data_E-FCOF-5
# start Validation Reply Form
_vrf_RINTA01_E-FCOF-5
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: The data for refinement was merged from 16 cRED datasets.
;
_vrf_PLAT020_E-FCOF-5
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.517 Report
RESPONSE: The data for refinement was merged from 16 cRED datasets.
;
_vrf_PLAT082_E-FCOF-5
;
PROBLEM: High R1 Value ..................................       0.31 Report
RESPONSE: This is the result of multiple scattering of electrons in the crystal.
;
_vrf_PLAT084_E-FCOF-5
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.66 Report
RESPONSE: This is the result of multiple scattering of electrons in the crystal.
;
_vrf_PLAT230_E-FCOF-5
;
PROBLEM: Hirshfeld Test Diff for    C00L     --C00E     .        7.7 s.u.
RESPONSE: This is the result from dynamic effect of electron diffraction. 
The element assignment is correct.
;
_vrf_PLAT340_E-FCOF-5
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01417 Ang.
RESPONSE: The diffraction spots at high 2theta angle are weak.
;
_vrf_PLAT420_E-FCOF-5
;
PROBLEM: D-H Bond Without Acceptor  O5       --H5       .     Please Check
RESPONSE: It is difficult to locate the direction of H atoms for the guest 
molecular by electron diffraction
;
_vrf_PLAT420_E-FCOF-5_2
;
PROBLEM: D-H Bond Without Acceptor  O9       --H9       .     Please Check
RESPONSE: It is difficult to locate the direction of H atoms for the guest 
molecular by electron diffraction
;
# end Validation Reply Form
_audit_creation_date               2021-10-10
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_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. (2008). Acta Cryst. A64, 112-122.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           '2(C63 H46 N4 O4), C4 H12 O2, 2(C2 H6 O)'
_chemical_formula_sum              'C134 H116 N8 O12'
_chemical_formula_weight           2030.35
_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' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0000 0.0000 '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'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system        'monoclinic'
_space_group_IT_number             13
_space_group_name_H-M_alt          'P 1 2/c 1'
_space_group_name_Hall             '-P 2yc'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y, -z+1/2'
 '-x, -y, -z'
 'x, -y, z-1/2'

_cell_length_a                     13.710(3)
_cell_length_b                     8.6340(1)
_cell_length_c                     26.409(5)
_cell_angle_alpha                  90
_cell_angle_beta                   91.40(3)
_cell_angle_gamma                  90
_cell_volume                       3125.2(11)
_cell_formula_units_Z              1
_cell_measurement_reflns_used      66388
_cell_measurement_temperature      96(2)
_cell_measurement_theta_max        0.923
_cell_measurement_theta_min        0.052
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      0.000
_exptl_absorpt_correction_T_max    ?
_exptl_absorpt_correction_T_min    ?
_exptl_absorpt_correction_type     ?
_exptl_absorpt_process_details     ?
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              ?
_exptl_crystal_density_diffrn      1.079
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         octahedron
_exptl_crystal_F_000               506
_exptl_crystal_size_max            ?
_exptl_crystal_size_mid            ?
_exptl_crystal_size_min            ?
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.5170
_diffrn_reflns_av_unetI/netI       0.2692
_diffrn_reflns_Laue_measured_fraction_full  0.965
_diffrn_reflns_Laue_measured_fraction_max  0.873
_diffrn_reflns_limit_h_max         17
_diffrn_reflns_limit_h_min         -16
_diffrn_reflns_limit_k_max         10
_diffrn_reflns_limit_k_min         -10
_diffrn_reflns_limit_l_max         27
_diffrn_reflns_limit_l_min         -30
_diffrn_reflns_number              66388
_diffrn_reflns_point_group_measured_fraction_full  0.965
_diffrn_reflns_point_group_measured_fraction_max  0.873
_diffrn_reflns_theta_full          0.863
_diffrn_reflns_theta_max           0.915
_diffrn_reflns_theta_min           0.052
_diffrn_ambient_temperature        96(2)
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.965
_diffrn_measured_fraction_theta_max  0.873
_diffrn_measurement_device_type    'TEM JEOL2100'
_diffrn_measurement_method         ?
_diffrn_radiation_type             electron
_diffrn_radiation_wavelength       0.0251
_diffrn_source                     electron
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  1788
_reflns_number_total               5879
_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         ?
_computing_data_collection         ?
_computing_data_reduction          ?
_computing_molecular_graphics      'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement    'XL  (Sheldrick, 2008)'
_computing_structure_solution      'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max           0.189
_refine_diff_density_min           -0.182
_refine_diff_density_rms           0.048
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.346
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       134
_refine_ls_number_reflns           5879
_refine_ls_number_restraints       26
_refine_ls_R_factor_all            0.3991
_refine_ls_R_factor_gt             0.3082
_refine_ls_restrained_S_all        1.424
_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            0.6283
_refine_ls_wR_factor_ref           0.6602
_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 C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C00J-C009 = C00J-C00F
 1.5 with sigma of 0.02
 C1-C3
 1.5 with sigma of 0.02
 O9-C2
 1.5 with sigma of 0.02
 O9-C2 = C4-C2
 1.5 with sigma of 0.02
 C4_$2-C4
 2.2 with sigma of 0.02
 C2_$2-C2
 2.2 with sigma of 0.02
 C4-C4_$2
 2.5 with sigma of 0.02
 C2-O9_$2
 2.6 with sigma of 0.02
 C2-C2_$2
 2.7 with sigma of 0.02
 H4B_$2-H4B
 1.2 with sigma of 0.02
 H4B-H4B_$2
 1.3 with sigma of 0.02
 O9-C2 = C1-C3
 1.4 with sigma of 0.01
 O9-C2 = O5-C3
 1.42 with sigma of 0.01
 O5-C3
 1.4 with sigma of 0.01
 O005-C001 \\sim O00I-C00A
 with sigma of 0.02
 O005-C00V \\sim O00I-C004
 with sigma of 0.02
 N00O-C006 \\sim N00N-C00L
 with sigma of 0.02
 C00L-C00E \\sim N00O-C00R
 with sigma of 0.02
 C00W-C008 \\sim C00W-C003 \\sim C008-C003_$1
 with sigma of 0.02
 C008-C004 \\sim C00V-C003
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C00K) = Uanis(C007) = Uanis(C00G) = Uanis(C010) = Uanis(C00S) =
Uanis(C009)
Uanis(C006) = Uanis(C00M) = Uanis(C002) = Uanis(C00F) = Uanis(C00U) =
Uanis(C00P)
Uanis(C00Q) = Uanis(C00C) = Uanis(C00D) = Uanis(C00H) = Uanis(C00A) =
Uanis(C00Z)
Uanis(C00X) = Uanis(C00Y) = Uanis(C00E) = Uanis(C00T) = Uanis(C00B) =
Uanis(C001)
Uanis(C00L) = Uanis(C00R)
Uanis(N00O) = Uanis(N00N)
Uanis(C003) = Uanis(C00W) = Uanis(C008)
Uiso(C1) = Uiso(C3) = Uiso(O5)
Uiso(C4) = Uiso(C2) = Uiso(O9)
Uanis(O00I) = Uanis(O005)
Uanis(C004) = Uanis(C00V)
4. Others
 Fixed Sof: C3(0.5) H3A(0.5) H3B(0.5) O5(0.5) H5(0.5) C1(0.5) H1A(0.5)
 H1B(0.5) H1C(0.5) C2(0.5) H2A(0.5) H2B(0.5) O9(0.5) H9(0.5) C4(0.5) H4A(0.5)
 H4B(0.5) H4C(0.5)
 Fixed Uiso: C3(0.13752) O5(0.13752) C1(0.13752) C2(0.21548) O9(0.21548)
 C4(0.21548)
 Fixed X: C4(0.477859)
 Fixed Y: C4(0.10483)
 Fixed Z: C4(0.709709)
5.a Secondary CH2 refined with riding coordinates:
 C004(H00A,H00B), C00V(H00C,H00E), C3(H3A,H3B), C2(H2A,H2B)
5.b Aromatic/amide H refined with riding coordinates:
 C00L(H00L), C00P(H00P), C00M(H00M), C002(H002), C00U(H00U), C00Q(H00Q),
 C00Z(H00Z), C00H(H00H), C00D(H00D), C00R(H00R), C00S(H00S), C010(H010),
 C007(H007), C00K(H00K), C00W(H00W), C00X(H00X), C00Y(H00Y), C00T(H00T),
 C00B(H00F)
5.c Fitted hexagon refined as free rotating group:
 C00P(C006,C00M,C002,C00F,C00U), C00Q(C00Z,C00A,C00H,C00D,C00C), C00S(C010,
 C00G,C007,C00K,C009), C00X(C00Y,C00E,C00T,C00B,C001)
5.d Tetrahedral OH refined with riding coordinates:
 O5(H5), O9(H9)
5.e Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C4(H4A,H4B,H4C)
;
_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
 C003 C 0.4616(10) 1.1178(14) 0.5337(6) 0.109(3) Uani 1 1 d D . . . .
 C004 C 0.6724(9) 0.8073(14) 0.5305(7) 0.105(4) Uani 1 1 d D . . . .
 H00A H 0.695661 0.750880 0.501427 0.126 Uiso 1 1 calc R U . . .
 H00B H 0.725254 0.870129 0.544442 0.126 Uiso 1 1 calc R U . . .
 O005 O 0.4187(10) 1.3847(13) 0.5499(6) 0.124(4) Uani 1 1 d D . . . .
 C008 C 0.5854(10) 0.9064(14) 0.5161(5) 0.109(3) Uani 1 1 d D . . . .
 O00I O 0.6351(10) 0.6999(13) 0.5691(7) 0.124(4) Uani 1 1 d D . . . .
 C00J C 1.000000 -0.4969(17) 0.750000 0.118(8) Uani 1 2 d DS T P . .
 C00L C 0.2550(11) 1.8850(14) 0.6543(7) 0.128(4) Uani 1 1 d D . . . .
 H00L H 0.247504 1.873570 0.688977 0.154 Uiso 1 1 calc R U . . .
 N00N N 0.2239(10) 2.0359(13) 0.6330(7) 0.117(4) Uani 1 1 d D . . . .
 N00O N 0.7918(9) 0.0152(13) 0.6488(7) 0.117(4) Uani 1 1 d D . . . .
 C00P C 0.9515(6) -0.1379(8) 0.6656(4) 0.115(3) Uani 1 1 d G . . . .
 H00P H 0.989259 -0.062916 0.650133 0.138 Uiso 1 1 calc R U . . .
 C006 C 0.8503(6) -0.1263(8) 0.6637(4) 0.115(3) Uani 1 1 d DG . . . .
 C00M C 0.7939(5) -0.2384(9) 0.6869(5) 0.115(3) Uani 1 1 d G . . . .
 H00M H 0.726229 -0.230674 0.685649 0.138 Uiso 1 1 calc R U . . .
 C002 C 0.8386(6) -0.3620(9) 0.7120(4) 0.115(3) Uani 1 1 d G . . . .
 H002 H 0.800845 -0.436917 0.727475 0.138 Uiso 1 1 calc R U . . .
 C00F C 0.9398(6) -0.3735(8) 0.7139(4) 0.115(3) Uani 1 1 d DG . . . .
 C00U C 0.9962(5) -0.2614(9) 0.6907(5) 0.115(3) Uani 1 1 d G . . . .
 H00U H 1.063877 -0.269164 0.691960 0.138 Uiso 1 1 calc R U . . .
 C00Q C 0.8262(6) 0.3829(10) 0.5732(5) 0.130(3) Uani 1 1 d G . . . .
 H00Q H 0.886205 0.357879 0.559656 0.156 Uiso 1 1 calc R U . . .
 C00Z C 0.7811(7) 0.5221(9) 0.5604(5) 0.130(3) Uani 1 1 d G . . . .
 H00Z H 0.810847 0.590251 0.538296 0.156 Uiso 1 1 calc R U . . .
 C00A C 0.6914(7) 0.5595(8) 0.5806(5) 0.130(3) Uani 1 1 d DG . . . .
 C00H C 0.6469(6) 0.4576(10) 0.6136(5) 0.130(3) Uani 1 1 d G . . . .
 H00H H 0.586933 0.482600 0.627159 0.156 Uiso 1 1 calc R U . . .
 C00D C 0.6921(7) 0.3184(9) 0.6264(4) 0.130(3) Uani 1 1 d G . . . .
 H00D H 0.662291 0.250229 0.648520 0.156 Uiso 1 1 calc R U . . .
 C00C C 0.7817(7) 0.2810(8) 0.6062(5) 0.130(3) Uani 1 1 d G . . . .
 C00R C 0.8357(13) 0.1326(17) 0.6231(7) 0.128(4) Uani 1 1 d D . . . .
 H00R H 0.901202 0.122373 0.615464 0.154 Uiso 1 1 calc R U . . .
 C00S C 0.9316(7) -0.6239(9) 0.8352(4) 0.109(2) Uani 1 1 d G . . . .
 H00S H 0.968631 -0.553906 0.854277 0.131 Uiso 1 1 calc R U . . .
 C010 C 0.8777(8) -0.7374(10) 0.8592(3) 0.109(2) Uani 1 1 d G . . . .
 H010 H 0.878645 -0.743252 0.894419 0.131 Uiso 1 1 calc R U . . .
 C00G C 0.8223(7) -0.8421(9) 0.8307(4) 0.109(2) Uani 1 1 d G . . . .
 C007 C 0.8209(7) -0.8333(9) 0.7782(4) 0.109(2) Uani 1 1 d G . . . .
 H007 H 0.783866 -0.903363 0.759082 0.131 Uiso 1 1 calc R U . . .
 C00K C 0.8748(7) -0.7199(10) 0.7541(3) 0.109(2) Uani 1 1 d G . . . .
 H00K H 0.873851 -0.714019 0.718939 0.131 Uiso 1 1 calc R U . . .
 C009 C 0.9302(7) -0.6152(9) 0.7826(4) 0.109(2) Uani 1 1 d DG . . . .
 C00V C 0.4248(10) 1.2278(13) 0.5725(6) 0.105(4) Uani 1 1 d D . . . .
 H00C H 0.360862 1.195364 0.583389 0.126 Uiso 1 1 calc R U . . .
 H00E H 0.468707 1.228947 0.601903 0.126 Uiso 1 1 calc R U . . .
 C00W C 0.5443(10) 1.0239(13) 0.5492(7) 0.109(3) Uani 1 1 d D . . . .
 H00W H 0.572185 1.038687 0.581320 0.131 Uiso 1 1 calc R U . . .
 C00X C 0.3676(7) 1.6501(10) 0.5555(4) 0.123(3) Uani 1 1 d G . . . .
 H00X H 0.388905 1.661673 0.522579 0.148 Uiso 1 1 calc R U . . .
 C00Y C 0.3259(7) 1.7748(7) 0.5803(4) 0.123(3) Uani 1 1 d G . . . .
 H00Y H 0.319374 1.869769 0.563966 0.148 Uiso 1 1 calc R U . . .
 C00E C 0.2941(7) 1.7576(7) 0.6296(4) 0.123(3) Uani 1 1 d DG . . . .
 C00T C 0.3039(7) 1.6157(9) 0.6540(4) 0.123(3) Uani 1 1 d G . . . .
 H00T H 0.282644 1.604175 0.686988 0.148 Uiso 1 1 calc R U . . .
 C00B C 0.3456(8) 1.4910(7) 0.6292(4) 0.123(3) Uani 1 1 d G . . . .
 H00F H 0.352175 1.396078 0.645601 0.148 Uiso 1 1 calc R U . . .
 C001 C 0.3774(7) 1.5082(8) 0.5800(4) 0.123(3) Uani 1 1 d DG . . . .
 C3 C 0.957(2) 0.214(3) 0.4788(16) 0.138 Uiso 0.5 1 d D U P . .
 H3A H 1.013104 0.175695 0.460799 0.165 Uiso 0.5 1 calc R U P . .
 H3B H 0.979655 0.226191 0.513677 0.165 Uiso 0.5 1 calc R U P . .
 O5 O 0.894(2) 0.085(3) 0.4804(15) 0.138 Uiso 0.5 1 d D U P . .
 H5 H 0.907232 0.032493 0.505577 0.206 Uiso 0.5 1 calc R U P . .
 C1 C 0.946(3) 0.369(3) 0.4610(15) 0.138 Uiso 0.5 1 d D U P . .
 H1A H 0.943497 0.437917 0.489404 0.206 Uiso 0.5 1 calc R U P . .
 H1B H 0.885915 0.376768 0.441440 0.206 Uiso 0.5 1 calc R U P . .
 H1C H 0.999582 0.395377 0.440284 0.206 Uiso 0.5 1 calc R U P . .
 C2 C 0.523(3) -0.052(3) 0.7055(5) 0.215 Uiso 0.5 1 d D U P . .
 H2A H 0.477002 -0.126120 0.718780 0.259 Uiso 0.5 1 calc R U P . .
 H2B H 0.528974 -0.074323 0.669743 0.259 Uiso 0.5 1 calc R U P . .
 O9 O 0.6155(16) -0.082(7) 0.7294(18) 0.215 Uiso 0.5 1 d D U P . .
 H9 H 0.624672 -0.175541 0.730979 0.323 Uiso 0.5 1 calc R U P . .
 C4 C 0.477859 0.104830 0.709709 0.215 Uiso 0.5 1 d D U P . .
 H4A H 0.467552 0.147662 0.676462 0.323 Uiso 0.5 1 calc R U P . .
 H4B H 0.520578 0.171305 0.729160 0.323 Uiso 0.5 1 calc DR U P . .
 H4C H 0.416460 0.096306 0.726201 0.323 Uiso 0.5 1 calc R U P . .


_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
 C003 C008 1.464(13) 3_676 ?
 C003 C00V 1.495(16) . ?
 C003 C00W 1.444(13) . ?
 C004 H00A 0.9700 . ?
 C004 H00B 0.9700 . ?
 C004 C008 1.511(15) . ?
 C004 O00I 1.479(17) . ?
 O005 C00V 1.482(16) . ?
 O005 C001 1.453(13) . ?
 C008 C00W 1.462(14) . ?
 O00I C00A 1.465(12) . ?
 C00J C00F 1.640(13) 2_756 ?
 C00J C00F 1.640(10) . ?
 C00J C009 1.656(10) . ?
 C00J C009 1.656(13) 2_756 ?
 C00L H00L 0.9300 . ?
 C00L N00N 1.478(15) . ?
 C00L C00E 1.393(16) . ?
 N00N C00G 1.57(13) 2_686 ?
 N00O C006 1.509(12) . ?
 N00O C00R 1.367(17) . ?
 C00P H00P 0.9300 . ?
 C00P C006 1.3900 . ?
 C00P C00U 1.3900 . ?
 C006 C00M 1.3900 . ?
 C00M H00M 0.9300 . ?
 C00M C002 1.3900 . ?
 C002 H002 0.9300 . ?
 C002 C00F 1.3900 . ?
 C00F C00U 1.3900 . ?
 C00U H00U 0.9300 . ?
 C00Q H00Q 0.9300 . ?
 C00Q C00Z 1.3900 . ?
 C00Q C00C 1.3900 . ?
 C00Z H00Z 0.9300 . ?
 C00Z C00A 1.3900 . ?
 C00A C00H 1.3900 . ?
 C00H H00H 0.9300 . ?
 C00H C00D 1.3900 . ?
 C00D H00D 0.9300 . ?
 C00D C00C 1.3900 . ?
 C00C C00R 1.540(17) . ?
 C00R H00R 0.9300 . ?
 C00S H00S 0.9300 . ?
 C00S C010 1.3900 . ?
 C00S C009 1.3900 . ?
 C010 H010 0.9300 . ?
 C010 C00G 1.3900 . ?
 C00G C007 1.3900 . ?
 C007 H007 0.9300 . ?
 C007 C00K 1.3900 . ?
 C00K H00K 0.9300 . ?
 C00K C009 1.3900 . ?
 C00V H00C 0.9700 . ?
 C00V H00E 0.9700 . ?
 C00W H00W 0.9300 . ?
 C00X H00X 0.9300 . ?
 C00X C00Y 1.3900 . ?
 C00X C001 1.3900 . ?
 C00Y H00Y 0.9300 . ?
 C00Y C00E 1.3900 . ?
 C00E C00T 1.3900 . ?
 C00T H00T 0.9300 . ?
 C00T C00B 1.3900 . ?
 C00B H00F 0.9300 . ?
 C00B C001 1.3900 . ?
 C3 H3A 0.9700 . ?
 C3 H3B 0.9700 . ?
 C3 O5 1.413(7) . ?
 C3 C1 1.424(9) . ?
 O5 H5 0.8200 . ?
 C1 H1A 0.9600 . ?
 C1 H1B 0.9600 . ?
 C1 H1C 0.9600 . ?
 C2 H2A 0.9700 . ?
 C2 H2B 0.9700 . ?
 C2 O9 1.428(6) . ?
 C2 C4 1.493(19) . ?
 O9 H9 0.8200 . ?
 C4 H4A 0.9600 . ?
 C4 H4B 0.9600 . ?
 C4 H4C 0.9600 . ?

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
 C008 C003 C00V 123.9(11) 3_676 . ?
 C00W C003 C008 120.0(11) . 3_676 ?
 C00W C003 C00V 115.9(12) . . ?
 H00A C004 H00B 108.9 . . ?
 C008 C004 H00A 110.9 . . ?
 C008 C004 H00B 110.9 . . ?
 O00I C004 H00A 110.9 . . ?
 O00I C004 H00B 110.9 . . ?
 O00I C004 C008 104.2(11) . . ?
 C001 O005 C00V 117.9(13) . . ?
 C003 C008 C004 118.3(11) 3_676 . ?
 C00W C008 C003 118.0(10) . 3_676 ?
 C00W C008 C004 123.7(12) . . ?
 C00A O00I C004 118.2(11) . . ?
 C00F C00J C00F 99.0(13) . 2_756 ?
 C00F C00J C009 114.5(5) . . ?
 C00F C00J C009 114.5(11) 2_756 2_756 ?
 C00F C00J C009 112.8(8) . 2_756 ?
 C00F C00J C009 112.8(10) 2_756 . ?
 C009 C00J C009 103.8(13) . 2_756 ?
 N00N C00L H00L 115.5 . . ?
 C00E C00L H00L 115.5 . . ?
 C00E C00L N00N 129.0(16) . . ?
 C00L N00N C00G 118(5) . 2_686 ?
 C00R N00O C006 119.5(12) . . ?
 C006 C00P H00P 120.0 . . ?
 C006 C00P C00U 120.0 . . ?
 C00U C00P H00P 120.0 . . ?
 C00P C006 N00O 126.2(7) . . ?
 C00P C006 C00M 120.0 . . ?
 C00M C006 N00O 112.4(8) . . ?
 C006 C00M H00M 120.0 . . ?
 C006 C00M C002 120.0 . . ?
 C002 C00M H00M 120.0 . . ?
 C00M C002 H002 120.0 . . ?
 C00F C002 C00M 120.0 . . ?
 C00F C002 H002 120.0 . . ?
 C002 C00F C00J 123.7(5) . . ?
 C002 C00F C00U 120.0 . . ?
 C00U C00F C00J 115.5(5) . . ?
 C00P C00U H00U 120.0 . . ?
 C00F C00U C00P 120.0 . . ?
 C00F C00U H00U 120.0 . . ?
 C00Z C00Q H00Q 120.0 . . ?
 C00Z C00Q C00C 120.0 . . ?
 C00C C00Q H00Q 120.0 . . ?
 C00Q C00Z H00Z 120.0 . . ?
 C00Q C00Z C00A 120.0 . . ?
 C00A C00Z H00Z 120.0 . . ?
 C00Z C00A O00I 125.4(9) . . ?
 C00H C00A O00I 114.6(9) . . ?
 C00H C00A C00Z 120.0 . . ?
 C00A C00H H00H 120.0 . . ?
 C00A C00H C00D 120.0 . . ?
 C00D C00H H00H 120.0 . . ?
 C00H C00D H00D 120.0 . . ?
 C00C C00D C00H 120.0 . . ?
 C00C C00D H00D 120.0 . . ?
 C00Q C00C C00R 119.5(9) . . ?
 C00D C00C C00Q 120.0 . . ?
 C00D C00C C00R 120.3(9) . . ?
 N00O C00R C00C 123.1(14) . . ?
 N00O C00R H00R 118.4 . . ?
 C00C C00R H00R 118.4 . . ?
 C010 C00S H00S 120.0 . . ?
 C010 C00S C009 120.0 . . ?
 C009 C00S H00S 120.0 . . ?
 C00S C010 H010 120.0 . . ?
 C00S C010 C00G 120.0 . . ?
 C00G C010 H010 120.0 . . ?
 C010 C00G N00N 109.2(8) . 2_626 ?
 C007 C00G N00N 130.6(8) . 2_626 ?
 C007 C00G C010 120.0 . . ?
 C00G C007 H007 120.0 . . ?
 C00G C007 C00K 120.0 . . ?
 C00K C007 H007 120.0 . . ?
 C007 C00K H00K 120.0 . . ?
 C007 C00K C009 120.0 . . ?
 C009 C00K H00K 120.0 . . ?
 C00S C009 C00J 124.0(6) . . ?
 C00K C009 C00J 115.7(6) . . ?
 C00K C009 C00S 120.0 . . ?
 C003 C00V H00C 110.0 . . ?
 C003 C00V H00E 110.0 . . ?
 O005 C00V C003 108.7(12) . . ?
 O005 C00V H00C 110.0 . . ?
 O005 C00V H00E 110.0 . . ?
 H00C C00V H00E 108.3 . . ?
 C003 C00W C008 122.0(13) . . ?
 C003 C00W H00W 119.0 . . ?
 C008 C00W H00W 119.0 . . ?
 C00Y C00X H00X 120.0 . . ?
 C00Y C00X C001 120.0 . . ?
 C001 C00X H00X 120.0 . . ?
 C00X C00Y H00Y 120.0 . . ?
 C00E C00Y C00X 120.0 . . ?
 C00E C00Y H00Y 120.0 . . ?
 C00Y C00E C00L 119.1(9) . . ?
 C00Y C00E C00T 120.0 . . ?
 C00T C00E C00L 120.8(10) . . ?
 C00E C00T H00T 120.0 . . ?
 C00B C00T C00E 120.0 . . ?
 C00B C00T H00T 120.0 . . ?
 C00T C00B H00F 120.0 . . ?
 C001 C00B C00T 120.0 . . ?
 C001 C00B H00F 120.0 . . ?
 C00X C001 O005 115.3(9) . . ?
 C00B C001 O005 124.7(9) . . ?
 C00B C001 C00X 120.0 . . ?
 H3A C3 H3B 105.4 . . ?
 O5 C3 H3A 103.9 . . ?
 O5 C3 H3B 103.9 . . ?
 O5 C3 C1 133(3) . . ?
 C1 C3 H3A 103.9 . . ?
 C1 C3 H3B 103.9 . . ?
 C3 O5 H5 109.5 . . ?
 C3 C1 H1A 109.5 . . ?
 C3 C1 H1B 109.5 . . ?
 C3 C1 H1C 109.5 . . ?
 H1A C1 H1B 109.5 . . ?
 H1A C1 H1C 109.5 . . ?
 H1B C1 H1C 109.5 . . ?
 H2A C2 H2B 106.9 . . ?
 O9 C2 H2A 107.4 . . ?
 O9 C2 H2B 107.4 . . ?
 O9 C2 C4 120(3) . . ?
 C4 C2 H2A 107.4 . . ?
 C4 C2 H2B 107.4 . . ?
 C2 O9 H9 109.5 . . ?
 C2 C4 H4A 109.5 . . ?
 C2 C4 H4B 109.5 . . ?
 C2 C4 H4C 109.5 . . ?
 H4A C4 H4B 109.5 . . ?
 H4A C4 H4C 109.5 . . ?
 H4B C4 H4C 109.5 . . ?

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
 C003 C008 C00W C003 -2(2) 3_676 . . . ?
 C004 C008 C00W C003 179.2(13) . . . . ?
 C004 O00I C00A C00Z 4.1(18) . . . . ?
 C004 O00I C00A C00H -174.1(10) . . . . ?
 C008 C003 C00V O005 -56.8(18) 3_676 . . . ?
 C008 C003 C00W C008 2(2) 3_676 . . . ?
 C008 C004 O00I C00A 162.4(12) . . . . ?
 O00I C004 C008 C003 -107.8(16) . . . 3_676 ?
 O00I C004 C008 C00W 71.3(16) . . . . ?
 O00I C00A C00H C00D 178.4(11) . . . . ?
 C00J C00F C00U C00P -170.3(9) . . . . ?
 C00L C00E C00T C00B -178.2(11) . . . . ?
 N00N C00L C00E C00Y 12.8(19) . . . . ?
 N00N C00L C00E C00T -169.0(12) . . . . ?
 N00N C00G C007 C00K -174.5(11) 2_626 . . . ?
 N00O C006 C00M C002 -167.3(11) . . . . ?
 C00P C006 C00M C002 0.0 . . . . ?
 C006 N00O C00R C00C 179.8(13) . . . . ?
 C006 C00P C00U C00F 0.0 . . . . ?
 C006 C00M C002 C00F 0.0 . . . . ?
 C00M C002 C00F C00J 169.4(10) . . . . ?
 C00M C002 C00F C00U 0.0 . . . . ?
 C002 C00F C00U C00P 0.0 . . . . ?
 C00F C00J C00F C002 -117.2(14) 2_756 . . . ?
 C00F C00J C00F C00U 52.6(10) 2_756 . . . ?
 C00F C00J C009 C00S -120.2(7) . . . . ?
 C00F C00J C009 C00S -8.1(12) 2_756 . . . ?
 C00F C00J C009 C00K 66.0(10) . . . . ?
 C00F C00J C009 C00K 178.2(8) 2_756 . . . ?
 C00U C00P C006 N00O 165.4(13) . . . . ?
 C00U C00P C006 C00M 0.0 . . . . ?
 C00Q C00Z C00A O00I -178.2(12) . . . . ?
 C00Q C00Z C00A C00H 0.0 . . . . ?
 C00Q C00C C00R N00O -169.4(13) . . . . ?
 C00Z C00Q C00C C00D 0.0 . . . . ?
 C00Z C00Q C00C C00R -175.7(12) . . . . ?
 C00Z C00A C00H C00D 0.0 . . . . ?
 C00A C00H C00D C00C 0.0 . . . . ?
 C00H C00D C00C C00Q 0.0 . . . . ?
 C00H C00D C00C C00R 175.6(12) . . . . ?
 C00D C00C C00R N00O 15(2) . . . . ?
 C00C C00Q C00Z C00A 0.0 . . . . ?
 C00R N00O C006 C00P 17(2) . . . . ?
 C00R N00O C006 C00M -176.5(12) . . . . ?
 C00S C010 C00G N00N 175.6(9) . . . 2_626 ?
 C00S C010 C00G C007 0.0 . . . . ?
 C010 C00S C009 C00J -173.5(9) . . . . ?
 C010 C00S C009 C00K 0.0 . . . . ?
 C010 C00G C007 C00K 0.0 . . . . ?
 C00G C007 C00K C009 0.0 . . . . ?
 C007 C00K C009 C00J 174.0(8) . . . . ?
 C007 C00K C009 C00S 0.0 . . . . ?
 C009 C00J C00F C002 121.4(11) 2_756 . . . ?
 C009 C00J C00F C002 3.0(11) . . . . ?
 C009 C00J C00F C00U -68.8(12) 2_756 . . . ?
 C009 C00J C00F C00U 172.8(7) . . . . ?
 C009 C00J C009 C00S 116.4(12) 2_756 . . . ?
 C009 C00J C009 C00K -57.4(9) 2_756 . . . ?
 C009 C00S C010 C00G 0.0 . . . . ?
 C00V C003 C00W C008 177.2(13) . . . . ?
 C00V O005 C001 C00X -175.8(10) . . . . ?
 C00V O005 C001 C00B 1.9(17) . . . . ?
 C00W C003 C00V O005 127.9(14) . . . . ?
 C00X C00Y C00E C00L 178.2(11) . . . . ?
 C00X C00Y C00E C00T 0.0 . . . . ?
 C00Y C00X C001 O005 177.9(10) . . . . ?
 C00Y C00X C001 C00B 0.0 . . . . ?
 C00Y C00E C00T C00B 0.0 . . . . ?
 C00E C00L N00N C00G 177(5) . . . 2_686 ?
 C00E C00T C00B C001 0.0 . . . . ?
 C00T C00B C001 O005 -177.7(11) . . . . ?
 C00T C00B C001 C00X 0.0 . . . . ?
 C001 O005 C00V C003 175.4(11) . . . . ?
 C001 C00X C00Y C00E 0.0 . . . . ?

_olex2_submission_special_instructions  'No special instructions were received'
