# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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. 
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data_L1
_database_code_depnum_ccdc_archive 'CCDC 1818940'
_audit_update_record             
;
2018-01-23 deposited with the CCDC.
2018-07-04 downloaded from the CCDC.
;
_audit_creation_date             2016-06-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H36 N4, C7 H8'
_chemical_formula_sum            'C47 H44 N4'
_chemical_formula_weight         664.86
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.259(3)
_cell_length_b                   10.267(5)
_cell_length_c                   14.832(8)
_cell_angle_alpha                94.749(17)
_cell_angle_beta                 94.10(2)
_cell_angle_gamma                102.130(17)
_cell_volume                     924.7(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3882
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.26
_cell_measurement_theta_min      4.44
_shelx_estimated_absorpt_T_max   0.979
_shelx_estimated_absorpt_T_min   0.910
_exptl_absorpt_coefficient_mu    0.535
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6339
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0638 before and 0.0488 after correction.
The Ratio of minimum to maximum transmission is 0.8417.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             354
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10234
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.043
_diffrn_reflns_theta_min         4.427
_diffrn_ambient_temperature      99.92
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2786
_reflns_number_total             3350
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.224
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         3350
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0464
_refine_ls_restrained_S_all      1.029
_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)+(0.0888P)²+0.1035P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1265
_refine_ls_wR_factor_ref         0.1342
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: C21(0.5) H21A(0.5) H21B(0.5) H21C(0.5) C22(0.5) C23(0.5) H23(0.5)
 C24(0.5) H24(0.5) C25(0.5) H25(0.5) C26(0.5) H26(0.5) C27(0.5) H27(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C10(H10), C12(H12), C13(H13), C15(H15),
 C16(H16), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27)
3.b Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.8355(2) 0.06206(15) 0.17464(9) 0.0386(3) Uani 1 1 d . . . . .
N2 N 0.09874(19) 0.50115(12) 0.39374(7) 0.0245(3) Uani 1 1 d . . . . .
C1 C 0.7346(2) 0.12294(15) 0.21610(10) 0.0296(3) Uani 1 1 d . . . . .
C2 C 0.6057(2) 0.19830(14) 0.26769(9) 0.0265(3) Uani 1 1 d . . . . .
C3 C 0.4252(2) 0.23517(14) 0.22437(9) 0.0277(3) Uani 1 1 d . . . . .
H3 H 0.3887 0.2119 0.1610 0.033 Uiso 1 1 calc R . . . .
C4 C 0.2993(2) 0.30584(14) 0.27404(9) 0.0268(3) Uani 1 1 d . . . . .
H4 H 0.1768 0.3309 0.2443 0.032 Uiso 1 1 calc R . . . .
C5 C 0.3515(2) 0.34079(13) 0.36815(9) 0.0246(3) Uani 1 1 d . . . . .
C6 C 0.5345(2) 0.30347(14) 0.40999(9) 0.0250(3) Uani 1 1 d . . . . .
H6 H 0.5719 0.3270 0.4733 0.030 Uiso 1 1 calc R . . . .
C7 C 0.6620(2) 0.23317(14) 0.36121(9) 0.0260(3) Uani 1 1 d . . . . .
H7 H 0.7857 0.2089 0.3906 0.031 Uiso 1 1 calc R . . . .
C8 C 0.2160(2) 0.40860(14) 0.42449(9) 0.0246(3) Uani 1 1 d . . . . .
C9 C -0.0210(2) 0.53513(14) 0.46376(9) 0.0235(3) Uani 1 1 d . . . . .
C10 C -0.1689(2) 0.61618(14) 0.48736(9) 0.0248(3) Uani 1 1 d . . . . .
H10 H -0.2247 0.6753 0.4507 0.030 Uiso 1 1 calc R . . . .
C11 C 0.1092(2) 0.56361(14) 0.31116(9) 0.0241(3) Uani 1 1 d . . . . .
C12 C -0.0848(2) 0.56281(14) 0.25889(9) 0.0254(3) Uani 1 1 d . . . . .
H12 H -0.2217 0.5192 0.2774 0.030 Uiso 1 1 calc R . . . .
C13 C -0.0777(2) 0.62615(14) 0.17925(9) 0.0256(3) Uani 1 1 d . . . . .
H13 H -0.2112 0.6259 0.1444 0.031 Uiso 1 1 calc R . . . .
C14 C 0.1205(2) 0.69001(13) 0.14933(9) 0.0242(3) Uani 1 1 d . . . . .
C15 C 0.3137(2) 0.68896(15) 0.20325(9) 0.0273(3) Uani 1 1 d . . . . .
H15 H 0.4510 0.7313 0.1845 0.033 Uiso 1 1 calc R . . . .
C16 C 0.3093(2) 0.62772(15) 0.28329(9) 0.0269(3) Uani 1 1 d . . . . .
H16 H 0.4423 0.6295 0.3190 0.032 Uiso 1 1 calc R . . . .
C17 C 0.1344(2) 0.75712(14) 0.06025(9) 0.0269(3) Uani 1 1 d . . . . .
C18 C 0.2645(3) 0.90265(15) 0.07934(10) 0.0336(3) Uani 1 1 d . . . . .
H18A H 0.1927 0.9515 0.1233 0.050 Uiso 1 1 calc GR . . . .
H18B H 0.2695 0.9455 0.0227 0.050 Uiso 1 1 calc GR . . . .
H18C H 0.4142 0.9037 0.1043 0.050 Uiso 1 1 calc GR . . . .
C19 C 0.2518(3) 0.67866(16) -0.00598(10) 0.0325(3) Uani 1 1 d . . . . .
H19A H 0.3998 0.6799 0.0210 0.049 Uiso 1 1 calc GR . . . .
H19B H 0.2614 0.7203 -0.0631 0.049 Uiso 1 1 calc GR . . . .
H19C H 0.1687 0.5859 -0.0180 0.049 Uiso 1 1 calc GR . . . .
C20 C -0.0926(2) 0.75893(17) 0.01460(10) 0.0331(3) Uani 1 1 d . . . . .
H20A H -0.1766 0.6668 -0.0006 0.050 Uiso 1 1 calc GR . . . .
H20B H -0.0755 0.8039 -0.0410 0.050 Uiso 1 1 calc GR . . . .
H20C H -0.1707 0.8072 0.0563 0.050 Uiso 1 1 calc GR . . . .
C21 C -0.1177(16) 1.0540(9) 0.6285(6) 0.063(2) Uani 0.5 1 d . . P A -1
H21A H -0.1330 0.9792 0.6662 0.094 Uiso 0.5 1 calc GR . P A -1
H21B H -0.2551 1.0855 0.6240 0.094 Uiso 0.5 1 calc GR . P A -1
H21C H 0.0017 1.1272 0.6561 0.094 Uiso 0.5 1 calc GR . P A -1
C22 C -0.0671(9) 1.0088(4) 0.5362(3) 0.0401(10) Uani 0.5 1 d . . P A -1
C23 C -0.2341(10) 0.9559(6) 0.4698(5) 0.0437(13) Uani 0.5 1 d . . P A -1
H23 H -0.3815 0.9455 0.4847 0.052 Uiso 0.5 1 calc R . P A -1
C24 C -0.1954(8) 0.9169(4) 0.3817(3) 0.0536(10) Uani 0.5 1 d . . P A -1
H24 H -0.3160 0.8800 0.3380 0.064 Uiso 0.5 1 calc R . P A -1
C25 C 0.0099(12) 0.9306(7) 0.3573(6) 0.0544(17) Uani 0.5 1 d . . P A -1
H25 H 0.0353 0.9067 0.2964 0.065 Uiso 0.5 1 calc R . P A -1
C26 C 0.1864(9) 0.9811(5) 0.4235(5) 0.0615(14) Uani 0.5 1 d . . P A -1
H26 H 0.3333 0.9879 0.4087 0.074 Uiso 0.5 1 calc R . P A -1
C27 C 0.1436(11) 1.0208(6) 0.5105(6) 0.0518(17) Uani 0.5 1 d . . P A -1
H27 H 0.2638 1.0577 0.5544 0.062 Uiso 0.5 1 calc R . P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.151(2) . ?
N2 C8 1.4025(19) . ?
N2 C9 1.3869(18) . ?
N2 C11 1.4281(19) . ?
C1 C2 1.445(2) . ?
C2 C3 1.396(2) . ?
C2 C7 1.404(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.387(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.409(2) . ?
C5 C6 1.402(2) . ?
C5 C8 1.4679(19) . ?
C6 H6 0.9500 . ?
C6 C7 1.386(2) . ?
C7 H7 0.9500 . ?
C8 C10 1.393(2) 2_566 ?
C9 C9 1.383(3) 2_566 ?
C9 C10 1.412(2) . ?
C10 C8 1.393(2) 2_566 ?
C10 H10 0.9500 . ?
C11 C12 1.391(2) . ?
C11 C16 1.395(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.394(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.397(2) . ?
C14 C15 1.403(2) . ?
C14 C17 1.539(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.388(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.537(2) . ?
C17 C19 1.5410(19) . ?
C17 C20 1.534(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C22 1.485(11) . ?
C22 C23 1.372(7) . ?
C22 C27 1.382(9) . ?
C23 H23 0.9500 . ?
C23 C24 1.388(9) . ?
C24 H24 0.9500 . ?
C24 C25 1.341(9) . ?
C25 H25 0.9500 . ?
C25 C26 1.405(10) . ?
C26 H26 0.9500 . ?
C26 C27 1.383(10) . ?
C27 H27 0.9500 . ?

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
C8 N2 C11 129.14(11) . . ?
C9 N2 C8 107.14(11) . . ?
C9 N2 C11 123.43(12) . . ?
N1 C1 C2 179.36(17) . . ?
C3 C2 C1 119.80(13) . . ?
C3 C2 C7 120.45(13) . . ?
C7 C2 C1 119.75(13) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.89(13) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.65(13) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C8 122.63(13) . . ?
C6 C5 C4 118.39(12) . . ?
C6 C5 C8 118.91(12) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 C5 121.59(13) . . ?
C7 C6 H6 119.2 . . ?
C2 C7 H7 120.5 . . ?
C6 C7 C2 119.02(13) . . ?
C6 C7 H7 120.5 . . ?
N2 C8 C5 124.17(12) . . ?
C10 C8 N2 109.61(12) 2_566 . ?
C10 C8 C5 126.02(13) 2_566 . ?
N2 C9 C10 142.45(13) . . ?
C9 C9 N2 108.33(15) 2_566 . ?
C9 C9 C10 109.22(15) 2_566 . ?
C8 C10 C9 105.69(12) 2_566 . ?
C8 C10 H10 127.2 2_566 . ?
C9 C10 H10 127.2 . . ?
C12 C11 N2 119.11(12) . . ?
C12 C11 C16 119.65(13) . . ?
C16 C11 N2 121.22(13) . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.79(13) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 119.1 . . ?
C12 C13 C14 121.74(13) . . ?
C14 C13 H13 119.1 . . ?
C13 C14 C15 117.25(13) . . ?
C13 C14 C17 122.99(13) . . ?
C15 C14 C17 119.75(12) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 C14 121.73(13) . . ?
C16 C15 H15 119.1 . . ?
C11 C16 H16 120.1 . . ?
C15 C16 C11 119.83(13) . . ?
C15 C16 H16 120.1 . . ?
C14 C17 C19 108.63(12) . . ?
C18 C17 C14 109.85(12) . . ?
C18 C17 C19 109.58(12) . . ?
C20 C17 C14 112.42(12) . . ?
C20 C17 C18 107.95(12) . . ?
C20 C17 C19 108.37(12) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
C23 C22 C21 120.2(6) . . ?
C23 C22 C27 116.1(6) . . ?
C27 C22 C21 123.7(7) . . ?
C22 C23 H23 118.8 . . ?
C22 C23 C24 122.4(5) . . ?
C24 C23 H23 118.8 . . ?
C23 C24 H24 119.5 . . ?
C25 C24 C23 121.0(5) . . ?
C25 C24 H24 119.5 . . ?
C24 C25 H25 120.6 . . ?
C24 C25 C26 118.8(6) . . ?
C26 C25 H25 120.6 . . ?
C25 C26 H26 120.4 . . ?
C27 C26 C25 119.1(5) . . ?
C27 C26 H26 120.4 . . ?
C22 C27 C26 122.6(8) . . ?
C22 C27 H27 118.7 . . ?
C26 C27 H27 118.7 . . ?

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 C9 C10 C8 179.90(18) . . . 2_566 ?
N2 C11 C12 C13 178.45(12) . . . . ?
N2 C11 C16 C15 -179.18(12) . . . . ?
C1 C2 C3 C4 179.05(13) . . . . ?
C1 C2 C7 C6 -178.90(13) . . . . ?
C2 C3 C4 C5 -0.1(2) . . . . ?
C3 C2 C7 C6 0.7(2) . . . . ?
C3 C4 C5 C6 0.6(2) . . . . ?
C3 C4 C5 C8 -176.38(13) . . . . ?
C4 C5 C6 C7 -0.4(2) . . . . ?
C4 C5 C8 N2 -32.9(2) . . . . ?
C4 C5 C8 C10 141.36(15) . . . 2_566 ?
C5 C6 C7 C2 -0.2(2) . . . . ?
C6 C5 C8 N2 150.13(14) . . . . ?
C6 C5 C8 C10 -35.6(2) . . . 2_566 ?
C7 C2 C3 C4 -0.5(2) . . . . ?
C8 N2 C9 C9 -0.09(18) . . . 2_566 ?
C8 N2 C9 C10 179.38(18) . . . . ?
C8 N2 C11 C12 130.54(15) . . . . ?
C8 N2 C11 C16 -50.9(2) . . . . ?
C8 C5 C6 C7 176.65(13) . . . . ?
C9 N2 C8 C5 175.60(12) . . . . ?
C9 N2 C8 C10 0.50(16) . . . 2_566 ?
C9 N2 C11 C12 -56.39(18) . . . . ?
C9 N2 C11 C16 122.12(15) . . . . ?
C9 C9 C10 C8 -0.63(19) 2_566 . . 2_566 ?
C11 N2 C8 C5 -10.5(2) . . . . ?
C11 N2 C8 C10 174.44(13) . . . 2_566 ?
C11 N2 C9 C9 -174.47(14) . . . 2_566 ?
C11 N2 C9 C10 5.0(3) . . . . ?
C11 C12 C13 C14 0.7(2) . . . . ?
C12 C11 C16 C15 -0.7(2) . . . . ?
C12 C13 C14 C15 -0.5(2) . . . . ?
C12 C13 C14 C17 178.09(12) . . . . ?
C13 C14 C15 C16 -0.3(2) . . . . ?
C13 C14 C17 C18 126.45(14) . . . . ?
C13 C14 C17 C19 -113.71(15) . . . . ?
C13 C14 C17 C20 6.22(19) . . . . ?
C14 C15 C16 C11 0.9(2) . . . . ?
C15 C14 C17 C18 -54.98(17) . . . . ?
C15 C14 C17 C19 64.87(16) . . . . ?
C15 C14 C17 C20 -175.21(12) . . . . ?
C16 C11 C12 C13 -0.1(2) . . . . ?
C17 C14 C15 C16 -178.92(12) . . . . ?
C21 C22 C23 C24 177.5(5) . . . . ?
C21 C22 C27 C26 -178.2(6) . . . . ?
C22 C23 C24 C25 -0.6(8) . . . . ?
C23 C22 C27 C26 -0.5(9) . . . . ?
C23 C24 C25 C26 2.2(8) . . . . ?
C24 C25 C26 C27 -2.9(9) . . . . ?
C25 C26 C27 C22 2.2(9) . . . . ?
C27 C22 C23 C24 -0.3(9) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_L2
_database_code_depnum_ccdc_archive 'CCDC 1818941'
_audit_update_record             
;
2018-01-23 deposited with the CCDC.
2018-07-04 downloaded from the CCDC.
;
_audit_creation_date             2018-01-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H38 N2 O4, 2(C4 H9 N O)'
_chemical_formula_sum            'C48 H56 N4 O6'
_chemical_formula_weight         784.96
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   6.1199(2)
_cell_length_b                   11.6124(4)
_cell_length_c                   28.9629(9)
_cell_angle_alpha                90
_cell_angle_beta                 92.694(2)
_cell_angle_gamma                90
_cell_volume                     2056.02(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4437
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.300
_cell_measurement_theta_min      4.102
_shelx_estimated_absorpt_T_max   0.980
_shelx_estimated_absorpt_T_min   0.878
_exptl_absorpt_coefficient_mu    0.668
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6129
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0807 before and 0.0564 after correction. The Ratio of minimum to maximum transmission is 0.8138. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14305
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.331
_diffrn_reflns_theta_min         3.055
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3112
_reflns_number_total             3755
_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 V8.35A (2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.35A (2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.275
_refine_diff_density_min         -0.218
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         3755
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0489
_refine_ls_restrained_S_all      1.033
_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)+(0.0960P)²+0.1650P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1325
_refine_ls_wR_factor_ref         0.1404
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups, All O(H) groups
2. Rigid body (RIGU) restrains
 C21, N2, C25, N3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Others
 Fixed Sof: H22a(0.8) H22b(0.8) H22c(0.8) H22d(0.2) H22e(0.2) H22f(0.2)
 H23a(0.8) H23b(0.8) H23c(0.8) H23d(0.2) H23e(0.2) H23f(0.2) H24a(0.8)
 H24b(0.8) H24c(0.8) H24d(0.2) H24e(0.2) H24f(0.2) C21(0.8) N2(0.8) C25(0.2)
 N3(0.2)
4.a Me refined with riding coordinates:
 C22(H22d,H22e,H22f), C23(H23a,H23b,H23c), C23(H23d,H23e,H23f), C24(H24d,H24e,
 H24f)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C10(H10), C12(H12), C13(H13), C15(H15),
 C16(H16)
4.c Idealised Me refined as rotating group:
 C18(H18a,H18b,H18c), C19(H19a,H19b,H19c), C20(H20a,H20b,H20c), C22(H22a,H22b,
 H22c), C24(H24a,H24b,H24c)
4.d Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 1.3718(2) 0.49200(14) 0.30775(6) 0.0291(4) Uani 1 1 d . . . . .
C2 C 1.2206(2) 0.49753(13) 0.34689(5) 0.0263(3) Uani 1 1 d . . . . .
C3 C 1.0353(3) 0.56574(14) 0.34157(6) 0.0288(3) Uani 1 1 d . . . . .
H3 H 1.0117 0.6100 0.3142 0.035 Uiso 1 1 calc R . . . .
C4 C 0.8838(2) 0.57010(14) 0.37570(6) 0.0276(3) Uani 1 1 d . . . . .
H4 H 0.7568 0.6166 0.3713 0.033 Uiso 1 1 calc R . . . .
C5 C 0.9167(2) 0.50653(13) 0.41657(5) 0.0246(3) Uani 1 1 d . . . . .
C6 C 1.1063(2) 0.43938(14) 0.42184(5) 0.0260(3) Uani 1 1 d . . . . .
H6 H 1.1325 0.3965 0.4495 0.031 Uiso 1 1 calc R . . . .
C7 C 1.2566(2) 0.43422(13) 0.38748(6) 0.0265(3) Uani 1 1 d . . . . .
H7 H 1.3837 0.3877 0.3916 0.032 Uiso 1 1 calc R . . . .
C8 C 0.7552(2) 0.50306(13) 0.45238(5) 0.0240(3) Uani 1 1 d . . . . .
C9 C 0.4697(2) 0.55516(14) 0.49366(5) 0.0239(3) Uani 1 1 d . . . . .
C10 C 0.7088(2) 0.41033(13) 0.48044(5) 0.0245(3) Uani 1 1 d . . . . .
H10 H 0.7822 0.3382 0.4819 0.029 Uiso 1 1 calc R . . . .
C11 C 0.6099(2) 0.70919(14) 0.44474(5) 0.0244(3) Uani 1 1 d . . . . .
C12 C 0.4185(2) 0.75663(14) 0.42518(5) 0.0267(3) Uani 1 1 d . . . . .
H12 H 0.2923 0.7100 0.4199 0.032 Uiso 1 1 calc R . . . .
C13 C 0.4131(2) 0.87226(14) 0.41342(5) 0.0279(3) Uani 1 1 d . . . . .
H13 H 0.2811 0.9040 0.4004 0.033 Uiso 1 1 calc R . . . .
C14 C 0.5957(2) 0.94364(14) 0.42010(5) 0.0254(3) Uani 1 1 d . . . . .
C15 C 0.7877(2) 0.89247(14) 0.43831(5) 0.0263(3) Uani 1 1 d . . . . .
H15 H 0.9164 0.9378 0.4423 0.032 Uiso 1 1 calc R . . . .
C16 C 0.7950(2) 0.77704(14) 0.45075(5) 0.0260(3) Uani 1 1 d . . . . .
H16 H 0.9272 0.7446 0.4634 0.031 Uiso 1 1 calc R . . . .
C17 C 0.5772(2) 1.07297(14) 0.41038(5) 0.0277(4) Uani 1 1 d . . . . .
C18 C 0.8001(3) 1.13250(15) 0.41160(6) 0.0328(4) Uani 1 1 d . . . . .
H18A H 0.8926 1.0963 0.3890 0.049 Uiso 1 1 calc GR . . . .
H18B H 0.8701 1.1252 0.4426 0.049 Uiso 1 1 calc GR . . . .
H18C H 0.7806 1.2142 0.4040 0.049 Uiso 1 1 calc GR . . . .
C19 C 0.4617(3) 1.09616(15) 0.36291(6) 0.0336(4) Uani 1 1 d . . . . .
H19A H 0.3152 1.0619 0.3620 0.050 Uiso 1 1 calc GR . . . .
H19B H 0.5469 1.0620 0.3386 0.050 Uiso 1 1 calc GR . . . .
H19C H 0.4494 1.1794 0.3579 0.050 Uiso 1 1 calc GR . . . .
C20 C 0.4400(3) 1.12657(15) 0.44820(6) 0.0311(4) Uani 1 1 d . . . . .
H20A H 0.5130 1.1132 0.4786 0.047 Uiso 1 1 calc GR . . . .
H20B H 0.2947 1.0910 0.4472 0.047 Uiso 1 1 calc GR . . . .
H20C H 0.4252 1.2096 0.4428 0.047 Uiso 1 1 calc GR . . . .
N1 N 0.60789(19) 0.59279(11) 0.46026(4) 0.0245(3) Uani 1 1 d . . . . .
O1 O 1.53186(18) 0.41689(11) 0.31477(4) 0.0351(3) Uani 1 1 d . . . . .
H1 H 1.6095 0.4155 0.2916 0.053 Uiso 1 1 calc GR . . . .
O2 O 1.3458(2) 0.54973(11) 0.27299(4) 0.0386(3) Uani 1 1 d . . . . .
C22 C 1.0579(3) 0.74042(17) 0.20083(6) 0.0386(4) Uani 1 1 d . . . . .
H22A H 0.9158 0.7418 0.1838 0.058 Uiso 0.8 1 calc GR . P A 1
H22B H 1.0897 0.6619 0.2116 0.058 Uiso 0.8 1 calc GR . P A 1
H22C H 1.1722 0.7657 0.1805 0.058 Uiso 0.8 1 calc GR . P A 1
H22D H 0.9760 0.6792 0.1844 0.058 Uiso 0.2 1 calc R . P B 2
H22E H 1.0729 0.8066 0.1802 0.058 Uiso 0.2 1 calc R . P B 2
H22F H 1.2034 0.7118 0.2107 0.058 Uiso 0.2 1 calc R . P B 2
C23 C 0.7135(3) 0.7234(2) 0.25953(9) 0.0578(6) Uani 1 1 d . . . . .
H23A H 0.6072 0.7252 0.2838 0.087 Uiso 0.8 1 calc R . P C 1
H23B H 0.6400 0.7427 0.2297 0.087 Uiso 0.8 1 calc R . P C 1
H23C H 0.7771 0.6462 0.2579 0.087 Uiso 0.8 1 calc R . P C 1
H23D H 0.6574 0.6630 0.2385 0.087 Uiso 0.2 1 calc R . P D 2
H23E H 0.7408 0.6910 0.2905 0.087 Uiso 0.2 1 calc R . P D 2
H23F H 0.6055 0.7855 0.2608 0.087 Uiso 0.2 1 calc R . P D 2
C24 C 0.8841(4) 0.8857(2) 0.30999(8) 0.0549(6) Uani 1 1 d . . . . .
H24A H 0.8670 0.8411 0.3383 0.082 Uiso 0.8 1 calc GR . P E 1
H24B H 0.7616 0.9396 0.3056 0.082 Uiso 0.8 1 calc GR . P E 1
H24C H 1.0218 0.9289 0.3125 0.082 Uiso 0.8 1 calc GR . P E 1
H24D H 0.7626 0.8309 0.3105 0.082 Uiso 0.2 1 calc R . P F 2
H24E H 0.9738 0.8795 0.3388 0.082 Uiso 0.2 1 calc R . P F 2
H24F H 0.8260 0.9641 0.3069 0.082 Uiso 0.2 1 calc R . P F 2
O3 O 1.1969(2) 0.89744(12) 0.25072(5) 0.0411(3) Uani 1 1 d . . . . .
C21 C 1.0519(4) 0.8203(2) 0.24189(9) 0.0305(4) Uani 0.8 1 d . U P G 1
N2 N 0.8871(3) 0.80723(17) 0.27027(7) 0.0346(4) Uani 0.8 1 d . U P G 1
C25 C 1.0288(13) 0.8580(8) 0.2678(3) 0.0264(15) Uani 0.2 1 d . U P G 2
N3 N 0.9430(14) 0.7749(7) 0.2406(3) 0.0277(13) Uani 0.2 1 d . U P G 2


_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 1.498(2) . ?
C1 O1 1.320(2) . ?
C1 O2 1.214(2) . ?
C2 C3 1.386(2) . ?
C2 C7 1.395(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.387(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.402(2) . ?
C5 C6 1.400(2) . ?
C5 C8 1.467(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.388(2) . ?
C7 H7 0.9500 . ?
C8 C10 1.387(2) . ?
C8 N1 1.4035(19) . ?
C9 C9 1.379(3) 3_666 ?
C9 C10 1.412(2) 3_666 ?
C9 N1 1.3852(19) . ?
C10 C9 1.412(2) 3_666 ?
C10 H10 0.9500 . ?
C11 C12 1.391(2) . ?
C11 C16 1.384(2) . ?
C11 N1 1.425(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.385(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.398(2) . ?
C14 C15 1.398(2) . ?
C14 C17 1.531(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.388(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.529(2) . ?
C17 C19 1.540(2) . ?
C17 C20 1.542(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
O1 H1 0.8400 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 H22D 0.9800 . ?
C22 H22E 0.9800 . ?
C22 H22F 0.9800 . ?
C22 C21 1.510(4) . ?
C22 N3 1.435(8) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23 H23D 0.9800 . ?
C23 H23E 0.9800 . ?
C23 H23F 0.9800 . ?
C23 N2 1.463(3) . ?
C23 N3 1.644(9) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24 H24D 0.9800 . ?
C24 H24E 0.9800 . ?
C24 H24F 0.9800 . ?
C24 N2 1.469(3) . ?
C24 C25 1.576(10) . ?
O3 C21 1.278(4) . ?
O3 C25 1.249(9) . ?
C21 N2 1.340(3) . ?
C25 N3 1.337(13) . ?

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
O1 C1 C2 113.07(14) . . ?
O2 C1 C2 122.86(14) . . ?
O2 C1 O1 124.05(14) . . ?
C3 C2 C1 118.14(14) . . ?
C3 C2 C7 119.37(14) . . ?
C7 C2 C1 122.46(14) . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.82(15) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.54(14) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C8 122.47(13) . . ?
C6 C5 C4 118.09(14) . . ?
C6 C5 C8 119.35(13) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 C5 121.31(14) . . ?
C7 C6 H6 119.3 . . ?
C2 C7 H7 120.1 . . ?
C6 C7 C2 119.85(14) . . ?
C6 C7 H7 120.1 . . ?
C10 C8 C5 126.82(14) . . ?
C10 C8 N1 109.29(13) . . ?
N1 C8 C5 123.64(13) . . ?
C9 C9 C10 109.11(17) 3_666 3_666 ?
C9 C9 N1 108.29(16) 3_666 . ?
N1 C9 C10 142.60(15) . 3_666 ?
C8 C10 C9 106.01(14) . 3_666 ?
C8 C10 H10 127.0 . . ?
C9 C10 H10 127.0 3_666 . ?
C12 C11 N1 118.99(13) . . ?
C16 C11 C12 119.63(14) . . ?
C16 C11 N1 121.32(13) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.62(14) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 119.0 . . ?
C12 C13 C14 122.07(14) . . ?
C14 C13 H13 119.0 . . ?
C13 C14 C15 116.92(14) . . ?
C13 C14 C17 120.29(13) . . ?
C15 C14 C17 122.69(14) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 C14 121.65(14) . . ?
C16 C15 H15 119.2 . . ?
C11 C16 C15 120.06(13) . . ?
C11 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C14 C17 C19 111.26(13) . . ?
C14 C17 C20 107.66(12) . . ?
C18 C17 C14 112.39(12) . . ?
C18 C17 C19 108.26(13) . . ?
C18 C17 C20 108.42(13) . . ?
C19 C17 C20 108.75(13) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C8 N1 C11 129.63(12) . . ?
C9 N1 C8 107.29(12) . . ?
C9 N1 C11 122.29(12) . . ?
C1 O1 H1 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
H22D C22 H22E 109.5 . . ?
H22D C22 H22F 109.5 . . ?
H22E C22 H22F 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
N3 C22 H22D 109.5 . . ?
N3 C22 H22E 109.5 . . ?
N3 C22 H22F 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
H23D C23 H23E 109.5 . . ?
H23D C23 H23F 109.5 . . ?
H23E C23 H23F 109.5 . . ?
N2 C23 H23A 109.5 . . ?
N2 C23 H23B 109.5 . . ?
N2 C23 H23C 109.5 . . ?
N3 C23 H23D 109.5 . . ?
N3 C23 H23E 109.5 . . ?
N3 C23 H23F 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
H24D C24 H24E 109.5 . . ?
H24D C24 H24F 109.5 . . ?
H24E C24 H24F 109.5 . . ?
N2 C24 H24A 109.5 . . ?
N2 C24 H24B 109.5 . . ?
N2 C24 H24C 109.5 . . ?
C25 C24 H24D 109.5 . . ?
C25 C24 H24E 109.5 . . ?
C25 C24 H24F 109.5 . . ?
O3 C21 C22 123.1(2) . . ?
O3 C21 N2 119.5(3) . . ?
N2 C21 C22 117.4(3) . . ?
C23 N2 C24 122.9(2) . . ?
C21 N2 C23 120.3(3) . . ?
C21 N2 C24 116.6(2) . . ?
O3 C25 C24 137.3(8) . . ?
O3 C25 N3 109.9(9) . . ?
N3 C25 C24 112.6(7) . . ?
C22 N3 C23 128.7(6) . . ?
C25 N3 C22 118.7(9) . . ?
C25 N3 C23 112.6(7) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 O3 0.84 1.76 2.5883(16) 169.9 2_845

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 176.93(14) . . . . ?
C1 C2 C7 C6 -177.48(14) . . . . ?
C2 C3 C4 C5 0.8(2) . . . . ?
C3 C2 C7 C6 0.5(2) . . . . ?
C3 C4 C5 C6 0.2(2) . . . . ?
C3 C4 C5 C8 -176.31(14) . . . . ?
C4 C5 C6 C7 -0.9(2) . . . . ?
C4 C5 C8 C10 145.58(16) . . . . ?
C4 C5 C8 N1 -28.2(2) . . . . ?
C5 C6 C7 C2 0.5(2) . . . . ?
C5 C8 C10 C9 -175.05(14) . . . 3_666 ?
C5 C8 N1 C9 174.94(13) . . . . ?
C5 C8 N1 C11 -15.2(2) . . . . ?
C6 C5 C8 C10 -30.9(2) . . . . ?
C6 C5 C8 N1 155.34(14) . . . . ?
C7 C2 C3 C4 -1.1(2) . . . . ?
C8 C5 C6 C7 175.78(14) . . . . ?
C9 C9 N1 C8 0.2(2) 3_666 . . . ?
C9 C9 N1 C11 -170.57(15) 3_666 . . . ?
C10 C8 N1 C9 0.24(16) . . . . ?
C10 C8 N1 C11 170.09(14) . . . . ?
C10 C9 N1 C8 179.3(2) 3_666 . . . ?
C10 C9 N1 C11 8.6(3) 3_666 . . . ?
C11 C12 C13 C14 0.7(2) . . . . ?
C12 C11 C16 C15 1.5(2) . . . . ?
C12 C11 N1 C8 132.36(16) . . . . ?
C12 C11 N1 C9 -59.1(2) . . . . ?
C12 C13 C14 C15 1.5(2) . . . . ?
C12 C13 C14 C17 -174.90(14) . . . . ?
C13 C14 C15 C16 -2.3(2) . . . . ?
C13 C14 C17 C18 -170.09(14) . . . . ?
C13 C14 C17 C19 -48.49(19) . . . . ?
C13 C14 C17 C20 70.58(18) . . . . ?
C14 C15 C16 C11 0.8(2) . . . . ?
C15 C14 C17 C18 13.7(2) . . . . ?
C15 C14 C17 C19 135.32(15) . . . . ?
C15 C14 C17 C20 -105.61(16) . . . . ?
C16 C11 C12 C13 -2.3(2) . . . . ?
C16 C11 N1 C8 -50.7(2) . . . . ?
C16 C11 N1 C9 117.80(16) . . . . ?
C17 C14 C15 C16 174.06(14) . . . . ?
N1 C8 C10 C9 -0.56(17) . . . 3_666 ?
N1 C11 C12 C13 174.73(14) . . . . ?
N1 C11 C16 C15 -175.38(13) . . . . ?
O1 C1 C2 C3 -174.27(14) . . . . ?
O1 C1 C2 C7 3.7(2) . . . . ?
O2 C1 C2 C3 4.6(2) . . . . ?
O2 C1 C2 C7 -177.41(15) . . . . ?
C22 C21 N2 C23 -4.0(3) . . . . ?
C22 C21 N2 C24 -179.99(18) . . . . ?
C24 C25 N3 C22 -179.8(4) . . . . ?
C24 C25 N3 C23 -1.2(8) . . . . ?
O3 C21 N2 C23 176.91(18) . . . . ?
O3 C21 N2 C24 0.9(3) . . . . ?
O3 C25 N3 C22 4.3(9) . . . . ?
O3 C25 N3 C23 -177.0(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_H2L3
_database_code_depnum_ccdc_archive 'CCDC 1840309'
_audit_update_record             
;
2018-04-28 deposited with the CCDC.
2018-07-04 downloaded from the CCDC.
;
_audit_creation_date             2016-05-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '4(C2 H6 O S), C38 H26 N6 O4'
_chemical_formula_sum            'C46 H50 N6 O8 S4'
_chemical_formula_weight         943.16
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   5.5946(3)
_cell_length_b                   11.5848(6)
_cell_length_c                   18.1469(9)
_cell_angle_alpha                84.9420(10)
_cell_angle_beta                 81.7040(10)
_cell_angle_gamma                88.700(2)
_cell_volume                     1159.24(10)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3376
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.09
_cell_measurement_theta_min      2.76
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.937
_exptl_absorpt_coefficient_mu    0.264
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0383 before and 0.0333 after correction.
The Ratio of minimum to maximum transmission is 0.9268.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            11850
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.366
_diffrn_reflns_theta_min         1.765
_diffrn_ambient_temperature      119.99
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4162
_reflns_number_total             5789
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         5789
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0444
_refine_ls_restrained_S_all      1.036
_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)+(0.0470P)²+0.3870P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1011
_refine_ls_wR_factor_ref         0.1114
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C12(H12), C13(H13), C15(H15),
 C16(H16), C17(H17), C18(H18), C19(H19)
2.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C20(H20A,H20B,H20C), C23(H23A,H23B,H23C), C22(H22A,H22B,
 H22C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
S1 S 0.23988(10) 0.34816(5) 0.56495(3) 0.03537(14) Uani 1 1 d . . . . .
O3 O 0.1773(3) 0.23626(13) 0.53488(8) 0.0355(3) Uani 1 1 d . . . . .
C21 C 0.5581(4) 0.3561(2) 0.54677(17) 0.0542(7) Uani 1 1 d . . . . .
H21A H 0.6103 0.3616 0.4927 0.081 Uiso 1 1 calc GR . . . .
H21B H 0.6290 0.2864 0.5700 0.081 Uiso 1 1 calc GR . . . .
H21C H 0.6116 0.4248 0.5676 0.081 Uiso 1 1 calc GR . . . .
C20 C 0.2067(6) 0.3154(3) 0.66357(13) 0.0686(9) Uani 1 1 d . . . . .
H20A H 0.3071 0.2477 0.6753 0.103 Uiso 1 1 calc GR . . . .
H20B H 0.0371 0.2985 0.6826 0.103 Uiso 1 1 calc GR . . . .
H20C H 0.2576 0.3819 0.6871 0.103 Uiso 1 1 calc GR . . . .
S2 S 0.30211(11) 0.99865(6) 0.33151(3) 0.04341(16) Uani 1 1 d . . . . .
O4 O 0.3788(3) 0.88354(18) 0.30403(9) 0.0623(5) Uani 1 1 d . . . . .
C23 C -0.0175(4) 1.0026(2) 0.34212(13) 0.0391(5) Uani 1 1 d . . . . .
H23A H -0.0706 1.0050 0.2928 0.059 Uiso 1 1 calc GR . . . .
H23B H -0.0772 1.0718 0.3667 0.059 Uiso 1 1 calc GR . . . .
H23C H -0.0815 0.9332 0.3727 0.059 Uiso 1 1 calc GR . . . .
C22 C 0.3232(4) 0.9840(3) 0.42928(13) 0.0522(7) Uani 1 1 d . . . . .
H22A H 0.2125 0.9237 0.4543 0.078 Uiso 1 1 calc GR . . . .
H22B H 0.2796 1.0578 0.4505 0.078 Uiso 1 1 calc GR . . . .
H22C H 0.4890 0.9625 0.4367 0.078 Uiso 1 1 calc GR . . . .
O1 O 0.9947(3) 0.26826(13) 0.41226(8) 0.0352(3) Uani 1 1 d . . . . .
H1 H 1.064(5) 0.261(2) 0.4539(15) 0.053 Uiso 1 1 d R . . . .
O2 O 1.2569(2) 0.41345(13) 0.38151(7) 0.0326(3) Uani 1 1 d . . . . .
N1 N 0.6621(2) 0.56655(12) 0.05802(8) 0.0181(3) Uani 1 1 d . . . . .
N2 N 1.0563(2) 0.98437(12) 0.11741(8) 0.0183(3) Uani 1 1 d . . . . .
N3 N 1.3430(3) 1.11029(13) 0.12548(9) 0.0266(3) Uani 1 1 d . . . . .
C1 C 1.0917(3) 0.35695(16) 0.36750(10) 0.0241(4) Uani 1 1 d . . . . .
C2 C 0.9773(3) 0.38035(15) 0.29824(9) 0.0206(4) Uani 1 1 d . . . . .
C3 C 0.7665(3) 0.32543(15) 0.28850(10) 0.0221(4) Uani 1 1 d . . . . .
H3 H 0.6945 0.2693 0.3260 0.027 Uiso 1 1 calc R . . . .
C4 C 0.6613(3) 0.35225(15) 0.22438(10) 0.0205(4) Uani 1 1 d . . . . .
H4 H 0.5178 0.3140 0.2184 0.025 Uiso 1 1 calc R . . . .
C5 C 0.7632(3) 0.43496(14) 0.16815(9) 0.0179(3) Uani 1 1 d . . . . .
C6 C 0.9791(3) 0.48758(15) 0.17748(10) 0.0195(3) Uani 1 1 d . . . . .
H6 H 1.0546 0.5419 0.1394 0.023 Uiso 1 1 calc R . . . .
C7 C 1.0830(3) 0.46085(15) 0.24201(10) 0.0204(4) Uani 1 1 d . . . . .
H7 H 1.2281 0.4979 0.2479 0.025 Uiso 1 1 calc R . . . .
C8 C 0.6452(3) 0.45977(14) 0.10139(9) 0.0163(3) Uani 1 1 d . . . . .
C9 C 0.5183(3) 0.38249(15) 0.06802(9) 0.0185(3) Uani 1 1 d . . . . .
H9 H 0.4812 0.3043 0.0853 0.022 Uiso 1 1 calc R . . . .
C10 C 0.5442(3) 0.55565(14) -0.00298(9) 0.0177(3) Uani 1 1 d . . . . .
C11 C 0.7572(3) 0.67352(14) 0.07418(9) 0.0169(3) Uani 1 1 d . . . . .
C12 C 0.6639(3) 0.72680(15) 0.13773(9) 0.0192(3) Uani 1 1 d . . . . .
H12 H 0.5330 0.6927 0.1711 0.023 Uiso 1 1 calc R . . . .
C13 C 0.7614(3) 0.82987(15) 0.15261(9) 0.0190(3) Uani 1 1 d . . . . .
H13 H 0.6999 0.8661 0.1965 0.023 Uiso 1 1 calc R . . . .
C14 C 0.9504(3) 0.87956(14) 0.10240(9) 0.0180(3) Uani 1 1 d . . . . .
C15 C 1.0405(3) 0.82785(15) 0.03782(10) 0.0211(4) Uani 1 1 d . . . . .
H15 H 1.1672 0.8633 0.0034 0.025 Uiso 1 1 calc R . . . .
C16 C 0.9438(3) 0.72380(15) 0.02393(9) 0.0203(4) Uani 1 1 d . . . . .
H16 H 1.0054 0.6873 -0.0198 0.024 Uiso 1 1 calc R . . . .
C17 C 1.2963(3) 1.00865(16) 0.10462(11) 0.0244(4) Uani 1 1 d . . . . .
H17 H 1.4165 0.9577 0.0830 0.029 Uiso 1 1 calc R . . . .
C18 C 1.1204(3) 1.15447(15) 0.15336(10) 0.0227(4) Uani 1 1 d . . . . .
H18 H 1.0952 1.2279 0.1729 0.027 Uiso 1 1 calc R . . . .
C19 C 0.9418(3) 1.07860(15) 0.14915(10) 0.0215(4) Uani 1 1 d . . . . .
H19 H 0.7736 1.0884 0.1648 0.026 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
S1 O3 1.5169(16) . ?
S1 C21 1.766(2) . ?
S1 C20 1.780(2) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
S2 O4 1.4968(19) . ?
S2 C23 1.770(2) . ?
S2 C22 1.788(2) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
O1 H1 0.89(3) . ?
O1 C1 1.327(2) . ?
O2 C1 1.213(2) . ?
N1 C8 1.404(2) . ?
N1 C10 1.384(2) . ?
N1 C11 1.429(2) . ?
N2 C14 1.427(2) . ?
N2 C17 1.360(2) . ?
N2 C19 1.381(2) . ?
N3 C17 1.311(2) . ?
N3 C18 1.380(2) . ?
C1 C2 1.492(2) . ?
C2 C3 1.393(2) . ?
C2 C7 1.394(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.387(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.403(2) . ?
C5 C6 1.403(2) . ?
C5 C8 1.465(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.389(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.386(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.410(2) 2_665 ?
C10 C9 1.410(2) 2_665 ?
C10 C10 1.381(3) 2_665 ?
C11 C12 1.386(2) . ?
C11 C16 1.386(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.387(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.392(2) . ?
C14 C15 1.388(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.390(2) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.360(2) . ?
C19 H19 0.9500 . ?

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
O3 S1 C21 105.28(11) . . ?
O3 S1 C20 104.44(12) . . ?
C21 S1 C20 98.73(15) . . ?
S1 C21 H21A 109.5 . . ?
S1 C21 H21B 109.5 . . ?
S1 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
S1 C20 H20A 109.5 . . ?
S1 C20 H20B 109.5 . . ?
S1 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O4 S2 C23 106.52(12) . . ?
O4 S2 C22 105.45(12) . . ?
C23 S2 C22 95.81(11) . . ?
S2 C23 H23A 109.5 . . ?
S2 C23 H23B 109.5 . . ?
S2 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
S2 C22 H22A 109.5 . . ?
S2 C22 H22B 109.5 . . ?
S2 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C1 O1 H1 109.6(17) . . ?
C8 N1 C11 128.89(14) . . ?
C10 N1 C8 107.41(13) . . ?
C10 N1 C11 123.39(14) . . ?
C17 N2 C14 125.57(15) . . ?
C17 N2 C19 106.48(14) . . ?
C19 N2 C14 127.92(14) . . ?
C17 N3 C18 104.69(15) . . ?
O1 C1 C2 113.31(16) . . ?
O2 C1 O1 123.34(17) . . ?
O2 C1 C2 123.35(17) . . ?
C3 C2 C1 122.05(16) . . ?
C3 C2 C7 119.05(16) . . ?
C7 C2 C1 118.90(16) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.34(16) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 119.4 . . ?
C3 C4 C5 121.10(16) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 C6 118.18(15) . . ?
C4 C5 C8 118.89(15) . . ?
C6 C5 C8 122.90(15) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 C5 120.45(16) . . ?
C7 C6 H6 119.8 . . ?
C2 C7 H7 119.6 . . ?
C6 C7 C2 120.84(16) . . ?
C6 C7 H7 119.6 . . ?
N1 C8 C5 123.48(14) . . ?
C9 C8 N1 109.57(14) . . ?
C9 C8 C5 126.79(15) . . ?
C8 C9 H9 127.2 . . ?
C8 C9 C10 105.54(14) . 2_665 ?
C10 C9 H9 127.2 2_665 . ?
N1 C10 C9 142.52(15) . 2_665 ?
C10 C10 N1 107.76(18) 2_665 . ?
C10 C10 C9 109.71(18) 2_665 2_665 ?
C12 C11 N1 121.22(15) . . ?
C16 C11 N1 118.19(15) . . ?
C16 C11 C12 120.59(15) . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.08(15) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.4 . . ?
C12 C13 C14 119.17(15) . . ?
C14 C13 H13 120.4 . . ?
C13 C14 N2 120.04(15) . . ?
C15 C14 N2 119.07(15) . . ?
C15 C14 C13 120.89(15) . . ?
C14 C15 H15 120.3 . . ?
C14 C15 C16 119.49(16) . . ?
C16 C15 H15 120.3 . . ?
C11 C16 C15 119.75(16) . . ?
C11 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
N2 C17 H17 123.8 . . ?
N3 C17 N2 112.47(16) . . ?
N3 C17 H17 123.8 . . ?
N3 C18 H18 124.6 . . ?
C19 C18 N3 110.83(16) . . ?
C19 C18 H18 124.6 . . ?
N2 C19 H19 127.2 . . ?
C18 C19 N2 105.54(15) . . ?
C18 C19 H19 127.2 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 O3 0.89(3) 1.68(3) 2.5741(19) 175(3) 1_655

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
O1 C1 C2 C3 9.4(2) . . . . ?
O1 C1 C2 C7 -171.47(16) . . . . ?
O2 C1 C2 C3 -170.55(17) . . . . ?
O2 C1 C2 C7 8.6(3) . . . . ?
N1 C8 C9 C10 -0.32(18) . . . 2_665 ?
N1 C11 C12 C13 179.18(15) . . . . ?
N1 C11 C16 C15 179.96(15) . . . . ?
N2 C14 C15 C16 177.90(15) . . . . ?
N3 C18 C19 N2 -0.2(2) . . . . ?
C1 C2 C3 C4 177.91(16) . . . . ?
C1 C2 C7 C6 -178.28(16) . . . . ?
C2 C3 C4 C5 -0.1(3) . . . . ?
C3 C2 C7 C6 0.9(3) . . . . ?
C3 C4 C5 C6 1.8(3) . . . . ?
C3 C4 C5 C8 179.80(16) . . . . ?
C4 C5 C6 C7 -2.2(2) . . . . ?
C4 C5 C8 N1 152.76(16) . . . . ?
C4 C5 C8 C9 -32.5(2) . . . . ?
C5 C6 C7 C2 0.8(3) . . . . ?
C5 C8 C9 C10 -175.67(15) . . . 2_665 ?
C6 C5 C8 N1 -29.4(2) . . . . ?
C6 C5 C8 C9 145.36(18) . . . . ?
C7 C2 C3 C4 -1.2(3) . . . . ?
C8 N1 C10 C9 179.6(2) . . . 2_665 ?
C8 N1 C10 C10 0.2(2) . . . 2_665 ?
C8 N1 C11 C12 -58.2(2) . . . . ?
C8 N1 C11 C16 122.66(19) . . . . ?
C8 C5 C6 C7 179.95(16) . . . . ?
C10 N1 C8 C5 175.62(15) . . . . ?
C10 N1 C8 C9 0.09(18) . . . . ?
C10 N1 C11 C12 114.60(18) . . . . ?
C10 N1 C11 C16 -64.5(2) . . . . ?
C11 N1 C8 C5 -10.7(3) . . . . ?
C11 N1 C8 C9 173.81(15) . . . . ?
C11 N1 C10 C9 5.4(3) . . . 2_665 ?
C11 N1 C10 C10 -173.96(17) . . . 2_665 ?
C11 C12 C13 C14 1.1(3) . . . . ?
C12 C11 C16 C15 0.8(3) . . . . ?
C12 C13 C14 N2 -178.76(15) . . . . ?
C12 C13 C14 C15 0.5(3) . . . . ?
C13 C14 C15 C16 -1.3(3) . . . . ?
C14 N2 C17 N3 -178.39(16) . . . . ?
C14 N2 C19 C18 178.43(16) . . . . ?
C14 C15 C16 C11 0.7(3) . . . . ?
C16 C11 C12 C13 -1.7(3) . . . . ?
C17 N2 C14 C13 139.89(18) . . . . ?
C17 N2 C14 C15 -39.3(2) . . . . ?
C17 N2 C19 C18 0.18(19) . . . . ?
C17 N3 C18 C19 0.2(2) . . . . ?
C18 N3 C17 N2 0.0(2) . . . . ?
C19 N2 C14 C13 -38.0(3) . . . . ?
C19 N2 C14 C15 142.73(18) . . . . ?
C19 N2 C17 N3 -0.1(2) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1818942'
_audit_update_record             
;
2018-01-23 deposited with the CCDC.
2018-07-04 downloaded from the CCDC.
;
_audit_creation_date             2016-06-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '6(F1 Sb0.17), 0.5(C160 H144 Ag2 N16)'
_chemical_formula_sum            'C80 H72 Ag F6 N8 Sb'
_chemical_formula_weight         1489.07
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.0562 5.8946 '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      orthorhombic
_space_group_IT_number           68
_space_group_name_H-M_alt        'C c c a'
_space_group_name_Hall           '-C 2b 2bc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z'
'-x, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1, -y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'x+1, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'x, -y, z-1/2'
'-x-1/2, y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x, y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
'-x, y+1/2, z-1/2'

_cell_length_a                   10.7985(3)
_cell_length_b                   29.4144(9)
_cell_length_c                   25.9424(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8240.1(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6846
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.124
_cell_measurement_theta_min      3.005
_shelx_estimated_absorpt_T_max   0.826
_shelx_estimated_absorpt_T_min   0.611
_exptl_absorpt_coefficient_mu    4.966
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6184
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0877 before and 0.0701 after correction.
The Ratio of minimum to maximum transmission is 0.8211.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3040
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0703
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            31802
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.435
_diffrn_reflns_theta_min         3.005
_diffrn_ambient_temperature      99.99
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3051
_reflns_number_total             3737
_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       ?
_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    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.626
_refine_diff_density_min         -1.310
_refine_diff_density_rms         0.151
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3737
_refine_ls_number_restraints     105
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_gt           0.0795
_refine_ls_restrained_S_all      1.137
_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)+(0.1770P)²+41.4470P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2415
_refine_ls_wR_factor_ref         0.2591
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Sb1-F4 = Sb1-F3 = Sb1-F2
 1.55 with sigma of 0.02
 Sb2-F5 = Sb2-F8 = Sb2-F6
 1.55 with sigma of 0.02
 Sb1-F3 = Sb1-F4 = Sb1-F2 = Sb1-F1
 1.6 with sigma of 0.02
 Sb2-F5 = Sb2-F8 = Sb2-F6 = Sb2-F7
 1.6 with sigma of 0.02
 F6-F5
 2.3 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(F6) \\sim Ueq, Uanis(F8) \\sim Ueq, Uanis(Sb2) \\sim Ueq, Uanis(F7) \\sim
Ueq, Uanis(F5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of
0.01
4. Rigid body (RIGU) restrains
 Sb1, F1, F2, F3, F4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Sb2, F5, F6, F7, F8
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Fixed Sof: Sb1(0.08334) F1(0.08334) F2(0.16667) F3(0.16667) F4(0.08334)
 Sb2(0.16667) F5(0.33333) F6(0.33333) F7(0.16667) F8(0.16667)
6.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C12(H12), C13(H13), C15(H15), C16(H16)
6.b Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Sb1 Sb 0.0000 0.7500 0.49506(15) 0.0493(8) Uani 0.1667 2 d DS TU P . .
F1 F 0.0000 0.7500 0.5577(7) 0.058(3) Uani 0.1667 2 d DS TU P . .
F2 F 0.1458(12) 0.7416(8) 0.4984(10) 0.060(2) Uani 0.1667 1 d D U . . .
F3 F -0.040(2) 0.6983(4) 0.4997(9) 0.053(2) Uani 0.1667 1 d D U . . .
F4 F 0.0000 0.7500 0.4344(5) 0.050(3) Uani 0.1667 2 d DS TU P . .
Sb2 Sb 0.0000 0.50573(8) 0.2500 0.0954(10) Uani 0.3333 2 d DS TU P . .
F5 F 0.0618(16) 0.5037(6) 0.3076(4) 0.111(2) Uani 0.3333 1 d D U . . .
F6 F -0.1375(12) 0.5062(5) 0.2812(6) 0.103(2) Uani 0.3333 1 d D U . . .
F7 F 0.0000 0.4475(5) 0.2500 0.103(3) Uani 0.3333 2 d DS TU P . .
F8 F 0.0000 0.5626(4) 0.2500 0.092(3) Uani 0.3333 2 d DS TU P . .
Ag1 Ag 0.5000 0.7500 0.7500 0.0308(3) Uani 1 4 d S T P . .
N1 N 0.4004(5) 0.70280(16) 0.69519(18) 0.0443(11) Uani 1 1 d . . . . .
N2 N 0.0889(4) 0.54835(13) 0.49135(16) 0.0349(9) Uani 1 1 d . . . . .
C1 C 0.3521(5) 0.67700(18) 0.6695(2) 0.0395(12) Uani 1 1 d . . . . .
C2 C 0.2921(5) 0.64431(18) 0.6368(2) 0.0357(11) Uani 1 1 d . . . . .
C3 C 0.2808(5) 0.59991(19) 0.6541(2) 0.0413(12) Uani 1 1 d . . . . .
H3 H 0.3119 0.5914 0.6870 0.050 Uiso 1 1 calc R . . . .
C4 C 0.2239(6) 0.56818(18) 0.62290(19) 0.0392(12) Uani 1 1 d . . . . .
H4 H 0.2173 0.5377 0.6346 0.047 Uiso 1 1 calc R . . . .
C5 C 0.1753(5) 0.57978(17) 0.5742(2) 0.0342(11) Uani 1 1 d . . . . .
C6 C 0.1870(5) 0.62519(17) 0.5583(2) 0.0394(12) Uani 1 1 d . . . . .
H6 H 0.1551 0.6342 0.5257 0.047 Uiso 1 1 calc R . . . .
C7 C 0.2442(6) 0.65692(19) 0.5893(2) 0.0430(13) Uani 1 1 d . . . . .
H7 H 0.2508 0.6876 0.5781 0.052 Uiso 1 1 calc R . . . .
C8 C 0.1101(5) 0.54495(17) 0.54464(19) 0.0351(11) Uani 1 1 d . . . . .
C9 C 0.0470(5) 0.50791(17) 0.5641(2) 0.0364(11) Uani 1 1 d . . . . .
H9 H 0.0444 0.4980 0.5989 0.044 Uiso 1 1 calc R . . . .
C10 C 0.0124(5) 0.51207(18) 0.4783(2) 0.0332(11) Uani 1 1 d . . . . .
C11 C 0.1500(5) 0.57620(17) 0.45386(19) 0.0351(11) Uani 1 1 d . . . . .
C12 C 0.2772(5) 0.5798(2) 0.4526(2) 0.0422(12) Uani 1 1 d . . . . .
H12 H 0.3263 0.5636 0.4768 0.051 Uiso 1 1 calc R . . . .
C13 C 0.3333(5) 0.6071(2) 0.4161(2) 0.0446(13) Uani 1 1 d . . . . .
H13 H 0.4210 0.6097 0.4160 0.054 Uiso 1 1 calc R . . . .
C14 C 0.2656(6) 0.6307(2) 0.3797(2) 0.0445(14) Uani 1 1 d . . . . .
C15 C 0.1368(6) 0.6251(3) 0.3809(3) 0.062(2) Uani 1 1 d . . . . .
H15 H 0.0874 0.6400 0.3557 0.074 Uiso 1 1 calc R . . . .
C16 C 0.0802(6) 0.5986(2) 0.4176(3) 0.0528(16) Uani 1 1 d . . . . .
H16 H -0.0074 0.5958 0.4180 0.063 Uiso 1 1 calc R . . . .
C17 C 0.3257(7) 0.6602(3) 0.3377(3) 0.066(2) Uani 1 1 d . . . . .
C18 C 0.4620(8) 0.6609(4) 0.3389(4) 0.086(3) Uani 1 1 d . . . . .
H18A H 0.4901 0.6720 0.3725 0.128 Uiso 1 1 calc GR . . . .
H18B H 0.4928 0.6811 0.3117 0.128 Uiso 1 1 calc GR . . . .
H18C H 0.4938 0.6301 0.3332 0.128 Uiso 1 1 calc GR . . . .
C19 C 0.2708(10) 0.7057(4) 0.3392(6) 0.130(6) Uani 1 1 d . . . . .
H19A H 0.1803 0.7031 0.3392 0.195 Uiso 1 1 calc GR . . . .
H19B H 0.2977 0.7230 0.3089 0.195 Uiso 1 1 calc GR . . . .
H19C H 0.2978 0.7214 0.3706 0.195 Uiso 1 1 calc GR . . . .
C20 C 0.2889(13) 0.6408(7) 0.2838(4) 0.162(8) Uani 1 1 d . . . . .
H20A H 0.2035 0.6296 0.2850 0.242 Uiso 1 1 calc GR . . . .
H20B H 0.3447 0.6158 0.2747 0.242 Uiso 1 1 calc GR . . . .
H20C H 0.2955 0.6649 0.2578 0.242 Uiso 1 1 calc GR . . . .


_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
Sb1 F1 1.626(18) . ?
Sb1 F2 1.596(13) . ?
Sb1 F2 1.596(13) 6_465 ?
Sb1 F3 1.584(12) . ?
Sb1 F3 1.584(12) 6_465 ?
Sb1 F4 1.573(13) . ?
Sb2 F5 1.638(11) 3 ?
Sb2 F5 1.638(11) . ?
Sb2 F6 1.691(11) . ?
Sb2 F6 1.691(11) 3 ?
Sb2 F7 1.713(16) . ?
Sb2 F8 1.672(12) . ?
Ag1 N1 2.260(4) 8_466 ?
Ag1 N1 2.260(4) 6_565 ?
Ag1 N1 2.260(4) 3_656 ?
Ag1 N1 2.260(4) . ?
N1 C1 1.137(7) . ?
N2 C8 1.405(6) . ?
N2 C10 1.391(6) . ?
N2 C11 1.432(6) . ?
C1 C2 1.436(7) . ?
C2 C3 1.386(8) . ?
C2 C7 1.388(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.379(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.411(7) . ?
C5 C6 1.404(7) . ?
C5 C8 1.460(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.378(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.380(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.403(8) 9_566 ?
C10 C9 1.403(8) 9_566 ?
C10 C10 1.356(11) 9_566 ?
C11 C12 1.379(8) . ?
C11 C16 1.373(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.382(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.380(8) . ?
C14 C15 1.401(9) . ?
C14 C17 1.537(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.375(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.473(11) . ?
C17 C19 1.465(13) . ?
C17 C20 1.560(16) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?

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
F2 Sb1 F1 86.9(9) . . ?
F2 Sb1 F1 86.9(9) 6_465 . ?
F2 Sb1 F2 173.7(19) . 6_465 ?
F3 Sb1 F1 85.7(8) 6_465 . ?
F3 Sb1 F1 85.7(8) . . ?
F3 Sb1 F2 96.6(12) . . ?
F3 Sb1 F2 96.6(12) 6_465 6_465 ?
F3 Sb1 F2 83.0(12) . 6_465 ?
F3 Sb1 F2 83.0(12) 6_465 . ?
F3 Sb1 F3 171.4(17) . 6_465 ?
F4 Sb1 F1 180.0 . . ?
F4 Sb1 F2 93.1(10) . . ?
F4 Sb1 F2 93.1(10) . 6_465 ?
F4 Sb1 F3 94.3(8) . . ?
F4 Sb1 F3 94.3(8) . 6_465 ?
F5 Sb2 F5 175.9(12) 3 . ?
F5 Sb2 F6 94.5(6) 3 . ?
F5 Sb2 F6 85.5(6) . . ?
F5 Sb2 F6 85.5(6) 3 3 ?
F5 Sb2 F6 94.5(6) . 3 ?
F5 Sb2 F7 87.9(6) 3 . ?
F5 Sb2 F7 87.9(6) . . ?
F5 Sb2 F8 92.1(6) . . ?
F5 Sb2 F8 92.1(6) 3 . ?
F6 Sb2 F6 179.1(10) . 3 ?
F6 Sb2 F7 90.5(5) 3 . ?
F6 Sb2 F7 90.5(5) . . ?
F8 Sb2 F6 89.5(5) . . ?
F8 Sb2 F6 89.5(5) . 3 ?
F8 Sb2 F7 180.0 . . ?
N1 Ag1 N1 104.2(3) 8_466 6_565 ?
N1 Ag1 N1 104.2(3) . 3_656 ?
N1 Ag1 N1 102.0(2) 8_466 3_656 ?
N1 Ag1 N1 123.1(3) 6_565 3_656 ?
N1 Ag1 N1 123.1(3) . 8_466 ?
N1 Ag1 N1 102.0(3) . 6_565 ?
C1 N1 Ag1 176.0(5) . . ?
C8 N2 C11 129.3(4) . . ?
C10 N2 C8 106.3(4) . . ?
C10 N2 C11 123.2(4) . . ?
N1 C1 C2 179.5(7) . . ?
C3 C2 C1 118.7(5) . . ?
C3 C2 C7 120.4(5) . . ?
C7 C2 C1 120.9(5) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 C2 119.2(5) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4 119.1 . . ?
C3 C4 C5 121.8(5) . . ?
C5 C4 H4 119.1 . . ?
C4 C5 C8 118.7(5) . . ?
C6 C5 C4 117.4(5) . . ?
C6 C5 C8 123.8(5) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 C5 120.9(5) . . ?
C7 C6 H6 119.6 . . ?
C2 C7 H7 119.8 . . ?
C6 C7 C2 120.3(5) . . ?
C6 C7 H7 119.8 . . ?
N2 C8 C5 123.0(4) . . ?
C9 C8 N2 109.6(4) . . ?
C9 C8 C5 126.9(5) . . ?
C8 C9 H9 127.2 . . ?
C8 C9 C10 105.7(5) . 9_566 ?
C10 C9 H9 127.2 9_566 . ?
N2 C10 C9 141.6(5) . 9_566 ?
C10 C10 N2 108.5(6) 9_566 . ?
C10 C10 C9 109.9(6) 9_566 9_566 ?
C12 C11 N2 121.3(5) . . ?
C16 C11 N2 119.1(5) . . ?
C16 C11 C12 119.6(5) . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.9(5) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 119.1 . . ?
C14 C13 C12 121.9(5) . . ?
C14 C13 H13 119.1 . . ?
C13 C14 C15 116.9(6) . . ?
C13 C14 C17 123.0(6) . . ?
C15 C14 C17 120.0(6) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 C14 121.5(6) . . ?
C16 C15 H15 119.2 . . ?
C11 C16 C15 120.2(6) . . ?
C11 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C14 C17 C20 108.8(7) . . ?
C18 C17 C14 114.5(6) . . ?
C18 C17 C20 106.2(9) . . ?
C19 C17 C14 109.0(7) . . ?
C19 C17 C18 113.0(8) . . ?
C19 C17 C20 104.8(11) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 C8 C9 C10 0.8(6) . . . 9_566 ?
N2 C11 C12 C13 -179.8(5) . . . . ?
N2 C11 C16 C15 -179.2(6) . . . . ?
C1 C2 C3 C4 -179.7(5) . . . . ?
C1 C2 C7 C6 179.9(6) . . . . ?
C2 C3 C4 C5 -0.9(9) . . . . ?
C3 C2 C7 C6 -1.3(9) . . . . ?
C3 C4 C5 C6 0.1(8) . . . . ?
C3 C4 C5 C8 -176.5(5) . . . . ?
C4 C5 C6 C7 0.1(9) . . . . ?
C4 C5 C8 N2 -161.6(5) . . . . ?
C4 C5 C8 C9 27.5(8) . . . . ?
C5 C6 C7 C2 0.5(9) . . . . ?
C5 C8 C9 C10 172.7(5) . . . 9_566 ?
C6 C5 C8 N2 22.0(8) . . . . ?
C6 C5 C8 C9 -148.9(6) . . . . ?
C7 C2 C3 C4 1.5(8) . . . . ?
C8 N2 C10 C9 -179.4(7) . . . 9_566 ?
C8 N2 C10 C10 0.4(7) . . . 9_566 ?
C8 N2 C11 C12 45.6(8) . . . . ?
C8 N2 C11 C16 -136.3(6) . . . . ?
C8 C5 C6 C7 176.5(5) . . . . ?
C10 N2 C8 C5 -173.0(5) . . . . ?
C10 N2 C8 C9 -0.8(6) . . . . ?
C10 N2 C11 C12 -120.4(6) . . . . ?
C10 N2 C11 C16 57.8(7) . . . . ?
C11 N2 C8 C5 19.2(8) . . . . ?
C11 N2 C8 C9 -168.5(5) . . . . ?
C11 N2 C10 C9 -10.7(10) . . . 9_566 ?
C11 N2 C10 C10 169.1(5) . . . 9_566 ?
C11 C12 C13 C14 -1.0(10) . . . . ?
C12 C11 C16 C15 -1.1(10) . . . . ?
C12 C13 C14 C15 -1.0(10) . . . . ?
C12 C13 C14 C17 -178.2(7) . . . . ?
C13 C14 C15 C16 2.0(12) . . . . ?
C13 C14 C17 C18 0.7(12) . . . . ?
C13 C14 C17 C19 -126.9(9) . . . . ?
C13 C14 C17 C20 119.3(10) . . . . ?
C14 C15 C16 C11 -1.0(12) . . . . ?
C15 C14 C17 C18 -176.5(9) . . . . ?
C15 C14 C17 C19 55.9(11) . . . . ?
C15 C14 C17 C20 -57.9(12) . . . . ?
C16 C11 C12 C13 2.1(9) . . . . ?
C17 C14 C15 C16 179.4(7) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT922_1                   
;
PROBLEM: wR2 in the CIF and FCF Differ by ...............     0.0097 Check 
RESPONSE: As far as we can tell, this and the other small mismatches in the
calculated and reported data for this compound are due to rounding issues,
possibly due to the high symmetry Ccca cell setting and overlap of multiple
partial occupancy atoms with symmetry elements, for which we can see no
obvious solution between the SHELXL/OLEX2 refinement data and CHECKCIF
calculated values.
;
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1840308'
_audit_update_record             
;
2018-04-28 deposited with the CCDC.
2018-07-04 downloaded from the CCDC.
;
_audit_creation_date             2018-04-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.18 svn.r3501 for OlexSys, GUI svn.r5488)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H24 Cd N6 O4'
_chemical_formula_sum            'C38 H24 Cd N6 O4'
_chemical_formula_weight         741.03
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           179
_space_group_name_H-M_alt        'P 65 2 2'
_space_group_name_Hall           'P 65 2 (0 0 1)'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'-x, -y, z+1/2'
'y, -x+y, z+1/6'
'x-y, x, z+5/6'
'y, x, -z+2/3'
'x-y, -y, -z'
'-x, -x+y, -z+1/3'
'-y, -x, -z+1/6'
'-x+y, y, -z+1/2'
'x, x-y, -z+5/6'

_cell_length_a                   13.4720(3)
_cell_length_b                   13.4720(3)
_cell_length_c                   100.2746(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     15761.1(8)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    8252
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      58.10
_cell_measurement_theta_min      3.79
_shelx_estimated_absorpt_T_max   0.813
_shelx_estimated_absorpt_T_min   0.455
_exptl_absorpt_coefficient_mu    3.593
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.5728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0970 before and 0.0785 after correction. The Ratio of minimum to maximum transmission is 0.7621. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    0.937
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             4488
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0983
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       111
_diffrn_reflns_limit_l_min       -111
_diffrn_reflns_number            71590
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        58.952
_diffrn_reflns_theta_max         58.952
_diffrn_reflns_theta_min         2.644
_diffrn_ambient_temperature      99.99
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.624
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                6647
_reflns_number_total             7532
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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         0.576
_refine_diff_density_min         -0.727
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.103(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         7532
_refine_ls_number_restraints     138
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0550
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0956P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1415
_refine_ls_wR_factor_ref         0.1458
_refine_special_details          
'Refined as a 2-component inversion twin.,SQUEEZE'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.897(15)
 0.103(15)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Restrained distances
 C15-C16 \\sim C14-C15 \\sim C14-C19 \\sim C19-C18 \\sim C18-C17 \\sim C16-C17
 with sigma of 0.01
 C24-C23 \\sim C22-C23 \\sim C22-C21 \\sim C26-C21 \\sim C25-C26 \\sim C25-C24
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C20) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
5. Rigid body (RIGU) restrains
 O5, C21, C22, C23, C24, C25, C26, C27
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O4, C14, C15, C16, C17, C18, C19, C20
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Others
 Fixed Sof: O4(0.5) O5(0.5) C14(0.5) C15(0.5) H15(0.5) C16(0.5) H16(0.5)
 C17(0.5) C18(0.5) H18(0.5) C19(0.5) H19(0.5) C20(0.5) C21(0.5) C22(0.5)
 H22(0.5) C23(0.5) H23(0.5) C24(0.5) C25(0.5) H25(0.5) C26(0.5) H26(0.5)
 C27(0.5)
7.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C12(H12), C15(H15), C16(H16),
 C18(H18), C19(H19), C22(H22), C23(H23), C25(H25), C26(H26), C28(H28), C29(H29),
  C30(H30), C32(H32), C33(H33), C35(H35), C36(H36), C38(H38), C39(H39),
 C41(H41), C42(H42), C43(H43), C44(H44), C45(H45)
;
_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
Cd1 Cd 0.08459(5) 0.07416(5) 0.38111(2) 0.0498(2) Uani 1 1 d . . . . .
O1 O 0.2338(5) 0.1864(5) 0.39376(5) 0.0580(15) Uani 1 1 d . . . . .
O2 O 0.0750(6) 0.1443(6) 0.40546(5) 0.0631(15) Uani 1 1 d . . . . .
O3 O 0.9739(6) 0.8156(6) 0.53616(6) 0.080(2) Uani 1 1 d . . . . .
O4 O 1.0009(12) 0.9829(11) 0.52605(12) 0.069(4) Uani 0.5 1 d . U P A -1
O5 O 1.0520(18) 0.9512(13) 0.52415(15) 0.104(7) Uani 0.5 1 d . U P A -2
N1 N 0.9243(6) 0.9277(6) 0.38856(6) 0.0659(18) Uani 1 1 d . . . . .
N2 N 0.7929(7) 0.8034(7) 0.40199(6) 0.068(2) Uani 1 1 d . . . . .
N3 N 0.5785(7) 0.5349(7) 0.44741(6) 0.071(2) Uani 1 1 d . . . . .
N4 N 0.5869(7) 0.5209(7) 0.48158(6) 0.076(3) Uani 1 1 d . . . . .
N5 N 0.3276(7) 0.3026(7) 0.52757(6) 0.066(2) Uani 1 1 d . . . . .
N6 N 0.2086(6) 0.1662(7) 0.54106(6) 0.065(2) Uani 1 1 d . . . . .
C1 C 0.1819(10) 0.1912(8) 0.40423(7) 0.063(3) Uani 1 1 d . . . . .
C2 C 0.2605(8) 0.2591(7) 0.41556(7) 0.060(2) Uani 1 1 d . . . . .
C3 C 0.2120(9) 0.2725(8) 0.42745(7) 0.066(3) Uani 1 1 d . . . . .
H3 H 0.1312 0.2383 0.4283 0.079 Uiso 1 1 calc R . . . .
C4 C 0.2828(8) 0.3355(7) 0.43782(7) 0.058(2) Uani 1 1 d . . . . .
H4 H 0.2499 0.3466 0.4457 0.069 Uiso 1 1 calc R . . . .
C5 C 0.3982(9) 0.3822(8) 0.43709(8) 0.064(2) Uani 1 1 d . . . . .
C6 C 0.4435(8) 0.3633(8) 0.42526(7) 0.062(2) Uani 1 1 d . . . . .
H6 H 0.5237 0.3921 0.4246 0.075 Uiso 1 1 calc R . . . .
C7 C 0.3746(8) 0.3046(8) 0.41474(7) 0.061(2) Uani 1 1 d . . . . .
H7 H 0.4077 0.2959 0.4068 0.073 Uiso 1 1 calc R . . . .
C8 C 0.4674(7) 0.4378(8) 0.44858(7) 0.061(2) Uani 1 1 d . . . . .
C9 C 0.4436(8) 0.4093(8) 0.46197(7) 0.071(3) Uani 1 1 d . . . . .
H9 H 0.3742 0.3504 0.4657 0.085 Uiso 1 1 calc R . . . .
C10 C 0.5454(9) 0.4874(9) 0.46893(8) 0.079(3) Uani 1 1 d . . . . .
C11 C 0.6271(8) 0.5665(8) 0.46055(8) 0.072(3) Uani 1 1 d . . . . .
C12 C 0.7203(9) 0.6434(8) 0.46787(7) 0.081(3) Uani 1 1 d . . . . .
H12 H 0.7907 0.7035 0.4645 0.097 Uiso 1 1 calc R . . . .
C13 C 0.6927(8) 0.6173(8) 0.48071(7) 0.072(3) Uani 1 1 d . . . . .
C14 C 0.760(2) 0.6832(14) 0.49235(19) 0.049(4) Uani 0.5 1 d D U P A -1
C15 C 0.789(2) 0.6334(18) 0.5026(2) 0.068(7) Uani 0.5 1 d D U P A -1
H15 H 0.7580 0.5528 0.5024 0.082 Uiso 0.5 1 calc R . P A -1
C16 C 0.860(2) 0.6939(13) 0.51320(18) 0.060(5) Uani 0.5 1 d D U P A -1
H16 H 0.8855 0.6582 0.5194 0.072 Uiso 0.5 1 calc R . P A -1
C17 C 0.8917(18) 0.8083(13) 0.51433(15) 0.060(5) Uani 0.5 1 d D U P A -1
C18 C 0.8659(17) 0.8627(15) 0.50421(13) 0.072(5) Uani 0.5 1 d D U P A -1
H18 H 0.8903 0.9420 0.5049 0.086 Uiso 0.5 1 calc R . P A -1
C19 C 0.8044(18) 0.8006(13) 0.49309(15) 0.069(6) Uani 0.5 1 d D U P A -1
H19 H 0.7928 0.8395 0.4859 0.083 Uiso 0.5 1 calc R . P A -1
C20 C 0.9586(17) 0.8708(17) 0.52606(17) 0.052(4) Uani 0.5 1 d . U P A -1
C21 C 0.782(3) 0.6636(15) 0.4924(3) 0.072(9) Uani 0.5 1 d D U P A -2
C22 C 0.774(2) 0.6027(18) 0.50377(19) 0.054(5) Uani 0.5 1 d D U P A -2
H22 H 0.7265 0.5218 0.5041 0.064 Uiso 0.5 1 calc R . P A -2
C23 C 0.837(2) 0.6629(14) 0.5146(2) 0.054(4) Uani 0.5 1 d D U P A -2
H23 H 0.8286 0.6237 0.5228 0.065 Uiso 0.5 1 calc R . P A -2
C24 C 0.9132(14) 0.7789(12) 0.51395(14) 0.040(3) Uani 0.5 1 d D U P A -2
C25 C 0.9273(17) 0.8343(15) 0.50194(13) 0.070(5) Uani 0.5 1 d D U P A -2
H25 H 0.9878 0.9111 0.5009 0.084 Uiso 0.5 1 calc R . P A -2
C26 C 0.8547(14) 0.7799(14) 0.49142(15) 0.055(4) Uani 0.5 1 d D U P A -2
H26 H 0.8546 0.8211 0.4837 0.065 Uiso 0.5 1 calc R . P A -2
C27 C 0.9858(18) 0.8464(17) 0.5257(2) 0.046(4) Uani 0.5 1 d . U P A -2
C28 C 0.9004(7) 0.8858(7) 0.40085(7) 0.055(2) Uani 1 1 d . . . . .
H28 H 0.9542 0.9120 0.4080 0.066 Uiso 1 1 calc R . . . .
C29 C 0.8198(8) 0.8756(11) 0.38174(9) 0.094(4) Uani 1 1 d . . . . .
H29 H 0.8082 0.8946 0.3730 0.113 Uiso 1 1 calc R . . . .
C30 C 0.7341(10) 0.7905(10) 0.38989(8) 0.101(5) Uani 1 1 d . . . . .
H30 H 0.6564 0.7377 0.3878 0.121 Uiso 1 1 calc R . . . .
C31 C 0.7358(8) 0.7326(9) 0.41396(7) 0.069(3) Uani 1 1 d . . . . .
C32 C 0.6222(7) 0.6889(9) 0.41564(8) 0.063(2) Uani 1 1 d . . . . .
H32 H 0.5791 0.7018 0.4091 0.075 Uiso 1 1 calc R . . . .
C33 C 0.5679(9) 0.6251(8) 0.42696(8) 0.067(3) Uani 1 1 d . . . . .
H33 H 0.4879 0.5936 0.4283 0.080 Uiso 1 1 calc R . . . .
C34 C 0.6342(9) 0.6094(9) 0.43613(7) 0.073(3) Uani 1 1 d . . . . .
C35 C 0.7476(9) 0.6560(10) 0.43433(8) 0.084(3) Uani 1 1 d . . . . .
H35 H 0.7918 0.6442 0.4408 0.101 Uiso 1 1 calc R . . . .
C36 C 0.8006(9) 0.7205(10) 0.42327(8) 0.087(4) Uani 1 1 d . . . . .
H36 H 0.8813 0.7558 0.4222 0.104 Uiso 1 1 calc R . . . .
C37 C 0.5161(8) 0.4638(8) 0.49338(8) 0.069(3) Uani 1 1 d . . . . .
C38 C 0.4596(10) 0.3458(9) 0.49428(8) 0.084(4) Uani 1 1 d . . . . .
H38 H 0.4640 0.3015 0.4872 0.101 Uiso 1 1 calc R . . . .
C39 C 0.3967(10) 0.2925(9) 0.50551(8) 0.079(3) Uani 1 1 d . . . . .
H39 H 0.3580 0.2114 0.5063 0.095 Uiso 1 1 calc R . . . .
C40 C 0.3909(9) 0.3605(8) 0.51568(7) 0.063(2) Uani 1 1 d . . . . .
C41 C 0.4447(10) 0.4771(9) 0.51476(8) 0.076(3) Uani 1 1 d . . . . .
H41 H 0.4388 0.5213 0.5218 0.091 Uiso 1 1 calc R . . . .
C42 C 0.5069(9) 0.5288(9) 0.50366(7) 0.072(3) Uani 1 1 d . . . . .
H42 H 0.5444 0.6098 0.5029 0.087 Uiso 1 1 calc R . . . .
C43 C 0.3588(9) 0.3432(8) 0.54069(8) 0.067(3) Uani 1 1 d . . . . .
H43 H 0.4215 0.4146 0.5435 0.080 Uiso 1 1 calc R . . . .
C44 C 0.2806(8) 0.2591(8) 0.54847(8) 0.071(3) Uani 1 1 d . . . . .
H44 H 0.2764 0.2639 0.5579 0.085 Uiso 1 1 calc R . . . .
C45 C 0.2387(8) 0.1978(9) 0.52819(7) 0.070(3) Uani 1 1 d . . . . .
H45 H 0.2011 0.1510 0.5207 0.084 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
Cd1 O1 2.213(6) . ?
Cd1 O2 2.645(5) . ?
Cd1 O3 2.347(6) 6_544 ?
Cd1 N1 2.203(7) 1_445 ?
Cd1 N6 2.255(7) 6_554 ?
Cd1 C1 2.741(8) . ?
O1 C1 1.280(11) . ?
O2 C1 1.257(12) . ?
O3 Cd1 2.346(6) 5_665 ?
O3 C20 1.33(2) . ?
O3 C27 1.11(2) . ?
O4 C20 1.32(2) . ?
O5 C27 1.25(2) . ?
N1 Cd1 2.203(7) 1_665 ?
N1 C28 1.327(10) . ?
N1 C29 1.398(11) . ?
N2 C28 1.318(11) . ?
N2 C30 1.411(11) . ?
N2 C31 1.486(10) . ?
N3 C8 1.417(11) . ?
N3 C11 1.438(10) . ?
N3 C34 1.448(11) . ?
N4 C10 1.369(10) . ?
N4 C13 1.369(12) . ?
N4 C37 1.472(10) . ?
N5 C40 1.446(10) . ?
N5 C43 1.406(10) . ?
N5 C45 1.319(12) . ?
N6 Cd1 2.255(7) 5 ?
N6 C44 1.358(11) . ?
N6 C45 1.356(9) . ?
C1 C2 1.511(12) . ?
C2 C3 1.414(12) . ?
C2 C7 1.343(13) . ?
C3 H3 0.9500 . ?
C3 C4 1.379(12) . ?
C4 H4 0.9500 . ?
C4 C5 1.357(13) . ?
C5 C6 1.414(12) . ?
C5 C8 1.435(11) . ?
C6 H6 0.9500 . ?
C6 C7 1.366(11) . ?
C7 H7 0.9500 . ?
C8 C9 1.390(10) . ?
C9 H9 0.9500 . ?
C9 C10 1.426(13) . ?
C10 C11 1.370(12) . ?
C11 C12 1.374(11) . ?
C12 H12 0.9500 . ?
C12 C13 1.337(11) . ?
C13 C14 1.47(2) . ?
C13 C21 1.57(2) . ?
C14 C15 1.389(12) . ?
C14 C19 1.384(12) . ?
C15 H15 0.9500 . ?
C15 C16 1.387(12) . ?
C16 H16 0.9500 . ?
C16 C17 1.382(12) . ?
C17 C18 1.394(12) . ?
C17 C20 1.46(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.392(12) . ?
C19 H19 0.9500 . ?
C21 C22 1.375(12) . ?
C21 C26 1.373(12) . ?
C22 H22 0.9500 . ?
C22 C23 1.371(12) . ?
C23 H23 0.9500 . ?
C23 C24 1.376(12) . ?
C24 C25 1.379(11) . ?
C24 C27 1.51(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.374(11) . ?
C26 H26 0.9500 . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.412(14) . ?
C30 H30 0.9500 . ?
C31 C32 1.347(13) . ?
C31 C36 1.343(14) . ?
C32 H32 0.9500 . ?
C32 C33 1.391(13) . ?
C33 H33 0.9500 . ?
C33 C34 1.371(14) . ?
C34 C35 1.342(15) . ?
C35 H35 0.9500 . ?
C35 C36 1.369(13) . ?
C36 H36 0.9500 . ?
C37 C38 1.380(14) . ?
C37 C42 1.398(13) . ?
C38 H38 0.9500 . ?
C38 C39 1.377(12) . ?
C39 H39 0.9500 . ?
C39 C40 1.399(13) . ?
C40 C41 1.364(14) . ?
C41 H41 0.9500 . ?
C41 C42 1.357(13) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C43 C44 1.345(12) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?

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
O1 Cd1 O2 54.3(2) . . ?
O1 Cd1 O3 100.2(2) . 6_544 ?
O1 Cd1 N6 97.4(3) . 6_554 ?
O1 Cd1 C1 27.4(3) . . ?
O2 Cd1 C1 26.9(3) . . ?
O3 Cd1 O2 140.7(2) 6_544 . ?
O3 Cd1 C1 122.2(3) 6_544 . ?
N1 Cd1 O1 124.5(2) 1_445 . ?
N1 Cd1 O2 78.8(2) 1_445 . ?
N1 Cd1 O3 99.2(3) 1_445 6_544 ?
N1 Cd1 N6 107.0(3) 1_445 6_554 ?
N1 Cd1 C1 101.6(3) 1_445 . ?
N6 Cd1 O2 84.9(2) 6_554 . ?
N6 Cd1 O3 131.6(2) 6_554 6_544 ?
N6 Cd1 C1 91.7(3) 6_554 . ?
C1 O1 Cd1 99.9(6) . . ?
C1 O2 Cd1 80.8(5) . . ?
C20 O3 Cd1 89.6(9) . 5_665 ?
C27 O3 Cd1 101.0(11) . 5_665 ?
C28 N1 Cd1 128.1(6) . 1_665 ?
C28 N1 C29 105.8(7) . . ?
C29 N1 Cd1 125.0(6) . 1_665 ?
C28 N2 C30 110.0(7) . . ?
C28 N2 C31 127.5(7) . . ?
C30 N2 C31 122.5(8) . . ?
C8 N3 C11 108.2(6) . . ?
C8 N3 C34 130.3(7) . . ?
C11 N3 C34 120.6(7) . . ?
C10 N4 C13 108.3(7) . . ?
C10 N4 C37 121.4(7) . . ?
C13 N4 C37 129.9(7) . . ?
C43 N5 C40 125.5(8) . . ?
C45 N5 C40 126.3(7) . . ?
C45 N5 C43 107.8(7) . . ?
C44 N6 Cd1 129.5(5) . 5 ?
C45 N6 Cd1 124.8(6) . 5 ?
C45 N6 C44 105.5(7) . . ?
O1 C1 Cd1 52.7(4) . . ?
O1 C1 C2 114.4(9) . . ?
O2 C1 Cd1 72.3(5) . . ?
O2 C1 O1 124.9(8) . . ?
O2 C1 C2 120.7(8) . . ?
C2 C1 Cd1 166.9(8) . . ?
C3 C2 C1 118.9(9) . . ?
C7 C2 C1 121.7(8) . . ?
C7 C2 C3 119.4(8) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.5(10) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 119.2 . . ?
C5 C4 C3 121.6(9) . . ?
C5 C4 H4 119.2 . . ?
C4 C5 C6 117.4(8) . . ?
C4 C5 C8 119.6(8) . . ?
C6 C5 C8 122.7(9) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 C5 121.5(9) . . ?
C7 C6 H6 119.3 . . ?
C2 C7 C6 120.5(8) . . ?
C2 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
N3 C8 C5 121.8(7) . . ?
C9 C8 N3 109.0(7) . . ?
C9 C8 C5 129.2(8) . . ?
C8 C9 H9 127.3 . . ?
C8 C9 C10 105.4(8) . . ?
C10 C9 H9 127.3 . . ?
N4 C10 C9 141.3(8) . . ?
N4 C10 C11 106.0(8) . . ?
C11 C10 C9 112.1(7) . . ?
C10 C11 N3 105.2(7) . . ?
C10 C11 C12 109.6(7) . . ?
C12 C11 N3 145.3(8) . . ?
C11 C12 H12 126.7 . . ?
C13 C12 C11 106.7(8) . . ?
C13 C12 H12 126.7 . . ?
N4 C13 C14 123.8(11) . . ?
N4 C13 C21 123.9(11) . . ?
C12 C13 N4 109.4(7) . . ?
C12 C13 C14 126.8(11) . . ?
C12 C13 C21 123.8(14) . . ?
C15 C14 C13 122.2(14) . . ?
C19 C14 C13 121.2(13) . . ?
C19 C14 C15 116.5(16) . . ?
C14 C15 H15 117.9 . . ?
C16 C15 C14 124.2(18) . . ?
C16 C15 H15 117.9 . . ?
C15 C16 H16 121.4 . . ?
C17 C16 C15 117.1(18) . . ?
C17 C16 H16 121.4 . . ?
C16 C17 C18 120.5(15) . . ?
C16 C17 C20 117.8(14) . . ?
C18 C17 C20 121.7(14) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.8(16) . . ?
C19 C18 H18 120.1 . . ?
C14 C19 C18 121.2(16) . . ?
C14 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
O3 C20 C17 120.8(15) . . ?
O4 C20 O3 122.7(14) . . ?
O4 C20 C17 116.6(14) . . ?
C22 C21 C13 124.4(16) . . ?
C26 C21 C13 111.3(13) . . ?
C26 C21 C22 122.7(19) . . ?
C21 C22 H22 121.2 . . ?
C23 C22 C21 117.7(19) . . ?
C23 C22 H22 121.2 . . ?
C22 C23 H23 119.3 . . ?
C22 C23 C24 121.3(18) . . ?
C24 C23 H23 119.3 . . ?
C23 C24 C25 118.8(15) . . ?
C23 C24 C27 122.2(13) . . ?
C25 C24 C27 118.9(14) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 C24 120.8(15) . . ?
C26 C25 H25 119.6 . . ?
C21 C26 C25 117.5(16) . . ?
C21 C26 H26 121.2 . . ?
C25 C26 H26 121.2 . . ?
O3 C27 O5 115.6(17) . . ?
O3 C27 C24 125.7(18) . . ?
O5 C27 C24 117.6(16) . . ?
N1 C28 H28 124.2 . . ?
N2 C28 N1 111.7(7) . . ?
N2 C28 H28 124.2 . . ?
N1 C29 H29 125.3 . . ?
N1 C29 C30 109.5(8) . . ?
C30 C29 H29 125.3 . . ?
N2 C30 C29 102.5(9) . . ?
N2 C30 H30 128.7 . . ?
C29 C30 H30 128.7 . . ?
C32 C31 N2 119.4(9) . . ?
C36 C31 N2 118.7(9) . . ?
C36 C31 C32 121.7(8) . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.3(9) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 121.3 . . ?
C34 C33 C32 117.4(10) . . ?
C34 C33 H33 121.3 . . ?
C33 C34 N3 118.6(10) . . ?
C35 C34 N3 120.3(9) . . ?
C35 C34 C33 121.0(9) . . ?
C34 C35 H35 119.4 . . ?
C34 C35 C36 121.1(10) . . ?
C36 C35 H35 119.4 . . ?
C31 C36 C35 118.4(10) . . ?
C31 C36 H36 120.8 . . ?
C35 C36 H36 120.8 . . ?
C38 C37 N4 119.7(9) . . ?
C38 C37 C42 120.2(8) . . ?
C42 C37 N4 120.2(9) . . ?
C37 C38 H38 120.1 . . ?
C39 C38 C37 119.7(10) . . ?
C39 C38 H38 120.1 . . ?
C38 C39 H39 120.8 . . ?
C38 C39 C40 118.4(10) . . ?
C40 C39 H39 120.8 . . ?
C39 C40 N5 117.2(9) . . ?
C41 C40 N5 120.5(8) . . ?
C41 C40 C39 122.2(8) . . ?
C40 C41 H41 120.6 . . ?
C42 C41 C40 118.8(9) . . ?
C42 C41 H41 120.6 . . ?
C37 C42 H42 119.7 . . ?
C41 C42 C37 120.6(10) . . ?
C41 C42 H42 119.7 . . ?
N5 C43 H43 127.5 . . ?
C44 C43 N5 105.0(8) . . ?
C44 C43 H43 127.5 . . ?
N6 C44 H44 124.5 . . ?
C43 C44 N6 110.9(7) . . ?
C43 C44 H44 124.5 . . ?
N5 C45 N6 110.5(8) . . ?
N5 C45 H45 124.7 . . ?
N6 C45 H45 124.7 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.897(15)
2 0.103(15)

# start Validation Reply Form
_vrf_THETM01_3                   
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: This is due to the extremely long c unit cell edge. Collecting
data on a Bruker APEX-II duo necessitated a crystal to detector distance
of 90mm, in order to resolve individual reflections. 
Under these circumstances (with Cu Ka radiation and a standard
format CCD detector) even collecting data to completeness at resolution
0.95 Angstroms required three days of continuous measuring in 23 runs,
and collection to the standard 0.83 Angstrom resolution was not
practically feasible. We have no doubt that the structure model presented
is appropriate and indicative of the true structure and that no benefit
to the data quality would have been achieved with several additional
weeks of data collection.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1818943'
_audit_update_record             
;
2018-01-23 deposited with the CCDC.
2018-07-04 downloaded from the CCDC.
;

_audit_creation_date             2018-01-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C120 H108 N6 O13 Zn4'
_chemical_formula_sum            'C120 H108 N6 O13 Zn4'
_chemical_formula_weight         2103.60
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   22.5696(8)
_cell_length_b                   22.7345(8)
_cell_length_c                   22.7582(8)
_cell_angle_alpha                89.484(2)
_cell_angle_beta                 75.944(2)
_cell_angle_gamma                87.829(2)
_cell_volume                     11319.7(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9873
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      54.196
_cell_measurement_theta_min      2.47
_shelx_estimated_absorpt_T_max   0.925
_shelx_estimated_absorpt_T_min   0.893
_exptl_absorpt_coefficient_mu    0.725
_exptl_absorpt_correction_T_max  0.7507
_exptl_absorpt_correction_T_min  0.6451
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0581 before and 0.0467 after correction. The Ratio of minimum to maximum transmission is 0.8593. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.617
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2188
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_unetI/netI     0.0575
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            63193
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        54.336
_diffrn_reflns_theta_max         54.336
_diffrn_reflns_theta_min         1.945
_diffrn_ambient_temperature      99.99
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18928
_reflns_number_total             27389
_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 V8.35A (2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.35A (2016)'
_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         0.794
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1225
_refine_ls_number_reflns         27389
_refine_ls_number_restraints     388
_refine_ls_R_factor_all          0.0886
_refine_ls_R_factor_gt           0.0700
_refine_ls_restrained_S_all      1.051
_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)+(0.1677P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2148
_refine_ls_wR_factor_ref         0.2307
_refine_special_details          
;Two of the three unique ligand molecules (C1 - C80) were relatively
well ordered and required only minimal RIGU or ISOR restraints to 
maintain the tert-butyl groups into sensible behaviour. However, the
third unique ligand molecule C81 - C120 showed evidence of severe 
disorder (see manuscript ESI), mostly involving the central pyrrole
rings and attached t-butylphenyl groups. With the relatively low
resolution dataset we were unable to model the minor contributors to
a satisfactory level to justify the additional parameters and restraints
needed, so only the most significant contributor was modelled. This
necessitated heavy use of Uij and DFIX restraints, as well as AFIX
constraints on the two six-membered rings and one of the five-membered
rings to ensure chemically reasonable geometry was maintained. In addition,
EADP was used to prevent the emergence of NPDs on one of the phenyl rings.
It must be noted that this assignment was based on the positions and
geometries of the other two ligand molecules within the asymmetric unit,
and the most chemically reasonable assignment of the diffuse electron density
in this position, and atom positions are not necessarily representative
of individual Fourier difference peaks, and as such, calculated bond
lengths and angles for this residue are not to be considered especially
reliable.,SQUEEZE
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C61-C63
 2.6 with sigma of 0.02
 C62-C61
 2.6 with sigma of 0.02
 C62-C63
 2.6 with sigma of 0.02
 N5-C89
 2.298 with sigma of 0.02
 C88-C90
 2.298 with sigma of 0.02
 C89-C91
 2.298 with sigma of 0.02
 C90-N5
 2.298 with sigma of 0.02
 C111-N6
 1.41 with sigma of 0.02
 C112-N6
 2.41 with sigma of 0.02
 C116-N6
 2.41 with sigma of 0.02
 C104-C103 = C104-C101 = C104-C102
 1.5 with sigma of 0.02
 C103-C102
 2.57 with sigma of 0.02
 C101-C102
 2.57 with sigma of 0.02
 C101-C103
 2.57 with sigma of 0.02
 C118-C120
 2.57 with sigma of 0.02
 C118-C117
 1.5 with sigma of 0.02
 C113-C117
 2.6 with sigma of 0.02
 C117-C115
 2.6 with sigma of 0.02
 N5-C107
 2.41 with sigma of 0.02
 N5-C109
 2.41 with sigma of 0.02
 C108-N5
 1.41 with sigma of 0.02
 C104-C105
 1.55 with sigma of 0.02
 C106-C102
 2.9 with sigma of 0.02
 C104-C110
 2.6 with sigma of 0.02
 C106-C104
 2.6 with sigma of 0.02
 C106-C103
 2.9 with sigma of 0.02
 C105-C103
 2.46 with sigma of 0.02
 C102-C105
 2.46 with sigma of 0.02
 C101-C105
 2.46 with sigma of 0.02
 C118-C119
 2.57 with sigma of 0.01
 C119-C120
 2.57 with sigma of 0.01
 C117-C114 = C119-C117 = C117-C120
 1.5 with sigma of 0.02
 C61-C64 \\sim C62-C64 \\sim C63-C64
 with sigma of 0.01
 C23-C24 \\sim C22-C24 \\sim C21-C24
 with sigma of 0.01
3. Restrained planarity
 C104, C105, C106, C110
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C91) \\sim Ueq, Uanis(C90) \\sim Ueq, Uanis(N6) \\sim Ueq, Uanis(C93)
\\sim Ueq, Uanis(C89) \\sim Ueq, Uanis(C88) \\sim Ueq, Uanis(C92) \\sim Ueq,
Uanis(N5) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.02
Uanis(C107) \\sim Ueq, Uanis(C109) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.02
Uanis(C21) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C23) \\sim Ueq: with sigma of
0.02 and sigma for terminal atoms of 0.02
Uanis(C105) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.02
Uanis(C61) \\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(C63)
\\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.02
Uanis(C111) = Uanis(C116) = Uanis(C115) = Uanis(C114) = Uanis(C113) =
Uanis(C112)
5. Rigid body (RIGU) restrains
 C91, C90, N6, C93, C92, C89, C88, N5, C111, C116, C115, C114, C113, C112,
 C102, C120, C110, C105, C106, C107, C108, C109, C103, C101, C104, C118, C117,
 C119
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6.a Me refined with riding coordinates:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C31(H31A,H31B,
 H31C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C61(H61A,H61B,H61C), C62(H62A,
 H62B,H62C), C63(H63A,H63B,H63C), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C),
 C73(H73A,H73B,H73C), C101(H10A,H10B,H10C), C102(H10D,H10E,H10F), C103(H10G,
 H10H,H10I), C118(H11A,H11B,H11C), C119(H11D,H11E,H11F), C120(H12A,H12B,H12C)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C12(H12), C15(H15), C16(H16),
 C18(H18), C19(H19), C26(H26), C27(H27), C29(H29), C30(H30), C36(H36), C37(H37),
  C39(H39), C40(H40), C43(H43), C44(H44), C46(H46), C47(H47), C49(H49),
 C52(H52), C55(H55), C56(H56), C58(H58), C59(H59), C66(H66), C67(H67), C69(H69),
  C70(H70), C76(H76), C77(H77), C79(H79), C80(H80), C83(H83), C84(H84),
 C86(H86), C87(H87), C89(H89), C92(H92), C95(H95), C96(H96), C98(H98), C99(H99),
  C110(H110), C106(H106), C107(H107), C109(H109), C116(H116), C115(H115),
 C113(H113), C112(H112)
6.c Fitted pentagon refined as free rotating group:
 C91(C90,N6,C93,C92)
6.d Fitted hexagon refined as free rotating group:
 C110(C105,C106,C107,C108,C109), C111(C116,C115,C114,C113,C112)
;
_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
Zn1 Zn 0.82838(2) -0.12174(2) 0.58581(2) 0.04875(18) Uani 1 1 d . . . . .
Zn2 Zn 0.72676(2) -0.02048(2) 0.60334(2) 0.04764(17) Uani 1 1 d . . . . .
Zn3 Zn 0.71791(2) 0.88111(2) 0.70368(2) 0.04603(17) Uani 1 1 d . . . . .
Zn4 Zn -0.18114(2) 0.97658(2) 0.68467(2) 0.04833(17) Uani 1 1 d . . . . .
O1 O 0.79820(17) -0.04137(16) -0.23028(14) 0.0777(10) Uani 1 1 d . . . . .
O2 O 0.71725(13) -0.10002(14) -0.21319(12) 0.0597(8) Uani 1 1 d . . . . .
O3 O 0.75072(18) -0.03181(17) 0.51735(14) 0.0840(11) Uani 1 1 d . . . . .
O4 O 0.82196(16) -0.10685(16) 0.50418(14) 0.0781(10) Uani 1 1 d . . . . .
O5 O 0.63527(13) 0.89004(15) 0.69521(13) 0.0662(9) Uani 1 1 d . . . . .
O6 O 0.64152(15) 0.96384(16) 0.62811(17) 0.0785(10) Uani 1 1 d . . . . .
O7 O -0.09604(15) 0.96043(19) 0.65917(18) 0.0879(11) Uani 1 1 d . . . . .
O8 O -0.08852(14) 0.88476(17) 0.59305(16) 0.0796(10) Uani 1 1 d . . . . .
O9 O 0.73155(16) 0.06162(13) 0.61825(16) 0.0740(9) Uani 1 1 d . . . . .
O10 O 0.79539(19) 0.05787(14) 0.68143(17) 0.0873(11) Uani 1 1 d . . . . .
O11 O 0.74027(18) 0.79912(15) 0.69195(17) 0.0826(10) Uani 1 1 d . . . . .
O12 O 0.81116(18) 0.79654(15) 0.60230(17) 0.0835(11) Uani 1 1 d . . . . .
O13 O 0.77275(11) -0.07198(11) 0.64457(11) 0.0419(6) Uani 1 1 d . . . . .
N1 N 0.71551(19) -0.0693(2) 0.10372(17) 0.0897(15) Uani 1 1 d . . . . .
N2 N 0.82327(19) -0.0919(2) 0.18683(17) 0.0835(14) Uani 1 1 d . . . . .
N3 N 0.35087(18) 0.8832(2) 0.5848(2) 0.0783(12) Uani 1 1 d . . . . .
N4 N 0.20577(18) 0.8884(2) 0.6807(2) 0.0908(15) Uani 1 1 d . . . . .
N5 N 0.7765(6) 0.3699(3) 0.7016(5) 0.275(4) Uani 1 1 d D U . . .
C1 C 0.7572(2) -0.0709(2) -0.19657(19) 0.0604(12) Uani 1 1 d . . . . .
C2 C 0.7568(2) -0.0730(2) -0.1306(2) 0.0652(13) Uani 1 1 d . . . . .
C3 C 0.7107(2) -0.0987(2) -0.08832(19) 0.0644(13) Uani 1 1 d . . . . .
H3 H 0.6780 -0.1158 -0.1007 0.077 Uiso 1 1 calc R . . . .
C4 C 0.7121(2) -0.0994(3) -0.0286(2) 0.0765(15) Uani 1 1 d . . . . .
H4 H 0.6800 -0.1169 0.0004 0.092 Uiso 1 1 calc R . . . .
C5 C 0.7604(2) -0.0746(3) -0.0097(2) 0.0785(16) Uani 1 1 d . . . . .
C6 C 0.8075(3) -0.0518(3) -0.0525(2) 0.0923(19) Uani 1 1 d . . . . .
H6 H 0.8418 -0.0376 -0.0405 0.111 Uiso 1 1 calc R . . . .
C7 C 0.8060(3) -0.0491(3) -0.1126(2) 0.0897(18) Uani 1 1 d . . . . .
H7 H 0.8379 -0.0313 -0.1415 0.108 Uiso 1 1 calc R . . . .
C8 C 0.7656(2) -0.0762(3) 0.0539(2) 0.0899(18) Uani 1 1 d . . . . .
C9 C 0.8185(2) -0.0889(3) 0.0730(2) 0.0864(18) Uani 1 1 d . . . . .
H9 H 0.8587 -0.0958 0.0485 0.104 Uiso 1 1 calc R . . . .
C10 C 0.7996(3) -0.0892(3) 0.1364(2) 0.0824(17) Uani 1 1 d . . . . .
C11 C 0.7381(3) -0.0759(3) 0.1537(2) 0.0858(18) Uani 1 1 d . . . . .
C12 C 0.7219(3) -0.0685(3) 0.2179(2) 0.0936(19) Uani 1 1 d . . . . .
H12 H 0.6824 -0.0586 0.2423 0.112 Uiso 1 1 calc R . . . .
C13 C 0.7741(3) -0.0784(3) 0.2376(2) 0.0899(18) Uani 1 1 d . . . . .
C14 C 0.7804(3) -0.0778(3) 0.3001(2) 0.0844(17) Uani 1 1 d . . . . .
C15 C 0.8212(3) -0.1150(3) 0.3214(2) 0.103(2) Uani 1 1 d . . . . .
H15 H 0.8482 -0.1412 0.2943 0.124 Uiso 1 1 calc R . . . .
C16 C 0.8223(3) -0.1136(3) 0.3818(2) 0.0954(19) Uani 1 1 d . . . . .
H16 H 0.8484 -0.1406 0.3967 0.115 Uiso 1 1 calc R . . . .
C17 C 0.7854(3) -0.0730(3) 0.4209(2) 0.0772(15) Uani 1 1 d . . . . .
C18 C 0.7455(3) -0.0364(3) 0.3985(2) 0.0859(17) Uani 1 1 d . . . . .
H18 H 0.7196 -0.0087 0.4247 0.103 Uiso 1 1 calc R . . . .
C19 C 0.7428(3) -0.0394(3) 0.3397(2) 0.0886(18) Uani 1 1 d . . . . .
H19 H 0.7143 -0.0146 0.3257 0.106 Uiso 1 1 calc R . . . .
C20 C 0.7866(3) -0.0707(3) 0.4856(2) 0.0712(14) Uani 1 1 d . . . . .
C21 C 0.4642(6) 0.0799(6) 0.1412(8) 0.268(7) Uani 1 1 d D U . . .
H21A H 0.4815 0.0868 0.1759 0.402 Uiso 1 1 calc R . . . .
H21B H 0.4865 0.1022 0.1062 0.402 Uiso 1 1 calc R . . . .
H21C H 0.4210 0.0927 0.1511 0.402 Uiso 1 1 calc R . . . .
C22 C 0.4298(6) 0.0032(7) 0.1844(7) 0.289(8) Uani 1 1 d D U . . .
H22A H 0.4491 0.0123 0.2173 0.433 Uiso 1 1 calc R . . . .
H22B H 0.3909 0.0256 0.1902 0.433 Uiso 1 1 calc R . . . .
H22C H 0.4224 -0.0390 0.1846 0.433 Uiso 1 1 calc R . . . .
C23 C 0.4452(4) 0.0073(6) 0.0771(5) 0.238(6) Uani 1 1 d D U . . .
H23A H 0.4494 -0.0350 0.0683 0.357 Uiso 1 1 calc R . . . .
H23B H 0.4018 0.0197 0.0867 0.357 Uiso 1 1 calc R . . . .
H23C H 0.4673 0.0291 0.0417 0.357 Uiso 1 1 calc R . . . .
C24 C 0.4696(5) 0.0190(6) 0.1270(5) 0.178(5) Uani 1 1 d D . . . .
C25 C 0.5344(4) -0.0028(6) 0.1171(5) 0.155(4) Uani 1 1 d . . . . .
C26 C 0.5834(5) 0.0203(5) 0.0781(4) 0.159(4) Uani 1 1 d . . . . .
H26 H 0.5761 0.0528 0.0540 0.191 Uiso 1 1 calc R . . . .
C27 C 0.6451(4) -0.0008(4) 0.0710(3) 0.129(3) Uani 1 1 d . . . . .
H27 H 0.6776 0.0169 0.0427 0.155 Uiso 1 1 calc R . . . .
C28 C 0.6561(3) -0.0471(4) 0.1060(2) 0.100(2) Uani 1 1 d . . . . .
C29 C 0.6070(3) -0.0740(5) 0.1448(3) 0.158(4) Uani 1 1 d . . . . .
H29 H 0.6124 -0.1082 0.1676 0.190 Uiso 1 1 calc R . . . .
C30 C 0.5484(4) -0.0471(6) 0.1479(4) 0.181(5) Uani 1 1 d . . . . .
H30 H 0.5152 -0.0638 0.1762 0.217 Uiso 1 1 calc R . . . .
C31 C 1.1160(3) -0.1026(4) 0.1151(3) 0.157(4) Uani 1 1 d . . . . .
H31A H 1.1040 -0.1287 0.0862 0.235 Uiso 1 1 calc R . . . .
H31B H 1.1067 -0.0616 0.1059 0.235 Uiso 1 1 calc R . . . .
H31C H 1.1599 -0.1081 0.1119 0.235 Uiso 1 1 calc R . . . .
C32 C 1.0803(3) -0.1176(3) 0.1801(3) 0.100(2) Uani 1 1 d . . . . .
C33 C 1.0943(3) -0.1811(4) 0.2001(5) 0.164(4) Uani 1 1 d . . . . .
H33A H 1.0811 -0.2096 0.1742 0.246 Uiso 1 1 calc R . . . .
H33B H 1.1383 -0.1868 0.1963 0.246 Uiso 1 1 calc R . . . .
H33C H 1.0723 -0.1871 0.2423 0.246 Uiso 1 1 calc R . . . .
C34 C 1.1013(3) -0.0758(3) 0.2211(3) 0.113(2) Uani 1 1 d . . . . .
H34A H 1.1452 -0.0826 0.2173 0.169 Uiso 1 1 calc R . . . .
H34B H 1.0934 -0.0352 0.2095 0.169 Uiso 1 1 calc R . . . .
H34C H 1.0791 -0.0825 0.2631 0.169 Uiso 1 1 calc R . . . .
C35 C 1.0116(3) -0.1097(3) 0.1834(2) 0.0863(17) Uani 1 1 d . . . . .
C36 C 0.9827(3) -0.1491(3) 0.1525(3) 0.0992(19) Uani 1 1 d . . . . .
H36 H 1.0064 -0.1803 0.1297 0.119 Uiso 1 1 calc R . . . .
C37 C 0.9208(3) -0.1434(3) 0.1546(3) 0.0908(18) Uani 1 1 d . . . . .
H37 H 0.9020 -0.1714 0.1350 0.109 Uiso 1 1 calc R . . . .
C38 C 0.8874(3) -0.0975(3) 0.1848(2) 0.0763(15) Uani 1 1 d . . . . .
C39 C 0.9160(3) -0.0579(3) 0.2113(3) 0.103(2) Uani 1 1 d . . . . .
H39 H 0.8933 -0.0244 0.2307 0.124 Uiso 1 1 calc R . . . .
C40 C 0.9752(3) -0.0644(3) 0.2111(3) 0.098(2) Uani 1 1 d . . . . .
H40 H 0.9926 -0.0358 0.2313 0.118 Uiso 1 1 calc R . . . .
C41 C 0.6133(2) 0.9226(2) 0.6601(2) 0.0607(12) Uani 1 1 d . . . . .
C42 C 0.5508(2) 0.9117(2) 0.6540(2) 0.0722(14) Uani 1 1 d . . . . .
C43 C 0.5289(2) 0.9416(3) 0.6083(2) 0.0818(16) Uani 1 1 d . . . . .
H43 H 0.5535 0.9688 0.5822 0.098 Uiso 1 1 calc R . . . .
C44 C 0.4707(2) 0.9303(3) 0.6025(3) 0.0902(18) Uani 1 1 d . . . . .
H44 H 0.4559 0.9494 0.5713 0.108 Uiso 1 1 calc R . . . .
C45 C 0.4329(2) 0.8913(3) 0.6413(3) 0.0788(15) Uani 1 1 d . . . . .
C46 C 0.4564(2) 0.8627(3) 0.6850(2) 0.0840(17) Uani 1 1 d . . . . .
H46 H 0.4320 0.8355 0.7113 0.101 Uiso 1 1 calc R . . . .
C47 C 0.5152(2) 0.8728(3) 0.6912(2) 0.0780(16) Uani 1 1 d . . . . .
H47 H 0.5304 0.8525 0.7214 0.094 Uiso 1 1 calc R . . . .
C48 C 0.3702(2) 0.8841(3) 0.6385(3) 0.0787(15) Uani 1 1 d . . . . .
C49 C 0.3214(2) 0.8853(3) 0.6871(3) 0.0867(17) Uani 1 1 d . . . . .
H49 H 0.3223 0.8848 0.7286 0.104 Uiso 1 1 calc R . . . .
C50 C 0.2691(2) 0.8874(3) 0.6637(3) 0.0806(16) Uani 1 1 d . . . . .
C51 C 0.2870(2) 0.8847(3) 0.6018(3) 0.0803(16) Uani 1 1 d . . . . .
C52 C 0.2353(2) 0.8833(3) 0.5775(3) 0.0887(18) Uani 1 1 d . . . . .
H52 H 0.2347 0.8801 0.5360 0.106 Uiso 1 1 calc R . . . .
C53 C 0.1862(2) 0.8875(3) 0.6264(3) 0.0856(17) Uani 1 1 d . . . . .
C54 C 0.1213(2) 0.8954(3) 0.6262(3) 0.0939(19) Uani 1 1 d . . . . .
C55 C 0.0857(2) 0.9408(3) 0.6584(3) 0.100(2) Uani 1 1 d . . . . .
H55 H 0.1036 0.9667 0.6811 0.120 Uiso 1 1 calc R . . . .
C56 C 0.0255(2) 0.9492(3) 0.6583(3) 0.0920(19) Uani 1 1 d . . . . .
H56 H 0.0017 0.9805 0.6808 0.110 Uiso 1 1 calc R . . . .
C57 C -0.0006(2) 0.9109(3) 0.6244(3) 0.0870(18) Uani 1 1 d . . . . .
C58 C 0.0343(2) 0.8656(3) 0.5911(3) 0.103(2) Uani 1 1 d . . . . .
H58 H 0.0166 0.8394 0.5683 0.123 Uiso 1 1 calc R . . . .
C59 C 0.0949(2) 0.8591(3) 0.5914(3) 0.112(2) Uani 1 1 d . . . . .
H59 H 0.1195 0.8291 0.5674 0.134 Uiso 1 1 calc R . . . .
C60 C -0.0667(2) 0.9192(3) 0.6259(2) 0.0765(15) Uani 1 1 d . . . . .
C61 C 0.5407(5) 0.9007(6) 0.3263(5) 0.271(7) Uani 1 1 d D U . . .
H61A H 0.5668 0.8972 0.3550 0.407 Uiso 1 1 calc R . . . .
H61B H 0.5658 0.8956 0.2849 0.407 Uiso 1 1 calc R . . . .
H61C H 0.5201 0.9398 0.3303 0.407 Uiso 1 1 calc R . . . .
C62 C 0.5267(7) 0.7937(5) 0.3321(6) 0.311(8) Uani 1 1 d D U . . .
H62A H 0.4968 0.7627 0.3407 0.467 Uiso 1 1 calc R . . . .
H62B H 0.5513 0.7896 0.2904 0.467 Uiso 1 1 calc R . . . .
H62C H 0.5534 0.7902 0.3601 0.467 Uiso 1 1 calc R . . . .
C63 C 0.4524(4) 0.8588(6) 0.2958(4) 0.239(6) Uani 1 1 d D U . . .
H63A H 0.4219 0.8282 0.3050 0.358 Uiso 1 1 calc R . . . .
H63B H 0.4315 0.8976 0.2997 0.358 Uiso 1 1 calc R . . . .
H63C H 0.4772 0.8535 0.2543 0.358 Uiso 1 1 calc R . . . .
C64 C 0.4934(4) 0.8539(4) 0.3399(4) 0.156(4) Uani 1 1 d D U . . .
C65 C 0.4544(3) 0.8606(4) 0.4047(3) 0.112(2) Uani 1 1 d . . . . .
C66 C 0.4664(3) 0.8260(3) 0.4527(3) 0.122(3) Uani 1 1 d . . . . .
H66 H 0.4985 0.7968 0.4439 0.146 Uiso 1 1 calc R . . . .
C67 C 0.4336(3) 0.8329(3) 0.5107(3) 0.098(2) Uani 1 1 d . . . . .
H67 H 0.4429 0.8090 0.5420 0.117 Uiso 1 1 calc R . . . .
C68 C 0.3865(2) 0.8753(3) 0.5240(3) 0.0773(15) Uani 1 1 d . . . . .
C69 C 0.3731(2) 0.9096(2) 0.4778(3) 0.0751(14) Uani 1 1 d . . . . .
H69 H 0.3405 0.9383 0.4867 0.090 Uiso 1 1 calc R . . . .
C70 C 0.4067(3) 0.9021(3) 0.4197(3) 0.0871(17) Uani 1 1 d . . . . .
H70 H 0.3971 0.9260 0.3886 0.104 Uiso 1 1 calc R . . . .
C71 C 0.0819(4) 0.9503(4) 0.9642(4) 0.162(4) Uani 1 1 d . . . . .
H71A H 0.1239 0.9397 0.9659 0.243 Uiso 1 1 calc R . . . .
H71B H 0.0806 0.9894 0.9460 0.243 Uiso 1 1 calc R . . . .
H71C H 0.0554 0.9507 1.0053 0.243 Uiso 1 1 calc R . . . .
C72 C 0.0580(5) 0.8414(5) 0.9563(4) 0.181(4) Uani 1 1 d . . . . .
H72A H 0.0996 0.8289 0.9582 0.271 Uiso 1 1 calc R . . . .
H72B H 0.0316 0.8436 0.9974 0.271 Uiso 1 1 calc R . . . .
H72C H 0.0422 0.8129 0.9325 0.271 Uiso 1 1 calc R . . . .
C73 C -0.0034(4) 0.9209(5) 0.9234(4) 0.195(5) Uani 1 1 d . . . . .
H73A H -0.0291 0.9236 0.9648 0.292 Uiso 1 1 calc R . . . .
H73B H -0.0041 0.9592 0.9033 0.292 Uiso 1 1 calc R . . . .
H73C H -0.0191 0.8912 0.9008 0.292 Uiso 1 1 calc R . . . .
C74 C 0.0593(4) 0.9043(4) 0.9252(3) 0.126(3) Uani 1 1 d . . . . .
C75 C 0.1008(3) 0.8997(3) 0.8611(3) 0.104(2) Uani 1 1 d . . . . .
C76 C 0.0857(3) 0.8610(4) 0.8195(3) 0.126(3) Uani 1 1 d . . . . .
H76 H 0.0510 0.8375 0.8324 0.151 Uiso 1 1 calc R . . . .
C77 C 0.1202(3) 0.8562(3) 0.7600(3) 0.111(2) Uani 1 1 d . . . . .
H77 H 0.1091 0.8300 0.7325 0.133 Uiso 1 1 calc R . . . .
C78 C 0.1708(2) 0.8901(3) 0.7414(3) 0.0866(17) Uani 1 1 d . . . . .
C79 C 0.1870(3) 0.9261(3) 0.7826(3) 0.0880(17) Uani 1 1 d . . . . .
H79 H 0.2224 0.9488 0.7703 0.106 Uiso 1 1 calc R . . . .
C80 C 0.1528(3) 0.9296(3) 0.8408(3) 0.103(2) Uani 1 1 d . . . . .
H80 H 0.1660 0.9541 0.8684 0.123 Uiso 1 1 calc R . . . .
C81 C 0.7633(3) 0.0857(2) 0.6500(3) 0.0734(14) Uani 1 1 d . . . . .
C82 C 0.7627(3) 0.1509(2) 0.6523(3) 0.0935(19) Uani 1 1 d . . . . .
C83 C 0.7281(4) 0.1836(2) 0.6203(4) 0.125(3) Uani 1 1 d . . . . .
H83 H 0.7037 0.1641 0.5984 0.150 Uiso 1 1 calc R . . . .
C84 C 0.7286(5) 0.2436(3) 0.6199(5) 0.160(4) Uani 1 1 d . . . . .
H84 H 0.7057 0.2659 0.5970 0.192 Uiso 1 1 calc R . . . .
C85 C 0.7631(5) 0.2717(3) 0.6535(5) 0.159(4) Uani 1 1 d . . . . .
C86 C 0.7974(5) 0.2386(3) 0.6832(4) 0.162(4) Uani 1 1 d . . . . .
H86 H 0.8212 0.2583 0.7056 0.195 Uiso 1 1 calc R . . . .
C87 C 0.7998(4) 0.1785(3) 0.6831(3) 0.124(3) Uani 1 1 d . . . . .
H87 H 0.8257 0.1566 0.7032 0.149 Uiso 1 1 calc R . . . .
C88 C 0.7613(6) 0.3358(4) 0.6590(6) 0.220(4) Uani 1 1 d D U . . .
C89 C 0.7663(7) 0.3699(4) 0.6048(6) 0.251(5) Uani 1 1 d D U . . .
H89 H 0.7645 0.3558 0.5661 0.302 Uiso 1 1 calc R . . . .
C91 C 0.7777(5) 0.4276(2) 0.6818(4) 0.244(5) Uani 1 1 d D U . . .
C90 C 0.7743(5) 0.4286(2) 0.6203(4) 0.243(5) Uani 1 1 d DG U . . .
N6 N 0.7721(6) 0.4883(3) 0.6020(4) 0.335(5) Uani 1 1 d DG U . . .
C93 C 0.7741(5) 0.52421(18) 0.6521(4) 0.223(4) Uani 1 1 d G U . . .
C92 C 0.7776(5) 0.4867(3) 0.7015(3) 0.247(5) Uani 1 1 d G U . . .
H92 H 0.7795 0.4990 0.7407 0.296 Uiso 1 1 calc R . . . .
C94 C 0.7770(6) 0.5853(3) 0.6447(6) 0.183(5) Uani 1 1 d . . . . .
C95 C 0.8093(5) 0.6144(3) 0.5996(5) 0.166(4) Uani 1 1 d . . . . .
H95 H 0.8322 0.5933 0.5652 0.200 Uiso 1 1 calc R . . . .
C96 C 0.8114(4) 0.6760(3) 0.5999(4) 0.154(3) Uani 1 1 d . . . . .
H96 H 0.8377 0.6954 0.5671 0.185 Uiso 1 1 calc R . . . .
C97 C 0.7757(4) 0.7089(3) 0.6477(3) 0.103(2) Uani 1 1 d . . . . .
C98 C 0.7388(5) 0.6793(3) 0.6939(5) 0.167(4) Uani 1 1 d . . . . .
H98 H 0.7136 0.7007 0.7269 0.200 Uiso 1 1 calc R . . . .
C99 C 0.7373(6) 0.6172(3) 0.6935(5) 0.213(6) Uani 1 1 d . . . . .
H99 H 0.7103 0.5970 0.7251 0.256 Uiso 1 1 calc R . . . .
C100 C 0.7761(3) 0.7727(2) 0.6470(3) 0.0770(15) Uani 1 1 d . . . . .
C101 C 0.7368(11) 0.2503(9) 0.9639(9) 0.532(9) Uani 1 1 d D U . . .
H10A H 0.6960 0.2613 0.9587 0.798 Uiso 1 1 calc R . . . .
H10B H 0.7546 0.2180 0.9363 0.798 Uiso 1 1 calc R . . . .
H10C H 0.7338 0.2377 1.0058 0.798 Uiso 1 1 calc R . . . .
C102 C 0.8433(8) 0.3011(11) 0.9534(9) 0.534(9) Uani 1 1 d D U . . .
H10D H 0.8609 0.3396 0.9426 0.801 Uiso 1 1 calc R . . . .
H10E H 0.8456 0.2910 0.9948 0.801 Uiso 1 1 calc R . . . .
H10F H 0.8663 0.2712 0.9253 0.801 Uiso 1 1 calc R . . . .
C103 C 0.7421(11) 0.3602(9) 0.9799(7) 0.538(9) Uani 1 1 d D U . . .
H10G H 0.6997 0.3598 0.9765 0.806 Uiso 1 1 calc R . . . .
H10H H 0.7429 0.3612 1.0228 0.806 Uiso 1 1 calc R . . . .
H10I H 0.7616 0.3950 0.9593 0.806 Uiso 1 1 calc R . . . .
C104 C 0.7776(9) 0.3033(8) 0.9498(7) 0.521(8) Uani 1 1 d D U . . .
C110 C 0.7313(6) 0.3031(5) 0.8551(6) 0.488(15) Uani 1 1 d D U . . .
H110 H 0.7011 0.2779 0.8770 0.585 Uiso 1 1 calc R . . . .
C105 C 0.7767(6) 0.3223(5) 0.8813(4) 0.496(8) Uani 1 1 d DG U . . .
C106 C 0.8209(6) 0.3592(6) 0.8492(5) 0.469(14) Uani 1 1 d DG U . . .
H106 H 0.8519 0.3724 0.8671 0.562 Uiso 1 1 calc R . . . .
C107 C 0.8197(6) 0.3769(5) 0.7908(5) 0.403(8) Uani 1 1 d DG U . . .
H107 H 0.8499 0.4021 0.7689 0.484 Uiso 1 1 calc R . . . .
C108 C 0.7743(6) 0.3577(5) 0.7646(4) 0.316(4) Uani 1 1 d DG U . . .
C109 C 0.7301(6) 0.3208(6) 0.7967(6) 0.392(8) Uani 1 1 d DG U . . .
H109 H 0.6991 0.3076 0.7788 0.471 Uiso 1 1 calc R . . . .
C111 C 0.7638(7) 0.5017(6) 0.5434(5) 0.445(4) Uani 1 1 d D U . . .
C116 C 0.8004(6) 0.4724(5) 0.4935(6) 0.445(4) Uani 1 1 d DG U . . .
H116 H 0.8291 0.4425 0.4990 0.534 Uiso 1 1 calc R . . . .
C115 C 0.7950(7) 0.4869(6) 0.4355(5) 0.445(4) Uani 1 1 d DG U . . .
H115 H 0.8200 0.4669 0.4014 0.534 Uiso 1 1 calc R . . . .
C114 C 0.7530(7) 0.5307(6) 0.4275(5) 0.445(4) Uani 1 1 d DG U . . .
C113 C 0.7164(6) 0.5600(5) 0.4774(6) 0.445(4) Uani 1 1 d DG U . . .
H113 H 0.6877 0.5899 0.4719 0.534 Uiso 1 1 calc R . . . .
C112 C 0.7218(6) 0.5454(6) 0.5354(5) 0.445(4) Uani 1 1 d DG U . . .
H112 H 0.6968 0.5654 0.5695 0.534 Uiso 1 1 calc R . . . .
C117 C 0.7483(10) 0.5467(8) 0.3611(7) 0.489(6) Uani 1 1 d D U . . .
C118 C 0.7626(11) 0.6089(7) 0.3509(9) 0.500(7) Uani 1 1 d D U . . .
H11A H 0.7600 0.6202 0.3099 0.750 Uiso 1 1 calc R . . . .
H11B H 0.7332 0.6331 0.3806 0.750 Uiso 1 1 calc R . . . .
H11C H 0.8040 0.6149 0.3554 0.750 Uiso 1 1 calc R . . . .
C119 C 0.6871(8) 0.5287(9) 0.3448(10) 0.520(7) Uani 1 1 d D U . . .
H11D H 0.6810 0.4866 0.3529 0.779 Uiso 1 1 calc R . . . .
H11E H 0.6525 0.5516 0.3696 0.779 Uiso 1 1 calc R . . . .
H11F H 0.6898 0.5366 0.3019 0.779 Uiso 1 1 calc R . . . .
C120 C 0.8019(9) 0.5051(8) 0.3221(10) 0.507(7) Uani 1 1 d D U . . .
H12A H 0.7913 0.4638 0.3296 0.760 Uiso 1 1 calc R . . . .
H12B H 0.8071 0.5139 0.2790 0.760 Uiso 1 1 calc R . . . .
H12C H 0.8401 0.5120 0.3338 0.760 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
Zn1 Zn2 3.1449(8) . ?
Zn1 Zn4 3.1503(8) 1_645 ?
Zn1 O4 1.924(3) . ?
Zn1 O8 1.933(3) 1_645 ?
Zn1 O12 1.927(4) 1_545 ?
Zn1 O13 1.936(3) . ?
Zn2 Zn3 3.1592(7) 1_545 ?
Zn2 Zn4 3.0995(7) 1_645 ?
Zn2 O3 1.916(3) . ?
Zn2 O6 1.915(3) 1_545 ?
Zn2 O9 1.912(3) . ?
Zn2 O13 1.921(2) . ?
Zn3 Zn2 3.1592(7) 1_565 ?
Zn3 Zn4 3.1571(8) 1_655 ?
Zn3 O2 1.940(3) 1_566 ?
Zn3 O5 1.924(3) . ?
Zn3 O11 1.916(4) . ?
Zn3 O13 1.935(2) 1_565 ?
Zn4 Zn1 3.1504(8) 1_465 ?
Zn4 Zn2 3.0994(7) 1_465 ?
Zn4 Zn3 3.1571(8) 1_455 ?
Zn4 O1 1.921(3) 1_466 ?
Zn4 O7 1.890(3) . ?
Zn4 O10 1.909(3) 1_465 ?
Zn4 O13 1.924(3) 1_465 ?
O1 Zn4 1.921(3) 1_644 ?
O1 C1 1.260(5) . ?
O2 Zn3 1.940(3) 1_544 ?
O2 C1 1.269(5) . ?
O3 C20 1.278(6) . ?
O4 C20 1.264(6) . ?
O5 C41 1.259(5) . ?
O6 Zn2 1.915(3) 1_565 ?
O6 C41 1.274(6) . ?
O7 C60 1.270(6) . ?
O8 Zn1 1.933(3) 1_465 ?
O8 C60 1.279(6) . ?
O9 C81 1.274(6) . ?
O10 Zn4 1.909(3) 1_645 ?
O10 C81 1.283(6) . ?
O11 C100 1.278(6) . ?
O12 Zn1 1.927(4) 1_565 ?
O12 C100 1.260(6) . ?
O13 Zn3 1.935(2) 1_545 ?
O13 Zn4 1.924(3) 1_645 ?
N1 C8 1.398(6) . ?
N1 C11 1.360(6) . ?
N1 C28 1.403(7) . ?
N2 C10 1.378(6) . ?
N2 C13 1.420(6) . ?
N2 C38 1.437(6) . ?
N3 C48 1.394(6) . ?
N3 C51 1.398(6) . ?
N3 C68 1.430(7) . ?
N4 C50 1.386(6) . ?
N4 C53 1.411(7) . ?
N4 C78 1.415(7) . ?
N5 C88 1.363(13) . ?
N5 C91 1.380(9) . ?
N5 C108 1.448(9) . ?
C1 C2 1.499(6) . ?
C2 C3 1.376(6) . ?
C2 C7 1.403(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.366(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.405(7) . ?
C5 C6 1.370(7) . ?
C5 C8 1.481(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.377(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.386(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.403(7) . ?
C10 C11 1.372(7) . ?
C11 C12 1.425(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.370(7) . ?
C13 C14 1.463(7) . ?
C14 C15 1.396(7) . ?
C14 C19 1.371(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.383(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.390(7) . ?
C17 C18 1.387(7) . ?
C17 C20 1.481(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.357(7) . ?
C19 H19 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C24 1.417(8) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 C24 1.445(9) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23 C24 1.409(8) . ?
C24 C25 1.491(12) . ?
C25 C26 1.358(14) . ?
C25 C30 1.293(14) . ?
C26 H26 0.9500 . ?
C26 C27 1.426(11) . ?
C27 H27 0.9500 . ?
C27 C28 1.367(10) . ?
C28 C29 1.395(10) . ?
C29 H29 0.9500 . ?
C29 C30 1.424(11) . ?
C30 H30 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C31 C32 1.544(10) . ?
C32 C33 1.555(10) . ?
C32 C34 1.505(8) . ?
C32 C35 1.536(8) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.412(8) . ?
C35 C40 1.353(8) . ?
C36 H36 0.9500 . ?
C36 C37 1.389(8) . ?
C37 H37 0.9500 . ?
C37 C38 1.353(7) . ?
C38 C39 1.354(8) . ?
C39 H39 0.9500 . ?
C39 C40 1.339(8) . ?
C40 H40 0.9500 . ?
C41 C42 1.483(6) . ?
C42 C43 1.415(7) . ?
C42 C47 1.361(7) . ?
C43 H43 0.9500 . ?
C43 C44 1.386(7) . ?
C44 H44 0.9500 . ?
C44 C45 1.403(7) . ?
C45 C46 1.382(7) . ?
C45 C48 1.449(7) . ?
C46 H46 0.9500 . ?
C46 C47 1.396(7) . ?
C47 H47 0.9500 . ?
C48 C49 1.358(7) . ?
C49 H49 0.9500 . ?
C49 C50 1.406(7) . ?
C50 C51 1.369(7) . ?
C51 C52 1.409(7) . ?
C52 H52 0.9500 . ?
C52 C53 1.368(7) . ?
C53 C54 1.470(7) . ?
C54 C55 1.383(8) . ?
C54 C59 1.393(8) . ?
C55 H55 0.9500 . ?
C55 C56 1.366(7) . ?
C56 H56 0.9500 . ?
C56 C57 1.406(7) . ?
C57 C58 1.386(8) . ?
C57 C60 1.487(7) . ?
C58 H58 0.9500 . ?
C58 C59 1.372(7) . ?
C59 H59 0.9500 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C61 C64 1.512(7) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C62 C64 1.528(7) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C63 C64 1.523(7) . ?
C64 C65 1.529(10) . ?
C65 C66 1.413(9) . ?
C65 C70 1.383(8) . ?
C66 H66 0.9500 . ?
C66 C67 1.356(8) . ?
C67 H67 0.9500 . ?
C67 C68 1.387(7) . ?
C68 C69 1.387(7) . ?
C69 H69 0.9500 . ?
C69 C70 1.365(7) . ?
C70 H70 0.9500 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C71 C74 1.555(11) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C72 C74 1.588(12) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C73 C74 1.462(11) . ?
C74 C75 1.532(9) . ?
C75 C76 1.408(9) . ?
C75 C80 1.360(9) . ?
C76 H76 0.9500 . ?
C76 C77 1.392(8) . ?
C77 H77 0.9500 . ?
C77 C78 1.379(8) . ?
C78 C79 1.373(8) . ?
C79 H79 0.9500 . ?
C79 C80 1.363(8) . ?
C80 H80 0.9500 . ?
C81 C82 1.484(7) . ?
C82 C83 1.385(8) . ?
C82 C87 1.383(8) . ?
C83 H83 0.9500 . ?
C83 C84 1.364(8) . ?
C84 H84 0.9500 . ?
C84 C85 1.391(11) . ?
C85 C86 1.351(10) . ?
C85 C88 1.461(10) . ?
C86 H86 0.9500 . ?
C86 C87 1.366(9) . ?
C87 H87 0.9500 . ?
C88 C89 1.433(14) . ?
C89 H89 0.9500 . ?
C89 C90 1.413(10) . ?
C91 C90 1.4200 . ?
C91 C92 1.4200 . ?
C90 N6 1.4200 . ?
N6 C93 1.4200 . ?
N6 C111 1.419(9) . ?
C93 C92 1.4200 . ?
C93 C94 1.400(8) . ?
C92 H92 0.9500 . ?
C94 C95 1.297(12) . ?
C94 C99 1.429(13) . ?
C95 H95 0.9500 . ?
C95 C96 1.402(10) . ?
C96 H96 0.9500 . ?
C96 C97 1.391(9) . ?
C97 C98 1.363(10) . ?
C97 C100 1.451(7) . ?
C98 H98 0.9500 . ?
C98 C99 1.413(10) . ?
C99 H99 0.9500 . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C101 C104 1.527(15) . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
C102 C104 1.505(15) . ?
C103 H10G 0.9800 . ?
C103 H10H 0.9800 . ?
C103 H10I 0.9800 . ?
C103 C104 1.566(16) . ?
C104 C105 1.618(12) . ?
C110 H110 0.9500 . ?
C110 C105 1.3900 . ?
C110 C109 1.3900 . ?
C105 C106 1.3900 . ?
C106 H106 0.9500 . ?
C106 C107 1.3900 . ?
C107 H107 0.9500 . ?
C107 C108 1.3900 . ?
C108 C109 1.3900 . ?
C109 H109 0.9500 . ?
C111 C116 1.3900 . ?
C111 C112 1.3900 . ?
C116 H116 0.9500 . ?
C116 C115 1.3900 . ?
C115 H115 0.9500 . ?
C115 C114 1.3900 . ?
C114 C113 1.3900 . ?
C114 C117 1.578(11) . ?
C113 H113 0.9500 . ?
C113 C112 1.3900 . ?
C112 H112 0.9500 . ?
C117 C118 1.465(15) . ?
C117 C119 1.584(16) . ?
C117 C120 1.598(16) . ?
C118 H11A 0.9800 . ?
C118 H11B 0.9800 . ?
C118 H11C 0.9800 . ?
C119 H11D 0.9800 . ?
C119 H11E 0.9800 . ?
C119 H11F 0.9800 . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?

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
Zn2 Zn1 Zn4 58.991(17) . 1_645 ?
O4 Zn1 Zn2 77.48(11) . . ?
O4 Zn1 Zn4 124.35(11) . 1_645 ?
O4 Zn1 O8 111.42(16) . 1_645 ?
O4 Zn1 O12 106.77(16) . 1_545 ?
O4 Zn1 O13 112.70(13) . . ?
O8 Zn1 Zn2 126.90(11) 1_645 . ?
O8 Zn1 Zn4 75.95(11) 1_645 1_645 ?
O8 Zn1 O13 110.83(13) 1_645 . ?
O12 Zn1 Zn2 123.60(12) 1_545 . ?
O12 Zn1 Zn4 125.25(11) 1_545 1_645 ?
O12 Zn1 O8 104.34(17) 1_545 1_645 ?
O12 Zn1 O13 110.38(14) 1_545 . ?
O13 Zn1 Zn2 35.21(7) . . ?
O13 Zn1 Zn4 35.17(7) . 1_645 ?
Zn1 Zn2 Zn3 60.740(17) . 1_545 ?
Zn4 Zn2 Zn1 60.591(17) 1_645 . ?
Zn4 Zn2 Zn3 60.579(17) 1_645 1_545 ?
O3 Zn2 Zn1 76.14(11) . . ?
O3 Zn2 Zn3 126.67(11) . 1_545 ?
O3 Zn2 Zn4 123.18(12) . 1_645 ?
O3 Zn2 O13 111.67(13) . . ?
O6 Zn2 Zn1 121.97(11) 1_545 . ?
O6 Zn2 Zn3 75.43(11) 1_545 1_545 ?
O6 Zn2 Zn4 126.63(11) 1_545 1_645 ?
O6 Zn2 O3 106.57(17) 1_545 . ?
O6 Zn2 O13 110.43(13) 1_545 . ?
O9 Zn2 Zn1 130.03(10) . . ?
O9 Zn2 Zn3 123.92(11) . 1_545 ?
O9 Zn2 Zn4 79.05(10) . 1_645 ?
O9 Zn2 O3 107.31(16) . . ?
O9 Zn2 O6 105.12(15) . 1_545 ?
O9 Zn2 O13 115.20(13) . . ?
O13 Zn2 Zn1 35.54(7) . . ?
O13 Zn2 Zn3 35.13(7) . 1_545 ?
O13 Zn2 Zn4 36.31(8) . 1_645 ?
Zn4 Zn3 Zn2 58.774(16) 1_655 1_565 ?
O2 Zn3 Zn2 121.83(10) 1_566 1_565 ?
O2 Zn3 Zn4 78.72(9) 1_566 1_655 ?
O5 Zn3 Zn2 76.86(10) . 1_565 ?
O5 Zn3 Zn4 128.44(10) . 1_655 ?
O5 Zn3 O2 107.68(13) . 1_566 ?
O5 Zn3 O13 111.28(12) . 1_565 ?
O11 Zn3 Zn2 127.56(11) . 1_565 ?
O11 Zn3 Zn4 120.81(12) . 1_655 ?
O11 Zn3 O2 107.26(15) . 1_566 ?
O11 Zn3 O5 106.26(16) . . ?
O11 Zn3 O13 110.46(14) . 1_565 ?
O13 Zn3 Zn2 34.83(7) 1_565 1_565 ?
O13 Zn3 Zn4 34.98(7) 1_565 1_655 ?
O13 Zn3 O2 113.55(12) 1_565 1_566 ?
Zn1 Zn4 Zn3 60.704(17) 1_465 1_455 ?
Zn2 Zn4 Zn1 60.417(17) 1_465 1_465 ?
Zn2 Zn4 Zn3 60.648(17) 1_465 1_455 ?
O1 Zn4 Zn1 121.70(11) 1_466 1_465 ?
O1 Zn4 Zn2 124.45(11) 1_466 1_465 ?
O1 Zn4 Zn3 73.73(10) 1_466 1_455 ?
O1 Zn4 O13 108.89(13) 1_466 1_465 ?
O7 Zn4 Zn1 77.26(11) . 1_465 ?
O7 Zn4 Zn2 126.38(12) . 1_465 ?
O7 Zn4 Zn3 125.02(13) . 1_455 ?
O7 Zn4 O1 104.80(16) . 1_466 ?
O7 Zn4 O10 114.24(18) . 1_465 ?
O7 Zn4 O13 112.65(14) . 1_465 ?
O10 Zn4 Zn1 128.82(11) 1_465 1_465 ?
O10 Zn4 Zn2 75.73(10) 1_465 1_465 ?
O10 Zn4 Zn3 119.40(12) 1_465 1_455 ?
O10 Zn4 O1 103.93(16) 1_465 1_466 ?
O10 Zn4 O13 111.58(13) 1_465 1_465 ?
O13 Zn4 Zn1 35.43(8) 1_465 1_465 ?
O13 Zn4 Zn2 36.24(7) 1_465 1_465 ?
O13 Zn4 Zn3 35.22(7) 1_465 1_455 ?
C1 O1 Zn4 134.0(3) . 1_644 ?
C1 O2 Zn3 125.4(3) . 1_544 ?
C20 O3 Zn2 130.5(3) . . ?
C20 O4 Zn1 128.8(3) . . ?
C41 O5 Zn3 129.9(3) . . ?
C41 O6 Zn2 131.3(3) . 1_565 ?
C60 O7 Zn4 129.9(3) . . ?
C60 O8 Zn1 129.9(3) . 1_465 ?
C81 O9 Zn2 127.7(3) . . ?
C81 O10 Zn4 131.9(3) . 1_645 ?
C100 O11 Zn3 130.0(3) . . ?
C100 O12 Zn1 130.4(3) . 1_565 ?
Zn2 O13 Zn1 109.25(12) . . ?
Zn2 O13 Zn3 110.04(12) . 1_545 ?
Zn2 O13 Zn4 107.45(12) . 1_645 ?
Zn3 O13 Zn1 110.84(13) 1_545 . ?
Zn4 O13 Zn1 109.40(12) 1_645 . ?
Zn4 O13 Zn3 109.80(12) 1_645 1_545 ?
C8 N1 C28 129.5(4) . . ?
C11 N1 C8 106.1(4) . . ?
C11 N1 C28 123.0(4) . . ?
C10 N2 C13 106.8(4) . . ?
C10 N2 C38 124.4(4) . . ?
C13 N2 C38 128.0(4) . . ?
C48 N3 C51 106.1(4) . . ?
C48 N3 C68 129.0(4) . . ?
C51 N3 C68 124.5(4) . . ?
C50 N4 C53 106.0(4) . . ?
C50 N4 C78 124.4(5) . . ?
C53 N4 C78 129.6(4) . . ?
C88 N5 C91 108.2(8) . . ?
C88 N5 C108 130.0(9) . . ?
C91 N5 C108 119.4(9) . . ?
O1 C1 O2 126.4(4) . . ?
O1 C1 C2 116.7(4) . . ?
O2 C1 C2 116.9(4) . . ?
C3 C2 C1 122.1(4) . . ?
C3 C2 C7 119.9(4) . . ?
C7 C2 C1 118.0(5) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.1(4) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.7(5) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C8 123.1(5) . . ?
C6 C5 C4 118.8(4) . . ?
C6 C5 C8 118.0(5) . . ?
C5 C6 H6 119.4 . . ?
C5 C6 C7 121.2(5) . . ?
C7 C6 H6 119.4 . . ?
C2 C7 H7 120.4 . . ?
C6 C7 C2 119.2(5) . . ?
C6 C7 H7 120.4 . . ?
N1 C8 C5 123.5(5) . . ?
C9 C8 N1 110.5(4) . . ?
C9 C8 C5 125.9(5) . . ?
C8 C9 H9 127.6 . . ?
C8 C9 C10 104.7(5) . . ?
C10 C9 H9 127.6 . . ?
N2 C10 C9 140.8(5) . . ?
C11 C10 N2 109.5(4) . . ?
C11 C10 C9 109.1(5) . . ?
N1 C11 C10 109.5(4) . . ?
N1 C11 C12 142.3(5) . . ?
C10 C11 C12 107.8(5) . . ?
C11 C12 H12 126.5 . . ?
C13 C12 C11 107.1(5) . . ?
C13 C12 H12 126.5 . . ?
N2 C13 C14 123.7(5) . . ?
C12 C13 N2 108.8(4) . . ?
C12 C13 C14 127.5(5) . . ?
C15 C14 C13 123.5(5) . . ?
C19 C14 C13 117.6(5) . . ?
C19 C14 C15 118.9(5) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0(6) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.3(5) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 C20 120.8(5) . . ?
C18 C17 C16 118.4(5) . . ?
C18 C17 C20 120.7(5) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 121.1(5) . . ?
C19 C18 H18 119.5 . . ?
C14 C19 H19 119.4 . . ?
C18 C19 C14 121.2(5) . . ?
C18 C19 H19 119.4 . . ?
O3 C20 C17 115.5(5) . . ?
O4 C20 O3 126.5(4) . . ?
O4 C20 C17 118.0(5) . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C24 C21 H21A 109.5 . . ?
C24 C21 H21B 109.5 . . ?
C24 C21 H21C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C22 H22A 109.5 . . ?
C24 C22 H22B 109.5 . . ?
C24 C22 H22C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
C21 C24 C22 93.0(11) . . ?
C21 C24 C25 110.5(12) . . ?
C22 C24 C25 115.5(10) . . ?
C23 C24 C21 111.1(12) . . ?
C23 C24 C22 113.2(12) . . ?
C23 C24 C25 112.1(8) . . ?
C26 C25 C24 126.1(12) . . ?
C30 C25 C24 120.2(12) . . ?
C30 C25 C26 113.7(9) . . ?
C25 C26 H26 117.7 . . ?
C25 C26 C27 124.5(10) . . ?
C27 C26 H26 117.7 . . ?
C26 C27 H27 120.9 . . ?
C28 C27 C26 118.2(8) . . ?
C28 C27 H27 120.9 . . ?
C27 C28 N1 122.1(7) . . ?
C27 C28 C29 119.4(7) . . ?
C29 C28 N1 118.5(7) . . ?
C28 C29 H29 122.2 . . ?
C28 C29 C30 115.7(9) . . ?
C30 C29 H29 122.2 . . ?
C25 C30 C29 128.4(10) . . ?
C25 C30 H30 115.8 . . ?
C29 C30 H30 115.8 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
C31 C32 C33 113.4(7) . . ?
C34 C32 C31 105.9(6) . . ?
C34 C32 C33 107.3(6) . . ?
C34 C32 C35 112.7(6) . . ?
C35 C32 C31 108.3(5) . . ?
C35 C32 C33 109.4(6) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C32 120.4(6) . . ?
C40 C35 C32 124.8(6) . . ?
C40 C35 C36 114.7(6) . . ?
C35 C36 H36 119.1 . . ?
C37 C36 C35 121.9(6) . . ?
C37 C36 H36 119.1 . . ?
C36 C37 H37 120.3 . . ?
C38 C37 C36 119.4(6) . . ?
C38 C37 H37 120.3 . . ?
C37 C38 N2 119.1(5) . . ?
C37 C38 C39 118.6(6) . . ?
C39 C38 N2 122.3(5) . . ?
C38 C39 H39 119.0 . . ?
C40 C39 C38 122.1(6) . . ?
C40 C39 H39 119.0 . . ?
C35 C40 H40 118.4 . . ?
C39 C40 C35 123.2(6) . . ?
C39 C40 H40 118.4 . . ?
O5 C41 O6 124.7(4) . . ?
O5 C41 C42 118.3(5) . . ?
O6 C41 C42 117.0(4) . . ?
C43 C42 C41 119.0(5) . . ?
C47 C42 C41 120.6(5) . . ?
C47 C42 C43 120.4(5) . . ?
C42 C43 H43 120.8 . . ?
C44 C43 C42 118.3(5) . . ?
C44 C43 H43 120.8 . . ?
C43 C44 H44 119.0 . . ?
C43 C44 C45 121.9(5) . . ?
C45 C44 H44 119.0 . . ?
C44 C45 C48 121.3(5) . . ?
C46 C45 C44 117.8(5) . . ?
C46 C45 C48 120.8(5) . . ?
C45 C46 H46 119.3 . . ?
C45 C46 C47 121.3(5) . . ?
C47 C46 H46 119.3 . . ?
C42 C47 C46 120.2(5) . . ?
C42 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?
N3 C48 C45 124.1(5) . . ?
C49 C48 N3 110.4(4) . . ?
C49 C48 C45 124.9(5) . . ?
C48 C49 H49 126.8 . . ?
C48 C49 C50 106.3(5) . . ?
C50 C49 H49 126.8 . . ?
N4 C50 C49 142.8(6) . . ?
C51 C50 N4 108.2(5) . . ?
C51 C50 C49 108.9(5) . . ?
N3 C51 C52 141.8(6) . . ?
C50 C51 N3 108.1(5) . . ?
C50 C51 C52 110.0(5) . . ?
C51 C52 H52 127.5 . . ?
C53 C52 C51 105.1(5) . . ?
C53 C52 H52 127.5 . . ?
N4 C53 C54 121.5(5) . . ?
C52 C53 N4 110.6(4) . . ?
C52 C53 C54 127.7(5) . . ?
C55 C54 C53 120.7(5) . . ?
C55 C54 C59 118.4(5) . . ?
C59 C54 C53 120.9(5) . . ?
C54 C55 H55 119.2 . . ?
C56 C55 C54 121.5(5) . . ?
C56 C55 H55 119.2 . . ?
C55 C56 H56 120.5 . . ?
C55 C56 C57 119.0(6) . . ?
C57 C56 H56 120.5 . . ?
C56 C57 C60 118.8(5) . . ?
C58 C57 C56 120.5(5) . . ?
C58 C57 C60 120.8(5) . . ?
C57 C58 H58 120.6 . . ?
C59 C58 C57 118.8(6) . . ?
C59 C58 H58 120.6 . . ?
C54 C59 H59 119.2 . . ?
C58 C59 C54 121.6(6) . . ?
C58 C59 H59 119.2 . . ?
O7 C60 O8 125.9(5) . . ?
O7 C60 C57 117.0(5) . . ?
O8 C60 C57 117.1(5) . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C64 C61 H61A 109.5 . . ?
C64 C61 H61B 109.5 . . ?
C64 C61 H61C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C64 C62 H62A 109.5 . . ?
C64 C62 H62B 109.5 . . ?
C64 C62 H62C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C64 C63 H63A 109.5 . . ?
C64 C63 H63B 109.5 . . ?
C64 C63 H63C 109.5 . . ?
C61 C64 C62 108.3(8) . . ?
C61 C64 C63 110.2(8) . . ?
C61 C64 C65 110.3(7) . . ?
C63 C64 C62 108.7(8) . . ?
C63 C64 C65 109.4(7) . . ?
C65 C64 C62 109.8(8) . . ?
C66 C65 C64 121.7(6) . . ?
C70 C65 C64 121.6(7) . . ?
C70 C65 C66 116.6(6) . . ?
C65 C66 H66 118.8 . . ?
C67 C66 C65 122.4(6) . . ?
C67 C66 H66 118.8 . . ?
C66 C67 H67 120.3 . . ?
C66 C67 C68 119.3(6) . . ?
C68 C67 H67 120.3 . . ?
C67 C68 N3 120.5(5) . . ?
C67 C68 C69 119.7(5) . . ?
C69 C68 N3 119.8(5) . . ?
C68 C69 H69 119.9 . . ?
C70 C69 C68 120.1(5) . . ?
C70 C69 H69 119.9 . . ?
C65 C70 H70 119.1 . . ?
C69 C70 C65 121.8(6) . . ?
C69 C70 H70 119.1 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C74 C71 H71A 109.5 . . ?
C74 C71 H71B 109.5 . . ?
C74 C71 H71C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C74 C72 H72A 109.5 . . ?
C74 C72 H72B 109.5 . . ?
C74 C72 H72C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C74 C73 H73A 109.5 . . ?
C74 C73 H73B 109.5 . . ?
C74 C73 H73C 109.5 . . ?
C71 C74 C72 109.8(8) . . ?
C73 C74 C71 108.4(8) . . ?
C73 C74 C72 107.4(8) . . ?
C73 C74 C75 110.9(7) . . ?
C75 C74 C71 111.8(7) . . ?
C75 C74 C72 108.5(7) . . ?
C76 C75 C74 118.9(7) . . ?
C80 C75 C74 125.0(7) . . ?
C80 C75 C76 116.1(6) . . ?
C75 C76 H76 119.1 . . ?
C77 C76 C75 121.9(7) . . ?
C77 C76 H76 119.1 . . ?
C76 C77 H77 120.5 . . ?
C78 C77 C76 119.0(7) . . ?
C78 C77 H77 120.5 . . ?
C77 C78 N4 120.9(6) . . ?
C79 C78 N4 119.8(5) . . ?
C79 C78 C77 119.2(6) . . ?
C78 C79 H79 119.7 . . ?
C80 C79 C78 120.7(6) . . ?
C80 C79 H79 119.7 . . ?
C75 C80 C79 123.0(6) . . ?
C75 C80 H80 118.5 . . ?
C79 C80 H80 118.5 . . ?
O9 C81 O10 125.1(4) . . ?
O9 C81 C82 118.4(5) . . ?
O10 C81 C82 116.6(5) . . ?
C83 C82 C81 119.5(5) . . ?
C87 C82 C81 119.8(5) . . ?
C87 C82 C83 120.5(5) . . ?
C82 C83 H83 119.7 . . ?
C84 C83 C82 120.6(7) . . ?
C84 C83 H83 119.7 . . ?
C83 C84 H84 120.4 . . ?
C83 C84 C85 119.1(8) . . ?
C85 C84 H84 120.4 . . ?
C84 C85 C88 121.5(9) . . ?
C86 C85 C84 118.8(7) . . ?
C86 C85 C88 119.6(10) . . ?
C85 C86 H86 118.1 . . ?
C85 C86 C87 123.8(7) . . ?
C87 C86 H86 118.1 . . ?
C82 C87 H87 121.5 . . ?
C86 C87 C82 117.0(7) . . ?
C86 C87 H87 121.5 . . ?
N5 C88 C85 129.6(11) . . ?
N5 C88 C89 108.5(8) . . ?
C89 C88 C85 117.8(11) . . ?
C88 C89 H89 126.8 . . ?
C90 C89 C88 106.4(8) . . ?
C90 C89 H89 126.8 . . ?
N5 C91 C90 108.9(6) . . ?
N5 C91 C92 143.0(6) . . ?
C92 C91 C90 108.0 . . ?
C89 C90 C91 106.4(7) . . ?
C89 C90 N6 144.8(7) . . ?
N6 C90 C91 108.0 . . ?
C90 N6 C93 108.0 . . ?
C111 N6 C90 119.3(8) . . ?
C111 N6 C93 132.5(8) . . ?
N6 C93 C92 108.0 . . ?
C94 C93 N6 119.5(8) . . ?
C94 C93 C92 132.3(8) . . ?
C91 C92 C93 108.0 . . ?
C91 C92 H92 126.0 . . ?
C93 C92 H92 126.0 . . ?
C93 C94 C99 113.1(10) . . ?
C95 C94 C93 128.0(11) . . ?
C95 C94 C99 118.9(7) . . ?
C94 C95 H95 118.9 . . ?
C94 C95 C96 122.2(9) . . ?
C96 C95 H95 118.9 . . ?
C95 C96 H96 119.6 . . ?
C97 C96 C95 120.8(8) . . ?
C97 C96 H96 119.6 . . ?
C96 C97 C100 120.9(7) . . ?
C98 C97 C96 117.7(6) . . ?
C98 C97 C100 121.3(7) . . ?
C97 C98 H98 119.4 . . ?
C97 C98 C99 121.1(8) . . ?
C99 C98 H98 119.4 . . ?
C94 C99 H99 120.5 . . ?
C98 C99 C94 118.9(9) . . ?
C98 C99 H99 120.5 . . ?
O11 C100 C97 116.3(6) . . ?
O12 C100 O11 126.5(5) . . ?
O12 C100 C97 117.2(6) . . ?
H10A C101 H10B 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C104 C101 H10A 109.5 . . ?
C104 C101 H10B 109.5 . . ?
C104 C101 H10C 109.5 . . ?
H10D C102 H10E 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
C104 C102 H10D 109.5 . . ?
C104 C102 H10E 109.5 . . ?
C104 C102 H10F 109.5 . . ?
H10G C103 H10H 109.5 . . ?
H10G C103 H10I 109.5 . . ?
H10H C103 H10I 109.5 . . ?
C104 C103 H10G 109.5 . . ?
C104 C103 H10H 109.5 . . ?
C104 C103 H10I 109.5 . . ?
C101 C104 C103 110.2(13) . . ?
C101 C104 C105 105.3(11) . . ?
C102 C104 C101 122.9(14) . . ?
C102 C104 C103 112.2(14) . . ?
C102 C104 C105 107.1(10) . . ?
C103 C104 C105 95.1(9) . . ?
C105 C110 H110 120.0 . . ?
C105 C110 C109 120.0 . . ?
C109 C110 H110 120.0 . . ?
C110 C105 C104 120.4(8) . . ?
C110 C105 C106 120.0 . . ?
C106 C105 C104 119.6(8) . . ?
C105 C106 H106 120.0 . . ?
C107 C106 C105 120.0 . . ?
C107 C106 H106 120.0 . . ?
C106 C107 H107 120.0 . . ?
C108 C107 C106 120.0 . . ?
C108 C107 H107 120.0 . . ?
C107 C108 N5 120.6(9) . . ?
C107 C108 C109 120.0 . . ?
C109 C108 N5 119.0(9) . . ?
C110 C109 H109 120.0 . . ?
C108 C109 C110 120.0 . . ?
C108 C109 H109 120.0 . . ?
C116 C111 N6 119.1(9) . . ?
C116 C111 C112 120.0 . . ?
C112 C111 N6 120.8(9) . . ?
C111 C116 H116 120.0 . . ?
C111 C116 C115 120.0 . . ?
C115 C116 H116 120.0 . . ?
C116 C115 H115 120.0 . . ?
C114 C115 C116 120.0 . . ?
C114 C115 H115 120.0 . . ?
C115 C114 C113 120.0 . . ?
C115 C114 C117 118.9(9) . . ?
C113 C114 C117 121.1(9) . . ?
C114 C113 H113 120.0 . . ?
C112 C113 C114 120.0 . . ?
C112 C113 H113 120.0 . . ?
C111 C112 H112 120.0 . . ?
C113 C112 C111 120.0 . . ?
C113 C112 H112 120.0 . . ?
C114 C117 C119 115.1(17) . . ?
C114 C117 C120 100.9(13) . . ?
C118 C117 C114 107.5(15) . . ?
C118 C117 C119 114.8(11) . . ?
C118 C117 C120 110.9(15) . . ?
C119 C117 C120 106.7(10) . . ?
C117 C118 H11A 109.5 . . ?
C117 C118 H11B 109.5 . . ?
C117 C118 H11C 109.5 . . ?
H11A C118 H11B 109.5 . . ?
H11A C118 H11C 109.5 . . ?
H11B C118 H11C 109.5 . . ?
C117 C119 H11D 109.5 . . ?
C117 C119 H11E 109.5 . . ?
C117 C119 H11F 109.5 . . ?
H11D C119 H11E 109.5 . . ?
H11D C119 H11F 109.5 . . ?
H11E C119 H11F 109.5 . . ?
C117 C120 H12A 109.5 . . ?
C117 C120 H12B 109.5 . . ?
C117 C120 H12C 109.5 . . ?
H12A C120 H12B 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 Zn4 O7 C60 -10.4(5) 1_465 . . . ?
Zn1 O4 C20 O3 6.9(9) . . . . ?
Zn1 O4 C20 C17 -172.5(4) . . . . ?
Zn1 O8 C60 O7 -4.9(9) 1_465 . . . ?
Zn1 O8 C60 C57 176.1(4) 1_465 . . . ?
Zn1 O12 C100 O11 4.0(9) 1_565 . . . ?
Zn1 O12 C100 C97 -176.6(4) 1_565 . . . ?
Zn2 Zn4 O7 C60 -47.8(6) 1_465 . . . ?
Zn2 O3 C20 O4 -10.6(9) . . . . ?
Zn2 O3 C20 C17 168.8(4) . . . . ?
Zn2 O6 C41 O5 18.5(8) 1_565 . . . ?
Zn2 O6 C41 C42 -159.9(3) 1_565 . . . ?
Zn2 O9 C81 O10 -4.8(9) . . . . ?
Zn2 O9 C81 C82 176.4(4) . . . . ?
Zn3 Zn4 O7 C60 29.1(6) 1_455 . . . ?
Zn3 O2 C1 O1 12.3(7) 1_544 . . . ?
Zn3 O2 C1 C2 -166.0(3) 1_544 . . . ?
Zn3 O5 C41 O6 -11.1(7) . . . . ?
Zn3 O5 C41 C42 167.3(3) . . . . ?
Zn3 O11 C100 O12 9.3(9) . . . . ?
Zn3 O11 C100 C97 -170.0(4) . . . . ?
Zn4 O1 C1 O2 2.6(8) 1_644 . . . ?
Zn4 O1 C1 C2 -179.1(3) 1_644 . . . ?
Zn4 O7 C60 O8 13.5(9) . . . . ?
Zn4 O7 C60 C57 -167.5(4) . . . . ?
Zn4 O10 C81 O9 10.7(9) 1_645 . . . ?
Zn4 O10 C81 C82 -170.4(4) 1_645 . . . ?
O1 Zn4 O7 C60 109.4(5) 1_466 . . . ?
O1 C1 C2 C3 173.2(5) . . . . ?
O1 C1 C2 C7 -8.3(7) . . . . ?
O2 C1 C2 C3 -8.3(7) . . . . ?
O2 C1 C2 C7 170.2(5) . . . . ?
O5 C41 C42 C43 -170.5(5) . . . . ?
O5 C41 C42 C47 8.5(8) . . . . ?
O6 C41 C42 C43 8.1(7) . . . . ?
O6 C41 C42 C47 -173.0(5) . . . . ?
O9 C81 C82 C83 0.1(10) . . . . ?
O9 C81 C82 C87 -175.8(7) . . . . ?
O10 Zn4 O7 C60 -137.5(5) 1_465 . . . ?
O10 C81 C82 C83 -178.8(7) . . . . ?
O10 C81 C82 C87 5.3(10) . . . . ?
O13 Zn4 O7 C60 -8.8(5) 1_465 . . . ?
N1 C8 C9 C10 -0.4(8) . . . . ?
N1 C11 C12 C13 -172.3(9) . . . . ?
N1 C28 C29 C30 176.1(7) . . . . ?
N2 C10 C11 N1 175.8(5) . . . . ?
N2 C10 C11 C12 1.3(8) . . . . ?
N2 C13 C14 C15 -32.5(10) . . . . ?
N2 C13 C14 C19 149.2(6) . . . . ?
N2 C38 C39 C40 177.7(6) . . . . ?
N3 C48 C49 C50 -2.1(7) . . . . ?
N3 C51 C52 C53 -179.4(8) . . . . ?
N3 C68 C69 C70 -179.6(5) . . . . ?
N4 C50 C51 N3 -179.5(5) . . . . ?
N4 C50 C51 C52 -0.5(7) . . . . ?
N4 C53 C54 C55 48.0(10) . . . . ?
N4 C53 C54 C59 -135.1(7) . . . . ?
N4 C78 C79 C80 178.0(6) . . . . ?
N5 C88 C89 C90 -10.3(17) . . . . ?
N5 C91 C90 C89 4.4(13) . . . . ?
N5 C91 C90 N6 176.7(12) . . . . ?
N5 C91 C92 C93 -174.8(18) . . . . ?
N5 C108 C109 C110 172.8(10) . . . . ?
C1 C2 C3 C4 -179.8(5) . . . . ?
C1 C2 C7 C6 -178.4(6) . . . . ?
C2 C3 C4 C5 -0.5(8) . . . . ?
C3 C2 C7 C6 0.1(9) . . . . ?
C3 C4 C5 C6 -2.6(9) . . . . ?
C3 C4 C5 C8 -177.5(6) . . . . ?
C4 C5 C6 C7 4.6(10) . . . . ?
C4 C5 C8 N1 -38.3(10) . . . . ?
C4 C5 C8 C9 136.5(7) . . . . ?
C5 C6 C7 C2 -3.4(10) . . . . ?
C5 C8 C9 C10 -175.8(6) . . . . ?
C6 C5 C8 N1 146.8(7) . . . . ?
C6 C5 C8 C9 -38.4(10) . . . . ?
C7 C2 C3 C4 1.8(8) . . . . ?
C8 N1 C11 C10 -2.6(8) . . . . ?
C8 N1 C11 C12 168.7(9) . . . . ?
C8 N1 C28 C27 -37.8(11) . . . . ?
C8 N1 C28 C29 141.2(7) . . . . ?
C8 C5 C6 C7 179.8(6) . . . . ?
C8 C9 C10 N2 -171.3(8) . . . . ?
C8 C9 C10 C11 -1.2(8) . . . . ?
C9 C10 C11 N1 2.4(8) . . . . ?
C9 C10 C11 C12 -172.0(6) . . . . ?
C10 N2 C13 C12 0.6(7) . . . . ?
C10 N2 C13 C14 178.8(6) . . . . ?
C10 N2 C38 C37 -56.2(8) . . . . ?
C10 N2 C38 C39 122.7(7) . . . . ?
C10 C11 C12 C13 -0.9(8) . . . . ?
C11 N1 C8 C5 177.4(6) . . . . ?
C11 N1 C8 C9 1.8(8) . . . . ?
C11 N1 C28 C27 126.8(7) . . . . ?
C11 N1 C28 C29 -54.3(10) . . . . ?
C11 C12 C13 N2 0.2(8) . . . . ?
C11 C12 C13 C14 -177.9(7) . . . . ?
C12 C13 C14 C15 145.3(7) . . . . ?
C12 C13 C14 C19 -33.0(11) . . . . ?
C13 N2 C10 C9 168.8(8) . . . . ?
C13 N2 C10 C11 -1.2(7) . . . . ?
C13 N2 C38 C37 135.1(6) . . . . ?
C13 N2 C38 C39 -46.0(9) . . . . ?
C13 C14 C15 C16 -176.9(7) . . . . ?
C13 C14 C19 C18 179.6(6) . . . . ?
C14 C15 C16 C17 -3.8(11) . . . . ?
C15 C14 C19 C18 1.2(10) . . . . ?
C15 C16 C17 C18 3.5(10) . . . . ?
C15 C16 C17 C20 -179.4(6) . . . . ?
C16 C17 C18 C19 -0.8(10) . . . . ?
C16 C17 C20 O3 -179.7(6) . . . . ?
C16 C17 C20 O4 -0.2(9) . . . . ?
C17 C18 C19 C14 -1.5(10) . . . . ?
C18 C17 C20 O3 -2.6(8) . . . . ?
C18 C17 C20 O4 176.8(5) . . . . ?
C19 C14 C15 C16 1.4(11) . . . . ?
C20 C17 C18 C19 -178.0(6) . . . . ?
C21 C24 C25 C26 -53.6(16) . . . . ?
C21 C24 C25 C30 125.0(15) . . . . ?
C22 C24 C25 C26 -157.5(12) . . . . ?
C22 C24 C25 C30 21.1(18) . . . . ?
C23 C24 C25 C26 70.9(17) . . . . ?
C23 C24 C25 C30 -110.5(14) . . . . ?
C24 C25 C26 C27 178.2(9) . . . . ?
C24 C25 C30 C29 179.9(10) . . . . ?
C25 C26 C27 C28 -0.7(14) . . . . ?
C26 C25 C30 C29 -1.3(19) . . . . ?
C26 C27 C28 N1 -177.5(6) . . . . ?
C26 C27 C28 C29 3.5(11) . . . . ?
C27 C28 C29 C30 -4.9(12) . . . . ?
C28 N1 C8 C5 -16.1(11) . . . . ?
C28 N1 C8 C9 168.4(7) . . . . ?
C28 N1 C11 C10 -170.2(6) . . . . ?
C28 N1 C11 C12 1.1(13) . . . . ?
C28 C29 C30 C25 4.0(17) . . . . ?
C30 C25 C26 C27 -0.5(16) . . . . ?
C31 C32 C35 C36 69.5(8) . . . . ?
C31 C32 C35 C40 -105.8(8) . . . . ?
C32 C35 C36 C37 179.9(6) . . . . ?
C32 C35 C40 C39 177.6(7) . . . . ?
C33 C32 C35 C36 -54.5(8) . . . . ?
C33 C32 C35 C40 130.2(7) . . . . ?
C34 C32 C35 C36 -173.7(6) . . . . ?
C34 C32 C35 C40 11.0(10) . . . . ?
C35 C36 C37 C38 2.9(10) . . . . ?
C36 C35 C40 C39 2.1(10) . . . . ?
C36 C37 C38 N2 -180.0(5) . . . . ?
C36 C37 C38 C39 1.1(9) . . . . ?
C37 C38 C39 C40 -3.4(10) . . . . ?
C38 N2 C10 C9 -1.9(13) . . . . ?
C38 N2 C10 C11 -171.9(6) . . . . ?
C38 N2 C13 C12 170.9(6) . . . . ?
C38 N2 C13 C14 -11.0(10) . . . . ?
C38 C39 C40 C35 1.7(11) . . . . ?
C40 C35 C36 C37 -4.4(10) . . . . ?
C41 C42 C43 C44 179.0(5) . . . . ?
C41 C42 C47 C46 -179.8(5) . . . . ?
C42 C43 C44 C45 1.5(9) . . . . ?
C43 C42 C47 C46 -0.9(9) . . . . ?
C43 C44 C45 C46 -2.1(10) . . . . ?
C43 C44 C45 C48 174.1(6) . . . . ?
C44 C45 C46 C47 1.2(9) . . . . ?
C44 C45 C48 N3 38.9(9) . . . . ?
C44 C45 C48 C49 -131.7(7) . . . . ?
C45 C46 C47 C42 0.2(9) . . . . ?
C45 C48 C49 C50 169.5(6) . . . . ?
C46 C45 C48 N3 -145.1(6) . . . . ?
C46 C45 C48 C49 44.4(9) . . . . ?
C47 C42 C43 C44 0.0(9) . . . . ?
C48 N3 C51 C50 1.0(7) . . . . ?
C48 N3 C51 C52 -177.4(8) . . . . ?
C48 N3 C68 C67 42.7(9) . . . . ?
C48 N3 C68 C69 -138.5(6) . . . . ?
C48 C45 C46 C47 -174.9(6) . . . . ?
C48 C49 C50 N4 178.2(8) . . . . ?
C48 C49 C50 C51 2.8(7) . . . . ?
C49 C50 C51 N3 -2.4(7) . . . . ?
C49 C50 C51 C52 176.6(5) . . . . ?
C50 N4 C53 C52 2.8(7) . . . . ?
C50 N4 C53 C54 -172.5(6) . . . . ?
C50 N4 C78 C77 -138.2(6) . . . . ?
C50 N4 C78 C79 42.3(9) . . . . ?
C50 C51 C52 C53 2.2(8) . . . . ?
C51 N3 C48 C45 -171.0(6) . . . . ?
C51 N3 C48 C49 0.7(7) . . . . ?
C51 N3 C68 C67 -129.1(6) . . . . ?
C51 N3 C68 C69 49.6(8) . . . . ?
C51 C52 C53 N4 -3.1(7) . . . . ?
C51 C52 C53 C54 171.9(6) . . . . ?
C52 C53 C54 C55 -126.4(8) . . . . ?
C52 C53 C54 C59 50.5(11) . . . . ?
C53 N4 C50 C49 -176.8(8) . . . . ?
C53 N4 C50 C51 -1.4(7) . . . . ?
C53 N4 C78 C77 42.1(10) . . . . ?
C53 N4 C78 C79 -137.5(6) . . . . ?
C53 C54 C55 C56 179.2(6) . . . . ?
C53 C54 C59 C58 179.6(7) . . . . ?
C54 C55 C56 C57 -0.3(11) . . . . ?
C55 C54 C59 C58 -3.4(12) . . . . ?
C55 C56 C57 C58 -0.7(10) . . . . ?
C55 C56 C57 C60 178.2(6) . . . . ?
C56 C57 C58 C59 -0.4(11) . . . . ?
C56 C57 C60 O7 -1.3(9) . . . . ?
C56 C57 C60 O8 177.8(6) . . . . ?
C57 C58 C59 C54 2.5(12) . . . . ?
C58 C57 C60 O7 177.6(6) . . . . ?
C58 C57 C60 O8 -3.3(9) . . . . ?
C59 C54 C55 C56 2.3(11) . . . . ?
C60 C57 C58 C59 -179.3(6) . . . . ?
C61 C64 C65 C66 -98.1(10) . . . . ?
C61 C64 C65 C70 79.8(10) . . . . ?
C62 C64 C65 C66 21.2(12) . . . . ?
C62 C64 C65 C70 -160.9(9) . . . . ?
C63 C64 C65 C66 140.5(9) . . . . ?
C63 C64 C65 C70 -41.6(11) . . . . ?
C64 C65 C66 C67 177.4(8) . . . . ?
C64 C65 C70 C69 -177.6(7) . . . . ?
C65 C66 C67 C68 0.1(12) . . . . ?
C66 C65 C70 C69 0.4(11) . . . . ?
C66 C67 C68 N3 179.4(6) . . . . ?
C66 C67 C68 C69 0.7(10) . . . . ?
C67 C68 C69 C70 -0.9(9) . . . . ?
C68 N3 C48 C45 16.0(10) . . . . ?
C68 N3 C48 C49 -172.3(6) . . . . ?
C68 N3 C51 C50 174.5(5) . . . . ?
C68 N3 C51 C52 -3.9(12) . . . . ?
C68 C69 C70 C65 0.3(9) . . . . ?
C70 C65 C66 C67 -0.6(12) . . . . ?
C71 C74 C75 C76 -178.4(8) . . . . ?
C71 C74 C75 C80 3.1(12) . . . . ?
C72 C74 C75 C76 60.4(10) . . . . ?
C72 C74 C75 C80 -118.1(9) . . . . ?
C73 C74 C75 C76 -57.3(12) . . . . ?
C73 C74 C75 C80 124.2(9) . . . . ?
C74 C75 C76 C77 177.8(8) . . . . ?
C74 C75 C80 C79 -177.2(7) . . . . ?
C75 C76 C77 C78 0.5(12) . . . . ?
C76 C75 C80 C79 4.3(11) . . . . ?
C76 C77 C78 N4 -177.4(6) . . . . ?
C76 C77 C78 C79 2.2(10) . . . . ?
C77 C78 C79 C80 -1.6(10) . . . . ?
C78 N4 C50 C49 3.4(13) . . . . ?
C78 N4 C50 C51 178.8(6) . . . . ?
C78 N4 C53 C52 -177.4(6) . . . . ?
C78 N4 C53 C54 7.3(10) . . . . ?
C78 C79 C80 C75 -1.8(11) . . . . ?
C80 C75 C76 C77 -3.6(12) . . . . ?
C81 C82 C83 C84 -177.6(8) . . . . ?
C81 C82 C87 C86 179.7(8) . . . . ?
C82 C83 C84 C85 -1.7(15) . . . . ?
C83 C82 C87 C86 3.9(13) . . . . ?
C83 C84 C85 C86 3.0(17) . . . . ?
C83 C84 C85 C88 -174.6(11) . . . . ?
C84 C85 C86 C87 -0.8(18) . . . . ?
C84 C85 C88 N5 159.0(14) . . . . ?
C84 C85 C88 C89 -46.6(19) . . . . ?
C85 C86 C87 C82 -2.6(16) . . . . ?
C85 C88 C89 C90 -169.7(11) . . . . ?
C86 C85 C88 N5 -19(2) . . . . ?
C86 C85 C88 C89 135.8(14) . . . . ?
C87 C82 C83 C84 -1.8(13) . . . . ?
C88 N5 C91 C90 -11.0(15) . . . . ?
C88 N5 C91 C92 163.8(12) . . . . ?
C88 N5 C108 C107 142.0(14) . . . . ?
C88 N5 C108 C109 -30.7(19) . . . . ?
C88 C85 C86 C87 176.9(11) . . . . ?
C88 C89 C90 C91 3.5(15) . . . . ?
C88 C89 C90 N6 -163.8(13) . . . . ?
C89 C90 N6 C93 167.1(19) . . . . ?
C89 C90 N6 C111 -8.0(19) . . . . ?
C91 N5 C88 C85 169.3(13) . . . . ?
C91 N5 C88 C89 13.1(17) . . . . ?
C91 N5 C108 C107 -58.1(16) . . . . ?
C91 N5 C108 C109 129.2(11) . . . . ?
C91 C90 N6 C93 0.0 . . . . ?
C91 C90 N6 C111 -175.1(13) . . . . ?
C90 C91 C92 C93 0.0 . . . . ?
C90 N6 C93 C92 0.0 . . . . ?
C90 N6 C93 C94 175.4(11) . . . . ?
C90 N6 C111 C116 -49.4(13) . . . . ?
C90 N6 C111 C112 133.8(8) . . . . ?
N6 C93 C92 C91 0.0 . . . . ?
N6 C93 C94 C95 -41.7(18) . . . . ?
N6 C93 C94 C99 136.5(11) . . . . ?
N6 C111 C116 C115 -176.8(14) . . . . ?
N6 C111 C112 C113 176.7(14) . . . . ?
C93 N6 C111 C116 136.9(10) . . . . ?
C93 N6 C111 C112 -39.9(17) . . . . ?
C93 C94 C95 C96 -175.1(11) . . . . ?
C93 C94 C99 C98 175.6(11) . . . . ?
C92 C91 C90 C89 -172.3(11) . . . . ?
C92 C91 C90 N6 0.0 . . . . ?
C92 C93 C94 C95 132.5(14) . . . . ?
C92 C93 C94 C99 -49.4(17) . . . . ?
C94 C93 C92 C91 -174.6(13) . . . . ?
C94 C95 C96 C97 -4.0(17) . . . . ?
C95 C94 C99 C98 -6(2) . . . . ?
C95 C96 C97 C98 0.1(14) . . . . ?
C95 C96 C97 C100 -177.7(8) . . . . ?
C96 C97 C98 C99 0.5(15) . . . . ?
C96 C97 C100 O11 177.8(7) . . . . ?
C96 C97 C100 O12 -1.6(10) . . . . ?
C97 C98 C99 C94 2.3(18) . . . . ?
C98 C97 C100 O11 0.1(11) . . . . ?
C98 C97 C100 O12 -179.3(8) . . . . ?
C99 C94 C95 C96 7(2) . . . . ?
C100 C97 C98 C99 178.3(10) . . . . ?
C101 C104 C105 C110 17.8(14) . . . . ?
C101 C104 C105 C106 -163.7(13) . . . . ?
C102 C104 C105 C110 150.1(13) . . . . ?
C102 C104 C105 C106 -31.4(14) . . . . ?
C103 C104 C105 C110 -94.9(12) . . . . ?
C103 C104 C105 C106 83.6(12) . . . . ?
C104 C105 C106 C107 -178.5(5) . . . . ?
C110 C105 C106 C107 0.0 . . . . ?
C105 C110 C109 C108 0.0 . . . . ?
C105 C106 C107 C108 0.0 . . . . ?
C106 C107 C108 N5 -172.7(10) . . . . ?
C106 C107 C108 C109 0.0 . . . . ?
C107 C108 C109 C110 0.0 . . . . ?
C108 N5 C88 C85 -29(3) . . . . ?
C108 N5 C88 C89 174.8(14) . . . . ?
C108 N5 C91 C90 -174.9(10) . . . . ?
C108 N5 C91 C92 0(2) . . . . ?
C109 C110 C105 C104 178.5(5) . . . . ?
C109 C110 C105 C106 0.0 . . . . ?
C111 N6 C93 C92 174.2(15) . . . . ?
C111 N6 C93 C94 -10.3(16) . . . . ?
C111 C116 C115 C114 0.0 . . . . ?
C116 C111 C112 C113 0.0 . . . . ?
C116 C115 C114 C113 0.0 . . . . ?
C116 C115 C114 C117 179.5(16) . . . . ?
C115 C114 C113 C112 0.0 . . . . ?
C115 C114 C117 C118 -119.8(12) . . . . ?
C115 C114 C117 C119 111.0(14) . . . . ?
C115 C114 C117 C120 -3.5(17) . . . . ?
C114 C113 C112 C111 0.0 . . . . ?
C113 C114 C117 C118 59.7(17) . . . . ?
C113 C114 C117 C119 -69.6(17) . . . . ?
C113 C114 C117 C120 176.0(11) . . . . ?
C112 C111 C116 C115 0.0 . . . . ?
C117 C114 C113 C112 -179.5(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_THETM01_2                   
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The diffraction intensity and quality dropped sharply beyond 1Angstrom
resolution, and following initial screening experiments the data collection was
carried out to a maximum resolution of 0.95 Angstroms; this is due to the very
large solvent-accessible volume (ca. 63%) within the crystals, such that even
using microfocus Cu Ka radiation we were unable to detect any useful reflections
beyond this limit. Such behaviour is fairly common for highly porous framework
materials, indeed we were pleasantly surprised to observe diffraction as high as
0.95 Angstrom resolution.
;
_vrf_PLAT220_2                   
;
PROBLEM: Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range        8.9 Ratio 
RESPONSE: The structure contains three unique ligand molecules, two of which are
fairly well ordered and required only minimal restrains, while the third shows 
evidence of disordered contributors over at least two other minor orientations. 
Given the limitations in data quality and not wishing to over-parameterise the 
dataset,we modelled only the most substantial of these disordered contributors. 
As such, one third (C80 - C120) of the carbon atoms within the model exhibit 
much larger Ueq values than the remaining two thirds; this is reflective of 
the reality of one of the three units being much more prone to disorder than 
the other two.
;

# end Validation Reply Form
