#------------------------------------------------------------------------------
#$Date: 2024-08-07 01:05:31 +0300 (Wed, 07 Aug 2024) $
#$Revision: 293995 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/31/2023166.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2023166
loop_
_publ_author_name
'Wong, Kelsey C.'
'Reinheimer, Eric W.'
'Nataro, Chip'
'Griffith, Daniel R.'
_publ_section_title
;
Crystal structure of
tricarbon-yl[η4-6-exo-(tri-phenyl-phosphino)cyclo-hepta-2,4-dien-1-one]iron(0)
tetra-fluoro-borate.
;
_journal_coeditor_code VU2002
_journal_issue 'Pt 7'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first 746
_journal_page_last 750
_journal_paper_doi 10.1107/S2056989024005747
_journal_volume 80
_journal_year 2024
_chemical_formula_iupac '[Fe (C28 H22 O4) (C O)3] B F4, 0.5C H2 Cl2'
_chemical_formula_moiety '2(C28 H22 Fe O4 P +), 2(B F4 -), C H2 Cl2'
_chemical_formula_sum 'C28.5 H23 B Cl F4 Fe O4 P'
_chemical_formula_weight 638.5701
_chemical_name_systematic
;
Tricarbonyl[\h^4^-6-exo-(triphenylphosphino)cyclohepta-2,4-dien-1-one]\
iron(0) tetrafluoroborate dichloromethane hemisolvate
;
_space_group_crystal_system triclinic
_space_group_IT_number 2
_space_group_name_Hall '-P 1'
_space_group_name_H-M_alt 'P -1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary dual
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_cell_angle_alpha 86.993(2)
_cell_angle_beta 82.468(2)
_cell_angle_gamma 77.300(2)
_cell_formula_units_Z 4
_cell_length_a 9.9343(2)
_cell_length_b 10.9767(3)
_cell_length_c 26.4168(6)
_cell_measurement_reflns_used 14608
_cell_measurement_temperature 99.96(18)
_cell_measurement_theta_max 25.9240
_cell_measurement_theta_min 2.3160
_cell_volume 2785.09(12)
_computing_cell_refinement
;
CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)
;
_computing_data_collection
;
CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)
;
_computing_data_reduction
;
CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)
;
_computing_molecular_graphics
;
Olex2 1.3-ac4 (Dolomanov et al., 2009)
;
_computing_publication_material
;
Olex2 1.3-ac4 (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
SHELXL2016/6 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 99.96(18)
_diffrn_detector 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device 'two-circle diffractometer'
_diffrn_measurement_device_type 'Rigaku Oxford Diffraction XtaLAB Mini II'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_probe x-ray
_diffrn_radiation_type 'Mo K\a'
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0540
_diffrn_reflns_av_unetI/netI 0.0468
_diffrn_reflns_limit_h_max 11
_diffrn_reflns_limit_h_min -11
_diffrn_reflns_limit_k_max 13
_diffrn_reflns_limit_k_min -13
_diffrn_reflns_limit_l_max 31
_diffrn_reflns_limit_l_min -31
_diffrn_reflns_number 59046
_diffrn_reflns_theta_full 25.123
_diffrn_reflns_theta_max 25.123
_diffrn_reflns_theta_min 2.038
_diffrn_source 'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu 0.756
_exptl_absorpt_correction_T_max 0.969
_exptl_absorpt_correction_T_min 0.841
_exptl_absorpt_correction_type analytical
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2023)
;
_exptl_crystal_colour yellow
_exptl_crystal_density_diffrn 1.523
_exptl_crystal_description block
_exptl_crystal_F_000 1300
_exptl_crystal_size_max 0.3
_exptl_crystal_size_mid 0.14
_exptl_crystal_size_min 0.08
_refine_diff_density_max 0.538
_refine_diff_density_min -0.430
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.029
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 730
_refine_ls_number_reflns 9882
_refine_ls_number_restraints 9
_refine_ls_restrained_S_all 1.029
_refine_ls_R_factor_all 0.0606
_refine_ls_R_factor_gt 0.0409
_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/[\s^2^(Fo^2^)+(0.0554P)^2^+0.9998P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0957
_refine_ls_wR_factor_ref 0.1032
_reflns_number_gt 7785
_reflns_number_total 9882
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file vu2002.cif
_cod_data_source_block I
_cod_depositor_comments 'Adding full bibliography for 2023166.cif.'
_cod_original_formula_sum 'C28.50 H23 B Cl F4 Fe O4 P'
_cod_database_code 2023166
_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 0.805
_shelx_estimated_absorpt_t_max 0.942
_shelx_hkl_file
;
0 0 3 1.66058 0.94071 4
0 0 3 2.42371 1.07280 8
0 0 3 3.43423 1.14205 7
0 0 -3 10.5010 1.40645 5
0 0 3 7.73333 0.96150 6
0 0 -3 0.31090 0.78958 6
0 0 3 6.95008 1.07247 5
0 0 -3 10.9534 1.53695 1
0 0 3 4.73332 1.13823 1
0 0 -3 2.21643 0.86653 2
0 0 3 9.81856 1.14501 2
0 0 -4 2754.58 125.756 1
0 0 4 2858.02 125.807 1
0 0 4 2823.67 125.751 4
0 0 4 2825.13 125.798 8
0 0 4 2806.96 125.793 7
0 0 -4 2777.69 125.433 3
0 0 4 2705.96 125.428 3
0 0 -4 2751.15 125.630 6
0 0 4 2892.90 125.634 6
0 0 -4 2761.31 125.635 5
0 0 4 2741.91 125.644 5
0 0 4 2728.50 125.617 2
0 0 -4 3031.67 125.691 2
0 0 5 1.94016 2.75749 1
0 0 5 0.49870 1.58824 2
0 0 -5 0.32165 2.61049 1
0 0 -5 0.62264 1.70246 2
0 0 -5 0.47065 1.31880 10
0 0 5-0.04991 1.64357 10
0 0 5-0.45447 2.42157 8
0 0 -5 0.76333 1.38766 3
0 0 5 0.92794 1.54621 3
0 0 5 2.72976 2.39182 7
0 0 -5 0.34434 2.35098 5
0 0 5 1.58568 1.52754 6
0 0 5-3.11905 2.69940 5
0 0 -5-1.91316 1.92228 6
0 0 5 1.66101 2.15766 4
0 0 -6 4065.96 175.113 2
0 0 6 4047.74 175.045 2
0 0 6 3822.73 175.295 1
0 0 -6 4196.20 175.311 1
0 0 -6 3870.97 174.717 10
0 0 6 3746.03 174.734 10
0 0 6 3830.63 175.295 7
0 0 6 3724.27 175.285 8
0 0 -6 3820.11 174.739 3
0 0 6 3868.81 174.750 3
0 0 6 4187.02 175.065 6
0 0 -6 4062.77 175.103 6
0 0 -6 3828.16 175.048 5
0 0 6 3678.46 175.053 5
0 0 6 3875.14 175.212 4
0 0 -7 11.9705 2.46637 2
0 0 -7 5.85216 1.91860 2
0 0 7 17.6488 3.67926 1
0 0 7 11.1121 2.23568 2
0 0 -7 7.83261 3.33661 1
0 0 7 10.1360 2.21067 10
0 0 -7 10.4414 1.75123 10
0 0 7 17.8918 3.64374 8
0 0 -7 14.3173 3.25415 8
0 0 -7 12.4798 2.00757 3
0 0 7 7.91938 1.82983 3
0 0 7 19.3703 3.68740 7
0 0 -7 11.3719 3.14747 7
0 0 7 17.3370 3.29247 5
0 0 -7 10.1137 2.93060 5
0 0 7 8.67393 2.21820 6
0 0 -7 8.09731 2.59622 6
0 0 7 18.1145 3.08899 4
0 0 -8 26.5271 2.98066 2
0 0 -8 18.5454 2.48143 2
0 0 -8 29.1811 3.82020 1
0 0 8 24.3842 4.00901 1
0 0 8 27.3866 2.73076 2
0 0 -8 23.2132 2.24856 10
0 0 8 30.6922 2.58171 10
0 0 -8 23.5102 3.69423 8
0 0 8 25.4225 3.90851 8
0 0 8 29.6191 2.40764 3
0 0 -8 28.8774 2.45233 3
0 0 -8 28.9138 3.78203 7
0 0 8 26.0169 3.88165 7
0 0 -8 23.7621 3.27458 5
0 0 -8 28.3038 3.05899 6
0 0 8 28.4843 2.90095 6
0 0 8 23.2094 3.30381 5
0 0 8 25.9358 3.33785 4
0 0 -9-0.65536 2.33098 2
0 0 -9 0.33646 1.99738 2
0 0 9-1.44751 2.08982 2
0 0 9 3.58347 3.54317 1
0 0 -9-3.93223 3.36161 1
0 0 9-2.41252 2.04911 10
0 0 -9-0.64649 1.64162 10
0 0 -9 3.69231 3.07658 8
0 0 9 2.51799 3.47398 8
0 0 9-0.72207 1.78607 3
0 0 -9 0.08970 1.85244 3
0 0 9 3.79154 3.40987 7
0 0 -9-0.55322 2.93674 7
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0 0 9-1.48061 3.02972 5
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0 0 -9 3.05481 1.86285 4
0 0 9-4.02431 2.84941 4
0 0 -10 483.335 22.8363 2
0 0 -10 518.906 23.1840 1
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0 0 10 468.776 22.1731 10
0 0 -10 480.972 22.1040 10
0 0 10 491.905 23.3979 7
0 0 10 476.053 23.3290 8
0 0 -10 469.327 23.0593 8
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0 0 10 480.811 23.0665 4
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0 0 11 115.948 7.58296 1
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0 0 -11 101.907 5.60451 10
0 0 -11 116.152 7.02254 8
0 0 -11 103.660 6.86759 7
0 0 11 116.006 7.46287 7
0 0 11 110.087 7.31176 8
0 0 -11 101.911 5.77523 3
0 0 11 104.451 5.74066 3
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0 0 11 85.9549 6.07280 6
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0 0 -15 5.80245 2.13009 3
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11 3 -6 62.2407 8.61992 3
11 3 -6 49.5842 7.75485 6
-11 -3 5 12.2084 6.04747 9
11 3 -5 18.9601 7.02303 3
11 3 -5 14.6150 6.29724 6
-11 -3 4-1.50839 5.85399 9
11 3 -4 3.81923 5.53014 6
11 3 -4-6.31819 6.57379 3
-11 -3 3-2.23944 5.40419 9
11 3 -3 10.6296 5.83386 6
11 3 -3-0.79139 5.85955 3
-11 -3 3-3.61223 5.52260 6
-11 -3 2 12.5650 6.20324 9
11 3 -2 21.8896 6.59829 6
-11 -3 2 15.7752 6.04685 6
11 3 -2 22.1375 6.71333 3
-11 -3 1 3.55633 5.46726 6
11 3 -1 4.74565 6.11015 3
-11 -3 1 2.93027 5.42619 9
11 3 -1 2.85875 5.57692 10
-11 -3 0 13.4335 5.66909 6
11 3 0 8.70553 6.00524 3
-11 -3 0 4.36107 5.63256 9
11 3 0 16.0083 6.20435 10
-11 -3 -1 44.2904 6.83333 6
11 3 1 25.2976 7.35311 3
11 3 1 30.3777 7.00188 10
-11 -3 -1 18.7534 6.39625 9
-11 -3 -2 8.39588 5.67908 6
11 3 2 10.2956 6.06294 3
11 3 2 9.79785 6.11618 10
-11 -3 -2 2.15085 5.40516 9
-11 -3 -3 0.69639 5.24049 6
11 3 3-3.95306 6.07476 3
-11 -3 -3-2.13878 5.47789 9
11 3 3 3.82791 6.17529 10
-11 -3 -4 163.248 12.0287 6
11 3 4 143.559 12.2444 3
11 3 4 157.895 12.4809 10
-11 -3 -4 135.682 11.7991 9
-11 -3 -5 24.2641 5.85674 6
11 3 5 23.6975 7.00856 3
-11 -3 -5 21.9786 6.13565 9
11 3 5 18.9605 6.98259 10
-11 -3 -6 35.3580 6.60836 6
11 3 6 26.0121 6.71591 3
-11 -3 -6 28.3408 6.35559 9
11 3 6 24.8467 7.97527 10
-11 -3 -7-9.02303 5.59888 6
-11 -3 -7 5.69105 5.52184 9
11 3 7 4.06406 6.93989 10
11 3 7-2.36979 6.10074 3
-11 -3 -8 31.9969 6.58320 6
-11 -3 -8 37.0817 6.69388 9
11 3 8 49.4256 8.11757 10
11 3 8 27.5737 7.04582 3
11 3 9 11.6968 6.77203 10
-11 -3 -9 3.48706 5.22251 6
-11 -3 -9-3.58328 5.53675 9
11 3 9 6.58608 6.77012 5
11 3 9 6.29193 6.22731 3
11 3 10 99.7858 10.4177 10
-11 -3 -10 67.9267 8.39636 6
-11 -3 -10 86.4871 8.97129 9
11 3 10 82.5099 9.98307 5
11 3 10 72.4612 9.03632 3
11 3 11-0.85605 7.03185 10
-11 -3 -11-5.62698 5.54075 6
-11 -3 -11-0.72602 5.80180 9
11 3 11 2.30652 6.83017 5
11 3 11 3.14142 6.15641 3
11 3 12 58.9000 8.97696 10
-11 -3 -12 54.4294 7.66077 6
-11 -3 -12 57.1345 7.95119 9
11 3 12 48.8011 8.98087 5
11 3 12 54.0764 7.96004 3
11 3 13 18.3749 7.59374 10
-11 -3 -13-4.97967 5.92212 6
-11 -3 -13 11.0990 5.77277 9
11 3 13-7.25714 7.66590 5
11 3 13 1.56343 5.88355 3
11 3 14 39.7873 8.68078 10
-11 -3 -14 73.6327 7.97098 6
-11 -3 -14 43.3388 7.64623 9
11 3 14 65.1309 9.84724 5
11 3 14 46.9555 7.85733 3
11 3 15 18.7568 7.44775 10
-11 -3 -15 9.82376 5.45758 9
-11 -3 -15 9.34005 5.59438 6
11 3 15 17.7209 8.24493 5
11 3 15 1.56002 5.88672 3
-11 -4 7 15.0695 6.20496 9
11 4 -7 3.95950 6.00968 6
-11 -4 7 7.52444 5.22374 2
11 4 -7 18.2698 6.42490 3
-11 -4 6 7.06338 5.62750 9
11 4 -6 15.9243 6.37271 3
11 4 -6 3.14963 5.51207 6
-11 -4 5 8.53772 5.94968 9
11 4 -5 12.7127 6.18282 3
11 4 -5 8.59963 6.08405 6
-11 -4 4 13.0465 6.08612 9
11 4 -4 19.8782 6.48151 3
11 4 -4 14.7269 6.11650 6
-11 -4 3 0.75857 5.73880 9
11 4 -3 1.59120 6.14432 3
11 4 -3 0.76882 5.62969 6
-11 -4 2 136.533 11.5332 9
11 4 -2 133.606 11.5317 6
11 4 -2 130.188 11.5939 3
-11 -4 1 8.17008 5.41016 9
11 4 -1 2.27548 5.06674 6
11 4 -1 5.55713 6.34586 3
-11 -4 1-0.72103 5.34090 6
-11 -4 0 0.73612 5.37279 9
11 4 0 1.44348 6.04497 10
11 4 0 9.04500 5.77402 6
-11 -4 0 11.4455 5.75542 6
11 4 0 22.1633 6.36606 3
-11 -4 -1 9.22922 5.65051 6
11 4 1 2.37489 5.99266 3
-11 -4 -1 1.45968 5.55450 9
11 4 1 7.35699 6.23287 10
-11 -4 -2 24.6872 6.43012 6
11 4 2 24.4547 6.84440 3
11 4 2 31.4684 7.50132 10
-11 -4 -2 29.0060 6.35989 9
-11 -4 -3 14.7282 5.84925 6
11 4 3 2.36195 5.87298 3
-11 -4 -3 7.20671 5.46448 9
11 4 3 9.91932 6.47105 10
-11 -4 -4 36.3442 6.69501 6
11 4 4 35.3089 7.24155 3
-11 -4 -4 48.7545 7.10151 9
11 4 4 26.3816 7.48714 10
-11 -4 -5 7.65513 5.51636 6
11 4 5 10.9747 6.24162 3
11 4 5 7.09818 6.18944 10
-11 -4 -5 2.14439 5.30067 9
-11 -4 -6 11.7984 5.60408 6
11 4 6 14.0560 6.41353 3
-11 -4 -6 14.2676 5.78518 9
11 4 6 13.6218 6.86724 10
-11 -4 -7 11.0837 5.51690 6
-11 -4 -7 12.1329 5.97305 9
11 4 7 0.81437 7.15693 10
11 4 7 0.77783 5.79775 3
-11 -4 -8 28.3857 6.23373 6
-11 -4 -8 20.0204 6.14019 9
11 4 8 31.8873 7.01481 3
-11 -4 -9 2.07974 5.48741 6
-11 -4 -9 3.59245 5.31994 9
11 4 9 8.38063 6.79124 10
11 4 9-6.19890 6.27912 3
-11 -4 -10 13.8833 5.31315 6
-11 -4 -10 25.9858 6.24068 9
11 4 10 19.5431 7.35870 10
11 4 10 14.6604 6.36113 3
11 4 11 15.5092 7.69028 10
-11 -4 -11 3.47930 5.38375 6
-11 -4 -11 4.35699 5.50312 9
11 4 11 9.03775 7.16677 5
11 4 11 9.25536 6.05468 3
11 4 12 27.8927 7.93270 10
-11 -4 -12 39.1186 6.81483 6
-11 -4 -12 25.6108 6.63222 9
11 4 12 44.1041 8.65497 5
11 4 12 26.8888 7.07485 3
11 4 13 2.64621 7.05074 10
-11 -4 -13 5.60674 5.49646 6
-11 -4 -13 4.42756 5.52604 9
11 4 13-1.58640 7.07533 5
11 4 13 6.12032 6.20174 3
11 4 14 136.662 12.2654 10
-11 -4 -14 108.323 9.98794 6
-11 -4 -14 122.273 10.6065 9
11 4 14 104.158 11.9380 5
11 4 14 107.363 10.8282 3
11 4 15 7.21934 7.47434 10
-11 -4 -15 23.3446 6.27492 9
-11 -4 -15 13.4444 5.82327 6
11 4 15 14.1665 8.40891 5
11 4 15 12.8786 6.11743 3
-11 -5 6 2.39091 5.77366 9
11 5 -6 3.99182 5.97959 6
-11 -5 6 4.23052 5.25349 2
11 5 -6 9.68955 6.54664 3
-11 -5 5 70.9117 8.80834 9
11 5 -5 71.9758 8.92298 6
-11 -5 5 62.8787 8.02859 2
11 5 -5 71.5534 9.03098 3
-11 -5 4 62.3295 8.45576 9
11 5 -4 67.5344 8.51499 6
-11 -5 4 67.2325 7.82963 2
11 5 -4 58.6649 8.48772 3
-11 -5 3 24.6513 6.48890 9
11 5 -3 15.5955 6.70443 6
-11 -5 3 16.0064 6.07446 2
11 5 -3 38.5710 7.87810 3
-11 -5 2 42.6438 7.16983 9
11 5 -2 26.4073 7.22937 3
-11 -5 2 36.6950 6.13831 2
11 5 -2 34.7931 7.27454 6
-11 -5 1-5.27224 5.61213 9
11 5 -1 15.9889 6.60019 3
-11 -5 1 1.93398 4.85691 2
11 5 -1 17.6487 6.16520 6
-11 -5 0 13.4167 6.05155 9
11 5 0 8.38066 6.12826 6
11 5 0 3.18244 6.09334 3
-11 -5 -1 4.43104 5.37709 9
11 5 1-5.15185 6.28361 10
11 5 1-1.51219 5.56737 6
11 5 1-4.76458 6.03894 3
-11 -5 -1 4.31276 5.29271 6
11 5 2 1.50095 6.61620 10
-11 -5 -2 4.39767 5.57439 9
11 5 2-1.50334 5.44225 6
-11 -5 -2 11.4140 5.78119 6
11 5 2-4.74212 5.85233 3
-11 -5 -3 4.25002 5.14231 6
11 5 3 3.93358 6.53084 3
11 5 3 14.5317 6.85676 10
-11 -5 -3 13.1068 5.60795 9
-11 -5 -4 108.343 9.92276 6
11 5 4 94.9881 10.3799 3
-11 -5 -4 113.672 10.1925 9
11 5 4 108.348 10.5848 10
-11 -5 -5 9.09771 5.80793 6
11 5 5 4.68624 5.75951 3
-11 -5 -5 8.64838 5.60249 9
11 5 5 4.75950 6.91813 10
-11 -5 -6 58.5524 7.43321 6
11 5 6 33.5113 7.66111 3
11 5 6 34.6739 8.08298 10
-11 -5 -6 38.0751 6.85352 9
-11 -5 -7 23.6009 6.11981 6
11 5 7 44.9522 7.47087 3
11 5 7 36.8913 8.08552 10
-11 -5 -7 44.4706 6.94114 9
-11 -5 -8 145.301 11.2143 6
-11 -5 -8 126.343 11.1360 9
11 5 8 142.361 12.4899 10
11 5 8 117.217 11.0278 3
-11 -5 -9-5.52467 5.69797 6
-11 -5 -9 5.75129 5.74503 9
11 5 9 5.91888 6.72506 10
11 5 9 1.53615 5.68705 3
-11 -5 -10 8.28477 5.50353 6
-11 -5 -10 9.39380 5.73170 9
11 5 10 3.43892 6.97662 10
11 5 10 10.6946 5.88126 3
-11 -5 -11 3.45021 5.46570 6
-11 -5 -11 9.43950 5.66760 9
11 5 11 5.22603 7.15743 10
11 5 11 0.75936 5.83816 3
-11 -5 -12 11.0515 5.40422 6
-11 -5 -12 10.2282 5.90795 9
11 5 12 12.3582 7.67163 10
11 5 12 4.53057 6.10517 3
11 5 13-2.68603 7.48543 10
-11 -5 -13 3.46063 5.18175 6
-11 -5 -13-0.73629 5.39246 9
11 5 13 3.90117 7.49148 5
11 5 13 8.25481 6.38147 3
11 5 14 39.8560 9.35916 10
-11 -5 -14 55.7371 8.05826 9
-11 -5 -14 53.3858 7.32784 6
11 5 14 42.4413 9.22018 5
11 5 14 53.7716 7.90594 3
-11 -6 4 54.4701 8.15619 9
11 6 -4 53.2528 7.77899 6
-11 -6 4 56.1485 7.51833 2
11 6 -4 41.6799 8.00463 3
-11 -6 3 21.0630 6.55025 9
11 6 -3 10.2607 5.71428 6
-11 -6 3 7.79976 5.61918 2
11 6 -3 20.3089 7.27011 3
-11 -6 2 15.4122 6.07704 9
11 6 -2 17.1897 5.94812 6
-11 -6 2 10.4799 5.38186 2
11 6 -2 17.8248 6.62885 3
-11 -6 1 39.6923 7.26198 9
11 6 -1 37.9995 7.22500 6
-11 -6 1 35.9058 6.85098 2
11 6 -1 10.4699 6.69507 3
-11 -6 0 64.1950 8.55872 9
11 6 0 75.3135 8.86759 6
-11 -6 0 76.2656 8.55563 2
11 6 0 93.9765 9.47976 3
-11 -6 -1 11.9643 5.85574 9
11 6 1 18.3110 5.88508 6
-11 -6 -1 6.72703 5.08859 2
11 6 1 11.1707 6.05839 3
-11 -6 -2 33.3511 6.92348 9
11 6 2 34.8293 7.72296 10
11 6 2 19.8987 6.88896 3
11 6 2 19.6981 6.15881 6
-11 -6 -2 22.6034 6.20910 2
11 6 3 7.72389 7.03471 10
-11 -6 -3 11.7666 5.87025 9
11 6 3 8.27202 5.49811 6
11 6 3 20.5622 6.65837 3
-11 -6 -3 11.8408 5.56874 2
-11 -6 -3 8.58953 5.49452 6
11 6 4 10.2372 7.05823 10
-11 -6 -4 5.84823 5.48387 9
11 6 4 15.6943 5.75385 6
11 6 4 13.3574 6.40654 3
-11 -6 -4-1.30332 5.45972 2
-11 -6 -4 9.23748 5.76955 6
-11 -6 -5 25.4520 6.20199 9
11 6 5 21.6572 7.31551 10
11 6 5 39.1674 7.42717 3
-11 -6 -5 15.5129 6.04453 6
-11 -6 -6-1.44730 5.99790 9
11 6 6 9.80556 6.83159 10
11 6 6 7.77841 6.00793 3
-11 -6 -6-2.10192 5.07338 6
11 6 7 14.1311 7.22208 10
-11 -6 -7 14.4404 6.20014 9
11 6 7-2.31726 6.29794 3
-11 -6 -7 11.1523 5.36747 6
-11 -6 -8 74.9424 8.81145 9
11 6 8 84.5417 10.7553 10
11 6 8 90.7144 9.18738 3
-11 -6 -8 76.9934 8.43623 6
-11 -6 -9 17.3381 6.03932 9
11 6 9 11.1651 7.76571 10
11 6 9 12.9798 5.77315 3
-11 -6 -9 8.96970 5.51640 6
-11 -6 -10 2.17039 5.24187 9
11 6 10 16.5544 8.06132 10
11 6 10 3.78947 5.45934 3
-11 -6 -10 3.44198 5.34731 6
-11 -6 -11-1.45168 5.34473 9
11 6 11-5.30550 7.67338 10
11 6 11 4.51241 5.77872 3
-11 -6 -11-2.74380 5.35076 6
-11 -6 -12 46.6844 7.33478 9
-11 -6 -12 32.1825 6.65984 6
11 6 12 41.2914 9.49768 10
11 6 12 32.9373 7.35830 3
-11 -7 1 5.41097 6.01973 9
11 7 -1 14.8645 6.18216 6
-11 -7 1 7.36511 6.01557 2
11 7 -1 18.0408 6.84309 3
-11 -7 0 33.6455 7.23264 9
11 7 0 53.4405 7.63445 6
-11 -7 0 36.4114 6.86175 2
11 7 0 32.6250 7.44954 3
-11 -7 -1 4.53838 5.69410 9
11 7 1 3.07323 5.30256 6
-11 -7 -1 4.32724 5.34213 2
11 7 1 1.61899 6.40925 3
-11 -7 -2 102.658 9.73214 9
11 7 2 98.9864 9.61153 6
-11 -7 -2 83.5758 9.10734 2
11 7 2 76.3157 9.53320 3
11 7 3 7.84395 7.18196 10
-11 -7 -3 5.94399 5.50664 9
11 7 3 3.77928 5.84233 6
-11 -7 -3 10.6258 5.69264 2
11 7 3-0.79891 6.01688 3
11 7 4 63.2204 9.38887 10
-11 -7 -4 58.2704 7.97273 9
11 7 4 59.4239 8.31641 3
11 7 4 65.9668 8.02438 6
-11 -7 -4 59.7185 8.18480 2
11 7 5 16.3099 7.65634 10
-11 -7 -5 7.32908 5.61395 9
-11 -7 -5 5.68387 5.49848 6
11 7 5 4.71477 5.70000 3
11 7 5 11.9049 5.55078 6
-11 -7 -5 5.57466 5.83613 2
11 7 6 21.6078 8.02301 10
-11 -7 -6 8.75189 5.57268 9
-11 -7 -6 7.75083 5.32991 6
11 7 6 3.12550 6.32582 3
11 7 6 23.6720 6.15423 6
-11 -7 -6 13.1457 5.83376 2
11 7 7-3.09997 5.95476 3
-11 -7 -7 2.90390 5.40468 9
11 7 7-2.53699 7.54112 10
-11 -7 -7-2.06910 5.35321 2
-11 -7 -7 6.29781 5.72219 6
11 7 8-0.76819 5.90262 3
11 7 8-5.16210 8.25994 10
-11 -7 -8 5.80634 5.40344 9
-11 -7 -8-1.37251 5.29988 2
-11 -7 -8-4.86269 5.28297 6
11 7 9 9.13440 5.79420 3
-11 -7 -9 5.51983 5.17060 6
-11 -7 -9 5.07245 5.65795 9
11 7 9 0.87526 7.74970 10
-11 -7 -9 5.46838 5.09497 2
0 0 0 0.00 0.00 0
TITL ER_proc in P-1
REM P-1 (#2 in standard setting)
CELL 0.71073 9.934276 10.976689 26.416839 86.9932 82.4676 77.2998
ZERR 2.00 0.000223 0.000255 0.000619 0.0019 0.0019 0.0019
LATT 1
SFAC C H B O F P Cl Fe
UNIT 114.00 92.00 4.00 16.00 16.00 4.00 4.00 4.00
REM CrysAlisPro recorded range (K): Min=99.8; max=100.1; aver:100.0
TEMP -173
SIZE 0.08 0.14 0.30
TREF
HKLF 4
END
;
_shelx_hkl_checksum 70236
_shelx_res_file
;
TITL er_proc_a.res in P-1
er_proc.res
created by SHELXL-2016/6 at 19:37:04 on 05-Mar-2024
REM Old TITL ER_proc in P-1
REM SHELXT solution in P-1
REM R1 0.107, Rweak 0.010, Alpha 0.074, Orientation as input
REM Formula found by SHELXT: C56 B3 O8 F8 P4 Fe2
CELL 0.71073 9.9343 10.9767 26.4168 86.993 82.468 77.3
ZERR 2 0.0002 0.0003 0.0006 0.002 0.002 0.002
LATT 1
SFAC C H B Cl F Fe O P
UNIT 114 92 4 4 16 4 16 4
EQIV $1 -1+X,+Y,+Z
EQIV $2 2-X,1-Y,2-Z
EQIV $3 2-X,1-Y,1-Z
EQIV $4 -1+X,1+Y,+Z
EQIV $5 1+X,-1+Y,+Z
EQIV $6 1-X,1-Y,2-Z
RIGU 0.001 0.001 Cl1A Cl2A C57A
L.S. 30
PLAN 5
SIZE 0.08 0.14 0.3
TEMP -173
CONF
HTAB C32 F5
HTAB C43 F6_$2
HTAB C44 O8_$6
HTAB C46 F7_$1
HTAB C49 O7_$4
HTAB C50 F6_$4
HTAB C52 O1
HTAB C53 F4_$1
HTAB C56 F6_$4
HTAB C2 F3_$3
HTAB C4 F4_$1
HTAB C7 O5
HTAB C13 F1_$3
HTAB C19 O2_$5
HTAB C28 O5
HTAB C57A F4
BOND $H
list 4
MORE -1
fmap 2
acta
SHEL 15 0.837
OMIT 0 1 0
OMIT 1 0 1
REM
REM
REM
WGHT 0.055400 0.999800
FVAR 0.24247
P2 8 0.498902 0.802343 0.855048 11.00000 0.01461 0.01113 =
0.01054 -0.00177 -0.00099 -0.00099
FE2 6 0.763383 0.400713 0.895507 11.00000 0.01283 0.01269 =
0.01317 -0.00078 -0.00068 -0.00214
O5 7 0.879675 0.493994 0.753942 11.00000 0.02229 0.02237 =
0.01696 -0.00528 0.00202 -0.00099
O6 7 0.641348 0.288141 0.817792 11.00000 0.03207 0.03053 =
0.02212 -0.00365 -0.00702 -0.01438
O7 7 0.980362 0.184943 0.923054 11.00000 0.02092 0.01800 =
0.02934 0.00232 -0.00388 -0.00229
O8 7 0.574278 0.348239 0.985875 11.00000 0.02968 0.03455 =
0.02031 0.00427 0.00538 -0.01108
C29 1 0.641699 0.582266 0.893153 11.00000 0.01488 0.01352 =
0.01228 -0.00138 0.00442 -0.00052
AFIX 13
H29 2 0.556816 0.593076 0.918838 11.00000 -1.20000
AFIX 0
C30 1 0.765503 0.579612 0.916608 11.00000 0.02041 0.01074 =
0.01488 -0.00019 -0.00408 -0.00496
AFIX 13
H30 2 0.756979 0.598566 0.953652 11.00000 -1.20000
AFIX 0
C31 1 0.896120 0.523039 0.891115 11.00000 0.01803 0.01207 =
0.01939 0.00189 -0.00505 -0.00618
AFIX 13
H31 2 0.977935 0.502297 0.910803 11.00000 -1.20000
AFIX 0
C32 1 0.908557 0.471330 0.841508 11.00000 0.01060 0.01417 =
0.02301 -0.00107 0.00093 -0.00348
AFIX 13
H32 2 0.997745 0.409752 0.832129 11.00000 -1.20000
AFIX 0
C33 1 0.844187 0.535267 0.797355 11.00000 0.01372 0.01405 =
0.01847 -0.00057 0.00344 -0.00590
C34 1 0.740874 0.659853 0.805067 11.00000 0.01953 0.01467 =
0.01279 -0.00034 0.00288 -0.00092
AFIX 23
H34A 2 0.713284 0.694001 0.771616 11.00000 -1.20000
H34B 2 0.786063 0.719880 0.819411 11.00000 -1.20000
AFIX 0
C35 1 0.609756 0.645546 0.841443 11.00000 0.01514 0.01113 =
0.01272 -0.00189 -0.00137 0.00112
AFIX 13
H35 2 0.556541 0.595660 0.824317 11.00000 -1.20000
AFIX 0
C36 1 0.686671 0.331380 0.848638 11.00000 0.01635 0.01615 =
0.01815 0.00358 0.00155 -0.00271
C37 1 0.897708 0.269344 0.911811 11.00000 0.01900 0.01658 =
0.01711 -0.00243 0.00035 -0.00656
C38 1 0.648250 0.368152 0.950960 11.00000 0.01874 0.01247 =
0.02042 0.00058 -0.00747 -0.00019
C39 1 0.593168 0.883378 0.890634 11.00000 0.01116 0.01030 =
0.01398 -0.00174 -0.00252 0.00099
C40 1 0.690088 0.948463 0.865056 11.00000 0.02034 0.01464 =
0.01321 -0.00072 0.00127 -0.00237
AFIX 43
H40 2 0.702505 0.953906 0.828798 11.00000 -1.20000
AFIX 0
C41 1 0.767601 1.004769 0.893041 11.00000 0.01566 0.02048 =
0.02186 -0.00266 0.00394 -0.00790
AFIX 43
H41 2 0.832112 1.049971 0.875878 11.00000 -1.20000
AFIX 0
C42 1 0.751068 0.995195 0.946426 11.00000 0.01639 0.02225 =
0.02154 -0.00890 -0.00350 -0.00198
AFIX 43
H42 2 0.803154 1.035219 0.965383 11.00000 -1.20000
AFIX 0
C43 1 0.659225 0.927713 0.971709 11.00000 0.01541 0.01744 =
0.01225 -0.00287 -0.00086 0.00108
AFIX 43
H43 2 0.650592 0.919132 1.007893 11.00000 -1.20000
AFIX 0
C44 1 0.579228 0.872226 0.944060 11.00000 0.01456 0.01043 =
0.01492 -0.00176 0.00218 -0.00061
AFIX 43
H44 2 0.515241 0.826836 0.961476 11.00000 -1.20000
AFIX 0
C45 1 0.338598 0.785477 0.892916 11.00000 0.01388 0.01510 =
0.01214 -0.00065 -0.00552 -0.00286
C46 1 0.301548 0.669579 0.901282 11.00000 0.01566 0.01609 =
0.01887 -0.00416 -0.00229 -0.00249
AFIX 43
H46 2 0.361384 0.596876 0.886685 11.00000 -1.20000
AFIX 0
C47 1 0.176784 0.660321 0.931044 11.00000 0.02019 0.02029 =
0.02407 0.00296 -0.00761 -0.00915
AFIX 43
H47 2 0.153518 0.581082 0.937688 11.00000 -1.20000
AFIX 0
C48 1 0.086716 0.767558 0.950921 11.00000 0.01203 0.02763 =
0.02156 -0.00147 -0.00271 -0.00537
AFIX 43
H48 2 0.000884 0.761797 0.970466 11.00000 -1.20000
AFIX 0
C49 1 0.122746 0.883653 0.942083 11.00000 0.01439 0.02150 =
0.01697 -0.00396 -0.00219 0.00155
AFIX 43
H49 2 0.060856 0.956466 0.955709 11.00000 -1.20000
AFIX 0
C50 1 0.247946 0.893997 0.913616 11.00000 0.01919 0.01272 =
0.01645 -0.00213 -0.00552 -0.00195
AFIX 43
H50 2 0.272247 0.973078 0.908149 11.00000 -1.20000
AFIX 0
C51 1 0.458624 0.893802 0.797825 11.00000 0.01512 0.01320 =
0.01256 -0.00019 -0.00033 -0.00047
C52 1 0.442496 0.836709 0.753486 11.00000 0.01614 0.01731 =
0.01738 -0.00418 -0.00005 -0.00414
AFIX 43
H52 2 0.456999 0.748360 0.752392 11.00000 -1.20000
AFIX 0
C53 1 0.404749 0.911215 0.710747 11.00000 0.01904 0.03201 =
0.01356 -0.00146 -0.00249 -0.00358
AFIX 43
H53 2 0.393439 0.873265 0.680526 11.00000 -1.20000
AFIX 0
C54 1 0.383891 1.039867 0.712405 11.00000 0.02688 0.03343 =
0.01601 0.00834 -0.00490 -0.00233
AFIX 43
H54 2 0.359061 1.089691 0.683175 11.00000 -1.20000
AFIX 0
C55 1 0.399042 1.097114 0.756710 11.00000 0.03430 0.01719 =
0.02689 0.00230 -0.00665 -0.00018
AFIX 43
H55 2 0.384692 1.185501 0.757477 11.00000 -1.20000
AFIX 0
C56 1 0.435270 1.024496 0.799875 11.00000 0.02857 0.01245 =
0.01750 -0.00036 -0.00499 -0.00046
AFIX 43
H56 2 0.444019 1.063075 0.830287 11.00000 -1.20000
AFIX 0
P1 8 0.942853 0.207555 0.645528 11.00000 0.01424 0.01056 =
0.01140 -0.00227 -0.00064 -0.00154
O1 7 0.551773 0.538852 0.728090 11.00000 0.02424 0.02297 =
0.02311 -0.00825 0.00855 -0.00298
FE1 6 0.704082 0.608448 0.591153 11.00000 0.01234 0.01182 =
0.01570 -0.00029 0.00080 -0.00230
C1 1 0.821290 0.425567 0.600058 11.00000 0.01484 0.01056 =
0.01094 -0.00227 0.00276 -0.00161
AFIX 13
H1 2 0.913470 0.411913 0.578387 11.00000 -1.20000
AFIX 0
C2 1 0.709500 0.427818 0.570519 11.00000 0.02255 0.00933 =
0.01711 -0.00135 -0.00199 -0.00554
AFIX 13
H2 2 0.731133 0.405510 0.533685 11.00000 -1.20000
AFIX 0
O2 7 0.493350 0.816134 0.553302 11.00000 0.02081 0.01838 =
0.03597 0.00417 -0.00629 -0.00156
C3 1 0.572638 0.487145 0.589722 11.00000 0.01637 0.01655 =
0.02460 0.00586 -0.00487 -0.00798
AFIX 13
H3 2 0.499787 0.506083 0.565967 11.00000 -1.20000
AFIX 0
O3 7 0.921883 0.653596 0.509408 11.00000 0.02546 0.03385 =
0.02276 0.00229 0.00447 -0.01154
C4 1 0.543461 0.543467 0.638927 11.00000 0.00872 0.01594 =
0.02578 0.00246 0.00329 -0.00252
AFIX 13
H4 2 0.453410 0.606242 0.643897 11.00000 -1.20000
AFIX 0
O4 7 0.794558 0.731531 0.674106 11.00000 0.03593 0.02637 =
0.02186 -0.00348 -0.00313 -0.01170
C5 1 0.592857 0.486800 0.687135 11.00000 0.01125 0.01686 =
0.02300 -0.00001 0.00656 -0.00594
C6 1 0.691818 0.359317 0.684833 11.00000 0.01875 0.01756 =
0.01296 -0.00090 0.00470 -0.00313
AFIX 23
H6A 2 0.649606 0.299488 0.668921 11.00000 -1.20000
H6B 2 0.707112 0.328216 0.719929 11.00000 -1.20000
AFIX 0
C7 1 0.832662 0.366714 0.653658 11.00000 0.01577 0.01057 =
0.01221 -0.00308 0.00035 -0.00213
AFIX 13
H7 2 0.880827 0.416729 0.672986 11.00000 -1.20000
AFIX 0
C8 1 0.575254 0.736476 0.568357 11.00000 0.01523 0.01719 =
0.02048 -0.00224 0.00380 -0.00866
C9 1 0.836313 0.637343 0.540875 11.00000 0.02087 0.01607 =
0.01907 -0.00013 -0.00575 -0.00270
C10 1 0.761846 0.683362 0.641818 11.00000 0.01780 0.01351 =
0.01934 0.00375 0.00577 -0.00122
C11 1 0.859222 0.122389 0.607442 11.00000 0.01324 0.00973 =
0.01395 -0.00166 -0.00183 -0.00050
C12 1 0.888609 0.126058 0.553985 11.00000 0.01227 0.01150 =
0.01480 -0.00123 0.00191 -0.00170
AFIX 43
H12 2 0.957399 0.168329 0.538081 11.00000 -1.20000
AFIX 0
C13 1 0.816678 0.067616 0.524425 11.00000 0.01702 0.01676 =
0.01237 -0.00261 -0.00157 0.00020
AFIX 43
H13 2 0.836029 0.070149 0.488247 11.00000 -1.20000
AFIX 0
C14 1 0.716894 0.005757 0.547707 11.00000 0.01903 0.01795 =
0.02049 -0.00584 -0.00438 -0.00522
AFIX 43
H14 2 0.669280 -0.035317 0.527338 11.00000 -1.20000
AFIX 0
C15 1 0.685317 0.002975 0.600822 11.00000 0.01634 0.01541 =
0.02090 -0.00110 0.00246 -0.00527
AFIX 43
H15 2 0.615918 -0.039006 0.616404 11.00000 -1.20000
AFIX 0
C16 1 0.755949 0.061974 0.630847 11.00000 0.01847 0.01341 =
0.01262 -0.00139 -0.00100 -0.00257
AFIX 43
H16 2 0.734259 0.061266 0.666957 11.00000 -1.20000
AFIX 0
C17 1 1.110985 0.220542 0.613637 11.00000 0.01464 0.01550 =
0.01112 -0.00194 -0.00261 -0.00107
C18 1 1.203586 0.111990 0.594088 11.00000 0.01736 0.01619 =
0.01387 -0.00281 -0.00454 -0.00359
AFIX 43
H18 2 1.175348 0.034497 0.595495 11.00000 -1.20000
AFIX 0
C19 1 1.337446 0.120458 0.572640 11.00000 0.01287 0.02493 =
0.01613 -0.00387 -0.00490 0.00472
AFIX 43
H19 2 1.400826 0.047994 0.559412 11.00000 -1.20000
AFIX 0
C20 1 1.378960 0.233668 0.570430 11.00000 0.01176 0.02868 =
0.02564 -0.00073 -0.00072 -0.00502
AFIX 43
H20 2 1.470133 0.238330 0.555546 11.00000 -1.20000
AFIX 0
C21 1 1.287544 0.340009 0.589919 11.00000 0.01700 0.02150 =
0.03410 -0.00217 -0.00354 -0.00743
AFIX 43
H21 2 1.316252 0.417319 0.588198 11.00000 -1.20000
AFIX 0
C22 1 1.154355 0.333840 0.611912 11.00000 0.01691 0.01564 =
0.02415 -0.00551 -0.00377 -0.00247
AFIX 43
H22 2 1.092670 0.406478 0.625785 11.00000 -1.20000
AFIX 0
C23 1 0.973035 0.123441 0.704965 11.00000 0.01393 0.01767 =
0.01260 0.00154 0.00227 0.00001
C24 1 0.992056 -0.006992 0.707351 11.00000 0.02694 0.01849 =
0.02210 -0.00037 -0.00516 -0.00325
AFIX 43
H24 2 0.976679 -0.050371 0.679188 11.00000 -1.20000
AFIX 0
C25 1 1.033415 -0.072401 0.751001 11.00000 0.03451 0.02145 =
0.03109 0.00659 -0.00543 -0.00176
AFIX 43
H25 2 1.044555 -0.160654 0.753021 11.00000 -1.20000
AFIX 0
C26 1 1.058756 -0.008935 0.792019 11.00000 0.02260 0.03778 =
0.01506 0.00952 -0.00145 0.00367
AFIX 43
H26 2 1.087283 -0.054269 0.821806 11.00000 -1.20000
AFIX 0
C27 1 1.042529 0.119655 0.789501 11.00000 0.02422 0.03426 =
0.01285 -0.00681 0.00052 0.00341
AFIX 43
H27 2 1.061477 0.162045 0.817316 11.00000 -1.20000
AFIX 0
C28 1 0.998299 0.187470 0.746115 11.00000 0.01854 0.02199 =
0.01559 -0.00402 -0.00044 -0.00025
AFIX 43
H28 2 0.985532 0.275874 0.744555 11.00000 -1.20000
AFIX 0
B1 3 1.163173 0.716058 0.598568 11.00000 0.01831 0.01633 =
0.02031 -0.00066 -0.00153 -0.00004
F1 5 1.065553 0.818710 0.583491 11.00000 0.03158 0.03664 =
0.03900 0.01589 0.00006 0.00819
F2 5 1.095985 0.626778 0.623663 11.00000 0.04252 0.02442 =
0.03633 0.00456 0.00387 -0.01368
F3 5 1.253384 0.662985 0.556189 11.00000 0.03597 0.03237 =
0.02742 -0.00917 0.00681 -0.00360
F4 5 1.241879 0.757036 0.632105 11.00000 0.03525 0.04579 =
0.03443 -0.00928 -0.00671 -0.01413
B2 3 1.284536 0.299376 0.907687 11.00000 0.02258 0.01790 =
0.03126 0.00389 -0.00540 -0.00267
F5 5 1.202591 0.312834 0.868031 11.00000 0.03368 0.08826 =
0.05159 0.03083 -0.02243 -0.02041
F6 5 1.354171 0.175331 0.910954 11.00000 0.05883 0.01749 =
0.02400 0.00031 -0.00049 0.00387
F7 5 1.380462 0.375730 0.897951 11.00000 0.02851 0.02897 =
0.07990 -0.00641 0.00145 -0.01210
F8 5 1.199300 0.333463 0.953706 11.00000 0.04660 0.03453 =
0.04956 -0.01542 0.01194 -0.00446
CL1A 4 1.257335 0.415202 0.721798 11.00000 0.04746 0.02491 =
0.05228 -0.00644 -0.01727 -0.00278
CL2A 4 1.188925 0.613674 0.796932 11.00000 0.04515 0.03227 =
0.02389 0.00260 -0.00651 -0.01200
C57A 1 1.192618 0.576586 0.732490 11.00000 0.04078 0.02782 =
0.02522 0.00102 -0.00403 -0.00555
AFIX 23
H57A 2 1.251916 0.624921 0.710549 11.00000 -1.20000
H57B 2 1.097398 0.601362 0.722659 11.00000 -1.20000
AFIX 0
HKLF 4
REM er_proc_a.res in P-1
REM R1 = 0.0409 for 7785 Fo > 4sig(Fo) and 0.0606 for all 9882 data
REM 730 parameters refined using 9 restraints
END
WGHT 0.0388 2.5331
REM Highest difference peak 0.538, deepest hole -0.430, 1-sigma level 0.068
Q1 1 1.2849 0.4540 0.7783 11.00000 0.05 0.54
Q2 1 0.8172 0.3619 0.9173 11.00000 0.05 0.40
Q3 1 0.5753 0.7261 0.8490 11.00000 0.05 0.39
Q4 1 1.2645 0.1251 0.5627 11.00000 0.05 0.37
Q5 1 0.9574 0.1726 0.6777 11.00000 0.05 0.35
;
_shelx_res_checksum 50110
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P P2 0.49890(7) 0.80234(6) 0.85505(2) 0.01236(16) Uani d 1 . .
Fe Fe2 0.76338(4) 0.40071(4) 0.89551(2) 0.01306(11) Uani d 1 . .
O O5 0.8797(2) 0.49399(18) 0.75394(7) 0.0214(5) Uani d 1 . .
O O6 0.6413(2) 0.28814(19) 0.81779(7) 0.0266(5) Uani d 1 . .
O O7 0.9804(2) 0.18494(18) 0.92305(7) 0.0231(5) Uani d 1 . .
O O8 0.5743(2) 0.3482(2) 0.98587(7) 0.0285(5) Uani d 1 . .
C C29 0.6417(3) 0.5823(2) 0.89315(10) 0.0145(6) Uani d 1 . .
H H29 0.556816 0.593076 0.918838 0.017 Uiso calc 1 . .
C C30 0.7655(3) 0.5796(2) 0.91661(10) 0.0149(6) Uani d 1 . .
H H30 0.756979 0.598566 0.953652 0.018 Uiso calc 1 . .
C C31 0.8961(3) 0.5230(2) 0.89111(10) 0.0159(6) Uani d 1 . .
H H31 0.977935 0.502297 0.910803 0.019 Uiso calc 1 . .
C C32 0.9086(3) 0.4713(3) 0.84151(10) 0.0160(6) Uani d 1 . .
H H32 0.997745 0.409752 0.832129 0.019 Uiso calc 1 . .
C C33 0.8442(3) 0.5353(3) 0.79735(10) 0.0155(6) Uani d 1 . .
C C34 0.7409(3) 0.6599(2) 0.80507(10) 0.0165(6) Uani d 1 . .
H H34A 0.713284 0.694001 0.771616 0.020 Uiso calc 1 . .
H H34B 0.786063 0.719880 0.819411 0.020 Uiso calc 1 . .
C C35 0.6098(3) 0.6455(2) 0.84144(9) 0.0136(6) Uani d 1 . .
H H35 0.556541 0.595660 0.824317 0.016 Uiso calc 1 . .
C C36 0.6867(3) 0.3314(3) 0.84864(10) 0.0175(6) Uani d 1 . .
C C37 0.8977(3) 0.2693(3) 0.91181(10) 0.0173(6) Uani d 1 . .
C C38 0.6482(3) 0.3682(3) 0.95096(10) 0.0173(6) Uani d 1 . .
C C39 0.5932(3) 0.8834(2) 0.89063(9) 0.0122(6) Uani d 1 . .
C C40 0.6901(3) 0.9485(2) 0.86506(10) 0.0166(6) Uani d 1 . .
H H40 0.702505 0.953906 0.828798 0.020 Uiso calc 1 . .
C C41 0.7676(3) 1.0048(3) 0.89304(10) 0.0192(6) Uani d 1 . .
H H41 0.832112 1.049971 0.875878 0.023 Uiso calc 1 . .
C C42 0.7511(3) 0.9952(3) 0.94643(11) 0.0200(7) Uani d 1 . .
H H42 0.803154 1.035219 0.965383 0.024 Uiso calc 1 . .
C C43 0.6592(3) 0.9277(3) 0.97171(10) 0.0157(6) Uani d 1 . .
H H43 0.650592 0.919132 1.007893 0.019 Uiso calc 1 . .
C C44 0.5792(3) 0.8722(2) 0.94406(10) 0.0139(6) Uani d 1 . .
H H44 0.515241 0.826836 0.961476 0.017 Uiso calc 1 . .
C C45 0.3386(3) 0.7855(2) 0.89292(10) 0.0134(6) Uani d 1 . .
C C46 0.3015(3) 0.6696(3) 0.90128(10) 0.0169(6) Uani d 1 . .
H H46 0.361384 0.596876 0.886685 0.020 Uiso calc 1 . .
C C47 0.1768(3) 0.6603(3) 0.93104(11) 0.0205(7) Uani d 1 . .
H H47 0.153518 0.581082 0.937688 0.025 Uiso calc 1 . .
C C48 0.0867(3) 0.7676(3) 0.95092(11) 0.0201(7) Uani d 1 . .
H H48 0.000884 0.761797 0.970466 0.024 Uiso calc 1 . .
C C49 0.1227(3) 0.8837(3) 0.94208(10) 0.0183(6) Uani d 1 . .
H H49 0.060856 0.956466 0.955709 0.022 Uiso calc 1 . .
C C50 0.2479(3) 0.8940(3) 0.91362(10) 0.0160(6) Uani d 1 . .
H H50 0.272247 0.973078 0.908149 0.019 Uiso calc 1 . .
C C51 0.4586(3) 0.8938(2) 0.79783(9) 0.0142(6) Uani d 1 . .
C C52 0.4425(3) 0.8367(3) 0.75349(10) 0.0169(6) Uani d 1 . .
H H52 0.456999 0.748360 0.752392 0.020 Uiso calc 1 . .
C C53 0.4047(3) 0.9112(3) 0.71075(10) 0.0218(7) Uani d 1 . .
H H53 0.393439 0.873265 0.680526 0.026 Uiso calc 1 . .
C C54 0.3839(3) 1.0399(3) 0.71241(11) 0.0262(7) Uani d 1 . .
H H54 0.359061 1.089691 0.683175 0.031 Uiso calc 1 . .
C C55 0.3990(3) 1.0971(3) 0.75671(11) 0.0268(7) Uani d 1 . .
H H55 0.384692 1.185501 0.757477 0.032 Uiso calc 1 . .
C C56 0.4353(3) 1.0245(3) 0.79987(10) 0.0199(7) Uani d 1 . .
H H56 0.444019 1.063075 0.830287 0.024 Uiso calc 1 . .
P P1 0.94285(7) 0.20756(6) 0.64553(2) 0.01226(16) Uani d 1 . .
O O1 0.5518(2) 0.53885(18) 0.72809(7) 0.0245(5) Uani d 1 . .
Fe Fe1 0.70408(4) 0.60845(4) 0.59115(2) 0.01357(11) Uani d 1 . .
C C1 0.8213(3) 0.4256(2) 0.60006(9) 0.0126(6) Uani d 1 . .
H H1 0.913470 0.411913 0.578387 0.015 Uiso calc 1 . .
C C2 0.7095(3) 0.4278(2) 0.57052(10) 0.0160(6) Uani d 1 . .
H H2 0.731133 0.405510 0.533685 0.019 Uiso calc 1 . .
O O2 0.4934(2) 0.81613(18) 0.55330(8) 0.0254(5) Uani d 1 . .
C C3 0.5726(3) 0.4871(3) 0.58972(11) 0.0185(6) Uani d 1 . .
H H3 0.499787 0.506083 0.565967 0.022 Uiso calc 1 . .
O O3 0.9219(2) 0.6536(2) 0.50941(8) 0.0273(5) Uani d 1 . .
C C4 0.5435(3) 0.5435(3) 0.63893(10) 0.0174(6) Uani d 1 . .
H H4 0.453410 0.606242 0.643897 0.021 Uiso calc 1 . .
O O4 0.7946(2) 0.73153(19) 0.67411(8) 0.0272(5) Uani d 1 . .
C C5 0.5929(3) 0.4868(3) 0.68714(10) 0.0174(6) Uani d 1 . .
C C6 0.6918(3) 0.3593(3) 0.68483(10) 0.0171(6) Uani d 1 . .
H H6A 0.649606 0.299488 0.668921 0.021 Uiso calc 1 . .
H H6B 0.707112 0.328216 0.719929 0.021 Uiso calc 1 . .
C C7 0.8327(3) 0.3667(2) 0.65366(9) 0.0130(6) Uani d 1 . .
H H7 0.880827 0.416729 0.672986 0.016 Uiso calc 1 . .
C C8 0.5753(3) 0.7365(3) 0.56836(10) 0.0173(6) Uani d 1 . .
C C9 0.8363(3) 0.6373(3) 0.54088(11) 0.0186(6) Uani d 1 . .
C C10 0.7618(3) 0.6834(3) 0.64182(11) 0.0181(6) Uani d 1 . .
C C11 0.8592(3) 0.1224(2) 0.60744(10) 0.0125(6) Uani d 1 . .
C C12 0.8886(3) 0.1261(2) 0.55398(10) 0.0133(6) Uani d 1 . .
H H12 0.957399 0.168329 0.538081 0.016 Uiso calc 1 . .
C C13 0.8167(3) 0.0676(2) 0.52443(10) 0.0159(6) Uani d 1 . .
H H13 0.836029 0.070149 0.488247 0.019 Uiso calc 1 . .
C C14 0.7169(3) 0.0058(3) 0.54771(10) 0.0186(6) Uani d 1 . .
H H14 0.669280 -0.035317 0.527338 0.022 Uiso calc 1 . .
C C15 0.6853(3) 0.0030(3) 0.60082(10) 0.0177(6) Uani d 1 . .
H H15 0.615918 -0.039006 0.616404 0.021 Uiso calc 1 . .
C C16 0.7559(3) 0.0620(2) 0.63085(10) 0.0150(6) Uani d 1 . .
H H16 0.734259 0.061266 0.666957 0.018 Uiso calc 1 . .
C C17 1.1110(3) 0.2205(2) 0.61364(9) 0.0139(6) Uani d 1 . .
C C18 1.2036(3) 0.1120(3) 0.59409(9) 0.0155(6) Uani d 1 . .
H H18 1.175348 0.034497 0.595495 0.019 Uiso calc 1 . .
C C19 1.3374(3) 0.1205(3) 0.57264(10) 0.0189(7) Uani d 1 . .
H H19 1.400826 0.047994 0.559412 0.023 Uiso calc 1 . .
C C20 1.3790(3) 0.2337(3) 0.57043(11) 0.0221(7) Uani d 1 . .
H H20 1.470133 0.238330 0.555546 0.026 Uiso calc 1 . .
C C21 1.2875(3) 0.3400(3) 0.58992(11) 0.0236(7) Uani d 1 . .
H H21 1.316252 0.417319 0.588198 0.028 Uiso calc 1 . .
C C22 1.1544(3) 0.3338(3) 0.61191(10) 0.0188(6) Uani d 1 . .
H H22 1.092670 0.406478 0.625785 0.023 Uiso calc 1 . .
C C23 0.9730(3) 0.1234(3) 0.70496(10) 0.0157(6) Uani d 1 . .
C C24 0.9921(3) -0.0070(3) 0.70735(11) 0.0226(7) Uani d 1 . .
H H24 0.976679 -0.050371 0.679188 0.027 Uiso calc 1 . .
C C25 1.0334(3) -0.0724(3) 0.75100(12) 0.0298(8) Uani d 1 . .
H H25 1.044555 -0.160654 0.753021 0.036 Uiso calc 1 . .
C C26 1.0588(3) -0.0089(3) 0.79202(11) 0.0272(8) Uani d 1 . .
H H26 1.087283 -0.054269 0.821806 0.033 Uiso calc 1 . .
C C27 1.0425(3) 0.1197(3) 0.78950(10) 0.0253(7) Uani d 1 . .
H H27 1.061477 0.162045 0.817316 0.030 Uiso calc 1 . .
C C28 0.9983(3) 0.1875(3) 0.74612(10) 0.0194(6) Uani d 1 . .
H H28 0.985532 0.275874 0.744555 0.023 Uiso calc 1 . .
B B1 1.1632(3) 0.7161(3) 0.59857(12) 0.0190(7) Uani d 1 . .
F F1 1.06555(19) 0.81871(17) 0.58349(7) 0.0392(5) Uani d 1 . .
F F2 1.09598(19) 0.62678(16) 0.62366(7) 0.0344(5) Uani d 1 . .
F F3 1.25338(19) 0.66298(17) 0.55619(6) 0.0332(5) Uani d 1 . .
F F4 1.24188(19) 0.75704(18) 0.63210(7) 0.0371(5) Uani d 1 . .
B B2 1.2845(4) 0.2994(3) 0.90769(14) 0.0241(8) Uani d 1 . .
F F5 1.2026(2) 0.3128(2) 0.86803(8) 0.0563(6) Uani d 1 . .
F F6 1.3542(2) 0.17533(15) 0.91095(6) 0.0358(5) Uani d 1 . .
F F7 1.38046(19) 0.37573(18) 0.89795(8) 0.0454(5) Uani d 1 . .
F F8 1.1993(2) 0.33346(18) 0.95371(7) 0.0453(5) Uani d 1 . .
Cl Cl1A 1.25733(10) 0.41520(8) 0.72180(3) 0.0411(2) Uani d 1 . .
Cl Cl2A 1.18892(9) 0.61367(8) 0.79693(3) 0.0331(2) Uani d 1 . .
C C57A 1.1926(4) 0.5766(3) 0.73249(11) 0.0316(7) Uani d 1 . .
H H57A 1.251916 0.624921 0.710549 0.038 Uiso calc 1 . .
H H57B 1.097398 0.601362 0.722659 0.038 Uiso calc 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
P2 0.0146(4) 0.0111(4) 0.0105(3) -0.0010(3) -0.0010(3) -0.0018(3)
Fe2 0.0128(2) 0.0127(2) 0.0132(2) -0.00214(16) -0.00068(16) -0.00078(15)
O5 0.0223(11) 0.0224(12) 0.0170(10) -0.0010(9) 0.0020(9) -0.0053(8)
O6 0.0321(13) 0.0305(13) 0.0221(11) -0.0144(10) -0.0070(10) -0.0037(10)
O7 0.0209(11) 0.0180(12) 0.0293(11) -0.0023(10) -0.0039(9) 0.0023(9)
O8 0.0297(13) 0.0345(14) 0.0203(11) -0.0111(11) 0.0054(10) 0.0043(10)
C29 0.0149(15) 0.0135(15) 0.0123(13) -0.0005(12) 0.0044(11) -0.0014(11)
C30 0.0204(15) 0.0107(14) 0.0149(13) -0.0050(12) -0.0041(12) -0.0002(11)
C31 0.0180(15) 0.0121(15) 0.0194(14) -0.0062(12) -0.0051(12) 0.0019(11)
C32 0.0106(14) 0.0142(15) 0.0230(15) -0.0035(12) 0.0009(12) -0.0011(12)
C33 0.0137(14) 0.0141(15) 0.0185(14) -0.0059(12) 0.0034(12) -0.0006(11)
C34 0.0195(15) 0.0147(15) 0.0128(13) -0.0009(12) 0.0029(11) -0.0003(11)
C35 0.0151(14) 0.0111(14) 0.0127(13) 0.0011(11) -0.0014(11) -0.0019(11)
C36 0.0163(15) 0.0162(16) 0.0181(15) -0.0027(12) 0.0015(12) 0.0036(12)
C37 0.0190(16) 0.0166(16) 0.0171(14) -0.0066(13) 0.0003(12) -0.0024(12)
C38 0.0187(16) 0.0125(15) 0.0204(15) -0.0002(12) -0.0075(13) 0.0006(12)
C39 0.0112(14) 0.0103(14) 0.0140(13) 0.0010(11) -0.0025(11) -0.0017(10)
C40 0.0203(15) 0.0146(15) 0.0132(13) -0.0024(12) 0.0013(12) -0.0007(11)
C41 0.0157(15) 0.0205(16) 0.0219(15) -0.0079(13) 0.0039(12) -0.0027(12)
C42 0.0164(15) 0.0222(17) 0.0215(15) -0.0020(13) -0.0035(12) -0.0089(12)
C43 0.0154(15) 0.0174(16) 0.0122(13) 0.0011(12) -0.0009(11) -0.0029(11)
C44 0.0146(14) 0.0104(14) 0.0149(13) -0.0006(11) 0.0022(11) -0.0018(11)
C45 0.0139(14) 0.0151(15) 0.0121(13) -0.0029(12) -0.0055(11) -0.0006(11)
C46 0.0157(15) 0.0161(16) 0.0189(14) -0.0025(12) -0.0023(12) -0.0042(12)
C47 0.0202(16) 0.0203(17) 0.0241(15) -0.0091(13) -0.0076(13) 0.0030(12)
C48 0.0120(15) 0.0276(18) 0.0216(15) -0.0054(13) -0.0027(12) -0.0015(13)
C49 0.0144(15) 0.0215(17) 0.0170(14) 0.0016(12) -0.0022(12) -0.0040(12)
C50 0.0192(15) 0.0127(15) 0.0164(14) -0.0019(12) -0.0055(12) -0.0021(11)
C51 0.0151(14) 0.0132(15) 0.0126(13) -0.0005(12) -0.0003(11) -0.0002(11)
C52 0.0161(15) 0.0173(16) 0.0174(14) -0.0041(12) 0.0000(12) -0.0042(12)
C53 0.0190(16) 0.0320(19) 0.0136(14) -0.0036(14) -0.0025(12) -0.0015(13)
C54 0.0269(18) 0.033(2) 0.0160(15) -0.0023(15) -0.0049(13) 0.0083(13)
C55 0.0343(19) 0.0172(17) 0.0269(17) -0.0002(14) -0.0066(14) 0.0023(13)
C56 0.0286(17) 0.0125(15) 0.0175(14) -0.0005(13) -0.0050(13) -0.0004(12)
P1 0.0142(4) 0.0106(4) 0.0114(3) -0.0015(3) -0.0006(3) -0.0023(3)
O1 0.0242(12) 0.0230(12) 0.0231(11) -0.0030(9) 0.0086(9) -0.0082(9)
Fe1 0.0123(2) 0.0118(2) 0.0157(2) -0.00230(16) 0.00080(16) -0.00029(16)
C1 0.0148(14) 0.0106(14) 0.0109(12) -0.0016(11) 0.0028(11) -0.0023(10)
C2 0.0225(16) 0.0093(14) 0.0171(14) -0.0055(12) -0.0020(12) -0.0013(11)
O2 0.0208(12) 0.0184(12) 0.0360(12) -0.0016(10) -0.0063(10) 0.0042(10)
C3 0.0164(15) 0.0165(16) 0.0246(15) -0.0080(12) -0.0049(12) 0.0059(12)
O3 0.0255(12) 0.0338(14) 0.0228(11) -0.0115(10) 0.0045(10) 0.0023(9)
C4 0.0087(14) 0.0159(16) 0.0258(15) -0.0025(12) 0.0033(12) 0.0025(12)
O4 0.0359(13) 0.0264(13) 0.0219(11) -0.0117(10) -0.0031(10) -0.0035(10)
C5 0.0112(14) 0.0169(16) 0.0230(15) -0.0059(12) 0.0066(12) 0.0000(12)
C6 0.0187(15) 0.0176(16) 0.0130(13) -0.0031(12) 0.0047(12) -0.0009(11)
C7 0.0158(14) 0.0106(14) 0.0122(13) -0.0021(11) 0.0004(11) -0.0031(11)
C8 0.0152(15) 0.0172(16) 0.0205(15) -0.0087(13) 0.0038(12) -0.0022(12)
C9 0.0209(16) 0.0161(16) 0.0191(15) -0.0027(13) -0.0057(13) -0.0001(12)
C10 0.0178(15) 0.0135(15) 0.0193(15) -0.0012(12) 0.0058(12) 0.0038(12)
C11 0.0132(14) 0.0097(14) 0.0139(13) -0.0005(11) -0.0018(11) -0.0017(11)
C12 0.0123(14) 0.0115(15) 0.0148(13) -0.0017(11) 0.0019(11) -0.0012(11)
C13 0.0170(15) 0.0168(15) 0.0124(13) 0.0002(12) -0.0016(11) -0.0026(11)
C14 0.0190(16) 0.0179(16) 0.0205(14) -0.0052(13) -0.0044(12) -0.0058(12)
C15 0.0163(15) 0.0154(15) 0.0209(14) -0.0053(12) 0.0025(12) -0.0011(12)
C16 0.0185(15) 0.0134(15) 0.0126(13) -0.0026(12) -0.0010(11) -0.0014(11)
C17 0.0146(14) 0.0155(15) 0.0111(13) -0.0011(12) -0.0026(11) -0.0019(11)
C18 0.0174(15) 0.0162(15) 0.0139(13) -0.0036(12) -0.0045(11) -0.0028(11)
C19 0.0129(15) 0.0249(17) 0.0161(14) 0.0047(13) -0.0049(12) -0.0039(12)
C20 0.0118(15) 0.0287(18) 0.0256(16) -0.0050(13) -0.0007(12) -0.0007(13)
C21 0.0170(16) 0.0215(17) 0.0341(17) -0.0074(13) -0.0035(13) -0.0022(14)
C22 0.0169(15) 0.0156(16) 0.0242(15) -0.0025(12) -0.0038(12) -0.0055(12)
C23 0.0139(14) 0.0177(15) 0.0126(13) 0.0000(12) 0.0023(11) 0.0015(11)
C24 0.0269(17) 0.0185(17) 0.0221(15) -0.0032(13) -0.0052(13) -0.0004(12)
C25 0.0345(19) 0.0215(18) 0.0311(18) -0.0018(15) -0.0054(15) 0.0066(14)
C26 0.0226(17) 0.038(2) 0.0151(15) 0.0037(15) -0.0015(13) 0.0095(14)
C27 0.0242(17) 0.034(2) 0.0129(14) 0.0034(14) 0.0005(12) -0.0068(13)
C28 0.0185(16) 0.0220(17) 0.0156(14) -0.0003(13) -0.0004(12) -0.0040(12)
B1 0.0183(18) 0.0163(18) 0.0203(17) 0.0000(14) -0.0015(14) -0.0007(14)
F1 0.0316(11) 0.0366(12) 0.0390(11) 0.0082(9) 0.0001(9) 0.0159(9)
F2 0.0425(12) 0.0244(10) 0.0363(10) -0.0137(9) 0.0039(9) 0.0046(8)
F3 0.0360(11) 0.0324(11) 0.0274(10) -0.0036(9) 0.0068(8) -0.0092(8)
F4 0.0352(11) 0.0458(13) 0.0344(10) -0.0141(9) -0.0067(9) -0.0093(9)
B2 0.0226(19) 0.0179(19) 0.0313(19) -0.0027(15) -0.0054(16) 0.0039(15)
F5 0.0337(12) 0.0883(18) 0.0516(13) -0.0204(12) -0.0224(10) 0.0308(12)
F6 0.0588(13) 0.0175(10) 0.0240(9) 0.0039(9) -0.0005(9) 0.0003(7)
F7 0.0285(11) 0.0290(12) 0.0799(16) -0.0121(9) 0.0014(10) -0.0064(11)
F8 0.0466(13) 0.0345(12) 0.0496(12) -0.0045(10) 0.0119(10) -0.0154(10)
Cl1A 0.0475(6) 0.0249(5) 0.0523(5) -0.0028(4) -0.0173(4) -0.0064(4)
Cl2A 0.0452(5) 0.0323(5) 0.0239(4) -0.0120(4) -0.0065(4) 0.0026(3)
C57A 0.041(2) 0.0278(15) 0.0252(14) -0.0055(15) -0.0040(14) 0.0010(13)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
13 4 16 0.0778
-1 -7 -33 0.1114
-7 -7 -32 0.0770
-13 -4 -15 0.0487
-12 2 13 0.1166
-7 5 25 0.1399
0 7 33 0.1409
13 5 14 0.0766
11 -3 -16 0.1132
-3 -9 -32 0.0930
-6 -9 -31 0.0797
-2 9 29 0.1326
-5 -11 -27 0.0756
13 9 12 0.0700
10 13 11 0.0556
9 13 9 0.0505
-5 10 19 0.1109
0 14 15 0.0710
4 15 11 0.0538
-7 -14 -7 0.0481
-1 14 13 0.0688
1 15 10 0.0486
-5 -15 -7 0.0344
0 15 8 0.0430
4 15 3 0.0406
-3 -15 -4 0.0395
0 15 4 0.0361
-2 -15 -1 0.0414
0 15 0 0.0299
10 9 -14 0.1065
-1 15 -3 0.0299
0 -15 5 0.0466
0 14 -14 0.0561
8 8 -22 0.1152
3 -14 9 0.0570
-8 -8 24 0.1361
0 12 -22 0.0729
-7 -7 26 0.1384
12 -6 0 0.0887
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C39 P2 C35 . . 107.22(12) ?
C39 P2 C45 . . 109.80(12) ?
C39 P2 C51 . . 108.45(12) ?
C45 P2 C35 . . 109.27(12) ?
C45 P2 C51 . . 109.02(12) ?
C51 P2 C35 . . 113.05(12) ?
C29 Fe2 C32 . . 85.14(10) ?
C30 Fe2 C29 . . 40.48(10) ?
C30 Fe2 C32 . . 72.09(10) ?
C31 Fe2 C29 . . 72.52(11) ?
C31 Fe2 C30 . . 39.75(10) ?
C31 Fe2 C32 . . 39.90(10) ?
C36 Fe2 C29 . . 98.70(11) ?
C36 Fe2 C30 . . 136.74(11) ?
C36 Fe2 C31 . . 134.13(11) ?
C36 Fe2 C32 . . 95.62(11) ?
C37 Fe2 C29 . . 160.40(12) ?
C37 Fe2 C30 . . 120.23(12) ?
C37 Fe2 C31 . . 92.41(12) ?
C37 Fe2 C32 . . 91.19(11) ?
C37 Fe2 C36 . . 100.82(12) ?
C38 Fe2 C29 . . 88.42(11) ?
C38 Fe2 C30 . . 95.26(11) ?
C38 Fe2 C31 . . 126.49(11) ?
C38 Fe2 C32 . . 166.34(12) ?
C38 Fe2 C36 . . 97.26(12) ?
C38 Fe2 C37 . . 90.87(12) ?
Fe2 C29 H29 . . 111.9 ?
C30 C29 Fe2 . . 69.04(15) ?
C30 C29 H29 . . 111.9 ?
C30 C29 C35 . . 125.5(2) ?
C35 C29 Fe2 . . 119.85(17) ?
C35 C29 H29 . . 111.9 ?
Fe2 C30 H30 . . 119.5 ?
C29 C30 Fe2 . . 70.48(15) ?
C29 C30 H30 . . 119.5 ?
C31 C30 Fe2 . . 69.88(15) ?
C31 C30 C29 . . 119.4(2) ?
C31 C30 H30 . . 119.5 ?
Fe2 C31 H31 . . 118.8 ?
C30 C31 Fe2 . . 70.37(16) ?
C30 C31 H31 . . 118.8 ?
C30 C31 C32 . . 121.2(2) ?
C32 C31 Fe2 . . 72.50(15) ?
C32 C31 H31 . . 118.8 ?
Fe2 C32 H32 . . 114.1 ?
C31 C32 Fe2 . . 67.59(15) ?
C31 C32 H32 . . 114.1 ?
C31 C32 C33 . . 125.5(2) ?
C33 C32 Fe2 . . 112.39(18) ?
C33 C32 H32 . . 114.1 ?
O5 C33 C32 . . 121.1(2) ?
O5 C33 C34 . . 119.6(2) ?
C32 C33 C34 . . 119.1(2) ?
C33 C34 H34A . . 109.3 ?
C33 C34 H34B . . 109.3 ?
C33 C34 C35 . . 111.5(2) ?
H34A C34 H34B . . 108.0 ?
C35 C34 H34A . . 109.3 ?
C35 C34 H34B . . 109.3 ?
P2 C35 H35 . . 108.9 ?
C29 C35 P2 . . 107.10(17) ?
C29 C35 C34 . . 113.7(2) ?
C29 C35 H35 . . 108.9 ?
C34 C35 P2 . . 109.12(18) ?
C34 C35 H35 . . 108.9 ?
O6 C36 Fe2 . . 177.8(2) ?
O7 C37 Fe2 . . 178.2(3) ?
O8 C38 Fe2 . . 179.3(3) ?
C40 C39 P2 . . 120.3(2) ?
C44 C39 P2 . . 119.8(2) ?
C44 C39 C40 . . 119.7(2) ?
C39 C40 H40 . . 120.2 ?
C41 C40 C39 . . 119.7(2) ?
C41 C40 H40 . . 120.2 ?
C40 C41 H41 . . 119.9 ?
C40 C41 C42 . . 120.3(3) ?
C42 C41 H41 . . 119.9 ?
C41 C42 H42 . . 119.9 ?
C43 C42 C41 . . 120.3(3) ?
C43 C42 H42 . . 119.9 ?
C42 C43 H43 . . 120.0 ?
C42 C43 C44 . . 120.0(2) ?
C44 C43 H43 . . 120.0 ?
C39 C44 H44 . . 120.0 ?
C43 C44 C39 . . 120.1(3) ?
C43 C44 H44 . . 120.0 ?
C46 C45 P2 . . 122.0(2) ?
C46 C45 C50 . . 119.8(3) ?
C50 C45 P2 . . 118.2(2) ?
C45 C46 H46 . . 119.9 ?
C47 C46 C45 . . 120.3(3) ?
C47 C46 H46 . . 119.9 ?
C46 C47 H47 . . 120.1 ?
C48 C47 C46 . . 119.8(3) ?
C48 C47 H47 . . 120.1 ?
C47 C48 H48 . . 120.0 ?
C47 C48 C49 . . 119.9(3) ?
C49 C48 H48 . . 120.0 ?
C48 C49 H49 . . 119.6 ?
C50 C49 C48 . . 120.9(3) ?
C50 C49 H49 . . 119.6 ?
C45 C50 H50 . . 120.4 ?
C49 C50 C45 . . 119.2(3) ?
C49 C50 H50 . . 120.4 ?
C52 C51 P2 . . 121.0(2) ?
C52 C51 C56 . . 120.5(2) ?
C56 C51 P2 . . 118.3(2) ?
C51 C52 H52 . . 120.3 ?
C51 C52 C53 . . 119.3(3) ?
C53 C52 H52 . . 120.3 ?
C52 C53 H53 . . 119.9 ?
C54 C53 C52 . . 120.2(3) ?
C54 C53 H53 . . 119.9 ?
C53 C54 H54 . . 119.7 ?
C53 C54 C55 . . 120.6(3) ?
C55 C54 H54 . . 119.7 ?
C54 C55 H55 . . 120.0 ?
C56 C55 C54 . . 120.1(3) ?
C56 C55 H55 . . 120.0 ?
C51 C56 H56 . . 120.4 ?
C55 C56 C51 . . 119.3(3) ?
C55 C56 H56 . . 120.4 ?
C11 P1 C7 . . 107.74(12) ?
C11 P1 C17 . . 110.56(12) ?
C11 P1 C23 . . 109.76(13) ?
C17 P1 C7 . . 108.54(12) ?
C17 P1 C23 . . 106.44(12) ?
C23 P1 C7 . . 113.81(12) ?
C1 Fe1 C4 . . 84.95(10) ?
C2 Fe1 C1 . . 40.14(10) ?
C2 Fe1 C4 . . 72.30(11) ?
C3 Fe1 C1 . . 72.32(11) ?
C3 Fe1 C2 . . 39.93(11) ?
C3 Fe1 C4 . . 40.04(10) ?
C8 Fe1 C1 . . 159.35(11) ?
C8 Fe1 C2 . . 119.34(12) ?
C8 Fe1 C3 . . 90.88(12) ?
C8 Fe1 C4 . . 89.74(11) ?
C8 Fe1 C10 . . 101.08(12) ?
C9 Fe1 C1 . . 89.05(11) ?
C9 Fe1 C2 . . 95.78(12) ?
C9 Fe1 C3 . . 127.05(12) ?
C9 Fe1 C4 . . 167.04(12) ?
C9 Fe1 C8 . . 91.88(12) ?
C9 Fe1 C10 . . 96.79(12) ?
C10 Fe1 C1 . . 99.29(11) ?
C10 Fe1 C2 . . 137.07(11) ?
C10 Fe1 C3 . . 134.26(11) ?
C10 Fe1 C4 . . 95.51(11) ?
Fe1 C1 H1 . . 112.0 ?
C2 C1 Fe1 . . 68.62(15) ?
C2 C1 H1 . . 112.0 ?
C2 C1 C7 . . 125.5(2) ?
C7 C1 Fe1 . . 119.90(17) ?
C7 C1 H1 . . 112.0 ?
Fe1 C2 H2 . . 119.4 ?
C1 C2 Fe1 . . 71.24(15) ?
C1 C2 H2 . . 119.4 ?
C3 C2 Fe1 . . 69.78(15) ?
C3 C2 C1 . . 119.7(2) ?
C3 C2 H2 . . 119.4 ?
Fe1 C3 H3 . . 118.9 ?
C2 C3 Fe1 . . 70.29(15) ?
C2 C3 H3 . . 118.9 ?
C2 C3 C4 . . 120.8(2) ?
C4 C3 Fe1 . . 72.34(16) ?
C4 C3 H3 . . 118.9 ?
Fe1 C4 H4 . . 114.0 ?
C3 C4 Fe1 . . 67.62(15) ?
C3 C4 H4 . . 114.0 ?
C3 C4 C5 . . 126.6(2) ?
C5 C4 Fe1 . . 111.10(18) ?
C5 C4 H4 . . 114.0 ?
O1 C5 C4 . . 121.2(3) ?
O1 C5 C6 . . 120.7(3) ?
C4 C5 C6 . . 118.0(2) ?
C5 C6 H6A . . 109.4 ?
C5 C6 H6B . . 109.4 ?
C5 C6 C7 . . 111.0(2) ?
H6A C6 H6B . . 108.0 ?
C7 C6 H6A . . 109.4 ?
C7 C6 H6B . . 109.4 ?
P1 C7 H7 . . 108.6 ?
C1 C7 P1 . . 106.93(17) ?
C1 C7 C6 . . 114.4(2) ?
C1 C7 H7 . . 108.6 ?
C6 C7 P1 . . 109.73(18) ?
C6 C7 H7 . . 108.6 ?
O2 C8 Fe1 . . 178.8(3) ?
O3 C9 Fe1 . . 178.6(3) ?
O4 C10 Fe1 . . 178.2(3) ?
C12 C11 P1 . . 119.8(2) ?
C16 C11 P1 . . 119.85(19) ?
C16 C11 C12 . . 120.1(2) ?
C11 C12 H12 . . 120.1 ?
C13 C12 C11 . . 119.8(2) ?
C13 C12 H12 . . 120.1 ?
C12 C13 H13 . . 120.0 ?
C14 C13 C12 . . 120.0(2) ?
C14 C13 H13 . . 120.0 ?
C13 C14 H14 . . 119.6 ?
C13 C14 C15 . . 120.8(3) ?
C15 C14 H14 . . 119.6 ?
C14 C15 H15 . . 120.1 ?
C16 C15 C14 . . 119.8(3) ?
C16 C15 H15 . . 120.1 ?
C11 C16 H16 . . 120.2 ?
C15 C16 C11 . . 119.6(2) ?
C15 C16 H16 . . 120.2 ?
C18 C17 P1 . . 118.9(2) ?
C22 C17 P1 . . 120.9(2) ?
C22 C17 C18 . . 120.0(2) ?
C17 C18 H18 . . 120.6 ?
C19 C18 C17 . . 118.8(3) ?
C19 C18 H18 . . 120.6 ?
C18 C19 H19 . . 119.6 ?
C20 C19 C18 . . 120.7(3) ?
C20 C19 H19 . . 119.6 ?
C19 C20 H20 . . 119.9 ?
C21 C20 C19 . . 120.2(3) ?
C21 C20 H20 . . 119.9 ?
C20 C21 H21 . . 119.9 ?
C22 C21 C20 . . 120.3(3) ?
C22 C21 H21 . . 119.9 ?
C17 C22 H22 . . 120.0 ?
C21 C22 C17 . . 120.0(3) ?
C21 C22 H22 . . 120.0 ?
C24 C23 P1 . . 120.0(2) ?
C24 C23 C28 . . 120.2(3) ?
C28 C23 P1 . . 119.0(2) ?
C23 C24 H24 . . 120.2 ?
C25 C24 C23 . . 119.7(3) ?
C25 C24 H24 . . 120.2 ?
C24 C25 H25 . . 119.9 ?
C24 C25 C26 . . 120.2(3) ?
C26 C25 H25 . . 119.9 ?
C25 C26 H26 . . 119.8 ?
C27 C26 C25 . . 120.4(3) ?
C27 C26 H26 . . 119.8 ?
C26 C27 H27 . . 119.9 ?
C26 C27 C28 . . 120.2(3) ?
C28 C27 H27 . . 119.9 ?
C23 C28 H28 . . 120.4 ?
C27 C28 C23 . . 119.3(3) ?
C27 C28 H28 . . 120.4 ?
F1 B1 F2 . . 110.1(3) ?
F1 B1 F3 . . 110.7(2) ?
F1 B1 F4 . . 108.4(3) ?
F2 B1 F3 . . 109.8(2) ?
F2 B1 F4 . . 109.3(2) ?
F3 B1 F4 . . 108.6(2) ?
F5 B2 F7 . . 109.7(3) ?
F5 B2 F8 . . 109.4(3) ?
F6 B2 F5 . . 108.6(3) ?
F6 B2 F7 . . 109.7(3) ?
F6 B2 F8 . . 109.9(3) ?
F7 B2 F8 . . 109.5(3) ?
Cl1A C57A H57A . . 109.2 ?
Cl1A C57A H57B . . 109.2 ?
Cl2A C57A Cl1A . . 112.05(17) ?
Cl2A C57A H57A . . 109.2 ?
Cl2A C57A H57B . . 109.2 ?
H57A C57A H57B . . 107.9 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
P2 C35 . 1.853(3) ?
P2 C39 . 1.799(3) ?
P2 C45 . 1.807(3) ?
P2 C51 . 1.810(3) ?
Fe2 C29 . 2.094(3) ?
Fe2 C30 . 2.074(3) ?
Fe2 C31 . 2.068(3) ?
Fe2 C32 . 2.134(3) ?
Fe2 C36 . 1.815(3) ?
Fe2 C37 . 1.812(3) ?
Fe2 C38 . 1.808(3) ?
O5 C33 . 1.234(3) ?
O6 C36 . 1.150(3) ?
O7 C37 . 1.149(3) ?
O8 C38 . 1.145(3) ?
C29 H29 . 1.0000 ?
C29 C30 . 1.442(4) ?
C29 C35 . 1.538(3) ?
C30 H30 . 1.0000 ?
C30 C31 . 1.408(4) ?
C31 H31 . 1.0000 ?
C31 C32 . 1.435(4) ?
C32 H32 . 1.0000 ?
C32 C33 . 1.475(4) ?
C33 C34 . 1.524(4) ?
C34 H34A . 0.9900 ?
C34 H34B . 0.9900 ?
C34 C35 . 1.546(4) ?
C35 H35 . 1.0000 ?
C39 C40 . 1.405(4) ?
C39 C44 . 1.401(3) ?
C40 H40 . 0.9500 ?
C40 C41 . 1.388(4) ?
C41 H41 . 0.9500 ?
C41 C42 . 1.399(4) ?
C42 H42 . 0.9500 ?
C42 C43 . 1.383(4) ?
C43 H43 . 0.9500 ?
C43 C44 . 1.396(4) ?
C44 H44 . 0.9500 ?
C45 C46 . 1.399(4) ?
C45 C50 . 1.413(4) ?
C46 H46 . 0.9500 ?
C46 C47 . 1.399(4) ?
C47 H47 . 0.9500 ?
C47 C48 . 1.393(4) ?
C48 H48 . 0.9500 ?
C48 C49 . 1.398(4) ?
C49 H49 . 0.9500 ?
C49 C50 . 1.390(4) ?
C50 H50 . 0.9500 ?
C51 C52 . 1.400(4) ?
C51 C56 . 1.405(4) ?
C52 H52 . 0.9500 ?
C52 C53 . 1.401(4) ?
C53 H53 . 0.9500 ?
C53 C54 . 1.384(4) ?
C54 H54 . 0.9500 ?
C54 C55 . 1.397(4) ?
C55 H55 . 0.9500 ?
C55 C56 . 1.397(4) ?
C56 H56 . 0.9500 ?
P1 C7 . 1.853(3) ?
P1 C11 . 1.799(3) ?
P1 C17 . 1.801(3) ?
P1 C23 . 1.805(3) ?
O1 C5 . 1.229(3) ?
Fe1 C1 . 2.106(3) ?
Fe1 C2 . 2.071(3) ?
Fe1 C3 . 2.065(3) ?
Fe1 C4 . 2.127(3) ?
Fe1 C8 . 1.816(3) ?
Fe1 C9 . 1.809(3) ?
Fe1 C10 . 1.822(3) ?
C1 H1 . 1.0000 ?
C1 C2 . 1.434(4) ?
C1 C7 . 1.533(3) ?
C2 H2 . 1.0000 ?
C2 C3 . 1.412(4) ?
O2 C8 . 1.149(3) ?
C3 H3 . 1.0000 ?
C3 C4 . 1.436(4) ?
O3 C9 . 1.145(3) ?
C4 H4 . 1.0000 ?
C4 C5 . 1.482(4) ?
O4 C10 . 1.144(3) ?
C5 C6 . 1.522(4) ?
C6 H6A . 0.9900 ?
C6 H6B . 0.9900 ?
C6 C7 . 1.544(4) ?
C7 H7 . 1.0000 ?
C11 C12 . 1.404(3) ?
C11 C16 . 1.402(4) ?
C12 H12 . 0.9500 ?
C12 C13 . 1.390(4) ?
C13 H13 . 0.9500 ?
C13 C14 . 1.384(4) ?
C14 H14 . 0.9500 ?
C14 C15 . 1.397(4) ?
C15 H15 . 0.9500 ?
C15 C16 . 1.393(4) ?
C16 H16 . 0.9500 ?
C17 C18 . 1.411(4) ?
C17 C22 . 1.400(4) ?
C18 H18 . 0.9500 ?
C18 C19 . 1.396(4) ?
C19 H19 . 0.9500 ?
C19 C20 . 1.389(4) ?
C20 H20 . 0.9500 ?
C20 C21 . 1.388(4) ?
C21 H21 . 0.9500 ?
C21 C22 . 1.388(4) ?
C22 H22 . 0.9500 ?
C23 C24 . 1.402(4) ?
C23 C28 . 1.403(4) ?
C24 H24 . 0.9500 ?
C24 C25 . 1.386(4) ?
C25 H25 . 0.9500 ?
C25 C26 . 1.397(4) ?
C26 H26 . 0.9500 ?
C26 C27 . 1.384(4) ?
C27 H27 . 0.9500 ?
C27 C28 . 1.400(4) ?
C28 H28 . 0.9500 ?
B1 F1 . 1.394(4) ?
B1 F2 . 1.396(4) ?
B1 F3 . 1.404(3) ?
B1 F4 . 1.406(4) ?
B2 F5 . 1.392(4) ?
B2 F6 . 1.389(4) ?
B2 F7 . 1.393(4) ?
B2 F8 . 1.405(4) ?
Cl1A C57A . 1.771(3) ?
Cl2A C57A . 1.765(3) ?
C57A H57A . 0.9900 ?
C57A H57B . 0.9900 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C32 H32 F5 . 1.00 2.37 3.198(3) 139.5
C43 H43 F6 2_767 0.95 2.33 3.240(3) 159.8
C44 H44 O8 2_667 0.95 2.56 3.467(3) 159.3
C46 H46 F7 1_455 0.95 2.40 3.151(3) 135.8
C49 H49 O7 1_465 0.95 2.60 3.339(3) 135.1
C50 H50 F6 1_465 0.95 2.53 3.471(3) 168.5
C52 H52 O1 . 0.95 2.37 3.286(3) 161.0
C53 H53 F4 1_455 0.95 2.66 3.500(3) 148.4
C56 H56 F6 1_465 0.95 2.48 3.362(3) 154.5
C2 H2 F3 2_766 1.00 2.50 3.493(3) 170.1
C4 H4 F4 1_455 1.00 2.42 3.393(3) 165.2
C7 H7 O5 . 1.00 2.34 3.192(3) 142.6
C13 H13 F1 2_766 0.95 2.41 3.232(3) 144.0
C19 H19 O2 1_645 0.95 2.51 3.393(3) 153.8
C28 H28 O5 . 0.95 2.41 3.319(4) 161.3
C57A H57A F4 . 0.99 2.47 3.276(4) 138.7
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
P2 C39 C40 C41 . . . . -176.5(2) ?
P2 C39 C44 C43 . . . . 175.57(19) ?
P2 C45 C46 C47 . . . . 179.7(2) ?
P2 C45 C50 C49 . . . . 178.8(2) ?
P2 C51 C52 C53 . . . . 176.9(2) ?
P2 C51 C56 C55 . . . . -177.7(2) ?
Fe2 C29 C30 C31 . . . . 51.8(2) ?
Fe2 C29 C35 P2 . . . . 179.24(13) ?
Fe2 C29 C35 C34 . . . . -60.1(3) ?
Fe2 C30 C31 C32 . . . . 53.9(2) ?
Fe2 C31 C32 C33 . . . . 102.3(3) ?
Fe2 C32 C33 O5 . . . . -115.5(2) ?
Fe2 C32 C33 C34 . . . . 69.6(3) ?
O5 C33 C34 C35 . . . . 121.2(3) ?
C29 C30 C31 Fe2 . . . . -52.0(2) ?
C29 C30 C31 C32 . . . . 1.9(4) ?
C30 C29 C35 P2 . . . . -96.3(3) ?
C30 C29 C35 C34 . . . . 24.3(4) ?
C30 C31 C32 Fe2 . . . . -53.0(2) ?
C30 C31 C32 C33 . . . . 49.3(4) ?
C31 C32 C33 O5 . . . . 166.8(3) ?
C31 C32 C33 C34 . . . . -8.1(4) ?
C32 C33 C34 C35 . . . . -63.8(3) ?
C33 C34 C35 P2 . . . . 173.40(18) ?
C33 C34 C35 C29 . . . . 53.9(3) ?
C35 P2 C39 C40 . . . . 85.3(2) ?
C35 P2 C39 C44 . . . . -88.9(2) ?
C35 P2 C45 C46 . . . . -10.1(3) ?
C35 P2 C45 C50 . . . . 171.1(2) ?
C35 P2 C51 C52 . . . . 33.2(3) ?
C35 P2 C51 C56 . . . . -150.7(2) ?
C35 C29 C30 Fe2 . . . . -112.4(2) ?
C35 C29 C30 C31 . . . . -60.7(4) ?
C39 P2 C35 C29 . . . . 57.4(2) ?
C39 P2 C35 C34 . . . . -66.1(2) ?
C39 P2 C45 C46 . . . . -127.4(2) ?
C39 P2 C45 C50 . . . . 53.8(2) ?
C39 P2 C51 C52 . . . . 151.9(2) ?
C39 P2 C51 C56 . . . . -32.0(3) ?
C39 C40 C41 C42 . . . . 1.0(4) ?
C40 C39 C44 C43 . . . . 1.3(4) ?
C40 C41 C42 C43 . . . . 1.2(4) ?
C41 C42 C43 C44 . . . . -2.1(4) ?
C42 C43 C44 C39 . . . . 0.9(4) ?
C44 C39 C40 C41 . . . . -2.2(4) ?
C45 P2 C35 C29 . . . . -61.5(2) ?
C45 P2 C35 C34 . . . . 174.99(17) ?
C45 P2 C39 C40 . . . . -156.1(2) ?
C45 P2 C39 C44 . . . . 29.7(2) ?
C45 P2 C51 C52 . . . . -88.5(2) ?
C45 P2 C51 C56 . . . . 87.5(2) ?
C45 C46 C47 C48 . . . . 2.3(4) ?
C46 C45 C50 C49 . . . . 0.0(4) ?
C46 C47 C48 C49 . . . . -1.5(4) ?
C47 C48 C49 C50 . . . . -0.1(4) ?
C48 C49 C50 C45 . . . . 0.8(4) ?
C50 C45 C46 C47 . . . . -1.5(4) ?
C51 P2 C35 C29 . . . . 176.90(17) ?
C51 P2 C35 C34 . . . . 53.4(2) ?
C51 P2 C39 C40 . . . . -37.1(2) ?
C51 P2 C39 C44 . . . . 148.7(2) ?
C51 P2 C45 C46 . . . . 113.9(2) ?
C51 P2 C45 C50 . . . . -64.9(2) ?
C51 C52 C53 C54 . . . . 0.1(4) ?
C52 C51 C56 C55 . . . . -1.6(4) ?
C52 C53 C54 C55 . . . . -0.5(4) ?
C53 C54 C55 C56 . . . . -0.1(5) ?
C54 C55 C56 C51 . . . . 1.2(5) ?
C56 C51 C52 C53 . . . . 1.0(4) ?
P1 C11 C12 C13 . . . . -175.4(2) ?
P1 C11 C16 C15 . . . . 175.9(2) ?
P1 C17 C18 C19 . . . . -175.46(19) ?
P1 C17 C22 C21 . . . . 176.0(2) ?
P1 C23 C24 C25 . . . . 171.4(2) ?
P1 C23 C28 C27 . . . . -170.3(2) ?
O1 C5 C6 C7 . . . . -116.4(3) ?
Fe1 C1 C2 C3 . . . . -52.1(2) ?
Fe1 C1 C7 P1 . . . . 179.98(13) ?
Fe1 C1 C7 C6 . . . . 58.3(3) ?
Fe1 C2 C3 C4 . . . . -53.9(2) ?
Fe1 C3 C4 C5 . . . . -100.3(3) ?
Fe1 C4 C5 O1 . . . . 109.3(3) ?
Fe1 C4 C5 C6 . . . . -73.2(3) ?
C1 C2 C3 Fe1 . . . . 52.8(2) ?
C1 C2 C3 C4 . . . . -1.1(4) ?
C2 C1 C7 P1 . . . . 96.1(3) ?
C2 C1 C7 C6 . . . . -25.6(4) ?
C2 C3 C4 Fe1 . . . . 53.0(2) ?
C2 C3 C4 C5 . . . . -47.4(4) ?
C3 C4 C5 O1 . . . . -173.5(3) ?
C3 C4 C5 C6 . . . . 4.0(4) ?
C4 C5 C6 C7 . . . . 66.0(3) ?
C5 C6 C7 P1 . . . . -173.67(18) ?
C5 C6 C7 C1 . . . . -53.5(3) ?
C7 P1 C11 C12 . . . . 89.3(2) ?
C7 P1 C11 C16 . . . . -85.0(2) ?
C7 P1 C17 C18 . . . . -167.5(2) ?
C7 P1 C17 C22 . . . . 17.9(3) ?
C7 P1 C23 C24 . . . . 149.2(2) ?
C7 P1 C23 C28 . . . . -40.5(3) ?
C7 C1 C2 Fe1 . . . . 112.2(2) ?
C7 C1 C2 C3 . . . . 60.1(4) ?
C11 P1 C7 C1 . . . . -59.7(2) ?
C11 P1 C7 C6 . . . . 64.9(2) ?
C11 P1 C17 C18 . . . . -49.5(2) ?
C11 P1 C17 C22 . . . . 135.9(2) ?
C11 P1 C23 C24 . . . . 28.4(3) ?
C11 P1 C23 C28 . . . . -161.3(2) ?
C11 C12 C13 C14 . . . . -0.2(4) ?
C12 C11 C16 C15 . . . . 1.6(4) ?
C12 C13 C14 C15 . . . . 1.2(4) ?
C13 C14 C15 C16 . . . . -0.7(4) ?
C14 C15 C16 C11 . . . . -0.7(4) ?
C16 C11 C12 C13 . . . . -1.2(4) ?
C17 P1 C7 C1 . . . . 60.1(2) ?
C17 P1 C7 C6 . . . . -175.37(18) ?
C17 P1 C11 C12 . . . . -29.1(2) ?
C17 P1 C11 C16 . . . . 156.6(2) ?
C17 P1 C23 C24 . . . . -91.3(2) ?
C17 P1 C23 C28 . . . . 79.0(2) ?
C17 C18 C19 C20 . . . . -0.1(4) ?
C18 C17 C22 C21 . . . . 1.4(4) ?
C18 C19 C20 C21 . . . . 0.4(4) ?
C19 C20 C21 C22 . . . . 0.3(4) ?
C20 C21 C22 C17 . . . . -1.2(4) ?
C22 C17 C18 C19 . . . . -0.8(4) ?
C23 P1 C7 C1 . . . . 178.39(18) ?
C23 P1 C7 C6 . . . . -57.1(2) ?
C23 P1 C11 C12 . . . . -146.3(2) ?
C23 P1 C11 C16 . . . . 39.5(2) ?
C23 P1 C17 C18 . . . . 69.6(2) ?
C23 P1 C17 C22 . . . . -105.0(2) ?
C23 C24 C25 C26 . . . . -1.3(5) ?
C24 C23 C28 C27 . . . . 0.0(4) ?
C24 C25 C26 C27 . . . . 0.1(5) ?
C25 C26 C27 C28 . . . . 1.1(4) ?
C26 C27 C28 C23 . . . . -1.1(4) ?
C28 C23 C24 C25 . . . . 1.2(4) ?