# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

data_210629l_0m
_audit_creation_date               2021-07-01
_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. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C112 H80 N24 O8, 2(C H Cl3)'
_chemical_formula_sum              'C114 H82 Cl6 N24 O8'
_chemical_formula_weight           2128.73
_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' 0.0137 0.0067 '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'
 'Cl' 'Cl' 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0389 0.0241 '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             15
_space_group_name_H-M_alt          'C 1 2/c 1'
_space_group_name_Hall             '-C 2yc'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y, -z+1/2'
 'x+1/2, y+1/2, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y, z-1/2'
 '-x+1/2, -y+1/2, -z'
 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                     19.0236(9)
_cell_length_b                     32.8188(16)
_cell_length_c                     18.0034(9)
_cell_angle_alpha                  90
_cell_angle_beta                   94.183(2)
_cell_angle_gamma                  90
_cell_volume                       11210.2(9)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      9804
_cell_measurement_temperature      100(2)
_cell_measurement_theta_max        57.008
_cell_measurement_theta_min        2.342
_shelx_estimated_absorpt_T_max     0.883
_shelx_estimated_absorpt_T_min     0.862
_exptl_absorpt_coefficient_mu      1.274
_exptl_absorpt_correction_T_max    0.7512
_exptl_absorpt_correction_T_min    0.6312
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     'SADABS-2016/2 (Bruker,2016/2)'
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              colourless
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      1.261
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               4400
_exptl_crystal_size_max            0.12
_exptl_crystal_size_mid            0.1
_exptl_crystal_size_min            0.1
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0712
_diffrn_reflns_av_unetI/netI       0.0390
_diffrn_reflns_Laue_measured_fraction_full  0.998
_diffrn_reflns_Laue_measured_fraction_max  0.997
_diffrn_reflns_limit_h_max         23
_diffrn_reflns_limit_h_min         -23
_diffrn_reflns_limit_k_max         41
_diffrn_reflns_limit_k_min         -35
_diffrn_reflns_limit_l_max         22
_diffrn_reflns_limit_l_min         -22
_diffrn_reflns_number              84686
_diffrn_reflns_point_group_measured_fraction_full  0.998
_diffrn_reflns_point_group_measured_fraction_max  0.997
_diffrn_reflns_theta_full          53.594
_diffrn_reflns_theta_max           57.112
_diffrn_reflns_theta_min           2.340
_diffrn_ambient_temperature        100(2)
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.998
_diffrn_measured_fraction_theta_max  0.997
_diffrn_measurement_device_type    'Bruker APEX-II CCD'
_diffrn_measurement_method         'φ and ω scans'
_diffrn_radiation_type             GaK\a
_diffrn_radiation_wavelength       1.34138
_diffrn_source                     ?
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  9224
_reflns_number_total               11496
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution      'XM  (Sheldrick, 2008)'
_refine_diff_density_max           0.770
_refine_diff_density_min           -1.206
_refine_diff_density_rms           0.086
_refine_ls_extinction_coef         0.00010(7)
_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     1.071
_refine_ls_hydrogen_treatment      mixed
_refine_ls_matrix_type             full
_refine_ls_number_parameters       712
_refine_ls_number_reflns           11496
_refine_ls_number_restraints       36
_refine_ls_R_factor_all            0.0935
_refine_ls_R_factor_gt             0.0818
_refine_ls_restrained_S_all        1.103
_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)+(0.1741P)²+16.5710P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.2550
_refine_ls_wR_factor_ref           0.2705
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C53) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C56)
\\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(N11) \\sim Ueq: with sigma of 0.005 and
sigma for terminal atoms of 0.01
3.a Ternary CH refined with riding coordinates:
 C58(H58)
3.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C46(H46A,H46B), C52(H52A,H52B)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12),
 C17(H17), C18(H18), C20(H20), C21(H21), C24(H24), C25(H25), C27(H27), C28(H28),
  C33(H33), C34(H34), C36(H36), C37(H37), C40(H40), C41(H41), C43(H43),
 C44(H44), C48(H48), C49(H49), C50(H50), C51(H51), C54(H54), C55(H55), C56(H56),
  C57(H57)
3.d Fitted hexagon refined as free rotating group:
 C53(C54,C55,C56,C57,N11)
;
_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
 C1 C 0.28830(16) 0.07037(9) 0.47662(17) 0.0414(6) Uani 1 1 d . . . . .
 C2 C 0.3438(2) 0.07483(12) 0.4324(2) 0.0593(9) Uani 1 1 d . . . . .
 H2 H 0.356158 0.101029 0.415126 0.037(8) Uiso 1 1 calc R . . . .
 C3 C 0.3819(2) 0.04031(15) 0.4132(3) 0.0723(11) Uani 1 1 d . . . . .
 H3 H 0.420030 0.042444 0.382169 0.077(14) Uiso 1 1 calc R . . . .
 C4 C 0.3623(2) 0.00327(13) 0.4408(3) 0.0673(11) Uani 1 1 d . . . . .
 H4 H 0.387513 -0.020759 0.430164 0.084(15) Uiso 1 1 calc R . . . .
 C5 C 0.3058(2) 0.00148(11) 0.4837(2) 0.0604(9) Uani 1 1 d . . . . .
 H5 H 0.293071 -0.024317 0.502512 0.12(2) Uiso 1 1 calc R . . . .
 C6 C 0.24364(15) 0.10624(8) 0.49568(16) 0.0363(6) Uani 1 1 d . . . . .
 H6A H 0.252980 0.129068 0.461827 0.040(8) Uiso 1 1 calc R . . . .
 H6B H 0.193351 0.098694 0.486672 0.042(9) Uiso 1 1 calc R . . . .
 C7 C 0.22728(16) 0.09468(8) 0.62992(15) 0.0370(6) Uani 1 1 d . . . . .
 H7A H 0.255173 0.099028 0.677861 0.033(8) Uiso 1 1 calc R . . . .
 H7B H 0.232469 0.065729 0.615865 0.050(10) Uiso 1 1 calc R . . . .
 C8 C 0.15141(16) 0.10299(8) 0.64056(14) 0.0367(6) Uani 1 1 d . . . . .
 C9 C 0.11954(17) 0.14069(9) 0.62668(15) 0.0393(6) Uani 1 1 d . . . . .
 H9 H 0.146121 0.162849 0.609519 0.054(10) Uiso 1 1 calc R . . . .
 C10 C 0.0499(2) 0.14560(10) 0.63789(17) 0.0490(8) Uani 1 1 d . . . . .
 H10 H 0.027963 0.171396 0.630175 0.070(13) Uiso 1 1 calc R . . . .
 C11 C 0.0115(2) 0.11246(13) 0.6607(2) 0.0602(9) Uani 1 1 d . . . . .
 H11 H -0.037394 0.114623 0.667462 0.067(12) Uiso 1 1 calc R . . . .
 C12 C 0.0472(2) 0.07653(12) 0.6731(2) 0.0586(9) Uani 1 1 d . . . . .
 H12 H 0.021171 0.053842 0.689116 0.057(11) Uiso 1 1 calc R . . . .
 C13 C 0.28209(15) 0.15741(8) 0.59136(15) 0.0339(6) Uani 1 1 d . . . . .
 C14 C 0.30888(16) 0.20464(8) 0.67840(16) 0.0392(6) Uani 1 1 d . . . . .
 C15 C 0.32991(15) 0.21686(8) 0.56191(16) 0.0366(6) Uani 1 1 d . . . . .
 C16 C 0.33369(17) 0.25258(8) 0.77834(15) 0.0396(6) Uani 1 1 d . . . . .
 C17 C 0.40098(17) 0.26510(10) 0.7694(2) 0.0493(8) Uani 1 1 d . . . . .
 H17 H 0.431369 0.249325 0.741242 0.091(16) Uiso 1 1 calc R . . . .
 C18 C 0.42395(16) 0.30133(9) 0.80238(18) 0.0443(7) Uani 1 1 d . . . . .
 H18 H 0.471010 0.309976 0.797279 0.057(11) Uiso 1 1 calc R . . . .
 C19 C 0.38015(13) 0.32541(8) 0.84272(14) 0.0297(5) Uani 1 1 d . . . . .
 C20 C 0.31329(15) 0.31083(9) 0.85204(16) 0.0381(6) Uani 1 1 d . . . . .
 H20 H 0.282560 0.326140 0.880607 0.077(13) Uiso 1 1 calc R . . . .
 C21 C 0.29024(17) 0.27430(10) 0.82049(16) 0.0449(7) Uani 1 1 d . . . . .
 H21 H 0.244404 0.264409 0.828175 0.044(9) Uiso 1 1 calc R . . . .
 C22 C 0.40384(13) 0.36661(7) 0.86911(13) 0.0285(5) Uani 1 1 d . . . . .
 C23 C 0.35679(13) 0.40090(7) 0.84359(14) 0.0283(5) Uani 1 1 d . . . . .
 C24 C 0.32977(14) 0.40187(8) 0.76915(14) 0.0320(5) Uani 1 1 d . . . . .
 H24 H 0.336524 0.379049 0.737991 0.035(8) Uiso 1 1 calc R . . . .
 C25 C 0.29356(14) 0.43532(9) 0.74029(15) 0.0353(6) Uani 1 1 d . . . . .
 H25 H 0.275455 0.435675 0.689700 0.056(10) Uiso 1 1 calc R . . . .
 C26 C 0.28394(13) 0.46848(8) 0.78623(15) 0.0343(6) Uani 1 1 d . . . . .
 C27 C 0.30620(14) 0.46742(8) 0.86096(15) 0.0350(6) Uani 1 1 d . . . . .
 H27 H 0.296747 0.489682 0.892456 0.049(9) Uiso 1 1 calc R . . . .
 C28 C 0.34245(13) 0.43360(8) 0.88961(14) 0.0302(5) Uani 1 1 d . . . . .
 H28 H 0.357660 0.432681 0.941034 0.032(7) Uiso 1 1 calc R . . . .
 C29 C 0.26992(15) 0.52509(9) 0.70424(16) 0.0397(6) Uani 1 1 d . . . . .
 C30 C 0.25661(18) 0.58092(10) 0.63517(17) 0.0474(8) Uani 1 1 d . . . . .
 C31 C 0.34083(15) 0.53637(8) 0.61476(15) 0.0364(6) Uani 1 1 d . . . . .
 C32 C 0.42733(13) 0.48845(7) 0.58147(14) 0.0299(5) Uani 1 1 d . . . . .
 C33 C 0.46030(15) 0.47592(8) 0.64855(15) 0.0356(6) Uani 1 1 d . . . . .
 H33 H 0.457984 0.492052 0.692113 0.050(10) Uiso 1 1 calc R . . . .
 C34 C 0.49681(14) 0.43932(8) 0.65095(14) 0.0324(5) Uani 1 1 d . . . . .
 H34 H 0.520566 0.430818 0.696576 0.045(9) Uiso 1 1 calc R . . . .
 C35 C 0.49956(12) 0.41483(7) 0.58857(13) 0.0262(5) Uani 1 1 d . . . . .
 C36 C 0.46570(13) 0.42840(7) 0.52197(14) 0.0295(5) Uani 1 1 d . . . . .
 H36 H 0.467126 0.412096 0.478495 0.051(10) Uiso 1 1 calc R . . . .
 C37 C 0.43008(13) 0.46508(7) 0.51787(14) 0.0303(5) Uani 1 1 d . . . . .
 H37 H 0.407740 0.474137 0.471907 0.066(12) Uiso 1 1 calc R . . . .
 C38 C 0.53187(13) 0.37344(7) 0.59495(13) 0.0275(5) Uani 1 1 d . . . . .
 C39 C 0.48470(13) 0.33966(7) 0.56796(14) 0.0295(5) Uani 1 1 d . . . . .
 C40 C 0.41370(14) 0.34022(7) 0.58326(15) 0.0320(5) Uani 1 1 d . . . . .
 H40 H 0.395564 0.363237 0.607524 0.031(7) Uiso 1 1 calc R . . . .
 C41 C 0.36906(15) 0.30777(8) 0.56369(17) 0.0370(6) Uani 1 1 d . . . . .
 H41 H 0.320772 0.308512 0.573873 0.031(7) Uiso 1 1 calc R . . . .
 C42 C 0.39658(16) 0.27455(8) 0.52920(16) 0.0380(6) Uani 1 1 d . . . . .
 C43 C 0.46592(17) 0.27356(9) 0.51040(17) 0.0410(6) Uani 1 1 d . . . . .
 H43 H 0.483095 0.250796 0.484618 0.053(10) Uiso 1 1 calc R . . . .
 C44 C 0.50979(15) 0.30603(8) 0.52955(15) 0.0356(6) Uani 1 1 d . . . . .
 H44 H 0.557322 0.305602 0.516622 0.034(8) Uiso 1 1 calc R . . . .
 N45 N 0.22303(18) 0.61623(9) 0.61738(16) 0.0574(8) Uani 1 1 d . . . . .
 C46 C 0.2462(2) 0.64284(11) 0.5584(2) 0.0656(11) Uani 1 1 d . . . . .
 H46A H 0.204137 0.655675 0.532481 0.084(14) Uiso 1 1 calc R . . . .
 H46B H 0.269044 0.625907 0.521588 0.083(15) Uiso 1 1 calc R . . . .
 C47 C 0.2959(2) 0.67543(12) 0.5851(2) 0.0622(10) Uani 1 1 d . . . . .
 C48 C 0.3393(2) 0.67300(13) 0.6502(2) 0.0664(11) Uani 1 1 d . . . . .
 H48 H 0.336068 0.650016 0.681825 0.091(16) Uiso 1 1 calc R . . . .
 C49 C 0.3856(2) 0.70263(14) 0.6690(3) 0.0728(12) Uani 1 1 d . . . . .
 H49 H 0.415976 0.700773 0.713219 0.057(11) Uiso 1 1 calc R . . . .
 C50 C 0.3881(3) 0.73686(17) 0.6212(3) 0.0857(15) Uani 1 1 d . . . . .
 H50 H 0.419859 0.758728 0.632168 0.13(3) Uiso 1 1 calc R . . . .
 C51 C 0.3420(3) 0.73709(16) 0.5574(3) 0.0831(15) Uani 1 1 d . . . . .
 H51 H 0.342791 0.759948 0.525093 0.083(15) Uiso 1 1 calc R . . . .
 C52 C 0.1676(2) 0.63185(13) 0.6608(2) 0.0712(13) Uani 1 1 d . . . . .
 H52A H 0.166480 0.615388 0.706813 0.14(3) Uiso 1 1 calc R . . . .
 H52B H 0.179493 0.660175 0.675891 0.075(13) Uiso 1 1 calc R . . . .
 C53 C 0.09815(16) 0.63157(11) 0.6227(2) 0.0720(11) Uani 1 1 d G U . . .
 C54 C 0.07983(18) 0.60347(11) 0.5669(2) 0.0901(15) Uani 1 1 d G U . . .
 H54 H 0.112953 0.583510 0.553862 0.108 Uiso 1 1 calc R U . . .
 C55 C 0.0130(2) 0.60458(14) 0.5300(2) 0.124(2) Uani 1 1 d G U . . .
 H55 H 0.000528 0.585372 0.491860 0.41(10) Uiso 1 1 calc R . . . .
 C56 C -0.03542(17) 0.63378(17) 0.5491(3) 0.130(2) Uani 1 1 d G U . . .
 H56 H -0.081059 0.634534 0.523900 0.156 Uiso 1 1 calc R U . . .
 C57 C -0.0171(2) 0.66188(15) 0.6049(3) 0.149(3) Uani 1 1 d G U . . .
 H57 H -0.050223 0.681835 0.617942 0.179 Uiso 1 1 calc R U . . .
 N11 N 0.0497(2) 0.66077(12) 0.6418(2) 0.155(2) Uani 1 1 d G U . . .
 N1 N 0.26800(15) 0.03353(8) 0.50050(17) 0.0491(6) Uani 1 1 d . . . . .
 N2 N 0.11533(15) 0.07096(8) 0.66448(15) 0.0465(6) Uani 1 1 d . . . . .
 N3 N 0.25614(13) 0.12031(6) 0.57299(13) 0.0352(5) Uani 1 1 d . . . . .
 N4 N 0.30518(12) 0.18166(7) 0.53692(13) 0.0353(5) Uani 1 1 d . . . . .
 N5 N 0.28317(14) 0.16806(7) 0.66393(14) 0.0397(5) Uani 1 1 d . . . . .
 N6 N 0.33388(14) 0.23123(7) 0.63124(14) 0.0408(6) Uani 1 1 d . . . . .
 N7 N 0.32381(12) 0.51129(7) 0.66886(12) 0.0355(5) Uani 1 1 d . . . . .
 N8 N 0.23321(14) 0.55880(8) 0.69074(14) 0.0447(6) Uani 1 1 d . . . . .
 N9 N 0.31170(15) 0.57161(8) 0.59489(14) 0.0437(6) Uani 1 1 d . . . . .
 N10 N 0.2973(2) 0.70734(12) 0.5393(2) 0.0724(10) Uani 1 1 d . . . . .
 O1 O 0.35469(12) 0.24038(6) 0.50802(12) 0.0439(5) Uani 1 1 d . . . . .
 O2 O 0.30767(14) 0.21490(6) 0.75067(12) 0.0491(6) Uani 1 1 d . . . . .
 O3 O 0.24682(11) 0.50317(7) 0.76119(11) 0.0413(5) Uani 1 1 d . . . . .
 O4 O 0.39399(11) 0.52634(6) 0.57280(11) 0.0368(4) Uani 1 1 d . . . . .
 C58 C 0.1404(2) 0.30522(13) 0.6401(2) 0.0687(11) Uani 1 1 d . . . . .
 H58 H 0.151202 0.305142 0.586545 0.068(12) Uiso 1 1 calc R . . . .
 Cl1 Cl 0.20375(7) 0.33612(4) 0.68906(6) 0.0769(3) Uani 1 1 d . . . . .
 Cl2 Cl 0.05633(9) 0.32467(6) 0.64478(13) 0.1264(7) Uani 1 1 d . . . . .
 Cl3 Cl 0.14749(9) 0.25487(4) 0.67265(7) 0.0937(5) Uani 1 1 d . . . . .


_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
 C1 C2 1.375(5) . ?
 C1 C6 1.506(4) . ?
 C1 N1 1.349(4) . ?
 C2 H2 0.9500 . ?
 C2 C3 1.402(6) . ?
 C3 H3 0.9500 . ?
 C3 C4 1.375(7) . ?
 C4 H4 0.9500 . ?
 C4 C5 1.369(6) . ?
 C5 H5 0.9500 . ?
 C5 N1 1.322(4) . ?
 C6 H6A 0.9900 . ?
 C6 H6B 0.9900 . ?
 C6 N3 1.469(4) . ?
 C7 H7A 0.9900 . ?
 C7 H7B 0.9900 . ?
 C7 C8 1.495(4) . ?
 C7 N3 1.463(3) . ?
 C8 C9 1.392(4) . ?
 C8 N2 1.343(4) . ?
 C9 H9 0.9500 . ?
 C9 C10 1.363(5) . ?
 C10 H10 0.9500 . ?
 C10 C11 1.389(5) . ?
 C11 H11 0.9500 . ?
 C11 C12 1.371(6) . ?
 C12 H12 0.9500 . ?
 C12 N2 1.330(5) . ?
 C13 N3 1.346(3) . ?
 C13 N4 1.360(4) . ?
 C13 N5 1.351(4) . ?
 C14 N5 1.315(3) . ?
 C14 N6 1.330(4) . ?
 C14 O2 1.346(4) . ?
 C15 N4 1.314(3) . ?
 C15 N6 1.331(4) . ?
 C15 O1 1.351(3) . ?
 C16 C17 1.365(4) . ?
 C16 C21 1.363(4) . ?
 C16 O2 1.409(3) . ?
 C17 H17 0.9500 . ?
 C17 C18 1.385(4) . ?
 C18 H18 0.9500 . ?
 C18 C19 1.391(4) . ?
 C19 C20 1.381(4) . ?
 C19 C22 1.492(3) . ?
 C20 H20 0.9500 . ?
 C20 C21 1.384(4) . ?
 C21 H21 0.9500 . ?
 C22 C23 1.490(4) . ?
 C22 C38 1.360(4) 2_656 ?
 C23 C24 1.400(4) . ?
 C23 C28 1.395(3) . ?
 C24 H24 0.9500 . ?
 C24 C25 1.377(4) . ?
 C25 H25 0.9500 . ?
 C25 C26 1.387(4) . ?
 C26 C27 1.381(4) . ?
 C26 O3 1.397(3) . ?
 C27 H27 0.9500 . ?
 C27 C28 1.386(4) . ?
 C28 H28 0.9500 . ?
 C29 N7 1.326(4) . ?
 C29 N8 1.321(4) . ?
 C29 O3 1.352(4) . ?
 C30 N45 1.350(4) . ?
 C30 N8 1.338(5) . ?
 C30 N9 1.352(4) . ?
 C31 N7 1.333(4) . ?
 C31 N9 1.320(4) . ?
 C31 O4 1.347(4) . ?
 C32 C33 1.382(4) . ?
 C32 C37 1.382(4) . ?
 C32 O4 1.399(3) . ?
 C33 H33 0.9500 . ?
 C33 C34 1.387(4) . ?
 C34 H34 0.9500 . ?
 C34 C35 1.385(4) . ?
 C35 C36 1.392(3) . ?
 C35 C38 1.492(3) . ?
 C36 H36 0.9500 . ?
 C36 C37 1.381(4) . ?
 C37 H37 0.9500 . ?
 C38 C39 1.486(3) . ?
 C39 C40 1.398(4) . ?
 C39 C44 1.405(4) . ?
 C40 H40 0.9500 . ?
 C40 C41 1.392(4) . ?
 C41 H41 0.9500 . ?
 C41 C42 1.377(4) . ?
 C42 C43 1.386(4) . ?
 C42 O1 1.412(3) . ?
 C43 H43 0.9500 . ?
 C43 C44 1.382(4) . ?
 C44 H44 0.9500 . ?
 N45 C46 1.467(5) . ?
 N45 C52 1.451(5) . ?
 C46 H46A 0.9900 . ?
 C46 H46B 0.9900 . ?
 C46 C47 1.484(6) . ?
 C47 C48 1.385(6) . ?
 C47 N10 1.334(5) . ?
 C48 H48 0.9500 . ?
 C48 C49 1.340(7) . ?
 C49 H49 0.9500 . ?
 C49 C50 1.419(8) . ?
 C50 H50 0.9500 . ?
 C50 C51 1.393(8) . ?
 C51 H51 0.9500 . ?
 C51 N10 1.320(7) . ?
 C52 H52A 0.9900 . ?
 C52 H52B 0.9900 . ?
 C52 C53 1.444(5) . ?
 C53 C54 1.3900 . ?
 C53 N11 1.3900 . ?
 C54 H54 0.9500 . ?
 C54 C55 1.3900 . ?
 C55 H55 0.9500 . ?
 C55 C56 1.3900 . ?
 C56 H56 0.9500 . ?
 C56 C57 1.3900 . ?
 C57 H57 0.9500 . ?
 C57 N11 1.3900 . ?
 C58 H58 1.0000 . ?
 C58 Cl1 1.761(4) . ?
 C58 Cl2 1.730(5) . ?
 C58 Cl3 1.755(5) . ?

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
 C2 C1 C6 121.2(3) . . ?
 N1 C1 C2 122.0(3) . . ?
 N1 C1 C6 116.6(3) . . ?
 C1 C2 H2 120.3 . . ?
 C1 C2 C3 119.3(4) . . ?
 C3 C2 H2 120.3 . . ?
 C2 C3 H3 121.1 . . ?
 C4 C3 C2 117.8(4) . . ?
 C4 C3 H3 121.1 . . ?
 C3 C4 H4 120.4 . . ?
 C5 C4 C3 119.1(4) . . ?
 C5 C4 H4 120.4 . . ?
 C4 C5 H5 118.1 . . ?
 N1 C5 C4 123.9(4) . . ?
 N1 C5 H5 118.1 . . ?
 C1 C6 H6A 108.8 . . ?
 C1 C6 H6B 108.8 . . ?
 H6A C6 H6B 107.7 . . ?
 N3 C6 C1 114.0(2) . . ?
 N3 C6 H6A 108.8 . . ?
 N3 C6 H6B 108.8 . . ?
 H7A C7 H7B 107.7 . . ?
 C8 C7 H7A 108.9 . . ?
 C8 C7 H7B 108.9 . . ?
 N3 C7 H7A 108.9 . . ?
 N3 C7 H7B 108.9 . . ?
 N3 C7 C8 113.6(2) . . ?
 C9 C8 C7 123.4(2) . . ?
 N2 C8 C7 114.8(3) . . ?
 N2 C8 C9 121.8(3) . . ?
 C8 C9 H9 120.2 . . ?
 C10 C9 C8 119.5(3) . . ?
 C10 C9 H9 120.2 . . ?
 C9 C10 H10 120.4 . . ?
 C9 C10 C11 119.3(3) . . ?
 C11 C10 H10 120.4 . . ?
 C10 C11 H11 121.4 . . ?
 C12 C11 C10 117.2(3) . . ?
 C12 C11 H11 121.4 . . ?
 C11 C12 H12 117.5 . . ?
 N2 C12 C11 125.0(3) . . ?
 N2 C12 H12 117.5 . . ?
 N3 C13 N4 119.0(2) . . ?
 N3 C13 N5 116.8(2) . . ?
 N5 C13 N4 124.2(2) . . ?
 N5 C14 N6 128.2(3) . . ?
 N5 C14 O2 112.8(2) . . ?
 N6 C14 O2 119.0(2) . . ?
 N4 C15 N6 128.8(3) . . ?
 N4 C15 O1 113.0(2) . . ?
 N6 C15 O1 118.2(2) . . ?
 C17 C16 O2 122.1(3) . . ?
 C21 C16 C17 121.3(3) . . ?
 C21 C16 O2 116.4(3) . . ?
 C16 C17 H17 120.7 . . ?
 C16 C17 C18 118.5(3) . . ?
 C18 C17 H17 120.7 . . ?
 C17 C18 H18 119.0 . . ?
 C17 C18 C19 121.9(3) . . ?
 C19 C18 H18 119.0 . . ?
 C18 C19 C22 120.2(2) . . ?
 C20 C19 C18 117.3(2) . . ?
 C20 C19 C22 122.3(2) . . ?
 C19 C20 H20 119.4 . . ?
 C19 C20 C21 121.2(3) . . ?
 C21 C20 H20 119.4 . . ?
 C16 C21 C20 119.6(3) . . ?
 C16 C21 H21 120.2 . . ?
 C20 C21 H21 120.2 . . ?
 C23 C22 C19 115.2(2) . . ?
 C38 C22 C19 122.8(2) 2_656 . ?
 C38 C22 C23 121.4(2) 2_656 . ?
 C24 C23 C22 118.9(2) . . ?
 C28 C23 C22 122.5(2) . . ?
 C28 C23 C24 118.5(2) . . ?
 C23 C24 H24 119.4 . . ?
 C25 C24 C23 121.2(2) . . ?
 C25 C24 H24 119.4 . . ?
 C24 C25 H25 120.5 . . ?
 C24 C25 C26 119.0(2) . . ?
 C26 C25 H25 120.5 . . ?
 C25 C26 O3 122.2(2) . . ?
 C27 C26 C25 121.1(3) . . ?
 C27 C26 O3 116.5(2) . . ?
 C26 C27 H27 120.3 . . ?
 C26 C27 C28 119.4(2) . . ?
 C28 C27 H27 120.3 . . ?
 C23 C28 H28 119.7 . . ?
 C27 C28 C23 120.6(2) . . ?
 C27 C28 H28 119.7 . . ?
 N7 C29 O3 119.2(2) . . ?
 N8 C29 N7 127.9(3) . . ?
 N8 C29 O3 112.9(3) . . ?
 N45 C30 N9 116.0(3) . . ?
 N8 C30 N45 117.7(3) . . ?
 N8 C30 N9 126.3(3) . . ?
 N7 C31 O4 119.4(2) . . ?
 N9 C31 N7 128.3(3) . . ?
 N9 C31 O4 112.3(3) . . ?
 C33 C32 C37 121.1(2) . . ?
 C33 C32 O4 122.3(2) . . ?
 C37 C32 O4 116.4(2) . . ?
 C32 C33 H33 120.7 . . ?
 C32 C33 C34 118.6(2) . . ?
 C34 C33 H33 120.7 . . ?
 C33 C34 H34 119.1 . . ?
 C35 C34 C33 121.7(2) . . ?
 C35 C34 H34 119.1 . . ?
 C34 C35 C36 118.1(2) . . ?
 C34 C35 C38 120.4(2) . . ?
 C36 C35 C38 121.3(2) . . ?
 C35 C36 H36 119.4 . . ?
 C37 C36 C35 121.3(2) . . ?
 C37 C36 H36 119.4 . . ?
 C32 C37 H37 120.4 . . ?
 C36 C37 C32 119.2(2) . . ?
 C36 C37 H37 120.4 . . ?
 C22 C38 C35 122.6(2) 2_656 . ?
 C22 C38 C39 122.2(2) 2_656 . ?
 C39 C38 C35 114.7(2) . . ?
 C40 C39 C38 119.7(2) . . ?
 C40 C39 C44 118.4(2) . . ?
 C44 C39 C38 121.9(2) . . ?
 C39 C40 H40 119.3 . . ?
 C41 C40 C39 121.4(2) . . ?
 C41 C40 H40 119.3 . . ?
 C40 C41 H41 120.8 . . ?
 C42 C41 C40 118.4(3) . . ?
 C42 C41 H41 120.8 . . ?
 C41 C42 C43 121.9(3) . . ?
 C41 C42 O1 121.7(3) . . ?
 C43 C42 O1 116.3(2) . . ?
 C42 C43 H43 120.4 . . ?
 C44 C43 C42 119.3(3) . . ?
 C44 C43 H43 120.4 . . ?
 C39 C44 H44 119.7 . . ?
 C43 C44 C39 120.5(3) . . ?
 C43 C44 H44 119.7 . . ?
 C30 N45 C46 121.4(3) . . ?
 C30 N45 C52 121.7(3) . . ?
 C52 N45 C46 116.6(3) . . ?
 N45 C46 H46A 108.7 . . ?
 N45 C46 H46B 108.7 . . ?
 N45 C46 C47 114.4(3) . . ?
 H46A C46 H46B 107.6 . . ?
 C47 C46 H46A 108.7 . . ?
 C47 C46 H46B 108.7 . . ?
 C48 C47 C46 123.9(4) . . ?
 N10 C47 C46 114.0(4) . . ?
 N10 C47 C48 122.0(5) . . ?
 C47 C48 H48 119.6 . . ?
 C49 C48 C47 120.9(5) . . ?
 C49 C48 H48 119.6 . . ?
 C48 C49 H49 121.0 . . ?
 C48 C49 C50 118.1(5) . . ?
 C50 C49 H49 121.0 . . ?
 C49 C50 H50 121.4 . . ?
 C51 C50 C49 117.3(5) . . ?
 C51 C50 H50 121.4 . . ?
 C50 C51 H51 118.2 . . ?
 N10 C51 C50 123.7(5) . . ?
 N10 C51 H51 118.2 . . ?
 N45 C52 H52A 108.6 . . ?
 N45 C52 H52B 108.6 . . ?
 H52A C52 H52B 107.6 . . ?
 C53 C52 N45 114.7(3) . . ?
 C53 C52 H52A 108.6 . . ?
 C53 C52 H52B 108.6 . . ?
 C54 C53 C52 121.4(3) . . ?
 C54 C53 N11 120.0 . . ?
 N11 C53 C52 118.6(3) . . ?
 C53 C54 H54 120.0 . . ?
 C55 C54 C53 120.0 . . ?
 C55 C54 H54 120.0 . . ?
 C54 C55 H55 120.0 . . ?
 C54 C55 C56 120.0 . . ?
 C56 C55 H55 120.0 . . ?
 C55 C56 H56 120.0 . . ?
 C57 C56 C55 120.0 . . ?
 C57 C56 H56 120.0 . . ?
 C56 C57 H57 120.0 . . ?
 C56 C57 N11 120.0 . . ?
 N11 C57 H57 120.0 . . ?
 C57 N11 C53 120.0 . . ?
 C5 N1 C1 117.8(3) . . ?
 C12 N2 C8 117.1(3) . . ?
 C7 N3 C6 116.1(2) . . ?
 C13 N3 C6 123.2(2) . . ?
 C13 N3 C7 119.8(2) . . ?
 C15 N4 C13 113.2(2) . . ?
 C14 N5 C13 114.0(2) . . ?
 C14 N6 C15 111.6(2) . . ?
 C29 N7 C31 112.2(2) . . ?
 C29 N8 C30 113.0(3) . . ?
 C31 N9 C30 112.3(3) . . ?
 C51 N10 C47 118.0(4) . . ?
 C15 O1 C42 118.6(2) . . ?
 C14 O2 C16 122.1(2) . . ?
 C29 O3 C26 119.6(2) . . ?
 C31 O4 C32 120.5(2) . . ?
 Cl1 C58 H58 107.7 . . ?
 Cl2 C58 H58 107.7 . . ?
 Cl2 C58 Cl1 111.4(3) . . ?
 Cl2 C58 Cl3 112.3(2) . . ?
 Cl3 C58 H58 107.7 . . ?
 Cl3 C58 Cl1 110.0(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
 C1 C2 C3 C4 -0.9(6) . . . . ?
 C1 C6 N3 C7 -74.3(3) . . . . ?
 C1 C6 N3 C13 116.2(3) . . . . ?
 C2 C1 C6 N3 -106.8(3) . . . . ?
 C2 C1 N1 C5 3.8(5) . . . . ?
 C2 C3 C4 C5 1.7(7) . . . . ?
 C3 C4 C5 N1 0.3(7) . . . . ?
 C4 C5 N1 C1 -3.1(6) . . . . ?
 C6 C1 C2 C3 -177.0(3) . . . . ?
 C6 C1 N1 C5 179.2(3) . . . . ?
 C7 C8 C9 C10 180.0(3) . . . . ?
 C7 C8 N2 C12 -178.4(3) . . . . ?
 C8 C7 N3 C6 -83.8(3) . . . . ?
 C8 C7 N3 C13 86.0(3) . . . . ?
 C8 C9 C10 C11 -2.0(4) . . . . ?
 C9 C8 N2 C12 1.2(4) . . . . ?
 C9 C10 C11 C12 2.1(5) . . . . ?
 C10 C11 C12 N2 -0.5(6) . . . . ?
 C11 C12 N2 C8 -1.2(5) . . . . ?
 C16 C17 C18 C19 -1.3(5) . . . . ?
 C17 C16 C21 C20 3.2(5) . . . . ?
 C17 C16 O2 C14 -55.9(4) . . . . ?
 C17 C18 C19 C20 3.2(5) . . . . ?
 C17 C18 C19 C22 -172.3(3) . . . . ?
 C18 C19 C20 C21 -1.9(5) . . . . ?
 C18 C19 C22 C23 122.8(3) . . . . ?
 C18 C19 C22 C38 -48.4(4) . . . 2_656 ?
 C19 C20 C21 C16 -1.2(5) . . . . ?
 C19 C22 C23 C24 -43.9(3) . . . . ?
 C19 C22 C23 C28 140.6(2) . . . . ?
 C20 C19 C22 C23 -52.4(3) . . . . ?
 C20 C19 C22 C38 136.4(3) . . . 2_656 ?
 C21 C16 C17 C18 -2.0(5) . . . . ?
 C21 C16 O2 C14 129.9(3) . . . . ?
 C22 C19 C20 C21 173.4(3) . . . . ?
 C22 C23 C24 C25 -171.6(2) . . . . ?
 C22 C23 C28 C27 171.3(2) . . . . ?
 C22 C38 C39 C40 132.1(3) 2_656 . . . ?
 C22 C38 C39 C44 -45.5(4) 2_656 . . . ?
 C23 C24 C25 C26 0.0(4) . . . . ?
 C24 C23 C28 C27 -4.2(4) . . . . ?
 C24 C25 C26 C27 -4.0(4) . . . . ?
 C24 C25 C26 O3 -179.0(2) . . . . ?
 C25 C26 C27 C28 3.8(4) . . . . ?
 C25 C26 O3 C29 -60.5(4) . . . . ?
 C26 C27 C28 C23 0.3(4) . . . . ?
 C27 C26 O3 C29 124.3(3) . . . . ?
 C28 C23 C24 C25 4.0(4) . . . . ?
 C30 N45 C46 C47 -93.5(4) . . . . ?
 C30 N45 C52 C53 -111.9(4) . . . . ?
 C32 C33 C34 C35 -1.5(4) . . . . ?
 C33 C32 C37 C36 0.8(4) . . . . ?
 C33 C32 O4 C31 -58.8(3) . . . . ?
 C33 C34 C35 C36 1.5(4) . . . . ?
 C33 C34 C35 C38 -172.7(2) . . . . ?
 C34 C35 C36 C37 -0.2(4) . . . . ?
 C34 C35 C38 C22 -49.1(3) . . . 2_656 ?
 C34 C35 C38 C39 123.2(3) . . . . ?
 C35 C36 C37 C32 -0.9(4) . . . . ?
 C35 C38 C39 C40 -40.2(3) . . . . ?
 C35 C38 C39 C44 142.2(2) . . . . ?
 C36 C35 C38 C22 137.0(3) . . . 2_656 ?
 C36 C35 C38 C39 -50.7(3) . . . . ?
 C37 C32 C33 C34 0.4(4) . . . . ?
 C37 C32 O4 C31 125.7(3) . . . . ?
 C38 C22 C23 C24 127.5(3) 2_656 . . . ?
 C38 C22 C23 C28 -48.0(3) 2_656 . . . ?
 C38 C35 C36 C37 173.8(2) . . . . ?
 C38 C39 C40 C41 -175.3(2) . . . . ?
 C38 C39 C44 C43 174.8(2) . . . . ?
 C39 C40 C41 C42 0.6(4) . . . . ?
 C40 C39 C44 C43 -2.8(4) . . . . ?
 C40 C41 C42 C43 -3.3(4) . . . . ?
 C40 C41 C42 O1 179.7(2) . . . . ?
 C41 C42 C43 C44 2.8(4) . . . . ?
 C41 C42 O1 C15 -67.4(4) . . . . ?
 C42 C43 C44 C39 0.3(4) . . . . ?
 C43 C42 O1 C15 115.4(3) . . . . ?
 C44 C39 C40 C41 2.4(4) . . . . ?
 N45 C30 N8 C29 -179.4(3) . . . . ?
 N45 C30 N9 C31 -178.9(3) . . . . ?
 N45 C46 C47 C48 24.9(5) . . . . ?
 N45 C46 C47 N10 -157.2(3) . . . . ?
 N45 C52 C53 C54 27.6(6) . . . . ?
 N45 C52 C53 N11 -151.0(3) . . . . ?
 C46 N45 C52 C53 74.7(5) . . . . ?
 C46 C47 C48 C49 176.5(4) . . . . ?
 C46 C47 N10 C51 -177.6(3) . . . . ?
 C47 C48 C49 C50 1.1(6) . . . . ?
 C48 C47 N10 C51 0.4(5) . . . . ?
 C48 C49 C50 C51 -0.3(6) . . . . ?
 C49 C50 C51 N10 -0.6(6) . . . . ?
 C50 C51 N10 C47 0.5(6) . . . . ?
 C52 N45 C46 C47 79.9(4) . . . . ?
 C52 C53 C54 C55 -178.5(5) . . . . ?
 C52 C53 N11 C57 178.6(4) . . . . ?
 C53 C54 C55 C56 0.0 . . . . ?
 C54 C53 N11 C57 0.0 . . . . ?
 C54 C55 C56 C57 0.0 . . . . ?
 C55 C56 C57 N11 0.0 . . . . ?
 C56 C57 N11 C53 0.0 . . . . ?
 N11 C53 C54 C55 0.0 . . . . ?
 N1 C1 C2 C3 -1.9(6) . . . . ?
 N1 C1 C6 N3 77.8(3) . . . . ?
 N2 C8 C9 C10 0.4(4) . . . . ?
 N3 C7 C8 C9 -27.9(4) . . . . ?
 N3 C7 C8 N2 151.8(2) . . . . ?
 N3 C13 N4 C15 -179.3(3) . . . . ?
 N3 C13 N5 C14 -179.8(3) . . . . ?
 N4 C13 N3 C6 -7.4(4) . . . . ?
 N4 C13 N3 C7 -176.5(2) . . . . ?
 N4 C13 N5 C14 0.0(4) . . . . ?
 N4 C15 N6 C14 0.4(5) . . . . ?
 N4 C15 O1 C42 -166.1(3) . . . . ?
 N5 C13 N3 C6 172.5(3) . . . . ?
 N5 C13 N3 C7 3.4(4) . . . . ?
 N5 C13 N4 C15 0.8(4) . . . . ?
 N5 C14 N6 C15 0.7(5) . . . . ?
 N5 C14 O2 C16 179.1(3) . . . . ?
 N6 C14 N5 C13 -0.9(5) . . . . ?
 N6 C14 O2 C16 -1.6(5) . . . . ?
 N6 C15 N4 C13 -1.1(4) . . . . ?
 N6 C15 O1 C42 13.3(4) . . . . ?
 N7 C29 N8 C30 -1.6(4) . . . . ?
 N7 C29 O3 C26 5.9(4) . . . . ?
 N7 C31 N9 C30 -2.3(4) . . . . ?
 N7 C31 O4 C32 5.4(4) . . . . ?
 N8 C29 N7 C31 1.3(4) . . . . ?
 N8 C29 O3 C26 -174.7(2) . . . . ?
 N8 C30 N45 C46 178.6(3) . . . . ?
 N8 C30 N45 C52 5.5(5) . . . . ?
 N8 C30 N9 C31 1.8(4) . . . . ?
 N9 C30 N45 C46 -0.8(5) . . . . ?
 N9 C30 N45 C52 -173.9(3) . . . . ?
 N9 C30 N8 C29 -0.1(4) . . . . ?
 N9 C31 N7 C29 0.9(4) . . . . ?
 N9 C31 O4 C32 -174.6(2) . . . . ?
 N10 C47 C48 C49 -1.2(6) . . . . ?
 O1 C15 N4 C13 178.2(2) . . . . ?
 O1 C15 N6 C14 -178.8(3) . . . . ?
 O1 C42 C43 C44 -179.9(3) . . . . ?
 O2 C14 N5 C13 178.4(3) . . . . ?
 O2 C14 N6 C15 -178.5(3) . . . . ?
 O2 C16 C17 C18 -175.9(3) . . . . ?
 O2 C16 C21 C20 177.4(3) . . . . ?
 O3 C26 C27 C28 179.1(2) . . . . ?
 O3 C29 N7 C31 -179.4(2) . . . . ?
 O3 C29 N8 C30 179.0(3) . . . . ?
 O4 C31 N7 C29 -179.0(2) . . . . ?
 O4 C31 N9 C30 177.7(2) . . . . ?
 O4 C32 C33 C34 -175.0(2) . . . . ?
 O4 C32 C37 C36 176.4(2) . . . . ?

_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 0.000 0.257 0.750 10.9 0.0 ?
 2 0.000 0.500 -0.126 895.4 234.3 ?
 3 0.000 0.743 0.250 10.9 0.0 ?
 4 0.500 0.000 -0.349 895.4 234.0 ?
 5 0.500 0.243 0.250 10.9 0.0 ?
 6 0.500 0.757 0.750 10.9 0.0 ?

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