# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_lihi10-sr
_database_code_depnum_ccdc_archive 'CCDC 2123307'
loop_
_audit_author_name
_audit_author_address
'Linda J. W. Shimon'
; Weizmann Institute of Science
Israel
;
_audit_update_record             
;
2021-11-20 deposited with the CCDC.	2022-05-03 downloaded from the CCDC.
;
#aib-FFFFaib
# Rajkumar Misra Lihi Adler-abramovich TAU
#  Linda JW Shimon, WIS

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C55 H63 N8 O8), H2 O'
_chemical_formula_sum            'C110 H128 N16 O17'
_chemical_formula_weight         1946.28

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           20
_space_group_name_H-M_alt        'C 2 2 21'
_space_group_name_Hall           'C 2c 2'

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

_cell_length_a                   14.93847(11)
_cell_length_b                   29.7180(3)
_cell_length_c                   27.4444(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     12183.71(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    36684
_cell_measurement_theta_min      4.6300
_cell_measurement_theta_max      79.6120

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.061
_exptl_crystal_F_000             4144
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.040
_shelx_estimated_absorpt_T_min   0.891
_shelx_estimated_absorpt_T_max   0.977
_exptl_absorpt_coefficient_mu    0.588
_exptl_absorpt_correction_T_min  0.406
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.69a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.755
_oxdiff_exptl_absorpt_empirical_full_max 1.971
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52855
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         3.683
_diffrn_reflns_theta_max         80.272
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             13016
_reflns_number_gt                12202
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.833
_reflns_Friedel_fraction_max     0.963
_reflns_Friedel_fraction_full    0.999

_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       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT-2016/4 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov 2016)'
_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)+(0.1625P)²+6.3241P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00039(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 5321 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.04(4)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         13016
_refine_ls_number_parameters     608
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0848
_refine_ls_wR_factor_ref         0.2574
_refine_ls_wR_factor_gt          0.2528
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_restrained_S_all      1.161
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.001

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 1.2940(6) 1.1796(2) 1.41731(16) 0.174(4) Uani 1 1 d . . . . .
O2 O 1.4327(3) 1.2586(4) 1.43775(13) 0.177(4) Uani 1 1 d . U . . .
O3 O 1.2689(3) 1.31907(18) 1.51457(13) 0.0931(13) Uani 1 1 d . . . . .
O4 O 1.28587(18) 1.24164(11) 1.59866(9) 0.0571(7) Uani 1 1 d . . . . .
O5 O 1.5446(3) 1.26342(13) 1.60776(12) 0.0749(10) Uani 1 1 d . . . . .
O6 O 1.4725(2) 1.37306(12) 1.65385(12) 0.0670(8) Uani 1 1 d . . . . .
O7 O 1.2380(2) 1.31856(14) 1.74017(12) 0.0755(10) Uani 1 1 d . . . . .
O8 O 1.2807(2) 1.21580(13) 1.80587(10) 0.0672(8) Uani 1 1 d . . . . .
N1 N 1.3336(5) 1.1990(3) 1.34142(17) 0.132(3) Uani 1 1 d . . . . .
H1 H 1.3512 1.1831 1.3170 0.158 Uiso 1 1 d R U . . .
N2 N 1.3161(3) 1.2828(2) 1.39377(14) 0.0941(19) Uani 1 1 d . . . . .
H2 H 1.2828 1.2796 1.3675 0.113 Uiso 1 1 calc R U . . .
N3 N 1.2246(2) 1.25594(19) 1.47683(11) 0.0723(12) Uani 1 1 d . . . . .
H3 H 1.2117 1.2425 1.4491 0.087 Uiso 1 1 calc R U . . .
N4 N 1.36631(19) 1.22145(11) 1.53242(10) 0.0481(7) Uani 1 1 d . . . . .
H4 H 1.3665 1.2163 1.5008 0.058 Uiso 1 1 calc R U . . .
N5 N 1.4581(2) 1.29973(11) 1.55385(11) 0.0502(7) Uani 1 1 d . . . . .
H5 H 1.4233 1.2977 1.5281 0.060 Uiso 1 1 calc R U . . .
N6 N 1.3485(2) 1.33948(12) 1.62399(13) 0.0515(7) Uani 1 1 d . . . . .
H6 H 1.3262 1.3234 1.5999 0.062 Uiso 1 1 calc R U . . .
N7 N 1.3267(2) 1.27370(11) 1.69471(10) 0.0477(6) Uani 1 1 d . . . . .
H7 H 1.3680 1.2732 1.6719 0.057 Uiso 1 1 calc R U . . .
N8 N 1.3948(2) 1.26302(12) 1.78936(11) 0.0528(7) Uani 1 1 d . . . . .
H8A H 1.4109 1.2648 1.8201 0.063 Uiso 1 1 calc R U . . .
H8B H 1.4247 1.2781 1.7670 0.063 Uiso 1 1 calc R U . . .
C1 C 1.2064(11) 1.1505(5) 1.3520(5) 0.181(8) Uani 1 1 d . . . . .
H1A H 1.2012 1.1211 1.3680 0.271 Uiso 1 1 calc R U . . .
H1B H 1.2172 1.1462 1.3171 0.271 Uiso 1 1 calc R U . . .
H1C H 1.1508 1.1675 1.3566 0.271 Uiso 1 1 calc R U . . .
C2 C 1.2773(10) 1.1742(5) 1.3723(3) 0.160(7) Uani 1 1 d . . . . .
C3 C 1.4096(5) 1.2223(4) 1.3570(2) 0.131(3) Uani 1 1 d . U . . .
C4 C 1.3872(4) 1.2558(4) 1.40003(17) 0.140(4) Uani 1 1 d . . . . .
C5 C 1.4436(4) 1.2548(6) 1.3152(2) 0.180(7) Uani 1 1 d . . . . .
H5A H 1.4625 1.2369 1.2870 0.271 Uiso 1 1 calc R U . . .
H5B H 1.4944 1.2725 1.3272 0.271 Uiso 1 1 calc R U . . .
H5C H 1.3950 1.2751 1.3056 0.271 Uiso 1 1 calc R U . . .
C6 C 1.4883(7) 1.1923(6) 1.3731(3) 0.205(6) Uani 1 1 d . U . . .
H6A H 1.5360 1.2111 1.3866 0.308 Uiso 1 1 calc R U . . .
H6B H 1.5112 1.1756 1.3449 0.308 Uiso 1 1 calc R U . . .
H6C H 1.4676 1.1710 1.3980 0.308 Uiso 1 1 calc R U . . .
C7 C 1.2929(3) 1.3169(3) 1.42908(17) 0.0884(19) Uani 1 1 d . . . . .
H7A H 1.3489 1.3339 1.4365 0.106 Uiso 1 1 calc R U . . .
C8 C 1.2613(3) 1.2962(3) 1.47668(17) 0.0805(16) Uani 1 1 d . . . . .
C9 C 1.2268(4) 1.3503(2) 1.4078(2) 0.0828(16) Uani 1 1 d . . . . .
H9A H 1.2044 1.3699 1.4344 0.099 Uiso 1 1 calc R U . . .
H9B H 1.1750 1.3336 1.3945 0.099 Uiso 1 1 calc R U . . .
C10 C 1.2654(5) 1.3800(2) 1.3677(2) 0.104(2) Uani 1 1 d G . . . .
C15 C 1.3480(5) 1.4013(3) 1.3706(3) 0.298(16) Uani 1 1 d G U . . .
H15 H 1.3839 1.3980 1.3989 0.358 Uiso 1 1 calc R U . . .
C14 C 1.3783(6) 1.4275(3) 1.3319(4) 0.218(9) Uani 1 1 d G . . . .
H14 H 1.4348 1.4420 1.3339 0.261 Uiso 1 1 calc R U . . .
C13 C 1.3259(8) 1.4323(3) 1.2904(3) 0.228(10) Uani 1 1 d G . . . .
H13 H 1.3466 1.4502 1.2640 0.274 Uiso 1 1 calc R U . . .
C12 C 1.2432(9) 1.4110(4) 1.2875(3) 0.233(11) Uani 1 1 d G . . . .
H12 H 1.2074 1.4143 1.2591 0.280 Uiso 1 1 calc R U . . .
C11 C 1.2130(6) 1.3849(3) 1.3262(3) 0.201(8) Uani 1 1 d G . . . .
H11 H 1.1564 1.3703 1.3242 0.242 Uiso 1 1 calc R U . . .
C16 C 1.2054(3) 1.23353(19) 1.52327(13) 0.0627(11) Uani 1 1 d . . . . .
H16 H 1.1580 1.2511 1.5406 0.075 Uiso 1 1 calc R U . . .
C17 C 1.2894(2) 1.23316(15) 1.55498(12) 0.0518(8) Uani 1 1 d . . . . .
C18 C 1.1708(3) 1.1865(2) 1.51446(15) 0.0759(15) Uani 1 1 d . . . . .
H18A H 1.1121 1.1883 1.4978 0.091 Uiso 1 1 calc R U . . .
H18B H 1.2127 1.1705 1.4925 0.091 Uiso 1 1 calc R U . . .
C19 C 1.1604(4) 1.1598(3) 1.5605(2) 0.0874(18) Uani 1 1 d . . . . .
C20 C 1.2275(8) 1.1314(3) 1.5756(3) 0.118(3) Uani 1 1 d . . . . .
H20 H 1.2800 1.1286 1.5563 0.141 Uiso 1 1 calc R U . . .
C21 C 1.2208(11) 1.1072(4) 1.6175(5) 0.147(5) Uani 1 1 d . . . . .
H21 H 1.2688 1.0880 1.6266 0.176 Uiso 1 1 calc R U . . .
C22 C 1.1507(18) 1.1095(5) 1.6456(5) 0.183(9) Uani 1 1 d . . . . .
H22 H 1.1484 1.0928 1.6751 0.219 Uiso 1 1 calc R U . . .
C23 C 1.0835(11) 1.1352(6) 1.6328(4) 0.171(7) Uani 1 1 d . . . . .
H23 H 1.0310 1.1355 1.6524 0.205 Uiso 1 1 calc R U . . .
C24 C 1.0871(6) 1.1630(4) 1.5896(2) 0.132(4) Uani 1 1 d . . . . .
H24 H 1.0395 1.1829 1.5818 0.158 Uiso 1 1 calc R U . . .
C25 C 1.4486(2) 1.21733(14) 1.56013(13) 0.0489(8) Uani 1 1 d . . . . .
H25 H 1.4334 1.2007 1.5907 0.059 Uiso 1 1 calc R U . . .
C26 C 1.4884(2) 1.26203(14) 1.57531(13) 0.0499(8) Uani 1 1 d . . . . .
C27 C 1.5146(3) 1.18801(17) 1.53196(18) 0.0685(11) Uani 1 1 d . . . . .
H27A H 1.5748 1.1907 1.5467 0.082 Uiso 1 1 calc R U . . .
H27B H 1.5183 1.1986 1.4978 0.082 Uiso 1 1 calc R U . . .
C28 C 1.4850(3) 1.13921(11) 1.53282(15) 0.0826(15) Uani 1 1 d G . . . .
C29 C 1.4949(4) 1.11406(15) 1.57518(15) 0.0938(17) Uani 1 1 d G . . . .
H29 H 1.5224 1.1271 1.6030 0.113 Uiso 1 1 calc R U . . .
C30 C 1.4646(5) 1.06987(14) 1.57680(19) 0.117(3) Uani 1 1 d G . . . .
H30 H 1.4713 1.0527 1.6057 0.140 Uiso 1 1 calc R U . . .
C31 C 1.4243(7) 1.05083(12) 1.5360(3) 0.195(8) Uani 1 1 d G . . . .
H31 H 1.4036 1.0206 1.5372 0.234 Uiso 1 1 calc R U . . .
C32 C 1.4144(7) 1.07598(17) 1.4937(2) 0.249(12) Uani 1 1 d G . . . .
H32 H 1.3869 1.0630 1.4658 0.299 Uiso 1 1 calc R U . . .
C33 C 1.4448(6) 1.12017(15) 1.49207(15) 0.165(6) Uani 1 1 d G . . . .
H33 H 1.4380 1.1374 1.4631 0.198 Uiso 1 1 calc R U . . .
C34 C 1.4820(3) 1.34380(15) 1.57258(16) 0.0570(9) Uani 1 1 d . . . . .
H34 H 1.5479 1.3436 1.5792 0.068 Uiso 1 1 calc R U . . .
C35 C 1.4342(3) 1.35340(14) 1.62085(16) 0.0544(8) Uani 1 1 d . . . . .
C36 C 1.4639(4) 1.38015(18) 1.5343(2) 0.0756(13) Uani 1 1 d . . . . .
H36 H 1.4323 1.3743 1.5049 0.091 Uiso 1 1 calc R U . . .
C37 C 1.4985(6) 1.42338(14) 1.54624(19) 0.153(4) Uani 1 1 d G U . . .
C38 C 1.5902(6) 1.4310(2) 1.5437(2) 0.176(5) Uani 1 1 d G U . . .
H38 H 1.6294 1.4073 1.5346 0.211 Uiso 1 1 calc R U . . .
C39 C 1.6245(8) 1.4733(3) 1.5544(3) 0.274(8) Uani 1 1 d G U . . .
H39 H 1.6872 1.4785 1.5526 0.328 Uiso 1 1 calc R U . . .
C40 C 1.5672(10) 1.50804(19) 1.5677(3) 0.278(8) Uani 1 1 d G U . . .
H40 H 1.5906 1.5370 1.5750 0.333 Uiso 1 1 calc R U . . .
C41 C 1.4755(10) 1.50043(18) 1.5703(3) 0.286(9) Uani 1 1 d G U . . .
H41 H 1.4363 1.5242 1.5794 0.343 Uiso 1 1 calc R U . . .
C42 C 1.4411(7) 1.4581(2) 1.5596(3) 0.216(6) Uani 1 1 d G U . . .
H42 H 1.3785 1.4529 1.5613 0.259 Uiso 1 1 calc R U . . .
C43 C 1.2912(2) 1.34983(14) 1.66529(14) 0.0525(8) Uani 1 1 d . . . . .
H43 H 1.3158 1.3772 1.6817 0.063 Uiso 1 1 calc R U . . .
C44 C 1.2840(2) 1.31245(15) 1.70335(14) 0.0552(9) Uani 1 1 d . . . . .
C45 C 1.1969(3) 1.36089(16) 1.64723(17) 0.0592(10) Uani 1 1 d . . . . .
H45A H 1.1763 1.3362 1.6258 0.071 Uiso 1 1 calc R U . . .
H45B H 1.1561 1.3621 1.6756 0.071 Uiso 1 1 calc R U . . .
C46 C 1.1896(3) 1.40424(12) 1.61995(14) 0.0729(13) Uani 1 1 d G . . . .
C47 C 1.1626(5) 1.40303(19) 1.57151(16) 0.120(3) Uani 1 1 d G . . . .
H47 H 1.1525 1.3749 1.5559 0.144 Uiso 1 1 calc R U . . .
C48 C 1.1503(8) 1.4429(3) 1.54589(18) 0.212(9) Uani 1 1 d G . . . .
H48 H 1.1318 1.4421 1.5128 0.254 Uiso 1 1 calc R U . . .
C49 C 1.1651(9) 1.48399(19) 1.5687(3) 0.198(8) Uani 1 1 d G . . . .
H49 H 1.1567 1.5112 1.5512 0.237 Uiso 1 1 calc R U . . .
C50 C 1.1921(7) 1.48520(12) 1.6172(3) 0.172(6) Uani 1 1 d G . . . .
H50 H 1.2022 1.5133 1.6328 0.206 Uiso 1 1 calc R U . . .
C51 C 1.2044(5) 1.44532(14) 1.64278(17) 0.121(3) Uani 1 1 d G . . . .
H51 H 1.2229 1.4462 1.6759 0.145 Uiso 1 1 calc R U . . .
C52 C 1.3082(2) 1.23179(15) 1.72145(13) 0.0525(8) Uani 1 1 d . . . . .
C53 C 1.3258(2) 1.23783(16) 1.77667(13) 0.0527(8) Uani 1 1 d . . . . .
C54 C 1.2118(3) 1.2170(2) 1.71230(15) 0.0703(12) Uani 1 1 d . . . . .
H54A H 1.1707 1.2406 1.7232 0.105 Uiso 1 1 calc R U . . .
H54B H 1.1997 1.1892 1.7304 0.105 Uiso 1 1 calc R U . . .
H54C H 1.2031 1.2116 1.6774 0.105 Uiso 1 1 calc R U . . .
C55 C 1.3742(3) 1.19629(15) 1.70406(14) 0.0616(10) Uani 1 1 d . . . . .
H55A H 1.3636 1.1899 1.6695 0.092 Uiso 1 1 calc R U . . .
H55B H 1.3660 1.1687 1.7230 0.092 Uiso 1 1 calc R U . . .
H55C H 1.4354 1.2074 1.7084 0.092 Uiso 1 1 calc R U . . .
O9 O 1.5000 1.33596(18) 1.7500 0.0769(14) Uani 1 2 d S T P . .
H9 H 1.508(3) 1.3538(13) 1.7732(15) 0.033(8) Uiso 1 1 d . . . . .


_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 C2 1.271(13) . ?
O2 C4 1.242(7) . ?
O3 C8 1.247(7) . ?
O4 C17 1.226(4) . ?
O5 C26 1.224(5) . ?
O6 C35 1.220(5) . ?
O7 C44 1.235(5) . ?
O8 C53 1.235(5) . ?
N1 C2 1.402(15) . ?
N1 C3 1.398(15) . ?
N1 H1 0.8602 . ?
N2 C4 1.340(9) . ?
N2 C7 1.445(10) . ?
N2 H2 0.8800 . ?
N3 C8 1.316(8) . ?
N3 C16 1.466(6) . ?
N3 H3 0.8800 . ?
N4 C17 1.351(5) . ?
N4 C25 1.451(4) . ?
N4 H4 0.8800 . ?
N5 C26 1.344(5) . ?
N5 C34 1.452(6) . ?
N5 H5 0.8800 . ?
N6 C35 1.349(5) . ?
N6 C43 1.453(5) . ?
N6 H6 0.8800 . ?
N7 C44 1.338(5) . ?
N7 C52 1.472(6) . ?
N7 H7 0.8800 . ?
N8 C53 1.321(5) . ?
N8 H8A 0.8800 . ?
N8 H8B 0.8800 . ?
C1 C2 1.39(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C3 C6 1.539(9) . ?
C3 C4 1.582(13) . ?
C3 C5 1.583(14) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.519(7) . ?
C7 C9 1.518(9) . ?
C7 H7A 1.0000 . ?
C9 C10 1.525(7) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C15 1.3900 . ?
C10 C11 1.3900 . ?
C15 C14 1.3900 . ?
C15 H15 0.9500 . ?
C14 C13 1.3900 . ?
C14 H14 0.9500 . ?
C13 C12 1.3900 . ?
C13 H13 0.9500 . ?
C12 C11 1.3900 . ?
C12 H12 0.9500 . ?
C11 H11 0.9500 . ?
C16 C18 1.511(8) . ?
C16 C17 1.526(5) . ?
C16 H16 1.0000 . ?
C18 C19 1.501(9) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.375(13) . ?
C19 C24 1.357(10) . ?
C20 C21 1.360(15) . ?
C20 H20 0.9500 . ?
C21 C22 1.30(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.31(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.447(19) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C27 1.526(5) . ?
C25 C26 1.514(6) . ?
C25 H25 1.0000 . ?
C27 C28 1.516(7) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.3900 . ?
C28 C33 1.3900 . ?
C29 C30 1.3900 . ?
C29 H29 0.9500 . ?
C30 C31 1.3900 . ?
C30 H30 0.9500 . ?
C31 C32 1.3900 . ?
C31 H31 0.9500 . ?
C32 C33 1.3900 . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C36 1.531(7) . ?
C34 C35 1.532(6) . ?
C34 H34 1.0000 . ?
C36 C37 1.423(8) . ?
C36 H36 0.9500 . ?
C37 C38 1.3900 . ?
C37 C42 1.3900 . ?
C38 C39 1.3900 . ?
C38 H38 0.9500 . ?
C39 C40 1.3900 . ?
C39 H39 0.9500 . ?
C40 C41 1.3900 . ?
C40 H40 0.9500 . ?
C41 C42 1.3900 . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.529(6) . ?
C43 C45 1.529(5) . ?
C43 H43 1.0000 . ?
C45 C46 1.494(6) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.3900 . ?
C46 C51 1.3900 . ?
C47 C48 1.3900 . ?
C47 H47 0.9500 . ?
C48 C49 1.3900 . ?
C48 H48 0.9500 . ?
C49 C50 1.3900 . ?
C49 H49 0.9500 . ?
C50 C51 1.3900 . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 C55 1.521(6) . ?
C52 C54 1.527(6) . ?
C52 C53 1.548(5) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
O9 H9 0.84(4) . ?

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
C2 N1 C3 124.2(8) . . ?
C2 N1 H1 111.5 . . ?
C3 N1 H1 105.1 . . ?
C4 N2 C7 121.5(5) . . ?
C4 N2 H2 119.2 . . ?
C7 N2 H2 119.2 . . ?
C8 N3 C16 119.8(4) . . ?
C8 N3 H3 120.1 . . ?
C16 N3 H3 120.1 . . ?
C17 N4 C25 120.1(3) . . ?
C17 N4 H4 119.9 . . ?
C25 N4 H4 119.9 . . ?
C26 N5 C34 120.9(3) . . ?
C26 N5 H5 119.5 . . ?
C34 N5 H5 119.5 . . ?
C35 N6 C43 122.9(3) . . ?
C35 N6 H6 118.5 . . ?
C43 N6 H6 118.5 . . ?
C44 N7 C52 123.4(3) . . ?
C44 N7 H7 118.3 . . ?
C52 N7 H7 118.3 . . ?
C53 N8 H8A 120.0 . . ?
C53 N8 H8B 120.0 . . ?
H8A N8 H8B 120.0 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C1 127.2(12) . . ?
O1 C2 N1 113.8(16) . . ?
C1 C2 N1 118.8(9) . . ?
N1 C3 C6 114.9(11) . . ?
N1 C3 C4 111.6(5) . . ?
C6 C3 C4 108.2(6) . . ?
N1 C3 C5 110.0(5) . . ?
C6 C3 C5 108.5(7) . . ?
C4 C3 C5 102.9(10) . . ?
O2 C4 N2 120.1(9) . . ?
O2 C4 C3 123.2(7) . . ?
N2 C4 C3 116.7(5) . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 C8 111.6(6) . . ?
N2 C7 C9 111.0(4) . . ?
C8 C7 C9 113.2(5) . . ?
N2 C7 H7A 106.9 . . ?
C8 C7 H7A 106.9 . . ?
C9 C7 H7A 106.9 . . ?
O3 C8 N3 122.0(5) . . ?
O3 C8 C7 117.9(6) . . ?
N3 C8 C7 120.0(5) . . ?
C7 C9 C10 114.3(5) . . ?
C7 C9 H9A 108.7 . . ?
C10 C9 H9A 108.7 . . ?
C7 C9 H9B 108.7 . . ?
C10 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
C15 C10 C11 120.0 . . ?
C15 C10 C9 123.9(4) . . ?
C11 C10 C9 116.1(4) . . ?
C10 C15 C14 120.0 . . ?
C10 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
N3 C16 C18 110.4(3) . . ?
N3 C16 C17 109.8(3) . . ?
C18 C16 C17 111.5(4) . . ?
N3 C16 H16 108.4 . . ?
C18 C16 H16 108.4 . . ?
C17 C16 H16 108.4 . . ?
O4 C17 N4 122.5(3) . . ?
O4 C17 C16 121.4(3) . . ?
N4 C17 C16 116.1(3) . . ?
C19 C18 C16 112.9(4) . . ?
C19 C18 H18A 109.0 . . ?
C16 C18 H18A 109.0 . . ?
C19 C18 H18B 109.0 . . ?
C16 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
C20 C19 C24 117.0(8) . . ?
C20 C19 C18 120.1(7) . . ?
C24 C19 C18 122.8(8) . . ?
C19 C20 C21 121.7(12) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 H20 119.2 . . ?
C22 C21 C20 122.1(16) . . ?
C22 C21 H21 118.9 . . ?
C20 C21 H21 118.9 . . ?
C21 C22 C23 119.3(13) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C22 C23 C24 121.6(13) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 H23 119.2 . . ?
C19 C24 C23 118.1(13) . . ?
C19 C24 H24 120.9 . . ?
C23 C24 H24 120.9 . . ?
N4 C25 C27 109.3(3) . . ?
N4 C25 C26 113.8(3) . . ?
C27 C25 C26 112.7(3) . . ?
N4 C25 H25 106.9 . . ?
C27 C25 H25 106.9 . . ?
C26 C25 H25 106.9 . . ?
O5 C26 N5 121.4(4) . . ?
O5 C26 C25 119.9(4) . . ?
N5 C26 C25 118.6(3) . . ?
C25 C27 C28 110.5(4) . . ?
C25 C27 H27A 109.6 . . ?
C28 C27 H27A 109.6 . . ?
C25 C27 H27B 109.6 . . ?
C28 C27 H27B 109.6 . . ?
H27A C27 H27B 108.1 . . ?
C29 C28 C33 120.0 . . ?
C29 C28 C27 119.8(3) . . ?
C33 C28 C27 120.2(3) . . ?
C30 C29 C28 120.0 . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C31 120.0 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C32 C31 C30 120.0 . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C33 C32 C31 120.0 . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C33 C28 120.0 . . ?
C32 C33 H33 120.0 . . ?
C28 C33 H33 120.0 . . ?
N5 C34 C36 110.5(4) . . ?
N5 C34 C35 111.1(3) . . ?
C36 C34 C35 112.3(4) . . ?
N5 C34 H34 107.6 . . ?
C36 C34 H34 107.6 . . ?
C35 C34 H34 107.6 . . ?
O6 C35 N6 123.0(4) . . ?
O6 C35 C34 120.8(4) . . ?
N6 C35 C34 116.2(4) . . ?
C37 C36 C34 114.5(5) . . ?
C37 C36 H36 122.8 . . ?
C34 C36 H36 122.8 . . ?
C38 C37 C42 120.0 . . ?
C38 C37 C36 119.5(5) . . ?
C42 C37 C36 120.5(5) . . ?
C37 C38 C39 120.0 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C40 C39 C38 120.0 . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C39 C40 C41 120.0 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C40 C41 C42 120.0 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C41 C42 C37 120.0 . . ?
C41 C42 H42 120.0 . . ?
C37 C42 H42 120.0 . . ?
N6 C43 C44 114.9(3) . . ?
N6 C43 C45 109.6(3) . . ?
C44 C43 C45 108.2(3) . . ?
N6 C43 H43 108.0 . . ?
C44 C43 H43 108.0 . . ?
C45 C43 H43 108.0 . . ?
O7 C44 N7 122.5(4) . . ?
O7 C44 C43 119.5(4) . . ?
N7 C44 C43 118.1(3) . . ?
C46 C45 C43 114.5(4) . . ?
C46 C45 H45A 108.6 . . ?
C43 C45 H45A 108.6 . . ?
C46 C45 H45B 108.6 . . ?
C43 C45 H45B 108.6 . . ?
H45A C45 H45B 107.6 . . ?
C47 C46 C51 120.0 . . ?
C47 C46 C45 118.6(3) . . ?
C51 C46 C45 121.3(3) . . ?
C48 C47 C46 120.0 . . ?
C48 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C49 C48 C47 120.0 . . ?
C49 C48 H48 120.0 . . ?
C47 C48 H48 120.0 . . ?
C50 C49 C48 120.0 . . ?
C50 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
C51 C50 C49 120.0 . . ?
C51 C50 H50 120.0 . . ?
C49 C50 H50 120.0 . . ?
C50 C51 C46 120.0 . . ?
C50 C51 H51 120.0 . . ?
C46 C51 H51 120.0 . . ?
N7 C52 C55 108.0(3) . . ?
N7 C52 C54 109.8(4) . . ?
C55 C52 C54 111.1(4) . . ?
N7 C52 C53 111.0(3) . . ?
C55 C52 C53 106.1(3) . . ?
C54 C52 C53 110.7(3) . . ?
O8 C53 N8 123.7(3) . . ?
O8 C53 C52 118.8(4) . . ?
N8 C53 C52 117.1(3) . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?

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
C3 N1 C2 O1 9.2(9) . . . . ?
C3 N1 C2 C1 -176.6(8) . . . . ?
C2 N1 C3 C6 70.0(8) . . . . ?
C2 N1 C3 C4 -53.7(10) . . . . ?
C2 N1 C3 C5 -167.3(7) . . . . ?
C7 N2 C4 O2 3.0(13) . . . . ?
C7 N2 C4 C3 -175.7(7) . . . . ?
N1 C3 C4 O2 133.1(9) . . . . ?
C6 C3 C4 O2 5.7(15) . . . . ?
C5 C3 C4 O2 -109.0(10) . . . . ?
N1 C3 C4 N2 -48.3(11) . . . . ?
C6 C3 C4 N2 -175.7(10) . . . . ?
C5 C3 C4 N2 69.6(9) . . . . ?
C4 N2 C7 C8 -67.9(8) . . . . ?
C4 N2 C7 C9 164.8(6) . . . . ?
C16 N3 C8 O3 -10.5(8) . . . . ?
C16 N3 C8 C7 171.7(4) . . . . ?
N2 C7 C8 O3 155.4(5) . . . . ?
C9 C7 C8 O3 -78.5(6) . . . . ?
N2 C7 C8 N3 -26.6(6) . . . . ?
C9 C7 C8 N3 99.4(7) . . . . ?
N2 C7 C9 C10 -68.2(7) . . . . ?
C8 C7 C9 C10 165.5(5) . . . . ?
C7 C9 C10 C15 -45.4(9) . . . . ?
C7 C9 C10 C11 134.0(6) . . . . ?
C11 C10 C15 C14 0.0 . . . . ?
C9 C10 C15 C14 179.3(7) . . . . ?
C10 C15 C14 C13 0.0 . . . . ?
C15 C14 C13 C12 0.0 . . . . ?
C14 C13 C12 C11 0.0 . . . . ?
C13 C12 C11 C10 0.0 . . . . ?
C15 C10 C11 C12 0.0 . . . . ?
C9 C10 C11 C12 -179.4(7) . . . . ?
C8 N3 C16 C18 -175.4(5) . . . . ?
C8 N3 C16 C17 -52.1(6) . . . . ?
C25 N4 C17 O4 1.6(6) . . . . ?
C25 N4 C17 C16 -176.1(4) . . . . ?
N3 C16 C17 O4 137.1(5) . . . . ?
C18 C16 C17 O4 -100.3(5) . . . . ?
N3 C16 C17 N4 -45.1(6) . . . . ?
C18 C16 C17 N4 77.5(5) . . . . ?
N3 C16 C18 C19 173.1(5) . . . . ?
C17 C16 C18 C19 50.8(6) . . . . ?
C16 C18 C19 C20 -95.4(7) . . . . ?
C16 C18 C19 C24 83.0(6) . . . . ?
C24 C19 C20 C21 0.6(10) . . . . ?
C18 C19 C20 C21 179.1(6) . . . . ?
C19 C20 C21 C22 0.0(13) . . . . ?
C20 C21 C22 C23 1.5(16) . . . . ?
C21 C22 C23 C24 -3.6(17) . . . . ?
C20 C19 C24 C23 -2.5(10) . . . . ?
C18 C19 C24 C23 179.1(6) . . . . ?
C22 C23 C24 C19 4.1(14) . . . . ?
C17 N4 C25 C27 159.2(4) . . . . ?
C17 N4 C25 C26 -73.8(5) . . . . ?
C34 N5 C26 O5 -8.1(6) . . . . ?
C34 N5 C26 C25 169.2(3) . . . . ?
N4 C25 C26 O5 162.9(4) . . . . ?
C27 C25 C26 O5 -71.9(5) . . . . ?
N4 C25 C26 N5 -14.4(5) . . . . ?
C27 C25 C26 N5 110.7(4) . . . . ?
N4 C25 C27 C28 -72.0(4) . . . . ?
C26 C25 C27 C28 160.5(3) . . . . ?
C25 C27 C28 C29 -74.2(5) . . . . ?
C25 C27 C28 C33 103.2(5) . . . . ?
C33 C28 C29 C30 0.0 . . . . ?
C27 C28 C29 C30 177.4(5) . . . . ?
C28 C29 C30 C31 0.0 . . . . ?
C29 C30 C31 C32 0.0 . . . . ?
C30 C31 C32 C33 0.0 . . . . ?
C31 C32 C33 C28 0.0 . . . . ?
C29 C28 C33 C32 0.0 . . . . ?
C27 C28 C33 C32 -177.4(5) . . . . ?
C26 N5 C34 C36 163.0(4) . . . . ?
C26 N5 C34 C35 -71.7(4) . . . . ?
C43 N6 C35 O6 5.3(7) . . . . ?
C43 N6 C35 C34 -173.8(4) . . . . ?
N5 C34 C35 O6 141.4(4) . . . . ?
C36 C34 C35 O6 -94.3(5) . . . . ?
N5 C34 C35 N6 -39.5(5) . . . . ?
C36 C34 C35 N6 84.8(5) . . . . ?
N5 C34 C36 C37 -170.4(5) . . . . ?
C35 C34 C36 C37 65.0(6) . . . . ?
C34 C36 C37 C38 73.3(6) . . . . ?
C34 C36 C37 C42 -107.9(5) . . . . ?
C42 C37 C38 C39 0.0 . . . . ?
C36 C37 C38 C39 178.8(5) . . . . ?
C37 C38 C39 C40 0.0 . . . . ?
C38 C39 C40 C41 0.0 . . . . ?
C39 C40 C41 C42 0.0 . . . . ?
C40 C41 C42 C37 0.0 . . . . ?
C38 C37 C42 C41 0.0 . . . . ?
C36 C37 C42 C41 -178.8(5) . . . . ?
C35 N6 C43 C44 -97.9(5) . . . . ?
C35 N6 C43 C45 140.0(4) . . . . ?
C52 N7 C44 O7 14.0(6) . . . . ?
C52 N7 C44 C43 -164.5(3) . . . . ?
N6 C43 C44 O7 178.7(4) . . . . ?
C45 C43 C44 O7 -58.5(5) . . . . ?
N6 C43 C44 N7 -2.7(5) . . . . ?
C45 C43 C44 N7 120.1(4) . . . . ?
N6 C43 C45 C46 -69.2(4) . . . . ?
C44 C43 C45 C46 164.9(3) . . . . ?
C43 C45 C46 C47 117.9(5) . . . . ?
C43 C45 C46 C51 -65.8(5) . . . . ?
C51 C46 C47 C48 0.0 . . . . ?
C45 C46 C47 C48 176.4(5) . . . . ?
C46 C47 C48 C49 0.0 . . . . ?
C47 C48 C49 C50 0.0 . . . . ?
C48 C49 C50 C51 0.0 . . . . ?
C49 C50 C51 C46 0.0 . . . . ?
C47 C46 C51 C50 0.0 . . . . ?
C45 C46 C51 C50 -176.3(5) . . . . ?
C44 N7 C52 C55 -176.0(3) . . . . ?
C44 N7 C52 C54 62.8(4) . . . . ?
C44 N7 C52 C53 -60.0(4) . . . . ?
N7 C52 C53 O8 149.1(4) . . . . ?
C55 C52 C53 O8 -93.8(4) . . . . ?
C54 C52 C53 O8 26.9(6) . . . . ?
N7 C52 C53 N8 -37.6(5) . . . . ?
C55 C52 C53 N8 79.5(5) . . . . ?
C54 C52 C53 N8 -159.9(4) . . . . ?

_refine_diff_density_max         0.401
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.059

_shelxl_version_number           2013-4



# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.695 0.446 0.023 17 2 ' '
2 0.195 0.946 0.023 17 2 ' '
3 0.629 0.026 0.250 564 85 ' '
4 0.135 0.526 0.250 564 85 ' '
5 0.500 0.359 0.250 38 1 ' '
6 -0.000 0.859 0.250 38 1 ' '
7 0.305 0.446 0.477 17 2 ' '
8 0.805 0.946 0.477 17 2 ' '
9 0.805 0.055 0.524 17 2 ' '
10 0.305 0.555 0.524 17 2 ' '
11 0.366 -0.026 0.750 563 85 ' '
12 0.934 0.474 0.750 563 85 ' '
13 1.000 0.141 0.750 39 1 ' '
14 0.500 0.641 0.750 39 1 ' '
15 0.195 0.055 0.976 17 2 ' '
16 0.695 0.555 0.976 17 2 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# 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_lihi20
_database_code_depnum_ccdc_archive 'CCDC 2132310'
loop_
_audit_author_name
_audit_author_address
' Linda J. W. Shimon'
; Weizmann Institute of Science
Israel
;
_audit_update_record             
;
2022-01-04 deposited with the CCDC.	2022-05-03 downloaded from the CCDC.
;
# aib-6phe
# Linda JW Shimon, WIS
# Rajkumar Misra  Lihi Adler-Abramovich, TAU

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H66 N8 O8'
_chemical_formula_sum            'C60 H66 N8 O8'
_chemical_formula_weight         1027.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      hexagonal
_space_group_IT_number           169
_space_group_name_H-M_alt        'P 61'
_space_group_name_Hall           'P 61'

_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'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'-x, -y, z+1/2'
'y, -x+y, z+5/6'
'x-y, x, z+1/6'

_cell_length_a                   11.9093(2)
_cell_length_b                   11.9093(2)
_cell_length_c                   68.9715(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     8471.7(3)
_cell_formula_units_Z            6
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    18827
_cell_measurement_theta_min      3.8570
_cell_measurement_theta_max      73.6890

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_F_000             3276
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.655
_shelx_estimated_absorpt_T_min   0.880
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_T_min  0.80037
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.111a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.475
_oxdiff_exptl_absorpt_empirical_full_max 1.440
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy R, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45992
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -81
_diffrn_reflns_limit_l_max       67
_diffrn_reflns_theta_min         3.845
_diffrn_reflns_theta_max         74.890
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.835
_diffrn_reflns_point_group_measured_fraction_full 0.868
_reflns_number_total             9676
_reflns_number_gt                7985
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.686
_reflns_Friedel_fraction_max     0.685
_reflns_Friedel_fraction_full    0.737

_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       'CrysAlisPro 1.171.41.111a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.111a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.111a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT-2016/4 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_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)+(0.0972P)²+4.0523P] 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     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.00055(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 2694 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.09(13)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         9676
_refine_ls_number_parameters     683
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0626
_refine_ls_wR_factor_ref         0.1751
_refine_ls_wR_factor_gt          0.1627
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.064
_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
O1 O 0.2223(3) 0.7389(3) 0.44695(5) 0.0358(7) Uani 1 1 d . . . . .
O2 O 0.3125(3) 1.0304(3) 0.46308(4) 0.0312(7) Uani 1 1 d . . . . .
O3 O 0.0379(3) 0.8796(3) 0.49804(5) 0.0335(7) Uani 1 1 d . . . . .
O4 O 0.1873(3) 0.7319(3) 0.52014(5) 0.0349(7) Uani 1 1 d . . . . .
O5 O 0.4811(3) 1.0130(3) 0.52763(5) 0.0413(8) Uani 1 1 d . . . . .
O6 O 0.3634(3) 1.1888(3) 0.54717(5) 0.0414(8) Uani 1 1 d . . . . .
O7 O 0.1607(3) 0.9282(3) 0.58413(5) 0.0378(8) Uani 1 1 d . . . . .
N8 N 0.4295(5) 0.8378(4) 0.55987(7) 0.0450(11) Uani 1 1 d . . . . .
H8A H 0.507833 0.847623 0.559765 0.054 Uiso 1 1 calc R U . . .
H8B H 0.412493 0.889078 0.552817 0.054 Uiso 1 1 calc R U . . .
O9 O 0.3570(5) 0.6711(4) 0.58083(6) 0.0551(11) Uani 1 1 d . . . . .
N1 N 0.2424(3) 0.8537(4) 0.41984(6) 0.0301(8) Uani 1 1 d . . . . .
H1 H 0.221343 0.850946 0.407545 0.036 Uiso 1 1 calc R U . . .
N2 N 0.1205(4) 0.9329(4) 0.44761(6) 0.0291(8) Uani 1 1 d . . . . .
H2 H 0.076272 0.896557 0.436985 0.035 Uiso 1 1 calc R U . . .
N3 N 0.0494(4) 0.7445(3) 0.47632(6) 0.0296(8) Uani 1 1 d . . . . .
H3 H 0.046992 0.723301 0.464035 0.036 Uiso 1 1 calc R U . . .
N4 N 0.2920(4) 0.7899(4) 0.49151(6) 0.0312(8) Uani 1 1 d . . . . .
H4 H 0.287919 0.783937 0.478780 0.037 Uiso 1 1 calc R U . . .
N5 N 0.3678(4) 1.0399(3) 0.50383(5) 0.0282(8) Uani 1 1 d . . . . .
H5 H 0.326631 1.012662 0.492710 0.034 Uiso 1 1 calc R U . . .
N6 N 0.1901(3) 1.0138(3) 0.53425(5) 0.0280(8) Uani 1 1 d . . . . .
H6 H 0.154502 0.965399 0.523934 0.034 Uiso 1 1 calc R U . . .
N7 N 0.1887(4) 0.8235(4) 0.55873(6) 0.0363(9) Uani 1 1 d . . . . .
H7 H 0.200238 0.825129 0.546111 0.044 Uiso 1 1 calc R U . . .
C1 C 0.1401(6) 0.6207(5) 0.41718(9) 0.0484(13) Uani 1 1 d . . . . .
H1A H 0.180164 0.567759 0.419834 0.073 Uiso 1 1 calc R U . . .
H1B H 0.149247 0.643185 0.403380 0.073 Uiso 1 1 calc R U . . .
H1C H 0.047840 0.571645 0.420569 0.073 Uiso 1 1 calc R U . . .
C2 C 0.2059(5) 0.7428(5) 0.42910(7) 0.0328(10) Uani 1 1 d . . . . .
C3 C 0.3160(4) 0.9799(4) 0.42928(7) 0.0299(9) Uani 1 1 d . . . . .
C4 C 0.3177(5) 1.0832(5) 0.41582(7) 0.0385(11) Uani 1 1 d . . . . .
H4A H 0.355956 1.081252 0.403331 0.058 Uiso 1 1 calc R U . . .
H4B H 0.369383 1.168952 0.421738 0.058 Uiso 1 1 calc R U . . .
H4C H 0.228806 1.065328 0.413779 0.058 Uiso 1 1 calc R U . . .
C5 C 0.4545(4) 1.0108(5) 0.43288(7) 0.0360(11) Uani 1 1 d . . . . .
H5A H 0.454001 0.944977 0.441476 0.054 Uiso 1 1 calc R U . . .
H5B H 0.503685 1.096293 0.438974 0.054 Uiso 1 1 calc R U . . .
H5C H 0.495154 1.010910 0.420520 0.054 Uiso 1 1 calc R U . . .
C6 C 0.2501(4) 0.9813(4) 0.44819(7) 0.0278(9) Uani 1 1 d . . . . .
C7 C 0.0557(4) 0.9421(5) 0.46490(7) 0.0310(10) Uani 1 1 d . . . . .
H7A H 0.108678 1.032710 0.469900 0.037 Uiso 1 1 calc R U . . .
C8 C 0.0473(4) 0.8520(4) 0.48109(6) 0.0278(9) Uani 1 1 d . . . . .
C9 C -0.0775(6) 0.9219(7) 0.46008(9) 0.0525(15) Uani 1 1 d . . . . .
H9A H -0.129304 0.900199 0.472145 0.063 Uiso 1 1 calc R U . . .
H9B H -0.121847 0.846970 0.451184 0.063 Uiso 1 1 calc R U . . .
C10 C -0.0738(7) 1.0438(9) 0.45039(9) 0.0639(18) Uani 1 1 d . . . . .
C11 C 0.0354(13) 1.1705(8) 0.45052(16) 0.110(4) Uani 1 1 d . . . . .
H11 H 0.112554 1.183237 0.456591 0.132 Uiso 1 1 calc R U . . .
C12 C 0.0359(13) 1.2761(9) 0.44231(16) 0.109(4) Uani 1 1 d . . . . .
H12 H 0.112139 1.358996 0.442178 0.131 Uiso 1 1 calc R U . . .
C13 C -0.0766(12) 1.2574(12) 0.43443(14) 0.102(3) Uani 1 1 d . . . . .
H13 H -0.079401 1.329943 0.429278 0.123 Uiso 1 1 calc R U . . .
C14 C -0.1859(9) 1.1382(15) 0.43362(18) 0.135(4) Uani 1 1 d . . . . .
H14 H -0.264426 1.128846 0.428623 0.162 Uiso 1 1 calc R U . . .
C15 C -0.1801(9) 1.0219(15) 0.44076(17) 0.135(4) Uani 1 1 d . . . . .
H15 H -0.249355 0.936294 0.438518 0.162 Uiso 1 1 calc R U . . .
C16 C 0.0557(5) 0.6618(4) 0.49142(7) 0.0326(10) Uani 1 1 d . . . . .
H16 H -0.015687 0.640908 0.500898 0.039 Uiso 1 1 calc R U . . .
C17 C 0.1831(4) 0.7310(4) 0.50223(7) 0.0297(9) Uani 1 1 d . . . . .
C18 C 0.0353(5) 0.5337(4) 0.48291(8) 0.0383(11) Uani 1 1 d . . . . .
H18A H 0.082749 0.551181 0.470481 0.046 Uiso 1 1 calc R U . . .
H18B H 0.071017 0.494855 0.491940 0.046 Uiso 1 1 calc R U . . .
C19 C -0.1070(5) 0.4391(4) 0.47952(7) 0.0359(11) Uani 1 1 d . . . . .
C20 C -0.3008(5) 0.3519(5) 0.46032(8) 0.0407(12) Uani 1 1 d . . . . .
H20 H -0.343140 0.352241 0.448674 0.049 Uiso 1 1 calc R U . . .
C21 C -0.1693(5) 0.4399(5) 0.46279(8) 0.0392(11) Uani 1 1 d . . . . .
H21 H -0.122420 0.500850 0.452854 0.047 Uiso 1 1 calc R U . . .
C22 C -0.3691(5) 0.2647(5) 0.47468(8) 0.0447(13) Uani 1 1 d . . . . .
H22 H -0.458866 0.204785 0.472982 0.054 Uiso 1 1 calc R U . . .
C23 C -0.3083(6) 0.2638(5) 0.49145(9) 0.0522(15) Uani 1 1 d . . . . .
H23 H -0.355948 0.203875 0.501449 0.063 Uiso 1 1 calc R U . . .
C24 C -0.1776(5) 0.3502(5) 0.49383(8) 0.0448(13) Uani 1 1 d . . . . .
H24 H -0.135598 0.348429 0.505448 0.054 Uiso 1 1 calc R U . . .
C25 C 0.4157(4) 0.8630(4) 0.50115(8) 0.0337(10) Uani 1 1 d . . . . .
H25 H 0.422639 0.804635 0.510892 0.040 Uiso 1 1 calc R U . . .
C26 C 0.4245(4) 0.9785(4) 0.51203(7) 0.0316(10) Uani 1 1 d . . . . .
C27 C 0.5282(5) 0.9053(5) 0.48659(9) 0.0421(12) Uani 1 1 d . . . . .
H27A H 0.510784 0.943031 0.474973 0.050 Uiso 1 1 calc R U . . .
H27B H 0.609505 0.973352 0.492584 0.050 Uiso 1 1 calc R U . . .
C28 C 0.5457(7) 0.7921(7) 0.48047(11) 0.064(2) Uani 1 1 d . . . . .
C29 C 0.6357(8) 0.7723(10) 0.49029(15) 0.092(3) Uani 1 1 d . . . . .
H29 H 0.684587 0.828055 0.500630 0.110 Uiso 1 1 calc R U . . .
C30 C 0.6543(11) 0.6664(13) 0.48468(19) 0.107(4) Uani 1 1 d . . . . .
H30 H 0.717453 0.652496 0.490925 0.129 Uiso 1 1 calc R U . . .
C31 C 0.5798(16) 0.5873(15) 0.4703(2) 0.131(5) Uani 1 1 d . . . . .
H31 H 0.591146 0.516759 0.466595 0.157 Uiso 1 1 calc R U . . .
C32 C 0.4887(17) 0.6048(13) 0.46090(18) 0.145(6) Uani 1 1 d . . . . .
H32 H 0.436273 0.545869 0.451076 0.174 Uiso 1 1 calc R U . . .
C33 C 0.4734(11) 0.7095(9) 0.46582(13) 0.090(3) Uani 1 1 d . . . . .
H33 H 0.412487 0.723962 0.459001 0.108 Uiso 1 1 calc R U . . .
C34 C 0.3753(5) 1.1520(4) 0.51353(7) 0.0339(10) Uani 1 1 d . . . . .
H34 H 0.468972 1.216941 0.515598 0.041 Uiso 1 1 calc R U . . .
C35 C 0.3098(5) 1.1181(4) 0.53308(7) 0.0303(9) Uani 1 1 d . . . . .
C36 C 0.3174(7) 1.2146(5) 0.50064(8) 0.0505(15) Uani 1 1 d . . . . .
H36A H 0.367493 1.244123 0.488422 0.061 Uiso 1 1 calc R U . . .
H36B H 0.226962 1.149161 0.497314 0.061 Uiso 1 1 calc R U . . .
C37 C 0.3186(7) 1.3279(6) 0.51041(8) 0.0509(15) Uani 1 1 d . . . . .
C38 C 0.4327(8) 1.4374(6) 0.51516(12) 0.073(2) Uani 1 1 d . . . . .
H38 H 0.512884 1.443183 0.511860 0.087 Uiso 1 1 calc R U . . .
C39 C 0.4327(9) 1.5396(6) 0.52470(13) 0.081(3) Uani 1 1 d . . . . .
H39 H 0.512696 1.614617 0.527875 0.097 Uiso 1 1 calc R U . . .
C40 C 0.3181(8) 1.5335(6) 0.52960(10) 0.0611(18) Uani 1 1 d . . . . .
H40 H 0.318053 1.604676 0.535837 0.073 Uiso 1 1 calc R U . . .
C41 C 0.2036(9) 1.4232(8) 0.52536(12) 0.078(2) Uani 1 1 d . . . . .
H41 H 0.123891 1.416661 0.529194 0.093 Uiso 1 1 calc R U . . .
C42 C 0.2024(8) 1.3219(7) 0.51562(11) 0.068(2) Uani 1 1 d . . . . .
H42 H 0.122116 1.247319 0.512422 0.081 Uiso 1 1 calc R U . . .
C43 C 0.1194(4) 0.9808(4) 0.55243(7) 0.0299(9) Uani 1 1 d . . . . .
H43 H 0.137436 1.063743 0.558744 0.036 Uiso 1 1 calc R U . . .
C44 C 0.1600(5) 0.9093(4) 0.56664(7) 0.0323(10) Uani 1 1 d . . . . .
C45 C -0.0282(5) 0.8997(5) 0.54898(8) 0.0398(11) Uani 1 1 d . . . . .
H45A H -0.045303 0.838218 0.538215 0.048 Uiso 1 1 calc R U . . .
H45B H -0.070344 0.848408 0.560772 0.048 Uiso 1 1 calc R U . . .
C46 C -0.0869(5) 0.9816(6) 0.54418(8) 0.0435(12) Uani 1 1 d . . . . .
C47 C -0.1034(7) 1.0091(8) 0.52520(9) 0.066(2) Uani 1 1 d . . . . .
H47 H -0.079379 0.973181 0.514783 0.079 Uiso 1 1 calc R U . . .
C48 C -0.1551(8) 1.0893(10) 0.52133(10) 0.077(2) Uani 1 1 d . . . . .
H48 H -0.162606 1.110161 0.508282 0.092 Uiso 1 1 calc R U . . .
C49 C -0.1950(7) 1.1381(8) 0.53600(11) 0.0665(19) Uani 1 1 d . . . . .
H49 H -0.234281 1.188791 0.533237 0.080 Uiso 1 1 calc R U . . .
C50 C -0.1771(8) 1.1125(8) 0.55491(11) 0.069(2) Uani 1 1 d . . . . .
H50 H -0.201511 1.148394 0.565266 0.083 Uiso 1 1 calc R U . . .
C51 C -0.1239(7) 1.0351(7) 0.55895(9) 0.0571(16) Uani 1 1 d . . . . .
H51 H -0.112646 1.018278 0.572056 0.069 Uiso 1 1 calc R U . . .
C52 C 0.2015(6) 0.7276(5) 0.57032(8) 0.0414(12) Uani 1 1 d . . . . .
H52 H 0.177862 0.735178 0.583977 0.050 Uiso 1 1 calc R U . . .
C53 C 0.3368(6) 0.7453(5) 0.57069(7) 0.0410(12) Uani 1 1 d . . . . .
C54 C 0.1060(6) 0.5896(5) 0.56338(9) 0.0489(14) Uani 1 1 d . . . . .
H54A H 0.133724 0.577406 0.550395 0.059 Uiso 1 1 calc R U . . .
H54B H 0.111468 0.527386 0.572295 0.059 Uiso 1 1 calc R U . . .
C56 C -0.0332(6) 0.5565(5) 0.56215(8) 0.0493(14) Uani 1 1 d . . . . .
C57 C -0.1001(8) 0.5658(12) 0.57757(12) 0.111(4) Uani 1 1 d . . . . .
H57 H -0.056498 0.597418 0.589586 0.134 Uiso 1 1 calc R U . . .
C58 C -0.2304(9) 0.5300(14) 0.57616(14) 0.136(6) Uani 1 1 d . . . . .
H58 H -0.273263 0.539699 0.587098 0.163 Uiso 1 1 calc R U . . .
C59 C -0.2968(7) 0.4818(8) 0.55948(12) 0.078(2) Uani 1 1 d . . . . .
H59 H -0.387198 0.451068 0.558734 0.093 Uiso 1 1 calc R U . . .
C60 C -0.2285(7) 0.4789(9) 0.54366(11) 0.073(2) Uani 1 1 d . . . . .
H60 H -0.271204 0.450539 0.531511 0.087 Uiso 1 1 calc R U . . .
C70 C -0.1000(7) 0.5162(8) 0.54510(10) 0.0650(18) Uani 1 1 d . . . . .
H70 H -0.055567 0.513918 0.533802 0.078 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 C2 1.251(6) . ?
O2 C6 1.231(6) . ?
O3 C8 1.234(5) . ?
O4 C17 1.236(6) . ?
O5 C26 1.226(6) . ?
O6 C35 1.234(6) . ?
O7 C44 1.227(6) . ?
N8 C53 1.332(8) . ?
O9 C53 1.242(6) . ?
N1 C2 1.329(6) . ?
N1 C3 1.461(6) . ?
N2 C6 1.351(6) . ?
N2 C7 1.454(6) . ?
N3 C8 1.335(6) . ?
N3 C16 1.461(6) . ?
N4 C17 1.346(6) . ?
N4 C25 1.445(6) . ?
N5 C26 1.343(6) . ?
N5 C34 1.457(6) . ?
N6 C35 1.346(6) . ?
N6 C43 1.450(6) . ?
N7 C44 1.344(6) . ?
N7 C52 1.464(6) . ?
C1 C2 1.505(7) . ?
C3 C5 1.521(7) . ?
C3 C6 1.526(6) . ?
C3 C4 1.533(7) . ?
C7 C8 1.517(7) . ?
C7 C9 1.518(7) . ?
C9 C10 1.579(10) . ?
C10 C15 1.334(11) . ?
C10 C11 1.417(13) . ?
C11 C12 1.377(12) . ?
C12 C13 1.357(15) . ?
C13 C14 1.366(17) . ?
C14 C15 1.503(16) . ?
C16 C17 1.512(7) . ?
C16 C18 1.536(6) . ?
C18 C19 1.512(7) . ?
C19 C21 1.375(8) . ?
C19 C24 1.383(7) . ?
C20 C22 1.369(8) . ?
C20 C21 1.392(8) . ?
C22 C23 1.367(9) . ?
C23 C24 1.381(8) . ?
C25 C26 1.523(7) . ?
C25 C27 1.544(7) . ?
C27 C28 1.523(9) . ?
C28 C33 1.372(13) . ?
C28 C29 1.384(11) . ?
C29 C30 1.439(15) . ?
C30 C31 1.349(19) . ?
C31 C32 1.37(2) . ?
C32 C33 1.389(11) . ?
C34 C35 1.508(7) . ?
C34 C36 1.528(7) . ?
C36 C37 1.502(7) . ?
C37 C38 1.372(10) . ?
C37 C42 1.396(10) . ?
C38 C39 1.383(9) . ?
C39 C40 1.373(11) . ?
C40 C41 1.371(11) . ?
C41 C42 1.375(9) . ?
C43 C44 1.527(6) . ?
C43 C45 1.543(7) . ?
C45 C46 1.493(7) . ?
C46 C51 1.385(8) . ?
C46 C47 1.387(8) . ?
C47 C48 1.397(10) . ?
C48 C49 1.365(10) . ?
C49 C50 1.381(10) . ?
C50 C51 1.382(9) . ?
C52 C53 1.516(8) . ?
C52 C54 1.534(8) . ?
C54 C56 1.502(9) . ?
C56 C57 1.366(10) . ?
C56 C70 1.366(9) . ?
C57 C58 1.392(14) . ?
C58 C59 1.351(12) . ?
C59 C60 1.371(10) . ?
C60 C70 1.367(10) . ?

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
C2 N1 C3 122.5(4) . . ?
C6 N2 C7 118.7(4) . . ?
C8 N3 C16 120.2(4) . . ?
C17 N4 C25 119.2(4) . . ?
C26 N5 C34 119.3(4) . . ?
C35 N6 C43 120.4(4) . . ?
C44 N7 C52 122.5(4) . . ?
O1 C2 N1 122.0(4) . . ?
O1 C2 C1 121.2(5) . . ?
N1 C2 C1 116.8(5) . . ?
N1 C3 C5 110.0(4) . . ?
N1 C3 C6 110.2(4) . . ?
C5 C3 C6 111.0(4) . . ?
N1 C3 C4 108.4(4) . . ?
C5 C3 C4 109.1(4) . . ?
C6 C3 C4 108.1(4) . . ?
O2 C6 N2 121.1(4) . . ?
O2 C6 C3 121.8(4) . . ?
N2 C6 C3 117.0(4) . . ?
N2 C7 C8 113.6(4) . . ?
N2 C7 C9 111.2(4) . . ?
C8 C7 C9 110.7(4) . . ?
O3 C8 N3 122.4(4) . . ?
O3 C8 C7 119.5(4) . . ?
N3 C8 C7 118.1(4) . . ?
C7 C9 C10 113.6(5) . . ?
C15 C10 C11 119.2(8) . . ?
C15 C10 C9 116.3(9) . . ?
C11 C10 C9 124.4(6) . . ?
C12 C11 C10 123.5(10) . . ?
C13 C12 C11 117.5(11) . . ?
C12 C13 C14 122.4(9) . . ?
C13 C14 C15 119.1(8) . . ?
C10 C15 C14 117.3(12) . . ?
N3 C16 C17 111.1(4) . . ?
N3 C16 C18 111.1(4) . . ?
C17 C16 C18 110.3(4) . . ?
O4 C17 N4 121.4(4) . . ?
O4 C17 C16 121.5(4) . . ?
N4 C17 C16 117.1(4) . . ?
C19 C18 C16 111.2(4) . . ?
C21 C19 C24 118.7(5) . . ?
C21 C19 C18 122.2(4) . . ?
C24 C19 C18 119.1(5) . . ?
C22 C20 C21 120.1(5) . . ?
C19 C21 C20 120.3(5) . . ?
C23 C22 C20 120.1(5) . . ?
C22 C23 C24 119.9(5) . . ?
C23 C24 C19 120.8(5) . . ?
N4 C25 C26 111.1(4) . . ?
N4 C25 C27 110.8(4) . . ?
C26 C25 C27 111.7(4) . . ?
O5 C26 N5 121.9(5) . . ?
O5 C26 C25 120.9(4) . . ?
N5 C26 C25 117.2(4) . . ?
C28 C27 C25 111.9(4) . . ?
C33 C28 C29 120.0(8) . . ?
C33 C28 C27 121.6(6) . . ?
C29 C28 C27 118.4(8) . . ?
C28 C29 C30 119.3(11) . . ?
C31 C30 C29 118.3(10) . . ?
C30 C31 C32 122.5(11) . . ?
C31 C32 C33 119.4(14) . . ?
C28 C33 C32 120.5(11) . . ?
N5 C34 C35 112.2(4) . . ?
N5 C34 C36 110.1(4) . . ?
C35 C34 C36 110.6(4) . . ?
O6 C35 N6 122.0(4) . . ?
O6 C35 C34 120.0(4) . . ?
N6 C35 C34 117.9(4) . . ?
C37 C36 C34 111.9(5) . . ?
C38 C37 C42 118.2(5) . . ?
C38 C37 C36 121.4(6) . . ?
C42 C37 C36 120.3(6) . . ?
C37 C38 C39 120.9(7) . . ?
C40 C39 C38 120.6(8) . . ?
C41 C40 C39 118.9(6) . . ?
C40 C41 C42 120.9(8) . . ?
C41 C42 C37 120.4(7) . . ?
N6 C43 C44 113.8(4) . . ?
N6 C43 C45 111.2(4) . . ?
C44 C43 C45 109.2(4) . . ?
O7 C44 N7 123.9(4) . . ?
O7 C44 C43 120.3(4) . . ?
N7 C44 C43 115.8(4) . . ?
C46 C45 C43 112.6(4) . . ?
C51 C46 C47 118.1(5) . . ?
C51 C46 C45 119.9(5) . . ?
C47 C46 C45 122.0(5) . . ?
C46 C47 C48 120.3(6) . . ?
C49 C48 C47 121.1(7) . . ?
C48 C49 C50 118.7(6) . . ?
C49 C50 C51 120.7(6) . . ?
C50 C51 C46 121.1(6) . . ?
N7 C52 C53 114.7(4) . . ?
N7 C52 C54 110.8(4) . . ?
C53 C52 C54 108.8(4) . . ?
O9 C53 N8 121.9(5) . . ?
O9 C53 C52 118.8(5) . . ?
N8 C53 C52 119.3(4) . . ?
C56 C54 C52 115.4(5) . . ?
C57 C56 C70 116.0(7) . . ?
C57 C56 C54 123.1(7) . . ?
C70 C56 C54 120.9(6) . . ?
C56 C57 C58 121.8(8) . . ?
C59 C58 C57 121.0(8) . . ?
C58 C59 C60 117.4(8) . . ?
C70 C60 C59 121.0(8) . . ?
C56 C70 C60 122.5(7) . . ?

_refine_diff_density_max         0.727
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.055


