# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_og8-sq
_database_code_depnum_ccdc_archive 'CCDC 1892379'
loop_
_audit_author_name
_audit_author_address
'Linda J. W. Shimon'
;Weizmann Institute of Science
Israel
;
_audit_update_record             
;
2019-07-02 deposited with the CCDC.	2019-08-19 downloaded from the CCDC.
;
# Crystallography Linda JW Shimon
# Ori Gidron HU


_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C116 H162 N4 O16, 3(C3 H6 O)'
_chemical_formula_sum            'C125 H180 N4 O19'
_chemical_formula_weight         2042.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0048 0.0021 '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'
O O 0.0151 0.0080 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0087 0.0042 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   4.8300(10)
_cell_length_b                   22.780(5)
_cell_length_c                   28.510(6)
_cell_angle_alpha                79.22(3)
_cell_angle_beta                 88.33(3)
_cell_angle_gamma                86.44(3)
_cell_volume                     3075.1(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    35765
_cell_measurement_theta_min      1.06
_cell_measurement_theta_max      30.20

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.103
_exptl_crystal_F_000             1110
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.016
_exptl_crystal_size_min          0.002
_exptl_absorpt_coefficient_mu    0.096
_shelx_estimated_absorpt_T_min   0.981
_shelx_estimated_absorpt_T_max   1.000
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.800
_diffrn_radiation_type           synchrotron
_diffrn_source                   'ESRF ID23-1'
_diffrn_measurement_device_type  'single axis goniostat'
_diffrn_measurement_method       'phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47875
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.026
_diffrn_reflns_theta_max         30.202
_diffrn_reflns_theta_full        28.685
_diffrn_measured_fraction_theta_max 0.669
_diffrn_measured_fraction_theta_full 0.741
_diffrn_reflns_Laue_measured_fraction_max 0.669
_diffrn_reflns_Laue_measured_fraction_full 0.741
_diffrn_reflns_point_group_measured_fraction_max 0.669
_diffrn_reflns_point_group_measured_fraction_full 0.741
_reflns_number_total             8537
_reflns_number_gt                5500
_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       MXCube
_computing_cell_refinement       'EDNA Autoprocess'
_computing_data_reduction        'EDNA Autoprocess'
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8537
_refine_ls_number_parameters     683
_refine_ls_number_restraints     82
_refine_ls_R_factor_all          0.1301
_refine_ls_R_factor_gt           0.0970
_refine_ls_wR_factor_ref         0.3072
_refine_ls_wR_factor_gt          0.2789
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_restrained_S_all      1.607
_refine_ls_shift/su_max          0.020
_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 0.1264(6) 0.20439(12) 0.58062(10) 0.0619(7) Uani 1 1 d . . . . .
O2 O -0.2027(6) 0.29331(12) 0.43658(10) 0.0617(7) Uani 1 1 d . . . . .
O3 O 0.4495(5) 0.41914(11) 0.45674(9) 0.0541(7) Uani 1 1 d . . . . .
O4 O 0.6282(5) 0.36843(11) 0.55020(9) 0.0517(7) Uani 1 1 d . . . . .
O5 O 0.2331(6) 0.56910(14) 0.24268(10) 0.0671(8) Uani 1 1 d . . . . .
O6 O 0.8308(7) 0.71472(14) 0.24002(11) 0.0728(9) Uani 1 1 d . . . . .
O7 O 0.6032(5) 0.51545(11) 0.38893(9) 0.0534(7) Uani 1 1 d . . . . .
O8 O 0.9818(5) 0.60533(11) 0.38689(9) 0.0535(7) Uani 1 1 d . . . . .
N1 N -0.0094(7) 0.25267(14) 0.50772(12) 0.0560(8) Uani 1 1 d . . . . .
N2 N 0.5411(7) 0.63894(15) 0.24667(11) 0.0587(9) Uani 1 1 d . . . . .
C1 C 0.4280(7) 0.34377(16) 0.52785(14) 0.0489(9) Uani 1 1 d . . . . .
C2 C 0.6704(9) 0.33090(17) 0.59359(14) 0.0547(10) Uani 1 1 d . . . . .
C3 C 0.5034(8) 0.28428(17) 0.59832(14) 0.0542(9) Uani 1 1 d . . . . .
H3 H 0.493254 0.252256 0.624852 0.065 Uiso 1 1 calc R U . . .
C4 C 0.3480(8) 0.29257(16) 0.55627(14) 0.0517(9) Uani 1 1 d . . . . .
C5 C 0.1484(8) 0.24827(18) 0.54920(15) 0.0538(9) Uani 1 1 d . . . . .
C6 C -0.0360(8) 0.29802(17) 0.46620(14) 0.0544(10) Uani 1 1 d . . . . .
C7 C 0.1389(8) 0.34994(17) 0.45617(14) 0.0531(9) Uani 1 1 d . . . . .
C8 C 0.1274(8) 0.38998(17) 0.41233(14) 0.0550(10) Uani 1 1 d . . . . .
H8 H 0.007590 0.388745 0.386735 0.066 Uiso 1 1 calc R U . . .
C9 C 0.3195(9) 0.43086(17) 0.41329(14) 0.0552(10) Uani 1 1 d . . . . .
C10 C 0.3382(8) 0.36924(17) 0.48233(14) 0.0502(9) Uani 1 1 d . . . . .
C11 C -0.1788(8) 0.20057(17) 0.50888(15) 0.0576(10) Uani 1 1 d . . . . .
H11A H -0.328240 0.211433 0.485247 0.069 Uiso 1 1 calc R U . . .
H11B H -0.266857 0.189980 0.540895 0.069 Uiso 1 1 calc R U . . .
C12 C -0.0046(8) 0.14611(17) 0.49773(15) 0.0561(10) Uani 1 1 d . . . . .
H12 H 0.155499 0.139211 0.519934 0.067 Uiso 1 1 calc R U . . .
C13 C -0.1754(9) 0.08985(17) 0.50928(15) 0.0586(10) Uani 1 1 d . . . . .
H13A H -0.347024 0.097483 0.490387 0.070 Uiso 1 1 calc R U . . .
H13B H -0.066824 0.056193 0.498757 0.070 Uiso 1 1 calc R U . . .
C14 C -0.2552(9) 0.07093(18) 0.56130(15) 0.0647(11) Uani 1 1 d . . . . .
H14A H -0.088127 0.069565 0.580870 0.078 Uiso 1 1 calc R U . . .
H14B H -0.390296 0.101426 0.570552 0.078 Uiso 1 1 calc R U . . .
C15 C -0.3798(10) 0.0109(2) 0.57232(17) 0.0724(12) Uani 1 1 d . . . . .
H15A H -0.235526 -0.020022 0.566871 0.087 Uiso 1 1 calc R U . . .
H15B H -0.530047 0.010752 0.549469 0.087 Uiso 1 1 calc R U . . .
C16 C -0.4985(12) -0.0068(2) 0.62315(19) 0.0858(15) Uani 1 1 d . . . . .
H16A H -0.653818 0.022288 0.627391 0.103 Uiso 1 1 calc R U . . .
H16B H -0.577512 -0.046430 0.625857 0.103 Uiso 1 1 calc R U . . .
C18 C -0.3046(12) -0.0102(3) 0.66327(19) 0.0897(15) Uani 1 1 d . . . . .
H18A H -0.143618 -0.037415 0.657934 0.108 Uiso 1 1 calc R U . . .
H18B H -0.234484 0.030040 0.661697 0.108 Uiso 1 1 calc R U . . .
C19 C -0.4131(15) -0.0305(3) 0.7118(2) 0.1072(19) Uani 1 1 d . . . . .
H19A H -0.468545 -0.071999 0.713614 0.129 Uiso 1 1 calc R U . . .
H19B H -0.585128 -0.005658 0.715470 0.129 Uiso 1 1 calc R U . . .
C20 C -0.243(2) -0.0304(5) 0.7537(3) 0.160(4) Uani 1 1 d . . . . .
H20A H -0.073687 -0.056416 0.750938 0.192 Uiso 1 1 calc R U . . .
H20B H -0.183383 0.010760 0.751823 0.192 Uiso 1 1 calc R U . . .
C21 C -0.364(2) -0.0495(5) 0.8008(3) 0.169(4) Uani 1 1 d D U . . .
H21A H -0.536037 -0.023959 0.802846 0.203 Uiso 1 1 calc R U . . .
H21B H -0.421348 -0.090775 0.802400 0.203 Uiso 1 1 calc R U . . .
C22 C -0.209(4) -0.0494(10) 0.8434(4) 0.348(10) Uani 1 1 d D U . . .
H22A H -0.160330 -0.007496 0.842063 0.417 Uiso 1 1 calc R U . . .
H22B H -0.032144 -0.072727 0.839882 0.417 Uiso 1 1 calc R U . . .
C23 C -0.315842 -0.071578 0.894230 0.564 Uiso 1 1 d D U . . .
H23A H -0.488533 -0.048352 0.899063 0.847 Uiso 1 1 d . U . . .
H23B H -0.178987 -0.065784 0.917420 0.847 Uiso 1 1 d . U . . .
H23C H -0.352360 -0.114120 0.898649 0.847 Uiso 1 1 d . U . . .
C24 C 0.1170(8) 0.15701(18) 0.44682(15) 0.0576(10) Uani 1 1 d . . . . .
H24A H 0.211779 0.195051 0.441841 0.069 Uiso 1 1 calc R U . . .
H24B H 0.260859 0.124669 0.444662 0.069 Uiso 1 1 calc R U . . .
C25 C -0.0796(9) 0.16018(19) 0.40616(15) 0.0633(11) Uani 1 1 d . . . . .
H25A H -0.241481 0.187589 0.410562 0.076 Uiso 1 1 calc R U . . .
H25B H -0.147950 0.119968 0.406718 0.076 Uiso 1 1 calc R U . . .
C26 C 0.0583(9) 0.1821(2) 0.35791(16) 0.0679(11) Uani 1 1 d . . . . .
H26A H 0.115480 0.223262 0.356964 0.081 Uiso 1 1 calc R U . . .
H26B H 0.228504 0.156352 0.354964 0.081 Uiso 1 1 calc R U . . .
C27 C -0.1230(10) 0.1822(2) 0.31517(16) 0.0702(12) Uani 1 1 d . . . . .
H27A H -0.169508 0.140580 0.314663 0.084 Uiso 1 1 calc R U . . .
H27B H -0.298619 0.205760 0.318970 0.084 Uiso 1 1 calc R U . . .
C28 C 0.0127(12) 0.2078(3) 0.26816(18) 0.0930(16) Uani 1 1 d . U . . .
H28A H 0.187804 0.184071 0.264311 0.112 Uiso 1 1 calc R U . . .
H28B H 0.060314 0.249307 0.268780 0.112 Uiso 1 1 calc R U . . .
C29 C -0.1686(14) 0.2084(4) 0.2253(2) 0.117(2) Uani 1 1 d D U . . .
H29A H -0.328278 0.237853 0.224975 0.141 Uiso 1 1 calc R U . A 3
H29B H -0.239414 0.168341 0.226030 0.141 Uiso 1 1 calc R U . A 3
C30 C 0.043(5) 0.2280(16) 0.1761(6) 0.147(7) Uani 0.5 1 d . U P B 3
H30A H 0.228184 0.206817 0.180709 0.176 Uiso 0.5 1 calc R U P B 3
H30B H -0.039830 0.219143 0.147051 0.176 Uiso 0.5 1 calc R U P B 3
C31 C 0.060467 0.291418 0.173157 0.200 Uani 0.5 1 d . U P B 3
H31A H -0.120135 0.309000 0.181642 0.300 Uiso 0.5 1 calc R U P B 3
H31B H 0.112963 0.309830 0.140501 0.300 Uiso 0.5 1 calc R U P B 3
H31C H 0.200487 0.298618 0.195305 0.300 Uiso 0.5 1 calc R U P B 3
C80 C -0.076(4) 0.2351(14) 0.1761(4) 0.147(7) Uani 0.5 1 d D . P B 4
H80A H 0.129819 0.231971 0.175872 0.176 Uiso 0.5 1 calc R U P B 4
H80B H -0.131777 0.278296 0.171225 0.176 Uiso 0.5 1 calc R U P B 4
C32 C -0.163(6) 0.2132(12) 0.1325(8) 0.220 Uiso 0.5 1 d D U P B 4
H32A H -0.238195 0.173679 0.142152 0.220 Uiso 0.5 1 calc R U P B 4
H32B H -0.002538 0.210407 0.111118 0.220 Uiso 0.5 1 calc R U P B 4
H32C H -0.306060 0.241334 0.115971 0.220 Uiso 0.5 1 calc R U P B 4
C33 C 0.8209(8) 0.60378(16) 0.34877(13) 0.0514(9) Uani 1 1 d . . . . .
C34 C 1.1344(8) 0.65501(17) 0.37383(14) 0.0533(9) Uani 1 1 d . . . . .
C35 C 1.0704(8) 0.68374(17) 0.32923(14) 0.0548(9) Uani 1 1 d . . . . .
H35 H 1.146549 0.719271 0.312372 0.066 Uiso 1 1 calc R U . . .
C36 C 0.8684(8) 0.65076(17) 0.31252(14) 0.0533(9) Uani 1 1 d . . . . .
C37 C 0.7453(9) 0.66944(19) 0.26505(15) 0.0598(10) Uani 1 1 d . . . . .
C38 C 0.4086(9) 0.58691(19) 0.26602(14) 0.0582(10) Uani 1 1 d . . . . .
C39 C 0.4579(8) 0.55213(17) 0.31391(14) 0.0519(9) Uani 1 1 d . . . . .
C40 C 0.3091(9) 0.50106(17) 0.33320(14) 0.0574(10) Uani 1 1 d . . . . .
H40 H 0.171088 0.484387 0.317453 0.069 Uiso 1 1 calc R U . . .
C41 C 0.3994(8) 0.48043(17) 0.37806(14) 0.0535(9) Uani 1 1 d . . . . .
C42 C 0.6373(8) 0.55879(17) 0.34977(13) 0.0507(9) Uani 1 1 d . . . . .
C43 C 0.4458(10) 0.6699(2) 0.19854(16) 0.0701(12) Uani 1 1 d . . . . .
H43A H 0.422841 0.713371 0.198426 0.084 Uiso 1 1 calc R U . . .
H43B H 0.261305 0.655958 0.193065 0.084 Uiso 1 1 calc R U . . .
C44 C 0.6385(10) 0.6599(2) 0.15741(15) 0.0697(12) Uani 1 1 d . . . . .
H44 H 0.822373 0.674919 0.163212 0.084 Uiso 1 1 calc R U . . .
C45 C 0.6850(9) 0.5932(2) 0.15535(15) 0.0695(12) Uani 1 1 d . . . . .
H45A H 0.502753 0.577041 0.151823 0.083 Uiso 1 1 calc R U . . .
H45B H 0.761569 0.572142 0.186202 0.083 Uiso 1 1 calc R U . . .
C46 C 0.8795(10) 0.5788(2) 0.11499(17) 0.0772(13) Uani 1 1 d . . . . .
H46A H 0.782523 0.590807 0.084264 0.093 Uiso 1 1 calc R U . . .
H46B H 1.044215 0.602908 0.113433 0.093 Uiso 1 1 calc R U . . .
C47 C 0.9748(11) 0.5138(2) 0.12085(16) 0.0794(14) Uani 1 1 d . . . . .
H47A H 0.810147 0.489691 0.122196 0.095 Uiso 1 1 calc R U . . .
H47B H 1.070727 0.501704 0.151671 0.095 Uiso 1 1 calc R U . . .
C48 C 1.1715(11) 0.4994(2) 0.08049(16) 0.0796(14) Uani 1 1 d . . . . .
H48A H 1.074102 0.510844 0.049763 0.096 Uiso 1 1 calc R U . . .
H48B H 1.334161 0.524142 0.078751 0.096 Uiso 1 1 calc R U . . .
C49 C 1.2703(11) 0.4358(3) 0.08641(18) 0.0841(15) Uani 1 1 d . . . . .
H49A H 1.107722 0.411043 0.088273 0.101 Uiso 1 1 calc R U . . .
H49B H 1.368597 0.424407 0.117051 0.101 Uiso 1 1 calc R U . . .
C50 C 1.4689(11) 0.4214(3) 0.04524(17) 0.0840(14) Uani 1 1 d . . . . .
H50A H 1.369791 0.432342 0.014646 0.101 Uiso 1 1 calc R U . . .
H50B H 1.630308 0.446554 0.043103 0.101 Uiso 1 1 calc R U . . .
C51 C 1.5719(13) 0.3571(3) 0.0515(2) 0.0946(16) Uani 1 1 d . . . . .
H51A H 1.410529 0.331840 0.054337 0.114 Uiso 1 1 calc R U . . .
H51B H 1.674808 0.346362 0.081736 0.114 Uiso 1 1 calc R U . . .
C52 C 1.7595(15) 0.3432(3) 0.0109(3) 0.119(2) Uani 1 1 d . U . . .
H52A H 1.929642 0.365791 0.008378 0.143 Uiso 1 1 calc R U . . .
H52B H 1.662299 0.353002 -0.019946 0.143 Uiso 1 1 calc R U . . .
C53 C 1.828(3) 0.2756(6) 0.0249(6) 0.268(7) Uani 1 1 d . U . . .
H53A H 1.978186 0.269128 0.001683 0.321 Uiso 1 1 calc R U . C 3
H53B H 1.924299 0.272885 0.055567 0.321 Uiso 1 1 calc R U . C 3
C54 C 1.693475 0.218448 0.032382 0.336 Uiso 0.5 1 d . U P D 3
H54A H 1.829689 0.184370 0.034526 0.504 Uiso 0.5 1 d . U P E 3
H54B H 1.569467 0.218640 0.005746 0.504 Uiso 0.5 1 d . U P F 3
H54C H 1.584625 0.215018 0.062221 0.504 Uiso 0.5 1 d . U P G 3
C84 C 2.022356 0.262979 -0.020616 0.532 Uiso 0.5 1 d . U P D 4
H84A H 2.079153 0.220239 -0.015424 0.798 Uiso 0.5 1 d . U P H 4
H84B H 2.187383 0.286421 -0.023288 0.798 Uiso 0.5 1 d . U P I 4
H84C H 1.916808 0.273888 -0.050123 0.798 Uiso 0.5 1 d . U P J 4
C55 C 0.5287(13) 0.6975(3) 0.11059(18) 0.0919(16) Uani 1 1 d . . . . .
H55A H 0.339041 0.685911 0.105604 0.110 Uiso 1 1 calc R U . . .
H55B H 0.647773 0.688140 0.083777 0.110 Uiso 1 1 calc R U . . .
C56 C 0.521(3) 0.7657(4) 0.1096(3) 0.181(5) Uani 1 1 d D . . . .
H56A H 0.446865 0.784263 0.077911 0.217 Uiso 1 1 calc R U . K 1
H56B H 0.374038 0.773131 0.133141 0.217 Uiso 1 1 calc R U . K 1
C57 C 0.722(4) 0.7986(6) 0.1165(7) 0.188(10) Uani 0.5 1 d D U P L 1
H57A H 0.883033 0.790947 0.095721 0.225 Uiso 0.5 1 calc R U P L 1
H57B H 0.781629 0.787592 0.150132 0.225 Uiso 0.5 1 calc R U P L 1
C58 C 0.630(7) 0.8644(7) 0.1056(13) 0.32(2) Uani 0.5 1 d D U P L 1
H58A H 0.528569 0.874385 0.075225 0.388 Uiso 0.5 1 calc R U P L 1
H58B H 0.509376 0.875549 0.131570 0.388 Uiso 0.5 1 calc R U P L 1
C59 C 0.895(7) 0.896(2) 0.1018(12) 0.34(2) Uiso 0.5 1 d D . P L 1
H59A H 1.044025 0.867744 0.117588 0.402 Uiso 0.5 1 calc R U P L 1
H59B H 0.872366 0.929751 0.119063 0.402 Uiso 0.5 1 calc R U P L 1
C60 C 0.983(11) 0.919(3) 0.0509(15) 0.44(3) Uiso 0.5 1 d D . P L 1
H60A H 0.890214 0.970876 0.054904 0.666 Uiso 0.5 1 d . U P M 1
H60C H 1.180981 0.932744 0.058424 0.666 Uiso 0.5 1 d . U P N 1
C70 C 0.520(10) 0.8102(12) 0.0635(7) 0.387(14) Uani 0.5 1 d D U P L 2
H70A H 0.325913 0.820559 0.053410 0.464 Uiso 0.5 1 calc R U P L 2
H70B H 0.617325 0.791383 0.038486 0.464 Uiso 0.5 1 calc R U P L 2
C71 C 0.657(9) 0.8666(14) 0.0671(8) 0.388(12) Uani 0.5 1 d D U P L 2
H71A H 0.579383 0.881662 0.095408 0.466 Uiso 0.5 1 calc R U P L 2
H71B H 0.857759 0.856731 0.072457 0.466 Uiso 0.5 1 calc R U P L 2
C72 C 0.625(7) 0.9155(11) 0.0244(10) 0.394(9) Uani 0.5 1 d D U P L 2
H72A H 0.616955 0.954267 0.035474 0.472 Uiso 0.5 1 calc R U P L 2
H72B H 0.443827 0.912191 0.009968 0.472 Uiso 0.5 1 calc R U P L 2
C73 C 0.844566 0.917253 -0.013988 0.379 Uani 0.5 1 d D U P L 2
H73B H 0.933381 0.955490 -0.018553 0.568 Uiso 0.5 1 d . U P O 2
H73C H 0.745165 0.914605 -0.042932 0.568 Uiso 0.5 1 d . U P P 2
O100 O -0.1270(7) 0.41116(15) 0.29986(12) 0.0816(10) Uani 1 1 d . . . . .
C101 C -0.3269(9) 0.3925(2) 0.28437(16) 0.0660(11) Uani 1 1 d . . . . .
C102 C -0.4442(12) 0.4225(2) 0.23703(17) 0.0846(14) Uani 1 1 d . . . . .
H10A H -0.624851 0.442596 0.242164 0.127 Uiso 1 1 calc R U . . .
H10B H -0.467028 0.392376 0.217200 0.127 Uiso 1 1 calc R U . . .
H10C H -0.317229 0.452038 0.220859 0.127 Uiso 1 1 calc R U . . .
C103 C -0.4700(11) 0.3410(2) 0.31148(19) 0.0803(14) Uani 1 1 d . . . . .
H10D H -0.381066 0.327432 0.342395 0.120 Uiso 1 1 calc R U . . .
H10E H -0.458758 0.308310 0.293389 0.120 Uiso 1 1 calc R U . . .
H10F H -0.665150 0.353060 0.316654 0.120 Uiso 1 1 calc R U . . .
O200 O 0.449(2) 0.8029(5) 0.2934(3) 0.125(3) Uani 0.5 1 d . . P . .
C201 C 0.611(3) 0.8384(6) 0.2756(5) 0.111(4) Uani 0.5 1 d . . P . .
C202 C 0.810(5) 0.8604(7) 0.3041(5) 0.162(5) Uani 0.5 1 d . . P . .
H20C H 0.817626 0.835078 0.335897 0.243 Uiso 0.5 1 calc R U P . .
H20D H 0.754192 0.901651 0.307033 0.243 Uiso 0.5 1 calc R U P . .
H20E H 0.994001 0.859348 0.288618 0.243 Uiso 0.5 1 calc R U P . .
C203 C 0.631(5) 0.8556(6) 0.2243(5) 0.162(5) Uani 0.5 1 d . . P . .
H20F H 0.826091 0.858611 0.214382 0.243 Uiso 0.5 1 calc R U P . .
H20G H 0.530475 0.894494 0.214246 0.243 Uiso 0.5 1 calc R U P . .
H20H H 0.548679 0.825463 0.209482 0.243 Uiso 0.5 1 calc R U P . .


_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 C5 1.219(5) . ?
O2 C6 1.207(5) . ?
O3 C10 1.363(5) . ?
O3 C9 1.379(5) . ?
O4 C1 1.376(4) . ?
O4 C2 1.379(5) . ?
O5 C38 1.226(5) . ?
O6 C37 1.226(5) . ?
O7 C42 1.359(5) . ?
O7 C41 1.382(4) . ?
O8 C33 1.361(4) . ?
O8 C34 1.376(5) . ?
N1 C5 1.410(5) . ?
N1 C6 1.421(5) . ?
N1 C11 1.478(5) . ?
N2 C38 1.396(5) . ?
N2 C37 1.408(5) . ?
N2 C43 1.492(5) . ?
C1 C4 1.360(5) . ?
C1 C10 1.389(5) . ?
C2 C3 1.357(6) . ?
C2 C34 1.434(6) 2_766 ?
C3 C4 1.409(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.482(6) . ?
C6 C7 1.476(6) . ?
C7 C10 1.376(5) . ?
C7 C8 1.403(5) . ?
C8 C9 1.359(6) . ?
C8 H8 0.9500 . ?
C9 C41 1.428(6) . ?
C11 C12 1.533(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C24 1.532(6) . ?
C12 C13 1.546(5) . ?
C12 H12 1.0000 . ?
C13 C14 1.511(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.503(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.534(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C18 1.487(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C18 C19 1.467(8) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.469(10) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.450(10) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.446(13) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.529(13) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.508(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.522(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.521(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.507(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.522(7) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C80 1.490(10) . ?
C29 C30 1.72(2) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30c C31 1.44(4) . ?
C30c H30A 0.9900 . ?
C30c H30B 0.9900 . ?
C31c H31A 0.9800 . ?
C31c H31B 0.9800 . ?
C31c H31C 0.9800 . ?
C80d C32 1.501(10) . ?
C80d H80A 0.9900 . ?
C80d H80B 0.9900 . ?
C32d H32A 0.9800 . ?
C32d H32B 0.9800 . ?
C32d H32C 0.9800 . ?
C33 C36 1.367(5) . ?
C33 C42 1.392(5) . ?
C34 C35 1.352(6) . ?
C34 C2 1.434(6) 2_766 ?
C35 C36 1.413(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.472(6) . ?
C38 C39 1.463(6) . ?
C39 C42 1.394(5) . ?
C39 C40 1.419(6) . ?
C40 C41 1.353(5) . ?
C40 H40 0.9500 . ?
C43 C44 1.517(7) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.534(7) . ?
C44 C55 1.534(6) . ?
C44 H44 1.0000 . ?
C45 C46 1.535(6) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.503(7) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.541(7) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.476(7) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.564(7) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.496(8) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.518(9) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.535(15) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.470(16) . ?
C53 C84 1.638(15) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54c H54A 0.9800 . ?
C54c H54B 0.9800 . ?
C54c H54C 0.9800 . ?
C84d H84A 0.9800 . ?
C84d H84B 0.9800 . ?
C84d H84C 0.9800 . ?
C55 C56 1.547(10) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.307(16) . ?
C56 C70 1.503(10) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57a C58 1.515(10) . ?
C57a H57A 0.9900 . ?
C57a H57B 0.9900 . ?
C58a C59 1.496(10) . ?
C58a H58A 0.9900 . ?
C58a H58B 0.9900 . ?
C59a C60 1.506(10) . ?
C59a H59A 0.9900 . ?
C59a H59B 0.9900 . ?
C60a H60A 1.2620 . ?
C60a H60C 1.0637 . ?
C70b C71 1.505(10) . ?
C70b H70A 0.9900 . ?
C70b H70B 0.9900 . ?
C71b C72 1.493(10) . ?
C71b H71A 0.9900 . ?
C71b H71B 0.9900 . ?
C72b C73 1.499(10) . ?
C72b H72A 0.9900 . ?
C72b H72B 0.9900 . ?
C73b H73B 0.9800 . ?
C73b H73C 0.9800 . ?
O100 C101 1.206(5) . ?
C101 C103 1.478(7) . ?
C101 C102 1.503(7) . ?
C102 H10A 0.9800 . ?
C102 H10B 0.9800 . ?
C102 H10C 0.9800 . ?
C103 H10D 0.9800 . ?
C103 H10E 0.9800 . ?
C103 H10F 0.9800 . ?
O200 C201 1.194(15) . ?
C201 C203 1.443(19) . ?
C201 C202 1.45(2) . ?
C202 H20C 0.9800 . ?
C202 H20D 0.9800 . ?
C202 H20E 0.9800 . ?
C203 H20F 0.9800 . ?
C203 H20G 0.9800 . ?
C203 H20H 0.9800 . ?

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
C10 O3 C9 106.3(3) . . ?
C1 O4 C2 106.1(3) . . ?
C42 O7 C41 106.5(3) . . ?
C33 O8 C34 105.7(3) . . ?
C5 N1 C6 131.6(3) . . ?
C5 N1 C11 112.8(3) . . ?
C6 N1 C11 115.5(3) . . ?
C38 N2 C37 131.6(3) . . ?
C38 N2 C43 115.5(3) . . ?
C37 N2 C43 112.9(3) . . ?
C4 C1 O4 109.8(3) . . ?
C4 C1 C10 128.2(4) . . ?
O4 C1 C10 122.0(3) . . ?
C3 C2 O4 110.1(3) . . ?
C3 C2 C34 129.9(4) . 2_766 ?
O4 C2 C34 119.9(3) . 2_766 ?
C2 C3 C4 106.7(4) . . ?
C2 C3 H3 126.6 . . ?
C4 C3 H3 126.6 . . ?
C1 C4 C3 107.2(3) . . ?
C1 C4 C5 132.1(4) . . ?
C3 C4 C5 120.7(4) . . ?
O1 C5 N1 118.1(4) . . ?
O1 C5 C4 117.7(4) . . ?
N1 C5 C4 124.1(4) . . ?
O2 C6 N1 119.0(4) . . ?
O2 C6 C7 117.6(4) . . ?
N1 C6 C7 123.3(3) . . ?
C10 C7 C8 106.4(3) . . ?
C10 C7 C6 132.3(4) . . ?
C8 C7 C6 121.4(3) . . ?
C9 C8 C7 107.3(3) . . ?
C9 C8 H8 126.4 . . ?
C7 C8 H8 126.4 . . ?
C8 C9 O3 109.9(3) . . ?
C8 C9 C41 131.0(4) . . ?
O3 C9 C41 119.1(4) . . ?
O3 C10 C7 110.1(3) . . ?
O3 C10 C1 121.8(3) . . ?
C7 C10 C1 128.1(4) . . ?
N1 C11 C12 111.9(3) . . ?
N1 C11 H11A 109.2 . . ?
C12 C11 H11A 109.2 . . ?
N1 C11 H11B 109.2 . . ?
C12 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
C24 C12 C11 112.4(3) . . ?
C24 C12 C13 113.3(3) . . ?
C11 C12 C13 109.8(3) . . ?
C24 C12 H12 107.0 . . ?
C11 C12 H12 107.0 . . ?
C13 C12 H12 107.0 . . ?
C14 C13 C12 115.1(3) . . ?
C14 C13 H13A 108.5 . . ?
C12 C13 H13A 108.5 . . ?
C14 C13 H13B 108.5 . . ?
C12 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
C15 C14 C13 113.4(3) . . ?
C15 C14 H14A 108.9 . . ?
C13 C14 H14A 108.9 . . ?
C15 C14 H14B 108.9 . . ?
C13 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
C14 C15 C16 115.5(4) . . ?
C14 C15 H15A 108.4 . . ?
C16 C15 H15A 108.4 . . ?
C14 C15 H15B 108.4 . . ?
C16 C15 H15B 108.4 . . ?
H15A C15 H15B 107.5 . . ?
C18 C16 C15 117.2(5) . . ?
C18 C16 H16A 108.0 . . ?
C15 C16 H16A 108.0 . . ?
C18 C16 H16B 108.0 . . ?
C15 C16 H16B 108.0 . . ?
H16A C16 H16B 107.2 . . ?
C19 C18 C16 117.4(5) . . ?
C19 C18 H18A 107.9 . . ?
C16 C18 H18A 107.9 . . ?
C19 C18 H18B 108.0 . . ?
C16 C18 H18B 108.0 . . ?
H18A C18 H18B 107.2 . . ?
C18 C19 C20 121.0(6) . . ?
C18 C19 H19A 107.1 . . ?
C20 C19 H19A 107.1 . . ?
C18 C19 H19B 107.1 . . ?
C20 C19 H19B 107.1 . . ?
H19A C19 H19B 106.8 . . ?
C21 C20 C19 118.5(8) . . ?
C21 C20 H20A 107.7 . . ?
C19 C20 H20A 107.7 . . ?
C21 C20 H20B 107.7 . . ?
C19 C20 H20B 107.7 . . ?
H20A C20 H20B 107.1 . . ?
C22 C21 C20 121.1(10) . . ?
C22 C21 H21A 107.1 . . ?
C20 C21 H21A 107.1 . . ?
C22 C21 H21B 107.1 . . ?
C20 C21 H21B 107.1 . . ?
H21A C21 H21B 106.8 . . ?
C21 C22 C23 124.3(13) . . ?
C21 C22 H22A 106.2 . . ?
C23 C22 H22A 106.2 . . ?
C21 C22 H22B 106.2 . . ?
C23 C22 H22B 106.2 . . ?
H22A C22 H22B 106.4 . . ?
C22 C23 H23A 108.1 . . ?
C22 C23 H23B 110.2 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 110.2 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C12 117.8(3) . . ?
C25 C24 H24A 107.9 . . ?
C12 C24 H24A 107.9 . . ?
C25 C24 H24B 107.9 . . ?
C12 C24 H24B 107.9 . . ?
H24A C24 H24B 107.2 . . ?
C24 C25 C26 112.0(4) . . ?
C24 C25 H25A 109.2 . . ?
C26 C25 H25A 109.2 . . ?
C24 C25 H25B 109.2 . . ?
C26 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
C27 C26 C25 114.6(4) . . ?
C27 C26 H26A 108.6 . . ?
C25 C26 H26A 108.6 . . ?
C27 C26 H26B 108.6 . . ?
C25 C26 H26B 108.6 . . ?
H26A C26 H26B 107.6 . . ?
C28 C27 C26 113.3(4) . . ?
C28 C27 H27A 108.9 . . ?
C26 C27 H27A 108.9 . . ?
C28 C27 H27B 108.9 . . ?
C26 C27 H27B 108.9 . . ?
H27A C27 H27B 107.7 . . ?
C27 C28 C29 113.5(5) . . ?
C27 C28 H28A 108.9 . . ?
C29 C28 H28A 108.9 . . ?
C27 C28 H28B 108.9 . . ?
C29 C28 H28B 108.9 . . ?
H28A C28 H28B 107.7 . . ?
C80d C29 C28 121.2(8) . . ?
C28 C29 C30 105.4(8) . . ?
C28 C29 H29A 110.7 . . ?
C30c C29 H29A 110.7 . . ?
C28 C29 H29B 110.7 . . ?
C30c C29 H29B 110.7 . . ?
H29Ac C29 H29B 108.8 . . ?
C31c C30c C29 103.0(19) . . ?
C31c C30c H30A 111.2 . . ?
C29 C30c H30A 111.2 . . ?
C31c C30c H30B 111.2 . . ?
C29 C30c H30B 111.2 . . ?
H30Ac C30c H30B 109.1 . . ?
C30c C31c H31A 109.5 . . ?
C30c C31c H31B 109.5 . . ?
H31Ac C31c H31B 109.5 . . ?
C30c C31c H31C 109.5 . . ?
H31Ac C31c H31C 109.5 . . ?
H31Bc C31c H31C 109.5 . . ?
C29 C80d C32 122.7(19) . . ?
C29 C80d H80A 106.7 . . ?
C32d C80d H80A 106.6 . . ?
C29 C80d H80B 106.7 . . ?
C32d C80d H80B 106.7 . . ?
H80Ad C80d H80B 106.6 . . ?
C80d C32d H32A 109.5 . . ?
C80d C32d H32B 109.5 . . ?
H32Ad C32d H32B 109.5 . . ?
C80d C32d H32C 109.5 . . ?
H32Ad C32d H32C 109.5 . . ?
H32Bd C32d H32C 109.5 . . ?
O8 C33 C36 110.8(3) . . ?
O8 C33 C42 121.2(3) . . ?
C36 C33 C42 128.0(4) . . ?
C35 C34 O8 110.7(3) . . ?
C35 C34 C2 129.6(4) . 2_766 ?
O8 C34 C2 119.7(3) . 2_766 ?
C34 C35 C36 106.8(4) . . ?
C34 C35 H35 126.6 . . ?
C36 C35 H35 126.6 . . ?
C33 C36 C35 106.1(3) . . ?
C33 C36 C37 131.8(4) . . ?
C35 C36 C37 122.1(4) . . ?
O6 C37 N2 118.6(4) . . ?
O6 C37 C36 116.7(4) . . ?
N2 C37 C36 124.8(4) . . ?
O5 C38 N2 119.4(4) . . ?
O5 C38 C39 116.4(4) . . ?
N2 C38 C39 124.2(4) . . ?
C42 C39 C40 105.3(3) . . ?
C42 C39 C38 132.2(4) . . ?
C40 C39 C38 122.5(4) . . ?
C41 C40 C39 107.6(4) . . ?
C41 C40 H40 126.2 . . ?
C39 C40 H40 126.2 . . ?
C40 C41 O7 110.3(3) . . ?
C40 C41 C9 131.0(4) . . ?
O7 C41 C9 118.7(3) . . ?
O7 C42 C33 122.1(3) . . ?
O7 C42 C39 110.4(3) . . ?
C33 C42 C39 127.4(4) . . ?
N2 C43 C44 114.8(4) . . ?
N2 C43 H43A 108.6 . . ?
C44 C43 H43A 108.6 . . ?
N2 C43 H43B 108.6 . . ?
C44 C43 H43B 108.6 . . ?
H43A C43 H43B 107.5 . . ?
C43 C44 C45 111.6(4) . . ?
C43 C44 C55 109.7(4) . . ?
C45 C44 C55 112.9(4) . . ?
C43 C44 H44 107.4 . . ?
C45 C44 H44 107.4 . . ?
C55 C44 H44 107.4 . . ?
C44 C45 C46 115.3(4) . . ?
C44 C45 H45A 108.4 . . ?
C46 C45 H45A 108.4 . . ?
C44 C45 H45B 108.4 . . ?
C46 C45 H45B 108.4 . . ?
H45A C45 H45B 107.5 . . ?
C47 C46 C45 113.8(4) . . ?
C47 C46 H46A 108.8 . . ?
C45 C46 H46A 108.8 . . ?
C47 C46 H46B 108.8 . . ?
C45 C46 H46B 108.8 . . ?
H46A C46 H46B 107.7 . . ?
C46 C47 C48 113.7(4) . . ?
C46 C47 H47A 108.8 . . ?
C48 C47 H47A 108.8 . . ?
C46 C47 H47B 108.8 . . ?
C48 C47 H47B 108.8 . . ?
H47A C47 H47B 107.7 . . ?
C49 C48 C47 114.1(4) . . ?
C49 C48 H48A 108.7 . . ?
C47 C48 H48A 108.7 . . ?
C49 C48 H48B 108.7 . . ?
C47 C48 H48B 108.7 . . ?
H48A C48 H48B 107.6 . . ?
C48 C49 C50 113.9(4) . . ?
C48 C49 H49A 108.8 . . ?
C50 C49 H49A 108.8 . . ?
C48 C49 H49B 108.8 . . ?
C50 C49 H49B 108.8 . . ?
H49A C49 H49B 107.7 . . ?
C51 C50 C49 113.9(5) . . ?
C51 C50 H50A 108.8 . . ?
C49 C50 H50A 108.8 . . ?
C51 C50 H50B 108.8 . . ?
C49 C50 H50B 108.8 . . ?
H50A C50 H50B 107.7 . . ?
C50 C51 C52 113.6(5) . . ?
C50 C51 H51A 108.8 . . ?
C52 C51 H51A 108.8 . . ?
C50 C51 H51B 108.8 . . ?
C52 C51 H51B 108.8 . . ?
H51A C51 H51B 107.7 . . ?
C51 C52 C53 103.4(8) . . ?
C51 C52 H52A 111.1 . . ?
C53 C52 H52A 111.1 . . ?
C51 C52 H52B 111.1 . . ?
C53 C52 H52B 111.1 . . ?
H52A C52 H52B 109.0 . . ?
C54c C53 C52 140.6(12) . . ?
C52 C53 C84 101.2(9) . . ?
C54c C53 H53A 101.9 . . ?
C52 C53 H53A 101.9 . . ?
C54c C53 H53B 101.9 . . ?
C52 C53 H53B 101.9 . . ?
H53Ac C53 H53B 104.7 . . ?
C53 C54c H54A 111.6 . . ?
C53 C54c H54B 109.0 . . ?
H54Ac C54c H54B 109.5 . . ?
C53 C54c H54C 107.8 . . ?
H54Ac C54c H54C 109.5 . . ?
H54Bc C54c H54C 109.5 . . ?
C53 C84d H84A 108.4 . . ?
C53 C84d H84B 110.1 . . ?
H84Ad C84d H84B 109.5 . . ?
C53 C84d H84C 110.0 . . ?
H84Ad C84d H84C 109.5 . . ?
H84Bd C84d H84C 109.5 . . ?
C44 C55 C56 113.4(5) . . ?
C44 C55 H55A 108.9 . . ?
C56 C55 H55A 108.9 . . ?
C44 C55 H55B 108.9 . . ?
C56 C55 H55B 108.9 . . ?
H55A C55 H55B 107.7 . . ?
C57a C56 C55 128.8(12) . . ?
C70b C56 C55 121.7(14) . . ?
C57a C56 H56A 105.1 . . ?
C55 C56 H56A 105.1 . . ?
C57a C56 H56B 105.1 . . ?
C55 C56 H56B 105.1 . . ?
H56Aa C56 H56B 105.9 . . ?
C56 C57a C58 110.8(18) . . ?
C56 C57a H57A 109.5 . . ?
C58a C57a H57A 109.5 . . ?
C56 C57a H57B 109.5 . . ?
C58a C57a H57B 109.5 . . ?
H57Aa C57a H57B 108.1 . . ?
C59a C58a C57 104(3) . . ?
C59a C58a H58A 110.9 . . ?
C57a C58a H58A 110.9 . . ?
C59a C58a H58B 110.9 . . ?
C57a C58a H58B 110.9 . . ?
H58Aa C58a H58B 108.9 . . ?
C58a C59a C60 112.9(16) . . ?
C58a C59a H59A 109.0 . . ?
C60a C59a H59A 109.0 . . ?
C58a C59a H59B 109.0 . . ?
C60a C59a H59B 109.0 . . ?
H59Aa C59a H59B 107.8 . . ?
C59a C60a H60A 89.9 . . ?
C59a C60a H60C 97.1 . . ?
H60Aa C60a H60C 86.5 . . ?
C56 C70b C71 113.0(15) . . ?
C56 C70b H70A 109.0 . . ?
C71b C70b H70A 109.0 . . ?
C56 C70b H70B 109.0 . . ?
C71b C70b H70B 109.0 . . ?
H70Ab C70b H70B 107.8 . . ?
C72b C71b C70 114.7(16) . . ?
C72b C71b H71A 108.6 . . ?
C70b C71b H71A 108.6 . . ?
C72b C71b H71B 108.6 . . ?
C70b C71b H71B 108.6 . . ?
H71Ab C71b H71B 107.6 . . ?
C71b C72b C73 116.9(16) . . ?
C71b C72b H72A 108.1 . . ?
C73b C72b H72A 108.1 . . ?
C71b C72b H72B 108.1 . . ?
C73b C72b H72B 108.1 . . ?
H72Ab C72b H72B 107.3 . . ?
C72b C73b H73B 109.6 . . ?
C72b C73b H73C 105.1 . . ?
H73Bb C73b H73C 109.5 . . ?
O100 C101 C103 121.7(4) . . ?
O100 C101 C102 120.6(5) . . ?
C103 C101 C102 117.7(4) . . ?
C101 C102 H10A 109.5 . . ?
C101 C102 H10B 109.5 . . ?
H10A C102 H10B 109.5 . . ?
C101 C102 H10C 109.5 . . ?
H10A C102 H10C 109.5 . . ?
H10B C102 H10C 109.5 . . ?
C101 C103 H10D 109.5 . . ?
C101 C103 H10E 109.5 . . ?
H10D C103 H10E 109.5 . . ?
C101 C103 H10F 109.5 . . ?
H10D C103 H10F 109.5 . . ?
H10E C103 H10F 109.5 . . ?
O200 C201 C203 120.0(15) . . ?
O200 C201 C202 121.3(14) . . ?
C203 C201 C202 118.4(15) . . ?
C201 C202 H20C 109.5 . . ?
C201 C202 H20D 109.5 . . ?
H20C C202 H20D 109.5 . . ?
C201 C202 H20E 109.5 . . ?
H20C C202 H20E 109.5 . . ?
H20D C202 H20E 109.5 . . ?
C201 C203 H20F 109.5 . . ?
C201 C203 H20G 109.5 . . ?
H20F C203 H20G 109.5 . . ?
C201 C203 H20H 109.5 . . ?
H20F C203 H20H 109.5 . . ?
H20G C203 H20H 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
C2 O4 C1 C4 -0.1(4) . . . . ?
C2 O4 C1 C10 -178.3(3) . . . . ?
C1 O4 C2 C3 0.2(4) . . . . ?
C1 O4 C2 C34 -178.8(3) . . . 2_766 ?
O4 C2 C3 C4 -0.2(4) . . . . ?
C34 C2 C3 C4 178.7(4) 2_766 . . . ?
O4 C1 C4 C3 0.0(4) . . . . ?
C10 C1 C4 C3 178.1(4) . . . . ?
O4 C1 C4 C5 -178.0(4) . . . . ?
C10 C1 C4 C5 0.0(7) . . . . ?
C2 C3 C4 C1 0.1(4) . . . . ?
C2 C3 C4 C5 178.4(3) . . . . ?
C6 N1 C5 O1 177.9(4) . . . . ?
C11 N1 C5 O1 -1.1(5) . . . . ?
C6 N1 C5 C4 -4.6(6) . . . . ?
C11 N1 C5 C4 176.4(3) . . . . ?
C1 C4 C5 O1 176.9(4) . . . . ?
C3 C4 C5 O1 -0.9(6) . . . . ?
C1 C4 C5 N1 -0.6(7) . . . . ?
C3 C4 C5 N1 -178.4(3) . . . . ?
C5 N1 C6 O2 -174.5(4) . . . . ?
C11 N1 C6 O2 4.4(5) . . . . ?
C5 N1 C6 C7 8.1(6) . . . . ?
C11 N1 C6 C7 -172.9(3) . . . . ?
O2 C6 C7 C10 177.7(4) . . . . ?
N1 C6 C7 C10 -5.0(7) . . . . ?
O2 C6 C7 C8 -4.7(6) . . . . ?
N1 C6 C7 C8 172.7(4) . . . . ?
C10 C7 C8 C9 0.8(4) . . . . ?
C6 C7 C8 C9 -177.3(3) . . . . ?
C7 C8 C9 O3 -1.3(4) . . . . ?
C7 C8 C9 C41 178.5(4) . . . . ?
C10 O3 C9 C8 1.3(4) . . . . ?
C10 O3 C9 C41 -178.5(3) . . . . ?
C9 O3 C10 C7 -0.8(4) . . . . ?
C9 O3 C10 C1 178.3(3) . . . . ?
C8 C7 C10 O3 0.0(4) . . . . ?
C6 C7 C10 O3 177.9(4) . . . . ?
C8 C7 C10 C1 -179.0(4) . . . . ?
C6 C7 C10 C1 -1.1(7) . . . . ?
C4 C1 C10 O3 -175.9(4) . . . . ?
O4 C1 C10 O3 1.9(5) . . . . ?
C4 C1 C10 C7 3.0(7) . . . . ?
O4 C1 C10 C7 -179.2(3) . . . . ?
C5 N1 C11 C12 -77.8(4) . . . . ?
C6 N1 C11 C12 103.1(4) . . . . ?
N1 C11 C12 C24 -64.3(4) . . . . ?
N1 C11 C12 C13 168.6(3) . . . . ?
C24 C12 C13 C14 169.4(3) . . . . ?
C11 C12 C13 C14 -64.0(5) . . . . ?
C12 C13 C14 C15 -170.6(4) . . . . ?
C13 C14 C15 C16 -172.5(4) . . . . ?
C14 C15 C16 C18 -59.0(7) . . . . ?
C15 C16 C18 C19 -176.6(5) . . . . ?
C16 C18 C19 C20 -174.9(7) . . . . ?
C18 C19 C20 C21 178.4(8) . . . . ?
C19 C20 C21 C22 -178.9(13) . . . . ?
C20 C21 C22 C23 -176.9(14) . . . . ?
C11 C12 C24 C25 -71.2(4) . . . . ?
C13 C12 C24 C25 54.1(5) . . . . ?
C12 C24 C25 C26 169.8(3) . . . . ?
C24 C25 C26 C27 176.0(4) . . . . ?
C25 C26 C27 C28 176.2(4) . . . . ?
C26 C27 C28 C29 -179.7(5) . . . . ?
C27 C28 C29 C80d 176.7(16) . . . . ?
C27 C28 C29 C30c -171.0(14) . . . . ?
C28 C29 C30c C31c -76.1(13) . . . . ?
C28 C29 C80d C32d 150.1(18) . . . . ?
C34 O8 C33 C36 0.0(4) . . . . ?
C34 O8 C33 C42 -179.8(3) . . . . ?
C33 O8 C34 C35 0.3(4) . . . . ?
C33 O8 C34 C2 -179.3(3) . . . 2_766 ?
O8 C34 C35 C36 -0.5(4) . . . . ?
C2 C34 C35 C36 179.0(4) 2_766 . . . ?
O8 C33 C36 C35 -0.3(4) . . . . ?
C42 C33 C36 C35 179.4(4) . . . . ?
O8 C33 C36 C37 -178.6(4) . . . . ?
C42 C33 C36 C37 1.1(7) . . . . ?
C34 C35 C36 C33 0.5(4) . . . . ?
C34 C35 C36 C37 179.0(4) . . . . ?
C38 N2 C37 O6 179.1(4) . . . . ?
C43 N2 C37 O6 -3.3(6) . . . . ?
C38 N2 C37 C36 -0.3(7) . . . . ?
C43 N2 C37 C36 177.3(4) . . . . ?
C33 C36 C37 O6 179.5(4) . . . . ?
C35 C36 C37 O6 1.4(6) . . . . ?
C33 C36 C37 N2 -1.1(7) . . . . ?
C35 C36 C37 N2 -179.2(4) . . . . ?
C37 N2 C38 O5 179.5(4) . . . . ?
C43 N2 C38 O5 2.1(6) . . . . ?
C37 N2 C38 C39 1.6(7) . . . . ?
C43 N2 C38 C39 -175.8(4) . . . . ?
O5 C38 C39 C42 180.0(4) . . . . ?
N2 C38 C39 C42 -2.1(7) . . . . ?
O5 C38 C39 C40 -1.1(6) . . . . ?
N2 C38 C39 C40 176.8(4) . . . . ?
C42 C39 C40 C41 0.6(4) . . . . ?
C38 C39 C40 C41 -178.6(4) . . . . ?
C39 C40 C41 O7 -0.6(4) . . . . ?
C39 C40 C41 C9 179.6(4) . . . . ?
C42 O7 C41 C40 0.3(4) . . . . ?
C42 O7 C41 C9 -179.8(3) . . . . ?
C8 C9 C41 C40 -0.6(7) . . . . ?
O3 C9 C41 C40 179.2(4) . . . . ?
C8 C9 C41 O7 179.6(4) . . . . ?
O3 C9 C41 O7 -0.7(5) . . . . ?
C41 O7 C42 C33 177.5(3) . . . . ?
C41 O7 C42 C39 0.1(4) . . . . ?
O8 C33 C42 O7 2.0(6) . . . . ?
C36 C33 C42 O7 -177.8(4) . . . . ?
O8 C33 C42 C39 178.9(3) . . . . ?
C36 C33 C42 C39 -0.8(7) . . . . ?
C40 C39 C42 O7 -0.4(4) . . . . ?
C38 C39 C42 O7 178.6(4) . . . . ?
C40 C39 C42 C33 -177.7(4) . . . . ?
C38 C39 C42 C33 1.4(7) . . . . ?
C38 N2 C43 C44 -102.6(5) . . . . ?
C37 N2 C43 C44 79.5(5) . . . . ?
N2 C43 C44 C45 58.1(5) . . . . ?
N2 C43 C44 C55 -175.9(4) . . . . ?
C43 C44 C45 C46 -179.6(4) . . . . ?
C55 C44 C45 C46 56.3(6) . . . . ?
C44 C45 C46 C47 166.0(4) . . . . ?
C45 C46 C47 C48 -179.6(4) . . . . ?
C46 C47 C48 C49 178.9(4) . . . . ?
C47 C48 C49 C50 179.7(4) . . . . ?
C48 C49 C50 C51 179.3(4) . . . . ?
C49 C50 C51 C52 178.8(5) . . . . ?
C50 C51 C52 C53 -178.5(8) . . . . ?
C51 C52 C53 C54c 64.7(19) . . . . ?
C51 C52 C53 C84d 178.4(7) . . . . ?
C43 C44 C55 C56 63.0(8) . . . . ?
C45 C44 C55 C56 -171.8(6) . . . . ?
C44 C55 C56 C57a 55.7(16) . . . . ?
C44 C55 C56 C70b 158(2) . . . . ?
C55 C56 C57a C58a 172.3(17) . . . . ?
C56 C57a C58a C59a -165(2) . . . . ?
C57a C58a C59a C60a 103(4) . . . . ?
C55 C56 C70b C71b -150(3) . . . . ?
C56 C70b C71b C72b -171(3) . . . . ?
C70b C71b C72b C73b -91(4) . . . . ?

_refine_diff_density_max         0.493
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.081

# 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 -0.000 0.500 0.500 38 1 ' '
_platon_squeeze_details          
;
;

# start Validation Reply Form
_vrf_PLAT029_og8-sq              
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.741 Why?  
RESPONSE: These were very small crystals, weakly diffracting. They
were measured using synchrotron radiation using a single axis goniometer.
The structure could be readily solved and clearly shows the macrocycle and
the alkyl chains.
;
_vrf_PLAT410_og8-sq              
;
PROBLEM: Short Intra H...H Contact  H56A     ..H70A     .       1.12 Ang.  
RESPONSE: This is a short contact between hydrogen atoms on two
partially disordered alkyl chains.
;
_vrf_PLAT412_og8-sq              
;
PROBLEM: Short Intra XH3 .. XHn     H53A     ..H84A     .       1.36 Ang.  
RESPONSE: This is a short contact between hydrogen atoms on two
partially disordered alkyl chains.
;
_vrf_PLAT413_og8-sq              
;
PROBLEM: Short Inter XH3 .. XHn     H23B     ..H73C     .       1.19 Ang.  
RESPONSE:This is a short contact between hydrogen atoms on two
partially disordered alkyl chains.
;
_vrf_PLAT201_og8-sq              
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          1 Report
RESPONSE: These are the carbons on the end of relatively long alkyl chains.
They have alternate conformations and as such had large, 
overly extended and elongated thermal ellipsoids that did not converge.
 
;
_vrf_PLAT220_og8-sq              
;
PROBLEM: Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range       10.0 Ratio 
RESPONSE: This molecule has a macrocyclic core that is very well defined and
long alkyl chain arms that vary considerably in thermal ellipsoids along
their length.
;
_vrf_PLAT242_og8-sq              
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C21 Check 
RESPONSE: A well ordered carbon on the alkyl chain, before the end region 
with large thermal motion.
;
_vrf_PLAT911_og8-sq              
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600       1964 Report
RESPONSE: Data were collected at synchrotron, with a single axis goniometer.
;
_vrf_PLAT990_og8-sq              
;
PROBLEM: Deprecated .res/.hkl Input Style SQUEEZE Job ...          ! Note 
RESPONSE: SHELXL 2016/4 was used
;
# end Validation Reply Form
