# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2022

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

data_mag156_150k
_database_code_depnum_ccdc_archive 'CCDC 2096132'
loop_
_audit_author_name
_audit_author_address
'Alessandro Prescimone'
;University of Basel
Switzerland
;
_audit_update_record             
;
2021-07-13 deposited with the CCDC.	2021-12-06 downloaded from the CCDC.
;
_audit_creation_date             2020-10-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
giacomo.manfroni@unibas.ch
alessandro.prescimone@unibas.ch
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H33 N9, 1.75[C3H7NO]'
_chemical_formula_sum            'C56.25 H45.25 N10.75 O1.75'
_chemical_formula_weight         899.78
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 '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 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   20.3991(5)
_cell_length_b                   15.4857(3)
_cell_length_c                   30.0422(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9490.2(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    81610
_cell_measurement_temperature    150
_cell_measurement_theta_max      58.46
_cell_measurement_theta_min      2.56
_shelx_estimated_absorpt_T_max   0.961
_shelx_estimated_absorpt_T_min   0.930
_exptl_absorpt_coefficient_mu    0.405
_exptl_absorpt_correction_T_max  0.9821
_exptl_absorpt_correction_T_min  0.1407
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens in: F. R. Ahmed (Editor), "Crystallographic Computing", Munksgaard,
Copenhagen (1970), 255 - 270. Afterwards scaling of reflection intensities was
performed within STOE LANA. J. Koziskova, F. Hahn, J. Richter, J. Kozisek, Acta
Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Finally a spherical absorption correction was done within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3776
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0982
1 1 -30 0.0953
1 0 0 0.0799
-30 -2 1 0.0749

_exptl_crystal_size_max          0.183
_exptl_crystal_size_mid          0.141
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_Laue_measured_fraction_full 0.955
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            59250
_diffrn_reflns_point_group_measured_fraction_full 0.955
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        53.597
_diffrn_reflns_theta_max         58.129
_diffrn_reflns_theta_min         2.559
_diffrn_ambient_temperature      150
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 300K'
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34143
_diffrn_source                   'Metaljet D2'
_diffrn_source_current           3.570
_diffrn_source_power             0.250
_diffrn_source_voltage           70
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5670
_reflns_number_total             9577
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 1.34.0.0 (STOE, 2019)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.154.0 (STOE, 2019)
;
_computing_data_reduction        
;
X-Area Integrate 1.77.0.0 (STOE, 2019)
X-Area LANA 1.77.1.0 (STOE, 2019)
X-Area X-Red32 1.65.0.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.88, Darmstadt 2019
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.279
_refine_diff_density_min         -0.214
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         9577
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0515
_refine_ls_restrained_S_all      0.964
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1005P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1520
_refine_ls_wR_factor_ref         0.1612
_refine_special_details          
;Olex2 solvent mask had to be used to treat the solvent region.
1.75 DMF molecules were found and added to all of the formulae and numbers.,SQUEEZE
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C28(H28), C5(H5), C8(H8), C35(H35), C42(H42), C31(H31), C43(H43), C25(H25),
 C11(H11), C18(H18), C33(H33), C38(H38), C2(H2), C14(H14), C50(H50), C1(H1),
 C51(H51), C32(H32), C39(H39), C34(H34), C46(H46), C16(H16), C21(H21), C22(H22),
  C15(H15), C17(H17), C48(H48), C47(H47), C40(H40), C23(H23), C49(H49),
 C41(H41), C24(H24)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N2 N 0.68537(7) 0.24257(10) 0.23846(4) 0.0489(4) Uani 1 1 d . . . . .
N5 N 0.26486(7) 0.52367(10) 0.22828(4) 0.0488(4) Uani 1 1 d . . . . .
N8 N 0.44566(7) 0.33951(11) 0.52208(4) 0.0549(4) Uani 1 1 d . . . . .
C30 C 0.34323(8) 0.57049(12) 0.17352(5) 0.0484(4) Uani 1 1 d . . . . .
C27 C 0.36187(8) 0.44969(13) 0.28244(5) 0.0509(4) Uani 1 1 d . . . . .
C29 C 0.32838(8) 0.52675(11) 0.21650(5) 0.0452(4) Uani 1 1 d . . . . .
C7 C 0.51990(8) 0.33677(13) 0.31176(5) 0.0500(4) Uani 1 1 d . . . . .
C4 C 0.69335(8) 0.27821(12) 0.27880(5) 0.0476(4) Uani 1 1 d . . . . .
C28 C 0.37739(8) 0.49122(13) 0.24253(5) 0.0492(4) Uani 1 1 d . . . . .
H28 H 0.421800 0.495077 0.233216 0.059 Uiso 1 1 calc R U . . .
C36 C 0.24945(8) 0.48454(12) 0.26682(5) 0.0504(4) Uani 1 1 d . . . . .
C44 C 0.62451(8) 0.23533(12) 0.22246(5) 0.0495(4) Uani 1 1 d . . . . .
C6 C 0.57755(8) 0.30206(12) 0.28741(5) 0.0484(4) Uani 1 1 d . . . . .
C12 C 0.42563(8) 0.41206(13) 0.50224(5) 0.0525(4) Uani 1 1 d . . . . .
C13 C 0.39679(9) 0.47794(13) 0.53232(5) 0.0546(5) Uani 1 1 d . . . . .
C5 C 0.64082(8) 0.30828(12) 0.30409(5) 0.0483(4) Uani 1 1 d . . . . .
H5 H 0.648285 0.332902 0.332611 0.058 Uiso 1 1 calc R U . . .
C8 C 0.51602(8) 0.33372(13) 0.35822(5) 0.0533(5) Uani 1 1 d . . . . .
H8 H 0.550519 0.308026 0.374827 0.064 Uiso 1 1 calc R U . . .
C26 C 0.41453(8) 0.40980(13) 0.30951(5) 0.0508(4) Uani 1 1 d . . . . .
N1 N 0.89367(9) 0.28925(13) 0.32459(7) 0.0790(5) Uani 1 1 d . . . . .
N7 N 0.34072(9) 0.59878(14) 0.59105(5) 0.0746(5) Uani 1 1 d . . . . .
C9 C 0.46176(8) 0.36822(13) 0.38038(5) 0.0538(5) Uani 1 1 d . . . . .
C35 C 0.29603(8) 0.44748(13) 0.29443(5) 0.0531(4) Uani 1 1 d . . . . .
H35 H 0.283036 0.420651 0.321464 0.064 Uiso 1 1 calc R U . . .
C19 C 0.47230(9) 0.27752(13) 0.49729(5) 0.0570(5) Uani 1 1 d . . . . .
N4 N 0.37044(10) 0.65633(13) 0.09300(6) 0.0793(5) Uani 1 1 d . . . . .
C42 C 0.46857(8) 0.37365(13) 0.28829(5) 0.0508(4) Uani 1 1 d . . . . .
H42 H 0.470347 0.374278 0.256697 0.061 Uiso 1 1 calc R U . . .
C3 C 0.76261(8) 0.28417(12) 0.29478(6) 0.0500(4) Uani 1 1 d . . . . .
C45 C 0.61857(9) 0.19459(13) 0.17769(5) 0.0534(4) Uani 1 1 d . . . . .
N3 N 0.60994(11) 0.11527(14) 0.09387(6) 0.0841(6) Uani 1 1 d . . . . .
C31 C 0.40544(9) 0.57180(14) 0.15533(6) 0.0620(5) Uani 1 1 d . . . . .
H31 H 0.440682 0.543858 0.170163 0.074 Uiso 1 1 calc R U . . .
C43 C 0.56985(8) 0.26419(13) 0.24567(5) 0.0516(5) Uani 1 1 d . . . . .
H43 H 0.527348 0.258118 0.233128 0.062 Uiso 1 1 calc R U . . .
C10 C 0.45730(8) 0.36021(13) 0.43004(5) 0.0533(5) Uani 1 1 d . . . . .
C25 C 0.41186(9) 0.40628(13) 0.35607(5) 0.0554(5) Uani 1 1 d . . . . .
H25 H 0.375276 0.430376 0.371188 0.066 Uiso 1 1 calc R U . . .
C37 C 0.17829(8) 0.48416(14) 0.27777(6) 0.0567(5) Uani 1 1 d . . . . .
C11 C 0.43032(8) 0.42430(13) 0.45618(5) 0.0538(5) Uani 1 1 d . . . . .
H11 H 0.415034 0.476315 0.443013 0.065 Uiso 1 1 calc R U . . .
C18 C 0.47931(9) 0.28608(14) 0.45095(5) 0.0584(5) Uani 1 1 d . . . . .
H18 H 0.499064 0.241193 0.434076 0.070 Uiso 1 1 calc R U . . .
C33 C 0.29482(10) 0.61346(14) 0.14969(6) 0.0616(5) Uani 1 1 d . . . . .
H33 H 0.250903 0.613865 0.160206 0.074 Uiso 1 1 calc R U . . .
C38 C 0.13309(9) 0.52156(14) 0.24892(7) 0.0626(5) Uani 1 1 d . . . . .
H38 H 0.147383 0.546480 0.221703 0.075 Uiso 1 1 calc R U . . .
C2 C 0.78050(9) 0.32913(14) 0.33274(7) 0.0630(5) Uani 1 1 d . . . . .
H2 H 0.748455 0.359375 0.349575 0.076 Uiso 1 1 calc R U . . .
N9 N 0.52691(12) 0.04590(15) 0.56655(7) 0.0945(7) Uani 1 1 d . . . . .
C14 C 0.38629(10) 0.56249(15) 0.51983(6) 0.0648(5) Uani 1 1 d . . . . .
H14 H 0.397785 0.581230 0.490746 0.078 Uiso 1 1 calc R U . . .
N6 N 0.04306(9) 0.48780(18) 0.29661(7) 0.0948(7) Uani 1 1 d . . . . .
C50 C 0.81242(9) 0.24168(14) 0.27209(7) 0.0615(5) Uani 1 1 d . . . . .
H50 H 0.803110 0.209790 0.245829 0.074 Uiso 1 1 calc R U . . .
C1 C 0.84497(11) 0.32957(16) 0.34581(8) 0.0761(6) Uani 1 1 d . . . . .
H1 H 0.855783 0.360980 0.371963 0.091 Uiso 1 1 calc R U . . .
C20 C 0.49219(11) 0.19753(15) 0.52060(6) 0.0642(5) Uani 1 1 d . . . . .
C51 C 0.87543(10) 0.24648(15) 0.28823(8) 0.0735(6) Uani 1 1 d . . . . .
H51 H 0.908591 0.216858 0.272117 0.088 Uiso 1 1 calc R U . . .
C32 C 0.41601(11) 0.61363(16) 0.11578(7) 0.0745(6) Uani 1 1 d . . . . .
H32 H 0.459053 0.612017 0.103741 0.089 Uiso 1 1 calc R U . . .
C39 C 0.06777(10) 0.52230(15) 0.25993(8) 0.0725(6) Uani 1 1 d . . . . .
H39 H 0.038269 0.549439 0.239858 0.087 Uiso 1 1 calc R U . . .
C34 C 0.31075(12) 0.65536(16) 0.11086(7) 0.0760(6) Uani 1 1 d . . . . .
H34 H 0.276904 0.685641 0.095757 0.091 Uiso 1 1 calc R U . . .
C46 C 0.56140(10) 0.19290(17) 0.15370(6) 0.0761(7) Uani 1 1 d . . . . .
H46 H 0.522943 0.218948 0.165430 0.091 Uiso 1 1 calc R U . . .
C16 C 0.37878(12) 0.45587(16) 0.57554(6) 0.0738(6) Uani 1 1 d . . . . .
H16 H 0.385353 0.398777 0.586210 0.089 Uiso 1 1 calc R U . . .
C21 C 0.46597(11) 0.17645(17) 0.56162(7) 0.0765(6) Uani 1 1 d . . . . .
H21 H 0.435178 0.213902 0.575403 0.092 Uiso 1 1 calc R U . . .
C22 C 0.48431(12) 0.10192(18) 0.58226(8) 0.0851(7) Uani 1 1 d . . . . .
H22 H 0.464779 0.089426 0.610236 0.102 Uiso 1 1 calc R U . . .
C15 C 0.35903(11) 0.61976(15) 0.54973(7) 0.0721(6) Uani 1 1 d . . . . .
H15 H 0.352884 0.677788 0.540352 0.087 Uiso 1 1 calc R U . . .
C17 C 0.35127(13) 0.51790(18) 0.60267(7) 0.0812(7) Uani 1 1 d . . . . .
H17 H 0.339018 0.501064 0.631914 0.097 Uiso 1 1 calc R U . . .
C48 C 0.67160(12) 0.15265(18) 0.15912(7) 0.0809(7) Uani 1 1 d . . . . .
H48 H 0.712090 0.149632 0.174666 0.097 Uiso 1 1 calc R U . . .
C47 C 0.55965(12) 0.15349(18) 0.11264(7) 0.0817(7) Uani 1 1 d . . . . .
H47 H 0.519318 0.154028 0.096830 0.098 Uiso 1 1 calc R U . . .
C40 C 0.15342(11) 0.4454(2) 0.31584(8) 0.0949(9) Uani 1 1 d . . . . .
H40 H 0.181744 0.417207 0.336316 0.114 Uiso 1 1 calc R U . . .
C23 C 0.53782(15) 0.14054(18) 0.50397(8) 0.1032(10) Uani 1 1 d . . . . .
H23 H 0.558488 0.151821 0.476240 0.124 Uiso 1 1 calc R U . . .
C49 C 0.66509(13) 0.1152(2) 0.11781(8) 0.1007(9) Uani 1 1 d . . . . .
H49 H 0.702429 0.087464 0.105460 0.121 Uiso 1 1 calc R U . . .
C41 C 0.08667(12) 0.4486(3) 0.32335(9) 0.1178(12) Uani 1 1 d . . . . .
H41 H 0.070381 0.420991 0.349345 0.141 Uiso 1 1 calc R U . . .
C24 C 0.55346(19) 0.0673(2) 0.52753(9) 0.1228(12) Uani 1 1 d . . . . .
H24 H 0.585289 0.029464 0.515203 0.147 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N2 C4 1.341(2) . ?
N2 C44 1.336(2) . ?
N5 C29 1.344(2) . ?
N5 C36 1.344(2) . ?
N8 C12 1.336(2) . ?
N8 C19 1.331(2) . ?
C30 C29 1.489(2) . ?
C30 C31 1.382(2) . ?
C30 C33 1.389(3) . ?
C27 C28 1.397(2) . ?
C27 C26 1.482(2) . ?
C27 C35 1.391(2) . ?
C29 C28 1.383(2) . ?
C7 C6 1.486(2) . ?
C7 C8 1.399(2) . ?
C7 C42 1.385(2) . ?
C4 C5 1.394(2) . ?
C4 C3 1.495(2) . ?
C28 H28 0.9500 . ?
C36 C35 1.386(2) . ?
C36 C37 1.488(2) . ?
C44 C45 1.491(2) . ?
C44 C43 1.389(2) . ?
C6 C5 1.388(2) . ?
C6 C43 1.393(2) . ?
C12 C13 1.484(3) . ?
C12 C11 1.400(2) . ?
C13 C14 1.379(3) . ?
C13 C16 1.392(2) . ?
C5 H5 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.398(2) . ?
C26 C42 1.391(2) . ?
C26 C25 1.401(2) . ?
N1 C1 1.335(3) . ?
N1 C51 1.330(3) . ?
N7 C15 1.337(3) . ?
N7 C17 1.318(3) . ?
C9 C10 1.500(2) . ?
C9 C25 1.385(2) . ?
C35 H35 0.9500 . ?
C19 C18 1.406(2) . ?
C19 C20 1.480(3) . ?
N4 C32 1.330(3) . ?
N4 C34 1.331(3) . ?
C42 H42 0.9500 . ?
C3 C2 1.385(3) . ?
C3 C50 1.389(3) . ?
C45 C46 1.371(3) . ?
C45 C48 1.379(3) . ?
N3 C47 1.312(3) . ?
N3 C49 1.335(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.370(3) . ?
C43 H43 0.9500 . ?
C10 C11 1.380(3) . ?
C10 C18 1.383(3) . ?
C25 H25 0.9500 . ?
C37 C38 1.392(3) . ?
C37 C40 1.388(3) . ?
C11 H11 0.9500 . ?
C18 H18 0.9500 . ?
C33 H33 0.9500 . ?
C33 C34 1.374(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.373(3) . ?
C2 H2 0.9500 . ?
C2 C1 1.372(3) . ?
N9 C22 1.315(3) . ?
N9 C24 1.333(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.379(3) . ?
N6 C39 1.324(3) . ?
N6 C41 1.344(4) . ?
C50 H50 0.9500 . ?
C50 C51 1.376(3) . ?
C1 H1 0.9500 . ?
C20 C21 1.383(3) . ?
C20 C23 1.376(3) . ?
C51 H51 0.9500 . ?
C32 H32 0.9500 . ?
C39 H39 0.9500 . ?
C34 H34 0.9500 . ?
C46 H46 0.9500 . ?
C46 C47 1.377(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.379(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.362(3) . ?
C22 H22 0.9500 . ?
C15 H15 0.9500 . ?
C17 H17 0.9500 . ?
C48 H48 0.9500 . ?
C48 C49 1.376(3) . ?
C47 H47 0.9500 . ?
C40 H40 0.9500 . ?
C40 C41 1.381(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.374(4) . ?
C49 H49 0.9500 . ?
C41 H41 0.9500 . ?
C24 H24 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C44 N2 C4 118.19(14) . . ?
C29 N5 C36 117.92(14) . . ?
C19 N8 C12 118.81(15) . . ?
C31 C30 C29 122.43(16) . . ?
C31 C30 C33 116.23(16) . . ?
C33 C30 C29 121.34(15) . . ?
C28 C27 C26 119.90(14) . . ?
C35 C27 C28 116.90(15) . . ?
C35 C27 C26 123.20(15) . . ?
N5 C29 C30 116.13(14) . . ?
N5 C29 C28 122.27(15) . . ?
C28 C29 C30 121.60(14) . . ?
C8 C7 C6 121.59(15) . . ?
C42 C7 C6 119.80(13) . . ?
C42 C7 C8 118.62(15) . . ?
N2 C4 C5 122.46(15) . . ?
N2 C4 C3 115.48(14) . . ?
C5 C4 C3 122.06(15) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.29(15) . . ?
C29 C28 H28 119.9 . . ?
N5 C36 C35 122.82(15) . . ?
N5 C36 C37 114.85(15) . . ?
C35 C36 C37 122.33(16) . . ?
N2 C44 C45 115.83(14) . . ?
N2 C44 C43 122.57(14) . . ?
C43 C44 C45 121.60(15) . . ?
C5 C6 C7 122.23(14) . . ?
C5 C6 C43 117.32(15) . . ?
C43 C6 C7 120.41(15) . . ?
N8 C12 C13 115.33(15) . . ?
N8 C12 C11 122.27(17) . . ?
C11 C12 C13 122.39(17) . . ?
C14 C13 C12 123.27(15) . . ?
C14 C13 C16 116.49(17) . . ?
C16 C13 C12 120.23(19) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 C4 119.67(14) . . ?
C6 C5 H5 120.2 . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.47(15) . . ?
C9 C8 H8 119.8 . . ?
C42 C26 C27 119.39(13) . . ?
C42 C26 C25 118.20(15) . . ?
C25 C26 C27 122.40(15) . . ?
C51 N1 C1 114.62(18) . . ?
C17 N7 C15 115.55(18) . . ?
C8 C9 C10 119.36(15) . . ?
C25 C9 C8 119.58(14) . . ?
C25 C9 C10 121.02(15) . . ?
C27 C35 H35 120.1 . . ?
C36 C35 C27 119.80(15) . . ?
C36 C35 H35 120.1 . . ?
N8 C19 C18 121.85(18) . . ?
N8 C19 C20 116.81(15) . . ?
C18 C19 C20 121.31(17) . . ?
C32 N4 C34 115.24(17) . . ?
C7 C42 C26 122.12(14) . . ?
C7 C42 H42 118.9 . . ?
C26 C42 H42 118.9 . . ?
C2 C3 C4 122.99(16) . . ?
C2 C3 C50 116.69(17) . . ?
C50 C3 C4 120.29(16) . . ?
C46 C45 C44 123.47(16) . . ?
C46 C45 C48 116.45(17) . . ?
C48 C45 C44 120.02(17) . . ?
C47 N3 C49 115.32(18) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 C30 119.62(19) . . ?
C32 C31 H31 120.2 . . ?
C44 C43 C6 119.79(15) . . ?
C44 C43 H43 120.1 . . ?
C6 C43 H43 120.1 . . ?
C11 C10 C9 122.05(16) . . ?
C11 C10 C18 117.90(15) . . ?
C18 C10 C9 120.03(16) . . ?
C26 C25 H25 119.5 . . ?
C9 C25 C26 120.98(15) . . ?
C9 C25 H25 119.5 . . ?
C38 C37 C36 120.45(17) . . ?
C40 C37 C36 122.70(18) . . ?
C40 C37 C38 116.82(17) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 C12 119.49(17) . . ?
C10 C11 H11 120.3 . . ?
C19 C18 H18 120.2 . . ?
C10 C18 C19 119.65(17) . . ?
C10 C18 H18 120.2 . . ?
C30 C33 H33 120.1 . . ?
C34 C33 C30 119.71(18) . . ?
C34 C33 H33 120.1 . . ?
C37 C38 H38 120.1 . . ?
C39 C38 C37 119.8(2) . . ?
C39 C38 H38 120.1 . . ?
C3 C2 H2 120.3 . . ?
C1 C2 C3 119.4(2) . . ?
C1 C2 H2 120.3 . . ?
C22 N9 C24 114.8(2) . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C15 119.73(18) . . ?
C15 C14 H14 120.1 . . ?
C39 N6 C41 115.34(19) . . ?
C3 C50 H50 120.5 . . ?
C51 C50 C3 119.01(19) . . ?
C51 C50 H50 120.5 . . ?
N1 C1 C2 125.0(2) . . ?
N1 C1 H1 117.5 . . ?
C2 C1 H1 117.5 . . ?
C21 C20 C19 120.89(19) . . ?
C23 C20 C19 123.41(17) . . ?
C23 C20 C21 115.7(2) . . ?
N1 C51 C50 125.3(2) . . ?
N1 C51 H51 117.4 . . ?
C50 C51 H51 117.4 . . ?
N4 C32 C31 124.83(19) . . ?
N4 C32 H32 117.6 . . ?
C31 C32 H32 117.6 . . ?
C38 C39 H39 117.7 . . ?
N6 C39 C38 124.5(2) . . ?
N6 C39 H39 117.7 . . ?
N4 C34 C33 124.3(2) . . ?
N4 C34 H34 117.8 . . ?
C33 C34 H34 117.8 . . ?
C45 C46 H46 119.9 . . ?
C45 C46 C47 120.1(2) . . ?
C47 C46 H46 119.9 . . ?
C13 C16 H16 120.4 . . ?
C17 C16 C13 119.2(2) . . ?
C17 C16 H16 120.4 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.0(2) . . ?
C22 C21 H21 120.0 . . ?
N9 C22 C21 125.2(2) . . ?
N9 C22 H22 117.4 . . ?
C21 C22 H22 117.4 . . ?
N7 C15 C14 124.1(2) . . ?
N7 C15 H15 117.9 . . ?
C14 C15 H15 117.9 . . ?
N7 C17 C16 124.89(19) . . ?
N7 C17 H17 117.6 . . ?
C16 C17 H17 117.6 . . ?
C45 C48 H48 120.4 . . ?
C49 C48 C45 119.2(2) . . ?
C49 C48 H48 120.4 . . ?
N3 C47 C46 124.4(2) . . ?
N3 C47 H47 117.8 . . ?
C46 C47 H47 117.8 . . ?
C37 C40 H40 120.7 . . ?
C41 C40 C37 118.7(2) . . ?
C41 C40 H40 120.7 . . ?
C20 C23 H23 120.0 . . ?
C24 C23 C20 119.9(2) . . ?
C24 C23 H23 120.0 . . ?
N3 C49 C48 124.5(2) . . ?
N3 C49 H49 117.7 . . ?
C48 C49 H49 117.7 . . ?
N6 C41 C40 124.8(2) . . ?
N6 C41 H41 117.6 . . ?
C40 C41 H41 117.6 . . ?
N9 C24 C23 124.3(3) . . ?
N9 C24 H24 117.8 . . ?
C23 C24 H24 117.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 C4 C5 C6 -0.3(3) . . . . ?
N2 C4 C3 C2 171.22(18) . . . . ?
N2 C4 C3 C50 -10.6(3) . . . . ?
N2 C44 C45 C46 -170.6(2) . . . . ?
N2 C44 C45 C48 12.2(3) . . . . ?
N2 C44 C43 C6 -0.3(3) . . . . ?
N5 C29 C28 C27 0.5(3) . . . . ?
N5 C36 C35 C27 -0.3(3) . . . . ?
N5 C36 C37 C38 0.7(3) . . . . ?
N5 C36 C37 C40 178.9(2) . . . . ?
N8 C12 C13 C14 165.90(18) . . . . ?
N8 C12 C13 C16 -14.1(3) . . . . ?
N8 C12 C11 C10 -0.9(3) . . . . ?
N8 C19 C18 C10 -0.9(3) . . . . ?
N8 C19 C20 C21 20.4(3) . . . . ?
N8 C19 C20 C23 -158.5(2) . . . . ?
C30 C29 C28 C27 -179.25(16) . . . . ?
C30 C31 C32 N4 1.7(4) . . . . ?
C30 C33 C34 N4 1.9(4) . . . . ?
C27 C26 C42 C7 178.86(18) . . . . ?
C27 C26 C25 C9 179.72(19) . . . . ?
C29 N5 C36 C35 -0.2(3) . . . . ?
C29 N5 C36 C37 179.63(15) . . . . ?
C29 C30 C31 C32 -179.6(2) . . . . ?
C29 C30 C33 C34 177.99(19) . . . . ?
C7 C6 C5 C4 -176.95(17) . . . . ?
C7 C6 C43 C44 177.27(17) . . . . ?
C7 C8 C9 C10 177.01(18) . . . . ?
C7 C8 C9 C25 -0.6(3) . . . . ?
C4 N2 C44 C45 -179.51(16) . . . . ?
C4 N2 C44 C43 0.9(3) . . . . ?
C4 C3 C2 C1 178.29(19) . . . . ?
C4 C3 C50 C51 -178.32(19) . . . . ?
C28 C27 C26 C42 -33.2(3) . . . . ?
C28 C27 C26 C25 147.40(19) . . . . ?
C28 C27 C35 C36 0.8(3) . . . . ?
C36 N5 C29 C30 179.85(15) . . . . ?
C36 N5 C29 C28 0.1(2) . . . . ?
C36 C37 C38 C39 -178.63(19) . . . . ?
C36 C37 C40 C41 179.7(3) . . . . ?
C44 N2 C4 C5 -0.6(3) . . . . ?
C44 N2 C4 C3 179.84(16) . . . . ?
C44 C45 C46 C47 -179.6(2) . . . . ?
C44 C45 C48 C49 179.8(2) . . . . ?
C6 C7 C8 C9 178.85(18) . . . . ?
C6 C7 C42 C26 -177.71(18) . . . . ?
C12 N8 C19 C18 -0.6(3) . . . . ?
C12 N8 C19 C20 -178.51(17) . . . . ?
C12 C13 C14 C15 179.79(19) . . . . ?
C12 C13 C16 C17 -179.1(2) . . . . ?
C13 C12 C11 C10 -179.59(17) . . . . ?
C13 C14 C15 N7 -0.8(3) . . . . ?
C13 C16 C17 N7 -0.6(4) . . . . ?
C5 C4 C3 C2 -8.4(3) . . . . ?
C5 C4 C3 C50 169.85(18) . . . . ?
C5 C6 C43 C44 -0.6(3) . . . . ?
C8 C7 C6 C5 -35.8(3) . . . . ?
C8 C7 C6 C43 146.47(19) . . . . ?
C8 C7 C42 C26 1.9(3) . . . . ?
C8 C9 C10 C11 144.52(19) . . . . ?
C8 C9 C10 C18 -36.9(3) . . . . ?
C8 C9 C25 C26 0.8(3) . . . . ?
C26 C27 C28 C29 178.38(17) . . . . ?
C26 C27 C35 C36 -178.48(18) . . . . ?
C9 C10 C11 C12 178.03(16) . . . . ?
C9 C10 C18 C19 -177.19(17) . . . . ?
C35 C27 C28 C29 -0.9(3) . . . . ?
C35 C27 C26 C42 146.12(19) . . . . ?
C35 C27 C26 C25 -33.3(3) . . . . ?
C35 C36 C37 C38 -179.50(19) . . . . ?
C35 C36 C37 C40 -1.3(3) . . . . ?
C19 N8 C12 C13 -179.75(16) . . . . ?
C19 N8 C12 C11 1.5(3) . . . . ?
C19 C20 C21 C22 179.2(2) . . . . ?
C19 C20 C23 C24 -179.7(3) . . . . ?
C42 C7 C6 C5 143.87(19) . . . . ?
C42 C7 C6 C43 -33.9(3) . . . . ?
C42 C7 C8 C9 -0.8(3) . . . . ?
C42 C26 C25 C9 0.3(3) . . . . ?
C3 C4 C5 C6 179.24(17) . . . . ?
C3 C2 C1 N1 0.0(4) . . . . ?
C3 C50 C51 N1 0.0(4) . . . . ?
C45 C44 C43 C6 -179.87(18) . . . . ?
C45 C46 C47 N3 0.6(4) . . . . ?
C45 C48 C49 N3 -1.0(5) . . . . ?
C31 C30 C29 N5 -174.15(17) . . . . ?
C31 C30 C29 C28 5.6(3) . . . . ?
C31 C30 C33 C34 -1.2(3) . . . . ?
C43 C44 C45 C46 9.0(3) . . . . ?
C43 C44 C45 C48 -168.2(2) . . . . ?
C43 C6 C5 C4 0.9(3) . . . . ?
C10 C9 C25 C26 -176.72(19) . . . . ?
C25 C26 C42 C7 -1.7(3) . . . . ?
C25 C9 C10 C11 -37.9(3) . . . . ?
C25 C9 C10 C18 140.6(2) . . . . ?
C37 C36 C35 C27 179.92(18) . . . . ?
C37 C38 C39 N6 -1.4(4) . . . . ?
C37 C40 C41 N6 -0.9(5) . . . . ?
C11 C12 C13 C14 -15.4(3) . . . . ?
C11 C12 C13 C16 164.64(19) . . . . ?
C11 C10 C18 C19 1.4(3) . . . . ?
C18 C19 C20 C21 -157.5(2) . . . . ?
C18 C19 C20 C23 23.6(3) . . . . ?
C18 C10 C11 C12 -0.6(3) . . . . ?
C33 C30 C29 N5 6.7(3) . . . . ?
C33 C30 C29 C28 -173.55(18) . . . . ?
C33 C30 C31 C32 -0.4(3) . . . . ?
C38 C37 C40 C41 -2.0(4) . . . . ?
C2 C3 C50 C51 0.0(3) . . . . ?
C14 C13 C16 C17 0.9(3) . . . . ?
C50 C3 C2 C1 0.0(3) . . . . ?
C1 N1 C51 C50 0.0(4) . . . . ?
C20 C19 C18 C10 176.94(18) . . . . ?
C20 C21 C22 N9 0.7(4) . . . . ?
C20 C23 C24 N9 0.3(6) . . . . ?
C51 N1 C1 C2 0.0(4) . . . . ?
C32 N4 C34 C33 -0.6(4) . . . . ?
C39 N6 C41 C40 2.6(5) . . . . ?
C34 N4 C32 C31 -1.2(4) . . . . ?
C46 C45 C48 C49 2.4(4) . . . . ?
C16 C13 C14 C15 -0.2(3) . . . . ?
C21 C20 C23 C24 1.4(4) . . . . ?
C22 N9 C24 C23 -1.5(5) . . . . ?
C15 N7 C17 C16 -0.4(4) . . . . ?
C17 N7 C15 C14 1.1(3) . . . . ?
C48 C45 C46 C47 -2.3(4) . . . . ?
C47 N3 C49 C48 -0.8(5) . . . . ?
C40 C37 C38 C39 3.0(3) . . . . ?
C23 C20 C21 C22 -1.9(4) . . . . ?
C49 N3 C47 C46 1.0(4) . . . . ?
C41 N6 C39 C38 -1.4(4) . . . . ?
C24 N9 C22 C21 0.9(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.046 0.059 0.339 14.7 0.0 ?
2 0.046 -0.059 0.661 14.7 0.0 ?
3 -0.250 -0.479 0.052 597.5 141.7 '3.5 C3H7NO'
4 -0.250 -0.265 0.552 597.5 141.6 '3.5 C3H7NO'
5 -0.046 0.441 0.839 14.7 0.0 ?
6 0.046 0.559 0.161 14.7 0.0 ?
7 0.250 -0.607 0.448 597.5 141.6 '3.5 C3H7NO'
8 0.250 0.420 0.948 597.5 141.6 '3.5 C3H7NO'
9 0.454 0.059 0.161 14.7 0.0 ?
10 0.454 0.441 0.661 14.7 0.0 ?
11 0.546 -0.059 0.839 14.7 0.0 ?
12 0.546 0.559 0.339 14.7 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2020-10-01
_olex2_date_sample_submission    2020-09-30
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a mylar loop in perfluoroether oil'
_olex2_submission_original_sample_id MAG156_150K
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_total
_database_code_depnum_ccdc_archive 'CCDC 2096133'
loop_
_audit_author_name
_audit_author_address
'Alessandro Prescimone'
;University of Basel
Switzerland
;
_audit_update_record             
;
2021-07-13 deposited with the CCDC.	2021-12-06 downloaded from the CCDC.
;
_audit_creation_date             2021-05-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
giacomo.manfroni@unibas.ch
alessandro.prescimone@unibas.ch



# start Validation Reply Form
_vrf_PLAT084_total               
;
PROBLEM: High wR2 Value (i.e. > 0.25) ................... 0.54 Report
RESPONSE: All the crystals were very weakly diffracting at high angles even
on a Metaljet source. This data set is a merge of 3 data collections carried
out with synchrotron radiation.

The overall data quality is quite good. (Rint, completeness and I/s).

The refinement is however very challenging as there is a lot of disorder both
in the solvent region and on the polymer itself.

Some of the solvent had also to be removed using the solvent mask procedure
(see the concerning section). All of the numbers and formulae have been
corrected to take that into account.

Many CF3 groups on the polymer and toluene solvent molecules are disordered 
and had to be refined isotropically and with geometrical restraints.
See suitable section for the complete list of restraints.

Several data collections and refinements had already been tried on this
compound but this is by far the best one.
;

_vrf_PLAT082_total               
;
PROBLEM: High R1 Value .................................. 0.19 Report
RESPONSE: All the crystals were very weakly diffracting at high angles even
on a Metaljet source. This data set is a merge of 3 data collections carried
out with synchrotron radiation.

The overall data quality is quite good. (Rint, completeness and I/s).

The refinement is however very challenging as there is a lot of disorder both
in the solvent region and on the polymer itself.

Some of the solvent had also to be removed using the solvent mask procedure
(see the concerning section). All of the numbers and formulae have been
corrected to take that into account.

Many CF3 groups on the polymer and toluene solvent molecules are disordered 
and had to be refined isotropically and with geometrical restraints.
See suitable section for the complete list of restraints.

Several data collections and refinements had already been tried on this
compound but this is by far the best one.
;

_vrf_PLAT201_total               
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) ....... 9 Report
RESPONSE: All the crystals were very weakly diffracting at high angles even
on a Metaljet source. This data set is a merge of 3 data collections carried
out with synchrotron radiation.

The overall data quality is quite good. (Rint, completeness and I/s).

The refinement is however very challenging as there is a lot of disorder both
in the solvent region and on the polymer itself.

Some of the solvent had also to be removed using the solvent mask procedure
(see the concerning section). All of the numbers and formulae have been
corrected to take that into account.

Many CF3 groups on the polymer and toluene solvent molecules are disordered 
and had to be refined isotropically and with geometrical restraints.
See suitable section for the complete list of restraints.

Several data collections and refinements had already been tried on this
compound but this is by far the best one.
;

_vrf_PLAT341_total               
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.01201 Ang.
RESPONSE: All the crystals were very weakly diffracting at high angles even
on a Metaljet source. This data set is a merge of 3 data collections carried
out with synchrotron radiation.

The overall data quality is quite good. (Rint, completeness and I/s).

The refinement is however very challenging as there is a lot of disorder both
in the solvent region and on the polymer itself.

Some of the solvent had also to be removed using the solvent mask procedure
(see the concerning section). All of the numbers and formulae have been
corrected to take that into account.

Many CF3 groups on the polymer and toluene solvent molecules are disordered 
and had to be refined isotropically and with geometrical restraints.
See suitable section for the complete list of restraints.

Several data collections and refinements had already been tried on this
compound but this is by far the best one.
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C102 H57.3 Cu3 F36 N9 O12, 2.2(C7 H8), 0.4(C H Cl3), 0.6[C7H8]'
_chemical_formula_sum            'C122 H80.10 Cl1.20 Cu3 F36 N9 O12'
_chemical_formula_weight         2781.21
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0023 0.0017 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1358 0.1637 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.2570 1.3016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0141 0.0106 '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 0.0043 0.0034 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0082 0.0062 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_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                   19.889(4)
_cell_length_b                   21.178(4)
_cell_length_c                   34.375(7)
_cell_angle_alpha                90
_cell_angle_beta                 104.32(3)
_cell_angle_gamma                90
_cell_volume                     14029(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    29003
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.0
_shelx_estimated_absorpt_T_max   0.954
_shelx_estimated_absorpt_T_min   0.900
_exptl_absorpt_coefficient_mu    0.595
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_correction_T_min  0.911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5610
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0862
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            531703
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        25.626
_diffrn_reflns_theta_max         27.713
_diffrn_reflns_theta_min         1.097
_diffrn_ambient_temperature      100
_diffrn_detector                 'PILATUS 2M-F'
_diffrn_detector_area_resol_mean 33.80
_diffrn_detector_type            'Dectris PILATUS 2M-F'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device       'multi-axis PRIGo goniometer'
_diffrn_measurement_device_type  SLS
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_monochromator  
;
Bartels Monochromator with dual channel cut crystals (DCCM)
in (+-+) geometry
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.72083
_diffrn_source                   synchrotron
_diffrn_source_type              
'2.9T superbend magnet, X06DA-PXIII beamline, SLS, (CH)'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                20415
_reflns_number_total             29721
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'XDS (Wolfgang Kabsch, 2020)'
_computing_data_collection       'DA+ GUI (SLS, Switzerland, 2017)'
_computing_data_reduction        'XDS (Wolfgang Kabsch, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.154
_refine_diff_density_min         -1.865
_refine_diff_density_rms         0.198
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.177
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1623
_refine_ls_number_reflns         29721
_refine_ls_number_restraints     274
_refine_ls_R_factor_all          0.2092
_refine_ls_R_factor_gt           0.1912
_refine_ls_restrained_S_all      1.197
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.4200P)²+2.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4998
_refine_ls_wR_factor_ref         0.5408
_refine_special_details          
;All the crystals were very weakly diffracting at high angles even on a
Metaljet source. This data set is a merge of 3 data collections carried out
with synchrotron radiation.

The overall data quality is quite good. (Rint, completeness and I/s).

The refinement is however very challenging as there is a lot of disorder both
in the solvent region and on the polymer itself.

Some of the solvent had also to be removed using the solvent mask procedure
(see the concerning section). All of the numbers and formulae have been
corrected to take that into account.

Many CF3 groups on the polymer and toluene solvent molecules are disordered 
and had to be refined isotropically and with geometrical restraints.
See suitable section for the complete list of restraints.

Several data collections and refinements had already been tried on this
compound but this is by far the best one.,SQUEEZE
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F32-F40 \\sim F32-F42 \\sim F40-F42
 with sigma of 0.04
 C87-F32 \\sim C87-F40 \\sim C87-F42 \\sim C87-C86
 with sigma of 0.02
 Cl1-C145 \\sim Cl2-C145 \\sim Cl3-C145
 with sigma of 0.02
 C122-F30 \\sim C122-F26 \\sim C122-F28 \\sim C122-C121
 with sigma of 0.02
 F30-F26 \\sim F30-F28 \\sim F30-C121 \\sim F26-F28 \\sim F26-C121 \\sim
F28-C121
 with sigma of 0.04
 C97-C96 \\sim C97-F52 \\sim C97-F54 \\sim C97-F7
 with sigma of 0.02
 C96-F52 \\sim C96-F54 \\sim C96-F7 \\sim F52-F54 \\sim F52-F7 \\sim F54-F7
 with sigma of 0.04
 C99-F29 \\sim C99-F15 \\sim C99-F33 \\sim F29-F15 \\sim F29-F33 \\sim F15-F33
 with sigma of 0.04
 C103-F27 \\sim C103-F31 \\sim C103-F17 \\sim F27-F31 \\sim F27-F17 \\sim
F31-F17
 with sigma of 0.04
 C100-C99 \\sim C100-F29 \\sim C100-F15 \\sim C100-F33
 with sigma of 0.02
 C107-C103 \\sim C107-F27 \\sim C107-F31 \\sim C107-F17
 with sigma of 0.02
 C111-C110 \\sim C111-F35 \\sim C111-F9 \\sim C111-F37
 with sigma of 0.02
 C110-F35 \\sim C110-F9 \\sim C110-F37 \\sim F35-F9 \\sim F35-F37 \\sim F9-F37
 with sigma of 0.04
 C87-F40 \\sim C87-F42 \\sim C87-C86 \\sim C87-F32
 with sigma of 0.02
 F19-F39 \\sim F19-F5
 with sigma of 0.04
 C87-F19 \\sim C87-F39 \\sim C87-F5 \\sim C87-C86
 with sigma of 0.02
 F40-F42 \\sim F40-F32 \\sim F42-F32
 with sigma of 0.04
 C113-C112 \\sim C113-F2 \\sim C113-F41
 with sigma of 0.02
 C113-F46 \\sim C113-C112 \\sim C113-F2 \\sim C113-F41
 with sigma of 0.02
 C112-F2 \\sim C112-F41 \\sim F2-F41
 with sigma of 0.04
 F44-F21 \\sim F44-F43
 with sigma of 0.04
 C101-F48 \\sim C101-F50 \\sim C101-F11
 with sigma of 0.02
 C106-F44 \\sim C106-C105 \\sim C106-F21 \\sim C106-F43
 with sigma of 0.02
 F48-F50 \\sim F48-F11 \\sim F50-F11
 with sigma of 0.04
 C102-C94 \\sim C102-F45 \\sim C102-F23 \\sim C102-F47
 with sigma of 0.02
 C94-F23 \\sim C94-F47 \\sim F45-F23 \\sim F23-F47
 with sigma of 0.04
 Cl6-C153 \\sim Cl5-C153 \\sim Cl4-C153
 with sigma of 0.02
 C135-C137 \\sim C138-C139 \\sim C157-C158 \\sim C124-C125
 with sigma of 0.02
 F3-F49 \\sim F3-F25
 with sigma of 0.04
 C120-C121 \\sim C120-C119
 with sigma of 0.02
 C98-C94 \\sim C108-C94 \\sim C96-C108 \\sim C98-C99
 with sigma of 0.02
 C102-C94 \\sim C101-C94
 with sigma of 0.02
 O6-C105 \\sim O6-C112 \\sim O5-C103 \\sim O5-C96 \\sim O8-C94 \\sim O7-C99
 with sigma of 0.02
 C117-C116 \\sim C114-C118 \\sim C123-C119 \\sim C122-C121
 with sigma of 0.02
 O12-C121 \\sim O11-C119 \\sim O10-C116 \\sim O9-C114
 with sigma of 0.02
 C115-C116 \\sim C114-C115 \\sim C120-C121 \\sim C120-C119
 with sigma of 0.02
 C116-F51 \\sim C116-F13 \\sim C116-F53 \\sim F51-F13 \\sim F51-F53 \\sim
F13-F53
 with sigma of 0.04
 C117-C116 \\sim C117-F51 \\sim C117-F13 \\sim C117-F53
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C145) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uiso(C143) = Uiso(C142) = Uiso(C141) = Uiso(C140) = Uiso(C139) = Uiso(C144) =
Uiso(C138)
Uanis(C45) = Uanis(C44) = Uanis(C43) = Uanis(C41) = Uanis(C40) = Uanis(C39)
Uiso(F28) = Uiso(F30) = Uiso(F49) = Uiso(F25) = Uiso(F26) = Uiso(F3)
4. Others
 Fixed Sof: F26(0.5) F28(0.5) F30(0.5) C25(0.7) H25(0.7) C16(0.5) H16(0.5)
 F32(0.5) C17(0.5) H17(0.5) C26(0.7) H26(0.7) C50(0.7) H50(0.7) C81(0.5)
 H81(0.5) C40(0.7) H40(0.7) C51(0.7) H51(0.7) C82(0.5) H82(0.5) C39(0.7)
 H39(0.7) C41(0.7) H41(0.7) C108(0.5) H108(0.5) C77(0.5) H77(0.5) C78(0.5)
 H78(0.5) F40(0.5) F42(0.5) C110(0.5) C79(0.5) H79(0.5) C80(0.5) H80(0.5)
 C135(0.4) C134(0.4) HH(0.4) C133(0.4) HI(0.4) C132(0.4) HJ(0.4) C131(0.4)
 HK(0.4) C136(0.4) HL(0.4) C154(0.25) HM(0.25) C159(0.25) HN(0.25) C157(0.25)
 C155(0.25) HO(0.25) C156(0.25) HP(0.25) C95(0.25) HQ(0.25) C158(0.25) HR(0.25)
 HS(0.25) HT(0.25) Cl1(0.2) Cl2(0.2) Cl3(0.2) C145(0.2) HU(0.2) C150(0.3)
 HV(0.3) C149(0.3) C148(0.3) HW(0.3) C147(0.3) HX(0.3) C146(0.3) HY(0.3)
 C151(0.3) HZ(0.3) C143(0.25) H4(0.25) C142(0.25) H5(0.25) C141(0.25) H7(0.25)
 C140(0.25) H9(0.25) C139(0.25) C144(0.25) H10(0.25) C138(0.25) H15(0.25)
 H18(0.25) H19(0.25) F44(0.5) C98(0.5) H98(0.5) C99(0.5) F46(0.5) C103(0.5)
 C104(0.5) H104(0.5) Cl6(0.2) C100(0.5) C46(0.3) H46(0.3) C47(0.3) H47A(0.3)
 H47B(0.3) C48(0.3) H48(0.3) C49(0.3) H49(0.3) C96(0.5) C112(0.5) F48(0.5)
 F50(0.5) C101(0.5) F52(0.5) F54(0.5) C97(0.5) F27(0.5) C107(0.5) F7(0.5)
 F29(0.5) F15(0.5) F31(0.5) F2(0.5) F33(0.5) C109(0.5) H109(0.5) C113(0.5)
 F17(0.5) C105(0.5) F35(0.5) F9(0.5) F37(0.5) C111(0.5) F19(0.5) F39(0.5)
 F5(0.5) F41(0.5) F21(0.5) F43(0.5) C106(0.5) F11(0.5) F45(0.5) F23(0.5)
 F47(0.5) C102(0.5) C44(0.3) H44(0.3) C43(0.3) H43(0.3) C45(0.3) H45(0.3)
 Cl5(0.2) Cl4(0.2) C153(0.2) H20(0.2) C152(0.3) H21(0.3) H22(0.3) H23(0.3)
 C137(0.4) H24(0.4) H27(0.4) H28(0.4) F3(0.5) F49(0.5) F25(0.5)
 Fixed Uiso: F34(0.21) F36(0.21) C118(0.21) F38(0.21)
5.a Riding coordinates:
 C108(H108), C124(HE,HF,HG), C158(HR,HS,HT), C138(H15,H18,H19), C98(H98),
 C104(H104), C153(H20), C152(H21,H22,H23), C137(H24,H27,H28)
5.b Ternary CH refined with riding coordinates:
 C145(HU)
5.c Secondary CH2 refined with riding coordinates:
 C47(H47A,H47B)
5.d Aromatic/amide H refined with riding coordinates:
 C35(H35), C42(H42), C70(H70), C83(H83), C14(H14), C6(H6), C65(H65), C8(H8),
 C63(H63), C73(H73), C11(H11), C29(H29), C60(H60), C67(H67), C64(H64), C90(H90),
  C66(H66), C36(H36), C13(H13), C12(H12), C57(H57), C56(H56), C75(H75),
 C72(H72), C74(H74), C1(H1), C71(H71), C85(H85), C128(H), C34(H34), C127(HA),
 C129(HB), C3(H3), C120(H120), C25(H25), C16(H16), C32(H32), C126(HC), C130(HD),
  C17(H17), C2(H2), C33(H33), C26(H26), C50(H50), C81(H81), C40(H40), C51(H51),
 C82(H82), C39(H39), C41(H41), C77(H77), C78(H78), C79(H79), C80(H80), C134(HH),
  C133(HI), C132(HJ), C131(HK), C136(HL), C154(HM), C159(HN), C155(HO),
 C156(HP), C95(HQ), C150(HV), C148(HW), C147(HX), C146(HY), C151(HZ), C143(H4),
 C142(H5), C141(H7), C140(H9), C144(H10), C46(H46), C48(H48), C49(H49),
 C109(H109), C44(H44), C43(H43), C45(H45), C115(H115)
5.e Fitted hexagon refined as free rotating group:
 C135(C134,C133,C132,C131,C136), C154(C159,C157,C155,C156,C95), C150(C149,C148,
 C147,C146,C151), C143(C142,C141,C140,C139,C144)
5.f Idealised Me refined as rotating group:
 C76(H76A,H76B,H76C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.77313(4) 0.01104(4) 0.23420(2) 0.0826(3) Uani 1 1 d . . . . .
Cu2 Cu 0.01992(4) 0.25503(4) 0.49719(2) 0.0862(3) Uani 1 1 d . . . . .
Cu3 Cu 0.70714(5) 0.71600(6) 0.79766(3) 0.1080(4) Uani 1 1 d . . . . .
F1 F 1.0024(2) -0.1223(2) 0.24144(15) 0.1107(13) Uani 1 1 d . . . . .
F4 F 0.6572(3) 0.1529(2) 0.10366(11) 0.1169(15) Uani 1 1 d . . . . .
O1 O 0.8620(2) -0.0553(2) 0.26691(13) 0.0852(10) Uani 1 1 d . . . . .
O8 O 0.1127(3) 0.3226(2) 0.51013(12) 0.0910(11) Uani 1 1 d D . . . .
O4 O 0.6953(3) 0.0749(2) 0.19504(12) 0.0914(12) Uani 1 1 d . . . . .
F6 F 0.6529(4) 0.1857(2) 0.16156(13) 0.1302(18) Uani 1 1 d . . . . .
O3 O 0.7843(3) -0.0290(2) 0.18362(13) 0.0937(12) Uani 1 1 d . . . . .
O2 O 0.8499(3) 0.0694(2) 0.23061(16) 0.1034(14) Uani 1 1 d . . . . .
F8 F 0.8695(3) -0.0328(3) 0.13062(18) 0.1394(19) Uani 1 1 d . . . . .
F10 F 0.9975(3) -0.1153(3) 0.30194(15) 0.1333(19) Uani 1 1 d . . . . .
N5 N 0.2422(3) 0.1642(3) 0.66277(14) 0.0865(12) Uani 1 1 d . . . . .
O7 O -0.0160(3) 0.3098(2) 0.44909(14) 0.1016(13) Uani 1 1 d D . . . .
F12 F 0.5799(3) 0.1165(3) 0.13303(15) 0.1345(19) Uani 1 1 d . . . . .
O11 O 0.6633(3) 0.6478(3) 0.74846(18) 0.1096(15) Uani 1 1 d D . . . .
F14 F 0.9198(3) -0.1653(2) 0.2623(2) 0.139(2) Uani 1 1 d . . . . .
N6 N 0.2977(3) 0.0534(3) 0.76128(13) 0.0822(12) Uani 1 1 d . . . . .
F16 F 0.7920(4) -0.1043(3) 0.12279(18) 0.145(2) Uani 1 1 d . . . . .
N4 N 0.0531(3) 0.2067(3) 0.54948(16) 0.0882(13) Uani 1 1 d . . . . .
O6 O -0.0795(3) 0.2019(3) 0.48116(16) 0.1105(15) Uani 1 1 d D . . . .
N9 N 0.9328(3) 0.8002(3) 0.53610(16) 0.0921(14) Uani 1 1 d . . . . .
O12 O 0.6812(4) 0.6500(4) 0.8337(2) 0.1272(19) Uani 1 1 d D . . . .
C52 C 0.5970(3) 0.4269(3) 0.50826(17) 0.0856(15) Uani 1 1 d . . . . .
N3 N 0.3838(3) 0.2415(3) 0.20456(17) 0.0974(15) Uani 1 1 d . . . . .
N1 N 0.7660(3) 0.0519(3) 0.28591(15) 0.0897(13) Uani 1 1 d . . . . .
O5 O -0.0250(3) 0.3134(2) 0.52811(16) 0.1101(15) Uani 1 1 d D . . . .
N2 N 0.6003(3) 0.1667(3) 0.28576(15) 0.0911(14) Uani 1 1 d . . . . .
F18 F 0.7751(4) -0.0284(4) 0.08284(15) 0.171(3) Uani 1 1 d . . . . .
N8 N 0.8022(4) 0.7958(3) 0.6340(2) 0.1042(18) Uani 1 1 d . . . . .
N7 N 0.7332(4) 0.7783(4) 0.7572(3) 0.125(3) Uani 1 1 d . . . . .
C35 C 0.8899(4) 0.7726(3) 0.55521(19) 0.0892(16) Uani 1 1 d . . . . .
H35 H 0.881905 0.728514 0.551878 0.107 Uiso 1 1 calc R U . . .
C68 C 0.3089(3) 0.1703(3) 0.68209(19) 0.0871(15) Uani 1 1 d . . . . .
C42 C 0.7420(4) 0.7546(4) 0.7230(3) 0.101(2) Uani 1 1 d . . . . .
H42 H 0.736557 0.710419 0.718338 0.121 Uiso 1 1 calc R U . . .
C24 C 0.6287(3) 0.5124(3) 0.55810(18) 0.0823(13) Uani 1 1 d . . . . .
C23 C 0.5895(3) 0.4546(3) 0.54325(18) 0.0821(14) Uani 1 1 d . . . . .
C18 C 0.5690(3) 0.3394(3) 0.45745(18) 0.0858(15) Uani 1 1 d . . . . .
C19 C 0.5607(3) 0.3706(3) 0.49455(17) 0.0801(13) Uani 1 1 d . . . . .
C70 C 0.2861(3) 0.0875(3) 0.72766(17) 0.0831(13) Uani 1 1 d . . . . .
H70 H 0.246262 0.077691 0.706816 0.100 Uiso 1 1 calc R U . . .
C22 C 0.5466(4) 0.4282(3) 0.5654(2) 0.0911(16) Uani 1 1 d . . . . .
C5 C 0.6466(4) 0.1622(3) 0.32078(18) 0.0901(16) Uani 1 1 d . . . . .
C30 C 0.8089(4) 0.7717(3) 0.5995(2) 0.0953(18) Uani 1 1 d . . . . .
C20 C 0.5189(3) 0.3426(3) 0.51660(18) 0.0829(13) Uani 1 1 d . . . . .
F20 F 0.6165(5) 0.4967(4) 0.7170(3) 0.187(3) Uani 1 1 d . . . . .
C61 C 0.2198(4) 0.1951(3) 0.62778(19) 0.0896(15) Uani 1 1 d . . . . .
C59 C 0.3330(4) 0.2384(4) 0.6326(2) 0.0957(17) Uani 1 1 d . . . . .
C7 C 0.5869(4) 0.2393(3) 0.3517(2) 0.0916(17) Uani 1 1 d . . . . .
C21 C 0.5125(4) 0.3710(3) 0.5523(2) 0.0898(16) Uani 1 1 d . . . . .
C27 C 0.6976(3) 0.6257(3) 0.5875(2) 0.0870(15) Uani 1 1 d . . . . .
F22 F 0.6034(5) 0.5756(4) 0.6863(2) 0.172(3) Uani 1 1 d . . . . .
C83 C 0.7137(4) 0.0899(3) 0.28725(17) 0.0854(14) Uani 1 1 d . . . . .
H83 H 0.680625 0.098768 0.262742 0.102 Uiso 1 1 calc R U . . .
O10 O 0.7556(4) 0.7714(4) 0.8517(3) 0.145(3) Uani 1 1 d D . . . .
O9 O 0.7988(4) 0.6747(5) 0.8049(3) 0.158(3) Uani 1 1 d D . . . .
C62 C 0.1468(3) 0.1877(3) 0.60789(17) 0.0859(14) Uani 1 1 d . . . . .
C14 C 0.4022(5) 0.2269(4) 0.1713(2) 0.105(2) Uani 1 1 d . . . . .
H14 H 0.370409 0.234153 0.146083 0.126 Uiso 1 1 calc R U . . .
C6 C 0.6415(4) 0.1977(4) 0.35426(19) 0.0935(16) Uani 1 1 d . . . . .
H6 H 0.675622 0.193198 0.378892 0.112 Uiso 1 1 calc R U . . .
C92 C 0.6459(5) 0.1335(4) 0.13859(19) 0.102(2) Uani 1 1 d . . . . .
C10 C 0.4973(4) 0.2121(3) 0.24384(18) 0.0927(17) Uani 1 1 d . . . . .
C88 C 0.9581(4) -0.1139(4) 0.2652(2) 0.0968(18) Uani 1 1 d . . . . .
F24 F 0.7070(4) 0.5355(5) 0.7092(3) 0.185(3) Uani 1 1 d . . . . .
C9 C 0.5473(4) 0.2090(3) 0.28305(18) 0.0858(15) Uani 1 1 d . . . . .
C37 C 0.7637(5) 0.7638(4) 0.6543(3) 0.114(3) Uani 1 1 d . . . . .
C55 C 0.4686(4) 0.3410(4) 0.5761(2) 0.0990(19) Uani 1 1 d . . . . .
C31 C 0.8570(5) 0.8051(3) 0.5793(2) 0.105(2) Uani 1 1 d . . . . .
C65 C 0.0076(4) 0.1859(4) 0.57022(19) 0.0940(17) Uani 1 1 d . . . . .
H65 H -0.040610 0.185502 0.557462 0.113 Uiso 1 1 calc R U . . .
C8 C 0.5402(4) 0.2452(4) 0.31555(19) 0.0929(17) Uani 1 1 d . . . . .
H8 H 0.502626 0.273983 0.312554 0.112 Uiso 1 1 calc R U . . .
C69 C 0.3284(3) 0.1362(3) 0.72131(18) 0.0878(15) Uani 1 1 d . . . . .
C63 C 0.0992(4) 0.1676(3) 0.62850(18) 0.0899(16) Uani 1 1 d . . . . .
H63 H 0.114229 0.155295 0.655848 0.108 Uiso 1 1 calc R U . . .
F26 F 0.6088(7) 0.5716(8) 0.8767(5) 0.158(2) Uiso 0.5 1 d D . P A 1
C73 C 0.3538(4) 0.0671(4) 0.7902(2) 0.0958(17) Uani 1 1 d . . . . .
H73 H 0.362212 0.043164 0.814299 0.115 Uiso 1 1 calc R U . . .
C28 C 0.7351(4) 0.6829(3) 0.6036(2) 0.0928(17) Uani 1 1 d . . . . .
C15 C 0.5816(4) 0.2748(4) 0.38715(18) 0.0928(17) Uani 1 1 d . . . . .
C58 C 0.3819(4) 0.2756(4) 0.6151(2) 0.0965(18) Uani 1 1 d . . . . .
C11 C 0.4308(4) 0.2345(4) 0.23999(19) 0.0924(17) Uani 1 1 d . . . . .
H11 H 0.417311 0.245646 0.263743 0.111 Uiso 1 1 calc R U . . .
C29 C 0.7759(4) 0.7169(3) 0.5835(2) 0.0932(17) Uani 1 1 d . . . . .
H29 H 0.781096 0.702135 0.558285 0.112 Uiso 1 1 calc R U . . .
C93 C 0.8027(5) -0.0416(5) 0.1208(2) 0.109(2) Uani 1 1 d . . . . .
C60 C 0.2648(4) 0.2309(3) 0.6119(2) 0.0929(17) Uani 1 1 d . . . . .
H60 H 0.248418 0.250500 0.586469 0.111 Uiso 1 1 calc R U . . .
C67 C 0.3550(4) 0.2063(3) 0.6679(2) 0.0906(15) Uani 1 1 d . . . . .
H67 H 0.402117 0.208952 0.682612 0.109 Uiso 1 1 calc R U . . .
C64 C 0.0294(4) 0.1656(4) 0.6090(2) 0.0935(17) Uani 1 1 d . . . . .
H64 H -0.003348 0.150092 0.622662 0.112 Uiso 1 1 calc R U . . .
C4 C 0.7039(5) 0.1176(3) 0.32186(19) 0.0993(19) Uani 1 1 d . . . . .
C90 C 0.7276(4) 0.0453(4) 0.13560(19) 0.0925(17) Uani 1 1 d . . . . .
H90 H 0.720994 0.056701 0.108179 0.111 Uiso 1 1 calc R U . . .
C91 C 0.6946(4) 0.0823(3) 0.15892(18) 0.0915(17) Uani 1 1 d . . . . .
C84 C 0.9164(3) -0.0538(3) 0.2557(2) 0.0875(14) Uani 1 1 d . . . . .
C66 C 0.1188(3) 0.2059(3) 0.56710(17) 0.0830(14) Uani 1 1 d . . . . .
H66 H 0.150430 0.218304 0.551838 0.100 Uiso 1 1 calc R U . . .
C36 C 0.7303(4) 0.7087(4) 0.6410(2) 0.104(2) Uani 1 1 d . . . . .
H36 H 0.703964 0.687639 0.656661 0.124 Uiso 1 1 calc R U . . .
C76 C 0.4828(4) 0.2809(4) 0.5037(2) 0.103(2) Uani 1 1 d . . . . .
H76A H 0.460969 0.282277 0.474819 0.154 Uiso 1 1 calc R U . . .
H76B H 0.447135 0.273886 0.518452 0.154 Uiso 1 1 calc R U . . .
H76C H 0.516646 0.246441 0.509348 0.154 Uiso 1 1 calc R U . . .
C13 C 0.4680(4) 0.2006(5) 0.1722(2) 0.111(2) Uani 1 1 d . . . . .
H13 H 0.478667 0.187137 0.148107 0.133 Uiso 1 1 calc R U . . .
C12 C 0.5165(4) 0.1948(4) 0.2085(2) 0.105(2) Uani 1 1 d . . . . .
H12 H 0.561825 0.179392 0.209556 0.126 Uiso 1 1 calc R U . . .
C57 C 0.4505(4) 0.2596(4) 0.6210(2) 0.1010(19) Uani 1 1 d . . . . .
H57 H 0.468544 0.224912 0.637920 0.121 Uiso 1 1 calc R U . . .
C86 C 0.9113(4) 0.0529(4) 0.2284(2) 0.1021(19) Uani 1 1 d D . . . .
C56 C 0.4935(4) 0.2929(4) 0.6027(2) 0.0998(19) Uani 1 1 d . . . . .
H56 H 0.541442 0.282550 0.608564 0.120 Uiso 1 1 calc R U . . .
F28 F 0.6771(8) 0.4933(6) 0.8605(5) 0.158(2) Uiso 0.5 1 d D . P A 1
C119 C 0.6557(4) 0.5910(4) 0.7532(3) 0.112(2) Uani 1 1 d D . . . .
C89 C 0.7689(4) -0.0062(4) 0.1490(2) 0.0927(17) Uani 1 1 d . . . . .
C75 C 0.3992(4) 0.3591(4) 0.5711(3) 0.111(2) Uani 1 1 d . . . . .
H75 H 0.381369 0.394565 0.554960 0.133 Uiso 1 1 calc R U . . .
C72 C 0.4002(4) 0.1137(5) 0.7874(2) 0.106(2) Uani 1 1 d . . . . .
H72 H 0.439746 0.121687 0.808821 0.128 Uiso 1 1 calc R U . . .
C74 C 0.3572(5) 0.3253(4) 0.5897(3) 0.110(2) Uani 1 1 d . . . . .
H74 H 0.309585 0.336560 0.584849 0.132 Uiso 1 1 calc R U . . .
C1 C 0.8162(5) 0.0416(4) 0.3200(2) 0.114(3) Uani 1 1 d . . . . .
H1 H 0.855401 0.016444 0.319271 0.137 Uiso 1 1 calc R U . . .
C53 C 0.6465(5) 0.4520(5) 0.4858(3) 0.119(3) Uani 1 1 d . . . . .
H53A H 0.624035 0.485675 0.467627 0.179 Uiso 1 1 calc R U . . .
H53B H 0.660360 0.417861 0.470144 0.179 Uiso 1 1 calc R U . . .
H53C H 0.687641 0.468862 0.504808 0.179 Uiso 1 1 calc R U . . .
C121 C 0.6694(5) 0.5933(5) 0.8268(3) 0.123(3) Uani 1 1 d D . . . .
C71 C 0.3872(4) 0.1496(4) 0.7515(2) 0.0982(18) Uani 1 1 d . . . . .
H71 H 0.418145 0.182166 0.748191 0.118 Uiso 1 1 calc R U . . .
C85 C 0.9433(4) -0.0044(3) 0.2382(2) 0.0953(17) Uani 1 1 d . . . . .
H85 H 0.987266 -0.010405 0.232624 0.114 Uiso 1 1 calc R U . . .
C128 C 0.2400(6) 0.2406(4) 0.7614(3) 0.116(2) Uani 1 1 d . . . . .
H H 0.203895 0.230828 0.738453 0.139 Uiso 1 1 calc R U . . .
C38 C 0.7593(7) 0.7931(5) 0.6933(3) 0.144(4) Uani 1 1 d . . . . .
C54 C 0.5361(6) 0.4567(4) 0.6038(3) 0.118(3) Uani 1 1 d . . . . .
H54A H 0.562384 0.432279 0.626757 0.178 Uiso 1 1 calc R U . . .
H54B H 0.486713 0.455759 0.603343 0.178 Uiso 1 1 calc R U . . .
H54C H 0.552580 0.500475 0.606069 0.178 Uiso 1 1 calc R U . . .
C34 C 0.9473(6) 0.8620(4) 0.5422(3) 0.131(4) Uani 1 1 d . . . . .
H34 H 0.977312 0.882281 0.528474 0.157 Uiso 1 1 calc R U . . .
C127 C 0.2901(5) 0.2852(4) 0.7590(3) 0.110(2) Uani 1 1 d . . . . .
HA H 0.288316 0.305790 0.734191 0.132 Uiso 1 1 calc R U . . .
C123 C 0.6450(6) 0.5526(6) 0.7166(4) 0.132(3) Uani 1 1 d D . . . .
C129 C 0.2431(5) 0.2113(4) 0.7969(3) 0.114(2) Uani 1 1 d . . . . .
HB H 0.209233 0.180608 0.798996 0.137 Uiso 1 1 calc R U . . .
C3 C 0.7564(8) 0.1050(6) 0.3573(2) 0.154(5) Uani 1 1 d . . . . .
H3 H 0.753385 0.123052 0.382072 0.184 Uiso 1 1 calc R U . . .
C120 C 0.6584(5) 0.5620(4) 0.7895(3) 0.118(3) Uani 1 1 d D . . . .
H120 H 0.652519 0.517489 0.789363 0.142 Uiso 1 1 calc R U . . .
F30 F 0.7259(7) 0.5761(7) 0.8969(4) 0.158(2) Uiso 0.5 1 d D . P A 1
C25 C 0.6214(5) 0.5672(5) 0.5358(3) 0.086(2) Uani 0.7 1 d . . P B 1
H25 H 0.591470 0.567023 0.509569 0.104 Uiso 0.7 1 calc R U P B 1
C16 C 0.5579(11) 0.3311(7) 0.3859(4) 0.090(4) Uani 0.5 1 d . . P C 1
H16 H 0.542723 0.351706 0.360681 0.108 Uiso 0.5 1 calc R U P C 1
C32 C 0.8724(8) 0.8669(4) 0.5862(4) 0.153(5) Uani 1 1 d . . . . .
H32 H 0.851218 0.890568 0.603407 0.183 Uiso 1 1 calc R U . . .
F32 F 0.9367(6) 0.1613(4) 0.2201(3) 0.109(3) Uiso 0.5 1 d D . P D 1
F34 F 0.8645(6) 0.5606(6) 0.8166(4) 0.210 Uiso 1 1 d . U . . .
F36 F 0.9373(6) 0.6307(6) 0.8239(3) 0.210 Uiso 1 1 d . U . . .
C126 C 0.3408(5) 0.2992(4) 0.7913(3) 0.116(2) Uani 1 1 d . . . . .
HC H 0.374247 0.329876 0.788598 0.139 Uiso 1 1 calc R U . . .
C130 C 0.2983(6) 0.2270(5) 0.8316(3) 0.131(3) Uani 1 1 d . . . . .
HD H 0.300640 0.206713 0.856503 0.157 Uiso 1 1 calc R U . . .
C17 C 0.5539(10) 0.3636(8) 0.4215(5) 0.089(4) Uani 0.5 1 d . . P C 1
H17 H 0.538913 0.406299 0.418790 0.106 Uiso 0.5 1 calc R U P C 1
C2 C 0.8100(7) 0.0679(5) 0.3560(3) 0.139(4) Uani 1 1 d . . . . .
H2 H 0.844441 0.059439 0.380009 0.167 Uiso 1 1 calc R U . . .
C33 C 0.9192(7) 0.8953(4) 0.5679(4) 0.149(4) Uani 1 1 d . . . . .
H33 H 0.931657 0.938298 0.573377 0.179 Uiso 1 1 calc R U . . .
C26 C 0.6557(5) 0.6217(5) 0.5499(3) 0.095(2) Uani 0.7 1 d . . P B 1
H26 H 0.649853 0.657705 0.532989 0.114 Uiso 0.7 1 calc R U P B 1
C50 C 0.7063(6) 0.5694(5) 0.6115(3) 0.102(3) Uani 0.7 1 d . . P B 1
H50 H 0.734998 0.570651 0.638011 0.122 Uiso 0.7 1 calc R U P B 1
C94 C 0.1053(6) 0.3831(5) 0.5080(3) 0.150(4) Uiso 1 1 d D . . . .
C122 C 0.6683(6) 0.5602(5) 0.8633(4) 0.153(4) Uani 1 1 d D . . . .
C81 C 0.5968(6) 0.2749(5) 0.4600(3) 0.074(2) Uani 0.5 1 d . . P C 1
H81 H 0.610640 0.255161 0.485489 0.089 Uiso 0.5 1 calc R U P C 1
C125 C 0.3473(5) 0.2712(5) 0.8287(3) 0.122(3) Uani 1 1 d D . . . .
C40 C 0.7468(8) 0.8833(7) 0.7316(4) 0.121(3) Uani 0.7 1 d . . P E 1
H40 H 0.750157 0.927479 0.736474 0.146 Uiso 0.7 1 calc R U P E 1
C51 C 0.6730(5) 0.5122(4) 0.5965(3) 0.087(2) Uani 0.7 1 d . . P B 1
H51 H 0.680567 0.474701 0.612208 0.104 Uiso 0.7 1 calc R U P B 1
C82 C 0.6035(7) 0.2423(6) 0.4266(3) 0.083(3) Uani 0.5 1 d . . P C 1
H82 H 0.621357 0.200537 0.428715 0.100 Uiso 0.5 1 calc R U P C 1
C39 C 0.7559(9) 0.8599(7) 0.6963(4) 0.121(3) Uani 0.7 1 d . . P E 1
H39 H 0.759684 0.886780 0.674807 0.146 Uiso 0.7 1 calc R U P E 1
C41 C 0.7325(8) 0.8430(7) 0.7605(4) 0.121(3) Uani 0.7 1 d . . P E 1
H41 H 0.721896 0.861008 0.783601 0.146 Uiso 0.7 1 calc R U P E 1
C108 C 0.0520(6) 0.4073(7) 0.5286(4) 0.092(3) Uiso 0.5 1 d D . P F 1
H108 H 0.056605 0.449278 0.536828 0.110 Uiso 0.5 1 d R U P F 1
C118 C 0.8898(11) 0.6105(10) 0.8420(7) 0.210 Uiso 1 1 d D U . . .
F38 F 0.9236(6) 0.5917(6) 0.8767(4) 0.210 Uiso 1 1 d . U . . .
C77 C 0.6294(8) 0.3188(9) 0.4518(5) 0.102(4) Uani 0.5 1 d . . P C 2
H77 H 0.669663 0.324236 0.473143 0.122 Uiso 0.5 1 calc R U P C 2
C124 C 0.4079(8) 0.2836(9) 0.8638(4) 0.184(6) Uani 1 1 d D . . . .
HE H 0.449716 0.270788 0.856838 0.276 Uiso 1 1 d R U . . .
HF H 0.410346 0.327768 0.870188 0.276 Uiso 1 1 d R U . . .
HG H 0.402546 0.259818 0.886628 0.276 Uiso 1 1 d R U . . .
C78 C 0.6370(9) 0.2907(8) 0.4176(5) 0.101(4) Uani 0.5 1 d . . P C 2
H78 H 0.682478 0.281936 0.414884 0.122 Uiso 0.5 1 calc R U P C 2
F40 F 1.0019(6) 0.0912(6) 0.2007(4) 0.132(3) Uiso 0.5 1 d D . P D 1
F42 F 0.9129(8) 0.1042(7) 0.1702(4) 0.156(4) Uiso 0.5 1 d D . P D 1
C87 C 0.9454(5) 0.1004(4) 0.2117(3) 0.144(4) Uani 1 1 d D . . . .
C110 C -0.0753(8) 0.3283(7) 0.4397(5) 0.102(4) Uiso 0.5 1 d D . P G 1
C79 C 0.5195(10) 0.3473(10) 0.4218(5) 0.102(5) Uani 0.5 1 d . . P C 2
H79 H 0.482544 0.376229 0.420784 0.122 Uiso 0.5 1 calc R U P C 2
C80 C 0.5223(9) 0.3148(9) 0.3883(5) 0.094(4) Uani 0.5 1 d . . P C 2
H80 H 0.484890 0.318141 0.365055 0.113 Uiso 0.5 1 calc R U P C 2
C135 C 0.5807(9) 0.1504(8) 0.8418(5) 0.114(5) Uiso 0.4 1 d DG . P . .
C134 C 0.5504(10) 0.2098(8) 0.8355(5) 0.141(8) Uiso 0.4 1 d G . P . .
HH H 0.530711 0.228271 0.855366 0.169 Uiso 0.4 1 calc R U P . .
C133 C 0.5488(10) 0.2424(7) 0.8002(6) 0.145(9) Uiso 0.4 1 d G . P . .
HI H 0.528035 0.282992 0.795865 0.174 Uiso 0.4 1 calc R U P . .
C132 C 0.5775(10) 0.2154(9) 0.7711(5) 0.126(7) Uiso 0.4 1 d G . P . .
HJ H 0.576443 0.237620 0.746969 0.152 Uiso 0.4 1 calc R U P . .
C131 C 0.6079(10) 0.1559(9) 0.7774(5) 0.136(8) Uiso 0.4 1 d G . P . .
HK H 0.627528 0.137526 0.757576 0.164 Uiso 0.4 1 calc R U P . .
C136 C 0.6095(10) 0.1234(7) 0.8128(6) 0.172(12) Uiso 0.4 1 d G . P . .
HL H 0.630206 0.082803 0.817077 0.207 Uiso 0.4 1 calc R U P . .
C154 C 0.2405(7) 0.0982(10) 0.5447(6) 0.093(6) Uiso 0.25 1 d G . P . .
HM H 0.192966 0.092281 0.531552 0.112 Uiso 0.25 1 calc R U P . .
C159 C 0.2697(8) 0.0655(9) 0.5799(6) 0.101(7) Uiso 0.25 1 d G . P . .
HN H 0.242133 0.037248 0.590784 0.121 Uiso 0.25 1 calc R U P . .
C157 C 0.3393(9) 0.0742(9) 0.5991(5) 0.094(6) Uiso 0.25 1 d DG . P . .
C155 C 0.3796(7) 0.1156(9) 0.5831(5) 0.093(6) Uiso 0.25 1 d G . P . .
HO H 0.427156 0.121593 0.596234 0.112 Uiso 0.25 1 calc R U P . .
C156 C 0.3504(9) 0.1483(9) 0.5479(6) 0.105(8) Uiso 0.25 1 d G . P . .
HP H 0.377991 0.176625 0.537002 0.126 Uiso 0.25 1 calc R U P . .
C95 C 0.2809(9) 0.1396(10) 0.5287(5) 0.108(8) Uiso 0.25 1 d G . P . .
HQ H 0.260896 0.161970 0.504661 0.129 Uiso 0.25 1 calc R U P . .
C158 C 0.3658(18) 0.0322(15) 0.6348(9) 0.109(8) Uiso 0.25 1 d D . P . .
HR H 0.339786 0.041319 0.654262 0.164 Uiso 0.25 1 d R U P . .
HS H 0.359686 -0.011451 0.627122 0.164 Uiso 0.25 1 d R U P . .
HT H 0.414086 0.040359 0.646342 0.164 Uiso 0.25 1 d R U P . .
Cl1 Cl 0.5501(10) 0.0935(7) 0.5187(4) 0.149(5) Uani 0.2 1 d D . P H 2
Cl2 Cl 0.5790(8) 0.1559(5) 0.4514(4) 0.127(4) Uani 0.2 1 d D . P H 2
Cl3 Cl 0.5867(9) 0.0217(8) 0.4589(6) 0.153(5) Uani 0.2 1 d D . P H 2
C145 C 0.5442(18) 0.0887(7) 0.4676(7) 0.097(8) Uani 0.2 1 d D U P H 2
HU H 0.494203 0.085324 0.452998 0.116 Uiso 0.2 1 calc R U P H 2
C150 C 0.8882(9) 0.4650(11) 0.7201(5) 0.112(7) Uiso 0.3 1 d G . P I 1
HV H 0.872133 0.464498 0.743884 0.134 Uiso 0.3 1 calc R U P I 1
C149 C 0.9582(8) 0.4744(10) 0.7223(4) 0.102(6) Uiso 0.3 1 d G . P I 1
C148 C 0.9817(7) 0.4752(10) 0.6874(5) 0.107(7) Uiso 0.3 1 d G . P I 1
HW H 1.029600 0.481620 0.688971 0.129 Uiso 0.3 1 calc R U P I 1
C147 C 0.9352(9) 0.4665(10) 0.6503(4) 0.111(7) Uiso 0.3 1 d G . P I 1
HX H 0.951310 0.467064 0.626515 0.133 Uiso 0.3 1 calc R U P I 1
C146 C 0.8652(8) 0.4571(10) 0.6481(5) 0.108(7) Uiso 0.3 1 d G . P I 1
HY H 0.833432 0.451225 0.622743 0.130 Uiso 0.3 1 calc R U P I 1
C151 C 0.8417(7) 0.4564(11) 0.6830(6) 0.141(11) Uiso 0.3 1 d G . P I 1
HZ H 0.793843 0.449942 0.681427 0.170 Uiso 0.3 1 calc R U P I 1
C143 C 0.3630(12) 0.1544(9) 0.4404(6) 0.112(3) Uiso 0.25 1 d G . P . .
H4 H 0.357800 0.183299 0.460631 0.135 Uiso 0.25 1 calc R U P . .
C142 C 0.3444(12) 0.0915(10) 0.4425(6) 0.112(3) Uiso 0.25 1 d G . P . .
H5 H 0.326533 0.077339 0.464226 0.135 Uiso 0.25 1 calc R U P . .
C141 C 0.3519(12) 0.0493(8) 0.4130(7) 0.112(3) Uiso 0.25 1 d G . P . .
H7 H 0.339254 0.006264 0.414417 0.135 Uiso 0.25 1 calc R U P . .
C140 C 0.3781(12) 0.0700(10) 0.3812(6) 0.112(3) Uiso 0.25 1 d G . P . .
H9 H 0.383241 0.041149 0.361012 0.135 Uiso 0.25 1 calc R U P . .
C139 C 0.3967(12) 0.1329(11) 0.3791(6) 0.112(3) Uiso 0.25 1 d DG . P . .
C144 C 0.3891(12) 0.1752(8) 0.4087(7) 0.112(3) Uiso 0.25 1 d G . P . .
H10 H 0.401788 0.218184 0.407225 0.135 Uiso 0.25 1 calc R U P . .
C138 C 0.4254(17) 0.1453(18) 0.3435(8) 0.112(3) Uiso 0.25 1 d D . P . .
H15 H 0.465896 0.119809 0.345233 0.169 Uiso 0.25 1 d R U P . .
H18 H 0.391086 0.135129 0.319313 0.169 Uiso 0.25 1 d R U P . .
H19 H 0.437586 0.189119 0.343083 0.169 Uiso 0.25 1 d R U P . .
F44 F -0.1867(7) 0.1293(7) 0.5083(4) 0.149(4) Uiso 0.5 1 d D . P J 2
C98 C 0.0513(7) 0.4044(8) 0.4681(4) 0.103(4) Uiso 0.5 1 d D . P F 2
H98 H 0.061044 0.442841 0.457644 0.124 Uiso 0.5 1 d R U P F 2
C99 C -0.0142(7) 0.3723(5) 0.4452(4) 0.102(4) Uiso 0.5 1 d D . P F 2
F46 F -0.2286(6) 0.1783(6) 0.4505(4) 0.128(3) Uiso 0.5 1 d D . P G 1
C103 C -0.0944(7) 0.3225(8) 0.5231(6) 0.121(5) Uiso 0.5 1 d D . P J 2
C104 C -0.1482(13) 0.2765(11) 0.5027(7) 0.136(6) Uiso 0.5 1 d . . P J 2
H104 H -0.193777 0.289840 0.499473 0.163 Uiso 0.5 1 d R U P J 2
Cl6 Cl 1.0442(11) 0.5049(10) 0.7814(7) 0.170(6) Uiso 0.2 1 d D . P K 2
C100 C -0.0656(7) 0.4005(6) 0.4169(4) 0.101(4) Uiso 0.5 1 d D . P F 2
C46 C 0.7384(11) 0.5753(11) 0.5794(8) 0.098(7) Uani 0.3 1 d . . P B 2
H46 H 0.787518 0.578010 0.584589 0.118 Uiso 0.3 1 calc R U P B 2
C47 C 0.7010(10) 0.5193(9) 0.5626(6) 0.080(4) Uani 0.3 1 d . . P B 2
H47A H 0.709451 0.513467 0.535614 0.096 Uiso 0.3 1 calc R U P B 2
H47B H 0.723621 0.483323 0.579171 0.096 Uiso 0.3 1 calc R U P B 2
C48 C 0.6292(12) 0.6233(11) 0.5771(7) 0.092(5) Uani 0.3 1 d . . P B 2
H48 H 0.603305 0.661187 0.576283 0.111 Uiso 0.3 1 calc R U P B 2
C49 C 0.5938(12) 0.5654(11) 0.5671(8) 0.094(6) Uani 0.3 1 d . . P B 2
H49 H 0.545857 0.562585 0.566507 0.113 Uiso 0.3 1 calc R U P B 2
C96 C -0.0072(6) 0.3718(5) 0.5374(4) 0.098(3) Uiso 0.5 1 d D . P F 1
C112 C -0.1333(7) 0.2419(8) 0.4715(6) 0.110(4) Uiso 0.5 1 d D . P G 1
F48 F 0.2307(6) 0.3973(5) 0.5312(3) 0.105(3) Uiso 0.5 1 d D . P F 2
F50 F 0.1610(5) 0.4780(4) 0.5204(3) 0.106(2) Uiso 0.5 1 d D . P F 2
C101 C 0.1682(6) 0.4164(5) 0.5102(3) 0.079(3) Uiso 0.5 1 d D . P F 2
F52 F -0.0675(5) 0.3753(5) 0.5862(3) 0.114(3) Uiso 0.5 1 d D . P F 1
F54 F -0.0444(6) 0.4640(6) 0.5608(4) 0.140(3) Uiso 0.5 1 d D . P F 1
C97 C -0.0574(6) 0.4018(6) 0.5522(4) 0.107(4) Uiso 0.5 1 d D . P F 1
F27 F -0.1866(9) 0.3883(9) 0.5253(6) 0.193(6) Uiso 0.5 1 d D . P J 2
C107 C -0.1203(8) 0.3714(8) 0.5407(5) 0.137(6) Uiso 0.5 1 d D . P J 2
F7 F -0.1214(6) 0.4037(6) 0.5252(3) 0.126(3) Uiso 0.5 1 d D . P F 1
F29 F -0.0827(6) 0.3711(6) 0.3804(3) 0.120(3) Uiso 0.5 1 d D . P F 2
F15 F -0.1268(9) 0.4029(9) 0.4289(6) 0.185(6) Uiso 0.5 1 d D . P F 2
F31 F -0.1100(7) 0.3592(7) 0.5802(4) 0.149(4) Uiso 0.5 1 d D . P J 2
F2 F -0.2390(8) 0.2679(8) 0.4809(5) 0.175(5) Uiso 0.5 1 d D . P G 1
F33 F -0.0541(7) 0.4635(7) 0.4111(5) 0.157(4) Uiso 0.5 1 d D . P F 2
C109 C -0.1330(10) 0.3014(9) 0.4481(6) 0.114(4) Uiso 0.5 1 d . . P G 1
H109 H -0.176171 0.322278 0.438182 0.137 Uiso 0.5 1 calc R U P G 1
C113 C -0.1947(7) 0.2200(6) 0.4782(4) 0.110(4) Uiso 0.5 1 d D . P G 1
F17 F -0.0846(8) 0.4259(7) 0.5388(5) 0.159(5) Uiso 0.5 1 d D . P J 2
C105 C -0.1400(8) 0.2149(11) 0.4868(7) 0.128(6) Uiso 0.5 1 d D . P J 2
F35 F -0.0559(7) 0.4358(6) 0.4416(4) 0.146(4) Uiso 0.5 1 d D . P G 1
F9 F -0.0560(7) 0.3851(6) 0.3842(4) 0.129(4) Uiso 0.5 1 d D . P G 1
F37 F -0.1566(9) 0.3983(9) 0.4045(6) 0.200(7) Uiso 0.5 1 d D . P G 1
C111 C -0.0866(8) 0.3849(7) 0.4172(4) 0.119(5) Uiso 0.5 1 d D . P G 1
F19 F 0.9555(10) 0.0892(8) 0.1757(4) 0.165(5) Uiso 0.5 1 d D . P D 2
F39 F 1.0177(6) 0.1030(6) 0.2277(4) 0.137(3) Uiso 0.5 1 d D . P D 2
F5 F 0.9162(6) 0.1578(5) 0.2049(4) 0.118(3) Uiso 0.5 1 d D . P D 2
F41 F -0.1834(6) 0.1900(6) 0.5146(4) 0.141(4) Uiso 0.5 1 d D . P G 1
F21 F -0.1883(9) 0.1223(9) 0.4488(5) 0.184(6) Uiso 0.5 1 d D . P J 2
F43 F -0.2550(11) 0.1953(11) 0.4749(7) 0.221(8) Uiso 0.5 1 d D . P J 2
C106 C -0.1914(10) 0.1693(8) 0.4756(6) 0.145(7) Uiso 0.5 1 d D . P J 2
F11 F 0.1670(6) 0.4182(6) 0.4709(3) 0.128(3) Uiso 0.5 1 d D . P F 2
F45 F 0.1782(7) 0.4534(8) 0.4809(4) 0.153(4) Uiso 0.5 1 d D . P F 1
F23 F 0.2097(6) 0.4039(5) 0.5352(3) 0.106(3) Uiso 0.5 1 d D . P F 1
F47 F 0.1346(6) 0.4770(5) 0.5306(4) 0.128(3) Uiso 0.5 1 d D . P F 1
C102 C 0.1519(6) 0.4282(6) 0.5105(4) 0.092(4) Uiso 0.5 1 d D . P F 1
C44 C 0.7999(19) 0.8596(16) 0.7538(10) 0.121(3) Uani 0.3 1 d . . P E 2
H44 H 0.815835 0.900357 0.763412 0.146 Uiso 0.3 1 calc R U P E 2
C43 C 0.801(2) 0.8457(16) 0.7137(10) 0.121(3) Uani 0.3 1 d . . P E 2
H43 H 0.828190 0.870277 0.700292 0.146 Uiso 0.3 1 calc R U P E 2
C45 C 0.778(2) 0.8204(16) 0.7806(10) 0.121(3) Uani 0.3 1 d . . P E 2
H45 H 0.791649 0.822233 0.809053 0.146 Uiso 0.3 1 calc R U P E 2
Cl5 Cl 1.0167(10) 0.4641(9) 0.7036(6) 0.156(5) Uiso 0.2 1 d D . P K 2
Cl4 Cl 0.9203(9) 0.4454(8) 0.7501(5) 0.148(4) Uiso 0.2 1 d D . P K 2
C153 C 0.9955(19) 0.466(3) 0.7455(9) 0.15(2) Uiso 0.2 1 d D . P K 2
H20 H 1.017233 0.425155 0.754576 0.175 Uiso 0.2 1 d R U P K 2
C152 C 0.997(2) 0.481(2) 0.7632(16) 0.148(12) Uiso 0.3 1 d . . P I 1
H21 H 0.980203 0.518088 0.774160 0.222 Uiso 0.3 1 d R U P I 1
H22 H 0.991813 0.444988 0.778900 0.222 Uiso 0.3 1 d R U P I 1
H23 H 1.045193 0.486989 0.763840 0.222 Uiso 0.3 1 d R U P I 1
C137 C 0.590(3) 0.102(2) 0.8744(15) 0.25(3) Uiso 0.4 1 d D . P . .
H24 H 0.614026 0.121222 0.899299 0.381 Uiso 0.4 1 d R U P . .
H27 H 0.544616 0.089122 0.876149 0.381 Uiso 0.4 1 d R U P . .
H28 H 0.615566 0.066032 0.869119 0.381 Uiso 0.4 1 d R U P . .
F3 F 0.6293(8) 0.5878(9) 0.8840(5) 0.158(2) Uiso 0.5 1 d D . P A 2
F49 F 0.7266(8) 0.5492(8) 0.8857(5) 0.158(2) Uiso 0.5 1 d D . P A 2
F25 F 0.6394(9) 0.5002(8) 0.8530(5) 0.158(2) Uiso 0.5 1 d D . P A 2
C117 C 0.7994(8) 0.7705(7) 0.9179(4) 0.192(6) Uiso 1 1 d D . . . .
C116 C 0.7971(6) 0.7426(7) 0.8800(4) 0.165(6) Uani 1 1 d D . . . .
C114 C 0.8397(6) 0.6619(7) 0.8379(4) 0.161(5) Uani 1 1 d D . . . .
C115 C 0.8375(7) 0.6904(9) 0.8743(4) 0.188(7) Uani 1 1 d D . . . .
H115 H 0.866650 0.672580 0.897816 0.226 Uiso 1 1 calc R U . . .
F51 F 0.7389(7) 0.7576(7) 0.9302(4) 0.253(5) Uiso 1 1 d D . . . .
F13 F 0.8090(6) 0.8364(6) 0.9172(4) 0.233(4) Uiso 1 1 d D . . . .
F53 F 0.8539(7) 0.7476(6) 0.9488(4) 0.240(5) 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
Cu1 O1 2.320(4) . ?
Cu1 O4 2.238(4) . ?
Cu1 O3 1.996(4) . ?
Cu1 O2 1.993(6) . ?
Cu1 N6 1.995(6) 3_656 ?
Cu1 N1 2.013(5) . ?
Cu2 O8 2.290(5) . ?
Cu2 O7 2.001(5) . ?
Cu2 N4 2.032(5) . ?
Cu2 O6 2.222(6) . ?
Cu2 N9 2.023(6) 3_666 ?
Cu2 O5 1.981(5) . ?
Cu3 O11 2.231(5) . ?
Cu3 O12 2.017(8) . ?
Cu3 N3 2.005(7) 3_666 ?
Cu3 N7 2.075(9) . ?
Cu3 O10 2.206(7) . ?
Cu3 O9 1.983(9) . ?
F1 C88 1.354(8) . ?
F4 C92 1.340(7) . ?
O1 C84 1.235(8) . ?
O8 C94 1.290(10) . ?
O4 C91 1.248(7) . ?
F6 C92 1.346(10) . ?
O3 C89 1.250(8) . ?
O2 C86 1.291(9) . ?
F8 C93 1.301(11) . ?
F10 C88 1.311(9) . ?
N5 C68 1.336(9) . ?
N5 C61 1.345(8) . ?
O7 C110 1.209(16) . ?
O7 C99 1.331(12) . ?
F12 C92 1.328(11) . ?
O11 C119 1.228(9) . ?
F14 C88 1.317(9) . ?
N6 C70 1.333(8) . ?
N6 C73 1.330(8) . ?
F16 C93 1.349(11) . ?
N4 C65 1.356(8) . ?
N4 C66 1.298(9) . ?
O6 C112 1.339(12) . ?
O6 C105 1.296(14) . ?
N9 C35 1.334(8) . ?
N9 C34 1.345(9) . ?
O12 C121 1.235(11) . ?
C52 C23 1.378(8) . ?
C52 C19 1.414(9) . ?
C52 C53 1.491(9) . ?
N3 C14 1.321(9) . ?
N3 C11 1.347(9) . ?
N1 C83 1.325(9) . ?
N1 C1 1.356(9) . ?
O5 C103 1.362(13) . ?
O5 C96 1.306(11) . ?
N2 C5 1.327(9) . ?
N2 C9 1.370(9) . ?
F18 C93 1.315(9) . ?
N8 C30 1.327(9) . ?
N8 C37 1.340(9) . ?
N7 C42 1.329(9) . ?
N7 C41 1.376(16) . ?
N7 C45 1.37(3) . ?
C35 H35 0.9500 . ?
C35 C31 1.362(10) . ?
C68 C69 1.494(9) . ?
C68 C67 1.371(9) . ?
C42 H42 0.9500 . ?
C42 C38 1.413(13) . ?
C24 C23 1.473(8) . ?
C24 C25 1.378(11) . ?
C24 C51 1.394(11) . ?
C24 C47 1.42(2) . ?
C24 C49 1.40(2) . ?
C23 C22 1.393(8) . ?
C18 C19 1.481(7) . ?
C18 C17 1.303(18) . ?
C18 C81 1.467(13) . ?
C18 C77 1.336(15) . ?
C18 C79 1.378(17) . ?
C19 C20 1.389(8) . ?
C70 H70 0.9500 . ?
C70 C69 1.383(9) . ?
C22 C21 1.407(9) . ?
C22 C54 1.512(9) . ?
C5 C6 1.400(9) . ?
C5 C4 1.472(11) . ?
C30 C31 1.491(9) . ?
C30 C29 1.381(9) . ?
C20 C21 1.400(8) . ?
C20 C76 1.503(9) . ?
F20 C123 1.314(14) . ?
C61 C62 1.452(9) . ?
C61 C60 1.384(8) . ?
C59 C58 1.488(9) . ?
C59 C60 1.376(11) . ?
C59 C67 1.365(11) . ?
C7 C6 1.383(11) . ?
C7 C8 1.360(10) . ?
C7 C15 1.460(8) . ?
C21 C55 1.480(9) . ?
C27 C28 1.457(9) . ?
C27 C26 1.356(13) . ?
C27 C50 1.434(13) . ?
C27 C46 1.41(2) . ?
C27 C48 1.32(2) . ?
F22 C123 1.258(14) . ?
C83 H83 0.9500 . ?
C83 C4 1.383(8) . ?
O10 C116 1.266(13) . ?
O9 C114 1.253(12) . ?
C62 C63 1.382(8) . ?
C62 C66 1.428(8) . ?
C14 H14 0.9500 . ?
C14 C13 1.415(12) . ?
C6 H6 0.9500 . ?
C92 C91 1.507(9) . ?
C10 C9 1.465(10) . ?
C10 C11 1.381(11) . ?
C10 C12 1.410(8) . ?
C88 C84 1.510(10) . ?
F24 C123 1.368(12) . ?
C9 C8 1.390(8) . ?
C37 C36 1.365(10) . ?
C37 C38 1.500(11) . ?
C55 C56 1.376(12) . ?
C55 C75 1.401(12) . ?
C31 C32 1.351(11) . ?
C65 H65 0.9500 . ?
C65 C64 1.366(9) . ?
C8 H8 0.9500 . ?
C69 C71 1.387(9) . ?
C63 H63 0.9500 . ?
C63 C64 1.384(10) . ?
F26 C122 1.392(13) . ?
C73 H73 0.9500 . ?
C73 C72 1.370(11) . ?
C28 C29 1.389(9) . ?
C28 C36 1.422(9) . ?
C15 C16 1.279(17) . ?
C15 C82 1.488(14) . ?
C15 C78 1.361(17) . ?
C15 C80 1.461(16) . ?
C58 C57 1.371(11) . ?
C58 C74 1.381(12) . ?
C11 H11 0.9500 . ?
C29 H29 0.9500 . ?
C93 C89 1.508(9) . ?
C60 H60 0.9500 . ?
C67 H67 0.9500 . ?
C64 H64 0.9500 . ?
C4 C3 1.421(12) . ?
C90 H90 0.9500 . ?
C90 C91 1.395(9) . ?
C90 C89 1.375(10) . ?
C84 C85 1.379(9) . ?
C66 H66 0.9500 . ?
C36 H36 0.9500 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C13 H13 0.9500 . ?
C13 C12 1.380(10) . ?
C12 H12 0.9500 . ?
C57 H57 0.9500 . ?
C57 C56 1.376(10) . ?
C86 C85 1.371(11) . ?
C86 C87 1.411(9) . ?
C56 H56 0.9500 . ?
F28 C122 1.435(12) . ?
C119 C123 1.469(10) . ?
C119 C120 1.380(11) . ?
C75 H75 0.9500 . ?
C75 C74 1.370(10) . ?
C72 H72 0.9500 . ?
C72 C71 1.418(11) . ?
C74 H74 0.9500 . ?
C1 H1 0.9500 . ?
C1 C2 1.391(12) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C121 C120 1.413(11) . ?
C121 C122 1.442(11) . ?
C71 H71 0.9500 . ?
C85 H85 0.9500 . ?
C128 H 0.9500 . ?
C128 C127 1.390(14) . ?
C128 C129 1.358(13) . ?
C38 C39 1.420(18) . ?
C38 C43 1.46(3) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C34 H34 0.9500 . ?
C34 C33 1.355(13) . ?
C127 HA 0.9500 . ?
C127 C126 1.336(13) . ?
C129 HB 0.9500 . ?
C129 C130 1.445(15) . ?
C3 H3 0.9500 . ?
C3 C2 1.332(15) . ?
C120 H120 0.9500 . ?
F30 C122 1.451(12) . ?
C25 H25 0.9500 . ?
C25 C26 1.367(14) . ?
C16 H16 0.9500 . ?
C16 C17 1.42(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.384(12) . ?
F32 C87 1.342(11) . ?
F34 C118 1.38(2) . ?
F36 C118 1.32(2) . ?
C126 HC 0.9500 . ?
C126 C125 1.394(13) . ?
C130 HD 0.9500 . ?
C130 C125 1.371(15) . ?
C17 H17 0.9500 . ?
C2 H2 0.9500 . ?
C33 H33 0.9500 . ?
C26 H26 0.9500 . ?
C50 H50 0.9500 . ?
C50 C51 1.416(12) . ?
C94 C108 1.504(13) . ?
C94 C98 1.582(13) . ?
C94 C101 1.422(14) . ?
C94 C102 1.318(12) . ?
C122 F3 1.31(2) . ?
C122 F49 1.245(19) . ?
C122 F25 1.404(19) . ?
C81 H81 0.9500 . ?
C81 C82 1.371(14) . ?
C125 C124 1.502(15) . ?
C40 H40 0.9500 . ?
C40 C39 1.365(15) . ?
C40 C41 1.391(19) . ?
C51 H51 0.9500 . ?
C82 H82 0.9500 . ?
C39 H39 0.9500 . ?
C41 H41 0.9500 . ?
C108 H108 0.9308 . ?
C108 C96 1.489(13) . ?
C118 F38 1.28(2) . ?
C118 C114 1.460(14) . ?
C77 H77 0.9500 . ?
C77 C78 1.36(2) . ?
C124 HE 0.9599 . ?
C124 HF 0.9600 . ?
C124 HG 0.9600 . ?
C78 H78 0.9500 . ?
F40 C87 1.287(11) . ?
F42 C87 1.416(12) . ?
C87 F19 1.324(12) . ?
C87 F39 1.408(11) . ?
C87 F5 1.344(11) . ?
C110 C109 1.37(2) . ?
C110 C111 1.415(14) . ?
C79 H79 0.9500 . ?
C79 C80 1.36(2) . ?
C80 H80 0.9500 . ?
C135 C134 1.3900 . ?
C135 C136 1.3900 . ?
C135 C137 1.49(2) . ?
C134 HH 0.9500 . ?
C134 C133 1.3900 . ?
C133 HI 0.9500 . ?
C133 C132 1.3900 . ?
C132 HJ 0.9500 . ?
C132 C131 1.3900 . ?
C131 HK 0.9500 . ?
C131 C136 1.3900 . ?
C136 HL 0.9500 . ?
C154 HM 0.9500 . ?
C154 C159 1.3900 . ?
C154 C95 1.3900 . ?
C159 HN 0.9500 . ?
C159 C157 1.3900 . ?
C157 C155 1.3900 . ?
C157 C158 1.50(2) . ?
C155 HO 0.9500 . ?
C155 C156 1.3900 . ?
C156 HP 0.9500 . ?
C156 C95 1.3900 . ?
C95 HQ 0.9500 . ?
C158 HR 0.9603 . ?
C158 HS 0.9602 . ?
C158 HT 0.9598 . ?
Cl1 C145 1.732(18) . ?
Cl2 C145 1.734(18) . ?
Cl3 C145 1.717(18) . ?
C145 HU 1.0000 . ?
C150 HV 0.9500 . ?
C150 C149 1.3900 . ?
C150 C151 1.3900 . ?
C149 C148 1.3900 . ?
C149 C152 1.43(5) . ?
C148 HW 0.9500 . ?
C148 C147 1.3900 . ?
C147 HX 0.9500 . ?
C147 C146 1.3900 . ?
C146 HY 0.9500 . ?
C146 C151 1.3900 . ?
C151 HZ 0.9500 . ?
C143 H4 0.9500 . ?
C143 C142 1.3900 . ?
C143 C144 1.3900 . ?
C142 H5 0.9500 . ?
C142 C141 1.3900 . ?
C141 H7 0.9500 . ?
C141 C140 1.3900 . ?
C140 H9 0.9500 . ?
C140 C139 1.3900 . ?
C139 C144 1.3900 . ?
C139 C138 1.50(2) . ?
C144 H10 0.9500 . ?
C138 H15 0.9598 . ?
C138 H18 0.9598 . ?
C138 H19 0.9598 . ?
F44 C106 1.393(16) . ?
C98 H98 0.9302 . ?
C98 C99 1.508(13) . ?
C99 C100 1.362(13) . ?
F46 C113 1.350(13) . ?
C103 C104 1.49(3) . ?
C103 C107 1.363(15) . ?
C104 H104 0.9300 . ?
C104 C105 1.44(3) . ?
Cl6 C153 1.600(18) . ?
C100 F29 1.366(13) . ?
C100 F15 1.381(14) . ?
C100 F33 1.377(14) . ?
C46 H46 0.9500 . ?
C46 C47 1.44(3) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48 0.9500 . ?
C48 C49 1.41(3) . ?
C49 H49 0.9500 . ?
C96 C97 1.381(12) . ?
C112 C109 1.50(2) . ?
C112 C113 1.377(14) . ?
F48 C101 1.335(12) . ?
F50 C101 1.368(12) . ?
C101 F11 1.347(12) . ?
F52 C97 1.357(12) . ?
F54 C97 1.361(13) . ?
C97 F7 1.376(12) . ?
F27 C107 1.342(15) . ?
C107 F31 1.348(14) . ?
C107 F17 1.366(15) . ?
F2 C113 1.362(14) . ?
C109 H109 0.9500 . ?
C113 F41 1.372(13) . ?
C105 C106 1.390(16) . ?
F35 C111 1.410(14) . ?
F9 C111 1.413(13) . ?
F37 C111 1.383(14) . ?
F21 C106 1.366(15) . ?
F43 C106 1.375(16) . ?
F45 C102 1.363(13) . ?
F23 C102 1.350(13) . ?
F47 C102 1.335(13) . ?
C44 H44 0.9500 . ?
C44 C43 1.41(4) . ?
C44 C45 1.39(4) . ?
C43 H43 0.9500 . ?
C45 H45 0.9500 . ?
Cl5 C153 1.599(17) . ?
Cl4 C153 1.602(17) . ?
C153 H20 0.9799 . ?
C152 H21 0.9603 . ?
C152 H22 0.9603 . ?
C152 H23 0.9598 . ?
C137 H24 0.9605 . ?
C137 H27 0.9599 . ?
C137 H28 0.9601 . ?
C117 C116 1.420(12) . ?
C117 F51 1.400(12) . ?
C117 F13 1.409(12) . ?
C117 F53 1.403(12) . ?
C116 C115 1.408(13) . ?
C114 C115 1.397(13) . ?
C115 H115 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Cu1 O1 171.37(15) . . ?
O3 Cu1 O1 85.93(18) . . ?
O3 Cu1 O4 86.69(17) . . ?
O3 Cu1 N1 177.7(2) . . ?
O2 Cu1 O1 84.39(19) . . ?
O2 Cu1 O4 90.8(2) . . ?
O2 Cu1 O3 87.5(2) . . ?
O2 Cu1 N6 175.1(2) . 3_656 ?
O2 Cu1 N1 90.6(2) . . ?
N6 Cu1 O1 90.91(18) 3_656 . ?
N6 Cu1 O4 93.6(2) 3_656 . ?
N6 Cu1 O3 90.6(2) 3_656 . ?
N6 Cu1 N1 91.1(2) 3_656 . ?
N1 Cu1 O1 92.6(2) . . ?
N1 Cu1 O4 94.69(19) . . ?
O7 Cu2 O8 84.50(19) . . ?
O7 Cu2 N4 174.0(2) . . ?
O7 Cu2 O6 88.5(2) . . ?
O7 Cu2 N9 89.3(2) . 3_666 ?
N4 Cu2 O8 94.2(2) . . ?
N4 Cu2 O6 92.2(2) . . ?
O6 Cu2 O8 171.5(2) . . ?
N9 Cu2 O8 90.4(2) 3_666 . ?
N9 Cu2 N4 96.6(2) 3_666 . ?
N9 Cu2 O6 94.4(2) 3_666 . ?
O5 Cu2 O8 87.4(2) . . ?
O5 Cu2 O7 88.0(2) . . ?
O5 Cu2 N4 86.0(2) . . ?
O5 Cu2 O6 87.5(2) . . ?
O5 Cu2 N9 176.7(2) . 3_666 ?
O12 Cu3 O11 84.6(3) . . ?
O12 Cu3 N7 175.4(3) . . ?
O12 Cu3 O10 88.6(3) . . ?
N3 Cu3 O11 94.7(2) 3_666 . ?
N3 Cu3 O12 88.2(3) 3_666 . ?
N3 Cu3 N7 93.5(3) 3_666 . ?
N3 Cu3 O10 89.7(3) 3_666 . ?
N7 Cu3 O11 91.1(3) . . ?
N7 Cu3 O10 95.6(3) . . ?
O10 Cu3 O11 171.8(3) . . ?
O9 Cu3 O11 89.1(3) . . ?
O9 Cu3 O12 89.1(4) . . ?
O9 Cu3 N3 175.1(3) . 3_666 ?
O9 Cu3 N7 89.4(4) . . ?
O9 Cu3 O10 86.1(3) . . ?
C84 O1 Cu1 117.0(4) . . ?
C94 O8 Cu2 122.3(6) . . ?
C91 O4 Cu1 120.6(4) . . ?
C89 O3 Cu1 127.7(4) . . ?
C86 O2 Cu1 125.8(5) . . ?
C68 N5 C61 117.7(6) . . ?
C110 O7 Cu2 122.3(8) . . ?
C99 O7 Cu2 130.2(7) . . ?
C119 O11 Cu3 124.9(6) . . ?
C70 N6 Cu1 117.6(4) . 3_656 ?
C73 N6 Cu1 124.7(5) . 3_656 ?
C73 N6 C70 117.6(6) . . ?
C65 N4 Cu2 121.0(5) . . ?
C66 N4 Cu2 119.2(4) . . ?
C66 N4 C65 118.5(6) . . ?
C112 O6 Cu2 110.5(8) . . ?
C105 O6 Cu2 131.2(11) . . ?
C35 N9 Cu2 118.0(4) . 3_666 ?
C35 N9 C34 119.2(6) . . ?
C34 N9 Cu2 122.6(5) . 3_666 ?
C121 O12 Cu3 128.5(6) . . ?
C23 C52 C19 119.6(5) . . ?
C23 C52 C53 121.9(6) . . ?
C19 C52 C53 118.4(5) . . ?
C14 N3 Cu3 120.8(6) . 3_666 ?
C14 N3 C11 118.6(7) . . ?
C11 N3 Cu3 120.1(5) . 3_666 ?
C83 N1 Cu1 121.3(4) . . ?
C83 N1 C1 119.0(6) . . ?
C1 N1 Cu1 119.7(5) . . ?
C103 O5 Cu2 126.7(8) . . ?
C96 O5 Cu2 126.2(7) . . ?
C5 N2 C9 117.4(5) . . ?
C30 N8 C37 117.8(6) . . ?
C42 N7 Cu3 117.5(6) . . ?
C42 N7 C41 117.2(9) . . ?
C42 N7 C45 123.6(13) . . ?
C41 N7 Cu3 124.6(7) . . ?
C45 N7 Cu3 104.8(16) . . ?
N9 C35 H35 118.6 . . ?
N9 C35 C31 122.8(6) . . ?
C31 C35 H35 118.6 . . ?
N5 C68 C69 113.9(5) . . ?
N5 C68 C67 123.1(6) . . ?
C67 C68 C69 122.9(6) . . ?
N7 C42 H42 119.1 . . ?
N7 C42 C38 121.9(7) . . ?
C38 C42 H42 119.1 . . ?
C25 C24 C23 122.2(6) . . ?
C25 C24 C51 119.0(7) . . ?
C51 C24 C23 118.8(6) . . ?
C47 C24 C23 124.1(9) . . ?
C49 C24 C23 119.7(11) . . ?
C49 C24 C47 116.2(13) . . ?
C52 C23 C24 119.6(5) . . ?
C52 C23 C22 121.2(6) . . ?
C22 C23 C24 119.2(5) . . ?
C17 C18 C19 126.4(10) . . ?
C17 C18 C81 114.6(10) . . ?
C81 C18 C19 119.0(6) . . ?
C77 C18 C19 124.4(8) . . ?
C77 C18 C79 112.4(10) . . ?
C79 C18 C19 120.2(8) . . ?
C52 C19 C18 120.5(5) . . ?
C20 C19 C52 120.2(5) . . ?
C20 C19 C18 119.2(5) . . ?
N6 C70 H70 118.0 . . ?
N6 C70 C69 123.9(6) . . ?
C69 C70 H70 118.0 . . ?
C23 C22 C21 118.9(6) . . ?
C23 C22 C54 123.5(6) . . ?
C21 C22 C54 117.6(6) . . ?
N2 C5 C6 122.1(7) . . ?
N2 C5 C4 115.4(5) . . ?
C6 C5 C4 122.5(6) . . ?
N8 C30 C31 116.9(6) . . ?
N8 C30 C29 122.5(6) . . ?
C29 C30 C31 120.6(6) . . ?
C19 C20 C21 119.4(5) . . ?
C19 C20 C76 121.1(5) . . ?
C21 C20 C76 119.4(6) . . ?
N5 C61 C62 116.1(5) . . ?
N5 C61 C60 121.1(6) . . ?
C60 C61 C62 122.8(6) . . ?
C60 C59 C58 120.8(7) . . ?
C67 C59 C58 121.6(7) . . ?
C67 C59 C60 117.4(6) . . ?
C6 C7 C15 119.5(7) . . ?
C8 C7 C6 117.8(6) . . ?
C8 C7 C15 122.7(7) . . ?
C22 C21 C55 119.8(6) . . ?
C20 C21 C22 120.6(6) . . ?
C20 C21 C55 119.6(6) . . ?
C26 C27 C28 123.4(7) . . ?
C26 C27 C50 116.9(7) . . ?
C50 C27 C28 119.7(7) . . ?
C46 C27 C28 116.0(10) . . ?
C48 C27 C28 122.1(11) . . ?
C48 C27 C46 121.5(13) . . ?
N1 C83 H83 117.8 . . ?
N1 C83 C4 124.5(6) . . ?
C4 C83 H83 117.8 . . ?
C116 O10 Cu3 117.2(7) . . ?
C114 O9 Cu3 125.4(8) . . ?
C63 C62 C61 121.6(5) . . ?
C63 C62 C66 115.9(6) . . ?
C66 C62 C61 122.3(5) . . ?
N3 C14 H14 119.2 . . ?
N3 C14 C13 121.6(7) . . ?
C13 C14 H14 119.2 . . ?
C5 C6 H6 119.8 . . ?
C7 C6 C5 120.3(7) . . ?
C7 C6 H6 119.8 . . ?
F4 C92 F6 104.9(7) . . ?
F4 C92 C91 113.9(6) . . ?
F6 C92 C91 111.0(6) . . ?
F12 C92 F4 109.5(6) . . ?
F12 C92 F6 105.2(6) . . ?
F12 C92 C91 111.8(7) . . ?
C11 C10 C9 121.3(5) . . ?
C11 C10 C12 117.7(6) . . ?
C12 C10 C9 121.0(7) . . ?
F1 C88 C84 112.6(6) . . ?
F10 C88 F1 104.8(6) . . ?
F10 C88 F14 104.5(6) . . ?
F10 C88 C84 113.1(7) . . ?
F14 C88 F1 107.3(7) . . ?
F14 C88 C84 113.7(6) . . ?
N2 C9 C10 115.3(5) . . ?
N2 C9 C8 122.4(6) . . ?
C8 C9 C10 122.3(6) . . ?
N8 C37 C36 123.5(7) . . ?
N8 C37 C38 115.0(6) . . ?
C36 C37 C38 121.5(7) . . ?
C56 C55 C21 121.3(7) . . ?
C56 C55 C75 117.7(6) . . ?
C75 C55 C21 120.9(7) . . ?
C35 C31 C30 120.3(6) . . ?
C32 C31 C35 118.2(7) . . ?
C32 C31 C30 121.4(7) . . ?
N4 C65 H65 119.2 . . ?
N4 C65 C64 121.5(7) . . ?
C64 C65 H65 119.2 . . ?
C7 C8 C9 120.0(7) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C70 C69 C68 118.1(6) . . ?
C70 C69 C71 117.9(6) . . ?
C71 C69 C68 124.0(6) . . ?
C62 C63 H63 120.2 . . ?
C62 C63 C64 119.6(6) . . ?
C64 C63 H63 120.2 . . ?
N6 C73 H73 118.0 . . ?
N6 C73 C72 124.0(7) . . ?
C72 C73 H73 118.0 . . ?
C29 C28 C27 123.3(6) . . ?
C29 C28 C36 115.4(6) . . ?
C36 C28 C27 121.3(6) . . ?
C7 C15 C82 117.3(8) . . ?
C7 C15 C80 123.2(8) . . ?
C16 C15 C7 123.7(9) . . ?
C16 C15 C82 119.0(9) . . ?
C78 C15 C7 124.0(9) . . ?
C78 C15 C80 110.0(11) . . ?
C57 C58 C59 122.4(7) . . ?
C57 C58 C74 117.9(6) . . ?
C74 C58 C59 119.6(7) . . ?
N3 C11 C10 123.9(6) . . ?
N3 C11 H11 118.0 . . ?
C10 C11 H11 118.0 . . ?
C30 C29 C28 121.1(6) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
F8 C93 F16 106.8(7) . . ?
F8 C93 F18 112.0(8) . . ?
F8 C93 C89 110.6(8) . . ?
F16 C93 C89 110.9(7) . . ?
F18 C93 F16 103.1(8) . . ?
F18 C93 C89 113.0(7) . . ?
C61 C60 H60 119.6 . . ?
C59 C60 C61 120.7(6) . . ?
C59 C60 H60 119.6 . . ?
C68 C67 H67 120.1 . . ?
C59 C67 C68 119.8(7) . . ?
C59 C67 H67 120.1 . . ?
C65 C64 C63 120.1(6) . . ?
C65 C64 H64 120.0 . . ?
C63 C64 H64 120.0 . . ?
C83 C4 C5 121.5(6) . . ?
C83 C4 C3 115.3(7) . . ?
C3 C4 C5 122.9(6) . . ?
C91 C90 H90 117.3 . . ?
C89 C90 H90 117.3 . . ?
C89 C90 C91 125.4(6) . . ?
O4 C91 C92 113.5(5) . . ?
O4 C91 C90 127.7(6) . . ?
C90 C91 C92 118.5(5) . . ?
O1 C84 C88 112.8(6) . . ?
O1 C84 C85 128.3(6) . . ?
C85 C84 C88 118.8(6) . . ?
N4 C66 C62 124.4(5) . . ?
N4 C66 H66 117.8 . . ?
C62 C66 H66 117.8 . . ?
C37 C36 C28 119.7(7) . . ?
C37 C36 H36 120.2 . . ?
C28 C36 H36 120.2 . . ?
C20 C76 H76A 109.5 . . ?
C20 C76 H76B 109.5 . . ?
C20 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C14 C13 H13 120.2 . . ?
C12 C13 C14 119.6(6) . . ?
C12 C13 H13 120.2 . . ?
C10 C12 H12 120.8 . . ?
C13 C12 C10 118.4(7) . . ?
C13 C12 H12 120.8 . . ?
C58 C57 H57 119.5 . . ?
C58 C57 C56 121.0(8) . . ?
C56 C57 H57 119.5 . . ?
O2 C86 C85 127.8(7) . . ?
O2 C86 C87 112.7(7) . . ?
C85 C86 C87 119.4(7) . . ?
C55 C56 H56 119.3 . . ?
C57 C56 C55 121.4(8) . . ?
C57 C56 H56 119.3 . . ?
O11 C119 C123 115.2(9) . . ?
O11 C119 C120 125.3(8) . . ?
C120 C119 C123 119.4(9) . . ?
O3 C89 C93 112.1(6) . . ?
O3 C89 C90 127.7(6) . . ?
C90 C89 C93 120.2(6) . . ?
C55 C75 H75 120.1 . . ?
C74 C75 C55 119.8(8) . . ?
C74 C75 H75 120.1 . . ?
C73 C72 H72 121.1 . . ?
C73 C72 C71 117.8(7) . . ?
C71 C72 H72 121.1 . . ?
C58 C74 H74 119.0 . . ?
C75 C74 C58 122.0(8) . . ?
C75 C74 H74 119.0 . . ?
N1 C1 H1 120.1 . . ?
N1 C1 C2 119.8(8) . . ?
C2 C1 H1 120.1 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O12 C121 C120 127.5(9) . . ?
O12 C121 C122 110.5(9) . . ?
C120 C121 C122 122.1(10) . . ?
C69 C71 C72 118.7(7) . . ?
C69 C71 H71 120.6 . . ?
C72 C71 H71 120.6 . . ?
C84 C85 H85 117.6 . . ?
C86 C85 C84 124.9(7) . . ?
C86 C85 H85 117.5 . . ?
C127 C128 H 120.3 . . ?
C129 C128 H 120.3 . . ?
C129 C128 C127 119.5(10) . . ?
C42 C38 C37 119.0(7) . . ?
C42 C38 C39 119.9(8) . . ?
C42 C38 C43 107.7(15) . . ?
C39 C38 C37 119.4(10) . . ?
C43 C38 C37 126.5(13) . . ?
C22 C54 H54A 109.5 . . ?
C22 C54 H54B 109.5 . . ?
C22 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N9 C34 H34 120.0 . . ?
N9 C34 C33 120.1(7) . . ?
C33 C34 H34 120.0 . . ?
C128 C127 HA 119.8 . . ?
C126 C127 C128 120.4(9) . . ?
C126 C127 HA 119.8 . . ?
F20 C123 F24 100.1(10) . . ?
F20 C123 C119 117.5(10) . . ?
F22 C123 F20 99.2(10) . . ?
F22 C123 F24 112.7(10) . . ?
F22 C123 C119 114.8(10) . . ?
F24 C123 C119 111.1(9) . . ?
C128 C129 HB 120.3 . . ?
C128 C129 C130 119.4(9) . . ?
C130 C129 HB 120.3 . . ?
C4 C3 H3 119.7 . . ?
C2 C3 C4 120.5(7) . . ?
C2 C3 H3 119.7 . . ?
C119 C120 C121 125.1(9) . . ?
C119 C120 H120 117.4 . . ?
C121 C120 H120 117.4 . . ?
C24 C25 H25 118.7 . . ?
C26 C25 C24 122.6(8) . . ?
C26 C25 H25 118.7 . . ?
C15 C16 H16 119.3 . . ?
C15 C16 C17 121.3(14) . . ?
C17 C16 H16 119.3 . . ?
C31 C32 H32 120.3 . . ?
C31 C32 C33 119.4(8) . . ?
C33 C32 H32 120.3 . . ?
C127 C126 HC 118.3 . . ?
C127 C126 C125 123.4(9) . . ?
C125 C126 HC 118.3 . . ?
C129 C130 HD 119.8 . . ?
C125 C130 C129 120.5(9) . . ?
C125 C130 HD 119.8 . . ?
C18 C17 C16 125.3(15) . . ?
C18 C17 H17 117.4 . . ?
C16 C17 H17 117.4 . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.8(8) . . ?
C3 C2 H2 119.6 . . ?
C34 C33 C32 120.1(8) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C27 C26 C25 121.8(9) . . ?
C27 C26 H26 119.1 . . ?
C25 C26 H26 119.1 . . ?
C27 C50 H50 119.2 . . ?
C51 C50 C27 121.6(9) . . ?
C51 C50 H50 119.2 . . ?
O8 C94 C108 113.2(10) . . ?
O8 C94 C98 112.1(10) . . ?
O8 C94 C101 113.8(9) . . ?
O8 C94 C102 130.3(11) . . ?
C101 C94 C98 107.8(10) . . ?
C102 C94 C108 106.8(10) . . ?
F26 C122 F28 108.8(11) . . ?
F26 C122 C121 113.5(10) . . ?
F26 C122 F30 105.4(11) . . ?
F28 C122 C121 113.1(11) . . ?
F28 C122 F30 101.4(10) . . ?
C121 C122 F30 113.6(10) . . ?
F3 C122 C121 113.1(11) . . ?
F3 C122 F25 106.3(13) . . ?
F49 C122 C121 114.6(12) . . ?
F49 C122 F3 109.5(14) . . ?
F49 C122 F25 104.3(12) . . ?
F25 C122 C121 108.3(12) . . ?
C18 C81 H81 118.9 . . ?
C82 C81 C18 122.2(10) . . ?
C82 C81 H81 118.9 . . ?
C126 C125 C124 122.6(10) . . ?
C130 C125 C126 116.8(10) . . ?
C130 C125 C124 120.3(10) . . ?
C39 C40 H40 119.7 . . ?
C39 C40 C41 120.6(12) . . ?
C41 C40 H40 119.7 . . ?
C24 C51 C50 118.0(9) . . ?
C24 C51 H51 121.0 . . ?
C50 C51 H51 121.0 . . ?
C15 C82 H82 121.2 . . ?
C81 C82 C15 117.5(10) . . ?
C81 C82 H82 121.2 . . ?
C38 C39 H39 121.8 . . ?
C40 C39 C38 116.4(13) . . ?
C40 C39 H39 121.8 . . ?
N7 C41 C40 122.9(10) . . ?
N7 C41 H41 118.6 . . ?
C40 C41 H41 118.6 . . ?
C94 C108 H108 116.1 . . ?
C96 C108 C94 127.5(12) . . ?
C96 C108 H108 116.3 . . ?
F34 C118 C114 112.1(16) . . ?
F36 C118 F34 98.1(17) . . ?
F36 C118 C114 105.3(17) . . ?
F38 C118 F34 112.1(17) . . ?
F38 C118 F36 105.5(17) . . ?
F38 C118 C114 120.6(19) . . ?
C18 C77 H77 117.8 . . ?
C18 C77 C78 124.4(14) . . ?
C78 C77 H77 117.8 . . ?
C125 C124 HE 108.9 . . ?
C125 C124 HF 109.9 . . ?
C125 C124 HG 109.7 . . ?
HE C124 HF 109.5 . . ?
HE C124 HG 109.5 . . ?
HF C124 HG 109.5 . . ?
C15 C78 H78 119.0 . . ?
C77 C78 C15 122.1(14) . . ?
C77 C78 H78 119.0 . . ?
C86 C87 F42 107.7(10) . . ?
F32 C87 C86 119.9(8) . . ?
F32 C87 F42 96.3(10) . . ?
F40 C87 C86 123.7(9) . . ?
F40 C87 F32 112.1(9) . . ?
F40 C87 F42 85.7(9) . . ?
F19 C87 C86 116.8(11) . . ?
F19 C87 F39 89.7(10) . . ?
F19 C87 F5 99.0(11) . . ?
F39 C87 C86 114.6(9) . . ?
F5 C87 C86 119.2(9) . . ?
F5 C87 F39 112.8(10) . . ?
O7 C110 C109 128.4(14) . . ?
O7 C110 C111 115.7(13) . . ?
C109 C110 C111 116.0(14) . . ?
C18 C79 H79 119.2 . . ?
C80 C79 C18 121.5(13) . . ?
C80 C79 H79 119.2 . . ?
C15 C80 H80 119.3 . . ?
C79 C80 C15 121.4(13) . . ?
C79 C80 H80 119.3 . . ?
C134 C135 C136 120.0 . . ?
C134 C135 C137 135(3) . . ?
C136 C135 C137 105(3) . . ?
C135 C134 HH 120.0 . . ?
C133 C134 C135 120.0 . . ?
C133 C134 HH 120.0 . . ?
C134 C133 HI 120.0 . . ?
C134 C133 C132 120.0 . . ?
C132 C133 HI 120.0 . . ?
C133 C132 HJ 120.0 . . ?
C131 C132 C133 120.0 . . ?
C131 C132 HJ 120.0 . . ?
C132 C131 HK 120.0 . . ?
C132 C131 C136 120.0 . . ?
C136 C131 HK 120.0 . . ?
C135 C136 HL 120.0 . . ?
C131 C136 C135 120.0 . . ?
C131 C136 HL 120.0 . . ?
C159 C154 HM 120.0 . . ?
C159 C154 C95 120.0 . . ?
C95 C154 HM 120.0 . . ?
C154 C159 HN 120.0 . . ?
C157 C159 C154 120.0 . . ?
C157 C159 HN 120.0 . . ?
C159 C157 C158 114.6(17) . . ?
C155 C157 C159 120.0 . . ?
C155 C157 C158 125.2(17) . . ?
C157 C155 HO 120.0 . . ?
C157 C155 C156 120.0 . . ?
C156 C155 HO 120.0 . . ?
C155 C156 HP 120.0 . . ?
C155 C156 C95 120.0 . . ?
C95 C156 HP 120.0 . . ?
C154 C95 HQ 120.0 . . ?
C156 C95 C154 120.0 . . ?
C156 C95 HQ 120.0 . . ?
C157 C158 HR 107.9 . . ?
C157 C158 HS 110.5 . . ?
C157 C158 HT 110.0 . . ?
HR C158 HS 109.5 . . ?
HR C158 HT 109.4 . . ?
HS C158 HT 109.5 . . ?
Cl1 C145 Cl2 110.2(15) . . ?
Cl1 C145 HU 108.9 . . ?
Cl2 C145 HU 108.9 . . ?
Cl3 C145 Cl1 108.2(15) . . ?
Cl3 C145 Cl2 111.7(16) . . ?
Cl3 C145 HU 108.9 . . ?
C149 C150 HV 120.0 . . ?
C149 C150 C151 120.0 . . ?
C151 C150 HV 120.0 . . ?
C150 C149 C152 111(2) . . ?
C148 C149 C150 120.0 . . ?
C148 C149 C152 129(2) . . ?
C149 C148 HW 120.0 . . ?
C149 C148 C147 120.0 . . ?
C147 C148 HW 120.0 . . ?
C148 C147 HX 120.0 . . ?
C146 C147 C148 120.0 . . ?
C146 C147 HX 120.0 . . ?
C147 C146 HY 120.0 . . ?
C151 C146 C147 120.0 . . ?
C151 C146 HY 120.0 . . ?
C150 C151 HZ 120.0 . . ?
C146 C151 C150 120.0 . . ?
C146 C151 HZ 120.0 . . ?
C142 C143 H4 120.0 . . ?
C142 C143 C144 120.0 . . ?
C144 C143 H4 120.0 . . ?
C143 C142 H5 120.0 . . ?
C141 C142 C143 120.0 . . ?
C141 C142 H5 120.0 . . ?
C142 C141 H7 120.0 . . ?
C142 C141 C140 120.0 . . ?
C140 C141 H7 120.0 . . ?
C141 C140 H9 120.0 . . ?
C141 C140 C139 120.0 . . ?
C139 C140 H9 120.0 . . ?
C140 C139 C138 112(2) . . ?
C144 C139 C140 120.0 . . ?
C144 C139 C138 128(2) . . ?
C143 C144 H10 120.0 . . ?
C139 C144 C143 120.0 . . ?
C139 C144 H10 120.0 . . ?
C139 C138 H15 109.5 . . ?
C139 C138 H18 109.6 . . ?
C139 C138 H19 109.3 . . ?
H15 C138 H18 109.5 . . ?
H15 C138 H19 109.5 . . ?
H18 C138 H19 109.5 . . ?
C94 C98 H98 115.0 . . ?
C99 C98 C94 129.6(13) . . ?
C99 C98 H98 115.3 . . ?
O7 C99 C98 115.9(10) . . ?
O7 C99 C100 118.3(11) . . ?
C100 C99 C98 125.1(12) . . ?
O5 C103 C104 123.6(15) . . ?
O5 C103 C107 122.3(14) . . ?
C107 C103 C104 113.6(15) . . ?
C103 C104 H104 114.9 . . ?
C105 C104 C103 130(2) . . ?
C105 C104 H104 115.4 . . ?
C99 C100 F29 115.4(11) . . ?
C99 C100 F15 111.3(13) . . ?
C99 C100 F33 114.0(12) . . ?
F29 C100 F15 104.7(12) . . ?
F29 C100 F33 108.7(11) . . ?
F33 C100 F15 101.4(12) . . ?
C27 C46 H46 122.0 . . ?
C27 C46 C47 115.9(17) . . ?
C47 C46 H46 122.0 . . ?
C24 C47 C46 122.6(16) . . ?
C24 C47 H47A 106.7 . . ?
C24 C47 H47B 106.7 . . ?
C46 C47 H47A 106.7 . . ?
C46 C47 H47B 106.7 . . ?
H47A C47 H47B 106.6 . . ?
C27 C48 H48 119.4 . . ?
C27 C48 C49 121.2(19) . . ?
C49 C48 H48 119.4 . . ?
C24 C49 C48 120.4(19) . . ?
C24 C49 H49 119.8 . . ?
C48 C49 H49 119.8 . . ?
O5 C96 C108 127.5(11) . . ?
O5 C96 C97 110.4(10) . . ?
C97 C96 C108 121.5(11) . . ?
O6 C112 C109 123.8(14) . . ?
O6 C112 C113 115.6(13) . . ?
C113 C112 C109 119.6(13) . . ?
F48 C101 C94 124.6(11) . . ?
F48 C101 F50 107.1(9) . . ?
F48 C101 F11 109.6(10) . . ?
F50 C101 C94 109.9(10) . . ?
F11 C101 C94 99.3(10) . . ?
F11 C101 F50 104.6(10) . . ?
F52 C97 C96 113.6(11) . . ?
F52 C97 F54 105.8(11) . . ?
F52 C97 F7 106.5(10) . . ?
F54 C97 C96 114.2(11) . . ?
F54 C97 F7 102.3(11) . . ?
F7 C97 C96 113.6(11) . . ?
C103 C107 F17 111.3(14) . . ?
F27 C107 C103 118.0(14) . . ?
F27 C107 F31 109.8(14) . . ?
F27 C107 F17 103.1(13) . . ?
F31 C107 C103 108.9(14) . . ?
F31 C107 F17 104.9(13) . . ?
C110 C109 C112 125.1(16) . . ?
C110 C109 H109 117.4 . . ?
C112 C109 H109 117.4 . . ?
F46 C113 C112 114.3(13) . . ?
F46 C113 F2 108.4(13) . . ?
F46 C113 F41 106.4(12) . . ?
F2 C113 C112 112.1(12) . . ?
F2 C113 F41 104.1(12) . . ?
F41 C113 C112 110.9(12) . . ?
O6 C105 C104 116.4(18) . . ?
O6 C105 C106 117.2(17) . . ?
C106 C105 C104 126.3(16) . . ?
F35 C111 C110 109.5(12) . . ?
F35 C111 F9 105.6(12) . . ?
F9 C111 C110 113.6(12) . . ?
F37 C111 C110 110.9(13) . . ?
F37 C111 F35 106.5(13) . . ?
F37 C111 F9 110.3(13) . . ?
C105 C106 F44 107.4(18) . . ?
F21 C106 F44 95.6(14) . . ?
F21 C106 C105 122.8(18) . . ?
F21 C106 F43 118.3(19) . . ?
F43 C106 F44 97.8(15) . . ?
F43 C106 C105 109.6(17) . . ?
C94 C102 F45 128.8(13) . . ?
C94 C102 F23 103.9(10) . . ?
C94 C102 F47 109.1(11) . . ?
F23 C102 F45 101.3(11) . . ?
F47 C102 F45 106.3(13) . . ?
F47 C102 F23 105.0(11) . . ?
C43 C44 H44 116.4 . . ?
C45 C44 H44 116.4 . . ?
C45 C44 C43 127(3) . . ?
C38 C43 H43 120.5 . . ?
C44 C43 C38 119(2) . . ?
C44 C43 H43 120.5 . . ?
N7 C45 C44 105(3) . . ?
N7 C45 H45 127.3 . . ?
C44 C45 H45 127.3 . . ?
Cl6 C153 Cl4 117.7(17) . . ?
Cl6 C153 H20 94.2 . . ?
Cl5 C153 Cl6 117.6(17) . . ?
Cl5 C153 Cl4 123.0(17) . . ?
Cl5 C153 H20 94.1 . . ?
Cl4 C153 H20 94.7 . . ?
C149 C152 H21 108.1 . . ?
C149 C152 H22 111.2 . . ?
C149 C152 H23 109.1 . . ?
H21 C152 H22 109.4 . . ?
H21 C152 H23 109.5 . . ?
H22 C152 H23 109.5 . . ?
C135 C137 H24 108.8 . . ?
C135 C137 H27 107.5 . . ?
C135 C137 H28 112.1 . . ?
H24 C137 H27 109.5 . . ?
H24 C137 H28 109.5 . . ?
H27 C137 H28 109.5 . . ?
F51 C117 C116 111.2(12) . . ?
F51 C117 F13 109.2(12) . . ?
F51 C117 F53 105.3(12) . . ?
F13 C117 C116 111.8(12) . . ?
F53 C117 C116 113.2(12) . . ?
F53 C117 F13 105.8(11) . . ?
O10 C116 C117 111.8(11) . . ?
O10 C116 C115 123.8(11) . . ?
C115 C116 C117 124.4(12) . . ?
O9 C114 C118 121.4(14) . . ?
O9 C114 C115 124.1(12) . . ?
C115 C114 C118 114.2(15) . . ?
C116 C115 H115 116.2 . . ?
C114 C115 C116 127.5(13) . . ?
C114 C115 H115 116.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O1 C84 C88 -156.3(5) . . . . ?
Cu1 O1 C84 C85 27.4(10) . . . . ?
Cu1 O4 C91 C92 -171.8(5) . . . . ?
Cu1 O4 C91 C90 14.8(11) . . . . ?
Cu1 O3 C89 C93 163.9(6) . . . . ?
Cu1 O3 C89 C90 -15.0(13) . . . . ?
Cu1 O2 C86 C85 -18.4(12) . . . . ?
Cu1 O2 C86 C87 158.1(6) . . . . ?
Cu1 N6 C70 C69 176.1(5) 3_656 . . . ?
Cu1 N6 C73 C72 -176.6(6) 3_656 . . . ?
Cu1 N1 C83 C4 177.3(6) . . . . ?
Cu1 N1 C1 C2 -177.7(8) . . . . ?
Cu2 O8 C94 C108 46.5(11) . . . . ?
Cu2 O8 C94 C98 -47.1(11) . . . . ?
Cu2 O8 C94 C101 -169.7(7) . . . . ?
Cu2 O8 C94 C102 -172.6(11) . . . . ?
Cu2 O7 C110 C109 -26(2) . . . . ?
Cu2 O7 C110 C111 154.6(9) . . . . ?
Cu2 O7 C99 C98 38.3(18) . . . . ?
Cu2 O7 C99 C100 -151.3(9) . . . . ?
Cu2 N4 C65 C64 -165.8(6) . . . . ?
Cu2 N4 C66 C62 163.8(5) . . . . ?
Cu2 O6 C112 C109 38.5(19) . . . . ?
Cu2 O6 C112 C113 -152.4(12) . . . . ?
Cu2 O6 C105 C104 7(3) . . . . ?
Cu2 O6 C105 C106 -175.6(12) . . . . ?
Cu2 N9 C35 C31 178.1(7) 3_666 . . . ?
Cu2 N9 C34 C33 -173.5(10) 3_666 . . . ?
Cu2 O5 C103 C104 20(2) . . . . ?
Cu2 O5 C103 C107 -168.0(11) . . . . ?
Cu2 O5 C96 C108 -2.6(19) . . . . ?
Cu2 O5 C96 C97 168.4(8) . . . . ?
Cu3 O11 C119 C123 -163.3(6) . . . . ?
Cu3 O11 C119 C120 14.7(11) . . . . ?
Cu3 O12 C121 C120 -12.7(15) . . . . ?
Cu3 O12 C121 C122 166.9(6) . . . . ?
Cu3 N3 C14 C13 175.8(7) 3_666 . . . ?
Cu3 N3 C11 C10 -172.7(6) 3_666 . . . ?
Cu3 N7 C42 C38 179.5(9) . . . . ?
Cu3 N7 C41 C40 -176.4(12) . . . . ?
Cu3 N7 C45 C44 176(2) . . . . ?
Cu3 O10 C116 C117 -152.4(9) . . . . ?
Cu3 O10 C116 C115 29.5(18) . . . . ?
Cu3 O9 C114 C118 153.9(14) . . . . ?
Cu3 O9 C114 C115 -20(2) . . . . ?
F1 C88 C84 O1 157.7(6) . . . . ?
F1 C88 C84 C85 -25.6(10) . . . . ?
F4 C92 C91 O4 163.8(7) . . . . ?
F4 C92 C91 C90 -22.2(12) . . . . ?
O1 C84 C85 C86 -3.2(13) . . . . ?
O8 C94 C108 C96 -23.5(18) . . . . ?
O8 C94 C98 C99 35(2) . . . . ?
O8 C94 C101 F48 -32.1(16) . . . . ?
O8 C94 C101 F50 -161.0(9) . . . . ?
O8 C94 C101 F11 89.6(11) . . . . ?
O8 C94 C102 F45 87(2) . . . . ?
O8 C94 C102 F23 -30.4(18) . . . . ?
O8 C94 C102 F47 -142.0(13) . . . . ?
F6 C92 C91 O4 45.7(10) . . . . ?
F6 C92 C91 C90 -140.3(7) . . . . ?
O2 C86 C85 C84 -5.6(14) . . . . ?
O2 C86 C87 F32 36.8(14) . . . . ?
O2 C86 C87 F40 -168.4(11) . . . . ?
O2 C86 C87 F42 -71.6(11) . . . . ?
O2 C86 C87 F19 -110.9(12) . . . . ?
O2 C86 C87 F39 146.1(9) . . . . ?
O2 C86 C87 F5 8.0(14) . . . . ?
F8 C93 C89 O3 -68.4(10) . . . . ?
F8 C93 C89 C90 110.5(9) . . . . ?
F10 C88 C84 O1 -83.7(8) . . . . ?
F10 C88 C84 C85 93.0(8) . . . . ?
N5 C68 C69 C70 20.6(9) . . . . ?
N5 C68 C69 C71 -160.6(7) . . . . ?
N5 C68 C67 C59 0.5(11) . . . . ?
N5 C61 C62 C63 19.5(10) . . . . ?
N5 C61 C62 C66 -166.3(7) . . . . ?
N5 C61 C60 C59 -3.3(12) . . . . ?
O7 C110 C109 C112 0(3) . . . . ?
O7 C110 C111 F35 -69.0(17) . . . . ?
O7 C110 C111 F9 48.8(18) . . . . ?
O7 C110 C111 F37 173.8(14) . . . . ?
O7 C99 C100 F29 -44.2(19) . . . . ?
O7 C99 C100 F15 74.9(17) . . . . ?
O7 C99 C100 F33 -171.1(13) . . . . ?
F12 C92 C91 O4 -71.5(9) . . . . ?
F12 C92 C91 C90 102.5(8) . . . . ?
O11 C119 C123 F20 -160.1(10) . . . . ?
O11 C119 C123 F22 -44.0(12) . . . . ?
O11 C119 C123 F24 85.5(13) . . . . ?
O11 C119 C120 C121 1.1(14) . . . . ?
F14 C88 C84 O1 35.4(9) . . . . ?
F14 C88 C84 C85 -147.9(7) . . . . ?
N6 C70 C69 C68 180.0(6) . . . . ?
N6 C70 C69 C71 1.2(10) . . . . ?
N6 C73 C72 C71 0.4(12) . . . . ?
F16 C93 C89 O3 50.0(10) . . . . ?
F16 C93 C89 C90 -131.1(8) . . . . ?
N4 C65 C64 C63 1.9(12) . . . . ?
O6 C112 C109 C110 -12(3) . . . . ?
O6 C112 C113 F46 -77.0(18) . . . . ?
O6 C112 C113 F2 159.2(14) . . . . ?
O6 C112 C113 F41 43(2) . . . . ?
O6 C105 C106 F44 88(2) . . . . ?
O6 C105 C106 F21 -20(3) . . . . ?
O6 C105 C106 F43 -166.3(19) . . . . ?
N9 C35 C31 C30 179.3(8) . . . . ?
N9 C35 C31 C32 -4.7(15) . . . . ?
N9 C34 C33 C32 -4(2) . . . . ?
O12 C121 C120 C119 -3.5(16) . . . . ?
O12 C121 C122 F26 74.1(13) . . . . ?
O12 C121 C122 F28 -161.3(10) . . . . ?
O12 C121 C122 F30 -46.3(13) . . . . ?
O12 C121 C122 F3 49.1(14) . . . . ?
O12 C121 C122 F49 -77.4(14) . . . . ?
O12 C121 C122 F25 166.6(11) . . . . ?
C52 C23 C22 C21 2.5(11) . . . . ?
C52 C23 C22 C54 -179.6(8) . . . . ?
C52 C19 C20 C21 0.7(10) . . . . ?
C52 C19 C20 C76 -176.9(7) . . . . ?
N3 C14 C13 C12 -5.4(15) . . . . ?
N1 C83 C4 C5 176.6(7) . . . . ?
N1 C83 C4 C3 2.7(13) . . . . ?
N1 C1 C2 C3 -2.2(18) . . . . ?
O5 C103 C104 C105 4(4) . . . . ?
O5 C103 C107 F27 160.3(16) . . . . ?
O5 C103 C107 F31 -74(2) . . . . ?
O5 C103 C107 F17 41(2) . . . . ?
O5 C96 C97 F52 61.6(15) . . . . ?
O5 C96 C97 F54 -177.0(11) . . . . ?
O5 C96 C97 F7 -60.3(15) . . . . ?
N2 C5 C6 C7 -0.1(11) . . . . ?
N2 C5 C4 C83 9.2(11) . . . . ?
N2 C5 C4 C3 -177.4(9) . . . . ?
N2 C9 C8 C7 0.1(11) . . . . ?
F18 C93 C89 O3 165.1(9) . . . . ?
F18 C93 C89 C90 -15.9(13) . . . . ?
N8 C30 C31 C35 151.8(8) . . . . ?
N8 C30 C31 C32 -24.1(15) . . . . ?
N8 C30 C29 C28 -1.9(13) . . . . ?
N8 C37 C36 C28 -0.5(16) . . . . ?
N8 C37 C38 C42 -158.0(11) . . . . ?
N8 C37 C38 C39 37.1(17) . . . . ?
N8 C37 C38 C43 -11(3) . . . . ?
N7 C42 C38 C37 -175.9(10) . . . . ?
N7 C42 C38 C39 -11.0(19) . . . . ?
N7 C42 C38 C43 31(2) . . . . ?
C35 N9 C34 C33 0.9(16) . . . . ?
C35 C31 C32 C33 1.7(19) . . . . ?
C68 N5 C61 C62 -179.5(6) . . . . ?
C68 N5 C61 C60 1.3(10) . . . . ?
C68 C69 C71 C72 -179.9(7) . . . . ?
C42 N7 C41 C40 -6(2) . . . . ?
C42 N7 C45 C44 37(4) . . . . ?
C42 C38 C39 C40 10(2) . . . . ?
C42 C38 C43 C44 -18(4) . . . . ?
C24 C23 C22 C21 -176.3(7) . . . . ?
C24 C23 C22 C54 1.7(12) . . . . ?
C24 C25 C26 C27 -1.9(15) . . . . ?
C23 C52 C19 C18 -178.8(6) . . . . ?
C23 C52 C19 C20 -1.3(10) . . . . ?
C23 C24 C25 C26 177.5(8) . . . . ?
C23 C24 C51 C50 -175.4(8) . . . . ?
C23 C24 C47 C46 -176.4(17) . . . . ?
C23 C24 C49 C48 -173.0(18) . . . . ?
C23 C22 C21 C20 -3.1(12) . . . . ?
C23 C22 C21 C55 177.9(7) . . . . ?
C18 C19 C20 C21 178.2(6) . . . . ?
C18 C19 C20 C76 0.7(10) . . . . ?
C18 C81 C82 C15 0.3(17) . . . . ?
C18 C77 C78 C15 -7(3) . . . . ?
C18 C79 C80 C15 -6(3) . . . . ?
C19 C52 C23 C24 178.4(6) . . . . ?
C19 C52 C23 C22 -0.3(11) . . . . ?
C19 C18 C17 C16 -175.6(14) . . . . ?
C19 C18 C81 C82 177.6(10) . . . . ?
C19 C18 C77 C78 -179.3(13) . . . . ?
C19 C18 C79 C80 -173.8(18) . . . . ?
C19 C20 C21 C22 1.5(11) . . . . ?
C19 C20 C21 C55 -179.4(7) . . . . ?
C70 N6 C73 C72 -0.4(11) . . . . ?
C70 C69 C71 C72 -1.1(11) . . . . ?
C22 C21 C55 C56 -97.8(9) . . . . ?
C22 C21 C55 C75 84.7(10) . . . . ?
C5 N2 C9 C10 -179.8(6) . . . . ?
C5 N2 C9 C8 -1.6(10) . . . . ?
C5 C4 C3 C2 -174.8(11) . . . . ?
C30 N8 C37 C36 -1.2(16) . . . . ?
C30 N8 C37 C38 179.0(10) . . . . ?
C30 C31 C32 C33 177.6(12) . . . . ?
C20 C21 C55 C56 83.1(10) . . . . ?
C20 C21 C55 C75 -94.4(9) . . . . ?
C61 N5 C68 C69 178.0(6) . . . . ?
C61 N5 C68 C67 0.0(10) . . . . ?
C61 C62 C63 C64 175.3(7) . . . . ?
C61 C62 C66 N4 -172.1(7) . . . . ?
C59 C58 C57 C56 176.5(7) . . . . ?
C59 C58 C74 C75 -176.5(8) . . . . ?
C7 C15 C16 C17 179.9(13) . . . . ?
C7 C15 C82 C81 -178.2(10) . . . . ?
C7 C15 C78 C77 -173.9(13) . . . . ?
C7 C15 C80 C79 -179.7(17) . . . . ?
C21 C55 C56 C57 -171.5(7) . . . . ?
C21 C55 C75 C74 171.8(8) . . . . ?
C27 C28 C29 C30 178.3(8) . . . . ?
C27 C28 C36 C37 -177.1(9) . . . . ?
C27 C50 C51 C24 -2.7(15) . . . . ?
C27 C46 C47 C24 -6(3) . . . . ?
C27 C48 C49 C24 -16(4) . . . . ?
C83 N1 C1 C2 3.7(14) . . . . ?
C83 C4 C3 C2 -1.0(18) . . . . ?
O10 C116 C115 C114 0(3) . . . . ?
O9 C114 C115 C116 -9(3) . . . . ?
C62 C61 C60 C59 177.6(7) . . . . ?
C62 C63 C64 C65 -2.8(12) . . . . ?
C14 N3 C11 C10 -0.8(12) . . . . ?
C14 C13 C12 C10 3.4(14) . . . . ?
C6 C5 C4 C83 -170.5(7) . . . . ?
C6 C5 C4 C3 3.0(13) . . . . ?
C6 C7 C8 C9 1.4(11) . . . . ?
C6 C7 C15 C16 145.9(13) . . . . ?
C6 C7 C15 C82 -35.9(11) . . . . ?
C6 C7 C15 C78 27.6(14) . . . . ?
C6 C7 C15 C80 -173.6(13) . . . . ?
C10 C9 C8 C7 178.2(7) . . . . ?
C88 C84 C85 C86 -179.3(8) . . . . ?
C9 N2 C5 C6 1.6(10) . . . . ?
C9 N2 C5 C4 -178.1(6) . . . . ?
C9 C10 C11 N3 176.5(7) . . . . ?
C9 C10 C12 C13 -177.9(8) . . . . ?
C37 N8 C30 C31 -174.7(9) . . . . ?
C37 N8 C30 C29 2.4(14) . . . . ?
C37 C38 C39 C40 175.3(13) . . . . ?
C37 C38 C43 C44 -168(3) . . . . ?
C55 C75 C74 C58 3.6(14) . . . . ?
C31 C30 C29 C28 175.1(8) . . . . ?
C31 C32 C33 C34 2(2) . . . . ?
C65 N4 C66 C62 -3.4(10) . . . . ?
C8 C7 C6 C5 -1.4(11) . . . . ?
C8 C7 C15 C16 -34.0(16) . . . . ?
C8 C7 C15 C82 144.2(9) . . . . ?
C8 C7 C15 C78 -152.3(11) . . . . ?
C8 C7 C15 C80 6.5(16) . . . . ?
C69 C68 C67 C59 -177.3(7) . . . . ?
C63 C62 C66 N4 2.4(10) . . . . ?
C73 N6 C70 C69 -0.4(9) . . . . ?
C73 C72 C71 C69 0.4(12) . . . . ?
C28 C27 C26 C25 179.8(8) . . . . ?
C28 C27 C50 C51 -177.5(9) . . . . ?
C28 C27 C46 C47 -178.6(16) . . . . ?
C28 C27 C48 C49 -170.7(17) . . . . ?
C15 C7 C6 C5 178.6(7) . . . . ?
C15 C7 C8 C9 -178.7(7) . . . . ?
C15 C16 C17 C18 -4(3) . . . . ?
C58 C59 C60 C61 178.5(7) . . . . ?
C58 C59 C67 C68 -177.1(7) . . . . ?
C58 C57 C56 C55 -3.9(12) . . . . ?
C11 N3 C14 C13 4.0(13) . . . . ?
C11 C10 C9 N2 157.3(7) . . . . ?
C11 C10 C9 C8 -20.9(11) . . . . ?
C11 C10 C12 C13 -0.5(12) . . . . ?
C29 C30 C31 C35 -25.4(13) . . . . ?
C29 C30 C31 C32 158.7(11) . . . . ?
C29 C28 C36 C37 1.0(13) . . . . ?
C60 C61 C62 C63 -161.3(8) . . . . ?
C60 C61 C62 C66 12.9(11) . . . . ?
C60 C59 C58 C57 -144.5(8) . . . . ?
C60 C59 C58 C74 30.6(11) . . . . ?
C60 C59 C67 C68 -2.3(11) . . . . ?
C67 C68 C69 C70 -161.4(7) . . . . ?
C67 C68 C69 C71 17.4(11) . . . . ?
C67 C59 C58 C57 30.1(12) . . . . ?
C67 C59 C58 C74 -154.9(8) . . . . ?
C67 C59 C60 C61 3.7(11) . . . . ?
C4 C5 C6 C7 179.6(7) . . . . ?
C4 C3 C2 C1 1(2) . . . . ?
C91 C90 C89 O3 -0.2(15) . . . . ?
C91 C90 C89 C93 -178.9(8) . . . . ?
C66 N4 C65 C64 1.2(11) . . . . ?
C66 C62 C63 C64 0.8(11) . . . . ?
C36 C37 C38 C42 22.2(18) . . . . ?
C36 C37 C38 C39 -142.7(13) . . . . ?
C36 C37 C38 C43 170(2) . . . . ?
C36 C28 C29 C30 0.1(12) . . . . ?
C76 C20 C21 C22 179.1(7) . . . . ?
C76 C20 C21 C55 -1.8(11) . . . . ?
C12 C10 C9 N2 -25.3(10) . . . . ?
C12 C10 C9 C8 156.5(8) . . . . ?
C12 C10 C11 N3 -1.0(12) . . . . ?
C57 C58 C74 C75 -1.2(13) . . . . ?
C56 C55 C75 C74 -5.9(13) . . . . ?
C89 C90 C91 O4 -1.5(14) . . . . ?
C89 C90 C91 C92 -174.5(8) . . . . ?
C75 C55 C56 C57 6.1(12) . . . . ?
C74 C58 C57 C56 1.3(12) . . . . ?
C1 N1 C83 C4 -4.1(11) . . . . ?
C53 C52 C23 C24 3.1(11) . . . . ?
C53 C52 C23 C22 -175.6(8) . . . . ?
C53 C52 C19 C18 -3.4(11) . . . . ?
C53 C52 C19 C20 174.2(8) . . . . ?
C85 C86 C87 F32 -146.3(10) . . . . ?
C85 C86 C87 F40 8.4(16) . . . . ?
C85 C86 C87 F42 105.2(11) . . . . ?
C85 C86 C87 F19 65.9(14) . . . . ?
C85 C86 C87 F39 -37.1(13) . . . . ?
C85 C86 C87 F5 -175.2(10) . . . . ?
C128 C127 C126 C125 0.1(15) . . . . ?
C128 C129 C130 C125 -0.1(16) . . . . ?
C38 C37 C36 C28 179.2(11) . . . . ?
C54 C22 C21 C20 178.9(8) . . . . ?
C54 C22 C21 C55 -0.2(12) . . . . ?
C34 N9 C35 C31 3.4(13) . . . . ?
C127 C128 C129 C130 0.2(13) . . . . ?
C127 C126 C125 C130 0.0(16) . . . . ?
C127 C126 C125 C124 174.9(13) . . . . ?
C123 C119 C120 C121 179.0(9) . . . . ?
C129 C128 C127 C126 -0.2(14) . . . . ?
C129 C130 C125 C126 0.0(17) . . . . ?
C129 C130 C125 C124 -174.9(12) . . . . ?
C120 C119 C123 F20 21.8(15) . . . . ?
C120 C119 C123 F22 137.9(11) . . . . ?
C120 C119 C123 F24 -92.7(12) . . . . ?
C120 C121 C122 F26 -106.2(13) . . . . ?
C120 C121 C122 F28 18.4(14) . . . . ?
C120 C121 C122 F30 133.3(11) . . . . ?
C120 C121 C122 F3 -131.2(12) . . . . ?
C120 C121 C122 F49 102.2(14) . . . . ?
C120 C121 C122 F25 -13.7(14) . . . . ?
C25 C24 C23 C52 59.7(10) . . . . ?
C25 C24 C23 C22 -121.6(8) . . . . ?
C25 C24 C51 C50 2.6(13) . . . . ?
C16 C15 C82 C81 0.1(18) . . . . ?
F34 C118 C114 O9 -34(3) . . . . ?
F34 C118 C114 C115 140.6(18) . . . . ?
F36 C118 C114 O9 72(2) . . . . ?
F36 C118 C114 C115 -113.8(19) . . . . ?
C17 C18 C19 C52 -60.9(13) . . . . ?
C17 C18 C19 C20 121.6(12) . . . . ?
C17 C18 C81 C82 -2.5(16) . . . . ?
C26 C27 C28 C29 -50.4(12) . . . . ?
C26 C27 C28 C36 127.7(9) . . . . ?
C26 C27 C50 C51 0.5(14) . . . . ?
C50 C27 C28 C29 127.6(9) . . . . ?
C50 C27 C28 C36 -54.4(11) . . . . ?
C50 C27 C26 C25 1.8(13) . . . . ?
C94 C108 C96 O5 -2(2) . . . . ?
C94 C108 C96 C97 -171.8(13) . . . . ?
C94 C98 C99 O7 -27(2) . . . . ?
C94 C98 C99 C100 163.7(14) . . . . ?
C122 C121 C120 C119 177.0(9) . . . . ?
C81 C18 C19 C52 119.0(8) . . . . ?
C81 C18 C19 C20 -58.6(9) . . . . ?
C81 C18 C17 C16 5(2) . . . . ?
C51 C24 C23 C52 -122.4(8) . . . . ?
C51 C24 C23 C22 56.3(10) . . . . ?
C51 C24 C25 C26 -0.4(13) . . . . ?
C82 C15 C16 C17 2(2) . . . . ?
C39 C40 C41 N7 6(3) . . . . ?
C41 N7 C42 C38 8.3(16) . . . . ?
C41 C40 C39 C38 -8(2) . . . . ?
C108 C94 C102 F45 -130.4(15) . . . . ?
C108 C94 C102 F23 112.3(11) . . . . ?
C108 C94 C102 F47 0.8(14) . . . . ?
C108 C96 C97 F52 -126.8(13) . . . . ?
C108 C96 C97 F54 -5.4(18) . . . . ?
C108 C96 C97 F7 111.4(14) . . . . ?
C118 C114 C115 C116 177.0(18) . . . . ?
F38 C118 C114 O9 -169.1(17) . . . . ?
F38 C118 C114 C115 5(3) . . . . ?
C77 C18 C19 C52 58.9(13) . . . . ?
C77 C18 C19 C20 -118.6(12) . . . . ?
C77 C18 C79 C80 25(3) . . . . ?
C78 C15 C80 C79 -18(3) . . . . ?
C87 C86 C85 C84 178.1(9) . . . . ?
C79 C18 C19 C52 -100.1(14) . . . . ?
C79 C18 C19 C20 82.3(15) . . . . ?
C79 C18 C77 C78 -19(2) . . . . ?
C80 C15 C78 C77 25(2) . . . . ?
C135 C134 C133 C132 0.0 . . . . ?
C134 C135 C136 C131 0.0 . . . . ?
C134 C133 C132 C131 0.0 . . . . ?
C133 C132 C131 C136 0.0 . . . . ?
C132 C131 C136 C135 0.0 . . . . ?
C136 C135 C134 C133 0.0 . . . . ?
C154 C159 C157 C155 0.0 . . . . ?
C154 C159 C157 C158 -175(2) . . . . ?
C159 C154 C95 C156 0.0 . . . . ?
C159 C157 C155 C156 0.0 . . . . ?
C157 C155 C156 C95 0.0 . . . . ?
C155 C156 C95 C154 0.0 . . . . ?
C95 C154 C159 C157 0.0 . . . . ?
C158 C157 C155 C156 175(3) . . . . ?
C150 C149 C148 C147 0.0 . . . . ?
C149 C150 C151 C146 0.0 . . . . ?
C149 C148 C147 C146 0.0 . . . . ?
C148 C147 C146 C151 0.0 . . . . ?
C147 C146 C151 C150 0.0 . . . . ?
C151 C150 C149 C148 0.0 . . . . ?
C151 C150 C149 C152 -179(3) . . . . ?
C143 C142 C141 C140 0.0 . . . . ?
C142 C143 C144 C139 0.0 . . . . ?
C142 C141 C140 C139 0.0 . . . . ?
C141 C140 C139 C144 0.0 . . . . ?
C141 C140 C139 C138 178(2) . . . . ?
C140 C139 C144 C143 0.0 . . . . ?
C144 C143 C142 C141 0.0 . . . . ?
C138 C139 C144 C143 -178(3) . . . . ?
C98 C94 C101 F48 -157.0(12) . . . . ?
C98 C94 C101 F50 74.0(12) . . . . ?
C98 C94 C101 F11 -35.3(13) . . . . ?
C98 C99 C100 F29 125.2(16) . . . . ?
C98 C99 C100 F15 -115.7(17) . . . . ?
C98 C99 C100 F33 -2(2) . . . . ?
C103 C104 C105 O6 -17(4) . . . . ?
C103 C104 C105 C106 166(2) . . . . ?
C104 C103 C107 F27 -27(2) . . . . ?
C104 C103 C107 F31 98.8(19) . . . . ?
C104 C103 C107 F17 -146.1(18) . . . . ?
C104 C105 C106 F44 -94(3) . . . . ?
C104 C105 C106 F21 157(2) . . . . ?
C104 C105 C106 F43 11(3) . . . . ?
C46 C27 C28 C29 59.4(16) . . . . ?
C46 C27 C28 C36 -122.6(15) . . . . ?
C46 C27 C48 C49 17(3) . . . . ?
C47 C24 C23 C52 -50.0(14) . . . . ?
C47 C24 C23 C22 128.7(12) . . . . ?
C47 C24 C49 C48 5(3) . . . . ?
C48 C27 C28 C29 -113.5(15) . . . . ?
C48 C27 C28 C36 64.5(17) . . . . ?
C48 C27 C46 C47 -6(3) . . . . ?
C49 C24 C23 C52 127.3(15) . . . . ?
C49 C24 C23 C22 -54.0(16) . . . . ?
C49 C24 C47 C46 6(3) . . . . ?
C101 C94 C98 C99 160.7(15) . . . . ?
C107 C103 C104 C105 -169(2) . . . . ?
C109 C110 C111 F35 111.2(16) . . . . ?
C109 C110 C111 F9 -131.0(16) . . . . ?
C109 C110 C111 F37 -6(2) . . . . ?
C109 C112 C113 F46 92.6(19) . . . . ?
C109 C112 C113 F2 -31(2) . . . . ?
C109 C112 C113 F41 -147.2(16) . . . . ?
C113 C112 C109 C110 179.3(17) . . . . ?
C111 C110 C109 C112 -179.8(16) . . . . ?
C102 C94 C108 C96 -173.3(13) . . . . ?
C43 C44 C45 N7 -24(6) . . . . ?
C45 N7 C42 C38 -47(3) . . . . ?
C45 C44 C43 C38 18(7) . . . . ?
C152 C149 C148 C147 179(3) . . . . ?
C137 C135 C134 C133 -178(4) . . . . ?
C137 C135 C136 C131 178(3) . . . . ?
C117 C116 C115 C114 -177.6(16) . . . . ?
F51 C117 C116 O10 73.1(15) . . . . ?
F51 C117 C116 C115 -108.9(17) . . . . ?
F13 C117 C116 O10 -49.3(16) . . . . ?
F13 C117 C116 C115 128.8(16) . . . . ?
F53 C117 C116 O10 -168.7(12) . . . . ?
F53 C117 C116 C115 9(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 349.3 60.7 '1.2 toluene'
2 0.069 0.204 0.189 8.5 0.4 ?
3 0.231 0.777 0.990 13.9 0.0 ?
4 0.500 0.500 0.000 349.3 60.6 '1.2 toluene'
5 0.269 0.277 0.510 13.9 0.0 ?
6 0.431 0.704 0.311 8.5 0.4 ?
7 0.569 0.296 0.689 8.5 0.4 ?
8 0.731 0.723 0.490 13.9 0.0 ?
9 0.769 0.223 0.010 13.9 0.0 ?
10 0.931 0.796 0.811 8.5 0.4 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
