data_1a
_audit_creation_date               2023-09-26
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number       '2014/7'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C50 H64 O14, 0.6(H2 O)'
_chemical_formula_sum              'C50 H65.20 O14.60'
_chemical_formula_weight           899.82
_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' 0.0181 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'
 '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             14
_space_group_name_H-M_alt          'P 1 21/c 1'
_space_group_name_Hall             '-P 2ybc'
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                     9.8336(3)
_cell_length_b                     26.7597(8)
_cell_length_c                     18.6548(5)
_cell_angle_alpha                  90
_cell_angle_beta                   93.7560(10)
_cell_angle_gamma                  90
_cell_volume                       4898.4(2)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      9971
_cell_measurement_temperature      100.15
_cell_measurement_theta_max        65.638
_cell_measurement_theta_min        2.892
_shelx_estimated_absorpt_T_max     0.898
_shelx_estimated_absorpt_T_min     0.879
_exptl_absorpt_coefficient_mu      0.733
_exptl_absorpt_correction_T_max    0.7528
_exptl_absorpt_correction_T_min    0.4081
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1290 before and 0.0691 after correction.
The Ratio of minimum to maximum transmission is 0.5421.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              ?
_exptl_crystal_density_diffrn      1.220
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               1928
_exptl_crystal_size_max            0.18
_exptl_crystal_size_mid            0.16
_exptl_crystal_size_min            0.15
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0890
_diffrn_reflns_av_unetI/netI       0.0659
_diffrn_reflns_Laue_measured_fraction_full  0.993
_diffrn_reflns_Laue_measured_fraction_max  0.993
_diffrn_reflns_limit_h_max         11
_diffrn_reflns_limit_h_min         -10
_diffrn_reflns_limit_k_max         26
_diffrn_reflns_limit_k_min         -31
_diffrn_reflns_limit_l_max         22
_diffrn_reflns_limit_l_min         -22
_diffrn_reflns_number              41022
_diffrn_reflns_point_group_measured_fraction_full  0.993
_diffrn_reflns_point_group_measured_fraction_max  0.993
_diffrn_reflns_theta_full          66.802
_diffrn_reflns_theta_max           66.802
_diffrn_reflns_theta_min           2.892
_diffrn_ambient_temperature        100.15
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.993
_diffrn_measured_fraction_theta_max  0.993
_diffrn_measurement_device_type    'CCD area detector'
_diffrn_measurement_method         'phi and omega scans'
_diffrn_radiation_monochromator    graphite
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54178
_diffrn_source                     ?
_diffrn_source_current             1.1
_diffrn_source_power               0.055
_diffrn_source_voltage             50.0
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  5657
_reflns_number_total               8636
_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.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'SAINT V8.40B (?, 2016)'
_computing_data_collection         ?
_computing_data_reduction          'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics      'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max           0.477
_refine_diff_density_min           -0.408
_refine_diff_density_rms           0.058
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.325
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       745
_refine_ls_number_reflns           8636
_refine_ls_number_restraints       614
_refine_ls_R_factor_all            0.1207
_refine_ls_R_factor_gt             0.0981
_refine_ls_restrained_S_all        1.453
_refine_ls_shift/su_max            0.000
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.3190
_refine_ls_wR_factor_ref           0.3492
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O12-C4
 2.5 with sigma of 0.04
 C5A-O12A
 2.5 with sigma of 0.04
 O00{-C8
 2.5 with sigma of 0.04
 O1-C11
 2.5 with sigma of 0.04
 O3A-C3A
 2.5 with sigma of 0.04
 C1A-C018 \\sim C1-C018 \\sim C9-C6 \\sim C01H-C01G \\sim C8-C2A \\sim C7-C2
\\sim C4A-C3A \\sim C4-C3 ~
 C5A-C11 \\sim C5-C01I \\sim C10-C012 \\sim C01A-C012
 with sigma of 0.02
 O005-C018 \\sim O2-C01H \\sim O2A-C1A \\sim O2-C1 \\sim O2A-C9 \\sim O00Z-C2
\\sim O00{-C6 \\sim O00{-C2A
 \\sim O00Z-C01G \\sim O3A-C4A \\sim O3-C4 \\sim O3-C7 \\sim O3A-C8 \\sim
O12A-C3A \\sim O12-C3 \\sim O12-C5 ~
 O12A-C11 \\sim O00V-C01I \\sim O1-C5A \\sim O00V-C01A \\sim O1-C10
 with sigma of 0.02
 O4-C12 \\sim O00W-C01J
 with sigma of 0.02
 C01J-C015 \\sim C12-C015
 with sigma of 0.02
 O4-C01M \\sim O00W-C01M
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O00V \\sim O00Z \\sim C012 \\sim C018 \\sim C01A \\sim C01G \\sim C01H \\sim
C01I \\sim C5 \\sim O12 \\sim C1 \\sim O2 \\sim C2 \\sim O3 \\sim C7 \\sim C8
\\sim C3 \\sim C4: within 2A with sigma of 0.03 and sigma for terminal atoms of
0.06 within 2A
O001 \\sim C012 \\sim C018 \\sim C8 \\sim O00{ \\sim C6 \\sim C9 \\sim C1A
\\sim O2A \\sim C2A \\sim O1 \\sim C10 \\sim C11 \\sim C5A \\sim O12A \\sim C3A
\\sim O3A \\sim C4A \\sim O005: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
O001 \\sim O005 \\sim O00V \\sim O00Z \\sim C012 \\sim C018 \\sim C01A \\sim
C01G \\sim C01H \\sim C01I \\sim C5 \\sim O12 \\sim C1 \\sim O2 \\sim C2 \\sim
O3 \\sim C7 \\sim C3 \\sim C4: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
C01N \\sim C01O \\sim O013 \\sim O00Y: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
C015 \\sim C12 \\sim C01J \\sim O4 \\sim O00W \\sim C01M: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08 within 2A
C01K \\sim O013: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C01D \\sim C019: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C2 \\sim O00Z: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Uanis(C01K) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
4. Others
 Sof(H01C)=Sof(H01D)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(O00{)=Sof(C6)=Sof(H6A)=
 Sof(H6B)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(O2A)=
 Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(O1)=Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(C11)=
 Sof(H11A)=Sof(H11B)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(O12A)=Sof(C3A)=Sof(H3AA)=
 Sof(H3AB)=Sof(O3A)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=1-FVAR(1)
 Sof(O00V)=Sof(O00Z)=Sof(H01A)=Sof(H01B)=Sof(C01A)=Sof(H01S)=Sof(H01T)=
 Sof(C01G)=Sof(H01Z)=Sof(HB)=Sof(C01H)=Sof(H01)=Sof(HC)=Sof(C01I)=Sof(H1)=
 Sof(HD)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(O12)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(O2)=
 Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(O3)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(C3)=Sof(H3A)=
 Sof(H3B)=Sof(C4)=Sof(H4A)=Sof(H4B)=FVAR(1)
 Sof(H01O)=Sof(H01P)=1-FVAR(2)
 Sof(H01M)=Sof(H01N)=FVAR(2)
 Sof(H01I)=Sof(H01J)=Sof(HH)=Sof(HI)=Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(O4)=1-
 FVAR(3)
 Sof(O00W)=Sof(H01G)=Sof(H01H)=Sof(C01J)=Sof(H2)=Sof(HE)=Sof(H4)=Sof(HG)=FVAR(3)
 Fixed Sof: O017(0.6) H7(0.6) H(0.6)
5.a Free rotating group:
 O017(H7,H)
5.b Secondary CH2 refined with riding coordinates:
 C012(H01A,H01B), C012(H01C,H01D), C014(H01E,H01F), C015(H01G,H01H), C015(H01I,
 H01J), C016(H01K,H01L), C018(H01M,H01N), C018(H01O,H01P), C019(H01Q,H01R),
 C01A(H01S,H01T), C01B(H01U,H01V), C01D(H01W,H01X), C01E(H01Y,HA), C01G(H01Z,
 HB), C01H(H01,HC), C01I(H1,HD), C01J(H2,HE), C01K(H3,HF), C01M(H4,HG), C01M(HH,
 HI), C01N(H5,HJ), C01O(H6,HK), C5(H5A,H5B), C1(H1A,H1B), C2(H2A,H2B), C7(H7A,
 H7B), C8(H8A,H8B), C3(H3A,H3B), C4(H4A,H4B), C6(H6A,H6B), C9(H9A,H9B),
 C1A(H1AA,H1AB), C2A(H2AA,H2AB), C10(H10A,H10B), C11(H11A,H11B), C5A(H5AA,H5AB),
  C3A(H3AA,H3AB), C4A(H4AA,H4AB), C12(H12A,H12B)
5.c Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00D(H00D), C00F(H00F), C00G(H00G), C00H(H00H), C00I(H00I),
 C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M), C00O(H00O), C00P(H00P),
 C00Q(H00Q), C00S(H00S), C00T(H00T), C00X(H00X)
;
_atom_sites_solution_hydrogens     mixed
_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 0.0434(3) 0.57260(10) 0.47511(15) 0.1111(9) Uani 1 1 d . U . . .
 O002 O 1.1209(2) 0.56083(10) 0.82000(13) 0.1003(7) Uani 1 1 d . . . . .
 O003 O 0.5304(3) 0.38749(12) 0.84855(15) 0.1225(10) Uani 1 1 d . . . . .
 C004 C 0.5250(3) 0.54833(10) 0.65149(15) 0.0711(7) Uani 1 1 d . . . . .
 O005 O 0.6408(3) 0.70171(12) 0.39596(15) 0.1308(11) Uani 1 1 d D U . . .
 C006 C 0.6395(3) 0.57468(10) 0.63766(14) 0.0714(7) Uani 1 1 d . . . . .
 C007 C 0.7655(3) 0.57210(10) 0.68625(15) 0.0705(7) Uani 1 1 d . . . . .
 C008 C 0.5286(3) 0.50653(11) 0.70443(14) 0.0710(7) Uani 1 1 d . . . . .
 C009 C 0.3916(3) 0.55673(10) 0.61075(14) 0.0686(6) Uani 1 1 d . . . . .
 C00A C 0.6449(3) 0.60717(11) 0.57329(15) 0.0730(7) Uani 1 1 d . . . . .
 C00B C 0.1562(3) 0.56992(12) 0.52088(16) 0.0798(8) Uani 1 1 d . . . . .
 C00C C 0.7609(3) 0.57771(12) 0.75990(16) 0.0795(8) Uani 1 1 d . . . . .
 H00C H 0.6756 0.5839 0.7793 0.095 Uiso 1 1 calc R U . . .
 C00D C 0.6229(3) 0.46802(12) 0.70015(16) 0.0823(8) Uani 1 1 d . . . . .
 H00D H 0.6857 0.4693 0.6636 0.099 Uiso 1 1 calc R U . . .
 C00E C 1.0012(3) 0.56552(11) 0.77873(17) 0.0790(8) Uani 1 1 d . . . . .
 C00F C 0.3111(3) 0.51674(10) 0.58761(14) 0.0720(7) Uani 1 1 d . . . . .
 H00F H 0.3366 0.4840 0.6031 0.086 Uiso 1 1 calc R U . . .
 C00G C 0.8763(3) 0.57465(12) 0.80603(16) 0.0822(8) Uani 1 1 d . . . . .
 H00G H 0.8698 0.5788 0.8563 0.099 Uiso 1 1 calc R U . . .
 C00H C 0.2277(3) 0.61097(12) 0.54760(17) 0.0810(8) Uani 1 1 d . . . . .
 H00H H 0.1974 0.6437 0.5351 0.097 Uiso 1 1 calc R U . . .
 C00I C 0.3425(3) 0.60432(11) 0.59212(16) 0.0767(7) Uani 1 1 d . . . . .
 H00I H 0.3901 0.6328 0.6109 0.092 Uiso 1 1 calc R U . . .
 C00J C 0.8942(3) 0.56369(12) 0.65988(17) 0.0811(8) Uani 1 1 d . . . . .
 H00J H 0.9018 0.5603 0.6096 0.097 Uiso 1 1 calc R U . . .
 C00K C 1.0086(3) 0.56027(13) 0.70534(17) 0.0827(8) Uani 1 1 d . . . . .
 H00K H 1.0943 0.5542 0.6863 0.099 Uiso 1 1 calc R U . . .
 C00L C 0.1962(3) 0.52276(11) 0.54319(16) 0.0822(8) Uani 1 1 d . . . . .
 H00L H 0.1440 0.4945 0.5277 0.099 Uiso 1 1 calc R U . . .
 C00M C 0.6970(3) 0.65526(13) 0.57735(18) 0.0878(8) Uani 1 1 d . . . . .
 H00M H 0.7355 0.6673 0.6221 0.105 Uiso 1 1 calc R U . . .
 O00N O 0.6459(4) 0.32644(15) 0.96841(18) 0.1466(12) Uani 1 1 d . . . . .
 C00O C 0.4367(3) 0.50314(13) 0.75787(16) 0.0846(8) Uani 1 1 d . . . . .
 H00O H 0.3701 0.5285 0.7617 0.102 Uiso 1 1 calc R U . . .
 C00P C 0.5945(3) 0.59062(12) 0.50650(15) 0.0793(8) Uani 1 1 d . . . . .
 H00P H 0.5603 0.5575 0.5020 0.095 Uiso 1 1 calc R U . . .
 C00Q C 0.6283(4) 0.42820(13) 0.74692(18) 0.0912(9) Uani 1 1 d . . . . .
 H00Q H 0.6941 0.4025 0.7428 0.109 Uiso 1 1 calc R U . . .
 O00R O 0.8712(5) 0.28984(16) 1.0631(2) 0.1561(13) Uani 1 1 d . . . . .
 C00S C 0.5921(4) 0.62062(13) 0.44593(17) 0.0883(9) Uani 1 1 d . . . . .
 H00S H 0.5572 0.6081 0.4007 0.106 Uiso 1 1 calc R U . . .
 C00T C 0.4407(3) 0.46364(15) 0.80530(18) 0.0951(10) Uani 1 1 d . . . . .
 H00T H 0.3775 0.4622 0.8416 0.114 Uiso 1 1 calc R U . . .
 C00U C 0.5364(4) 0.42604(14) 0.80028(17) 0.0922(9) Uani 1 1 d . . . . .
 O00V O -0.0052(11) 0.5880(6) 0.3197(6) 0.130(4) Uani 0.500(8) 1 d D U P A 1
 O00W O 1.2913(6) 0.52020(19) 0.9458(2) 0.1226(18) Uani 0.742(9) 1 d D U P B
 1
 C00X C 0.6942(4) 0.68626(13) 0.5177(2) 0.0986(10) Uani 1 1 d . . . . .
 H00X H 0.7288 0.7194 0.5217 0.118 Uiso 1 1 calc R U . . .
 O00Y O 1.1461(5) 0.3191(2) 1.0543(3) 0.1870(18) Uani 1 1 d . U . . .
 O00Z O 0.3024(15) 0.8027(6) 0.2156(10) 0.179(5) Uani 0.500(8) 1 d D U P A 1
 C011 C 0.6405(4) 0.66834(14) 0.45191(19) 0.0959(10) Uani 1 1 d . . . . .
 C012 C 0.0142(5) 0.61725(18) 0.4369(3) 0.1254(14) Uani 1 1 d D U . . .
 H01A H 0.1012 0.6321 0.4236 0.151 Uiso 0.500(8) 1 calc R U P A 1
 H01B H -0.0282 0.6411 0.4693 0.151 Uiso 0.500(8) 1 calc R U P A 1
 H01C H 0.0975 0.6338 0.4216 0.151 Uiso 0.500(8) 1 calc R U P A 2
 H01D H -0.0394 0.6410 0.4644 0.151 Uiso 0.500(8) 1 calc R U P A 2
 O013 O 1.2616(5) 0.4112(2) 1.0240(4) 0.210(2) Uani 1 1 d . U . . .
 C014 C 0.6298(6) 0.34959(19) 0.8460(3) 0.1320(16) Uani 1 1 d . . . . .
 H01E H 0.7217 0.3642 0.8558 0.158 Uiso 1 1 calc R U . . .
 H01F H 0.6256 0.3345 0.7975 0.158 Uiso 1 1 calc R U . . .
 C015 C 1.1204(5) 0.57398(19) 0.8946(3) 0.1286(16) Uani 1 1 d D U . . .
 H01G H 1.0551 0.5523 0.9182 0.154 Uiso 0.742(9) 1 calc R U P B 1
 H01H H 1.0898 0.6090 0.8989 0.154 Uiso 0.742(9) 1 calc R U P B 1
 H01I H 1.1853 0.6021 0.9019 0.154 Uiso 0.258(9) 1 calc R U P B 2
 H01J H 1.0288 0.5879 0.9013 0.154 Uiso 0.258(9) 1 calc R U P B 2
 C016 C 0.6049(7) 0.30877(19) 0.9025(3) 0.1412(17) Uani 1 1 d . . . . .
 H01K H 0.5069 0.3001 0.9009 0.169 Uiso 1 1 calc R U . . .
 H01L H 0.6569 0.2782 0.8920 0.169 Uiso 1 1 calc R U . . .
 O017 O 0.8158(7) 0.3175(2) 0.7028(3) 0.1331(18) Uani 0.6 1 d G . P . .
 H7 H 0.8170 0.3455 0.6790 0.200 Uiso 0.6 1 d G U P . .
 H H 0.8964 0.3040 0.7045 0.200 Uiso 0.6 1 d G U P . .
 C018 C 0.5898(7) 0.6843(2) 0.3275(2) 0.151(2) Uani 1 1 d D U . . .
 H01M H 0.4895 0.6810 0.3273 0.181 Uiso 0.56(10) 1 calc R U P A 1
 H01N H 0.6280 0.6508 0.3190 0.181 Uiso 0.56(10) 1 calc R U P A 1
 H01O H 0.5042 0.6652 0.3307 0.181 Uiso 0.44(10) 1 calc R U P A 2
 H01P H 0.6575 0.6633 0.3046 0.181 Uiso 0.44(10) 1 calc R U P A 2
 C019 C 0.7601(9) 0.2601(3) 1.0387(4) 0.179(2) Uani 1 1 d . U . . .
 H01Q H 0.7426 0.2346 1.0755 0.215 Uiso 1 1 calc R U . . .
 H01R H 0.7820 0.2425 0.9943 0.215 Uiso 1 1 calc R U . . .
 C01A C -0.0760(11) 0.6118(4) 0.3714(6) 0.117(4) Uani 0.500(8) 1 d D U P A 1
 H01S H -0.1574 0.5920 0.3818 0.140 Uiso 0.500(8) 1 calc R U P A 1
 H01T H -0.1067 0.6452 0.3538 0.140 Uiso 0.500(8) 1 calc R U P A 1
 C01B C 1.0921(13) 0.2896(4) 1.1101(5) 0.203(4) Uani 1 1 d . . . . .
 H01U H 1.1641 0.2674 1.1316 0.243 Uiso 1 1 calc R U . . .
 H01V H 1.0616 0.3118 1.1483 0.243 Uiso 1 1 calc R U . . .
 C01D C 0.6346(7) 0.2915(3) 1.0240(3) 0.164(2) Uani 1 1 d . U . . .
 H01W H 0.5564 0.2692 1.0113 0.197 Uiso 1 1 calc R U . . .
 H01X H 0.6150 0.3096 1.0684 0.197 Uiso 1 1 calc R U . . .
 C01E C 0.9852(12) 0.2617(3) 1.0828(4) 0.184(3) Uani 1 1 d . . . . .
 H01Y H 0.9613 0.2368 1.1191 0.221 Uiso 1 1 calc R U . . .
 HA H 1.0134 0.2432 1.0402 0.221 Uiso 1 1 calc R U . . .
 C01G C 0.412(2) 0.8264(5) 0.2509(9) 0.143(5) Uani 0.500(8) 1 d D U P A 1
 H01Z H 0.3979 0.8288 0.3029 0.172 Uiso 0.500(8) 1 calc R U P A 1
 HB H 0.4220 0.8605 0.2316 0.172 Uiso 0.500(8) 1 calc R U P A 1
 C01H C 0.5385(17) 0.7950(4) 0.2385(7) 0.147(4) Uani 0.500(8) 1 d D U P A 1
 H01 H 0.5399 0.7850 0.1874 0.176 Uiso 0.500(8) 1 calc R U P A 1
 HC H 0.6226 0.8139 0.2523 0.176 Uiso 0.500(8) 1 calc R U P A 1
 C01I C -0.0946(17) 0.5719(6) 0.2630(8) 0.153(6) Uani 0.500(8) 1 d D U P A 1
 H1 H -0.1703 0.5960 0.2546 0.184 Uiso 0.500(8) 1 calc R U P A 1
 HD H -0.1334 0.5389 0.2742 0.184 Uiso 0.500(8) 1 calc R U P A 1
 C01J C 1.2537(7) 0.5684(2) 0.9301(4) 0.123(2) Uani 0.742(9) 1 d D U P B 1
 H2 H 1.3213 0.5832 0.8993 0.148 Uiso 0.742(9) 1 calc R U P B 1
 HE H 1.2570 0.5878 0.9754 0.148 Uiso 0.742(9) 1 calc R U P B 1
 C01K C 1.3430(8) 0.4523(4) 1.0201(6) 0.218(3) Uani 1 1 d . U . . .
 H3 H 1.3980 0.4484 0.9779 0.261 Uiso 1 1 calc R U . . .
 HF H 1.4069 0.4529 1.0633 0.261 Uiso 1 1 calc R U . . .
 C01M C 1.2715(9) 0.5028(3) 1.0142(5) 0.195(3) Uani 1 1 d D U . . .
 H4 H 1.1731 0.4990 1.0211 0.234 Uiso 0.742(9) 1 calc R U P B 1
 HG H 1.3114 0.5262 1.0509 0.234 Uiso 0.742(9) 1 calc R U P B 1
 HH H 1.2132 0.5089 1.0546 0.234 Uiso 0.258(9) 1 calc R U P B 2
 HI H 1.3365 0.5308 1.0104 0.234 Uiso 0.258(9) 1 calc R U P B 2
 C01N C 1.3239(9) 0.3647(4) 1.0236(7) 0.221(3) Uani 1 1 d . U . . .
 H5 H 1.4234 0.3692 1.0331 0.265 Uiso 1 1 calc R U . . .
 HJ H 1.3085 0.3500 0.9750 0.265 Uiso 1 1 calc R U . . .
 C01O C 1.2768(10) 0.3312(4) 1.0741(6) 0.212(3) Uani 1 1 d . U . . .
 H6 H 1.3341 0.3007 1.0761 0.254 Uiso 1 1 calc R U . . .
 HK H 1.2822 0.3468 1.1223 0.254 Uiso 1 1 calc R U . . .
 C5 C -0.0111(19) 0.5682(5) 0.1958(9) 0.167(5) Uani 0.500(8) 1 d D U P A 1
 H5A H 0.0694 0.5468 0.2076 0.201 Uiso 0.500(8) 1 calc R U P A 1
 H5B H -0.0676 0.5513 0.1572 0.201 Uiso 0.500(8) 1 calc R U P A 1
 O12 O 0.0335(11) 0.6136(4) 0.1695(5) 0.166(3) Uani 0.500(8) 1 d D U P A 1
 C1 C 0.6247(18) 0.7189(6) 0.2671(8) 0.149(5) Uani 0.500(8) 1 d D U P A 1
 H1A H 0.7186 0.7322 0.2731 0.179 Uiso 0.500(8) 1 calc R U P A 1
 H1B H 0.6084 0.7035 0.2190 0.179 Uiso 0.500(8) 1 calc R U P A 1
 O2 O 0.5276(18) 0.7533(4) 0.2820(8) 0.135(4) Uani 0.500(8) 1 d D U P A 1
 C2 C 0.1715(18) 0.8171(8) 0.2277(11) 0.191(5) Uani 0.500(8) 1 d D U P A 1
 H2A H 0.1667 0.8540 0.2241 0.230 Uiso 0.500(8) 1 calc R U P A 1
 H2B H 0.1540 0.8081 0.2777 0.230 Uiso 0.500(8) 1 calc R U P A 1
 O3 O 0.0056(19) 0.7541(7) 0.1418(10) 0.253(6) Uani 0.500(8) 1 d D U P A 1
 C7 C 0.054(3) 0.7947(10) 0.1770(15) 0.202(8) Uani 0.500(8) 1 d D U P A 1
 H7A H -0.0261 0.8036 0.2041 0.243 Uiso 0.500(8) 1 calc R U P A 1
 H7B H 0.0516 0.8192 0.1372 0.243 Uiso 0.500(8) 1 calc R U P A 1
 C8 C 0.0268(19) 0.7553(6) 0.2041(8) 0.201(6) Uani 0.500(8) 1 d D U P A 2
 H8A H 0.0550 0.7432 0.2530 0.242 Uiso 0.500(8) 1 calc R U P A 2
 H8B H -0.0726 0.7614 0.2027 0.242 Uiso 0.500(8) 1 calc R U P A 2
 C3 C -0.032(2) 0.6461(7) 0.1221(12) 0.223(7) Uani 0.500(8) 1 d D U P A 1
 H3A H -0.1265 0.6341 0.1126 0.267 Uiso 0.500(8) 1 calc R U P A 1
 H3B H 0.0131 0.6440 0.0763 0.267 Uiso 0.500(8) 1 calc R U P A 1
 C4 C -0.038(3) 0.7042(7) 0.145(2) 0.255(9) Uani 0.500(8) 1 d D U P A 1
 H4A H -0.1368 0.7098 0.1330 0.306 Uiso 0.500(8) 1 calc R U P A 1
 H4B H -0.0313 0.6999 0.1974 0.306 Uiso 0.500(8) 1 calc R U P A 1
 O00{ O 0.2339(11) 0.7938(4) 0.2078(7) 0.134(4) Uani 0.500(8) 1 d D U P A 2
 C6 C 0.2874(15) 0.8248(4) 0.2607(6) 0.124(4) Uani 0.500(8) 1 d D U P A 2
 H6A H 0.2494 0.8177 0.3074 0.149 Uiso 0.500(8) 1 calc R U P A 2
 H6B H 0.2719 0.8604 0.2481 0.149 Uiso 0.500(8) 1 calc R U P A 2
 C9 C 0.4430(18) 0.8107(6) 0.2614(10) 0.156(6) Uani 0.500(8) 1 d D U P A 2
 H9A H 0.4698 0.8046 0.2120 0.187 Uiso 0.500(8) 1 calc R U P A 2
 H9B H 0.4999 0.8381 0.2827 0.187 Uiso 0.500(8) 1 calc R U P A 2
 C1A C 0.564(2) 0.7357(6) 0.2855(10) 0.152(7) Uani 0.500(8) 1 d D U P A 2
 H1AA H 0.6499 0.7551 0.2909 0.183 Uiso 0.500(8) 1 calc R U P A 2
 H1AB H 0.5486 0.7274 0.2339 0.183 Uiso 0.500(8) 1 calc R U P A 2
 O2A O 0.4597(11) 0.7674(4) 0.3029(6) 0.142(3) Uani 0.500(8) 1 d D U P A 2
 C2A C 0.0951(14) 0.8043(6) 0.1938(10) 0.141(5) Uani 0.500(8) 1 d D U P A 2
 H2AA H 0.0766 0.8167 0.1441 0.169 Uiso 0.500(8) 1 calc R U P A 2
 H2AB H 0.0639 0.8296 0.2277 0.169 Uiso 0.500(8) 1 calc R U P A 2
 O1 O -0.003(2) 0.5968(8) 0.3125(10) 0.201(9) Uani 0.500(8) 1 d D U P A 2
 C10 C -0.070(2) 0.5939(11) 0.3737(8) 0.229(10) Uani 0.500(8) 1 d D U P A 2
 H10A H -0.0894 0.5585 0.3845 0.274 Uiso 0.500(8) 1 calc R U P A 2
 H10B H -0.1587 0.6116 0.3667 0.274 Uiso 0.500(8) 1 calc R U P A 2
 C11 C -0.0782(18) 0.6066(9) 0.1824(8) 0.181(6) Uani 0.500(8) 1 d D U P A 2
 H11A H -0.0309 0.5896 0.1440 0.218 Uiso 0.500(8) 1 calc R U P A 2
 H11B H -0.1762 0.6083 0.1666 0.218 Uiso 0.500(8) 1 calc R U P A 2
 C5A C -0.062(3) 0.5745(9) 0.2509(12) 0.239(11) Uani 0.500(8) 1 d D U P A 2
 H5AA H -0.1540 0.5625 0.2619 0.287 Uiso 0.500(8) 1 calc R U P A 2
 H5AB H -0.0076 0.5447 0.2402 0.287 Uiso 0.500(8) 1 calc R U P A 2
 O12A O -0.030(3) 0.6534(9) 0.1891(9) 0.284(8) Uani 0.500(8) 1 d D U P A 2
 C3A C -0.144(2) 0.6662(14) 0.1500(16) 0.313(11) Uani 0.500(8) 1 d D U P A 2
 H3AA H -0.2046 0.6901 0.1730 0.376 Uiso 0.500(8) 1 calc R U P A 2
 H3AB H -0.1949 0.6383 0.1258 0.376 Uiso 0.500(8) 1 calc R U P A 2
 O3A O 0.0482(12) 0.7191(4) 0.1589(5) 0.164(4) Uani 0.500(8) 1 d D U P A 2
 C4A C -0.028(3) 0.6906(10) 0.1060(7) 0.226(8) Uani 0.500(8) 1 d D U P A 2
 H4AA H 0.0296 0.6645 0.0854 0.271 Uiso 0.500(8) 1 calc R U P A 2
 H4AB H -0.0670 0.7121 0.0668 0.271 Uiso 0.500(8) 1 calc R U P A 2
 C12 C 1.148(3) 0.5423(10) 0.9501(11) 0.178(7) Uani 0.258(9) 1 d D U P B 2
 H12A H 1.0609 0.5400 0.9738 0.213 Uiso 0.258(9) 1 calc R U P B 2
 H12B H 1.2103 0.5614 0.9837 0.213 Uiso 0.258(9) 1 calc R U P B 2
 O4 O 1.199(2) 0.4944(8) 0.9528(9) 0.160(6) Uani 0.258(9) 1 d D U P B 2


_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 C00B 1.357(4) . ?
 O001 C012 1.411(5) . ?
 O002 C00E 1.370(4) . ?
 O002 C015 1.435(5) . ?
 O003 C00U 1.373(4) . ?
 O003 C014 1.412(5) . ?
 C004 C006 1.367(4) . ?
 C004 C008 1.491(4) . ?
 C004 C009 1.490(4) . ?
 O005 C011 1.374(4) . ?
 O005 C018 1.419(5) . ?
 C006 C007 1.488(4) . ?
 C006 C00A 1.486(4) . ?
 C007 C00C 1.386(4) . ?
 C007 C00J 1.405(4) . ?
 C008 C00D 1.392(4) . ?
 C008 C00O 1.391(4) . ?
 C009 C00F 1.383(4) . ?
 C009 C00I 1.397(4) . ?
 C00A C00M 1.385(4) . ?
 C00A C00P 1.383(4) . ?
 C00B C00H 1.380(4) . ?
 C00B C00L 1.378(4) . ?
 C00C H00C 0.9500 . ?
 C00C C00G 1.380(4) . ?
 C00D H00D 0.9500 . ?
 C00D C00Q 1.376(4) . ?
 C00E C00G 1.382(4) . ?
 C00E C00K 1.383(4) . ?
 C00F H00F 0.9500 . ?
 C00F C00L 1.366(4) . ?
 C00G H00G 0.9500 . ?
 C00H H00H 0.9500 . ?
 C00H C00I 1.369(4) . ?
 C00I H00I 0.9500 . ?
 C00J H00J 0.9500 . ?
 C00J C00K 1.367(4) . ?
 C00K H00K 0.9500 . ?
 C00L H00L 0.9500 . ?
 C00M H00M 0.9500 . ?
 C00M C00X 1.388(5) . ?
 O00N C016 1.354(6) . ?
 O00N C01D 1.406(6) . ?
 C00O H00O 0.9500 . ?
 C00O C00T 1.377(5) . ?
 C00P H00P 0.9500 . ?
 C00P C00S 1.385(4) . ?
 C00Q H00Q 0.9500 . ?
 C00Q C00U 1.389(5) . ?
 O00R C019 1.403(8) . ?
 O00R C01E 1.380(9) . ?
 C00S H00S 0.9500 . ?
 C00S C011 1.365(5) . ?
 C00T H00T 0.9500 . ?
 C00T C00U 1.385(5) . ?
 O00V C01A 1.381(11) . ?
 O00V C01I 1.400(11) . ?
 O00W C01J 1.369(7) . ?
 O00W C01M 1.384(8) . ?
 C00X H00X 0.9500 . ?
 C00X C011 1.389(5) . ?
 O00Y C01B 1.435(10) . ?
 O00Y C01O 1.353(10) . ?
 O00Z C01G 1.377(13) . ?
 O00Z C2 1.377(13) . ?
 C012 H01A 0.9900 . ?
 C012 H01B 0.9900 . ?
 C012 H01C 0.9900 . ?
 C012 H01D 0.9900 . ?
 C012 C01A 1.469(10) . ?
 C012 C10 1.531(14) . ?
 O013 C01K 1.364(9) . ?
 O013 C01N 1.388(10) . ?
 C014 H01E 0.9900 . ?
 C014 H01F 0.9900 . ?
 C014 C016 1.548(6) . ?
 C015 H01G 0.9900 . ?
 C015 H01H 0.9900 . ?
 C015 H01I 0.9900 . ?
 C015 H01J 0.9900 . ?
 C015 C01J 1.438(7) . ?
 C015 C12 1.352(16) . ?
 C016 H01K 0.9900 . ?
 C016 H01L 0.9900 . ?
 O017 H7 0.8703 . ?
 O017 H 0.8701 . ?
 C018 H01M 0.9900 . ?
 C018 H01N 0.9900 . ?
 C018 H01O 0.9900 . ?
 C018 H01P 0.9900 . ?
 C018 C1 1.515(12) . ?
 C018 C1A 1.594(12) . ?
 C019 H01Q 0.9900 . ?
 C019 H01R 0.9900 . ?
 C019 C01D 1.503(10) . ?
 C01A H01S 0.9900 . ?
 C01A H01T 0.9900 . ?
 C01B H01U 0.9900 . ?
 C01B H01V 0.9900 . ?
 C01B C01E 1.362(12) . ?
 C01D H01W 0.9900 . ?
 C01D H01X 0.9900 . ?
 C01E H01Y 0.9900 . ?
 C01E HA 0.9900 . ?
 C01G H01Z 0.9900 . ?
 C01G HB 0.9900 . ?
 C01G C01H 1.534(14) . ?
 C01H H01 0.9900 . ?
 C01H HC 0.9900 . ?
 C01H O2 1.387(11) . ?
 C01I H1 0.9900 . ?
 C01I HD 0.9900 . ?
 C01I C5 1.545(14) . ?
 C01J H2 0.9900 . ?
 C01J HE 0.9900 . ?
 C01K H3 0.9900 . ?
 C01K HF 0.9900 . ?
 C01K C01M 1.523(10) . ?
 C01M H4 0.9900 . ?
 C01M HG 0.9900 . ?
 C01M HH 0.9900 . ?
 C01M HI 0.9900 . ?
 C01M O4 1.330(14) . ?
 C01N H5 0.9900 . ?
 C01N HJ 0.9900 . ?
 C01N C01O 1.402(13) . ?
 C01O H6 0.9900 . ?
 C01O HK 0.9900 . ?
 C5 H5A 0.9900 . ?
 C5 H5B 0.9900 . ?
 C5 O12 1.391(11) . ?
 O12 C3 1.369(12) . ?
 C1 H1A 0.9900 . ?
 C1 H1B 0.9900 . ?
 C1 O2 1.369(13) . ?
 C2 H2A 0.9900 . ?
 C2 H2B 0.9900 . ?
 C2 C7 1.565(15) . ?
 O3 C7 1.340(13) . ?
 O3 C4 1.407(14) . ?
 C7 H7A 0.9900 . ?
 C7 H7B 0.9900 . ?
 C8 H8A 0.9900 . ?
 C8 H8B 0.9900 . ?
 C8 C2A 1.492(14) . ?
 C8 O3A 1.311(13) . ?
 C3 H3A 0.9900 . ?
 C3 H3B 0.9900 . ?
 C3 C4 1.613(15) . ?
 C4 H4A 0.9900 . ?
 C4 H4B 0.9900 . ?
 O00{ C6 1.369(11) . ?
 O00{ C2A 1.402(13) . ?
 C6 H6A 0.9900 . ?
 C6 H6B 0.9900 . ?
 C6 C9 1.575(14) . ?
 C9 H9A 0.9900 . ?
 C9 H9B 0.9900 . ?
 C9 O2A 1.397(10) . ?
 C1A H1AA 0.9900 . ?
 C1A H1AB 0.9900 . ?
 C1A O2A 1.385(14) . ?
 C2A H2AA 0.9900 . ?
 C2A H2AB 0.9900 . ?
 O1 C10 1.362(13) . ?
 O1 C5A 1.391(13) . ?
 C10 H10A 0.9900 . ?
 C10 H10B 0.9900 . ?
 C11 H11A 0.9900 . ?
 C11 H11B 0.9900 . ?
 C11 C5A 1.540(14) . ?
 C11 O12A 1.343(13) . ?
 C5A H5AA 0.9900 . ?
 C5A H5AB 0.9900 . ?
 O12A C3A 1.344(14) . ?
 C3A H3AA 0.9900 . ?
 C3A H3AB 0.9900 . ?
 C3A C4A 1.590(15) . ?
 O3A C4A 1.421(12) . ?
 C4A H4AA 0.9900 . ?
 C4A H4AB 0.9900 . ?
 C12 H12A 0.9900 . ?
 C12 H12B 0.9900 . ?
 C12 O4 1.377(18) . ?

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
 C00B O001 C012 119.6(3) . . ?
 C00E O002 C015 117.7(3) . . ?
 C00U O003 C014 117.3(3) . . ?
 C006 C004 C008 121.9(2) . . ?
 C006 C004 C009 122.3(2) . . ?
 C009 C004 C008 115.6(2) . . ?
 C011 O005 C018 116.9(3) . . ?
 C004 C006 C007 121.6(2) . . ?
 C004 C006 C00A 121.8(2) . . ?
 C00A C006 C007 116.5(2) . . ?
 C00C C007 C006 121.3(2) . . ?
 C00C C007 C00J 116.9(3) . . ?
 C00J C007 C006 121.8(2) . . ?
 C00D C008 C004 120.3(2) . . ?
 C00O C008 C004 122.4(3) . . ?
 C00O C008 C00D 117.3(3) . . ?
 C00F C009 C004 120.6(2) . . ?
 C00F C009 C00I 116.5(2) . . ?
 C00I C009 C004 122.9(3) . . ?
 C00M C00A C006 122.1(3) . . ?
 C00P C00A C006 120.7(3) . . ?
 C00P C00A C00M 117.1(3) . . ?
 O001 C00B C00H 124.2(3) . . ?
 O001 C00B C00L 116.4(3) . . ?
 C00L C00B C00H 119.4(3) . . ?
 C007 C00C H00C 118.9 . . ?
 C00G C00C C007 122.2(3) . . ?
 C00G C00C H00C 118.9 . . ?
 C008 C00D H00D 118.8 . . ?
 C00Q C00D C008 122.4(3) . . ?
 C00Q C00D H00D 118.8 . . ?
 O002 C00E C00G 124.1(3) . . ?
 O002 C00E C00K 116.6(3) . . ?
 C00G C00E C00K 119.3(3) . . ?
 C009 C00F H00F 119.0 . . ?
 C00L C00F C009 122.1(3) . . ?
 C00L C00F H00F 119.0 . . ?
 C00C C00G C00E 119.6(3) . . ?
 C00C C00G H00G 120.2 . . ?
 C00E C00G H00G 120.2 . . ?
 C00B C00H H00H 120.1 . . ?
 C00I C00H C00B 119.8(3) . . ?
 C00I C00H H00H 120.1 . . ?
 C009 C00I H00I 119.1 . . ?
 C00H C00I C009 121.8(3) . . ?
 C00H C00I H00I 119.1 . . ?
 C007 C00J H00J 119.4 . . ?
 C00K C00J C007 121.1(3) . . ?
 C00K C00J H00J 119.4 . . ?
 C00E C00K H00K 119.6 . . ?
 C00J C00K C00E 120.8(3) . . ?
 C00J C00K H00K 119.6 . . ?
 C00B C00L H00L 120.0 . . ?
 C00F C00L C00B 120.0(3) . . ?
 C00F C00L H00L 120.0 . . ?
 C00A C00M H00M 119.2 . . ?
 C00A C00M C00X 121.6(3) . . ?
 C00X C00M H00M 119.2 . . ?
 C016 O00N C01D 113.8(5) . . ?
 C008 C00O H00O 119.4 . . ?
 C00T C00O C008 121.2(3) . . ?
 C00T C00O H00O 119.4 . . ?
 C00A C00P H00P 118.8 . . ?
 C00A C00P C00S 122.4(3) . . ?
 C00S C00P H00P 118.8 . . ?
 C00D C00Q H00Q 120.5 . . ?
 C00D C00Q C00U 119.1(3) . . ?
 C00U C00Q H00Q 120.5 . . ?
 C01E O00R C019 112.2(6) . . ?
 C00P C00S H00S 120.4 . . ?
 C011 C00S C00P 119.2(3) . . ?
 C011 C00S H00S 120.4 . . ?
 C00O C00T H00T 119.8 . . ?
 C00O C00T C00U 120.3(3) . . ?
 C00U C00T H00T 119.8 . . ?
 O003 C00U C00Q 124.0(3) . . ?
 O003 C00U C00T 116.3(3) . . ?
 C00T C00U C00Q 119.7(3) . . ?
 C01A O00V C01I 110.5(11) . . ?
 C01J O00W C01M 117.5(6) . . ?
 C00M C00X H00X 120.4 . . ?
 C00M C00X C011 119.3(3) . . ?
 C011 C00X H00X 120.4 . . ?
 C01O O00Y C01B 108.9(9) . . ?
 C2 O00Z C01G 120(2) . . ?
 O005 C011 C00X 115.3(3) . . ?
 C00S C011 O005 124.4(3) . . ?
 C00S C011 C00X 120.4(3) . . ?
 O001 C012 H01A 108.4 . . ?
 O001 C012 H01B 108.4 . . ?
 O001 C012 H01C 112.3 . . ?
 O001 C012 H01D 112.3 . . ?
 O001 C012 C01A 115.4(6) . . ?
 O001 C012 C10 97.2(11) . . ?
 H01A C012 H01B 107.5 . . ?
 H01C C012 H01D 109.9 . . ?
 C01A C012 H01A 108.4 . . ?
 C01A C012 H01B 108.4 . . ?
 C10 C012 H01C 112.3 . . ?
 C10 C012 H01D 112.3 . . ?
 C01K O013 C01N 117.5(7) . . ?
 O003 C014 H01E 109.6 . . ?
 O003 C014 H01F 109.6 . . ?
 O003 C014 C016 110.1(4) . . ?
 H01E C014 H01F 108.2 . . ?
 C016 C014 H01E 109.6 . . ?
 C016 C014 H01F 109.6 . . ?
 O002 C015 H01G 109.4 . . ?
 O002 C015 H01H 109.4 . . ?
 O002 C015 H01I 106.0 . . ?
 O002 C015 H01J 106.0 . . ?
 O002 C015 C01J 111.1(5) . . ?
 H01G C015 H01H 108.0 . . ?
 H01I C015 H01J 106.3 . . ?
 C01J C015 H01G 109.4 . . ?
 C01J C015 H01H 109.4 . . ?
 C12 C015 O002 125.2(11) . . ?
 C12 C015 H01I 106.0 . . ?
 C12 C015 H01J 106.0 . . ?
 O00N C016 C014 108.7(4) . . ?
 O00N C016 H01K 110.0 . . ?
 O00N C016 H01L 110.0 . . ?
 C014 C016 H01K 110.0 . . ?
 C014 C016 H01L 110.0 . . ?
 H01K C016 H01L 108.3 . . ?
 H7 O017 H 109.5 . . ?
 O005 C018 H01M 109.1 . . ?
 O005 C018 H01N 109.1 . . ?
 O005 C018 H01O 111.5 . . ?
 O005 C018 H01P 111.5 . . ?
 O005 C018 C1 112.7(9) . . ?
 O005 C018 C1A 101.2(9) . . ?
 H01M C018 H01N 107.8 . . ?
 H01O C018 H01P 109.3 . . ?
 C1 C018 H01M 109.1 . . ?
 C1 C018 H01N 109.1 . . ?
 C1A C018 H01O 111.5 . . ?
 C1A C018 H01P 111.5 . . ?
 O00R C019 H01Q 109.5 . . ?
 O00R C019 H01R 109.5 . . ?
 O00R C019 C01D 110.7(6) . . ?
 H01Q C019 H01R 108.1 . . ?
 C01D C019 H01Q 109.5 . . ?
 C01D C019 H01R 109.5 . . ?
 O00V C01A C012 108.7(8) . . ?
 O00V C01A H01S 109.9 . . ?
 O00V C01A H01T 109.9 . . ?
 C012 C01A H01S 109.9 . . ?
 C012 C01A H01T 109.9 . . ?
 H01S C01A H01T 108.3 . . ?
 O00Y C01B H01U 109.6 . . ?
 O00Y C01B H01V 109.6 . . ?
 H01U C01B H01V 108.2 . . ?
 C01E C01B O00Y 110.1(8) . . ?
 C01E C01B H01U 109.6 . . ?
 C01E C01B H01V 109.6 . . ?
 O00N C01D C019 113.8(5) . . ?
 O00N C01D H01W 108.8 . . ?
 O00N C01D H01X 108.8 . . ?
 C019 C01D H01W 108.8 . . ?
 C019 C01D H01X 108.8 . . ?
 H01W C01D H01X 107.7 . . ?
 O00R C01E H01Y 108.9 . . ?
 O00R C01E HA 108.9 . . ?
 C01B C01E O00R 113.2(7) . . ?
 C01B C01E H01Y 108.9 . . ?
 C01B C01E HA 108.9 . . ?
 H01Y C01E HA 107.8 . . ?
 O00Z C01G H01Z 110.3 . . ?
 O00Z C01G HB 110.3 . . ?
 O00Z C01G C01H 107.0(13) . . ?
 H01Z C01G HB 108.6 . . ?
 C01H C01G H01Z 110.3 . . ?
 C01H C01G HB 110.3 . . ?
 C01G C01H H01 110.8 . . ?
 C01G C01H HC 110.8 . . ?
 H01 C01H HC 108.8 . . ?
 O2 C01H C01G 104.9(11) . . ?
 O2 C01H H01 110.8 . . ?
 O2 C01H HC 110.8 . . ?
 O00V C01I H1 110.3 . . ?
 O00V C01I HD 110.3 . . ?
 O00V C01I C5 107.0(14) . . ?
 H1 C01I HD 108.6 . . ?
 C5 C01I H1 110.3 . . ?
 C5 C01I HD 110.3 . . ?
 O00W C01J C015 114.9(5) . . ?
 O00W C01J H2 108.5 . . ?
 O00W C01J HE 108.5 . . ?
 C015 C01J H2 108.5 . . ?
 C015 C01J HE 108.5 . . ?
 H2 C01J HE 107.5 . . ?
 O013 C01K H3 108.1 . . ?
 O013 C01K HF 108.1 . . ?
 O013 C01K C01M 116.7(7) . . ?
 H3 C01K HF 107.3 . . ?
 C01M C01K H3 108.1 . . ?
 C01M C01K HF 108.1 . . ?
 O00W C01M C01K 105.8(7) . . ?
 O00W C01M H4 110.6 . . ?
 O00W C01M HG 110.6 . . ?
 C01K C01M H4 110.6 . . ?
 C01K C01M HG 110.6 . . ?
 C01K C01M HH 112.3 . . ?
 C01K C01M HI 112.3 . . ?
 H4 C01M HG 108.7 . . ?
 HH C01M HI 109.8 . . ?
 O4 C01M C01K 97.6(11) . . ?
 O4 C01M HH 112.3 . . ?
 O4 C01M HI 112.3 . . ?
 O013 C01N H5 108.8 . . ?
 O013 C01N HJ 108.8 . . ?
 O013 C01N C01O 113.9(9) . . ?
 H5 C01N HJ 107.7 . . ?
 C01O C01N H5 108.8 . . ?
 C01O C01N HJ 108.8 . . ?
 O00Y C01O C01N 108.7(10) . . ?
 O00Y C01O H6 110.0 . . ?
 O00Y C01O HK 110.0 . . ?
 C01N C01O H6 110.0 . . ?
 C01N C01O HK 110.0 . . ?
 H6 C01O HK 108.3 . . ?
 C01I C5 H5A 108.4 . . ?
 C01I C5 H5B 108.4 . . ?
 H5A C5 H5B 107.5 . . ?
 O12 C5 C01I 115.3(13) . . ?
 O12 C5 H5A 108.4 . . ?
 O12 C5 H5B 108.4 . . ?
 C3 O12 C5 129.5(16) . . ?
 C018 C1 H1A 113.0 . . ?
 C018 C1 H1B 113.0 . . ?
 H1A C1 H1B 110.4 . . ?
 O2 C1 C018 93.7(9) . . ?
 O2 C1 H1A 113.0 . . ?
 O2 C1 H1B 113.0 . . ?
 C1 O2 C01H 109.9(12) . . ?
 O00Z C2 H2A 108.0 . . ?
 O00Z C2 H2B 108.0 . . ?
 O00Z C2 C7 117(2) . . ?
 H2A C2 H2B 107.2 . . ?
 C7 C2 H2A 108.0 . . ?
 C7 C2 H2B 108.0 . . ?
 C7 O3 C4 148(3) . . ?
 C2 C7 H7A 100.3 . . ?
 C2 C7 H7B 100.3 . . ?
 O3 C7 C2 146(3) . . ?
 O3 C7 H7A 100.3 . . ?
 O3 C7 H7B 100.3 . . ?
 H7A C7 H7B 104.3 . . ?
 H8A C8 H8B 107.1 . . ?
 C2A C8 H8A 107.7 . . ?
 C2A C8 H8B 107.7 . . ?
 O3A C8 H8A 107.7 . . ?
 O3A C8 H8B 107.7 . . ?
 O3A C8 C2A 118.3(14) . . ?
 O12 C3 H3A 107.8 . . ?
 O12 C3 H3B 107.8 . . ?
 O12 C3 C4 118.0(17) . . ?
 H3A C3 H3B 107.1 . . ?
 C4 C3 H3A 107.8 . . ?
 C4 C3 H3B 107.8 . . ?
 O3 C4 C3 153(3) . . ?
 O3 C4 H4A 98.4 . . ?
 O3 C4 H4B 98.4 . . ?
 C3 C4 H4A 98.4 . . ?
 C3 C4 H4B 98.4 . . ?
 H4A C4 H4B 103.8 . . ?
 C6 O00{ C2A 109.6(11) . . ?
 O00{ C6 H6A 111.6 . . ?
 O00{ C6 H6B 111.6 . . ?
 O00{ C6 C9 100.8(12) . . ?
 H6A C6 H6B 109.4 . . ?
 C9 C6 H6A 111.6 . . ?
 C9 C6 H6B 111.6 . . ?
 C6 C9 H9A 110.4 . . ?
 C6 C9 H9B 110.4 . . ?
 H9A C9 H9B 108.6 . . ?
 O2A C9 C6 106.5(10) . . ?
 O2A C9 H9A 110.4 . . ?
 O2A C9 H9B 110.4 . . ?
 C018 C1A H1AA 107.2 . . ?
 C018 C1A H1AB 107.2 . . ?
 H1AA C1A H1AB 106.8 . . ?
 O2A C1A C018 120.7(12) . . ?
 O2A C1A H1AA 107.2 . . ?
 O2A C1A H1AB 107.2 . . ?
 C1A O2A C9 116.2(12) . . ?
 C8 C2A H2AA 111.0 . . ?
 C8 C2A H2AB 111.0 . . ?
 O00{ C2A C8 103.9(13) . . ?
 O00{ C2A H2AA 111.0 . . ?
 O00{ C2A H2AB 111.0 . . ?
 H2AA C2A H2AB 109.0 . . ?
 C10 O1 C5A 118(2) . . ?
 C012 C10 H10A 109.5 . . ?
 C012 C10 H10B 109.5 . . ?
 O1 C10 C012 110.5(15) . . ?
 O1 C10 H10A 109.5 . . ?
 O1 C10 H10B 109.5 . . ?
 H10A C10 H10B 108.1 . . ?
 H11A C11 H11B 107.5 . . ?
 C5A C11 H11A 108.5 . . ?
 C5A C11 H11B 108.5 . . ?
 O12A C11 H11A 108.5 . . ?
 O12A C11 H11B 108.5 . . ?
 O12A C11 C5A 115.3(14) . . ?
 O1 C5A C11 117.4(16) . . ?
 O1 C5A H5AA 107.9 . . ?
 O1 C5A H5AB 107.9 . . ?
 C11 C5A H5AA 107.9 . . ?
 C11 C5A H5AB 107.9 . . ?
 H5AA C5A H5AB 107.2 . . ?
 C11 O12A C3A 85(2) . . ?
 O12A C3A H3AA 115.7 . . ?
 O12A C3A H3AB 115.7 . . ?
 O12A C3A C4A 77.3(13) . . ?
 H3AA C3A H3AB 112.7 . . ?
 C4A C3A H3AA 115.7 . . ?
 C4A C3A H3AB 115.7 . . ?
 C8 O3A C4A 138.2(19) . . ?
 C3A C4A H4AA 111.2 . . ?
 C3A C4A H4AB 111.2 . . ?
 O3A C4A C3A 103.1(15) . . ?
 O3A C4A H4AA 111.2 . . ?
 O3A C4A H4AB 111.2 . . ?
 H4AA C4A H4AB 109.1 . . ?
 C015 C12 H12A 104.3 . . ?
 C015 C12 H12B 104.3 . . ?
 C015 C12 O4 131.7(19) . . ?
 H12A C12 H12B 105.6 . . ?
 O4 C12 H12A 104.3 . . ?
 O4 C12 H12B 104.3 . . ?
 C01M O4 C12 92.7(16) . . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 O001 C00B C00H C00I -178.3(3) . . . . ?
 O001 C00B C00L C00F 178.1(3) . . . . ?
 O001 C012 C01A O00V -71.5(11) . . . . ?
 O001 C012 C10 O1 -111(2) . . . . ?
 O002 C00E C00G C00C -178.7(3) . . . . ?
 O002 C00E C00K C00J 179.1(3) . . . . ?
 O002 C015 C01J O00W -76.7(7) . . . . ?
 O002 C015 C12 O4 10(5) . . . . ?
 O003 C014 C016 O00N -75.3(6) . . . . ?
 C004 C006 C007 C00C -48.3(4) . . . . ?
 C004 C006 C007 C00J 131.4(3) . . . . ?
 C004 C006 C00A C00M 133.4(3) . . . . ?
 C004 C006 C00A C00P -45.1(4) . . . . ?
 C004 C008 C00D C00Q -178.7(3) . . . . ?
 C004 C008 C00O C00T 178.8(3) . . . . ?
 C004 C009 C00F C00L -172.2(3) . . . . ?
 C004 C009 C00I C00H 172.2(3) . . . . ?
 O005 C018 C1 O2 -76.2(15) . . . . ?
 O005 C018 C1A O2A -70(2) . . . . ?
 C006 C004 C008 C00D -51.7(4) . . . . ?
 C006 C004 C008 C00O 130.7(3) . . . . ?
 C006 C004 C009 C00F 136.7(3) . . . . ?
 C006 C004 C009 C00I -41.5(4) . . . . ?
 C006 C007 C00C C00G 178.9(3) . . . . ?
 C006 C007 C00J C00K -178.5(3) . . . . ?
 C006 C00A C00M C00X -176.2(3) . . . . ?
 C006 C00A C00P C00S 177.0(3) . . . . ?
 C007 C006 C00A C00M -46.9(4) . . . . ?
 C007 C006 C00A C00P 134.6(3) . . . . ?
 C007 C00C C00G C00E -0.2(5) . . . . ?
 C007 C00J C00K C00E -0.7(5) . . . . ?
 C008 C004 C006 C007 -15.3(4) . . . . ?
 C008 C004 C006 C00A 164.4(2) . . . . ?
 C008 C004 C009 C00F -38.7(3) . . . . ?
 C008 C004 C009 C00I 143.2(3) . . . . ?
 C008 C00D C00Q C00U 0.3(5) . . . . ?
 C008 C00O C00T C00U -0.5(5) . . . . ?
 C009 C004 C006 C007 169.6(2) . . . . ?
 C009 C004 C006 C00A -10.7(4) . . . . ?
 C009 C004 C008 C00D 123.7(3) . . . . ?
 C009 C004 C008 C00O -54.0(4) . . . . ?
 C009 C00F C00L C00B -1.0(4) . . . . ?
 C00A C006 C007 C00C 131.9(3) . . . . ?
 C00A C006 C007 C00J -48.3(4) . . . . ?
 C00A C00M C00X C011 -1.3(5) . . . . ?
 C00A C00P C00S C011 -0.3(5) . . . . ?
 C00B O001 C012 C01A 158.5(7) . . . . ?
 C00B O001 C012 C10 155.0(10) . . . . ?
 C00B C00H C00I C009 1.1(4) . . . . ?
 C00C C007 C00J C00K 1.3(4) . . . . ?
 C00D C008 C00O C00T 1.1(5) . . . . ?
 C00D C00Q C00U O003 178.2(3) . . . . ?
 C00D C00Q C00U C00T 0.4(5) . . . . ?
 C00E O002 C015 C01J -178.4(4) . . . . ?
 C00E O002 C015 C12 118.2(19) . . . . ?
 C00F C009 C00I C00H -6.1(4) . . . . ?
 C00G C00E C00K C00J -0.4(5) . . . . ?
 C00H C00B C00L C00F -4.3(5) . . . . ?
 C00I C009 C00F C00L 6.0(4) . . . . ?
 C00J C007 C00C C00G -0.8(4) . . . . ?
 C00K C00E C00G C00C 0.9(5) . . . . ?
 C00L C00B C00H C00I 4.3(5) . . . . ?
 C00M C00A C00P C00S -1.6(5) . . . . ?
 C00M C00X C011 O005 179.5(3) . . . . ?
 C00M C00X C011 C00S -0.6(6) . . . . ?
 C00O C008 C00D C00Q -1.0(5) . . . . ?
 C00O C00T C00U O003 -178.3(3) . . . . ?
 C00O C00T C00U C00Q -0.3(6) . . . . ?
 C00P C00A C00M C00X 2.4(5) . . . . ?
 C00P C00S C011 O005 -178.7(3) . . . . ?
 C00P C00S C011 C00X 1.4(6) . . . . ?
 O00R C019 C01D O00N 63.7(8) . . . . ?
 C00U O003 C014 C016 -178.4(4) . . . . ?
 O00V C01I C5 O12 -68.0(19) . . . . ?
 O00Y C01B C01E O00R -70.0(9) . . . . ?
 O00Z C01G C01H O2 -74.2(16) . . . . ?
 O00Z C2 C7 O3 40(6) . . . . ?
 C011 O005 C018 C1 -166.4(7) . . . . ?
 C011 O005 C018 C1A 163.2(8) . . . . ?
 C012 O001 C00B C00H 17.3(5) . . . . ?
 C012 O001 C00B C00L -165.2(4) . . . . ?
 O013 C01K C01M O00W -111.7(10) . . . . ?
 O013 C01K C01M O4 -60.8(15) . . . . ?
 O013 C01N C01O O00Y 68.0(11) . . . . ?
 C014 O003 C00U C00Q 4.1(6) . . . . ?
 C014 O003 C00U C00T -177.9(4) . . . . ?
 C015 O002 C00E C00G -10.3(5) . . . . ?
 C015 O002 C00E C00K 170.2(4) . . . . ?
 C015 C12 O4 C01M 143(3) . . . . ?
 C016 O00N C01D C019 90.0(7) . . . . ?
 C018 O005 C011 C00S -1.4(7) . . . . ?
 C018 O005 C011 C00X 178.5(5) . . . . ?
 C018 C1 O2 C01H 174.5(13) . . . . ?
 C018 C1A O2A C9 -178.1(16) . . . . ?
 C019 O00R C01E C01B -176.8(8) . . . . ?
 C01A O00V C01I C5 154.9(13) . . . . ?
 C01B O00Y C01O C01N -173.2(7) . . . . ?
 C01D O00N C016 C014 -176.9(5) . . . . ?
 C01E O00R C019 C01D 175.0(5) . . . . ?
 C01G O00Z C2 C7 170(2) . . . . ?
 C01G C01H O2 C1 170.7(16) . . . . ?
 C01I O00V C01A C012 166.4(11) . . . . ?
 C01I C5 O12 C3 -87(2) . . . . ?
 C01J O00W C01M C01K -170.9(7) . . . . ?
 C01K O013 C01N C01O 136.3(10) . . . . ?
 C01K C01M O4 C12 -175.9(15) . . . . ?
 C01M O00W C01J C015 -96.1(9) . . . . ?
 C01N O013 C01K C01M 175.0(9) . . . . ?
 C01O O00Y C01B C01E -157.1(7) . . . . ?
 C5 O12 C3 C4 129(2) . . . . ?
 O12 C3 C4 O3 101(7) . . . . ?
 C2 O00Z C01G C01H 168.1(15) . . . . ?
 C7 O3 C4 C3 -124(6) . . . . ?
 C8 O3A C4A C3A -58(3) . . . . ?
 C4 O3 C7 C2 59(7) . . . . ?
 O00{ C6 C9 O2A -81.9(16) . . . . ?
 C6 O00{ C2A C8 -124.3(14) . . . . ?
 C6 C9 O2A C1A 151.1(17) . . . . ?
 C2A C8 O3A C4A -115.3(18) . . . . ?
 C2A O00{ C6 C9 -174.2(13) . . . . ?
 C10 O1 C5A C11 128(3) . . . . ?
 C11 O12A C3A C4A -126(2) . . . . ?
 C5A O1 C10 C012 176(2) . . . . ?
 C5A C11 O12A C3A -138(3) . . . . ?
 O12A C11 C5A O1 1(4) . . . . ?
 O12A C3A C4A O3A -53(2) . . . . ?
 O3A C8 C2A O00{ -66.7(19) . . . . ?

_olex2_submission_special_instructions  'No special instructions were received'
