# Electronic Supplementary Material (ESI) for ChemComm.
# 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_AXLE
_database_code_depnum_ccdc_archive 'CCDC 1871206'
_audit_update_record             
;
2018-10-03 deposited with the CCDC.
2019-02-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_shelx_SHELXL_version_number     2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H48 N2 O5'
_chemical_formula_sum            'C36 H48 N2 O5'
_chemical_formula_weight         588.76

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

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

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

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

_cell_length_a                   15.881(7)
_cell_length_b                   17.389(7)
_cell_length_c                   13.796(6)
_cell_angle_alpha                90
_cell_angle_beta                 114.134(13)
_cell_angle_gamma                90
_cell_volume                     3477(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    1004
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      17.32

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_F_000             1272
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    0.074
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  .996
_exptl_absorpt_correction_T_max  .998
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21382
_diffrn_reflns_av_unetI/netI     0.0664
_diffrn_reflns_av_R_equivalents  0.1034
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.405
_diffrn_reflns_theta_max         18.798
_diffrn_reflns_theta_full        18.798
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             2721
_reflns_number_gt                1542
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SHELXS-97
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+0.3605P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2696
_refine_ls_number_parameters     388
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1173
_refine_ls_R_factor_gt           0.0642
_refine_ls_wR_factor_ref         0.1463
_refine_ls_wR_factor_gt          0.1317
_refine_ls_goodness_of_fit_ref   1.579
_refine_ls_restrained_S_all      1.669
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O001 O 0.3609(3) 0.2890(3) 0.3408(4) 0.0780(13) Uani 1 1 d . . . . .
O002 O 0.4380(3) 0.2679(3) 0.5142(4) 0.0871(16) Uani 1 1 d . . . . .
O003 O 0.6281(3) 0.4877(3) 1.0286(5) 0.0909(14) Uani 1 1 d . . . . .
N1 N 0.5036(4) 0.4808(3) 0.7521(6) 0.0659(15) Uani 1 1 d . . . . .
O005 O 0.5793(3) 0.3220(2) 0.7177(3) 0.0951(14) Uani 1 1 d . . . . .
N2 N 0.4268(3) 0.4229(4) 0.5512(5) 0.0624(15) Uani 1 1 d . . . . .
O007 O 0.6016(4) 0.3871(3) 0.9204(4) 0.113(2) Uani 1 1 d . . . . .
C008 C 0.4180(4) 0.4987(5) 0.5640(7) 0.0552(17) Uani 1 1 d . . . . .
C009 C 0.4577(4) 0.5287(5) 0.6702(7) 0.0590(18) Uani 1 1 d . . . . .
C00A C 0.3891(5) 0.3965(4) 0.4532(8) 0.0614(18) Uani 1 1 d . . . . .
C00B C 0.3729(5) 0.5485(5) 0.4795(7) 0.0648(18) Uani 1 1 d . . . . .
C00C C 0.4003(5) 0.3108(5) 0.4418(6) 0.069(2) Uani 1 1 d . . . . .
C00D C 0.4490(4) 0.6085(5) 0.6851(6) 0.0679(19) Uani 1 1 d . . . . .
C00E C 0.5406(5) 0.5097(5) 0.8490(8) 0.070(2) Uani 1 1 d . . . . .
C00F C 0.3349(4) 0.5184(5) 0.3768(6) 0.076(2) Uani 1 1 d . . . . .
H00F H 0.305237 0.550375 0.318761 0.091 Uiso 1 1 calc R U . . .
C00G C 0.5916(5) 0.4531(6) 0.9334(7) 0.082(2) Uani 1 1 d . . . . .
C00H C 0.3418(4) 0.4419(5) 0.3627(6) 0.073(2) Uani 1 1 d . . . . .
H00H H 0.316128 0.420069 0.295286 0.088 Uiso 1 1 calc R U . . .
C00I C 0.3670(4) 0.6294(5) 0.4995(7) 0.079(2) Uani 1 1 d . . . . .
H00I H 0.337989 0.662401 0.442458 0.095 Uiso 1 1 calc R U . . .
C00J C 0.4019(5) 0.6579(4) 0.5973(8) 0.081(2) Uani 1 1 d . . . . .
H00J H 0.395727 0.709918 0.608433 0.097 Uiso 1 1 calc R U . . .
C00K C 0.7242(4) 0.4858(4) 1.2165(5) 0.087(2) Uani 1 1 d . . . . .
H00A H 0.673227 0.506623 1.229716 0.104 Uiso 1 1 calc R U . . .
H00B H 0.759402 0.528670 1.207465 0.104 Uiso 1 1 calc R U . . .
C00L C 0.4884(5) 0.6365(4) 0.7899(8) 0.081(2) Uani 1 1 d . . . . .
H00L H 0.483067 0.688346 0.802898 0.097 Uiso 1 1 calc R U . . .
C00M C 0.5343(5) 0.5883(6) 0.8723(6) 0.085(2) Uani 1 1 d . . . . .
H00M H 0.560757 0.606320 0.941813 0.102 Uiso 1 1 calc R U . . .
C00N C 0.3684(4) 0.2078(4) 0.3195(5) 0.088(2) Uani 1 1 d . . . . .
H00C H 0.331556 0.177151 0.346255 0.106 Uiso 1 1 calc R U . . .
H00D H 0.432141 0.191211 0.354418 0.106 Uiso 1 1 calc R U . . .
C00O C 0.8236(4) 0.4850(4) 1.4140(5) 0.093(2) Uani 1 1 d . . . . .
H00E H 0.861202 0.526540 1.406418 0.112 Uiso 1 1 calc R U . . .
H00G H 0.772675 0.507726 1.425444 0.112 Uiso 1 1 calc R U . . .
C00P C 0.3347(5) 0.1979(4) 0.2024(6) 0.092(2) Uani 1 1 d . . . . .
H00K H 0.369028 0.232886 0.177345 0.111 Uiso 1 1 calc R U . . .
H00N H 0.349707 0.146056 0.188893 0.111 Uiso 1 1 calc R U . . .
C00Q C 0.2345(5) 0.2107(4) 0.1374(5) 0.088(2) Uani 1 1 d . . . . .
H00O H 0.217349 0.261273 0.152820 0.105 Uiso 1 1 calc R U . . .
H00P H 0.199097 0.172874 0.156496 0.105 Uiso 1 1 calc R U . . .
C00R C 0.7854(4) 0.4390(4) 1.3119(5) 0.087(2) Uani 1 1 d . . . . .
H00Q H 0.836413 0.418254 1.298557 0.104 Uiso 1 1 calc R U . . .
H00R H 0.750223 0.395956 1.320537 0.104 Uiso 1 1 calc R U . . .
C00S C 0.6866(5) 0.4394(4) 1.1159(6) 0.093(2) Uani 1 1 d . . . . .
H00S H 0.737006 0.419167 1.101063 0.112 Uiso 1 1 calc R U . . .
H00T H 0.651143 0.396320 1.124017 0.112 Uiso 1 1 calc R U . . .
C00T C 0.2110(5) 0.2047(4) 0.0192(6) 0.099(2) Uani 1 1 d . . . . .
H00U H 0.242598 0.245882 0.000100 0.119 Uiso 1 1 calc R U . . .
H00V H 0.235477 0.156503 0.006407 0.119 Uiso 1 1 calc R U . . .
C00U C 0.9231(4) 0.4823(4) 1.6118(6) 0.100(2) Uani 1 1 d . . . . .
H00W H 0.963526 0.521314 1.603907 0.120 Uiso 1 1 calc R U . . .
H25 H 0.874232 0.508691 1.623506 0.120 Uiso 1 1 calc R U . . .
C00V C 0.8805(5) 0.4382(4) 1.5094(5) 0.096(2) Uani 1 1 d . . . . .
H24 H 0.929562 0.413547 1.496008 0.116 Uiso 1 1 calc R U . . .
H19 H 0.841965 0.397878 1.518029 0.116 Uiso 1 1 calc R U . . .
C00W C 0.1124(5) 0.2085(4) -0.0519(6) 0.100(2) Uani 1 1 d . . . . .
H23 H 0.086643 0.255331 -0.037019 0.120 Uiso 1 1 calc R U . . .
H18 H 0.080980 0.165415 -0.036588 0.120 Uiso 1 1 calc R U . . .
C00X C 0.0933(5) 0.2070(4) -0.1701(6) 0.102(2) Uani 1 1 d . . . . .
H22 H 0.123416 0.250853 -0.185596 0.123 Uiso 1 1 calc R U . . .
H17 H 0.120684 0.160875 -0.184351 0.123 Uiso 1 1 calc R U . . .
C00Y C -0.0068(5) 0.2086(4) -0.2433(6) 0.107(2) Uani 1 1 d . . . . .
H21 H -0.034475 0.254041 -0.227698 0.129 Uiso 1 1 calc R U . . .
H16 H -0.036559 0.164043 -0.228888 0.129 Uiso 1 1 calc R U . . .
C00Z C 0.9770(5) 0.4357(4) 1.7081(6) 0.117(3) Uani 1 1 d . . . . .
H20 H 0.935315 0.399261 1.718906 0.140 Uiso 1 1 calc R U . . .
H15 H 1.022635 0.406186 1.694081 0.140 Uiso 1 1 calc R U . . .
C010 C 1.0253(5) 0.4792(4) 1.8088(6) 0.116(3) Uani 1 1 d . . . . .
H01A H 1.068159 0.515037 1.799414 0.140 Uiso 1 1 calc R U . . .
H01B H 0.980267 0.508839 1.823717 0.140 Uiso 1 1 calc R U . . .
C011 C -0.0259(5) 0.2091(4) -0.3600(6) 0.113(3) Uani 1 1 d . . . . .
H01C H 0.004598 0.253166 -0.374420 0.136 Uiso 1 1 calc R U . . .
H01D H 0.000539 0.163151 -0.376151 0.136 Uiso 1 1 calc R U . . .
C012 C 1.0765(7) 0.4292(5) 1.9010(7) 0.168(4) Uani 1 1 d . . . . .
H01E H 1.033507 0.394434 1.912112 0.201 Uiso 1 1 calc R U . . .
H01F H 1.120419 0.398380 1.885535 0.201 Uiso 1 1 calc R U . . .
C013 C -0.1269(6) 0.2122(5) -0.4321(8) 0.151(4) Uani 1 1 d . . . . .
H01G H -0.155107 0.255950 -0.413411 0.181 Uiso 1 1 calc R U . . .
H01H H -0.157124 0.165912 -0.423423 0.181 Uiso 1 1 calc R U . . .
C014 C -0.1395(7) 0.2193(6) -0.5464(9) 0.174(5) Uani 1 1 d D . . . .
H014 H -0.095426 0.250765 -0.554487 0.209 Uiso 1 1 calc R U . . .
C2 C -0.1937(8) 0.1933(6) -0.6293(9) 0.219(6) Uani 1 1 d D . . . .
H2A H -0.240721 0.160975 -0.630377 0.263 Uiso 1 1 calc R U . . .
H2B H -0.188536 0.205504 -0.692286 0.263 Uiso 1 1 calc R U . . .
C3 C 1.1253(8) 0.4725(6) 1.9973(9) 0.170(4) Uani 1 1 d D . . . .
H3 H 1.095153 0.515753 2.007001 0.204 Uiso 1 1 calc R U . . .
C4 C 1.2012(8) 0.4592(7) 2.0675(9) 0.239(7) Uani 1 1 d D . . . .
H4A H 1.234728 0.416705 2.062269 0.286 Uiso 1 1 calc R U . . .
H4B H 1.225604 0.491506 2.126175 0.286 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
O001 C00C 1.328(6) . ?
O001 C00N 1.457(6) . ?
O002 C00C 1.194(7) . ?
O003 C00G 1.342(7) . ?
O003 C00S 1.451(7) . ?
N1 C00E 1.320(7) . ?
N1 C009 1.351(7) . ?
N2 C00A 1.318(7) . ?
N2 C008 1.345(7) . ?
O007 C00G 1.182(7) . ?
C008 C00B 1.392(7) . ?
C008 C009 1.436(8) . ?
C009 C00D 1.418(8) . ?
C00A C00H 1.406(7) . ?
C00A C00C 1.516(8) . ?
C00B C00F 1.396(8) . ?
C00B C00I 1.443(8) . ?
C00D C00L 1.407(8) . ?
C00D C00J 1.422(8) . ?
C00E C00M 1.416(8) . ?
C00E C00G 1.487(9) . ?
C00F C00H 1.355(7) . ?
C00F H00F 0.9300 . ?
C00H H00H 0.9300 . ?
C00I C00J 1.327(7) . ?
C00I H00I 0.9300 . ?
C00J H00J 0.9300 . ?
C00K C00S 1.503(7) . ?
C00K C00R 1.514(7) . ?
C00K H00A 0.9700 . ?
C00K H00B 0.9700 . ?
C00L C00M 1.360(7) . ?
C00L H00L 0.9300 . ?
C00M H00M 0.9300 . ?
C00N C00P 1.489(7) . ?
C00N H00C 0.9700 . ?
C00N H00D 0.9700 . ?
C00O C00V 1.495(7) . ?
C00O C00R 1.515(7) . ?
C00O H00E 0.9700 . ?
C00O H00G 0.9700 . ?
C00P C00Q 1.489(7) . ?
C00P H00K 0.9700 . ?
C00P H00N 0.9700 . ?
C00Q C00T 1.520(7) . ?
C00Q H00O 0.9700 . ?
C00Q H00P 0.9700 . ?
C00R H00Q 0.9700 . ?
C00R H00R 0.9700 . ?
C00S H00S 0.9700 . ?
C00S H00T 0.9700 . ?
C00T C00W 1.471(7) . ?
C00T H00U 0.9700 . ?
C00T H00V 0.9700 . ?
C00U C00Z 1.493(7) . ?
C00U C00V 1.504(7) . ?
C00U H00W 0.9700 . ?
C00U H25 0.9700 . ?
C00V H24 0.9700 . ?
C00V H19 0.9700 . ?
C00W C00X 1.532(7) . ?
C00W H23 0.9700 . ?
C00W H18 0.9700 . ?
C00X C00Y 1.494(7) . ?
C00X H22 0.9700 . ?
C00X H17 0.9700 . ?
C00Y C011 1.512(8) . ?
C00Y H21 0.9700 . ?
C00Y H16 0.9700 . ?
C00Z C010 1.490(8) . ?
C00Z H20 0.9700 . ?
C00Z H15 0.9700 . ?
C010 C012 1.479(9) . ?
C010 H01A 0.9700 . ?
C010 H01B 0.9700 . ?
C011 C013 1.503(9) . ?
C011 H01C 0.9700 . ?
C011 H01D 0.9700 . ?
C012 C3 1.446(11) . ?
C012 H01E 0.9700 . ?
C012 H01F 0.9700 . ?
C013 C014 1.511(11) . ?
C013 H01G 0.9700 . ?
C013 H01H 0.9700 . ?
C014 C2 1.204(7) . ?
C014 H014 0.9300 . ?
C2 H2A 0.9300 . ?
C2 H2B 0.9300 . ?
C3 C4 1.221(8) . ?
C3 H3 0.9300 . ?
C4 H4A 0.9300 . ?
C4 H4B 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00C O001 C00N 116.5(5) . . ?
C00G O003 C00S 115.2(6) . . ?
C00E N1 C009 118.4(6) . . ?
C00A N2 C008 116.6(6) . . ?
N2 C008 C00B 123.1(7) . . ?
N2 C008 C009 117.6(8) . . ?
C00B C008 C009 119.3(8) . . ?
N1 C009 C00D 122.2(7) . . ?
N1 C009 C008 119.4(8) . . ?
C00D C009 C008 118.3(8) . . ?
N2 C00A C00H 124.7(6) . . ?
N2 C00A C00C 115.2(8) . . ?
C00H C00A C00C 120.1(9) . . ?
C008 C00B C00F 118.4(7) . . ?
C008 C00B C00I 119.9(8) . . ?
C00F C00B C00I 121.7(8) . . ?
O002 C00C O001 124.1(7) . . ?
O002 C00C C00A 124.6(7) . . ?
O001 C00C C00A 111.4(7) . . ?
C00L C00D C009 117.3(7) . . ?
C00L C00D C00J 121.6(9) . . ?
C009 C00D C00J 121.1(7) . . ?
N1 C00E C00M 123.7(7) . . ?
N1 C00E C00G 114.5(8) . . ?
C00M C00E C00G 121.8(9) . . ?
C00H C00F C00B 119.2(7) . . ?
C00H C00F H00F 120.4 . . ?
C00B C00F H00F 120.4 . . ?
O007 C00G O003 123.6(8) . . ?
O007 C00G C00E 126.1(8) . . ?
O003 C00G C00E 110.4(8) . . ?
C00F C00H C00A 117.9(6) . . ?
C00F C00H H00H 121.0 . . ?
C00A C00H H00H 121.0 . . ?
C00J C00I C00B 121.7(7) . . ?
C00J C00I H00I 119.2 . . ?
C00B C00I H00I 119.2 . . ?
C00I C00J C00D 119.8(7) . . ?
C00I C00J H00J 120.1 . . ?
C00D C00J H00J 120.1 . . ?
C00S C00K C00R 112.7(6) . . ?
C00S C00K H00A 109.1 . . ?
C00R C00K H00A 109.1 . . ?
C00S C00K H00B 109.1 . . ?
C00R C00K H00B 109.1 . . ?
H00A C00K H00B 107.8 . . ?
C00M C00L C00D 120.4(7) . . ?
C00M C00L H00L 119.8 . . ?
C00D C00L H00L 119.8 . . ?
C00L C00M C00E 117.9(7) . . ?
C00L C00M H00M 121.0 . . ?
C00E C00M H00M 121.0 . . ?
O001 C00N C00P 108.0(5) . . ?
O001 C00N H00C 110.1 . . ?
C00P C00N H00C 110.1 . . ?
O001 C00N H00D 110.1 . . ?
C00P C00N H00D 110.1 . . ?
H00C C00N H00D 108.4 . . ?
C00V C00O C00R 113.5(6) . . ?
C00V C00O H00E 108.9 . . ?
C00R C00O H00E 108.9 . . ?
C00V C00O H00G 108.9 . . ?
C00R C00O H00G 108.9 . . ?
H00E C00O H00G 107.7 . . ?
C00Q C00P C00N 117.3(6) . . ?
C00Q C00P H00K 108.0 . . ?
C00N C00P H00K 108.0 . . ?
C00Q C00P H00N 108.0 . . ?
C00N C00P H00N 108.0 . . ?
H00K C00P H00N 107.2 . . ?
C00P C00Q C00T 111.7(6) . . ?
C00P C00Q H00O 109.3 . . ?
C00T C00Q H00O 109.3 . . ?
C00P C00Q H00P 109.3 . . ?
C00T C00Q H00P 109.3 . . ?
H00O C00Q H00P 107.9 . . ?
C00K C00R C00O 113.3(6) . . ?
C00K C00R H00Q 108.9 . . ?
C00O C00R H00Q 108.9 . . ?
C00K C00R H00R 108.9 . . ?
C00O C00R H00R 108.9 . . ?
H00Q C00R H00R 107.7 . . ?
O003 C00S C00K 109.5(6) . . ?
O003 C00S H00S 109.8 . . ?
C00K C00S H00S 109.8 . . ?
O003 C00S H00T 109.8 . . ?
C00K C00S H00T 109.8 . . ?
H00S C00S H00T 108.2 . . ?
C00W C00T C00Q 116.1(6) . . ?
C00W C00T H00U 108.3 . . ?
C00Q C00T H00U 108.3 . . ?
C00W C00T H00V 108.3 . . ?
C00Q C00T H00V 108.3 . . ?
H00U C00T H00V 107.4 . . ?
C00Z C00U C00V 115.7(6) . . ?
C00Z C00U H00W 108.4 . . ?
C00V C00U H00W 108.4 . . ?
C00Z C00U H25 108.4 . . ?
C00V C00U H25 108.4 . . ?
H00W C00U H25 107.4 . . ?
C00O C00V C00U 115.3(6) . . ?
C00O C00V H24 108.5 . . ?
C00U C00V H24 108.5 . . ?
C00O C00V H19 108.5 . . ?
C00U C00V H19 108.5 . . ?
H24 C00V H19 107.5 . . ?
C00T C00W C00X 113.7(6) . . ?
C00T C00W H23 108.8 . . ?
C00X C00W H23 108.8 . . ?
C00T C00W H18 108.8 . . ?
C00X C00W H18 108.8 . . ?
H23 C00W H18 107.7 . . ?
C00Y C00X C00W 114.3(6) . . ?
C00Y C00X H22 108.7 . . ?
C00W C00X H22 108.7 . . ?
C00Y C00X H17 108.7 . . ?
C00W C00X H17 108.7 . . ?
H22 C00X H17 107.6 . . ?
C00X C00Y C011 114.5(7) . . ?
C00X C00Y H21 108.6 . . ?
C011 C00Y H21 108.6 . . ?
C00X C00Y H16 108.6 . . ?
C011 C00Y H16 108.6 . . ?
H21 C00Y H16 107.6 . . ?
C010 C00Z C00U 116.3(6) . . ?
C010 C00Z H20 108.2 . . ?
C00U C00Z H20 108.2 . . ?
C010 C00Z H15 108.2 . . ?
C00U C00Z H15 108.2 . . ?
H20 C00Z H15 107.4 . . ?
C012 C010 C00Z 113.3(7) . . ?
C012 C010 H01A 108.9 . . ?
C00Z C010 H01A 108.9 . . ?
C012 C010 H01B 108.9 . . ?
C00Z C010 H01B 108.9 . . ?
H01A C010 H01B 107.7 . . ?
C013 C011 C00Y 113.7(7) . . ?
C013 C011 H01C 108.8 . . ?
C00Y C011 H01C 108.8 . . ?
C013 C011 H01D 108.8 . . ?
C00Y C011 H01D 108.8 . . ?
H01C C011 H01D 107.7 . . ?
C3 C012 C010 112.6(8) . . ?
C3 C012 H01E 109.1 . . ?
C010 C012 H01E 109.1 . . ?
C3 C012 H01F 109.1 . . ?
C010 C012 H01F 109.1 . . ?
H01E C012 H01F 107.8 . . ?
C011 C013 C014 110.1(8) . . ?
C011 C013 H01G 109.6 . . ?
C014 C013 H01G 109.6 . . ?
C011 C013 H01H 109.6 . . ?
C014 C013 H01H 109.6 . . ?
H01G C013 H01H 108.1 . . ?
C2 C014 C013 134.3(14) . . ?
C2 C014 H014 112.8 . . ?
C013 C014 H014 112.8 . . ?
C014 C2 H2A 120.0 . . ?
C014 C2 H2B 120.0 . . ?
H2A C2 H2B 120.0 . . ?
C4 C3 C012 127.9(13) . . ?
C4 C3 H3 116.1 . . ?
C012 C3 H3 116.1 . . ?
C3 C4 H4A 120.0 . . ?
C3 C4 H4B 120.0 . . ?
H4A C4 H4B 120.0 . . ?

_refine_diff_density_max         0.212
_refine_diff_density_min         -0.178
_refine_diff_density_rms         0.037


# start Validation Reply Form
_vrf_THETM01_AXLE                
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Caused by weakly diffracting thin crystal 
resulting in very few spots at higher Bragg's angles.
Despite of long exposure times,the crystal did not 
exhibit observable intensity to a higher resolution.
The situation did not improve even after recrystallisation 
and full set of fresh data collection.The data were 
collected to a completeness that allows for 
confirmation of the structure.
;
_vrf_REFNR01_AXLE                
;
PROBLEM: Ratio of reflections to parameters is < 8 for a
RESPONSE: Caused by weakly diffracting thin crystal resulting in
very few spots at higher Bragg's angles. The situation did not 
improve even after recrystallisation and fresh data collection.
;
_vrf_PLAT088_AXLE                
;
PROBLEM: Poor Data / Parameter Ratio ....................       6.95 Note  
RESPONSE: Caused by weakly diffracting thin crystal resulting in
very few spots at larger angles
;
_vrf_PLAT230_AXLE                
;
PROBLEM: Hirshfeld Test Diff for    C3       --C012     .        8.1 s.u.  
RESPONSE: Due to the disorder treatment in the side chains, 
C atoms were still not ideally shaped.however, 
this does not indicate an incorrect atom-type assignment.
;
_vrf_PLAT306_AXLE                
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......       O005 Check 
RESPONSE: As sufficient electron density cannot be found 
in the fourier transform map, the H atoms cannot be assigned 
to the H2O molecule
;
_vrf_PLAT340_AXLE                
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01191 Ang.  
RESPONSE: We tried our best to collect the diffraction data and
refine the structure. Still, the weak diffractions and 
a large number of
nonmetalllic atoms result in low Bond Precision on C-C Bonds.
;
# end Validation Reply Form

####################################################################### 
# 
# 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_CATN
_database_code_depnum_ccdc_archive 'CCDC 1871207'
_audit_update_record             
;
2018-10-03 deposited with the CCDC.
2019-02-07 downloaded from the CCDC.
;
_audit_creation_date             2018-09-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H60 N4 Na O12, F6 P'
_chemical_formula_sum            'C72 H60 F6 N4 Na O12 P'
_chemical_formula_weight         1341.20
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.036(5)
_cell_length_b                   18.365(10)
_cell_length_c                   21.014(12)
_cell_angle_alpha                88.766(18)
_cell_angle_beta                 85.77(2)
_cell_angle_gamma                87.085(19)
_cell_volume                     3473(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4048
_cell_measurement_temperature    107.35
_cell_measurement_theta_max      23.822
_cell_measurement_theta_min      2.471
_shelx_estimated_absorpt_T_max   0.995
_shelx_estimated_absorpt_T_min   0.988
_exptl_absorpt_coefficient_mu    0.125
_exptl_absorpt_correction_T_max  0.7450
_exptl_absorpt_correction_T_min  0.5465
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1525 before and 0.1059 after correction. The Ratio of minimum to maximum transmission is 0.7336. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1392
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1209
_diffrn_reflns_av_unetI/netI     0.2190
_diffrn_reflns_Laue_measured_fraction_full 0.947
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19831
_diffrn_reflns_point_group_measured_fraction_full 0.947
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        23.969
_diffrn_reflns_theta_max         23.969
_diffrn_reflns_theta_min         2.221
_diffrn_ambient_temperature      107.35
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4563
_reflns_number_total             10288
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    SHELXS-97
_refine_diff_density_max         0.635
_refine_diff_density_min         -0.666
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     844
_refine_ls_number_reflns         10288
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.2255
_refine_ls_R_factor_gt           0.1218
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1745P)²+3.0677P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3045
_refine_ls_wR_factor_ref         0.3667
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C46-C34
 1.54 with sigma of 0.02
 C35-C14 = C6-C34
 1.54 with sigma of 0.02
 C0AA-C02M
 1.34 with sigma of 0.02
 C8-C46
 1.54 with sigma of 0.02
 C96-C35
 1.54 with sigma of 0.02
3. Rigid bond restraints
 C02I, C02M
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Others
 Sof(C1)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(C8)=Sof(C21)=Sof(H21A)=Sof(H21B)=
 Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(C19)=1-FVAR(1)
 Sof(C02H)=Sof(H02O)=Sof(H02P)=Sof(C02J)=Sof(C3)=Sof(C14)=Sof(H14A)=Sof(H14B)=
 Sof(C96)=Sof(H96A)=Sof(H96B)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(C11)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C00X(H00A,H00B), C01C(H01A,H01C), C01J(H01H,H01I), C01R(H01J,H01L), C01X(H01O,
 H01P), C01Y(H01Q,H01R), C024(H02A,H02B), C025(H02C,H02D), C026(H02E,H02F),
 C027(H02G,H02H), C02A(H02I,H02J), C02B(H02K,H02L), C02G(H02M,H02N), C02H(H02O,
 H02P), C02I(H02Q,H02R), C14(H14A,H14B), C96(H96A,H96B), C35(H35A,H35B), C6(H6A,
 H6B), C21(H21A,H21B), C34(H34A,H34B), C46(H46A,H46B)
5.b Aromatic/amide H refined with riding coordinates:
 C00L(H00L), C00S(H00S), C011(H011), C012(H012), C013(H013), C014(H014),
 C016(H016), C017(H017), C01B(H01B), C01D(H01D), C01E(H01E), C01F(H01F),
 C01G(H01G), C01K(H01K), C01M(H01M), C01N(H01N), C01T(H01T), C01U(H01U),
 C01Z(H01Z), C020(H020), C022(H022), C023(H023), C028(H028), C029(H029)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Na01 Na 0.3850(4) 0.29542(16) 0.37065(13) 0.0377(8) Uani 1 1 d . . . . .
P02 P 0.5493(5) 0.80338(18) 0.2812(2) 0.1019(13) Uani 1 1 d . . . . .
O003 O 0.3867(6) 0.4943(3) 0.0696(2) 0.0360(14) Uani 1 1 d . . . . .
O004 O 0.0971(6) 0.5609(3) 0.0517(2) 0.0368(14) Uani 1 1 d . . . . .
O005 O -0.1295(6) 0.5315(3) 0.2670(2) 0.0419(15) Uani 1 1 d . . . . .
O006 O 0.7103(6) 0.2192(3) 0.2048(2) 0.0449(16) Uani 1 1 d . . . . .
O007 O 0.6232(7) 0.2884(3) 0.2872(2) 0.0431(15) Uani 1 1 d . . . . .
O009 O 0.5538(7) 0.3446(3) 0.4593(3) 0.0497(17) Uani 1 1 d . . . . .
O00A O 0.1971(7) 0.2233(3) 0.3012(3) 0.0486(17) Uani 1 1 d . . . . .
O00B O -0.0970(7) 0.6028(3) 0.1433(2) 0.0489(17) Uani 1 1 d . . . . .
O00C O 0.1873(7) 0.3253(3) 0.4694(2) 0.0473(17) Uani 1 1 d . . . . .
N00D N 0.4912(7) 0.1723(3) 0.3437(3) 0.0325(16) Uani 1 1 d . . . . .
O00E O 0.1209(7) 0.2237(3) 0.2015(3) 0.0538(18) Uani 1 1 d . . . . .
N00F N 0.4547(8) 0.4256(3) 0.3629(3) 0.0369(16) Uiso 1 1 d . . . . .
N00G N 0.2794(7) 0.3636(4) 0.2799(3) 0.0350(17) Uani 1 1 d . . . . .
N00H N 0.3109(8) 0.1952(4) 0.4506(3) 0.0395(18) Uani 1 1 d . . . . .
O00I O 0.6775(8) 0.4371(4) 0.4930(3) 0.067(2) Uani 1 1 d . . . . .
C00J C 0.4430(9) 0.1134(4) 0.3753(4) 0.035(2) Uani 1 1 d . . . . .
C00K C 0.5765(9) 0.1622(4) 0.2897(4) 0.0301(19) Uani 1 1 d . . . . .
C00L C 0.5766(9) 0.4622(5) 0.1356(3) 0.035(2) Uani 1 1 d . . . . .
H00L H 0.580174 0.512362 0.145120 0.042 Uiso 1 1 calc R . . . .
C00M C -0.0644(8) 0.5015(5) 0.3191(3) 0.034(2) Uani 1 1 d . . . . .
C00N C 0.6360(9) 0.2299(5) 0.2618(4) 0.034(2) Uani 1 1 d . . . . .
C00O C 0.4769(9) 0.4397(4) 0.0943(3) 0.035(2) Uani 1 1 d . . . . .
F00P F 0.6667(9) 0.8542(4) 0.3058(4) 0.121(3) Uani 1 1 d . . . . .
C00Q C 0.0020(9) 0.6193(4) 0.0372(4) 0.034(2) Uani 1 1 d . . . . .
C00R C 0.3064(9) 0.4354(4) 0.2717(3) 0.0316(19) Uani 1 1 d . . . . .
C00S C 0.1294(10) 0.3734(5) 0.1894(3) 0.042(2) Uani 1 1 d . . . . .
H00S H 0.071705 0.349791 0.160731 0.050 Uiso 1 1 calc R . . . .
C00T C 0.4007(9) 0.4673(4) 0.3146(4) 0.035(2) Uani 1 1 d . . . . .
C00U C 0.5439(9) 0.4565(5) 0.4007(4) 0.041(2) Uani 1 1 d . . . . .
F00V F 0.4571(10) 0.8720(4) 0.2584(4) 0.130(3) Uani 1 1 d . . . . .
C00W C 0.2425(9) 0.4791(4) 0.2236(4) 0.035(2) Uani 1 1 d . . . . .
C00X C 0.2005(9) 0.5388(4) 0.0014(3) 0.033(2) Uani 1 1 d . . . . .
H00A H 0.267124 0.578742 -0.010731 0.040 Uiso 1 1 calc R . . . .
H00B H 0.147641 0.526868 -0.036401 0.040 Uiso 1 1 calc R . . . .
C00Y C 0.1953(9) 0.3341(4) 0.2388(3) 0.036(2) Uani 1 1 d . . . . .
C00Z C 0.1717(9) 0.2551(5) 0.2522(4) 0.039(2) Uani 1 1 d . . . . .
O010 O 0.1335(11) 0.3006(5) 0.5729(3) 0.112(3) Uani 1 1 d . . . . .
C011 C 0.1504(9) 0.4463(5) 0.1836(3) 0.037(2) Uani 1 1 d . . . . .
H011 H 0.102048 0.474715 0.152252 0.044 Uiso 1 1 calc R . . . .
C012 C 0.6724(10) 0.4106(5) 0.1633(3) 0.040(2) Uani 1 1 d . . . . .
H012 H 0.740448 0.426053 0.191979 0.048 Uiso 1 1 calc R . . . .
C013 C -0.0897(10) 0.4288(4) 0.3328(3) 0.037(2) Uani 1 1 d . . . . .
H013 H -0.151880 0.402817 0.307757 0.044 Uiso 1 1 calc R . . . .
C014 C 0.4725(10) 0.3664(4) 0.0804(4) 0.041(2) Uani 1 1 d . . . . .
H014 H 0.402761 0.350963 0.052388 0.050 Uiso 1 1 calc R . . . .
C015 C 0.6697(10) 0.3375(5) 0.1497(4) 0.042(2) Uani 1 1 d . . . . .
C016 C 0.0066(10) 0.6566(4) -0.0193(4) 0.041(2) Uani 1 1 d . . . . .
H016 H 0.080748 0.643625 -0.052027 0.050 Uiso 1 1 calc R . . . .
C017 C 0.0896(10) 0.5035(5) 0.4065(4) 0.045(2) Uani 1 1 d . . . . .
H017 H 0.153660 0.528949 0.431127 0.054 Uiso 1 1 calc R . . . .
C018 C 0.3530(9) 0.1255(5) 0.4352(4) 0.038(2) Uani 1 1 d . . . . .
C019 C -0.1055(9) 0.6399(5) 0.0867(4) 0.039(2) Uani 1 1 d . . . . .
C01A C 0.0643(10) 0.4321(5) 0.4211(3) 0.039(2) Uani 1 1 d . . . . .
C01B C 0.0244(10) 0.5392(5) 0.3569(3) 0.041(2) Uani 1 1 d . . . . .
H01B H 0.039970 0.589412 0.348465 0.049 Uiso 1 1 calc R . . . .
C01C C -0.1111(11) 0.6077(5) 0.2571(4) 0.048(2) Uani 1 1 d . . . . .
H01A H -0.004062 0.617397 0.251450 0.058 Uiso 1 1 calc R . . . .
H01C H -0.155496 0.634998 0.294453 0.058 Uiso 1 1 calc R . . . .
C01D C 0.5691(10) 0.3156(5) 0.1071(4) 0.044(2) Uani 1 1 d . . . . .
H01D H 0.567264 0.265674 0.096472 0.053 Uiso 1 1 calc R . . . .
C01E C 0.2787(10) 0.5531(5) 0.2162(4) 0.044(2) Uani 1 1 d . . . . .
H01E H 0.237169 0.582071 0.183377 0.052 Uiso 1 1 calc R . . . .
C01F C 0.3702(11) 0.5831(5) 0.2544(4) 0.048(2) Uani 1 1 d . . . . .
H01F H 0.392714 0.632852 0.248244 0.058 Uiso 1 1 calc R . . . .
C01G C -0.0235(10) 0.3948(5) 0.3832(4) 0.042(2) Uani 1 1 d . . . . .
H01G H -0.038583 0.344684 0.391981 0.050 Uiso 1 1 calc R . . . .
C01H C 0.4792(10) 0.0410(5) 0.3555(4) 0.044(2) Uani 1 1 d . . . . .
F01I F 0.4662(12) 0.8073(4) 0.3482(4) 0.146(4) Uani 1 1 d . . . . .
C01J C 0.2901(9) 0.4726(4) 0.0232(4) 0.040(2) Uani 1 1 d . . . . .
H01H H 0.222845 0.435763 0.042115 0.048 Uiso 1 1 calc R . . . .
H01I H 0.349374 0.450599 -0.013671 0.048 Uiso 1 1 calc R . . . .
C01K C -0.2044(11) 0.7324(5) 0.0176(4) 0.047(2) Uani 1 1 d . . . . .
H01K H -0.275949 0.770808 0.010280 0.056 Uiso 1 1 calc R . . . .
C01L C 0.7822(9) 0.2839(5) 0.1764(4) 0.049(2) Uani 1 1 d . . . . .
C01M C -0.0969(11) 0.7140(5) -0.0297(4) 0.051(3) Uani 1 1 d . . . . .
H01M H -0.092931 0.740096 -0.069258 0.061 Uiso 1 1 calc R . . . .
C01N C 0.6128(11) 0.0930(4) 0.2644(4) 0.045(2) Uani 1 1 d . . . . .
H01N H 0.670128 0.087592 0.224843 0.054 Uiso 1 1 calc R . . . .
C01O C 0.2330(10) 0.2058(5) 0.5061(4) 0.047(2) Uani 1 1 d . . . . .
C01P C 0.4339(10) 0.5411(5) 0.3041(4) 0.043(2) Uani 1 1 d . . . . .
C01Q C 0.6000(11) 0.4126(6) 0.4546(4) 0.049(2) Uani 1 1 d . . . . .
C01R C -0.1873(10) 0.6319(5) 0.1979(3) 0.049(3) Uani 1 1 d . . . . .
H01J H -0.288257 0.613008 0.199379 0.059 Uiso 1 1 calc R . . . .
H01L H -0.196126 0.685757 0.194896 0.059 Uiso 1 1 calc R . . . .
F01S F 0.6360(11) 0.7346(4) 0.3020(6) 0.176(5) Uani 1 1 d . . . . .
C01T C 0.5884(9) 0.5289(5) 0.3915(4) 0.045(2) Uani 1 1 d . . . . .
H01T H 0.657410 0.547969 0.417984 0.054 Uiso 1 1 calc R . . . .
C01U C 0.5635(11) 0.0337(5) 0.2982(4) 0.047(2) Uani 1 1 d . . . . .
H01U H 0.587469 -0.013698 0.281981 0.056 Uiso 1 1 calc R . . . .
C01V C 0.3149(12) 0.0651(5) 0.4738(5) 0.057(3) Uani 1 1 d . . . . .
C01W C 0.1778(12) 0.2813(5) 0.5200(4) 0.059(3) Uani 1 1 d . . . . .
C01X C 0.6003(12) 0.3021(5) 0.5158(4) 0.061(3) Uani 1 1 d . . . . .
H01O H 0.522928 0.267543 0.529304 0.073 Uiso 1 1 calc R . . . .
H01P H 0.608823 0.335699 0.551374 0.073 Uiso 1 1 calc R . . . .
C01Y C 1.0072(11) 0.0519(6) 0.3734(5) 0.063(3) Uani 1 1 d . . . . .
H01Q H 1.100312 0.076418 0.360998 0.075 Uiso 1 1 calc R . . . .
H01R H 1.020493 0.025470 0.414321 0.075 Uiso 1 1 calc R . . . .
C01Z C 0.4287(12) -0.0191(5) 0.3960(5) 0.059(3) Uani 1 1 d . . . . .
H01Z H 0.447634 -0.067860 0.382264 0.071 Uiso 1 1 calc R . . . .
C020 C -0.2094(11) 0.6954(5) 0.0759(4) 0.050(3) Uani 1 1 d . . . . .
H020 H -0.284417 0.708357 0.108307 0.060 Uiso 1 1 calc R . . . .
C021 C 0.0975(12) 0.1458(5) 0.2088(4) 0.059(3) Uani 1 1 d . . . . .
C022 C 0.3556(12) -0.0062(5) 0.4524(5) 0.061(3) Uani 1 1 d . . . . .
H022 H 0.329844 -0.046492 0.479395 0.073 Uiso 1 1 calc R . . . .
C023 C 0.5310(11) 0.5711(5) 0.3442(4) 0.051(2) Uani 1 1 d . . . . .
H023 H 0.556607 0.620429 0.338514 0.061 Uiso 1 1 calc R . . . .
C024 C 0.8882(11) 0.1621(6) 0.4370(4) 0.057(3) Uani 1 1 d . . . . .
H02A H 0.906331 0.134105 0.476680 0.068 Uiso 1 1 calc R . . . .
H02B H 0.973689 0.193132 0.427166 0.068 Uiso 1 1 calc R . . . .
C025 C 0.7502(12) 0.2106(5) 0.4487(4) 0.059(3) Uani 1 1 d . . . . .
H02C H 0.736119 0.240078 0.409474 0.071 Uiso 1 1 calc R . . . .
H02D H 0.664583 0.179002 0.455327 0.071 Uiso 1 1 calc R . . . .
C026 C 0.1276(14) 0.3979(5) 0.4803(4) 0.070(4) Uani 1 1 d . . . . .
H02E H 0.206853 0.428264 0.493788 0.084 Uiso 1 1 calc R . . . .
H02F H 0.048310 0.397093 0.515435 0.084 Uiso 1 1 calc R . . . .
C027 C 0.8815(11) 0.1095(5) 0.3836(5) 0.059(3) Uani 1 1 d . . . . .
H02G H 0.875668 0.138295 0.343406 0.071 Uiso 1 1 calc R . . . .
H02H H 0.787585 0.084070 0.390777 0.071 Uiso 1 1 calc R . . . .
C028 C 0.1975(14) 0.1500(6) 0.5498(5) 0.074(3) Uani 1 1 d . . . . .
H028 H 0.146515 0.160347 0.589944 0.088 Uiso 1 1 calc R . . . .
C029 C 0.2378(13) 0.0807(6) 0.5332(5) 0.076(3) Uani 1 1 d . . . . .
H029 H 0.213787 0.041777 0.562052 0.091 Uiso 1 1 calc R . . . .
C02A C 0.7445(12) 0.2607(6) 0.5027(4) 0.066(3) Uani 1 1 d . . . . .
H02I H 0.823172 0.295991 0.494271 0.079 Uiso 1 1 calc R . . . .
H02J H 0.767514 0.232213 0.541593 0.079 Uiso 1 1 calc R . . . .
C02B C 0.9816(14) -0.0028(6) 0.3229(5) 0.079(3) Uani 1 1 d . . . . .
H02K H 0.883679 -0.023844 0.332931 0.095 Uiso 1 1 calc R . . . .
H02L H 0.978880 0.022765 0.281026 0.095 Uiso 1 1 calc R . . . .
F02C F 0.4297(16) 0.7531(5) 0.2565(7) 0.223(6) Uani 1 1 d . . . . .
F02E F 0.6340(17) 0.7989(5) 0.2124(5) 0.220(6) Uani 1 1 d . . . . .
C02G C 1.0997(18) -0.0637(7) 0.3181(7) 0.120(5) Uani 1 1 d . . . . .
H02M H 1.108564 -0.085798 0.361131 0.144 Uiso 1 1 calc R . . . .
H02N H 1.195853 -0.042615 0.304579 0.144 Uiso 1 1 calc R . . . .
C02H C 0.257(3) 0.1165(12) 0.1090(11) 0.061(6) Uiso 0.531(19) 1 d . . P A 1
H02O H 0.169843 0.104877 0.086062 0.073 Uiso 0.531(19) 1 calc R . P A 1
H02P H 0.296275 0.163918 0.094430 0.073 Uiso 0.531(19) 1 calc R . P A 1
C02I C 1.073(2) -0.1244(8) 0.2720(8) 0.135(6) Uani 1 1 d . U . . .
H02Q H 0.971922 -0.142086 0.281242 0.162 Uiso 1 1 calc R . . . .
H02R H 1.145615 -0.165869 0.277633 0.162 Uiso 1 1 calc R . . . .
C02J C 0.234(2) 0.1067(9) 0.1866(8) 0.052(6) Uiso 0.531(19) 1 d . . P A 1
C02M C 1.090(3) -0.0946(12) 0.2028(10) 0.171(8) Uani 1 1 d D U . . .
C2 C 0.871(4) -0.0729(18) 0.0796(15) 0.240(12) Uiso 1 1 d . . . . .
C3 C 0.802(6) 0.003(3) 0.095(2) 0.178(17) Uiso 0.531(19) 1 d . . P A 1
C0AA C 0.958(3) -0.083(2) 0.1771(17) 0.245(14) Uiso 1 1 d D . . . .
C14 C 0.365(3) 0.060(3) 0.111(2) 0.186(18) Uiso 0.531(19) 1 d D . P A 1
H14A H 0.326209 0.021579 0.085642 0.223 Uiso 0.531(19) 1 calc R . P A 1
H14B H 0.353035 0.041929 0.156106 0.223 Uiso 0.531(19) 1 calc R . P A 1
C96 C 0.685(5) 0.009(4) 0.083(4) 0.25(4) Uiso 0.531(19) 1 d D . P A 1
H96A H 0.653367 -0.040857 0.092386 0.298 Uiso 0.531(19) 1 calc R . P A 1
H96B H 0.697963 0.012561 0.036106 0.298 Uiso 0.531(19) 1 calc R . P A 1
C35 C 0.534(3) 0.0530(13) 0.0952(11) 0.076(7) Uiso 0.531(19) 1 d D . P A 1
H35A H 0.563921 0.086756 0.127464 0.091 Uiso 0.531(19) 1 calc R . P A 1
H35B H 0.537721 0.082667 0.055229 0.091 Uiso 0.531(19) 1 calc R . P A 1
C1 C 0.122(3) 0.1126(14) 0.1439(13) 0.086(9) Uiso 0.469(19) 1 d . . P A 2
C6 C 0.458(5) 0.1076(18) 0.0922(19) 0.145(14) Uiso 0.469(19) 1 d D . P A 2
H6A H 0.458777 0.119446 0.046031 0.174 Uiso 0.469(19) 1 calc R . P A 2
H6B H 0.538464 0.131943 0.111412 0.174 Uiso 0.469(19) 1 calc R . P A 2
C8 C 0.704(12) -0.080(4) 0.107(5) 0.37(5) Uiso 0.469(19) 1 d D . P A 2
C21 C 0.303(5) 0.124(2) 0.1279(18) 0.115(14) Uiso 0.469(19) 1 d . . P A 2
H21A H 0.297239 0.177531 0.120162 0.138 Uiso 0.469(19) 1 calc R . P A 2
H21B H 0.334207 0.118920 0.172024 0.138 Uiso 0.469(19) 1 calc R . P A 2
C34 C 0.461(6) 0.0251(19) 0.106(2) 0.174(19) Uiso 0.469(19) 1 d D . P A 2
H34A H 0.427544 0.015757 0.151424 0.208 Uiso 0.469(19) 1 calc R . P A 2
H34B H 0.393489 0.001498 0.078980 0.208 Uiso 0.469(19) 1 calc R . P A 2
C46 C 0.620(6) -0.007(2) 0.093(2) 0.135(16) Uiso 0.469(19) 1 d D . P A 2
H46A H 0.681697 0.029615 0.111052 0.162 Uiso 0.469(19) 1 calc R . P A 2
H46B H 0.637977 -0.000481 0.045839 0.162 Uiso 0.469(19) 1 calc R . P A 2
C19 C 0.949(11) -0.121(5) 0.142(5) 0.32(5) Uiso 0.469(19) 1 d . . P A 2
C11 C 0.986(6) -0.056(3) 0.101(3) 0.21(2) Uiso 0.531(19) 1 d . . P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Na01 O007 2.673(7) . ?
Na01 O009 2.692(6) . ?
Na01 O00A 2.729(6) . ?
Na01 O00C 2.685(7) . ?
Na01 N00D 2.471(7) . ?
Na01 N00F 2.501(7) . ?
Na01 N00G 2.481(6) . ?
Na01 N00H 2.547(7) . ?
P02 F00P 1.570(8) . ?
P02 F00V 1.562(8) . ?
P02 F01I 1.547(9) . ?
P02 F01S 1.525(8) . ?
P02 F02C 1.580(11) . ?
P02 F02E 1.586(11) . ?
O003 C00O 1.376(8) . ?
O003 C01J 1.431(9) . ?
O004 C00Q 1.383(9) . ?
O004 C00X 1.412(9) . ?
O005 C00M 1.373(8) . ?
O005 C01C 1.427(10) . ?
O006 C00N 1.341(9) . ?
O006 C01L 1.476(10) . ?
O007 C00N 1.208(9) . ?
O009 C01Q 1.335(11) . ?
O009 C01X 1.481(9) . ?
O00A C00Z 1.203(8) . ?
O00B C019 1.363(9) . ?
O00B C01R 1.453(9) . ?
O00C C01W 1.321(10) . ?
O00C C026 1.430(9) . ?
N00D C00J 1.333(10) . ?
N00D C00K 1.336(10) . ?
O00E C00Z 1.343(9) . ?
O00E C021 1.460(10) . ?
N00F C00T 1.363(9) . ?
N00F C00U 1.329(10) . ?
N00G C00R 1.359(10) . ?
N00G C00Y 1.333(10) . ?
N00H C018 1.358(10) . ?
N00H C01O 1.328(10) . ?
O00I C01Q 1.213(10) . ?
C00J C018 1.462(11) . ?
C00J C01H 1.417(11) . ?
C00K C00N 1.473(11) . ?
C00K C01N 1.402(11) . ?
C00L H00L 0.9500 . ?
C00L C00O 1.381(11) . ?
C00L C012 1.397(10) . ?
C00M C013 1.387(11) . ?
C00M C01B 1.389(11) . ?
C00O C014 1.386(11) . ?
C00Q C016 1.357(10) . ?
C00Q C019 1.413(11) . ?
C00R C00T 1.437(11) . ?
C00R C00W 1.416(10) . ?
C00S H00S 0.9500 . ?
C00S C00Y 1.403(10) . ?
C00S C011 1.364(11) . ?
C00T C01P 1.412(12) . ?
C00U C01Q 1.482(12) . ?
C00U C01T 1.414(12) . ?
C00W C011 1.392(11) . ?
C00W C01E 1.415(11) . ?
C00X H00A 0.9900 . ?
C00X H00B 0.9900 . ?
C00X C01J 1.508(10) . ?
C00Y C00Z 1.495(12) . ?
O010 C01W 1.208(10) . ?
C011 H011 0.9500 . ?
C012 H012 0.9500 . ?
C012 C015 1.380(11) . ?
C013 H013 0.9500 . ?
C013 C01G 1.376(10) . ?
C014 H014 0.9500 . ?
C014 C01D 1.384(11) . ?
C015 C01D 1.400(12) . ?
C015 C01L 1.509(11) . ?
C016 H016 0.9500 . ?
C016 C01M 1.397(11) . ?
C017 H017 0.9500 . ?
C017 C01A 1.369(12) . ?
C017 C01B 1.373(10) . ?
C018 C01V 1.402(12) . ?
C019 C020 1.377(11) . ?
C01A C01G 1.380(12) . ?
C01A C026 1.517(10) . ?
C01B H01B 0.9500 . ?
C01C H01A 0.9900 . ?
C01C H01C 0.9900 . ?
C01C C01R 1.513(10) . ?
C01D H01D 0.9500 . ?
C01E H01E 0.9500 . ?
C01E C01F 1.340(12) . ?
C01F H01F 0.9500 . ?
C01F C01P 1.423(11) . ?
C01G H01G 0.9500 . ?
C01H C01U 1.382(12) . ?
C01H C01Z 1.451(13) . ?
C01J H01H 0.9900 . ?
C01J H01I 0.9900 . ?
C01K H01K 0.9500 . ?
C01K C01M 1.372(12) . ?
C01K C020 1.387(11) . ?
C01M H01M 0.9500 . ?
C01N H01N 0.9500 . ?
C01N C01U 1.364(12) . ?
C01O C01W 1.478(12) . ?
C01O C028 1.395(13) . ?
C01P C023 1.400(12) . ?
C01R H01J 0.9900 . ?
C01R H01L 0.9900 . ?
C01T H01T 0.9500 . ?
C01T C023 1.363(11) . ?
C01U H01U 0.9500 . ?
C01V C022 1.415(13) . ?
C01V C029 1.412(14) . ?
C01X H01O 0.9900 . ?
C01X H01P 0.9900 . ?
C01X C02A 1.485(13) . ?
C01Y H01Q 0.9900 . ?
C01Y H01R 0.9900 . ?
C01Y C027 1.518(13) . ?
C01Y C02B 1.516(14) . ?
C01Z H01Z 0.9500 . ?
C01Z C022 1.334(13) . ?
C020 H020 0.9500 . ?
C021 C02J 1.45(2) . ?
C021 C1 1.50(3) . ?
C022 H022 0.9500 . ?
C023 H023 0.9500 . ?
C024 H02A 0.9900 . ?
C024 H02B 0.9900 . ?
C024 C025 1.503(13) . ?
C024 C027 1.503(12) . ?
C025 H02C 0.9900 . ?
C025 H02D 0.9900 . ?
C025 C02A 1.473(12) . ?
C026 H02E 0.9900 . ?
C026 H02F 0.9900 . ?
C027 H02G 0.9900 . ?
C027 H02H 0.9900 . ?
C028 H028 0.9500 . ?
C028 C029 1.351(14) . ?
C029 H029 0.9500 . ?
C02A H02I 0.9900 . ?
C02A H02J 0.9900 . ?
C02B H02K 0.9900 . ?
C02B H02L 0.9900 . ?
C02B C02G 1.506(16) . ?
C02G H02M 0.9900 . ?
C02G H02N 0.9900 . ?
C02G C02I 1.531(18) . ?
C02H H02O 0.9900 . ?
C02H H02P 0.9900 . ?
C02H C02J 1.64(3) . ?
C02H C14 1.39(4) . ?
C02I H02Q 0.9900 . ?
C02I H02R 0.9900 . ?
C02I C02M 1.54(2) . ?
C02M C0AA 1.358(18) . ?
C02M C19 1.97(10) . ?
C2 C3 1.54(5) . ?
C2 C8 1.59(11) . ?
C2 C19 1.73(9) . ?
C2 C11 1.22(5) . ?
C3 C96 1.10(6) . ?
C3 C11 1.95(7) . ?
C0AA C19 1.05(9) . ?
C0AA C11 1.67(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C35 1.540(19) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C96 C35 1.55(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C1 C21 1.67(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C21 1.55(5) . ?
C6 C34 1.54(2) . ?
C8 C46 1.54(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C46 1.53(2) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O007 Na01 O009 89.6(2) . . ?
O007 Na01 O00A 98.0(2) . . ?
O007 Na01 O00C 165.6(2) . . ?
O009 Na01 O00A 167.3(2) . . ?
O00C Na01 O009 76.8(2) . . ?
O00C Na01 O00A 96.2(2) . . ?
N00D Na01 O007 63.3(2) . . ?
N00D Na01 O009 105.7(2) . . ?
N00D Na01 O00A 69.4(2) . . ?
N00D Na01 O00C 124.8(2) . . ?
N00D Na01 N00F 139.8(3) . . ?
N00D Na01 N00G 114.2(2) . . ?
N00D Na01 N00H 65.2(2) . . ?
N00F Na01 O007 78.0(2) . . ?
N00F Na01 O009 61.7(2) . . ?
N00F Na01 O00A 129.7(2) . . ?
N00F Na01 O00C 91.1(2) . . ?
N00F Na01 N00H 142.5(2) . . ?
N00G Na01 O007 80.9(2) . . ?
N00G Na01 O009 128.5(2) . . ?
N00G Na01 O00A 63.2(2) . . ?
N00G Na01 O00C 103.6(2) . . ?
N00G Na01 N00F 66.8(2) . . ?
N00G Na01 N00H 138.4(3) . . ?
N00H Na01 O007 125.3(2) . . ?
N00H Na01 O009 87.2(2) . . ?
N00H Na01 O00A 80.1(2) . . ?
N00H Na01 O00C 59.8(2) . . ?
F00P P02 F02C 179.2(6) . . ?
F00P P02 F02E 92.2(7) . . ?
F00V P02 F00P 89.8(4) . . ?
F00V P02 F02C 89.5(6) . . ?
F00V P02 F02E 89.4(6) . . ?
F01I P02 F00P 88.2(5) . . ?
F01I P02 F00V 90.8(5) . . ?
F01I P02 F02C 91.6(7) . . ?
F01I P02 F02E 179.6(7) . . ?
F01S P02 F00P 92.3(5) . . ?
F01S P02 F00V 177.9(6) . . ?
F01S P02 F01I 89.8(6) . . ?
F01S P02 F02C 88.4(6) . . ?
F01S P02 F02E 90.1(6) . . ?
F02C P02 F02E 88.1(8) . . ?
C00O O003 C01J 116.0(6) . . ?
C00Q O004 C00X 115.0(5) . . ?
C00M O005 C01C 114.9(6) . . ?
C00N O006 C01L 115.0(7) . . ?
C00N O007 Na01 110.9(5) . . ?
C01Q O009 Na01 119.9(5) . . ?
C01Q O009 C01X 115.1(7) . . ?
C01X O009 Na01 125.0(5) . . ?
C00Z O00A Na01 112.4(5) . . ?
C019 O00B C01R 117.1(6) . . ?
C01W O00C Na01 120.6(5) . . ?
C01W O00C C026 114.7(6) . . ?
C026 O00C Na01 121.2(6) . . ?
C00J N00D Na01 121.0(5) . . ?
C00J N00D C00K 117.7(7) . . ?
C00K N00D Na01 120.0(5) . . ?
C00Z O00E C021 115.4(6) . . ?
C00T N00F Na01 117.3(5) . . ?
C00U N00F Na01 125.3(5) . . ?
C00U N00F C00T 117.4(7) . . ?
C00R N00G Na01 118.7(5) . . ?
C00Y N00G Na01 123.7(5) . . ?
C00Y N00G C00R 117.6(6) . . ?
C018 N00H Na01 117.5(5) . . ?
C01O N00H Na01 125.2(6) . . ?
C01O N00H C018 117.3(7) . . ?
N00D C00J C018 116.9(7) . . ?
N00D C00J C01H 123.8(8) . . ?
C01H C00J C018 119.2(8) . . ?
N00D C00K C00N 113.5(7) . . ?
N00D C00K C01N 122.9(8) . . ?
C01N C00K C00N 123.5(8) . . ?
C00O C00L H00L 120.3 . . ?
C00O C00L C012 119.5(8) . . ?
C012 C00L H00L 120.3 . . ?
O005 C00M C013 116.3(7) . . ?
O005 C00M C01B 123.9(8) . . ?
C013 C00M C01B 119.8(7) . . ?
O006 C00N C00K 112.3(7) . . ?
O007 C00N O006 123.1(8) . . ?
O007 C00N C00K 124.6(8) . . ?
O003 C00O C00L 115.3(7) . . ?
O003 C00O C014 124.6(7) . . ?
C00L C00O C014 120.0(7) . . ?
O004 C00Q C019 115.2(6) . . ?
C016 C00Q O004 125.0(7) . . ?
C016 C00Q C019 119.9(7) . . ?
N00G C00R C00T 118.1(7) . . ?
N00G C00R C00W 122.0(7) . . ?
C00W C00R C00T 119.9(7) . . ?
C00Y C00S H00S 120.9 . . ?
C011 C00S H00S 120.9 . . ?
C011 C00S C00Y 118.2(8) . . ?
N00F C00T C00R 119.2(7) . . ?
N00F C00T C01P 123.0(7) . . ?
C01P C00T C00R 117.9(7) . . ?
N00F C00U C01Q 118.2(8) . . ?
N00F C00U C01T 123.1(8) . . ?
C01T C00U C01Q 118.7(8) . . ?
C00R C00W C01E 119.3(8) . . ?
C011 C00W C00R 118.0(7) . . ?
C011 C00W C01E 122.6(7) . . ?
O004 C00X H00A 109.9 . . ?
O004 C00X H00B 109.9 . . ?
O004 C00X C01J 108.7(6) . . ?
H00A C00X H00B 108.3 . . ?
C01J C00X H00A 109.9 . . ?
C01J C00X H00B 109.9 . . ?
N00G C00Y C00S 123.8(7) . . ?
N00G C00Y C00Z 113.4(7) . . ?
C00S C00Y C00Z 122.8(7) . . ?
O00A C00Z O00E 124.3(8) . . ?
O00A C00Z C00Y 124.9(7) . . ?
O00E C00Z C00Y 110.8(7) . . ?
C00S C011 C00W 120.1(7) . . ?
C00S C011 H011 119.9 . . ?
C00W C011 H011 119.9 . . ?
C00L C012 H012 119.4 . . ?
C015 C012 C00L 121.1(8) . . ?
C015 C012 H012 119.4 . . ?
C00M C013 H013 120.4 . . ?
C01G C013 C00M 119.1(8) . . ?
C01G C013 H013 120.4 . . ?
C00O C014 H014 119.9 . . ?
C01D C014 C00O 120.3(8) . . ?
C01D C014 H014 119.9 . . ?
C012 C015 C01D 118.7(7) . . ?
C012 C015 C01L 119.8(8) . . ?
C01D C015 C01L 121.3(8) . . ?
C00Q C016 H016 119.7 . . ?
C00Q C016 C01M 120.5(8) . . ?
C01M C016 H016 119.7 . . ?
C01A C017 H017 119.3 . . ?
C01A C017 C01B 121.3(8) . . ?
C01B C017 H017 119.3 . . ?
N00H C018 C00J 117.8(8) . . ?
N00H C018 C01V 123.3(8) . . ?
C01V C018 C00J 118.9(8) . . ?
O00B C019 C00Q 116.3(7) . . ?
O00B C019 C020 124.2(8) . . ?
C020 C019 C00Q 119.5(7) . . ?
C017 C01A C01G 118.7(7) . . ?
C017 C01A C026 118.7(8) . . ?
C01G C01A C026 122.5(8) . . ?
C00M C01B H01B 120.2 . . ?
C017 C01B C00M 119.6(8) . . ?
C017 C01B H01B 120.2 . . ?
O005 C01C H01A 110.1 . . ?
O005 C01C H01C 110.1 . . ?
O005 C01C C01R 108.2(7) . . ?
H01A C01C H01C 108.4 . . ?
C01R C01C H01A 110.1 . . ?
C01R C01C H01C 110.1 . . ?
C014 C01D C015 120.4(8) . . ?
C014 C01D H01D 119.8 . . ?
C015 C01D H01D 119.8 . . ?
C00W C01E H01E 119.2 . . ?
C01F C01E C00W 121.6(8) . . ?
C01F C01E H01E 119.2 . . ?
C01E C01F H01F 119.7 . . ?
C01E C01F C01P 120.5(8) . . ?
C01P C01F H01F 119.7 . . ?
C013 C01G C01A 121.4(8) . . ?
C013 C01G H01G 119.3 . . ?
C01A C01G H01G 119.3 . . ?
C00J C01H C01Z 119.0(8) . . ?
C01U C01H C00J 116.0(8) . . ?
C01U C01H C01Z 125.0(9) . . ?
O003 C01J C00X 108.9(6) . . ?
O003 C01J H01H 109.9 . . ?
O003 C01J H01I 109.9 . . ?
C00X C01J H01H 109.9 . . ?
C00X C01J H01I 109.9 . . ?
H01H C01J H01I 108.3 . . ?
C01M C01K H01K 119.7 . . ?
C01M C01K C020 120.6(8) . . ?
C020 C01K H01K 119.7 . . ?
O006 C01L C015 111.2(7) . . ?
C016 C01M H01M 120.2 . . ?
C01K C01M C016 119.6(8) . . ?
C01K C01M H01M 120.2 . . ?
C00K C01N H01N 121.0 . . ?
C01U C01N C00K 118.0(8) . . ?
C01U C01N H01N 121.0 . . ?
N00H C01O C01W 116.7(8) . . ?
N00H C01O C028 123.9(9) . . ?
C028 C01O C01W 119.3(9) . . ?
C00T C01P C01F 120.7(8) . . ?
C023 C01P C00T 117.7(8) . . ?
C023 C01P C01F 121.6(8) . . ?
O009 C01Q C00U 114.7(8) . . ?
O00I C01Q O009 122.4(9) . . ?
O00I C01Q C00U 122.8(9) . . ?
O00B C01R C01C 107.3(6) . . ?
O00B C01R H01J 110.3 . . ?
O00B C01R H01L 110.3 . . ?
C01C C01R H01J 110.3 . . ?
C01C C01R H01L 110.3 . . ?
H01J C01R H01L 108.5 . . ?
C00U C01T H01T 120.4 . . ?
C023 C01T C00U 119.2(8) . . ?
C023 C01T H01T 120.4 . . ?
C01H C01U H01U 119.3 . . ?
C01N C01U C01H 121.4(8) . . ?
C01N C01U H01U 119.3 . . ?
C018 C01V C022 119.8(9) . . ?
C018 C01V C029 116.1(9) . . ?
C029 C01V C022 124.1(10) . . ?
O00C C01W C01O 113.2(7) . . ?
O010 C01W O00C 124.1(9) . . ?
O010 C01W C01O 122.7(9) . . ?
O009 C01X H01O 109.1 . . ?
O009 C01X H01P 109.1 . . ?
O009 C01X C02A 112.4(8) . . ?
H01O C01X H01P 107.9 . . ?
C02A C01X H01O 109.1 . . ?
C02A C01X H01P 109.1 . . ?
H01Q C01Y H01R 107.7 . . ?
C027 C01Y H01Q 108.8 . . ?
C027 C01Y H01R 108.8 . . ?
C02B C01Y H01Q 108.8 . . ?
C02B C01Y H01R 108.8 . . ?
C02B C01Y C027 113.7(8) . . ?
C01H C01Z H01Z 119.9 . . ?
C022 C01Z C01H 120.3(9) . . ?
C022 C01Z H01Z 119.9 . . ?
C019 C020 C01K 119.9(8) . . ?
C019 C020 H020 120.1 . . ?
C01K C020 H020 120.1 . . ?
O00E C021 C1 107.8(12) . . ?
C02J C021 O00E 107.8(11) . . ?
C01V C022 H022 118.7 . . ?
C01Z C022 C01V 122.7(9) . . ?
C01Z C022 H022 118.7 . . ?
C01P C023 H023 120.2 . . ?
C01T C023 C01P 119.6(8) . . ?
C01T C023 H023 120.2 . . ?
H02A C024 H02B 107.6 . . ?
C025 C024 H02A 108.7 . . ?
C025 C024 H02B 108.7 . . ?
C025 C024 C027 114.3(8) . . ?
C027 C024 H02A 108.7 . . ?
C027 C024 H02B 108.7 . . ?
C024 C025 H02C 107.9 . . ?
C024 C025 H02D 107.9 . . ?
H02C C025 H02D 107.2 . . ?
C02A C025 C024 117.6(8) . . ?
C02A C025 H02C 107.9 . . ?
C02A C025 H02D 107.9 . . ?
O00C C026 C01A 111.9(6) . . ?
O00C C026 H02E 109.2 . . ?
O00C C026 H02F 109.2 . . ?
C01A C026 H02E 109.2 . . ?
C01A C026 H02F 109.2 . . ?
H02E C026 H02F 107.9 . . ?
C01Y C027 H02G 107.8 . . ?
C01Y C027 H02H 107.8 . . ?
C024 C027 C01Y 118.2(8) . . ?
C024 C027 H02G 107.8 . . ?
C024 C027 H02H 107.8 . . ?
H02G C027 H02H 107.1 . . ?
C01O C028 H028 121.0 . . ?
C029 C028 C01O 118.0(10) . . ?
C029 C028 H028 121.0 . . ?
C01V C029 H029 119.4 . . ?
C028 C029 C01V 121.2(10) . . ?
C028 C029 H029 119.4 . . ?
C01X C02A H02I 108.5 . . ?
C01X C02A H02J 108.5 . . ?
C025 C02A C01X 115.1(8) . . ?
C025 C02A H02I 108.5 . . ?
C025 C02A H02J 108.5 . . ?
H02I C02A H02J 107.5 . . ?
C01Y C02B H02K 109.0 . . ?
C01Y C02B H02L 109.0 . . ?
H02K C02B H02L 107.8 . . ?
C02G C02B C01Y 113.0(10) . . ?
C02G C02B H02K 109.0 . . ?
C02G C02B H02L 109.0 . . ?
C02B C02G H02M 108.4 . . ?
C02B C02G H02N 108.4 . . ?
C02B C02G C02I 115.5(13) . . ?
H02M C02G H02N 107.5 . . ?
C02I C02G H02M 108.4 . . ?
C02I C02G H02N 108.4 . . ?
H02O C02H H02P 111.4 . . ?
C02J C02H H02O 114.3 . . ?
C02J C02H H02P 114.3 . . ?
C14 C02H H02O 114.3 . . ?
C14 C02H H02P 114.3 . . ?
C14 C02H C02J 86(2) . . ?
C02G C02I H02Q 109.8 . . ?
C02G C02I H02R 109.8 . . ?
C02G C02I C02M 109.4(14) . . ?
H02Q C02I H02R 108.2 . . ?
C02M C02I H02Q 109.8 . . ?
C02M C02I H02R 109.8 . . ?
C021 C02J C02H 108.8(13) . . ?
C02I C02M C19 119(3) . . ?
C0AA C02M C02I 112(3) . . ?
C0AA C02M C19 30(3) . . ?
C8 C2 C19 96(4) . . ?
C11 C2 C3 89(4) . . ?
C2 C3 C11 39(2) . . ?
C96 C3 C2 112(6) . . ?
C96 C3 C11 151(6) . . ?
C02M C0AA C11 109(3) . . ?
C19 C0AA C02M 109(6) . . ?
C02H C14 H14A 103.5 . . ?
C02H C14 H14B 103.5 . . ?
C02H C14 C35 135(4) . . ?
H14A C14 H14B 105.3 . . ?
C35 C14 H14A 103.5 . . ?
C35 C14 H14B 103.5 . . ?
C3 C96 H96A 100.4 . . ?
C3 C96 H96B 100.3 . . ?
C3 C96 C35 146(8) . . ?
H96A C96 H96B 104.3 . . ?
C35 C96 H96A 100.4 . . ?
C35 C96 H96B 100.3 . . ?
C14 C35 C96 154(4) . . ?
C14 C35 H35A 98.1 . . ?
C14 C35 H35B 98.1 . . ?
C96 C35 H35A 98.1 . . ?
C96 C35 H35B 98.1 . . ?
H35A C35 H35B 103.7 . . ?
C021 C1 C21 101(2) . . ?
H6A C6 H6B 110.1 . . ?
C21 C6 H6A 112.6 . . ?
C21 C6 H6B 112.6 . . ?
C34 C6 H6A 112.6 . . ?
C34 C6 H6B 112.6 . . ?
C34 C6 C21 96(3) . . ?
C46 C8 C2 107(7) . . ?
C1 C21 H21A 97.9 . . ?
C1 C21 H21B 97.9 . . ?
C6 C21 C1 154(3) . . ?
C6 C21 H21A 97.9 . . ?
C6 C21 H21B 97.9 . . ?
H21A C21 H21B 103.7 . . ?
C6 C34 H34A 109.9 . . ?
C6 C34 H34B 109.9 . . ?
H34A C34 H34B 108.3 . . ?
C46 C34 C6 109(4) . . ?
C46 C34 H34A 109.9 . . ?
C46 C34 H34B 109.9 . . ?
C8 C46 H46A 103.3 . . ?
C8 C46 H46B 103.3 . . ?
C34 C46 C8 135(6) . . ?
C34 C46 H46A 103.3 . . ?
C34 C46 H46B 103.3 . . ?
H46A C46 H46B 105.2 . . ?
C2 C19 C02M 132(6) . . ?
C0AA C19 C02M 41(4) . . ?
C0AA C19 C2 105(7) . . ?
C2 C11 C3 52(3) . . ?
C2 C11 C0AA 101(4) . . ?
C0AA C11 C3 98(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_THETM01_CATN                
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: Caused due to poor crystal quality resulting in
very few spots at higher Bragg's angles. The situation did not
improve even after recrystallisation and fresh data collection.
;
_vrf_PLAT029_CATN                
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.947 Why?  
RESPONSE: Caused due to poor crystal quality. The situation did not
improve even after recrystallisation and fresh data collection.
;
_vrf_PLAT084_CATN                
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.37 Report
RESPONSE: Caused due to poor crystal quality. The situation did not
improve even after recrystallisation and fresh data collection.
;
_vrf_PLAT201_CATN                
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         10 Report
RESPONSE: Few disordered atoms are kept isotropic as 
anisotropic refinement does not 
improve data statistics.
;
_vrf_PLAT220_CATN                
;
PROBLEM: Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range       10.0 Ratio 
RESPONSE: because of presence of large amount of disorder in the 
space.Dynamically disordered side-chains (that are tethered 
to a relatively rigid backbone) 
may exhibit such unusual ratios
;
_vrf_PLAT260_CATN                
;
PROBLEM: Large Average Ueq of Residue Including       P02      0.160 Check 
RESPONSE: because of presence of large amount of disorder in the 
space.Dynamically disordered side-chains (that are tethered 
to a relatively rigid backbone) 
may exhibit such unusual ratios
;
_vrf_PLAT340_CATN                
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01352 Ang.  
RESPONSE: We tried our best to collect the diffraction data and
refine the structure. Still, the poor crystal quality and a large number of
nonmetalllic atoms result in low Bond Precision on C-C Bonds.
;
# end Validation Reply Form
