#------------------------------------------------------------------------------
#$Date: 2021-04-17 02:46:57 +0200 (Sat 17 de Apr de 2021) $
#$Revision: 264260 $
#$URL: svn://www.crystallography.net/cod/cif/1/56/18/1561875.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1561875
loop_
_publ_author_name
'Morozumi, Takuma'
'Matsuoka, Ryota'
'Nakamura, Takashi'
'Nabeshima, Tatsuya'
_publ_section_title
;
 Solvent-dependent fac/mer-isomerization and self-assembly of triply
 helical complexes bearing a pivot part
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC01529J
_journal_year                    2021
_chemical_formula_sum            'C70 H73 Br3 F12 Fe N6 O10 P2'
_chemical_formula_weight         1743.86
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-03-01 deposited with the CCDC.	2021-04-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   13.982(3)
_cell_length_b                   13.982(3)
_cell_length_c                   67.108(15)
_cell_measurement_reflns_used    4747
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      24.587
_cell_measurement_theta_min      2.7315
_cell_volume                     11362(4)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0679
_diffrn_reflns_av_unetI/netI     0.0559
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       69
_diffrn_reflns_limit_l_min       -84
_diffrn_reflns_number            25253
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.732
_diffrn_reflns_theta_min         1.709
_exptl_absorpt_coefficient_mu    1.913
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6440
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;    
 SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction 
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_description       plate
_exptl_crystal_F_000             5304
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.768
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         5364
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.1028
_refine_ls_R_factor_gt           0.0643
_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)+(0.0977P)²+75.3273P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1760
_refine_ls_wR_factor_ref         0.1997
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3575
_reflns_number_total             5364
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc01529j2.cif
_cod_data_source_block           M449_a
_cod_original_cell_volume        11362(5)
_cod_database_code               1561875
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_min   0.737
_shelx_estimated_absorpt_t_max   0.963
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
Br01 Br 0.68047(5) 0.89165(5) 0.49508(2) 0.0527(2) Uani 1 1 d . . . . .
Fe02 Fe 1.000000 1.000000 0.43177(2) 0.0268(3) Uani 1 3 d S T P . .
P003 P 0.333333 0.666667 0.46337(4) 0.0377(5) Uani 1 3 d S T P . .
P4 P 0.666667 0.333333 0.41488(7) 0.0472(10) Uani 0.6999 3 d S T P A 1
F005 F 0.4410(3) 0.7244(3) 0.44936(5) 0.0490(8) Uani 1 1 d . . . . .
O006 O 1.0108(3) 0.7513(3) 0.31613(5) 0.0350(8) Uani 1 1 d . . . . .
F007 F 0.3924(3) 0.6170(3) 0.47699(5) 0.0575(9) Uani 1 1 d . . . . .
O008 O 0.9803(3) 0.6980(3) 0.35815(5) 0.0405(9) Uani 1 1 d . . . . .
N009 N 0.9547(3) 0.8639(3) 0.41633(6) 0.0270(8) Uani 1 1 d . . . . .
N00A N 0.8655(3) 0.9005(3) 0.44683(6) 0.0298(9) Uani 1 1 d . . . . .
C00B C 0.9721(4) 0.7575(4) 0.29770(7) 0.0281(10) Uani 1 1 d . . . . .
C00C C 0.9711(4) 0.8836(4) 0.27308(7) 0.0249(10) Uani 1 1 d . . . . .
C00D C 0.8574(4) 0.7751(4) 0.42219(8) 0.0306(11) Uani 1 1 d . . . . .
C00E C 1.0053(4) 0.8651(4) 0.29123(7) 0.0271(10) Uani 1 1 d . . . . .
H1 H 1.052057 0.926050 0.299466 0.033 Uiso 1 1 calc R U . . .
C00F C 1.000000 1.000000 0.26628(12) 0.0249(16) Uani 1 3 d S T P . .
H17 H 1.000001 1.000004 0.251383 0.030 Uiso 1 3 calc R U P . .
C00G C 0.9034(4) 0.6665(4) 0.28586(8) 0.0319(11) Uani 1 1 d . . . . .
H2 H 0.879416 0.593372 0.290268 0.038 Uiso 1 1 calc R U . . .
C00H C 0.8265(4) 0.9264(4) 0.46295(8) 0.0345(11) Uani 1 1 d . . . . .
H3 H 0.868421 0.998004 0.468590 0.041 Uiso 1 1 calc R U . . .
C00I C 1.0110(4) 0.8505(4) 0.40138(8) 0.0296(10) Uani 1 1 d . . . . .
H4 H 1.078730 0.912445 0.397289 0.036 Uiso 1 1 calc R U . . .
C00J C 0.8053(4) 0.7966(4) 0.43902(8) 0.0320(11) Uani 1 1 d . . . . .
C00K C 0.9750(4) 0.7502(4) 0.39159(8) 0.0333(11) Uani 1 1 d . . . . .
C00L C 0.8711(4) 0.6862(4) 0.26742(8) 0.0342(11) Uani 1 1 d . . . . .
H5 H 0.825934 0.625611 0.258986 0.041 Uiso 1 1 calc R U . . .
C00M C 0.9039(4) 0.7936(4) 0.26106(8) 0.0303(10) Uani 1 1 d . . . . .
H6 H 0.880104 0.805006 0.248478 0.036 Uiso 1 1 calc R U . . .
C00N C 1.0453(4) 0.7401(4) 0.37560(8) 0.0349(11) Uani 1 1 d . . . . .
H11 H 1.110441 0.813361 0.372835 0.042 Uiso 1 1 calc R U . . .
H12 H 1.071565 0.689739 0.380053 0.042 Uiso 1 1 calc R U . . .
C00O C 0.7020(4) 0.7204(4) 0.44701(8) 0.0368(12) Uani 1 1 d . . . . .
H7 H 0.659635 0.649719 0.441028 0.044 Uiso 1 1 calc R U . . .
O00P O 0.8498(5) 0.6284(5) 0.46095(8) 0.0810(16) Uani 1 1 d . . . . .
C00Q C 0.7258(4) 0.8509(5) 0.47166(8) 0.0383(12) Uani 1 1 d . . . . .
C00R C 0.8167(4) 0.6731(4) 0.41286(9) 0.0370(12) Uani 1 1 d . . . . .
H8 H 0.748825 0.611852 0.417133 0.044 Uiso 1 1 calc R U . . .
C00S C 0.6622(4) 0.7472(5) 0.46324(9) 0.0416(13) Uani 1 1 d . . . . .
H9 H 0.592353 0.696004 0.468708 0.050 Uiso 1 1 calc R U . . .
C00T C 0.8744(4) 0.6609(4) 0.39749(9) 0.0388(12) Uani 1 1 d . . . . .
H10 H 0.845883 0.591804 0.390904 0.047 Uiso 1 1 calc R U . . .
C00U C 0.9771(6) 0.6440(4) 0.32418(8) 0.0442(14) Uani 1 1 d . . . . .
H13 H 1.000031 0.602638 0.315262 0.053 Uiso 1 1 calc R U . . .
H14 H 0.895894 0.601190 0.325762 0.053 Uiso 1 1 calc R U . . .
F00V F 0.7593(4) 0.3338(5) 0.39922(10) 0.0667(15) Uani 0.7 1 d . . P A 1
C00W C 1.0330(6) 0.6630(5) 0.34410(8) 0.0465(14) Uani 1 1 d . . . . .
H15 H 1.028952 0.593917 0.348773 0.056 Uiso 1 1 calc R U . . .
H16 H 1.111893 0.720178 0.342840 0.056 Uiso 1 1 calc R U . . .
F00X F 0.7622(6) 0.4260(6) 0.42611(13) 0.103(3) Uani 0.7 1 d . . P A 1
C010 C 0.8950(6) 0.5723(7) 0.46146(12) 0.0637(19) Uani 1 1 d . . . . .
C011 C 0.9879(6) 0.5972(7) 0.44881(12) 0.069(2) Uani 1 1 d . . . . .
H18 H 1.012649 0.543935 0.451288 0.104 Uiso 1 1 calc R U . . .
H19 H 0.965975 0.592821 0.434816 0.104 Uiso 1 1 calc R U . . .
H20 H 1.048336 0.671966 0.451706 0.104 Uiso 1 1 calc R U . . .
C012 C 0.8596(9) 0.4763(7) 0.47586(14) 0.086(3) Uani 1 1 d . . . . .
H21 H 0.905810 0.442695 0.473859 0.129 Uiso 1 1 calc R U . . .
H22 H 0.867949 0.503323 0.489583 0.129 Uiso 1 1 calc R U . . .
H23 H 0.782088 0.421027 0.473416 0.129 Uiso 1 1 calc R U . . .
C14 C 1.000000 1.000000 0.35474(19) 0.064(3) Uani 1 3 d S TU P . .
P5 P 0.666667 0.333333 0.35582(18) 0.057(2) Uani 0.3 3 d S T P B 2
C19 C 1.070(3) 0.983(3) 0.3466(7) 0.096(14) Uani 0.33 1 d . U P C -1
H33 H 1.132044 1.003688 0.355677 0.145 Uiso 0.33 1 calc R U P C -1
H34 H 1.096486 1.027086 0.334372 0.145 Uiso 0.33 1 calc R U P C -1
H35 H 1.036259 0.904366 0.343221 0.145 Uiso 0.33 1 calc R U P C -1
C18 C 0.9066(16) 0.9110(16) 0.3641(3) 0.040(4) Uani 0.33 1 d . U P C -1
H30 H 0.904514 0.841461 0.361098 0.060 Uiso 0.33 1 calc R U P C -1
H31 H 0.838984 0.907681 0.359215 0.060 Uiso 0.33 1 calc R U P C -1
H32 H 0.911886 0.922646 0.378596 0.060 Uiso 0.33 1 calc R U P C -1
F8 F 0.7242(15) 0.4393(14) 0.3673(4) 0.111(7) Uani 0.3 1 d . . P B 2
F9 F 0.6034(17) 0.3776(19) 0.3422(4) 0.141(10) Uani 0.3 1 d . . P B 2
O10 O 0.984(2) 1.0958(17) 0.3510(5) 0.077(6) Uani 0.33 1 d . U P C -1
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'
Br Br -0.2901 2.4595 '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'
Fe Fe 0.3463 0.8444 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N00A Fe02 N00A 96.00(17) 3_675 . ?
N00A Fe02 N00A 96.00(17) 3_675 2_765 ?
N00A Fe02 N00A 96.00(17) . 2_765 ?
N00A Fe02 N009 176.01(16) 3_675 . ?
N00A Fe02 N009 81.67(17) . . ?
N00A Fe02 N009 87.48(15) 2_765 . ?
N00A Fe02 N009 81.67(17) 3_675 3_675 ?
N00A Fe02 N009 87.49(16) . 3_675 ?
N00A Fe02 N009 176.01(16) 2_765 3_675 ?
N009 Fe02 N009 94.96(16) . 3_675 ?
N00A Fe02 N009 87.49(16) 3_675 2_765 ?
N00A Fe02 N009 176.01(16) . 2_765 ?
N00A Fe02 N009 81.67(17) 2_765 2_765 ?
N009 Fe02 N009 94.96(16) . 2_765 ?
N009 Fe02 N009 94.95(16) 3_675 2_765 ?
F007 P003 F007 90.7(2) . 2_665 ?
F007 P003 F007 90.7(2) . 3_565 ?
F007 P003 F007 90.7(2) 2_665 3_565 ?
F007 P003 F005 178.9(2) . 2_665 ?
F007 P003 F005 89.76(18) 2_665 2_665 ?
F007 P003 F005 90.26(19) 3_565 2_665 ?
F007 P003 F005 89.75(18) . . ?
F007 P003 F005 90.26(19) 2_665 . ?
F007 P003 F005 178.9(2) 3_565 . ?
F005 P003 F005 89.3(2) 2_665 . ?
F007 P003 F005 90.25(19) . 3_565 ?
F007 P003 F005 178.9(2) 2_665 3_565 ?
F007 P003 F005 89.75(18) 3_565 3_565 ?
F005 P003 F005 89.3(2) 2_665 3_565 ?
F005 P003 F005 89.3(2) . 3_565 ?
F00X P4 F00X 97.5(5) 3_665 2_655 ?
F00X P4 F00X 97.5(5) 3_665 . ?
F00X P4 F00X 97.5(5) 2_655 . ?
F00X P4 F00V 87.7(4) 3_665 3_665 ?
F00X P4 F00V 89.7(4) 2_655 3_665 ?
F00X P4 F00V 170.6(5) . 3_665 ?
F00X P4 F00V 89.7(4) 3_665 . ?
F00X P4 F00V 170.5(5) 2_655 . ?
F00X P4 F00V 87.7(4) . . ?
F00V P4 F00V 84.4(4) 3_665 . ?
F00X P4 F00V 170.5(5) 3_665 2_655 ?
F00X P4 F00V 87.7(4) 2_655 2_655 ?
F00X P4 F00V 89.7(4) . 2_655 ?
F00V P4 F00V 84.4(4) 3_665 2_655 ?
F00V P4 F00V 84.4(4) . 2_655 ?
C00B O006 C00U 118.2(4) . . ?
C00N O008 C00W 110.8(4) . . ?
C00I N009 C00D 118.4(4) . . ?
C00I N009 Fe02 126.7(3) . . ?
C00D N009 Fe02 114.8(3) . . ?
C00H N00A C00J 118.6(4) . . ?
C00H N00A Fe02 126.7(3) . . ?
C00J N00A Fe02 114.7(3) . . ?
O006 C00B C00G 124.7(4) . . ?
O006 C00B C00E 114.7(4) . . ?
C00G C00B C00E 120.6(4) . . ?
C00E C00C C00M 118.8(4) . . ?
C00E C00C C00F 121.9(5) . . ?
C00M C00C C00F 119.2(5) . . ?
N009 C00D C00R 120.9(5) . . ?
N009 C00D C00J 114.3(4) . . ?
C00R C00D C00J 124.7(5) . . ?
C00C C00E C00B 121.0(4) . . ?
C00C C00F C00C 111.6(3) . 2_765 ?
C00C C00F C00C 111.6(3) . 3_675 ?
C00C C00F C00C 111.6(3) 2_765 3_675 ?
C00L C00G C00B 117.9(4) . . ?
N00A C00H C00Q 121.8(5) . . ?
N009 C00I C00K 123.3(5) . . ?
N00A C00J C00O 120.9(5) . . ?
N00A C00J C00D 114.2(4) . . ?
C00O C00J C00D 124.9(5) . . ?
C00T C00K C00I 117.5(5) . . ?
C00T C00K C00N 122.1(5) . . ?
C00I C00K C00N 120.3(5) . . ?
C00G C00L C00M 121.3(5) . . ?
C00C C00M C00L 120.3(5) . . ?
O008 C00N C00K 108.4(4) . . ?
C00S C00O C00J 120.3(5) . . ?
C00S C00Q C00H 119.7(5) . . ?
C00S C00Q Br01 121.3(4) . . ?
C00H C00Q Br01 119.0(4) . . ?
C00T C00R C00D 120.0(5) . . ?
C00O C00S C00Q 118.6(5) . . ?
C00R C00T C00K 119.7(5) . . ?
O006 C00U C00W 106.3(4) . . ?
O008 C00W C00U 109.7(5) . . ?
O00P C010 C011 121.2(8) . . ?
O00P C010 C012 122.4(8) . . ?
C011 C010 C012 116.4(7) . . ?
C19 C14 C18 120(2) . . ?
C19 C14 O10 126(2) . . ?
C18 C14 O10 112.1(13) . . ?
F8 P5 F8 95.9(13) . 2_655 ?
F8 P5 F8 95.9(13) 3_665 2_655 ?
F8 P5 F9 81.8(13) . 3_665 ?
F8 P5 F9 92.3(11) 3_665 3_665 ?
F8 P5 F9 171.7(12) 2_655 3_665 ?
F9 P5 F9 90.3(14) 2_655 3_665 ?
F8 P5 F9 92.3(11) . . ?
F8 P5 F9 171.7(12) 3_665 . ?
F8 P5 F9 81.8(13) 2_655 . ?
F9 P5 F9 90.3(14) 2_655 . ?
F9 P5 F9 90.3(14) 3_665 . ?
P5 F9 F9 94.7(7) . 18_545 ?
P5 F9 F9 94.7(7) . 17 ?
F9 F9 F9 80(2) 18_545 17 ?
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
Br01 C00Q 1.886(6) . ?
Fe02 N00A 1.969(4) 3_675 ?
Fe02 N00A 1.969(4) . ?
Fe02 N00A 1.969(4) 2_765 ?
Fe02 N009 1.973(4) . ?
Fe02 N009 1.973(4) 3_675 ?
Fe02 N009 1.973(4) 2_765 ?
P003 F007 1.604(4) . ?
P003 F007 1.604(4) 2_665 ?
P003 F007 1.604(4) 3_565 ?
P003 F005 1.608(4) 2_665 ?
P003 F005 1.608(4) . ?
P003 F005 1.608(4) 3_565 ?
P4 F00X 1.517(7) 3_665 ?
P4 F00X 1.517(7) 2_655 ?
P4 F00X 1.517(7) . ?
P4 F00V 1.666(6) 3_665 ?
P4 F00V 1.666(6) . ?
P4 F00V 1.666(6) 2_655 ?
O006 C00B 1.371(6) . ?
O006 C00U 1.435(6) . ?
O008 C00N 1.417(6) . ?
O008 C00W 1.425(7) . ?
N009 C00I 1.345(6) . ?
N009 C00D 1.362(6) . ?
N00A C00H 1.340(7) . ?
N00A C00J 1.368(6) . ?
C00B C00G 1.397(7) . ?
C00B C00E 1.402(6) . ?
C00C C00E 1.380(7) . ?
C00C C00M 1.391(7) . ?
C00C C00F 1.537(5) . ?
C00D C00R 1.393(7) . ?
C00D C00J 1.455(7) . ?
C00G C00L 1.391(8) . ?
C00H C00Q 1.397(7) . ?
C00I C00K 1.395(7) . ?
C00J C00O 1.404(7) . ?
C00K C00T 1.392(7) . ?
C00K C00N 1.508(7) . ?
C00L C00M 1.399(7) . ?
C00O C00S 1.358(8) . ?
O00P C010 1.230(8) . ?
C00Q C00S 1.387(8) . ?
C00R C00T 1.372(8) . ?
C00U C00W 1.503(8) . ?
C010 C011 1.441(11) . ?
C010 C012 1.522(11) . ?
C14 C19 1.24(5) . ?
C14 C18 1.424(19) . ?
C14 O10 1.486(19) . ?
P5 F8 1.499(19) . ?
P5 F8 1.499(19) 3_665 ?
P5 F8 1.499(19) 2_655 ?
P5 F9 1.60(3) 2_655 ?
P5 F9 1.60(3) 3_665 ?
P5 F9 1.60(3) . ?
F9 F9 1.76(4) 18_545 ?
F9 F9 1.76(4) 17 ?
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
C00U O006 C00B C00G -1.3(7) . . . . ?
C00U O006 C00B C00E 177.6(5) . . . . ?
C00I N009 C00D C00R -0.5(7) . . . . ?
Fe02 N009 C00D C00R -178.7(4) . . . . ?
C00I N009 C00D C00J 177.3(4) . . . . ?
Fe02 N009 C00D C00J -0.9(5) . . . . ?
C00M C00C C00E C00B -0.9(7) . . . . ?
C00F C00C C00E C00B 175.9(4) . . . . ?
O006 C00B C00E C00C -179.0(4) . . . . ?
C00G C00B C00E C00C 0.0(7) . . . . ?
C00E C00C C00F C00C 36.4(7) . . . 2_765 ?
C00M C00C C00F C00C -146.9(5) . . . 2_765 ?
C00E C00C C00F C00C -89.2(5) . . . 3_675 ?
C00M C00C C00F C00C 87.5(7) . . . 3_675 ?
O006 C00B C00G C00L -179.9(5) . . . . ?
C00E C00B C00G C00L 1.3(7) . . . . ?
C00J N00A C00H C00Q -1.0(7) . . . . ?
Fe02 N00A C00H C00Q 175.5(4) . . . . ?
C00D N009 C00I C00K -0.1(7) . . . . ?
Fe02 N009 C00I C00K 177.8(4) . . . . ?
C00H N00A C00J C00O 3.4(7) . . . . ?
Fe02 N00A C00J C00O -173.5(4) . . . . ?
C00H N00A C00J C00D -177.1(4) . . . . ?
Fe02 N00A C00J C00D 6.0(5) . . . . ?
N009 C00D C00J N00A -3.3(6) . . . . ?
C00R C00D C00J N00A 174.4(5) . . . . ?
N009 C00D C00J C00O 176.2(5) . . . . ?
C00R C00D C00J C00O -6.1(8) . . . . ?
N009 C00I C00K C00T 1.4(7) . . . . ?
N009 C00I C00K C00N -177.2(4) . . . . ?
C00B C00G C00L C00M -1.6(7) . . . . ?
C00E C00C C00M C00L 0.5(7) . . . . ?
C00F C00C C00M C00L -176.3(4) . . . . ?
C00G C00L C00M C00C 0.8(7) . . . . ?
C00W O008 C00N C00K -166.7(4) . . . . ?
C00T C00K C00N O008 55.5(6) . . . . ?
C00I C00K C00N O008 -126.1(5) . . . . ?
N00A C00J C00O C00S -2.9(8) . . . . ?
C00D C00J C00O C00S 177.6(5) . . . . ?
N00A C00H C00Q C00S -1.9(8) . . . . ?
N00A C00H C00Q Br01 176.9(4) . . . . ?
N009 C00D C00R C00T -0.2(8) . . . . ?
C00J C00D C00R C00T -177.8(5) . . . . ?
C00J C00O C00S C00Q 0.0(8) . . . . ?
C00H C00Q C00S C00O 2.3(8) . . . . ?
Br01 C00Q C00S C00O -176.4(4) . . . . ?
C00D C00R C00T C00K 1.5(8) . . . . ?
C00I C00K C00T C00R -2.0(8) . . . . ?
C00N C00K C00T C00R 176.5(5) . . . . ?
C00B O006 C00U C00W 179.2(5) . . . . ?
C00N O008 C00W C00U -166.8(4) . . . . ?
O006 C00U C00W O008 74.1(6) . . . . ?
F8 P5 F9 F9 167.1(16) . . . 18_545 ?
F8 P5 F9 F9 -97.3(16) 2_655 . . 18_545 ?
F9 P5 F9 F9 -5.1(17) 2_655 . . 18_545 ?
F9 P5 F9 F9 85.3(8) 3_665 . . 18_545 ?
F8 P5 F9 F9 86.9(15) . . . 17 ?
F8 P5 F9 F9 -177.6(14) 2_655 . . 17 ?
F9 P5 F9 F9 -85.3(8) 2_655 . . 17 ?
F9 P5 F9 F9 5.1(17) 3_665 . . 17 ?
