# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1060291'
_audit_update_record             
;
2015-04-18 deposited with the CCDC.
2015-06-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            jwj274
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H26 Co F6 N6 O7 S2'
_chemical_formula_weight         819.62

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'
F F 0.0171 0.0103 '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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.0341(4)
_cell_length_b                   12.5779(4)
_cell_length_c                   13.0044(5)
_cell_angle_alpha                82.865(2)
_cell_angle_beta                 88.796(2)
_cell_angle_gamma                66.687(2)
_cell_volume                     1643.85(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9633
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      25.38

_exptl_crystal_description       blocks
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             834
_exptl_absorpt_coefficient_mu    0.741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8844
_exptl_absorpt_correction_T_max  0.8970
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_monochromator  'QUAZAR multilayer mirrors'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_reflns_number            19229
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_sigmaI/netI    0.0483
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.58
_diffrn_reflns_theta_max         25.45
_reflns_number_total             6010
_reflns_number_gt                4794
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SIR-97
_computing_structure_refinement  SHELXL-97
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0245P)²+1.6231P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6010
_refine_ls_number_parameters     480
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0373
_refine_ls_wR_factor_ref         0.0832
_refine_ls_wR_factor_gt          0.0761
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7209(3) 0.1968(2) 0.5175(2) 0.0206(6) Uani 1 1 d . . .
H1 H 0.8079 0.1388 0.5294 0.025 Uiso 1 1 calc R . .
C2 C 0.6933(3) 0.2736(2) 0.4273(2) 0.0260(7) Uani 1 1 d . . .
H2 H 0.7597 0.2678 0.3781 0.031 Uiso 1 1 calc R . .
C3 C 0.5696(3) 0.3577(2) 0.4102(2) 0.0267(7) Uani 1 1 d . . .
H3 H 0.5478 0.4112 0.3484 0.032 Uiso 1 1 calc R . .
C4 C 0.4762(3) 0.3643(2) 0.4838(2) 0.0259(7) Uani 1 1 d . . .
H4 H 0.3894 0.4231 0.4731 0.031 Uiso 1 1 calc R . .
C5 C 0.5083(3) 0.2852(2) 0.5737(2) 0.0174(6) Uani 1 1 d . . .
C6 C 0.4087(3) 0.2915(2) 0.6599(2) 0.0183(6) Uani 1 1 d . . .
C7 C 0.2755(3) 0.3943(2) 0.6274(2) 0.0277(7) Uani 1 1 d . . .
H7A H 0.2116 0.3982 0.6818 0.042 Uiso 1 1 calc R . .
H7B H 0.2420 0.3824 0.5625 0.042 Uiso 1 1 calc R . .
H7C H 0.2886 0.4675 0.6173 0.042 Uiso 1 1 calc R . .
C8 C 0.4634(3) 0.3131(2) 0.7595(2) 0.0186(6) Uani 1 1 d . B .
C9 C 0.3947(3) 0.4094(3) 0.8100(2) 0.0340(8) Uani 1 1 d . . .
H9 H 0.3097 0.4627 0.7842 0.041 Uiso 1 1 calc R A 1
C10 C 0.4479(3) 0.4287(3) 0.8966(3) 0.0463(10) Uani 0.61(3) 1 d P B 1
H10 H 0.3996 0.4932 0.9326 0.056 Uiso 0.61(3) 1 calc PR B 1
C10A C 0.7088(3) -0.1639(3) 1.0585(2) 0.0347(9) Uani 0.39(3) 1 d P B 2
H10A H 0.7040 -0.2043 1.1242 0.042 Uiso 0.39(3) 1 calc PR B 2
C11 C 0.5717(3) 0.3528(3) 0.9295(2) 0.0339(8) Uani 1 1 d . . .
H11 H 0.6128 0.3652 0.9877 0.041 Uiso 1 1 calc R B 1
C12 C 0.6365(3) 0.2583(2) 0.8778(2) 0.0218(6) Uani 1 1 d . B .
H12 H 0.7229 0.2060 0.9015 0.026 Uiso 1 1 calc R . .
C13 C 0.3872(3) 0.1766(2) 0.6780(2) 0.0164(6) Uani 1 1 d . B .
C14 C 0.2652(3) 0.1734(2) 0.6593(2) 0.0190(6) Uani 1 1 d . . .
H14 H 0.1919 0.2430 0.6350 0.023 Uiso 1 1 calc R . .
C15 C 0.2515(3) 0.0690(2) 0.6763(2) 0.0200(6) Uani 1 1 d . . .
H15 H 0.1687 0.0661 0.6628 0.024 Uiso 1 1 calc R . .
C16 C 0.3576(3) -0.0317(2) 0.7127(2) 0.0182(6) Uani 1 1 d . . .
H16 H 0.3488 -0.1043 0.7247 0.022 Uiso 1 1 calc R . .
C17 C 0.4771(2) -0.0250(2) 0.73144(19) 0.0151(6) Uani 1 1 d . B .
C18 C 0.7721(3) -0.0290(2) 0.9530(2) 0.0186(6) Uani 1 1 d . B .
H18 H 0.8170 0.0221 0.9470 0.022 Uiso 1 1 calc R . .
C19 C 0.7747(3) -0.0927(3) 1.0475(2) 0.0259(7) Uani 1 1 d . . .
H19 H 0.8226 -0.0867 1.1048 0.031 Uiso 1 1 calc R B 1
C20 C 0.6495(3) -0.1758(3) 0.9722(2) 0.0266(7) Uani 1 1 d . . .
H20 H 0.6053 -0.2275 0.9775 0.032 Uiso 1 1 calc R B 1
C21 C 0.6524(2) -0.1137(2) 0.8764(2) 0.0157(6) Uani 1 1 d . B .
C22 C 0.5990(2) -0.1348(2) 0.7749(2) 0.0160(6) Uani 1 1 d . . .
C23 C 0.5594(3) -0.2394(2) 0.7985(2) 0.0232(7) Uani 1 1 d . B .
H23A H 0.5315 -0.2571 0.7340 0.035 Uiso 1 1 calc R . .
H23B H 0.4863 -0.2203 0.8466 0.035 Uiso 1 1 calc R . .
H23C H 0.6351 -0.3075 0.8301 0.035 Uiso 1 1 calc R . .
C24 C 0.7097(2) -0.1627(2) 0.6952(2) 0.0153(6) Uani 1 1 d . B .
C25 C 0.7644(3) -0.2701(2) 0.6575(2) 0.0202(6) Uani 1 1 d . . .
H25 H 0.7296 -0.3274 0.6773 0.024 Uiso 1 1 calc R B .
C26 C 0.8688(3) -0.2939(2) 0.5915(2) 0.0217(6) Uani 1 1 d . B .
H26 H 0.9062 -0.3672 0.5657 0.026 Uiso 1 1 calc R . .
C27 C 0.9175(3) -0.2104(2) 0.5639(2) 0.0201(6) Uani 1 1 d . . .
H27 H 0.9903 -0.2246 0.5196 0.024 Uiso 1 1 calc R B .
C28 C 0.8582(3) -0.1054(2) 0.6020(2) 0.0178(6) Uani 1 1 d . B .
H28 H 0.8915 -0.0471 0.5820 0.021 Uiso 1 1 calc R . .
C29 C 0.9227(3) 0.3082(2) 1.1465(2) 0.0193(6) Uani 1 1 d . . .
C30 C 0.9149(3) 0.3880(3) 0.7970(2) 0.0299(7) Uani 1 1 d . . .
N1 N 0.6310(2) 0.20006(18) 0.58904(16) 0.0169(5) Uani 1 1 d . . .
N2 N 0.5833(2) 0.23663(18) 0.79568(16) 0.0157(5) Uani 1 1 d . . .
N3 N 0.4913(2) 0.07742(18) 0.71325(16) 0.0144(5) Uani 1 1 d . . .
N4 N 0.7088(2) -0.03609(17) 0.86893(16) 0.0144(5) Uani 1 1 d . . .
N5 N 0.7088(3) -0.1639(3) 1.0585(2) 0.0347(9) Uani 0.61(3) 1 d P B 1
N5A N 0.4479(3) 0.4287(3) 0.8966(3) 0.0463(10) Uani 0.39(3) 1 d P B 2
N6 N 0.7564(2) -0.08001(17) 0.66560(16) 0.0143(5) Uani 1 1 d . . .
O1 O 0.86068(18) 0.08122(16) 0.74804(15) 0.0197(4) Uani 1 1 d D . .
O2 O 0.8865(2) 0.14976(17) 1.05735(15) 0.0287(5) Uani 1 1 d . . .
O3 O 0.71526(18) 0.26557(17) 1.16753(15) 0.0279(5) Uani 1 1 d . . .
O4 O 0.92015(17) 0.11806(15) 1.24445(14) 0.0220(4) Uani 1 1 d . . .
O5 O 0.93273(18) 0.24936(15) 0.66367(14) 0.0214(4) Uani 1 1 d . . .
O6 O 0.9119(3) 0.4427(2) 0.59844(17) 0.0657(9) Uani 1 1 d . . .
O7 O 0.7233(2) 0.4114(2) 0.67421(19) 0.0576(8) Uani 1 1 d . . .
F1 F 0.86625(16) 0.39362(13) 1.06885(12) 0.0274(4) Uani 1 1 d . . .
F2 F 0.90189(16) 0.35790(13) 1.23403(12) 0.0276(4) Uani 1 1 d . . .
F3 F 1.05207(15) 0.26342(14) 1.13263(14) 0.0328(4) Uani 1 1 d . . .
F4 F 0.8511(2) 0.49418(16) 0.82202(15) 0.0663(7) Uani 1 1 d . . .
F5 F 0.89341(19) 0.31380(17) 0.86849(13) 0.0426(5) Uani 1 1 d . . .
F6 F 1.0422(2) 0.3652(2) 0.80203(15) 0.0530(6) Uani 1 1 d . . .
S1 S 0.85316(6) 0.19802(6) 1.15313(5) 0.01825(16) Uani 1 1 d . . .
S2 S 0.86371(8) 0.37311(6) 0.66872(6) 0.02809(19) Uani 1 1 d . . .
Co1 Co 0.67874(3) 0.08054(3) 0.72890(3) 0.01263(10) Uani 1 1 d . B .
H1A H 0.879(3) 0.138(2) 0.721(2) 0.045(11) Uiso 1 1 d D . .
H1B H 0.930(2) 0.0188(19) 0.757(2) 0.033(9) Uiso 1 1 d D . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.338(3) . ?
C1 C2 1.379(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.358(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.377(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(4) . ?
C4 H4 0.9500 . ?
C5 N1 1.353(3) . ?
C5 C6 1.541(4) . ?
C6 C8 1.538(4) . ?
C6 C13 1.544(4) . ?
C6 C7 1.548(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 N2 1.343(3) . ?
C8 C9 1.387(4) . ?
C9 C10 1.371(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.361(4) . ?
C10 H10 0.9500 . ?
C10A C19 1.353(4) . ?
C10A C20 1.364(4) . ?
C10A H10A 0.9500 . ?
C11 C12 1.372(4) . ?
C11 H11 0.9500 . ?
C12 N2 1.336(3) . ?
C12 H12 0.9500 . ?
C13 N3 1.353(3) . ?
C13 C14 1.390(4) . ?
C14 C15 1.371(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.379(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.382(4) . ?
C16 H16 0.9500 . ?
C17 N3 1.350(3) . ?
C17 C22 1.550(3) . ?
C18 N4 1.340(3) . ?
C18 C19 1.376(4) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.393(4) . ?
C20 H20 0.9500 . ?
C21 N4 1.343(3) . ?
C21 C22 1.550(4) . ?
C22 C23 1.539(4) . ?
C22 C24 1.545(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 N6 1.346(3) . ?
C24 C25 1.391(4) . ?
C25 C26 1.379(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.367(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.372(4) . ?
C27 H27 0.9500 . ?
C28 N6 1.339(3) . ?
C28 H28 0.9500 . ?
C29 F3 1.329(3) . ?
C29 F1 1.338(3) . ?
C29 F2 1.339(3) . ?
C29 S1 1.823(3) . ?
C30 F4 1.319(3) . ?
C30 F6 1.319(4) . ?
C30 F5 1.320(3) . ?
C30 S2 1.827(3) . ?
N1 Co1 2.140(2) . ?
N2 Co1 2.113(2) . ?
N3 Co1 2.099(2) . ?
N4 Co1 2.134(2) . ?
N6 Co1 2.122(2) . ?
O1 Co1 2.0316(19) . ?
O1 H1A 0.853(18) . ?
O1 H1B 0.846(17) . ?
O2 S1 1.431(2) . ?
O3 S1 1.4410(19) . ?
O4 S1 1.4560(18) . ?
O5 S2 1.4464(19) . ?
O6 S2 1.425(2) . ?
O7 S2 1.432(3) . ?

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
N1 C1 C2 123.2(3) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C3 C2 C1 118.9(3) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C2 C3 C4 119.0(3) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C3 C4 C5 120.2(3) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
N1 C5 C4 120.4(2) . . ?
N1 C5 C6 117.4(2) . . ?
C4 C5 C6 122.2(2) . . ?
C8 C6 C5 108.3(2) . . ?
C8 C6 C13 110.4(2) . . ?
C5 C6 C13 110.2(2) . . ?
C8 C6 C7 109.2(2) . . ?
C5 C6 C7 109.2(2) . . ?
C13 C6 C7 109.4(2) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 C9 120.0(3) . . ?
N2 C8 C6 117.8(2) . . ?
C9 C8 C6 122.2(2) . . ?
C10 C9 C8 120.9(3) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C11 C10 C9 118.1(3) . . ?
C11 C10 H10 120.9 . . ?
C9 C10 H10 120.9 . . ?
C19 C10A C20 117.8(3) . . ?
C19 C10A H10A 121.1 . . ?
C20 C10A H10A 121.1 . . ?
C10 C11 C12 119.3(3) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
N2 C12 C11 122.9(3) . . ?
N2 C12 H12 118.6 . . ?
C11 C12 H12 118.6 . . ?
N3 C13 C14 120.2(2) . . ?
N3 C13 C6 118.1(2) . . ?
C14 C13 C6 121.8(2) . . ?
C15 C14 C13 119.5(2) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C14 C15 C16 120.2(3) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C17 118.7(2) . . ?
C15 C16 H16 120.7 . . ?
C17 C16 H16 120.7 . . ?
N3 C17 C16 121.2(2) . . ?
N3 C17 C22 117.7(2) . . ?
C16 C17 C22 121.1(2) . . ?
N4 C18 C19 122.6(3) . . ?
N4 C18 H18 118.7 . . ?
C19 C18 H18 118.7 . . ?
C10A C19 C18 119.8(3) . . ?
C10A C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C10A C20 C21 121.3(3) . . ?
C10A C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
N4 C21 C20 119.9(3) . . ?
N4 C21 C22 117.5(2) . . ?
C20 C21 C22 122.5(2) . . ?
C23 C22 C24 109.5(2) . . ?
C23 C22 C21 108.8(2) . . ?
C24 C22 C21 108.7(2) . . ?
C23 C22 C17 109.6(2) . . ?
C24 C22 C17 110.2(2) . . ?
C21 C22 C17 110.2(2) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N6 C24 C25 120.2(2) . . ?
N6 C24 C22 117.3(2) . . ?
C25 C24 C22 122.4(2) . . ?
C26 C25 C24 120.5(2) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C27 C26 C25 118.9(3) . . ?
C27 C26 H26 120.6 . . ?
C25 C26 H26 120.6 . . ?
C26 C27 C28 118.1(3) . . ?
C26 C27 H27 120.9 . . ?
C28 C27 H27 120.9 . . ?
N6 C28 C27 124.0(2) . . ?
N6 C28 H28 118.0 . . ?
C27 C28 H28 118.0 . . ?
F3 C29 F1 108.0(2) . . ?
F3 C29 F2 107.6(2) . . ?
F1 C29 F2 107.0(2) . . ?
F3 C29 S1 112.12(18) . . ?
F1 C29 S1 111.22(18) . . ?
F2 C29 S1 110.72(18) . . ?
F4 C30 F6 107.4(3) . . ?
F4 C30 F5 108.1(3) . . ?
F6 C30 F5 107.0(2) . . ?
F4 C30 S2 112.1(2) . . ?
F6 C30 S2 111.5(2) . . ?
F5 C30 S2 110.6(2) . . ?
C1 N1 C5 118.3(2) . . ?
C1 N1 Co1 121.95(18) . . ?
C5 N1 Co1 119.68(17) . . ?
C12 N2 C8 118.7(2) . . ?
C12 N2 Co1 121.26(17) . . ?
C8 N2 Co1 119.97(18) . . ?
C17 N3 C13 120.3(2) . . ?
C17 N3 Co1 119.74(16) . . ?
C13 N3 Co1 119.82(17) . . ?
C18 N4 C21 118.2(2) . . ?
C18 N4 Co1 122.85(17) . . ?
C21 N4 Co1 118.67(17) . . ?
C28 N6 C24 118.3(2) . . ?
C28 N6 Co1 121.56(17) . . ?
C24 N6 Co1 119.99(17) . . ?
Co1 O1 H1A 122(2) . . ?
Co1 O1 H1B 122(2) . . ?
H1A O1 H1B 111(3) . . ?
O2 S1 O3 116.61(13) . . ?
O2 S1 O4 114.53(12) . . ?
O3 S1 O4 113.47(11) . . ?
O2 S1 C29 104.72(12) . . ?
O3 S1 C29 102.17(12) . . ?
O4 S1 C29 102.97(12) . . ?
O6 S2 O7 116.74(17) . . ?
O6 S2 O5 113.02(14) . . ?
O7 S2 O5 114.22(14) . . ?
O6 S2 C30 104.62(15) . . ?
O7 S2 C30 103.82(14) . . ?
O5 S2 C30 102.26(12) . . ?
O1 Co1 N3 178.43(8) . . ?
O1 Co1 N2 93.09(8) . . ?
N3 Co1 N2 86.83(8) . . ?
O1 Co1 N6 92.63(8) . . ?
N3 Co1 N6 87.40(8) . . ?
N2 Co1 N6 173.87(8) . . ?
O1 Co1 N4 90.31(8) . . ?
N3 Co1 N4 88.15(8) . . ?
N2 Co1 N4 96.71(8) . . ?
N6 Co1 N4 81.04(8) . . ?
O1 Co1 N1 94.48(8) . . ?
N3 Co1 N1 87.06(8) . . ?
N2 Co1 N1 81.86(8) . . ?
N6 Co1 N1 99.90(8) . . ?
N4 Co1 N1 175.07(8) . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.427
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.069

####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1060292'
_audit_update_record             
;
2015-04-18 deposited with the CCDC.
2015-06-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            jwj284
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H35 F6 N7 O12 S2 Zn'
_chemical_formula_weight         917.13

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'
F F 0.0171 0.0103 '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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.0156(7)
_cell_length_b                   12.7488(7)
_cell_length_c                   22.3963(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.2940(10)
_cell_angle_gamma                90.00
_cell_volume                     3713.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9699
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      25.36

_exptl_crystal_description       shards
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1880
_exptl_absorpt_coefficient_mu    0.874
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8046
_exptl_absorpt_correction_T_max  0.8728
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-I CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_reflns_number            47268
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_av_sigmaI/netI    0.0118
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.78
_diffrn_reflns_theta_max         25.37
_reflns_number_total             6813
_reflns_number_gt                6473
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SHELXS-97
_computing_structure_refinement  SHELXL-97
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0534P)²+7.0230P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6813
_refine_ls_number_parameters     575
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0400
_refine_ls_wR_factor_ref         0.1081
_refine_ls_wR_factor_gt          0.1066
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5831(2) 0.2791(2) 0.63377(12) 0.0240(5) Uani 1 1 d . . .
H1 H 0.6074 0.2582 0.6725 0.029 Uiso 1 1 calc R . .
C2 C 0.4983(2) 0.3441(2) 0.62883(13) 0.0282(6) Uani 1 1 d . . .
H2 H 0.4649 0.3675 0.6634 0.034 Uiso 1 1 calc R . .
C3 C 0.4634(2) 0.3739(2) 0.57271(14) 0.0302(6) Uani 1 1 d . . .
H3 H 0.4056 0.4190 0.5678 0.036 Uiso 1 1 calc R . .
C4 C 0.5135(2) 0.3376(2) 0.52330(13) 0.0259(6) Uani 1 1 d . . .
H4 H 0.4900 0.3575 0.4842 0.031 Uiso 1 1 calc R . .
C5 C 0.59841(19) 0.2719(2) 0.53115(12) 0.0209(5) Uani 1 1 d . . .
C6 C 0.65627(19) 0.2274(2) 0.47750(11) 0.0217(5) Uani 1 1 d . . .
C7 C 0.6032(2) 0.2650(2) 0.41903(12) 0.0279(6) Uani 1 1 d . . .
H7A H 0.5325 0.2386 0.4164 0.042 Uiso 1 1 calc R . .
H7B H 0.6409 0.2386 0.3851 0.042 Uiso 1 1 calc R . .
H7C H 0.6024 0.3418 0.4182 0.042 Uiso 1 1 calc R . .
C8 C 0.65294(18) 0.1055(2) 0.47916(12) 0.0220(5) Uani 1 1 d . . .
C9 C 0.6096(2) 0.0468(2) 0.43215(12) 0.0277(6) Uani 1 1 d . . .
H9 H 0.5838 0.0808 0.3969 0.033 Uiso 1 1 calc R . .
C10 C 0.6044(2) -0.0619(2) 0.43715(14) 0.0325(7) Uani 1 1 d . . .
H10 H 0.5762 -0.1026 0.4050 0.039 Uiso 1 1 calc R . .
C11 C 0.6401(2) -0.1097(2) 0.48873(14) 0.0308(6) Uani 1 1 d . . .
H11 H 0.6365 -0.1837 0.4933 0.037 Uiso 1 1 calc R . .
C12 C 0.6811(2) -0.0475(2) 0.53357(13) 0.0261(6) Uani 1 1 d . . .
H12 H 0.7047 -0.0799 0.5698 0.031 Uiso 1 1 calc R . .
C13 C 0.76846(19) 0.2694(2) 0.48170(11) 0.0198(5) Uani 1 1 d . . .
C14 C 0.8042(2) 0.3372(2) 0.43841(12) 0.0252(6) Uani 1 1 d . . .
H14 H 0.7614 0.3558 0.4047 0.030 Uiso 1 1 calc R . .
C15 C 0.9026(2) 0.3771(2) 0.44503(12) 0.0259(6) Uani 1 1 d . . .
H15 H 0.9275 0.4242 0.4161 0.031 Uiso 1 1 calc R . .
C16 C 0.9648(2) 0.34847(19) 0.49360(12) 0.0217(5) Uani 1 1 d . . .
H16 H 1.0324 0.3758 0.4987 0.026 Uiso 1 1 calc R . .
C17 C 0.92627(18) 0.27879(19) 0.53493(11) 0.0180(5) Uani 1 1 d . . .
C18 C 0.9236(2) -0.0420(2) 0.59478(12) 0.0250(6) Uani 1 1 d . . .
H18 H 0.8658 -0.0831 0.6045 0.030 Uiso 1 1 calc R . .
C19 C 1.0139(2) -0.0915(2) 0.58065(12) 0.0290(6) Uani 1 1 d . . .
H19 H 1.0164 -0.1660 0.5811 0.035 Uiso 1 1 calc R . .
C20 C 1.0899(2) 0.0662(2) 0.56918(11) 0.0253(6) Uani 1 1 d . . .
H20 H 1.1485 0.1069 0.5604 0.030 Uiso 1 1 calc R . .
C21 C 1.00039(19) 0.1180(2) 0.58437(10) 0.0191(5) Uani 1 1 d . . .
C22 C 0.99451(18) 0.2388(2) 0.58840(11) 0.0189(5) Uani 1 1 d . . .
C23 C 1.10349(19) 0.2850(2) 0.58524(12) 0.0255(6) Uani 1 1 d . . .
H23A H 1.1322 0.2667 0.5468 0.038 Uiso 1 1 calc R . .
H23B H 1.1474 0.2562 0.6178 0.038 Uiso 1 1 calc R . .
H23C H 1.1002 0.3615 0.5891 0.038 Uiso 1 1 calc R . .
C24 C 0.94918(19) 0.27001(19) 0.64880(11) 0.0198(5) Uani 1 1 d . . .
C25 C 1.0041(2) 0.3307(2) 0.69077(12) 0.0276(6) Uani 1 1 d . . .
H25 H 1.0711 0.3538 0.6818 0.033 Uiso 1 1 calc R . .
C26 C 0.8739(2) 0.3205(2) 0.75534(12) 0.0268(6) Uani 1 1 d . . .
H26 H 0.8455 0.3360 0.7927 0.032 Uiso 1 1 calc R . .
C27 C 0.8185(2) 0.2596(2) 0.71460(12) 0.0238(5) Uani 1 1 d . . .
H27 H 0.7532 0.2334 0.7248 0.029 Uiso 1 1 calc R . .
C28 C 1.1916(3) 0.0123(4) 0.72178(15) 0.0526(10) Uani 1 1 d . . .
N1 N 0.63288(16) 0.24428(16) 0.58635(9) 0.0198(4) Uani 1 1 d . . .
N2 N 0.68966(16) 0.05752(17) 0.52876(10) 0.0212(4) Uani 1 1 d . . .
N3 N 0.82924(15) 0.24156(16) 0.52901(9) 0.0174(4) Uani 1 1 d . . .
N4 N 0.91580(16) 0.06247(16) 0.59515(9) 0.0203(4) Uani 1 1 d . . .
N5 N 1.09710(19) -0.0386(2) 0.56642(10) 0.0303(5) Uani 1 1 d . . .
N6 N 0.85455(16) 0.23668(16) 0.66115(9) 0.0194(4) Uani 1 1 d . . .
N7 N 0.9660(2) 0.35781(19) 0.74340(11) 0.0318(6) Uani 1 1 d . . .
O1 O 0.71179(14) 0.05012(15) 0.66203(8) 0.0272(4) Uani 1 1 d D . .
O2 O 1.23312(16) -0.13039(17) 0.79902(11) 0.0383(5) Uani 1 1 d . . .
O3 O 1.15804(16) 0.03107(17) 0.83303(9) 0.0347(5) Uani 1 1 d . . .
O4 O 1.33525(15) 0.02882(16) 0.80446(9) 0.0322(4) Uani 1 1 d . . .
O8 O 0.84111(19) -0.0340(2) 0.73843(11) 0.0543(7) Uani 1 1 d D . .
O9 O 0.9138(3) -0.2264(3) 0.71446(13) 0.0730(9) Uani 1 1 d D . .
O10 O 0.95889(18) 0.1056(2) 0.80087(11) 0.0491(6) Uani 1 1 d D . .
O11 O 0.51525(16) 0.05075(18) 0.69293(11) 0.0423(6) Uani 1 1 d D . .
F1 F 1.09708(15) -0.0246(2) 0.71000(8) 0.0540(6) Uani 1 1 d . . .
F2 F 1.25382(18) -0.0290(3) 0.68318(10) 0.1042(13) Uani 1 1 d . . .
F3 F 1.1876(2) 0.1156(3) 0.71286(13) 0.0890(10) Uani 1 1 d . . .
S1 S 1.23434(5) -0.01796(5) 0.79797(3) 0.02499(16) Uani 1 1 d . . .
Zn1 Zn 0.76589(2) 0.14570(2) 0.596880(12) 0.01754(10) Uani 1 1 d . . .
C29A C 0.7954(3) 0.5366(3) 0.6179(2) 0.0313(9) Uani 0.764(4) 1 d P A 1
O5A O 0.6544(11) 0.6873(10) 0.6046(7) 0.0485(17) Uani 0.764(4) 1 d P A 1
O7A O 0.7483(3) 0.6269(3) 0.51802(13) 0.0489(9) Uani 0.764(4) 1 d P A 1
O6A O 0.8384(2) 0.7285(2) 0.59549(16) 0.0351(7) Uani 0.764(4) 1 d P A 1
F4A F 0.8826(7) 0.5019(5) 0.5944(4) 0.0515(13) Uani 0.764(4) 1 d P A 1
F5A F 0.7304(5) 0.4599(4) 0.6136(2) 0.0571(11) Uani 0.764(4) 1 d P A 1
F6A F 0.8072(2) 0.5524(2) 0.67679(11) 0.0495(8) Uani 0.764(4) 1 d P A 1
S2A S 0.75473(9) 0.65792(11) 0.58076(9) 0.0253(3) Uani 0.764(4) 1 d P A 1
S2B S 0.7556(4) 0.6707(4) 0.6075(3) 0.0318(11) Uani 0.236(4) 1 d P A 2
F4B F 0.887(3) 0.521(2) 0.6070(14) 0.0515(13) Uani 0.236(4) 1 d P A 2
F5B F 0.7141(18) 0.4736(17) 0.5964(9) 0.0571(11) Uani 0.236(4) 1 d P A 2
F6B F 0.7577(11) 0.5243(10) 0.5236(6) 0.098(5) Uani 0.236(4) 1 d P A 2
O5B O 0.664(4) 0.670(4) 0.597(2) 0.0485(17) Uani 0.236(4) 1 d P A 2
O6B O 0.8177(8) 0.7284(8) 0.5656(5) 0.0351(7) Uani 0.236(4) 1 d P A 2
O7B O 0.7856(11) 0.6716(15) 0.6665(6) 0.095(6) Uani 0.236(4) 1 d P A 2
C29B C 0.7742(13) 0.5388(12) 0.5809(10) 0.047(4) Uani 0.236(4) 1 d P A 2
O12A O 0.4022(2) 0.2089(2) 0.74856(15) 0.0355(10) Uani 0.673(7) 1 d P B 1
O12B O 0.3501(8) 0.2545(7) 0.8041(4) 0.066(3) Uani 0.327(7) 1 d P B 2
H1A H 0.6470 0.0503 0.6722 0.050 Uiso 1 1 d D . .
H1B H 0.7557 0.0221 0.6906 0.050 Uiso 1 1 d D . .
H8A H 0.8791 -0.0943 0.7344 0.050 Uiso 1 1 d D . .
H8B H 0.8686 0.0224 0.7597 0.050 Uiso 1 1 d D . .
H9A H 0.8949 -0.2512 0.6723 0.050 Uiso 1 1 d D . .
H9B H 0.9770 -0.2566 0.7231 0.050 Uiso 1 1 d D . .
H10A H 0.9284 0.1246 0.8361 0.050 Uiso 1 1 d D . .
H10B H 1.0282 0.0821 0.8151 0.050 Uiso 1 1 d D . .
H11A H 0.4770 0.1059 0.7122 0.050 Uiso 1 1 d D . .
H11B H 0.5008 -0.0073 0.7101 0.050 Uiso 1 1 d D . .
H12A H 0.3463 0.2477 0.7299 0.050 Uiso 1 1 d . . .
H12B H 0.3679 0.1590 0.7698 0.050 Uiso 1 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.342(3) . ?
C1 C2 1.381(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.373(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.386(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.392(4) . ?
C4 H4 0.9500 . ?
C5 N1 1.345(3) . ?
C5 C6 1.551(3) . ?
C6 C7 1.532(4) . ?
C6 C8 1.555(4) . ?
C6 C13 1.555(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 N2 1.340(4) . ?
C8 C9 1.392(4) . ?
C9 C10 1.392(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.371(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.372(4) . ?
C11 H11 0.9500 . ?
C12 N2 1.348(3) . ?
C12 H12 0.9500 . ?
C13 N3 1.344(3) . ?
C13 C14 1.393(4) . ?
C14 C15 1.379(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.379(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.391(4) . ?
C16 H16 0.9500 . ?
C17 N3 1.351(3) . ?
C17 C22 1.549(3) . ?
C18 N4 1.335(3) . ?
C18 C19 1.382(4) . ?
C18 H18 0.9500 . ?
C19 N5 1.326(4) . ?
C19 H19 0.9500 . ?
C20 N5 1.340(4) . ?
C20 C21 1.393(4) . ?
C20 H20 0.9500 . ?
C21 N4 1.339(3) . ?
C21 C22 1.545(3) . ?
C22 C23 1.540(3) . ?
C22 C24 1.549(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 N6 1.342(3) . ?
C24 C25 1.392(4) . ?
C25 N7 1.342(4) . ?
C25 H25 0.9500 . ?
C26 N7 1.327(4) . ?
C26 C27 1.379(4) . ?
C26 H26 0.9500 . ?
C27 N6 1.336(3) . ?
C27 H27 0.9500 . ?
C28 F2 1.318(5) . ?
C28 F3 1.333(5) . ?
C28 F1 1.333(4) . ?
C28 S1 1.815(3) . ?
N1 Zn1 2.145(2) . ?
N2 Zn1 2.111(2) . ?
N3 Zn1 2.141(2) . ?
N4 Zn1 2.223(2) . ?
N6 Zn1 2.148(2) . ?
O1 Zn1 2.0474(18) . ?
O1 H1A 0.8823(18) . ?
O1 H1B 0.9135(19) . ?
O2 S1 1.434(2) . ?
O3 S1 1.434(2) . ?
O4 S1 1.444(2) . ?
O8 H8A 0.920(3) . ?
O8 H8B 0.926(3) . ?
O9 H9A 1.016(3) . ?
O9 H9B 0.922(4) . ?
O10 H10A 0.929(2) . ?
O10 H10B 0.991(2) . ?
O11 H11A 0.973(2) . ?
O11 H11B 0.858(2) . ?
C29A F5A 1.294(7) . ?
C29A F6A 1.337(6) . ?
C29A F4A 1.345(9) . ?
C29A S2A 1.824(5) . ?
O5A S2A 1.479(10) . ?
O7A S2A 1.459(4) . ?
O6A S2A 1.441(3) . ?
S2B O5B 1.21(6) . ?
S2B O7B 1.362(14) . ?
S2B O6B 1.462(13) . ?
S2B C29B 1.803(18) . ?
F4B C29B 1.58(4) . ?
F5B C29B 1.20(3) . ?
F6B C29B 1.31(3) . ?
O12A H12A 0.961(3) . ?
O12A H12B 0.920(3) . ?
O12B H12B 1.464(10) . ?

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
N1 C1 C2 123.0(3) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C3 C2 C1 118.3(3) . . ?
C3 C2 H2 120.9 . . ?
C1 C2 H2 120.9 . . ?
C2 C3 C4 119.3(3) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C3 C4 C5 119.8(3) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
N1 C5 C4 120.5(2) . . ?
N1 C5 C6 117.5(2) . . ?
C4 C5 C6 122.0(2) . . ?
C7 C6 C5 109.4(2) . . ?
C7 C6 C8 108.7(2) . . ?
C5 C6 C8 109.4(2) . . ?
C7 C6 C13 109.5(2) . . ?
C5 C6 C13 108.1(2) . . ?
C8 C6 C13 111.7(2) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 C9 120.1(2) . . ?
N2 C8 C6 117.9(2) . . ?
C9 C8 C6 122.0(2) . . ?
C10 C9 C8 119.6(3) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C11 C10 C9 119.6(3) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C11 C12 117.9(3) . . ?
C10 C11 H11 121.0 . . ?
C12 C11 H11 121.0 . . ?
N2 C12 C11 123.2(3) . . ?
N2 C12 H12 118.4 . . ?
C11 C12 H12 118.4 . . ?
N3 C13 C14 120.7(2) . . ?
N3 C13 C6 118.6(2) . . ?
C14 C13 C6 120.7(2) . . ?
C15 C14 C13 119.2(2) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C16 C15 C14 120.0(2) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 118.6(2) . . ?
C15 C16 H16 120.7 . . ?
C17 C16 H16 120.7 . . ?
N3 C17 C16 121.3(2) . . ?
N3 C17 C22 117.7(2) . . ?
C16 C17 C22 121.0(2) . . ?
N4 C18 C19 121.5(3) . . ?
N4 C18 H18 119.2 . . ?
C19 C18 H18 119.2 . . ?
N5 C19 C18 122.2(3) . . ?
N5 C19 H19 118.9 . . ?
C18 C19 H19 118.9 . . ?
N5 C20 C21 123.0(3) . . ?
N5 C20 H20 118.5 . . ?
C21 C20 H20 118.5 . . ?
N4 C21 C20 119.7(2) . . ?
N4 C21 C22 118.3(2) . . ?
C20 C21 C22 122.1(2) . . ?
C23 C22 C21 109.3(2) . . ?
C23 C22 C17 109.8(2) . . ?
C21 C22 C17 108.16(19) . . ?
C23 C22 C24 109.0(2) . . ?
C21 C22 C24 109.20(19) . . ?
C17 C22 C24 111.3(2) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N6 C24 C25 119.1(2) . . ?
N6 C24 C22 118.9(2) . . ?
C25 C24 C22 122.0(2) . . ?
N7 C25 C24 122.6(3) . . ?
N7 C25 H25 118.7 . . ?
C24 C25 H25 118.7 . . ?
N7 C26 C27 121.4(2) . . ?
N7 C26 H26 119.3 . . ?
C27 C26 H26 119.3 . . ?
N6 C27 C26 121.5(2) . . ?
N6 C27 H27 119.2 . . ?
C26 C27 H27 119.2 . . ?
F2 C28 F3 108.5(4) . . ?
F2 C28 F1 108.4(3) . . ?
F3 C28 F1 106.8(3) . . ?
F2 C28 S1 111.0(3) . . ?
F3 C28 S1 111.1(3) . . ?
F1 C28 S1 110.9(2) . . ?
C1 N1 C5 119.1(2) . . ?
C1 N1 Zn1 121.34(18) . . ?
C5 N1 Zn1 119.51(17) . . ?
C8 N2 C12 119.5(2) . . ?
C8 N2 Zn1 119.85(17) . . ?
C12 N2 Zn1 120.59(19) . . ?
C13 N3 C17 120.2(2) . . ?
C13 N3 Zn1 118.63(16) . . ?
C17 N3 Zn1 121.07(16) . . ?
C18 N4 C21 117.6(2) . . ?
C18 N4 Zn1 122.90(18) . . ?
C21 N4 Zn1 118.66(17) . . ?
C19 N5 C20 115.9(2) . . ?
C27 N6 C24 118.3(2) . . ?
C27 N6 Zn1 121.33(17) . . ?
C24 N6 Zn1 120.37(16) . . ?
C26 N7 C25 116.9(2) . . ?
Zn1 O1 H1A 122.82(16) . . ?
Zn1 O1 H1B 120.57(14) . . ?
H1A O1 H1B 113.44(19) . . ?
H8A O8 H8B 120.0(3) . . ?
H9A O9 H9B 104.2(3) . . ?
H10A O10 H10B 102.7(2) . . ?
H11A O11 H11B 107.4(2) . . ?
O2 S1 O3 114.74(14) . . ?
O2 S1 O4 114.94(13) . . ?
O3 S1 O4 114.32(13) . . ?
O2 S1 C28 102.99(18) . . ?
O3 S1 C28 103.24(16) . . ?
O4 S1 C28 104.50(15) . . ?
O1 Zn1 N2 91.89(8) . . ?
O1 Zn1 N3 177.25(8) . . ?
N2 Zn1 N3 88.51(8) . . ?
O1 Zn1 N1 97.36(8) . . ?
N2 Zn1 N1 83.03(8) . . ?
N3 Zn1 N1 85.39(8) . . ?
O1 Zn1 N6 91.99(8) . . ?
N2 Zn1 N6 174.99(8) . . ?
N3 Zn1 N6 87.46(8) . . ?
N1 Zn1 N6 99.61(8) . . ?
O1 Zn1 N4 93.18(8) . . ?
N2 Zn1 N4 96.93(8) . . ?
N3 Zn1 N4 84.08(8) . . ?
N1 Zn1 N4 169.46(8) . . ?
N6 Zn1 N4 79.69(8) . . ?
F5A C29A F6A 103.7(4) . . ?
F5A C29A F4A 106.3(5) . . ?
F6A C29A F4A 111.7(5) . . ?
F5A C29A S2A 115.4(4) . . ?
F6A C29A S2A 110.0(3) . . ?
F4A C29A S2A 109.6(5) . . ?
O6A S2A O7A 113.8(2) . . ?
O6A S2A O5A 115.4(6) . . ?
O7A S2A O5A 113.5(7) . . ?
O6A S2A C29A 102.9(2) . . ?
O7A S2A C29A 102.4(3) . . ?
O5A S2A C29A 107.1(6) . . ?
O5B S2B O7B 115(3) . . ?
O5B S2B O6B 117(3) . . ?
O7B S2B O6B 118.2(11) . . ?
O5B S2B C29B 94(2) . . ?
O7B S2B C29B 106.9(11) . . ?
O6B S2B C29B 99.9(8) . . ?
F5B C29B F6B 95.9(18) . . ?
F5B C29B F4B 114(2) . . ?
F6B C29B F4B 117.2(17) . . ?
F5B C29B S2B 116.9(18) . . ?
F6B C29B S2B 115.9(14) . . ?
F4B C29B S2B 98.3(13) . . ?
H12A O12A H12B 101.9(3) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.860
_refine_diff_density_min         -0.796
_refine_diff_density_rms         0.078

####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1060293'
_audit_update_record             
;
2015-04-18 deposited with the CCDC.
2015-06-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            jwj273
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H42 Co F6 N6 O11 S2'
_chemical_formula_weight         971.81

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'
F F 0.0171 0.0103 '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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.4657(11)
_cell_length_b                   15.6171(14)
_cell_length_c                   21.3160(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.0470(10)
_cell_angle_gamma                90.00
_cell_volume                     4149.1(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9826
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      25.34

_exptl_crystal_description       plates
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2004
_exptl_absorpt_coefficient_mu    0.607
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8780
_exptl_absorpt_correction_T_max  0.9144
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-I CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_reflns_number            91857
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0115
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.62
_diffrn_reflns_theta_max         25.35
_reflns_number_total             7577
_reflns_number_gt                7135
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SIR-97
_computing_structure_refinement  SHELXL-97
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0322P)²+3.8811P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7577
_refine_ls_number_parameters     638
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0288
_refine_ls_wR_factor_ref         0.0737
_refine_ls_wR_factor_gt          0.0723
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
H1A H 0.5231(18) 0.0534(12) 0.2358(11) 0.039(6) Uiso 1 1 d D . .
H1B H 0.5109(18) 0.1399(13) 0.2329(12) 0.046(7) Uiso 1 1 d D . .
H10A H 0.4041(18) 0.2389(14) 0.2764(8) 0.034(6) Uiso 1 1 d D . .
H10B H 0.341(2) 0.187(3) 0.238(2) 0.147(19) Uiso 1 1 d D . .
H11A H 0.3593 0.3630 0.3343 -0.0361(18) Uiso 1 1 d . . .
H11B H 0.3214 0.2761 0.3753 0.154(19) Uiso 1 1 d . . .
C4 C 0.59435(13) -0.13062(11) 0.04837(7) 0.0182(3) Uani 1 1 d . . .
H015 H 0.6371 -0.1744 0.0306 0.022 Uiso 1 1 calc R . .
C5 C 0.64299(12) -0.05979(10) 0.07635(7) 0.0140(3) Uani 1 1 d . . .
C15 C 0.86881(13) 0.18664(11) 0.00667(8) 0.0201(3) Uani 1 1 d . . .
H020 H 0.8940 0.2403 -0.0081 0.024 Uiso 1 1 calc R . .
C24 C 0.64747(13) 0.27774(10) 0.08589(7) 0.0159(3) Uani 1 1 d . . .
C13 C 0.79983(12) 0.03651(10) 0.05229(7) 0.0142(3) Uani 1 1 d . . .
C12 C 0.77906(13) -0.00441(10) 0.25136(8) 0.0192(3) Uani 1 1 d . . .
H023 H 0.7406 0.0305 0.2797 0.023 Uiso 1 1 calc R . .
C1 C 0.47602(13) -0.00491(11) 0.10041(8) 0.0196(3) Uani 1 1 d . . .
H024 H 0.4345 0.0390 0.1189 0.023 Uiso 1 1 calc R . .
C28 C 0.47835(13) 0.22248(11) 0.10331(8) 0.0196(3) Uani 1 1 d . . .
H025 H 0.4348 0.1779 0.1193 0.024 Uiso 1 1 calc R . .
C2 C 0.42287(13) -0.07332(11) 0.07301(8) 0.0210(3) Uani 1 1 d . . .
H026 H 0.3467 -0.0763 0.0724 0.025 Uiso 1 1 calc R . .
C7 C 0.81919(13) -0.12322(11) 0.04381(8) 0.0197(3) Uani 1 1 d . . .
H02A H 0.7920 -0.1232 0.0004 0.029 Uiso 1 1 calc R . .
H02B H 0.8020 -0.1780 0.0636 0.029 Uiso 1 1 calc R . .
H02C H 0.8972 -0.1152 0.0442 0.029 Uiso 1 1 calc R . .
C21 C 0.79740(12) 0.26338(10) 0.16498(7) 0.0147(3) Uani 1 1 d . . .
C18 C 0.82341(13) 0.26228(11) 0.29354(8) 0.0200(3) Uani 1 1 d . . .
H030 H 0.8297 0.2613 0.3380 0.024 Uiso 1 1 calc R . .
C8 C 0.80422(12) -0.05262(10) 0.14999(7) 0.0156(3) Uani 1 1 d . . .
C22 C 0.77057(12) 0.26737(10) 0.09377(7) 0.0154(3) Uani 1 1 d . . .
C16 C 0.80462(12) 0.18501(10) 0.05987(7) 0.0146(3) Uani 1 1 d . . .
C10 C 0.91408(15) -0.10824(11) 0.23428(9) 0.0262(4) Uani 1 1 d . . .
H034 H 0.9709 -0.1439 0.2491 0.031 Uiso 1 1 calc R . .
C17 C 0.75717(13) 0.20529(10) 0.26196(7) 0.0182(3) Uani 1 1 d . . .
H035 H 0.7179 0.1650 0.2858 0.022 Uiso 1 1 calc R . .
C3 C 0.48346(14) -0.13731(11) 0.04649(8) 0.0209(3) Uani 1 1 d . . .
H036 H 0.4496 -0.1853 0.0272 0.025 Uiso 1 1 calc R . .
C14 C 0.86145(13) 0.04154(11) -0.00134(8) 0.0186(3) Uani 1 1 d . . .
H038 H 0.8796 -0.0098 -0.0225 0.022 Uiso 1 1 calc R . .
C6 C 0.76641(12) -0.04980(10) 0.08031(7) 0.0152(3) Uani 1 1 d . . .
C11 C 0.85870(14) -0.05736(11) 0.27525(8) 0.0237(4) Uani 1 1 d . . .
H040 H 0.8748 -0.0586 0.3190 0.028 Uiso 1 1 calc R . .
C23 C 0.82795(14) 0.34453(10) 0.06447(8) 0.0199(3) Uani 1 1 d . . .
H04A H 0.9058 0.3371 0.0690 0.030 Uiso 1 1 calc R . .
H04B H 0.8063 0.3971 0.0859 0.030 Uiso 1 1 calc R . .
H04C H 0.8083 0.3485 0.0198 0.030 Uiso 1 1 calc R . .
C27 C 0.42838(14) 0.29295(12) 0.07657(8) 0.0231(4) Uani 1 1 d . . .
H042 H 0.3523 0.2966 0.0741 0.028 Uiso 1 1 calc R . .
C29 C 0.61944(15) 0.13546(12) 0.47370(9) 0.0281(4) Uani 1 1 d . . .
C26 C 0.49149(15) 0.35764(11) 0.05358(8) 0.0246(4) Uani 1 1 d . . .
H044 H 0.4595 0.4066 0.0345 0.030 Uiso 1 1 calc R . .
C32 C 0.37664(15) -0.04010(12) 0.30306(9) 0.0287(4) Uani 1 1 d . . .
C25 C 0.60227(14) 0.35058(11) 0.05852(8) 0.0205(3) Uani 1 1 d . . .
H046 H 0.6469 0.3950 0.0434 0.025 Uiso 1 1 calc R . .
C19 C 0.88023(13) 0.32058(11) 0.25872(8) 0.0204(3) Uani 1 1 d . . .
H048 H 0.9283 0.3595 0.2788 0.025 Uiso 1 1 calc R . .
C20 C 0.86639(13) 0.32171(10) 0.19394(8) 0.0178(3) Uani 1 1 d . . .
H050 H 0.9040 0.3623 0.1695 0.021 Uiso 1 1 calc R . .
C9 C 0.88571(14) -0.10675(11) 0.17082(8) 0.0220(4) Uani 1 1 d . . .
H051 H 0.9218 -0.1425 0.1420 0.026 Uiso 1 1 calc R . .
C33 C 0.28575(19) -0.10172(15) 0.30921(12) 0.0462(6) Uani 1 1 d . . .
H05A H 0.2197 -0.0701 0.3179 0.069 Uiso 1 1 calc R . .
H05B H 0.3014 -0.1415 0.3438 0.069 Uiso 1 1 calc R . .
H05C H 0.2766 -0.1340 0.2700 0.069 Uiso 1 1 calc R . .
C31 C 0.3958(2) 0.02291(18) 0.35464(11) 0.0518(6) Uani 1 1 d . . .
H05D H 0.4681 0.0469 0.3513 0.078 Uiso 1 1 calc R . .
H05E H 0.3890 -0.0059 0.3952 0.078 Uiso 1 1 calc R . .
H05F H 0.3428 0.0691 0.3513 0.078 Uiso 1 1 calc R . .
N2 N 0.75335(10) 0.00013(8) 0.18992(6) 0.0152(3) Uani 1 1 d . . .
N1 N 0.58332(10) 0.00278(8) 0.10224(6) 0.0155(3) Uani 1 1 d . . .
N3 N 0.77081(10) 0.10913(8) 0.08145(6) 0.0127(3) Uani 1 1 d . . .
N4 N 0.89583(12) 0.11590(10) -0.02401(7) 0.0228(3) Uani 1 1 d . . .
N5 N 0.74547(10) 0.20402(8) 0.19906(6) 0.0151(3) Uani 1 1 d . . .
N6 N 0.58560(10) 0.21381(8) 0.10777(6) 0.0155(3) Uani 1 1 d . . .
O2 O 0.71153(13) 0.05477(9) 0.38508(6) 0.0355(3) Uani 1 1 d . . .
O4 O 0.80628(10) 0.17478(8) 0.43403(6) 0.0267(3) Uani 1 1 d . . .
O3 O 0.78579(11) 0.04098(8) 0.49096(6) 0.0318(3) Uani 1 1 d . . .
O8 O 0.43375(10) -0.04169(8) 0.25728(7) 0.0316(3) Uani 1 1 d . . .
F1 F 0.56732(9) 0.18617(7) 0.43328(7) 0.0432(3) Uani 1 1 d . . .
F2 F 0.63582(11) 0.18086(8) 0.52623(6) 0.0455(3) Uani 1 1 d . . .
F3 F 0.55431(10) 0.07079(8) 0.48757(7) 0.0447(3) Uani 1 1 d . . .
S1 S 0.74576(3) 0.09696(3) 0.442208(19) 0.01906(10) Uani 1 1 d . . .
O9 O 0.27758(13) 0.69456(11) 0.08483(7) 0.0464(4) Uani 1 1 d . . .
C35 C 0.35314(16) 0.67263(14) 0.11786(9) 0.0318(4) Uani 1 1 d . . .
C34 C 0.3930(2) 0.72999(16) 0.16902(11) 0.0494(6) Uani 1 1 d . . .
H07A H 0.3593 0.7864 0.1646 0.074 Uiso 1 1 calc R . .
H07B H 0.4710 0.7360 0.1664 0.074 Uiso 1 1 calc R . .
H07C H 0.3749 0.7053 0.2098 0.074 Uiso 1 1 calc R . .
C36 C 0.4077(2) 0.58865(17) 0.11007(12) 0.0487(6) Uani 1 1 d . . .
H07D H 0.3678 0.5541 0.0792 0.073 Uiso 1 1 calc R . .
H07E H 0.4103 0.5585 0.1504 0.073 Uiso 1 1 calc R . .
H07F H 0.4808 0.5980 0.0955 0.073 Uiso 1 1 calc R . .
Co1 Co 0.657954(16) 0.104369(13) 0.153633(9) 0.01256(6) Uani 1 1 d . . .
O1 O 0.55129(10) 0.09874(8) 0.22461(6) 0.0201(3) Uani 1 1 d D . .
O11 O 0.37255(16) 0.30052(12) 0.34720(8) 0.0564(5) Uani 1 1 d . . .
O10 O 0.40207(13) 0.21431(10) 0.24217(8) 0.0400(4) Uani 1 1 d D . .
C30 C 0.0659(7) 0.1232(6) 0.1590(3) 0.0260(11) Uani 0.838(3) 1 d P A 1
O6 O 0.16156(16) -0.02211(12) 0.16504(11) 0.0505(6) Uani 0.838(3) 1 d P A 1
O5 O 0.22637(14) 0.09303(11) 0.23207(8) 0.0344(5) Uani 0.838(3) 1 d P A 1
O7 O 0.2561(3) 0.09656(18) 0.11923(18) 0.0410(7) Uani 0.838(3) 1 d P A 1
F4 F -0.0051(3) 0.1051(2) 0.20336(17) 0.0460(9) Uani 0.838(3) 1 d P A 1
F5 F 0.0216(2) 0.1023(2) 0.10267(14) 0.0675(11) Uani 0.838(3) 1 d P A 1
F6 F 0.07996(13) 0.20670(10) 0.15934(10) 0.0445(5) Uani 0.838(3) 1 d P A 1
S2 S 0.19213(8) 0.06582(8) 0.17038(5) 0.02348(19) Uani 0.838(3) 1 d P A 1
C30A C 0.058(4) 0.119(4) 0.147(2) 0.0260(11) Uani 0.162(3) 1 d P A 2
F5A F 0.0158(10) 0.0609(9) 0.1192(7) 0.040(3) Uani 0.162(3) 1 d P A 2
F6A F 0.0560(7) 0.1893(6) 0.1168(6) 0.050(3) Uani 0.162(3) 1 d P A 2
S2A S 0.1927(5) 0.0896(4) 0.1768(3) 0.02348(19) Uani 0.162(3) 1 d P A 2
O5A O 0.1763(8) 0.0209(7) 0.2191(5) 0.051(4) Uani 0.162(3) 1 d P A 2
O6A O 0.2352(9) 0.1670(8) 0.2048(6) 0.067(4) Uani 0.162(3) 1 d P A 2
O7A O 0.2426(17) 0.0701(13) 0.1206(12) 0.0410(7) Uani 0.162(3) 1 d P A 2
F4A F -0.0023(15) 0.1272(15) 0.1940(10) 0.065(7) Uani 0.162(3) 1 d P A 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
C4 C3 1.386(2) . ?
C4 C5 1.391(2) . ?
C4 H015 0.9500 . ?
C5 N1 1.352(2) . ?
C5 C6 1.547(2) . ?
C15 N4 1.330(2) . ?
C15 C16 1.400(2) . ?
C15 H020 0.9500 . ?
C24 N6 1.350(2) . ?
C24 C25 1.393(2) . ?
C24 C22 1.549(2) . ?
C13 N3 1.346(2) . ?
C13 C14 1.391(2) . ?
C13 C6 1.535(2) . ?
C12 N2 1.345(2) . ?
C12 C11 1.382(2) . ?
C12 H023 0.9500 . ?
C1 N1 1.343(2) . ?
C1 C2 1.381(2) . ?
C1 H024 0.9500 . ?
C28 N6 1.345(2) . ?
C28 C27 1.382(2) . ?
C28 H025 0.9500 . ?
C2 C3 1.380(2) . ?
C2 H026 0.9500 . ?
C7 C6 1.540(2) . ?
C7 H02A 0.9800 . ?
C7 H02B 0.9800 . ?
C7 H02C 0.9800 . ?
C21 N5 1.350(2) . ?
C21 C20 1.390(2) . ?
C21 C22 1.550(2) . ?
C18 C19 1.379(2) . ?
C18 C17 1.381(2) . ?
C18 H030 0.9500 . ?
C8 N2 1.351(2) . ?
C8 C9 1.388(2) . ?
C8 C6 1.551(2) . ?
C22 C16 1.539(2) . ?
C22 C23 1.539(2) . ?
C16 N3 1.342(2) . ?
C10 C11 1.376(3) . ?
C10 C9 1.392(3) . ?
C10 H034 0.9500 . ?
C17 N5 1.346(2) . ?
C17 H035 0.9500 . ?
C3 H036 0.9500 . ?
C14 N4 1.332(2) . ?
C14 H038 0.9500 . ?
C11 H040 0.9500 . ?
C23 H04A 0.9800 . ?
C23 H04B 0.9800 . ?
C23 H04C 0.9800 . ?
C27 C26 1.376(3) . ?
C27 H042 0.9500 . ?
C29 F1 1.331(2) . ?
C29 F3 1.332(2) . ?
C29 F2 1.338(2) . ?
C29 S1 1.825(2) . ?
C26 C25 1.387(3) . ?
C26 H044 0.9500 . ?
C32 O8 1.219(2) . ?
C32 C31 1.491(3) . ?
C32 C33 1.494(3) . ?
C25 H046 0.9500 . ?
C19 C20 1.389(2) . ?
C19 H048 0.9500 . ?
C20 H050 0.9500 . ?
C9 H051 0.9500 . ?
C33 H05A 0.9800 . ?
C33 H05B 0.9800 . ?
C33 H05C 0.9800 . ?
C31 H05D 0.9800 . ?
C31 H05E 0.9800 . ?
C31 H05F 0.9800 . ?
N2 Co1 2.1515(13) . ?
N1 Co1 2.1320(13) . ?
N3 Co1 2.1050(13) . ?
N5 Co1 2.1240(13) . ?
N6 Co1 2.1583(13) . ?
O2 S1 1.4423(13) . ?
O4 S1 1.4428(13) . ?
O3 S1 1.4402(13) . ?
O9 C35 1.215(2) . ?
C35 C36 1.488(3) . ?
C35 C34 1.490(3) . ?
C34 H07A 0.9800 . ?
C34 H07B 0.9800 . ?
C34 H07C 0.9800 . ?
C36 H07D 0.9800 . ?
C36 H07E 0.9800 . ?
C36 H07F 0.9800 . ?
Co1 O1 2.0342(12) . ?
O1 H1A 0.829(16) . ?
O1 H1B 0.838(17) . ?
O11 H11A 1.026(2) . ?
O11 H11B 0.9617(18) . ?
O10 H10A 0.824(16) . ?
O10 H10B 0.871(19) . ?
C30 F6 1.316(9) . ?
C30 F4 1.338(9) . ?
C30 F5 1.352(6) . ?
C30 S2 1.824(8) . ?
O6 S2 1.429(2) . ?
O5 S2 1.4392(19) . ?
O7 S2 1.445(3) . ?
C30A F5A 1.20(5) . ?
C30A F4A 1.27(5) . ?
C30A F6A 1.28(6) . ?
C30A S2A 1.84(5) . ?
S2A O7A 1.39(2) . ?
S2A O5A 1.418(11) . ?
S2A O6A 1.445(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 C4 C5 119.95(15) . . ?
C3 C4 H015 120.0 . . ?
C5 C4 H015 120.0 . . ?
N1 C5 C4 120.75(14) . . ?
N1 C5 C6 117.31(13) . . ?
C4 C5 C6 121.94(14) . . ?
N4 C15 C16 122.46(15) . . ?
N4 C15 H020 118.8 . . ?
C16 C15 H020 118.8 . . ?
N6 C24 C25 121.30(15) . . ?
N6 C24 C22 117.15(13) . . ?
C25 C24 C22 121.54(14) . . ?
N3 C13 C14 119.27(14) . . ?
N3 C13 C6 118.88(13) . . ?
C14 C13 C6 121.82(14) . . ?
N2 C12 C11 123.19(16) . . ?
N2 C12 H023 118.4 . . ?
C11 C12 H023 118.4 . . ?
N1 C1 C2 123.46(15) . . ?
N1 C1 H024 118.3 . . ?
C2 C1 H024 118.3 . . ?
N6 C28 C27 123.30(16) . . ?
N6 C28 H025 118.4 . . ?
C27 C28 H025 118.4 . . ?
C3 C2 C1 118.14(15) . . ?
C3 C2 H026 120.9 . . ?
C1 C2 H026 120.9 . . ?
C6 C7 H02A 109.5 . . ?
C6 C7 H02B 109.5 . . ?
H02A C7 H02B 109.5 . . ?
C6 C7 H02C 109.5 . . ?
H02A C7 H02C 109.5 . . ?
H02B C7 H02C 109.5 . . ?
N5 C21 C20 120.66(14) . . ?
N5 C21 C22 117.23(13) . . ?
C20 C21 C22 121.98(14) . . ?
C19 C18 C17 118.15(15) . . ?
C19 C18 H030 120.9 . . ?
C17 C18 H030 120.9 . . ?
N2 C8 C9 121.27(15) . . ?
N2 C8 C6 116.62(13) . . ?
C9 C8 C6 122.10(14) . . ?
C16 C22 C23 109.25(13) . . ?
C16 C22 C24 108.53(12) . . ?
C23 C22 C24 109.93(13) . . ?
C16 C22 C21 111.71(12) . . ?
C23 C22 C21 109.58(13) . . ?
C24 C22 C21 107.82(12) . . ?
N3 C16 C15 118.78(14) . . ?
N3 C16 C22 119.08(13) . . ?
C15 C16 C22 122.13(14) . . ?
C11 C10 C9 119.06(16) . . ?
C11 C10 H034 120.5 . . ?
C9 C10 H034 120.5 . . ?
N5 C17 C18 123.23(15) . . ?
N5 C17 H035 118.4 . . ?
C18 C17 H035 118.4 . . ?
C2 C3 C4 119.11(15) . . ?
C2 C3 H036 120.4 . . ?
C4 C3 H036 120.4 . . ?
N4 C14 C13 122.26(15) . . ?
N4 C14 H038 118.9 . . ?
C13 C14 H038 118.9 . . ?
C13 C6 C7 109.62(13) . . ?
C13 C6 C5 110.13(12) . . ?
C7 C6 C5 109.32(13) . . ?
C13 C6 C8 108.53(12) . . ?
C7 C6 C8 109.72(13) . . ?
C5 C6 C8 109.51(12) . . ?
C10 C11 C12 118.48(16) . . ?
C10 C11 H040 120.8 . . ?
C12 C11 H040 120.8 . . ?
C22 C23 H04A 109.5 . . ?
C22 C23 H04B 109.5 . . ?
H04A C23 H04B 109.5 . . ?
C22 C23 H04C 109.5 . . ?
H04A C23 H04C 109.5 . . ?
H04B C23 H04C 109.5 . . ?
C26 C27 C28 118.36(16) . . ?
C26 C27 H042 120.8 . . ?
C28 C27 H042 120.8 . . ?
F1 C29 F3 107.61(15) . . ?
F1 C29 F2 106.96(16) . . ?
F3 C29 F2 107.47(16) . . ?
F1 C29 S1 111.86(13) . . ?
F3 C29 S1 111.42(13) . . ?
F2 C29 S1 111.28(13) . . ?
C27 C26 C25 119.29(16) . . ?
C27 C26 H044 120.4 . . ?
C25 C26 H044 120.4 . . ?
O8 C32 C31 121.05(19) . . ?
O8 C32 C33 120.8(2) . . ?
C31 C32 C33 118.14(19) . . ?
C26 C25 C24 119.42(16) . . ?
C26 C25 H046 120.3 . . ?
C24 C25 H046 120.3 . . ?
C18 C19 C20 119.21(15) . . ?
C18 C19 H048 120.4 . . ?
C20 C19 H048 120.4 . . ?
C19 C20 C21 119.87(15) . . ?
C19 C20 H050 120.1 . . ?
C21 C20 H050 120.1 . . ?
C8 C9 C10 119.49(16) . . ?
C8 C9 H051 120.3 . . ?
C10 C9 H051 120.3 . . ?
C32 C33 H05A 109.5 . . ?
C32 C33 H05B 109.5 . . ?
H05A C33 H05B 109.5 . . ?
C32 C33 H05C 109.5 . . ?
H05A C33 H05C 109.5 . . ?
H05B C33 H05C 109.5 . . ?
C32 C31 H05D 109.5 . . ?
C32 C31 H05E 109.5 . . ?
H05D C31 H05E 109.5 . . ?
C32 C31 H05F 109.5 . . ?
H05D C31 H05F 109.5 . . ?
H05E C31 H05F 109.5 . . ?
C12 N2 C8 118.37(14) . . ?
C12 N2 Co1 120.69(11) . . ?
C8 N2 Co1 119.85(10) . . ?
C1 N1 C5 118.60(14) . . ?
C1 N1 Co1 120.44(11) . . ?
C5 N1 Co1 120.63(10) . . ?
C16 N3 C13 119.80(13) . . ?
C16 N3 Co1 120.00(10) . . ?
C13 N3 Co1 119.78(10) . . ?
C15 N4 C14 117.38(14) . . ?
C17 N5 C21 118.78(14) . . ?
C17 N5 Co1 120.68(11) . . ?
C21 N5 Co1 120.33(10) . . ?
C28 N6 C24 118.32(14) . . ?
C28 N6 Co1 121.21(11) . . ?
C24 N6 Co1 120.37(10) . . ?
O3 S1 O2 115.16(8) . . ?
O3 S1 O4 115.06(8) . . ?
O2 S1 O4 115.47(8) . . ?
O3 S1 C29 102.98(9) . . ?
O2 S1 C29 102.55(9) . . ?
O4 S1 C29 102.92(8) . . ?
O9 C35 C36 122.3(2) . . ?
O9 C35 C34 120.0(2) . . ?
C36 C35 C34 117.7(2) . . ?
C35 C34 H07A 109.5 . . ?
C35 C34 H07B 109.5 . . ?
H07A C34 H07B 109.5 . . ?
C35 C34 H07C 109.5 . . ?
H07A C34 H07C 109.5 . . ?
H07B C34 H07C 109.5 . . ?
C35 C36 H07D 109.5 . . ?
C35 C36 H07E 109.5 . . ?
H07D C36 H07E 109.5 . . ?
C35 C36 H07F 109.5 . . ?
H07D C36 H07F 109.5 . . ?
H07E C36 H07F 109.5 . . ?
O1 Co1 N3 178.80(5) . . ?
O1 Co1 N5 91.71(5) . . ?
N3 Co1 N5 87.87(5) . . ?
O1 Co1 N1 93.72(5) . . ?
N3 Co1 N1 86.67(5) . . ?
N5 Co1 N1 174.38(5) . . ?
O1 Co1 N2 93.69(5) . . ?
N3 Co1 N2 85.24(5) . . ?
N5 Co1 N2 96.58(5) . . ?
N1 Co1 N2 81.65(5) . . ?
O1 Co1 N6 95.61(5) . . ?
N3 Co1 N6 85.43(5) . . ?
N5 Co1 N6 80.40(5) . . ?
N1 Co1 N6 100.47(5) . . ?
N2 Co1 N6 170.29(5) . . ?
Co1 O1 H1A 122.6(16) . . ?
Co1 O1 H1B 121.9(17) . . ?
H1A O1 H1B 110(2) . . ?
H11A O11 H11B 116.03(18) . . ?
H10A O10 H10B 109(3) . . ?
F6 C30 F4 107.1(5) . . ?
F6 C30 F5 107.3(6) . . ?
F4 C30 F5 108.2(6) . . ?
F6 C30 S2 111.8(5) . . ?
F4 C30 S2 112.5(5) . . ?
F5 C30 S2 109.7(5) . . ?
O6 S2 O5 115.51(14) . . ?
O6 S2 O7 114.16(18) . . ?
O5 S2 O7 115.65(18) . . ?
O6 S2 C30 103.5(3) . . ?
O5 S2 C30 102.57(18) . . ?
O7 S2 C30 102.9(3) . . ?
F5A C30A F4A 102(4) . . ?
F5A C30A F6A 113(3) . . ?
F4A C30A F6A 108(4) . . ?
F5A C30A S2A 112(4) . . ?
F4A C30A S2A 108(3) . . ?
F6A C30A S2A 114(4) . . ?
O7A S2A O5A 117.0(11) . . ?
O7A S2A O6A 111.9(11) . . ?
O5A S2A O6A 115.2(9) . . ?
O7A S2A C30A 100.2(17) . . ?
O5A S2A C30A 105.4(19) . . ?
O6A S2A C30A 105.0(17) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.048

# start Validation Reply Form
_vrf_PLAT203_shelxl              
;
PROBLEM: Negative Isotropic ADP for H11A ............. -0.036 Report
RESPONSE: Originates from a disordered outer sphere water molecule.
;
_vrf_PLAT214_shelxl              
;
PROBLEM: Atom F4A (Anion/Solvent) ADP max/min Ratio 12.5 prolat
RESPONSE: Due to disordered electron density in an outer sphere trifoliate counterion that occupies two overlapping positions.
;
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1060294'
_audit_update_record             
;
2015-04-18 deposited with the CCDC.
2015-06-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            jwj278
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H30 F6 N6 O11 S2 Zn'
_chemical_formula_weight         894.09

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'
F F 0.0171 0.0103 '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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.707(3)
_cell_length_b                   21.388(4)
_cell_length_c                   25.657(5)
_cell_angle_alpha                67.683(3)
_cell_angle_beta                 75.282(3)
_cell_angle_gamma                89.683(3)
_cell_volume                     7184(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9753
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      25.31

_exptl_crystal_description       blocks
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3648
_exptl_absorpt_coefficient_mu    0.899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8132
_exptl_absorpt_correction_T_max  0.8845
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-I CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_reflns_number            154218
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0276
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.44
_diffrn_reflns_theta_max         25.41
_reflns_number_total             26302
_reflns_number_gt                14971
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SHELXS-97
_computing_structure_refinement  SHELXL-97
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1044P)²+13.7982P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         26302
_refine_ls_number_parameters     2175
_refine_ls_number_restraints     45
_refine_ls_R_factor_all          0.0954
_refine_ls_R_factor_gt           0.0603
_refine_ls_wR_factor_ref         0.2152
_refine_ls_wR_factor_gt          0.1791
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3681(3) 0.2016(2) 0.41173(18) 0.0122(9) Uani 1 1 d . . .
H1 H 0.3868 0.2252 0.3704 0.015 Uiso 1 1 calc R . .
C2 C 0.4357(3) 0.1942(2) 0.4414(2) 0.0161(10) Uani 1 1 d . . .
H2 H 0.4993 0.2127 0.4213 0.019 Uiso 1 1 calc R . .
C3 C 0.4085(3) 0.1588(2) 0.5018(2) 0.0208(11) Uani 1 1 d . . .
H3 H 0.4533 0.1524 0.5238 0.025 Uiso 1 1 calc R . .
C4 C 0.3146(3) 0.1329(2) 0.5294(2) 0.0183(10) Uani 1 1 d . . .
H4 H 0.2947 0.1088 0.5707 0.022 Uiso 1 1 calc R . .
C5 C 0.2497(3) 0.1419(2) 0.49692(18) 0.0104(9) Uani 1 1 d . . .
C6 C 0.1460(3) 0.1094(2) 0.52569(18) 0.0112(9) Uani 1 1 d . . .
C7 C 0.1283(3) 0.0745(2) 0.59266(18) 0.0165(10) Uani 1 1 d . . .
H7A H 0.1424 0.1077 0.6080 0.025 Uiso 1 1 calc R . .
H7B H 0.1691 0.0377 0.6019 0.025 Uiso 1 1 calc R . .
H7C H 0.0619 0.0557 0.6107 0.025 Uiso 1 1 calc R . .
C8 C 0.1326(3) 0.0562(2) 0.50016(19) 0.0114(9) Uani 1 1 d . . .
C9 C 0.1078(3) -0.0125(2) 0.5365(2) 0.0196(11) Uani 1 1 d . . .
H9 H 0.0924 -0.0269 0.5778 0.024 Uiso 1 1 calc R . .
C10 C 0.1058(3) -0.0594(2) 0.5114(2) 0.0257(12) Uani 1 1 d . . .
H10 H 0.0890 -0.1063 0.5354 0.031 Uiso 1 1 calc R . .
C11 C 0.1284(3) -0.0374(2) 0.4511(2) 0.0227(11) Uani 1 1 d . . .
H11 H 0.1288 -0.0689 0.4330 0.027 Uiso 1 1 calc R . .
C12 C 0.1506(3) 0.0316(2) 0.4176(2) 0.0177(10) Uani 1 1 d . . .
H12 H 0.1662 0.0470 0.3762 0.021 Uiso 1 1 calc R . .
C13 C 0.0764(3) 0.1635(2) 0.51291(18) 0.0101(9) Uani 1 1 d . . .
C14 C 0.0170(3) 0.1800(2) 0.55725(19) 0.0139(10) Uani 1 1 d . . .
H14 H 0.0194 0.1567 0.5965 0.017 Uiso 1 1 calc R . .
C15 C -0.0463(3) 0.2582(2) 0.49054(18) 0.0134(10) Uani 1 1 d . . .
H15 H -0.0899 0.2910 0.4818 0.016 Uiso 1 1 calc R . .
C16 C 0.0121(3) 0.2439(2) 0.44509(18) 0.0114(9) Uani 1 1 d . . .
C17 C 0.0577(3) 0.1494(2) 0.31911(19) 0.0152(10) Uani 1 1 d . . .
H17 H 0.1093 0.1243 0.3114 0.018 Uiso 1 1 calc R . .
C18 C -0.0223(3) 0.1403(2) 0.30269(19) 0.0180(10) Uani 1 1 d . . .
H18 H -0.0260 0.1095 0.2845 0.022 Uiso 1 1 calc R . .
C19 C -0.0967(3) 0.1775(2) 0.31364(19) 0.0187(10) Uani 1 1 d . . .
H19 H -0.1532 0.1718 0.3037 0.022 Uiso 1 1 calc R . .
C20 C -0.0884(3) 0.2228(2) 0.33908(18) 0.0150(10) Uani 1 1 d . . .
H20 H -0.1388 0.2490 0.3462 0.018 Uiso 1 1 calc R . .
C21 C -0.0058(3) 0.2299(2) 0.35434(18) 0.0120(10) Uani 1 1 d . . .
C22 C 0.0093(3) 0.2812(2) 0.38116(18) 0.0110(9) Uani 1 1 d . . .
C23 C -0.0713(3) 0.3272(2) 0.37927(19) 0.0152(10) Uani 1 1 d . . .
H23A H -0.1310 0.2999 0.4045 0.023 Uiso 1 1 calc R . .
H23B H -0.0759 0.3489 0.3390 0.023 Uiso 1 1 calc R . .
H23C H -0.0584 0.3622 0.3931 0.023 Uiso 1 1 calc R . .
C24 C 0.1045(3) 0.3262(2) 0.34505(17) 0.0101(9) Uani 1 1 d . . .
C25 C 0.1085(3) 0.3945(2) 0.31056(18) 0.0152(10) Uani 1 1 d . . .
H25 H 0.0518 0.4156 0.3085 0.018 Uiso 1 1 calc R . .
C26 C 0.1957(3) 0.4325(2) 0.27881(18) 0.0151(10) Uani 1 1 d . . .
H26 H 0.1988 0.4793 0.2545 0.018 Uiso 1 1 calc R . .
C27 C 0.2779(3) 0.4013(2) 0.28309(19) 0.0168(10) Uani 1 1 d . . .
H27 H 0.3383 0.4262 0.2630 0.020 Uiso 1 1 calc R . .
C28 C 0.2689(3) 0.3331(2) 0.31746(18) 0.0134(9) Uani 1 1 d . . .
H28 H 0.3250 0.3113 0.3202 0.016 Uiso 1 1 calc R . .
C29 C 0.7171(3) 0.1736(2) 0.17762(18) 0.0157(10) Uani 1 1 d . . .
H29 H 0.6624 0.1971 0.1741 0.019 Uiso 1 1 calc R . .
C30 C 0.7049(3) 0.1052(2) 0.21216(19) 0.0184(10) Uani 1 1 d . . .
H30 H 0.6435 0.0817 0.2315 0.022 Uiso 1 1 calc R . .
C31 C 0.7849(3) 0.0717(2) 0.2180(2) 0.0183(10) Uani 1 1 d . . .
H31 H 0.7792 0.0249 0.2426 0.022 Uiso 1 1 calc R . .
C32 C 0.8717(3) 0.1066(2) 0.18797(19) 0.0151(10) Uani 1 1 d . . .
H32 H 0.9269 0.0837 0.1911 0.018 Uiso 1 1 calc R . .
C33 C 0.8801(3) 0.1757(2) 0.15271(18) 0.0120(9) Uani 1 1 d . . .
C34 C 0.9766(3) 0.2168(2) 0.11842(18) 0.0118(9) Uani 1 1 d . . .
C35 C 1.0555(3) 0.1686(2) 0.12258(19) 0.0158(10) Uani 1 1 d . . .
H35A H 1.0434 0.1344 0.1077 0.024 Uiso 1 1 calc R . .
H35B H 1.0566 0.1460 0.1635 0.024 Uiso 1 1 calc R . .
H35C H 1.1167 0.1948 0.0991 0.024 Uiso 1 1 calc R . .
C36 C 0.9931(3) 0.2674(2) 0.14569(17) 0.0110(9) Uani 1 1 d . . .
C37 C 1.0732(3) 0.2702(2) 0.16491(18) 0.0132(10) Uani 1 1 d . . .
H37 H 1.1220 0.2422 0.1593 0.016 Uiso 1 1 calc R . .
C38 C 1.0812(3) 0.3140(2) 0.19224(18) 0.0155(10) Uani 1 1 d . . .
H38 H 1.1356 0.3167 0.2051 0.019 Uiso 1 1 calc R . .
C39 C 1.0081(3) 0.3538(2) 0.20050(18) 0.0149(10) Uani 1 1 d . . .
H39 H 1.0111 0.3836 0.2198 0.018 Uiso 1 1 calc R . .
C40 C 0.9311(3) 0.3490(2) 0.18002(18) 0.0138(10) Uani 1 1 d . . .
H40 H 0.8809 0.3759 0.1859 0.017 Uiso 1 1 calc R . .
C41 C 0.9792(3) 0.2545(2) 0.05342(18) 0.0122(9) Uani 1 1 d . . .
C42 C 1.0404(3) 0.2404(2) 0.00941(18) 0.0144(10) Uani 1 1 d . . .
H42 H 1.0830 0.2071 0.0195 0.017 Uiso 1 1 calc R . .
C43 C 0.9813(3) 0.3189(2) -0.05987(19) 0.0163(10) Uani 1 1 d . . .
H43 H 0.9807 0.3417 -0.0996 0.020 Uiso 1 1 calc R . .
C44 C 0.9193(3) 0.3352(2) -0.01685(18) 0.0109(9) Uani 1 1 d . . .
C45 C 0.8544(3) 0.4719(2) 0.0732(2) 0.0196(11) Uani 1 1 d . . .
H45 H 0.8411 0.4574 0.1145 0.024 Uiso 1 1 calc R . .
C46 C 0.8780(3) 0.5403(2) 0.0390(2) 0.0235(12) Uani 1 1 d . . .
H46 H 0.8798 0.5725 0.0561 0.028 Uiso 1 1 calc R . .
C47 C 0.8988(3) 0.5600(2) -0.0207(2) 0.0272(12) Uani 1 1 d . . .
H47 H 0.9177 0.6064 -0.0458 0.033 Uiso 1 1 calc R . .
C48 C 0.8923(3) 0.5125(2) -0.0439(2) 0.0197(11) Uani 1 1 d . . .
H48 H 0.9060 0.5260 -0.0851 0.024 Uiso 1 1 calc R . .
C49 C 0.8656(3) 0.4446(2) -0.0072(2) 0.0140(10) Uani 1 1 d . . .
C50 C 0.8505(3) 0.3902(2) -0.03130(18) 0.0116(9) Uani 1 1 d . . .
C51 C 0.8690(3) 0.4233(2) -0.09821(18) 0.0179(10) Uani 1 1 d . . .
H51A H 0.9350 0.4429 -0.1161 0.027 Uiso 1 1 calc R . .
H51B H 0.8273 0.4592 -0.1084 0.027 Uiso 1 1 calc R . .
H51C H 0.8566 0.3889 -0.1128 0.027 Uiso 1 1 calc R . .
C52 C 0.7469(3) 0.3586(2) -0.00316(18) 0.0116(9) Uani 1 1 d . . .
C53 C 0.6829(3) 0.3645(2) -0.0361(2) 0.0238(12) Uani 1 1 d . . .
H53 H 0.7038 0.3858 -0.0776 0.029 Uiso 1 1 calc R . .
C54 C 0.5895(4) 0.3398(3) -0.0089(2) 0.0275(12) Uani 1 1 d . . .
H54 H 0.5460 0.3434 -0.0315 0.033 Uiso 1 1 calc R . .
C55 C 0.5596(3) 0.3096(2) 0.0518(2) 0.0176(10) Uani 1 1 d . . .
H55 H 0.4955 0.2921 0.0718 0.021 Uiso 1 1 calc R . .
C56 C 0.6259(3) 0.3058(2) 0.08219(19) 0.0131(10) Uani 1 1 d . . .
H56 H 0.6056 0.2865 0.1238 0.016 Uiso 1 1 calc R . .
C57 C 0.5661(3) 0.4041(2) 0.56777(18) 0.0138(10) Uani 1 1 d . . .
H57 H 0.6170 0.3786 0.5598 0.017 Uiso 1 1 calc R . .
C58 C 0.4861(3) 0.3966(2) 0.55121(19) 0.0169(10) Uani 1 1 d . . .
H58 H 0.4820 0.3664 0.5325 0.020 Uiso 1 1 calc R . .
C59 C 0.4113(3) 0.4342(2) 0.5625(2) 0.0189(11) Uani 1 1 d . . .
H59 H 0.3544 0.4293 0.5527 0.023 Uiso 1 1 calc R . .
C60 C 0.4223(3) 0.4794(2) 0.58862(18) 0.0168(10) Uani 1 1 d . . .
H60 H 0.3734 0.5068 0.5958 0.020 Uiso 1 1 calc R . .
C61 C 0.5051(3) 0.4840(2) 0.60400(17) 0.0097(9) Uani 1 1 d . . .
C62 C 0.5223(3) 0.5355(2) 0.63074(18) 0.0107(9) Uani 1 1 d . . .
C63 C 0.4431(3) 0.5823(2) 0.62890(19) 0.0153(10) Uani 1 1 d . . .
H63A H 0.3831 0.5555 0.6543 0.023 Uiso 1 1 calc R . .
H63B H 0.4383 0.6041 0.5886 0.023 Uiso 1 1 calc R . .
H63C H 0.4572 0.6172 0.6426 0.023 Uiso 1 1 calc R . .
C64 C 0.6187(3) 0.5780(2) 0.59527(18) 0.0113(9) Uani 1 1 d . . .
C65 C 0.6235(3) 0.6465(2) 0.55962(18) 0.0148(10) Uani 1 1 d . . .
H65 H 0.5674 0.6683 0.5568 0.018 Uiso 1 1 calc R . .
C66 C 0.7121(4) 0.6828(2) 0.52806(19) 0.0191(11) Uani 1 1 d . . .
H66 H 0.7167 0.7293 0.5029 0.023 Uiso 1 1 calc R . .
C67 C 0.7926(3) 0.6508(2) 0.53358(19) 0.0185(11) Uani 1 1 d . . .
H67 H 0.8534 0.6751 0.5136 0.022 Uiso 1 1 calc R . .
C68 C 0.7831(3) 0.5826(2) 0.56876(19) 0.0160(10) Uani 1 1 d . . .
H68 H 0.8386 0.5603 0.5721 0.019 Uiso 1 1 calc R . .
C69 C 0.5223(3) 0.4962(2) 0.69526(18) 0.0106(9) Uani 1 1 d . . .
C70 C 0.4635(3) 0.5098(2) 0.74102(19) 0.0128(9) Uani 1 1 d . . .
H70 H 0.4219 0.5440 0.7322 0.015 Uiso 1 1 calc R . .
C71 C 0.5229(3) 0.4288(2) 0.80772(19) 0.0134(10) Uani 1 1 d . . .
H71 H 0.5243 0.4045 0.8471 0.016 Uiso 1 1 calc R . .
C72 C 0.5828(3) 0.4134(2) 0.76345(18) 0.0094(9) Uani 1 1 d . . .
C73 C 0.8762(3) 0.4484(2) 0.66446(19) 0.0130(10) Uani 1 1 d . . .
H73 H 0.8959 0.4727 0.6232 0.016 Uiso 1 1 calc R . .
C74 C 0.9432(3) 0.4384(2) 0.6949(2) 0.0157(10) Uani 1 1 d . . .
H74 H 1.0074 0.4558 0.6754 0.019 Uiso 1 1 calc R . .
C75 C 0.9142(3) 0.4022(2) 0.75476(19) 0.0145(9) Uani 1 1 d . . .
H75 H 0.9585 0.3945 0.7772 0.017 Uiso 1 1 calc R . .
C76 C 0.8207(3) 0.3774(2) 0.78169(18) 0.0123(9) Uani 1 1 d . . .
H76 H 0.8005 0.3523 0.8228 0.015 Uiso 1 1 calc R . .
C77 C 0.7558(3) 0.3893(2) 0.74860(18) 0.0106(9) Uani 1 1 d . . .
C78 C 0.6512(3) 0.3581(2) 0.77608(18) 0.0107(9) Uani 1 1 d . . .
C79 C 0.6319(3) 0.3220(2) 0.84302(17) 0.0149(10) Uani 1 1 d . . .
H79A H 0.6474 0.3543 0.8590 0.022 Uiso 1 1 calc R . .
H79B H 0.6709 0.2841 0.8523 0.022 Uiso 1 1 calc R . .
H79C H 0.5650 0.3046 0.8604 0.022 Uiso 1 1 calc R . .
C80 C 0.6363(3) 0.3059(2) 0.74950(18) 0.0108(9) Uani 1 1 d . . .
C81 C 0.6074(3) 0.2378(2) 0.78449(19) 0.0145(10) Uani 1 1 d . . .
H81 H 0.5901 0.2228 0.8259 0.017 Uiso 1 1 calc R . .
C82 C 0.6040(3) 0.1917(2) 0.7588(2) 0.0176(10) Uani 1 1 d . . .
H82 H 0.5842 0.1451 0.7825 0.021 Uiso 1 1 calc R . .
C83 C 0.6298(3) 0.2145(2) 0.6983(2) 0.0173(10) Uani 1 1 d . . .
H83 H 0.6301 0.1839 0.6794 0.021 Uiso 1 1 calc R . .
C84 C 0.6549(3) 0.2832(2) 0.66644(19) 0.0140(10) Uani 1 1 d . . .
H84 H 0.6712 0.2993 0.6249 0.017 Uiso 1 1 calc R . .
C85 C 0.3598(3) 0.2243(2) 0.8211(2) 0.0152(10) Uani 1 1 d . . .
H85 H 0.3484 0.2107 0.8622 0.018 Uiso 1 1 calc R . .
C86 C 0.3799(3) 0.2930(2) 0.7855(2) 0.0165(10) Uani 1 1 d . . .
H86 H 0.3819 0.3261 0.8017 0.020 Uiso 1 1 calc R . .
C87 C 0.3970(3) 0.3120(2) 0.7257(2) 0.0192(11) Uani 1 1 d . . .
H87 H 0.4119 0.3585 0.7001 0.023 Uiso 1 1 calc R . .
C88 C 0.3923(3) 0.2629(2) 0.70343(19) 0.0155(10) Uani 1 1 d . . .
H88 H 0.4043 0.2755 0.6624 0.019 Uiso 1 1 calc R . .
C89 C 0.3698(3) 0.1950(2) 0.74143(18) 0.0112(9) Uani 1 1 d . . .
C90 C 0.3558(3) 0.1391(2) 0.71861(18) 0.0100(9) Uani 1 1 d . . .
C91 C 0.3725(3) 0.1707(2) 0.65214(18) 0.0139(10) Uani 1 1 d . . .
H91A H 0.4375 0.1924 0.6335 0.021 Uiso 1 1 calc R . .
H91B H 0.3282 0.2049 0.6421 0.021 Uiso 1 1 calc R . .
H91C H 0.3625 0.1352 0.6382 0.021 Uiso 1 1 calc R . .
C92 C 0.2524(3) 0.1060(2) 0.74847(18) 0.0098(9) Uani 1 1 d . . .
C93 C 0.1886(3) 0.1093(2) 0.71607(19) 0.0144(10) Uani 1 1 d . . .
H93 H 0.2088 0.1296 0.6745 0.017 Uiso 1 1 calc R . .
C94 C 0.0947(3) 0.0828(2) 0.7446(2) 0.0182(10) Uani 1 1 d . . .
H94 H 0.0506 0.0843 0.7229 0.022 Uiso 1 1 calc R . .
C95 C 0.0668(3) 0.0540(2) 0.8055(2) 0.0154(10) Uani 1 1 d . . .
H95 H 0.0032 0.0360 0.8262 0.018 Uiso 1 1 calc R . .
C96 C 0.1334(3) 0.0520(2) 0.8348(2) 0.0153(10) Uani 1 1 d . . .
H96 H 0.1142 0.0326 0.8764 0.018 Uiso 1 1 calc R . .
C97 C 0.4255(3) 0.0853(2) 0.73396(18) 0.0093(9) Uani 1 1 d . . .
C98 C 0.4869(3) 0.0681(2) 0.69058(18) 0.0115(9) Uani 1 1 d . . .
H98 H 0.4845 0.0897 0.6511 0.014 Uiso 1 1 calc R . .
C99 C 0.5502(3) -0.0074(2) 0.75925(18) 0.0123(9) Uani 1 1 d . . .
H99 H 0.5944 -0.0395 0.7690 0.015 Uiso 1 1 calc R . .
C100 C 0.4893(3) 0.0073(2) 0.80364(18) 0.0102(9) Uani 1 1 d . . .
C101 C 0.2309(3) -0.0772(2) 0.92899(19) 0.0195(11) Uani 1 1 d . . .
H101 H 0.1751 -0.0550 0.9263 0.023 Uiso 1 1 calc R . .
C102 C 0.2215(4) -0.1457(2) 0.9626(2) 0.0228(12) Uani 1 1 d . . .
H102 H 0.1608 -0.1702 0.9821 0.027 Uiso 1 1 calc R . .
C103 C 0.3022(4) -0.1778(2) 0.9673(2) 0.0234(12) Uani 1 1 d . . .
H103 H 0.2980 -0.2247 0.9914 0.028 Uiso 1 1 calc R . .
C104 C 0.3887(4) -0.1415(2) 0.93676(19) 0.0197(11) Uani 1 1 d . . .
H104 H 0.4449 -0.1632 0.9386 0.024 Uiso 1 1 calc R . .
C106 C 0.4893(3) -0.0295(2) 0.86843(18) 0.0121(9) Uani 1 1 d . . .
C107 C 0.5697(3) -0.0761(2) 0.87179(19) 0.0160(10) Uani 1 1 d . . .
H10A H 0.5580 -0.1109 0.8575 0.024 Uiso 1 1 calc R . .
H10B H 0.5723 -0.0980 0.9125 0.024 Uiso 1 1 calc R . .
H10C H 0.6300 -0.0490 0.8475 0.024 Uiso 1 1 calc R . .
C108 C 0.5041(3) 0.0227(2) 0.89503(18) 0.0116(10) Uani 1 1 d . . .
C109 C 0.5830(4) 0.0264(2) 0.91424(19) 0.0184(11) Uani 1 1 d . . .
H109 H 0.6325 -0.0010 0.9087 0.022 Uiso 1 1 calc R . .
C110 C 0.5894(4) 0.0703(3) 0.9415(2) 0.0265(12) Uani 1 1 d . . .
H110 H 0.6433 0.0733 0.9547 0.032 Uiso 1 1 calc R . .
C111 C 0.5170(4) 0.1095(2) 0.9494(2) 0.0205(11) Uani 1 1 d . . .
H111 H 0.5198 0.1398 0.9681 0.025 Uiso 1 1 calc R . .
C112 C 0.4393(3) 0.1037(2) 0.92912(18) 0.0156(10) Uani 1 1 d . . .
H112 H 0.3884 0.1299 0.9352 0.019 Uiso 1 1 calc R . .
C113 C 0.1987(3) -0.0695(2) 0.2750(2) 0.0177(10) Uani 1 1 d . . .
C115 C 0.6304(5) 0.0601(3) 0.4371(3) 0.0489(17) Uani 1 1 d . . .
C116 C 0.1115(4) 0.2910(3) 0.6954(2) 0.0308(13) Uani 1 1 d . . .
C117 C 0.3001(3) 0.8175(2) 0.47238(19) 0.0155(10) Uani 1 1 d . . .
C118 C 0.2059(3) 0.4326(2) 0.7772(2) 0.0177(11) Uani 1 1 d . . .
C120 C 0.2955(3) 0.3194(2) 0.9752(2) 0.0184(11) Uani 1 1 d . . .
C205 C 0.3934(3) -0.0723(2) 0.90309(18) 0.0135(10) Uani 1 1 d . . .
N1 N 0.2765(3) 0.17730(17) 0.43826(15) 0.0110(8) Uani 1 1 d . . .
N2 N 0.1510(3) 0.07742(17) 0.44152(15) 0.0116(8) Uani 1 1 d . . .
N3 N 0.0723(3) 0.19690(17) 0.45748(14) 0.0090(8) Uani 1 1 d . . .
N4 N -0.0426(3) 0.22722(19) 0.54573(15) 0.0147(8) Uani 1 1 d . . .
N5 N 0.0660(3) 0.19176(18) 0.34533(15) 0.0124(8) Uani 1 1 d . . .
N6 N 0.1851(3) 0.29526(17) 0.34752(15) 0.0120(8) Uani 1 1 d . . .
N7 N 0.8018(3) 0.20862(18) 0.14880(15) 0.0126(8) Uani 1 1 d . . .
N8 N 0.9242(3) 0.30795(18) 0.15211(15) 0.0114(8) Uani 1 1 d . . .
N9 N 0.9194(2) 0.30219(17) 0.03940(14) 0.0090(8) Uani 1 1 d . . .
N10 N 1.0417(3) 0.27192(19) -0.04674(16) 0.0172(9) Uani 1 1 d . . .
N11 N 0.8494(3) 0.42489(17) 0.05083(16) 0.0138(8) Uani 1 1 d . . .
N12 N 0.7175(3) 0.32791(17) 0.05599(15) 0.0110(8) Uani 1 1 d . . .
N13 N 0.5758(3) 0.44588(17) 0.59470(15) 0.0121(8) Uani 1 1 d . . .
N14 N 0.6973(3) 0.54586(17) 0.59895(15) 0.0124(8) Uani 1 1 d . . .
N15 N 0.5816(2) 0.44840(17) 0.70760(14) 0.0088(8) Uani 1 1 d . . .
N16 N 0.4638(3) 0.47662(19) 0.79644(16) 0.0147(8) Uani 1 1 d . . .
N17 N 0.7835(2) 0.42546(17) 0.69007(15) 0.0100(8) Uani 1 1 d . . .
N18 N 0.6576(2) 0.32863(17) 0.69054(15) 0.0118(8) Uani 1 1 d . . .
N19 N 0.3558(2) 0.17627(17) 0.79951(15) 0.0108(8) Uani 1 1 d . . .
N20 N 0.2248(2) 0.07638(17) 0.80760(15) 0.0108(8) Uani 1 1 d . . .
N21 N 0.4284(2) 0.05356(17) 0.78967(14) 0.0091(8) Uani 1 1 d . . .
N22 N 0.5481(2) 0.02230(18) 0.70350(15) 0.0129(8) Uani 1 1 d . . .
N23 N 0.3148(3) -0.04002(17) 0.89982(15) 0.0134(8) Uani 1 1 d . . .
N24 N 0.4338(3) 0.06235(17) 0.90132(15) 0.0118(8) Uani 1 1 d . . .
O1 O 0.2763(2) 0.17237(17) 0.32099(13) 0.0163(7) Uani 1 1 d D . .
O2 O 0.7180(2) 0.33469(17) 0.17206(14) 0.0176(7) Uani 1 1 d D . .
O3 O 0.7846(2) 0.42379(16) 0.57134(13) 0.0149(7) Uani 1 1 d D . .
O4 O 0.2266(2) 0.08680(17) 0.92194(14) 0.0187(7) Uani 1 1 d D . .
O5 O 0.1114(2) 0.02014(16) 0.21054(14) 0.0211(8) Uani 1 1 d . . .
O6 O 0.2310(2) 0.06005(15) 0.24433(14) 0.0189(7) Uani 1 1 d . . .
O7 O 0.0814(2) 0.00224(17) 0.31320(14) 0.0247(8) Uani 1 1 d . . .
O11 O 0.7395(4) 0.0520(3) 0.34985(19) 0.098(2) Uani 1 1 d . . .
O12 O 0.5972(2) 0.10766(16) 0.33821(15) 0.0262(8) Uani 1 1 d . . .
O13 O 0.5846(6) -0.0123(2) 0.3882(3) 0.154(4) Uani 1 1 d . . .
O14 O 0.2539(2) 0.31658(17) 0.60639(15) 0.0345(9) Uani 1 1 d . . .
O15 O 0.1038(2) 0.35598(15) 0.59092(13) 0.0182(7) Uani 1 1 d . . .
O16 O 0.1235(3) 0.23641(16) 0.62033(17) 0.0466(12) Uani 1 1 d . . .
O17 O 0.2687(2) 0.68770(15) 0.50592(14) 0.0190(7) Uani 1 1 d . . .
O18 O 0.3887(2) 0.73039(16) 0.53758(14) 0.0233(8) Uani 1 1 d . . .
O19 O 0.4185(2) 0.74475(17) 0.43585(15) 0.0257(8) Uani 1 1 d . . .
O20 O 0.1119(2) 0.51965(16) 0.71651(14) 0.0205(8) Uani 1 1 d . . .
O21 O 0.2357(2) 0.56198(15) 0.74569(14) 0.0214(8) Uani 1 1 d . . .
O22 O 0.0882(2) 0.50253(16) 0.81849(14) 0.0225(8) Uani 1 1 d . . .
O26 O 0.4124(2) 0.25043(16) 0.93220(14) 0.0242(8) Uani 1 1 d . . .
O27 O 0.2646(2) 0.19025(15) 1.00394(14) 0.0215(8) Uani 1 1 d . . .
O28 O 0.3880(2) 0.22977(16) 1.03512(14) 0.0207(8) Uani 1 1 d . . .
O29 O 0.2793(2) 0.69414(17) 0.65487(15) 0.0218(8) Uani 1 1 d D . .
O30 O 0.1488(3) -0.00087(18) 1.03308(15) 0.0293(9) Uani 1 1 d D . .
O31 O 0.9195(2) 0.33774(16) 0.58478(14) 0.0225(7) Uani 1 1 d . . .
O32 O 0.8360(3) 0.50671(17) 0.45885(14) 0.0240(8) Uani 1 1 d D . .
O33 O 0.7713(3) 0.44352(17) 0.39959(15) 0.0200(7) Uani 1 1 d D . .
O34 O 0.4920(3) 0.3275(2) 0.27929(17) 0.0423(10) Uani 1 1 d . . .
O35 O 0.6500(3) 0.24884(18) 0.28379(15) 0.0285(9) Uani 1 1 d D . .
O36 O 0.3356(3) 0.25742(19) 0.20903(15) 0.0327(9) Uani 1 1 d D . .
O37 O 0.4926(3) 0.1763(2) 0.20959(18) 0.0442(11) Uani 1 1 d . . .
O38 O 0.2697(2) 0.19367(16) 0.15091(15) 0.0212(8) Uani 1 1 d D . .
O39 O 0.2230(3) 0.05648(17) 0.09327(15) 0.0219(8) Uani 1 1 d D . .
O40 O 0.9932(2) 0.42734(18) 0.45844(15) 0.0335(9) Uani 1 1 d . . .
O41 O 0.4101(3) 0.0864(2) 0.3369(2) 0.0550(13) Uani 1 1 d . . .
O42 O -0.0078(3) 0.07992(19) 1.02728(16) 0.0388(10) Uani 1 1 d . . .
F1 F 0.2398(2) -0.08259(15) 0.31795(14) 0.0365(8) Uani 1 1 d . . .
F2 F 0.2640(2) -0.06935(14) 0.22816(13) 0.0323(7) Uani 1 1 d . . .
F3 F 0.1318(2) -0.11957(13) 0.29111(12) 0.0258(7) Uani 1 1 d . . .
F7 F 0.6749(6) 0.1189(2) 0.4268(3) 0.149(3) Uani 1 1 d . . .
F8 F 0.5464(4) 0.0647(4) 0.46381(18) 0.147(3) Uani 1 1 d . . .
F9 F 0.6638(3) 0.0105(2) 0.47459(15) 0.0530(10) Uani 1 1 d . . .
F10 F 0.0171(2) 0.2751(3) 0.71323(14) 0.0847(16) Uani 1 1 d . . .
F12 F 0.1260(4) 0.34660(19) 0.70164(17) 0.0775(16) Uani 1 1 d . . .
F13 F 0.1510(2) 0.24266(15) 0.73117(11) 0.0367(8) Uani 1 1 d . . .
F14 F 0.2609(2) 0.82994(14) 0.42856(13) 0.0335(8) Uani 1 1 d . . .
F15 F 0.3671(2) 0.86848(13) 0.45597(12) 0.0257(7) Uani 1 1 d . . .
F16 F 0.2338(2) 0.81847(14) 0.51807(12) 0.0275(7) Uani 1 1 d . . .
F17 F 0.1392(2) 0.38110(13) 0.79572(12) 0.0241(7) Uani 1 1 d . . .
F18 F 0.2673(2) 0.43281(14) 0.72906(13) 0.0302(7) Uani 1 1 d . . .
F19 F 0.2514(2) 0.42111(15) 0.81826(13) 0.0343(8) Uani 1 1 d . . .
F23 F 0.3620(2) 0.37018(13) 0.95709(13) 0.0306(7) Uani 1 1 d . . .
F24 F 0.2483(2) 0.33208(15) 0.93469(13) 0.0333(7) Uani 1 1 d . . .
F25 F 0.2343(2) 0.31787(15) 1.02452(13) 0.0326(8) Uani 1 1 d . . .
S1 S 0.14979(8) 0.01238(5) 0.25907(5) 0.0121(2) Uani 1 1 d . . .
S3 S 0.63835(12) 0.04931(6) 0.37146(6) 0.0322(4) Uani 1 1 d . . .
S4 S 0.15347(8) 0.30032(5) 0.62026(4) 0.0123(2) Uani 1 1 d . . .
S5 S 0.34996(8) 0.73608(5) 0.48978(5) 0.0129(3) Uani 1 1 d . . .
S6 S 0.15438(8) 0.51304(5) 0.76309(5) 0.0120(2) Uani 1 1 d . . .
S8 S 0.34593(8) 0.23858(5) 0.98791(5) 0.0129(3) Uani 1 1 d . . .
Z1 Zn 0.17837(3) 0.18569(2) 0.38719(2) 0.00895(14) Uani 1 1 d . . .
Z2 Zn 0.81516(4) 0.31830(2) 0.10729(2) 0.00971(14) Uani 1 1 d . . .
Z3 Zn 0.68701(3) 0.43679(2) 0.63794(2) 0.00848(14) Uani 1 1 d . . .
Z4 Zn 0.32378(3) 0.06964(2) 0.85781(2) 0.00941(14) Uani 1 1 d . . .
O8A O 0.4035 0.3932 0.1672 0.0325(10) Uani 0.511(4) 1 d P A 1
O9A O 0.3458 0.5034 0.1442 0.0543(13) Uani 0.511(4) 1 d P A 1
O10A O 0.4826 0.4973 0.0882 0.0241(16) Uani 0.511(4) 1 d P A 1
S2A S 0.3982(2) 0.45791(11) 0.12637(9) 0.0122(6) Uani 0.511(4) 1 d P A 1
F4A F 0.3920 0.4001 0.0518 0.0575(10) Uani 0.511(4) 1 d P A 1
F5A F 0.3403 0.4986 0.0274 0.0590(12) Uani 0.511(4) 1 d P A 1
F6A F 0.2601 0.3952 0.1109 0.046(2) Uani 0.511(4) 1 d P A 1
C114 C 0.3443 0.4309 0.0798 0.0182(15) Uani 0.511(4) 1 d P A 1
S2B S 0.3410(3) 0.44871(14) 0.13105(12) 0.0222(8) Uani 0.489(4) 1 d P A 2
F4B F 0.3912(6) 0.3981(4) 0.0514(3) 0.0575(10) Uani 0.489(4) 1 d P A 2
F5B F 0.3391(5) 0.4959(4) 0.0285(3) 0.0590(12) Uani 0.489(4) 1 d P A 2
F6B F 0.4844(4) 0.4813(4) 0.0368(2) 0.045(2) Uani 0.489(4) 1 d P . 2
C200 C 0.3940(7) 0.4631(5) 0.0528(4) 0.0182(15) Uani 0.489(4) 1 d P A 2
O8B O 0.4052(5) 0.3940(3) 0.1633(3) 0.0325(10) Uani 0.489(4) 1 d P A 2
O9B O 0.3470(7) 0.5047(4) 0.1395(3) 0.0543(13) Uani 0.489(4) 1 d P A 2
O10B O 0.2426(5) 0.4274(3) 0.1423(3) 0.0262(17) Uani 0.489(4) 1 d P A 2
O44A O 0.1417(3) 0.20023(19) 0.88360(15) 0.0205(10) Uani 0.809(6) 1 d P B 1
O44B O 0.0917(13) 0.1622(9) 0.9153(7) 0.0205(10) Uani 0.191(6) 1 d P B 2
O43A O 0.6415(5) 0.4527(3) 0.1326(3) 0.0330(13) Uani 0.567(6) 1 d P C 1
O43B O 0.5784(7) 0.4166(5) 0.1628(4) 0.0330(13) Uani 0.433(6) 1 d P C 2
C119 C -0.1501(5) 0.1781(3) 0.8305(2) 0.0194(15) Uani 0.766(3) 1 d PD D 1
S7A S -0.10310(14) 0.20621(10) 0.87763(9) 0.0113(4) Uani 0.766(3) 1 d PD D 1
F20A F -0.0914(4) 0.1442(2) 0.8057(2) 0.0417(13) Uani 0.766(3) 1 d PD D 1
F21A F -0.1731(7) 0.2291(5) 0.7881(2) 0.0188(12) Uani 0.766(3) 1 d PD D 1
F22A F -0.2331(3) 0.1388(2) 0.86083(19) 0.0574(15) Uani 0.766(3) 1 d PD D 1
O23A O -0.0168(3) 0.24767(19) 0.83910(15) 0.0207(9) Uani 0.766(3) 1 d PD D 1
O24A O -0.0871(7) 0.1418(3) 0.9212(4) 0.0154(14) Uani 0.766(3) 1 d PD D 1
O25A O -0.1781(3) 0.2406(2) 0.90024(15) 0.0245(10) Uani 0.766(3) 1 d PD D 1
O23B O -0.0819(10) 0.2651(6) 0.8585(5) 0.0207(9) Uani 0.234(3) 1 d PD D 2
O24B O -0.101(3) 0.1362(12) 0.9127(15) 0.0154(14) Uani 0.234(3) 1 d PD D 2
O25B O -0.2332(9) 0.1991(7) 0.9037(5) 0.0245(10) Uani 0.234(3) 1 d PD D 2
S7B S -0.1347(5) 0.1987(4) 0.8778(4) 0.0113(4) Uani 0.234(3) 1 d PD D 2
F20B F -0.0476(12) 0.1817(8) 0.7874(7) 0.0417(13) Uani 0.234(3) 1 d PD D 2
F21B F -0.164(3) 0.2376(17) 0.7739(11) 0.0188(12) Uani 0.234(3) 1 d PD D 2
F22B F -0.1807(11) 0.1256(8) 0.8256(7) 0.0574(15) Uani 0.234(3) 1 d PD D 2
C201 C -0.1369(16) 0.1859(11) 0.8131(8) 0.0194(15) Uani 0.234(3) 1 d PD D 2
H1X H 0.316(3) 0.145(2) 0.334(2) 0.034(16) Uiso 1 1 d D . .
H1Y H 0.293(4) 0.196(2) 0.2848(10) 0.039(17) Uiso 1 1 d D . .
H2X H 0.704(4) 0.306(2) 0.2075(11) 0.036(17) Uiso 1 1 d D . .
H2Y H 0.681(3) 0.3651(17) 0.168(2) 0.014(13) Uiso 1 1 d D . .
H3X H 0.798(4) 0.447(2) 0.5348(10) 0.030(15) Uiso 1 1 d D . .
H3Y H 0.824(2) 0.3946(17) 0.5805(18) 0.004(11) Uiso 1 1 d D . .
H4X H 0.190(3) 0.116(2) 0.911(2) 0.027(10) Uiso 1 1 d D . .
H4Y H 0.211(4) 0.0552(19) 0.9565(12) 0.027(10) Uiso 1 1 d D . .
H29X H 0.311(4) 0.709(3) 0.6189(11) 0.05(2) Uiso 1 1 d D . .
H29Y H 0.261(4) 0.6513(12) 0.6746(19) 0.033(16) Uiso 1 1 d D . .
H30X H 0.181(4) 0.010(3) 1.053(2) 0.039(18) Uiso 1 1 d D . .
H30Y H 0.144(5) -0.0433(14) 1.040(3) 0.10(3) Uiso 1 1 d D . .
H32X H 0.852(5) 0.5496(13) 0.448(3) 0.08(3) Uiso 1 1 d D . .
H32Y H 0.820(5) 0.489(3) 0.437(2) 0.07(2) Uiso 1 1 d D . .
H33X H 0.816(4) 0.465(4) 0.369(2) 0.11(3) Uiso 1 1 d D . .
H33Y H 0.762(4) 0.4017(13) 0.423(2) 0.046(19) Uiso 1 1 d D . .
H35X H 0.677(4) 0.266(3) 0.303(2) 0.05(2) Uiso 1 1 d D . .
H35Y H 0.647(4) 0.2052(10) 0.296(3) 0.06(2) Uiso 1 1 d D . .
H36X H 0.320(5) 0.242(3) 0.186(3) 0.09(3) Uiso 1 1 d D . .
H36Y H 0.365(6) 0.294(3) 0.205(4) 0.12(4) Uiso 1 1 d D . .
H38X H 0.262(3) 0.1527(13) 0.1760(16) 0.024(14) Uiso 1 1 d D . .
H38Y H 0.308(3) 0.207(2) 0.1165(12) 0.034(17) Uiso 1 1 d D . .
H39X H 0.197(4) 0.040(2) 0.1303(9) 0.041(18) Uiso 1 1 d D . .
H39Y H 0.239(4) 0.0984(12) 0.073(2) 0.046(19) Uiso 1 1 d D . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.350(5) . ?
C1 C2 1.373(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.389(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.389(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(6) . ?
C4 H4 0.9500 . ?
C5 N1 1.353(5) . ?
C5 C6 1.550(6) . ?
C6 C13 1.537(6) . ?
C6 C7 1.542(5) . ?
C6 C8 1.548(6) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 N2 1.349(5) . ?
C8 C9 1.398(6) . ?
C9 C10 1.386(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.383(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.388(6) . ?
C11 H11 0.9500 . ?
C12 N2 1.338(6) . ?
C12 H12 0.9500 . ?
C13 N3 1.344(5) . ?
C13 C14 1.406(6) . ?
C14 N4 1.331(6) . ?
C14 H14 0.9500 . ?
C15 N4 1.332(5) . ?
C15 C16 1.397(6) . ?
C15 H15 0.9500 . ?
C16 N3 1.336(5) . ?
C16 C22 1.539(6) . ?
C17 N5 1.340(5) . ?
C17 C18 1.384(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.383(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.380(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.393(6) . ?
C20 H20 0.9500 . ?
C21 N5 1.357(6) . ?
C21 C22 1.543(6) . ?
C22 C23 1.535(6) . ?
C22 C24 1.557(6) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 N6 1.358(5) . ?
C24 C25 1.383(6) . ?
C25 C26 1.396(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.386(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.375(6) . ?
C27 H27 0.9500 . ?
C28 N6 1.351(5) . ?
C28 H28 0.9500 . ?
C29 N7 1.334(6) . ?
C29 C30 1.377(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.385(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.362(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.395(6) . ?
C32 H32 0.9500 . ?
C33 N7 1.353(6) . ?
C33 C34 1.534(6) . ?
C34 C41 1.542(6) . ?
C34 C36 1.544(6) . ?
C34 C35 1.546(6) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 N8 1.349(6) . ?
C36 C37 1.397(6) . ?
C37 C38 1.387(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.390(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.384(6) . ?
C39 H39 0.9500 . ?
C40 N8 1.346(5) . ?
C40 H40 0.9500 . ?
C41 N9 1.347(5) . ?
C41 C42 1.385(6) . ?
C42 N10 1.334(6) . ?
C42 H42 0.9500 . ?
C43 N10 1.340(6) . ?
C43 C44 1.396(6) . ?
C43 H43 0.9500 . ?
C44 N9 1.345(5) . ?
C44 C50 1.546(6) . ?
C45 N11 1.343(6) . ?
C45 C46 1.381(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.374(7) . ?
C46 H46 0.9500 . ?
C47 C48 1.374(7) . ?
C47 H47 0.9500 . ?
C48 C49 1.389(6) . ?
C48 H48 0.9500 . ?
C49 N11 1.339(6) . ?
C49 C50 1.552(6) . ?
C50 C51 1.537(6) . ?
C50 C52 1.543(6) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 N12 1.354(5) . ?
C52 C53 1.392(6) . ?
C53 C54 1.375(7) . ?
C53 H53 0.9500 . ?
C54 C55 1.390(6) . ?
C54 H54 0.9500 . ?
C55 C56 1.379(6) . ?
C55 H55 0.9500 . ?
C56 N12 1.341(6) . ?
C56 H56 0.9500 . ?
C57 N13 1.347(5) . ?
C57 C58 1.378(6) . ?
C57 H57 0.9500 . ?
C58 C59 1.396(7) . ?
C58 H58 0.9500 . ?
C59 C60 1.399(6) . ?
C59 H59 0.9500 . ?
C60 C61 1.387(6) . ?
C60 H60 0.9500 . ?
C61 N13 1.348(6) . ?
C61 C62 1.553(6) . ?
C62 C63 1.529(6) . ?
C62 C69 1.546(6) . ?
C62 C64 1.547(6) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 N14 1.346(6) . ?
C64 C65 1.393(6) . ?
C65 C66 1.397(6) . ?
C65 H65 0.9500 . ?
C66 C67 1.376(7) . ?
C66 H66 0.9500 . ?
C67 C68 1.377(6) . ?
C67 H67 0.9500 . ?
C68 N14 1.365(5) . ?
C68 H68 0.9500 . ?
C69 N15 1.338(5) . ?
C69 C70 1.397(6) . ?
C70 N16 1.328(5) . ?
C70 H70 0.9500 . ?
C71 N16 1.333(6) . ?
C71 C72 1.395(6) . ?
C71 H71 0.9500 . ?
C72 N15 1.346(5) . ?
C72 C78 1.542(6) . ?
C73 N17 1.356(5) . ?
C73 C74 1.375(6) . ?
C73 H73 0.9500 . ?
C74 C75 1.381(6) . ?
C74 H74 0.9500 . ?
C75 C76 1.377(6) . ?
C75 H75 0.9500 . ?
C76 C77 1.393(6) . ?
C76 H76 0.9500 . ?
C77 N17 1.352(5) . ?
C77 C78 1.554(6) . ?
C78 C79 1.541(5) . ?
C78 C80 1.553(6) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 N18 1.351(5) . ?
C80 C81 1.390(6) . ?
C81 C82 1.383(6) . ?
C81 H81 0.9500 . ?
C82 C83 1.386(6) . ?
C82 H82 0.9500 . ?
C83 C84 1.381(6) . ?
C83 H83 0.9500 . ?
C84 N18 1.340(5) . ?
C84 H84 0.9500 . ?
C85 N19 1.348(5) . ?
C85 C86 1.389(6) . ?
C85 H85 0.9500 . ?
C86 C87 1.383(6) . ?
C86 H86 0.9500 . ?
C87 C88 1.382(6) . ?
C87 H87 0.9500 . ?
C88 C89 1.392(6) . ?
C88 H88 0.9500 . ?
C89 N19 1.347(5) . ?
C89 C90 1.551(6) . ?
C90 C91 1.530(5) . ?
C90 C97 1.543(6) . ?
C90 C92 1.553(5) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 N20 1.352(5) . ?
C92 C93 1.388(6) . ?
C93 C94 1.394(6) . ?
C93 H93 0.9500 . ?
C94 C95 1.390(6) . ?
C94 H94 0.9500 . ?
C95 C96 1.370(6) . ?
C95 H95 0.9500 . ?
C96 N20 1.350(5) . ?
C96 H96 0.9500 . ?
C97 N21 1.341(5) . ?
C97 C98 1.409(6) . ?
C98 N22 1.333(6) . ?
C98 H98 0.9500 . ?
C99 N22 1.335(5) . ?
C99 C100 1.396(6) . ?
C99 H99 0.9500 . ?
C100 N21 1.339(5) . ?
C100 C106 1.546(6) . ?
C101 N23 1.344(6) . ?
C101 C102 1.375(6) . ?
C101 H101 0.9500 . ?
C102 C103 1.377(7) . ?
C102 H102 0.9500 . ?
C103 C104 1.370(7) . ?
C103 H103 0.9500 . ?
C104 C205 1.393(6) . ?
C104 H104 0.9500 . ?
C106 C107 1.539(6) . ?
C106 C205 1.542(6) . ?
C106 C108 1.554(6) . ?
C107 H10A 0.9800 . ?
C107 H10B 0.9800 . ?
C107 H10C 0.9800 . ?
C108 N24 1.351(6) . ?
C108 C109 1.384(6) . ?
C109 C110 1.382(7) . ?
C109 H109 0.9500 . ?
C110 C111 1.373(7) . ?
C110 H110 0.9500 . ?
C111 C112 1.394(6) . ?
C111 H111 0.9500 . ?
C112 N24 1.343(5) . ?
C112 H112 0.9500 . ?
C113 F3 1.325(5) . ?
C113 F1 1.326(5) . ?
C113 F2 1.334(5) . ?
C113 S1 1.829(5) . ?
C115 F8 1.275(8) . ?
C115 F7 1.322(8) . ?
C115 F9 1.325(7) . ?
C115 S3 1.759(6) . ?
C116 F12 1.286(6) . ?
C116 F13 1.339(5) . ?
C116 F10 1.347(6) . ?
C116 S4 1.799(5) . ?
C117 F16 1.327(5) . ?
C117 F14 1.329(5) . ?
C117 F15 1.338(5) . ?
C117 S5 1.826(5) . ?
C118 F18 1.330(5) . ?
C118 F17 1.333(5) . ?
C118 F19 1.334(5) . ?
C118 S6 1.822(5) . ?
C120 F23 1.323(5) . ?
C120 F24 1.336(5) . ?
C120 F25 1.343(5) . ?
C120 S8 1.823(5) . ?
C205 N23 1.347(6) . ?
N1 Z1 2.148(4) . ?
N2 Z1 2.177(3) . ?
N3 Z1 2.154(4) . ?
N5 Z1 2.167(4) . ?
N6 Z1 2.163(3) . ?
N7 Z2 2.163(4) . ?
N8 Z2 2.163(4) . ?
N9 Z2 2.144(4) . ?
N11 Z2 2.164(3) . ?
N12 Z2 2.142(4) . ?
N13 Z3 2.167(4) . ?
N14 Z3 2.150(4) . ?
N15 Z3 2.141(3) . ?
N17 Z3 2.139(4) . ?
N18 Z3 2.169(3) . ?
N19 Z4 2.173(3) . ?
N20 Z4 2.146(4) . ?
N21 Z4 2.150(3) . ?
N23 Z4 2.166(4) . ?
N24 Z4 2.161(4) . ?
O1 Z1 2.040(3) . ?
O1 H1X 0.85(2) . ?
O1 H1Y 0.84(2) . ?
O2 Z2 2.039(3) . ?
O2 H2X 0.85(2) . ?
O2 H2Y 0.835(19) . ?
O3 Z3 2.042(3) . ?
O3 H3X 0.849(19) . ?
O3 H3Y 0.854(19) . ?
O4 Z4 2.035(3) . ?
O4 H4X 0.835(19) . ?
O4 H4Y 0.859(19) . ?
O5 S1 1.447(3) . ?
O6 S1 1.449(3) . ?
O7 S1 1.432(3) . ?
O11 S3 1.443(5) . ?
O12 S3 1.448(4) . ?
O13 S3 1.398(5) . ?
O14 S4 1.440(3) . ?
O15 S4 1.451(3) . ?
O16 S4 1.438(3) . ?
O17 S5 1.452(3) . ?
O18 S5 1.443(3) . ?
O19 S5 1.436(3) . ?
O20 S6 1.445(3) . ?
O21 S6 1.453(3) . ?
O22 S6 1.441(3) . ?
O26 S8 1.443(3) . ?
O27 S8 1.452(3) . ?
O28 S8 1.446(3) . ?
O29 H29X 0.853(19) . ?
O29 H29Y 0.865(19) . ?
O30 H30X 0.872(19) . ?
O30 H30Y 0.86(2) . ?
O32 H32X 0.865(19) . ?
O32 H32Y 0.858(19) . ?
O33 H33X 0.85(2) . ?
O33 H33Y 0.85(2) . ?
O35 H35X 0.867(19) . ?
O35 H35Y 0.862(19) . ?
O36 H36X 0.851(19) . ?
O36 H36Y 0.86(2) . ?
O38 H38X 0.855(19) . ?
O38 H38Y 0.860(19) . ?
O39 H39X 0.858(19) . ?
O39 H39Y 0.846(19) . ?
O8A S2A 1.399(2) . ?
O9A S2A 1.379(2) . ?
O10A S2A 1.406(3) . ?
S2A C114 1.844(3) . ?
F4A C114 1.24102(16) . ?
F5A C114 1.5711(2) . ?
F6A C114 1.3412(2) . ?
S2B O9B 1.303(8) . ?
S2B O10B 1.443(7) . ?
S2B O8B 1.611(8) . ?
S2B C200 1.863(9) . ?
F4B C200 1.406(11) . ?
F5B C200 1.204(11) . ?
F6B C200 1.302(11) . ?
F6B F6B 1.683(11) 2_665 ?
C119 F20A 1.318(8) . ?
C119 F21A 1.331(7) . ?
C119 F22A 1.354(7) . ?
C119 S7A 1.812(7) . ?
S7A O23A 1.443(4) . ?
S7A O25A 1.444(4) . ?
S7A O24A 1.471(6) . ?
O23B S7B 1.464(11) . ?
O24B S7B 1.466(18) . ?
O25B S7B 1.433(13) . ?
S7B C201 1.791(17) . ?
F20B C201 1.331(19) . ?
F21B C201 1.325(19) . ?
F22B C201 1.330(18) . ?

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
N1 C1 C2 123.4(4) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C1 C2 C3 118.1(4) . . ?
C1 C2 H2 120.9 . . ?
C3 C2 H2 120.9 . . ?
C4 C3 C2 118.9(4) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C5 C4 C3 120.2(4) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
N1 C5 C4 120.5(4) . . ?
N1 C5 C6 117.9(4) . . ?
C4 C5 C6 121.6(4) . . ?
C13 C6 C7 108.1(4) . . ?
C13 C6 C8 111.0(3) . . ?
C7 C6 C8 110.1(3) . . ?
C13 C6 C5 111.0(3) . . ?
C7 C6 C5 110.0(3) . . ?
C8 C6 C5 106.7(3) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 C9 120.8(4) . . ?
N2 C8 C6 118.1(4) . . ?
C9 C8 C6 121.0(4) . . ?
C10 C9 C8 119.2(5) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
C11 C10 C9 119.4(4) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C10 C11 C12 118.4(4) . . ?
C10 C11 H11 120.8 . . ?
C12 C11 H11 120.8 . . ?
N2 C12 C11 122.5(4) . . ?
N2 C12 H12 118.7 . . ?
C11 C12 H12 118.7 . . ?
N3 C13 C14 118.4(4) . . ?
N3 C13 C6 119.3(4) . . ?
C14 C13 C6 122.3(4) . . ?
N4 C14 C13 121.9(4) . . ?
N4 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
N4 C15 C16 121.9(4) . . ?
N4 C15 H15 119.0 . . ?
C16 C15 H15 119.0 . . ?
N3 C16 C15 119.1(4) . . ?
N3 C16 C22 119.3(4) . . ?
C15 C16 C22 121.6(4) . . ?
N5 C17 C18 123.3(4) . . ?
N5 C17 H17 118.3 . . ?
C18 C17 H17 118.3 . . ?
C19 C18 C17 117.9(4) . . ?
C19 C18 H18 121.0 . . ?
C17 C18 H18 121.0 . . ?
C20 C19 C18 119.6(4) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C19 C20 C21 119.8(4) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
N5 C21 C20 120.6(4) . . ?
N5 C21 C22 117.0(4) . . ?
C20 C21 C22 122.4(4) . . ?
C23 C22 C16 109.2(3) . . ?
C23 C22 C21 109.9(4) . . ?
C16 C22 C21 110.6(3) . . ?
C23 C22 C24 108.7(3) . . ?
C16 C22 C24 109.0(3) . . ?
C21 C22 C24 109.4(3) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N6 C24 C25 120.5(4) . . ?
N6 C24 C22 117.1(4) . . ?
C25 C24 C22 122.4(4) . . ?
C24 C25 C26 120.1(4) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C27 C26 C25 119.3(4) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C28 C27 C26 117.7(4) . . ?
C28 C27 H27 121.2 . . ?
C26 C27 H27 121.2 . . ?
N6 C28 C27 123.8(4) . . ?
N6 C28 H28 118.1 . . ?
C27 C28 H28 118.1 . . ?
N7 C29 C30 123.2(4) . . ?
N7 C29 H29 118.4 . . ?
C30 C29 H29 118.4 . . ?
C29 C30 C31 118.1(4) . . ?
C29 C30 H30 121.0 . . ?
C31 C30 H30 121.0 . . ?
C32 C31 C30 119.3(4) . . ?
C32 C31 H31 120.4 . . ?
C30 C31 H31 120.4 . . ?
C31 C32 C33 120.4(4) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
N7 C33 C32 120.0(4) . . ?
N7 C33 C34 118.0(4) . . ?
C32 C33 C34 122.0(4) . . ?
C33 C34 C41 109.8(4) . . ?
C33 C34 C36 108.7(3) . . ?
C41 C34 C36 110.9(3) . . ?
C33 C34 C35 109.8(3) . . ?
C41 C34 C35 108.7(3) . . ?
C36 C34 C35 108.9(4) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N8 C36 C37 120.9(4) . . ?
N8 C36 C34 116.5(4) . . ?
C37 C36 C34 122.5(4) . . ?
C38 C37 C36 119.7(4) . . ?
C38 C37 H37 120.1 . . ?
C36 C37 H37 120.1 . . ?
C37 C38 C39 118.9(4) . . ?
C37 C38 H38 120.6 . . ?
C39 C38 H38 120.6 . . ?
C40 C39 C38 118.5(4) . . ?
C40 C39 H39 120.7 . . ?
C38 C39 H39 120.7 . . ?
N8 C40 C39 122.8(4) . . ?
N8 C40 H40 118.6 . . ?
C39 C40 H40 118.6 . . ?
N9 C41 C42 119.3(4) . . ?
N9 C41 C34 118.7(4) . . ?
C42 C41 C34 122.0(4) . . ?
N10 C42 C41 122.2(4) . . ?
N10 C42 H42 118.9 . . ?
C41 C42 H42 118.9 . . ?
N10 C43 C44 121.8(4) . . ?
N10 C43 H43 119.1 . . ?
C44 C43 H43 119.1 . . ?
N9 C44 C43 119.0(4) . . ?
N9 C44 C50 118.4(4) . . ?
C43 C44 C50 122.6(4) . . ?
N11 C45 C46 123.2(5) . . ?
N11 C45 H45 118.4 . . ?
C46 C45 H45 118.4 . . ?
C47 C46 C45 117.4(5) . . ?
C47 C46 H46 121.3 . . ?
C45 C46 H46 121.3 . . ?
C48 C47 C46 119.8(4) . . ?
C48 C47 H47 120.1 . . ?
C46 C47 H47 120.1 . . ?
C47 C48 C49 120.1(5) . . ?
C47 C48 H48 119.9 . . ?
C49 C48 H48 119.9 . . ?
N11 C49 C48 120.1(4) . . ?
N11 C49 C50 118.2(4) . . ?
C48 C49 C50 121.7(4) . . ?
C51 C50 C52 109.5(3) . . ?
C51 C50 C44 108.2(4) . . ?
C52 C50 C44 110.9(3) . . ?
C51 C50 C49 110.2(4) . . ?
C52 C50 C49 107.6(4) . . ?
C44 C50 C49 110.5(3) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N12 C52 C53 120.0(4) . . ?
N12 C52 C50 117.6(4) . . ?
C53 C52 C50 122.3(4) . . ?
C54 C53 C52 120.5(4) . . ?
C54 C53 H53 119.8 . . ?
C52 C53 H53 119.8 . . ?
C53 C54 C55 119.2(4) . . ?
C53 C54 H54 120.4 . . ?
C55 C54 H54 120.4 . . ?
C56 C55 C54 117.8(4) . . ?
C56 C55 H55 121.1 . . ?
C54 C55 H55 121.1 . . ?
N12 C56 C55 123.3(4) . . ?
N12 C56 H56 118.3 . . ?
C55 C56 H56 118.3 . . ?
N13 C57 C58 123.4(4) . . ?
N13 C57 H57 118.3 . . ?
C58 C57 H57 118.3 . . ?
C57 C58 C59 118.6(4) . . ?
C57 C58 H58 120.7 . . ?
C59 C58 H58 120.7 . . ?
C58 C59 C60 118.3(4) . . ?
C58 C59 H59 120.8 . . ?
C60 C59 H59 120.8 . . ?
C61 C60 C59 119.5(4) . . ?
C61 C60 H60 120.2 . . ?
C59 C60 H60 120.2 . . ?
N13 C61 C60 121.8(4) . . ?
N13 C61 C62 116.7(4) . . ?
C60 C61 C62 121.4(4) . . ?
C63 C62 C69 108.8(3) . . ?
C63 C62 C64 110.0(3) . . ?
C69 C62 C64 110.0(3) . . ?
C63 C62 C61 109.8(4) . . ?
C69 C62 C61 109.1(3) . . ?
C64 C62 C61 109.2(3) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N14 C64 C65 121.5(4) . . ?
N14 C64 C62 117.6(4) . . ?
C65 C64 C62 120.9(4) . . ?
C64 C65 C66 119.0(4) . . ?
C64 C65 H65 120.5 . . ?
C66 C65 H65 120.5 . . ?
C67 C66 C65 119.7(4) . . ?
C67 C66 H66 120.1 . . ?
C65 C66 H66 120.1 . . ?
C66 C67 C68 118.5(4) . . ?
C66 C67 H67 120.8 . . ?
C68 C67 H67 120.8 . . ?
N14 C68 C67 122.8(5) . . ?
N14 C68 H68 118.6 . . ?
C67 C68 H68 118.6 . . ?
N15 C69 C70 118.9(4) . . ?
N15 C69 C62 119.0(4) . . ?
C70 C69 C62 122.1(4) . . ?
N16 C70 C69 122.3(4) . . ?
N16 C70 H70 118.8 . . ?
C69 C70 H70 118.8 . . ?
N16 C71 C72 122.0(4) . . ?
N16 C71 H71 119.0 . . ?
C72 C71 H71 119.0 . . ?
N15 C72 C71 119.0(4) . . ?
N15 C72 C78 118.6(4) . . ?
C71 C72 C78 122.4(4) . . ?
N17 C73 C74 123.6(4) . . ?
N17 C73 H73 118.2 . . ?
C74 C73 H73 118.2 . . ?
C73 C74 C75 117.8(4) . . ?
C73 C74 H74 121.1 . . ?
C75 C74 H74 121.1 . . ?
C76 C75 C74 119.7(4) . . ?
C76 C75 H75 120.2 . . ?
C74 C75 H75 120.2 . . ?
C75 C76 C77 120.0(4) . . ?
C75 C76 H76 120.0 . . ?
C77 C76 H76 120.0 . . ?
N17 C77 C76 120.7(4) . . ?
N17 C77 C78 117.2(4) . . ?
C76 C77 C78 122.0(4) . . ?
C79 C78 C72 107.9(3) . . ?
C79 C78 C80 110.0(3) . . ?
C72 C78 C80 110.8(3) . . ?
C79 C78 C77 109.7(4) . . ?
C72 C78 C77 111.2(3) . . ?
C80 C78 C77 107.2(3) . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
N18 C80 C81 120.9(4) . . ?
N18 C80 C78 117.3(3) . . ?
C81 C80 C78 121.6(4) . . ?
C82 C81 C80 119.8(4) . . ?
C82 C81 H81 120.1 . . ?
C80 C81 H81 120.1 . . ?
C81 C82 C83 119.3(4) . . ?
C81 C82 H82 120.4 . . ?
C83 C82 H82 120.4 . . ?
C84 C83 C82 117.6(4) . . ?
C84 C83 H83 121.2 . . ?
C82 C83 H83 121.2 . . ?
N18 C84 C83 123.9(4) . . ?
N18 C84 H84 118.0 . . ?
C83 C84 H84 118.0 . . ?
N19 C85 C86 122.4(4) . . ?
N19 C85 H85 118.8 . . ?
C86 C85 H85 118.8 . . ?
C87 C86 C85 118.1(4) . . ?
C87 C86 H86 121.0 . . ?
C85 C86 H86 121.0 . . ?
C88 C87 C86 119.7(4) . . ?
C88 C87 H87 120.2 . . ?
C86 C87 H87 120.2 . . ?
C87 C88 C89 119.6(4) . . ?
C87 C88 H88 120.2 . . ?
C89 C88 H88 120.2 . . ?
N19 C89 C88 120.7(4) . . ?
N19 C89 C90 118.1(3) . . ?
C88 C89 C90 121.1(4) . . ?
C91 C90 C97 109.0(3) . . ?
C91 C90 C89 110.1(3) . . ?
C97 C90 C89 110.4(3) . . ?
C91 C90 C92 109.7(4) . . ?
C97 C90 C92 110.3(3) . . ?
C89 C90 C92 107.3(3) . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
N20 C92 C93 120.7(4) . . ?
N20 C92 C90 117.7(4) . . ?
C93 C92 C90 121.5(4) . . ?
C92 C93 C94 119.9(4) . . ?
C92 C93 H93 120.1 . . ?
C94 C93 H93 120.1 . . ?
C95 C94 C93 118.8(4) . . ?
C95 C94 H94 120.6 . . ?
C93 C94 H94 120.6 . . ?
C96 C95 C94 118.4(4) . . ?
C96 C95 H95 120.8 . . ?
C94 C95 H95 120.8 . . ?
N20 C96 C95 123.3(4) . . ?
N20 C96 H96 118.4 . . ?
C95 C96 H96 118.4 . . ?
N21 C97 C98 118.6(4) . . ?
N21 C97 C90 119.9(4) . . ?
C98 C97 C90 121.5(4) . . ?
N22 C98 C97 121.7(4) . . ?
N22 C98 H98 119.2 . . ?
C97 C98 H98 119.2 . . ?
N22 C99 C100 121.9(4) . . ?
N22 C99 H99 119.1 . . ?
C100 C99 H99 119.1 . . ?
N21 C100 C99 119.0(4) . . ?
N21 C100 C106 119.5(4) . . ?
C99 C100 C106 121.5(4) . . ?
N23 C101 C102 123.4(5) . . ?
N23 C101 H101 118.3 . . ?
C102 C101 H101 118.3 . . ?
C101 C102 C103 118.4(5) . . ?
C101 C102 H102 120.8 . . ?
C103 C102 H102 120.8 . . ?
C104 C103 C102 119.3(4) . . ?
C104 C103 H103 120.4 . . ?
C102 C103 H103 120.4 . . ?
C103 C104 C205 119.4(5) . . ?
C103 C104 H104 120.3 . . ?
C205 C104 H104 120.3 . . ?
C107 C106 C205 109.9(4) . . ?
C107 C106 C100 108.8(3) . . ?
C205 C106 C100 108.7(4) . . ?
C107 C106 C108 109.5(4) . . ?
C205 C106 C108 109.2(3) . . ?
C100 C106 C108 110.6(3) . . ?
C106 C107 H10A 109.5 . . ?
C106 C107 H10B 109.5 . . ?
H10A C107 H10B 109.5 . . ?
C106 C107 H10C 109.5 . . ?
H10A C107 H10C 109.5 . . ?
H10B C107 H10C 109.5 . . ?
N24 C108 C109 121.1(4) . . ?
N24 C108 C106 116.7(4) . . ?
C109 C108 C106 122.1(4) . . ?
C110 C109 C108 119.8(5) . . ?
C110 C109 H109 120.1 . . ?
C108 C109 H109 120.1 . . ?
C111 C110 C109 119.4(5) . . ?
C111 C110 H110 120.3 . . ?
C109 C110 H110 120.3 . . ?
C110 C111 C112 118.4(4) . . ?
C110 C111 H111 120.8 . . ?
C112 C111 H111 120.8 . . ?
N24 C112 C111 122.4(4) . . ?
N24 C112 H112 118.8 . . ?
C111 C112 H112 118.8 . . ?
F3 C113 F1 108.2(4) . . ?
F3 C113 F2 108.5(4) . . ?
F1 C113 F2 107.6(4) . . ?
F3 C113 S1 111.1(3) . . ?
F1 C113 S1 110.7(3) . . ?
F2 C113 S1 110.7(3) . . ?
F8 C115 F7 102.4(6) . . ?
F8 C115 F9 107.2(6) . . ?
F7 C115 F9 109.1(6) . . ?
F8 C115 S3 113.5(5) . . ?
F7 C115 S3 111.1(5) . . ?
F9 C115 S3 112.9(4) . . ?
F12 C116 F13 107.9(4) . . ?
F12 C116 F10 106.1(5) . . ?
F13 C116 F10 108.8(4) . . ?
F12 C116 S4 112.2(4) . . ?
F13 C116 S4 112.8(3) . . ?
F10 C116 S4 108.7(4) . . ?
F16 C117 F14 107.7(4) . . ?
F16 C117 F15 108.3(4) . . ?
F14 C117 F15 107.5(3) . . ?
F16 C117 S5 111.3(3) . . ?
F14 C117 S5 110.9(3) . . ?
F15 C117 S5 110.9(3) . . ?
F18 C118 F17 108.1(4) . . ?
F18 C118 F19 108.1(4) . . ?
F17 C118 F19 108.2(4) . . ?
F18 C118 S6 111.1(3) . . ?
F17 C118 S6 110.9(3) . . ?
F19 C118 S6 110.3(3) . . ?
F23 C120 F24 108.3(4) . . ?
F23 C120 F25 108.3(4) . . ?
F24 C120 F25 107.6(4) . . ?
F23 C120 S8 111.3(3) . . ?
F24 C120 S8 110.5(3) . . ?
F25 C120 S8 110.6(3) . . ?
N23 C205 C104 121.6(4) . . ?
N23 C205 C106 117.4(4) . . ?
C104 C205 C106 121.0(4) . . ?
C1 N1 C5 118.8(4) . . ?
C1 N1 Z1 120.4(3) . . ?
C5 N1 Z1 120.5(3) . . ?
C12 N2 C8 119.5(4) . . ?
C12 N2 Z1 121.0(3) . . ?
C8 N2 Z1 119.5(3) . . ?
C16 N3 C13 120.6(4) . . ?
C16 N3 Z1 119.5(3) . . ?
C13 N3 Z1 119.1(3) . . ?
C14 N4 C15 118.1(4) . . ?
C17 N5 C21 118.8(4) . . ?
C17 N5 Z1 120.4(3) . . ?
C21 N5 Z1 119.9(3) . . ?
C28 N6 C24 118.6(4) . . ?
C28 N6 Z1 120.5(3) . . ?
C24 N6 Z1 120.2(3) . . ?
C29 N7 C33 119.0(4) . . ?
C29 N7 Z2 120.6(3) . . ?
C33 N7 Z2 119.7(3) . . ?
C40 N8 C36 119.1(4) . . ?
C40 N8 Z2 119.7(3) . . ?
C36 N8 Z2 120.6(3) . . ?
C44 N9 C41 119.9(4) . . ?
C44 N9 Z2 119.8(3) . . ?
C41 N9 Z2 119.9(3) . . ?
C42 N10 C43 117.7(4) . . ?
C49 N11 C45 119.3(4) . . ?
C49 N11 Z2 119.8(3) . . ?
C45 N11 Z2 120.9(3) . . ?
C56 N12 C52 119.2(4) . . ?
C56 N12 Z2 120.3(3) . . ?
C52 N12 Z2 120.5(3) . . ?
C57 N13 C61 118.3(4) . . ?
C57 N13 Z3 120.6(3) . . ?
C61 N13 Z3 119.9(3) . . ?
C64 N14 C68 118.5(4) . . ?
C64 N14 Z3 120.2(3) . . ?
C68 N14 Z3 120.4(3) . . ?
C69 N15 C72 120.1(4) . . ?
C69 N15 Z3 119.8(3) . . ?
C72 N15 Z3 119.7(3) . . ?
C70 N16 C71 117.7(4) . . ?
C77 N17 C73 118.2(4) . . ?
C77 N17 Z3 120.9(3) . . ?
C73 N17 Z3 120.6(3) . . ?
C84 N18 C80 118.3(4) . . ?
C84 N18 Z3 121.8(3) . . ?
C80 N18 Z3 119.8(3) . . ?
C89 N19 C85 119.4(4) . . ?
C89 N19 Z4 120.1(3) . . ?
C85 N19 Z4 120.5(3) . . ?
C96 N20 C92 118.9(4) . . ?
C96 N20 Z4 120.3(3) . . ?
C92 N20 Z4 120.8(3) . . ?
C100 N21 C97 120.7(4) . . ?
C100 N21 Z4 119.8(3) . . ?
C97 N21 Z4 119.1(3) . . ?
C98 N22 C99 118.1(4) . . ?
C101 N23 C205 117.7(4) . . ?
C101 N23 Z4 120.9(3) . . ?
C205 N23 Z4 120.9(3) . . ?
C112 N24 C108 118.9(4) . . ?
C112 N24 Z4 119.9(3) . . ?
C108 N24 Z4 120.8(3) . . ?
Z1 O1 H1X 111(4) . . ?
Z1 O1 H1Y 131(4) . . ?
H1X O1 H1Y 115(5) . . ?
Z2 O2 H2X 122(4) . . ?
Z2 O2 H2Y 128(3) . . ?
H2X O2 H2Y 110(5) . . ?
Z3 O3 H3X 129(4) . . ?
Z3 O3 H3Y 118(3) . . ?
H3X O3 H3Y 113(5) . . ?
Z4 O4 H4X 117(4) . . ?
Z4 O4 H4Y 118(4) . . ?
H4X O4 H4Y 120(5) . . ?
H29X O29 H29Y 121(4) . . ?
H30X O30 H30Y 115(4) . . ?
H32X O32 H32Y 124(5) . . ?
H33X O33 H33Y 130(7) . . ?
H35X O35 H35Y 113(4) . . ?
H36X O36 H36Y 135(6) . . ?
H38X O38 H38Y 123(4) . . ?
H39X O39 H39Y 124(4) . . ?
O7 S1 O5 115.4(2) . . ?
O7 S1 O6 114.7(2) . . ?
O5 S1 O6 114.35(19) . . ?
O7 S1 C113 102.7(2) . . ?
O5 S1 C113 103.8(2) . . ?
O6 S1 C113 103.6(2) . . ?
O13 S3 O11 117.8(5) . . ?
O13 S3 O12 113.2(3) . . ?
O11 S3 O12 114.4(2) . . ?
O13 S3 C115 105.2(4) . . ?
O11 S3 C115 100.3(3) . . ?
O12 S3 C115 103.3(2) . . ?
O16 S4 O14 116.2(2) . . ?
O16 S4 O15 113.4(2) . . ?
O14 S4 O15 114.44(19) . . ?
O16 S4 C116 104.8(3) . . ?
O14 S4 C116 103.6(2) . . ?
O15 S4 C116 102.2(2) . . ?
O19 S5 O18 115.2(2) . . ?
O19 S5 O17 114.9(2) . . ?
O18 S5 O17 114.30(19) . . ?
O19 S5 C117 103.1(2) . . ?
O18 S5 C117 103.9(2) . . ?
O17 S5 C117 103.3(2) . . ?
O22 S6 O20 114.8(2) . . ?
O22 S6 O21 115.3(2) . . ?
O20 S6 O21 114.13(19) . . ?
O22 S6 C118 103.3(2) . . ?
O20 S6 C118 103.8(2) . . ?
O21 S6 C118 103.2(2) . . ?
O26 S8 O28 114.9(2) . . ?
O26 S8 O27 115.1(2) . . ?
O28 S8 O27 114.08(19) . . ?
O26 S8 C120 103.0(2) . . ?
O28 S8 C120 103.9(2) . . ?
O27 S8 C120 103.6(2) . . ?
O1 Z1 N1 93.51(13) . . ?
O1 Z1 N3 178.18(13) . . ?
N1 Z1 N3 87.38(13) . . ?
O1 Z1 N6 97.75(13) . . ?
N1 Z1 N6 98.65(13) . . ?
N3 Z1 N6 83.67(13) . . ?
O1 Z1 N5 93.08(14) . . ?
N1 Z1 N5 173.08(13) . . ?
N3 Z1 N5 85.97(14) . . ?
N6 Z1 N5 82.55(14) . . ?
O1 Z1 N2 93.60(13) . . ?
N1 Z1 N2 80.49(13) . . ?
N3 Z1 N2 84.98(13) . . ?
N6 Z1 N2 168.65(14) . . ?
N5 Z1 N2 96.99(13) . . ?
O2 Z2 N12 93.16(14) . . ?
O2 Z2 N9 178.90(13) . . ?
N12 Z2 N9 87.70(13) . . ?
O2 Z2 N7 97.31(14) . . ?
N12 Z2 N7 98.06(13) . . ?
N9 Z2 N7 83.24(13) . . ?
O2 Z2 N8 92.35(13) . . ?
N12 Z2 N8 174.46(13) . . ?
N9 Z2 N8 86.78(13) . . ?
N7 Z2 N8 81.77(13) . . ?
O2 Z2 N11 94.69(14) . . ?
N12 Z2 N11 80.78(13) . . ?
N9 Z2 N11 84.77(14) . . ?
N7 Z2 N11 167.99(14) . . ?
N8 Z2 N11 98.23(13) . . ?
O3 Z3 N17 93.90(13) . . ?
O3 Z3 N15 178.30(13) . . ?
N17 Z3 N15 87.29(13) . . ?
O3 Z3 N14 97.10(13) . . ?
N17 Z3 N14 98.79(13) . . ?
N15 Z3 N14 83.90(13) . . ?
O3 Z3 N13 92.67(13) . . ?
N17 Z3 N13 173.10(13) . . ?
N15 Z3 N13 86.09(14) . . ?
N14 Z3 N13 82.46(13) . . ?
O3 Z3 N18 93.40(13) . . ?
N17 Z3 N18 80.38(13) . . ?
N15 Z3 N18 85.60(13) . . ?
N14 Z3 N18 169.49(14) . . ?
N13 Z3 N18 97.14(13) . . ?
O4 Z4 N20 92.90(14) . . ?
O4 Z4 N21 178.71(13) . . ?
N20 Z4 N21 87.71(13) . . ?
O4 Z4 N24 92.59(14) . . ?
N20 Z4 N24 174.47(13) . . ?
N21 Z4 N24 86.78(14) . . ?
O4 Z4 N23 98.38(13) . . ?
N20 Z4 N23 98.23(13) . . ?
N21 Z4 N23 82.65(13) . . ?
N24 Z4 N23 81.61(14) . . ?
O4 Z4 N19 94.64(13) . . ?
N20 Z4 N19 80.70(13) . . ?
N21 Z4 N19 84.33(13) . . ?
N24 Z4 N19 98.19(13) . . ?
N23 Z4 N19 166.97(14) . . ?
O9A S2A O8A 120.18(17) . . ?
O9A S2A O10A 103.75(15) . . ?
O8A S2A O10A 118.7(2) . . ?
O9A S2A C114 110.73(18) . . ?
O8A S2A C114 97.70(14) . . ?
O10A S2A C114 104.64(12) . . ?
F4A C114 F6A 109.688(12) . . ?
F4A C114 F5A 99.183(15) . . ?
F6A C114 F5A 114.557(9) . . ?
F4A C114 S2A 117.92(9) . . ?
F6A C114 S2A 110.42(9) . . ?
F5A C114 S2A 104.74(7) . . ?
O9B S2B O10B 108.6(6) . . ?
O9B S2B O8B 111.9(5) . . ?
O10B S2B O8B 118.1(4) . . ?
O9B S2B C200 111.3(5) . . ?
O10B S2B C200 104.6(5) . . ?
O8B S2B C200 101.9(4) . . ?
C200 F6B F6B 106.2(6) . 2_665 ?
F5B C200 F6B 123.7(9) . . ?
F5B C200 F4B 110.0(9) . . ?
F6B C200 F4B 102.2(8) . . ?
F5B C200 S2B 103.4(7) . . ?
F6B C200 S2B 111.3(6) . . ?
F4B C200 S2B 105.0(6) . . ?
F20A C119 F21A 107.6(6) . . ?
F20A C119 F22A 109.0(6) . . ?
F21A C119 F22A 103.4(7) . . ?
F20A C119 S7A 113.0(5) . . ?
F21A C119 S7A 112.7(7) . . ?
F22A C119 S7A 110.6(4) . . ?
O23A S7A O25A 116.8(3) . . ?
O23A S7A O24A 113.4(4) . . ?
O25A S7A O24A 114.6(5) . . ?
O23A S7A C119 103.7(3) . . ?
O25A S7A C119 103.6(3) . . ?
O24A S7A C119 102.4(3) . . ?
O25B S7B O23B 111.9(10) . . ?
O25B S7B O24B 109.7(17) . . ?
O23B S7B O24B 121.1(14) . . ?
O25B S7B C201 101.8(10) . . ?
O23B S7B C201 106.8(10) . . ?
O24B S7B C201 103.3(15) . . ?
F21B C201 F22B 114(3) . . ?
F21B C201 F20B 105(2) . . ?
F22B C201 F20B 103.9(19) . . ?
F21B C201 S7B 114(2) . . ?
F22B C201 S7B 111.9(15) . . ?
F20B C201 S7B 105.8(15) . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.647
_refine_diff_density_min         -1.277
_refine_diff_density_rms         0.127

# start Validation Reply Form
_vrf_PLAT214_shelxl              
;
PROBLEM: Atom O13 (Anion/Solvent) ADP max/min Ratio 6.6 prolat
RESPONSE: Originates from disordered outer sphere water molecule.
;
_vrf_PLAT434_shelxl              
;
PROBLEM: Short Inter HL..HL Contact F10 .. F20B .. 2.17 Ang.
RESPONSE: Atom F20B is part of a disordered outer sphere triflate counterion that was modeled satisfactorily over two positions, which is near F10 of another slightly disordered triflate ion.
;
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1060295'
_audit_update_record             
;
2015-04-18 deposited with the CCDC.
2015-06-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            jwj279
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H32.50 F6 N6 O10 S2 Zn'
_chemical_formula_weight         880.61

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'
F F 0.0171 0.0103 '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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.0677(5)
_cell_length_b                   13.3087(6)
_cell_length_c                   13.5558(6)
_cell_angle_alpha                71.5910(10)
_cell_angle_beta                 78.6680(10)
_cell_angle_gamma                67.2350(10)
_cell_volume                     1740.65(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9854
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      25.35

_exptl_crystal_description       shards
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             901
_exptl_absorpt_coefficient_mu    0.924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8087
_exptl_absorpt_correction_T_max  0.8815
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-I CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_reflns_number            27273
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0260
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.59
_diffrn_reflns_theta_max         25.35
_reflns_number_total             6242
_reflns_number_gt                5464
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SHELXS-97
_computing_structure_refinement  SHELXL-97
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0405P)²+1.5998P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6242
_refine_ls_number_parameters     541
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0341
_refine_ls_wR_factor_ref         0.0856
_refine_ls_wR_factor_gt          0.0814
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0989(2) 0.2879(2) 0.47433(18) 0.0233(5) Uani 1 1 d . . .
H1 H 0.1836 0.2326 0.4681 0.028 Uiso 1 1 calc R . .
C2 C 0.0514(3) 0.3728(2) 0.38595(19) 0.0245(5) Uani 1 1 d . . .
H2 H 0.1009 0.3741 0.3201 0.029 Uiso 1 1 calc R . .
C3 C -0.0692(3) 0.4550(2) 0.39622(19) 0.0242(5) Uani 1 1 d . . .
H3 H -0.1042 0.5149 0.3374 0.029 Uiso 1 1 calc R . .
C4 C -0.1388(2) 0.4494(2) 0.49304(19) 0.0233(5) Uani 1 1 d . . .
H4 H -0.2216 0.5064 0.5012 0.028 Uiso 1 1 calc R . .
C5 C -0.0879(2) 0.36050(19) 0.57895(18) 0.0188(5) Uani 1 1 d . . .
C6 C -0.1639(2) 0.34926(19) 0.68798(18) 0.0201(5) Uani 1 1 d . . .
C7 C -0.2931(2) 0.4510(2) 0.6821(2) 0.0291(6) Uani 1 1 d . . .
H7A H -0.2734 0.5210 0.6608 0.044 Uiso 1 1 calc R . .
H7B H -0.3427 0.4446 0.7508 0.044 Uiso 1 1 calc R . .
H7C H -0.3456 0.4523 0.6310 0.044 Uiso 1 1 calc R . .
C8 C -0.0816(2) 0.3479(2) 0.76846(18) 0.0206(5) Uani 1 1 d . . .
C9 C -0.1293(3) 0.4244(2) 0.82948(19) 0.0274(6) Uani 1 1 d . . .
H9 H -0.2163 0.4777 0.8242 0.033 Uiso 1 1 calc R . .
C10 C -0.0505(3) 0.4228(2) 0.89738(19) 0.0300(6) Uani 1 1 d . . .
H10 H -0.0829 0.4743 0.9396 0.036 Uiso 1 1 calc R . .
C11 C 0.0751(3) 0.3463(2) 0.9034(2) 0.0307(6) Uani 1 1 d . . .
H11 H 0.1319 0.3447 0.9485 0.037 Uiso 1 1 calc R . .
C12 C 0.1171(3) 0.2716(2) 0.84262(19) 0.0260(6) Uani 1 1 d . . .
H12 H 0.2043 0.2185 0.8466 0.031 Uiso 1 1 calc R . .
C13 C -0.1957(2) 0.2385(2) 0.72065(17) 0.0190(5) Uani 1 1 d . . .
C14 C -0.3244(2) 0.2408(2) 0.73797(18) 0.0216(5) Uani 1 1 d . . .
H14 H -0.3957 0.3108 0.7292 0.026 Uiso 1 1 calc R . .
C15 C -0.3477(2) 0.1406(2) 0.76805(18) 0.0235(5) Uani 1 1 d . . .
H15 H -0.4354 0.1409 0.7803 0.028 Uiso 1 1 calc R . .
C16 C -0.2431(2) 0.0395(2) 0.78028(18) 0.0232(5) Uani 1 1 d . . .
H16 H -0.2579 -0.0303 0.8013 0.028 Uiso 1 1 calc R . .
C17 C -0.1156(2) 0.0413(2) 0.76132(18) 0.0192(5) Uani 1 1 d . . .
C18 C 0.2414(2) -0.0181(2) 0.89362(18) 0.0203(5) Uani 1 1 d . . .
H18 H 0.2833 0.0360 0.8778 0.024 Uiso 1 1 calc R . .
C19 C 0.2757(3) -0.1091(2) 0.97934(19) 0.0262(6) Uani 1 1 d . . .
H19 H 0.3403 -0.1176 1.0211 0.031 Uiso 1 1 calc R . .
C20 C 0.2161(3) -0.1865(2) 1.0034(2) 0.0314(6) Uani 1 1 d . . .
H20 H 0.2357 -0.2486 1.0637 0.038 Uiso 1 1 calc R . .
C21 C 0.1270(3) -0.1733(2) 0.9390(2) 0.0353(7) Uani 1 1 d . . .
H21 H 0.0860 -0.2280 0.9539 0.042 Uiso 1 1 calc R . .
C22 C 0.0956(2) -0.0814(2) 0.85229(19) 0.0204(5) Uani 1 1 d . . .
C23 C 0.0050(2) -0.0701(2) 0.7728(2) 0.0225(5) Uani 1 1 d . . .
C24 C -0.0434(3) -0.1712(2) 0.8100(2) 0.0346(7) Uani 1 1 d . . .
H24A H 0.0323 -0.2418 0.8160 0.052 Uiso 1 1 calc R . .
H24B H -0.0999 -0.1651 0.7595 0.052 Uiso 1 1 calc R . .
H24C H -0.0934 -0.1711 0.8782 0.052 Uiso 1 1 calc R . .
C25 C 0.0885(2) -0.0737(2) 0.66708(19) 0.0224(5) Uani 1 1 d . . .
C26 C 0.1146(3) -0.1593(2) 0.6190(2) 0.0372(7) Uani 1 1 d . . .
H26 H 0.0721 -0.2133 0.6477 0.045 Uiso 1 1 calc R . .
C27 C 0.2586(3) -0.0899(2) 0.4929(2) 0.0323(6) Uani 1 1 d . . .
H27 H 0.3202 -0.0941 0.4333 0.039 Uiso 1 1 calc R . .
C28 C 0.2302(3) -0.0046(2) 0.53930(19) 0.0257(6) Uani 1 1 d . . .
H28 H 0.2723 0.0497 0.5102 0.031 Uiso 1 1 calc R . .
C29 C 0.4890(2) 0.2376(2) 0.27164(19) 0.0246(5) Uani 1 1 d . . .
C30 C 0.6246(3) 0.5332(3) 0.0762(2) 0.0369(7) Uani 1 1 d . . .
N1 N 0.03096(19) 0.28024(16) 0.56807(15) 0.0186(4) Uani 1 1 d . . .
N2 N 0.04069(19) 0.27016(16) 0.77799(15) 0.0199(4) Uani 1 1 d . . .
N3 N -0.09355(18) 0.13975(16) 0.73196(14) 0.0168(4) Uani 1 1 d . . .
N4 N 0.15187(18) -0.00221(16) 0.83140(15) 0.0178(4) Uani 1 1 d . . .
N5 N 0.14524(19) 0.00516(16) 0.62415(15) 0.0209(4) Uani 1 1 d . . .
N6 N 0.2001(3) -0.1674(2) 0.5312(2) 0.0476(7) Uani 1 1 d . . .
O1 O 0.29355(17) 0.13873(15) 0.66320(15) 0.0261(4) Uani 1 1 d D . .
O2 O 0.45296(19) 0.11656(17) 0.17173(14) 0.0343(5) Uani 1 1 d . . .
O3 O 0.48363(18) 0.03717(15) 0.35626(15) 0.0323(4) Uani 1 1 d . . .
O4 O 0.28051(17) 0.18655(17) 0.30078(15) 0.0339(4) Uani 1 1 d . . .
O5 O 0.82914(18) 0.44282(15) 0.17814(15) 0.0333(4) Uani 1 1 d . . .
O6 O 0.6212(2) 0.4334(2) 0.27195(16) 0.0517(6) Uani 1 1 d . . .
O7 O 0.65802(19) 0.61153(19) 0.21311(18) 0.0451(5) Uani 1 1 d . . .
O8 O 0.37177(19) 0.31480(16) 0.61002(15) 0.0282(4) Uani 1 1 d D . .
O9 O 0.5722(2) 0.3855(2) 0.48887(18) 0.0464(6) Uani 1 1 d D . .
F1 F 0.61930(14) 0.19916(13) 0.25151(12) 0.0325(4) Uani 1 1 d . . .
F2 F 0.43980(16) 0.33340(13) 0.19949(12) 0.0369(4) Uani 1 1 d . . .
F3 F 0.46316(16) 0.26192(13) 0.36354(12) 0.0352(4) Uani 1 1 d . . .
F4 F 0.67972(18) 0.59779(17) 0.00019(13) 0.0519(5) Uani 1 1 d . . .
F5 F 0.49512(17) 0.5888(2) 0.08287(15) 0.0610(6) Uani 1 1 d . . .
F6 F 0.6475(2) 0.44050(19) 0.04834(15) 0.0580(6) Uani 1 1 d . . .
S1 S 0.41842(6) 0.13356(5) 0.27459(5) 0.02253(14) Uani 1 1 d . . .
S2 S 0.69176(6) 0.50021(6) 0.19895(5) 0.02651(15) Uani 1 1 d . . .
Zn1 Zn 0.10321(2) 0.14004(2) 0.69764(2) 0.01625(9) Uani 1 1 d . . .
O10A O 0.3878(4) 0.1577(6) -0.0329(3) 0.042(2) Uani 0.552(12) 1 d PD A 1
O10B O 0.4224(5) 0.0754(6) -0.0170(4) 0.032(2) Uani 0.448(12) 1 d PD A 2
H1A H 0.316(3) 0.197(2) 0.643(3) 0.050(10) Uiso 1 1 d D . .
H1B H 0.357(3) 0.078(2) 0.662(3) 0.053(10) Uiso 1 1 d D . .
H8A H 0.363(3) 0.335(3) 0.6648(18) 0.041(9) Uiso 1 1 d D . .
H8B H 0.433(3) 0.328(3) 0.565(2) 0.051(11) Uiso 1 1 d D . .
H9A H 0.559(13) 0.438(7) 0.516(10) 0.38(8) Uiso 1 1 d D . .
H9B H 0.586(4) 0.392(3) 0.4253(16) 0.060(12) Uiso 1 1 d D . .
H10A H 0.402(5) 0.128(5) 0.0301(19) 0.108(19) Uiso 1 1 d D . .
H10B H 0.401(11) 0.209(7) -0.085(6) 0.33(7) Uiso 1 1 d D . .
H10C H 0.5000 0.0000 0.0000 0.10(2) Uiso 1 2 d SD . .


_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 N1 1.339(3) . ?
C1 C2 1.385(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.375(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.381(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.395(3) . ?
C4 H4 0.9500 . ?
C5 N1 1.353(3) . ?
C5 C6 1.544(3) . ?
C6 C7 1.537(3) . ?
C6 C8 1.544(3) . ?
C6 C13 1.555(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 N2 1.349(3) . ?
C8 C9 1.394(3) . ?
C9 C10 1.378(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.368(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.375(4) . ?
C11 H11 0.9500 . ?
C12 N2 1.340(3) . ?
C12 H12 0.9500 . ?
C13 N3 1.349(3) . ?
C13 C14 1.388(3) . ?
C14 C15 1.376(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.381(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.392(3) . ?
C16 H16 0.9500 . ?
C17 N3 1.347(3) . ?
C17 C23 1.552(3) . ?
C18 N4 1.339(3) . ?
C18 C19 1.375(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.353(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.369(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.387(3) . ?
C21 H21 0.9500 . ?
C22 N4 1.352(3) . ?
C22 C23 1.548(3) . ?
C23 C24 1.541(3) . ?
C23 C25 1.548(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 N5 1.348(3) . ?
C25 C26 1.394(4) . ?
C26 N6 1.372(4) . ?
C26 H26 0.9500 . ?
C27 N6 1.341(4) . ?
C27 C28 1.370(4) . ?
C27 H27 0.9500 . ?
C28 N5 1.341(3) . ?
C28 H28 0.9500 . ?
C29 F2 1.328(3) . ?
C29 F1 1.334(3) . ?
C29 F3 1.335(3) . ?
C29 S1 1.821(3) . ?
C30 F6 1.321(4) . ?
C30 F4 1.331(3) . ?
C30 F5 1.334(3) . ?
C30 S2 1.813(3) . ?
N1 Zn1 2.1292(19) . ?
N2 Zn1 2.152(2) . ?
N3 Zn1 2.1368(19) . ?
N4 Zn1 2.1421(19) . ?
N5 Zn1 2.175(2) . ?
O1 Zn1 2.0608(17) . ?
O1 H1A 0.850(18) . ?
O1 H1B 0.842(18) . ?
O2 S1 1.4368(18) . ?
O3 S1 1.4466(19) . ?
O4 S1 1.4371(18) . ?
O5 S2 1.4295(19) . ?
O6 S2 1.435(2) . ?
O7 S2 1.447(2) . ?
O8 H8A 0.846(18) . ?
O8 H8B 0.851(18) . ?
O9 H9A 0.84(2) . ?
O9 H9B 0.827(19) . ?
O10A H10A 0.84(2) . ?
O10A H10B 0.85(2) . ?
O10B H10A 1.02(5) . ?
O10B H10C 1.031(7) . ?

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
N1 C1 C2 123.1(2) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C3 C2 C1 118.2(2) . . ?
C3 C2 H2 120.9 . . ?
C1 C2 H2 120.9 . . ?
C2 C3 C4 119.2(2) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C3 C4 C5 120.3(2) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
N1 C5 C4 120.1(2) . . ?
N1 C5 C6 117.94(19) . . ?
C4 C5 C6 122.0(2) . . ?
C7 C6 C5 108.63(19) . . ?
C7 C6 C8 109.2(2) . . ?
C5 C6 C8 110.29(19) . . ?
C7 C6 C13 109.29(19) . . ?
C5 C6 C13 109.12(18) . . ?
C8 C6 C13 110.29(18) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 C9 119.9(2) . . ?
N2 C8 C6 117.9(2) . . ?
C9 C8 C6 122.2(2) . . ?
C10 C9 C8 120.1(3) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C11 C10 C9 119.3(2) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C10 C11 C12 118.4(2) . . ?
C10 C11 H11 120.8 . . ?
C12 C11 H11 120.8 . . ?
N2 C12 C11 123.1(3) . . ?
N2 C12 H12 118.5 . . ?
C11 C12 H12 118.5 . . ?
N3 C13 C14 120.9(2) . . ?
N3 C13 C6 117.7(2) . . ?
C14 C13 C6 121.4(2) . . ?
C15 C14 C13 119.3(2) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C14 C15 C16 119.7(2) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C15 C16 C17 119.1(2) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 H16 120.5 . . ?
N3 C17 C16 120.9(2) . . ?
N3 C17 C23 118.2(2) . . ?
C16 C17 C23 120.8(2) . . ?
N4 C18 C19 123.1(2) . . ?
N4 C18 H18 118.4 . . ?
C19 C18 H18 118.4 . . ?
C20 C19 C18 119.1(2) . . ?
C20 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
C19 C20 C21 118.5(2) . . ?
C19 C20 H20 120.7 . . ?
C21 C20 H20 120.7 . . ?
C20 C21 C22 121.0(2) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
N4 C22 C21 119.9(2) . . ?
N4 C22 C23 118.0(2) . . ?
C21 C22 C23 121.9(2) . . ?
C24 C23 C22 109.1(2) . . ?
C24 C23 C25 109.1(2) . . ?
C22 C23 C25 107.45(19) . . ?
C24 C23 C17 109.1(2) . . ?
C22 C23 C17 111.34(19) . . ?
C25 C23 C17 110.67(19) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N5 C25 C26 119.1(2) . . ?
N5 C25 C23 118.0(2) . . ?
C26 C25 C23 122.8(2) . . ?
N6 C26 C25 121.7(3) . . ?
N6 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
N6 C27 C28 120.4(3) . . ?
N6 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
N5 C28 C27 122.5(3) . . ?
N5 C28 H28 118.7 . . ?
C27 C28 H28 118.7 . . ?
F2 C29 F1 108.1(2) . . ?
F2 C29 F3 107.6(2) . . ?
F1 C29 F3 107.68(19) . . ?
F2 C29 S1 111.44(16) . . ?
F1 C29 S1 111.29(17) . . ?
F3 C29 S1 110.58(17) . . ?
F6 C30 F4 107.3(2) . . ?
F6 C30 F5 108.7(2) . . ?
F4 C30 F5 108.0(3) . . ?
F6 C30 S2 111.2(2) . . ?
F4 C30 S2 110.65(19) . . ?
F5 C30 S2 110.89(19) . . ?
C1 N1 C5 119.1(2) . . ?
C1 N1 Zn1 120.99(16) . . ?
C5 N1 Zn1 119.80(15) . . ?
C12 N2 C8 119.1(2) . . ?
C12 N2 Zn1 121.59(17) . . ?
C8 N2 Zn1 119.20(15) . . ?
C17 N3 C13 120.1(2) . . ?
C17 N3 Zn1 120.01(15) . . ?
C13 N3 Zn1 119.84(15) . . ?
C18 N4 C22 118.2(2) . . ?
C18 N4 Zn1 121.80(16) . . ?
C22 N4 Zn1 119.92(15) . . ?
C28 N5 C25 118.7(2) . . ?
C28 N5 Zn1 121.95(17) . . ?
C25 N5 Zn1 119.35(16) . . ?
C27 N6 C26 117.6(3) . . ?
Zn1 O1 H1A 126(2) . . ?
Zn1 O1 H1B 120(2) . . ?
H1A O1 H1B 114(3) . . ?
H8A O8 H8B 115(3) . . ?
H9A O9 H9B 124(10) . . ?
O2 S1 O4 115.57(11) . . ?
O2 S1 O3 114.42(12) . . ?
O4 S1 O3 113.76(11) . . ?
O2 S1 C29 104.30(11) . . ?
O4 S1 C29 103.74(12) . . ?
O3 S1 C29 103.01(11) . . ?
O5 S2 O6 116.04(14) . . ?
O5 S2 O7 114.92(12) . . ?
O6 S2 O7 114.12(14) . . ?
O5 S2 C30 103.66(12) . . ?
O6 S2 C30 103.74(13) . . ?
O7 S2 C30 101.84(14) . . ?
O1 Zn1 N1 93.79(7) . . ?
O1 Zn1 N3 179.17(7) . . ?
N1 Zn1 N3 86.21(7) . . ?
O1 Zn1 N4 93.32(7) . . ?
N1 Zn1 N4 172.86(7) . . ?
N3 Zn1 N4 86.68(7) . . ?
O1 Zn1 N2 94.22(8) . . ?
N1 Zn1 N2 82.66(7) . . ?
N3 Zn1 N2 86.60(7) . . ?
N4 Zn1 N2 97.47(7) . . ?
O1 Zn1 N5 92.24(8) . . ?
N1 Zn1 N5 98.39(7) . . ?
N3 Zn1 N5 86.94(7) . . ?
N4 Zn1 N5 80.67(7) . . ?
N2 Zn1 N5 173.37(7) . . ?
H10A O10A H10B 141(8) . . ?
H10A O10B H10C 117(2) . . ?

_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.429
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.064

# start Validation Reply Form
_vrf_PLAT223_shelxl              
;
PROBLEM: Large Solvent/Anion H Ueq(max)/Ueq(min) ..... 6.3 Ratio
RESPONSE: A disordered outer sphere water molecule was modeled over two positions with fractional occupancy.
;
_vrf_PLAT417_shelxl              
;
PROBLEM: Short Inter D-H..H-D H9A .. H9A .. 1.65 Ang.
RESPONSE: Hydrogen atoms were modeled at fixed distances on outer sphere water molecules.
;
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1060296'
_audit_update_record             
;
2015-04-18 deposited with the CCDC.
2015-06-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            jwj280
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H27.50 Co F6 N7 O9.25 S2'
_chemical_formula_weight         859.13

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'
F F 0.0171 0.0103 '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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.2461(4)
_cell_length_b                   20.9848(6)
_cell_length_c                   26.9609(8)
_cell_angle_alpha                111.3610(10)
_cell_angle_beta                 96.7130(10)
_cell_angle_gamma                94.4550(10)
_cell_volume                     6872.7(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9491
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      25.33

_exptl_crystal_description       plates
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3500
_exptl_absorpt_coefficient_mu    0.718
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8697
_exptl_absorpt_correction_T_max  0.9061
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-I CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_reflns_number            114954
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.56
_diffrn_reflns_theta_max         25.34
_reflns_number_total             23914
_reflns_number_gt                19188
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SIR-2004
_computing_structure_refinement  SHELXL-97
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0596P)²+21.4631P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         23914
_refine_ls_number_parameters     2218
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0579
_refine_ls_wR_factor_ref         0.1488
_refine_ls_wR_factor_gt          0.1369
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3888(3) 0.4277(2) 0.1279(2) 0.0351(10) Uani 1 1 d . . .
H1 H 0.3441 0.3854 0.1130 0.041(13) Uiso 1 1 calc R . .
C2 C 0.3517(4) 0.4858(3) 0.1599(2) 0.0422(12) Uani 1 1 d . . .
H2 H 0.2836 0.4834 0.1676 0.025(11) Uiso 1 1 calc R . .
C3 C 0.4152(4) 0.5471(3) 0.1804(2) 0.0457(13) Uani 1 1 d . . .
H3 H 0.3917 0.5880 0.2025 0.074(19) Uiso 1 1 calc R . .
C4 C 0.5135(4) 0.5487(2) 0.16861(19) 0.0372(11) Uani 1 1 d . . .
H4 H 0.5585 0.5909 0.1826 0.027(11) Uiso 1 1 calc R . .
C5 C 0.5468(3) 0.4883(2) 0.13606(18) 0.0286(9) Uani 1 1 d . . .
C6 C 0.6530(3) 0.4883(2) 0.11789(18) 0.0286(9) Uani 1 1 d . . .
C7 C 0.7109(4) 0.5618(2) 0.1415(2) 0.0391(11) Uani 1 1 d . . .
H7A H 0.7182 0.5794 0.1810 0.037(13) Uiso 1 1 calc R . .
H7B H 0.6725 0.5919 0.1281 0.041(13) Uiso 1 1 calc R . .
H7C H 0.7790 0.5611 0.1306 0.051(15) Uiso 1 1 calc R . .
C8 C 0.6348(3) 0.4622(2) 0.05588(18) 0.0299(9) Uani 1 1 d . . .
C9 C 0.6717(4) 0.5010(3) 0.0280(2) 0.0414(11) Uani 1 1 d . . .
H9 H 0.7138 0.5439 0.0471 0.037(13) Uiso 1 1 calc R . .
C10 C 0.6470(4) 0.4770(3) -0.0276(2) 0.0455(12) Uani 1 1 d . . .
H10 H 0.6739 0.5022 -0.0472 0.069(18) Uiso 1 1 calc R . .
C11 C 0.5833(4) 0.4166(3) -0.0538(2) 0.0451(12) Uani 1 1 d . . .
H11 H 0.5627 0.3999 -0.0917 0.09(2) Uiso 1 1 calc R . .
C12 C 0.5495(4) 0.3802(2) -0.02424(19) 0.0382(11) Uani 1 1 d . . .
H12 H 0.5045 0.3384 -0.0426 0.046(14) Uiso 1 1 calc R . .
C13 C 0.7145(3) 0.4401(2) 0.13671(18) 0.0274(9) Uani 1 1 d . . .
C14 C 0.8085(3) 0.4640(2) 0.1690(2) 0.0370(11) Uani 1 1 d . . .
H14 H 0.8364 0.5110 0.1802 0.044(14) Uiso 1 1 calc R . .
C15 C 0.8626(3) 0.4189(2) 0.1852(2) 0.0362(11) Uani 1 1 d . . .
H15 H 0.9274 0.4347 0.2076 0.029(11) Uiso 1 1 calc R . .
C16 C 0.8205(3) 0.3510(2) 0.16822(17) 0.0290(9) Uani 1 1 d . . .
H16 H 0.8564 0.3193 0.1787 0.033(12) Uiso 1 1 calc R . .
C17 C 0.7258(3) 0.3292(2) 0.13589(16) 0.0240(8) Uani 1 1 d . . .
C18 C 0.5824(3) 0.2239(2) -0.02667(18) 0.0333(10) Uani 1 1 d . . .
H18 H 0.5385 0.2432 -0.0463 0.041(14) Uiso 1 1 calc R . .
C19 C 0.6247(4) 0.1663(2) -0.0540(2) 0.0405(12) Uani 1 1 d . . .
H19 H 0.6077 0.1462 -0.0922 0.044(14) Uiso 1 1 calc R . .
C20 C 0.7044(3) 0.1656(2) 0.0240(2) 0.0407(12) Uani 1 1 d . . .
H20 H 0.7474 0.1452 0.0431 0.040(13) Uiso 1 1 calc R . .
C21 C 0.6615(3) 0.22343(19) 0.05352(17) 0.0251(9) Uani 1 1 d . . .
C22 C 0.6761(3) 0.2537(2) 0.11534(17) 0.0258(9) Uani 1 1 d . . .
C23 C 0.7452(3) 0.2119(2) 0.1381(2) 0.0342(10) Uani 1 1 d . . .
H23A H 0.7144 0.1635 0.1239 0.033(12) Uiso 1 1 calc R . .
H23B H 0.7523 0.2307 0.1775 0.042(14) Uiso 1 1 calc R . .
H23C H 0.8130 0.2150 0.1273 0.026(11) Uiso 1 1 calc R . .
C24 C 0.5702(3) 0.24958(19) 0.13233(17) 0.0249(9) Uani 1 1 d . . .
C25 C 0.5466(4) 0.2140(2) 0.1653(2) 0.0391(11) Uani 1 1 d . . .
H25 H 0.5996 0.1952 0.1802 0.046(14) Uiso 1 1 calc R . .
C26 C 0.3797(3) 0.2311(2) 0.1538(2) 0.0370(11) Uani 1 1 d . . .
H26 H 0.3109 0.2243 0.1595 0.037(12) Uiso 1 1 calc R . .
C27 C 0.4022(3) 0.2675(2) 0.12182(19) 0.0321(10) Uani 1 1 d . . .
H27 H 0.3485 0.2850 0.1061 0.029(11) Uiso 1 1 calc R . .
C28 C 0.2322(3) 0.3816(2) 0.51470(17) 0.0250(9) Uani 1 1 d . . .
H28 H 0.2771 0.4237 0.5317 0.020(10) Uiso 1 1 calc R . .
C29 C 0.2066(3) 0.3447(2) 0.54554(19) 0.0290(9) Uani 1 1 d . . .
H29 H 0.2327 0.3608 0.5829 0.021(10) Uiso 1 1 calc R . .
C30 C 0.1418(3) 0.2835(2) 0.5203(2) 0.0311(10) Uani 1 1 d . . .
H30 H 0.1213 0.2570 0.5403 0.053(15) Uiso 1 1 calc R . .
C31 C 0.1073(3) 0.2612(2) 0.46611(19) 0.0302(10) Uani 1 1 d . . .
H31 H 0.0631 0.2189 0.4486 0.033(12) Uiso 1 1 calc R . .
C32 C 0.1365(3) 0.29999(18) 0.43628(17) 0.0230(8) Uani 1 1 d . . .
C33 C 0.1060(3) 0.27387(18) 0.37440(17) 0.0243(9) Uani 1 1 d . . .
C34 C 0.0454(3) 0.20134(19) 0.3537(2) 0.0315(10) Uani 1 1 d . . .
H34A H -0.0181 0.2035 0.3693 0.045(14) Uiso 1 1 calc R . .
H34B H 0.0869 0.1704 0.3643 0.047(14) Uiso 1 1 calc R . .
H34C H 0.0287 0.1839 0.3143 0.023(11) Uiso 1 1 calc R . .
C35 C 0.2065(3) 0.27068(18) 0.34919(17) 0.0250(9) Uani 1 1 d . . .
C36 C 0.2269(3) 0.2101(2) 0.3107(2) 0.0362(11) Uani 1 1 d . . .
H36 H 0.1775 0.1701 0.2978 0.032(12) Uiso 1 1 calc R . .
C37 C 0.3182(4) 0.2078(2) 0.2912(2) 0.0417(12) Uani 1 1 d . . .
H37 H 0.3315 0.1667 0.2640 0.072(18) Uiso 1 1 calc R . .
C38 C 0.3907(3) 0.2659(2) 0.3116(2) 0.0376(11) Uani 1 1 d . . .
H38 H 0.4560 0.2650 0.3002 0.056(16) Uiso 1 1 calc R . .
C39 C 0.3651(3) 0.3250(2) 0.34884(18) 0.0288(9) Uani 1 1 d . . .
H39 H 0.4141 0.3653 0.3625 0.034(12) Uiso 1 1 calc R . .
C40 C 0.0409(3) 0.32258(18) 0.35730(16) 0.0209(8) Uani 1 1 d . . .
C41 C -0.0551(3) 0.29749(19) 0.32559(16) 0.0236(8) Uani 1 1 d . . .
H41 H -0.0827 0.2505 0.3153 0.019(10) Uiso 1 1 calc R . .
C42 C -0.1098(3) 0.3419(2) 0.30926(17) 0.0246(8) Uani 1 1 d . . .
H42 H -0.1745 0.3253 0.2868 0.017(10) Uiso 1 1 calc R . .
C43 C -0.0698(3) 0.41010(19) 0.32582(16) 0.0234(8) Uani 1 1 d . . .
H43 H -0.1071 0.4412 0.3153 0.022(10) Uiso 1 1 calc R . .
C44 C 0.0249(3) 0.43302(18) 0.35785(16) 0.0192(8) Uani 1 1 d . . .
C45 C 0.3338(3) 0.48460(19) 0.34601(18) 0.0261(9) Uani 1 1 d . . .
H45 H 0.3904 0.4645 0.3562 0.033(12) Uiso 1 1 calc R . .
C46 C 0.3422(3) 0.51572(19) 0.30982(18) 0.0268(9) Uani 1 1 d . . .
H46 H 0.4029 0.5146 0.2940 0.029(11) Uiso 1 1 calc R . .
C47 C 0.1822(3) 0.54796(19) 0.31994(17) 0.0265(9) Uani 1 1 d . . .
H47 H 0.1284 0.5723 0.3126 0.036(12) Uiso 1 1 calc R . .
C48 C 0.1716(3) 0.51369(17) 0.35474(16) 0.0212(8) Uani 1 1 d . . .
C49 C 0.0721(3) 0.50956(18) 0.37874(17) 0.0224(8) Uani 1 1 d . . .
C50 C -0.0034(3) 0.55199(19) 0.36072(18) 0.0264(9) Uani 1 1 d . . .
H50A H -0.0684 0.5467 0.3737 0.037(12) Uiso 1 1 calc R . .
H50B H -0.0154 0.5355 0.3213 0.029(12) Uiso 1 1 calc R . .
H50C H 0.0256 0.6008 0.3757 0.026(11) Uiso 1 1 calc R . .
C51 C 0.0954(3) 0.53796(18) 0.44065(17) 0.0218(8) Uani 1 1 d . . .
C52 C 0.0412(3) 0.5868(2) 0.47291(19) 0.0301(10) Uani 1 1 d . . .
H52 H -0.0129 0.6024 0.4558 0.029(11) Uiso 1 1 calc R . .
C53 C 0.1394(3) 0.5911(2) 0.54906(19) 0.0304(9) Uani 1 1 d . . .
H53 H 0.1589 0.6100 0.5871 0.028(11) Uiso 1 1 calc R . .
C54 C 0.1926(3) 0.54141(19) 0.51778(17) 0.0250(9) Uani 1 1 d . . .
H54 H 0.2473 0.5266 0.5351 0.023(10) Uiso 1 1 calc R . .
C55 C 0.7085(3) 0.99429(18) 0.39323(17) 0.0246(9) Uani 1 1 d . . .
H55 H 0.6533 1.0073 0.4127 0.030(12) Uiso 1 1 calc R . .
C56 C 0.7378(3) 1.0315(2) 0.36316(18) 0.0279(9) Uani 1 1 d . . .
H56 H 0.7050 1.0699 0.3627 0.031(11) Uiso 1 1 calc R . .
C57 C 0.8165(3) 1.0111(2) 0.33372(17) 0.0279(9) Uani 1 1 d . . .
H57 H 0.8359 1.0335 0.3108 0.034(12) Uiso 1 1 calc R . .
C58 C 0.8667(3) 0.95701(19) 0.33831(17) 0.0262(9) Uani 1 1 d . . .
H58 H 0.9220 0.9432 0.3191 0.036(12) Uiso 1 1 calc R . .
C59 C 0.8361(3) 0.92358(18) 0.37069(16) 0.0217(8) Uani 1 1 d . . .
C60 C 0.8961(3) 0.86812(18) 0.38137(16) 0.0204(8) Uani 1 1 d . . .
C61 C 0.9963(3) 0.8662(2) 0.35782(18) 0.0291(9) Uani 1 1 d . . .
H61A H 1.0373 0.8344 0.3676 0.028(11) Uiso 1 1 calc R . .
H61B H 1.0350 0.9126 0.3724 0.025(11) Uiso 1 1 calc R . .
H61C H 0.9806 0.8504 0.3185 0.023(11) Uiso 1 1 calc R . .
C62 C 0.9219(3) 0.88729(18) 0.44276(17) 0.0224(8) Uani 1 1 d . . .
C63 C 1.0220(3) 0.9012(2) 0.46967(18) 0.0285(9) Uani 1 1 d . . .
H63 H 1.0779 0.8984 0.4502 0.037(13) Uiso 1 1 calc R . .
C64 C 1.0398(3) 0.9190(2) 0.52484(19) 0.0316(10) Uani 1 1 d . . .
H64 H 1.1081 0.9279 0.5434 0.036(12) Uiso 1 1 calc R . .
C65 C 0.9586(3) 0.92377(19) 0.55287(18) 0.0269(9) Uani 1 1 d . . .
H65 H 0.9691 0.9364 0.5909 0.022(11) Uiso 1 1 calc R . .
C66 C 0.8607(3) 0.90951(18) 0.52358(16) 0.0230(8) Uani 1 1 d . . .
H66 H 0.8041 0.9134 0.5426 0.023(10) Uiso 1 1 calc R . .
C67 C 0.8320(3) 0.79595(18) 0.35567(16) 0.0210(8) Uani 1 1 d . . .
C68 C 0.8723(3) 0.7389(2) 0.32399(18) 0.0281(9) Uani 1 1 d . . .
H68 H 0.9409 0.7430 0.3174 0.032(12) Uiso 1 1 calc R . .
C69 C 0.8114(3) 0.6760(2) 0.30216(19) 0.0324(10) Uani 1 1 d . . .
H69 H 0.8383 0.6360 0.2809 0.052(15) Uiso 1 1 calc R . .
C70 C 0.7112(3) 0.67108(19) 0.31114(17) 0.0257(9) Uani 1 1 d . . .
H70 H 0.6680 0.6282 0.2953 0.028(11) Uiso 1 1 calc R . .
C71 C 0.6744(3) 0.72963(18) 0.34362(16) 0.0209(8) Uani 1 1 d . . .
C72 C 0.6324(3) 0.80070(19) 0.50634(16) 0.0236(8) Uani 1 1 d . . .
H72 H 0.6673 0.8422 0.5336 0.042(13) Uiso 1 1 calc R . .
C73 C 0.5894(3) 0.74936(19) 0.52095(18) 0.0256(9) Uani 1 1 d . . .
H73 H 0.5955 0.7562 0.5580 0.034(12) Uiso 1 1 calc R . .
C74 C 0.5311(3) 0.68324(19) 0.43284(17) 0.0240(9) Uani 1 1 d . . .
H74 H 0.4947 0.6420 0.4060 0.018(10) Uiso 1 1 calc R . .
C75 C 0.5738(3) 0.73430(18) 0.41686(16) 0.0198(8) Uani 1 1 d . . .
C76 C 0.5650(3) 0.72603(18) 0.35737(16) 0.0218(8) Uani 1 1 d . . .
C77 C 0.5032(3) 0.65590(19) 0.32151(17) 0.0277(9) Uani 1 1 d . . .
H77A H 0.5366 0.6189 0.3279 0.023(10) Uiso 1 1 calc R . .
H77B H 0.5001 0.6498 0.2835 0.020(10) Uiso 1 1 calc R . .
H77C H 0.4336 0.6543 0.3303 0.046(14) Uiso 1 1 calc R . .
C78 C 0.5077(3) 0.78322(18) 0.34906(16) 0.0219(8) Uani 1 1 d . . .
C79 C 0.4211(3) 0.7697(2) 0.31062(18) 0.0315(10) Uani 1 1 d . . .
H79 H 0.3987 0.7232 0.2872 0.033(12) Uiso 1 1 calc R . .
C80 C 0.4001(3) 0.8828(2) 0.33967(19) 0.0322(10) Uani 1 1 d . . .
H80 H 0.3629 0.9191 0.3380 0.039(13) Uiso 1 1 calc R . .
C81 C 0.4861(3) 0.8982(2) 0.37789(17) 0.0253(9) Uani 1 1 d . . .
H81 H 0.5067 0.9446 0.4020 0.026(11) Uiso 1 1 calc R . .
C82 C -0.0912(4) 0.7908(3) 0.1616(2) 0.0459(13) Uani 1 1 d . . .
H82 H -0.1494 0.8055 0.1469 0.039(13) Uiso 1 1 calc R . .
C83 C -0.1012(4) 0.7612(3) 0.1984(3) 0.0585(16) Uani 1 1 d . . .
H83 H -0.1665 0.7558 0.2087 0.065(17) Uiso 1 1 calc R . .
C84 C -0.0240(4) 0.7402(4) 0.2199(3) 0.0663(19) Uani 1 1 d . . .
H84 H -0.0310 0.7212 0.2465 0.25(6) Uiso 1 1 calc R . .
C85 C 0.0642(4) 0.7463(4) 0.2029(3) 0.0664(19) Uani 1 1 d . . .
H85 H 0.1210 0.7302 0.2175 0.09(2) Uiso 1 1 calc R . .
C86 C 0.0787(3) 0.7750(2) 0.16524(17) 0.0277(9) Uani 1 1 d . . .
C87 C 0.1797(3) 0.77651(19) 0.14270(16) 0.0229(8) Uani 1 1 d . . .
C88 C 0.2555(3) 0.7408(2) 0.1679(2) 0.0307(10) Uani 1 1 d . . .
H88A H 0.2663 0.7640 0.2072 0.046(14) Uiso 1 1 calc R . .
H88B H 0.3210 0.7432 0.1547 0.023(10) Uiso 1 1 calc R . .
H88C H 0.2276 0.6924 0.1578 0.032(12) Uiso 1 1 calc R . .
C89 C 0.1582(3) 0.73826(19) 0.08135(17) 0.0234(8) Uani 1 1 d . . .
C90 C 0.2113(3) 0.6847(2) 0.0548(2) 0.0402(12) Uani 1 1 d . . .
H90 H 0.2623 0.6717 0.0758 0.063(17) Uiso 1 1 calc R . .
C91 C 0.1952(3) 0.6505(2) 0.0019(2) 0.0387(12) Uani 1 1 d . . .
H91 H 0.2345 0.6152 -0.0153 0.45(13) Uiso 1 1 calc R . .
C92 C 0.1227(5) 0.6682(2) -0.0252(2) 0.0487(15) Uani 1 1 d . . .
H92 H 0.1067 0.6437 -0.0631 0.045(14) Uiso 1 1 calc R . .
C93 C 0.0675(5) 0.7216(2) -0.0010(2) 0.0468(13) Uani 1 1 d . . .
H93 H 0.0152 0.7329 -0.0225 0.064(18) Uiso 1 1 calc R . .
C94 C 0.2250(3) 0.85194(19) 0.15586(16) 0.0221(8) Uani 1 1 d . . .
C95 C 0.3182(3) 0.8796(2) 0.18911(17) 0.0257(9) Uani 1 1 d . . .
H95 H 0.3531 0.8536 0.2064 0.035(12) Uiso 1 1 calc R . .
C96 C 0.3599(3) 0.9457(2) 0.19686(17) 0.0277(9) Uani 1 1 d . . .
H96 H 0.4244 0.9652 0.2190 0.015(9) Uiso 1 1 calc R . .
C97 C 0.3068(3) 0.9831(2) 0.17213(17) 0.0261(9) Uani 1 1 d . . .
H97 H 0.3354 1.0280 0.1762 0.022(10) Uiso 1 1 calc R . .
C98 C 0.2108(3) 0.95424(19) 0.14118(16) 0.0226(8) Uani 1 1 d . . .
C99 C 0.0138(3) 0.8685(2) -0.01536(18) 0.0298(9) Uani 1 1 d . . .
H99 H -0.0327 0.8271 -0.0275 0.042(13) Uiso 1 1 calc R . .
C100 C 0.0402(3) 0.8942(2) -0.05273(18) 0.0292(9) Uani 1 1 d . . .
H100 H 0.0124 0.8711 -0.0898 0.026(11) Uiso 1 1 calc R . .
C101 C 0.1432(3) 0.98670(19) 0.01884(17) 0.0253(9) Uani 1 1 d . . .
H101 H 0.1886 1.0286 0.0317 0.040(13) Uiso 1 1 calc R . .
C102 C 0.1134(3) 0.95875(18) 0.05512(16) 0.0222(8) Uani 1 1 d . . .
C103 C 0.1450(3) 0.99641(19) 0.11684(17) 0.0238(8) Uani 1 1 d . . .
C104 C 0.2064(3) 1.06640(19) 0.12808(18) 0.0297(9) Uani 1 1 d . . .
H10A H 0.2698 1.0592 0.1126 0.032(12) Uiso 1 1 calc R . .
H10B H 0.2231 1.0920 0.1671 0.033(12) Uiso 1 1 calc R . .
H10C H 0.1655 1.0927 0.1118 0.038(13) Uiso 1 1 calc R . .
C105 C 0.0454(3) 1.0067(2) 0.14212(17) 0.0253(9) Uani 1 1 d . . .
C106 C 0.0193(3) 1.0720(2) 0.16924(17) 0.0304(9) Uani 1 1 d . . .
H106 H 0.0638 1.1119 0.1731 0.030(12) Uiso 1 1 calc R . .
C107 C -0.1353(4) 1.0201(3) 0.1840(2) 0.0388(11) Uani 1 1 d . . .
H107 H -0.1979 1.0230 0.1982 0.042(13) Uiso 1 1 calc R . .
C108 C -0.1054(3) 0.9573(2) 0.1565(2) 0.0365(11) Uani 1 1 d . . .
H108 H -0.1497 0.9168 0.1514 0.028(11) Uiso 1 1 calc R . .
C112 C 0.6034(3) 0.09960(19) 0.24866(18) 0.0282(9) Uani 1 1 d . . .
C113 C 0.8621(3) 0.98863(19) 0.71595(17) 0.0258(9) Uani 1 1 d . . .
C114 C 0.7479(5) 0.2399(3) 0.5026(3) 0.0627(17) Uani 1 1 d . . .
C115 C 0.3749(3) 0.1656(2) 0.7757(2) 0.0386(11) Uani 1 1 d . . .
C116 C 0.3874(4) 1.0361(3) -0.0607(3) 0.0596(17) Uani 1 1 d . . .
N1 N 0.4844(3) 0.42784(17) 0.11689(15) 0.0287(8) Uani 1 1 d . . .
N2 N 0.5767(3) 0.40064(17) 0.02901(14) 0.0281(8) Uani 1 1 d . . .
N3 N 0.6740(2) 0.37332(15) 0.11977(13) 0.0221(7) Uani 1 1 d . . .
N4 N 0.6017(3) 0.25351(16) 0.02718(14) 0.0261(7) Uani 1 1 d . . .
N5 N 0.6880(3) 0.1375(2) -0.02991(18) 0.0507(12) Uani 1 1 d . . .
N6 N 0.4978(2) 0.27872(16) 0.11253(14) 0.0246(7) Uani 1 1 d . . .
N7 N 0.4515(3) 0.2054(2) 0.17661(18) 0.0453(10) Uani 1 1 d . . .
N8 N 0.1967(2) 0.36120(15) 0.46160(14) 0.0219(7) Uani 1 1 d . . .
N9 N 0.2743(2) 0.32868(15) 0.36686(14) 0.0227(7) Uani 1 1 d . . .
N10 N 0.0800(2) 0.38923(15) 0.37303(13) 0.0192(7) Uani 1 1 d . . .
N11 N 0.2481(2) 0.48165(15) 0.36748(14) 0.0208(7) Uani 1 1 d . . .
N12 N 0.2662(3) 0.54791(16) 0.29620(15) 0.0303(8) Uani 1 1 d . . .
N13 N 0.1699(2) 0.51362(15) 0.46430(14) 0.0212(7) Uani 1 1 d . . .
N14 N 0.0614(3) 0.61316(19) 0.52701(16) 0.0352(9) Uani 1 1 d . . .
N15 N 0.7545(2) 0.94017(15) 0.39635(13) 0.0209(7) Uani 1 1 d . . .
N16 N 0.8416(2) 0.89055(15) 0.46995(13) 0.0198(7) Uani 1 1 d . . .
N17 N 0.7353(2) 0.79090(14) 0.36650(13) 0.0190(7) Uani 1 1 d . . .
N18 N 0.6260(2) 0.79316(15) 0.45454(13) 0.0199(7) Uani 1 1 d . . .
N19 N 0.5394(3) 0.69027(16) 0.48403(15) 0.0263(8) Uani 1 1 d . . .
N20 N 0.5419(2) 0.84861(15) 0.38186(13) 0.0218(7) Uani 1 1 d . . .
N21 N 0.3675(3) 0.81859(19) 0.30481(16) 0.0364(9) Uani 1 1 d . . .
N22 N -0.0001(3) 0.79961(18) 0.14584(16) 0.0304(8) Uani 1 1 d . . .
N23 N 0.0869(3) 0.75757(16) 0.05228(14) 0.0298(8) Uani 1 1 d . . .
N24 N 0.1714(2) 0.88964(15) 0.13362(13) 0.0201(7) Uani 1 1 d . . .
N25 N 0.0504(2) 0.89882(15) 0.03756(14) 0.0246(7) Uani 1 1 d . . .
N26 N 0.1075(3) 0.9541(2) -0.03575(17) 0.0427(10) Uani 1 1 d . . .
N27 N -0.0169(3) 0.94993(17) 0.13639(15) 0.0287(8) Uani 1 1 d . . .
N28 N -0.0717(4) 1.0793(3) 0.19074(19) 0.0584(13) Uani 1 1 d . . .
O1 O 0.4047(3) 0.30352(17) 0.02209(15) 0.0400(8) Uani 1 1 d D . .
O2 O 0.3738(2) 0.46203(13) 0.45893(12) 0.0245(6) Uani 1 1 d D . .
O3 O 0.6392(2) 0.94625(13) 0.49000(12) 0.0242(6) Uani 1 1 d D . .
O4 O -0.1247(2) 0.81189(17) 0.05197(16) 0.0437(9) Uani 1 1 d D . .
O15 O 0.6846(2) 0.22563(14) 0.27556(13) 0.0345(7) Uani 1 1 d . . .
O16 O 0.7893(2) 0.14425(14) 0.29443(13) 0.0331(7) Uani 1 1 d . . .
O17 O 0.6537(2) 0.18542(15) 0.34668(13) 0.0358(7) Uani 1 1 d . . .
O18 O 0.6701(2) 0.97803(14) 0.68111(12) 0.0312(7) Uani 1 1 d . . .
O19 O 0.7947(2) 1.01696(15) 0.63514(13) 0.0332(7) Uani 1 1 d . . .
O20 O 0.7715(2) 0.89664(13) 0.62558(11) 0.0281(6) Uani 1 1 d . . .
O21 O 0.7034(3) 0.31329(18) 0.59506(18) 0.0696(13) Uani 1 1 d . . .
O22 O 0.6523(4) 0.1920(2) 0.5606(2) 0.106(2) Uani 1 1 d . . .
O23 O 0.8270(5) 0.2346(4) 0.5907(3) 0.142(3) Uani 1 1 d . . .
O24 O 0.4751(3) 0.28408(18) 0.79501(16) 0.0597(11) Uani 1 1 d . . .
O25 O 0.3417(3) 0.27810(19) 0.84835(17) 0.0630(11) Uani 1 1 d . . .
O26 O 0.5019(3) 0.23434(18) 0.86249(14) 0.0478(9) Uani 1 1 d . . .
O27 O 0.3952(3) 1.16451(17) -0.00861(18) 0.0592(11) Uani 1 1 d . . .
O28 O 0.3622(3) 1.0882(3) 0.03820(18) 0.0713(12) Uani 1 1 d . . .
O29 O 0.2309(2) 1.09474(15) -0.02939(14) 0.0388(8) Uani 1 1 d . . .
O30 O 0.4575(2) 0.59344(13) 0.51950(12) 0.0242(6) Uani 1 1 d D . .
O31 O 0.6226(3) 0.33178(17) 0.39396(16) 0.0505(10) Uani 1 1 d D . .
O32 O 0.2552(2) 0.93393(15) 0.44518(13) 0.0305(7) Uani 1 1 d D . .
O33 O 0.5295(2) 0.08163(16) 0.47132(16) 0.0360(7) Uani 1 1 d D . .
O34 O 0.4969(3) 0.1227(2) 0.38600(15) 0.0518(10) Uani 1 1 d D . .
O37 O 0.2654(7) 0.3159(5) -0.0517(3) 0.210(5) Uani 1 1 d . . .
O40 O 0.1648(6) 0.3314(9) 0.0647(4) 0.307(9) Uani 1 1 d . . .
F10 F 0.50694(18) 0.11352(13) 0.24910(13) 0.0456(7) Uani 1 1 d . . .
F11 F 0.6083(2) 0.04309(12) 0.26001(12) 0.0421(7) Uani 1 1 d . . .
F12 F 0.6230(2) 0.08438(13) 0.19890(11) 0.0452(7) Uani 1 1 d . . .
F13 F 0.95267(17) 0.97305(12) 0.70112(10) 0.0350(6) Uani 1 1 d . . .
F14 F 0.87421(19) 1.05543(11) 0.74719(11) 0.0374(6) Uani 1 1 d . . .
F15 F 0.83937(19) 0.95312(12) 0.74634(10) 0.0329(6) Uani 1 1 d . . .
F16 F 0.7663(3) 0.1773(2) 0.47251(17) 0.0878(13) Uani 1 1 d . . .
F17 F 0.8179(6) 0.2826(3) 0.5019(3) 0.186(3) Uani 1 1 d . . .
F18 F 0.6592(4) 0.2465(3) 0.47665(19) 0.1133(17) Uani 1 1 d . . .
F19 F 0.4455(2) 0.13037(13) 0.75228(12) 0.0501(8) Uani 1 1 d . . .
F20 F 0.3233(3) 0.12878(15) 0.79729(15) 0.0632(9) Uani 1 1 d . . .
F21 F 0.3094(2) 0.17281(16) 0.73695(14) 0.0638(9) Uani 1 1 d . . .
F22 F 0.4856(3) 1.03472(18) -0.0490(2) 0.0853(13) Uani 1 1 d . . .
F23 F 0.3381(3) 0.97491(15) -0.0701(2) 0.0975(16) Uani 1 1 d . . .
F24 F 0.3732(3) 1.0466(2) -0.10790(16) 0.0875(13) Uani 1 1 d . . .
S4 S 0.69338(7) 0.17201(5) 0.29649(4) 0.0228(2) Uani 1 1 d . . .
S5 S 0.76301(7) 0.96728(5) 0.65794(4) 0.0241(2) Uani 1 1 d . . .
S6 S 0.72973(10) 0.24659(6) 0.56966(6) 0.0486(3) Uani 1 1 d . . .
S7 S 0.42979(9) 0.25005(5) 0.82596(5) 0.0365(3) Uani 1 1 d . . .
S8 S 0.33903(8) 1.10350(6) -0.00924(5) 0.0369(3) Uani 1 1 d . . .
Co1 Co 0.53629(4) 0.33924(3) 0.06995(2) 0.02238(13) Uani 1 1 d . . .
Co2 Co 0.22978(4) 0.42317(2) 0.41684(2) 0.01874(12) Uani 1 1 d . . .
Co3 Co 0.68931(4) 0.87243(2) 0.42962(2) 0.01799(12) Uani 1 1 d . . .
Co4 Co 0.02189(4) 0.85016(3) 0.09149(2) 0.02596(13) Uani 1 1 d . . .
O9A O -0.0079(3) 0.2575(2) 0.1987(2) 0.0506(12) Uani 0.817(4) 1 d P A 1
O10A O 0.0327(4) 0.2921(3) 0.1266(2) 0.0524(14) Uani 0.817(4) 1 d P A 1
O11A O 0.1365(4) 0.2190(2) 0.1587(3) 0.068(2) Uani 0.817(4) 1 d P A 1
F4A F 0.2279(3) 0.3662(2) 0.1970(2) 0.0489(11) Uani 0.817(4) 1 d P A 1
F5A F 0.1919(4) 0.3351(2) 0.2604(2) 0.0759(15) Uani 0.817(4) 1 d P A 1
F6A F 0.0975(3) 0.39753(18) 0.23514(18) 0.0515(11) Uani 0.817(4) 1 d P A 1
S2A S 0.06976(11) 0.27018(7) 0.16935(8) 0.0407(5) Uani 0.817(4) 1 d P A 1
C110 C 0.1525(7) 0.3477(3) 0.2175(4) 0.0315(16) Uani 0.817(4) 1 d P A 1
S2B S 0.1075(6) 0.2808(3) 0.1433(3) 0.0326(19) Uani 0.183(4) 1 d PD A 2
O9B O 0.1697(13) 0.3005(10) 0.1103(8) 0.0506(12) Uani 0.183(4) 1 d PD A 2
O10B O -0.0009(14) 0.281(2) 0.1296(14) 0.0524(14) Uani 0.183(4) 1 d PD A 2
O11B O 0.1532(19) 0.2238(11) 0.1324(15) 0.068(2) Uani 0.183(4) 1 d PD A 2
F5B F 0.2456(15) 0.3497(12) 0.2243(13) 0.082(10) Uani 0.183(4) 1 d P A 2
F6B F 0.093(2) 0.328(2) 0.2451(10) 0.153(16) Uani 0.183(4) 1 d P A 2
F4B F 0.1258(13) 0.4031(9) 0.2130(8) 0.0489(11) Uani 0.183(4) 1 d P A 2
C201 C 0.138(4) 0.329(2) 0.208(2) 0.0315(16) Uani 0.183(4) 1 d P A 2
C111 C 0.5936(6) 0.4213(4) 0.2732(3) 0.0298(15) Uani 0.673(3) 1 d P B 1
F7A F 0.6555(11) 0.3745(6) 0.2498(7) 0.053(3) Uani 0.673(3) 1 d P B 1
F8A F 0.5127(3) 0.3849(2) 0.28064(19) 0.0546(11) Uani 0.673(3) 1 d P B 1
F9A F 0.5539(3) 0.4506(2) 0.24330(15) 0.0745(10) Uani 0.673(3) 1 d P B 1
S3A S 0.6609(2) 0.48280(19) 0.33785(16) 0.0340(7) Uani 0.673(3) 1 d P B 1
O12A O 0.7028(4) 0.4398(3) 0.3636(2) 0.0402(11) Uani 0.673(3) 1 d P B 1
O13A O 0.7402(3) 0.5186(3) 0.3201(3) 0.0505(13) Uani 0.673(3) 1 d P B 1
O14A O 0.5831(16) 0.5303(14) 0.3629(9) 0.052(2) Uani 0.673(3) 1 d P B 1
O14B O 0.598(4) 0.524(3) 0.355(2) 0.052(2) Uani 0.327(3) 1 d P B 2
O13B O 0.5673(7) 0.4209(5) 0.3492(5) 0.0505(13) Uani 0.327(3) 1 d P B 2
F8B F 0.7040(7) 0.4966(5) 0.2670(4) 0.0546(11) Uani 0.327(3) 1 d P B 2
C202 C 0.6433(13) 0.4529(9) 0.2753(7) 0.049(4) Uani 0.327(3) 1 d P B 2
O12B O 0.7399(8) 0.4824(6) 0.3706(4) 0.0402(11) Uani 0.327(3) 1 d P B 2
S3B S 0.6345(6) 0.4748(5) 0.3462(4) 0.0340(7) Uani 0.327(3) 1 d P B 2
F7B F 0.669(3) 0.3944(12) 0.2497(13) 0.054(6) Uani 0.327(3) 1 d P B 2
F9B F 0.5539(3) 0.4506(2) 0.24330(15) 0.0745(10) Uani 0.327(3) 1 d P B 2
O8A O 0.1763 0.5654 0.1241 0.048 Uani 0.527(2) 1 d P C 1
O7A O 0.0482 0.4990 0.1424 0.089 Uani 0.527(2) 1 d P C 1
O6A O 0.1177 0.4535 0.0643 0.065 Uani 0.527(2) 1 d P C 1
S1A S 0.1005 0.5104 0.1023 0.053 Uani 0.527(2) 1 d P C 1
F2A F 0.0397 0.5565 0.0288 0.129 Uani 0.527(2) 1 d P C 1
F3A F -0.0209 0.6021 0.1005 0.154 Uani 0.527(2) 1 d P C 1
F1A F -0.0788 0.4990 0.0451 0.130 Uani 0.527(2) 1 d P C 1
C219 C 0.0003 0.5403 0.0624 0.077(3) Uani 0.527(2) 1 d P C 1
O44 O -0.0118(5) 0.5831(4) 0.2452(3) 0.0365(16) Uani 0.527(2) 1 d P C 1
F1C F -0.0014(7) 0.5915(5) 0.2174(5) 0.080(3) Uani 0.473(2) 1 d P C 2
F2B F 0.0896(8) 0.5132(5) 0.2002(5) 0.117(4) Uani 0.473(2) 1 d PD C 2
F3B F 0.1647(7) 0.6124(5) 0.2121(5) 0.129(5) Uani 0.473(2) 1 d PD C 2
O6B O -0.0395(7) 0.4981(5) 0.0994(4) 0.081(3) Uani 0.473(2) 1 d PD C 2
O7B O 0.0368(8) 0.6203(4) 0.1211(5) 0.087(3) Uani 0.473(2) 1 d P C 2
O8B O 0.138(3) 0.540(2) 0.0907(19) 0.46(3) Uiso 0.473(2) 1 d PD C 2
S1B S 0.0525(3) 0.5511(2) 0.1197(2) 0.0867(14) Uani 0.473(2) 1 d PD C 2
C221 C 0.0755(8) 0.5721(6) 0.1844(7) 0.077(3) Uani 0.473(2) 1 d PD C 2
O45 O -0.1051(7) 0.6316(6) 0.0453(4) 0.086(3) Uani 0.473(2) 1 d P C 2
O43A O 0.2448(4) 0.6388(3) 0.2397(2) 0.0300(17) Uani 0.525(8) 1 d P D 1
O43B O 0.1109(5) 0.7072(4) 0.3082(3) 0.049(2) Uani 0.475(8) 1 d P D 2
H30X H 0.474(4) 0.622(2) 0.505(2) 0.056(17) Uiso 1 1 d D . .
H2X H 0.395(4) 0.5040(12) 0.4754(19) 0.044(15) Uiso 1 1 d D . .
H30Y H 0.430(4) 0.616(2) 0.5465(16) 0.055(17) Uiso 1 1 d D . .
H2Y H 0.420(3) 0.441(3) 0.467(2) 0.058(17) Uiso 1 1 d D . .
H3Y H 0.588(3) 0.940(3) 0.504(2) 0.065(18) Uiso 1 1 d D . .
H3X H 0.669(4) 0.9856(15) 0.5103(19) 0.053(16) Uiso 1 1 d D . .
H4X H -0.158(4) 0.841(2) 0.045(2) 0.054(16) Uiso 1 1 d D . .
H32Y H 0.273(4) 0.8941(15) 0.438(2) 0.054(16) Uiso 1 1 d D . .
H4Y H -0.149(5) 0.7717(15) 0.046(3) 0.08(2) Uiso 1 1 d D . .
H32X H 0.242(4) 0.944(3) 0.4175(15) 0.059(18) Uiso 1 1 d D . .
H1Y H 0.388(4) 0.2608(12) 0.013(2) 0.049(16) Uiso 1 1 d D . .
H1X H 0.349(7) 0.318(8) 0.014(7) 0.31(9) Uiso 1 1 d D . .
H34X H 0.543(3) 0.139(3) 0.373(2) 0.056(17) Uiso 1 1 d D . .
H33X H 0.520(5) 0.097(3) 0.4460(18) 0.07(2) Uiso 1 1 d D . .
H31Y H 0.631(5) 0.2899(13) 0.379(2) 0.069(19) Uiso 1 1 d D . .
H33Y H 0.568(4) 0.116(2) 0.495(2) 0.09(2) Uiso 1 1 d D . .
H31X H 0.631(6) 0.347(4) 0.369(2) 0.11(3) Uiso 1 1 d D . .
H34Y H 0.455(5) 0.093(3) 0.360(2) 0.11(3) Uiso 1 1 d D . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.335(5) . ?
C1 C2 1.379(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.368(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.377(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.392(6) . ?
C4 H4 0.9500 . ?
C5 N1 1.349(5) . ?
C5 C6 1.542(6) . ?
C6 C13 1.533(6) . ?
C6 C7 1.536(6) . ?
C6 C8 1.540(6) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 N2 1.350(5) . ?
C8 C9 1.391(6) . ?
C9 C10 1.385(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.365(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.375(7) . ?
C11 H11 0.9500 . ?
C12 N2 1.335(6) . ?
C12 H12 0.9500 . ?
C13 N3 1.350(5) . ?
C13 C14 1.375(6) . ?
C14 C15 1.390(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.377(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.381(6) . ?
C16 H16 0.9500 . ?
C17 N3 1.357(5) . ?
C17 C22 1.537(5) . ?
C18 N4 1.338(5) . ?
C18 C19 1.368(6) . ?
C18 H18 0.9500 . ?
C19 N5 1.314(7) . ?
C19 H19 0.9500 . ?
C20 N5 1.338(7) . ?
C20 C21 1.391(5) . ?
C20 H20 0.9500 . ?
C21 N4 1.343(5) . ?
C21 C22 1.534(6) . ?
C22 C24 1.532(5) . ?
C22 C23 1.538(5) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 N6 1.337(5) . ?
C24 C25 1.400(6) . ?
C25 N7 1.344(6) . ?
C25 H25 0.9500 . ?
C26 N7 1.327(6) . ?
C26 C27 1.385(7) . ?
C26 H26 0.9500 . ?
C27 N6 1.338(5) . ?
C27 H27 0.9500 . ?
C28 N8 1.348(5) . ?
C28 C29 1.379(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.380(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.368(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.400(6) . ?
C31 H31 0.9500 . ?
C32 N8 1.352(5) . ?
C32 C33 1.546(6) . ?
C33 C34 1.536(5) . ?
C33 C40 1.546(5) . ?
C33 C35 1.559(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 N9 1.351(5) . ?
C35 C36 1.387(6) . ?
C36 C37 1.371(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.386(7) . ?
C37 H37 0.9500 . ?
C38 C39 1.379(6) . ?
C38 H38 0.9500 . ?
C39 N9 1.346(5) . ?
C39 H39 0.9500 . ?
C40 N10 1.345(5) . ?
C40 C41 1.392(5) . ?
C41 C42 1.383(6) . ?
C41 H41 0.9500 . ?
C42 C43 1.375(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.379(5) . ?
C43 H43 0.9500 . ?
C44 N10 1.361(5) . ?
C44 C49 1.546(5) . ?
C45 N11 1.340(5) . ?
C45 C46 1.367(6) . ?
C45 H45 0.9500 . ?
C46 N12 1.343(5) . ?
C46 H46 0.9500 . ?
C47 N12 1.347(5) . ?
C47 C48 1.387(6) . ?
C47 H47 0.9500 . ?
C48 N11 1.338(5) . ?
C48 C49 1.544(5) . ?
C49 C51 1.537(6) . ?
C49 C50 1.539(5) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 N13 1.346(5) . ?
C51 C52 1.391(5) . ?
C52 N14 1.343(6) . ?
C52 H52 0.9500 . ?
C53 N14 1.328(6) . ?
C53 C54 1.382(5) . ?
C53 H53 0.9500 . ?
C54 N13 1.330(5) . ?
C54 H54 0.9500 . ?
C55 N15 1.354(5) . ?
C55 C56 1.380(6) . ?
C55 H55 0.9500 . ?
C56 C57 1.383(6) . ?
C56 H56 0.9500 . ?
C57 C58 1.394(6) . ?
C57 H57 0.9500 . ?
C58 C59 1.380(6) . ?
C58 H58 0.9500 . ?
C59 N15 1.351(5) . ?
C59 C60 1.550(5) . ?
C60 C61 1.534(5) . ?
C60 C62 1.543(6) . ?
C60 C67 1.547(5) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 N16 1.353(5) . ?
C62 C63 1.390(6) . ?
C63 C64 1.381(6) . ?
C63 H63 0.9500 . ?
C64 C65 1.375(6) . ?
C64 H64 0.9500 . ?
C65 C66 1.386(6) . ?
C65 H65 0.9500 . ?
C66 N16 1.339(5) . ?
C66 H66 0.9500 . ?
C67 N17 1.351(5) . ?
C67 C68 1.382(5) . ?
C68 C69 1.377(6) . ?
C68 H68 0.9500 . ?
C69 C70 1.379(6) . ?
C69 H69 0.9500 . ?
C70 C71 1.387(5) . ?
C70 H70 0.9500 . ?
C71 N17 1.352(5) . ?
C71 C76 1.540(5) . ?
C72 N18 1.339(5) . ?
C72 C73 1.381(5) . ?
C72 H72 0.9500 . ?
C73 N19 1.337(5) . ?
C73 H73 0.9500 . ?
C74 N19 1.324(5) . ?
C74 C75 1.398(5) . ?
C74 H74 0.9500 . ?
C75 N18 1.350(5) . ?
C75 C76 1.538(6) . ?
C76 C77 1.537(5) . ?
C76 C78 1.537(5) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 N20 1.340(5) . ?
C78 C79 1.389(6) . ?
C79 N21 1.336(6) . ?
C79 H79 0.9500 . ?
C80 N21 1.334(6) . ?
C80 C81 1.375(6) . ?
C80 H80 0.9500 . ?
C81 N20 1.349(5) . ?
C81 H81 0.9500 . ?
C82 N22 1.347(5) . ?
C82 C83 1.361(8) . ?
C82 H82 0.9500 . ?
C83 C84 1.301(8) . ?
C83 H83 0.9500 . ?
C84 C85 1.318(7) . ?
C84 H84 0.9500 . ?
C85 C86 1.379(7) . ?
C85 H85 0.9500 . ?
C86 N22 1.336(5) . ?
C86 C87 1.535(5) . ?
C87 C89 1.532(6) . ?
C87 C88 1.537(5) . ?
C87 C94 1.545(5) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 N23 1.337(5) . ?
C89 C90 1.388(6) . ?
C90 C91 1.325(7) . ?
C90 H90 0.9500 . ?
C91 C92 1.297(8) . ?
C91 H91 0.9500 . ?
C92 C93 1.386(7) . ?
C92 H92 0.9500 . ?
C93 N23 1.339(6) . ?
C93 H93 0.9500 . ?
C94 N24 1.350(5) . ?
C94 C95 1.384(6) . ?
C95 C96 1.384(6) . ?
C95 H95 0.9500 . ?
C96 C97 1.382(6) . ?
C96 H96 0.9500 . ?
C97 C98 1.395(6) . ?
C97 H97 0.9500 . ?
C98 N24 1.347(5) . ?
C98 C103 1.543(5) . ?
C99 N25 1.343(5) . ?
C99 C100 1.371(6) . ?
C99 H99 0.9500 . ?
C100 N26 1.377(6) . ?
C100 H100 0.9500 . ?
C101 N26 1.383(6) . ?
C101 C102 1.389(6) . ?
C101 H101 0.9500 . ?
C102 N25 1.347(5) . ?
C102 C103 1.548(6) . ?
C103 C104 1.531(5) . ?
C103 C105 1.549(5) . ?
C104 H10A 0.9800 . ?
C104 H10B 0.9800 . ?
C104 H10C 0.9800 . ?
C105 N27 1.345(5) . ?
C105 C106 1.391(5) . ?
C106 N28 1.394(6) . ?
C106 H106 0.9500 . ?
C107 C108 1.371(6) . ?
C107 N28 1.387(7) . ?
C107 H107 0.9500 . ?
C108 N27 1.345(5) . ?
C108 H108 0.9500 . ?
C112 F12 1.323(5) . ?
C112 F11 1.333(5) . ?
C112 F10 1.333(5) . ?
C112 S4 1.823(4) . ?
C113 F14 1.332(4) . ?
C113 F13 1.335(4) . ?
C113 F15 1.336(5) . ?
C113 S5 1.813(5) . ?
C114 F17 1.245(7) . ?
C114 F16 1.328(7) . ?
C114 F18 1.337(8) . ?
C114 S6 1.809(7) . ?
C115 F19 1.313(5) . ?
C115 F20 1.320(6) . ?
C115 F21 1.338(6) . ?
C115 S7 1.824(5) . ?
C116 F22 1.307(7) . ?
C116 F23 1.316(6) . ?
C116 F24 1.363(8) . ?
C116 S8 1.805(6) . ?
N1 Co1 2.054(3) . ?
N2 Co1 2.057(4) . ?
N3 Co1 2.042(3) . ?
N4 Co1 2.069(3) . ?
N6 Co1 2.071(3) . ?
N8 Co2 2.125(3) . ?
N9 Co2 2.125(3) . ?
N10 Co2 2.112(3) . ?
N11 Co2 2.134(3) . ?
N13 Co2 2.138(3) . ?
N15 Co3 2.119(3) . ?
N16 Co3 2.112(3) . ?
N17 Co3 2.116(3) . ?
N18 Co3 2.157(3) . ?
N20 Co3 2.124(3) . ?
N22 Co4 2.131(4) . ?
N23 Co4 2.147(3) . ?
N24 Co4 2.105(3) . ?
N25 Co4 2.109(3) . ?
N27 Co4 2.140(3) . ?
O1 Co1 1.958(4) . ?
O1 H1Y 0.84(2) . ?
O1 H1X 0.85(2) . ?
O2 Co2 2.042(3) . ?
O2 H2X 0.84(2) . ?
O2 H2Y 0.83(2) . ?
O3 Co3 2.016(3) . ?
O3 H3Y 0.85(2) . ?
O3 H3X 0.84(2) . ?
O4 Co4 2.049(3) . ?
O4 H4X 0.84(2) . ?
O4 H4Y 0.83(2) . ?
O15 S4 1.437(3) . ?
O16 S4 1.437(3) . ?
O17 S4 1.448(3) . ?
O18 S5 1.441(3) . ?
O19 S5 1.449(3) . ?
O20 S5 1.442(3) . ?
O21 S6 1.408(3) . ?
O22 S6 1.407(4) . ?
O23 S6 1.424(6) . ?
O24 S7 1.432(4) . ?
O25 S7 1.444(4) . ?
O26 S7 1.434(4) . ?
O27 S8 1.423(3) . ?
O28 S8 1.434(4) . ?
O29 S8 1.443(3) . ?
O30 H30X 0.85(2) . ?
O30 H30Y 0.85(2) . ?
O31 H31Y 0.85(2) . ?
O31 H31X 0.85(2) . ?
O32 H32Y 0.85(2) . ?
O32 H32X 0.84(2) . ?
O33 H33X 0.86(2) . ?
O33 H33Y 0.85(2) . ?
O34 H34X 0.85(2) . ?
O34 H34Y 0.85(2) . ?
O40 O9B 1.58(2) . ?
O9A S2A 1.434(5) . ?
O10A S2A 1.440(6) . ?
O11A S2A 1.415(5) . ?
F4A C110 1.294(11) . ?
F5A C110 1.336(11) . ?
F6A C110 1.299(10) . ?
S2A C110 1.840(6) . ?
S2B O11B 1.335(17) . ?
S2B O9B 1.423(15) . ?
S2B O10B 1.442(18) . ?
S2B C201 1.65(5) . ?
F5B C201 1.42(5) . ?
F6B C201 1.22(6) . ?
F4B C201 1.53(5) . ?
C111 F9A 1.272(8) . ?
C111 F8A 1.345(9) . ?
C111 F7A 1.352(16) . ?
C111 S3A 1.821(9) . ?
S3A O12A 1.431(6) . ?
S3A O13A 1.467(5) . ?
S3A O14A 1.530(13) . ?
O14B S3B 1.13(5) . ?
O13B S3B 1.415(12) . ?
F8B C202 1.27(2) . ?
C202 F7B 1.27(3) . ?
C202 S3B 1.82(2) . ?
O12B S3B 1.444(14) . ?
O8A S1A 1.3685 . ?
O7A S1A 1.4285 . ?
O6A S1A 1.3167 . ?
S1A C219 1.8970 . ?
F2A C219 1.2322 . ?
F3A C219 1.4023 . ?
F1A C219 1.2318 . ?
F1C C221 1.418(17) . ?
F2B C221 1.464(14) . ?
F3B C221 1.359(12) . ?
O6B S1B 1.487(9) . ?
O7B S1B 1.471(9) . ?
O8B S1B 1.431(18) . ?
S1B C221 1.622(17) . ?

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
N1 C1 C2 123.2(4) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C3 C2 C1 118.5(4) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C2 C3 C4 119.2(4) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C3 C4 C5 119.8(4) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
N1 C5 C4 120.6(4) . . ?
N1 C5 C6 117.5(3) . . ?
C4 C5 C6 121.8(4) . . ?
C13 C6 C7 110.0(4) . . ?
C13 C6 C8 110.2(3) . . ?
C7 C6 C8 109.8(4) . . ?
C13 C6 C5 109.5(3) . . ?
C7 C6 C5 110.1(3) . . ?
C8 C6 C5 107.2(3) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 C9 120.4(4) . . ?
N2 C8 C6 117.0(4) . . ?
C9 C8 C6 122.4(4) . . ?
C10 C9 C8 119.9(5) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C11 C10 C9 118.8(5) . . ?
C11 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
C10 C11 C12 118.8(5) . . ?
C10 C11 H11 120.6 . . ?
C12 C11 H11 120.6 . . ?
N2 C12 C11 123.3(5) . . ?
N2 C12 H12 118.4 . . ?
C11 C12 H12 118.4 . . ?
N3 C13 C14 121.2(4) . . ?
N3 C13 C6 117.7(4) . . ?
C14 C13 C6 121.1(4) . . ?
C13 C14 C15 119.7(4) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C16 C15 C14 118.9(4) . . ?
C16 C15 H15 120.6 . . ?
C14 C15 H15 120.6 . . ?
C15 C16 C17 119.6(4) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
N3 C17 C16 121.2(4) . . ?
N3 C17 C22 117.2(3) . . ?
C16 C17 C22 121.6(4) . . ?
N4 C18 C19 121.2(5) . . ?
N4 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
N5 C19 C18 122.9(5) . . ?
N5 C19 H19 118.5 . . ?
C18 C19 H19 118.5 . . ?
N5 C20 C21 123.1(5) . . ?
N5 C20 H20 118.4 . . ?
C21 C20 H20 118.4 . . ?
N4 C21 C20 119.2(4) . . ?
N4 C21 C22 117.6(3) . . ?
C20 C21 C22 123.2(4) . . ?
C24 C22 C21 107.8(3) . . ?
C24 C22 C17 110.4(3) . . ?
C21 C22 C17 109.1(3) . . ?
C24 C22 C23 109.9(3) . . ?
C21 C22 C23 110.0(3) . . ?
C17 C22 C23 109.7(3) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N6 C24 C25 120.0(4) . . ?
N6 C24 C22 117.8(3) . . ?
C25 C24 C22 122.2(4) . . ?
N7 C25 C24 122.3(4) . . ?
N7 C25 H25 118.9 . . ?
C24 C25 H25 118.9 . . ?
N7 C26 C27 121.9(4) . . ?
N7 C26 H26 119.1 . . ?
C27 C26 H26 119.1 . . ?
N6 C27 C26 121.6(4) . . ?
N6 C27 H27 119.2 . . ?
C26 C27 H27 119.2 . . ?
N8 C28 C29 123.4(4) . . ?
N8 C28 H28 118.3 . . ?
C29 C28 H28 118.3 . . ?
C28 C29 C30 117.8(4) . . ?
C28 C29 H29 121.1 . . ?
C30 C29 H29 121.1 . . ?
C31 C30 C29 119.5(4) . . ?
C31 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
C30 C31 C32 120.7(4) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 H31 119.6 . . ?
N8 C32 C31 119.6(4) . . ?
N8 C32 C33 118.2(3) . . ?
C31 C32 C33 122.2(3) . . ?
C34 C33 C40 109.5(3) . . ?
C34 C33 C32 109.4(3) . . ?
C40 C33 C32 111.9(3) . . ?
C34 C33 C35 109.5(3) . . ?
C40 C33 C35 108.6(3) . . ?
C32 C33 C35 107.9(3) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N9 C35 C36 120.8(4) . . ?
N9 C35 C33 117.7(3) . . ?
C36 C35 C33 121.4(3) . . ?
C37 C36 C35 120.2(4) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C36 C37 C38 119.2(4) . . ?
C36 C37 H37 120.4 . . ?
C38 C37 H37 120.4 . . ?
C39 C38 C37 117.9(4) . . ?
C39 C38 H38 121.0 . . ?
C37 C38 H38 121.0 . . ?
N9 C39 C38 123.4(4) . . ?
N9 C39 H39 118.3 . . ?
C38 C39 H39 118.3 . . ?
N10 C40 C41 121.1(3) . . ?
N10 C40 C33 118.4(3) . . ?
C41 C40 C33 120.5(3) . . ?
C42 C41 C40 119.1(3) . . ?
C42 C41 H41 120.4 . . ?
C40 C41 H41 120.4 . . ?
C43 C42 C41 119.6(4) . . ?
C43 C42 H42 120.2 . . ?
C41 C42 H42 120.2 . . ?
C42 C43 C44 119.4(4) . . ?
C42 C43 H43 120.3 . . ?
C44 C43 H43 120.3 . . ?
N10 C44 C43 121.2(3) . . ?
N10 C44 C49 117.3(3) . . ?
C43 C44 C49 121.5(3) . . ?
N11 C45 C46 122.0(4) . . ?
N11 C45 H45 119.0 . . ?
C46 C45 H45 119.0 . . ?
N12 C46 C45 121.1(4) . . ?
N12 C46 H46 119.4 . . ?
C45 C46 H46 119.4 . . ?
N12 C47 C48 122.1(4) . . ?
N12 C47 H47 118.9 . . ?
C48 C47 H47 118.9 . . ?
N11 C48 C47 120.0(3) . . ?
N11 C48 C49 118.1(3) . . ?
C47 C48 C49 122.0(3) . . ?
C51 C49 C50 109.4(3) . . ?
C51 C49 C48 110.5(3) . . ?
C50 C49 C48 109.3(3) . . ?
C51 C49 C44 109.2(3) . . ?
C50 C49 C44 110.1(3) . . ?
C48 C49 C44 108.3(3) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N13 C51 C52 119.0(4) . . ?
N13 C51 C49 118.5(3) . . ?
C52 C51 C49 122.4(3) . . ?
N14 C52 C51 123.4(4) . . ?
N14 C52 H52 118.3 . . ?
C51 C52 H52 118.3 . . ?
N14 C53 C54 121.3(4) . . ?
N14 C53 H53 119.3 . . ?
C54 C53 H53 119.3 . . ?
N13 C54 C53 122.3(4) . . ?
N13 C54 H54 118.8 . . ?
C53 C54 H54 118.8 . . ?
N15 C55 C56 123.3(4) . . ?
N15 C55 H55 118.3 . . ?
C56 C55 H55 118.3 . . ?
C55 C56 C57 118.1(4) . . ?
C55 C56 H56 121.0 . . ?
C57 C56 H56 121.0 . . ?
C56 C57 C58 118.9(4) . . ?
C56 C57 H57 120.6 . . ?
C58 C57 H57 120.6 . . ?
C59 C58 C57 120.1(4) . . ?
C59 C58 H58 119.9 . . ?
C57 C58 H58 119.9 . . ?
N15 C59 C58 121.0(3) . . ?
N15 C59 C60 117.1(3) . . ?
C58 C59 C60 121.9(3) . . ?
C61 C60 C62 109.0(3) . . ?
C61 C60 C67 109.4(3) . . ?
C62 C60 C67 108.9(3) . . ?
C61 C60 C59 109.4(3) . . ?
C62 C60 C59 109.0(3) . . ?
C67 C60 C59 111.1(3) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
N16 C62 C63 120.7(4) . . ?
N16 C62 C60 116.7(3) . . ?
C63 C62 C60 122.6(3) . . ?
C64 C63 C62 119.7(4) . . ?
C64 C63 H63 120.2 . . ?
C62 C63 H63 120.2 . . ?
C65 C64 C63 119.9(4) . . ?
C65 C64 H64 120.1 . . ?
C63 C64 H64 120.1 . . ?
C64 C65 C66 117.5(4) . . ?
C64 C65 H65 121.3 . . ?
C66 C65 H65 121.3 . . ?
N16 C66 C65 123.7(4) . . ?
N16 C66 H66 118.2 . . ?
C65 C66 H66 118.2 . . ?
N17 C67 C68 121.4(3) . . ?
N17 C67 C60 117.0(3) . . ?
C68 C67 C60 121.6(3) . . ?
C69 C68 C67 118.9(4) . . ?
C69 C68 H68 120.5 . . ?
C67 C68 H68 120.5 . . ?
C68 C69 C70 119.9(4) . . ?
C68 C69 H69 120.0 . . ?
C70 C69 H69 120.0 . . ?
C69 C70 C71 119.1(4) . . ?
C69 C70 H70 120.5 . . ?
C71 C70 H70 120.5 . . ?
N17 C71 C70 121.0(3) . . ?
N17 C71 C76 117.9(3) . . ?
C70 C71 C76 121.1(3) . . ?
N18 C72 C73 121.3(4) . . ?
N18 C72 H72 119.4 . . ?
C73 C72 H72 119.4 . . ?
N19 C73 C72 121.5(4) . . ?
N19 C73 H73 119.3 . . ?
C72 C73 H73 119.3 . . ?
N19 C74 C75 122.4(4) . . ?
N19 C74 H74 118.8 . . ?
C75 C74 H74 118.8 . . ?
N18 C75 C74 119.5(4) . . ?
N18 C75 C76 118.0(3) . . ?
C74 C75 C76 122.5(3) . . ?
C77 C76 C78 108.3(3) . . ?
C77 C76 C75 109.5(3) . . ?
C78 C76 C75 109.3(3) . . ?
C77 C76 C71 110.1(3) . . ?
C78 C76 C71 111.9(3) . . ?
C75 C76 C71 107.7(3) . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
N20 C78 C79 119.3(4) . . ?
N20 C78 C76 117.7(3) . . ?
C79 C78 C76 123.0(3) . . ?
N21 C79 C78 123.6(4) . . ?
N21 C79 H79 118.2 . . ?
C78 C79 H79 118.2 . . ?
N21 C80 C81 122.0(4) . . ?
N21 C80 H80 119.0 . . ?
C81 C80 H80 119.0 . . ?
N20 C81 C80 121.4(4) . . ?
N20 C81 H81 119.3 . . ?
C80 C81 H81 119.3 . . ?
N22 C82 C83 121.0(5) . . ?
N22 C82 H82 119.5 . . ?
C83 C82 H82 119.5 . . ?
C84 C83 C82 122.0(5) . . ?
C84 C83 H83 119.0 . . ?
C82 C83 H83 119.0 . . ?
C83 C84 C85 117.0(5) . . ?
C83 C84 H84 121.5 . . ?
C85 C84 H84 121.5 . . ?
C84 C85 C86 123.6(5) . . ?
C84 C85 H85 118.2 . . ?
C86 C85 H85 118.2 . . ?
N22 C86 C85 118.4(4) . . ?
N22 C86 C87 118.7(4) . . ?
C85 C86 C87 122.8(4) . . ?
C89 C87 C86 108.9(3) . . ?
C89 C87 C88 109.8(3) . . ?
C86 C87 C88 109.1(3) . . ?
C89 C87 C94 109.0(3) . . ?
C86 C87 C94 109.9(3) . . ?
C88 C87 C94 110.1(3) . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
N23 C89 C90 118.8(4) . . ?
N23 C89 C87 119.1(3) . . ?
C90 C89 C87 122.1(4) . . ?
C91 C90 C89 123.9(5) . . ?
C91 C90 H90 118.1 . . ?
C89 C90 H90 118.1 . . ?
C92 C91 C90 116.1(4) . . ?
C92 C91 H91 121.9 . . ?
C90 C91 H91 121.9 . . ?
C91 C92 C93 122.6(5) . . ?
C91 C92 H92 118.7 . . ?
C93 C92 H92 118.7 . . ?
N23 C93 C92 120.9(5) . . ?
N23 C93 H93 119.6 . . ?
C92 C93 H93 119.6 . . ?
N24 C94 C95 121.3(3) . . ?
N24 C94 C87 118.0(3) . . ?
C95 C94 C87 120.8(3) . . ?
C96 C95 C94 119.1(4) . . ?
C96 C95 H95 120.5 . . ?
C94 C95 H95 120.5 . . ?
C97 C96 C95 119.4(4) . . ?
C97 C96 H96 120.3 . . ?
C95 C96 H96 120.3 . . ?
C96 C97 C98 119.3(4) . . ?
C96 C97 H97 120.3 . . ?
C98 C97 H97 120.3 . . ?
N24 C98 C97 120.6(4) . . ?
N24 C98 C103 118.3(3) . . ?
C97 C98 C103 121.0(3) . . ?
N25 C99 C100 123.3(4) . . ?
N25 C99 H99 118.4 . . ?
C100 C99 H99 118.4 . . ?
C99 C100 N26 119.0(4) . . ?
C99 C100 H100 120.5 . . ?
N26 C100 H100 120.5 . . ?
N26 C101 C102 120.7(4) . . ?
N26 C101 H101 119.7 . . ?
C102 C101 H101 119.7 . . ?
N25 C102 C101 120.5(4) . . ?
N25 C102 C103 117.3(3) . . ?
C101 C102 C103 122.2(3) . . ?
C104 C103 C98 109.3(3) . . ?
C104 C103 C102 108.6(3) . . ?
C98 C103 C102 111.6(3) . . ?
C104 C103 C105 110.2(3) . . ?
C98 C103 C105 109.5(3) . . ?
C102 C103 C105 107.6(3) . . ?
C103 C104 H10A 109.5 . . ?
C103 C104 H10B 109.5 . . ?
H10A C104 H10B 109.5 . . ?
C103 C104 H10C 109.5 . . ?
H10A C104 H10C 109.5 . . ?
H10B C104 H10C 109.5 . . ?
N27 C105 C106 120.4(4) . . ?
N27 C105 C103 117.6(3) . . ?
C106 C105 C103 121.9(4) . . ?
C105 C106 N28 120.3(4) . . ?
C105 C106 H106 119.8 . . ?
N28 C106 H106 119.8 . . ?
C108 C107 N28 118.4(4) . . ?
C108 C107 H107 120.8 . . ?
N28 C107 H107 120.8 . . ?
N27 C108 C107 123.5(4) . . ?
N27 C108 H108 118.2 . . ?
C107 C108 H108 118.2 . . ?
F12 C112 F11 107.6(3) . . ?
F12 C112 F10 107.7(4) . . ?
F11 C112 F10 107.2(3) . . ?
F12 C112 S4 111.1(3) . . ?
F11 C112 S4 111.6(3) . . ?
F10 C112 S4 111.5(3) . . ?
F14 C113 F13 107.5(3) . . ?
F14 C113 F15 107.5(3) . . ?
F13 C113 F15 107.1(3) . . ?
F14 C113 S5 112.2(3) . . ?
F13 C113 S5 111.5(3) . . ?
F15 C113 S5 110.8(3) . . ?
F17 C114 F16 108.1(6) . . ?
F17 C114 F18 110.4(7) . . ?
F16 C114 F18 103.3(6) . . ?
F17 C114 S6 113.9(6) . . ?
F16 C114 S6 112.0(4) . . ?
F18 C114 S6 108.6(4) . . ?
F19 C115 F20 108.7(4) . . ?
F19 C115 F21 107.3(4) . . ?
F20 C115 F21 107.3(4) . . ?
F19 C115 S7 111.9(3) . . ?
F20 C115 S7 111.3(3) . . ?
F21 C115 S7 110.2(3) . . ?
F22 C116 F23 108.9(5) . . ?
F22 C116 F24 106.7(5) . . ?
F23 C116 F24 106.9(6) . . ?
F22 C116 S8 112.9(5) . . ?
F23 C116 S8 111.7(4) . . ?
F24 C116 S8 109.5(4) . . ?
C1 N1 C5 118.6(4) . . ?
C1 N1 Co1 121.5(3) . . ?
C5 N1 Co1 119.8(3) . . ?
C12 N2 C8 118.6(4) . . ?
C12 N2 Co1 121.5(3) . . ?
C8 N2 Co1 119.8(3) . . ?
C13 N3 C17 119.5(3) . . ?
C13 N3 Co1 120.0(3) . . ?
C17 N3 Co1 120.5(3) . . ?
C18 N4 C21 117.6(4) . . ?
C18 N4 Co1 122.2(3) . . ?
C21 N4 Co1 120.0(3) . . ?
C19 N5 C20 115.8(4) . . ?
C24 N6 C27 117.6(4) . . ?
C24 N6 Co1 119.8(3) . . ?
C27 N6 Co1 122.7(3) . . ?
C26 N7 C25 116.5(4) . . ?
C28 N8 C32 118.9(3) . . ?
C28 N8 Co2 122.1(2) . . ?
C32 N8 Co2 118.9(3) . . ?
C39 N9 C35 118.3(3) . . ?
C39 N9 Co2 122.6(3) . . ?
C35 N9 Co2 119.0(2) . . ?
C40 N10 C44 119.6(3) . . ?
C40 N10 Co2 119.5(2) . . ?
C44 N10 Co2 120.8(2) . . ?
C48 N11 C45 117.9(3) . . ?
C48 N11 Co2 120.5(2) . . ?
C45 N11 Co2 121.5(3) . . ?
C46 N12 C47 116.8(4) . . ?
C54 N13 C51 117.6(3) . . ?
C54 N13 Co2 122.5(3) . . ?
C51 N13 Co2 119.2(3) . . ?
C53 N14 C52 116.1(4) . . ?
C59 N15 C55 118.4(3) . . ?
C59 N15 Co3 119.1(2) . . ?
C55 N15 Co3 121.9(2) . . ?
C66 N16 C62 118.5(3) . . ?
C66 N16 Co3 120.5(2) . . ?
C62 N16 Co3 120.9(3) . . ?
C67 N17 C71 119.6(3) . . ?
C67 N17 Co3 119.8(2) . . ?
C71 N17 Co3 119.6(2) . . ?
C72 N18 C75 117.9(3) . . ?
C72 N18 Co3 122.8(2) . . ?
C75 N18 Co3 119.2(3) . . ?
C74 N19 C73 117.4(3) . . ?
C78 N20 C81 117.7(4) . . ?
C78 N20 Co3 119.7(3) . . ?
C81 N20 Co3 122.1(3) . . ?
C80 N21 C79 115.9(4) . . ?
C86 N22 C82 117.8(4) . . ?
C86 N22 Co4 119.5(3) . . ?
C82 N22 Co4 122.7(3) . . ?
C89 N23 C93 117.6(4) . . ?
C89 N23 Co4 118.7(3) . . ?
C93 N23 Co4 123.3(3) . . ?
C98 N24 C94 120.1(3) . . ?
C98 N24 Co4 119.7(2) . . ?
C94 N24 Co4 120.0(2) . . ?
C99 N25 C102 118.5(4) . . ?
C99 N25 Co4 121.3(3) . . ?
C102 N25 Co4 120.0(3) . . ?
C100 N26 C101 118.0(4) . . ?
C105 N27 C108 119.0(4) . . ?
C105 N27 Co4 119.6(3) . . ?
C108 N27 Co4 121.3(3) . . ?
C107 N28 C106 118.4(4) . . ?
Co1 O1 H1Y 113(4) . . ?
Co1 O1 H1X 139(10) . . ?
H1Y O1 H1X 105(10) . . ?
Co2 O2 H2X 125(3) . . ?
Co2 O2 H2Y 129(4) . . ?
H2X O2 H2Y 106(5) . . ?
Co3 O3 H3Y 125(4) . . ?
Co3 O3 H3X 129(4) . . ?
H3Y O3 H3X 105(5) . . ?
Co4 O4 H4X 115(4) . . ?
Co4 O4 H4Y 120(5) . . ?
H4X O4 H4Y 125(6) . . ?
H30X O30 H30Y 106(5) . . ?
H31Y O31 H31X 102(6) . . ?
H32Y O32 H32X 113(5) . . ?
H33X O33 H33Y 99(6) . . ?
H34X O34 H34Y 110(6) . . ?
O16 S4 O15 115.89(18) . . ?
O16 S4 O17 114.7(2) . . ?
O15 S4 O17 114.11(18) . . ?
O16 S4 C112 102.84(17) . . ?
O15 S4 C112 103.99(19) . . ?
O17 S4 C112 102.96(19) . . ?
O18 S5 O20 115.26(17) . . ?
O18 S5 O19 114.90(17) . . ?
O20 S5 O19 114.69(17) . . ?
O18 S5 C113 103.71(18) . . ?
O20 S5 C113 104.02(17) . . ?
O19 S5 C113 101.86(19) . . ?
O22 S6 O21 115.4(3) . . ?
O22 S6 O23 112.2(5) . . ?
O21 S6 O23 115.6(4) . . ?
O22 S6 C114 104.0(3) . . ?
O21 S6 C114 105.6(3) . . ?
O23 S6 C114 102.1(3) . . ?
O24 S7 O26 114.6(2) . . ?
O24 S7 O25 115.2(3) . . ?
O26 S7 O25 114.5(2) . . ?
O24 S7 C115 103.5(2) . . ?
O26 S7 C115 103.8(2) . . ?
O25 S7 C115 103.0(2) . . ?
O27 S8 O28 115.5(3) . . ?
O27 S8 O29 114.5(2) . . ?
O28 S8 O29 114.3(2) . . ?
O27 S8 C116 102.7(2) . . ?
O28 S8 C116 103.9(3) . . ?
O29 S8 C116 103.7(3) . . ?
O1 Co1 N3 178.14(13) . . ?
O1 Co1 N1 93.47(14) . . ?
N3 Co1 N1 87.94(13) . . ?
O1 Co1 N2 91.56(14) . . ?
N3 Co1 N2 89.84(13) . . ?
N1 Co1 N2 81.72(13) . . ?
O1 Co1 N4 91.88(14) . . ?
N3 Co1 N4 86.70(13) . . ?
N1 Co1 N4 174.64(14) . . ?
N2 Co1 N4 97.99(12) . . ?
O1 Co1 N6 89.55(14) . . ?
N3 Co1 N6 89.06(13) . . ?
N1 Co1 N6 97.79(13) . . ?
N2 Co1 N6 178.82(14) . . ?
N4 Co1 N6 82.40(12) . . ?
O2 Co2 N10 176.32(11) . . ?
O2 Co2 N9 94.26(12) . . ?
N10 Co2 N9 88.39(12) . . ?
O2 Co2 N8 94.46(12) . . ?
N10 Co2 N8 88.50(12) . . ?
N9 Co2 N8 80.22(12) . . ?
O2 Co2 N11 91.19(12) . . ?
N10 Co2 N11 85.86(12) . . ?
N9 Co2 N11 99.44(12) . . ?
N8 Co2 N11 174.35(12) . . ?
O2 Co2 N13 91.14(11) . . ?
N10 Co2 N13 86.26(12) . . ?
N9 Co2 N13 174.45(12) . . ?
N8 Co2 N13 98.14(12) . . ?
N11 Co2 N13 81.66(12) . . ?
O3 Co3 N16 94.60(12) . . ?
O3 Co3 N17 176.74(11) . . ?
N16 Co3 N17 87.26(12) . . ?
O3 Co3 N15 95.82(11) . . ?
N16 Co3 N15 80.73(12) . . ?
N17 Co3 N15 87.12(11) . . ?
O3 Co3 N20 90.94(12) . . ?
N16 Co3 N20 174.25(12) . . ?
N17 Co3 N20 87.28(12) . . ?
N15 Co3 N20 97.20(12) . . ?
O3 Co3 N18 91.20(11) . . ?
N16 Co3 N18 100.04(12) . . ?
N17 Co3 N18 85.83(11) . . ?
N15 Co3 N18 172.86(12) . . ?
N20 Co3 N18 81.35(12) . . ?
O4 Co4 N24 178.78(14) . . ?
O4 Co4 N25 91.84(14) . . ?
N24 Co4 N25 89.18(13) . . ?
O4 Co4 N22 90.11(14) . . ?
N24 Co4 N22 88.89(13) . . ?
N25 Co4 N22 177.39(13) . . ?
O4 Co4 N27 94.08(14) . . ?
N24 Co4 N27 85.42(12) . . ?
N25 Co4 N27 81.33(13) . . ?
N22 Co4 N27 100.26(13) . . ?
O4 Co4 N23 95.48(14) . . ?
N24 Co4 N23 85.03(13) . . ?
N25 Co4 N23 97.31(13) . . ?
N22 Co4 N23 80.77(13) . . ?
N27 Co4 N23 170.37(14) . . ?
O11A S2A O9A 111.8(3) . . ?
O11A S2A O10A 118.4(4) . . ?
O9A S2A O10A 114.0(3) . . ?
O11A S2A C110 103.1(4) . . ?
O9A S2A C110 104.8(4) . . ?
O10A S2A C110 102.5(4) . . ?
F4A C110 F6A 111.0(6) . . ?
F4A C110 F5A 108.0(7) . . ?
F6A C110 F5A 106.3(7) . . ?
F4A C110 S2A 112.6(6) . . ?
F6A C110 S2A 109.5(6) . . ?
F5A C110 S2A 109.3(5) . . ?
O11B S2B O9B 88.0(15) . . ?
O11B S2B O10B 125(2) . . ?
O9B S2B O10B 114.8(16) . . ?
O11B S2B C201 109(3) . . ?
O9B S2B C201 114(2) . . ?
O10B S2B C201 106(2) . . ?
S2B O9B O40 142.0(14) . . ?
F6B C201 F5B 113(5) . . ?
F6B C201 F4B 98(4) . . ?
F5B C201 F4B 89(3) . . ?
F6B C201 S2B 128(4) . . ?
F5B C201 S2B 112(4) . . ?
F4B C201 S2B 106(4) . . ?
F9A C111 F8A 103.7(6) . . ?
F9A C111 F7A 114.5(8) . . ?
F8A C111 F7A 105.7(8) . . ?
F9A C111 S3A 112.6(5) . . ?
F8A C111 S3A 110.2(4) . . ?
F7A C111 S3A 109.7(8) . . ?
O12A S3A O13A 112.0(4) . . ?
O12A S3A O14A 120.4(11) . . ?
O13A S3A O14A 111.6(12) . . ?
O12A S3A C111 103.5(4) . . ?
O13A S3A C111 100.7(4) . . ?
O14A S3A C111 106.0(10) . . ?
F7B C202 F8B 106.0(19) . . ?
F7B C202 S3B 117.5(19) . . ?
F8B C202 S3B 113.1(12) . . ?
O14B S3B O13B 112(3) . . ?
O14B S3B O12B 116(3) . . ?
O13B S3B O12B 116.6(9) . . ?
O14B S3B C202 100(3) . . ?
O13B S3B C202 106.6(10) . . ?
O12B S3B C202 103.1(8) . . ?
O6A S1A O8A 119.546(2) . . ?
O6A S1A O7A 114.080(2) . . ?
O8A S1A O7A 112.149(1) . . ?
O6A S1A C219 100.351(2) . . ?
O8A S1A C219 104.229(2) . . ?
O7A S1A C219 103.768(2) . . ?
F1A C219 F2A 116.091(2) . . ?
F1A C219 F3A 109.178(2) . . ?
F2A C219 F3A 105.839(2) . . ?
F1A C219 S1A 111.917(2) . . ?
F2A C219 S1A 109.291(2) . . ?
F3A C219 S1A 103.615(2) . . ?
O8B S1B O7B 99(2) . . ?
O8B S1B O6B 118.6(19) . . ?
O7B S1B O6B 116.2(7) . . ?
O8B S1B C221 118(2) . . ?
O7B S1B C221 96.5(7) . . ?
O6B S1B C221 106.4(6) . . ?
F3B C221 F1C 107.7(12) . . ?
F3B C221 F2B 98.1(10) . . ?
F1C C221 F2B 91.4(11) . . ?
F3B C221 S1B 118.4(12) . . ?
F1C C221 S1B 122.1(9) . . ?
F2B C221 S1B 113.4(9) . . ?

_diffrn_measured_fraction_theta_max 0.951
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.952
_refine_diff_density_max         1.674
_refine_diff_density_min         -1.504
_refine_diff_density_rms         0.084

# start Validation Reply Form
_vrf_PLAT222_shelxl              
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PROBLEM: Large Non-Solvent H Uiso(max)/Uiso(min) ... 10.0 Ratio
RESPONSE: Originates from disordered outer sphere water molecules.
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_vrf_PLAT430_shelxl              
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PROBLEM: Short Inter D...A Contact O37 .. O45 .. 2.46 Ang.
RESPONSE: Originates from outer sphere water molecules with large thermal ellipsoids that were found near disordered outer sphere triflate counterions.
;
_vrf_PLAT702_shelxl              
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PROBLEM: Angle Calc 114.17(1), Rep 114.08, Dev.. 9.00 Sigma
RESPONSE: Disordered outer sphere triflate counterions were constrained and modeled with fractional occupancy over two positions.
;
# end Validation Reply Form
