# Electronic Supplementary Material (ESI) for Chemical Science.
# 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. 
# 
#######################################################################

data_Kno-TS585
_database_code_depnum_ccdc_archive 'CCDC 2209872'
loop_
_audit_author_name
_audit_author_address
'Olga Kataeva'
;A E Arbuzov Institute of Organic and Physical Chemistry
Russia
;
_audit_update_record             
;
2022-09-27 deposited with the CCDC.	2022-12-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
1,1',2,2'-Tetramethyl-9H,9'H-[4,4'-bicarbazole]-3,3'-diol
_chemical_name_common            'Sorazolon E2'
_chemical_melting_point          '> 573 K'
_chemical_formula_moiety         'C28 H24 N2 O2, C1 H4 O1'
_chemical_formula_sum            'C29 H28 N2 O3'
_chemical_formula_weight         452.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.7151(3)
_cell_length_b                   9.8582(3)
_cell_length_c                   14.9790(4)
_cell_angle_alpha                109.0170(10)
_cell_angle_beta                 94.5960(10)
_cell_angle_gamma                107.7110(10)
_cell_volume                     1135.83(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9896
_cell_measurement_theta_min      2.64
_cell_measurement_theta_max      28.28

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_F_000             480
_exptl_transmission_factor_min   0.6255
_exptl_transmission_factor_max   0.8621
_exptl_crystal_size_max          0.491
_exptl_crystal_size_mid          0.379
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.086
_shelx_estimated_absorpt_T_min   0.959
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
'SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus X-ray tube'
_diffrn_measurement_device_type  'Bruker AXS D8 Venture'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            58937
_diffrn_reflns_av_unetI/netI     0.0606
_diffrn_reflns_av_R_equivalents  0.0936
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.638
_diffrn_reflns_theta_max         28.327
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5640
_reflns_number_gt                4896
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0930P)²+0.4450P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5640
_refine_ls_number_parameters     332
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0573
_refine_ls_wR_factor_ref         0.1624
_refine_ls_wR_factor_gt          0.1551
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.61647(15) 0.49287(15) 0.32092(9) 0.0224(3) Uani 1 1 d . . . . .
C2 C 0.75895(16) 0.61849(15) 0.36702(9) 0.0264(3) Uani 1 1 d . . . . .
C3 C 0.84663(16) 0.64890(16) 0.45885(10) 0.0271(3) Uani 1 1 d . . . . .
C4 C 0.79039(16) 0.55006(15) 0.50752(9) 0.0243(3) Uani 1 1 d . . . . .
C5 C 0.64686(16) 0.42318(15) 0.46116(9) 0.0225(3) Uani 1 1 d . . . . .
N6 N 0.56857(15) 0.30723(14) 0.49358(8) 0.0269(3) Uani 1 1 d . . . . .
H6 H 0.582(2) 0.319(2) 0.5577(15) 0.037(5) Uiso 1 1 d . . . . .
C7 C 0.43321(17) 0.20325(16) 0.42374(10) 0.0278(3) Uani 1 1 d . . . . .
C8 C 0.3195(2) 0.06811(18) 0.42337(11) 0.0378(4) Uani 1 1 d . . . . .
H8A H 0.325705 0.038104 0.477338 0.045 Uiso 1 1 calc R U . . .
C9 C 0.1973(2) -0.0210(2) 0.34183(12) 0.0421(4) Uani 1 1 d . . . . .
H9A H 0.119375 -0.114000 0.339800 0.051 Uiso 1 1 calc R U . . .
C10 C 0.18611(19) 0.02326(18) 0.26234(11) 0.0355(3) Uani 1 1 d . . . . .
H10A H 0.100324 -0.039492 0.207672 0.043 Uiso 1 1 calc R U . . .
C11 C 0.29895(16) 0.15775(16) 0.26247(10) 0.0274(3) Uani 1 1 d . . . . .
H11A H 0.291053 0.187121 0.208329 0.033 Uiso 1 1 calc R U . . .
C12 C 0.42478(16) 0.24955(15) 0.34378(9) 0.0237(3) Uani 1 1 d . . . . .
C13 C 0.56158(15) 0.39175(14) 0.36876(9) 0.0215(3) Uani 1 1 d . . . . .
C14 C 0.52578(15) 0.46466(15) 0.22402(9) 0.0229(3) Uani 1 1 d . . . . .
C15 C 0.41135(16) 0.53396(15) 0.21363(9) 0.0249(3) Uani 1 1 d . . . . .
C16 C 0.30715(17) 0.49288(16) 0.12430(10) 0.0276(3) Uani 1 1 d . . . . .
C17 C 0.32600(17) 0.38772(16) 0.04081(9) 0.0273(3) Uani 1 1 d . . . . .
C18 C 0.44934(16) 0.32691(16) 0.05016(9) 0.0259(3) Uani 1 1 d . . . . .
N19 N 0.49684(16) 0.22702(15) -0.02079(9) 0.0321(3) Uani 1 1 d . . . . .
H19 H 0.461(3) 0.194(3) -0.0850(17) 0.052(6) Uiso 1 1 d . . . . .
C20 C 0.62262(19) 0.19632(18) 0.02093(10) 0.0325(3) Uani 1 1 d . . . . .
C21 C 0.7065(2) 0.1019(2) -0.02298(13) 0.0458(4) Uani 1 1 d . . . . .
H21A H 0.679746 0.046068 -0.090542 0.055 Uiso 1 1 calc R U . . .
C22 C 0.8302(3) 0.0922(3) 0.03536(15) 0.0543(5) Uani 1 1 d . . . . .
H22A H 0.888858 0.027559 0.007186 0.065 Uiso 1 1 calc R U . . .
C23 C 0.8719(2) 0.1746(3) 0.13452(14) 0.0490(4) Uani 1 1 d . . . . .
H23A H 0.959704 0.167195 0.172302 0.059 Uiso 1 1 calc R U . . .
C24 C 0.78637(19) 0.2671(2) 0.17846(11) 0.0361(3) Uani 1 1 d . . . . .
H24A H 0.814031 0.322314 0.246095 0.043 Uiso 1 1 calc R U . . .
C25 C 0.65860(17) 0.27763(16) 0.12141(10) 0.0277(3) Uani 1 1 d . . . . .
C26 C 0.54659(16) 0.36131(15) 0.14024(9) 0.0242(3) Uani 1 1 d . . . . .
O27 O 0.82274(15) 0.72025(13) 0.32247(8) 0.0401(3) Uani 1 1 d . . . . .
H27 H 0.759(3) 0.678(3) 0.2635(18) 0.059(6) Uiso 1 1 d . . . . .
C28 C 1.00229(19) 0.78705(19) 0.50233(12) 0.0389(4) Uani 1 1 d . . . . .
H28A H 1.001962 0.861387 0.472057 0.058 Uiso 1 1 calc R U . . .
H28B H 1.097585 0.755346 0.491464 0.058 Uiso 1 1 calc R U . . .
H28C H 1.008440 0.834166 0.571730 0.058 Uiso 1 1 calc R U . . .
C29 C 0.88090(18) 0.57574(18) 0.60500(10) 0.0310(3) Uani 1 1 d . . . . .
H29A H 0.887833 0.675269 0.651235 0.047 Uiso 1 1 calc R U . . .
H29B H 0.991968 0.574261 0.600426 0.047 Uiso 1 1 calc R U . . .
H29C H 0.821757 0.494381 0.626733 0.047 Uiso 1 1 calc R U . . .
O30 O 0.39749(13) 0.64440(12) 0.29547(7) 0.0308(2) Uani 1 1 d . . . . .
H30 H 0.416(3) 0.737(3) 0.2842(18) 0.062(7) Uiso 1 1 d . . . . .
C31 C 0.1740(2) 0.5605(2) 0.12084(12) 0.0378(3) Uani 1 1 d . . . . .
H31A H 0.162421 0.612291 0.186597 0.057 Uiso 1 1 calc R U . . .
H31B H 0.069688 0.478498 0.084803 0.057 Uiso 1 1 calc R U . . .
H31C H 0.203259 0.634461 0.088889 0.057 Uiso 1 1 calc R U . . .
C32 C 0.2196(2) 0.3407(2) -0.05636(11) 0.0384(4) Uani 1 1 d . . . . .
H32A H 0.232507 0.431294 -0.072977 0.058 Uiso 1 1 calc R U . . .
H32B H 0.104345 0.293063 -0.054062 0.058 Uiso 1 1 calc R U . . .
H32C H 0.252977 0.267239 -0.105158 0.058 Uiso 1 1 calc R U . . .
O33 O 0.50989(16) 0.89973(14) 0.24209(9) 0.0427(3) Uani 1 1 d . . . . .
H33 H 0.436(4) 0.956(3) 0.252(2) 0.091(10) Uiso 1 1 d . . . . .
C34 C 0.6643(2) 0.9968(2) 0.30509(13) 0.0450(4) Uani 1 1 d . . . . .
H34A H 0.697456 1.096779 0.298379 0.067 Uiso 1 1 calc R U . . .
H34B H 0.747531 0.949935 0.288266 0.067 Uiso 1 1 calc R U . . .
H34C H 0.653896 1.010371 0.371828 0.067 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
C1 C2 1.3864(18) . ?
C1 C13 1.4024(17) . ?
C1 C14 1.4927(16) . ?
C2 O27 1.3846(16) . ?
C2 C3 1.4104(18) . ?
C3 C4 1.3966(19) . ?
C3 C28 1.5085(19) . ?
C4 C5 1.3979(18) . ?
C4 C29 1.5071(17) . ?
C5 N6 1.3958(16) . ?
C5 C13 1.4070(16) . ?
N6 C7 1.3800(18) . ?
N6 H6 0.92(2) . ?
C7 C8 1.396(2) . ?
C7 C12 1.4181(18) . ?
C8 C9 1.386(2) . ?
C8 H8A 0.9500 . ?
C9 C10 1.401(2) . ?
C9 H9A 0.9500 . ?
C10 C11 1.389(2) . ?
C10 H10A 0.9500 . ?
C11 C12 1.4031(18) . ?
C11 H11A 0.9500 . ?
C12 C13 1.4479(17) . ?
C14 C15 1.3944(18) . ?
C14 C26 1.4005(18) . ?
C15 O30 1.3917(16) . ?
C15 C16 1.4169(17) . ?
C16 C17 1.399(2) . ?
C16 C31 1.509(2) . ?
C17 C18 1.3989(19) . ?
C17 C32 1.5084(18) . ?
C18 N19 1.3809(19) . ?
C18 C26 1.4134(17) . ?
N19 C20 1.3781(19) . ?
N19 H19 0.90(2) . ?
C20 C21 1.388(2) . ?
C20 C25 1.4111(19) . ?
C21 C22 1.379(3) . ?
C21 H21A 0.9500 . ?
C22 C23 1.395(3) . ?
C22 H22A 0.9500 . ?
C23 C24 1.386(2) . ?
C23 H23A 0.9500 . ?
C24 C25 1.3990(19) . ?
C24 H24A 0.9500 . ?
C25 C26 1.4475(19) . ?
O27 H27 0.90(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
O30 H30 0.95(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
O33 C34 1.429(2) . ?
O33 H33 0.96(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C13 117.13(11) . . ?
C2 C1 C14 121.75(11) . . ?
C13 C1 C14 121.12(11) . . ?
O27 C2 C1 120.09(12) . . ?
O27 C2 C3 116.82(12) . . ?
C1 C2 C3 123.08(12) . . ?
C4 C3 C2 119.91(12) . . ?
C4 C3 C28 120.91(12) . . ?
C2 C3 C28 119.17(13) . . ?
C3 C4 C5 117.15(11) . . ?
C3 C4 C29 122.06(12) . . ?
C5 C4 C29 120.78(12) . . ?
N6 C5 C4 128.01(11) . . ?
N6 C5 C13 109.23(11) . . ?
C4 C5 C13 122.72(12) . . ?
C7 N6 C5 108.37(10) . . ?
C7 N6 H6 124.6(12) . . ?
C5 N6 H6 123.4(12) . . ?
N6 C7 C8 129.07(13) . . ?
N6 C7 C12 109.36(12) . . ?
C8 C7 C12 121.53(13) . . ?
C9 C8 C7 117.95(14) . . ?
C9 C8 H8A 121.0 . . ?
C7 C8 H8A 121.0 . . ?
C8 C9 C10 121.40(14) . . ?
C8 C9 H9A 119.3 . . ?
C10 C9 H9A 119.3 . . ?
C11 C10 C9 120.81(14) . . ?
C11 C10 H10A 119.6 . . ?
C9 C10 H10A 119.6 . . ?
C10 C11 C12 119.00(13) . . ?
C10 C11 H11A 120.5 . . ?
C12 C11 H11A 120.5 . . ?
C11 C12 C7 119.30(12) . . ?
C11 C12 C13 134.35(12) . . ?
C7 C12 C13 106.35(11) . . ?
C1 C13 C5 119.97(11) . . ?
C1 C13 C12 133.35(11) . . ?
C5 C13 C12 106.68(11) . . ?
C15 C14 C26 117.40(11) . . ?
C15 C14 C1 121.49(12) . . ?
C26 C14 C1 121.04(11) . . ?
O30 C15 C14 117.89(11) . . ?
O30 C15 C16 119.56(12) . . ?
C14 C15 C16 122.52(13) . . ?
C17 C16 C15 119.87(12) . . ?
C17 C16 C31 120.69(12) . . ?
C15 C16 C31 119.42(13) . . ?
C18 C17 C16 117.40(12) . . ?
C18 C17 C32 120.38(13) . . ?
C16 C17 C32 122.21(13) . . ?
N19 C18 C17 128.71(12) . . ?
N19 C18 C26 108.76(12) . . ?
C17 C18 C26 122.52(13) . . ?
C20 N19 C18 109.10(11) . . ?
C20 N19 H19 123.8(14) . . ?
C18 N19 H19 126.8(14) . . ?
N19 C20 C21 128.71(14) . . ?
N19 C20 C25 109.23(13) . . ?
C21 C20 C25 122.06(14) . . ?
C22 C21 C20 117.35(16) . . ?
C22 C21 H21A 121.3 . . ?
C20 C21 H21A 121.3 . . ?
C21 C22 C23 121.94(17) . . ?
C21 C22 H22A 119.0 . . ?
C23 C22 H22A 119.0 . . ?
C24 C23 C22 120.63(16) . . ?
C24 C23 H23A 119.7 . . ?
C22 C23 H23A 119.7 . . ?
C23 C24 C25 118.80(15) . . ?
C23 C24 H24A 120.6 . . ?
C25 C24 H24A 120.6 . . ?
C24 C25 C20 119.18(14) . . ?
C24 C25 C26 134.55(13) . . ?
C20 C25 C26 106.25(12) . . ?
C14 C26 C18 119.97(12) . . ?
C14 C26 C25 133.32(12) . . ?
C18 C26 C25 106.66(11) . . ?
C2 O27 H27 104.5(15) . . ?
C3 C28 H28A 109.5 . . ?
C3 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C3 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C4 C29 H29A 109.5 . . ?
C4 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C4 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C15 O30 H30 108.8(15) . . ?
C16 C31 H31A 109.5 . . ?
C16 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C16 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C17 C32 H32A 109.5 . . ?
C17 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C17 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 O33 H33 107.9(18) . . ?
O33 C34 H34A 109.5 . . ?
O33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
O33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C13 C1 C2 O27 177.98(12) . . . . ?
C14 C1 C2 O27 -1.3(2) . . . . ?
C13 C1 C2 C3 -1.2(2) . . . . ?
C14 C1 C2 C3 179.48(12) . . . . ?
O27 C2 C3 C4 -179.27(13) . . . . ?
C1 C2 C3 C4 0.0(2) . . . . ?
O27 C2 C3 C28 -0.4(2) . . . . ?
C1 C2 C3 C28 178.86(14) . . . . ?
C2 C3 C4 C5 0.1(2) . . . . ?
C28 C3 C4 C5 -178.77(13) . . . . ?
C2 C3 C4 C29 178.95(13) . . . . ?
C28 C3 C4 C29 0.1(2) . . . . ?
C3 C4 C5 N6 178.59(13) . . . . ?
C29 C4 C5 N6 -0.3(2) . . . . ?
C3 C4 C5 C13 1.1(2) . . . . ?
C29 C4 C5 C13 -177.72(12) . . . . ?
C4 C5 N6 C7 -178.53(13) . . . . ?
C13 C5 N6 C7 -0.79(15) . . . . ?
C5 N6 C7 C8 178.99(15) . . . . ?
C5 N6 C7 C12 1.36(16) . . . . ?
N6 C7 C8 C9 -177.11(16) . . . . ?
C12 C7 C8 C9 0.3(2) . . . . ?
C7 C8 C9 C10 -0.7(3) . . . . ?
C8 C9 C10 C11 0.7(3) . . . . ?
C9 C10 C11 C12 -0.2(2) . . . . ?
C10 C11 C12 C7 -0.3(2) . . . . ?
C10 C11 C12 C13 178.97(15) . . . . ?
N6 C7 C12 C11 178.06(12) . . . . ?
C8 C7 C12 C11 0.2(2) . . . . ?
N6 C7 C12 C13 -1.37(15) . . . . ?
C8 C7 C12 C13 -179.22(14) . . . . ?
C2 C1 C13 C5 2.40(19) . . . . ?
C14 C1 C13 C5 -178.30(11) . . . . ?
C2 C1 C13 C12 -177.96(14) . . . . ?
C14 C1 C13 C12 1.3(2) . . . . ?
N6 C5 C13 C1 179.66(11) . . . . ?
C4 C5 C13 C1 -2.5(2) . . . . ?
N6 C5 C13 C12 -0.06(14) . . . . ?
C4 C5 C13 C12 177.82(12) . . . . ?
C11 C12 C13 C1 1.9(3) . . . . ?
C7 C12 C13 C1 -178.81(14) . . . . ?
C11 C12 C13 C5 -178.45(15) . . . . ?
C7 C12 C13 C5 0.87(14) . . . . ?
C2 C1 C14 C15 -84.73(17) . . . . ?
C13 C1 C14 C15 96.00(16) . . . . ?
C2 C1 C14 C26 98.51(16) . . . . ?
C13 C1 C14 C26 -80.76(16) . . . . ?
C26 C14 C15 O30 -175.81(11) . . . . ?
C1 C14 C15 O30 7.32(18) . . . . ?
C26 C14 C15 C16 6.03(19) . . . . ?
C1 C14 C15 C16 -170.84(12) . . . . ?
O30 C15 C16 C17 176.75(12) . . . . ?
C14 C15 C16 C17 -5.1(2) . . . . ?
O30 C15 C16 C31 -4.8(2) . . . . ?
C14 C15 C16 C31 173.37(13) . . . . ?
C15 C16 C17 C18 0.2(2) . . . . ?
C31 C16 C17 C18 -178.31(13) . . . . ?
C15 C16 C17 C32 -179.48(13) . . . . ?
C31 C16 C17 C32 2.0(2) . . . . ?
C16 C17 C18 N19 -177.20(13) . . . . ?
C32 C17 C18 N19 2.5(2) . . . . ?
C16 C17 C18 C26 3.6(2) . . . . ?
C32 C17 C18 C26 -176.71(13) . . . . ?
C17 C18 N19 C20 -179.48(14) . . . . ?
C26 C18 N19 C20 -0.22(16) . . . . ?
C18 N19 C20 C21 179.66(17) . . . . ?
C18 N19 C20 C25 0.02(17) . . . . ?
N19 C20 C21 C22 179.13(18) . . . . ?
C25 C20 C21 C22 -1.3(3) . . . . ?
C20 C21 C22 C23 -0.6(3) . . . . ?
C21 C22 C23 C24 1.6(4) . . . . ?
C22 C23 C24 C25 -0.7(3) . . . . ?
C23 C24 C25 C20 -1.2(2) . . . . ?
C23 C24 C25 C26 -178.91(17) . . . . ?
N19 C20 C25 C24 -178.16(14) . . . . ?
C21 C20 C25 C24 2.2(2) . . . . ?
N19 C20 C25 C26 0.18(17) . . . . ?
C21 C20 C25 C26 -179.49(15) . . . . ?
C15 C14 C26 C18 -2.16(19) . . . . ?
C1 C14 C26 C18 174.72(11) . . . . ?
C15 C14 C26 C25 174.80(14) . . . . ?
C1 C14 C26 C25 -8.3(2) . . . . ?
N19 C18 C26 C14 178.02(12) . . . . ?
C17 C18 C26 C14 -2.7(2) . . . . ?
N19 C18 C26 C25 0.33(15) . . . . ?
C17 C18 C26 C25 179.64(13) . . . . ?
C24 C25 C26 C14 0.4(3) . . . . ?
C20 C25 C26 C14 -177.56(14) . . . . ?
C24 C25 C26 C18 177.65(16) . . . . ?
C20 C25 C26 C18 -0.31(15) . . . . ?

_refine_diff_density_max         0.570
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.104



####################################################################### 
# 
# 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_kno-ts161
_database_code_depnum_ccdc_archive 'CCDC 2209883'
loop_
_audit_author_name
_audit_author_address
'Olga Kataeva'
;A E Arbuzov Institute of Organic and Physical Chemistry
Russia
;
_audit_update_record             
;
2022-09-27 deposited with the CCDC.	2022-12-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        
μ-Oxo-bis[(octacosafluoro-meso-tetraphenylporphyrinato)iron(III)]
_chemical_name_common            ?
_chemical_melting_point          '> 573 K'
_chemical_formula_moiety         '(C88 F56 Fe2 N8 O) , 2(H2 O)'
_chemical_formula_sum            'C88 H4 F56 Fe2 N8 O3'
_chemical_formula_weight         2396.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           130
_space_group_name_H-M_alt        'P 4/n c c'
_space_group_name_Hall           '-P 4a 2ac'

_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.
;

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

_cell_length_a                   29.489(7)
_cell_length_b                   29.489
_cell_length_c                   20.678(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     17982(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9787
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      27.30

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.771
_exptl_crystal_F_000             9344
_exptl_transmission_factor_min   0.4291
_exptl_transmission_factor_max   0.4915
_exptl_crystal_size_max          0.291
_exptl_crystal_size_mid          0.274
_exptl_crystal_size_min          0.255
_exptl_absorpt_coefficient_mu    0.495
_shelx_estimated_absorpt_T_min   0.869
_shelx_estimated_absorpt_T_max   0.884
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
'SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus X-ray tube'
_diffrn_measurement_device_type  'Bruker AXS D8Venture'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            116202
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.087
_diffrn_reflns_theta_max         26.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9318
_reflns_number_gt                7053
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'APEX3 v2018.7-2'
_computing_data_reduction        'SAINT NT v6.0 (Bruker AXS, 2003)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Mercury CSD 4.1.0'
_computing_publication_material  'enCIFer Version 1.7.1'
_refine_special_details          
;
The crystal contains channels filled with disordered water molecules - 
approximately 8 water molecules per unit cell. Hydrogen atoms were 
not located from the difference Fourier map due to disorder.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0819P)²+17.2882P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9318
_refine_ls_number_parameters     716
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0461
_refine_ls_wR_factor_ref         0.1568
_refine_ls_wR_factor_gt          0.1364
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Fe1 Fe 0.45803(2) 0.52000(2) 0.33325(2) 0.02780(12) Uani 1 1 d . . . . .
O1 O 0.46963(6) 0.53037(6) 0.250000 0.0310(6) Uani 1 2 d S T P . .
N1 N 0.51725(8) 0.53914(8) 0.38285(12) 0.0322(5) Uani 1 1 d . . . . .
N2 N 0.43023(8) 0.58094(8) 0.36709(11) 0.0306(5) Uani 1 1 d . . . . .
N3 N 0.39143(8) 0.49393(8) 0.33710(11) 0.0314(5) Uani 1 1 d . . . . .
N4 N 0.47923(8) 0.45290(8) 0.34794(12) 0.0310(5) Uani 1 1 d . . . . .
C1 C 0.55504(10) 0.51217(10) 0.39333(15) 0.0356(6) Uani 1 1 d . . . . .
C2 C 0.55916(10) 0.46648(10) 0.37850(14) 0.0335(6) Uani 1 1 d . . . . .
C3 C 0.52364(10) 0.43934(10) 0.35603(14) 0.0324(6) Uani 1 1 d . . . . .
C4 C 0.45481(10) 0.41469(10) 0.33134(13) 0.0326(6) Uani 1 1 d . . . . .
C5 C 0.40812(10) 0.41266(10) 0.32155(14) 0.0344(6) Uani 1 1 d . . . . .
C6 C 0.37896(10) 0.44958(10) 0.32593(15) 0.0340(6) Uani 1 1 d . . . . .
C7 C 0.35191(10) 0.51921(10) 0.33774(14) 0.0329(6) Uani 1 1 d . . . . .
C8 C 0.34870(10) 0.56576(10) 0.34877(14) 0.0326(6) Uani 1 1 d . . . . .
C9 C 0.38541(10) 0.59403(10) 0.36233(13) 0.0313(6) Uani 1 1 d . . . . .
C10 C 0.45450(10) 0.61863(10) 0.38522(14) 0.0327(6) Uani 1 1 d . . . . .
C11 C 0.50034(10) 0.62016(10) 0.40159(14) 0.0344(6) Uani 1 1 d . . . . .
C12 C 0.52856(10) 0.58239(10) 0.40300(14) 0.0350(6) Uani 1 1 d . . . . .
C13 C 0.57434(11) 0.58192(11) 0.42706(17) 0.0436(7) Uani 1 1 d . . . . .
C14 C 0.59006(11) 0.53961(11) 0.42159(18) 0.0453(8) Uani 1 1 d . . . . .
C15 C 0.52661(10) 0.39178(10) 0.34160(14) 0.0352(6) Uani 1 1 d . . . . .
C16 C 0.48532(10) 0.37672(10) 0.32745(14) 0.0340(6) Uani 1 1 d . . . . .
C17 C 0.33036(10) 0.44759(11) 0.31954(16) 0.0390(7) Uani 1 1 d . . . . .
C18 C 0.31418(10) 0.48956(11) 0.32599(15) 0.0370(7) Uani 1 1 d . . . . .
C19 C 0.38237(10) 0.64169(10) 0.37662(14) 0.0351(6) Uani 1 1 d . . . . .
C20 C 0.42409(10) 0.65656(10) 0.38994(15) 0.0353(6) Uani 1 1 d . . . . .
C21 C 0.60457(10) 0.44473(10) 0.38849(14) 0.0336(6) Uani 1 1 d . . . . .
C22 C 0.64101(11) 0.45324(11) 0.34788(15) 0.0393(7) Uani 1 1 d . . . . .
C23 C 0.68268(11) 0.43340(12) 0.35610(16) 0.0413(7) Uani 1 1 d . . . . .
C24 C 0.68904(10) 0.40362(11) 0.40659(16) 0.0391(7) Uani 1 1 d . . . . .
C25 C 0.65406(10) 0.39492(10) 0.44873(14) 0.0359(6) Uani 1 1 d . . . . .
C26 C 0.61255(10) 0.41523(10) 0.43956(14) 0.0337(6) Uani 1 1 d . . . . .
C27 C 0.38759(10) 0.36732(10) 0.30555(17) 0.0396(7) Uani 1 1 d . . . . .
C28 C 0.37768(13) 0.35593(12) 0.2422(2) 0.0532(9) Uani 1 1 d . . . . .
C29 C 0.35800(14) 0.31539(15) 0.2262(2) 0.0670(12) Uani 1 1 d . . . . .
C30 C 0.34904(13) 0.28495(13) 0.2731(3) 0.0687(13) Uani 1 1 d . . . . .
C31 C 0.35892(15) 0.29419(13) 0.3360(3) 0.0672(12) Uani 1 1 d . . . . .
C32 C 0.37790(13) 0.33581(12) 0.3523(2) 0.0530(9) Uani 1 1 d . . . . .
F28 F 0.38587(11) 0.38607(10) 0.19503(11) 0.0855(8) Uani 1 1 d . . . . .
F29 F 0.34736(12) 0.30620(12) 0.16441(16) 0.1078(11) Uani 1 1 d . . . . .
F30 F 0.32965(9) 0.24449(8) 0.2581(2) 0.1061(12) Uani 1 1 d . . . . .
F31 F 0.35028(12) 0.26374(10) 0.3824(2) 0.1130(12) Uani 1 1 d . . . . .
F32 F 0.38724(10) 0.34503(9) 0.41380(12) 0.0801(8) Uani 1 1 d . . . . .
C33 C 0.30244(10) 0.58642(10) 0.34749(14) 0.0328(6) Uani 1 1 d . . . . .
C34 C 0.27249(10) 0.58235(10) 0.39870(14) 0.0359(6) Uani 1 1 d . . . . .
C35 C 0.22984(10) 0.60196(11) 0.39776(16) 0.0398(7) Uani 1 1 d . . . . .
C36 C 0.21655(10) 0.62649(11) 0.34443(17) 0.0423(7) Uani 1 1 d . . . . .
C37 C 0.24512(11) 0.63070(11) 0.29193(16) 0.0430(7) Uani 1 1 d . . . . .
C38 C 0.28737(11) 0.61049(11) 0.29416(15) 0.0387(7) Uani 1 1 d . . . . .
C39 C 0.51950(10) 0.66495(10) 0.42285(15) 0.0357(6) Uani 1 1 d . . . . .
C40 C 0.52314(12) 0.67663(11) 0.48745(16) 0.0446(8) Uani 1 1 d . . . . .
C41 C 0.53936(14) 0.71778(13) 0.50727(19) 0.0549(9) Uani 1 1 d . . . . .
C42 C 0.55243(14) 0.74929(12) 0.4621(2) 0.0606(10) Uani 1 1 d . . . . .
C43 C 0.54844(15) 0.73944(13) 0.3976(2) 0.0628(11) Uani 1 1 d . . . . .
C44 C 0.53254(13) 0.69761(12) 0.37876(17) 0.0478(8) Uani 1 1 d . . . . .
F13 F 0.59716(7) 0.61733(7) 0.45093(12) 0.0614(6) Uani 1 1 d . . . . .
F14 F 0.63109(7) 0.52539(7) 0.44056(13) 0.0673(7) Uani 1 1 d . . . . .
F15 F 0.56420(6) 0.36651(6) 0.34214(10) 0.0473(5) Uani 1 1 d . . . . .
F16 F 0.47432(6) 0.33413(6) 0.31287(10) 0.0432(4) Uani 1 1 d . . . . .
F17 F 0.30574(6) 0.41057(6) 0.30821(11) 0.0512(5) Uani 1 1 d . . . . .
F18 F 0.27084(6) 0.50146(7) 0.32046(10) 0.0477(5) Uani 1 1 d . . . . .
F19 F 0.34473(6) 0.66659(6) 0.37723(9) 0.0406(4) Uani 1 1 d . . . . .
F20 F 0.43523(7) 0.69852(6) 0.40703(10) 0.0487(5) Uani 1 1 d . . . . .
F22 F 0.63567(7) 0.48278(8) 0.29906(10) 0.0589(6) Uani 1 1 d . . . . .
F23 F 0.71685(7) 0.44254(8) 0.31507(11) 0.0600(6) Uani 1 1 d . . . . .
F24 F 0.72871(6) 0.38252(7) 0.41466(11) 0.0535(5) Uani 1 1 d . . . . .
F25 F 0.66064(6) 0.36612(6) 0.49804(10) 0.0472(5) Uani 1 1 d . . . . .
F26 F 0.57884(6) 0.40557(7) 0.48084(9) 0.0462(5) Uani 1 1 d . . . . .
F34 F 0.28451(6) 0.55784(7) 0.45084(9) 0.0460(4) Uani 1 1 d . . . . .
F35 F 0.20153(7) 0.59710(8) 0.44791(10) 0.0576(5) Uani 1 1 d . . . . .
F36 F 0.17589(6) 0.64650(7) 0.34308(12) 0.0562(6) Uani 1 1 d . . . . .
F37 F 0.23182(7) 0.65410(8) 0.23979(11) 0.0626(6) Uani 1 1 d . . . . .
F38 F 0.31457(7) 0.61499(8) 0.24304(10) 0.0580(6) Uani 1 1 d . . . . .
F40 F 0.51121(10) 0.64632(8) 0.53228(10) 0.0704(7) Uani 1 1 d . . . . .
F41 F 0.54245(11) 0.72760(9) 0.57042(12) 0.0874(9) Uani 1 1 d . . . . .
F42 F 0.56841(11) 0.78971(8) 0.48161(16) 0.0918(10) Uani 1 1 d . . . . .
F43 F 0.55929(13) 0.77088(10) 0.35334(16) 0.1085(12) Uani 1 1 d . . . . .
F44 F 0.52802(10) 0.68901(9) 0.31555(11) 0.0782(8) Uani 1 1 d . . . . .
O1W O 0.250000 0.750000 0.000000 0.159(8) Uiso 0.5 4 d S . P . .
O2W O 0.250000 0.750000 0.1323(9) 0.162(6) Uiso 0.5 2 d S . P . .
O3W O 0.2265(8) 0.7454(10) 0.0599(13) 0.129(9) Uiso 0.1875 1 d . . P . .
O4W O 0.250000 0.250000 0.0435(19) 0.118(11) Uiso 0.25 4 d S . P . .
O5W O 0.2757(8) 0.3236(8) 0.0464(12) 0.141(7) Uiso 0.25 1 d . . P . .
O6W O 0.2846(14) 0.2275(14) 0.035(2) 0.124(12) Uiso 0.125 1 d . . P . .


_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
Fe1 O1 1.7816(6) . ?
Fe1 N2 2.095(2) . ?
Fe1 N4 2.097(2) . ?
Fe1 N1 2.102(2) . ?
Fe1 N3 2.111(2) . ?
N1 C12 1.382(4) . ?
N1 C1 1.386(4) . ?
N2 C10 1.374(4) . ?
N2 C9 1.380(4) . ?
N3 C6 1.378(4) . ?
N3 C7 1.384(4) . ?
N4 C3 1.380(4) . ?
N4 C4 1.381(4) . ?
C1 C2 1.387(4) . ?
C1 C14 1.436(4) . ?
C2 C3 1.398(4) . ?
C2 C21 1.499(4) . ?
C3 C15 1.437(4) . ?
C4 C5 1.393(4) . ?
C4 C16 1.439(4) . ?
C5 C6 1.390(4) . ?
C5 C27 1.504(4) . ?
C6 C17 1.440(4) . ?
C7 C8 1.395(4) . ?
C7 C18 1.436(4) . ?
C8 C9 1.395(4) . ?
C8 C33 1.494(4) . ?
C9 C19 1.439(4) . ?
C10 C11 1.394(4) . ?
C10 C20 1.437(4) . ?
C11 C12 1.391(4) . ?
C11 C39 1.502(4) . ?
C12 C13 1.439(4) . ?
C13 C14 1.336(5) . ?
C13 F13 1.337(4) . ?
C14 F14 1.339(4) . ?
C15 C16 1.329(4) . ?
C15 F15 1.336(3) . ?
C16 F16 1.332(3) . ?
C17 F17 1.332(4) . ?
C17 C18 1.333(5) . ?
C18 F18 1.330(3) . ?
C19 F19 1.331(3) . ?
C19 C20 1.335(4) . ?
C20 F20 1.328(3) . ?
C21 C22 1.387(4) . ?
C21 C26 1.388(4) . ?
C22 F22 1.343(4) . ?
C22 C23 1.371(5) . ?
C23 F23 1.345(4) . ?
C23 C24 1.377(5) . ?
C24 F24 1.335(4) . ?
C24 C25 1.374(4) . ?
C25 F25 1.341(3) . ?
C25 C26 1.376(4) . ?
C26 F26 1.341(3) . ?
C27 C32 1.371(5) . ?
C27 C28 1.384(5) . ?
C28 F28 1.341(5) . ?
C28 C29 1.369(5) . ?
C29 F29 1.344(5) . ?
C29 C30 1.347(7) . ?
C30 F30 1.359(4) . ?
C30 C31 1.360(7) . ?
C31 F31 1.338(5) . ?
C31 C32 1.391(6) . ?
C32 F32 1.329(5) . ?
C33 C34 1.384(4) . ?
C33 C38 1.385(4) . ?
C34 F34 1.346(4) . ?
C34 C35 1.384(4) . ?
C35 F35 1.339(4) . ?
C35 C36 1.376(5) . ?
C36 F36 1.337(4) . ?
C36 C37 1.380(5) . ?
C37 F37 1.339(4) . ?
C37 C38 1.382(4) . ?
C38 F38 1.333(3) . ?
C39 C44 1.381(5) . ?
C39 C40 1.384(5) . ?
C40 F40 1.335(4) . ?
C40 C41 1.367(5) . ?
C41 F41 1.341(4) . ?
C41 C42 1.373(6) . ?
C42 F42 1.344(4) . ?
C42 C43 1.370(6) . ?
C43 F43 1.341(4) . ?
C43 C44 1.376(5) . ?
C44 F44 1.338(4) . ?
O1W O3W 1.42(3) . ?
O1W O3W 1.42(3) 2_565 ?
O1W O3W 1.42(3) 12_665 ?
O1W O3W 1.42(3) 11_565 ?
O2W O3W 1.65(3) 2_565 ?
O2W O3W 1.65(3) . ?
O3W O3W 1.41(5) 2_565 ?
O4W O6W 1.23(4) 4 ?
O4W O6W 1.23(4) 3 ?
O4W O6W 1.23(4) 2 ?
O4W O6W 1.23(4) . ?
O5W O6W 1.18(4) 3 ?
O6W O6W 1.72(6) 4 ?
O6W O6W 1.72(6) 3 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 N2 104.52(10) . . ?
O1 Fe1 N4 104.16(10) . . ?
N2 Fe1 N4 151.32(9) . . ?
O1 Fe1 N1 105.42(8) . . ?
N2 Fe1 N1 86.09(9) . . ?
N4 Fe1 N1 86.28(9) . . ?
O1 Fe1 N3 106.12(8) . . ?
N2 Fe1 N3 86.31(9) . . ?
N4 Fe1 N3 85.88(9) . . ?
N1 Fe1 N3 148.46(9) . . ?
Fe1 O1 Fe1 178.34(19) . 8_665 ?
C12 N1 C1 106.7(2) . . ?
C12 N1 Fe1 126.52(19) . . ?
C1 N1 Fe1 126.16(19) . . ?
C10 N2 C9 107.0(2) . . ?
C10 N2 Fe1 125.52(19) . . ?
C9 N2 Fe1 126.20(19) . . ?
C6 N3 C7 106.8(2) . . ?
C6 N3 Fe1 125.99(19) . . ?
C7 N3 Fe1 126.01(19) . . ?
C3 N4 C4 106.8(2) . . ?
C3 N4 Fe1 125.03(19) . . ?
C4 N4 Fe1 125.35(19) . . ?
N1 C1 C2 126.4(3) . . ?
N1 C1 C14 108.6(3) . . ?
C2 C1 C14 125.0(3) . . ?
C1 C2 C3 124.3(3) . . ?
C1 C2 C21 117.6(3) . . ?
C3 C2 C21 118.1(3) . . ?
N4 C3 C2 125.9(3) . . ?
N4 C3 C15 108.4(2) . . ?
C2 C3 C15 125.6(3) . . ?
N4 C4 C5 125.9(3) . . ?
N4 C4 C16 108.8(2) . . ?
C5 C4 C16 125.2(3) . . ?
C6 C5 C4 124.6(3) . . ?
C6 C5 C27 117.5(3) . . ?
C4 C5 C27 117.9(3) . . ?
N3 C6 C5 126.1(3) . . ?
N3 C6 C17 108.6(3) . . ?
C5 C6 C17 125.3(3) . . ?
N3 C7 C8 126.1(3) . . ?
N3 C7 C18 108.8(3) . . ?
C8 C7 C18 125.1(3) . . ?
C9 C8 C7 124.6(3) . . ?
C9 C8 C33 117.9(3) . . ?
C7 C8 C33 117.4(3) . . ?
N2 C9 C8 126.2(3) . . ?
N2 C9 C19 108.6(2) . . ?
C8 C9 C19 125.2(3) . . ?
N2 C10 C11 126.7(3) . . ?
N2 C10 C20 108.9(3) . . ?
C11 C10 C20 124.3(3) . . ?
C12 C11 C10 124.0(3) . . ?
C12 C11 C39 118.2(3) . . ?
C10 C11 C39 117.7(3) . . ?
N1 C12 C11 126.0(3) . . ?
N1 C12 C13 108.8(3) . . ?
C11 C12 C13 125.2(3) . . ?
C14 C13 F13 125.9(3) . . ?
C14 C13 C12 107.8(3) . . ?
F13 C13 C12 126.3(3) . . ?
C13 C14 F14 125.5(3) . . ?
C13 C14 C1 108.1(3) . . ?
F14 C14 C1 126.3(3) . . ?
C16 C15 F15 125.2(3) . . ?
C16 C15 C3 108.4(3) . . ?
F15 C15 C3 126.4(3) . . ?
C15 C16 F16 126.0(3) . . ?
C15 C16 C4 107.5(3) . . ?
F16 C16 C4 126.5(3) . . ?
F17 C17 C18 125.7(3) . . ?
F17 C17 C6 126.3(3) . . ?
C18 C17 C6 108.0(3) . . ?
F18 C18 C17 125.4(3) . . ?
F18 C18 C7 126.8(3) . . ?
C17 C18 C7 107.8(3) . . ?
F19 C19 C20 125.8(3) . . ?
F19 C19 C9 126.4(3) . . ?
C20 C19 C9 107.8(3) . . ?
F20 C20 C19 126.1(3) . . ?
F20 C20 C10 126.1(3) . . ?
C19 C20 C10 107.8(3) . . ?
C22 C21 C26 116.3(3) . . ?
C22 C21 C2 122.1(3) . . ?
C26 C21 C2 121.6(3) . . ?
F22 C22 C23 118.4(3) . . ?
F22 C22 C21 118.8(3) . . ?
C23 C22 C21 122.8(3) . . ?
F23 C23 C22 120.5(3) . . ?
F23 C23 C24 120.3(3) . . ?
C22 C23 C24 119.2(3) . . ?
F24 C24 C25 119.4(3) . . ?
F24 C24 C23 120.8(3) . . ?
C25 C24 C23 119.8(3) . . ?
F25 C25 C24 119.5(3) . . ?
F25 C25 C26 120.6(3) . . ?
C24 C25 C26 119.9(3) . . ?
F26 C26 C25 118.6(3) . . ?
F26 C26 C21 119.5(3) . . ?
C25 C26 C21 121.9(3) . . ?
C32 C27 C28 117.3(3) . . ?
C32 C27 C5 122.1(3) . . ?
C28 C27 C5 120.6(3) . . ?
F28 C28 C29 118.7(4) . . ?
F28 C28 C27 119.3(3) . . ?
C29 C28 C27 122.0(4) . . ?
F29 C29 C30 120.3(4) . . ?
F29 C29 C28 120.2(5) . . ?
C30 C29 C28 119.5(4) . . ?
C29 C30 F30 120.2(5) . . ?
C29 C30 C31 120.8(4) . . ?
F30 C30 C31 119.0(5) . . ?
F31 C31 C30 120.6(4) . . ?
F31 C31 C32 119.7(5) . . ?
C30 C31 C32 119.7(4) . . ?
F32 C32 C27 119.5(3) . . ?
F32 C32 C31 119.8(4) . . ?
C27 C32 C31 120.7(4) . . ?
C34 C33 C38 116.7(3) . . ?
C34 C33 C8 122.3(3) . . ?
C38 C33 C8 121.1(3) . . ?
F34 C34 C33 119.4(3) . . ?
F34 C34 C35 118.4(3) . . ?
C33 C34 C35 122.2(3) . . ?
F35 C35 C36 120.0(3) . . ?
F35 C35 C34 120.7(3) . . ?
C36 C35 C34 119.3(3) . . ?
F36 C36 C35 120.3(3) . . ?
F36 C36 C37 119.4(3) . . ?
C35 C36 C37 120.3(3) . . ?
F37 C37 C36 120.1(3) . . ?
F37 C37 C38 120.9(3) . . ?
C36 C37 C38 119.0(3) . . ?
F38 C38 C37 118.2(3) . . ?
F38 C38 C33 119.3(3) . . ?
C37 C38 C33 122.5(3) . . ?
C44 C39 C40 116.2(3) . . ?
C44 C39 C11 121.7(3) . . ?
C40 C39 C11 122.0(3) . . ?
F40 C40 C41 118.6(3) . . ?
F40 C40 C39 118.9(3) . . ?
C41 C40 C39 122.5(3) . . ?
F41 C41 C40 120.5(4) . . ?
F41 C41 C42 119.8(3) . . ?
C40 C41 C42 119.7(3) . . ?
F42 C42 C43 120.7(4) . . ?
F42 C42 C41 119.6(4) . . ?
C43 C42 C41 119.7(3) . . ?
F43 C43 C42 119.8(4) . . ?
F43 C43 C44 120.5(4) . . ?
C42 C43 C44 119.6(3) . . ?
F44 C44 C43 118.7(3) . . ?
F44 C44 C39 119.0(3) . . ?
C43 C44 C39 122.2(3) . . ?
O3W O1W O3W 59(2) . 2_565 ?
O3W O1W O3W 139.0(13) . 12_665 ?
O3W O1W O3W 139.0(13) 2_565 12_665 ?
O3W O1W O3W 139.0(13) . 11_565 ?
O3W O1W O3W 139.0(13) 2_565 11_565 ?
O3W O1W O3W 59(2) 12_665 11_565 ?
O3W O2W O3W 50.4(18) 2_565 . ?
O3W O3W O1W 60.3(10) 2_565 . ?
O3W O3W O2W 64.8(9) 2_565 . ?
O1W O3W O2W 125.1(17) . . ?
O6W O4W O6W 164(6) 4 3 ?
O6W O4W O6W 88.9(8) 4 2 ?
O6W O4W O6W 88.9(8) 3 2 ?
O6W O4W O6W 88.9(8) 4 . ?
O6W O4W O6W 88.9(8) 3 . ?
O6W O4W O6W 164(6) 2 . ?
O5W O6W O4W 146(4) 4 . ?
O5W O6W O6W 160(4) 4 4 ?
O4W O6W O6W 45.5(4) . 4 ?
O5W O6W O6W 106(4) 4 3 ?
O4W O6W O6W 45.5(4) . 3 ?
O6W O6W O6W 89.997(5) 4 3 ?

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
C12 N1 C1 C2 -178.3(3) . . . . ?
Fe1 N1 C1 C2 -6.5(5) . . . . ?
C12 N1 C1 C14 0.9(3) . . . . ?
Fe1 N1 C1 C14 172.7(2) . . . . ?
N1 C1 C2 C3 -6.5(5) . . . . ?
C14 C1 C2 C3 174.4(3) . . . . ?
N1 C1 C2 C21 174.7(3) . . . . ?
C14 C1 C2 C21 -4.4(5) . . . . ?
C4 N4 C3 C2 -174.0(3) . . . . ?
Fe1 N4 C3 C2 24.3(4) . . . . ?
C4 N4 C3 C15 2.1(3) . . . . ?
Fe1 N4 C3 C15 -159.6(2) . . . . ?
C1 C2 C3 N4 -3.1(5) . . . . ?
C21 C2 C3 N4 175.7(3) . . . . ?
C1 C2 C3 C15 -178.6(3) . . . . ?
C21 C2 C3 C15 0.2(4) . . . . ?
C3 N4 C4 C5 176.9(3) . . . . ?
Fe1 N4 C4 C5 -21.5(4) . . . . ?
C3 N4 C4 C16 -1.5(3) . . . . ?
Fe1 N4 C4 C16 160.09(19) . . . . ?
N4 C4 C5 C6 1.3(5) . . . . ?
C16 C4 C5 C6 179.5(3) . . . . ?
N4 C4 C5 C27 -178.2(3) . . . . ?
C16 C4 C5 C27 -0.1(4) . . . . ?
C7 N3 C6 C5 -179.9(3) . . . . ?
Fe1 N3 C6 C5 12.3(4) . . . . ?
C7 N3 C6 C17 0.0(3) . . . . ?
Fe1 N3 C6 C17 -167.8(2) . . . . ?
C4 C5 C6 N3 3.6(5) . . . . ?
C27 C5 C6 N3 -176.8(3) . . . . ?
C4 C5 C6 C17 -176.3(3) . . . . ?
C27 C5 C6 C17 3.2(5) . . . . ?
C6 N3 C7 C8 178.7(3) . . . . ?
Fe1 N3 C7 C8 -13.5(4) . . . . ?
C6 N3 C7 C18 -0.6(3) . . . . ?
Fe1 N3 C7 C18 167.23(19) . . . . ?
N3 C7 C8 C9 -1.4(5) . . . . ?
C18 C7 C8 C9 177.7(3) . . . . ?
N3 C7 C8 C33 -179.8(3) . . . . ?
C18 C7 C8 C33 -0.7(4) . . . . ?
C10 N2 C9 C8 -176.1(3) . . . . ?
Fe1 N2 C9 C8 16.5(4) . . . . ?
C10 N2 C9 C19 1.4(3) . . . . ?
Fe1 N2 C9 C19 -166.09(19) . . . . ?
C7 C8 C9 N2 -0.1(5) . . . . ?
C33 C8 C9 N2 178.4(3) . . . . ?
C7 C8 C9 C19 -177.1(3) . . . . ?
C33 C8 C9 C19 1.3(4) . . . . ?
C9 N2 C10 C11 173.5(3) . . . . ?
Fe1 N2 C10 C11 -18.9(4) . . . . ?
C9 N2 C10 C20 -1.8(3) . . . . ?
Fe1 N2 C10 C20 165.78(19) . . . . ?
N2 C10 C11 C12 -1.2(5) . . . . ?
C20 C10 C11 C12 173.4(3) . . . . ?
N2 C10 C11 C39 -177.4(3) . . . . ?
C20 C10 C11 C39 -2.7(4) . . . . ?
C1 N1 C12 C11 -179.5(3) . . . . ?
Fe1 N1 C12 C11 8.8(4) . . . . ?
C1 N1 C12 C13 -0.6(3) . . . . ?
Fe1 N1 C12 C13 -172.3(2) . . . . ?
C10 C11 C12 N1 6.6(5) . . . . ?
C39 C11 C12 N1 -177.3(3) . . . . ?
C10 C11 C12 C13 -172.1(3) . . . . ?
C39 C11 C12 C13 4.0(5) . . . . ?
N1 C12 C13 C14 -0.1(4) . . . . ?
C11 C12 C13 C14 178.8(3) . . . . ?
N1 C12 C13 F13 -179.8(3) . . . . ?
C11 C12 C13 F13 -0.9(6) . . . . ?
F13 C13 C14 F14 1.6(6) . . . . ?
C12 C13 C14 F14 -178.1(4) . . . . ?
F13 C13 C14 C1 -179.6(3) . . . . ?
C12 C13 C14 C1 0.6(4) . . . . ?
N1 C1 C14 C13 -1.0(4) . . . . ?
C2 C1 C14 C13 178.2(3) . . . . ?
N1 C1 C14 F14 177.7(3) . . . . ?
C2 C1 C14 F14 -3.1(6) . . . . ?
N4 C3 C15 C16 -2.0(3) . . . . ?
C2 C3 C15 C16 174.2(3) . . . . ?
N4 C3 C15 F15 178.0(3) . . . . ?
C2 C3 C15 F15 -5.8(5) . . . . ?
F15 C15 C16 F16 1.5(5) . . . . ?
C3 C15 C16 F16 -178.5(3) . . . . ?
F15 C15 C16 C4 -179.0(3) . . . . ?
C3 C15 C16 C4 1.0(3) . . . . ?
N4 C4 C16 C15 0.3(3) . . . . ?
C5 C4 C16 C15 -178.1(3) . . . . ?
N4 C4 C16 F16 179.8(3) . . . . ?
C5 C4 C16 F16 1.3(5) . . . . ?
N3 C6 C17 F17 179.7(3) . . . . ?
C5 C6 C17 F17 -0.4(5) . . . . ?
N3 C6 C17 C18 0.6(4) . . . . ?
C5 C6 C17 C18 -179.4(3) . . . . ?
F17 C17 C18 F18 -1.9(5) . . . . ?
C6 C17 C18 F18 177.2(3) . . . . ?
F17 C17 C18 C7 179.9(3) . . . . ?
C6 C17 C18 C7 -1.0(4) . . . . ?
N3 C7 C18 F18 -177.2(3) . . . . ?
C8 C7 C18 F18 3.6(5) . . . . ?
N3 C7 C18 C17 1.0(4) . . . . ?
C8 C7 C18 C17 -178.2(3) . . . . ?
N2 C9 C19 F19 -179.7(3) . . . . ?
C8 C9 C19 F19 -2.2(5) . . . . ?
N2 C9 C19 C20 -0.4(3) . . . . ?
C8 C9 C19 C20 177.1(3) . . . . ?
F19 C19 C20 F20 1.1(5) . . . . ?
C9 C19 C20 F20 -178.2(3) . . . . ?
F19 C19 C20 C10 178.6(3) . . . . ?
C9 C19 C20 C10 -0.7(3) . . . . ?
N2 C10 C20 F20 179.1(3) . . . . ?
C11 C10 C20 F20 3.7(5) . . . . ?
N2 C10 C20 C19 1.6(3) . . . . ?
C11 C10 C20 C19 -173.9(3) . . . . ?
C1 C2 C21 C22 -72.9(4) . . . . ?
C3 C2 C21 C22 108.2(3) . . . . ?
C1 C2 C21 C26 106.4(3) . . . . ?
C3 C2 C21 C26 -72.5(4) . . . . ?
C26 C21 C22 F22 -177.6(3) . . . . ?
C2 C21 C22 F22 1.7(5) . . . . ?
C26 C21 C22 C23 1.1(5) . . . . ?
C2 C21 C22 C23 -179.6(3) . . . . ?
F22 C22 C23 F23 -1.7(5) . . . . ?
C21 C22 C23 F23 179.5(3) . . . . ?
F22 C22 C23 C24 178.9(3) . . . . ?
C21 C22 C23 C24 0.1(5) . . . . ?
F23 C23 C24 F24 -1.7(5) . . . . ?
C22 C23 C24 F24 177.7(3) . . . . ?
F23 C23 C24 C25 179.2(3) . . . . ?
C22 C23 C24 C25 -1.4(5) . . . . ?
F24 C24 C25 F25 1.4(4) . . . . ?
C23 C24 C25 F25 -179.5(3) . . . . ?
F24 C24 C25 C26 -177.7(3) . . . . ?
C23 C24 C25 C26 1.4(5) . . . . ?
F25 C25 C26 F26 -0.1(4) . . . . ?
C24 C25 C26 F26 179.0(3) . . . . ?
F25 C25 C26 C21 -179.2(3) . . . . ?
C24 C25 C26 C21 -0.1(5) . . . . ?
C22 C21 C26 F26 179.8(3) . . . . ?
C2 C21 C26 F26 0.5(4) . . . . ?
C22 C21 C26 C25 -1.1(4) . . . . ?
C2 C21 C26 C25 179.5(3) . . . . ?
C6 C5 C27 C32 -98.5(4) . . . . ?
C4 C5 C27 C32 81.1(4) . . . . ?
C6 C5 C27 C28 81.4(4) . . . . ?
C4 C5 C27 C28 -99.0(4) . . . . ?
C32 C27 C28 F28 178.8(3) . . . . ?
C5 C27 C28 F28 -1.1(5) . . . . ?
C32 C27 C28 C29 1.5(5) . . . . ?
C5 C27 C28 C29 -178.4(3) . . . . ?
F28 C28 C29 F29 0.2(6) . . . . ?
C27 C28 C29 F29 177.6(4) . . . . ?
F28 C28 C29 C30 -179.2(4) . . . . ?
C27 C28 C29 C30 -1.9(6) . . . . ?
F29 C29 C30 F30 0.8(6) . . . . ?
C28 C29 C30 F30 -179.8(4) . . . . ?
F29 C29 C30 C31 -178.8(4) . . . . ?
C28 C29 C30 C31 0.6(6) . . . . ?
C29 C30 C31 F31 -179.5(4) . . . . ?
F30 C30 C31 F31 0.9(6) . . . . ?
C29 C30 C31 C32 0.9(7) . . . . ?
F30 C30 C31 C32 -178.7(4) . . . . ?
C28 C27 C32 F32 179.3(3) . . . . ?
C5 C27 C32 F32 -0.8(5) . . . . ?
C28 C27 C32 C31 0.1(5) . . . . ?
C5 C27 C32 C31 180.0(3) . . . . ?
F31 C31 C32 F32 -0.1(6) . . . . ?
C30 C31 C32 F32 179.5(4) . . . . ?
F31 C31 C32 C27 179.2(4) . . . . ?
C30 C31 C32 C27 -1.3(6) . . . . ?
C9 C8 C33 C34 -101.0(3) . . . . ?
C7 C8 C33 C34 77.5(4) . . . . ?
C9 C8 C33 C38 79.4(4) . . . . ?
C7 C8 C33 C38 -102.0(3) . . . . ?
C38 C33 C34 F34 177.4(3) . . . . ?
C8 C33 C34 F34 -2.1(4) . . . . ?
C38 C33 C34 C35 -1.2(5) . . . . ?
C8 C33 C34 C35 179.2(3) . . . . ?
F34 C34 C35 F35 0.8(5) . . . . ?
C33 C34 C35 F35 179.5(3) . . . . ?
F34 C34 C35 C36 -178.8(3) . . . . ?
C33 C34 C35 C36 -0.2(5) . . . . ?
F35 C35 C36 F36 1.7(5) . . . . ?
C34 C35 C36 F36 -178.6(3) . . . . ?
F35 C35 C36 C37 -178.4(3) . . . . ?
C34 C35 C36 C37 1.3(5) . . . . ?
F36 C36 C37 F37 -1.0(5) . . . . ?
C35 C36 C37 F37 179.1(3) . . . . ?
F36 C36 C37 C38 179.0(3) . . . . ?
C35 C36 C37 C38 -0.9(5) . . . . ?
F37 C37 C38 F38 0.1(5) . . . . ?
C36 C37 C38 F38 -179.9(3) . . . . ?
F37 C37 C38 C33 179.4(3) . . . . ?
C36 C37 C38 C33 -0.6(5) . . . . ?
C34 C33 C38 F38 -179.1(3) . . . . ?
C8 C33 C38 F38 0.4(5) . . . . ?
C34 C33 C38 C37 1.7(5) . . . . ?
C8 C33 C38 C37 -178.8(3) . . . . ?
C12 C11 C39 C44 102.1(4) . . . . ?
C10 C11 C39 C44 -81.5(4) . . . . ?
C12 C11 C39 C40 -80.9(4) . . . . ?
C10 C11 C39 C40 95.5(4) . . . . ?
C44 C39 C40 F40 -179.7(3) . . . . ?
C11 C39 C40 F40 3.2(5) . . . . ?
C44 C39 C40 C41 -1.0(5) . . . . ?
C11 C39 C40 C41 -178.1(3) . . . . ?
F40 C40 C41 F41 -1.1(6) . . . . ?
C39 C40 C41 F41 -179.8(3) . . . . ?
F40 C40 C41 C42 179.1(4) . . . . ?
C39 C40 C41 C42 0.4(6) . . . . ?
F41 C41 C42 F42 0.3(6) . . . . ?
C40 C41 C42 F42 -180.0(4) . . . . ?
F41 C41 C42 C43 -178.8(4) . . . . ?
C40 C41 C42 C43 1.0(6) . . . . ?
F42 C42 C43 F43 -2.0(7) . . . . ?
C41 C42 C43 F43 177.1(4) . . . . ?
F42 C42 C43 C44 179.2(4) . . . . ?
C41 C42 C43 C44 -1.8(7) . . . . ?
F43 C43 C44 F44 -0.2(7) . . . . ?
C42 C43 C44 F44 178.6(4) . . . . ?
F43 C43 C44 C39 -177.7(4) . . . . ?
C42 C43 C44 C39 1.2(7) . . . . ?
C40 C39 C44 F44 -177.2(3) . . . . ?
C11 C39 C44 F44 -0.1(5) . . . . ?
C40 C39 C44 C43 0.2(6) . . . . ?
C11 C39 C44 C43 177.3(4) . . . . ?
O3W O1W O3W O3W 131.0(3) 12_665 . . 2_565 ?
O3W O1W O3W O3W -131.0(3) 11_565 . . 2_565 ?
O3W O1W O3W O2W -0.004(2) 2_565 . . . ?
O3W O1W O3W O2W 131.0(3) 12_665 . . . ?
O3W O1W O3W O2W -131.0(3) 11_565 . . . ?
O3W O2W O3W O1W 0.004(3) 2_565 . . . ?
O6W O4W O6W O5W -154(6) 4 . . 4 ?
O6W O4W O6W O5W 42(10) 3 . . 4 ?
O6W O4W O6W O5W 124(8) 2 . . 4 ?
O6W O4W O6W O6W -164(6) 3 . . 4 ?
O6W O4W O6W O6W -82(3) 2 . . 4 ?
O6W O4W O6W O6W 164(6) 4 . . 3 ?
O6W O4W O6W O6W 82(3) 2 . . 3 ?

_refine_diff_density_max         0.835
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.090



