# Electronic Supplementary Material (ESI) for Molecular Systems Design & Engineering.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
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# Crystallographic Data Centre (CCDC).
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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data_ags_169_v_400k
_database_code_depnum_ccdc_archive 'CCDC 1571866'
_audit_update_record             
;
2017-08-31 deposited with the CCDC.
2017-10-09 downloaded from the CCDC.
;
_audit_creation_date             2015-08-26
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.08.17 svn.r3210 for OlexSys, GUI svn.r5083)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H84 N12'
_chemical_formula_sum            'C72 H84 N12'
_chemical_formula_weight         1117.51
_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'
N N 0.0061 0.0033 '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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   24.741(5)
_cell_length_b                   24.741(5)
_cell_length_c                   19.826(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     10510(5)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    5654
_cell_measurement_temperature    400(2)
_cell_measurement_theta_max      20.497
_cell_measurement_theta_min      2.717
_shelx_estimated_absorpt_T_max   0.998
_shelx_estimated_absorpt_T_min   0.991
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8277
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0810 before and 0.0722 after correction.
The Ratio of minimum to maximum transmission is 0.8277.
The λ/2 correction factor is 0.0000.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.059
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3600
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.025
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26136
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        20.800
_diffrn_reflns_theta_max         20.823
_diffrn_reflns_theta_min         1.646
_diffrn_ambient_temperature      400(2)
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_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                2137
_reflns_number_total             2458
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.133
_refine_diff_density_rms         0.040
_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     254
_refine_ls_number_reflns         2458
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0538
_refine_ls_restrained_S_all      1.075
_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)+(0.0950P)²+7.1601P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1420
_refine_ls_wR_factor_ref         0.1513
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.517(3) 0.483(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3.a Ternary CH refined with riding coordinates:
 C10(H10), C15(H15), C16(H16), C21(H21)
3.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C17(H17A,
 H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C22(H22), C24(H24)
;
_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
N1 N 0.49584(17) 0.62095(16) 0.56686(19) 0.0692(10) Uani 1 1 d . . . . .
N2 N 0.38296(18) 0.49897(17) 0.55691(19) 0.0710(10) Uani 1 1 d . . . . .
N3 N 0.57814(16) 0.86462(18) 0.32254(17) 0.0673(9) Uani 1 1 d . . . . .
N4 N 0.48781(17) 0.80370(15) 0.22126(18) 0.0680(10) Uani 1 1 d . . . . .
C1 C 0.5156(2) 0.7054(2) 0.4932(2) 0.0690(12) Uani 1 1 d . . . . .
C2 C 0.5379(2) 0.7304(2) 0.4297(2) 0.0733(13) Uani 1 1 d . . . . .
H2 H 0.5461 0.7074 0.3985 0.088 Uiso 1 1 calc R . . . .
C3 C 0.5481(2) 0.7889(2) 0.4118(2) 0.0672(12) Uani 1 1 d . . . . .
C4 C 0.5348(2) 0.8221(2) 0.4577(2) 0.0713(12) Uani 1 1 d . . . . .
H4 H 0.5416 0.8615 0.4465 0.086 Uiso 1 1 calc R . . . .
C5 C 0.5116(2) 0.7976(2) 0.5200(2) 0.0670(12) Uani 1 1 d . . . . .
C6 C 0.5024(2) 0.7400(2) 0.5373(2) 0.0725(12) Uani 1 1 d . . . . .
H6 H 0.4869 0.7240 0.5799 0.087 Uiso 1 1 calc R . . . .
C7 C 0.5077(2) 0.6437(2) 0.5097(3) 0.0760(13) Uani 1 1 d . . . . .
H7 H 0.5119 0.6207 0.4751 0.091 Uiso 1 1 calc R . . . .
C8 C 0.5706(2) 0.8136(2) 0.3424(2) 0.0697(12) Uani 1 1 d . . . . .
H8 H 0.5794 0.7899 0.3129 0.084 Uiso 1 1 calc R . . . .
C9 C 0.4958(2) 0.8327(2) 0.5700(2) 0.0758(13) Uani 1 1 d . . . . .
H9 H 0.4816 0.8154 0.6125 0.091 Uiso 1 1 calc R . . . .
C10 C 0.49363(19) 0.56175(18) 0.5794(2) 0.0626(11) Uani 1 1 d . . . . .
H10 H 0.4993 0.5462 0.5361 0.075 Uiso 1 1 calc R . . . .
C11 C 0.5462(2) 0.5714(2) 0.6246(3) 0.0786(13) Uani 1 1 d . . . . .
H11A H 0.5436 0.5899 0.6667 0.094 Uiso 1 1 calc R . . . .
H11B H 0.5856 0.6001 0.6033 0.094 Uiso 1 1 calc R . . . .
C12 C 0.5446(3) 0.5110(3) 0.6391(3) 0.1020(19) Uani 1 1 d . . . . .
H12A H 0.5505 0.4941 0.5974 0.122 Uiso 1 1 calc R . . . .
H12B H 0.5785 0.5187 0.6693 0.122 Uiso 1 1 calc R . . . .
C13 C 0.4846(3) 0.4653(3) 0.6700(3) 0.1044(18) Uani 1 1 d . . . . .
H13A H 0.4810 0.4804 0.7139 0.125 Uiso 1 1 calc R . . . .
H13B H 0.4841 0.4262 0.6766 0.125 Uiso 1 1 calc R . . . .
C14 C 0.4293(2) 0.4537(2) 0.6269(3) 0.0808(14) Uani 1 1 d . . . . .
H14A H 0.4289 0.4316 0.5864 0.097 Uiso 1 1 calc R . . . .
H14B H 0.3911 0.4273 0.6516 0.097 Uiso 1 1 calc R . . . .
C15 C 0.43039(19) 0.5135(2) 0.6072(2) 0.0659(12) Uani 1 1 d . . . . .
H15 H 0.4210 0.5308 0.6470 0.079 Uiso 1 1 calc R . . . .
C16 C 0.59416(19) 0.8809(2) 0.2514(2) 0.0662(11) Uani 1 1 d . . . . .
H16 H 0.6088 0.8540 0.2320 0.079 Uiso 1 1 calc R . . . .
C17 C 0.6448(2) 0.9485(2) 0.2446(3) 0.0880(15) Uani 1 1 d . . . . .
H17A H 0.6826 0.9544 0.2660 0.106 Uiso 1 1 calc R . . . .
H17B H 0.6319 0.9747 0.2677 0.106 Uiso 1 1 calc R . . . .
C18 C 0.6584(3) 0.9685(3) 0.1708(3) 0.124(2) Uani 1 1 d . . . . .
H18A H 0.6887 1.0128 0.1686 0.148 Uiso 1 1 calc R . . . .
H18B H 0.6766 0.9461 0.1492 0.148 Uiso 1 1 calc R . . . .
C19 C 0.6006(3) 0.9561(3) 0.1332(3) 0.117(2) Uani 1 1 d . . . . .
H19A H 0.6106 0.9662 0.0859 0.141 Uiso 1 1 calc R . . . .
H19B H 0.5853 0.9825 0.1509 0.141 Uiso 1 1 calc R . . . .
C20 C 0.5488(2) 0.8860(3) 0.1403(2) 0.0914(15) Uani 1 1 d . . . . .
H20A H 0.5110 0.8790 0.1178 0.110 Uiso 1 1 calc R . . . .
H20B H 0.5626 0.8595 0.1194 0.110 Uiso 1 1 calc R . . . .
C21 C 0.53601(19) 0.87023(19) 0.2146(2) 0.0650(11) Uani 1 1 d . . . . .
H21 H 0.5207 0.8962 0.2350 0.078 Uiso 1 1 calc R . . . .
C22 C 0.4355(2) 0.79174(19) 0.2441(2) 0.0676(11) Uani 1 1 d . . . . .
H22 H 0.4294 0.8246 0.2564 0.081 Uiso 1 1 calc R . . . .
C23 C 0.38382(18) 0.72741(18) 0.2517(2) 0.0588(10) Uani 1 1 d . . . . .
C24 C 0.39292(18) 0.6762(2) 0.2527(2) 0.0640(11) Uani 1 1 d . . . . .
H24 H 0.4334 0.6829 0.2542 0.077 Uiso 1 1 calc R . . . .


_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
N1 C7 1.233(6) . ?
N1 C10 1.460(5) . ?
N2 C9 1.238(5) 3_565 ?
N2 C15 1.442(5) . ?
N3 C8 1.243(5) . ?
N3 C16 1.466(5) . ?
N4 C21 1.479(5) . ?
N4 C22 1.259(5) . ?
C1 C2 1.390(7) . ?
C1 C6 1.373(6) . ?
C1 C7 1.476(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.384(6) . ?
C3 C4 1.373(6) . ?
C3 C8 1.494(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.369(6) . ?
C5 C6 1.368(6) . ?
C5 C9 1.493(6) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 N2 1.238(5) 2_665 ?
C9 H9 0.9300 . ?
C10 H10 0.9800 . ?
C10 C11 1.497(6) . ?
C10 C15 1.519(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.500(7) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.476(7) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.515(7) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.515(6) . ?
C15 H15 0.9800 . ?
C16 H16 0.9800 . ?
C16 C17 1.514(6) . ?
C16 C21 1.515(6) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.528(7) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.502(9) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.563(8) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.516(5) . ?
C21 H21 0.9800 . ?
C22 H22 0.9300 . ?
C22 C23 1.468(6) . ?
C23 C24 1.372(5) 2_665 ?
C23 C24 1.393(6) . ?
C24 C23 1.372(5) 3_565 ?
C24 H24 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
C7 N1 C10 119.7(4) . . ?
C9 N2 C15 120.4(4) 3_565 . ?
C8 N3 C16 117.8(4) . . ?
C22 N4 C21 117.1(4) . . ?
C2 C1 C7 118.7(4) . . ?
C6 C1 C2 117.7(4) . . ?
C6 C1 C7 123.7(4) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 C1 121.5(4) . . ?
C3 C2 H2 119.3 . . ?
C2 C3 C8 120.0(4) . . ?
C4 C3 C2 118.8(4) . . ?
C4 C3 C8 121.1(4) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.4(4) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C9 121.0(4) . . ?
C6 C5 C4 120.2(4) . . ?
C6 C5 C9 118.8(4) . . ?
C1 C6 H6 119.3 . . ?
C5 C6 C1 121.4(4) . . ?
C5 C6 H6 119.3 . . ?
N1 C7 C1 123.6(4) . . ?
N1 C7 H7 118.2 . . ?
C1 C7 H7 118.2 . . ?
N3 C8 C3 122.9(4) . . ?
N3 C8 H8 118.5 . . ?
C3 C8 H8 118.5 . . ?
N2 C9 C5 122.2(4) 2_665 . ?
N2 C9 H9 118.9 2_665 . ?
C5 C9 H9 118.9 . . ?
N1 C10 H10 107.6 . . ?
N1 C10 C11 110.4(3) . . ?
N1 C10 C15 111.0(3) . . ?
C11 C10 H10 107.6 . . ?
C11 C10 C15 112.3(4) . . ?
C15 C10 H10 107.6 . . ?
C10 C11 H11A 109.3 . . ?
C10 C11 H11B 109.3 . . ?
C10 C11 C12 111.5(4) . . ?
H11A C11 H11B 108.0 . . ?
C12 C11 H11A 109.3 . . ?
C12 C11 H11B 109.3 . . ?
C11 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C13 C12 C11 111.1(5) . . ?
C13 C12 H12A 109.4 . . ?
C13 C12 H12B 109.4 . . ?
C12 C13 H13A 109.2 . . ?
C12 C13 H13B 109.2 . . ?
C12 C13 C14 112.2(4) . . ?
H13A C13 H13B 107.9 . . ?
C14 C13 H13A 109.2 . . ?
C14 C13 H13B 109.2 . . ?
C13 C14 H14A 109.0 . . ?
C13 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
C15 C14 C13 112.8(4) . . ?
C15 C14 H14A 109.0 . . ?
C15 C14 H14B 109.0 . . ?
N2 C15 C10 109.6(4) . . ?
N2 C15 C14 108.7(4) . . ?
N2 C15 H15 108.9 . . ?
C10 C15 H15 108.9 . . ?
C14 C15 C10 111.7(4) . . ?
C14 C15 H15 108.9 . . ?
N3 C16 H16 109.5 . . ?
N3 C16 C17 110.5(4) . . ?
N3 C16 C21 108.2(3) . . ?
C17 C16 H16 109.5 . . ?
C17 C16 C21 109.7(4) . . ?
C21 C16 H16 109.5 . . ?
C16 C17 H17A 109.3 . . ?
C16 C17 H17B 109.3 . . ?
C16 C17 C18 111.7(4) . . ?
H17A C17 H17B 107.9 . . ?
C18 C17 H17A 109.3 . . ?
C18 C17 H17B 109.3 . . ?
C17 C18 H18A 109.2 . . ?
C17 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
C19 C18 C17 112.0(5) . . ?
C19 C18 H18A 109.2 . . ?
C19 C18 H18B 109.2 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 C20 110.6(5) . . ?
H19A C19 H19B 108.1 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C19 C20 H20A 109.9 . . ?
C19 C20 H20B 109.9 . . ?
H20A C20 H20B 108.3 . . ?
C21 C20 C19 108.9(4) . . ?
C21 C20 H20A 109.9 . . ?
C21 C20 H20B 109.9 . . ?
N4 C21 C16 108.5(3) . . ?
N4 C21 C20 108.8(3) . . ?
N4 C21 H21 109.4 . . ?
C16 C21 C20 111.4(4) . . ?
C16 C21 H21 109.4 . . ?
C20 C21 H21 109.4 . . ?
N4 C22 H22 119.1 . . ?
N4 C22 C23 121.8(4) . . ?
C23 C22 H22 119.1 . . ?
C24 C23 C22 118.8(4) 2_665 . ?
C24 C23 C22 122.6(4) . . ?
C24 C23 C24 118.4(4) 2_665 . ?
C23 C24 C23 121.5(4) 3_565 . ?
C23 C24 H24 119.2 . . ?
C23 C24 H24 119.2 3_565 . ?

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
N1 C10 C11 C12 179.3(4) . . . . ?
N1 C10 C15 N2 65.1(4) . . . . ?
N1 C10 C15 C14 -174.5(4) . . . . ?
N3 C16 C17 C18 -174.9(5) . . . . ?
N3 C16 C21 N4 -60.2(4) . . . . ?
N3 C16 C21 C20 -180.0(4) . . . . ?
N4 C22 C23 C24 18.4(7) . . . . ?
N4 C22 C23 C24 -156.6(4) . . . 2_665 ?
C1 C2 C3 C4 -1.1(7) . . . . ?
C1 C2 C3 C8 -178.5(4) . . . . ?
C2 C1 C6 C5 -0.9(7) . . . . ?
C2 C1 C7 N1 170.6(5) . . . . ?
C2 C3 C4 C5 -0.3(6) . . . . ?
C2 C3 C8 N3 176.9(5) . . . . ?
C3 C4 C5 C6 1.1(7) . . . . ?
C3 C4 C5 C9 -178.9(4) . . . . ?
C4 C3 C8 N3 -0.5(7) . . . . ?
C4 C5 C6 C1 -0.4(7) . . . . ?
C4 C5 C9 N2 2.3(7) . . . 2_665 ?
C6 C1 C2 C3 1.7(7) . . . . ?
C6 C1 C7 N1 -9.0(7) . . . . ?
C6 C5 C9 N2 -177.6(5) . . . 2_665 ?
C7 N1 C10 C11 112.7(5) . . . . ?
C7 N1 C10 C15 -122.1(5) . . . . ?
C7 C1 C2 C3 -178.0(4) . . . . ?
C7 C1 C6 C5 178.8(5) . . . . ?
C8 N3 C16 C17 -137.2(4) . . . . ?
C8 N3 C16 C21 102.6(4) . . . . ?
C8 C3 C4 C5 177.1(4) . . . . ?
C9 N2 C15 C10 -124.9(5) 3_565 . . . ?
C9 N2 C15 C14 112.8(5) 3_565 . . . ?
C9 C5 C6 C1 179.5(4) . . . . ?
C10 N1 C7 C1 -175.3(4) . . . . ?
C10 C11 C12 C13 -57.5(6) . . . . ?
C11 C10 C15 N2 -170.8(4) . . . . ?
C11 C10 C15 C14 -50.3(5) . . . . ?
C11 C12 C13 C14 55.9(7) . . . . ?
C12 C13 C14 C15 -52.1(7) . . . . ?
C13 C14 C15 N2 169.6(4) . . . . ?
C13 C14 C15 C10 48.6(6) . . . . ?
C15 C10 C11 C12 54.8(5) . . . . ?
C16 N3 C8 C3 -173.8(4) . . . . ?
C16 C17 C18 C19 54.7(7) . . . . ?
C17 C16 C21 N4 179.2(3) . . . . ?
C17 C16 C21 C20 59.4(5) . . . . ?
C17 C18 C19 C20 -54.5(8) . . . . ?
C18 C19 C20 C21 56.6(7) . . . . ?
C19 C20 C21 N4 -179.0(4) . . . . ?
C19 C20 C21 C16 -59.4(6) . . . . ?
C21 N4 C22 C23 178.9(4) . . . . ?
C21 C16 C17 C18 -55.6(6) . . . . ?
C22 N4 C21 C16 126.3(4) . . . . ?
C22 N4 C21 C20 -112.4(5) . . . . ?
C22 C23 C24 C23 -172.0(3) . . . 3_565 ?
C24 C23 C24 C23 3.0(9) 2_665 . . 3_565 ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.517(3)
2 0.483(3)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ags_169_v_100k_solvate
_database_code_depnum_ccdc_archive 'CCDC 1571867'
_audit_update_record             
;
2017-08-31 deposited with the CCDC.
2017-10-09 downloaded from the CCDC.
;
_audit_creation_date             2015-08-28
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.08.17 svn.r3210 for OlexSys, GUI svn.r5083)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C72 H84 N12, 0.77(C H2 Cl2), 0.32(C H4 O), 1.57(H2 O)'
_chemical_formula_sum            'C73.10 H89.96 Cl1.55 N12 O1.89'
_chemical_formula_weight         1221.97
_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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   24.4830(11)
_cell_length_b                   24.4830(11)
_cell_length_c                   19.6123(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     10180.9(10)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    9973
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      26.200
_cell_measurement_theta_min      2.745
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.132
_exptl_absorpt_correction_T_max  0.9925
_exptl_absorpt_correction_T_min  0.7092
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1165 before and 0.0710 after correction.
The Ratio of minimum to maximum transmission is 0.7146.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3924
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.132
_exptl_crystal_size_min          0.025
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            31027
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.368
_diffrn_reflns_theta_min         1.414
_diffrn_ambient_temperature      100.0
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_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                3961
_reflns_number_total             4632
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXD (Sheldrick, 2008)'
_refine_diff_density_max         0.598
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4632
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0608
_refine_ls_restrained_S_all      1.124
_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)+(0.0960P)²+10.7810P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1563
_refine_ls_wR_factor_ref         0.1666
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5121(19) 0.4879(19)
2. 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
3. Uiso/Uaniso restraints and constraints
Uanis(C25) \\sim Ueq, Uanis(Cl1) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 Cl1, C25
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 O1, C26
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Sof(C25)=Sof(H25A)=Sof(H25B)=0.33333*FVAR(2)
 Sof(Cl1)=0.66667*FVAR(2)
 Sof(O1)=Sof(H1)=FVAR(2)
 Sof(H26B)=Sof(H26C)=Sof(H26A)=0.33333*FVAR(4)
 Sof(C26)=FVAR(3)
 Fixed X: H26B(0.63531) H26C(0.686629) H26A(0.69773)
 Fixed Y: H26B(0.29229) H26C(0.360241) H26A(0.32979)
 Fixed Z: H26B(0.434009) H26C(0.456889) H26A(0.391881)
6.a Ternary CH refined with riding coordinates:
 C13(H13), C24(H24), C18(H18), C19(H19)
6.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C17(H17A,H17B), C15(H15A,H15B), C21(H21A,H21B), C20(H20A,
 H20B), C23(H23A,H23B), C22(H22A,H22B), C16(H16A,H16B), C25(H25A,H25B)
6.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C10(H10), C2(H2), C6(H6), C7(H7), C9(H9), C4(H4), C8(H8)
6.d Tetrahedral OH refined with riding coordinates:
 O1(H1)
;
_atom_sites_solution_hydrogens   mixed
_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
N2 N 0.50055(11) 0.37817(11) 0.43084(12) 0.0271(5) Uani 1 1 d . . . . .
N3 N 0.41794(11) 0.13029(11) 0.67921(11) 0.0269(5) Uani 1 1 d . . . . .
C11 C 0.61608(13) 0.27155(13) 0.74857(14) 0.0284(6) Uani 1 1 d . . . . .
N1 N 0.61505(11) 0.50187(10) 0.44399(12) 0.0269(5) Uani 1 1 d . . . . .
C1 C 0.47799(13) 0.29132(13) 0.50602(15) 0.0284(6) Uani 1 1 d . . . . .
C12 C 0.56386(13) 0.20613(13) 0.75619(14) 0.0274(6) Uani 1 1 d . . . . .
H12 H 0.5702 0.1723 0.7430 0.033 Uiso 1 1 calc R . . . .
C14 C 0.44973(12) 0.42954(13) 0.37440(15) 0.0291(6) Uani 1 1 d . . . . .
H14A H 0.4088 0.3981 0.3945 0.035 Uiso 1 1 calc R . . . .
H14B H 0.4540 0.4134 0.3296 0.035 Uiso 1 1 calc R . . . .
N4 N 0.51116(11) 0.19401(10) 0.77972(12) 0.0279(5) Uani 1 1 d . . . . .
C10 C 0.60536(13) 0.32241(13) 0.74782(14) 0.0283(6) Uani 1 1 d . . . . .
H10 H 0.5633 0.3149 0.7468 0.034 Uiso 1 1 calc R . . . .
C17 C 0.56833(13) 0.54914(13) 0.37434(15) 0.0292(6) Uani 1 1 d . . . . .
H17A H 0.5702 0.5715 0.4171 0.035 Uiso 1 1 calc R . . . .
H17B H 0.6074 0.5763 0.3484 0.035 Uiso 1 1 calc R . . . .
C3 C 0.48117(14) 0.19698(13) 0.47709(15) 0.0295(6) Uani 1 1 d . . . . .
C13 C 0.50282(13) 0.43801(12) 0.42070(14) 0.0257(6) Uani 1 1 d . . . . .
H13 H 0.4968 0.4530 0.4660 0.031 Uiso 1 1 calc R . . . .
C2 C 0.49032(14) 0.25587(14) 0.45940(14) 0.0284(6) Uani 1 1 d . . . . .
H2 H 0.5051 0.2722 0.4151 0.034 Uiso 1 1 calc R . . . .
C6 C 0.45666(14) 0.26656(14) 0.57096(14) 0.0299(6) Uani 1 1 d . . . . .
H6 H 0.4493 0.2908 0.6036 0.036 Uiso 1 1 calc R . . . .
C15 C 0.45062(15) 0.49203(15) 0.36428(17) 0.0370(7) Uani 1 1 d . . . . .
H15A H 0.4153 0.4853 0.3341 0.044 Uiso 1 1 calc R . . . .
H15B H 0.4449 0.5075 0.4088 0.044 Uiso 1 1 calc R . . . .
C21 C 0.34029(14) 0.02616(15) 0.83399(16) 0.0395(7) Uani 1 1 d . . . . .
H21A H 0.3208 0.0488 0.8557 0.047 Uiso 1 1 calc R . . . .
H21B H 0.3099 -0.0196 0.8372 0.047 Uiso 1 1 calc R . . . .
C7 C 0.48668(14) 0.35403(13) 0.48948(15) 0.0292(6) Uani 1 1 d . . . . .
H7 H 0.4815 0.3774 0.5250 0.035 Uiso 1 1 calc R . . . .
C24 C 0.46324(13) 0.12717(13) 0.78770(13) 0.0270(6) Uani 1 1 d . . . . .
H24 H 0.4791 0.1005 0.7666 0.032 Uiso 1 1 calc R . . . .
C9 C 0.42450(13) 0.18266(13) 0.65865(15) 0.0281(6) Uani 1 1 d . . . . .
H9 H 0.4153 0.2071 0.6892 0.034 Uiso 1 1 calc R . . . .
C4 C 0.45878(14) 0.17257(14) 0.54167(14) 0.0300(6) Uani 1 1 d . . . . .
H4 H 0.4522 0.1321 0.5534 0.036 Uiso 1 1 calc R . . . .
C5 C 0.44590(13) 0.20659(13) 0.58898(14) 0.0285(6) Uani 1 1 d . . . . .
C20 C 0.35311(14) 0.04508(14) 0.75914(14) 0.0320(6) Uani 1 1 d . . . . .
H20A H 0.3134 0.0369 0.7369 0.038 Uiso 1 1 calc R . . . .
H20B H 0.3679 0.0189 0.7360 0.038 Uiso 1 1 calc R . . . .
C23 C 0.45098(15) 0.11126(15) 0.86348(15) 0.0347(7) Uani 1 1 d . . . . .
H23A H 0.4365 0.1383 0.8851 0.042 Uiso 1 1 calc R . . . .
H23B H 0.4905 0.1195 0.8861 0.042 Uiso 1 1 calc R . . . .
C22 C 0.40018(16) 0.04105(16) 0.87231(16) 0.0414(8) Uani 1 1 d . . . . .
H22A H 0.4166 0.0141 0.8549 0.050 Uiso 1 1 calc R . . . .
H22B H 0.3905 0.0316 0.9214 0.050 Uiso 1 1 calc R . . . .
C18 C 0.56685(13) 0.48749(13) 0.39265(13) 0.0260(6) Uani 1 1 d . . . . .
H18 H 0.5767 0.4704 0.3511 0.031 Uiso 1 1 calc R . . . .
C8 C 0.49740(14) 0.16159(14) 0.42731(14) 0.0296(6) Uani 1 1 d . . . . .
H8 H 0.5074 0.1764 0.3817 0.035 Uiso 1 1 calc R . . . .
C19 C 0.40275(13) 0.11479(12) 0.75102(13) 0.0252(6) Uani 1 1 d . . . . .
H19 H 0.3868 0.1418 0.7711 0.030 Uiso 1 1 calc R . . . .
C16 C 0.51268(14) 0.54083(15) 0.33285(16) 0.0350(7) Uani 1 1 d . . . . .
H16A H 0.5158 0.5276 0.2860 0.042 Uiso 1 1 calc R . . . .
H16B H 0.5137 0.5817 0.3298 0.042 Uiso 1 1 calc R . . . .
Cl1 Cl 0.61796(16) 0.2542(2) 0.56259(16) 0.1256(16) Uani 0.517(5) 1 d . U . . .
O1 O 0.6377(2) 0.3590(2) 0.3774(3) 0.0706(18) Uani 0.631(8) 1 d . U . . .
H1 H 0.6045 0.3298 0.3602 0.106 Uiso 0.631(8) 1 calc R . . . .
C25 C 0.6667 0.3333 0.5709(6) 0.139(4) Uani 0.775(7) 3 d S TU P . .
H25A H 0.7007 0.3464 0.5366 0.167 Uiso 0.258(2) 1 calc R . . . .
H25B H 0.6867 0.3410 0.6164 0.167 Uiso 0.258(2) 1 calc R . . . .
C26 C 0.6667 0.3333 0.4172(18) 0.086(5) Uani 0.32(2) 3 d S TU P . .
H26B H 0.6353 0.2923 0.4340 0.128 Uiso 0.036(2) 1 d R . . A -1
H26C H 0.6866 0.3602 0.4569 0.128 Uiso 0.036(2) 1 d R . . A -1
H26A H 0.6977 0.3298 0.3919 0.128 Uiso 0.036(2) 1 d R . . 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
N2 C13 1.452(3) . ?
N2 C7 1.260(4) . ?
N3 C9 1.275(4) . ?
N3 C19 1.458(3) . ?
C11 C12 1.475(4) . ?
C11 C10 1.395(4) . ?
C11 C10 1.388(4) 2_655 ?
N1 C18 1.454(3) . ?
N1 C8 1.238(4) 3_665 ?
C1 C2 1.394(4) . ?
C1 C6 1.395(4) . ?
C1 C7 1.477(4) . ?
C12 H12 0.9500 . ?
C12 N4 1.258(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C13 1.512(4) . ?
C14 C15 1.532(4) . ?
N4 C24 1.469(3) . ?
C10 C11 1.388(4) 3_665 ?
C10 H10 0.9500 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.534(4) . ?
C17 C16 1.511(4) . ?
C3 C2 1.388(4) . ?
C3 C4 1.391(4) . ?
C3 C8 1.485(4) . ?
C13 H13 1.0000 . ?
C13 C18 1.526(4) . ?
C2 H2 0.9500 . ?
C6 H6 0.9500 . ?
C6 C5 1.401(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.517(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C20 1.524(4) . ?
C21 C22 1.521(5) . ?
C7 H7 0.9500 . ?
C24 H24 1.0000 . ?
C24 C23 1.528(4) . ?
C24 C19 1.534(4) . ?
C9 H9 0.9500 . ?
C9 C5 1.476(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.384(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C19 1.530(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C22 1.547(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C18 H18 1.0000 . ?
C8 N1 1.238(4) 2_655 ?
C8 H8 0.9500 . ?
C19 H19 1.0000 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
Cl1 C25 1.700(5) . ?
O1 H1 0.8400 . ?
O1 C26 1.40(2) . ?
C25 Cl1 1.700(5) 3_665 ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26B 0.968(12) . ?
C26 H26C 0.98(3) . ?
C26 H26A 0.948(19) . ?

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
C7 N2 C13 117.6(2) . . ?
C9 N3 C19 117.1(2) . . ?
C10 C11 C12 121.5(3) . . ?
C10 C11 C12 118.9(3) 2_655 . ?
C10 C11 C10 119.3(3) 2_655 . ?
C8 N1 C18 119.0(2) 3_665 . ?
C2 C1 C6 118.6(3) . . ?
C2 C1 C7 122.7(3) . . ?
C6 C1 C7 118.7(3) . . ?
C11 C12 H12 119.2 . . ?
N4 C12 C11 121.6(3) . . ?
N4 C12 H12 119.2 . . ?
H14A C14 H14B 108.0 . . ?
C13 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
C13 C14 C15 111.0(2) . . ?
C15 C14 H14A 109.4 . . ?
C15 C14 H14B 109.4 . . ?
C12 N4 C24 117.1(2) . . ?
C11 C10 C11 120.6(3) 3_665 . ?
C11 C10 H10 119.7 3_665 . ?
C11 C10 H10 119.7 . . ?
H17A C17 H17B 107.6 . . ?
C18 C17 H17A 108.6 . . ?
C18 C17 H17B 108.6 . . ?
C16 C17 H17A 108.6 . . ?
C16 C17 H17B 108.6 . . ?
C16 C17 C18 114.7(2) . . ?
C2 C3 C4 119.9(3) . . ?
C2 C3 C8 119.4(3) . . ?
C4 C3 C8 120.7(3) . . ?
N2 C13 C14 110.3(2) . . ?
N2 C13 H13 108.1 . . ?
N2 C13 C18 110.9(2) . . ?
C14 C13 H13 108.1 . . ?
C14 C13 C18 111.3(2) . . ?
C18 C13 H13 108.1 . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.7(3) . . ?
C3 C2 H2 119.7 . . ?
C1 C6 H6 119.4 . . ?
C1 C6 C5 121.3(3) . . ?
C5 C6 H6 119.4 . . ?
C14 C15 H15A 109.6 . . ?
C14 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
C16 C15 C14 110.4(3) . . ?
C16 C15 H15A 109.6 . . ?
C16 C15 H15B 109.6 . . ?
H21A C21 H21B 107.9 . . ?
C20 C21 H21A 109.2 . . ?
C20 C21 H21B 109.2 . . ?
C22 C21 H21A 109.2 . . ?
C22 C21 H21B 109.2 . . ?
C22 C21 C20 112.1(2) . . ?
N2 C7 C1 123.6(3) . . ?
N2 C7 H7 118.2 . . ?
C1 C7 H7 118.2 . . ?
N4 C24 H24 109.1 . . ?
N4 C24 C23 109.5(2) . . ?
N4 C24 C19 108.9(2) . . ?
C23 C24 H24 109.1 . . ?
C23 C24 C19 111.0(2) . . ?
C19 C24 H24 109.1 . . ?
N3 C9 H9 118.9 . . ?
N3 C9 C5 122.2(3) . . ?
C5 C9 H9 118.9 . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.7(3) . . ?
C5 C4 H4 119.6 . . ?
C6 C5 C9 119.5(3) . . ?
C4 C5 C6 118.8(3) . . ?
C4 C5 C9 121.6(3) . . ?
C21 C20 H20A 109.3 . . ?
C21 C20 H20B 109.3 . . ?
C21 C20 C19 111.5(2) . . ?
H20A C20 H20B 108.0 . . ?
C19 C20 H20A 109.3 . . ?
C19 C20 H20B 109.3 . . ?
C24 C23 H23A 109.7 . . ?
C24 C23 H23B 109.7 . . ?
C24 C23 C22 109.8(2) . . ?
H23A C23 H23B 108.2 . . ?
C22 C23 H23A 109.7 . . ?
C22 C23 H23B 109.7 . . ?
C21 C22 C23 110.7(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
N1 C18 C17 107.9(2) . . ?
N1 C18 C13 109.3(2) . . ?
N1 C18 H18 109.2 . . ?
C17 C18 H18 109.2 . . ?
C13 C18 C17 112.0(2) . . ?
C13 C18 H18 109.2 . . ?
N1 C8 C3 121.4(3) 2_655 . ?
N1 C8 H8 119.3 2_655 . ?
C3 C8 H8 119.3 . . ?
N3 C19 C24 107.8(2) . . ?
N3 C19 C20 110.4(2) . . ?
N3 C19 H19 110.0 . . ?
C24 C19 H19 110.0 . . ?
C20 C19 C24 108.7(2) . . ?
C20 C19 H19 110.0 . . ?
C17 C16 C15 111.6(2) . . ?
C17 C16 H16A 109.3 . . ?
C17 C16 H16B 109.3 . . ?
C15 C16 H16A 109.3 . . ?
C15 C16 H16B 109.3 . . ?
H16A C16 H16B 108.0 . . ?
C26 O1 H1 109.5 . . ?
Cl1 C25 Cl1 119.10(14) . 3_665 ?
Cl1 C25 H25A 107.5 . . ?
Cl1 C25 H25A 107.5 3_665 . ?
Cl1 C25 H25B 107.5 . . ?
Cl1 C25 H25B 107.5 3_665 . ?
H25A C25 H25B 107.0 . . ?
O1 C26 H26B 109.9(8) . . ?
O1 C26 H26C 109.6(4) . . ?
O1 C26 H26A 111(3) . . ?
H26B C26 H26C 107(3) . . ?
H26B C26 H26A 109.9(6) . . ?
H26C C26 H26A 109.0(9) . . ?

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
N2 C13 C18 N1 -66.6(3) . . . . ?
N2 C13 C18 C17 174.0(2) . . . . ?
N3 C9 C5 C6 -175.3(3) . . . . ?
N3 C9 C5 C4 1.3(4) . . . . ?
C11 C12 N4 C24 -177.6(2) . . . . ?
C1 C6 C5 C9 178.8(3) . . . . ?
C1 C6 C5 C4 2.1(4) . . . . ?
C12 C11 C10 C11 172.48(18) . . . 3_665 ?
C12 N4 C24 C23 111.9(3) . . . . ?
C12 N4 C24 C19 -126.6(3) . . . . ?
C14 C13 C18 N1 170.2(2) . . . . ?
C14 C13 C18 C17 50.8(3) . . . . ?
C14 C15 C16 C17 -54.9(4) . . . . ?
N4 C24 C23 C22 179.6(2) . . . . ?
N4 C24 C19 N3 60.0(3) . . . . ?
N4 C24 C19 C20 179.7(2) . . . . ?
C10 C11 C12 N4 -18.9(4) . . . . ?
C10 C11 C12 N4 155.7(3) 2_655 . . . ?
C10 C11 C10 C11 -2.1(6) 2_655 . . 3_665 ?
C3 C4 C5 C6 -0.9(4) . . . . ?
C3 C4 C5 C9 -177.6(3) . . . . ?
C13 N2 C7 C1 175.3(3) . . . . ?
C13 C14 C15 C16 59.6(3) . . . . ?
C2 C1 C6 C5 -1.8(4) . . . . ?
C2 C1 C7 N2 6.3(5) . . . . ?
C2 C3 C4 C5 -0.5(4) . . . . ?
C2 C3 C8 N1 170.1(3) . . . 2_655 ?
C6 C1 C2 C3 0.4(4) . . . . ?
C6 C1 C7 N2 -173.8(3) . . . . ?
C15 C14 C13 N2 178.9(2) . . . . ?
C15 C14 C13 C18 -57.6(3) . . . . ?
C21 C20 C19 N3 175.2(2) . . . . ?
C21 C20 C19 C24 57.1(3) . . . . ?
C7 N2 C13 C14 -112.0(3) . . . . ?
C7 N2 C13 C18 124.2(3) . . . . ?
C7 C1 C2 C3 -179.7(3) . . . . ?
C7 C1 C6 C5 178.2(3) . . . . ?
C24 C23 C22 C21 -55.6(4) . . . . ?
C9 N3 C19 C24 -102.7(3) . . . . ?
C9 N3 C19 C20 138.6(3) . . . . ?
C4 C3 C2 C1 0.8(4) . . . . ?
C4 C3 C8 N1 -8.0(4) . . . 2_655 ?
C20 C21 C22 C23 54.2(4) . . . . ?
C23 C24 C19 N3 -179.4(2) . . . . ?
C23 C24 C19 C20 -59.7(3) . . . . ?
C22 C21 C20 C19 -55.6(4) . . . . ?
C18 C17 C16 C15 49.8(4) . . . . ?
C8 N1 C18 C17 -106.1(3) 3_665 . . . ?
C8 N1 C18 C13 132.0(3) 3_665 . . . ?
C8 C3 C2 C1 -177.3(3) . . . . ?
C8 C3 C4 C5 177.5(3) . . . . ?
C19 N3 C9 C5 173.9(2) . . . . ?
C19 C24 C23 C22 59.3(3) . . . . ?
C16 C17 C18 N1 -167.8(2) . . . . ?
C16 C17 C18 C13 -47.6(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.5121(19)
2 0.4879(19)

