10) 0.0212(3) Uani 1 1 d . . . . .
C65 C 0.37337(14) 0.32372(5) 0.68555(11) 0.0264(4) Uani 1 1 d . . . . .
H65A H 0.3605 0.3457 0.6448 0.032 Uiso 1 1 calc R U . . .
C66 C 0.31571(16) 0.28625(6) 0.67250(12) 0.0347(4) Uani 1 1 d . . . . .
H66A H 0.2628 0.2824 0.6231 0.042 Uiso 1 1 calc R U . . .
C67 C 0.33545(17) 0.25395(6) 0.73242(12) 0.0396(5) Uani 1 1 d . . . . .
H67A H 0.2967 0.2278 0.7231 0.048 Uiso 1 1 calc R U . . .
C68 C 0.40995(16) 0.25951(6) 0.80434(12) 0.0337(4) Uani 1 1 d . . . . .
H68A H 0.4219 0.2371 0.8443 0.040 Uiso 1 1 calc R U . . .
C69 C 0.46970(13) 0.29766(5) 0.82083(10) 0.0241(4) Uani 1 1 d . . . . .
C70 C 0.54523(13) 0.30505(5) 0.89939(10) 0.0229(3) Uani 1 1 d . . . . .
C71 C 0.56493(14) 0.27337(5) 0.96126(11) 0.0291(4) Uani 1 1 d . . . . .
H71A H 0.5308 0.2463 0.9504 0.035 Uiso 1 1 calc R U . . .
C72 C 0.63175(14) 0.28024(6) 1.03671(12) 0.0329(4) Uani 1 1 d . . . . .
H72A H 0.6428 0.2582 1.0774 0.039 Uiso 1 1 calc R U . . .
C73 C 0.68371(14) 0.31943(6) 1.05404(12) 0.0325(4) Uani 1 1 d . . . . .
H73A H 0.7294 0.3243 1.1067 0.039 Uiso 1 1 calc R U . . .
C74 C 0.66861(13) 0.35096(5) 0.99468(11) 0.0265(4) Uani 1 1 d . . . . .
H74A H 0.7054 0.3774 1.0063 0.032 Uiso 1 1 calc R U . . .
C75 C 0.59949(12) 0.34485(5) 0.91686(10) 0.0209(3) Uani 1 1 d . . . . .
C76 C 0.68474(12) 0.44055(5) 0.91058(9) 0.0175(3) Uani 1 1 d . . . . .
C77 C 0.79165(13) 0.44422(5) 0.90958(10) 0.0212(3) Uani 1 1 d . . . . .
H77A H 0.8192 0.4317 0.8659 0.025 Uiso 1 1 calc R U . . .
C78 C 0.85837(13) 0.46627(5) 0.97260(10) 0.0252(4) Uani 1 1 d . . . . .
H78A H 0.9323 0.4689 0.9728 0.030 Uiso 1 1 calc R U . . .
C79 C 0.81673(13) 0.48466(5) 1.03581(10) 0.0233(3) Uani 1 1 d . . . . .
C80 C 0.70924(13) 0.48046(5) 1.03714(10) 0.0241(4) Uani 1 1 d . . . . .
H80A H 0.6816 0.4928 1.0810 0.029 Uiso 1 1 calc R U . . .
C81 C 0.64291(13) 0.45820(5) 0.97405(10) 0.0229(3) Uani 1 1 d . . . . .
H81A H 0.5692 0.4550 0.9742 0.027 Uiso 1 1 calc R U . . .
C82 C 0.88671(14) 0.50951(6) 1.09870(10) 0.0282(4) Uani 1 1 d . . . . .
O1 O 0.63877(12) 0.62058(5) 0.90962(9) 0.0484(4) Uani 1 1 d . . . . .
C83 C 0.61962(16) 0.66356(6) 0.92779(12) 0.0379(5) Uani 1 1 d . . . . .
H83A H 0.5440 0.6677 0.9308 0.045 Uiso 1 1 calc R U . . .
H83B H 0.6365 0.6828 0.8846 0.045 Uiso 1 1 calc R U . . .
C84 C 0.69223(14) 0.67256(6) 1.01101(11) 0.0312(4) Uani 1 1 d . . . . .
H84A H 0.6629 0.6955 1.0412 0.037 Uiso 1 1 calc R U . . .
H84B H 0.7646 0.6808 1.0046 0.037 Uiso 1 1 calc R U . . .
C85 C 0.69355(16) 0.62998(7) 1.05486(12) 0.0383(5) Uani 1 1 d . . . . .
H85A H 0.7640 0.6245 1.0917 0.046 Uiso 1 1 calc R U . . .
H85B H 0.6377 0.6288 1.0881 0.046 Uiso 1 1 calc R U . . .
C86 C 0.6714(4) 0.59870(9) 0.98478(17) 0.1009(13) Uani 1 1 d . . . . .
H86A H 0.7366 0.5819 0.9837 0.121 Uiso 1 1 calc R U . . .
H86B H 0.6147 0.5786 0.9928 0.121 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 C12 1.4006(19) . ?
N1 C1 1.4078(18) . ?
N1 C27 1.4152(18) . ?
N2 C10 1.3973(19) . ?
N2 C13 1.3993(19) . ?
N2 C55 1.4190(18) . ?
N3 C33 1.3132(19) . ?
N3 C34 1.3832(19) . ?
N4 C33 1.3862(19) . ?
N4 C35 1.3890(19) . ?
N4 C48 1.4309(19) . ?
N5 C54 1.145(2) . ?
N6 C61 1.3141(19) . ?
N6 C62 1.3739(19) . ?
N7 C61 1.3823(19) . ?
N7 C63 1.3899(19) . ?
N7 C76 1.4272(19) . ?
N8 C82 1.147(2) . ?
C1 C2 1.387(2) . ?
C1 C6 1.402(2) . ?
C2 C3 1.394(2) . ?
C2 H2A 0.9500 . ?
C3 C4 1.400(2) . ?
C3 C19 1.537(2) . ?
C4 C5 1.387(2) . ?
C4 H4A 0.9500 . ?
C5 C6 1.394(2) . ?
C5 H5A 0.9500 . ?
C6 C7 1.447(2) . ?
C7 C8 1.391(2) . ?
C7 C12 1.421(2) . ?
C8 C9 1.390(2) . ?
C8 H8A 0.9500 . ?
C9 C10 1.418(2) . ?
C9 C14 1.451(2) . ?
C10 C11 1.388(2) . ?
C11 C12 1.388(2) . ?
C11 H11A 0.9500 . ?
C13 C18 1.391(2) . ?
C13 C14 1.404(2) . ?
C14 C15 1.394(2) . ?
C15 C16 1.385(2) . ?
C15 H15A 0.9500 . ?
C16 C17 1.405(2) . ?
C16 H16A 0.9500 . ?
C17 C18 1.390(2) . ?
C17 C23 1.535(2) . ?
C18 H18A 0.9500 . ?
C19 C22 1.527(2) . ?
C19 C20 1.533(2) . ?
C19 C21 1.538(2) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C26 1.531(2) . ?
C23 C25 1.536(2) . ?
C23 C24 1.537(2) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C32 1.389(2) . ?
C27 C28 1.392(2) . ?
C33 C30 1.469(2) . ?
C34 C35 1.372(2) . ?
C34 C36 1.432(2) . ?
C28 C29 1.379(2) . ?
C28 H28A 0.9500 . ?
C35 C47 1.429(2) . ?
C29 C30 1.395(2) . ?
C29 H29A 0.9500 . ?
C30 C31 1.401(2) . ?
C36 C37 1.402(2) . ?
C36 C41 1.420(2) . ?
C31 C32 1.389(2) . ?
C31 H31A 0.9500 . ?
C37 C38 1.376(2) . ?
C37 H37A 0.9500 . ?
C32 H32A 0.9500 . ?
C38 C39 1.396(3) . ?
C38 H38A 0.9500 . ?
C39 C40 1.368(3) . ?
C39 H39A 0.9500 . ?
C40 C41 1.412(2) . ?
C40 H40A 0.9500 . ?
C41 C42 1.464(2) . ?
C42 C43 1.405(2) . ?
C42 C47 1.423(2) . ?
C43 C44 1.372(2) . ?
C43 H43A 0.9500 . ?
C44 C45 1.394(2) . ?
C44 H44A 0.9500 . ?
C45 C46 1.370(2) . ?
C45 H45A 0.9500 . ?
C46 C47 1.407(2) . ?
C46 H46A 0.9500 . ?
C48 C49 1.383(2) . ?
C48 C53 1.389(2) . ?
C49 C50 1.384(2) . ?
C49 H49A 0.9500 . ?
C50 C51 1.395(2) . ?
C50 H50A 0.9500 . ?
C51 C52 1.395(2) . ?
C51 C54 1.442(2) . ?
C52 C53 1.374(2) . ?
C52 H52A 0.9500 . ?
C53 H53A 0.9500 . ?
C55 C60 1.388(2) . ?
C55 C56 1.393(2) . ?
C56 C57 1.379(2) . ?
C56 H56A 0.9500 . ?
C57 C58 1.396(2) . ?
C57 H57A 0.9500 . ?
C58 C59 1.397(2) . ?
C58 C61 1.473(2) . ?
C59 C60 1.387(2) . ?
C59 H59A 0.9500 . ?
C60 H60A 0.9500 . ?
C62 C63 1.373(2) . ?
C62 C64 1.435(2) . ?
C63 C75 1.437(2) . ?
C64 C65 1.401(2) . ?
C64 C69 1.413(2) . ?
C65 C66 1.376(2) . ?
C65 H65A 0.9500 . ?
C66 C67 1.396(3) . ?
C66 H66A 0.9500 . ?
C67 C68 1.366(3) . ?
C67 H67A 0.9500 . ?
C68 C69 1.411(2) . ?
C68 H68A 0.9500 . ?
C69 C70 1.460(2) . ?
C70 C71 1.404(2) . ?
C70 C75 1.423(2) . ?
C71 C72 1.368(3) . ?
C71 H71A 0.9500 . ?
C72 C73 1.393(3) . ?
C72 H72A 0.9500 . ?
C73 C74 1.372(2) . ?
C73 H73A 0.9500 . ?
C74 C75 1.408(2) . ?
C74 H74A 0.9500 . ?
C76 C77 1.379(2) . ?
C76 C81 1.386(2) . ?
C77 C78 1.381(2) . ?
C77 H77A 0.9500 . ?
C78 C79 1.390(2) . ?
C78 H78A 0.9500 . ?
C79 C80 1.389(2) . ?
C79 C82 1.444(2) . ?
C80 C81 1.382(2) . ?
C80 H80A 0.9500 . ?
C81 H81A 0.9500 . ?
O1 C86 1.398(3) . ?
O1 C83 1.408(2) . ?
C83 C84 1.511(3) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 C85 1.511(3) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 C86 1.492(3) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 H86A 0.9900 . ?
C86 H86B 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
C12 N1 C1 108.32(12) . . ?
C12 N1 C27 126.12(12) . . ?
C1 N1 C27 125.31(12) . . ?
C10 N2 C13 108.54(12) . . ?
C10 N2 C55 125.43(12) . . ?
C13 N2 C55 125.74(12) . . ?
C33 N3 C34 105.06(12) . . ?
C33 N4 C35 106.06(12) . . ?
C33 N4 C48 124.05(12) . . ?
C35 N4 C48 127.25(12) . . ?
C61 N6 C62 105.60(12) . . ?
C61 N7 C63 106.53(12) . . ?
C61 N7 C76 127.11(12) . . ?
C63 N7 C76 126.33(12) . . ?
C2 C1 C6 122.25(13) . . ?
C2 C1 N1 128.77(14) . . ?
C6 C1 N1 108.91(13) . . ?
C1 C2 C3 119.26(14) . . ?
C1 C2 H2A 120.4 . . ?
C3 C2 H2A 120.4 . . ?
C2 C3 C4 118.59(14) . . ?
C2 C3 C19 118.73(14) . . ?
C4 C3 C19 122.67(14) . . ?
C5 C4 C3 121.93(14) . . ?
C5 C4 H4A 119.0 . . ?
C3 C4 H4A 119.0 . . ?
C4 C5 C6 119.66(14) . . ?
C4 C5 H5A 120.2 . . ?
C6 C5 H5A 120.2 . . ?
C5 C6 C1 118.18(14) . . ?
C5 C6 C7 134.45(14) . . ?
C1 C6 C7 107.37(13) . . ?
C8 C7 C12 119.92(13) . . ?
C8 C7 C6 133.25(14) . . ?
C12 C7 C6 106.82(13) . . ?
C9 C8 C7 118.50(13) . . ?
C9 C8 H8A 120.7 . . ?
C7 C8 H8A 120.7 . . ?
C8 C9 C10 119.82(13) . . ?
C8 C9 C14 133.86(14) . . ?
C10 C9 C14 106.32(12) . . ?
C11 C10 N2 127.81(13) . . ?
C11 C10 C9 123.26(13) . . ?
N2 C10 C9 108.88(13) . . ?
C10 C11 C12 115.48(13) . . ?
C10 C11 H11A 122.3 . . ?
C12 C11 H11A 122.3 . . ?
C11 C12 N1 128.39(13) . . ?
C11 C12 C7 122.97(14) . . ?
N1 C12 C7 108.56(12) . . ?
C18 C13 N2 128.75(14) . . ?
C18 C13 C14 122.43(14) . . ?
N2 C13 C14 108.81(13) . . ?
C15 C14 C13 118.19(14) . . ?
C15 C14 C9 134.37(14) . . ?
C13 C14 C9 107.43(13) . . ?
C16 C15 C14 119.48(14) . . ?
C16 C15 H15A 120.3 . . ?
C14 C15 H15A 120.3 . . ?
C15 C16 C17 122.18(14) . . ?
C15 C16 H16A 118.9 . . ?
C17 C16 H16A 118.9 . . ?
C18 C17 C16 118.60(14) . . ?
C18 C17 C23 120.53(14) . . ?
C16 C17 C23 120.68(14) . . ?
C17 C18 C13 119.08(14) . . ?
C17 C18 H18A 120.5 . . ?
C13 C18 H18A 120.5 . . ?
C22 C19 C20 107.61(13) . . ?
C22 C19 C3 112.22(13) . . ?
C20 C19 C3 110.10(13) . . ?
C22 C19 C21 108.70(13) . . ?
C20 C19 C21 108.90(14) . . ?
C3 C19 C21 109.23(13) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C26 C23 C17 111.73(13) . . ?
C26 C23 C25 108.49(14) . . ?
C17 C23 C25 108.02(13) . . ?
C26 C23 C24 108.29(13) . . ?
C17 C23 C24 112.08(13) . . ?
C25 C23 C24 108.11(14) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C32 C27 C28 119.39(13) . . ?
C32 C27 N1 120.35(13) . . ?
C28 C27 N1 120.26(13) . . ?
N3 C33 N4 112.25(13) . . ?
N3 C33 C30 122.80(13) . . ?
N4 C33 C30 124.91(13) . . ?
C35 C34 N3 111.04(13) . . ?
C35 C34 C36 121.63(14) . . ?
N3 C34 C36 127.09(14) . . ?
C29 C28 C27 120.46(14) . . ?
C29 C28 H28A 119.8 . . ?
C27 C28 H28A 119.8 . . ?
C34 C35 N4 105.55(13) . . ?
C34 C35 C47 123.62(14) . . ?
N4 C35 C47 130.81(14) . . ?
C28 C29 C30 121.07(14) . . ?
C28 C29 H29A 119.5 . . ?
C30 C29 H29A 119.5 . . ?
C29 C30 C31 118.11(13) . . ?
C29 C30 C33 117.94(13) . . ?
C31 C30 C33 123.75(13) . . ?
C37 C36 C41 120.61(14) . . ?
C37 C36 C34 122.30(15) . . ?
C41 C36 C34 117.05(14) . . ?
C32 C31 C30 120.95(14) . . ?
C32 C31 H31A 119.5 . . ?
C30 C31 H31A 119.5 . . ?
C38 C37 C36 120.51(16) . . ?
C38 C37 H37A 119.7 . . ?
C36 C37 H37A 119.7 . . ?
C27 C32 C31 120.01(13) . . ?
C27 C32 H32A 120.0 . . ?
C31 C32 H32A 120.0 . . ?
C37 C38 C39 119.50(17) . . ?
C37 C38 H38A 120.2 . . ?
C39 C38 H38A 120.2 . . ?
C40 C39 C38 120.79(16) . . ?
C40 C39 H39A 119.6 . . ?
C38 C39 H39A 119.6 . . ?
C39 C40 C41 121.67(17) . . ?
C39 C40 H40A 119.2 . . ?
C41 C40 H40A 119.2 . . ?
C40 C41 C36 116.93(15) . . ?
C40 C41 C42 122.50(15) . . ?
C36 C41 C42 120.57(14) . . ?
C43 C42 C47 117.13(15) . . ?
C43 C42 C41 122.03(15) . . ?
C47 C42 C41 120.84(14) . . ?
C44 C43 C42 121.94(16) . . ?
C44 C43 H43A 119.0 . . ?
C42 C43 H43A 119.0 . . ?
C43 C44 C45 120.26(16) . . ?
C43 C44 H44A 119.9 . . ?
C45 C44 H44A 119.9 . . ?
C46 C45 C44 119.83(16) . . ?
C46 C45 H45A 120.1 . . ?
C44 C45 H45A 120.1 . . ?
C45 C46 C47 120.71(16) . . ?
C45 C46 H46A 119.6 . . ?
C47 C46 H46A 119.6 . . ?
C46 C47 C42 119.89(14) . . ?
C46 C47 C35 124.28(14) . . ?
C42 C47 C35 115.83(14) . . ?
C49 C48 C53 121.31(14) . . ?
C49 C48 N4 119.99(13) . . ?
C53 C48 N4 118.48(13) . . ?
C48 C49 C50 119.23(14) . . ?
C48 C49 H49A 120.4 . . ?
C50 C49 H49A 120.4 . . ?
C49 C50 C51 119.58(15) . . ?
C49 C50 H50A 120.2 . . ?
C51 C50 H50A 120.2 . . ?
C52 C51 C50 120.65(14) . . ?
C52 C51 C54 118.26(14) . . ?
C50 C51 C54 121.08(14) . . ?
C53 C52 C51 119.43(14) . . ?
C53 C52 H52A 120.3 . . ?
C51 C52 H52A 120.3 . . ?
C52 C53 C48 119.68(14) . . ?
C52 C53 H53A 120.2 . . ?
C48 C53 H53A 120.2 . . ?
N5 C54 C51 177.44(18) . . ?
C60 C55 C56 119.62(13) . . ?
C60 C55 N2 120.64(13) . . ?
C56 C55 N2 119.74(13) . . ?
C57 C56 C55 120.10(14) . . ?
C57 C56 H56A 119.9 . . ?
C55 C56 H56A 119.9 . . ?
C56 C57 C58 121.13(14) . . ?
C56 C57 H57A 119.4 . . ?
C58 C57 H57A 119.4 . . ?
C57 C58 C59 118.18(13) . . ?
C57 C58 C61 117.01(13) . . ?
C59 C58 C61 124.68(13) . . ?
C60 C59 C58 120.96(14) . . ?
C60 C59 H59A 119.5 . . ?
C58 C59 H59A 119.5 . . ?
C59 C60 C55 119.99(14) . . ?
C59 C60 H60A 120.0 . . ?
C55 C60 H60A 120.0 . . ?
N6 C61 N7 111.64(13) . . ?
N6 C61 C58 122.30(13) . . ?
N7 C61 C58 125.96(13) . . ?
C63 C62 N6 111.08(13) . . ?
C63 C62 C64 121.76(14) . . ?
N6 C62 C64 127.07(14) . . ?
C62 C63 N7 105.12(13) . . ?
C62 C63 C75 123.30(14) . . ?
N7 C63 C75 131.55(14) . . ?
C65 C64 C69 120.67(15) . . ?
C65 C64 C62 122.28(15) . . ?
C69 C64 C62 117.02(14) . . ?
C66 C65 C64 120.37(17) . . ?
C66 C65 H65A 119.8 . . ?
C64 C65 H65A 119.8 . . ?
C65 C66 C67 119.53(18) . . ?
C65 C66 H66A 120.2 . . ?
C67 C66 H66A 120.2 . . ?
C68 C67 C66 120.65(17) . . ?
C68 C67 H67A 119.7 . . ?
C66 C67 H67A 119.7 . . ?
C67 C68 C69 121.70(17) . . ?
C67 C68 H68A 119.2 . . ?
C69 C68 H68A 119.2 . . ?
C68 C69 C64 117.04(16) . . ?
C68 C69 C70 122.33(16) . . ?
C64 C69 C70 120.60(14) . . ?
C71 C70 C75 117.61(16) . . ?
C71 C70 C69 120.99(15) . . ?
C75 C70 C69 121.38(14) . . ?
C72 C71 C70 122.03(16) . . ?
C72 C71 H71A 119.0 . . ?
C70 C71 H71A 119.0 . . ?
C71 C72 C73 120.24(16) . . ?
C71 C72 H72A 119.9 . . ?
C73 C72 H72A 119.9 . . ?
C74 C73 C72 119.68(18) . . ?
C74 C73 H73A 120.2 . . ?
C72 C73 H73A 120.2 . . ?
C73 C74 C75 121.17(16) . . ?
C73 C74 H74A 119.4 . . ?
C75 C74 H74A 119.4 . . ?
C74 C75 C70 119.25(14) . . ?
C74 C75 C63 125.17(14) . . ?
C70 C75 C63 115.58(14) . . ?
C77 C76 C81 121.34(14) . . ?
C77 C76 N7 119.43(14) . . ?
C81 C76 N7 119.22(14) . . ?
C76 C77 C78 119.45(15) . . ?
C76 C77 H77A 120.3 . . ?
C78 C77 H77A 120.3 . . ?
C77 C78 C79 119.57(15) . . ?
C77 C78 H78A 120.2 . . ?
C79 C78 H78A 120.2 . . ?
C80 C79 C78 120.82(15) . . ?
C80 C79 C82 120.46(15) . . ?
C78 C79 C82 118.69(15) . . ?
C81 C80 C79 119.34(15) . . ?
C81 C80 H80A 120.3 . . ?
C79 C80 H80A 120.3 . . ?
C80 C81 C76 119.47(15) . . ?
C80 C81 H81A 120.3 . . ?
C76 C81 H81A 120.3 . . ?
N8 C82 C79 176.43(19) . . ?
C86 O1 C83 108.10(17) . . ?
O1 C83 C84 105.57(15) . . ?
O1 C83 H83A 110.6 . . ?
C84 C83 H83A 110.6 . . ?
O1 C83 H83B 110.6 . . ?
C84 C83 H83B 110.6 . . ?
H83A C83 H83B 108.8 . . ?
C83 C84 C85 102.25(15) . . ?
C83 C84 H84A 111.3 . . ?
C85 C84 H84A 111.3 . . ?
C83 C84 H84B 111.3 . . ?
C85 C84 H84B 111.3 . . ?
H84A C84 H84B 109.2 . . ?
C86 C85 C84 103.02(17) . . ?
C86 C85 H85A 111.2 . . ?
C84 C85 H85A 111.2 . . ?
C86 C85 H85B 111.2 . . ?
C84 C85 H85B 111.2 . . ?
H85A C85 H85B 109.1 . . ?
O1 C86 C85 109.7(2) . . ?
O1 C86 H86A 109.7 . . ?
C85 C86 H86A 109.7 . . ?
O1 C86 H86B 109.7 . . ?
C85 C86 H86B 109.7 . . ?
H86A C86 H86B 108.2 . . ?

_refine_diff_density_max         0.376
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.046



