data_mx5786e
_audit_creation_date              2017-04-10
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number      '2016/6'
_publ_contact_author_address      ?
_publ_contact_author_email        ?
_publ_contact_author_id_orcid     ?
_publ_contact_author_name         ''
_publ_contact_author_phone        ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common             ?
_chemical_name_systematic         ?
_chemical_formula_moiety          'C48 H20 Cl4 N12 O12'
_chemical_formula_sum             'C48 H20 Cl4 N12 O12'
_chemical_formula_weight          1098.56
_chemical_melting_point           ?
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                    16.2491(6)
_cell_length_b                    13.0217(5)
_cell_length_c                    26.5922(11)
_cell_angle_alpha                 90
_cell_angle_beta                  96.520(3)
_cell_angle_gamma                 90
_cell_volume                      5590.3(4)
_cell_formula_units_Z             4
_cell_measurement_reflns_used     10691
_cell_measurement_temperature     173(2)
_cell_measurement_theta_max       30.7390
_cell_measurement_theta_min       1.9940
_shelx_estimated_absorpt_T_max    ?
_shelx_estimated_absorpt_T_min    ?
_exptl_absorpt_coefficient_mu     0.279
_exptl_absorpt_correction_T_max   1.000
_exptl_absorpt_correction_T_min   0.9322
_exptl_absorpt_correction_type    'multi-scan'
_exptl_absorpt_process_details    'CrystalClear (Rigaku Inc., 2007)'
_exptl_absorpt_special_details    ?
_exptl_crystal_colour             'Colorless'
_exptl_crystal_density_diffrn     1.305
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_description        'Block'
_exptl_crystal_F_000              2224
_exptl_crystal_size_max           0.131
_exptl_crystal_size_mid           0.045
_exptl_crystal_size_min           0.041
_exptl_transmission_factor_max    ?
_exptl_transmission_factor_min    ?
_diffrn_reflns_av_R_equivalents   0.0688
_diffrn_reflns_av_unetI/netI      0.0974
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max        21
_diffrn_reflns_limit_h_min        -19
_diffrn_reflns_limit_k_max        16
_diffrn_reflns_limit_k_min        -16
_diffrn_reflns_limit_l_max        33
_diffrn_reflns_limit_l_min        -34
_diffrn_reflns_number             40915
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full         25.242
_diffrn_reflns_theta_max          27.500
_diffrn_reflns_theta_min          1.541
_diffrn_ambient_temperature       173(2)
_diffrn_detector_area_resol_mean  ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type   'MM007-HF CCD(Saturn 724+)' 
_diffrn_measurement_method        'ω scans at fixed χ = 45°'    
_diffrn_radiation_monochromator   Confocal 
_diffrn_radiation_type            MoK\a
_diffrn_radiation_wavelength      0.71073
_diffrn_source                    Confocal 
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_full     .
_reflns_Friedel_fraction_max      .
_reflns_number_gt                 6089
_reflns_number_total              12823
_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        'CrysAlisPro 1.171.39.9d (Rigaku OD, 2015)'
_computing_data_collection        'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction         'CrysAlisPro 1.171.39.9d (Rigaku OD, 2015)'
_computing_molecular_graphics     'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material   'CIFTAB (Sheldrick, 2013)'
_computing_structure_refinement   'ShelXL (Sheldrick, 2015)'
_computing_structure_solution     'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max          0.255
_refine_diff_density_min          -0.275
_refine_diff_density_rms          0.050
_refine_ls_extinction_coef        .
_refine_ls_extinction_method      none
_refine_ls_goodness_of_fit_ref    1.006
_refine_ls_hydrogen_treatment     constr
_refine_ls_matrix_type            full
_refine_ls_number_parameters      685
_refine_ls_number_reflns          12823
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.1493
_refine_ls_R_factor_gt            0.0701
_refine_ls_restrained_S_all       1.006
_refine_ls_shift/su_max           0.001
_refine_ls_shift/su_mean          0.000
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0592P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme       calc
_refine_ls_wR_factor_gt           0.1370
_refine_ls_wR_factor_ref          0.1634
_refine_special_details           ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C9(H9), C14(H14), C16(H16), C18(H18), C21(H21),
 C24(H24), C25(H25), C26(H26), C27(H27), C29(H29), C32(H32), C34(H34), C36(H36),
  C41(H41), C42(H42), C43(H43), C45(H45)
;
_atom_sites_solution_hydrogens    geom
_atom_sites_solution_primary      dual
_atom_sites_solution_secondary    ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 Cl1 Cl 0.26484(5) 0.40503(7) 0.68723(3) 0.0577(3) Uani 1 1 d . . . . .
 Cl2 Cl 0.22530(6) 0.91189(8) -0.00474(4) 0.0767(3) Uani 1 1 d . . . . .
 Cl3 Cl 0.97240(6) 0.87108(7) 0.00446(4) 0.0688(3) Uani 1 1 d . . . . .
 Cl4 Cl 1.00635(7) 0.40546(9) 0.70275(5) 0.0996(4) Uani 1 1 d . . . . .
 O1 O 0.48376(14) 0.16043(17) 0.67909(8) 0.0573(6) Uani 1 1 d . . . . .
 O2 O 0.47788(14) 0.44613(16) 0.57764(8) 0.0546(6) Uani 1 1 d . . . . .
 O3 O 0.77255(14) 0.42882(17) 0.57489(8) 0.0581(6) Uani 1 1 d . . . . .
 O4 O 0.78102(14) 0.16404(19) 0.68980(9) 0.0666(7) Uani 1 1 d . . . . .
 O5 O 0.51716(15) 0.2986(2) 0.40668(9) 0.0708(8) Uani 1 1 d . . . . .
 O6 O 0.65547(13) 0.28809(16) 0.40907(7) 0.0482(6) Uani 1 1 d . . . . .
 O7 O 0.65083(13) 0.38370(16) 0.14199(8) 0.0487(6) Uani 1 1 d . . . . .
 O8 O 0.51477(14) 0.36721(19) 0.11738(9) 0.0661(7) Uani 1 1 d . . . . .
 O9 O 0.46459(14) 0.93481(19) 0.11864(9) 0.0732(8) Uani 1 1 d . . . . .
 O10 O 0.45177(13) 0.67213(17) 0.00313(8) 0.0533(6) Uani 1 1 d . . . . .
 O11 O 0.74775(13) 0.63409(16) 0.01825(8) 0.0478(6) Uani 1 1 d . . . . .
 O12 O 0.75957(14) 0.93072(16) 0.11215(9) 0.0557(6) Uani 1 1 d . . . . .
 N1 N 0.38346(16) 0.2761(2) 0.68097(10) 0.0479(7) Uani 1 1 d . . . . .
 N2 N 0.38099(17) 0.42465(19) 0.62960(9) 0.0462(7) Uani 1 1 d . . . . .
 N3 N 0.48791(16) 0.29976(19) 0.62578(9) 0.0447(7) Uani 1 1 d . . . . .
 N4 N 0.35489(17) 0.9208(2) 0.06052(11) 0.0618(8) Uani 1 1 d . . . . .
 N5 N 0.34811(16) 0.7852(2) -0.00009(10) 0.0513(7) Uani 1 1 d . . . . .
 N6 N 0.46433(16) 0.7986(2) 0.06383(10) 0.0493(7) Uani 1 1 d . . . . .
 N7 N 0.74763(15) 0.77918(19) 0.06760(9) 0.0417(6) Uani 1 1 d . . . . .
 N8 N 0.85137(17) 0.7449(2) 0.01310(10) 0.0480(7) Uani 1 1 d . . . . .
 N9 N 0.85788(17) 0.89833(19) 0.06276(10) 0.0471(7) Uani 1 1 d . . . . .
 N10 N 0.76972(16) 0.2935(2) 0.63004(10) 0.0519(7) Uani 1 1 d . . . . .
 N11 N 0.87817(18) 0.4163(2) 0.63567(11) 0.0595(8) Uani 1 1 d . . . . .
 N12 N 0.88349(18) 0.2789(2) 0.69476(11) 0.0661(9) Uani 1 1 d . . . . .
 C1 C 0.3528(2) 0.3645(3) 0.66342(11) 0.0451(8) Uani 1 1 d . . . . .
 C2 C 0.4491(2) 0.3865(2) 0.61211(11) 0.0440(8) Uani 1 1 d . . . . .
 C3 C 0.4520(2) 0.2494(2) 0.66084(12) 0.0461(8) Uani 1 1 d . . . . .
 C4 C 0.5586(2) 0.1244(3) 0.66280(13) 0.0532(9) Uani 1 1 d . . . . .
 C5 C 0.5545(2) 0.0395(3) 0.63137(15) 0.0679(11) Uani 1 1 d . . . . .
 H5 H 0.503713 0.011029 0.618975 0.082 Uiso 1 1 calc R . . . .
 C6 C 0.6277(3) -0.0020(3) 0.61888(16) 0.0779(12) Uani 1 1 d . . . . .
 H6 H 0.626372 -0.059319 0.597948 0.093 Uiso 1 1 calc R . . . .
 C7 C 0.7027(2) 0.0407(3) 0.63710(15) 0.0725(11) Uani 1 1 d . . . . .
 H7 H 0.752036 0.012826 0.628620 0.087 Uiso 1 1 calc R . . . .
 C8 C 0.7034(2) 0.1255(3) 0.66813(14) 0.0567(9) Uani 1 1 d . . . . .
 C9 C 0.6325(2) 0.1689(3) 0.68209(12) 0.0511(9) Uani 1 1 d . . . . .
 H9 H 0.634161 0.225557 0.703493 0.061 Uiso 1 1 calc R . . . .
 C10 C 0.8105(2) 0.2494(3) 0.67004(14) 0.0573(9) Uani 1 1 d . . . . .
 C11 C 0.8066(2) 0.3766(3) 0.61502(13) 0.0511(9) Uani 1 1 d . . . . .
 C12 C 0.9124(2) 0.3625(3) 0.67439(15) 0.0645(10) Uani 1 1 d . . . . .
 C13 C 0.6919(2) 0.4044(2) 0.55339(12) 0.0487(8) Uani 1 1 d . . . . .
 C14 C 0.6812(2) 0.3670(2) 0.50459(12) 0.0452(8) Uani 1 1 d . . . . .
 H14 H 0.726782 0.351959 0.487653 0.054 Uiso 1 1 calc R . . . .
 C15 C 0.6017(2) 0.3523(2) 0.48128(12) 0.0439(8) Uani 1 1 d . . . . .
 C16 C 0.5345(2) 0.3764(2) 0.50639(11) 0.0441(8) Uani 1 1 d . . . . .
 H16 H 0.480914 0.367746 0.490633 0.053 Uiso 1 1 calc R . . . .
 C17 C 0.5478(2) 0.4133(2) 0.55473(12) 0.0462(8) Uani 1 1 d . . . . .
 C18 C 0.6256(2) 0.4291(2) 0.57917(12) 0.0533(9) Uani 1 1 d . . . . .
 H18 H 0.633374 0.455526 0.611860 0.064 Uiso 1 1 calc R . . . .
 C19 C 0.5851(2) 0.3108(3) 0.42884(12) 0.0474(8) Uani 1 1 d . . . . .
 C20 C 0.64622(18) 0.2516(3) 0.35869(12) 0.0431(8) Uani 1 1 d . . . . .
 C21 C 0.64658(18) 0.3195(2) 0.32034(11) 0.0420(8) Uani 1 1 d . . . . .
 H21 H 0.648702 0.389575 0.327004 0.050 Uiso 1 1 calc R . . . .
 C22 C 0.64371(18) 0.2834(2) 0.26992(11) 0.0396(8) Uani 1 1 d . . . . .
 C23 C 0.64045(18) 0.1758(2) 0.26118(12) 0.0423(8) Uani 1 1 d . . . . .
 C24 C 0.6397(2) 0.1089(2) 0.30262(13) 0.0516(9) Uani 1 1 d . . . . .
 H24 H 0.637746 0.038436 0.296996 0.062 Uiso 1 1 calc R . . . .
 C25 C 0.64193(19) 0.1450(3) 0.35084(13) 0.0505(9) Uani 1 1 d . . . . .
 H25 H 0.640608 0.100122 0.377927 0.061 Uiso 1 1 calc R . . . .
 C26 C 0.63933(19) 0.1415(3) 0.21053(12) 0.0512(9) Uani 1 1 d . . . . .
 H26 H 0.637087 0.071344 0.203894 0.061 Uiso 1 1 calc R . . . .
 C27 C 0.6414(2) 0.2080(3) 0.17144(12) 0.0515(9) Uani 1 1 d . . . . .
 H27 H 0.640997 0.183690 0.138532 0.062 Uiso 1 1 calc R . . . .
 C28 C 0.64427(18) 0.3129(3) 0.18108(12) 0.0432(8) Uani 1 1 d . . . . .
 C29 C 0.64533(18) 0.3504(2) 0.22882(12) 0.0439(8) Uani 1 1 d . . . . .
 H29 H 0.647150 0.420991 0.234238 0.053 Uiso 1 1 calc R . . . .
 C30 C 0.5793(2) 0.4086(3) 0.11356(12) 0.0468(8) Uani 1 1 d . . . . .
 C31 C 0.5902(2) 0.4949(2) 0.07875(11) 0.0423(8) Uani 1 1 d . . . . .
 C32 C 0.5185(2) 0.5459(2) 0.05874(11) 0.0446(8) Uani 1 1 d . . . . .
 H32 H 0.466910 0.525098 0.066894 0.053 Uiso 1 1 calc R . . . .
 C33 C 0.5255(2) 0.6274(2) 0.02670(12) 0.0482(8) Uani 1 1 d . . . . .
 C34 C 0.6004(2) 0.6598(2) 0.01300(12) 0.0478(8) Uani 1 1 d . . . . .
 H34 H 0.603904 0.713974 -0.009461 0.057 Uiso 1 1 calc R . . . .
 C35 C 0.6704(2) 0.6081(2) 0.03421(11) 0.0429(8) Uani 1 1 d . . . . .
 C36 C 0.66739(19) 0.5263(2) 0.06646(11) 0.0419(8) Uani 1 1 d . . . . .
 H36 H 0.715530 0.492754 0.079743 0.050 Uiso 1 1 calc R . . . .
 C37 C 0.7824(2) 0.7241(2) 0.03398(12) 0.0437(8) Uani 1 1 d . . . . .
 C38 C 0.8843(2) 0.8335(3) 0.02946(13) 0.0498(9) Uani 1 1 d . . . . .
 C39 C 0.7881(2) 0.8659(3) 0.07968(12) 0.0460(8) Uani 1 1 d . . . . .
 C40 C 0.6888(2) 0.9034(2) 0.13535(12) 0.0450(8) Uani 1 1 d . . . . .
 C41 C 0.7017(2) 0.8589(2) 0.18192(13) 0.0520(9) Uani 1 1 d . . . . .
 H41 H 0.754849 0.842695 0.196487 0.062 Uiso 1 1 calc R . . . .
 C42 C 0.6340(2) 0.8389(3) 0.20664(13) 0.0628(10) Uani 1 1 d . . . . .
 H42 H 0.641755 0.808171 0.238392 0.075 Uiso 1 1 calc R . . . .
 C43 C 0.5544(2) 0.8630(3) 0.18580(14) 0.0609(10) Uani 1 1 d . . . . .
 H43 H 0.508905 0.850323 0.203168 0.073 Uiso 1 1 calc R . . . .
 C44 C 0.5456(2) 0.9056(3) 0.13926(15) 0.0553(9) Uani 1 1 d . . . . .
 C45 C 0.6106(2) 0.9284(2) 0.11221(12) 0.0525(9) Uani 1 1 d . . . . .
 H45 H 0.602628 0.958768 0.080369 0.063 Uiso 1 1 calc R . . . .
 C46 C 0.4277(2) 0.8820(3) 0.07932(13) 0.0552(9) Uani 1 1 d . . . . .
 C47 C 0.3197(2) 0.8680(3) 0.02142(13) 0.0548(9) Uani 1 1 d . . . . .
 C48 C 0.4214(2) 0.7553(3) 0.02370(12) 0.0481(8) 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
 Cl1 C1 1.711(3) . ?
 Cl2 C47 1.710(3) . ?
 Cl3 C38 1.717(3) . ?
 Cl4 C12 1.718(4) . ?
 O1 C3 1.337(4) . ?
 O1 C4 1.417(4) . ?
 O2 C2 1.326(3) . ?
 O2 C17 1.416(4) . ?
 O3 C11 1.332(4) . ?
 O3 C13 1.406(4) . ?
 O4 C8 1.417(4) . ?
 O4 C10 1.341(4) . ?
 O5 C19 1.202(4) . ?
 O6 C19 1.345(4) . ?
 O6 C20 1.413(3) . ?
 O7 C28 1.403(3) . ?
 O7 C30 1.352(4) . ?
 O8 C30 1.193(3) . ?
 O9 C44 1.419(4) . ?
 O9 C46 1.335(4) . ?
 O10 C33 1.413(3) . ?
 O10 C48 1.334(4) . ?
 O11 C35 1.413(3) . ?
 O11 C37 1.346(3) . ?
 O12 C39 1.328(4) . ?
 O12 C40 1.411(4) . ?
 N1 C1 1.318(4) . ?
 N1 C3 1.336(4) . ?
 N2 C1 1.314(4) . ?
 N2 C2 1.343(4) . ?
 N3 C2 1.324(4) . ?
 N3 C3 1.328(4) . ?
 N4 C46 1.331(4) . ?
 N4 C47 1.321(4) . ?
 N5 C47 1.327(4) . ?
 N5 C48 1.341(4) . ?
 N6 C46 1.326(4) . ?
 N6 C48 1.332(4) . ?
 N7 C37 1.321(4) . ?
 N7 C39 1.328(4) . ?
 N8 C37 1.334(4) . ?
 N8 C38 1.324(4) . ?
 N9 C38 1.330(4) . ?
 N9 C39 1.335(4) . ?
 N10 C10 1.319(4) . ?
 N10 C11 1.320(4) . ?
 N11 C11 1.333(4) . ?
 N11 C12 1.315(4) . ?
 N12 C10 1.345(4) . ?
 N12 C12 1.326(4) . ?
 C4 C5 1.384(5) . ?
 C4 C9 1.378(4) . ?
 C5 H5 0.9300 . ?
 C5 C6 1.381(5) . ?
 C6 H6 0.9300 . ?
 C6 C7 1.377(5) . ?
 C7 H7 0.9300 . ?
 C7 C8 1.378(5) . ?
 C8 C9 1.372(4) . ?
 C9 H9 0.9300 . ?
 C13 C14 1.379(4) . ?
 C13 C18 1.379(4) . ?
 C14 H14 0.9300 . ?
 C14 C15 1.381(4) . ?
 C15 C16 1.379(4) . ?
 C15 C19 1.491(4) . ?
 C16 H16 0.9300 . ?
 C16 C17 1.366(4) . ?
 C17 C18 1.369(4) . ?
 C18 H18 0.9300 . ?
 C20 C21 1.350(4) . ?
 C20 C25 1.403(4) . ?
 C21 H21 0.9300 . ?
 C21 C22 1.416(4) . ?
 C22 C23 1.421(4) . ?
 C22 C29 1.401(4) . ?
 C23 C24 1.405(4) . ?
 C23 C26 1.417(4) . ?
 C24 H24 0.9300 . ?
 C24 C25 1.362(4) . ?
 C25 H25 0.9300 . ?
 C26 H26 0.9300 . ?
 C26 C27 1.357(4) . ?
 C27 H27 0.9300 . ?
 C27 C28 1.389(4) . ?
 C28 C29 1.359(4) . ?
 C29 H29 0.9300 . ?
 C30 C31 1.480(4) . ?
 C31 C32 1.393(4) . ?
 C31 C36 1.393(4) . ?
 C32 H32 0.9300 . ?
 C32 C33 1.374(4) . ?
 C33 C34 1.376(4) . ?
 C34 H34 0.9300 . ?
 C34 C35 1.386(4) . ?
 C35 C36 1.371(4) . ?
 C36 H36 0.9300 . ?
 C40 C41 1.362(4) . ?
 C40 C45 1.385(4) . ?
 C41 H41 0.9300 . ?
 C41 C42 1.369(4) . ?
 C42 H42 0.9300 . ?
 C42 C43 1.384(4) . ?
 C43 H43 0.9300 . ?
 C43 C44 1.349(5) . ?
 C44 C45 1.377(5) . ?
 C45 H45 0.9300 . ?

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
 C3 O1 C4 119.0(3) . . ?
 C2 O2 C17 118.9(2) . . ?
 C11 O3 C13 119.6(3) . . ?
 C10 O4 C8 118.4(3) . . ?
 C19 O6 C20 116.2(2) . . ?
 C30 O7 C28 116.0(2) . . ?
 C46 O9 C44 118.6(3) . . ?
 C48 O10 C33 119.2(2) . . ?
 C37 O11 C35 118.0(2) . . ?
 C39 O12 C40 119.1(2) . . ?
 C1 N1 C3 112.6(3) . . ?
 C1 N2 C2 112.4(3) . . ?
 C2 N3 C3 112.4(3) . . ?
 C47 N4 C46 112.6(3) . . ?
 C47 N5 C48 111.5(3) . . ?
 C46 N6 C48 112.5(3) . . ?
 C37 N7 C39 112.8(3) . . ?
 C38 N8 C37 111.5(3) . . ?
 C38 N9 C39 112.0(3) . . ?
 C10 N10 C11 113.4(3) . . ?
 C12 N11 C11 112.8(3) . . ?
 C12 N12 C10 111.6(3) . . ?
 N1 C1 Cl1 115.9(3) . . ?
 N2 C1 Cl1 116.1(3) . . ?
 N2 C1 N1 128.0(3) . . ?
 O2 C2 N2 113.1(3) . . ?
 N3 C2 O2 119.6(3) . . ?
 N3 C2 N2 127.3(3) . . ?
 N1 C3 O1 112.7(3) . . ?
 N3 C3 O1 120.1(3) . . ?
 N3 C3 N1 127.3(3) . . ?
 C5 C4 O1 117.7(3) . . ?
 C9 C4 O1 119.3(3) . . ?
 C9 C4 C5 122.8(4) . . ?
 C4 C5 H5 120.9 . . ?
 C4 C5 C6 118.3(4) . . ?
 C6 C5 H5 120.9 . . ?
 C5 C6 H6 119.7 . . ?
 C7 C6 C5 120.7(4) . . ?
 C7 C6 H6 119.7 . . ?
 C6 C7 H7 120.6 . . ?
 C6 C7 C8 118.7(4) . . ?
 C8 C7 H7 120.6 . . ?
 C7 C8 O4 118.2(3) . . ?
 C9 C8 O4 118.7(4) . . ?
 C9 C8 C7 122.9(4) . . ?
 C4 C9 H9 121.7 . . ?
 C8 C9 C4 116.7(3) . . ?
 C8 C9 H9 121.7 . . ?
 O4 C10 N12 112.3(3) . . ?
 N10 C10 O4 120.5(3) . . ?
 N10 C10 N12 127.2(3) . . ?
 O3 C11 N11 113.3(3) . . ?
 N10 C11 O3 120.0(3) . . ?
 N10 C11 N11 126.7(3) . . ?
 N11 C12 Cl4 116.5(3) . . ?
 N11 C12 N12 128.2(3) . . ?
 N12 C12 Cl4 115.2(3) . . ?
 C14 C13 O3 118.3(3) . . ?
 C14 C13 C18 121.9(3) . . ?
 C18 C13 O3 119.3(3) . . ?
 C13 C14 H14 120.6 . . ?
 C13 C14 C15 118.8(3) . . ?
 C15 C14 H14 120.6 . . ?
 C14 C15 C19 122.1(3) . . ?
 C16 C15 C14 120.2(3) . . ?
 C16 C15 C19 117.8(3) . . ?
 C15 C16 H16 120.4 . . ?
 C17 C16 C15 119.1(3) . . ?
 C17 C16 H16 120.4 . . ?
 C16 C17 O2 117.5(3) . . ?
 C16 C17 C18 122.6(3) . . ?
 C18 C17 O2 119.5(3) . . ?
 C13 C18 H18 121.3 . . ?
 C17 C18 C13 117.3(3) . . ?
 C17 C18 H18 121.3 . . ?
 O5 C19 O6 123.6(3) . . ?
 O5 C19 C15 124.5(3) . . ?
 O6 C19 C15 111.9(3) . . ?
 C21 C20 O6 119.1(3) . . ?
 C21 C20 C25 122.6(3) . . ?
 C25 C20 O6 118.1(3) . . ?
 C20 C21 H21 120.1 . . ?
 C20 C21 C22 119.7(3) . . ?
 C22 C21 H21 120.1 . . ?
 C21 C22 C23 118.6(3) . . ?
 C29 C22 C21 122.1(3) . . ?
 C29 C22 C23 119.4(3) . . ?
 C24 C23 C22 119.1(3) . . ?
 C24 C23 C26 123.3(3) . . ?
 C26 C23 C22 117.6(3) . . ?
 C23 C24 H24 119.3 . . ?
 C25 C24 C23 121.5(3) . . ?
 C25 C24 H24 119.3 . . ?
 C20 C25 H25 120.8 . . ?
 C24 C25 C20 118.5(3) . . ?
 C24 C25 H25 120.8 . . ?
 C23 C26 H26 119.1 . . ?
 C27 C26 C23 121.9(3) . . ?
 C27 C26 H26 119.1 . . ?
 C26 C27 H27 120.3 . . ?
 C26 C27 C28 119.3(3) . . ?
 C28 C27 H27 120.3 . . ?
 C27 C28 O7 120.9(3) . . ?
 C29 C28 O7 117.5(3) . . ?
 C29 C28 C27 121.5(3) . . ?
 C22 C29 H29 119.8 . . ?
 C28 C29 C22 120.4(3) . . ?
 C28 C29 H29 119.8 . . ?
 O7 C30 C31 112.1(3) . . ?
 O8 C30 O7 123.5(3) . . ?
 O8 C30 C31 124.4(3) . . ?
 C32 C31 C30 116.5(3) . . ?
 C36 C31 C30 123.0(3) . . ?
 C36 C31 C32 120.5(3) . . ?
 C31 C32 H32 120.6 . . ?
 C33 C32 C31 118.7(3) . . ?
 C33 C32 H32 120.6 . . ?
 C32 C33 O10 117.9(3) . . ?
 C32 C33 C34 122.6(3) . . ?
 C34 C33 O10 119.2(3) . . ?
 C33 C34 H34 121.5 . . ?
 C33 C34 C35 116.9(3) . . ?
 C35 C34 H34 121.5 . . ?
 C34 C35 O11 118.6(3) . . ?
 C36 C35 O11 118.0(3) . . ?
 C36 C35 C34 123.1(3) . . ?
 C31 C36 H36 120.9 . . ?
 C35 C36 C31 118.1(3) . . ?
 C35 C36 H36 120.9 . . ?
 N7 C37 O11 119.2(3) . . ?
 N7 C37 N8 127.9(3) . . ?
 N8 C37 O11 112.9(3) . . ?
 N8 C38 Cl3 116.4(3) . . ?
 N8 C38 N9 128.6(3) . . ?
 N9 C38 Cl3 115.0(3) . . ?
 O12 C39 N7 119.8(3) . . ?
 O12 C39 N9 113.0(3) . . ?
 N7 C39 N9 127.2(3) . . ?
 C41 C40 O12 117.1(3) . . ?
 C41 C40 C45 122.9(3) . . ?
 C45 C40 O12 119.9(3) . . ?
 C40 C41 H41 121.0 . . ?
 C40 C41 C42 117.9(3) . . ?
 C42 C41 H41 121.0 . . ?
 C41 C42 H42 119.0 . . ?
 C41 C42 C43 122.0(3) . . ?
 C43 C42 H42 119.0 . . ?
 C42 C43 H43 121.4 . . ?
 C44 C43 C42 117.2(3) . . ?
 C44 C43 H43 121.4 . . ?
 C43 C44 O9 117.5(3) . . ?
 C43 C44 C45 124.1(3) . . ?
 C45 C44 O9 118.3(3) . . ?
 C40 C45 H45 122.1 . . ?
 C44 C45 C40 115.9(3) . . ?
 C44 C45 H45 122.1 . . ?
 N4 C46 O9 113.5(3) . . ?
 N6 C46 O9 119.2(3) . . ?
 N6 C46 N4 127.2(3) . . ?
 N4 C47 Cl2 115.7(3) . . ?
 N4 C47 N5 128.4(3) . . ?
 N5 C47 Cl2 115.8(3) . . ?
 O10 C48 N5 113.1(3) . . ?
 N6 C48 O10 119.2(3) . . ?
 N6 C48 N5 127.7(3) . . ?

_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 0.002 0.000 0.498 1349.2 286.1 ?
 2 0.125 0.800 0.069 7.3 0.0 ?
 3 0.375 0.800 0.431 7.3 0.0 ?
 4 0.625 0.200 0.569 7.3 0.0 ?
 5 0.875 0.200 0.931 7.3 0.0 ?


_olex2_submission_special_instructions 'No special instructions were received'
