# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2018

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1856409'
_audit_update_record             
;
2018-07-17 deposited with the CCDC.
2018-09-14 downloaded from the CCDC.
;
_audit_creation_date             2018-07-17
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            1
_chemical_name_systematic        .
_chemical_formula_moiety         'C114 H108 N16 O12'
_chemical_formula_sum            'C114 H108 N16 O12'
_chemical_formula_weight         1894.16
_chemical_melting_point          'Not measured'
_chemical_oxdiff_formula         chno
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   26.0567(5)
_cell_length_b                   14.2086(3)
_cell_length_c                   28.6868(6)
_cell_angle_alpha                90
_cell_angle_beta                 94.091(2)
_cell_angle_gamma                90
_cell_volume                     10593.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9217
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      70.6850
_cell_measurement_theta_min      4.3780
_shelx_estimated_absorpt_T_max   .
_shelx_estimated_absorpt_T_min   .
_exptl_absorpt_coefficient_mu    0.632
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90335
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_density_meas      'Not measured'
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4000
_exptl_crystal_recrystallization_method 'slow evaporation'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   .
_exptl_transmission_factor_min   .
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            34160
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.900
_diffrn_reflns_theta_min         3.545
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     25.00  98.00   1.00   10.00    --   40.84-125.00 -30.00   73
  2  ω     25.00 134.00   1.00   25.00    --  102.39 -77.00 -30.00  109
  3  ω     72.00 147.00   1.00   25.00    --  102.39  30.00  90.00   75
  4  ω     94.00 177.00   1.00   25.00    --  102.39 125.00   0.00   83
  5  ω     72.00 176.00   1.00   25.00    --  102.39  61.00 120.00  104
  6  ω   -115.00 -13.00   1.00   10.00    --  -40.84 -57.00 150.00  102
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0323272000
_diffrn_orient_matrix_UB_12      0.0845554000
_diffrn_orient_matrix_UB_13      0.0186158000
_diffrn_orient_matrix_UB_21      -0.0497254000
_diffrn_orient_matrix_UB_22      0.0562999000
_diffrn_orient_matrix_UB_23      0.0059268000
_diffrn_orient_matrix_UB_31      -0.0015351000
_diffrn_orient_matrix_UB_32      -0.0377942000
_diffrn_orient_matrix_UB_33      0.0501400000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14107
_reflns_number_total             19489
_reflns_odcompleteness_completeness 98.54
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     64.99
_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       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1291
_refine_ls_number_reflns         19489
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0576
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0757P)²+5.3557P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1504
_refine_ls_wR_factor_ref         0.1668
_refine_special_details          
;
 all nonhydrogen atoms were refined anisotropically. Hydrogen atoms were placed at calculated positions using the riding model and refined isotropically. The instructions AFIX 23 and AFIX 43 were used for the hydrogen atoms on the secondary -CH2- and the aromatic C-H, respectively, with the parameter of Uiso = 1.2 Ueq. A satisfactory disorder model for the solvent moleculeswas not found, therefore the OLEX2 Solvent Mask routine (similar to PLATON/SQUEEZE) was used to mask out the disordered density.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C02U(H02c,H02h), C02W(H02k,H02l), C034(H03a,H03b), C037(H03c,H03d), C03D(H03g,
 H03h), C03G(H03j,H03k), C03H(H03l,H03m), C03J(H03o,H03p), C03M(H03s,H03t),
 C03N(H03u,H03v), C03O(H03w,H03x), C03P(H03y,H), C03R(H03z,Ha), C03S(H03,Hb),
 C03T(H0aa,Hc), C03U(H1aa,Hd), C03V(H2aa,He), C03W(H3aa,Hf), C03X(H4aa,Hg),
 C03Z(H6aa,Hh), C040(H04a,H04b), C042(H04c,H04d), C043(H04e,H04f), C044(H04g,
 H04h)
2.b Aromatic/amide H refined with riding coordinates:
 C012(H012), C014(H014), C015(H015), C01B(H01B), C01D(H01D), C01I(H01I),
 C01L(H01L), C01M(H01M), C01Q(H01Q), C01U(H01U), C01V(H01V), C01X(H01X),
 C01Y(H01Y), C01Z(H01Z), C022(H022), C023(H023), C024(H024), C026(H026),
 C027(H027), C02A(H02A), C02B(H02B), C02D(H02D), C02E(H02E), C02F(H02F),
 C02G(H02G), C02I(H02I), C02J(H02J), C02M(H02M), C02O(H02O), C02P(H02P),
 C02Q(H02Q), C02R(H02R), C02T(H02T), C02V(H02V), C02X(H02X), C02Y(H02Y),
 C032(H032), C033(H033), C036(H036), C039(H039), C03A(H03e), C03C(H03f),
 C03F(H03i), C03I(H03n), C03K(H03q), C03L(H03r), C03Y(H5aa), C041(H041)
2.c Idealised tetrahedral OH refined as rotating group:
 O004(H004), O005(H005), O006(H006), O007(H007), O008(H008), O009(H009),
 O00A(H00A), O00B(H00B), O00C(H00C), O00D(H00D), O00F(H00F), O00H(H00H)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
O004 O 0.15853(8) 0.34526(15) 0.16493(6) 0.0476(5) Uani 1 1 d . . . . .
H004 H 0.1806 0.3040 0.1663 0.071 Uiso 1 1 calc GR . . . .
O005 O 0.31001(8) -0.23508(14) 0.55010(7) 0.0476(5) Uani 1 1 d . . . . .
H005 H 0.2850 -0.2488 0.5324 0.071 Uiso 1 1 calc GR . . . .
O006 O 0.23205(8) -0.08622(14) 0.29371(7) 0.0481(5) Uani 1 1 d . . . . .
H006 H 0.2590 -0.0877 0.2806 0.072 Uiso 1 1 calc GR . . . .
O007 O 0.15403(8) 0.77349(13) 0.33122(8) 0.0493(5) Uani 1 1 d . . . . .
H007 H 0.1845 0.7665 0.3267 0.074 Uiso 1 1 calc GR . . . .
O008 O 0.24738(9) 0.58722(14) 0.55406(7) 0.0521(5) Uani 1 1 d . . . . .
H008 H 0.2518 0.5684 0.5811 0.078 Uiso 1 1 calc GR . . . .
O009 O 0.32905(9) 0.44546(17) 0.25918(7) 0.0562(6) Uani 1 1 d . . . . .
H009 H 0.3555 0.4756 0.2653 0.084 Uiso 1 1 calc GR . . . .
O00A O -0.03311(8) 0.00334(15) 0.38173(8) 0.0552(6) Uani 1 1 d . . . . .
H00A H -0.0152 -0.0240 0.4021 0.083 Uiso 1 1 calc GR . . . .
O00B O 0.00524(9) 0.37100(17) 0.54730(7) 0.0538(5) Uani 1 1 d . . . . .
H00B H 0.0302 0.3817 0.5655 0.081 Uiso 1 1 calc GR . . . .
O00C O 0.11782(9) 0.10902(16) 0.58005(8) 0.0560(5) Uani 1 1 d . . . . .
H00C H 0.1210 0.0530 0.5865 0.084 Uiso 1 1 calc GR . . . .
O00D O 0.50157(8) 0.49709(15) 0.43749(8) 0.0545(5) Uani 1 1 d . . . . .
H00D H 0.4801 0.5393 0.4354 0.082 Uiso 1 1 calc GR . . . .
O00F O 0.48862(8) 0.04302(18) 0.30858(8) 0.0571(6) Uani 1 1 d . . . . .
H00F H 0.4757 0.0812 0.2898 0.086 Uiso 1 1 calc GR . . . .
N00G N 0.24284(8) -0.21560(16) 0.47729(8) 0.0397(5) Uani 1 1 d . . . . .
O00H O 0.35827(11) 0.2425(2) 0.69332(8) 0.0715(7) Uani 1 1 d . . . . .
H00H H 0.3290 0.2240 0.6969 0.107 Uiso 1 1 calc GR . . . .
N00I N 0.24062(9) 0.68251(17) 0.32473(8) 0.0432(5) Uani 1 1 d . . . . .
N00K N 0.13033(9) -0.18947(16) 0.50569(8) 0.0402(5) Uani 1 1 d . . . . .
N00L N 0.04029(8) -0.01342(17) 0.44942(8) 0.0413(5) Uani 1 1 d . . . . .
N00M N 0.32317(9) -0.03545(16) 0.27338(8) 0.0432(5) Uani 1 1 d . . . . .
N00N N 0.21152(9) 0.20175(17) 0.20090(8) 0.0434(5) Uani 1 1 d . . . . .
N00O N 0.09925(9) 0.42492(17) 0.57384(8) 0.0442(5) Uani 1 1 d . . . . .
N00P N 0.16176(10) -0.05689(17) 0.58054(8) 0.0462(6) Uani 1 1 d . . . . .
N00Q N 0.37734(9) 0.69009(17) 0.36897(9) 0.0472(6) Uani 1 1 d . . . . .
N00R N 0.27136(10) 0.47292(18) 0.62002(8) 0.0481(6) Uani 1 1 d . . . . .
N00S N 0.34830(9) 0.12596(19) 0.21021(8) 0.0475(6) Uani 1 1 d . . . . .
N00T N 0.43623(9) 0.18714(19) 0.28027(9) 0.0515(6) Uani 1 1 d . . . . .
N00V N 0.41952(10) 0.58433(18) 0.45655(9) 0.0503(6) Uani 1 1 d . . . . .
C00W C 0.28068(10) 0.32104(17) 0.37984(8) 0.0318(5) Uani 1 1 d . . . . .
N00X N 0.40137(9) 0.52837(18) 0.31191(9) 0.0500(6) Uani 1 1 d . . . . .
N00Y N 0.19727(11) 0.3510(2) 0.66765(8) 0.0535(7) Uani 1 1 d . . . . .
C00Z C 0.25989(9) 0.28869(17) 0.42436(8) 0.0312(5) Uani 1 1 d . . . . .
C010 C 0.23920(9) 0.12492(17) 0.39522(8) 0.0316(5) Uani 1 1 d . . . . .
C011 C 0.08067(9) 0.34752(18) 0.28702(8) 0.0319(5) Uani 1 1 d . . . . .
C012 C 0.11486(10) 0.27672(19) 0.27861(8) 0.0347(5) Uani 1 1 d . . . . .
H012 H 0.1199 0.2287 0.3005 0.042 Uiso 1 1 calc R . . . .
C013 C 0.26038(9) 0.36543(17) 0.46029(8) 0.0327(5) Uani 1 1 d . . . . .
C014 C 0.32605(10) 0.37236(17) 0.38082(8) 0.0333(5) Uani 1 1 d . . . . .
H014 H 0.3456 0.3782 0.4091 0.040 Uiso 1 1 calc R . . . .
C015 C 0.13655(10) 0.51854(18) 0.34199(8) 0.0327(5) Uani 1 1 d . . . . .
H015 H 0.1552 0.4631 0.3399 0.039 Uiso 1 1 calc R . . . .
C016 C 0.03314(9) 0.11890(18) 0.39706(9) 0.0340(5) Uani 1 1 d . . . . .
C017 C 0.28022(10) 0.03397(18) 0.33582(8) 0.0337(5) Uani 1 1 d . . . . .
C018 C 0.23870(9) 0.20301(17) 0.43046(8) 0.0312(5) Uani 1 1 d . . . . .
C019 C 0.20931(9) 0.18071(17) 0.47207(8) 0.0324(5) Uani 1 1 d . . . . .
C01A C 0.14236(10) 0.27422(18) 0.23850(8) 0.0346(5) Uani 1 1 d . . . . .
C01B C 0.07181(10) 0.41657(18) 0.25253(9) 0.0344(5) Uani 1 1 d . . . . .
H01B H 0.0488 0.4651 0.2572 0.041 Uiso 1 1 calc R . . . .
C01C C 0.16099(10) 0.60436(18) 0.33546(8) 0.0329(5) Uani 1 1 d . . . . .
C01D C 0.28129(10) 0.10468(17) 0.37025(8) 0.0328(5) Uani 1 1 d . . . . .
H01D H 0.3114 0.1390 0.3764 0.039 Uiso 1 1 calc R . . . .
C01E C 0.13303(10) 0.34388(19) 0.20455(8) 0.0355(6) Uani 1 1 d . . . . .
C01F C 0.08502(10) 0.51376(18) 0.35151(8) 0.0338(5) Uani 1 1 d . . . . .
C01G C 0.31577(10) -0.11384(18) 0.49161(9) 0.0354(5) Uani 1 1 d . . . . .
C01H C 0.04125(10) 0.41727(18) 0.41025(9) 0.0348(5) Uani 1 1 d . . . . .
C01I C 0.09682(10) 0.41352(19) 0.21158(9) 0.0389(6) Uani 1 1 d . . . . .
H01I H 0.0893 0.4585 0.1885 0.047 Uiso 1 1 calc R . . . .
C01J C 0.05695(9) 0.34835(18) 0.33299(8) 0.0335(5) Uani 1 1 d . . . . .
C01K C 0.34368(10) 0.41556(18) 0.34137(9) 0.0357(5) Uani 1 1 d . . . . .
C01L C 0.26884(10) -0.14508(19) 0.46483(9) 0.0375(6) Uani 1 1 d . . . . .
H01L H 0.2577 -0.1124 0.4379 0.045 Uiso 1 1 calc R . . . .
C01M C 0.05445(9) 0.20453(18) 0.38473(9) 0.0340(5) Uani 1 1 d . . . . .
H01M H 0.0829 0.2277 0.4026 0.041 Uiso 1 1 calc R . . . .
N01N N 0.26745(12) 0.1840(2) 0.66863(9) 0.0618(8) Uani 1 1 d . . . . .
C01O C 0.23511(11) -0.01892(18) 0.32689(9) 0.0374(6) Uani 1 1 d . . . . .
C01P C 0.05925(10) 0.42295(19) 0.36174(9) 0.0352(5) Uani 1 1 d . . . . .
C01Q C 0.19524(10) 0.06934(19) 0.38589(9) 0.0372(6) Uani 1 1 d . . . . .
H01Q H 0.1665 0.0807 0.4024 0.045 Uiso 1 1 calc R . . . .
C01R C 0.18783(11) 0.07005(19) 0.53265(9) 0.0389(6) Uani 1 1 d . . . . .
C01S C 0.26923(10) 0.42591(19) 0.54025(9) 0.0375(6) Uani 1 1 d . . . . .
C01T C 0.03449(9) 0.25617(18) 0.34660(9) 0.0340(5) Uani 1 1 d . . . . .
C01U C 0.27241(10) 0.35276(18) 0.50770(9) 0.0344(5) Uani 1 1 d . . . . .
H01U H 0.2830 0.2936 0.5184 0.041 Uiso 1 1 calc R . . . .
C01V C 0.21713(10) 0.09687(18) 0.49587(9) 0.0362(6) Uani 1 1 d . . . . .
H01V H 0.2429 0.0566 0.4871 0.043 Uiso 1 1 calc R . . . .
C01W C 0.06553(10) 0.42489(18) 0.49373(9) 0.0360(6) Uani 1 1 d . . . . .
C01X C 0.25272(10) 0.31151(18) 0.33617(9) 0.0365(6) Uani 1 1 d . . . . .
H01X H 0.2223 0.2771 0.3342 0.044 Uiso 1 1 calc R . . . .
C01Y C 0.07644(10) 0.43932(18) 0.44731(9) 0.0356(5) Uani 1 1 d . . . . .
H01Y H 0.1082 0.4644 0.4410 0.043 Uiso 1 1 calc R . . . .
C01Z C 0.26940(11) 0.3518(2) 0.29639(9) 0.0415(6) Uani 1 1 d . . . . .
H01Z H 0.2503 0.3438 0.2680 0.050 Uiso 1 1 calc R . . . .
C020 C 0.38446(10) 0.00157(19) 0.50292(10) 0.0395(6) Uani 1 1 d . . . . .
C021 C 0.31451(11) 0.4044(2) 0.29801(9) 0.0408(6) Uani 1 1 d . . . . .
C022 C 0.21561(10) 0.6062(2) 0.32847(8) 0.0378(6) Uani 1 1 d . . . . .
H022 H 0.2330 0.5494 0.3266 0.045 Uiso 1 1 calc R . . . .
C023 C 0.16981(10) 0.23953(18) 0.48603(9) 0.0375(6) Uani 1 1 d . . . . .
H023 H 0.1634 0.2961 0.4704 0.045 Uiso 1 1 calc R . . . .
C024 C 0.34212(10) -0.03632(18) 0.47722(9) 0.0378(6) Uani 1 1 d . . . . .
H024 H 0.3311 -0.0080 0.4490 0.045 Uiso 1 1 calc R . . . .
C025 C 0.42830(10) 0.0781(2) 0.43789(10) 0.0400(6) Uani 1 1 d . . . . .
C026 C 0.41809(10) 0.14396(19) 0.40254(10) 0.0400(6) Uani 1 1 d . . . . .
H026 H 0.3980 0.1962 0.4083 0.048 Uiso 1 1 calc R . . . .
C027 C 0.45774(10) -0.0007(2) 0.42764(11) 0.0447(7) Uani 1 1 d . . . . .
H027 H 0.4638 -0.0468 0.4504 0.054 Uiso 1 1 calc R . . . .
C028 C 0.33339(10) -0.15877(19) 0.53360(9) 0.0401(6) Uani 1 1 d . . . . .
C029 C 0.14869(11) 0.1309(2) 0.54625(9) 0.0421(6) Uani 1 1 d . . . . .
C02A C 0.32389(10) 0.02197(19) 0.30772(10) 0.0397(6) Uani 1 1 d . . . . .
H02A H 0.3534 0.0573 0.3149 0.048 Uiso 1 1 calc R . . . .
C02B C 0.05691(10) 0.06658(19) 0.43661(9) 0.0370(6) Uani 1 1 d . . . . .
H02B H 0.0854 0.0925 0.4533 0.044 Uiso 1 1 calc R . . . .
C02C C 0.13243(11) 0.68880(18) 0.33783(9) 0.0386(6) Uani 1 1 d . . . . .
C02D C 0.24633(10) 0.45677(19) 0.44574(9) 0.0386(6) Uani 1 1 d . . . . .
H02D H 0.2388 0.4682 0.4141 0.046 Uiso 1 1 calc R . . . .
C02E C 0.18222(10) 0.2034(2) 0.23466(9) 0.0384(6) Uani 1 1 d . . . . .
H02E H 0.1865 0.1576 0.2577 0.046 Uiso 1 1 calc R . . . .
C02F C -0.00761(10) 0.21901(19) 0.32029(9) 0.0385(6) Uani 1 1 d . . . . .
H02F H -0.0206 0.2510 0.2937 0.046 Uiso 1 1 calc R . . . .
C02G C 0.10563(11) 0.44220(19) 0.53074(9) 0.0388(6) Uani 1 1 d . . . . .
H02G H 0.1370 0.4666 0.5229 0.047 Uiso 1 1 calc R . . . .
C02H C 0.41002(10) 0.0879(2) 0.48568(10) 0.0414(6) Uani 1 1 d . . . . .
C02I C -0.00710(10) 0.38520(19) 0.42051(10) 0.0396(6) Uani 1 1 d . . . . .
H02I H -0.0318 0.3725 0.3963 0.047 Uiso 1 1 calc R . . . .
C02J C 0.19322(11) -0.00172(19) 0.35295(9) 0.0406(6) Uani 1 1 d . . . . .
H02J H 0.1637 -0.0382 0.3482 0.049 Uiso 1 1 calc R . . . .
C02K C -0.01031(10) 0.0850(2) 0.37090(10) 0.0410(6) Uani 1 1 d . . . . .
C02L C 0.01746(11) 0.38899(19) 0.50308(9) 0.0403(6) Uani 1 1 d . . . . .
C02M C 0.19273(11) -0.0246(2) 0.55153(9) 0.0408(6) Uani 1 1 d . . . . .
H02M H 0.2191 -0.0630 0.5423 0.049 Uiso 1 1 calc R . . . .
C02N C 0.25345(11) 0.51560(19) 0.52456(9) 0.0396(6) Uani 1 1 d . . . . .
C02O C 0.38753(10) 0.4784(2) 0.34601(10) 0.0402(6) Uani 1 1 d . . . . .
H02O H 0.4063 0.4827 0.3748 0.048 Uiso 1 1 calc R . . . .
C02P C 0.05788(11) 0.5984(2) 0.35416(10) 0.0429(6) Uani 1 1 d . . . . .
H02P H 0.0235 0.5970 0.3609 0.052 Uiso 1 1 calc R . . . .
C02Q C 0.27911(11) 0.4084(2) 0.59015(9) 0.0422(6) Uani 1 1 d . . . . .
H02Q H 0.2911 0.3498 0.6004 0.051 Uiso 1 1 calc R . . . .
C02R C 0.37698(11) -0.1235(2) 0.55901(10) 0.0446(7) Uani 1 1 d . . . . .
H02R H 0.3897 -0.1540 0.5861 0.054 Uiso 1 1 calc R . . . .
C02S C 0.43715(10) 0.1338(2) 0.35879(10) 0.0417(6) Uani 1 1 d . . . . .
C02T C 0.34962(11) 0.1597(2) 0.57190(10) 0.0447(7) Uani 1 1 d . . . . .
H02T H 0.3259 0.1325 0.5502 0.054 Uiso 1 1 calc R . . . .
C02U C 0.15469(11) -0.26962(19) 0.48424(10) 0.0433(6) Uani 1 1 d . . . . .
H02C H 0.1285 -0.3071 0.4672 0.052 Uiso 1 1 calc R . . . .
H02H H 0.1712 -0.3088 0.5086 0.052 Uiso 1 1 calc R . . . .
C02V C -0.01885(10) 0.3719(2) 0.46651(10) 0.0426(6) Uani 1 1 d . . . . .
H02V H -0.0515 0.3512 0.4728 0.051 Uiso 1 1 calc R . . . .
C02W C 0.19450(10) -0.2393(2) 0.45101(10) 0.0423(6) Uani 1 1 d . . . . .
H02K H 0.2002 -0.2899 0.4293 0.051 Uiso 1 1 calc R . . . .
H02L H 0.1819 -0.1850 0.4332 0.051 Uiso 1 1 calc R . . . .
C02X C 0.40104(11) -0.0449(2) 0.54442(10) 0.0450(7) Uani 1 1 d . . . . .
H02X H 0.4292 -0.0214 0.5625 0.054 Uiso 1 1 calc R . . . .
C02Y C 0.48832(11) 0.2544(2) 0.47478(11) 0.0465(7) Uani 1 1 d . . . . .
H02Y H 0.5073 0.1990 0.4751 0.056 Uiso 1 1 calc R . . . .
C02Z C 0.44014(11) 0.2544(2) 0.49276(10) 0.0449(7) Uani 1 1 d . . . . .
C030 C 0.41567(11) 0.1678(2) 0.51095(10) 0.0453(7) Uani 1 1 d . . . . .
C031 C 0.46879(10) 0.0551(2) 0.35003(11) 0.0465(7) Uani 1 1 d . . . . .
C032 C 0.08114(11) 0.6842(2) 0.34703(11) 0.0467(7) Uani 1 1 d . . . . .
H032 H 0.0621 0.7393 0.3484 0.056 Uiso 1 1 calc R . . . .
C033 C -0.03050(10) 0.1361(2) 0.33251(10) 0.0442(7) Uani 1 1 d . . . . .
H033 H -0.0595 0.1142 0.3151 0.053 Uiso 1 1 calc R . . . .
C034 C 0.08638(11) -0.1559(2) 0.47508(10) 0.0432(6) Uani 1 1 d . . . . .
H03A H 0.0581 -0.2000 0.4764 0.052 Uiso 1 1 calc R . . . .
H03B H 0.0961 -0.1539 0.4431 0.052 Uiso 1 1 calc R . . . .
C035 C 0.48064(11) 0.4193(2) 0.45592(10) 0.0471(7) Uani 1 1 d . . . . .
C036 C 0.47804(11) -0.0120(2) 0.38471(11) 0.0486(7) Uani 1 1 d . . . . .
H036 H 0.4979 -0.0646 0.3791 0.058 Uiso 1 1 calc R . . . .
C037 C 0.11991(11) -0.2024(2) 0.55505(10) 0.0449(7) Uani 1 1 d . . . . .
H03C H 0.1181 -0.2692 0.5618 0.054 Uiso 1 1 calc R . . . .
H03D H 0.0868 -0.1749 0.5604 0.054 Uiso 1 1 calc R . . . .
C038 C 0.39811(12) 0.1802(2) 0.55887(10) 0.0473(7) Uani 1 1 d . . . . .
C039 C 0.50859(11) 0.3351(2) 0.45655(11) 0.0482(7) Uani 1 1 d . . . . .
H039 H 0.5409 0.3335 0.4447 0.058 Uiso 1 1 calc R . . . .
C03A C 0.41340(11) 0.3397(2) 0.49294(10) 0.0462(7) Uani 1 1 d . . . . .
H03E H 0.3817 0.3415 0.5059 0.055 Uiso 1 1 calc R . . . .
C03B C 0.43248(11) 0.4219(2) 0.47448(10) 0.0448(7) Uani 1 1 d . . . . .
C03C C 0.14032(11) 0.21580(19) 0.52218(10) 0.0420(6) Uani 1 1 d . . . . .
H03F H 0.1146 0.2565 0.5307 0.050 Uiso 1 1 calc R . . . .
C03D C 0.06860(12) -0.0592(2) 0.48908(10) 0.0464(7) Uani 1 1 d . . . . .
H03G H 0.0466 -0.0648 0.5148 0.056 Uiso 1 1 calc R . . . .
H03H H 0.0982 -0.0211 0.4994 0.056 Uiso 1 1 calc R . . . .
C03E C 0.33487(12) 0.1786(2) 0.61691(10) 0.0490(7) Uani 1 1 d . . . . .
C03F C 0.42072(11) 0.1975(2) 0.32097(10) 0.0451(7) Uani 1 1 d . . . . .
H03I H 0.3985 0.2467 0.3267 0.054 Uiso 1 1 calc R . . . .
C03G C 0.32538(11) 0.7271(2) 0.35963(11) 0.0486(7) Uani 1 1 d . . . . .
H03J H 0.3274 0.7934 0.3519 0.058 Uiso 1 1 calc R . . . .
H03K H 0.3068 0.7215 0.3876 0.058 Uiso 1 1 calc R . . . .
C03H C 0.29566(11) 0.6751(2) 0.31946(11) 0.0505(7) Uani 1 1 d . . . . .
H03L H 0.3037 0.7023 0.2898 0.061 Uiso 1 1 calc R . . . .
H03M H 0.3058 0.6094 0.3196 0.061 Uiso 1 1 calc R . . . .
C03I C 0.24331(12) 0.52970(19) 0.47670(10) 0.0453(7) Uani 1 1 d . . . . .
H03N H 0.2344 0.5894 0.4656 0.054 Uiso 1 1 calc R . . . .
C03J C 0.16137(13) -0.1572(2) 0.58832(10) 0.0506(7) Uani 1 1 d . . . . .
H03O H 0.1543 -0.1702 0.6204 0.061 Uiso 1 1 calc R . . . .
H03P H 0.1948 -0.1835 0.5829 0.061 Uiso 1 1 calc R . . . .
C03K C 0.40220(12) 0.5094(2) 0.47438(11) 0.0497(8) Uani 1 1 d . . . . .
H03Q H 0.3705 0.5101 0.4873 0.060 Uiso 1 1 calc R . . . .
C03L C 0.28180(14) 0.1649(2) 0.62766(11) 0.0545(8) Uani 1 1 d . . . . .
H03R H 0.2579 0.1421 0.6047 0.065 Uiso 1 1 calc R . . . .
C03M C 0.25234(12) 0.1309(2) 0.20221(11) 0.0506(7) Uani 1 1 d . . . . .
H03S H 0.2428 0.0809 0.1803 0.061 Uiso 1 1 calc R . . . .
H03T H 0.2567 0.1037 0.2332 0.061 Uiso 1 1 calc R . . . .
C03N C 0.30279(12) 0.1753(2) 0.18967(10) 0.0513(7) Uani 1 1 d . . . . .
H03U H 0.3039 0.1758 0.1559 0.062 Uiso 1 1 calc R . . . .
H03V H 0.3038 0.2402 0.2003 0.062 Uiso 1 1 calc R . . . .
C03O C 0.38966(12) 0.6720(2) 0.45529(12) 0.0543(8) Uani 1 1 d . . . . .
H03W H 0.3983 0.7082 0.4834 0.065 Uiso 1 1 calc R . . . .
H03X H 0.3532 0.6575 0.4540 0.065 Uiso 1 1 calc R . . . .
C03P C 0.14438(13) 0.4380(2) 0.60632(10) 0.0521(7) Uani 1 1 d . . . . .
H03Y H 0.1434 0.5000 0.6203 0.063 Uiso 1 1 calc R . . . .
H H 0.1753 0.4337 0.5895 0.063 Uiso 1 1 calc R . . . .
C03Q C 0.37109(15) 0.2198(2) 0.65014(11) 0.0594(9) Uani 1 1 d . . . . .
C03R C 0.36620(12) -0.0328(2) 0.24305(11) 0.0530(8) Uani 1 1 d . . . . .
H03Z H 0.3750 -0.0962 0.2341 0.064 Uiso 1 1 calc R . . . .
HA H 0.3961 -0.0049 0.2598 0.064 Uiso 1 1 calc R . . . .
C03S C 0.14583(13) 0.3630(2) 0.64470(10) 0.0535(8) Uani 1 1 d . . . . .
H03 H 0.1222 0.3807 0.6679 0.064 Uiso 1 1 calc R . . . .
HB H 0.1343 0.3034 0.6311 0.064 Uiso 1 1 calc R . . . .
C03T C 0.40148(12) 0.7290(2) 0.41278(12) 0.0561(8) Uani 1 1 d . . . . .
H0AA H 0.3895 0.7930 0.4166 0.067 Uiso 1 1 calc R . . . .
HC H 0.4385 0.7312 0.4107 0.067 Uiso 1 1 calc R . . . .
C03U C 0.35076(13) 0.0256(2) 0.19925(11) 0.0539(8) Uani 1 1 d . . . . .
H1AA H 0.3756 0.0156 0.1761 0.065 Uiso 1 1 calc R . . . .
HD H 0.3174 0.0047 0.1860 0.065 Uiso 1 1 calc R . . . .
C03V C 0.39558(12) 0.1770(3) 0.20172(11) 0.0562(8) Uani 1 1 d . . . . .
H2AA H 0.3897 0.2135 0.1732 0.067 Uiso 1 1 calc R . . . .
HE H 0.4225 0.1317 0.1968 0.067 Uiso 1 1 calc R . . . .
C03W C 0.43885(12) 0.6039(2) 0.32250(13) 0.0574(8) Uani 1 1 d . . . . .
H3AA H 0.4611 0.6107 0.2970 0.069 Uiso 1 1 calc R . . . .
HF H 0.4600 0.5888 0.3507 0.069 Uiso 1 1 calc R . . . .
C03X C 0.41422(13) 0.2427(2) 0.24104(11) 0.0558(8) Uani 1 1 d . . . . .
H4AA H 0.4400 0.2852 0.2303 0.067 Uiso 1 1 calc R . . . .
HG H 0.3857 0.2799 0.2508 0.067 Uiso 1 1 calc R . . . .
C03Y C 0.43299(13) 0.2217(3) 0.59299(12) 0.0610(9) Uani 1 1 d . . . . .
H5AA H 0.4658 0.2373 0.5848 0.073 Uiso 1 1 calc R . . . .
C03Z C 0.40947(12) 0.6960(2) 0.32927(13) 0.0575(8) Uani 1 1 d . . . . .
H6AA H 0.4339 0.7471 0.3344 0.069 Uiso 1 1 calc R . . . .
HH H 0.3879 0.7098 0.3011 0.069 Uiso 1 1 calc R . . . .
C040 C 0.22186(14) 0.4375(3) 0.68664(10) 0.0607(9) Uani 1 1 d . . . . .
H04A H 0.2242 0.4346 0.7205 0.073 Uiso 1 1 calc R . . . .
H04B H 0.2006 0.4913 0.6772 0.073 Uiso 1 1 calc R . . . .
C041 C 0.42010(15) 0.2396(3) 0.63729(12) 0.0679(11) Uani 1 1 d . . . . .
H041 H 0.4444 0.2652 0.6590 0.082 Uiso 1 1 calc R . . . .
C042 C 0.27532(13) 0.4511(3) 0.66983(10) 0.0582(9) Uani 1 1 d . . . . .
H04C H 0.2927 0.5021 0.6870 0.070 Uiso 1 1 calc R . . . .
H04D H 0.2954 0.3942 0.6754 0.070 Uiso 1 1 calc R . . . .
C043 C 0.21348(15) 0.1800(3) 0.67869(11) 0.0643(9) Uani 1 1 d . . . . .
H04E H 0.2080 0.1283 0.6999 0.077 Uiso 1 1 calc R . . . .
H04F H 0.1922 0.1694 0.6500 0.077 Uiso 1 1 calc R . . . .
C044 C 0.19888(16) 0.2719(3) 0.70064(10) 0.0647(10) Uani 1 1 d . . . . .
H04G H 0.1653 0.2651 0.7129 0.078 Uiso 1 1 calc R . . . .
H04H H 0.2235 0.2859 0.7267 0.078 Uiso 1 1 calc R . . . .


_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
O004 H004 0.8200 . ?
O004 C01E 1.357(3) . ?
O005 H005 0.8200 . ?
O005 C028 1.346(3) . ?
O006 H006 0.8200 . ?
O006 C01O 1.348(3) . ?
O007 H007 0.8200 . ?
O007 C02C 1.348(3) . ?
O008 H008 0.8200 . ?
O008 C02N 1.340(3) . ?
O009 H009 0.8200 . ?
O009 C021 1.336(3) . ?
O00A H00A 0.8200 . ?
O00A C02K 1.350(3) . ?
O00B H00B 0.8200 . ?
O00B C02L 1.354(3) . ?
O00C H00C 0.8200 . ?
O00C C029 1.340(3) . ?
O00D H00D 0.8200 . ?
O00D C035 1.357(4) . ?
O00F H00F 0.8200 . ?
O00F C031 1.341(4) . ?
N00G C01L 1.275(4) . ?
N00G C02W 1.460(3) . ?
O00H H00H 0.8200 . ?
O00H C03Q 1.345(4) . ?
N00I C022 1.273(4) . ?
N00I C03H 1.456(4) . ?
N00K C02U 1.461(4) . ?
N00K C034 1.472(3) . ?
N00K C037 1.472(4) . ?
N00L C02B 1.280(3) . ?
N00L C03D 1.463(3) . ?
N00M C02A 1.278(3) . ?
N00M C03R 1.468(4) . ?
N00N C02E 1.275(4) . ?
N00N C03M 1.463(4) . ?
N00O C02G 1.283(3) . ?
N00O C03P 1.459(4) . ?
N00P C02M 1.285(4) . ?
N00P C03J 1.443(4) . ?
N00Q C03G 1.460(4) . ?
N00Q C03T 1.472(4) . ?
N00Q C03Z 1.463(4) . ?
N00R C02Q 1.280(4) . ?
N00R C042 1.459(4) . ?
N00S C03N 1.465(4) . ?
N00S C03U 1.463(4) . ?
N00S C03V 1.465(4) . ?
N00T C03F 1.271(4) . ?
N00T C03X 1.458(4) . ?
N00V C03K 1.278(4) . ?
N00V C03O 1.467(4) . ?
C00W C00Z 1.495(3) . ?
C00W C014 1.388(4) . ?
C00W C01X 1.410(3) . ?
N00X C02O 1.281(4) . ?
N00X C03W 1.468(4) . ?
N00Y C03S 1.461(4) . ?
N00Y C040 1.473(5) . ?
N00Y C044 1.468(4) . ?
C00Z C013 1.500(3) . ?
C00Z C018 1.353(3) . ?
C010 C018 1.502(3) . ?
C010 C01D 1.382(4) . ?
C010 C01Q 1.401(4) . ?
C011 C012 1.376(4) . ?
C011 C01B 1.401(3) . ?
C011 C01J 1.496(3) . ?
C012 H012 0.9300 . ?
C012 C01A 1.399(4) . ?
C013 C01U 1.386(3) . ?
C013 C02D 1.404(4) . ?
C014 H014 0.9300 . ?
C014 C01K 1.394(4) . ?
C015 H015 0.9300 . ?
C015 C01C 1.394(4) . ?
C015 C01F 1.391(4) . ?
C016 C01M 1.393(4) . ?
C016 C02B 1.457(3) . ?
C016 C02K 1.398(4) . ?
C017 C01D 1.408(3) . ?
C017 C01O 1.403(4) . ?
C017 C02A 1.451(4) . ?
C018 C019 1.497(3) . ?
C019 C01V 1.381(4) . ?
C019 C023 1.406(4) . ?
C01A C01E 1.398(4) . ?
C01A C02E 1.456(4) . ?
C01B H01B 0.9300 . ?
C01B C01I 1.384(4) . ?
C01C C022 1.452(4) . ?
C01C C02C 1.416(4) . ?
C01D H01D 0.9300 . ?
C01E C01I 1.392(4) . ?
C01F C01P 1.493(4) . ?
C01F C02P 1.401(4) . ?
C01G C01L 1.466(4) . ?
C01G C024 1.377(4) . ?
C01G C028 1.411(4) . ?
C01H C01P 1.502(3) . ?
C01H C01Y 1.389(4) . ?
C01H C02I 1.391(4) . ?
C01I H01I 0.9300 . ?
C01J C01P 1.342(4) . ?
C01J C01T 1.498(4) . ?
C01K C021 1.419(4) . ?
C01K C02O 1.449(4) . ?
C01L H01L 0.9300 . ?
C01M H01M 0.9300 . ?
C01M C01T 1.387(3) . ?
N01N C03L 1.288(4) . ?
N01N C043 1.457(5) . ?
C01O C02J 1.388(4) . ?
C01Q H01Q 0.9300 . ?
C01Q C02J 1.381(4) . ?
C01R C01V 1.399(4) . ?
C01R C029 1.413(4) . ?
C01R C02M 1.452(4) . ?
C01S C01U 1.404(4) . ?
C01S C02N 1.403(4) . ?
C01S C02Q 1.458(4) . ?
C01T C02F 1.390(4) . ?
C01U H01U 0.9300 . ?
C01V H01V 0.9300 . ?
C01W C01Y 1.397(4) . ?
C01W C02G 1.456(4) . ?
C01W C02L 1.396(4) . ?
C01X H01X 0.9300 . ?
C01X C01Z 1.375(4) . ?
C01Y H01Y 0.9300 . ?
C01Z H01Z 0.9300 . ?
C01Z C021 1.391(4) . ?
C020 C024 1.391(4) . ?
C020 C02H 1.497(4) . ?
C020 C02X 1.402(4) . ?
C022 H022 0.9300 . ?
C023 H023 0.9300 . ?
C023 C03C 1.376(4) . ?
C024 H024 0.9300 . ?
C025 C026 1.392(4) . ?
C025 C027 1.400(4) . ?
C025 C02H 1.490(4) . ?
C026 H026 0.9300 . ?
C026 C02S 1.390(4) . ?
C027 H027 0.9300 . ?
C027 C036 1.384(4) . ?
C028 C02R 1.398(4) . ?
C029 C03C 1.399(4) . ?
C02A H02A 0.9300 . ?
C02B H02B 0.9300 . ?
C02C C032 1.382(4) . ?
C02D H02D 0.9300 . ?
C02D C03I 1.371(4) . ?
C02E H02E 0.9300 . ?
C02F H02F 0.9300 . ?
C02F C033 1.377(4) . ?
C02G H02G 0.9300 . ?
C02H C030 1.349(4) . ?
C02I H02I 0.9300 . ?
C02I C02V 1.389(4) . ?
C02J H02J 0.9300 . ?
C02K C033 1.390(4) . ?
C02L C02V 1.383(4) . ?
C02M H02M 0.9300 . ?
C02N C03I 1.394(4) . ?
C02O H02O 0.9300 . ?
C02P H02P 0.9300 . ?
C02P C032 1.383(4) . ?
C02Q H02Q 0.9300 . ?
C02R H02R 0.9300 . ?
C02R C02X 1.361(4) . ?
C02S C031 1.422(4) . ?
C02S C03F 1.454(4) . ?
C02T H02T 0.9300 . ?
C02T C038 1.374(5) . ?
C02T C03E 1.399(4) . ?
C02U H02C 0.9700 . ?
C02U H02H 0.9700 . ?
C02U C02W 1.520(4) . ?
C02V H02V 0.9300 . ?
C02W H02K 0.9700 . ?
C02W H02L 0.9700 . ?
C02X H02X 0.9300 . ?
C02Y H02Y 0.9300 . ?
C02Y C02Z 1.391(4) . ?
C02Y C039 1.380(4) . ?
C02Z C030 1.497(4) . ?
C02Z C03A 1.399(4) . ?
C030 C038 1.490(4) . ?
C031 C036 1.386(4) . ?
C032 H032 0.9300 . ?
C033 H033 0.9300 . ?
C034 H03A 0.9700 . ?
C034 H03B 0.9700 . ?
C034 C03D 1.514(4) . ?
C035 C039 1.400(4) . ?
C035 C03B 1.398(4) . ?
C036 H036 0.9300 . ?
C037 H03C 0.9700 . ?
C037 H03D 0.9700 . ?
C037 C03J 1.531(4) . ?
C038 C03Y 1.416(4) . ?
C039 H039 0.9300 . ?
C03A H03E 0.9300 . ?
C03A C03B 1.389(4) . ?
C03B C03K 1.472(4) . ?
C03C H03F 0.9300 . ?
C03D H03G 0.9700 . ?
C03D H03H 0.9700 . ?
C03E C03L 1.451(5) . ?
C03E C03Q 1.419(4) . ?
C03F H03I 0.9300 . ?
C03G H03J 0.9700 . ?
C03G H03K 0.9700 . ?
C03G C03H 1.532(4) . ?
C03H H03L 0.9700 . ?
C03H H03M 0.9700 . ?
C03I H03N 0.9300 . ?
C03J H03O 0.9700 . ?
C03J H03P 0.9700 . ?
C03K H03Q 0.9300 . ?
C03L H03R 0.9300 . ?
C03M H03S 0.9700 . ?
C03M H03T 0.9700 . ?
C03M C03N 1.524(4) . ?
C03N H03U 0.9700 . ?
C03N H03V 0.9700 . ?
C03O H03W 0.9700 . ?
C03O H03X 0.9700 . ?
C03O C03T 1.514(5) . ?
C03P H03Y 0.9700 . ?
C03P H 0.9700 . ?
C03P C03S 1.531(4) . ?
C03Q C041 1.383(6) . ?
C03R H03Z 0.9700 . ?
C03R HA 0.9700 . ?
C03R C03U 1.535(5) . ?
C03S H03 0.9700 . ?
C03S HB 0.9700 . ?
C03T H0AA 0.9700 . ?
C03T HC 0.9700 . ?
C03U H1AA 0.9700 . ?
C03U HD 0.9700 . ?
C03V H2AA 0.9700 . ?
C03V HE 0.9700 . ?
C03V C03X 1.517(5) . ?
C03W H3AA 0.9700 . ?
C03W HF 0.9700 . ?
C03W C03Z 1.535(5) . ?
C03X H4AA 0.9700 . ?
C03X HG 0.9700 . ?
C03Y H5AA 0.9300 . ?
C03Y C041 1.361(5) . ?
C03Z H6AA 0.9700 . ?
C03Z HH 0.9700 . ?
C040 H04A 0.9700 . ?
C040 H04B 0.9700 . ?
C040 C042 1.519(5) . ?
C041 H041 0.9300 . ?
C042 H04C 0.9700 . ?
C042 H04D 0.9700 . ?
C043 H04E 0.9700 . ?
C043 H04F 0.9700 . ?
C043 C044 1.510(5) . ?
C044 H04G 0.9700 . ?
C044 H04H 0.9700 . ?

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
C01E O004 H004 109.5 . . ?
C028 O005 H005 109.5 . . ?
C01O O006 H006 109.5 . . ?
C02C O007 H007 109.5 . . ?
C02N O008 H008 109.5 . . ?
C021 O009 H009 109.5 . . ?
C02K O00A H00A 109.5 . . ?
C02L O00B H00B 109.5 . . ?
C029 O00C H00C 109.5 . . ?
C035 O00D H00D 109.5 . . ?
C031 O00F H00F 109.5 . . ?
C01L N00G C02W 119.5(2) . . ?
C03Q O00H H00H 109.5 . . ?
C022 N00I C03H 117.5(3) . . ?
C02U N00K C034 110.1(2) . . ?
C02U N00K C037 115.0(2) . . ?
C034 N00K C037 115.2(2) . . ?
C02B N00L C03D 117.1(2) . . ?
C02A N00M C03R 118.1(3) . . ?
C02E N00N C03M 117.8(2) . . ?
C02G N00O C03P 115.9(3) . . ?
C02M N00P C03J 117.7(3) . . ?
C03G N00Q C03T 110.8(2) . . ?
C03G N00Q C03Z 114.3(2) . . ?
C03Z N00Q C03T 114.2(2) . . ?
C02Q N00R C042 120.0(3) . . ?
C03N N00S C03V 111.2(3) . . ?
C03U N00S C03N 115.3(3) . . ?
C03U N00S C03V 113.4(2) . . ?
C03F N00T C03X 120.8(3) . . ?
C03K N00V C03O 121.0(3) . . ?
C014 C00W C00Z 120.3(2) . . ?
C014 C00W C01X 117.0(2) . . ?
C01X C00W C00Z 122.3(2) . . ?
C02O N00X C03W 117.8(3) . . ?
C03S N00Y C040 115.5(3) . . ?
C03S N00Y C044 111.3(3) . . ?
C044 N00Y C040 114.2(3) . . ?
C00W C00Z C013 112.2(2) . . ?
C018 C00Z C00W 124.3(2) . . ?
C018 C00Z C013 123.3(2) . . ?
C01D C010 C018 123.2(2) . . ?
C01D C010 C01Q 116.9(2) . . ?
C01Q C010 C018 119.9(2) . . ?
C012 C011 C01B 117.7(2) . . ?
C012 C011 C01J 118.3(2) . . ?
C01B C011 C01J 124.0(2) . . ?
C011 C012 H012 118.7 . . ?
C011 C012 C01A 122.6(2) . . ?
C01A C012 H012 118.7 . . ?
C01U C013 C00Z 124.8(2) . . ?
C01U C013 C02D 116.6(2) . . ?
C02D C013 C00Z 118.6(2) . . ?
C00W C014 H014 118.5 . . ?
C00W C014 C01K 123.0(2) . . ?
C01K C014 H014 118.5 . . ?
C01C C015 H015 119.1 . . ?
C01F C015 H015 119.1 . . ?
C01F C015 C01C 121.7(2) . . ?
C01M C016 C02B 119.2(2) . . ?
C01M C016 C02K 119.1(2) . . ?
C02K C016 C02B 121.7(2) . . ?
C01D C017 C02A 119.8(2) . . ?
C01O C017 C01D 119.0(2) . . ?
C01O C017 C02A 121.1(2) . . ?
C00Z C018 C010 123.7(2) . . ?
C00Z C018 C019 122.0(2) . . ?
C019 C018 C010 114.2(2) . . ?
C01V C019 C018 120.7(2) . . ?
C01V C019 C023 117.2(2) . . ?
C023 C019 C018 121.8(2) . . ?
C012 C01A C02E 119.4(2) . . ?
C01E C01A C012 118.8(2) . . ?
C01E C01A C02E 121.7(2) . . ?
C011 C01B H01B 119.5 . . ?
C01I C01B C011 120.9(2) . . ?
C01I C01B H01B 119.5 . . ?
C015 C01C C022 119.7(2) . . ?
C015 C01C C02C 119.2(2) . . ?
C02C C01C C022 121.0(2) . . ?
C010 C01D C017 122.4(2) . . ?
C010 C01D H01D 118.8 . . ?
C017 C01D H01D 118.8 . . ?
O004 C01E C01A 121.5(2) . . ?
O004 C01E C01I 119.3(2) . . ?
C01I C01E C01A 119.2(2) . . ?
C015 C01F C01P 122.3(2) . . ?
C015 C01F C02P 117.8(2) . . ?
C02P C01F C01P 119.7(2) . . ?
C024 C01G C01L 120.0(2) . . ?
C024 C01G C028 118.6(2) . . ?
C028 C01G C01L 121.3(2) . . ?
C01Y C01H C01P 117.7(2) . . ?
C01Y C01H C02I 118.1(2) . . ?
C02I C01H C01P 124.1(2) . . ?
C01B C01I C01E 120.7(2) . . ?
C01B C01I H01I 119.7 . . ?
C01E C01I H01I 119.7 . . ?
C011 C01J C01T 114.6(2) . . ?
C01P C01J C011 123.0(2) . . ?
C01P C01J C01T 122.1(2) . . ?
C014 C01K C021 118.4(2) . . ?
C014 C01K C02O 120.0(2) . . ?
C021 C01K C02O 121.2(2) . . ?
N00G C01L C01G 122.1(2) . . ?
N00G C01L H01L 119.0 . . ?
C01G C01L H01L 119.0 . . ?
C016 C01M H01M 119.1 . . ?
C01T C01M C016 121.9(2) . . ?
C01T C01M H01M 119.1 . . ?
C03L N01N C043 121.3(3) . . ?
O006 C01O C017 121.0(3) . . ?
O006 C01O C02J 119.8(2) . . ?
C02J C01O C017 119.2(2) . . ?
C01F C01P C01H 113.8(2) . . ?
C01J C01P C01F 124.2(2) . . ?
C01J C01P C01H 121.6(2) . . ?
C010 C01Q H01Q 118.9 . . ?
C02J C01Q C010 122.2(2) . . ?
C02J C01Q H01Q 118.9 . . ?
C01V C01R C029 119.0(2) . . ?
C01V C01R C02M 119.7(3) . . ?
C029 C01R C02M 120.7(3) . . ?
C01U C01S C02Q 120.8(2) . . ?
C02N C01S C01U 119.3(2) . . ?
C02N C01S C02Q 119.8(2) . . ?
C01M C01T C01J 122.5(2) . . ?
C01M C01T C02F 117.7(2) . . ?
C02F C01T C01J 119.9(2) . . ?
C013 C01U C01S 122.5(2) . . ?
C013 C01U H01U 118.8 . . ?
C01S C01U H01U 118.8 . . ?
C019 C01V C01R 122.6(2) . . ?
C019 C01V H01V 118.7 . . ?
C01R C01V H01V 118.7 . . ?
C01Y C01W C02G 119.1(2) . . ?
C02L C01W C01Y 118.9(2) . . ?
C02L C01W C02G 121.9(2) . . ?
C00W C01X H01X 119.2 . . ?
C01Z C01X C00W 121.6(2) . . ?
C01Z C01X H01X 119.2 . . ?
C01H C01Y C01W 121.9(2) . . ?
C01H C01Y H01Y 119.1 . . ?
C01W C01Y H01Y 119.1 . . ?
C01X C01Z H01Z 119.6 . . ?
C01X C01Z C021 120.8(2) . . ?
C021 C01Z H01Z 119.6 . . ?
C024 C020 C02H 119.8(2) . . ?
C024 C020 C02X 116.9(3) . . ?
C02X C020 C02H 123.3(2) . . ?
O009 C021 C01K 121.1(3) . . ?
O009 C021 C01Z 119.7(2) . . ?
C01Z C021 C01K 119.2(2) . . ?
N00I C022 C01C 122.7(3) . . ?
N00I C022 H022 118.7 . . ?
C01C C022 H022 118.7 . . ?
C019 C023 H023 119.0 . . ?
C03C C023 C019 121.9(2) . . ?
C03C C023 H023 119.0 . . ?
C01G C024 C020 123.0(2) . . ?
C01G C024 H024 118.5 . . ?
C020 C024 H024 118.5 . . ?
C026 C025 C027 117.6(3) . . ?
C026 C025 C02H 123.4(3) . . ?
C027 C025 C02H 119.0(3) . . ?
C025 C026 H026 119.1 . . ?
C02S C026 C025 121.7(3) . . ?
C02S C026 H026 119.1 . . ?
C025 C027 H027 119.0 . . ?
C036 C027 C025 122.0(3) . . ?
C036 C027 H027 119.0 . . ?
O005 C028 C01G 122.5(2) . . ?
O005 C028 C02R 118.4(2) . . ?
C02R C028 C01G 119.1(3) . . ?
O00C C029 C01R 122.7(3) . . ?
O00C C029 C03C 118.5(3) . . ?
C03C C029 C01R 118.8(3) . . ?
N00M C02A C017 122.3(3) . . ?
N00M C02A H02A 118.9 . . ?
C017 C02A H02A 118.9 . . ?
N00L C02B C016 122.9(2) . . ?
N00L C02B H02B 118.6 . . ?
C016 C02B H02B 118.6 . . ?
O007 C02C C01C 121.6(2) . . ?
O007 C02C C032 119.2(2) . . ?
C032 C02C C01C 119.2(2) . . ?
C013 C02D H02D 118.9 . . ?
C03I C02D C013 122.1(2) . . ?
C03I C02D H02D 118.9 . . ?
N00N C02E C01A 122.6(3) . . ?
N00N C02E H02E 118.7 . . ?
C01A C02E H02E 118.7 . . ?
C01T C02F H02F 119.1 . . ?
C033 C02F C01T 121.7(2) . . ?
C033 C02F H02F 119.1 . . ?
N00O C02G C01W 122.3(3) . . ?
N00O C02G H02G 118.8 . . ?
C01W C02G H02G 118.8 . . ?
C025 C02H C020 114.0(2) . . ?
C030 C02H C020 123.1(3) . . ?
C030 C02H C025 122.9(3) . . ?
C01H C02I H02I 119.7 . . ?
C02V C02I C01H 120.7(2) . . ?
C02V C02I H02I 119.7 . . ?
C01O C02J H02J 119.9 . . ?
C01Q C02J C01O 120.3(2) . . ?
C01Q C02J H02J 119.9 . . ?
O00A C02K C016 121.7(2) . . ?
O00A C02K C033 118.9(2) . . ?
C033 C02K C016 119.4(2) . . ?
O00B C02L C01W 121.5(3) . . ?
O00B C02L C02V 118.9(2) . . ?
C02V C02L C01W 119.5(2) . . ?
N00P C02M C01R 122.0(3) . . ?
N00P C02M H02M 119.0 . . ?
C01R C02M H02M 119.0 . . ?
O008 C02N C01S 122.2(2) . . ?
O008 C02N C03I 119.3(2) . . ?
C03I C02N C01S 118.5(2) . . ?
N00X C02O C01K 122.3(3) . . ?
N00X C02O H02O 118.8 . . ?
C01K C02O H02O 118.8 . . ?
C01F C02P H02P 119.3 . . ?
C032 C02P C01F 121.4(3) . . ?
C032 C02P H02P 119.3 . . ?
N00R C02Q C01S 120.6(3) . . ?
N00R C02Q H02Q 119.7 . . ?
C01S C02Q H02Q 119.7 . . ?
C028 C02R H02R 119.7 . . ?
C02X C02R C028 120.6(2) . . ?
C02X C02R H02R 119.7 . . ?
C026 C02S C031 119.4(3) . . ?
C026 C02S C03F 120.2(3) . . ?
C031 C02S C03F 120.1(3) . . ?
C038 C02T H02T 119.0 . . ?
C038 C02T C03E 121.9(3) . . ?
C03E C02T H02T 119.0 . . ?
N00K C02U H02C 109.1 . . ?
N00K C02U H02H 109.1 . . ?
N00K C02U C02W 112.3(2) . . ?
H02C C02U H02H 107.9 . . ?
C02W C02U H02C 109.1 . . ?
C02W C02U H02H 109.1 . . ?
C02I C02V H02V 119.6 . . ?
C02L C02V C02I 120.8(2) . . ?
C02L C02V H02V 119.6 . . ?
N00G C02W C02U 110.1(2) . . ?
N00G C02W H02K 109.6 . . ?
N00G C02W H02L 109.6 . . ?
C02U C02W H02K 109.6 . . ?
C02U C02W H02L 109.6 . . ?
H02K C02W H02L 108.2 . . ?
C020 C02X H02X 119.1 . . ?
C02R C02X C020 121.8(3) . . ?
C02R C02X H02X 119.1 . . ?
C02Z C02Y H02Y 119.3 . . ?
C039 C02Y H02Y 119.3 . . ?
C039 C02Y C02Z 121.4(3) . . ?
C02Y C02Z C030 123.2(3) . . ?
C02Y C02Z C03A 117.6(3) . . ?
C03A C02Z C030 119.1(3) . . ?
C02H C030 C02Z 122.5(3) . . ?
C02H C030 C038 124.5(3) . . ?
C038 C030 C02Z 113.0(2) . . ?
O00F C031 C02S 121.5(3) . . ?
O00F C031 C036 119.3(3) . . ?
C036 C031 C02S 119.2(3) . . ?
C02C C032 C02P 120.7(3) . . ?
C02C C032 H032 119.7 . . ?
C02P C032 H032 119.7 . . ?
C02F C033 C02K 120.1(2) . . ?
C02F C033 H033 119.9 . . ?
C02K C033 H033 119.9 . . ?
N00K C034 H03A 109.2 . . ?
N00K C034 H03B 109.2 . . ?
N00K C034 C03D 112.1(2) . . ?
H03A C034 H03B 107.9 . . ?
C03D C034 H03A 109.2 . . ?
C03D C034 H03B 109.2 . . ?
O00D C035 C039 118.6(3) . . ?
O00D C035 C03B 121.5(3) . . ?
C03B C035 C039 119.9(3) . . ?
C027 C036 C031 120.0(3) . . ?
C027 C036 H036 120.0 . . ?
C031 C036 H036 120.0 . . ?
N00K C037 H03C 109.2 . . ?
N00K C037 H03D 109.2 . . ?
N00K C037 C03J 112.1(2) . . ?
H03C C037 H03D 107.9 . . ?
C03J C037 H03C 109.2 . . ?
C03J C037 H03D 109.2 . . ?
C02T C038 C030 125.1(3) . . ?
C02T C038 C03Y 117.2(3) . . ?
C03Y C038 C030 117.6(3) . . ?
C02Y C039 C035 120.1(3) . . ?
C02Y C039 H039 120.0 . . ?
C035 C039 H039 120.0 . . ?
C02Z C03A H03E 118.8 . . ?
C03B C03A C02Z 122.4(3) . . ?
C03B C03A H03E 118.8 . . ?
C035 C03B C03K 121.2(3) . . ?
C03A C03B C035 118.6(3) . . ?
C03A C03B C03K 120.3(3) . . ?
C023 C03C C029 120.5(3) . . ?
C023 C03C H03F 119.8 . . ?
C029 C03C H03F 119.8 . . ?
N00L C03D C034 110.1(2) . . ?
N00L C03D H03G 109.6 . . ?
N00L C03D H03H 109.6 . . ?
C034 C03D H03G 109.6 . . ?
C034 C03D H03H 109.6 . . ?
H03G C03D H03H 108.1 . . ?
C02T C03E C03L 119.9(3) . . ?
C02T C03E C03Q 119.1(3) . . ?
C03Q C03E C03L 120.7(3) . . ?
N00T C03F C02S 121.1(3) . . ?
N00T C03F H03I 119.4 . . ?
C02S C03F H03I 119.4 . . ?
N00Q C03G H03J 109.2 . . ?
N00Q C03G H03K 109.2 . . ?
N00Q C03G C03H 112.1(3) . . ?
H03J C03G H03K 107.9 . . ?
C03H C03G H03J 109.2 . . ?
C03H C03G H03K 109.2 . . ?
N00I C03H C03G 109.6(3) . . ?
N00I C03H H03L 109.7 . . ?
N00I C03H H03M 109.7 . . ?
C03G C03H H03L 109.7 . . ?
C03G C03H H03M 109.7 . . ?
H03L C03H H03M 108.2 . . ?
C02D C03I C02N 120.9(3) . . ?
C02D C03I H03N 119.5 . . ?
C02N C03I H03N 119.5 . . ?
N00P C03J C037 109.3(2) . . ?
N00P C03J H03O 109.8 . . ?
N00P C03J H03P 109.8 . . ?
C037 C03J H03O 109.8 . . ?
C037 C03J H03P 109.8 . . ?
H03O C03J H03P 108.3 . . ?
N00V C03K C03B 120.0(3) . . ?
N00V C03K H03Q 120.0 . . ?
C03B C03K H03Q 120.0 . . ?
N01N C03L C03E 120.6(3) . . ?
N01N C03L H03R 119.7 . . ?
C03E C03L H03R 119.7 . . ?
N00N C03M H03S 109.6 . . ?
N00N C03M H03T 109.6 . . ?
N00N C03M C03N 110.3(3) . . ?
H03S C03M H03T 108.1 . . ?
C03N C03M H03S 109.6 . . ?
C03N C03M H03T 109.6 . . ?
N00S C03N C03M 113.2(3) . . ?
N00S C03N H03U 108.9 . . ?
N00S C03N H03V 108.9 . . ?
C03M C03N H03U 108.9 . . ?
C03M C03N H03V 108.9 . . ?
H03U C03N H03V 107.7 . . ?
N00V C03O H03W 109.7 . . ?
N00V C03O H03X 109.7 . . ?
N00V C03O C03T 109.6(3) . . ?
H03W C03O H03X 108.2 . . ?
C03T C03O H03W 109.7 . . ?
C03T C03O H03X 109.7 . . ?
N00O C03P H03Y 109.6 . . ?
N00O C03P H 109.6 . . ?
N00O C03P C03S 110.4(3) . . ?
H03Y C03P H 108.1 . . ?
C03S C03P H03Y 109.6 . . ?
C03S C03P H 109.6 . . ?
O00H C03Q C03E 121.4(4) . . ?
O00H C03Q C041 119.4(3) . . ?
C041 C03Q C03E 119.2(3) . . ?
N00M C03R H03Z 109.8 . . ?
N00M C03R HA 109.8 . . ?
N00M C03R C03U 109.4(2) . . ?
H03Z C03R HA 108.2 . . ?
C03U C03R H03Z 109.8 . . ?
C03U C03R HA 109.8 . . ?
N00Y C03S C03P 112.3(3) . . ?
N00Y C03S H03 109.1 . . ?
N00Y C03S HB 109.1 . . ?
C03P C03S H03 109.1 . . ?
C03P C03S HB 109.1 . . ?
H03 C03S HB 107.9 . . ?
N00Q C03T C03O 112.8(2) . . ?
N00Q C03T H0AA 109.0 . . ?
N00Q C03T HC 109.0 . . ?
C03O C03T H0AA 109.0 . . ?
C03O C03T HC 109.0 . . ?
H0AA C03T HC 107.8 . . ?
N00S C03U C03R 111.3(2) . . ?
N00S C03U H1AA 109.4 . . ?
N00S C03U HD 109.4 . . ?
C03R C03U H1AA 109.4 . . ?
C03R C03U HD 109.4 . . ?
H1AA C03U HD 108.0 . . ?
N00S C03V H2AA 108.7 . . ?
N00S C03V HE 108.7 . . ?
N00S C03V C03X 114.2(3) . . ?
H2AA C03V HE 107.6 . . ?
C03X C03V H2AA 108.7 . . ?
C03X C03V HE 108.7 . . ?
N00X C03W H3AA 110.0 . . ?
N00X C03W HF 110.0 . . ?
N00X C03W C03Z 108.6(2) . . ?
H3AA C03W HF 108.4 . . ?
C03Z C03W H3AA 110.0 . . ?
C03Z C03W HF 110.0 . . ?
N00T C03X C03V 109.2(3) . . ?
N00T C03X H4AA 109.8 . . ?
N00T C03X HG 109.8 . . ?
C03V C03X H4AA 109.8 . . ?
C03V C03X HG 109.8 . . ?
H4AA C03X HG 108.3 . . ?
C038 C03Y H5AA 118.9 . . ?
C041 C03Y C038 122.3(4) . . ?
C041 C03Y H5AA 118.9 . . ?
N00Q C03Z C03W 111.6(3) . . ?
N00Q C03Z H6AA 109.3 . . ?
N00Q C03Z HH 109.3 . . ?
C03W C03Z H6AA 109.3 . . ?
C03W C03Z HH 109.3 . . ?
H6AA C03Z HH 108.0 . . ?
N00Y C040 H04A 109.2 . . ?
N00Y C040 H04B 109.2 . . ?
N00Y C040 C042 111.9(3) . . ?
H04A C040 H04B 107.9 . . ?
C042 C040 H04A 109.2 . . ?
C042 C040 H04B 109.2 . . ?
C03Q C041 H041 119.8 . . ?
C03Y C041 C03Q 120.3(3) . . ?
C03Y C041 H041 119.8 . . ?
N00R C042 C040 109.6(3) . . ?
N00R C042 H04C 109.7 . . ?
N00R C042 H04D 109.7 . . ?
C040 C042 H04C 109.7 . . ?
C040 C042 H04D 109.7 . . ?
H04C C042 H04D 108.2 . . ?
N01N C043 H04E 109.9 . . ?
N01N C043 H04F 109.9 . . ?
N01N C043 C044 108.9(3) . . ?
H04E C043 H04F 108.3 . . ?
C044 C043 H04E 109.9 . . ?
C044 C043 H04F 109.9 . . ?
N00Y C044 C043 113.0(3) . . ?
N00Y C044 H04G 109.0 . . ?
N00Y C044 H04H 109.0 . . ?
C043 C044 H04G 109.0 . . ?
C043 C044 H04H 109.0 . . ?
H04G C044 H04H 107.8 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.133 0.250 393.5 101.5 ?
2 0.000 0.133 0.750 393.5 101.5 ?
3 0.500 0.501 0.250 360.1 133.6 ?
4 0.500 0.499 0.750 360.1 133.6 ?

_olex2_submission_original_sample_id 'FRSs 1'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.170
_oxdiff_exptl_absorpt_empirical_full_min 0.798
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1856413'
_audit_update_record             
;
2018-07-17 deposited with the CCDC.
2018-09-14 downloaded from the CCDC.
;
_audit_creation_date             2018-07-17
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            2
_chemical_name_systematic        .
_chemical_formula_moiety         'C114 H108 N16 O12'
_chemical_formula_sum            'C114 H108 N16 O12'
_chemical_formula_weight         1894.16
_chemical_melting_point          'Not measured'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'

_cell_length_a                   19.0205(3)
_cell_length_b                   20.3813(4)
_cell_length_c                   30.1755(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11697.9(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16748
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.3760
_cell_measurement_theta_min      2.7370
_shelx_estimated_absorpt_T_max   0.894
_shelx_estimated_absorpt_T_min   0.894
_exptl_absorpt_coefficient_mu    0.572
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74563
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.076
_exptl_crystal_density_meas      'Not measured'
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4000
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   .
_exptl_transmission_factor_min   .
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            41067
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.691
_diffrn_reflns_theta_min         2.929
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -88.00 -30.00   0.50    0.50    --    0.00 -72.00-150.00  116
  2  ω    -67.00 -41.00   0.50    0.50    --    0.00 -19.00-120.00   52
  3  ω     -7.00  53.00   0.50    0.50    --    0.00  72.00-150.00  120
  4  ω    -16.00  12.00   0.50    0.50    --    0.00 -72.00-150.00   56
  5  ω    -55.00 -11.00   0.50    0.93    --  -98.80  72.00 -30.00   88
  6  ω   -120.00 -86.00   0.50    0.93    --  -98.80 -19.00-150.00   68
  7  ω   -110.00 -68.00   0.50    0.93    --  -98.80  72.00 -30.00   84
  8  ω   -185.00 -85.00   0.50    0.93    --  -98.80 -19.00 -60.00  200
  9  ω   -105.00 -16.00   0.50    0.93    --  -98.80  57.00 -30.00  178
 10  ω   -111.00 -16.00   0.50    0.93    --  -98.80  38.00  90.00  190
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0026026000
_diffrn_orient_matrix_UB_12      -0.0451981000
_diffrn_orient_matrix_UB_13      -0.0408355000
_diffrn_orient_matrix_UB_21      0.0268807000
_diffrn_orient_matrix_UB_22      -0.0565829000
_diffrn_orient_matrix_UB_23      0.0292900000
_diffrn_orient_matrix_UB_31      -0.0764032000
_diffrn_orient_matrix_UB_32      -0.0216126000
_diffrn_orient_matrix_UB_33      0.0089010000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9210
_reflns_number_total             11538
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.489
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     646
_refine_ls_number_reflns         11538
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0540
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0861P)²+2.4632P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1610
_refine_ls_wR_factor_ref         0.1688
_refine_special_details          
;
all nonhydrogen atoms were refined anisotropically. Hydrogen atoms were placed at calculated positions using the riding model and refined isotropically. The instructions AFIX 23 and AFIX 43 were used for the hydrogen atoms on the secondary -CH2- and the aromatic C-H, respectively, with the parameter of Uiso = 1.2 Ueq. A satisfactory disorder model for the solvent moleculeswas not found, therefore the OLEX2 Solvent Mask routine (similar to PLATON/SQUEEZE) was used to mask out the disordered density.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C01K(H01A,H01C), C01L(H01G,H01I), C01O(H01K,H01L), C01P(H01O,H01P), C01R(H01Q,
 H01R), C01T(H01T,H01U), C01U(H01V,H01W), C01V(H01X,H01Y), C01W(H01Z,H),
 C01X(H01,HA), C01Y(H0AA,HB), C01Z(H1AA,HC)
2.b Aromatic/amide H refined with riding coordinates:
 C00G(H00G), C00I(H00I), C00M(H00M), C00N(H00N), C00P(H00P), C00Q(H00Q),
 C00R(H00R), C00W(H00W), C00X(H00X), C00Z(H00Z), C010(H010), C011(H011),
 C013(H013), C014(H014), C019(H019), C01B(H01B), C01D(H01D), C01E(H01E),
 C01F(H01F), C01H(H01H), C01J(H01J), C01M(H01M), C01N(H01N), C01S(H01S)
2.c Idealised tetrahedral OH refined as rotating group:
 O001(H001), O002(H002), O003(H003), O004(H004), O005(H005), O007(H007)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
O001 O 0.35796(8) 1.03023(6) 0.55719(5) 0.0722(4) Uani 1 1 d . . . . .
H001 H 0.3950 1.0375 0.5702 0.108 Uiso 1 1 calc GR . . . .
O002 O 0.56089(7) 0.80214(9) 0.41780(5) 0.0844(4) Uani 1 1 d . . . . .
H002 H 0.5691 0.8282 0.4378 0.127 Uiso 1 1 calc GR . . . .
O003 O 0.16202(10) 1.03659(7) 0.41001(6) 0.0863(5) Uani 1 1 d . . . . .
H003 H 0.1468 1.0426 0.4351 0.129 Uiso 1 1 calc GR . . . .
O004 O 0.53663(8) 0.62091(9) 0.56470(6) 0.0952(6) Uani 1 1 d . . . . .
H004 H 0.5343 0.5861 0.5782 0.143 Uiso 1 1 calc GR . . . .
O005 O 0.34690(10) 0.46993(8) 0.74918(5) 0.0925(5) Uani 1 1 d . . . . .
H005 H 0.3340 0.4485 0.7277 0.139 Uiso 1 1 calc GR . . . .
N006 N 0.46073(9) 1.00718(8) 0.61229(5) 0.0663(4) Uani 1 1 d . . . . .
O007 O 0.51729(9) 0.90709(10) 0.74801(6) 0.0969(5) Uani 1 1 d . . . . .
H007 H 0.5487 0.8974 0.7306 0.145 Uiso 1 1 calc GR . . . .
N008 N 0.59386(8) 0.92993(9) 0.59922(5) 0.0658(4) Uani 1 1 d . . . . .
N009 N 0.57487(8) 0.84556(9) 0.68107(5) 0.0687(4) Uani 1 1 d . . . . .
N00A N 0.52948(9) 0.87774(9) 0.48760(5) 0.0719(4) Uani 1 1 d . . . . .
N00B N 0.11490(9) 1.00328(9) 0.48803(6) 0.0802(5) Uani 1 1 d . . . . .
C00C C 0.29683(8) 0.83560(8) 0.57498(5) 0.0477(4) Uani 1 1 d . . . . .
N00D N 0.28795(11) 0.44751(9) 0.67460(6) 0.0812(5) Uani 1 1 d . . . . .
C00E C 0.34868(8) 0.72369(8) 0.57666(5) 0.0485(4) Uani 1 1 d . . . . .
C00F C 0.28249(8) 0.76344(8) 0.57765(5) 0.0483(4) Uani 1 1 d . . . . .
C00G C 0.34981(8) 0.86283(9) 0.60076(5) 0.0510(4) Uani 1 1 d . . . . .
H00G H 0.3715 0.8367 0.6220 0.061 Uiso 1 1 calc R . . . .
C00H C 0.16380(9) 0.92590(9) 0.43749(5) 0.0543(4) Uani 1 1 d . . . . .
C00I C 0.26495(9) 0.87695(9) 0.54383(5) 0.0528(4) Uani 1 1 d . . . . .
H00I H 0.2292 0.8603 0.5261 0.063 Uiso 1 1 calc R . . . .
C00J C 0.34523(9) 0.78394(8) 0.39720(5) 0.0525(4) Uani 1 1 d . . . . .
C00K C 0.44293(9) 0.82953(8) 0.43954(5) 0.0516(4) Uani 1 1 d . . . . .
C00L C 0.22825(9) 0.84346(8) 0.39629(5) 0.0516(4) Uani 1 1 d . . . . .
C00M C 0.37138(9) 0.82210(8) 0.43113(5) 0.0515(4) Uani 1 1 d . . . . .
H00M H 0.3396 0.8440 0.4493 0.062 Uiso 1 1 calc R . . . .
C00N C 0.36357(9) 0.67195(9) 0.60476(5) 0.0543(4) Uani 1 1 d . . . . .
H00N H 0.3309 0.6606 0.6264 0.065 Uiso 1 1 calc R . . . .
C00O C 0.37197(9) 0.92792(9) 0.59605(5) 0.0537(4) Uani 1 1 d . . . . .
C00P C 0.40012(9) 0.73974(9) 0.54510(5) 0.0546(4) Uani 1 1 d . . . . .
H00P H 0.3917 0.7745 0.5258 0.066 Uiso 1 1 calc R . . . .
C00Q C 0.39437(10) 0.75339(9) 0.36945(5) 0.0563(4) Uani 1 1 d . . . . .
H00Q H 0.3786 0.7274 0.3461 0.068 Uiso 1 1 calc R . . . .
C00R C 0.27377(9) 0.62089(9) 0.70281(5) 0.0571(4) Uani 1 1 d . . . . .
H00R H 0.2432 0.6343 0.6805 0.068 Uiso 1 1 calc R . . . .
C00S C 0.34531(9) 0.78352(10) 0.73345(5) 0.0571(4) Uani 1 1 d . . . . .
N00T N 0.39722(12) 0.42688(9) 0.60221(6) 0.0892(6) Uani 1 1 d . . . . .
C00U C 0.33845(10) 0.96755(9) 0.56415(6) 0.0567(4) Uani 1 1 d . . . . .
C00V C 0.30126(9) 0.66745(10) 0.73092(5) 0.0581(4) Uani 1 1 d . . . . .
C00W C 0.18660(9) 0.86142(8) 0.43167(5) 0.0522(4) Uani 1 1 d . . . . .
H00W H 0.1734 0.8297 0.4522 0.063 Uiso 1 1 calc R . . . .
C00X C 0.24356(9) 0.89113(9) 0.36474(5) 0.0541(4) Uani 1 1 d . . . . .
H00X H 0.2712 0.8799 0.3405 0.065 Uiso 1 1 calc R . . . .
N00Y N 0.48946(10) 0.54085(10) 0.62393(6) 0.0888(6) Uani 1 1 d . . . . .
C00Z C 0.40320(9) 0.77609(10) 0.70641(5) 0.0560(4) Uani 1 1 d . . . . .
H00Z H 0.4030 0.7429 0.6853 0.067 Uiso 1 1 calc R . . . .
C010 C 0.43252(10) 0.95168(9) 0.62086(6) 0.0597(4) Uani 1 1 d . . . . .
H010 H 0.4511 0.9259 0.6434 0.072 Uiso 1 1 calc R . . . .
C011 C 0.28480(9) 0.94141(9) 0.53867(6) 0.0578(4) Uani 1 1 d . . . . .
H011 H 0.2620 0.9676 0.5179 0.069 Uiso 1 1 calc R . . . .
C012 C 0.18096(10) 0.97322(9) 0.40542(6) 0.0607(4) Uani 1 1 d . . . . .
C013 C 0.46514(10) 0.86912(9) 0.47673(6) 0.0584(4) Uani 1 1 d . . . . .
H013 H 0.4307 0.8895 0.4937 0.070 Uiso 1 1 calc R . . . .
C014 C 0.21892(10) 0.95451(9) 0.36840(6) 0.0614(4) Uani 1 1 d . . . . .
H014 H 0.2278 0.9847 0.3460 0.074 Uiso 1 1 calc R . . . .
C015 C 0.28351(9) 0.73873(10) 0.72996(5) 0.0579(4) Uani 1 1 d . . . . .
C016 C 0.29003(10) 0.55405(10) 0.70650(6) 0.0620(5) Uani 1 1 d . . . . .
C017 C 0.46228(9) 0.81670(10) 0.70963(5) 0.0604(4) Uani 1 1 d . . . . .
C018 C 0.42602(9) 0.63600(10) 0.60184(6) 0.0612(5) Uani 1 1 d . . . . .
C019 C 0.52054(9) 0.80909(10) 0.67888(6) 0.0621(5) Uani 1 1 d . . . . .
H019 H 0.5181 0.7769 0.6571 0.075 Uiso 1 1 calc R . . . .
C01A C 0.26638(10) 0.77869(9) 0.39330(5) 0.0564(4) Uani 1 1 d . . . . .
C01B C 0.12802(10) 0.94376(10) 0.47816(6) 0.0649(5) Uani 1 1 d . . . . .
H01B H 0.1142 0.9108 0.4976 0.078 Uiso 1 1 calc R . . . .
C01C C 0.49084(9) 0.79801(10) 0.41145(6) 0.0603(4) Uani 1 1 d . . . . .
C01D C 0.46556(10) 0.76112(9) 0.37600(6) 0.0629(5) Uani 1 1 d . . . . .
H01D H 0.4971 0.7415 0.3565 0.075 Uiso 1 1 calc R . . . .
C01E C 0.46245(10) 0.70604(9) 0.54157(6) 0.0642(5) Uani 1 1 d . . . . .
H01E H 0.4954 0.7184 0.5204 0.077 Uiso 1 1 calc R . . . .
C01F C 0.27124(11) 0.50772(10) 0.67198(7) 0.0689(5) Uani 1 1 d . . . . .
H01F H 0.2464 0.5224 0.6474 0.083 Uiso 1 1 calc R . . . .
C01G C 0.47644(10) 0.65362(11) 0.56953(6) 0.0678(5) Uani 1 1 d . . . . .
C01H C 0.34837(10) 0.83269(12) 0.76575(6) 0.0696(5) Uani 1 1 d . . . . .
H01H H 0.3104 0.8382 0.7848 0.083 Uiso 1 1 calc R . . . .
C01I C 0.33268(11) 0.53371(11) 0.74228(6) 0.0723(6) Uani 1 1 d . . . . .
C01J C 0.34801(10) 0.64540(12) 0.76378(6) 0.0696(5) Uani 1 1 d . . . . .
H01J H 0.3700 0.6760 0.7819 0.084 Uiso 1 1 calc R . . . .
C01K C 0.64859(10) 0.90471(11) 0.62901(7) 0.0721(5) Uani 1 1 d . . . . .
H01A H 0.6557 0.9358 0.6529 0.087 Uiso 1 1 calc R . . . .
H01C H 0.6924 0.9012 0.6127 0.087 Uiso 1 1 calc R . . . .
C01L C 0.63082(10) 0.83868(11) 0.64852(7) 0.0732(5) Uani 1 1 d . . . . .
H01G H 0.6159 0.8091 0.6252 0.088 Uiso 1 1 calc R . . . .
H01I H 0.6722 0.8201 0.6625 0.088 Uiso 1 1 calc R . . . .
C01M C 0.43672(11) 0.57849(11) 0.62940(6) 0.0734(6) Uani 1 1 d . . . . .
H01M H 0.4043 0.5689 0.6516 0.088 Uiso 1 1 calc R . . . .
C01N C 0.36196(11) 0.58053(13) 0.76974(7) 0.0787(6) Uani 1 1 d . . . . .
H01N H 0.3916 0.5675 0.7926 0.094 Uiso 1 1 calc R . . . .
C01O C 0.60143(11) 0.90267(12) 0.55430(7) 0.0721(5) Uani 1 1 d . . . . .
H01K H 0.6025 0.8552 0.5560 0.086 Uiso 1 1 calc R . . . .
H01L H 0.6457 0.9172 0.5417 0.086 Uiso 1 1 calc R . . . .
C01P C 0.58712(12) 1.00121(11) 0.60160(7) 0.0734(6) Uani 1 1 d . . . . .
H01O H 0.5777 1.0183 0.5722 0.088 Uiso 1 1 calc R . . . .
H01P H 0.6312 1.0199 0.6118 0.088 Uiso 1 1 calc R . . . .
C01Q C 0.46291(10) 0.86624(12) 0.74243(6) 0.0732(6) Uani 1 1 d . . . . .
C01R C 0.52826(11) 1.02207(11) 0.63283(7) 0.0723(5) Uani 1 1 d . . . . .
H01Q H 0.5325 0.9988 0.6607 0.087 Uiso 1 1 calc R . . . .
H01R H 0.5316 1.0687 0.6388 0.087 Uiso 1 1 calc R . . . .
C01S C 0.40503(11) 0.87260(13) 0.77015(6) 0.0807(7) Uani 1 1 d . . . . .
H01S H 0.4051 0.9047 0.7921 0.097 Uiso 1 1 calc R . . . .
C01T C 0.54193(13) 0.92358(13) 0.52427(8) 0.0868(7) Uani 1 1 d . . . . .
H01T H 0.4993 0.9274 0.5417 0.104 Uiso 1 1 calc R . . . .
H01U H 0.5525 0.9665 0.5122 0.104 Uiso 1 1 calc R . . . .
C01U C 0.28091(15) 0.40403(12) 0.63691(8) 0.0924(8) Uani 1 1 d . . . . .
H01V H 0.2607 0.4276 0.6121 0.111 Uiso 1 1 calc R . . . .
H01W H 0.2499 0.3678 0.6443 0.111 Uiso 1 1 calc R . . . .
C01V C 0.38366(16) 0.42657(12) 0.55420(8) 0.0961(8) Uani 1 1 d . . . . .
H01X H 0.3333 0.4272 0.5491 0.115 Uiso 1 1 calc R . . . .
H01Y H 0.4023 0.3865 0.5415 0.115 Uiso 1 1 calc R . . . .
C01W C 0.08306(13) 1.01510(15) 0.53144(9) 0.1017(9) Uani 1 1 d . . . . .
H01Z H 0.0888 0.9764 0.5498 0.122 Uiso 1 1 calc R . . . .
H H 0.0331 1.0229 0.5278 0.122 Uiso 1 1 calc R . . . .
C01X C 0.35356(16) 0.37779(12) 0.62434(9) 0.1024(9) Uani 1 1 d . . . . .
H01 H 0.3774 0.3629 0.6509 0.123 Uiso 1 1 calc R . . . .
HA H 0.3479 0.3403 0.6049 0.123 Uiso 1 1 calc R . . . .
C01Y C 0.49145(15) 0.47799(15) 0.64693(9) 0.1031(9) Uani 1 1 d . . . . .
H0AA H 0.4589 0.4786 0.6717 0.124 Uiso 1 1 calc R . . . .
HB H 0.5383 0.4701 0.6584 0.124 Uiso 1 1 calc R . . . .
C01Z C 0.47135(16) 0.42383(15) 0.61480(10) 0.1112(11) Uani 1 1 d . . . . .
H1AA H 0.5002 0.4274 0.5884 0.133 Uiso 1 1 calc R . . . .
HC H 0.4809 0.3816 0.6284 0.133 Uiso 1 1 calc R . . . .


_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 H001 0.8200 . ?
O001 C00U 1.347(2) . ?
O002 H002 0.8200 . ?
O002 C01C 1.349(2) . ?
O003 H003 0.8200 . ?
O003 C012 1.348(2) . ?
O004 H004 0.8200 . ?
O004 C01G 1.333(2) . ?
O005 H005 0.8200 . ?
O005 C01I 1.344(2) . ?
N006 C010 1.278(2) . ?
N006 C01R 1.458(2) . ?
O007 H007 0.8200 . ?
O007 C01Q 1.338(3) . ?
N008 C01K 1.468(2) . ?
N008 C01O 1.472(3) . ?
N008 C01P 1.460(3) . ?
N009 C019 1.275(2) . ?
N009 C01L 1.455(2) . ?
N00A C013 1.279(2) . ?
N00A C01T 1.467(3) . ?
N00B C01B 1.274(2) . ?
N00B C01W 1.463(3) . ?
C00C C00F 1.498(2) . ?
C00C C00G 1.389(2) . ?
C00C C00I 1.401(2) . ?
N00D C01F 1.270(3) . ?
N00D C01U 1.448(3) . ?
C00E C00F 1.497(2) . ?
C00E C00N 1.382(2) . ?
C00E C00P 1.404(2) . ?
C00F C00F 1.352(3) 2_565 ?
C00G H00G 0.9300 . ?
C00G C00O 1.399(2) . ?
C00H C00W 1.395(2) . ?
C00H C012 1.405(3) . ?
C00H C01B 1.450(2) . ?
C00I H00I 0.9300 . ?
C00I C011 1.376(2) . ?
C00J C00M 1.379(2) . ?
C00J C00Q 1.401(2) . ?
C00J C01A 1.508(2) . ?
C00K C00M 1.393(2) . ?
C00K C013 1.445(2) . ?
C00K C01C 1.401(2) . ?
C00L C00W 1.379(2) . ?
C00L C00X 1.391(2) . ?
C00L C01A 1.509(2) . ?
C00M H00M 0.9300 . ?
C00N H00N 0.9300 . ?
C00N C018 1.399(2) . ?
C00O C00U 1.409(2) . ?
C00O C010 1.457(2) . ?
C00P H00P 0.9300 . ?
C00P C01E 1.374(2) . ?
C00Q H00Q 0.9300 . ?
C00Q C01D 1.377(3) . ?
C00R H00R 0.9300 . ?
C00R C00V 1.376(3) . ?
C00R C016 1.401(3) . ?
C00S C00Z 1.379(2) . ?
C00S C015 1.492(3) . ?
C00S C01H 1.399(3) . ?
N00T C01V 1.472(3) . ?
N00T C01X 1.462(3) . ?
N00T C01Z 1.462(4) . ?
C00U C011 1.384(2) . ?
C00V C015 1.492(3) . ?
C00V C01J 1.406(2) . ?
C00W H00W 0.9300 . ?
C00X H00X 0.9300 . ?
C00X C014 1.379(2) . ?
N00Y C01M 1.274(3) . ?
N00Y C01Y 1.457(3) . ?
C00Z H00Z 0.9300 . ?
C00Z C017 1.399(3) . ?
C010 H010 0.9300 . ?
C011 H011 0.9300 . ?
C012 C014 1.384(3) . ?
C013 H013 0.9300 . ?
C014 H014 0.9300 . ?
C015 C015 1.355(3) 2_565 ?
C016 C01F 1.451(3) . ?
C016 C01I 1.413(3) . ?
C017 C019 1.454(2) . ?
C017 C01Q 1.414(3) . ?
C018 C01G 1.414(2) . ?
C018 C01M 1.452(2) . ?
C019 H019 0.9300 . ?
C01A C01A 1.325(4) 2_565 ?
C01B H01B 0.9300 . ?
C01C C01D 1.393(3) . ?
C01D H01D 0.9300 . ?
C01E H01E 0.9300 . ?
C01E C01G 1.387(3) . ?
C01F H01F 0.9300 . ?
C01H H01H 0.9300 . ?
C01H C01S 1.357(3) . ?
C01I C01N 1.381(3) . ?
C01J H01J 0.9300 . ?
C01J C01N 1.360(3) . ?
C01K H01A 0.9700 . ?
C01K H01C 0.9700 . ?
C01K C01L 1.507(3) . ?
C01L H01G 0.9700 . ?
C01L H01I 0.9700 . ?
C01M H01M 0.9300 . ?
C01N H01N 0.9300 . ?
C01O H01K 0.9700 . ?
C01O H01L 0.9700 . ?
C01O C01T 1.511(3) . ?
C01P H01O 0.9700 . ?
C01P H01P 0.9700 . ?
C01P C01R 1.524(3) . ?
C01Q C01S 1.389(3) . ?
C01R H01Q 0.9700 . ?
C01R H01R 0.9700 . ?
C01S H01S 0.9300 . ?
C01T H01T 0.9700 . ?
C01T H01U 0.9700 . ?
C01U H01V 0.9700 . ?
C01U H01W 0.9700 . ?
C01U C01X 1.530(3) . ?
C01V H01X 0.9700 . ?
C01V H01Y 0.9700 . ?
C01V C01W 1.512(3) 2_565 ?
C01W C01V 1.512(3) 2_565 ?
C01W H01Z 0.9700 . ?
C01W H 0.9700 . ?
C01X H01 0.9700 . ?
C01X HA 0.9700 . ?
C01Y H0AA 0.9700 . ?
C01Y HB 0.9700 . ?
C01Y C01Z 1.518(4) . ?
C01Z H1AA 0.9700 . ?
C01Z HC 0.9700 . ?

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
C00U O001 H001 109.5 . . ?
C01C O002 H002 109.5 . . ?
C012 O003 H003 109.5 . . ?
C01G O004 H004 109.5 . . ?
C01I O005 H005 109.5 . . ?
C010 N006 C01R 117.91(17) . . ?
C01Q O007 H007 109.5 . . ?
C01K N008 C01O 111.25(17) . . ?
C01P N008 C01K 112.36(16) . . ?
C01P N008 C01O 115.43(16) . . ?
C019 N009 C01L 120.12(18) . . ?
C013 N00A C01T 115.80(18) . . ?
C01B N00B C01W 116.6(2) . . ?
C00G C00C C00F 119.63(14) . . ?
C00G C00C C00I 116.72(16) . . ?
C00I C00C C00F 123.23(14) . . ?
C01F N00D C01U 121.3(2) . . ?
C00N C00E C00F 124.94(14) . . ?
C00N C00E C00P 116.82(15) . . ?
C00P C00E C00F 118.25(14) . . ?
C00E C00F C00C 112.15(13) . . ?
C00F C00F C00C 124.36(18) 2_565 . ?
C00F C00F C00E 123.33(19) 2_565 . ?
C00C C00G H00G 118.6 . . ?
C00C C00G C00O 122.72(15) . . ?
C00O C00G H00G 118.6 . . ?
C00W C00H C012 119.20(16) . . ?
C00W C00H C01B 119.27(17) . . ?
C012 C00H C01B 121.33(17) . . ?
C00C C00I H00I 118.9 . . ?
C011 C00I C00C 122.13(16) . . ?
C011 C00I H00I 118.9 . . ?
C00M C00J C00Q 117.00(16) . . ?
C00M C00J C01A 117.17(15) . . ?
C00Q C00J C01A 125.83(16) . . ?
C00M C00K C013 119.20(15) . . ?
C00M C00K C01C 118.39(16) . . ?
C01C C00K C013 122.40(16) . . ?
C00W C00L C00X 117.70(15) . . ?
C00W C00L C01A 123.68(15) . . ?
C00X C00L C01A 118.00(15) . . ?
C00J C00M C00K 123.32(16) . . ?
C00J C00M H00M 118.3 . . ?
C00K C00M H00M 118.3 . . ?
C00E C00N H00N 118.8 . . ?
C00E C00N C018 122.34(15) . . ?
C018 C00N H00N 118.8 . . ?
C00G C00O C00U 118.46(15) . . ?
C00G C00O C010 120.08(15) . . ?
C00U C00O C010 121.22(17) . . ?
C00E C00P H00P 118.8 . . ?
C01E C00P C00E 122.49(16) . . ?
C01E C00P H00P 118.8 . . ?
C00J C00Q H00Q 119.4 . . ?
C01D C00Q C00J 121.28(17) . . ?
C01D C00Q H00Q 119.4 . . ?
C00V C00R H00R 118.7 . . ?
C00V C00R C016 122.53(16) . . ?
C016 C00R H00R 118.7 . . ?
C00Z C00S C015 121.34(16) . . ?
C00Z C00S C01H 117.24(17) . . ?
C01H C00S C015 121.34(16) . . ?
C01X N00T C01V 110.3(2) . . ?
C01Z N00T C01V 115.1(2) . . ?
C01Z N00T C01X 113.59(19) . . ?
O001 C00U C00O 121.71(16) . . ?
O001 C00U C011 118.78(16) . . ?
C011 C00U C00O 119.50(17) . . ?
C00R C00V C015 125.01(15) . . ?
C00R C00V C01J 117.04(19) . . ?
C01J C00V C015 117.93(18) . . ?
C00H C00W H00W 119.1 . . ?
C00L C00W C00H 121.74(16) . . ?
C00L C00W H00W 119.1 . . ?
C00L C00X H00X 119.0 . . ?
C014 C00X C00L 121.91(17) . . ?
C014 C00X H00X 119.0 . . ?
C01M N00Y C01Y 119.23(19) . . ?
C00S C00Z H00Z 118.8 . . ?
C00S C00Z C017 122.36(17) . . ?
C017 C00Z H00Z 118.8 . . ?
N006 C010 C00O 121.48(17) . . ?
N006 C010 H010 119.3 . . ?
C00O C010 H010 119.3 . . ?
C00I C011 C00U 120.45(16) . . ?
C00I C011 H011 119.8 . . ?
C00U C011 H011 119.8 . . ?
O003 C012 C00H 121.66(18) . . ?
O003 C012 C014 119.11(18) . . ?
C014 C012 C00H 119.23(16) . . ?
N00A C013 C00K 123.74(17) . . ?
N00A C013 H013 118.1 . . ?
C00K C013 H013 118.1 . . ?
C00X C014 C012 120.01(17) . . ?
C00X C014 H014 120.0 . . ?
C012 C014 H014 120.0 . . ?
C00V C015 C00S 114.59(15) . . ?
C015 C015 C00S 122.3(2) 2_565 . ?
C015 C015 C00V 122.9(2) 2_565 . ?
C00R C016 C01F 121.43(16) . . ?
C00R C016 C01I 118.21(19) . . ?
C01I C016 C01F 119.95(19) . . ?
C00Z C017 C019 120.32(17) . . ?
C00Z C017 C01Q 118.55(17) . . ?
C01Q C017 C019 121.10(18) . . ?
C00N C018 C01G 119.12(16) . . ?
C00N C018 C01M 120.39(16) . . ?
C01G C018 C01M 120.34(16) . . ?
N009 C019 C017 121.51(19) . . ?
N009 C019 H019 119.2 . . ?
C017 C019 H019 119.2 . . ?
C00J C01A C00L 114.29(15) . . ?
C01A C01A C00J 122.0(2) 2_565 . ?
C01A C01A C00L 123.1(2) 2_565 . ?
N00B C01B C00H 121.9(2) . . ?
N00B C01B H01B 119.0 . . ?
C00H C01B H01B 119.0 . . ?
O002 C01C C00K 121.88(17) . . ?
O002 C01C C01D 118.93(17) . . ?
C01D C01C C00K 119.19(17) . . ?
C00Q C01D C01C 120.75(16) . . ?
C00Q C01D H01D 119.6 . . ?
C01C C01D H01D 119.6 . . ?
C00P C01E H01E 119.9 . . ?
C00P C01E C01G 120.22(16) . . ?
C01G C01E H01E 119.9 . . ?
N00D C01F C016 121.5(2) . . ?
N00D C01F H01F 119.2 . . ?
C016 C01F H01F 119.2 . . ?
O004 C01G C018 122.07(17) . . ?
O004 C01G C01E 118.92(16) . . ?
C01E C01G C018 119.01(16) . . ?
C00S C01H H01H 119.0 . . ?
C01S C01H C00S 122.04(18) . . ?
C01S C01H H01H 119.0 . . ?
O005 C01I C016 121.2(2) . . ?
O005 C01I C01N 119.61(19) . . ?
C01N C01I C016 119.2(2) . . ?
C00V C01J H01J 119.1 . . ?
C01N C01J C00V 121.8(2) . . ?
C01N C01J H01J 119.1 . . ?
N008 C01K H01A 109.0 . . ?
N008 C01K H01C 109.0 . . ?
N008 C01K C01L 113.13(16) . . ?
H01A C01K H01C 107.8 . . ?
C01L C01K H01A 109.0 . . ?
C01L C01K H01C 109.0 . . ?
N009 C01L C01K 109.97(18) . . ?
N009 C01L H01G 109.7 . . ?
N009 C01L H01I 109.7 . . ?
C01K C01L H01G 109.7 . . ?
C01K C01L H01I 109.7 . . ?
H01G C01L H01I 108.2 . . ?
N00Y C01M C018 121.50(18) . . ?
N00Y C01M H01M 119.3 . . ?
C018 C01M H01M 119.3 . . ?
C01I C01N H01N 119.6 . . ?
C01J C01N C01I 120.89(18) . . ?
C01J C01N H01N 119.6 . . ?
N008 C01O H01K 109.2 . . ?
N008 C01O H01L 109.2 . . ?
N008 C01O C01T 111.87(18) . . ?
H01K C01O H01L 107.9 . . ?
C01T C01O H01K 109.2 . . ?
C01T C01O H01L 109.2 . . ?
N008 C01P H01O 109.2 . . ?
N008 C01P H01P 109.2 . . ?
N008 C01P C01R 111.87(17) . . ?
H01O C01P H01P 107.9 . . ?
C01R C01P H01O 109.2 . . ?
C01R C01P H01P 109.2 . . ?
O007 C01Q C017 122.61(18) . . ?
O007 C01Q C01S 118.60(19) . . ?
C01S C01Q C017 118.79(19) . . ?
N006 C01R C01P 109.05(16) . . ?
N006 C01R H01Q 109.9 . . ?
N006 C01R H01R 109.9 . . ?
C01P C01R H01Q 109.9 . . ?
C01P C01R H01R 109.9 . . ?
H01Q C01R H01R 108.3 . . ?
C01H C01S C01Q 121.0(2) . . ?
C01H C01S H01S 119.5 . . ?
C01Q C01S H01S 119.5 . . ?
N00A C01T C01O 113.2(2) . . ?
N00A C01T H01T 108.9 . . ?
N00A C01T H01U 108.9 . . ?
C01O C01T H01T 108.9 . . ?
C01O C01T H01U 108.9 . . ?
H01T C01T H01U 107.8 . . ?
N00D C01U H01V 109.9 . . ?
N00D C01U H01W 109.9 . . ?
N00D C01U C01X 109.0(2) . . ?
H01V C01U H01W 108.3 . . ?
C01X C01U H01V 109.9 . . ?
C01X C01U H01W 109.9 . . ?
N00T C01V H01X 109.3 . . ?
N00T C01V H01Y 109.3 . . ?
N00T C01V C01W 111.7(3) . 2_565 ?
H01X C01V H01Y 107.9 . . ?
C01W C01V H01X 109.3 2_565 . ?
C01W C01V H01Y 109.3 2_565 . ?
N00B C01W C01V 111.3(3) . 2_565 ?
N00B C01W H01Z 109.4 . . ?
N00B C01W H 109.4 . . ?
C01V C01W H01Z 109.4 2_565 . ?
C01V C01W H 109.4 2_565 . ?
H01Z C01W H 108.0 . . ?
N00T C01X C01U 112.78(19) . . ?
N00T C01X H01 109.0 . . ?
N00T C01X HA 109.0 . . ?
C01U C01X H01 109.0 . . ?
C01U C01X HA 109.0 . . ?
H01 C01X HA 107.8 . . ?
N00Y C01Y H0AA 109.8 . . ?
N00Y C01Y HB 109.8 . . ?
N00Y C01Y C01Z 109.2(2) . . ?
H0AA C01Y HB 108.3 . . ?
C01Z C01Y H0AA 109.8 . . ?
C01Z C01Y HB 109.8 . . ?
N00T C01Z C01Y 112.2(2) . . ?
N00T C01Z H1AA 109.2 . . ?
N00T C01Z HC 109.2 . . ?
C01Y C01Z H1AA 109.2 . . ?
C01Y C01Z HC 109.2 . . ?
H1AA C01Z HC 107.9 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.250 0.250 -0.618 1472.5 125.2 ?
2 -0.250 -0.250 -0.752 1472.5 125.2 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.256
_oxdiff_exptl_absorpt_empirical_full_min 0.761
