data_cu_0905_1_0m
_audit_creation_date               2022-09-10
_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. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C42 H48 O10'
_chemical_formula_sum              'C42 H48 O10'
_chemical_formula_weight           712.80
_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/n 1'
_space_group_name_Hall             '-P 2yn'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                     18.0897(9)
_cell_length_b                     9.4109(6)
_cell_length_c                     21.7652(11)
_cell_angle_alpha                  90
_cell_angle_beta                   100.338(4)
_cell_angle_gamma                  90
_cell_volume                       3645.2(4)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      3789
_cell_measurement_temperature      150.0
_cell_measurement_theta_max        74.53
_cell_measurement_theta_min        3.50
_shelx_estimated_absorpt_T_max     0.915
_shelx_estimated_absorpt_T_min     0.896
_exptl_absorpt_coefficient_mu      0.751
_exptl_absorpt_correction_T_max    0.0872
_exptl_absorpt_correction_T_min    0.0104
_exptl_absorpt_correction_type     none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1391 before and 0.0815 after correction.
The Ratio of minimum to maximum transmission is 0.1193.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              ?
_exptl_crystal_density_diffrn      1.299
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               1520
_exptl_crystal_size_max            0.15
_exptl_crystal_size_mid            0.14
_exptl_crystal_size_min            0.12
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0633
_diffrn_reflns_av_unetI/netI       0.0629
_diffrn_reflns_Laue_measured_fraction_full  0.983
_diffrn_reflns_Laue_measured_fraction_max  0.973
_diffrn_reflns_limit_h_max         22
_diffrn_reflns_limit_h_min         -18
_diffrn_reflns_limit_k_max         11
_diffrn_reflns_limit_k_min         -11
_diffrn_reflns_limit_l_max         26
_diffrn_reflns_limit_l_min         -26
_diffrn_reflns_number              23249
_diffrn_reflns_point_group_measured_fraction_full  0.983
_diffrn_reflns_point_group_measured_fraction_max  0.973
_diffrn_reflns_theta_full          67.679
_diffrn_reflns_theta_max           72.101
_diffrn_reflns_theta_min           2.930
_diffrn_ambient_temperature        150.0
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.983
_diffrn_measured_fraction_theta_max  0.973
_diffrn_measurement_device_type    'Bruker APEX-II CCD'
_diffrn_measurement_method         'φ and ω scans'
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54178
_diffrn_source                     ?
_diffrn_source_current             1.0
_diffrn_source_power               0.05
_diffrn_source_voltage             50.0
_diffrn_standards_number           0
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  5137
_reflns_number_total               6995
_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 V8.40A (Bruker, 2019)'
_computing_data_collection         ?
_computing_data_reduction          'SAINT V8.40A (Bruker, 2019)'
_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      ?
_refine_diff_density_max           0.466
_refine_diff_density_min           -0.374
_refine_diff_density_rms           0.054
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.075
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       489
_refine_ls_number_reflns           6995
_refine_ls_number_restraints       63
_refine_ls_R_factor_all            0.1372
_refine_ls_R_factor_gt             0.1174
_refine_ls_restrained_S_all        1.087
_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)+(0.0145P)²+10.7605P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.2613
_refine_ls_wR_factor_ref           0.2696
_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
2. Restrained distances
 O00F-C1 \\sim O00F-C0
 with sigma of 0.02
 C3-C01Y \\sim C2-C01Y
 with sigma of 0.02
 O00M-C3 \\sim O00M-C2
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C020 \\sim C1 \\sim C0 \\sim O00F: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
O00M \\sim C3 \\sim C2 \\sim C01Y: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
4. Others
 Sof(H02C)=Sof(H02D)=Sof(C0)=Sof(H0A)=Sof(H0B)=1-FVAR(1)
 Sof(H02A)=Sof(H02B)=Sof(C1)=Sof(H1A)=Sof(H1B)=FVAR(1)
 Sof(H01K)=Sof(H01L)=Sof(C2)=Sof(H2A)=Sof(H2B)=1-FVAR(2)
 Sof(H01I)=Sof(H01J)=Sof(C3)=Sof(H3A)=Sof(H3B)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C018(H01A,H01B), C01G(H01D,H01F), C01J(H01G,H01H), C01Y(H01K,H01L), C01Y(H01I,
 H01J), C01Z(H01M,H01N), C020(H02C,H02D), C020(H02A,H02B), C022(H02E,H02F),
 C2(H2A,H2B), C02N(H02L,H02M), C02O(H02N,H02O), C02Q(H02Q,H02R), C02R(H02S,
 H02T), C02S(H02U,H02V), C02T(H02W,H02X), C02V(H02Y,H), C0(H0A,H0B), C1(H1A,
 H1B), C3(H3A,H3B)
5.b Aromatic/amide H refined with riding coordinates:
 C00G(H00G), C00H(H00H), C00Q(H00Q), C00S(H00S), C00U(H00U), C00W(H00W),
 C00X(H00X), C012(H012), C01A(H01C), C01E(H01E), C02C(H02G), C02D(H02H),
 C02E(H02I), C02G(H02J), C02I(H02K), C02P(H02P)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       ?
_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 -0.2167(2) 0.2629(4) 0.10625(17) 0.0709(10) Uani 1 1 d . . . . .
 O004 O -0.0637(2) 0.1701(4) 0.11740(18) 0.0765(11) Uani 1 1 d . . . . .
 O005 O -0.3166(2) 0.1340(5) -0.24918(17) 0.0823(12) Uani 1 1 d . . . . .
 O006 O -0.7361(2) 0.2973(5) 0.12485(18) 0.0857(13) Uani 1 1 d . . . . .
 O007 O -0.1972(2) 0.0993(4) -0.13096(17) 0.0756(11) Uani 1 1 d . . . . .
 O00A O -0.9595(3) 0.3738(5) -0.1180(2) 0.0987(14) Uani 1 1 d . . . . .
 O00B O -0.8234(2) 0.3029(4) -0.23018(17) 0.0700(10) Uani 1 1 d . . . . .
 O00M O -0.1227(3) 0.0284(5) -0.0055(2) 0.1091(16) Uani 1 1 d D U . . .
 O00P O -0.9796(3) 0.2075(6) -0.2342(2) 0.0934(13) Uani 1 1 d . . . . .
 O00F O -0.8619(3) 0.4002(8) 0.0255(3) 0.134(2) Uani 1 1 d D U . . .
 C00G C -0.7231(3) 0.3853(6) -0.1555(2) 0.0658(13) Uani 1 1 d . . . . .
 H00G H -0.7534 0.4643 -0.1491 0.079 Uiso 1 1 calc R U . . .
 C00H C -0.4146(3) 0.1536(6) 0.0583(2) 0.0681(14) Uani 1 1 d . . . . .
 H00H H -0.4501 0.0903 0.0706 0.082 Uiso 1 1 calc R U . . .
 C00I C -0.6060(3) 0.2559(6) -0.1298(2) 0.0656(13) Uani 1 1 d . . . . .
 C00Q C -0.6349(3) 0.1596(6) -0.1759(2) 0.0685(14) Uani 1 1 d . . . . .
 H00Q H -0.6038 0.0835 -0.1847 0.082 Uiso 1 1 calc R U . . .
 C00S C -0.3832(3) 0.3341(6) -0.0086(3) 0.0705(15) Uani 1 1 d . . . . .
 H00S H -0.3972 0.3954 -0.0434 0.085 Uiso 1 1 calc R U . . .
 C00T C -0.2895(3) 0.2504(7) 0.0750(2) 0.0680(14) Uani 1 1 d . . . . .
 C00U C -0.3098(3) 0.3409(6) 0.0244(3) 0.0703(14) Uani 1 1 d . . . . .
 H00U H -0.2746 0.4057 0.0126 0.084 Uiso 1 1 calc R U . . .
 C00W C -0.6513(3) 0.3743(6) -0.1219(2) 0.0648(13) Uani 1 1 d . . . . .
 H00W H -0.6320 0.4470 -0.0931 0.078 Uiso 1 1 calc R U . . .
 C00X C -0.4193(3) 0.0961(6) -0.1178(2) 0.0668(14) Uani 1 1 d . . . . .
 H00X H -0.4206 0.0374 -0.0825 0.080 Uiso 1 1 calc R U . . .
 C012 C -0.3416(3) 0.1558(6) 0.0920(2) 0.0660(13) Uani 1 1 d . . . . .
 H012 H -0.3273 0.0932 0.1263 0.079 Uiso 1 1 calc R U . . .
 C016 C -0.7517(3) 0.2815(6) -0.1990(2) 0.0658(13) Uani 1 1 d . . . . .
 C018 C -0.9404(3) 0.2166(7) -0.2839(3) 0.0795(17) Uani 1 1 d . . . . .
 H01A H -0.9463 0.3135 -0.3018 0.095 Uiso 1 1 calc R U . . .
 H01B H -0.9625 0.1489 -0.3169 0.095 Uiso 1 1 calc R U . . .
 C01A C -0.5643(3) 0.3318(6) 0.0646(2) 0.0656(13) Uani 1 1 d . . . . .
 H01C H -0.5177 0.3793 0.0770 0.079 Uiso 1 1 calc R U . . .
 C01B C -0.4368(3) 0.2423(6) 0.0070(2) 0.0648(13) Uani 1 1 d . . . . .
 C01C C -0.3643(3) 0.1527(7) -0.2070(2) 0.0693(14) Uani 1 1 d . . . . .
 C01E C -0.6179(3) 0.3448(6) 0.1015(2) 0.0684(14) Uani 1 1 d . . . . .
 H01E H -0.6074 0.3994 0.1388 0.082 Uiso 1 1 calc R U . . .
 C01G C -0.8593(3) 0.1853(6) -0.2648(3) 0.0719(15) Uani 1 1 d . . . . .
 H01D H -0.8526 0.0985 -0.2387 0.086 Uiso 1 1 calc R U . . .
 H01F H -0.8365 0.1685 -0.3022 0.086 Uiso 1 1 calc R U . . .
 C01J C -0.1886(3) 0.1098(7) -0.1943(3) 0.0768(16) Uani 1 1 d . . . . .
 H01G H -0.1414 0.0626 -0.1999 0.092 Uiso 1 1 calc R U . . .
 H01H H -0.1856 0.2111 -0.2059 0.092 Uiso 1 1 calc R U . . .
 C01V C -0.5154(3) 0.2414(6) -0.0286(3) 0.0673(14) Uani 1 1 d . . . . .
 C01Y C -0.0480(4) 0.0306(7) 0.0984(3) 0.0881(18) Uani 1 1 d D U . . .
 H01K H -0.0403 -0.0322 0.1355 0.106 Uiso 0.474(10) 1 calc R U P A 2
 H01L H -0.0005 0.0326 0.0819 0.106 Uiso 0.474(10) 1 calc R U P A 2
 H01I H -0.0834 -0.0384 0.1116 0.106 Uiso 0.526(10) 1 calc R U P A 1
 H01J H 0.0038 0.0026 0.1173 0.106 Uiso 0.526(10) 1 calc R U P A 1
 C01Z C -0.1873(3) 0.1510(6) 0.1479(3) 0.0690(14) Uani 1 1 d . . . . .
 H01M H -0.1968 0.0579 0.1268 0.083 Uiso 1 1 calc R U . . .
 H01N H -0.2119 0.1515 0.1850 0.083 Uiso 1 1 calc R U . . .
 C020 C -0.9157(4) 0.4642(10) -0.0747(3) 0.107(2) Uani 1 1 d . U . . .
 H02C H -0.9446 0.5463 -0.0632 0.129 Uiso 0.477(14) 1 calc R U P B 2
 H02D H -0.8699 0.4976 -0.0892 0.129 Uiso 0.477(14) 1 calc R U P B 2
 H02A H -0.9279 0.5634 -0.0879 0.129 Uiso 0.523(14) 1 calc R U P B 1
 H02B H -0.8623 0.4481 -0.0774 0.129 Uiso 0.523(14) 1 calc R U P B 1
 C021 C -0.5296(3) 0.2367(6) -0.0923(3) 0.0684(14) Uani 1 1 d . . . . .
 C022 C -0.1514(4) 0.1916(7) -0.0902(3) 0.0808(17) Uani 1 1 d . . . . .
 H02E H -0.1668 0.2912 -0.1000 0.097 Uiso 1 1 calc R U . . .
 H02F H -0.0984 0.1809 -0.0955 0.097 Uiso 1 1 calc R U . . .
 C025 C -0.4708(3) 0.2078(6) -0.1306(2) 0.0673(14) Uani 1 1 d . . . . .
 C027 C -0.6876(3) 0.2787(6) 0.0848(2) 0.0695(14) Uani 1 1 d . . . . .
 C2 C -0.1115(8) -0.0357(14) 0.0471(5) 0.087(3) Uani 0.474(10) 1 d D U P A 2
 H2A H -0.0982 -0.1358 0.0402 0.104 Uiso 0.474(10) 1 calc R U P A 2
 H2B H -0.1591 -0.0363 0.0635 0.104 Uiso 0.474(10) 1 calc R U P A 2
 C02C C -0.3663(3) 0.0687(6) -0.1552(2) 0.0695(14) Uani 1 1 d . . . . .
 H02G H -0.3317 -0.0073 -0.1453 0.083 Uiso 1 1 calc R U . . .
 C02D C -0.4668(3) 0.2884(6) -0.1831(2) 0.0696(14) Uani 1 1 d . . . . .
 H02H H -0.5013 0.3645 -0.1934 0.084 Uiso 1 1 calc R U . . .
 C02E C -0.7064(3) 0.1695(6) -0.2093(2) 0.0688(14) Uani 1 1 d . . . . .
 H02I H -0.7248 0.0993 -0.2396 0.083 Uiso 1 1 calc R U . . .
 C02G C -0.6443(3) 0.1821(6) -0.0045(2) 0.0674(14) Uani 1 1 d . . . . .
 H02J H -0.6532 0.1228 -0.0405 0.081 Uiso 1 1 calc R U . . .
 C02I C -0.4155(3) 0.2632(7) -0.2207(3) 0.0722(15) Uani 1 1 d . . . . .
 H02K H -0.4148 0.3213 -0.2563 0.087 Uiso 1 1 calc R U . . .
 C02L C -0.5751(3) 0.2523(6) 0.0100(2) 0.0669(14) Uani 1 1 d . . . . .
 C02N C -0.1039(3) 0.1751(7) 0.1673(2) 0.0699(14) Uani 1 1 d . . . . .
 H02L H -0.0957 0.2691 0.1878 0.084 Uiso 1 1 calc R U . . .
 H02M H -0.0833 0.1022 0.1984 0.084 Uiso 1 1 calc R U . . .
 C02O C -0.8119(3) 0.2465(6) 0.1107(3) 0.0680(14) Uani 1 1 d . . . . .
 H02N H -0.8256 0.2047 0.1489 0.082 Uiso 1 1 calc R U . . .
 H02O H -0.8153 0.1706 0.0789 0.082 Uiso 1 1 calc R U . . .
 C02P C -0.7003(3) 0.1947(6) 0.0309(3) 0.0714(15) Uani 1 1 d . . . . .
 H02P H -0.7468 0.1468 0.0187 0.086 Uiso 1 1 calc R U . . .
 C02Q C -0.2537(3) 0.0413(7) -0.2357(3) 0.0756(16) Uani 1 1 d . . . . .
 H02Q H -0.2383 0.0124 -0.2753 0.091 Uiso 1 1 calc R U . . .
 H02R H -0.2684 -0.0455 -0.2151 0.091 Uiso 1 1 calc R U . . .
 C02R C -0.1584(4) 0.1578(7) -0.0242(3) 0.0840(18) Uani 1 1 d . . . . .
 H02S H -0.1351 0.2348 0.0038 0.101 Uiso 1 1 calc R U . . .
 H02T H -0.2121 0.1518 -0.0208 0.101 Uiso 1 1 calc R U . . .
 C02S C -1.0186(4) 0.3290(9) -0.2219(3) 0.099(2) Uani 1 1 d . . . . .
 H02U H -1.0626 0.2996 -0.2037 0.119 Uiso 1 1 calc R U . . .
 H02V H -1.0378 0.3774 -0.2620 0.119 Uiso 1 1 calc R U . . .
 C02T C -0.8664(4) 0.3608(9) 0.0871(3) 0.104(2) Uani 1 1 d . . . . .
 H02W H -0.9179 0.3276 0.0886 0.124 Uiso 1 1 calc R U . . .
 H02X H -0.8561 0.4450 0.1147 0.124 Uiso 1 1 calc R U . . .
 C02V C -0.9741(4) 0.4326(7) -0.1790(3) 0.0895(19) Uani 1 1 d . . . . .
 H02Y H -0.9261 0.4533 -0.1931 0.107 Uiso 1 1 calc R U . . .
 H H -1.0024 0.5226 -0.1789 0.107 Uiso 1 1 calc R U . . .
 C0 C -0.8970(11) 0.346(2) -0.0180(7) 0.110(3) Uani 0.477(14) 1 d D U P B 2
 H0A H -0.9445 0.3090 -0.0076 0.132 Uiso 0.477(14) 1 calc R U P B 2
 H0B H -0.8686 0.2657 -0.0315 0.132 Uiso 0.477(14) 1 calc R U P B 2
 C1 C -0.9235(8) 0.450(2) -0.0069(7) 0.113(3) Uani 0.523(14) 1 d D U P B 1
 H1A H -0.9344 0.5446 0.0096 0.136 Uiso 0.523(14) 1 calc R U P B 1
 H1B H -0.9659 0.3860 -0.0034 0.136 Uiso 0.523(14) 1 calc R U P B 1
 C3 C -0.0574(7) 0.0337(15) 0.0258(5) 0.086(3) Uani 0.526(10) 1 d D U P A 1
 H3A H -0.0334 0.1217 0.0140 0.103 Uiso 0.526(10) 1 calc R U P A 1
 H3B H -0.0287 -0.0473 0.0129 0.103 Uiso 0.526(10) 1 calc R U P A 1


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 O001 C00T 1.374(6) . ?
 O001 C01Z 1.428(6) . ?
 O004 C01Y 1.420(7) . ?
 O004 C02N 1.411(6) . ?
 O005 C01C 1.379(6) . ?
 O005 C02Q 1.423(7) . ?
 O006 C027 1.353(6) . ?
 O006 C02O 1.432(6) . ?
 O007 C01J 1.418(6) . ?
 O007 C022 1.402(7) . ?
 O00A C020 1.405(8) . ?
 O00A C02V 1.419(7) . ?
 O00B C016 1.367(6) . ?
 O00B C01G 1.428(6) . ?
 O00M C2 1.279(11) . ?
 O00M C02R 1.403(8) . ?
 O00M C3 1.256(11) . ?
 O00P C018 1.400(7) . ?
 O00P C02S 1.394(8) . ?
 O00F C02T 1.409(8) . ?
 O00F C0 1.158(13) . ?
 O00F C1 1.297(13) . ?
 C00G H00G 0.9500 . ?
 C00G C00W 1.375(7) . ?
 C00G C016 1.394(7) . ?
 C00H H00H 0.9500 . ?
 C00H C012 1.390(7) . ?
 C00H C01B 1.395(7) . ?
 C00I C00Q 1.383(7) . ?
 C00I C00W 1.412(7) . ?
 C00I C021 1.485(7) . ?
 C00Q H00Q 0.9500 . ?
 C00Q C02E 1.370(7) . ?
 C00S H00S 0.9500 . ?
 C00S C00U 1.393(7) . ?
 C00S C01B 1.385(8) . ?
 C00T C00U 1.390(8) . ?
 C00T C012 1.393(8) . ?
 C00U H00U 0.9500 . ?
 C00W H00W 0.9500 . ?
 C00X H00X 0.9500 . ?
 C00X C025 1.398(8) . ?
 C00X C02C 1.389(7) . ?
 C012 H012 0.9500 . ?
 C016 C02E 1.377(8) . ?
 C018 H01A 0.9900 . ?
 C018 H01B 0.9900 . ?
 C018 C01G 1.480(8) . ?
 C01A H01C 0.9500 . ?
 C01A C01E 1.371(7) . ?
 C01A C02L 1.389(7) . ?
 C01B C01V 1.492(7) . ?
 C01C C02C 1.382(7) . ?
 C01C C02I 1.388(8) . ?
 C01E H01E 0.9500 . ?
 C01E C027 1.395(8) . ?
 C01G H01D 0.9900 . ?
 C01G H01F 0.9900 . ?
 C01J H01G 0.9900 . ?
 C01J H01H 0.9900 . ?
 C01J C02Q 1.494(8) . ?
 C01V C021 1.365(7) . ?
 C01V C02L 1.485(7) . ?
 C01Y H01K 0.9900 . ?
 C01Y H01L 0.9900 . ?
 C01Y H01I 0.9900 . ?
 C01Y H01J 0.9900 . ?
 C01Y C2 1.578(12) . ?
 C01Y C3 1.558(11) . ?
 C01Z H01M 0.9900 . ?
 C01Z H01N 0.9900 . ?
 C01Z C02N 1.510(7) . ?
 C020 H02C 0.9900 . ?
 C020 H02D 0.9900 . ?
 C020 H02A 0.9900 . ?
 C020 H02B 0.9900 . ?
 C020 C0 1.65(2) . ?
 C020 C1 1.513(16) . ?
 C021 C025 1.490(7) . ?
 C022 H02E 0.9900 . ?
 C022 H02F 0.9900 . ?
 C022 C02R 1.500(8) . ?
 C025 C02D 1.384(7) . ?
 C027 C02P 1.400(8) . ?
 C2 H2A 0.9900 . ?
 C2 H2B 0.9900 . ?
 C02C H02G 0.9500 . ?
 C02D H02H 0.9500 . ?
 C02D C02I 1.364(7) . ?
 C02E H02I 0.9500 . ?
 C02G H02J 0.9500 . ?
 C02G C02L 1.401(7) . ?
 C02G C02P 1.384(7) . ?
 C02I H02K 0.9500 . ?
 C02N H02L 0.9900 . ?
 C02N H02M 0.9900 . ?
 C02O H02N 0.9900 . ?
 C02O H02O 0.9900 . ?
 C02O C02T 1.486(8) . ?
 C02P H02P 0.9500 . ?
 C02Q H02Q 0.9900 . ?
 C02Q H02R 0.9900 . ?
 C02R H02S 0.9900 . ?
 C02R H02T 0.9900 . ?
 C02S H02U 0.9900 . ?
 C02S H02V 0.9900 . ?
 C02S C02V 1.483(9) . ?
 C02T H02W 0.9900 . ?
 C02T H02X 0.9900 . ?
 C02V H02Y 0.9900 . ?
 C02V H 0.9900 . ?
 C0 H0A 0.9900 . ?
 C0 H0B 0.9900 . ?
 C1 H1A 0.9900 . ?
 C1 H1B 0.9900 . ?
 C3 H3A 0.9900 . ?
 C3 H3B 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 C01Z 117.7(4) . . ?
 C02N O004 C01Y 114.4(5) . . ?
 C01C O005 C02Q 121.0(4) . . ?
 C027 O006 C02O 121.6(4) . . ?
 C022 O007 C01J 114.6(5) . . ?
 C020 O00A C02V 112.3(5) . . ?
 C016 O00B C01G 116.7(4) . . ?
 C2 O00M C02R 131.3(9) . . ?
 C3 O00M C02R 117.5(8) . . ?
 C02S O00P C018 116.2(5) . . ?
 C0 O00F C02T 123.1(12) . . ?
 C1 O00F C02T 115.0(8) . . ?
 C00W C00G H00G 119.7 . . ?
 C00W C00G C016 120.6(5) . . ?
 C016 C00G H00G 119.7 . . ?
 C012 C00H H00H 119.2 . . ?
 C012 C00H C01B 121.5(5) . . ?
 C01B C00H H00H 119.2 . . ?
 C00Q C00I C00W 117.0(5) . . ?
 C00Q C00I C021 120.8(5) . . ?
 C00W C00I C021 122.2(5) . . ?
 C00I C00Q H00Q 118.7 . . ?
 C02E C00Q C00I 122.6(5) . . ?
 C02E C00Q H00Q 118.7 . . ?
 C00U C00S H00S 118.4 . . ?
 C01B C00S H00S 118.4 . . ?
 C01B C00S C00U 123.2(5) . . ?
 O001 C00T C00U 115.6(5) . . ?
 O001 C00T C012 123.9(5) . . ?
 C00U C00T C012 120.5(5) . . ?
 C00S C00U H00U 120.9 . . ?
 C00T C00U C00S 118.2(5) . . ?
 C00T C00U H00U 120.9 . . ?
 C00G C00W C00I 120.5(5) . . ?
 C00G C00W H00W 119.7 . . ?
 C00I C00W H00W 119.7 . . ?
 C025 C00X H00X 119.1 . . ?
 C02C C00X H00X 119.1 . . ?
 C02C C00X C025 121.8(5) . . ?
 C00H C012 C00T 119.5(5) . . ?
 C00H C012 H012 120.2 . . ?
 C00T C012 H012 120.2 . . ?
 O00B C016 C00G 115.9(5) . . ?
 O00B C016 C02E 124.8(5) . . ?
 C02E C016 C00G 119.2(5) . . ?
 O00P C018 H01A 109.1 . . ?
 O00P C018 H01B 109.1 . . ?
 O00P C018 C01G 112.6(5) . . ?
 H01A C018 H01B 107.8 . . ?
 C01G C018 H01A 109.1 . . ?
 C01G C018 H01B 109.1 . . ?
 C01E C01A H01C 118.5 . . ?
 C01E C01A C02L 123.0(5) . . ?
 C02L C01A H01C 118.5 . . ?
 C00H C01B C01V 121.5(5) . . ?
 C00S C01B C00H 117.1(5) . . ?
 C00S C01B C01V 121.4(5) . . ?
 O005 C01C C02C 125.5(5) . . ?
 O005 C01C C02I 115.1(5) . . ?
 C02C C01C C02I 119.3(5) . . ?
 C01A C01E H01E 119.7 . . ?
 C01A C01E C027 120.6(5) . . ?
 C027 C01E H01E 119.7 . . ?
 O00B C01G C018 109.2(5) . . ?
 O00B C01G H01D 109.8 . . ?
 O00B C01G H01F 109.8 . . ?
 C018 C01G H01D 109.8 . . ?
 C018 C01G H01F 109.8 . . ?
 H01D C01G H01F 108.3 . . ?
 O007 C01J H01G 109.6 . . ?
 O007 C01J H01H 109.6 . . ?
 O007 C01J C02Q 110.2(5) . . ?
 H01G C01J H01H 108.1 . . ?
 C02Q C01J H01G 109.6 . . ?
 C02Q C01J H01H 109.6 . . ?
 C021 C01V C01B 121.0(5) . . ?
 C021 C01V C02L 123.5(5) . . ?
 C02L C01V C01B 115.4(5) . . ?
 O004 C01Y H01K 108.7 . . ?
 O004 C01Y H01L 108.7 . . ?
 O004 C01Y H01I 110.4 . . ?
 O004 C01Y H01J 110.4 . . ?
 O004 C01Y C2 114.4(7) . . ?
 O004 C01Y C3 106.7(7) . . ?
 H01K C01Y H01L 107.6 . . ?
 H01I C01Y H01J 108.6 . . ?
 C2 C01Y H01K 108.7 . . ?
 C2 C01Y H01L 108.7 . . ?
 C3 C01Y H01I 110.4 . . ?
 C3 C01Y H01J 110.4 . . ?
 O001 C01Z H01M 110.1 . . ?
 O001 C01Z H01N 110.1 . . ?
 O001 C01Z C02N 107.8(4) . . ?
 H01M C01Z H01N 108.5 . . ?
 C02N C01Z H01M 110.1 . . ?
 C02N C01Z H01N 110.1 . . ?
 O00A C020 H02C 112.5 . . ?
 O00A C020 H02D 112.5 . . ?
 O00A C020 H02A 107.9 . . ?
 O00A C020 H02B 107.9 . . ?
 O00A C020 C0 96.3(8) . . ?
 O00A C020 C1 117.5(9) . . ?
 H02C C020 H02D 110.0 . . ?
 H02A C020 H02B 107.2 . . ?
 C0 C020 H02C 112.5 . . ?
 C0 C020 H02D 112.5 . . ?
 C1 C020 H02A 107.9 . . ?
 C1 C020 H02B 107.9 . . ?
 C00I C021 C025 113.7(5) . . ?
 C01V C021 C00I 122.8(5) . . ?
 C01V C021 C025 123.5(5) . . ?
 O007 C022 H02E 109.8 . . ?
 O007 C022 H02F 109.8 . . ?
 O007 C022 C02R 109.5(5) . . ?
 H02E C022 H02F 108.2 . . ?
 C02R C022 H02E 109.8 . . ?
 C02R C022 H02F 109.8 . . ?
 C00X C025 C021 122.8(5) . . ?
 C02D C025 C00X 116.5(5) . . ?
 C02D C025 C021 120.6(5) . . ?
 O006 C027 C01E 115.8(5) . . ?
 O006 C027 C02P 125.9(5) . . ?
 C01E C027 C02P 118.3(5) . . ?
 O00M C2 C01Y 115.2(9) . . ?
 O00M C2 H2A 108.5 . . ?
 O00M C2 H2B 108.5 . . ?
 C01Y C2 H2A 108.5 . . ?
 C01Y C2 H2B 108.5 . . ?
 H2A C2 H2B 107.5 . . ?
 C00X C02C H02G 120.2 . . ?
 C01C C02C C00X 119.6(5) . . ?
 C01C C02C H02G 120.2 . . ?
 C025 C02D H02H 118.6 . . ?
 C02I C02D C025 122.8(6) . . ?
 C02I C02D H02H 118.6 . . ?
 C00Q C02E C016 119.9(5) . . ?
 C00Q C02E H02I 120.0 . . ?
 C016 C02E H02I 120.0 . . ?
 C02L C02G H02J 118.4 . . ?
 C02P C02G H02J 118.4 . . ?
 C02P C02G C02L 123.2(5) . . ?
 C01C C02I H02K 120.0 . . ?
 C02D C02I C01C 120.0(5) . . ?
 C02D C02I H02K 120.0 . . ?
 C01A C02L C01V 121.1(5) . . ?
 C01A C02L C02G 115.4(5) . . ?
 C02G C02L C01V 123.5(5) . . ?
 O004 C02N C01Z 114.0(4) . . ?
 O004 C02N H02L 108.8 . . ?
 O004 C02N H02M 108.8 . . ?
 C01Z C02N H02L 108.8 . . ?
 C01Z C02N H02M 108.8 . . ?
 H02L C02N H02M 107.6 . . ?
 O006 C02O H02N 109.1 . . ?
 O006 C02O H02O 109.1 . . ?
 O006 C02O C02T 112.5(6) . . ?
 H02N C02O H02O 107.8 . . ?
 C02T C02O H02N 109.1 . . ?
 C02T C02O H02O 109.1 . . ?
 C027 C02P H02P 120.3 . . ?
 C02G C02P C027 119.3(5) . . ?
 C02G C02P H02P 120.3 . . ?
 O005 C02Q C01J 112.0(5) . . ?
 O005 C02Q H02Q 109.2 . . ?
 O005 C02Q H02R 109.2 . . ?
 C01J C02Q H02Q 109.2 . . ?
 C01J C02Q H02R 109.2 . . ?
 H02Q C02Q H02R 107.9 . . ?
 O00M C02R C022 110.3(5) . . ?
 O00M C02R H02S 109.6 . . ?
 O00M C02R H02T 109.6 . . ?
 C022 C02R H02S 109.6 . . ?
 C022 C02R H02T 109.6 . . ?
 H02S C02R H02T 108.1 . . ?
 O00P C02S H02U 108.5 . . ?
 O00P C02S H02V 108.5 . . ?
 O00P C02S C02V 115.1(6) . . ?
 H02U C02S H02V 107.5 . . ?
 C02V C02S H02U 108.5 . . ?
 C02V C02S H02V 108.5 . . ?
 O00F C02T C02O 111.8(6) . . ?
 O00F C02T H02W 109.3 . . ?
 O00F C02T H02X 109.3 . . ?
 C02O C02T H02W 109.3 . . ?
 C02O C02T H02X 109.3 . . ?
 H02W C02T H02X 107.9 . . ?
 O00A C02V C02S 108.7(6) . . ?
 O00A C02V H02Y 110.0 . . ?
 O00A C02V H 110.0 . . ?
 C02S C02V H02Y 110.0 . . ?
 C02S C02V H 110.0 . . ?
 H02Y C02V H 108.3 . . ?
 O00F C0 C020 109.0(14) . . ?
 O00F C0 H0A 109.9 . . ?
 O00F C0 H0B 109.9 . . ?
 C020 C0 H0A 109.9 . . ?
 C020 C0 H0B 109.9 . . ?
 H0A C0 H0B 108.3 . . ?
 O00F C1 C020 109.8(12) . . ?
 O00F C1 H1A 109.7 . . ?
 O00F C1 H1B 109.7 . . ?
 C020 C1 H1A 109.7 . . ?
 C020 C1 H1B 109.7 . . ?
 H1A C1 H1B 108.2 . . ?
 O00M C3 C01Y 118.1(9) . . ?
 O00M C3 H3A 107.8 . . ?
 O00M C3 H3B 107.8 . . ?
 C01Y C3 H3A 107.8 . . ?
 C01Y C3 H3B 107.8 . . ?
 H3A C3 H3B 107.1 . . ?

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 C00S -179.3(5) . . . . ?
 O001 C00T C012 C00H 178.4(5) . . . . ?
 O001 C01Z C02N O004 -62.4(6) . . . . ?
 O004 C01Y C2 O00M 64.2(13) . . . . ?
 O004 C01Y C3 O00M -79.2(12) . . . . ?
 O005 C01C C02C C00X -177.5(5) . . . . ?
 O005 C01C C02I C02D 178.1(5) . . . . ?
 O006 C027 C02P C02G -177.9(6) . . . . ?
 O006 C02O C02T O00F 73.6(8) . . . . ?
 O007 C01J C02Q O005 82.8(6) . . . . ?
 O007 C022 C02R O00M 71.4(7) . . . . ?
 O00A C020 C0 O00F -177.6(13) . . . . ?
 O00A C020 C1 O00F 112.1(13) . . . . ?
 O00B C016 C02E C00Q 179.1(5) . . . . ?
 O00P C018 C01G O00B -74.0(7) . . . . ?
 O00P C02S C02V O00A -70.1(8) . . . . ?
 C00G C016 C02E C00Q 1.6(8) . . . . ?
 C00H C01B C01V C021 -133.2(6) . . . . ?
 C00H C01B C01V C02L 49.4(7) . . . . ?
 C00I C00Q C02E C016 2.2(9) . . . . ?
 C00I C021 C025 C00X -130.9(6) . . . . ?
 C00I C021 C025 C02D 46.2(8) . . . . ?
 C00Q C00I C00W C00G 5.0(8) . . . . ?
 C00Q C00I C021 C01V -129.4(6) . . . . ?
 C00Q C00I C021 C025 48.9(7) . . . . ?
 C00S C01B C01V C021 48.6(8) . . . . ?
 C00S C01B C01V C02L -128.8(6) . . . . ?
 C00T O001 C01Z C02N 170.0(4) . . . . ?
 C00U C00S C01B C00H 0.0(9) . . . . ?
 C00U C00S C01B C01V 178.3(5) . . . . ?
 C00U C00T C012 C00H -0.8(8) . . . . ?
 C00W C00G C016 O00B -179.6(5) . . . . ?
 C00W C00G C016 C02E -1.9(8) . . . . ?
 C00W C00I C00Q C02E -5.4(8) . . . . ?
 C00W C00I C021 C01V 52.8(8) . . . . ?
 C00W C00I C021 C025 -128.9(6) . . . . ?
 C00X C025 C02D C02I -0.6(8) . . . . ?
 C012 C00H C01B C00S -0.8(8) . . . . ?
 C012 C00H C01B C01V -179.1(5) . . . . ?
 C012 C00T C00U C00S 0.0(8) . . . . ?
 C016 O00B C01G C018 168.1(5) . . . . ?
 C016 C00G C00W C00I -1.5(8) . . . . ?
 C018 O00P C02S C02V -87.5(7) . . . . ?
 C01A C01E C027 O006 179.4(5) . . . . ?
 C01A C01E C027 C02P 2.4(9) . . . . ?
 C01B C00H C012 C00T 1.2(8) . . . . ?
 C01B C00S C00U C00T 0.4(9) . . . . ?
 C01B C01V C021 C00I -171.2(5) . . . . ?
 C01B C01V C021 C025 10.7(9) . . . . ?
 C01B C01V C02L C01A 33.8(8) . . . . ?
 C01B C01V C02L C02G -144.5(5) . . . . ?
 C01C O005 C02Q C01J -80.6(7) . . . . ?
 C01E C01A C02L C01V 179.9(5) . . . . ?
 C01E C01A C02L C02G -1.7(8) . . . . ?
 C01E C027 C02P C02G -1.2(9) . . . . ?
 C01G O00B C016 C00G -167.2(5) . . . . ?
 C01G O00B C016 C02E 15.2(8) . . . . ?
 C01J O007 C022 C02R -172.9(5) . . . . ?
 C01V C021 C025 C00X 47.4(9) . . . . ?
 C01V C021 C025 C02D -135.5(6) . . . . ?
 C01Y O004 C02N C01Z -79.9(6) . . . . ?
 C01Z O001 C00T C00U -164.6(5) . . . . ?
 C01Z O001 C00T C012 16.1(7) . . . . ?
 C020 O00A C02V C02S 178.4(6) . . . . ?
 C021 C00I C00Q C02E 176.6(5) . . . . ?
 C021 C00I C00W C00G -177.1(5) . . . . ?
 C021 C01V C02L C01A -143.5(6) . . . . ?
 C021 C01V C02L C02G 38.2(9) . . . . ?
 C021 C025 C02D C02I -178.0(5) . . . . ?
 C022 O007 C01J C02Q -163.4(5) . . . . ?
 C025 C00X C02C C01C -0.6(9) . . . . ?
 C025 C02D C02I C01C 0.1(9) . . . . ?
 C027 O006 C02O C02T -100.0(6) . . . . ?
 C2 O00M C02R C022 175.5(9) . . . . ?
 C02C C00X C025 C021 178.2(5) . . . . ?
 C02C C00X C025 C02D 0.9(8) . . . . ?
 C02C C01C C02I C02D 0.3(9) . . . . ?
 C02I C01C C02C C00X 0.0(9) . . . . ?
 C02L C01A C01E C027 -0.9(9) . . . . ?
 C02L C01V C021 C00I 6.0(9) . . . . ?
 C02L C01V C021 C025 -172.1(5) . . . . ?
 C02L C02G C02P C027 -1.5(9) . . . . ?
 C02N O004 C01Y C2 88.4(8) . . . . ?
 C02N O004 C01Y C3 141.6(6) . . . . ?
 C02O O006 C027 C01E 174.1(5) . . . . ?
 C02O O006 C027 C02P -9.1(9) . . . . ?
 C02P C02G C02L C01A 2.9(8) . . . . ?
 C02P C02G C02L C01V -178.7(5) . . . . ?
 C02Q O005 C01C C02C -13.0(9) . . . . ?
 C02Q O005 C01C C02I 169.4(5) . . . . ?
 C02R O00M C2 C01Y -74.5(14) . . . . ?
 C02R O00M C3 C01Y 93.8(11) . . . . ?
 C02S O00P C018 C01G 122.8(6) . . . . ?
 C02T O00F C0 C020 148.2(8) . . . . ?
 C02T O00F C1 C020 -170.1(10) . . . . ?
 C02V O00A C020 C0 -168.1(9) . . . . ?
 C02V O00A C020 C1 153.9(9) . . . . ?
 C0 O00F C02T C02O 89.6(16) . . . . ?
 C1 O00F C02T C02O 152.5(13) . . . . ?
 C3 O00M C02R C022 98.3(8) . . . . ?

_olex2_submission_special_instructions  'No special instructions were received'
