data_wky
_audit_creation_date               2023-12-11
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number       '2018/3'
_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           'C46 H56 O12'
_chemical_formula_sum              'C46 H56 O12'
_chemical_formula_weight           800.90
_chemical_melting_point            ?
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0106 0.0060 '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                     9.799(3)
_cell_length_b                     25.394(9)
_cell_length_c                     18.655(7)
_cell_angle_alpha                  90
_cell_angle_beta                   91.207(13)
_cell_angle_gamma                  90
_cell_volume                       4641(3)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      6283
_cell_measurement_temperature      176.00
_cell_measurement_theta_max        25.319
_cell_measurement_theta_min        2.326
_shelx_estimated_absorpt_T_max     0.984
_shelx_estimated_absorpt_T_min     0.984
_exptl_absorpt_coefficient_mu      0.082
_exptl_absorpt_correction_T_max    0.7454
_exptl_absorpt_correction_T_min    0.6619
_exptl_absorpt_correction_type     ?
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1330 before and 0.0708 after correction.
The Ratio of minimum to maximum transmission is 0.8880.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'dull whiteish colourless'
_exptl_crystal_colour_lustre       dull
_exptl_crystal_colour_modifier     whiteish
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      1.146
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               1712
_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    0.1059
_diffrn_reflns_av_unetI/netI       0.0662
_diffrn_reflns_Laue_measured_fraction_full  0.999
_diffrn_reflns_Laue_measured_fraction_max  0.992
_diffrn_reflns_limit_h_max         12
_diffrn_reflns_limit_h_min         -12
_diffrn_reflns_limit_k_max         31
_diffrn_reflns_limit_k_min         -31
_diffrn_reflns_limit_l_max         23
_diffrn_reflns_limit_l_min         -23
_diffrn_reflns_number              57518
_diffrn_reflns_point_group_measured_fraction_full  0.999
_diffrn_reflns_point_group_measured_fraction_max  0.992
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           26.330
_diffrn_reflns_theta_min           1.940
_diffrn_ambient_temperature        176.00
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.999
_diffrn_measured_fraction_theta_max  0.992
_diffrn_measurement_device_type    'CCD area detector'
_diffrn_measurement_method         'phi and omega scans'
_diffrn_radiation_monochromator    graphite
_diffrn_radiation_type             MoK\a
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     ?
_diffrn_source_current             1.4
_diffrn_source_power               0.07
_diffrn_source_voltage             50.0
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  4912
_reflns_number_total               9361
_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         'SAINT V8.40B (?, 2016)'
_computing_data_collection         ?
_computing_data_reduction          'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max           0.521
_refine_diff_density_min           -0.234
_refine_diff_density_rms           0.046
_refine_ls_extinction_coef         0.0009(5)
_refine_ls_extinction_expression  
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_extinction_method       'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref     1.062
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       524
_refine_ls_number_reflns           9361
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.2054
_refine_ls_R_factor_gt             0.1295
_refine_ls_restrained_S_all        1.062
_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)+(0.0822P)²+8.0760P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.2655
_refine_ls_wR_factor_ref           0.3101
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C014(H01A,H01B), C015(H01C,H01D), C017(H01E,H01F), C018(H01G,H01H), C019(H01I,
 H01J), C01B(H01K,H01L), C01C(H01M,H01N), C01D(H01O,H01P), C01E(H01Q,H01R),
 C01F(H01S,H01T), C01G(H01U,H01V), C01H(H01W,H01X), C01I(H01Y,H), C01J(H01Z,HA),
  C01K(H01,HB), C01L(H1,HC), C01M(H2,HD), C01N(H3,HE), C01O(H4,HF), C01P(H5,HG)
2.b Aromatic/amide H refined with riding coordinates:
 C00A(H00A), C00B(H00B), C00K(H00K), C00M(H00M), C00N(H00N), C00P(H00P),
 C00Q(H00Q), C00S(H00S), C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X),
 C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011)
;
_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 1.0605(4) 0.52170(17) 0.8054(2) 0.0866(12) Uani 1 1 d . . . . .
 O002 O 0.4718(4) 0.35972(17) 0.7925(2) 0.0937(13) Uani 1 1 d . . . . .
 O003 O 0.6708(4) 0.73896(17) 0.4215(2) 0.0937(13) Uani 1 1 d . . . . .
 O004 O 1.1507(4) 0.4351(2) 0.9025(3) 0.1093(15) Uani 1 1 d . . . . .
 O005 O 0.0176(5) 0.6184(2) 0.4687(3) 0.1195(17) Uani 1 1 d . . . . .
 O006 O 0.6001(5) 0.3288(2) 0.9248(3) 0.1086(14) Uani 1 1 d . . . . .
 C007 C 0.3617(5) 0.5630(2) 0.5885(3) 0.0621(13) Uani 1 1 d . . . . .
 C008 C 0.7266(5) 0.56450(19) 0.6732(3) 0.0624(13) Uani 1 1 d . . . . .
 C009 C 0.9475(5) 0.5377(2) 0.7656(3) 0.0671(14) Uani 1 1 d . . . . .
 C00A C 0.8602(5) 0.5611(2) 0.6484(3) 0.0663(13) Uani 1 1 d . . . . .
 H00A H 0.876717 0.568260 0.599394 0.080 Uiso 1 1 calc R U . . .
 C00B C 0.9680(5) 0.5477(2) 0.6929(3) 0.0702(14) Uani 1 1 d . . . . .
 H00B H 1.057184 0.545240 0.674164 0.084 Uiso 1 1 calc R U . . .
 C00C C 0.4835(5) 0.4963(2) 0.6682(3) 0.0663(14) Uani 1 1 d . . . . .
 C00D C 0.6074(5) 0.57528(19) 0.6251(3) 0.0621(13) Uani 1 1 d . . . . .
 C00E C 0.4794(6) 0.4035(2) 0.7488(3) 0.0732(15) Uani 1 1 d . . . . .
 C00F C 0.6251(4) 0.6181(2) 0.5711(3) 0.0604(13) Uani 1 1 d . . . . .
 O00G O 0.2413(7) 0.8094(2) 0.2470(3) 0.1244(17) Uani 1 1 d . . . . .
 O00H O 1.1065(5) 0.3384(2) 0.9826(4) 0.1311(19) Uani 1 1 d . . . . .
 O00I O -0.0404(6) 0.6394(2) 0.3155(3) 0.1333(19) Uani 1 1 d . . . . .
 C00J C 0.4892(5) 0.5468(2) 0.6272(3) 0.0645(13) Uani 1 1 d . . . . .
 C00K C 0.6903(5) 0.6655(2) 0.5879(3) 0.0646(13) Uani 1 1 d . . . . .
 H00K H 0.724412 0.671144 0.635309 0.077 Uiso 1 1 calc R U . . .
 O00L O 0.8318(5) 0.3092(2) 1.0177(3) 0.1263(17) Uani 1 1 d . . . . .
 C00M C 0.7062(5) 0.7044(2) 0.5368(3) 0.0693(14) Uani 1 1 d . . . . .
 H00M H 0.750982 0.736324 0.549512 0.083 Uiso 1 1 calc R U . . .
 C00N C 0.5825(5) 0.4579(2) 0.6609(3) 0.0693(14) Uani 1 1 d . . . . .
 H00N H 0.652989 0.463385 0.627539 0.083 Uiso 1 1 calc R U . . .
 O00O O 0.4939(8) 0.7924(2) 0.3192(3) 0.143(2) Uani 1 1 d . . . . .
 C00P C 0.5827(5) 0.4118(2) 0.7002(3) 0.0714(15) Uani 1 1 d . . . . .
 H00P H 0.652318 0.386248 0.694195 0.086 Uiso 1 1 calc R U . . .
 C00Q C 0.3092(5) 0.6140(2) 0.5922(3) 0.0737(15) Uani 1 1 d . . . . .
 H00Q H 0.353716 0.638686 0.622967 0.088 Uiso 1 1 calc R U . . .
 O00R O 0.0408(6) 0.7269(3) 0.2391(3) 0.145(2) Uani 1 1 d . . . . .
 C00S C 0.1715(5) 0.5457(3) 0.5037(3) 0.0828(18) Uani 1 1 d . . . . .
 H00S H 0.125037 0.521377 0.473135 0.099 Uiso 1 1 calc R U . . .
 C00T C 0.6576(5) 0.6972(2) 0.4672(3) 0.0683(14) Uani 1 1 d . . . . .
 C00U C 0.7099(5) 0.5564(2) 0.7467(3) 0.0732(15) Uani 1 1 d . . . . .
 H00U H 0.621377 0.560085 0.765851 0.088 Uiso 1 1 calc R U . . .
 C00V C 0.5807(5) 0.6122(2) 0.4998(3) 0.0732(15) Uani 1 1 d . . . . .
 H00V H 0.537215 0.580238 0.486189 0.088 Uiso 1 1 calc R U . . .
 C00W C 0.2860(5) 0.5288(2) 0.5447(3) 0.0852(18) Uani 1 1 d . . . . .
 H00W H 0.312445 0.492822 0.542424 0.102 Uiso 1 1 calc R U . . .
 C00X C 0.3775(5) 0.4856(2) 0.7152(3) 0.0823(17) Uani 1 1 d . . . . .
 H00X H 0.305436 0.510328 0.719675 0.099 Uiso 1 1 calc R U . . .
 C00Y C 0.8172(5) 0.5434(2) 0.7925(3) 0.0743(15) Uani 1 1 d . . . . .
 H00Y H 0.802033 0.538320 0.842186 0.089 Uiso 1 1 calc R U . . .
 C00Z C 0.1955(6) 0.6303(2) 0.5531(3) 0.0795(16) Uani 1 1 d . . . . .
 H00Z H 0.163888 0.665450 0.557672 0.095 Uiso 1 1 calc R U . . .
 C010 C 0.5971(5) 0.6507(2) 0.4481(3) 0.0764(16) Uani 1 1 d . . . . .
 H010 H 0.566681 0.644772 0.400039 0.092 Uiso 1 1 calc R U . . .
 C011 C 0.3754(5) 0.4404(2) 0.7549(3) 0.0831(17) Uani 1 1 d . . . . .
 H011 H 0.302832 0.434140 0.786814 0.100 Uiso 1 1 calc R U . . .
 C012 C 0.1273(6) 0.5958(3) 0.5075(3) 0.0849(17) Uani 1 1 d . . . . .
 C014 C 1.1685(7) 0.4896(4) 0.9145(4) 0.113(2) Uani 1 1 d . . . . .
 H01A H 1.253510 0.501776 0.892060 0.135 Uiso 1 1 calc R U . . .
 H01B H 1.175725 0.496744 0.966647 0.135 Uiso 1 1 calc R U . . .
 C015 C 1.0463(7) 0.5185(3) 0.8820(3) 0.104(2) Uani 1 1 d . . . . .
 H01C H 0.961258 0.499445 0.893323 0.125 Uiso 1 1 calc R U . . .
 H01D H 1.040766 0.554337 0.902547 0.125 Uiso 1 1 calc R U . . .
 C017 C 0.5889(7) 0.3270(3) 0.7988(4) 0.099(2) Uani 1 1 d . . . . .
 H01E H 0.672504 0.348831 0.801292 0.118 Uiso 1 1 calc R U . . .
 H01F H 0.594367 0.303645 0.756408 0.118 Uiso 1 1 calc R U . . .
 C018 C 0.5782(7) 0.2944(3) 0.8657(4) 0.103(2) Uani 1 1 d . . . . .
 H01G H 0.486766 0.278057 0.868095 0.124 Uiso 1 1 calc R U . . .
 H01H H 0.647747 0.266147 0.866256 0.124 Uiso 1 1 calc R U . . .
 C019 C 1.0618(10) 0.3178(4) 1.0488(5) 0.129(3) Uani 1 1 d . . . . .
 H01I H 1.031604 0.347095 1.079744 0.155 Uiso 1 1 calc R U . . .
 H01J H 1.138669 0.299701 1.073690 0.155 Uiso 1 1 calc R U . . .
 C01B C 0.5947(8) 0.3048(4) 0.9932(5) 0.136(3) Uani 1 1 d . . . . .
 H01K H 0.515751 0.280462 0.993524 0.163 Uiso 1 1 calc R U . . .
 H01L H 0.578720 0.332392 1.029478 0.163 Uiso 1 1 calc R U . . .
 C01C C 0.0970(13) 0.8169(4) 0.2411(6) 0.157(4) Uani 1 1 d . . . . .
 H01M H 0.077400 0.850751 0.216507 0.188 Uiso 1 1 calc R U . . .
 H01N H 0.058114 0.818634 0.289560 0.188 Uiso 1 1 calc R U . . .
 C01D C 0.9524(8) 0.2818(4) 1.0380(5) 0.126(3) Uani 1 1 d . . . . .
 H01O H 0.975981 0.256338 1.000054 0.151 Uiso 1 1 calc R U . . .
 H01P H 0.937049 0.261947 1.082748 0.151 Uiso 1 1 calc R U . . .
 C01E C 0.6576(10) 0.7272(4) 0.3465(4) 0.142(3) Uani 1 1 d . . . . .
 H01Q H 0.579395 0.703207 0.337509 0.170 Uiso 1 1 calc R U . . .
 H01R H 0.741473 0.709901 0.329467 0.170 Uiso 1 1 calc R U . . .
 C01F C 1.2548(7) 0.4006(5) 0.9364(5) 0.183(5) Uani 1 1 d . . . . .
 H01S H 1.285305 0.375021 0.900012 0.220 Uiso 1 1 calc R U . . .
 H01T H 1.334584 0.422526 0.950131 0.220 Uiso 1 1 calc R U . . .
 C01G C -0.0006(9) 0.6363(4) 0.2457(5) 0.141(3) Uani 1 1 d . . . . .
 H01U H -0.049045 0.606802 0.221663 0.169 Uiso 1 1 calc R U . . .
 H01V H 0.098527 0.628975 0.244562 0.169 Uiso 1 1 calc R U . . .
 C01H C 0.6349(12) 0.7787(4) 0.3080(5) 0.153(4) Uani 1 1 d . . . . .
 H01W H 0.696283 0.806234 0.327944 0.184 Uiso 1 1 calc R U . . .
 H01X H 0.652373 0.774806 0.256190 0.184 Uiso 1 1 calc R U . . .
 C01I C -0.0200(11) 0.5916(4) 0.3511(5) 0.161(4) Uani 1 1 d . . . . .
 H01Y H -0.070513 0.563953 0.324215 0.193 Uiso 1 1 calc R U . . .
 H H 0.078279 0.582758 0.349236 0.193 Uiso 1 1 calc R U . . .
 C01J C -0.0297(10) 0.6850(5) 0.2070(5) 0.152(4) Uani 1 1 d . . . . .
 H01Z H -0.001776 0.681342 0.156528 0.182 Uiso 1 1 calc R U . . .
 HA H -0.128992 0.692192 0.207140 0.182 Uiso 1 1 calc R U . . .
 C01K C 0.3085(16) 0.8475(4) 0.2892(6) 0.185(6) Uani 1 1 d . . . . .
 H01 H 0.278609 0.844780 0.339408 0.222 Uiso 1 1 calc R U . . .
 HB H 0.284883 0.883139 0.271251 0.222 Uiso 1 1 calc R U . . .
 C01L C 0.7146(9) 0.2761(4) 1.0137(5) 0.142(3) Uani 1 1 d . . . . .
 H1 H 0.700893 0.259475 1.060991 0.170 Uiso 1 1 calc R U . . .
 HC H 0.730085 0.247703 0.978399 0.170 Uiso 1 1 calc R U . . .
 C01M C 1.2171(10) 0.3737(4) 0.9940(6) 0.165(4) Uani 1 1 d . . . . .
 H2 H 1.191631 0.399170 1.031635 0.199 Uiso 1 1 calc R U . . .
 HD H 1.296648 0.353476 1.012443 0.199 Uiso 1 1 calc R U . . .
 C01N C 0.0322(10) 0.7732(5) 0.2001(5) 0.148(4) Uani 1 1 d . . . . .
 H3 H -0.064797 0.781697 0.189715 0.178 Uiso 1 1 calc R U . . .
 HE H 0.078599 0.768672 0.153865 0.178 Uiso 1 1 calc R U . . .
 C01O C 0.4571(15) 0.8396(5) 0.2863(6) 0.197(7) Uani 1 1 d . . . . .
 H4 H 0.485532 0.839048 0.235673 0.237 Uiso 1 1 calc R U . . .
 HF H 0.504656 0.869119 0.310762 0.237 Uiso 1 1 calc R U . . .
 C01P C -0.0583(9) 0.5895(4) 0.4211(6) 0.153(4) Uani 1 1 d . . . . .
 H5 H -0.154281 0.601322 0.423596 0.183 Uiso 1 1 calc R U . . .
 HG H -0.055387 0.552207 0.436723 0.183 Uiso 1 1 calc R U . . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 O001 C009 1.382(6) . ?
 O001 C015 1.441(7) . ?
 O002 C00E 1.383(6) . ?
 O002 C017 1.421(7) . ?
 O003 C00T 1.370(6) . ?
 O003 C01E 1.433(8) . ?
 O004 C014 1.412(9) . ?
 O004 C01F 1.476(9) . ?
 O005 C012 1.405(7) . ?
 O005 C01P 1.361(10) . ?
 O006 C018 1.419(8) . ?
 O006 C01B 1.416(8) . ?
 C007 C00J 1.488(7) . ?
 C007 C00Q 1.395(7) . ?
 C007 C00W 1.397(7) . ?
 C008 C00A 1.400(6) . ?
 C008 C00D 1.483(7) . ?
 C008 C00U 1.399(7) . ?
 C009 C00B 1.398(7) . ?
 C009 C00Y 1.390(7) . ?
 C00A H00A 0.9500 . ?
 C00A C00B 1.372(7) . ?
 C00B H00B 0.9500 . ?
 C00C C00J 1.495(7) . ?
 C00C C00N 1.385(7) . ?
 C00C C00X 1.401(7) . ?
 C00D C00F 1.495(7) . ?
 C00D C00J 1.367(6) . ?
 C00E C00P 1.388(7) . ?
 C00E C011 1.390(8) . ?
 C00F C00K 1.394(7) . ?
 C00F C00V 1.399(7) . ?
 O00G C01C 1.429(12) . ?
 O00G C01K 1.403(11) . ?
 O00H C019 1.419(9) . ?
 O00H C01M 1.420(10) . ?
 O00I C01G 1.369(9) . ?
 O00I C01I 1.394(10) . ?
 C00K H00K 0.9500 . ?
 C00K C00M 1.384(7) . ?
 O00L C01D 1.415(8) . ?
 O00L C01L 1.423(9) . ?
 C00M H00M 0.9500 . ?
 C00M C00T 1.385(7) . ?
 C00N H00N 0.9500 . ?
 C00N C00P 1.380(7) . ?
 O00O C01H 1.444(11) . ?
 O00O C01O 1.390(12) . ?
 C00P H00P 0.9500 . ?
 C00Q H00Q 0.9500 . ?
 C00Q C00Z 1.381(7) . ?
 O00R C01J 1.397(11) . ?
 O00R C01N 1.384(9) . ?
 C00S H00S 0.9500 . ?
 C00S C00W 1.411(8) . ?
 C00S C012 1.347(8) . ?
 C00T C010 1.366(7) . ?
 C00U H00U 0.9500 . ?
 C00U C00Y 1.381(7) . ?
 C00V H00V 0.9500 . ?
 C00V C010 1.384(7) . ?
 C00W H00W 0.9500 . ?
 C00X H00X 0.9500 . ?
 C00X C011 1.367(8) . ?
 C00Y H00Y 0.9500 . ?
 C00Z H00Z 0.9500 . ?
 C00Z C012 1.385(8) . ?
 C010 H010 0.9500 . ?
 C011 H011 0.9500 . ?
 C014 H01A 0.9900 . ?
 C014 H01B 0.9900 . ?
 C014 C015 1.520(9) . ?
 C015 H01C 0.9900 . ?
 C015 H01D 0.9900 . ?
 C017 H01E 0.9900 . ?
 C017 H01F 0.9900 . ?
 C017 C018 1.503(9) . ?
 C018 H01G 0.9900 . ?
 C018 H01H 0.9900 . ?
 C019 H01I 0.9900 . ?
 C019 H01J 0.9900 . ?
 C019 C01D 1.420(11) . ?
 C01B H01K 0.9900 . ?
 C01B H01L 0.9900 . ?
 C01B C01L 1.428(10) . ?
 C01C H01M 0.9900 . ?
 C01C H01N 0.9900 . ?
 C01C C01N 1.484(13) . ?
 C01D H01O 0.9900 . ?
 C01D H01P 0.9900 . ?
 C01E H01Q 0.9900 . ?
 C01E H01R 0.9900 . ?
 C01E C01H 1.507(11) . ?
 C01F H01S 0.9900 . ?
 C01F H01T 0.9900 . ?
 C01F C01M 1.331(11) . ?
 C01G H01U 0.9900 . ?
 C01G H01V 0.9900 . ?
 C01G C01J 1.458(12) . ?
 C01H H01W 0.9900 . ?
 C01H H01X 0.9900 . ?
 C01I H01Y 0.9900 . ?
 C01I H 0.9900 . ?
 C01I C01P 1.368(12) . ?
 C01J H01Z 0.9900 . ?
 C01J HA 0.9900 . ?
 C01K H01 0.9900 . ?
 C01K HB 0.9900 . ?
 C01K C01O 1.473(16) . ?
 C01L H1 0.9900 . ?
 C01L HC 0.9900 . ?
 C01M H2 0.9900 . ?
 C01M HD 0.9900 . ?
 C01N H3 0.9900 . ?
 C01N HE 0.9900 . ?
 C01O H4 0.9900 . ?
 C01O HF 0.9900 . ?
 C01P H5 0.9900 . ?
 C01P HG 0.9900 . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 C009 O001 C015 117.2(4) . . ?
 C00E O002 C017 117.8(5) . . ?
 C00T O003 C01E 116.0(5) . . ?
 C014 O004 C01F 115.6(7) . . ?
 C01P O005 C012 121.1(7) . . ?
 C01B O006 C018 115.2(6) . . ?
 C00Q C007 C00J 122.7(5) . . ?
 C00Q C007 C00W 114.5(5) . . ?
 C00W C007 C00J 122.8(5) . . ?
 C00A C008 C00D 122.8(5) . . ?
 C00U C008 C00A 116.3(5) . . ?
 C00U C008 C00D 120.9(4) . . ?
 O001 C009 C00B 116.4(5) . . ?
 O001 C009 C00Y 124.6(5) . . ?
 C00Y C009 C00B 118.9(5) . . ?
 C008 C00A H00A 119.0 . . ?
 C00B C00A C008 122.0(5) . . ?
 C00B C00A H00A 119.0 . . ?
 C009 C00B H00B 119.8 . . ?
 C00A C00B C009 120.5(5) . . ?
 C00A C00B H00B 119.8 . . ?
 C00N C00C C00J 121.4(5) . . ?
 C00N C00C C00X 117.0(5) . . ?
 C00X C00C C00J 121.6(5) . . ?
 C008 C00D C00F 116.2(4) . . ?
 C00J C00D C008 122.8(5) . . ?
 C00J C00D C00F 120.9(5) . . ?
 O002 C00E C00P 123.7(5) . . ?
 O002 C00E C011 116.4(5) . . ?
 C00P C00E C011 119.9(5) . . ?
 C00K C00F C00D 122.4(5) . . ?
 C00K C00F C00V 115.9(5) . . ?
 C00V C00F C00D 121.6(5) . . ?
 C01K O00G C01C 113.8(9) . . ?
 C019 O00H C01M 110.5(8) . . ?
 C01G O00I C01I 111.3(8) . . ?
 C007 C00J C00C 116.4(4) . . ?
 C00D C00J C007 122.9(5) . . ?
 C00D C00J C00C 120.6(5) . . ?
 C00F C00K H00K 119.4 . . ?
 C00M C00K C00F 121.2(5) . . ?
 C00M C00K H00K 119.4 . . ?
 C01D O00L C01L 113.1(7) . . ?
 C00K C00M H00M 119.7 . . ?
 C00K C00M C00T 120.6(5) . . ?
 C00T C00M H00M 119.7 . . ?
 C00C C00N H00N 118.7 . . ?
 C00P C00N C00C 122.6(5) . . ?
 C00P C00N H00N 118.7 . . ?
 C01O O00O C01H 112.5(9) . . ?
 C00E C00P H00P 120.6 . . ?
 C00N C00P C00E 118.8(5) . . ?
 C00N C00P H00P 120.6 . . ?
 C007 C00Q H00Q 118.5 . . ?
 C00Z C00Q C007 123.1(5) . . ?
 C00Z C00Q H00Q 118.5 . . ?
 C01N O00R C01J 113.3(8) . . ?
 C00W C00S H00S 119.6 . . ?
 C012 C00S H00S 119.6 . . ?
 C012 C00S C00W 120.8(5) . . ?
 O003 C00T C00M 116.5(5) . . ?
 C010 C00T O003 123.6(5) . . ?
 C010 C00T C00M 119.9(5) . . ?
 C008 C00U H00U 118.7 . . ?
 C00Y C00U C008 122.6(5) . . ?
 C00Y C00U H00U 118.7 . . ?
 C00F C00V H00V 118.3 . . ?
 C010 C00V C00F 123.4(5) . . ?
 C010 C00V H00V 118.3 . . ?
 C007 C00W C00S 122.3(6) . . ?
 C007 C00W H00W 118.9 . . ?
 C00S C00W H00W 118.9 . . ?
 C00C C00X H00X 119.3 . . ?
 C011 C00X C00C 121.5(5) . . ?
 C011 C00X H00X 119.3 . . ?
 C009 C00Y H00Y 120.2 . . ?
 C00U C00Y C009 119.6(5) . . ?
 C00U C00Y H00Y 120.2 . . ?
 C00Q C00Z H00Z 119.7 . . ?
 C00Q C00Z C012 120.6(6) . . ?
 C012 C00Z H00Z 119.7 . . ?
 C00T C010 C00V 118.9(5) . . ?
 C00T C010 H010 120.6 . . ?
 C00V C010 H010 120.6 . . ?
 C00E C011 H011 120.0 . . ?
 C00X C011 C00E 120.1(5) . . ?
 C00X C011 H011 120.0 . . ?
 C00S C012 O005 127.1(6) . . ?
 C00S C012 C00Z 118.5(6) . . ?
 C00Z C012 O005 114.4(6) . . ?
 O004 C014 H01A 110.0 . . ?
 O004 C014 H01B 110.0 . . ?
 O004 C014 C015 108.4(6) . . ?
 H01A C014 H01B 108.4 . . ?
 C015 C014 H01A 110.0 . . ?
 C015 C014 H01B 110.0 . . ?
 O001 C015 C014 109.4(5) . . ?
 O001 C015 H01C 109.8 . . ?
 O001 C015 H01D 109.8 . . ?
 C014 C015 H01C 109.8 . . ?
 C014 C015 H01D 109.8 . . ?
 H01C C015 H01D 108.3 . . ?
 O002 C017 H01E 110.0 . . ?
 O002 C017 H01F 110.0 . . ?
 O002 C017 C018 108.7(6) . . ?
 H01E C017 H01F 108.3 . . ?
 C018 C017 H01E 110.0 . . ?
 C018 C017 H01F 110.0 . . ?
 O006 C018 C017 107.2(6) . . ?
 O006 C018 H01G 110.3 . . ?
 O006 C018 H01H 110.3 . . ?
 C017 C018 H01G 110.3 . . ?
 C017 C018 H01H 110.3 . . ?
 H01G C018 H01H 108.5 . . ?
 O00H C019 H01I 109.4 . . ?
 O00H C019 H01J 109.4 . . ?
 O00H C019 C01D 111.0(8) . . ?
 H01I C019 H01J 108.0 . . ?
 C01D C019 H01I 109.4 . . ?
 C01D C019 H01J 109.4 . . ?
 O006 C01B H01K 108.6 . . ?
 O006 C01B H01L 108.6 . . ?
 O006 C01B C01L 114.5(8) . . ?
 H01K C01B H01L 107.6 . . ?
 C01L C01B H01K 108.6 . . ?
 C01L C01B H01L 108.6 . . ?
 O00G C01C H01M 109.5 . . ?
 O00G C01C H01N 109.5 . . ?
 O00G C01C C01N 110.6(8) . . ?
 H01M C01C H01N 108.1 . . ?
 C01N C01C H01M 109.5 . . ?
 C01N C01C H01N 109.5 . . ?
 O00L C01D C019 110.2(7) . . ?
 O00L C01D H01O 109.6 . . ?
 O00L C01D H01P 109.6 . . ?
 C019 C01D H01O 109.6 . . ?
 C019 C01D H01P 109.6 . . ?
 H01O C01D H01P 108.1 . . ?
 O003 C01E H01Q 110.3 . . ?
 O003 C01E H01R 110.3 . . ?
 O003 C01E C01H 107.0(7) . . ?
 H01Q C01E H01R 108.6 . . ?
 C01H C01E H01Q 110.3 . . ?
 C01H C01E H01R 110.3 . . ?
 O004 C01F H01S 108.1 . . ?
 O004 C01F H01T 108.1 . . ?
 H01S C01F H01T 107.3 . . ?
 C01M C01F O004 116.6(7) . . ?
 C01M C01F H01S 108.1 . . ?
 C01M C01F H01T 108.1 . . ?
 O00I C01G H01U 109.3 . . ?
 O00I C01G H01V 109.3 . . ?
 O00I C01G C01J 111.6(9) . . ?
 H01U C01G H01V 108.0 . . ?
 C01J C01G H01U 109.3 . . ?
 C01J C01G H01V 109.3 . . ?
 O00O C01H C01E 105.8(8) . . ?
 O00O C01H H01W 110.6 . . ?
 O00O C01H H01X 110.6 . . ?
 C01E C01H H01W 110.6 . . ?
 C01E C01H H01X 110.6 . . ?
 H01W C01H H01X 108.7 . . ?
 O00I C01I H01Y 108.1 . . ?
 O00I C01I H 108.1 . . ?
 H01Y C01I H 107.3 . . ?
 C01P C01I O00I 116.7(10) . . ?
 C01P C01I H01Y 108.1 . . ?
 C01P C01I H 108.1 . . ?
 O00R C01J C01G 110.1(8) . . ?
 O00R C01J H01Z 109.6 . . ?
 O00R C01J HA 109.6 . . ?
 C01G C01J H01Z 109.6 . . ?
 C01G C01J HA 109.6 . . ?
 H01Z C01J HA 108.2 . . ?
 O00G C01K H01 109.7 . . ?
 O00G C01K HB 109.7 . . ?
 O00G C01K C01O 109.7(10) . . ?
 H01 C01K HB 108.2 . . ?
 C01O C01K H01 109.7 . . ?
 C01O C01K HB 109.7 . . ?
 O00L C01L C01B 111.8(8) . . ?
 O00L C01L H1 109.3 . . ?
 O00L C01L HC 109.3 . . ?
 C01B C01L H1 109.3 . . ?
 C01B C01L HC 109.3 . . ?
 H1 C01L HC 107.9 . . ?
 O00H C01M H2 108.5 . . ?
 O00H C01M HD 108.5 . . ?
 C01F C01M O00H 115.3(10) . . ?
 C01F C01M H2 108.5 . . ?
 C01F C01M HD 108.5 . . ?
 H2 C01M HD 107.5 . . ?
 O00R C01N C01C 110.1(8) . . ?
 O00R C01N H3 109.6 . . ?
 O00R C01N HE 109.6 . . ?
 C01C C01N H3 109.6 . . ?
 C01C C01N HE 109.6 . . ?
 H3 C01N HE 108.2 . . ?
 O00O C01O C01K 110.5(10) . . ?
 O00O C01O H4 109.6 . . ?
 O00O C01O HF 109.6 . . ?
 C01K C01O H4 109.6 . . ?
 C01K C01O HF 109.6 . . ?
 H4 C01O HF 108.1 . . ?
 O005 C01P C01I 116.4(9) . . ?
 O005 C01P H5 108.2 . . ?
 O005 C01P HG 108.2 . . ?
 C01I C01P H5 108.2 . . ?
 C01I C01P HG 108.2 . . ?
 H5 C01P HG 107.3 . . ?

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 C009 C00B C00A 176.6(5) . . . . ?
 O001 C009 C00Y C00U -176.0(5) . . . . ?
 O002 C00E C00P C00N -177.9(5) . . . . ?
 O002 C00E C011 C00X 178.0(5) . . . . ?
 O002 C017 C018 O006 -71.8(7) . . . . ?
 O003 C00T C010 C00V -175.7(5) . . . . ?
 O003 C01E C01H O00O -77.2(9) . . . . ?
 O004 C014 C015 O001 -77.6(7) . . . . ?
 O004 C01F C01M O00H 60.5(15) . . . . ?
 O006 C01B C01L O00L 61.1(11) . . . . ?
 C007 C00Q C00Z C012 -0.1(9) . . . . ?
 C008 C00A C00B C009 -0.9(8) . . . . ?
 C008 C00D C00F C00K -41.9(6) . . . . ?
 C008 C00D C00F C00V 135.9(5) . . . . ?
 C008 C00D C00J C007 168.9(4) . . . . ?
 C008 C00D C00J C00C -12.3(7) . . . . ?
 C008 C00U C00Y C009 -0.2(9) . . . . ?
 C009 O001 C015 C014 168.0(6) . . . . ?
 C00A C008 C00D C00F -44.5(7) . . . . ?
 C00A C008 C00D C00J 133.0(5) . . . . ?
 C00A C008 C00U C00Y -2.9(8) . . . . ?
 C00B C009 C00Y C00U 2.9(8) . . . . ?
 C00C C00N C00P C00E 0.3(8) . . . . ?
 C00C C00X C011 C00E -0.5(9) . . . . ?
 C00D C008 C00A C00B -175.7(5) . . . . ?
 C00D C008 C00U C00Y 176.3(5) . . . . ?
 C00D C00F C00K C00M 179.5(5) . . . . ?
 C00D C00F C00V C010 -179.0(5) . . . . ?
 C00E O002 C017 C018 160.3(5) . . . . ?
 C00F C00D C00J C007 -13.7(7) . . . . ?
 C00F C00D C00J C00C 165.1(4) . . . . ?
 C00F C00K C00M C00T 0.0(8) . . . . ?
 C00F C00V C010 C00T -1.0(8) . . . . ?
 O00G C01C C01N O00R 68.3(10) . . . . ?
 O00G C01K C01O O00O -66.6(12) . . . . ?
 O00H C019 C01D O00L -72.3(9) . . . . ?
 O00I C01G C01J O00R 60.6(10) . . . . ?
 O00I C01I C01P O005 -68.9(12) . . . . ?
 C00J C007 C00Q C00Z 176.0(5) . . . . ?
 C00J C007 C00W C00S -174.7(5) . . . . ?
 C00J C00C C00N C00P 177.3(5) . . . . ?
 C00J C00C C00X C011 -177.2(5) . . . . ?
 C00J C00D C00F C00K 140.6(5) . . . . ?
 C00J C00D C00F C00V -41.6(7) . . . . ?
 C00K C00F C00V C010 -1.0(7) . . . . ?
 C00K C00M C00T O003 176.3(5) . . . . ?
 C00K C00M C00T C010 -2.1(8) . . . . ?
 C00M C00T C010 C00V 2.6(8) . . . . ?
 C00N C00C C00J C007 130.8(5) . . . . ?
 C00N C00C C00J C00D -48.1(7) . . . . ?
 C00N C00C C00X C011 3.2(9) . . . . ?
 C00P C00E C011 C00X -2.4(9) . . . . ?
 C00Q C007 C00J C00C 132.9(5) . . . . ?
 C00Q C007 C00J C00D -48.3(7) . . . . ?
 C00Q C007 C00W C00S 4.3(8) . . . . ?
 C00Q C00Z C012 O005 -177.1(5) . . . . ?
 C00Q C00Z C012 C00S 2.1(9) . . . . ?
 C00T O003 C01E C01H 164.1(7) . . . . ?
 C00U C008 C00A C00B 3.5(7) . . . . ?
 C00U C008 C00D C00F 136.4(5) . . . . ?
 C00U C008 C00D C00J -46.1(7) . . . . ?
 C00V C00F C00K C00M 1.5(7) . . . . ?
 C00W C007 C00J C00C -48.2(7) . . . . ?
 C00W C007 C00J C00D 130.6(6) . . . . ?
 C00W C007 C00Q C00Z -3.0(8) . . . . ?
 C00W C00S C012 O005 178.3(5) . . . . ?
 C00W C00S C012 C00Z -0.8(9) . . . . ?
 C00X C00C C00J C007 -48.8(7) . . . . ?
 C00X C00C C00J C00D 132.3(6) . . . . ?
 C00X C00C C00N C00P -3.1(8) . . . . ?
 C00Y C009 C00B C00A -2.4(8) . . . . ?
 C011 C00E C00P C00N 2.5(8) . . . . ?
 C012 O005 C01P C01I -94.2(10) . . . . ?
 C012 C00S C00W C007 -2.5(9) . . . . ?
 C014 O004 C01F C01M 105.5(12) . . . . ?
 C015 O001 C009 C00B 171.3(5) . . . . ?
 C015 O001 C009 C00Y -9.8(8) . . . . ?
 C017 O002 C00E C00P 13.2(8) . . . . ?
 C017 O002 C00E C011 -167.2(5) . . . . ?
 C018 O006 C01B C01L 77.9(9) . . . . ?
 C019 O00H C01M C01F -171.4(9) . . . . ?
 C01B O006 C018 C017 -179.6(6) . . . . ?
 C01C O00G C01K C01O -174.4(8) . . . . ?
 C01D O00L C01L C01B 179.9(8) . . . . ?
 C01E O003 C00T C00M 162.8(6) . . . . ?
 C01E O003 C00T C010 -19.0(9) . . . . ?
 C01F O004 C014 C015 -174.8(6) . . . . ?
 C01G O00I C01I C01P -178.9(9) . . . . ?
 C01H O00O C01O C01K 170.9(9) . . . . ?
 C01I O00I C01G C01J 176.4(8) . . . . ?
 C01J O00R C01N C01C 174.1(8) . . . . ?
 C01K O00G C01C C01N -176.0(8) . . . . ?
 C01L O00L C01D C019 -173.4(8) . . . . ?
 C01M O00H C019 C01D -179.2(7) . . . . ?
 C01N O00R C01J C01G 172.2(8) . . . . ?
 C01O O00O C01H C01E -179.9(7) . . . . ?
 C01P O005 C012 C00S 0.2(10) . . . . ?
 C01P O005 C012 C00Z 179.3(7) . . . . ?

_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 -0.500 0.000 0.500 224.3 57.1 ?
 2 -0.500 0.500 0.000 224.3 57.1 ?
 3 0.243 0.682 0.377 21.2 5.1 ?
 4 0.243 0.818 0.877 21.2 5.1 ?
 5 0.757 0.182 0.123 21.2 5.1 ?
 6 0.757 0.318 0.623 21.2 5.1 ?

_smtbx_masks_void_probe_radius     1.2
_smtbx_masks_void_truncation_radius  1.2
_olex2_submission_special_instructions  'No special instructions were received'
