data_1a
_audit_creation_date               2023-10-28
_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
;
Bourhis, L.J., Dolomanov, O.V., Gildea, R.J., Howard, J.A.K., Puschmann, H.
 (2015). Acta Cryst. A71, 59-75.

D. Kratzert, I. Krossing, (2018), J. Appl. Cryst. 51, 928-934. 

Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Kratzert, D., Holstein, J.J. & Krossing, I. (2015). J. Appl. Cryst. 48, 933-938.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C46 H52.5 K0.5 O12.5, 1.5(H2 O)'
_chemical_formula_sum              'C46 H55.50 K0.50 O14'
_chemical_formula_weight           851.95
_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'
 'K' 'K' 0.3868 1.0657 '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                     9.658(12)
_cell_length_b                     25.56(4)
_cell_length_c                     18.28(3)
_cell_angle_alpha                  90
_cell_angle_beta                   90.99(6)
_cell_angle_gamma                  90
_cell_volume                       4511(12)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      8232
_cell_measurement_temperature      100.15
_cell_measurement_theta_max        63.063
_cell_measurement_theta_min        4.200
_shelx_estimated_absorpt_T_max     0.693
_shelx_estimated_absorpt_T_min     0.653
_exptl_absorpt_coefficient_mu      1.164
_exptl_absorpt_correction_T_max    0.7528
_exptl_absorpt_correction_T_min    0.4300
_exptl_absorpt_correction_type     none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1400 before and 0.0675 after correction.
The Ratio of minimum to maximum transmission is 0.5712.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              ?
_exptl_crystal_density_diffrn      1.254
_exptl_crystal_density_meas        .
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               1812
_exptl_crystal_size_max            0.4
_exptl_crystal_size_mid            0.35
_exptl_crystal_size_min            0.34
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.1147
_diffrn_reflns_av_unetI/netI       0.0888
_diffrn_reflns_Laue_measured_fraction_full  0.967
_diffrn_reflns_Laue_measured_fraction_max  0.921
_diffrn_reflns_limit_h_max         11
_diffrn_reflns_limit_h_min         -11
_diffrn_reflns_limit_k_max         30
_diffrn_reflns_limit_k_min         -30
_diffrn_reflns_limit_l_max         22
_diffrn_reflns_limit_l_min         -22
_diffrn_reflns_number              35845
_diffrn_reflns_point_group_measured_fraction_full  0.967
_diffrn_reflns_point_group_measured_fraction_max  0.921
_diffrn_reflns_theta_full          67.679
_diffrn_reflns_theta_max           71.030
_diffrn_reflns_theta_min           2.972
_diffrn_ambient_temperature        100.15
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.967
_diffrn_measured_fraction_theta_max  0.921
_diffrn_measurement_device_type    'Bruker P4'
_diffrn_measurement_method         'ω 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                  5071
_reflns_number_total               8036
_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      'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max           0.804
_refine_diff_density_min           -0.994
_refine_diff_density_rms           0.262
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.496
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       559
_refine_ls_number_reflns           8036
_refine_ls_number_restraints       23
_refine_ls_R_factor_all            0.2155
_refine_ls_R_factor_gt             0.1822
_refine_ls_restrained_S_all        1.592
_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            0.3697
_refine_ls_wR_factor_ref           0.4048
_refine_special_details            ?
_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, All O(H,H) groups
2. Restrained distances
 C3-C1
 1.55 with sigma of 0.02
 H01Q-H00K
 2.5 with sigma of 0.02
 H01R-H00K
 2.5 with sigma of 0.02
3. Rigid bond restraints
 C01C, C01J
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.008
 C3, C1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.008
4. Uiso/Uaniso restraints and constraints
O00I \\sim C01H: within 2A with sigma of 0.006 and sigma for terminal atoms of
0.012 within 2A
Uanis(C1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C3) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
5. Others
 Fixed Sof: K016(0.5) O3(0.5) H3(0.5) O2(0.5) H2A(0.5) H2B(0.5)
6.a Riding coordinates:
 O1(H1C,H1D), O2(H2A,H2B)
6.b Secondary CH2 refined with riding coordinates:
 C011(H01A,H01B), C015(H01C,H01D), C017(H01E,H01F), C019(H01G,H01H), C01B(H01I,
 H01J), C01C(H01K,H01L), C01D(H01M,H01N), C01E(H01O,H01P), C01F(H01Q,H01R),
 C01G(H01S,H01T), C01H(H01U,H01V), C01I(H01W,H01X), C01J(H01Y,H), C01L(H01Z,HA),
  C01N(H01,HB), C01P(H1,HC), C3(H3A,H3B), C1(H1A,H1B)
6.c Aromatic/amide H refined with riding coordinates:
 C004(H004), C005(H005), C009(H009), C00B(H00B), C00E(H00E), C00G(H00G),
 C00H(H00H), C00J(H00J), C00K(H00K), C00L(H00L), C00N(H00N), C00U(H00U),
 C00W(H00W), C00X(H00X), C00Z(H00Z), C012(H012)
6.d Tetrahedral OH refined with riding coordinates:
 O3(H3)
;
_atom_sites_solution_hydrogens     mixed
_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
 O001 O 0.0107(4) 0.38194(16) 0.53227(19) 0.1006(10) Uani 1 1 d . . . . .
 O002 O 1.0595(3) 0.47563(17) 0.19761(16) 0.0979(10) Uani 1 1 d . . . . .
 C003 C 0.3569(4) 0.43490(15) 0.41510(19) 0.0668(9) Uani 1 1 d . . . . .
 C004 C 0.8572(4) 0.43637(16) 0.3551(2) 0.0721(9) Uani 1 1 d . . . . .
 H004 H 0.8763 0.4287 0.4051 0.086 Uiso 1 1 calc R U . . .
 C005 C 0.5790(4) 0.38523(17) 0.5031(2) 0.0731(10) Uani 1 1 d . . . . .
 H005 H 0.5350 0.4167 0.5176 0.088 Uiso 1 1 calc R U . . .
 C006 C 0.9464(4) 0.45993(18) 0.2378(2) 0.0763(10) Uani 1 1 d . . . . .
 C007 C 0.6221(4) 0.37995(15) 0.43111(18) 0.0665(9) Uani 1 1 d . . . . .
 O008 O 0.6743(4) 0.25827(15) 0.57796(17) 0.1055(11) Uani 1 1 d . . . . .
 C009 C 0.2842(4) 0.46943(16) 0.4605(2) 0.0718(9) Uani 1 1 d . . . . .
 H009 H 0.3139 0.5048 0.4640 0.086 Uiso 1 1 calc R U . . .
 C00A C 0.7245(4) 0.43387(16) 0.3299(2) 0.0694(9) Uani 1 1 d . . . . .
 C00B C 0.8157(5) 0.4555(2) 0.2100(2) 0.0830(11) Uani 1 1 d . . . . .
 H00B H 0.7982 0.4612 0.1593 0.100 Uiso 1 1 calc R U . . .
 C00C C 0.4860(4) 0.45138(16) 0.3763(2) 0.0687(9) Uani 1 1 d . . . . .
 C00D C 0.6034(4) 0.42286(16) 0.37823(19) 0.0693(9) Uani 1 1 d . . . . .
 C00E C 0.3057(4) 0.38428(17) 0.4106(2) 0.0740(10) Uani 1 1 d . . . . .
 H00E H 0.3509 0.3595 0.3804 0.089 Uiso 1 1 calc R U . . .
 O00F O 0.4655(4) 0.63753(15) 0.2123(2) 0.1024(11) Uani 1 1 d . . . . .
 C00G C 0.9663(4) 0.44988(18) 0.3099(2) 0.0762(10) Uani 1 1 d . . . . .
 H00G H 1.0572 0.4521 0.3303 0.091 Uiso 1 1 calc R U . . .
 C00H C 0.5768(4) 0.58573(17) 0.3031(2) 0.0766(10) Uani 1 1 d . . . . .
 H00H H 0.6481 0.6110 0.3096 0.092 Uiso 1 1 calc R U . . .
 O00I O 1.1503(4) 0.5644(3) 0.1025(3) 0.1324(15) Uani 1 1 d . U . . .
 C00J C 0.7075(4) 0.4425(2) 0.2557(2) 0.0804(11) Uani 1 1 d . . . . .
 H00J H 0.6171 0.4394 0.2348 0.096 Uiso 1 1 calc R U . . .
 C00K C 0.5981(5) 0.3471(2) 0.5523(2) 0.0833(11) Uani 1 1 d . . . . .
 H00K H 0.5698 0.3523 0.6013 0.100 Uiso 1 1 calc DR U . . .
 C00L C 0.5792(4) 0.53988(17) 0.3432(2) 0.0731(9) Uani 1 1 d . . . . .
 H00L H 0.6534 0.5344 0.3771 0.088 Uiso 1 1 calc R U . . .
 O00M O 1.1016(6) 0.6595(3) 0.0188(3) 0.1481(18) Uani 1 1 d . . . . .
 C00N C 0.6884(4) 0.33320(17) 0.4126(2) 0.0742(10) Uani 1 1 d . . . . .
 H00N H 0.7225 0.3290 0.3645 0.089 Uiso 1 1 calc R U . . .
 C00O C 0.4739(4) 0.59414(18) 0.2555(2) 0.0807(11) Uani 1 1 d . . . . .
 C00P C 0.6590(4) 0.30012(18) 0.5325(2) 0.0781(10) Uani 1 1 d . . . . .
 O00Q O -0.0349(6) 0.36412(19) 0.6872(2) 0.1248(14) Uani 1 1 d . . . . .
 C00R C 0.4786(4) 0.50142(16) 0.33626(19) 0.0688(9) Uani 1 1 d . . . . .
 O00S O 0.4972(9) 0.2052(2) 0.6799(3) 0.169(3) Uani 1 1 d . . . . .
 C00T C 0.1224(4) 0.40284(18) 0.4956(2) 0.0745(10) Uani 1 1 d . . . . .
 C00U C 0.1895(5) 0.36892(19) 0.4493(2) 0.0811(11) Uani 1 1 d . . . . .
 H00U H 0.1556 0.3342 0.4438 0.097 Uiso 1 1 calc R U . . .
 O00V O 0.8263(6) 0.6898(3) -0.0131(3) 0.1505(19) Uani 1 1 d . . . . .
 C00W C 0.7052(5) 0.29350(18) 0.4617(2) 0.0818(11) Uani 1 1 d . . . . .
 H00W H 0.7481 0.2617 0.4476 0.098 Uiso 1 1 calc R U . . .
 C00X C 0.3707(4) 0.51184(19) 0.2900(2) 0.0813(11) Uani 1 1 d . . . . .
 H00X H 0.2963 0.4877 0.2853 0.098 Uiso 1 1 calc R U . . .
 O00Y O 0.2440(7) 0.1909(2) 0.7519(3) 0.1380(17) Uani 1 1 d . . . . .
 C00Z C 0.3689(5) 0.5577(2) 0.2495(2) 0.0867(12) Uani 1 1 d . . . . .
 H00Z H 0.2934 0.5642 0.2168 0.104 Uiso 1 1 calc R U . . .
 O010 O 0.5949(6) 0.6706(2) 0.0789(3) 0.1300(15) Uani 1 1 d . . . . .
 C011 C -0.0656(6) 0.4126(3) 0.5821(3) 0.1132(19) Uani 1 1 d . . . . .
 H01A H -0.1613 0.3989 0.5840 0.136 Uiso 1 1 calc R U . . .
 H01B H -0.0709 0.4490 0.5634 0.136 Uiso 1 1 calc R U . . .
 C012 C 0.1698(4) 0.45357(17) 0.5008(2) 0.0749(10) Uani 1 1 d . . . . .
 H012 H 0.1247 0.4778 0.5317 0.090 Uiso 1 1 calc R U . . .
 C014 C 0.5829(7) 0.6709(2) 0.2059(3) 0.1102(17) Uani 1 1 d . . . . .
 C015 C -0.0079(8) 0.4134(3) 0.6543(4) 0.1193(19) Uani 1 1 d . . . . .
 H01C H 0.0931 0.4197 0.6526 0.143 Uiso 1 1 calc R U . . .
 H01D H -0.0505 0.4418 0.6831 0.143 Uiso 1 1 calc R U . . .
 K016 K 0.8596(8) 0.5903(4) 0.0632(6) 0.263(4) Uani 0.5 1 d . . P . .
 C017 C 0.9506(10) 0.7170(4) -0.0329(4) 0.146(3) Uani 1 1 d . . . . .
 H01E H 0.9324 0.7388 -0.0768 0.175 Uiso 1 1 calc R U . . .
 H01F H 0.9806 0.7403 0.0076 0.175 Uiso 1 1 calc R U . . .
 C019 C 1.0432(7) 0.4820(3) 0.1205(3) 0.119(2) Uani 1 1 d . . . . .
 H01G H 0.9580 0.5024 0.1098 0.142 Uiso 1 1 calc R U . . .
 H01H H 1.0330 0.4473 0.0971 0.142 Uiso 1 1 calc R U . . .
 O01A O 0.0419(7) 0.2746(3) 0.7616(3) 0.159(2) Uani 1 1 d . . . . .
 C01B C 0.5715(8) 0.7040(3) 0.1385(4) 0.122(2) Uani 1 1 d . . . . .
 H01I H 0.4783 0.7199 0.1343 0.146 Uiso 1 1 calc R U . . .
 H01J H 0.6414 0.7323 0.1400 0.146 Uiso 1 1 calc R U . . .
 C01C C 0.0957(11) 0.1843(4) 0.7577(5) 0.161(3) Uani 1 1 d . U . . .
 H01K H 0.0757 0.1502 0.7810 0.193 Uiso 1 1 calc R U . . .
 H01L H 0.0527 0.1842 0.7081 0.193 Uiso 1 1 calc R U . . .
 C01D C 1.0547(10) 0.6808(4) -0.0473(4) 0.140(3) Uani 1 1 d . . . . .
 H01M H 1.0181 0.6527 -0.0796 0.168 Uiso 1 1 calc R U . . .
 H01N H 1.1321 0.6982 -0.0724 0.168 Uiso 1 1 calc R U . . .
 C01E C 0.6461(13) 0.2175(4) 0.6891(4) 0.167(4) Uani 1 1 d . . . . .
 H01O H 0.6716 0.2205 0.7417 0.200 Uiso 1 1 calc R U . . .
 H01P H 0.7036 0.1899 0.6669 0.200 Uiso 1 1 calc R U . . .
 C01F C 0.6656(11) 0.2657(4) 0.6532(3) 0.157(3) Uani 1 1 d . . . . .
 H01Q H 0.5873 0.2894 0.6638 0.188 Uiso 1 1 calc DR U . . .
 H01R H 0.7518 0.2824 0.6719 0.188 Uiso 1 1 calc DR U . . .
 C01G C 0.7067(11) 0.7219(4) -0.0114(5) 0.153(3) Uani 1 1 d . . . . .
 H01S H 0.7232 0.7512 0.0230 0.184 Uiso 1 1 calc R U . . .
 H01T H 0.6892 0.7368 -0.0607 0.184 Uiso 1 1 calc R U . . .
 C01H C 1.2523(7) 0.5961(4) 0.0660(5) 0.148(2) Uani 1 1 d . U . . .
 H01U H 1.2905 0.6213 0.1021 0.178 Uiso 1 1 calc R U . . .
 H01V H 1.3292 0.5729 0.0517 0.178 Uiso 1 1 calc R U . . .
 C01I C 0.5905(10) 0.6939(4) 0.0102(4) 0.152(3) Uani 1 1 d . . . . .
 H01W H 0.5101 0.7179 0.0084 0.182 Uiso 1 1 calc R U . . .
 H01X H 0.5727 0.6661 -0.0265 0.182 Uiso 1 1 calc R U . . .
 C01J C 0.0350(10) 0.2273(4) 0.8018(5) 0.164(3) Uani 1 1 d . U . . .
 H01Y H -0.0627 0.2191 0.8128 0.196 Uiso 1 1 calc R U . . .
 H H 0.0869 0.2310 0.8486 0.196 Uiso 1 1 calc R U . . .
 C01L C 1.2106(9) 0.6235(5) 0.0056(5) 0.155(3) Uani 1 1 d . . . . .
 H01Z H 1.1796 0.5986 -0.0327 0.186 Uiso 1 1 calc R U . . .
 HA H 1.2909 0.6430 -0.0135 0.186 Uiso 1 1 calc R U . . .
 C01M C 0.0047(9) 0.3666(4) 0.7595(4) 0.140(3) Uani 1 1 d . . . . .
 C01N C 1.1677(8) 0.5103(4) 0.0886(3) 0.132(3) Uani 1 1 d . . . . .
 H01 H 1.2546 0.4975 0.1119 0.158 Uiso 1 1 calc R U . . .
 HB H 1.1722 0.5038 0.0352 0.158 Uiso 1 1 calc R U . . .
 C01P C -0.0269(10) 0.3172(5) 0.7958(4) 0.160(4) Uani 1 1 d . . . . .
 H1 H 0.0026 0.3192 0.8478 0.192 Uiso 1 1 calc R U . . .
 HC H -0.1281 0.3111 0.7938 0.192 Uiso 1 1 calc R U . . .
 C3 C 0.3113(14) 0.1535(4) 0.7085(5) 0.165(3) Uani 1 1 d D U . . .
 H3A H 0.2817 0.1576 0.6567 0.197 Uiso 1 1 calc R U . A 1
 H3B H 0.2861 0.1178 0.7246 0.197 Uiso 1 1 calc R U . A 1
 O1 O 0.2326(13) 0.3012(5) 0.6441(5) 0.251(5) Uani 1 1 d . . . . .
 H1C H 0.3161 0.2885 0.6427 0.377 Uiso 1 1 d R U . . .
 H1D H 0.1753 0.2903 0.6771 0.377 Uiso 1 1 d R U . . .
 O3 O 0.6108(10) 0.5511(5) 0.0734(7) 0.158(4) Uani 0.5 1 d . . P . .
 H3 H 0.6158 0.5209 0.0915 0.238 Uiso 0.5 1 calc R U P . .
 O2 O 0.5074(14) 0.4473(5) 0.0753(8) 0.168(4) Uani 0.5 1 d . . P . .
 H2A H 0.5220 0.4806 0.0688 0.252 Uiso 0.5 1 d R U P . .
 H2B H 0.4605 0.4376 0.0366 0.252 Uiso 0.5 1 d R U P . .
 C1 C 0.4614(13) 0.1608(4) 0.7155(6) 0.177(3) Uani 1 1 d D U . B 1
 H1A H 0.4888 0.1634 0.7678 0.212 Uiso 1 1 calc R U . B 1
 H1B H 0.5100 0.1304 0.6942 0.212 Uiso 1 1 calc R U . B 1


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 O001 C00T 1.387(5) . ?
 O001 C011 1.418(7) . ?
 O002 C006 1.387(5) . ?
 O002 C019 1.425(7) . ?
 C003 C009 1.408(6) . ?
 C003 C00C 1.506(5) . ?
 C003 C00E 1.387(6) . ?
 C004 H004 0.9500 . ?
 C004 C00A 1.355(6) . ?
 C004 C00G 1.393(6) . ?
 C005 H005 0.9500 . ?
 C005 C007 1.394(6) . ?
 C005 C00K 1.336(6) . ?
 C006 C00B 1.357(6) . ?
 C006 C00G 1.354(6) . ?
 C007 C00D 1.471(6) . ?
 C007 C00N 1.400(6) . ?
 O008 C00P 1.361(6) . ?
 O008 C01F 1.393(8) . ?
 C009 H009 0.9500 . ?
 C009 C012 1.397(6) . ?
 C00A C00D 1.505(5) . ?
 C00A C00J 1.382(6) . ?
 C00B H00B 0.9500 . ?
 C00B C00J 1.388(6) . ?
 C00C C00D 1.348(6) . ?
 C00C C00R 1.474(6) . ?
 C00E H00E 0.9500 . ?
 C00E C00U 1.394(6) . ?
 O00F C00O 1.363(6) . ?
 O00F C014 1.426(7) . ?
 C00G H00G 0.9500 . ?
 C00H H00H 0.9500 . ?
 C00H C00L 1.382(6) . ?
 C00H C00O 1.327(7) . ?
 O00I K016 2.960(10) . ?
 O00I C01H 1.447(8) . ?
 O00I C01N 1.418(10) . ?
 C00J H00J 0.9500 . ?
 C00K H00K 0.9500 . ?
 C00K C00P 1.388(7) . ?
 C00L H00L 0.9500 . ?
 C00L C00R 1.387(6) . ?
 O00M K016 3.053(10) . ?
 O00M C01D 1.394(10) . ?
 O00M C01L 1.421(12) . ?
 C00N H00N 0.9500 . ?
 C00N C00W 1.362(6) . ?
 C00O C00Z 1.380(7) . ?
 C00P C00W 1.387(6) . ?
 O00Q C015 1.423(8) . ?
 O00Q C01M 1.371(9) . ?
 C00R C00X 1.357(6) . ?
 O00S C01E 1.479(14) . ?
 O00S C1 1.355(11) . ?
 C00T C00U 1.381(7) . ?
 C00T C012 1.378(7) . ?
 C00U H00U 0.9500 . ?
 O00V K016 2.916(11) . ?
 O00V C017 1.438(10) . ?
 O00V C01G 1.417(11) . ?
 C00W H00W 0.9500 . ?
 C00X H00X 0.9500 . ?
 C00X C00Z 1.385(7) . ?
 O00Y C01C 1.448(12) . ?
 O00Y C3 1.409(11) . ?
 C00Z H00Z 0.9500 . ?
 O010 K016 3.295(11) . ?
 O010 C01B 1.405(9) . ?
 O010 C01I 1.389(9) . ?
 C011 H01A 0.9900 . ?
 C011 H01B 0.9900 . ?
 C011 C015 1.424(10) . ?
 C012 H012 0.9500 . ?
 C014 C01B 1.498(9) . ?
 C015 H01C 0.9900 . ?
 C015 H01D 0.9900 . ?
 K016 O3 2.613(12) . ?
 C017 H01E 0.9900 . ?
 C017 H01F 0.9900 . ?
 C017 C01D 1.395(14) . ?
 C019 H01G 0.9900 . ?
 C019 H01H 0.9900 . ?
 C019 C01N 1.527(9) . ?
 O01A C01J 1.416(10) . ?
 O01A C01P 1.425(12) . ?
 C01B H01I 0.9900 . ?
 C01B H01J 0.9900 . ?
 C01C H01K 0.9900 . ?
 C01C H01L 0.9900 . ?
 C01C C01J 1.490(15) . ?
 C01D H01M 0.9900 . ?
 C01D H01N 0.9900 . ?
 C01E H01O 0.9900 . ?
 C01E H01P 0.9900 . ?
 C01E C01F 1.410(12) . ?
 C01F H01Q 0.9900 . ?
 C01F H01R 0.9900 . ?
 C01G H01S 0.9900 . ?
 C01G H01T 0.9900 . ?
 C01G C01I 1.395(13) . ?
 C01H H01U 0.9900 . ?
 C01H H01V 0.9900 . ?
 C01H C01L 1.363(12) . ?
 C01I H01W 0.9900 . ?
 C01I H01X 0.9900 . ?
 C01J H01Y 0.9900 . ?
 C01J H 0.9900 . ?
 C01L H01Z 0.9900 . ?
 C01L HA 0.9900 . ?
 C01M C01P 1.460(13) . ?
 C01N H01 0.9900 . ?
 C01N HB 0.9900 . ?
 C01P H1 0.9900 . ?
 C01P HC 0.9900 . ?
 C3 H3A 0.9900 . ?
 C3 H3B 0.9900 . ?
 C3 C1 1.465(14) . ?
 O1 H1C 0.8698 . ?
 O1 H1D 0.8722 . ?
 O3 H3 0.8400 . ?
 O2 H2A 0.8702 . ?
 O2 H2B 0.8699 . ?
 C1 H1A 0.9900 . ?
 C1 H1B 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
 C00T O001 C011 120.9(4) . . ?
 C006 O002 C019 118.8(4) . . ?
 C009 C003 C00C 121.9(4) . . ?
 C00E C003 C009 116.0(4) . . ?
 C00E C003 C00C 122.0(3) . . ?
 C00A C004 H004 119.0 . . ?
 C00A C004 C00G 122.0(4) . . ?
 C00G C004 H004 119.0 . . ?
 C007 C005 H005 119.2 . . ?
 C00K C005 H005 119.2 . . ?
 C00K C005 C007 121.6(4) . . ?
 C00B C006 O002 124.2(4) . . ?
 C00G C006 O002 118.1(4) . . ?
 C00G C006 C00B 117.7(4) . . ?
 C005 C007 C00D 120.8(4) . . ?
 C005 C007 C00N 117.1(3) . . ?
 C00N C007 C00D 122.0(3) . . ?
 C00P O008 C01F 119.2(5) . . ?
 C003 C009 H009 118.8 . . ?
 C012 C009 C003 122.4(4) . . ?
 C012 C009 H009 118.8 . . ?
 C004 C00A C00D 123.3(4) . . ?
 C004 C00A C00J 114.9(4) . . ?
 C00J C00A C00D 121.7(3) . . ?
 C006 C00B H00B 120.0 . . ?
 C006 C00B C00J 120.0(4) . . ?
 C00J C00B H00B 120.0 . . ?
 C00D C00C C003 122.6(4) . . ?
 C00D C00C C00R 121.1(3) . . ?
 C00R C00C C003 116.3(3) . . ?
 C007 C00D C00A 115.9(3) . . ?
 C00C C00D C007 121.0(3) . . ?
 C00C C00D C00A 123.0(4) . . ?
 C003 C00E H00E 119.3 . . ?
 C003 C00E C00U 121.5(4) . . ?
 C00U C00E H00E 119.3 . . ?
 C00O O00F C014 119.7(4) . . ?
 C004 C00G H00G 119.1 . . ?
 C006 C00G C004 121.9(4) . . ?
 C006 C00G H00G 119.1 . . ?
 C00L C00H H00H 120.3 . . ?
 C00O C00H H00H 120.3 . . ?
 C00O C00H C00L 119.4(4) . . ?
 C01H O00I K016 114.4(5) . . ?
 C01N O00I K016 106.8(5) . . ?
 C01N O00I C01H 112.3(6) . . ?
 C00A C00J C00B 123.4(4) . . ?
 C00A C00J H00J 118.3 . . ?
 C00B C00J H00J 118.3 . . ?
 C005 C00K H00K 119.7 . . ?
 C005 C00K C00P 120.7(4) . . ?
 C00P C00K H00K 119.7 . . ?
 C00H C00L H00L 118.4 . . ?
 C00H C00L C00R 123.2(4) . . ?
 C00R C00L H00L 118.4 . . ?
 C01D O00M K016 102.6(5) . . ?
 C01D O00M C01L 109.6(7) . . ?
 C01L O00M K016 104.0(5) . . ?
 C007 C00N H00N 119.1 . . ?
 C00W C00N C007 121.8(3) . . ?
 C00W C00N H00N 119.1 . . ?
 O00F C00O C00Z 117.9(4) . . ?
 C00H C00O O00F 123.2(4) . . ?
 C00H C00O C00Z 118.9(4) . . ?
 O008 C00P C00K 124.3(4) . . ?
 O008 C00P C00W 116.1(4) . . ?
 C00W C00P C00K 119.5(4) . . ?
 C01M O00Q C015 108.5(6) . . ?
 C00L C00R C00C 122.8(3) . . ?
 C00X C00R C00C 120.6(4) . . ?
 C00X C00R C00L 116.6(4) . . ?
 C1 O00S C01E 112.3(8) . . ?
 C00U C00T O001 115.6(4) . . ?
 C012 C00T O001 126.2(4) . . ?
 C012 C00T C00U 118.2(4) . . ?
 C00E C00U H00U 119.2 . . ?
 C00T C00U C00E 121.7(4) . . ?
 C00T C00U H00U 119.2 . . ?
 C017 O00V K016 117.1(6) . . ?
 C01G O00V K016 125.3(5) . . ?
 C01G O00V C017 114.2(7) . . ?
 C00N C00W C00P 119.1(4) . . ?
 C00N C00W H00W 120.4 . . ?
 C00P C00W H00W 120.4 . . ?
 C00R C00X H00X 120.0 . . ?
 C00R C00X C00Z 120.1(4) . . ?
 C00Z C00X H00X 120.0 . . ?
 C3 O00Y C01C 115.3(8) . . ?
 C00O C00Z C00X 121.8(4) . . ?
 C00O C00Z H00Z 119.1 . . ?
 C00X C00Z H00Z 119.1 . . ?
 C01B O010 K016 125.6(4) . . ?
 C01I O010 K016 101.5(5) . . ?
 C01I O010 C01B 115.9(7) . . ?
 O001 C011 H01A 108.8 . . ?
 O001 C011 H01B 108.8 . . ?
 O001 C011 C015 113.8(5) . . ?
 H01A C011 H01B 107.7 . . ?
 C015 C011 H01A 108.8 . . ?
 C015 C011 H01B 108.8 . . ?
 C009 C012 H012 119.9 . . ?
 C00T C012 C009 120.2(4) . . ?
 C00T C012 H012 119.9 . . ?
 O00F C014 C01B 111.0(5) . . ?
 O00Q C015 C011 107.9(6) . . ?
 O00Q C015 H01C 110.1 . . ?
 O00Q C015 H01D 110.1 . . ?
 C011 C015 H01C 110.1 . . ?
 C011 C015 H01D 110.1 . . ?
 H01C C015 H01D 108.4 . . ?
 O00I K016 O00M 57.8(2) . . ?
 O00I K016 O010 148.4(4) . . ?
 O00M K016 O010 105.1(3) . . ?
 O00V K016 O00I 114.0(3) . . ?
 O00V K016 O00M 56.4(2) . . ?
 O00V K016 O010 54.5(2) . . ?
 O3 K016 O00I 140.0(5) . . ?
 O3 K016 O00M 161.9(5) . . ?
 O3 K016 O00V 105.9(5) . . ?
 O3 K016 O010 61.1(3) . . ?
 O00V C017 H01E 109.8 . . ?
 O00V C017 H01F 109.8 . . ?
 H01E C017 H01F 108.2 . . ?
 C01D C017 O00V 109.6(9) . . ?
 C01D C017 H01E 109.8 . . ?
 C01D C017 H01F 109.8 . . ?
 O002 C019 H01G 109.4 . . ?
 O002 C019 H01H 109.4 . . ?
 O002 C019 C01N 111.0(5) . . ?
 H01G C019 H01H 108.0 . . ?
 C01N C019 H01G 109.4 . . ?
 C01N C019 H01H 109.4 . . ?
 C01J O01A C01P 113.5(6) . . ?
 O010 C01B C014 106.5(5) . . ?
 O010 C01B H01I 110.4 . . ?
 O010 C01B H01J 110.4 . . ?
 C014 C01B H01I 110.4 . . ?
 C014 C01B H01J 110.4 . . ?
 H01I C01B H01J 108.6 . . ?
 O00Y C01C H01K 109.5 . . ?
 O00Y C01C H01L 109.5 . . ?
 O00Y C01C C01J 110.6(8) . . ?
 H01K C01C H01L 108.1 . . ?
 C01J C01C H01K 109.5 . . ?
 C01J C01C H01L 109.5 . . ?
 O00M C01D C017 108.6(7) . . ?
 O00M C01D H01M 110.0 . . ?
 O00M C01D H01N 110.0 . . ?
 C017 C01D H01M 110.0 . . ?
 C017 C01D H01N 110.0 . . ?
 H01M C01D H01N 108.3 . . ?
 O00S C01E H01O 110.6 . . ?
 O00S C01E H01P 110.6 . . ?
 H01O C01E H01P 108.7 . . ?
 C01F C01E O00S 105.8(8) . . ?
 C01F C01E H01O 110.6 . . ?
 C01F C01E H01P 110.6 . . ?
 O008 C01F C01E 110.5(8) . . ?
 O008 C01F H01Q 109.5 . . ?
 O008 C01F H01R 109.5 . . ?
 C01E C01F H01Q 109.5 . . ?
 C01E C01F H01R 109.5 . . ?
 H01Q C01F H01R 108.1 . . ?
 O00V C01G H01S 109.3 . . ?
 O00V C01G H01T 109.3 . . ?
 H01S C01G H01T 107.9 . . ?
 C01I C01G O00V 111.7(8) . . ?
 C01I C01G H01S 109.3 . . ?
 C01I C01G H01T 109.3 . . ?
 O00I C01H H01U 107.8 . . ?
 O00I C01H H01V 107.8 . . ?
 H01U C01H H01V 107.2 . . ?
 C01L C01H O00I 117.9(7) . . ?
 C01L C01H H01U 107.8 . . ?
 C01L C01H H01V 107.8 . . ?
 O010 C01I C01G 117.6(8) . . ?
 O010 C01I H01W 107.9 . . ?
 O010 C01I H01X 107.9 . . ?
 C01G C01I H01W 107.9 . . ?
 C01G C01I H01X 107.9 . . ?
 H01W C01I H01X 107.2 . . ?
 O01A C01J C01C 109.1(7) . . ?
 O01A C01J H01Y 109.9 . . ?
 O01A C01J H 109.9 . . ?
 C01C C01J H01Y 109.9 . . ?
 C01C C01J H 109.9 . . ?
 H01Y C01J H 108.3 . . ?
 O00M C01L H01Z 108.8 . . ?
 O00M C01L HA 108.8 . . ?
 C01H C01L O00M 113.8(8) . . ?
 C01H C01L H01Z 108.8 . . ?
 C01H C01L HA 108.8 . . ?
 H01Z C01L HA 107.7 . . ?
 O00Q C01M C01P 109.9(8) . . ?
 O00I C01N C019 107.2(6) . . ?
 O00I C01N H01 110.3 . . ?
 O00I C01N HB 110.3 . . ?
 C019 C01N H01 110.3 . . ?
 C019 C01N HB 110.3 . . ?
 H01 C01N HB 108.5 . . ?
 O01A C01P C01M 111.1(6) . . ?
 O01A C01P H1 109.4 . . ?
 O01A C01P HC 109.4 . . ?
 C01M C01P H1 109.4 . . ?
 C01M C01P HC 109.4 . . ?
 H1 C01P HC 108.0 . . ?
 O00Y C3 H3A 109.8 . . ?
 O00Y C3 H3B 109.8 . . ?
 O00Y C3 C1 109.3(9) . . ?
 H3A C3 H3B 108.3 . . ?
 C1 C3 H3A 109.8 . . ?
 C1 C3 H3B 109.8 . . ?
 H1C O1 H1D 120.0 . . ?
 K016 O3 H3 109.5 . . ?
 H2A O2 H2B 104.5 . . ?
 O00S C1 C3 109.0(8) . . ?
 O00S C1 H1A 109.9 . . ?
 O00S C1 H1B 109.9 . . ?
 C3 C1 H1A 109.9 . . ?
 C3 C1 H1B 109.9 . . ?
 H1A C1 H1B 108.3 . . ?

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 C00T C00U C00E -178.2(4) . . . . ?
 O001 C00T C012 C009 180.0(4) . . . . ?
 O001 C011 C015 O00Q -73.8(6) . . . . ?
 O002 C006 C00B C00J -176.1(4) . . . . ?
 O002 C006 C00G C004 176.8(4) . . . . ?
 O002 C019 C01N O00I -79.6(8) . . . . ?
 C003 C009 C012 C00T -1.4(6) . . . . ?
 C003 C00C C00D C007 -13.4(6) . . . . ?
 C003 C00C C00D C00A 169.4(3) . . . . ?
 C003 C00C C00R C00L 131.6(4) . . . . ?
 C003 C00C C00R C00X -48.6(5) . . . . ?
 C003 C00E C00U C00T -2.0(6) . . . . ?
 C004 C00A C00D C007 -44.8(5) . . . . ?
 C004 C00A C00D C00C 132.5(4) . . . . ?
 C004 C00A C00J C00B -3.2(7) . . . . ?
 C005 C007 C00D C00A 136.5(4) . . . . ?
 C005 C007 C00D C00C -40.9(6) . . . . ?
 C005 C007 C00N C00W 2.7(6) . . . . ?
 C005 C00K C00P O008 -175.8(4) . . . . ?
 C005 C00K C00P C00W 2.5(7) . . . . ?
 C006 O002 C019 C01N 167.8(6) . . . . ?
 C006 C00B C00J C00A 0.4(8) . . . . ?
 C007 C005 C00K C00P -1.6(7) . . . . ?
 C007 C00N C00W C00P -1.8(7) . . . . ?
 O008 C00P C00W C00N 177.6(4) . . . . ?
 C009 C003 C00C C00D 130.7(4) . . . . ?
 C009 C003 C00C C00R -48.3(5) . . . . ?
 C009 C003 C00E C00U -0.3(6) . . . . ?
 C00A C004 C00G C006 -1.8(7) . . . . ?
 C00B C006 C00G C004 -1.2(7) . . . . ?
 C00C C003 C009 C012 -175.5(3) . . . . ?
 C00C C003 C00E C00U 177.2(4) . . . . ?
 C00C C00R C00X C00Z -176.3(4) . . . . ?
 C00D C007 C00N C00W -179.8(4) . . . . ?
 C00D C00A C00J C00B 176.5(4) . . . . ?
 C00D C00C C00R C00L -47.5(5) . . . . ?
 C00D C00C C00R C00X 132.3(4) . . . . ?
 C00E C003 C009 C012 2.0(6) . . . . ?
 C00E C003 C00C C00D -46.7(5) . . . . ?
 C00E C003 C00C C00R 134.3(4) . . . . ?
 O00F C00O C00Z C00X 178.4(4) . . . . ?
 O00F C014 C01B O010 -72.9(7) . . . . ?
 C00G C004 C00A C00D -175.9(4) . . . . ?
 C00G C004 C00A C00J 3.8(6) . . . . ?
 C00G C006 C00B C00J 1.8(7) . . . . ?
 C00H C00L C00R C00C 176.6(4) . . . . ?
 C00H C00L C00R C00X -3.3(6) . . . . ?
 C00H C00O C00Z C00X -2.3(7) . . . . ?
 O00I C01H C01L O00M 58.9(13) . . . . ?
 C00J C00A C00D C007 135.5(4) . . . . ?
 C00J C00A C00D C00C -47.1(6) . . . . ?
 C00K C005 C007 C00D -178.4(4) . . . . ?
 C00K C005 C007 C00N -0.9(6) . . . . ?
 C00K C00P C00W C00N -0.8(7) . . . . ?
 C00L C00H C00O O00F -178.1(4) . . . . ?
 C00L C00H C00O C00Z 2.6(6) . . . . ?
 C00L C00R C00X C00Z 3.5(6) . . . . ?
 C00N C007 C00D C00A -40.9(5) . . . . ?
 C00N C007 C00D C00C 141.7(4) . . . . ?
 C00O O00F C014 C01B 159.9(5) . . . . ?
 C00O C00H C00L C00R 0.1(6) . . . . ?
 C00P O008 C01F C01E 164.0(7) . . . . ?
 O00Q C01M C01P O01A 58.7(10) . . . . ?
 C00R C00C C00D C007 165.6(3) . . . . ?
 C00R C00C C00D C00A -11.6(6) . . . . ?
 C00R C00X C00Z C00O -0.9(7) . . . . ?
 O00S C01E C01F O008 -79.7(9) . . . . ?
 C00T O001 C011 C015 -85.6(6) . . . . ?
 C00U C00T C012 C009 -0.9(6) . . . . ?
 O00V C017 C01D O00M -73.5(8) . . . . ?
 O00V C01G C01I O010 59.9(12) . . . . ?
 O00Y C01C C01J O01A 69.6(9) . . . . ?
 O00Y C3 C1 O00S -71.7(10) . . . . ?
 C011 O001 C00T C00U 179.2(4) . . . . ?
 C011 O001 C00T C012 -1.6(7) . . . . ?
 C012 C00T C00U C00E 2.5(6) . . . . ?
 C014 O00F C00O C00H 12.9(7) . . . . ?
 C014 O00F C00O C00Z -167.8(5) . . . . ?
 C015 O00Q C01M C01P 177.7(7) . . . . ?
 K016 O00I C01H C01L -16.9(12) . . . . ?
 K016 O00I C01N C019 -45.9(6) . . . . ?
 K016 O00M C01D C017 71.5(7) . . . . ?
 K016 O00M C01L C01H -63.6(9) . . . . ?
 K016 O00V C017 C01D 31.5(8) . . . . ?
 K016 O00V C01G C01I -19.7(11) . . . . ?
 K016 O010 C01B C014 -51.0(7) . . . . ?
 K016 O010 C01I C01G -60.5(10) . . . . ?
 C017 O00V C01G C01I -178.2(8) . . . . ?
 C019 O002 C006 C00B -7.5(8) . . . . ?
 C019 O002 C006 C00G 174.6(5) . . . . ?
 C01B O010 C01I C01G 78.9(11) . . . . ?
 C01C O00Y C3 C1 -172.6(6) . . . . ?
 C01D O00M C01L C01H -172.7(8) . . . . ?
 C01E O00S C1 C3 175.7(9) . . . . ?
 C01F O008 C00P C00K -18.7(9) . . . . ?
 C01F O008 C00P C00W 163.0(7) . . . . ?
 C01G O00V C017 C01D -168.1(8) . . . . ?
 C01H O00I C01N C019 -172.1(5) . . . . ?
 C01I O010 C01B C014 -179.3(6) . . . . ?
 C01J O01A C01P C01M 169.6(8) . . . . ?
 C01L O00M C01D C017 -178.4(7) . . . . ?
 C01M O00Q C015 C011 -172.5(6) . . . . ?
 C01N O00I C01H C01L 105.1(10) . . . . ?
 C01P O01A C01J C01C 173.7(8) . . . . ?
 C3 O00Y C01C C01J -177.3(6) . . . . ?
 C1 O00S C01E C01F -176.6(7) . . . . ?

_olex2_submission_special_instructions  'No special instructions were received'
