#------------------------------------------------------------------------------
#$Date: 2021-02-27 07:46:51 +0200 (Sat, 27 Feb 2021) $
#$Revision: 262294 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/23/2022338.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_2022338
loop_
_publ_author_name
'Carsch, Kurtis'
'Elder, Shelby E.'
'Dogutan, Dilek K.'
'Nocera, Daniel G.'
'Yang, Junyu'
'Zheng, Shao-Liang'
'Daniel, Timothy'
'Betley, Theodore A.'
_publ_section_title
;
Syntheses and solid-state structures of two cofacial (bis)dipyrrin
dichromium complexes in different charge states
;
_journal_coeditor_code YD3014
_journal_issue 3
_journal_name_full 'Acta Crystallographica Section C'
_journal_page_first 161
_journal_page_last 166
_journal_paper_doi 10.1107/S2053229621001388
_journal_volume 77
_journal_year 2021
_chemical_formula_iupac
'K2 [Cr2 (C49 H56 N4 O1) Cl2 (C4 H8 O)3], 0.5C4 H10 O, 0.5C4 H8 O'
_chemical_formula_moiety
'2(K +), C49 H56 Cl2 Cr2 N4 O4 2-, 0.5(C4 H10 O), 0.5(C4 H8 O)'
_chemical_formula_sum 'C65 H89 Cl2 Cr2 K2 N4 O5'
_chemical_formula_weight 1259.50
_chemical_melting_point ?
_chemical_name_common K2tBudmxCr2Cl2
_chemical_name_systematic
;Dipotassium
di-\m-chlorido-{\m-2,2'-[(10,10-dimethyl-9H-xanthene-1,8-diyl)bis(5-tert-butyl-2H-pyrrol-2-ylidene)bis(methanylylidene)]bis(5-tert-butyl-1H-pyrrol-1-ide)-\k^4^N,N':N'',N'''}dichromium(I)--tetrahydrofuran--diethyl ether
(1/0/5/0.5)
;
_space_group_crystal_system monoclinic
_space_group_IT_number 14
_space_group_name_Hall '-P 2yn'
_space_group_name_H-M_alt 'P 1 21/n 1'
_atom_sites_solution_hydrogens geom
_audit_creation_method SHELXL-2018/3
_cell_angle_alpha 90
_cell_angle_beta 90.785(5)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 17.554(2)
_cell_length_b 16.640(3)
_cell_length_c 22.267(3)
_cell_measurement_reflns_used 9436
_cell_measurement_temperature 100(2)
_cell_measurement_theta_max 25.04
_cell_measurement_theta_min 2.95
_cell_volume 6503.5(16)
_computing_cell_refinement
;
SAINT (Bruker, 2015)
;
_computing_data_collection
;
APEX2 (Bruker, 2015)
;
_computing_data_reduction
;
SAINT (Bruker, 2015)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2020)
;
_computing_structure_refinement
;
OLEX2 (Dolomanov et al., 2009) and SHELXL2018 (Sheldrick,
2015b)
;
_computing_structure_solution
;
SHELXT2018 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type 'Bruker APEXII CCD'
_diffrn_measurement_method 'omega and phi scans'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0616
_diffrn_reflns_av_unetI/netI 0.0287
_diffrn_reflns_limit_h_max 20
_diffrn_reflns_limit_h_min -20
_diffrn_reflns_limit_k_max 19
_diffrn_reflns_limit_k_min -19
_diffrn_reflns_limit_l_max 26
_diffrn_reflns_limit_l_min -26
_diffrn_reflns_number 160364
_diffrn_reflns_theta_full 25.080
_diffrn_reflns_theta_max 25.080
_diffrn_reflns_theta_min 2.321
_diffrn_source 'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu 0.594
_exptl_absorpt_correction_T_max 0.7452
_exptl_absorpt_correction_T_min 0.6972
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_exptl_crystal_colour red
_exptl_crystal_density_diffrn 1.286
_exptl_crystal_description block
_exptl_crystal_F_000 2668
_exptl_crystal_size_max 0.412
_exptl_crystal_size_mid 0.273
_exptl_crystal_size_min 0.195
_refine_diff_density_max 0.790
_refine_diff_density_min -0.579
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.146
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 929
_refine_ls_number_reflns 11484
_refine_ls_number_restraints 776
_refine_ls_restrained_S_all 1.116
_refine_ls_R_factor_all 0.0839
_refine_ls_R_factor_gt 0.0667
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0425P)^2^+32.8757P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1659
_refine_ls_wR_factor_ref 0.1741
_reflns_number_gt 9406
_reflns_number_total 11484
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file yd3014sup1.cif
_cod_data_source_block 2
_cod_depositor_comments
;
The following automatic conversions were performed:
data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.
Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas
;
_cod_original_cell_volume 6503.3(18)
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_database_code 2022338
_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_hkl_file
;
2 0 0 2586.68 64.1032 4
2 0 0 2943.06 61.7567 3
2 0 0 2959.89 63.1255 7
-2 0 0 2466.30 62.6909 5
-2 0 0 2892.26 65.0402 6
3 0 0 -0.4948 1.10682 5
-3 0 0 0.90631 1.22047 7
3 0 0 3.01239 2.11366 4
3 0 0 2.27881 1.67411 7
-3 0 0 0.54191 1.88704 4
3 0 0 0.24557 1.36169 3
-3 0 0 -0.2671 1.11126 5
-3 0 0 0.32592 1.10693 6
3 0 0 -0.7627 1.03288 7
-3 0 0 2.20040 1.36381 3
3 0 0 0.46269 1.00289 1
4 0 0 9782.25 210.372 5
-4 0 0 9623.87 211.839 5
4 0 0 9013.87 208.938 3
-4 0 0 9867.57 213.102 7
4 0 0 9956.74 213.098 7
4 0 0 9679.32 212.094 1
-4 0 0 9577.33 214.136 6
-4 0 0 9126.39 209.079 3
4 0 0 9696.27 213.584 7
4 0 0 9520.47 210.145 2
4 0 0 9219.79 211.599 4
-4 0 0 9243.42 211.560 4
-5 0 0 0.20314 1.99470 7
-5 0 0 2.35781 2.22360 3
5 0 0 1.74483 1.76713 1
5 0 0 0.49144 1.96952 3
-5 0 0 -1.5908 1.65913 5
5 0 0 2.19491 2.30936 2
5 0 0 0.10628 1.63773 5
5 0 0 4.31349 2.96752 4
-5 0 0 1.06791 1.83391 6
-5 0 0 1.32027 2.85075 4
5 0 0 5.83284 2.18295 7
5 0 0 4.30210 2.44857 7
6 0 0 4280.26 99.1359 3
6 0 0 4457.38 101.617 7
6 0 0 4428.11 99.2202 1
6 0 0 4546.42 99.6114 5
6 0 0 4407.99 100.345 7
-6 0 0 4406.50 101.571 7
-6 0 0 4351.83 100.183 6
6 0 0 4395.25 100.754 2
6 0 0 4314.32 103.080 4
-6 0 0 4411.87 99.6503 5
-6 0 0 4276.59 99.3072 3
7 0 0 2.63861 2.52380 5
7 0 0 8.44943 4.03471 2
7 0 0 1.12657 2.37236 1
7 0 0 0.83555 3.55317 4
-7 0 0 2.96652 3.97834 4
7 0 0 -0.5111 2.81833 7
-7 0 0 0.55837 2.52605 5
7 0 0 -3.0360 2.56498 7
-7 0 0 2.33297 3.11549 7
7 0 0 0.46092 2.63679 3
8 0 0 1031.18 27.4702 5
-8 0 0 999.130 27.5484 3
8 0 0 973.511 28.8180 2
8 0 0 969.953 31.5770 4
-8 0 0 984.935 28.2365 6
8 0 0 1023.82 29.9128 7
8 0 0 1007.92 28.5762 7
8 0 0 998.211 27.2437 3
-8 0 0 1014.66 30.1941 7
-8 0 0 1020.42 31.9867 4
8 0 0 1029.19 27.3569 1
-9 0 0 1.91178 3.85952 7
9 0 0 1.32678 4.02093 7
-9 0 0 2.95649 6.09256 4
9 0 0 3.19142 5.07350 4
-9 0 0 5.37650 3.88176 6
9 0 0 -3.3659 3.29804 3
9 0 0 -3.3030 3.20032 7
9 0 0 2.67462 3.11477 1
-9 0 0 -0.1164 3.72993 3
-9 0 0 -1.7282 3.25824 5
9 0 0 3.60641 3.76873 2
10 0 0 228.652 13.0528 2
-10 0 0 227.670 12.4383 6
10 0 0 246.287 11.7369 1
-10 0 0 216.339 11.8090 5
-10 0 0 220.094 14.2193 7
10 0 0 222.273 15.7356 4
-10 0 0 255.631 12.4449 3
10 0 0 244.757 13.2101 7
-10 0 0 242.956 16.5046 4
10 0 0 230.857 13.6078 7
10 0 0 238.131 11.2156 5
-11 0 0 -7.6689 4.85889 7
11 0 0 4.71796 4.83666 2
11 0 0 3.58085 6.29332 4
-11 0 0 2.93162 4.72126 5
11 0 0 0.09790 4.92380 7
-11 0 0 -1.3610 4.46139 6
11 0 0 -6.8892 3.88713 5
11 0 0 -0.2571 5.20544 7
11 0 0 2.14564 4.07904 1
11 0 0 3.52249 4.26065 3
-11 0 0 0.01198 6.92597 4
-12 0 0 73.4550 10.5193 6
-12 0 0 69.4846 11.2748 3
12 0 0 73.8363 10.6805 2
12 0 0 77.0473 12.1664 7
-12 0 0 74.5662 10.5315 5
-12 0 0 60.8639 11.5060 4
-12 0 0 80.6699 11.8490 7
12 0 0 62.7682 9.42391 3
12 0 0 88.8514 14.4671 4
12 0 0 83.5111 10.2454 1
12 0 0 67.9789 9.70954 5
12 0 0 94.7657 11.9264 7
-13 0 0 2.54694 6.82123 7
13 0 0 -6.1290 4.96977 5
-13 0 0 -8.2128 8.35447 4
13 0 0 8.02264 7.69682 4
-13 0 0 0.36257 6.08363 6
-13 0 0 7.57544 6.11601 5
13 0 0 6.39432 6.15491 2
-13 0 0 10.6957 7.17237 3
13 0 0 1.00346 6.61265 7
13 0 0 3.37139 7.22758 7
13 0 0 6.02374 5.90113 1
14 0 0 667.517 26.3404 2
-14 0 0 600.579 24.6259 5
14 0 0 635.465 27.3109 7
14 0 0 604.079 24.0628 1
14 0 0 636.622 26.7376 7
-14 0 0 600.884 24.1999 3
-14 0 0 611.363 25.3840 6
14 0 0 620.150 23.3875 5
14 0 0 581.881 22.4974 3
14 0 0 620.933 31.0406 4
15 0 0 -14.046 8.67201 7
-15 0 0 4.69468 8.58516 7
15 0 0 -9.2619 6.87961 1
15 0 0 10.6005 7.14244 5
15 0 0 -2.5147 7.57488 2
-15 0 0 -7.7575 7.24211 5
15 0 0 -9.0128 6.07273 3
-15 0 0 -1.7978 7.52576 6
-16 0 0 161.276 18.2198 3
-16 0 0 192.080 17.9869 6
16 0 0 148.966 19.7509 7
16 0 0 176.990 14.7268 3
16 0 0 165.562 22.9789 4
16 0 0 140.759 17.7718 1
-16 0 0 144.924 16.5401 5
16 0 0 177.814 16.2985 5
-16 0 0 160.500 21.1524 7
16 0 0 169.962 18.3788 2
17 0 0 12.6911 9.76310 2
-17 0 0 16.5321 10.5446 3
17 0 0 -7.5285 10.9179 4
-17 0 0 26.9085 10.7002 6
17 0 0 31.3392 19.7415 7
-17 0 0 23.6809 11.7263 7
-17 0 0 10.4620 8.82621 5
17 0 0 13.7170 8.29331 3
17 0 0 2.11414 8.90294 5
-18 0 0 29.8963 13.4582 3
18 0 0 18.8612 10.5918 5
-18 0 0 4.81979 13.0419 7
18 0 0 4.86991 10.3969 2
18 0 0 5.74499 8.31199 3
-18 0 0 6.61206 9.78402 6
18 0 0 2.88485 14.1888 4
18 0 0 13.5813 12.3587 7
-19 0 0 5.47854 11.0962 6
-19 0 0 6.73987 11.2649 5
19 0 0 11.5703 9.36116 3
19 0 0 2.80406 11.4409 2
19 0 0 -12.029 13.7047 4
20 0 0 86.5529 17.5059 2
20 0 0 83.9721 23.1156 4
-20 0 0 101.596 17.9371 6
-20 0 0 126.123 24.1917 5
2 -1 0 32.8657 2.84708 3
2 -1 0 30.1290 2.80513 4
-2 -1 0 36.8711 2.26178 6
-2 -1 0 35.2906 2.49668 5
2 -1 0 34.7282 2.68491 7
2 -1 0 33.8787 2.00689 5
-2 1 0 35.0078 1.88687 1
2 1 0 36.4076 2.50174 7
2 1 0 37.5853 2.83375 2
-2 1 0 33.5286 2.02904 5
-2 1 0 31.7385 2.35912 7
2 1 0 34.9644 2.93386 4
2 1 0 26.2987 2.36765 5
3 -1 0 67.6266 3.43024 5
-3 -1 0 66.4745 4.03221 5
3 -1 0 67.9391 4.88864 4
-3 -1 0 61.0900 4.38276 2
3 -1 0 64.7912 3.83030 7
3 -1 0 57.1661 4.23333 3
-3 -1 0 65.3375 3.74091 6
3 -1 0 67.7118 4.47862 7
3 -1 0 65.5911 3.19867 1
-3 -1 0 68.4538 4.83067 4
-3 1 0 62.4992 3.10922 1
3 1 0 65.3969 4.08078 7
3 1 0 60.4123 2.57137 3
-3 1 0 65.9383 4.49727 3
-3 1 0 68.5072 3.94945 7
3 1 0 59.4288 3.82965 5
3 1 0 60.8432 4.27663 2
3 1 0 63.0964 4.77835 4
-3 1 0 60.3210 3.30087 5
3 1 0 61.6720 3.58077 6
-3 1 0 66.5562 4.29906 7
-3 1 0 64.5350 4.82204 4
-4 -1 0 7.66818 2.19132 6
4 -1 0 8.93871 3.04625 4
4 -1 0 6.71875 2.61123 7
4 -1 0 5.96223 2.03276 7
4 -1 0 8.09496 1.92753 5
4 -1 0 9.09375 2.72661 3
-4 -1 0 9.92144 2.76673 2
-4 -1 0 7.65108 3.12583 4
-4 -1 0 10.4062 1.80662 3
-4 -1 0 6.53811 2.17032 7
-4 -1 0 5.23460 2.19669 5
4 -1 0 8.73869 1.84781 1
4 1 0 8.62875 2.36798 7
-4 1 0 6.92708 2.51825 3
4 1 0 7.84314 2.22079 5
-4 1 0 4.59913 2.13372 7
-4 1 0 7.36443 3.07098 4
-4 1 0 7.16550 2.62127 7
4 1 0 7.43292 2.54993 2
4 1 0 5.58194 1.53573 3
4 1 0 7.93746 2.24769 6
-4 1 0 6.08665 1.69273 1
-4 1 0 6.98137 1.90392 5
4 1 0 7.40561 3.12172 4
5 -1 0 -0.0723 1.74535 5
5 -1 0 3.56131 1.82377 1
-5 -1 0 1.41152 1.95942 6
5 -1 0 2.19739 2.23792 7
5 -1 0 0.99035 3.33667 4
-5 -1 0 1.95850 1.78731 3
-5 -1 0 0.90819 2.23208 7
-5 -1 0 0.12421 2.92372 4
-5 -1 0 0.61135 2.16032 5
5 -1 0 1.87849 2.23212 7
5 -1 0 -0.6824 2.34539 3
5 1 0 1.63502 3.17421 4
5 1 0 0.92493 2.45421 2
-5 1 0 1.28667 2.50625 3
-5 1 0 2.27069 1.92807 7
5 1 0 2.15570 1.97770 6
-5 1 0 -3.5910 2.37976 7
-5 1 0 7.28677 3.77003 4
5 1 0 1.38202 2.07735 5
5 1 0 1.02717 1.67302 3
5 1 0 2.52615 2.36759 7
-5 1 0 5.78249 2.07738 5
-5 1 0 1.68213 1.61056 1
6 -1 0 35.6711 5.43238 7
6 -1 0 23.4036 4.60946 4
6 -1 0 26.5528 4.23638 3
-6 -1 0 36.6084 4.10277 3
6 -1 0 25.4369 4.20186 1
-6 -1 0 30.6637 4.70150 6
6 -1 0 33.9563 5.82046 7
-6 -1 0 39.2532 5.18884 5
6 -1 0 26.4878 3.65590 5
-6 -1 0 29.5559 4.88159 7
6 1 0 25.5637 4.19160 7
6 1 0 25.9991 5.09314 4
6 1 0 22.3184 4.87643 2
-6 1 0 24.2790 3.53020 5
-6 1 0 23.6753 4.21925 3
6 1 0 28.7676 4.71545 5
6 1 0 29.2392 3.87287 3
-6 1 0 29.5738 4.72038 7
-7 -1 0 41.5628 4.96496 3
7 -1 0 49.2772 6.33791 7
-7 -1 0 48.9090 7.45323 4
7 -1 0 42.6202 6.80048 4
7 -1 0 49.4502 6.64246 7
7 -1 0 32.4468 4.87924 5
7 -1 0 42.3794 5.06555 1
-7 -1 0 48.8479 5.58771 6
-7 -1 0 40.7550 5.79722 5
7 -1 0 43.2139 6.25873 3
-7 -1 0 37.8264 6.59331 7
-7 1 0 30.8586 5.04524 5
7 1 0 44.0995 7.36316 4
7 1 0 45.9457 6.14676 7
7 1 0 51.5718 4.72651 3
7 1 0 43.8903 6.61800 2
-7 1 0 51.3354 5.82488 6
-7 1 0 54.0428 6.93191 7
-7 1 0 42.1847 7.98078 4
-7 1 0 60.1888 6.64750 3
7 1 0 48.0419 5.83519 5
-8 -1 0 73.2024 6.39728 3
-8 -1 0 59.1308 6.98760 5
8 -1 0 64.5288 7.64123 2
8 -1 0 54.6903 8.91917 4
-8 -1 0 75.3695 9.74280 4
8 -1 0 65.3829 7.52895 7
8 -1 0 61.5916 10.0721 1
8 -1 0 62.9703 11.9258 3
-8 -1 0 89.8400 8.64044 7
8 -1 0 81.3501 8.20419 7
-8 -1 0 60.9059 6.50618 6
8 -1 0 63.7107 6.18022 5
-8 1 0 68.1575 7.66889 3
8 1 0 66.9722 5.61889 3
-8 1 0 65.3697 6.71470 6
8 1 0 81.4532 6.85370 5
8 1 0 76.0157 8.01790 2
-8 1 0 76.8871 9.92543 4
-8 1 0 61.4569 6.22534 5
8 1 0 70.3014 7.30285 7
8 1 0 63.8547 8.85497 4
8 1 0 70.1277 6.62171 1
-8 1 0 82.6105 8.55641 7
8 1 0 75.8648 7.74315 7
9 -1 0 3.73568 4.22163 7
-9 -1 0 1.67826 3.55593 3
-9 -1 0 4.70383 5.05458 7
-9 -1 0 8.31005 4.17552 6
9 -1 0 5.29626 3.98655 2
9 -1 0 -1.0733 3.67636 3
9 -1 0 1.60678 3.04153 1
9 -1 0 0.42013 3.89415 7
-9 -1 0 7.25328 4.20870 5
9 -1 0 5.76061 3.99495 5
-9 -1 0 11.6995 6.53309 4
9 -1 0 3.43899 4.99905 4
9 1 0 3.98667 3.83130 7
9 1 0 5.61557 3.88951 7
-9 1 0 9.81969 4.06013 6
9 1 0 8.91632 3.74029 1
-9 1 0 2.78476 3.61393 5
-9 1 0 8.81372 6.09375 4
-9 1 0 2.36381 5.15559 3
9 1 0 7.42304 3.29986 3
9 1 0 3.82136 3.54915 5
-9 1 0 4.48878 4.91421 7
9 1 0 0.46957 4.92925 4
9 1 0 2.82009 3.81122 2
10 -1 0 32.1513 5.19374 5
10 -1 0 49.5391 8.06213 3
-10 -1 0 37.9224 7.45176 3
-10 -1 0 37.5346 6.37970 5
-10 -1 0 44.6526 9.03248 4
10 -1 0 28.5349 8.03256 4
10 -1 0 41.7347 6.65876 7
10 -1 0 51.1645 7.25111 1
10 -1 0 36.0456 6.03745 2
-10 -1 0 42.3525 7.43965 6
10 -1 0 45.9303 6.84899 7
-10 -1 0 40.5115 7.16571 7
10 1 0 42.0790 7.65214 1
10 1 0 40.9068 5.40925 3
-10 1 0 41.3362 7.68606 7
10 1 0 48.7704 8.45279 7
10 1 0 46.4607 8.75874 4
10 1 0 44.0887 8.22065 2
-10 1 0 39.0343 6.57178 3
10 1 0 35.1471 6.37129 7
10 1 0 35.6425 5.63224 5
-10 1 0 35.4510 6.06046 6
-10 1 0 34.0739 9.06137 4
-10 1 0 36.4884 5.59056 5
-11 -1 0 170.208 12.1783 5
11 -1 0 153.243 10.2177 5
-11 -1 0 167.523 11.7697 6
11 -1 0 139.734 11.0898 3
-11 -1 0 150.779 13.7191 7
11 -1 0 131.646 14.5158 4
11 -1 0 177.862 11.7895 2
-11 -1 0 176.141 10.9066 3
11 -1 0 143.380 12.5977 7
11 -1 0 155.801 10.4930 1
11 -1 0 166.608 12.6818 7
-11 -1 0 185.829 16.3833 4
11 1 0 171.797 10.0231 3
11 1 0 163.224 12.5952 7
11 1 0 149.709 11.6734 7
11 1 0 128.064 13.8955 4
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1 -4 -2 1881.62 43.9340 7
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-4 1 26 -6.3042 16.0364 3
-3 -1 26 -29.012 17.0809 3
-3 -1 26 -16.608 15.3126 5
3 -1 -26 29.7000 16.0019 4
3 -1 -26 -6.4428 14.5981 1
3 -1 -26 -5.3212 9.98549 7
3 1 -26 12.8359 14.9666 4
-3 1 26 19.6341 18.2379 3
-3 1 26 5.05631 16.0825 5
3 1 -26 -7.4621 12.2504 1
2 -1 -26 16.4010 12.7254 1
2 -1 -26 24.6784 14.8535 4
-2 -1 26 20.3043 16.3115 5
-2 -1 26 -27.213 15.2403 3
2 -1 -26 8.97942 9.67329 7
2 1 -26 -6.4094 9.43824 7
2 1 -26 6.08324 12.2931 1
-2 1 26 -20.048 16.1737 3
2 1 -26 11.2113 13.3610 4
-2 1 26 15.5511 17.1274 5
1 -1 -26 -5.5307 12.1282 1
1 -1 -26 41.4508 16.4666 4
1 -1 -26 -6.5995 9.29395 7
-1 -1 26 26.0707 18.1421 3
-1 -1 26 31.4378 16.7566 5
1 1 -26 5.81101 14.0514 4
-1 1 26 -18.406 15.4603 5
-1 1 26 -16.394 15.2960 3
1 1 -26 29.0975 14.0372 1
1 1 -26 15.9847 10.1171 7
0 -1 -26 -4.0982 11.5067 1
0 -1 26 -12.301 16.1370 3
0 -1 26 11.5412 15.8198 5
0 -1 -26 -5.6163 9.34581 7
0 -1 -26 42.1494 15.5099 4
0 1 -26 -18.570 11.6592 1
0 1 26 4.64430 15.1715 5
0 1 -26 3.22739 13.3366 4
0 1 -26 10.3011 9.97528 7
0 1 26 4.50460 17.5030 3
1 -1 26 12.0124 18.3667 3
-1 -1 -26 24.6958 13.1087 1
1 -1 26 10.6529 15.4671 5
-1 1 -26 -4.5533 12.4901 1
1 1 26 2.89039 15.7936 3
-1 1 -26 8.03973 10.1505 7
2 -1 26 2.70128 14.6357 5
-2 -1 -26 -10.085 9.54098 7
2 -1 26 0.49292 17.0431 3
2 1 26 35.8460 15.2058 5
-2 1 -26 14.7547 13.8812 1
2 1 26 14.4452 19.0979 3
-2 1 -26 25.6704 10.7655 7
-3 -1 -26 -0.5019 9.82162 7
3 -1 26 -16.890 17.4918 4
3 -1 26 5.77328 18.0186 3
-3 -1 -26 -12.143 12.0068 1
3 -1 26 -7.6303 14.6001 5
3 1 26 22.7839 15.2926 5
-3 1 -26 26.1961 13.5251 1
3 1 26 37.2594 17.9942 4
3 -2 -26 33.3666 11.5958 7
3 -2 -26 19.5138 15.1776 4
-3 -2 26 29.2761 18.6391 5
3 -2 -26 38.5880 13.7751 1
-3 -2 26 56.5843 21.0134 3
3 2 -26 46.0928 11.9640 7
-3 2 26 -10.199 15.1922 3
3 2 -26 23.8944 14.1886 4
3 2 -26 22.8763 13.8399 1
-3 2 26 16.0054 16.5566 5
2 -2 -26 107.884 18.5391 4
-2 -2 26 82.1987 19.3933 5
2 -2 -26 72.9038 17.7156 1
-2 -2 26 99.7427 23.2267 3
2 -2 -26 88.7684 12.8659 7
2 2 -26 84.6096 15.4308 1
-2 2 26 92.2680 21.7434 3
2 2 -26 130.934 23.9726 4
2 2 -26 126.932 19.8910 7
-2 2 26 91.3824 20.5141 5
1 -2 -26 -0.8780 11.9315 1
1 -2 -26 16.2235 15.9437 4
-1 -2 26 -22.006 15.6528 5
-1 -2 26 35.9864 18.8397 3
-1 2 26 -25.407 16.1559 3
1 2 -26 5.92317 14.3826 4
-1 2 26 -0.1459 15.5157 5
1 2 -26 -8.6623 12.1213 1
1 2 -26 -3.9475 10.1315 7
0 -2 -26 144.084 23.1809 1
0 -2 26 101.668 23.3383 5
0 -2 -26 127.679 17.3093 7
0 -2 -26 170.925 25.9267 4
0 -2 26 140.609 23.9158 3
0 2 26 116.251 21.2284 3
0 2 -26 110.960 17.1226 1
0 2 26 130.620 20.6712 5
0 2 -26 134.168 19.4514 4
0 2 -26 134.197 18.7354 7
1 -2 26 24.1678 15.1276 5
1 -2 26 0.30774 18.4798 3
-1 -2 -26 14.9400 9.67407 7
-1 -2 -26 -17.059 11.3451 1
-1 2 -26 -3.7912 13.3548 1
1 2 26 -4.9401 17.6705 3
-1 2 -26 -9.5724 10.2743 7
1 2 26 20.6198 16.4608 5
-2 -2 -26 23.5049 11.2361 6
2 -2 26 64.5349 16.6403 5
-2 -2 -26 39.5371 13.5161 1
2 -2 26 51.6265 19.8482 3
2 2 26 32.2214 17.3979 3
-2 2 -26 42.4986 11.9344 7
2 2 26 67.8627 19.1073 5
-2 2 -26 44.0216 14.3782 1
-3 -2 -26 16.8247 9.90153 6
-3 -2 -26 14.8118 13.0307 1
3 -2 26 -8.0334 14.1878 5
-3 -2 -26 2.23545 9.28871 7
-3 2 -26 -4.3724 10.0520 7
3 2 26 18.0809 14.9297 5
3 2 26 2.10841 18.5371 3
-3 2 -26 31.8416 14.2969 1
-2 -3 26 8.66162 16.1114 5
2 -3 -26 18.3087 15.3980 1
2 -3 -26 14.6792 9.95740 7
-2 -3 26 12.1707 21.3968 3
2 -3 -26 8.49120 14.6798 4
-2 3 26 10.6765 16.1278 3
2 3 -26 1.94439 11.9826 7
2 3 -26 9.57592 13.5080 4
-2 3 26 12.7238 17.2825 5
2 3 -26 7.88429 14.2207 1
-1 -3 26 25.8529 15.9564 5
1 -3 -26 19.7217 16.3514 4
1 -3 -26 32.3416 13.4926 1
1 -3 -26 18.2340 9.54271 7
-1 -3 26 37.1132 19.7242 3
1 3 -26 48.1942 12.4334 7
1 3 -26 14.7427 14.1167 1
1 3 -26 -12.232 14.3610 4
-1 3 26 25.3605 17.1448 5
-1 3 26 15.4904 17.8945 3
0 -3 26 -4.5930 17.7369 5
0 -3 -26 3.12710 12.5947 1
0 -3 26 29.0838 19.9691 3
0 -3 -26 -2.6291 13.5563 4
0 -3 -26 3.99646 10.5850 6
0 -3 -26 -15.980 8.59550 7
0 3 26 -0.9902 17.7094 3
0 3 -26 -5.3814 10.8115 7
0 3 -26 -8.7550 12.5511 1
0 3 26 2.21951 15.9306 5
-1 -3 -26 -7.3809 9.21702 6
-1 -3 -26 20.8260 9.15347 7
1 -3 26 -9.3265 14.2976 5
-1 -3 -26 14.4974 13.1074 1
1 3 26 1.04061 15.6470 3
-1 3 -26 1.35537 10.5989 7
-1 3 -26 7.25555 13.5330 1
1 3 26 -14.361 16.0930 5
-2 -3 -26 8.75030 8.11537 7
2 -3 26 -8.7990 15.0991 5
-2 -3 -26 2.96505 12.8515 1
-2 -3 -26 21.8486 9.80257 6
2 3 26 -7.6596 17.5656 3
2 3 26 -3.9919 16.6661 5
-2 3 -26 23.7385 15.1551 1
0 0 0 0.00 0.00 0
_exptl_absorpt_process_details
)
SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
J. Appl. Cryst. 48 (2015) 3-10
)
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_correction_T_max 0.7452
_exptl_absorpt_correction_T_min 0.6972
_exptl_special_details
)
The following wavelength and cell were deduced by SADABS from the
direction cosines etc. They are given here for emergency use only:
CELL 0.71091 17.542 16.624 22.257 89.989 90.916 89.982
)
;
_shelx_hkl_checksum 54962
_shelx_res_file
;
TITL kmc2_a.res in P2(1)/n
k2tbudmxcr2cl2.res
created by SHELXL-2018/3 at 13:13:02 on 11-Sep-2020
CELL 0.71073 17.5536 16.6395 22.2672 90 90.785 90
ZERR 4 0.0024 0.0031 0.0033 0 0.005 0
LATT 1
SYMM 0.5-X,0.5+Y,0.5-Z
SFAC C H Cl Cr K N O
UNIT 260 356 8 8 8 16 20
SADI K1 O1S K1 O1T
SADI K1 O2S K1 O2T
SIMU C13S > C20S
SIMU 0.02 0.04 2 K2 > C11T
SIMU O1S > C4T
SIMU O2S > C8T
RIGU C13S > C16S
RIGU O5S > C20S
RIGU K2 > C11S
RIGU K2' > C11T
RIGU O1S > C4S
RIGU O1T > C4T
RIGU O2S > C8S
RIGU O2T > C8T
L.S. 40
PLAN -1
TEMP -173.15
CONF
BOND $H
LIST 4
fmap 2
acta
OMIT 1 2 3
OMIT 2 2 8
OMIT 3 8 5
OMIT -1 7 4
OMIT 3 8 3
OMIT 2 0 4
REM
REM
REM
WGHT 0.042500 32.875702
FVAR 0.26968 0.42533 0.58750 0.78973
CR1 4 0.411010 0.708811 0.130850 11.00000 0.02420 0.01908 =
0.02281 -0.00008 0.00070 0.00030
CR2 4 0.586621 0.769200 0.136478 11.00000 0.02350 0.01983 =
0.02055 -0.00056 -0.00044 0.00036
K1 5 0.558067 0.561269 0.229695 11.00000 0.02761 0.03557 =
0.03501 0.00355 0.00222 -0.00109
SAME 0.02 0.04 O1T > C4T
PART 1
O1S 7 0.605793 0.409020 0.229612 31.00000 0.04196 0.03822 =
0.06634 0.00295 -0.01168 0.00737
C1S 1 0.553341 0.346459 0.241189 31.00000 0.04683 0.05335 =
0.08914 0.01727 -0.01355 -0.00413
AFIX 23
H1SA 2 0.528328 0.328779 0.203324 31.00000 -1.20000
H1SB 2 0.513550 0.365419 0.268906 31.00000 -1.20000
AFIX 0
C2S 1 0.596396 0.279296 0.268570 31.00000 0.06390 0.07259 =
0.13522 0.04594 -0.02503 -0.01538
AFIX 23
H2SA 2 0.603743 0.235917 0.238776 31.00000 -1.20000
H2SB 2 0.568293 0.257025 0.303037 31.00000 -1.20000
AFIX 0
C3S 1 0.671338 0.311559 0.289032 31.00000 0.03960 0.04480 =
0.06556 0.01506 0.00287 0.00755
AFIX 23
H3SA 2 0.713334 0.276783 0.275147 31.00000 -1.20000
H3SB 2 0.673816 0.314907 0.333405 31.00000 -1.20000
AFIX 0
C4S 1 0.676883 0.394263 0.261409 31.00000 0.03418 0.04492 =
0.05108 0.01645 0.00069 0.00817
AFIX 23
H4SA 2 0.685046 0.435250 0.293076 31.00000 -1.20000
H4SB 2 0.720071 0.396599 0.233331 31.00000 -1.20000
AFIX 0
PART 0
PART 2
O1T 7 0.624235 0.416825 0.225347 -31.00000 0.03909 0.04508 =
0.07832 0.00695 -0.02374 -0.00598
C1T 1 0.593028 0.346093 0.200129 -31.00000 0.06064 0.05632 =
0.08143 -0.00896 -0.03148 -0.00023
AFIX 23
H1TA 2 0.610987 0.338887 0.158522 -31.00000 -1.20000
H1TB 2 0.536703 0.349215 0.199215 -31.00000 -1.20000
AFIX 0
C2T 1 0.619063 0.276806 0.238998 -31.00000 0.07097 0.03986 =
0.08634 -0.01530 -0.02792 0.00348
AFIX 23
H2TA 2 0.574619 0.246502 0.253899 -31.00000 -1.20000
H2TB 2 0.651435 0.239724 0.215731 -31.00000 -1.20000
AFIX 0
C3T 1 0.663305 0.311829 0.290223 -31.00000 0.02890 0.04749 =
0.07190 0.00053 -0.01675 0.00188
AFIX 23
H3TA 2 0.710063 0.280237 0.298537 -31.00000 -1.20000
H3TB 2 0.632272 0.313564 0.326991 -31.00000 -1.20000
AFIX 0
C4T 1 0.682771 0.395741 0.269242 -31.00000 0.03031 0.04356 =
0.05963 -0.00707 -0.00995 0.00235
AFIX 23
H4TA 2 0.682588 0.433901 0.303350 -31.00000 -1.20000
H4TB 2 0.733742 0.396666 0.250766 -31.00000 -1.20000
AFIX 0
SAME 0.02 0.04 O2T > C8T
PART 0
PART 1
O2S 7 0.560759 0.516312 0.354456 41.00000 0.05479 0.02805 =
0.03175 -0.00379 0.00201 0.00465
C5S 1 0.569084 0.458720 0.402631 41.00000 0.06618 0.03964 =
0.04359 0.00509 0.00497 0.00962
AFIX 23
H5SA 2 0.604836 0.415591 0.391023 41.00000 -1.20000
H5SB 2 0.519223 0.434002 0.411621 41.00000 -1.20000
AFIX 0
C6S 1 0.599337 0.502793 0.456676 41.00000 0.03868 0.05573 =
0.03813 0.00745 0.00314 0.01059
AFIX 23
H6SA 2 0.654730 0.493560 0.462031 41.00000 -1.20000
H6SB 2 0.572965 0.485423 0.493487 41.00000 -1.20000
AFIX 0
C7S 1 0.582587 0.592189 0.442743 41.00000 0.04684 0.05242 =
0.03086 -0.00274 -0.00550 0.00577
AFIX 23
H7SA 2 0.553305 0.617503 0.475383 41.00000 -1.20000
H7SB 2 0.630316 0.622723 0.436881 41.00000 -1.20000
AFIX 0
C8S 1 0.535573 0.587972 0.384732 41.00000 0.04020 0.03642 =
0.02709 -0.00054 0.00409 0.00410
AFIX 23
H8SA 2 0.480547 0.584603 0.393573 41.00000 -1.20000
H8SB 2 0.544564 0.636072 0.359638 41.00000 -1.20000
AFIX 0
PART 0
PART 2
O2T 7 0.557483 0.542154 0.357339 -41.00000 0.05800 0.03248 =
0.03351 0.00016 0.00731 -0.00542
C5T 1 0.529783 0.464561 0.374452 -41.00000 0.05288 0.03184 =
0.04883 0.00360 0.00057 -0.00357
AFIX 23
H5TA 2 0.538006 0.424975 0.341988 -41.00000 -1.20000
H5TB 2 0.474658 0.466935 0.383102 -41.00000 -1.20000
AFIX 0
C6T 1 0.574688 0.441699 0.430038 -41.00000 0.05898 0.04180 =
0.04523 0.00376 0.00008 0.00243
AFIX 23
H6TA 2 0.621760 0.412452 0.419488 -41.00000 -1.20000
H6TB 2 0.543955 0.407601 0.456920 -41.00000 -1.20000
AFIX 0
C7T 1 0.593573 0.522805 0.459837 -41.00000 0.05488 0.04752 =
0.03554 -0.00789 0.00132 0.00604
AFIX 23
H7TA 2 0.563213 0.530714 0.496510 -41.00000 -1.20000
H7TB 2 0.648382 0.526165 0.470622 -41.00000 -1.20000
AFIX 0
C8T 1 0.572584 0.584472 0.412333 -41.00000 0.05544 0.04059 =
0.03997 -0.00424 -0.00128 -0.00123
AFIX 23
H8TA 2 0.526882 0.614913 0.424548 -41.00000 -1.20000
H8TB 2 0.615030 0.622876 0.406985 -41.00000 -1.20000
AFIX 0
PART 0
PART 1
K2 5 0.435579 0.902727 0.226577 21.00000 0.03219 0.02326 =
0.03719 0.00098 -0.00051 0.00044
SAME 0.02 0.04 O3T > C12T
O3S 7 0.394791 1.030981 0.289195 21.00000 0.04051 0.03884 =
0.06086 -0.02395 -0.01732 0.01223
C9S 1 0.434949 1.075537 0.336294 21.00000 0.04249 0.03937 =
0.06737 -0.01916 -0.01667 0.00400
AFIX 23
H9SA 2 0.455903 1.038433 0.367100 21.00000 -1.20000
H9SB 2 0.477329 1.107075 0.319278 21.00000 -1.20000
AFIX 0
C10S 1 0.378591 1.128157 0.362045 21.00000 0.04910 0.06199 =
0.08021 -0.03808 -0.01458 0.00723
AFIX 23
H10A 2 0.402850 1.177023 0.378970 21.00000 -1.20000
H10B 2 0.350477 1.100410 0.394233 21.00000 -1.20000
AFIX 0
C11S 1 0.325025 1.149634 0.309390 21.00000 0.03743 0.05646 =
0.07740 -0.02864 -0.00311 0.01206
AFIX 23
H11A 2 0.347279 1.190553 0.282538 21.00000 -1.20000
H11B 2 0.274416 1.167740 0.323065 21.00000 -1.20000
AFIX 0
C12S 1 0.321878 1.065690 0.280024 21.00000 0.04067 0.04815 =
0.08359 -0.03327 -0.00087 0.00506
AFIX 23
H12A 2 0.282176 1.032270 0.298926 21.00000 -1.20000
H12B 2 0.310050 1.070319 0.236563 21.00000 -1.20000
AFIX 0
PART 0
PART 2
K2' 5 0.434620 0.922020 0.210276 -21.00000 0.02379 0.05811 =
0.07120 -0.04130 0.00157 -0.00183
O3T 7 0.393045 1.043964 0.274560 -21.00000 0.03774 0.05320 =
0.10438 -0.03993 0.00507 0.00317
C9T 1 0.447983 1.097413 0.303456 -21.00000 0.05018 0.06244 =
0.11670 -0.04643 -0.00435 0.00348
AFIX 23
H9TA 2 0.488837 1.111730 0.275171 -21.00000 -1.20000
H9TB 2 0.471441 1.070946 0.338974 -21.00000 -1.20000
AFIX 0
C10T 1 0.406189 1.169807 0.321710 -21.00000 0.03762 0.04413 =
0.08147 -0.02846 -0.00741 0.00093
AFIX 23
H10C 2 0.405035 1.210400 0.289206 -21.00000 -1.20000
H10D 2 0.429152 1.194037 0.358307 -21.00000 -1.20000
AFIX 0
C11T 1 0.326196 1.137094 0.333916 -21.00000 0.03873 0.05800 =
0.08108 -0.03562 0.00282 -0.00108
AFIX 23
H11C 2 0.286928 1.179658 0.330848 -21.00000 -1.20000
H11D 2 0.323401 1.110806 0.373710 -21.00000 -1.20000
AFIX 0
C12T 1 0.319115 1.076124 0.282421 -21.00000 0.02076 0.04747 =
0.05398 -0.01635 -0.00084 0.00253
AFIX 23
H12C 2 0.282710 1.033024 0.292793 -21.00000 -1.20000
H12D 2 0.301007 1.102883 0.245170 -21.00000 -1.20000
AFIX 0
PART 0
CL1 3 0.529003 0.646383 0.100738 11.00000 0.02589 0.02350 =
0.03133 -0.00557 0.00183 -0.00118
CL2 3 0.471953 0.828814 0.093648 11.00000 0.02643 0.02389 =
0.03627 0.00547 -0.00464 -0.00238
O1 7 0.473731 0.786657 0.336586 11.00000 0.02440 0.03605 =
0.02273 -0.00052 0.00102 -0.00293
N1 6 0.377443 0.608580 0.172404 11.00000 0.02291 0.02188 =
0.02524 0.00291 0.00147 0.00059
N2 6 0.331327 0.769590 0.175516 11.00000 0.02313 0.02244 =
0.02697 0.00094 -0.00023 0.00081
N3 6 0.661771 0.710636 0.189093 11.00000 0.02651 0.02254 =
0.01887 -0.00174 0.00084 0.00025
N4 6 0.615518 0.872127 0.177286 11.00000 0.02493 0.02124 =
0.02264 -0.00168 -0.00064 0.00047
C1 1 0.371724 0.689909 0.265577 11.00000 0.02534 0.02708 =
0.02249 0.00339 -0.00129 -0.00089
C2 1 0.383182 0.615293 0.235333 11.00000 0.01750 0.02862 =
0.02736 -0.00011 -0.00015 -0.00301
C3 1 0.394267 0.537221 0.259520 11.00000 0.02326 0.03015 =
0.03441 0.00564 0.00319 -0.00125
AFIX 13
H3 2 0.377189 0.521931 0.300628 11.00000 -1.20000
AFIX 0
C4 1 0.392388 0.484243 0.211622 11.00000 0.02398 0.02355 =
0.04425 0.00456 0.00135 -0.00142
AFIX 13
H4 2 0.381307 0.425538 0.215513 11.00000 -1.20000
AFIX 0
C5 1 0.381669 0.527924 0.158727 11.00000 0.02334 0.02505 =
0.03246 0.00048 0.00298 -0.00290
C6 1 0.338024 0.760313 0.237810 11.00000 0.02277 0.02790 =
0.02692 -0.00056 0.00037 0.00056
C7 1 0.298506 0.822066 0.266395 11.00000 0.02835 0.03382 =
0.03162 -0.00452 0.00031 0.00258
PART 1
AFIX 13
H7A 2 0.281168 0.820188 0.308964 21.00000 -1.20000
AFIX 13
PART 0
PART 2
H7B 2 0.283916 0.822461 0.309648 -21.00000 -1.20000
AFIX 0
PART 0
C8 1 0.263995 0.868129 0.220921 11.00000 0.02397 0.02927 =
0.03719 -0.00506 -0.00284 0.00572
PART 1
AFIX 13
H8A 2 0.222858 0.908779 0.227007 21.00000 -1.20000
AFIX 13
PART 0
PART 2
H8B 2 0.220201 0.905557 0.227000 -21.00000 -1.20000
AFIX 0
PART 0
C9 1 0.283695 0.834514 0.165805 11.00000 0.02158 0.02386 =
0.03677 0.00013 0.00056 -0.00026
C10 1 0.369406 0.495776 0.095530 11.00000 0.03610 0.02423 =
0.03403 -0.00670 -0.00179 -0.00321
C11 1 0.302607 0.435292 0.096973 11.00000 0.04286 0.04672 =
0.04766 -0.01523 0.00368 -0.01356
AFIX 137
H11E 2 0.314066 0.392926 0.126305 11.00000 -1.50000
H11F 2 0.295511 0.411304 0.057092 11.00000 -1.50000
H11G 2 0.255897 0.463302 0.108437 11.00000 -1.50000
AFIX 0
C12 1 0.441046 0.451268 0.074096 11.00000 0.04671 0.02905 =
0.03802 -0.00594 0.00655 -0.00205
AFIX 137
H12E 2 0.484119 0.488704 0.073287 11.00000 -1.50000
H12F 2 0.431755 0.429817 0.033667 11.00000 -1.50000
H12G 2 0.452829 0.406973 0.101703 11.00000 -1.50000
AFIX 0
C13 1 0.348436 0.562269 0.050852 11.00000 0.04768 0.03655 =
0.03734 -0.00800 -0.01467 -0.00346
AFIX 137
H13A 2 0.303389 0.591071 0.064959 11.00000 -1.50000
H13B 2 0.337341 0.538470 0.011436 11.00000 -1.50000
H13C 2 0.391142 0.599871 0.047536 11.00000 -1.50000
AFIX 0
C14 1 0.254574 0.860845 0.103853 11.00000 0.02859 0.02216 =
0.03804 0.00649 -0.00157 0.00454
C15 1 0.167403 0.872746 0.108072 11.00000 0.03270 0.05194 =
0.04034 0.00970 -0.00473 0.00990
AFIX 137
H15A 2 0.143699 0.822526 0.121214 11.00000 -1.50000
H15B 2 0.146699 0.887878 0.068570 11.00000 -1.50000
H15C 2 0.156592 0.915374 0.137104 11.00000 -1.50000
AFIX 0
C16 1 0.269555 0.798073 0.055802 11.00000 0.03480 0.03639 =
0.02985 0.00391 -0.00783 0.00300
AFIX 137
H16A 2 0.324488 0.794120 0.049094 11.00000 -1.50000
H16B 2 0.243696 0.813785 0.018326 11.00000 -1.50000
H16C 2 0.250135 0.745861 0.069023 11.00000 -1.50000
AFIX 0
C17 1 0.291145 0.941227 0.085961 11.00000 0.04715 0.02762 =
0.04763 0.01264 0.00081 0.00285
AFIX 137
H17A 2 0.281610 0.981388 0.117160 11.00000 -1.50000
H17B 2 0.268933 0.959579 0.047743 11.00000 -1.50000
H17C 2 0.346187 0.933919 0.081582 11.00000 -1.50000
AFIX 0
C18 1 0.372513 0.690900 0.332841 11.00000 0.02504 0.03489 =
0.02759 0.00025 0.00132 0.00133
C19 1 0.322203 0.642189 0.363734 11.00000 0.02995 0.04167 =
0.03250 0.00028 -0.00041 -0.00524
AFIX 43
H19 2 0.290249 0.606214 0.341870 11.00000 -1.20000
AFIX 0
C20 1 0.317593 0.644889 0.425568 11.00000 0.03936 0.04780 =
0.03817 0.00560 0.00949 -0.00900
AFIX 43
H20 2 0.284193 0.609342 0.445736 11.00000 -1.20000
AFIX 0
C21 1 0.361474 0.699251 0.458559 11.00000 0.03901 0.05214 =
0.02627 0.00168 0.00720 -0.00290
AFIX 43
H21 2 0.357026 0.701982 0.500982 11.00000 -1.20000
AFIX 0
C22 1 0.412160 0.749827 0.428822 11.00000 0.03188 0.04537 =
0.02478 0.00012 0.00402 0.00383
C23 1 0.418600 0.742149 0.366453 11.00000 0.02567 0.02928 =
0.02485 0.00424 0.00239 0.00116
C24 1 0.458487 0.815366 0.460754 11.00000 0.03970 0.04369 =
0.02653 -0.00562 0.00146 -0.00097
C25 1 0.418401 0.897147 0.447740 11.00000 0.04254 0.04434 =
0.04173 -0.01293 0.00449 0.00543
AFIX 137
H25A 2 0.417957 0.907434 0.404403 11.00000 -1.50000
H25B 2 0.446091 0.940351 0.468491 11.00000 -1.50000
H25C 2 0.365928 0.895119 0.462139 11.00000 -1.50000
AFIX 0
C26 1 0.463383 0.802822 0.528525 11.00000 0.04064 0.06757 =
0.02922 -0.00838 0.00613 -0.00300
AFIX 137
H26A 2 0.411875 0.799872 0.544812 11.00000 -1.50000
H26B 2 0.490849 0.847902 0.547084 11.00000 -1.50000
H26C 2 0.490574 0.752631 0.537239 11.00000 -1.50000
AFIX 0
C27 1 0.536431 0.815995 0.432608 11.00000 0.03437 0.03047 =
0.02924 -0.00384 0.00243 -0.00086
C28 1 0.604114 0.829456 0.463437 11.00000 0.04432 0.04208 =
0.02297 -0.00577 -0.00141 -0.00820
AFIX 43
H28 2 0.603215 0.836433 0.505765 11.00000 -1.20000
AFIX 0
C29 1 0.672332 0.832996 0.434630 11.00000 0.03336 0.04151 =
0.03223 -0.00050 -0.00844 -0.00243
AFIX 43
H29 2 0.717907 0.843859 0.456657 11.00000 -1.20000
AFIX 0
C30 1 0.674632 0.820625 0.372994 11.00000 0.03009 0.02984 =
0.02992 -0.00353 -0.00053 -0.00364
AFIX 43
H30 2 0.722208 0.823487 0.353277 11.00000 -1.20000
AFIX 0
C31 1 0.609202 0.804180 0.339427 11.00000 0.02877 0.02158 =
0.02336 0.00075 -0.00068 0.00089
C32 1 0.540491 0.802524 0.370063 11.00000 0.03178 0.01986 =
0.02445 -0.00323 -0.00146 -0.00164
C33 1 0.614539 0.795427 0.272957 11.00000 0.02316 0.02756 =
0.02032 -0.00249 -0.00132 -0.00249
C34 1 0.604844 0.867333 0.239202 11.00000 0.02055 0.02154 =
0.02885 -0.00023 0.00225 -0.00132
C35 1 0.592202 0.945472 0.262189 11.00000 0.02209 0.02504 =
0.02809 -0.00454 -0.00102 -0.00121
PART 1
AFIX 13
H35 2 0.606699 0.961362 0.304122 21.00000 -1.20000
AFIX 13
PART 0
PART 2
H35A 2 0.602880 0.961416 0.304779 -21.00000 -1.20000
AFIX 0
PART 0
C36 1 0.598709 0.998243 0.212667 11.00000 0.02638 0.02294 =
0.03592 -0.00234 -0.00216 -0.00172
PART 1
AFIX 13
H36 2 0.605245 1.057803 0.215805 21.00000 -1.20000
AFIX 13
PART 0
PART 2
H36A 2 0.609007 1.057159 0.216340 -21.00000 -1.20000
AFIX 0
PART 0
C37 1 0.614361 0.953099 0.162099 11.00000 0.02324 0.02675 =
0.02586 0.00221 0.00041 -0.00182
C38 1 0.650858 0.724537 0.250971 11.00000 0.02465 0.02169 =
0.02314 -0.00035 0.00087 -0.00178
C39 1 0.687880 0.663426 0.283616 11.00000 0.02582 0.02646 =
0.02599 0.00214 -0.00372 0.00037
AFIX 13
H39 2 0.701016 0.666389 0.327401 11.00000 -1.20000
AFIX 0
C40 1 0.725391 0.614586 0.242048 11.00000 0.02289 0.02595 =
0.02971 0.00144 -0.00117 0.00280
AFIX 13
H40 2 0.768935 0.577990 0.252051 11.00000 -1.20000
AFIX 0
C41 1 0.709205 0.645174 0.184839 11.00000 0.02314 0.02142 =
0.02656 -0.00217 0.00029 -0.00015
C42 1 0.634062 0.983306 0.100006 11.00000 0.03860 0.02789 =
0.02679 0.00215 -0.00109 -0.00677
C43 1 0.696763 1.046608 0.106823 11.00000 0.04056 0.03630 =
0.03707 0.01115 0.00108 -0.00900
AFIX 137
H43A 2 0.678089 1.091449 0.131065 11.00000 -1.50000
H43B 2 0.710984 1.066375 0.067063 11.00000 -1.50000
H43C 2 0.741391 1.022558 0.126710 11.00000 -1.50000
AFIX 0
C44 1 0.565037 1.022745 0.069088 11.00000 0.05170 0.04738 =
0.04005 0.01515 -0.01648 -0.01628
AFIX 137
H44A 2 0.524305 0.982941 0.064019 11.00000 -1.50000
H44B 2 0.579839 1.043184 0.029656 11.00000 -1.50000
H44C 2 0.546839 1.067322 0.093823 11.00000 -1.50000
AFIX 0
C45 1 0.663591 0.915573 0.060578 11.00000 0.07829 0.03925 =
0.03437 -0.00107 0.02521 -0.01742
AFIX 137
H45A 2 0.707002 0.889460 0.080675 11.00000 -1.50000
H45B 2 0.679783 0.937620 0.021988 11.00000 -1.50000
H45C 2 0.622980 0.876081 0.053713 11.00000 -1.50000
AFIX 0
C46 1 0.742085 0.615678 0.126077 11.00000 0.02937 0.02727 =
0.02559 -0.00164 0.00432 0.00462
C47 1 0.828339 0.602800 0.136108 11.00000 0.03520 0.04029 =
0.03391 -0.00245 0.00572 0.01146
AFIX 137
H47A 2 0.853194 0.654836 0.142788 11.00000 -1.50000
H47B 2 0.849905 0.577001 0.100616 11.00000 -1.50000
H47C 2 0.836723 0.568381 0.171295 11.00000 -1.50000
AFIX 0
C48 1 0.731015 0.676064 0.075303 11.00000 0.03178 0.02954 =
0.02845 -0.00448 0.00416 0.00507
AFIX 137
H48A 2 0.676691 0.680186 0.065028 11.00000 -1.50000
H48B 2 0.759132 0.658112 0.040029 11.00000 -1.50000
H48C 2 0.750098 0.728751 0.088183 11.00000 -1.50000
AFIX 0
C49 1 0.707349 0.532695 0.107830 11.00000 0.04643 0.02832 =
0.04018 -0.00849 0.00602 0.00329
AFIX 137
H49A 2 0.714568 0.494425 0.140874 11.00000 -1.50000
H49B 2 0.732884 0.512540 0.071981 11.00000 -1.50000
H49C 2 0.652788 0.539021 0.099180 11.00000 -1.50000
AFIX 0
SAME 0.02 0.04 C16S C15S O4S C14S C13S
PART 1
C13S 1 1.124100 0.204684 0.583684 10.50000 0.04190 0.05985 =
0.06310 -0.01096 0.00842 0.00511
AFIX 137
H13D 2 1.147286 0.242224 0.612500 10.50000 -1.50000
H13E 2 1.158965 0.195907 0.550316 10.50000 -1.50000
H13F 2 1.114029 0.153390 0.603694 10.50000 -1.50000
AFIX 0
C14S 1 1.049011 0.239944 0.559494 10.50000 0.04815 0.03672 =
0.02556 0.00302 0.00028 -0.00882
AFIX 23
H14A 2 1.059229 0.289057 0.535836 10.50000 -1.20000
H14B 2 1.023103 0.200483 0.532944 10.50000 -1.20000
AFIX 0
O4S 7 1.002900 0.258398 0.607873 10.50000 0.02957 0.03757 =
0.03302 0.00296 0.00256 0.00120
C15S 1 0.937012 0.284697 0.580552 10.50000 0.05009 0.05027 =
0.10951 -0.00029 -0.02222 0.00666
AFIX 23
H15D 2 0.914548 0.241795 0.555103 10.50000 -1.20000
H15E 2 0.947210 0.332139 0.555065 10.50000 -1.20000
AFIX 0
C16S 1 0.881683 0.307362 0.632649 10.50000 0.06901 0.11293 =
0.16029 0.05027 0.03784 0.04368
AFIX 137
H16D 2 0.900885 0.284512 0.670490 10.50000 -1.50000
H16E 2 0.830837 0.285753 0.623737 10.50000 -1.50000
H16F 2 0.878769 0.365975 0.636257 10.50000 -1.50000
AFIX 0
SAME 0.02 0.04 O5S C20S C19S C18S C17S
PART 0
PART 2
O5S 7 0.918487 0.409031 0.643309 10.50000 0.10437 0.09169 =
0.07782 0.00626 -0.01041 0.00068
C17S 1 0.952769 0.337012 0.673238 10.50000 0.09090 0.08430 =
0.08011 0.02075 -0.00127 -0.01125
AFIX 23
H17D 2 0.955086 0.342997 0.717459 10.50000 -1.20000
H17E 2 1.004235 0.324935 0.657999 10.50000 -1.20000
AFIX 0
C18S 1 0.895215 0.274874 0.653766 10.50000 0.08859 0.07905 =
0.06680 -0.00413 -0.00007 -0.00237
AFIX 23
H18A 2 0.844068 0.286057 0.669990 10.50000 -1.20000
H18B 2 0.911247 0.219843 0.665161 10.50000 -1.20000
AFIX 0
C19S 1 0.897940 0.288241 0.585296 10.50000 0.11301 0.07406 =
0.06858 0.00741 0.01517 0.00475
AFIX 23
H19A 2 0.945763 0.267300 0.568183 10.50000 -1.20000
H19B 2 0.853863 0.263034 0.564454 10.50000 -1.20000
AFIX 0
C20S 1 0.894294 0.379459 0.581952 10.50000 0.09704 0.08202 =
0.09122 0.00149 -0.02434 -0.00869
AFIX 23
H20A 2 0.929118 0.399948 0.550883 10.50000 -1.20000
H20B 2 0.841862 0.397503 0.572069 10.50000 -1.20000
AFIX 0
HKLF 4
REM kmc2_a.res in P2(1)/n
REM wR2 = 0.1741, GooF = S = 1.146, Restrained GooF = 1.116 for all data
REM R1 = 0.0667 for 9406 Fo > 4sig(Fo) and 0.0839 for all 11484 data
REM 929 parameters refined using 776 restraints
END
WGHT 0.0425 32.8814
REM Highest difference peak 0.790, deepest hole -0.579, 1-sigma level 0.092
Q1 1 0.4832 0.7746 0.2481 11.00000 0.05 0.79
;
_shelx_res_checksum 76903
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
Cr Cr1 0.41101(4) 0.70881(4) 0.13085(3) 0.02203(18) Uani d 1 . .
Cr Cr2 0.58662(4) 0.76920(4) 0.13648(3) 0.02130(18) Uani d 1 . .
K K1 0.55807(6) 0.56127(7) 0.22970(5) 0.0327(3) Uani d 1 . .
O O1S 0.6058(8) 0.4090(5) 0.2296(10) 0.049(3) Uani d 0.587(17) A 1
C C1S 0.5533(7) 0.3465(7) 0.2412(8) 0.063(4) Uani d 0.587(17) A 1
H H1SA 0.528328 0.328779 0.203324 0.076 Uiso calc 0.587(17) A 1
H H1SB 0.513550 0.365419 0.268906 0.076 Uiso calc 0.587(17) A 1
C C2S 0.5964(9) 0.2793(9) 0.2686(11) 0.091(5) Uani d 0.587(17) A 1
H H2SA 0.603743 0.235917 0.238776 0.109 Uiso calc 0.587(17) A 1
H H2SB 0.568293 0.257025 0.303037 0.109 Uiso calc 0.587(17) A 1
C C3S 0.6713(17) 0.3116(14) 0.2890(14) 0.050(4) Uani d 0.587(17) A 1
H H3SA 0.713334 0.276783 0.275147 0.060 Uiso calc 0.587(17) A 1
H H3SB 0.673816 0.314907 0.333405 0.060 Uiso calc 0.587(17) A 1
C C4S 0.6769(16) 0.3943(14) 0.2614(14) 0.043(4) Uani d 0.587(17) A 1
H H4SA 0.685046 0.435250 0.293076 0.052 Uiso calc 0.587(17) A 1
H H4SB 0.720071 0.396599 0.233331 0.052 Uiso calc 0.587(17) A 1
O O1T 0.6242(11) 0.4168(7) 0.2253(16) 0.054(5) Uani d 0.413(17) A 2
C C1T 0.5930(12) 0.3461(10) 0.2001(10) 0.066(5) Uani d 0.413(17) A 2
H H1TA 0.610987 0.338887 0.158522 0.080 Uiso calc 0.413(17) A 2
H H1TB 0.536703 0.349215 0.199215 0.080 Uiso calc 0.413(17) A 2
C C2T 0.6191(14) 0.2768(10) 0.2390(10) 0.066(5) Uani d 0.413(17) A 2
H H2TA 0.574619 0.246502 0.253899 0.079 Uiso calc 0.413(17) A 2
H H2TB 0.651435 0.239724 0.215731 0.079 Uiso calc 0.413(17) A 2
C C3T 0.663(3) 0.3118(19) 0.290(2) 0.050(6) Uani d 0.413(17) A 2
H H3TA 0.710063 0.280237 0.298537 0.060 Uiso calc 0.413(17) A 2
H H3TB 0.632272 0.313564 0.326991 0.060 Uiso calc 0.413(17) A 2
C C4T 0.683(2) 0.396(2) 0.269(2) 0.045(6) Uani d 0.413(17) A 2
H H4TA 0.682588 0.433901 0.303350 0.054 Uiso calc 0.413(17) A 2
H H4TB 0.733742 0.396666 0.250766 0.054 Uiso calc 0.413(17) A 2
O O2S 0.5608(6) 0.5163(4) 0.3545(2) 0.038(2) Uani d 0.790(12) A 1
C C5S 0.5691(6) 0.4587(5) 0.4026(4) 0.050(2) Uani d 0.790(12) A 1
H H5SA 0.604836 0.415591 0.391023 0.060 Uiso calc 0.790(12) A 1
H H5SB 0.519223 0.434002 0.411621 0.060 Uiso calc 0.790(12) A 1
C C6S 0.5993(9) 0.5028(7) 0.4567(5) 0.044(3) Uani d 0.790(12) A 1
H H6SA 0.654730 0.493560 0.462031 0.053 Uiso calc 0.790(12) A 1
H H6SB 0.572965 0.485423 0.493487 0.053 Uiso calc 0.790(12) A 1
C C7S 0.5826(5) 0.5922(5) 0.4427(4) 0.043(2) Uani d 0.790(12) A 1
H H7SA 0.553305 0.617503 0.475383 0.052 Uiso calc 0.790(12) A 1
H H7SB 0.630316 0.622723 0.436881 0.052 Uiso calc 0.790(12) A 1
C C8S 0.5356(4) 0.5880(4) 0.3847(3) 0.0345(18) Uani d 0.790(12) A 1
H H8SA 0.480547 0.584603 0.393573 0.041 Uiso calc 0.790(12) A 1
H H8SB 0.544564 0.636072 0.359638 0.041 Uiso calc 0.790(12) A 1
O O2T 0.557(3) 0.5422(16) 0.3573(7) 0.041(6) Uani d 0.210(12) A 2
C C5T 0.5298(18) 0.4646(15) 0.3745(13) 0.045(6) Uani d 0.210(12) A 2
H H5TA 0.538006 0.424975 0.341988 0.053 Uiso calc 0.210(12) A 2
H H5TB 0.474658 0.466935 0.383102 0.053 Uiso calc 0.210(12) A 2
C C6T 0.575(2) 0.4417(15) 0.4300(14) 0.049(7) Uani d 0.210(12) A 2
H H6TA 0.621760 0.412452 0.419488 0.058 Uiso calc 0.210(12) A 2
H H6TB 0.543955 0.407601 0.456920 0.058 Uiso calc 0.210(12) A 2
C C7T 0.594(4) 0.523(2) 0.4598(18) 0.046(7) Uani d 0.210(12) A 2
H H7TA 0.563213 0.530714 0.496510 0.055 Uiso calc 0.210(12) A 2
H H7TB 0.648382 0.526165 0.470622 0.055 Uiso calc 0.210(12) A 2
C C8T 0.573(2) 0.5845(14) 0.4123(13) 0.045(6) Uani d 0.210(12) A 2
H H8TA 0.526882 0.614913 0.424548 0.054 Uiso calc 0.210(12) A 2
H H8TB 0.615030 0.622876 0.406985 0.054 Uiso calc 0.210(12) A 2
K K2 0.4356(6) 0.9027(5) 0.2266(4) 0.0309(12) Uani d 0.425(11) B 1
O O3S 0.3948(14) 1.0310(12) 0.2892(10) 0.047(4) Uani d 0.425(11) B 1
C C9S 0.4349(9) 1.0755(10) 0.3363(8) 0.050(3) Uani d 0.425(11) B 1
H H9SA 0.455903 1.038433 0.367100 0.060 Uiso calc 0.425(11) B 1
H H9SB 0.477329 1.107075 0.319278 0.060 Uiso calc 0.425(11) B 1
C C10S 0.3786(9) 1.1282(11) 0.3620(8) 0.064(4) Uani d 0.425(11) B 1
H H10A 0.402850 1.177023 0.378970 0.077 Uiso calc 0.425(11) B 1
H H10B 0.350477 1.100410 0.394233 0.077 Uiso calc 0.425(11) B 1
C C11S 0.3250(11) 1.1496(14) 0.3094(10) 0.057(5) Uani d 0.425(11) B 1
H H11A 0.347279 1.190553 0.282538 0.069 Uiso calc 0.425(11) B 1
H H11B 0.274416 1.167740 0.323065 0.069 Uiso calc 0.425(11) B 1
C C12S 0.3219(19) 1.066(3) 0.280(3) 0.057(6) Uani d 0.425(11) B 1
H H12A 0.282176 1.032270 0.298926 0.069 Uiso calc 0.425(11) B 1
H H12B 0.310050 1.070319 0.236563 0.069 Uiso calc 0.425(11) B 1
K K2' 0.4346(4) 0.9220(5) 0.2103(4) 0.0510(16) Uani d 0.575(11) B 2
O O3T 0.3930(10) 1.0440(10) 0.2746(9) 0.065(5) Uani d 0.575(11) B 2
C C9T 0.4480(7) 1.0974(9) 0.3035(9) 0.076(4) Uani d 0.575(11) B 2
H H9TA 0.488837 1.111730 0.275171 0.092 Uiso calc 0.575(11) B 2
H H9TB 0.471441 1.070946 0.338974 0.092 Uiso calc 0.575(11) B 2
C C10T 0.4062(6) 1.1698(7) 0.3217(6) 0.054(3) Uani d 0.575(11) B 2
H H10C 0.405035 1.210400 0.289206 0.065 Uiso calc 0.575(11) B 2
H H10D 0.429152 1.194037 0.358307 0.065 Uiso calc 0.575(11) B 2
C C11T 0.3262(8) 1.1371(10) 0.3339(8) 0.059(4) Uani d 0.575(11) B 2
H H11C 0.286928 1.179658 0.330848 0.071 Uiso calc 0.575(11) B 2
H H11D 0.323401 1.110806 0.373710 0.071 Uiso calc 0.575(11) B 2
C C12T 0.3191(11) 1.0761(17) 0.2824(16) 0.041(4) Uani d 0.575(11) B 2
H H12C 0.282710 1.033024 0.292793 0.049 Uiso calc 0.575(11) B 2
H H12D 0.301007 1.102883 0.245170 0.049 Uiso calc 0.575(11) B 2
Cl Cl1 0.52900(6) 0.64638(7) 0.10074(5) 0.0269(3) Uani d 1 . .
Cl Cl2 0.47195(6) 0.82881(7) 0.09365(5) 0.0289(3) Uani d 1 . .
O O1 0.47373(18) 0.7867(2) 0.33659(14) 0.0277(7) Uani d 1 . .
N N1 0.3774(2) 0.6086(2) 0.17240(17) 0.0233(8) Uani d 1 . .
N N2 0.3313(2) 0.7696(2) 0.17552(17) 0.0242(8) Uani d 1 . .
N N3 0.6618(2) 0.7106(2) 0.18909(16) 0.0226(8) Uani d 1 . .
N N4 0.6155(2) 0.8721(2) 0.17729(17) 0.0229(8) Uani d 1 . .
C C1 0.3717(3) 0.6899(3) 0.2656(2) 0.0250(10) Uani d 1 . .
C C2 0.3832(2) 0.6153(3) 0.2353(2) 0.0245(10) Uani d 1 . .
C C3 0.3943(3) 0.5372(3) 0.2595(2) 0.0292(11) Uani d 1 . .
H H3 0.377189 0.521931 0.300628 0.035 Uiso calc 1 . .
C C4 0.3924(3) 0.4842(3) 0.2116(2) 0.0306(11) Uani d 1 . .
H H4 0.381307 0.425538 0.215513 0.037 Uiso calc 1 . .
C C5 0.3817(3) 0.5279(3) 0.1587(2) 0.0269(10) Uani d 1 . .
C C6 0.3380(3) 0.7603(3) 0.2378(2) 0.0259(10) Uani d 1 . .
C C7 0.2985(3) 0.8221(3) 0.2664(2) 0.0313(11) Uani d 1 . .
H H7A 0.281168 0.820188 0.308964 0.038 Uiso calc 0.425(11) B 1
H H7B 0.283916 0.822461 0.309648 0.038 Uiso calc 0.575(11) B 2
C C8 0.2640(3) 0.8681(3) 0.2209(2) 0.0302(11) Uani d 1 . .
H H8A 0.222858 0.908779 0.227007 0.036 Uiso calc 0.425(11) B 1
H H8B 0.220201 0.905557 0.227000 0.036 Uiso calc 0.575(11) B 2
C C9 0.2837(3) 0.8345(3) 0.1658(2) 0.0274(10) Uani d 1 . .
C C10 0.3694(3) 0.4958(3) 0.0955(2) 0.0315(11) Uani d 1 . .
C C11 0.3026(3) 0.4353(4) 0.0970(3) 0.0457(15) Uani d 1 . .
H H11E 0.314066 0.392926 0.126305 0.069 Uiso calc 1 . .
H H11F 0.295511 0.411304 0.057092 0.069 Uiso calc 1 . .
H H11G 0.255897 0.463302 0.108437 0.069 Uiso calc 1 . .
C C12 0.4410(3) 0.4513(3) 0.0741(2) 0.0379(13) Uani d 1 . .
H H12E 0.484119 0.488704 0.073287 0.057 Uiso calc 1 . .
H H12F 0.431755 0.429817 0.033667 0.057 Uiso calc 1 . .
H H12G 0.452829 0.406973 0.101703 0.057 Uiso calc 1 . .
C C13 0.3484(3) 0.5623(3) 0.0509(2) 0.0407(13) Uani d 1 . .
H H13A 0.303389 0.591071 0.064959 0.061 Uiso calc 1 . .
H H13B 0.337341 0.538470 0.011436 0.061 Uiso calc 1 . .
H H13C 0.391142 0.599871 0.047536 0.061 Uiso calc 1 . .
C C14 0.2546(3) 0.8608(3) 0.1039(2) 0.0296(11) Uani d 1 . .
C C15 0.1674(3) 0.8727(4) 0.1081(3) 0.0417(14) Uani d 1 . .
H H15A 0.143699 0.822526 0.121214 0.063 Uiso calc 1 . .
H H15B 0.146699 0.887878 0.068570 0.063 Uiso calc 1 . .
H H15C 0.156592 0.915374 0.137104 0.063 Uiso calc 1 . .
C C16 0.2696(3) 0.7981(3) 0.0558(2) 0.0338(12) Uani d 1 . .
H H16A 0.324488 0.794120 0.049094 0.051 Uiso calc 1 . .
H H16B 0.243696 0.813785 0.018326 0.051 Uiso calc 1 . .
H H16C 0.250135 0.745861 0.069023 0.051 Uiso calc 1 . .
C C17 0.2911(3) 0.9412(3) 0.0860(3) 0.0408(13) Uani d 1 . .
H H17A 0.281610 0.981388 0.117160 0.061 Uiso calc 1 . .
H H17B 0.268933 0.959579 0.047743 0.061 Uiso calc 1 . .
H H17C 0.346187 0.933919 0.081582 0.061 Uiso calc 1 . .
C C18 0.3725(3) 0.6909(3) 0.3328(2) 0.0292(11) Uani d 1 . .
C C19 0.3222(3) 0.6422(3) 0.3637(2) 0.0347(12) Uani d 1 . .
H H19 0.290249 0.606214 0.341870 0.042 Uiso calc 1 . .
C C20 0.3176(3) 0.6449(4) 0.4256(2) 0.0417(14) Uani d 1 . .
H H20 0.284193 0.609342 0.445736 0.050 Uiso calc 1 . .
C C21 0.3615(3) 0.6993(4) 0.4586(2) 0.0391(13) Uani d 1 . .
H H21 0.357026 0.701982 0.500982 0.047 Uiso calc 1 . .
C C22 0.4122(3) 0.7498(3) 0.4288(2) 0.0340(12) Uani d 1 . .
C C23 0.4186(3) 0.7421(3) 0.3665(2) 0.0266(10) Uani d 1 . .
C C24 0.4585(3) 0.8154(3) 0.4608(2) 0.0366(12) Uani d 1 . .
C C25 0.4184(3) 0.8971(4) 0.4477(3) 0.0428(14) Uani d 1 . .
H H25A 0.417957 0.907434 0.404403 0.064 Uiso calc 1 . .
H H25B 0.446091 0.940351 0.468491 0.064 Uiso calc 1 . .
H H25C 0.365928 0.895119 0.462139 0.064 Uiso calc 1 . .
C C26 0.4634(3) 0.8028(4) 0.5285(2) 0.0458(15) Uani d 1 . .
H H26A 0.411875 0.799872 0.544812 0.069 Uiso calc 1 . .
H H26B 0.490849 0.847902 0.547084 0.069 Uiso calc 1 . .
H H26C 0.490574 0.752631 0.537239 0.069 Uiso calc 1 . .
C C27 0.5364(3) 0.8160(3) 0.4326(2) 0.0313(11) Uani d 1 . .
C C28 0.6041(3) 0.8295(3) 0.4634(2) 0.0365(12) Uani d 1 . .
H H28 0.603215 0.836433 0.505765 0.044 Uiso calc 1 . .
C C29 0.6723(3) 0.8330(3) 0.4346(2) 0.0358(12) Uani d 1 . .
H H29 0.717907 0.843859 0.456657 0.043 Uiso calc 1 . .
C C30 0.6746(3) 0.8206(3) 0.3730(2) 0.0300(11) Uani d 1 . .
H H30 0.722208 0.823487 0.353277 0.036 Uiso calc 1 . .
C C31 0.6092(3) 0.8042(3) 0.3394(2) 0.0246(10) Uani d 1 . .
C C32 0.5405(3) 0.8025(3) 0.3701(2) 0.0254(10) Uani d 1 . .
C C33 0.6145(3) 0.7954(3) 0.2730(2) 0.0237(10) Uani d 1 . .
C C34 0.6048(3) 0.8673(3) 0.2392(2) 0.0236(10) Uani d 1 . .
C C35 0.5922(3) 0.9455(3) 0.2622(2) 0.0251(10) Uani d 1 . .
H H35 0.606699 0.961362 0.304122 0.030 Uiso calc 0.425(11) B 1
H H35A 0.602880 0.961416 0.304779 0.030 Uiso calc 0.575(11) B 2
C C36 0.5987(3) 0.9982(3) 0.2127(2) 0.0284(11) Uani d 1 . .
H H36 0.605245 1.057803 0.215805 0.034 Uiso calc 0.425(11) B 1
H H36A 0.609007 1.057159 0.216340 0.034 Uiso calc 0.575(11) B 2
C C37 0.6144(3) 0.9531(3) 0.1621(2) 0.0253(10) Uani d 1 . .
C C38 0.6509(3) 0.7245(3) 0.2510(2) 0.0232(10) Uani d 1 . .
C C39 0.6879(3) 0.6634(3) 0.2836(2) 0.0261(10) Uani d 1 . .
H H39 0.701016 0.666389 0.327401 0.031 Uiso calc 1 . .
C C40 0.7254(3) 0.6146(3) 0.2420(2) 0.0262(10) Uani d 1 . .
H H40 0.768935 0.577990 0.252051 0.031 Uiso calc 1 . .
C C41 0.7092(3) 0.6452(3) 0.1848(2) 0.0237(10) Uani d 1 . .
C C42 0.6341(3) 0.9833(3) 0.1000(2) 0.0311(11) Uani d 1 . .
C C43 0.6968(3) 1.0466(3) 0.1068(2) 0.0380(13) Uani d 1 . .
H H43A 0.678089 1.091449 0.131065 0.057 Uiso calc 1 . .
H H43B 0.710984 1.066375 0.067063 0.057 Uiso calc 1 . .
H H43C 0.741391 1.022558 0.126710 0.057 Uiso calc 1 . .
C C44 0.5650(3) 1.0227(4) 0.0691(3) 0.0465(15) Uani d 1 . .
H H44A 0.524305 0.982941 0.064019 0.070 Uiso calc 1 . .
H H44B 0.579839 1.043184 0.029656 0.070 Uiso calc 1 . .
H H44C 0.546839 1.067322 0.093823 0.070 Uiso calc 1 . .
C C45 0.6636(4) 0.9156(4) 0.0606(3) 0.0504(16) Uani d 1 . .
H H45A 0.707002 0.889460 0.080675 0.076 Uiso calc 1 . .
H H45B 0.679783 0.937620 0.021988 0.076 Uiso calc 1 . .
H H45C 0.622980 0.876081 0.053713 0.076 Uiso calc 1 . .
C C46 0.7421(3) 0.6157(3) 0.1261(2) 0.0274(10) Uani d 1 . .
C C47 0.8283(3) 0.6028(3) 0.1361(2) 0.0364(12) Uani d 1 . .
H H47A 0.853194 0.654836 0.142788 0.055 Uiso calc 1 . .
H H47B 0.849905 0.577001 0.100616 0.055 Uiso calc 1 . .
H H47C 0.836723 0.568381 0.171295 0.055 Uiso calc 1 . .
C C48 0.7310(3) 0.6761(3) 0.0753(2) 0.0299(11) Uani d 1 . .
H H48A 0.676691 0.680186 0.065028 0.045 Uiso calc 1 . .
H H48B 0.759132 0.658112 0.040029 0.045 Uiso calc 1 . .
H H48C 0.750098 0.728751 0.088183 0.045 Uiso calc 1 . .
C C49 0.7073(3) 0.5327(3) 0.1078(3) 0.0383(13) Uani d 1 . .
H H49A 0.714568 0.494425 0.140874 0.057 Uiso calc 1 . .
H H49B 0.732884 0.512540 0.071981 0.057 Uiso calc 1 . .
H H49C 0.652788 0.539021 0.099180 0.057 Uiso calc 1 . .
C C13S 1.1241(7) 0.2047(8) 0.5837(6) 0.055(3) Uani d 0.5 C 1
H H13D 1.147286 0.242224 0.612500 0.082 Uiso calc 0.5 C 1
H H13E 1.158965 0.195907 0.550316 0.082 Uiso calc 0.5 C 1
H H13F 1.114029 0.153390 0.603694 0.082 Uiso calc 0.5 C 1
C C14S 1.0490(6) 0.2399(7) 0.5595(4) 0.037(2) Uani d 0.5 C 1
H H14A 1.059229 0.289057 0.535836 0.044 Uiso calc 0.5 C 1
H H14B 1.023103 0.200483 0.532944 0.044 Uiso calc 0.5 C 1
O O4S 1.0029(4) 0.2584(4) 0.6079(3) 0.0334(15) Uani d 0.5 C 1
C C15S 0.9370(8) 0.2847(12) 0.5806(9) 0.070(4) Uani d 0.5 C 1
H H15D 0.914548 0.241795 0.555103 0.084 Uiso calc 0.5 C 1
H H15E 0.947210 0.332139 0.555065 0.084 Uiso calc 0.5 C 1
C C16S 0.8817(12) 0.3074(15) 0.6326(12) 0.114(8) Uani d 0.5 C 1
H H16D 0.900885 0.284512 0.670490 0.171 Uiso calc 0.5 C 1
H H16E 0.830837 0.285753 0.623737 0.171 Uiso calc 0.5 C 1
H H16F 0.878769 0.365975 0.636257 0.171 Uiso calc 0.5 C 1
O O5S 0.9185(7) 0.4090(8) 0.6433(5) 0.091(3) Uani d 0.5 D 2
C C17S 0.9528(10) 0.3370(10) 0.6732(8) 0.085(4) Uani d 0.5 D 2
H H17D 0.955086 0.342997 0.717459 0.102 Uiso calc 0.5 D 2
H H17E 1.004235 0.324935 0.657999 0.102 Uiso calc 0.5 D 2
C C18S 0.8952(12) 0.2749(11) 0.6538(8) 0.078(5) Uani d 0.5 D 2
H H18A 0.844068 0.286057 0.669990 0.094 Uiso calc 0.5 D 2
H H18B 0.911247 0.219843 0.665161 0.094 Uiso calc 0.5 D 2
C C19S 0.8979(15) 0.2882(12) 0.5853(8) 0.085(5) Uani d 0.5 D 2
H H19A 0.945763 0.267300 0.568183 0.102 Uiso calc 0.5 D 2
H H19B 0.853863 0.263034 0.564454 0.102 Uiso calc 0.5 D 2
C C20S 0.8943(12) 0.3795(10) 0.5820(8) 0.090(5) Uani d 0.5 D 2
H H20A 0.929118 0.399948 0.550883 0.108 Uiso calc 0.5 D 2
H H20B 0.841862 0.397503 0.572069 0.108 Uiso calc 0.5 D 2
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
Cr1 0.0242(4) 0.0191(4) 0.0228(4) 0.0003(3) 0.0007(3) -0.0001(3)
Cr2 0.0235(4) 0.0198(4) 0.0206(4) 0.0004(3) -0.0004(3) -0.0006(3)
K1 0.0276(6) 0.0356(6) 0.0350(6) -0.0011(5) 0.0022(5) 0.0036(5)
O1S 0.042(6) 0.038(5) 0.066(6) 0.007(4) -0.012(6) 0.003(5)
C1S 0.047(6) 0.053(6) 0.089(9) -0.004(5) -0.014(6) 0.017(6)
C2S 0.064(8) 0.073(8) 0.135(13) -0.015(6) -0.025(9) 0.046(9)
C3S 0.040(8) 0.045(8) 0.066(8) 0.008(6) 0.003(6) 0.015(7)
C4S 0.034(7) 0.045(7) 0.051(10) 0.008(6) 0.001(6) 0.016(7)
O1T 0.039(9) 0.045(7) 0.078(10) -0.006(6) -0.024(9) 0.007(6)
C1T 0.061(10) 0.056(8) 0.081(11) 0.000(7) -0.031(8) -0.009(7)
C2T 0.071(11) 0.040(7) 0.086(11) 0.003(7) -0.028(9) -0.015(7)
C3T 0.029(11) 0.047(10) 0.072(11) 0.002(8) -0.017(9) 0.001(8)
C4T 0.030(9) 0.044(9) 0.060(12) 0.002(8) -0.010(8) -0.007(8)
O2S 0.055(4) 0.028(4) 0.032(3) 0.005(4) 0.002(3) -0.004(2)
C5S 0.066(6) 0.040(4) 0.044(5) 0.010(4) 0.005(5) 0.005(3)
C6S 0.039(5) 0.056(6) 0.038(4) 0.011(5) 0.003(4) 0.007(4)
C7S 0.047(4) 0.052(4) 0.031(4) 0.006(4) -0.006(4) -0.003(4)
C8S 0.040(4) 0.036(4) 0.027(4) 0.004(3) 0.004(3) -0.001(3)
O2T 0.058(13) 0.032(11) 0.034(9) -0.005(11) 0.007(9) 0.000(8)
C5T 0.053(13) 0.032(10) 0.049(12) -0.004(10) 0.001(10) 0.004(9)
C6T 0.059(14) 0.042(10) 0.045(13) 0.002(11) 0.000(12) 0.004(9)
C7T 0.055(16) 0.048(13) 0.036(10) 0.006(11) 0.001(11) -0.008(10)
C8T 0.055(13) 0.041(9) 0.040(11) -0.001(10) -0.001(11) -0.004(9)
K2 0.032(2) 0.023(2) 0.037(3) 0.0004(16) -0.0005(18) 0.0010(16)
O3S 0.041(6) 0.039(6) 0.061(8) 0.012(5) -0.017(6) -0.024(6)
C9S 0.042(6) 0.039(7) 0.067(8) 0.004(5) -0.017(6) -0.019(6)
C10S 0.049(7) 0.062(7) 0.080(8) 0.007(6) -0.015(6) -0.038(6)
C11S 0.037(7) 0.056(8) 0.077(10) 0.012(6) -0.003(7) -0.029(8)
C12S 0.041(10) 0.048(9) 0.084(11) 0.005(8) -0.001(9) -0.033(9)
K2' 0.0238(15) 0.058(4) 0.071(4) -0.002(2) 0.002(2) -0.041(3)
O3T 0.038(5) 0.053(7) 0.104(10) 0.003(5) 0.005(6) -0.040(7)
C9T 0.050(6) 0.062(7) 0.117(9) 0.003(5) -0.004(6) -0.046(7)
C10T 0.038(5) 0.044(5) 0.081(7) 0.001(4) -0.007(5) -0.028(5)
C11T 0.039(5) 0.058(7) 0.081(9) -0.001(5) 0.003(6) -0.036(7)
C12T 0.021(7) 0.047(12) 0.054(9) 0.003(6) -0.001(6) -0.016(8)
Cl1 0.0259(6) 0.0235(6) 0.0313(6) -0.0012(5) 0.0018(5) -0.0056(5)
Cl2 0.0264(6) 0.0239(6) 0.0363(6) -0.0024(5) -0.0046(5) 0.0055(5)
O1 0.0244(17) 0.0361(19) 0.0227(17) -0.0029(15) 0.0010(13) -0.0005(14)
N1 0.023(2) 0.022(2) 0.025(2) 0.0006(16) 0.0015(16) 0.0029(16)
N2 0.023(2) 0.022(2) 0.027(2) 0.0008(16) -0.0002(16) 0.0009(16)
N3 0.027(2) 0.023(2) 0.0189(19) 0.0003(16) 0.0008(15) -0.0017(16)
N4 0.025(2) 0.021(2) 0.023(2) 0.0005(16) -0.0006(16) -0.0017(16)
C1 0.025(2) 0.027(3) 0.022(2) -0.001(2) -0.0013(19) 0.0034(19)
C2 0.018(2) 0.029(3) 0.027(2) -0.0030(19) -0.0002(18) 0.000(2)
C3 0.023(2) 0.030(3) 0.034(3) -0.001(2) 0.003(2) 0.006(2)
C4 0.024(2) 0.024(3) 0.044(3) -0.001(2) 0.001(2) 0.005(2)
C5 0.023(2) 0.025(3) 0.032(3) -0.003(2) 0.003(2) 0.000(2)
C6 0.023(2) 0.028(3) 0.027(2) 0.001(2) 0.0004(19) -0.001(2)
C7 0.028(3) 0.034(3) 0.032(3) 0.003(2) 0.000(2) -0.005(2)
C8 0.024(2) 0.029(3) 0.037(3) 0.006(2) -0.003(2) -0.005(2)
C9 0.022(2) 0.024(3) 0.037(3) 0.000(2) 0.001(2) 0.000(2)
C10 0.036(3) 0.024(3) 0.034(3) -0.003(2) -0.002(2) -0.007(2)
C11 0.043(3) 0.047(4) 0.048(3) -0.014(3) 0.004(3) -0.015(3)
C12 0.047(3) 0.029(3) 0.038(3) -0.002(2) 0.007(2) -0.006(2)
C13 0.048(3) 0.037(3) 0.037(3) -0.003(3) -0.015(3) -0.008(2)
C14 0.029(3) 0.022(2) 0.038(3) 0.005(2) -0.002(2) 0.006(2)
C15 0.033(3) 0.052(4) 0.040(3) 0.010(3) -0.005(2) 0.010(3)
C16 0.035(3) 0.036(3) 0.030(3) 0.003(2) -0.008(2) 0.004(2)
C17 0.047(3) 0.028(3) 0.048(3) 0.003(2) 0.001(3) 0.013(2)
C18 0.025(3) 0.035(3) 0.028(3) 0.001(2) 0.001(2) 0.000(2)
C19 0.030(3) 0.042(3) 0.032(3) -0.005(2) 0.000(2) 0.000(2)
C20 0.039(3) 0.048(3) 0.038(3) -0.009(3) 0.009(2) 0.006(3)
C21 0.039(3) 0.052(4) 0.026(3) -0.003(3) 0.007(2) 0.002(2)
C22 0.032(3) 0.045(3) 0.025(3) 0.004(2) 0.004(2) 0.000(2)
C23 0.026(2) 0.029(3) 0.025(2) 0.001(2) 0.002(2) 0.004(2)
C24 0.040(3) 0.044(3) 0.027(3) -0.001(3) 0.001(2) -0.006(2)
C25 0.043(3) 0.044(3) 0.042(3) 0.005(3) 0.004(3) -0.013(3)
C26 0.041(3) 0.068(4) 0.029(3) -0.003(3) 0.006(2) -0.008(3)
C27 0.034(3) 0.030(3) 0.029(3) -0.001(2) 0.002(2) -0.004(2)
C28 0.044(3) 0.042(3) 0.023(3) -0.008(3) -0.001(2) -0.006(2)
C29 0.033(3) 0.042(3) 0.032(3) -0.002(2) -0.008(2) 0.000(2)
C30 0.030(3) 0.030(3) 0.030(3) -0.004(2) -0.001(2) -0.004(2)
C31 0.029(3) 0.022(2) 0.023(2) 0.001(2) -0.0007(19) 0.0007(19)
C32 0.032(3) 0.020(2) 0.024(2) -0.002(2) -0.001(2) -0.0032(19)
C33 0.023(2) 0.028(2) 0.020(2) -0.0025(19) -0.0013(18) -0.0025(19)
C34 0.021(2) 0.022(2) 0.029(2) -0.0013(18) 0.0023(19) -0.0002(19)
C35 0.022(2) 0.025(2) 0.028(2) -0.0012(19) -0.0010(19) -0.005(2)
C36 0.026(2) 0.023(2) 0.036(3) -0.002(2) -0.002(2) -0.002(2)
C37 0.023(2) 0.027(3) 0.026(2) -0.0018(19) 0.0004(19) 0.002(2)
C38 0.025(2) 0.022(2) 0.023(2) -0.0018(19) 0.0009(19) -0.0003(19)
C39 0.026(2) 0.026(3) 0.026(2) 0.000(2) -0.0037(19) 0.002(2)
C40 0.023(2) 0.026(3) 0.030(3) 0.003(2) -0.0012(19) 0.001(2)
C41 0.023(2) 0.021(2) 0.027(2) -0.0002(19) 0.0003(19) -0.0022(19)
C42 0.039(3) 0.028(3) 0.027(3) -0.007(2) -0.001(2) 0.002(2)
C43 0.041(3) 0.036(3) 0.037(3) -0.009(2) 0.001(2) 0.011(2)
C44 0.052(4) 0.047(4) 0.040(3) -0.016(3) -0.016(3) 0.015(3)
C45 0.078(5) 0.039(3) 0.034(3) -0.017(3) 0.025(3) -0.001(3)
C46 0.029(3) 0.027(3) 0.026(2) 0.005(2) 0.004(2) -0.002(2)
C47 0.035(3) 0.040(3) 0.034(3) 0.011(2) 0.006(2) -0.002(2)
C48 0.032(3) 0.030(3) 0.028(3) 0.005(2) 0.004(2) -0.004(2)
C49 0.046(3) 0.028(3) 0.040(3) 0.003(2) 0.006(3) -0.008(2)
C13S 0.042(6) 0.060(8) 0.063(8) 0.005(6) 0.008(5) -0.011(7)
C14S 0.048(5) 0.037(6) 0.026(5) -0.009(4) 0.000(4) 0.003(4)
O4S 0.030(3) 0.038(4) 0.033(4) 0.001(3) 0.003(3) 0.003(3)
C15S 0.050(7) 0.050(8) 0.110(11) 0.007(7) -0.022(7) 0.000(8)
C16S 0.069(11) 0.113(16) 0.160(18) 0.044(11) 0.038(12) 0.050(14)
O5S 0.104(9) 0.092(7) 0.078(7) 0.001(7) -0.010(6) 0.006(6)
C17S 0.091(11) 0.084(10) 0.080(9) -0.011(7) -0.001(8) 0.021(8)
C18S 0.089(11) 0.079(9) 0.067(8) -0.002(9) 0.000(8) -0.004(8)
C19S 0.113(14) 0.074(8) 0.069(8) 0.005(11) 0.015(9) 0.007(7)
C20S 0.097(11) 0.082(8) 0.091(9) -0.009(9) -0.024(9) 0.001(7)
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'
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
N1 Cr1 N2 . . 88.81(16) ?
N1 Cr1 Cl2 . . 169.13(12) ?
N2 Cr1 Cl2 . . 93.93(12) ?
N1 Cr1 Cl1 . . 91.66(11) ?
N2 Cr1 Cl1 . . 163.96(12) ?
Cl2 Cr1 Cl1 . . 82.83(5) ?
N1 Cr1 K2 . . 118.01(15) ?
N2 Cr1 K2 . . 51.78(18) ?
Cl2 Cr1 K2 . . 57.04(11) ?
Cl1 Cr1 K2 . . 114.78(15) ?
N1 Cr1 K2' . . 124.53(17) ?
N2 Cr1 K2' . . 53.02(15) ?
Cl2 Cr1 K2' . . 51.14(13) ?
Cl1 Cr1 K2' . . 114.90(10) ?
N4 Cr2 N3 . . 89.43(15) ?
N4 Cr2 Cl1 . . 168.02(12) ?
N3 Cr2 Cl1 . . 92.90(11) ?
N4 Cr2 Cl2 . . 91.85(11) ?
N3 Cr2 Cl2 . . 164.49(12) ?
Cl1 Cr2 Cl2 . . 82.81(5) ?
O1T K1 O2T . . 86.8(10) ?
O1S K1 O2S . . 75.7(5) ?
O1S K1 C3 . . 100.1(4) ?
O1T K1 C3 . . 107.9(5) ?
O2T K1 C3 . . 75.4(9) ?
O2S K1 C3 . . 75.7(2) ?
O1S K1 C39 . . 107.1(3) ?
O1T K1 C39 . . 101.0(5) ?
O2T K1 C39 . . 71.7(7) ?
O2S K1 C39 . . 76.4(2) ?
C3 K1 C39 . . 134.27(14) ?
O1S K1 C40 . . 88.5(3) ?
O1T K1 C40 . . 81.2(4) ?
O2T K1 C40 . . 87.7(9) ?
O2S K1 C40 . . 89.2(2) ?
C3 K1 C40 . . 159.96(14) ?
C39 K1 C40 . . 26.36(13) ?
O1S K1 C41 . . 98.8(4) ?
O1T K1 C41 . . 91.1(5) ?
O2T K1 C41 . . 112.1(8) ?
O2S K1 C41 . . 114.6(2) ?
C3 K1 C41 . . 160.22(13) ?
C39 K1 C41 . . 42.33(12) ?
C40 K1 C41 . . 25.79(12) ?
O1S K1 C4 . . 84.5(3) ?
O1T K1 C4 . . 91.7(4) ?
O2T K1 C4 . . 93.7(8) ?
O2S K1 C4 . . 91.2(2) ?
C3 K1 C4 . . 25.56(13) ?
C39 K1 C4 . . 159.82(13) ?
C40 K1 C4 . . 172.74(13) ?
C41 K1 C4 . . 154.14(13) ?
O1S K1 C38 . . 130.3(3) ?
O1T K1 C38 . . 123.3(4) ?
O2T K1 C38 . . 87.5(6) ?
O2S K1 C38 . . 94.37(19) ?
C3 K1 C38 . . 124.79(13) ?
C39 K1 C38 . . 25.77(12) ?
C40 K1 C38 . . 42.14(12) ?
C41 K1 C38 . . 41.10(12) ?
C4 K1 C38 . . 144.99(13) ?
O1S K1 C2 . . 124.6(3) ?
O1T K1 C2 . . 132.2(4) ?
O2T K1 C2 . . 88.6(9) ?
O2S K1 C2 . . 92.2(2) ?
C3 K1 C2 . . 26.20(13) ?
C39 K1 C2 . . 122.36(13) ?
C40 K1 C2 . . 146.08(13) ?
C41 K1 C2 . . 134.04(12) ?
C4 K1 C2 . . 41.16(12) ?
C38 K1 C2 . . 104.01(12) ?
O1S K1 N3 . . 123.7(4) ?
O1T K1 N3 . . 115.9(5) ?
O2T K1 N3 . . 112.0(6) ?
O2S K1 N3 . . 118.1(2) ?
C3 K1 N3 . . 135.73(12) ?
C39 K1 N3 . . 42.56(11) ?
C40 K1 N3 . . 42.22(11) ?
C41 K1 N3 . . 24.84(11) ?
C4 K1 N3 . . 142.29(12) ?
C38 K1 N3 . . 25.43(10) ?
C2 K1 N3 . . 109.91(11) ?
C1S O1S C4S . . 110.2(10) ?
C1S O1S K1 . . 119.5(9) ?
C4S O1S K1 . . 115.4(13) ?
O1S C1S C2S . . 107.5(9) ?
O1S C1S H1SA . . 110.2 ?
C2S C1S H1SA . . 110.2 ?
O1S C1S H1SB . . 110.2 ?
C2S C1S H1SB . . 110.2 ?
H1SA C1S H1SB . . 108.5 ?
C1S C2S C3S . . 107.4(11) ?
C1S C2S H2SA . . 110.2 ?
C3S C2S H2SA . . 110.2 ?
C1S C2S H2SB . . 110.2 ?
C3S C2S H2SB . . 110.2 ?
H2SA C2S H2SB . . 108.5 ?
C2S C3S C4S . . 105.4(11) ?
C2S C3S H3SA . . 110.7 ?
C4S C3S H3SA . . 110.7 ?
C2S C3S H3SB . . 110.7 ?
C4S C3S H3SB . . 110.7 ?
H3SA C3S H3SB . . 108.8 ?
O1S C4S C3S . . 107.1(11) ?
O1S C4S K1 . . 42.9(10) ?
C3S C4S K1 . . 139(2) ?
O1S C4S H4SA . . 110.3 ?
C3S C4S H4SA . . 110.3 ?
K1 C4S H4SA . . 71.4 ?
O1S C4S H4SB . . 110.3 ?
C3S C4S H4SB . . 110.3 ?
K1 C4S H4SB . . 107.3 ?
H4SA C4S H4SB . . 108.6 ?
C1T O1T C4T . . 109.5(13) ?
C1T O1T K1 . . 126.7(13) ?
C4T O1T K1 . . 120(2) ?
O1T C1T C2T . . 107.2(12) ?
O1T C1T H1TA . . 110.3 ?
C2T C1T H1TA . . 110.3 ?
O1T C1T H1TB . . 110.3 ?
C2T C1T H1TB . . 110.3 ?
H1TA C1T H1TB . . 108.5 ?
C3T C2T C1T . . 106.9(12) ?
C3T C2T H2TA . . 110.3 ?
C1T C2T H2TA . . 110.3 ?
C3T C2T H2TB . . 110.3 ?
C1T C2T H2TB . . 110.3 ?
H2TA C2T H2TB . . 108.6 ?
C2T C3T C4T . . 104.0(19) ?
C2T C3T H3TA . . 111.0 ?
C4T C3T H3TA . . 111.0 ?
C2T C3T H3TB . . 111.0 ?
C4T C3T H3TB . . 111.0 ?
H3TA C3T H3TB . . 109.0 ?
O1T C4T C3T . . 105.7(12) ?
O1T C4T H4TA . . 110.6 ?
C3T C4T H4TA . . 110.6 ?
O1T C4T H4TB . . 110.6 ?
C3T C4T H4TB . . 110.6 ?
H4TA C4T H4TB . . 108.7 ?
C8S O2S C5S . . 103.3(6) ?
C8S O2S K1 . . 103.6(4) ?
C5S O2S K1 . . 152.9(5) ?
O2S C5S C6S . . 107.6(8) ?
O2S C5S H5SA . . 110.2 ?
C6S C5S H5SA . . 110.2 ?
O2S C5S H5SB . . 110.2 ?
C6S C5S H5SB . . 110.2 ?
H5SA C5S H5SB . . 108.5 ?
C5S C6S C7S . . 104.2(8) ?
C5S C6S H6SA . . 110.9 ?
C7S C6S H6SA . . 110.9 ?
C5S C6S H6SB . . 110.9 ?
C7S C6S H6SB . . 110.9 ?
H6SA C6S H6SB . . 108.9 ?
C8S C7S C6S . . 103.0(8) ?
C8S C7S H7SA . . 111.2 ?
C6S C7S H7SA . . 111.2 ?
C8S C7S H7SB . . 111.2 ?
C6S C7S H7SB . . 111.2 ?
H7SA C7S H7SB . . 109.1 ?
O2S C8S C7S . . 105.6(7) ?
O2S C8S K1 . . 52.8(3) ?
C7S C8S K1 . . 140.6(5) ?
O2S C8S H8SA . . 110.6 ?
C7S C8S H8SA . . 110.6 ?
K1 C8S H8SA . . 108.2 ?
O2S C8S H8SB . . 110.6 ?
C7S C8S H8SB . . 110.6 ?
K1 C8S H8SB . . 61.7 ?
H8SA C8S H8SB . . 108.8 ?
C5T O2T C8T . . 105.9(16) ?
C5T O2T K1 . . 111.7(16) ?
C8T O2T K1 . . 142.3(18) ?
O2T C5T C6T . . 105.7(18) ?
O2T C5T H5TA . . 110.6 ?
C6T C5T H5TA . . 110.6 ?
O2T C5T H5TB . . 110.6 ?
C6T C5T H5TB . . 110.6 ?
H5TA C5T H5TB . . 108.7 ?
C5T C6T C7T . . 103.9(19) ?
C5T C6T H6TA . . 111.0 ?
C7T C6T H6TA . . 111.0 ?
C5T C6T H6TB . . 111.0 ?
C7T C6T H6TB . . 111.0 ?
H6TA C6T H6TB . . 109.0 ?
C8T C7T C6T . . 104.1(19) ?
C8T C7T H7TA . . 110.9 ?
C6T C7T H7TA . . 110.9 ?
C8T C7T H7TB . . 110.9 ?
C6T C7T H7TB . . 110.9 ?
H7TA C7T H7TB . . 108.9 ?
O2T C8T C7T . . 107.7(18) ?
O2T C8T H8TA . . 110.2 ?
C7T C8T H8TA . . 110.2 ?
O2T C8T H8TB . . 110.2 ?
C7T C8T H8TB . . 110.2 ?
H8TA C8T H8TB . . 108.5 ?
O3S K2 C7 . . 88.9(7) ?
O3S K2 C6 . . 116.3(7) ?
C7 K2 C6 . . 27.69(16) ?
O3S K2 C35 . . 85.5(6) ?
C7 K2 C35 . . 143.7(3) ?
C6 K2 C35 . . 135.8(3) ?
O3S K2 C34 . . 112.2(6) ?
C7 K2 C34 . . 134.1(2) ?
C6 K2 C34 . . 114.0(3) ?
C35 K2 C34 . . 27.34(15) ?
O3S K2 C8 . . 84.3(6) ?
C7 K2 C8 . . 26.96(16) ?
C6 K2 C8 . . 43.83(19) ?
C35 K2 C8 . . 166.2(4) ?
C34 K2 C8 . . 157.8(3) ?
O3S K2 N2 . . 127.5(6) ?
C7 K2 N2 . . 44.77(18) ?
C6 K2 N2 . . 26.75(14) ?
C35 K2 N2 . . 145.3(3) ?
C34 K2 N2 . . 118.0(3) ?
C8 K2 N2 . . 43.28(18) ?
O3S K2 C9 . . 106.2(6) ?
C7 K2 C9 . . 43.31(19) ?
C6 K2 C9 . . 42.46(18) ?
C35 K2 C9 . . 167.5(4) ?
C34 K2 C9 . . 141.5(4) ?
C8 K2 C9 . . 25.74(15) ?
N2 K2 C9 . . 25.41(14) ?
O3S K2 O1 . . 98.0(6) ?
C7 K2 O1 . . 69.58(18) ?
C6 K2 O1 . . 64.00(16) ?
C35 K2 O1 . . 75.7(2) ?
C34 K2 O1 . . 67.42(19) ?
C8 K2 O1 . . 96.5(2) ?
N2 K2 O1 . . 88.0(2) ?
C9 K2 O1 . . 106.1(2) ?
O3S K2 Cl2 . . 146.5(6) ?
C7 K2 Cl2 . . 106.0(3) ?
C6 K2 Cl2 . . 84.0(3) ?
C35 K2 Cl2 . . 98.1(3) ?
C34 K2 Cl2 . . 79.0(2) ?
C8 K2 Cl2 . . 95.5(3) ?
N2 K2 Cl2 . . 61.2(2) ?
C9 K2 Cl2 . . 69.8(2) ?
O1 K2 Cl2 . . 115.2(3) ?
O3S K2 C36 . . 84.4(6) ?
C7 K2 C36 . . 167.6(3) ?
C6 K2 C36 . . 155.0(3) ?
C35 K2 C36 . . 25.45(15) ?
C34 K2 C36 . . 41.56(18) ?
C8 K2 C36 . . 160.3(3) ?
N2 K2 C36 . . 145.6(4) ?
C9 K2 C36 . . 148.9(3) ?
O1 K2 C36 . . 101.0(3) ?
Cl2 K2 C36 . . 85.2(2) ?
O3S K2 N4 . . 123.3(6) ?
C7 K2 N4 . . 143.8(3) ?
C6 K2 N4 . . 116.9(3) ?
C35 K2 N4 . . 41.64(17) ?
C34 K2 N4 . . 24.25(13) ?
C8 K2 N4 . . 151.1(4) ?
N2 K2 N4 . . 108.9(3) ?
C9 K2 N4 . . 125.9(3) ?
O1 K2 N4 . . 88.3(2) ?
Cl2 K2 N4 . . 57.19(17) ?
C36 K2 N4 . . 39.49(16) ?
C12S O3S C9S . . 108.9(12) ?
C12S O3S K2 . . 120.1(13) ?
C9S O3S K2 . . 131.0(12) ?
C10S C9S O3S . . 105.5(11) ?
C10S C9S H9SA . . 110.6 ?
O3S C9S H9SA . . 110.7 ?
C10S C9S H9SB . . 110.6 ?
O3S C9S H9SB . . 110.6 ?
H9SA C9S H9SB . . 108.8 ?
C9S C10S C11S . . 104.7(12) ?
C9S C10S H10A . . 110.8 ?
C11S C10S H10A . . 110.8 ?
C9S C10S H10B . . 110.8 ?
C11S C10S H10B . . 110.8 ?
H10A C10S H10B . . 108.9 ?
C10S C11S C12S . . 98(2) ?
C10S C11S H11A . . 112.3 ?
C12S C11S H11A . . 112.3 ?
C10S C11S H11B . . 112.3 ?
C12S C11S H11B . . 112.3 ?
H11A C11S H11B . . 109.9 ?
O3S C12S C11S . . 106.3(13) ?
O3S C12S H12A . . 110.5 ?
C11S C12S H12A . . 110.5 ?
O3S C12S H12B . . 110.5 ?
C11S C12S H12B . . 110.5 ?
H12A C12S H12B . . 108.7 ?
O3T K2' C35 . . 87.2(4) ?
O3T K2' Cl2 . . 156.5(5) ?
C35 K2' Cl2 . . 100.5(2) ?
O3T K2' C8 . . 84.6(5) ?
C35 K2' C8 . . 151.8(3) ?
Cl2 K2' C8 . . 97.7(2) ?
O3T K2' C36 . . 86.5(5) ?
C35 K2' C36 . . 26.46(14) ?
Cl2 K2' C36 . . 90.7(2) ?
C8 K2' C36 . . 171.1(3) ?
O3T K2' C9 . . 106.9(5) ?
C35 K2' C9 . . 160.0(3) ?
Cl2 K2' C9 . . 72.19(17) ?
C8 K2' C9 . . 25.57(14) ?
C36 K2' C9 . . 162.0(3) ?
O3T K2' C7 . . 88.5(5) ?
C35 K2' C7 . . 127.5(3) ?
Cl2 K2' C7 . . 103.6(2) ?
C8 K2' C7 . . 25.61(14) ?
C36 K2' C7 . . 153.7(3) ?
C9 K2' C7 . . 41.71(16) ?
O3T K2' C34 . . 112.5(4) ?
C35 K2' C34 . . 26.26(13) ?
Cl2 K2' C34 . . 79.51(18) ?
C8 K2' C34 . . 142.9(3) ?
C36 K2' C34 . . 41.83(15) ?
C9 K2' C34 . . 135.3(3) ?
C7 K2' C34 . . 118.6(3) ?
O3T K2' O5S . 4_575 62.9(5) ?
C35 K2' O5S . 4_575 98.1(3) ?
Cl2 K2' O5S . 4_575 93.9(3) ?
C8 K2' O5S . 4_575 102.0(3) ?
C36 K2' O5S . 4_575 74.2(3) ?
C9 K2' O5S . 4_575 101.0(3) ?
C7 K2' O5S . 4_575 125.6(3) ?
C34 K2' O5S . 4_575 115.1(3) ?
O3T K2' N2 . . 126.1(5) ?
C35 K2' N2 . . 135.2(3) ?
Cl2 K2' N2 . . 61.82(14) ?
C8 K2' N2 . . 41.86(14) ?
C36 K2' N2 . . 146.9(3) ?
C9 K2' N2 . . 25.01(12) ?
C7 K2' N2 . . 41.92(15) ?
C34 K2' N2 . . 110.4(2) ?
O5S K2' N2 4_575 . 122.5(3) ?
O3T K2' C6 . . 113.1(5) ?
C35 K2' C6 . . 121.0(3) ?
Cl2 K2' C6 . . 81.98(18) ?
C8 K2' C6 . . 41.13(15) ?
C36 K2' C6 . . 144.3(3) ?
C9 K2' C6 . . 40.63(15) ?
C7 K2' C6 . . 25.11(14) ?
C34 K2' C6 . . 102.5(3) ?
O5S K2' C6 4_575 . 140.8(3) ?
N2 K2' C6 . . 25.05(12) ?
O3T K2' N4 . . 125.8(5) ?
C35 K2' N4 . . 41.60(14) ?
Cl2 K2' N4 . . 58.96(13) ?
C8 K2' N4 . . 148.0(3) ?
C36 K2' N4 . . 40.42(14) ?
C9 K2' N4 . . 127.2(2) ?
C7 K2' N4 . . 132.2(3) ?
C34 K2' N4 . . 24.37(11) ?
O5S K2' N4 4_575 . 101.1(3) ?
N2 K2' N4 . . 106.5(2) ?
C6 K2' N4 . . 109.5(2) ?
C12T O3T C9T . . 108.5(10) ?
C12T O3T K2' . . 129.0(10) ?
C9T O3T K2' . . 122.2(10) ?
O3T C9T C10T . . 107.0(9) ?
O3T C9T H9TA . . 110.3 ?
C10T C9T H9TA . . 110.3 ?
O3T C9T H9TB . . 110.3 ?
C10T C9T H9TB . . 110.3 ?
H9TA C9T H9TB . . 108.6 ?
C9T C10T C11T . . 102.7(10) ?
C9T C10T H10C . . 111.2 ?
C11T C10T H10C . . 111.2 ?
C9T C10T H10D . . 111.2 ?
C11T C10T H10D . . 111.2 ?
H10C C10T H10D . . 109.1 ?
C10T C11T C12T . . 99.6(14) ?
C10T C11T H11C . . 111.8 ?
C12T C11T H11C . . 111.8 ?
C10T C11T H11D . . 111.8 ?
C12T C11T H11D . . 111.8 ?
H11C C11T H11D . . 109.6 ?
O3T C12T C11T . . 106.1(9) ?
O3T C12T H12C . . 110.5 ?
C11T C12T H12C . . 110.5 ?
O3T C12T H12D . . 110.5 ?
C11T C12T H12D . . 110.5 ?
H12C C12T H12D . . 108.7 ?
Cr2 Cl1 Cr1 . . 84.34(4) ?
Cr2 Cl1 K1 . . 91.02(4) ?
Cr1 Cl1 K1 . . 93.85(4) ?
Cr1 Cl2 Cr2 . . 84.05(4) ?
Cr1 Cl2 K2' . . 91.52(16) ?
Cr2 Cl2 K2' . . 93.38(15) ?
Cr1 Cl2 K2 . . 84.71(14) ?
Cr2 Cl2 K2 . . 88.24(16) ?
C23 O1 C32 . . 115.2(3) ?
C23 O1 K2 . . 123.3(3) ?
C32 O1 K2 . . 117.3(3) ?
C5 N1 C2 . . 107.1(4) ?
C5 N1 Cr1 . . 133.8(3) ?
C2 N1 Cr1 . . 112.1(3) ?
C9 N2 C6 . . 106.5(4) ?
C9 N2 Cr1 . . 138.0(3) ?
C6 N2 Cr1 . . 112.8(3) ?
C9 N2 K2 . . 81.4(3) ?
C6 N2 K2 . . 70.9(3) ?
Cr1 N2 K2 . . 97.5(2) ?
C9 N2 K2' . . 76.0(3) ?
C6 N2 K2' . . 79.0(3) ?
Cr1 N2 K2' . . 97.06(18) ?
C41 N3 C38 . . 106.7(4) ?
C41 N3 Cr2 . . 137.6(3) ?
C38 N3 Cr2 . . 113.2(3) ?
C41 N3 K1 . . 75.7(2) ?
C38 N3 K1 . . 76.6(2) ?
Cr2 N3 K1 . . 99.75(14) ?
C37 N4 C34 . . 107.1(4) ?
C37 N4 Cr2 . . 135.8(3) ?
C34 N4 Cr2 . . 111.3(3) ?
C37 N4 K2' . . 78.7(3) ?
C34 N4 K2' . . 70.1(3) ?
Cr2 N4 K2' . . 94.36(17) ?
C37 N4 K2 . . 85.6(3) ?
C34 N4 K2 . . 63.4(3) ?
Cr2 N4 K2 . . 92.5(2) ?
C2 C1 C6 . . 124.2(4) ?
C2 C1 C18 . . 118.8(4) ?
C6 C1 C18 . . 114.6(4) ?
N1 C2 C3 . . 108.2(4) ?
N1 C2 C1 . . 122.0(4) ?
C3 C2 C1 . . 129.5(4) ?
N1 C2 K1 . . 89.7(3) ?
C3 C2 K1 . . 68.4(3) ?
C1 C2 K1 . . 113.8(3) ?
C4 C3 C2 . . 106.8(4) ?
C4 C3 K1 . . 85.8(3) ?
C2 C3 K1 . . 85.4(3) ?
C4 C3 H3 . . 122.6 ?
C2 C3 H3 . . 122.6 ?
K1 C3 H3 . . 122.6 ?
C3 C4 C5 . . 108.7(4) ?
C3 C4 K1 . . 68.6(3) ?
C5 C4 K1 . . 90.5(3) ?
C3 C4 H4 . . 123.9 ?
C5 C4 H4 . . 123.9 ?
K1 C4 H4 . . 123.9 ?
N1 C5 C4 . . 109.1(4) ?
N1 C5 C10 . . 122.7(4) ?
C4 C5 C10 . . 128.0(4) ?
N1 C5 K1 . . 78.2(3) ?
C4 C5 K1 . . 66.0(3) ?
C10 C5 K1 . . 126.0(3) ?
C7 C6 N2 . . 109.6(4) ?
C7 C6 C1 . . 127.1(4) ?
N2 C6 C1 . . 122.8(4) ?
C7 C6 K2 . . 74.9(3) ?
N2 C6 K2 . . 82.4(3) ?
C1 C6 K2 . . 117.0(3) ?
C7 C6 K2' . . 74.9(3) ?
N2 C6 K2' . . 76.0(3) ?
C1 C6 K2' . . 122.7(3) ?
C6 C7 C8 . . 106.6(4) ?
C6 C7 K2 . . 77.4(3) ?
C8 C7 K2 . . 83.0(3) ?
C6 C7 K2' . . 79.9(3) ?
C8 C7 K2' . . 75.5(3) ?
C6 C7 H7A . . 124.6 ?
C8 C7 H7A . . 124.6 ?
K2 C7 H7A . . 124.6 ?
C6 C7 H7B . . 125.4 ?
C8 C7 H7B . . 125.4 ?
K2' C7 H7B . . 125.4 ?
C9 C8 C7 . . 107.8(4) ?
C9 C8 K2 . . 81.7(3) ?
C7 C8 K2 . . 70.0(3) ?
C9 C8 K2' . . 78.5(3) ?
C7 C8 K2' . . 78.9(3) ?
C9 C8 H8A . . 125.3 ?
C7 C8 H8A . . 125.3 ?
K2 C8 H8A . . 125.3 ?
C9 C8 H8B . . 124.6 ?
C7 C8 H8B . . 124.6 ?
K2' C8 H8B . . 124.6 ?
N2 C9 C8 . . 109.4(4) ?
N2 C9 C14 . . 124.0(4) ?
C8 C9 C14 . . 126.5(4) ?
N2 C9 K2' . . 79.0(3) ?
C8 C9 K2' . . 76.0(3) ?
C14 C9 K2' . . 114.7(3) ?
N2 C9 K2 . . 73.2(3) ?
C8 C9 K2 . . 72.5(3) ?
C14 C9 K2 . . 123.3(3) ?
C5 C10 C13 . . 112.2(4) ?
C5 C10 C12 . . 110.5(4) ?
C13 C10 C12 . . 109.7(4) ?
C5 C10 C11 . . 107.9(4) ?
C13 C10 C11 . . 108.0(4) ?
C12 C10 C11 . . 108.4(4) ?
C10 C11 H11E . . 109.5 ?
C10 C11 H11F . . 109.5 ?
H11E C11 H11F . . 109.5 ?
C10 C11 H11G . . 109.5 ?
H11E C11 H11G . . 109.5 ?
H11F C11 H11G . . 109.5 ?
C10 C12 H12E . . 109.5 ?
C10 C12 H12F . . 109.5 ?
H12E C12 H12F . . 109.5 ?
C10 C12 H12G . . 109.5 ?
H12E C12 H12G . . 109.5 ?
H12F C12 H12G . . 109.5 ?
C10 C13 H13A . . 109.5 ?
C10 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
C10 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
C16 C14 C9 . . 112.3(4) ?
C16 C14 C17 . . 109.8(4) ?
C9 C14 C17 . . 110.3(4) ?
C16 C14 C15 . . 108.1(4) ?
C9 C14 C15 . . 107.5(4) ?
C17 C14 C15 . . 108.7(4) ?
C14 C15 H15A . . 109.5 ?
C14 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
C14 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
C14 C16 H16A . . 109.5 ?
C14 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
C14 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
C14 C17 H17A . . 109.5 ?
C14 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
C14 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
C23 C18 C19 . . 117.5(5) ?
C23 C18 C1 . . 122.9(4) ?
C19 C18 C1 . . 119.5(4) ?
C20 C19 C18 . . 121.4(5) ?
C20 C19 H19 . . 119.3 ?
C18 C19 H19 . . 119.3 ?
C19 C20 C21 . . 120.5(5) ?
C19 C20 H20 . . 119.7 ?
C21 C20 H20 . . 119.7 ?
C20 C21 C22 . . 119.5(5) ?
C20 C21 H21 . . 120.2 ?
C22 C21 H21 . . 120.2 ?
C21 C22 C23 . . 118.4(5) ?
C21 C22 C24 . . 123.1(5) ?
C23 C22 C24 . . 118.4(5) ?
C18 C23 O1 . . 118.2(4) ?
C18 C23 C22 . . 122.4(5) ?
O1 C23 C22 . . 119.4(4) ?
C27 C24 C26 . . 111.8(5) ?
C27 C24 C22 . . 106.9(4) ?
C26 C24 C22 . . 112.6(5) ?
C27 C24 C25 . . 109.0(5) ?
C26 C24 C25 . . 108.8(5) ?
C22 C24 C25 . . 107.5(4) ?
C24 C25 H25A . . 109.5 ?
C24 C25 H25B . . 109.5 ?
H25A C25 H25B . . 109.5 ?
C24 C25 H25C . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
C24 C26 H26A . . 109.5 ?
C24 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
C24 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
C28 C27 C32 . . 117.4(5) ?
C28 C27 C24 . . 124.9(5) ?
C32 C27 C24 . . 117.7(4) ?
C29 C28 C27 . . 121.8(5) ?
C29 C28 H28 . . 119.1 ?
C27 C28 H28 . . 119.1 ?
C28 C29 C30 . . 119.6(5) ?
C28 C29 H29 . . 120.2 ?
C30 C29 H29 . . 120.2 ?
C31 C30 C29 . . 121.7(5) ?
C31 C30 H30 . . 119.1 ?
C29 C30 H30 . . 119.1 ?
C30 C31 C32 . . 117.1(4) ?
C30 C31 C33 . . 119.4(4) ?
C32 C31 C33 . . 123.4(4) ?
C31 C32 O1 . . 117.7(4) ?
C31 C32 C27 . . 122.3(4) ?
O1 C32 C27 . . 120.0(4) ?
C34 C33 C38 . . 124.3(4) ?
C34 C33 C31 . . 115.7(4) ?
C38 C33 C31 . . 117.0(4) ?
N4 C34 C35 . . 109.2(4) ?
N4 C34 C33 . . 123.6(4) ?
C35 C34 C33 . . 126.9(4) ?
N4 C34 K2 . . 92.4(3) ?
C35 C34 K2 . . 72.4(3) ?
C33 C34 K2 . . 108.8(3) ?
N4 C34 K2' . . 85.5(3) ?
C35 C34 K2' . . 70.1(3) ?
C33 C34 K2' . . 116.9(3) ?
C36 C35 C34 . . 105.9(4) ?
C36 C35 K2 . . 91.4(3) ?
C34 C35 K2 . . 80.3(3) ?
C36 C35 K2' . . 82.2(3) ?
C34 C35 K2' . . 83.7(3) ?
C36 C35 H35 . . 122.8 ?
C34 C35 H35 . . 122.8 ?
K2 C35 H35 . . 122.8 ?
C36 C35 H35A . . 123.9 ?
C34 C35 H35A . . 123.9 ?
K2' C35 H35A . . 123.9 ?
C37 C36 C35 . . 108.4(4) ?
C37 C36 K2' . . 87.7(3) ?
C35 C36 K2' . . 71.3(3) ?
C37 C36 K2 . . 89.8(3) ?
C35 C36 K2 . . 63.1(3) ?
C37 C36 H36 . . 124.8 ?
C35 C36 H36 . . 124.8 ?
K2 C36 H36 . . 124.8 ?
C37 C36 H36A . . 124.1 ?
C35 C36 H36A . . 124.1 ?
K2' C36 H36A . . 124.1 ?
C36 C37 N4 . . 109.3(4) ?
C36 C37 C42 . . 127.8(4) ?
N4 C37 C42 . . 122.7(4) ?
C36 C37 K2' . . 68.2(3) ?
N4 C37 K2' . . 77.6(3) ?
C42 C37 K2' . . 124.4(3) ?
C39 C38 N3 . . 108.6(4) ?
C39 C38 C33 . . 128.7(4) ?
N3 C38 C33 . . 122.4(4) ?
C39 C38 K1 . . 72.1(3) ?
N3 C38 K1 . . 78.0(2) ?
C33 C38 K1 . . 121.5(3) ?
C40 C39 C38 . . 107.2(4) ?
C40 C39 K1 . . 76.9(3) ?
C38 C39 K1 . . 82.1(3) ?
C40 C39 H39 . . 124.6 ?
C38 C39 H39 . . 124.6 ?
K1 C39 H39 . . 124.6 ?
C41 C40 C39 . . 107.4(4) ?
C41 C40 K1 . . 80.9(3) ?
C39 C40 K1 . . 76.7(3) ?
C41 C40 H40 . . 124.8 ?
C39 C40 H40 . . 124.8 ?
K1 C40 H40 . . 124.8 ?
N3 C41 C40 . . 110.0(4) ?
N3 C41 C46 . . 123.6(4) ?
C40 C41 C46 . . 126.4(4) ?
N3 C41 K1 . . 79.5(2) ?
C40 C41 K1 . . 73.3(3) ?
C46 C41 K1 . . 117.3(3) ?
C37 C42 C45 . . 111.3(4) ?
C37 C42 C43 . . 108.1(4) ?
C45 C42 C43 . . 108.5(5) ?
C37 C42 C44 . . 111.3(4) ?
C45 C42 C44 . . 109.3(5) ?
C43 C42 C44 . . 108.2(4) ?
C42 C43 H43A . . 109.5 ?
C42 C43 H43B . . 109.5 ?
H43A C43 H43B . . 109.5 ?
C42 C43 H43C . . 109.5 ?
H43A C43 H43C . . 109.5 ?
H43B C43 H43C . . 109.5 ?
C42 C44 H44A . . 109.5 ?
C42 C44 H44B . . 109.5 ?
H44A C44 H44B . . 109.5 ?
C42 C44 H44C . . 109.5 ?
H44A C44 H44C . . 109.5 ?
H44B C44 H44C . . 109.5 ?
C42 C45 H45A . . 109.5 ?
C42 C45 H45B . . 109.5 ?
H45A C45 H45B . . 109.5 ?
C42 C45 H45C . . 109.5 ?
H45A C45 H45C . . 109.5 ?
H45B C45 H45C . . 109.5 ?
C41 C46 C48 . . 112.3(4) ?
C41 C46 C47 . . 107.7(4) ?
C48 C46 C47 . . 108.3(4) ?
C41 C46 C49 . . 111.0(4) ?
C48 C46 C49 . . 110.2(4) ?
C47 C46 C49 . . 107.1(4) ?
C46 C47 H47A . . 109.5 ?
C46 C47 H47B . . 109.5 ?
H47A C47 H47B . . 109.5 ?
C46 C47 H47C . . 109.5 ?
H47A C47 H47C . . 109.5 ?
H47B C47 H47C . . 109.5 ?
C46 C48 H48A . . 109.5 ?
C46 C48 H48B . . 109.5 ?
H48A C48 H48B . . 109.5 ?
C46 C48 H48C . . 109.5 ?
H48A C48 H48C . . 109.5 ?
H48B C48 H48C . . 109.5 ?
C46 C49 H49A . . 109.5 ?
C46 C49 H49B . . 109.5 ?
H49A C49 H49B . . 109.5 ?
C46 C49 H49C . . 109.5 ?
H49A C49 H49C . . 109.5 ?
H49B C49 H49C . . 109.5 ?
C14S C13S H13D . . 109.5 ?
C14S C13S H13E . . 109.5 ?
H13D C13S H13E . . 109.5 ?
C14S C13S H13F . . 109.5 ?
H13D C13S H13F . . 109.5 ?
H13E C13S H13F . . 109.5 ?
O4S C14S C13S . . 108.6(8) ?
O4S C14S H14A . . 110.0 ?
C13S C14S H14A . . 110.0 ?
O4S C14S H14B . . 110.0 ?
C13S C14S H14B . . 110.0 ?
H14A C14S H14B . . 108.4 ?
C15S O4S C14S . . 102.9(11) ?
O4S C15S C16S . . 106.0(14) ?
O4S C15S H15D . . 110.5 ?
C16S C15S H15D . . 110.5 ?
O4S C15S H15E . . 110.5 ?
C16S C15S H15E . . 110.5 ?
H15D C15S H15E . . 108.7 ?
C15S C16S H16D . . 109.5 ?
C15S C16S H16E . . 109.5 ?
H16D C16S H16E . . 109.5 ?
C15S C16S H16F . . 109.5 ?
H16D C16S H16F . . 109.5 ?
H16E C16S H16F . . 109.5 ?
C17S O5S C20S . . 104.4(13) ?
O5S C17S C18S . . 99.1(13) ?
O5S C17S H17D . . 112.0 ?
C18S C17S H17D . . 112.0 ?
O5S C17S H17E . . 112.0 ?
C18S C17S H17E . . 112.0 ?
H17D C17S H17E . . 109.6 ?
C17S C18S C19S . . 99.0(13) ?
C17S C18S H18A . . 112.0 ?
C19S C18S H18A . . 112.0 ?
C17S C18S H18B . . 112.0 ?
C19S C18S H18B . . 112.0 ?
H18A C18S H18B . . 109.7 ?
C20S C19S C18S . . 101.0(12) ?
C20S C19S H19A . . 111.6 ?
C18S C19S H19A . . 111.6 ?
C20S C19S H19B . . 111.6 ?
C18S C19S H19B . . 111.6 ?
H19A C19S H19B . . 109.4 ?
O5S C20S C19S . . 105.7(13) ?
O5S C20S H20A . . 110.6 ?
C19S C20S H20A . . 110.6 ?
O5S C20S H20B . . 110.6 ?
C19S C20S H20B . . 110.6 ?
H20A C20S H20B . . 108.7 ?
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
Cr1 N1 . 2.000(4) ?
Cr1 N2 . 2.002(4) ?
Cr1 Cl2 . 2.4170(14) ?
Cr1 Cl1 . 2.4200(14) ?
Cr1 K2 . 3.888(10) ?
Cr1 K2' . 3.983(7) ?
Cr2 N4 . 2.001(4) ?
Cr2 N3 . 2.005(4) ?
Cr2 Cl1 . 2.4105(14) ?
Cr2 Cl2 . 2.4274(14) ?
K1 O1S . 2.668(8) ?
K1 O1T . 2.672(13) ?
K1 O2T . 2.860(15) ?
K1 O2S . 2.877(5) ?
K1 C3 . 2.987(5) ?
K1 C39 . 3.074(5) ?
K1 C40 . 3.077(5) ?
K1 C41 . 3.171(5) ?
K1 C4 . 3.199(5) ?
K1 C38 . 3.199(5) ?
K1 C2 . 3.203(5) ?
K1 N3 . 3.218(4) ?
O1S C1S . 1.416(15) ?
O1S C4S . 1.447(13) ?
C1S C2S . 1.476(14) ?
C1S H1SA . 0.9900 ?
C1S H1SB . 0.9900 ?
C2S C3S . 1.487(19) ?
C2S H2SA . 0.9900 ?
C2S H2SB . 0.9900 ?
C3S C4S . 1.511(12) ?
C3S H3SA . 0.9900 ?
C3S H3SB . 0.9900 ?
C4S H4SA . 0.9900 ?
C4S H4SB . 0.9900 ?
O1T C1T . 1.411(18) ?
O1T C4T . 1.451(15) ?
C1T C2T . 1.509(17) ?
C1T H1TA . 0.9900 ?
C1T H1TB . 0.9900 ?
C2T C3T . 1.49(2) ?
C2T H2TA . 0.9900 ?
C2T H2TB . 0.9900 ?
C3T C4T . 1.513(16) ?
C3T H3TA . 0.9900 ?
C3T H3TB . 0.9900 ?
C4T H4TA . 0.9900 ?
C4T H4TB . 0.9900 ?
O2S C8S . 1.442(10) ?
O2S C5S . 1.444(10) ?
C5S C6S . 1.500(14) ?
C5S H5SA . 0.9900 ?
C5S H5SB . 0.9900 ?
C6S C7S . 1.547(13) ?
C6S H6SA . 0.9900 ?
C6S H6SB . 0.9900 ?
C7S C8S . 1.525(10) ?
C7S H7SA . 0.9900 ?
C7S H7SB . 0.9900 ?
C8S H8SA . 0.9900 ?
C8S H8SB . 0.9900 ?
O2T C5T . 1.43(2) ?
O2T C8T . 1.434(19) ?
C5T C6T . 1.51(2) ?
C5T H5TA . 0.9900 ?
C5T H5TB . 0.9900 ?
C6T C7T . 1.54(2) ?
C6T H6TA . 0.9900 ?
C6T H6TB . 0.9900 ?
C7T C8T . 1.52(2) ?
C7T H7TA . 0.9900 ?
C7T H7TB . 0.9900 ?
C8T H8TA . 0.9900 ?
C8T H8TB . 0.9900 ?
K2 O3S . 2.653(19) ?
K2 C7 . 2.904(10) ?
K2 C6 . 2.936(10) ?
K2 C35 . 2.938(11) ?
K2 C34 . 3.038(11) ?
K2 C8 . 3.067(11) ?
K2 N2 . 3.081(10) ?
K2 C9 . 3.183(11) ?
K2 O1 . 3.183(7) ?
K2 Cl2 . 3.276(10) ?
K2 C36 . 3.293(11) ?
K2 N4 . 3.396(11) ?
O3S C12S . 1.416(16) ?
O3S C9S . 1.458(14) ?
C9S C10S . 1.446(15) ?
C9S H9SA . 0.9900 ?
C9S H9SB . 0.9900 ?
C10S C11S . 1.535(17) ?
C10S H10A . 0.9900 ?
C10S H10B . 0.9900 ?
C11S C12S . 1.54(2) ?
C11S H11A . 0.9900 ?
C11S H11B . 0.9900 ?
C12S H12A . 0.9900 ?
C12S H12B . 0.9900 ?
K2' O3T . 2.594(14) ?
K2' C35 . 3.009(8) ?
K2' Cl2 . 3.103(7) ?
K2' C8 . 3.139(8) ?
K2' C36 . 3.147(8) ?
K2' C9 . 3.170(8) ?
K2' C7 . 3.181(9) ?
K2' C34 . 3.181(8) ?
K2' O5S 4_575 3.193(16) ?
K2' N2 . 3.206(8) ?
K2' C6 . 3.243(9) ?
K2' N4 . 3.373(8) ?
O3T C12T . 1.417(14) ?
O3T C9T . 1.455(13) ?
C9T C10T . 1.471(13) ?
C9T H9TA . 0.9900 ?
C9T H9TB . 0.9900 ?
C10T C11T . 1.534(15) ?
C10T H10C . 0.9900 ?
C10T H10D . 0.9900 ?
C11T C12T . 1.535(16) ?
C11T H11C . 0.9900 ?
C11T H11D . 0.9900 ?
C12T H12C . 0.9900 ?
C12T H12D . 0.9900 ?
O1 C23 . 1.395(6) ?
O1 C32 . 1.405(6) ?
N1 C5 . 1.378(6) ?
N1 C2 . 1.408(6) ?
N2 C9 . 1.381(6) ?
N2 C6 . 1.399(6) ?
N3 C41 . 1.375(6) ?
N3 C38 . 1.413(6) ?
N4 C37 . 1.389(6) ?
N4 C34 . 1.396(6) ?
C1 C2 . 1.428(7) ?
C1 C6 . 1.447(7) ?
C1 C18 . 1.498(7) ?
C2 C3 . 1.419(7) ?
C3 C4 . 1.384(7) ?
C3 H3 . 1.0000 ?
C4 C5 . 1.395(7) ?
C4 H4 . 1.0000 ?
C5 C10 . 1.518(7) ?
C6 C7 . 1.398(7) ?
C7 C8 . 1.401(7) ?
C7 H7A . 1.0000 ?
C7 H7B . 1.0000 ?
C8 C9 . 1.397(7) ?
C8 H8A . 1.0000 ?
C8 H8B . 1.0000 ?
C9 C14 . 1.529(7) ?
C10 C13 . 1.529(7) ?
C10 C12 . 1.541(7) ?
C10 C11 . 1.546(7) ?
C11 H11E . 0.9800 ?
C11 H11F . 0.9800 ?
C11 H11G . 0.9800 ?
C12 H12E . 0.9800 ?
C12 H12F . 0.9800 ?
C12 H12G . 0.9800 ?
C13 H13A . 0.9800 ?
C13 H13B . 0.9800 ?
C13 H13C . 0.9800 ?
C14 C16 . 1.521(7) ?
C14 C17 . 1.538(7) ?
C14 C15 . 1.547(7) ?
C15 H15A . 0.9800 ?
C15 H15B . 0.9800 ?
C15 H15C . 0.9800 ?
C16 H16A . 0.9800 ?
C16 H16B . 0.9800 ?
C16 H16C . 0.9800 ?
C17 H17A . 0.9800 ?
C17 H17B . 0.9800 ?
C17 H17C . 0.9800 ?
C18 C23 . 1.388(7) ?
C18 C19 . 1.388(7) ?
C19 C20 . 1.381(7) ?
C19 H19 . 0.9500 ?
C20 C21 . 1.391(8) ?
C20 H20 . 0.9500 ?
C21 C22 . 1.398(8) ?
C21 H21 . 0.9500 ?
C22 C23 . 1.401(7) ?
C22 C24 . 1.530(8) ?
C24 C27 . 1.513(7) ?
C24 C26 . 1.525(7) ?
C24 C25 . 1.557(8) ?
C25 H25A . 0.9800 ?
C25 H25B . 0.9800 ?
C25 H25C . 0.9800 ?
C26 H26A . 0.9800 ?
C26 H26B . 0.9800 ?
C26 H26C . 0.9800 ?
C27 C28 . 1.382(7) ?
C27 C32 . 1.413(7) ?
C28 C29 . 1.367(8) ?
C28 H28 . 0.9500 ?
C29 C30 . 1.389(7) ?
C29 H29 . 0.9500 ?
C30 C31 . 1.389(7) ?
C30 H30 . 0.9500 ?
C31 C32 . 1.394(7) ?
C31 C33 . 1.491(6) ?
C33 C34 . 1.422(7) ?
C33 C38 . 1.430(6) ?
C34 C35 . 1.416(7) ?
C35 C36 . 1.415(7) ?
C35 H35 . 1.0000 ?
C35 H35A . 1.0000 ?
C36 C37 . 1.384(7) ?
C36 H36 . 1.0000 ?
C36 H36A . 1.0000 ?
C37 C42 . 1.516(7) ?
C38 C39 . 1.404(7) ?
C39 C40 . 1.403(7) ?
C39 H39 . 1.0000 ?
C40 C41 . 1.397(7) ?
C40 H40 . 1.0000 ?
C41 C46 . 1.519(6) ?
C42 C45 . 1.524(8) ?
C42 C43 . 1.529(7) ?
C42 C44 . 1.533(8) ?
C43 H43A . 0.9800 ?
C43 H43B . 0.9800 ?
C43 H43C . 0.9800 ?
C44 H44A . 0.9800 ?
C44 H44B . 0.9800 ?
C44 H44C . 0.9800 ?
C45 H45A . 0.9800 ?
C45 H45B . 0.9800 ?
C45 H45C . 0.9800 ?
C46 C48 . 1.523(7) ?
C46 C47 . 1.542(7) ?
C46 C49 . 1.561(7) ?
C47 H47A . 0.9800 ?
C47 H47B . 0.9800 ?
C47 H47C . 0.9800 ?
C48 H48A . 0.9800 ?
C48 H48B . 0.9800 ?
C48 H48C . 0.9800 ?
C49 H49A . 0.9800 ?
C49 H49B . 0.9800 ?
C49 H49C . 0.9800 ?
C13S C14S . 1.534(15) ?
C13S H13D . 0.9800 ?
C13S H13E . 0.9800 ?
C13S H13F . 0.9800 ?
C14S O4S . 1.391(11) ?
C14S H14A . 0.9900 ?
C14S H14B . 0.9900 ?
O4S C15S . 1.371(14) ?
C15S C16S . 1.57(2) ?
C15S H15D . 0.9900 ?
C15S H15E . 0.9900 ?
C16S H16D . 0.9800 ?
C16S H16E . 0.9800 ?
C16S H16F . 0.9800 ?
O5S C17S . 1.494(17) ?
O5S C20S . 1.508(17) ?
C17S C18S . 1.51(2) ?
C17S H17D . 0.9900 ?
C17S H17E . 0.9900 ?
C18S C19S . 1.54(3) ?
C18S H18A . 0.9900 ?
C18S H18B . 0.9900 ?
C19S C20S . 1.52(2) ?
C19S H19A . 0.9900 ?
C19S H19B . 0.9900 ?
C20S H20A . 0.9900 ?
C20S H20B . 0.9900 ?
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
C4S O1S C1S C2S . . . . -14(3) ?
K1 O1S C1S C2S . . . . -151.5(14) ?
O1S C1S C2S C3S . . . . 16(3) ?
C1S C2S C3S C4S . . . . -11(3) ?
C1S O1S C4S C3S . . . . 7(4) ?
K1 O1S C4S C3S . . . . 146(2) ?
C1S O1S C4S K1 . . . . -139(3) ?
C2S C3S C4S O1S . . . . 3(4) ?
C2S C3S C4S K1 . . . . 38(4) ?
C4T O1T C1T C2T . . . . 13(4) ?
K1 O1T C1T C2T . . . . -143.8(19) ?
O1T C1T C2T C3T . . . . 3(4) ?
C1T C2T C3T C4T . . . . -18(5) ?
C1T O1T C4T C3T . . . . -25(5) ?
K1 O1T C4T C3T . . . . 134(3) ?
C2T C3T C4T O1T . . . . 25(5) ?
C8S O2S C5S C6S . . . . -36.9(12) ?
K1 O2S C5S C6S . . . . 150.7(15) ?
O2S C5S C6S C7S . . . . 18.2(14) ?
C5S C6S C7S C8S . . . . 6.5(12) ?
C5S O2S C8S C7S . . . . 40.9(10) ?
K1 O2S C8S C7S . . . . -142.7(5) ?
C5S O2S C8S K1 . . . . -176.4(10) ?
C6S C7S C8S O2S . . . . -29.1(10) ?
C6S C7S C8S K1 . . . . -78.7(11) ?
C8T O2T C5T C6T . . . . -37(4) ?
K1 O2T C5T C6T . . . . 145(2) ?
O2T C5T C6T C7T . . . . 30(4) ?
C5T C6T C7T C8T . . . . -12(6) ?
C5T O2T C8T C7T . . . . 29(5) ?
K1 O2T C8T C7T . . . . -154(5) ?
C6T C7T C8T O2T . . . . -10(6) ?
C12S O3S C9S C10S . . . . 10(4) ?
K2 O3S C9S C10S . . . . -168.1(18) ?
O3S C9S C10S C11S . . . . -33(2) ?
C9S C10S C11S C12S . . . . 41(3) ?
C9S O3S C12S C11S . . . . 17(6) ?
K2 O3S C12S C11S . . . . -165(3) ?
C10S C11S C12S O3S . . . . -34(5) ?
C12T O3T C9T C10T . . . . -8(3) ?
K2' O3T C9T C10T . . . . 165.2(12) ?
O3T C9T C10T C11T . . . . 30.3(18) ?
C9T C10T C11T C12T . . . . -38.9(19) ?
C9T O3T C12T C11T . . . . -18(3) ?
K2' O3T C12T C11T . . . . 169.5(16) ?
C10T C11T C12T O3T . . . . 35(3) ?
C5 N1 C2 C3 . . . . 2.5(5) ?
Cr1 N1 C2 C3 . . . . -152.7(3) ?
C5 N1 C2 C1 . . . . -172.3(4) ?
Cr1 N1 C2 C1 . . . . 32.6(5) ?
C5 N1 C2 K1 . . . . 69.5(3) ?
Cr1 N1 C2 K1 . . . . -85.6(2) ?
C6 C1 C2 N1 . . . . 13.7(7) ?
C18 C1 C2 N1 . . . . 175.1(4) ?
C6 C1 C2 C3 . . . . -159.8(5) ?
C18 C1 C2 C3 . . . . 1.5(7) ?
C6 C1 C2 K1 . . . . 119.3(4) ?
C18 C1 C2 K1 . . . . -79.4(4) ?
N1 C2 C3 C4 . . . . -2.1(5) ?
C1 C2 C3 C4 . . . . 172.1(5) ?
K1 C2 C3 C4 . . . . -84.2(3) ?
N1 C2 C3 K1 . . . . 82.1(3) ?
C1 C2 C3 K1 . . . . -103.6(5) ?
C2 C3 C4 C5 . . . . 0.9(5) ?
K1 C3 C4 C5 . . . . -83.0(4) ?
C2 C3 C4 K1 . . . . 83.9(3) ?
C2 N1 C5 C4 . . . . -1.9(5) ?
Cr1 N1 C5 C4 . . . . 145.4(4) ?
C2 N1 C5 C10 . . . . 173.5(4) ?
Cr1 N1 C5 C10 . . . . -39.2(7) ?
C2 N1 C5 K1 . . . . -61.1(3) ?
Cr1 N1 C5 K1 . . . . 86.2(4) ?
C3 C4 C5 N1 . . . . 0.6(5) ?
K1 C4 C5 N1 . . . . -67.0(3) ?
C3 C4 C5 C10 . . . . -174.5(5) ?
K1 C4 C5 C10 . . . . 117.9(5) ?
C3 C4 C5 K1 . . . . 67.6(3) ?
C9 N2 C6 C7 . . . . -3.5(5) ?
Cr1 N2 C6 C7 . . . . 161.2(3) ?
K2 N2 C6 C7 . . . . 70.9(4) ?
K2' N2 C6 C7 . . . . 68.1(4) ?
C9 N2 C6 C1 . . . . 168.2(4) ?
Cr1 N2 C6 C1 . . . . -27.1(5) ?
K2 N2 C6 C1 . . . . -117.3(5) ?
K2' N2 C6 C1 . . . . -120.1(4) ?
C9 N2 C6 K2 . . . . -74.5(4) ?
Cr1 N2 C6 K2 . . . . 90.3(3) ?
C9 N2 C6 K2' . . . . -71.7(3) ?
Cr1 N2 C6 K2' . . . . 93.1(2) ?
C2 C1 C6 C7 . . . . 153.2(5) ?
C18 C1 C6 C7 . . . . -8.9(7) ?
C2 C1 C6 N2 . . . . -17.0(7) ?
C18 C1 C6 N2 . . . . -179.1(4) ?
C2 C1 C6 K2 . . . . -115.8(5) ?
C18 C1 C6 K2 . . . . 82.2(5) ?
C2 C1 C6 K2' . . . . -111.1(5) ?
C18 C1 C6 K2' . . . . 86.8(5) ?
N2 C6 C7 C8 . . . . 2.6(6) ?
C1 C6 C7 C8 . . . . -168.6(5) ?
K2 C6 C7 C8 . . . . 78.7(4) ?
K2' C6 C7 C8 . . . . 71.5(4) ?
N2 C6 C7 K2 . . . . -76.0(4) ?
C1 C6 C7 K2 . . . . 112.7(5) ?
N2 C6 C7 K2' . . . . -68.8(4) ?
C1 C6 C7 K2' . . . . 119.9(5) ?
C6 C7 C8 C9 . . . . -0.7(6) ?
K2 C7 C8 C9 . . . . 73.9(4) ?
K2' C7 C8 C9 . . . . 73.9(4) ?
C6 C7 C8 K2 . . . . -74.6(4) ?
C6 C7 C8 K2' . . . . -74.6(4) ?
C6 N2 C9 C8 . . . . 3.1(5) ?
Cr1 N2 C9 C8 . . . . -155.7(4) ?
K2 N2 C9 C8 . . . . -63.9(4) ?
K2' N2 C9 C8 . . . . -70.7(4) ?
C6 N2 C9 C14 . . . . -173.8(4) ?
Cr1 N2 C9 C14 . . . . 27.5(7) ?
K2 N2 C9 C14 . . . . 119.2(5) ?
K2' N2 C9 C14 . . . . 112.5(5) ?
C6 N2 C9 K2' . . . . 73.8(3) ?
Cr1 N2 C9 K2' . . . . -85.0(4) ?
C6 N2 C9 K2 . . . . 67.0(3) ?
Cr1 N2 C9 K2 . . . . -91.7(4) ?
C7 C8 C9 N2 . . . . -1.5(6) ?
K2 C8 C9 N2 . . . . 64.4(3) ?
K2' C8 C9 N2 . . . . 72.7(4) ?
C7 C8 C9 C14 . . . . 175.3(5) ?
K2 C8 C9 C14 . . . . -118.9(5) ?
K2' C8 C9 C14 . . . . -110.5(5) ?
C7 C8 C9 K2' . . . . -74.2(4) ?
C7 C8 C9 K2 . . . . -65.8(4) ?
N1 C5 C10 C13 . . . . -2.8(7) ?
C4 C5 C10 C13 . . . . 171.7(5) ?
K1 C5 C10 C13 . . . . -102.4(4) ?
N1 C5 C10 C12 . . . . 120.0(5) ?
C4 C5 C10 C12 . . . . -65.5(6) ?
K1 C5 C10 C12 . . . . 20.4(5) ?
N1 C5 C10 C11 . . . . -121.6(5) ?
C4 C5 C10 C11 . . . . 52.9(7) ?
K1 C5 C10 C11 . . . . 138.8(4) ?
N2 C9 C14 C16 . . . . 12.3(7) ?
C8 C9 C14 C16 . . . . -164.0(5) ?
K2' C9 C14 C16 . . . . 105.5(4) ?
K2 C9 C14 C16 . . . . 103.8(5) ?
N2 C9 C14 C17 . . . . -110.5(5) ?
C8 C9 C14 C17 . . . . 73.2(6) ?
K2' C9 C14 C17 . . . . -17.3(5) ?
K2 C9 C14 C17 . . . . -19.0(6) ?
N2 C9 C14 C15 . . . . 131.1(5) ?
C8 C9 C14 C15 . . . . -45.2(7) ?
K2' C9 C14 C15 . . . . -135.7(4) ?
K2 C9 C14 C15 . . . . -137.4(4) ?
C2 C1 C18 C23 . . . . 126.9(5) ?
C6 C1 C18 C23 . . . . -70.0(6) ?
C2 C1 C18 C19 . . . . -56.9(6) ?
C6 C1 C18 C19 . . . . 106.2(5) ?
C23 C18 C19 C20 . . . . 0.5(8) ?
C1 C18 C19 C20 . . . . -175.8(5) ?
C18 C19 C20 C21 . . . . 2.6(9) ?
C19 C20 C21 C22 . . . . -1.8(9) ?
C20 C21 C22 C23 . . . . -1.9(8) ?
C20 C21 C22 C24 . . . . 175.6(5) ?
C19 C18 C23 O1 . . . . 174.9(4) ?
C1 C18 C23 O1 . . . . -8.9(7) ?
C19 C18 C23 C22 . . . . -4.4(7) ?
C1 C18 C23 C22 . . . . 171.8(5) ?
C32 O1 C23 C18 . . . . -148.0(4) ?
K2 O1 C23 C18 . . . . 55.6(6) ?
C32 O1 C23 C22 . . . . 31.3(6) ?
K2 O1 C23 C22 . . . . -125.2(4) ?
C21 C22 C23 C18 . . . . 5.1(8) ?
C24 C22 C23 C18 . . . . -172.4(5) ?
C21 C22 C23 O1 . . . . -174.1(5) ?
C24 C22 C23 O1 . . . . 8.3(7) ?
C21 C22 C24 C27 . . . . 141.5(5) ?
C23 C22 C24 C27 . . . . -41.1(6) ?
C21 C22 C24 C26 . . . . 18.3(8) ?
C23 C22 C24 C26 . . . . -164.3(5) ?
C21 C22 C24 C25 . . . . -101.6(6) ?
C23 C22 C24 C25 . . . . 75.8(6) ?
C26 C24 C27 C28 . . . . -19.4(8) ?
C22 C24 C27 C28 . . . . -143.1(5) ?
C25 C24 C27 C28 . . . . 101.0(6) ?
C26 C24 C27 C32 . . . . 161.1(5) ?
C22 C24 C27 C32 . . . . 37.4(6) ?
C25 C24 C27 C32 . . . . -78.4(6) ?
C32 C27 C28 C29 . . . . 2.6(8) ?
C24 C27 C28 C29 . . . . -176.8(5) ?
C27 C28 C29 C30 . . . . -1.8(9) ?
C28 C29 C30 C31 . . . . -0.4(8) ?
C29 C30 C31 C32 . . . . 1.5(7) ?
C29 C30 C31 C33 . . . . 177.0(5) ?
C30 C31 C32 O1 . . . . 179.5(4) ?
C33 C31 C32 O1 . . . . 4.2(7) ?
C30 C31 C32 C27 . . . . -0.6(7) ?
C33 C31 C32 C27 . . . . -175.9(5) ?
C23 O1 C32 C31 . . . . 145.0(4) ?
K2 O1 C32 C31 . . . . -57.0(5) ?
C23 O1 C32 C27 . . . . -34.9(6) ?
K2 O1 C32 C27 . . . . 123.0(4) ?
C28 C27 C32 C31 . . . . -1.4(7) ?
C24 C27 C32 C31 . . . . 178.1(5) ?
C28 C27 C32 O1 . . . . 178.5(4) ?
C24 C27 C32 O1 . . . . -2.0(7) ?
C30 C31 C33 C34 . . . . -89.9(5) ?
C32 C31 C33 C34 . . . . 85.3(6) ?
C30 C31 C33 C38 . . . . 71.6(6) ?
C32 C31 C33 C38 . . . . -113.3(5) ?
C37 N4 C34 C35 . . . . 3.6(5) ?
Cr2 N4 C34 C35 . . . . -154.0(3) ?
K2' N4 C34 C35 . . . . -67.1(3) ?
K2 N4 C34 C35 . . . . -72.2(4) ?
C37 N4 C34 C33 . . . . -169.7(4) ?
Cr2 N4 C34 C33 . . . . 32.7(5) ?
K2' N4 C34 C33 . . . . 119.6(5) ?
K2 N4 C34 C33 . . . . 114.5(5) ?
C37 N4 C34 K2 . . . . 75.8(4) ?
Cr2 N4 C34 K2 . . . . -81.8(3) ?
C37 N4 C34 K2' . . . . 70.7(3) ?
Cr2 N4 C34 K2' . . . . -86.9(2) ?
C38 C33 C34 N4 . . . . 13.4(7) ?
C31 C33 C34 N4 . . . . 173.3(4) ?
C38 C33 C34 C35 . . . . -158.7(5) ?
C31 C33 C34 C35 . . . . 1.2(7) ?
C38 C33 C34 K2 . . . . 119.6(5) ?
C31 C33 C34 K2 . . . . -80.5(4) ?
C38 C33 C34 K2' . . . . 116.9(4) ?
C31 C33 C34 K2' . . . . -83.2(4) ?
N4 C34 C35 C36 . . . . -2.4(5) ?
C33 C34 C35 C36 . . . . 170.7(4) ?
K2 C34 C35 C36 . . . . -88.7(3) ?
K2' C34 C35 C36 . . . . -80.0(4) ?
N4 C34 C35 K2 . . . . 86.3(3) ?
C33 C34 C35 K2 . . . . -100.6(5) ?
N4 C34 C35 K2' . . . . 77.7(4) ?
C33 C34 C35 K2' . . . . -109.3(5) ?
C34 C35 C36 C37 . . . . 0.2(5) ?
K2 C35 C36 C37 . . . . -80.1(4) ?
K2' C35 C36 C37 . . . . -80.9(4) ?
C34 C35 C36 K2' . . . . 81.1(3) ?
C34 C35 C36 K2 . . . . 80.3(4) ?
C35 C36 C37 N4 . . . . 2.1(5) ?
K2' C36 C37 N4 . . . . -67.4(4) ?
K2 C36 C37 N4 . . . . -59.4(4) ?
C35 C36 C37 C42 . . . . -173.2(5) ?
K2' C36 C37 C42 . . . . 117.4(5) ?
K2 C36 C37 C42 . . . . 125.3(5) ?
C35 C36 C37 K2' . . . . 69.4(4) ?
C34 N4 C37 C36 . . . . -3.5(5) ?
Cr2 N4 C37 C36 . . . . 145.9(4) ?
K2' N4 C37 C36 . . . . 61.3(4) ?
K2 N4 C37 C36 . . . . 56.9(4) ?
C34 N4 C37 C42 . . . . 172.0(4) ?
Cr2 N4 C37 C42 . . . . -38.6(7) ?
K2' N4 C37 C42 . . . . -123.1(5) ?
K2 N4 C37 C42 . . . . -127.6(4) ?
C34 N4 C37 K2' . . . . -64.9(3) ?
Cr2 N4 C37 K2' . . . . 84.6(4) ?
C41 N3 C38 C39 . . . . -4.1(5) ?
Cr2 N3 C38 C39 . . . . 161.3(3) ?
K1 N3 C38 C39 . . . . 66.3(3) ?
C41 N3 C38 C33 . . . . 169.8(4) ?
Cr2 N3 C38 C33 . . . . -24.9(5) ?
K1 N3 C38 C33 . . . . -119.9(4) ?
C41 N3 C38 K1 . . . . -70.3(3) ?
Cr2 N3 C38 K1 . . . . 95.0(2) ?
C34 C33 C38 C39 . . . . 154.5(5) ?
C31 C33 C38 C39 . . . . -5.2(7) ?
C34 C33 C38 N3 . . . . -18.1(7) ?
C31 C33 C38 N3 . . . . -177.8(4) ?
C34 C33 C38 K1 . . . . -113.8(4) ?
C31 C33 C38 K1 . . . . 86.5(4) ?
N3 C38 C39 C40 . . . . 3.4(5) ?
C33 C38 C39 C40 . . . . -169.9(5) ?
K1 C38 C39 C40 . . . . 73.6(3) ?
N3 C38 C39 K1 . . . . -70.2(3) ?
C33 C38 C39 K1 . . . . 116.4(5) ?
C38 C39 C40 C41 . . . . -1.5(5) ?
K1 C39 C40 C41 . . . . 75.8(3) ?
C38 C39 C40 K1 . . . . -77.3(3) ?
C38 N3 C41 C40 . . . . 3.1(5) ?
Cr2 N3 C41 C40 . . . . -156.6(4) ?
K1 N3 C41 C40 . . . . -67.8(3) ?
C38 N3 C41 C46 . . . . -173.2(4) ?
Cr2 N3 C41 C46 . . . . 27.0(7) ?
K1 N3 C41 C46 . . . . 115.9(4) ?
C38 N3 C41 K1 . . . . 70.9(3) ?
Cr2 N3 C41 K1 . . . . -88.8(4) ?
C39 C40 C41 N3 . . . . -1.0(5) ?
K1 C40 C41 N3 . . . . 71.8(3) ?
C39 C40 C41 C46 . . . . 175.2(4) ?
K1 C40 C41 C46 . . . . -111.9(5) ?
C39 C40 C41 K1 . . . . -72.9(3) ?
C36 C37 C42 C45 . . . . 167.9(5) ?
N4 C37 C42 C45 . . . . -6.8(7) ?
K2' C37 C42 C45 . . . . -104.3(5) ?
C36 C37 C42 C43 . . . . 48.9(7) ?
N4 C37 C42 C43 . . . . -125.8(5) ?
K2' C37 C42 C43 . . . . 136.7(4) ?
C36 C37 C42 C44 . . . . -69.9(6) ?
N4 C37 C42 C44 . . . . 115.5(5) ?
K2' C37 C42 C44 . . . . 17.9(6) ?
N3 C41 C46 C48 . . . . 12.3(6) ?
C40 C41 C46 C48 . . . . -163.4(5) ?
K1 C41 C46 C48 . . . . 107.8(4) ?
N3 C41 C46 C47 . . . . 131.5(5) ?
C40 C41 C46 C47 . . . . -44.2(6) ?
K1 C41 C46 C47 . . . . -133.0(3) ?
N3 C41 C46 C49 . . . . -111.6(5) ?
C40 C41 C46 C49 . . . . 72.7(6) ?
K1 C41 C46 C49 . . . . -16.1(5) ?
C13S C14S O4S C15S . . . . -176.8(12) ?
C14S O4S C15S C16S . . . . -179.7(14) ?
C20S O5S C17S C18S . . . . -42.6(17) ?
K2' O5S C17S C18S 4_676 . . . 145.5(11) ?
O5S C17S C18S C19S . . . . 54.7(18) ?
C17S C18S C19S C20S . . . . -46(2) ?
C17S O5S C20S C19S . . . . 14(2) ?
K2' O5S C20S C19S 4_676 . . . -177.0(13) ?
C18S C19S C20S O5S . . . . 20(2) ?
_cod_database_fobs_code 2022338