#------------------------------------------------------------------------------
#$Date: 2024-08-07 01:04:12 +0300 (Wed, 07 Aug 2024) $
#$Revision: 293988 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/31/2023181.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_2023181
loop_
_publ_author_name
'Le Thi Hong, Hai'
'Hoang Tuan, Duong'
'Nguyen Duc, Anh'
'Nguyen, Hien'
'Van Meervelt, Luc'
_publ_section_title
;
Synthesis, crystal structure and photophysical properties of a dinuclear
MnII complex with
6-(di-ethyl-amino)-4-phenyl-2-(pyridin-2-yl)quinoline.
;
_journal_coeditor_code WM5726
_journal_issue 'Pt 7'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first 795
_journal_page_last 799
_journal_paper_doi 10.1107/S2056989024006042
_journal_volume 80
_journal_year 2024
_chemical_formula_iupac '[Mn2 Cl4 (C24 H23 N3)2 (H2 O1)]'
_chemical_formula_moiety 'C48 H48 Cl4 Mn2 N6 O'
_chemical_formula_sum 'C48 H48 Cl4 Mn2 N6 O'
_chemical_formula_weight 976.60
_chemical_name_systematic
Aqua-1\kO-di-\m-chlorido-1:2\k^4^Cl:Cl-dichlorido-1\kCl,2\kCl-bis[6-(diethylamino)-4-phenyl-2-(pyridin-2-yl)quinoline]-1\k^2^N^1^,N^2^;2\k^2^N^1^,N^2^-dimanganese(II)
_space_group_crystal_system triclinic
_space_group_IT_number 2
_space_group_name_Hall '-P 1'
_space_group_name_H-M_alt 'P -1'
_atom_sites_solution_hydrogens mixed
_atom_sites_solution_primary dual
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_cell_angle_alpha 88.914(2)
_cell_angle_beta 82.290(2)
_cell_angle_gamma 88.989(2)
_cell_formula_units_Z 2
_cell_length_a 8.7491(2)
_cell_length_b 13.2133(3)
_cell_length_c 21.3793(5)
_cell_measurement_reflns_used 20239
_cell_measurement_temperature 294(2)
_cell_measurement_theta_max 27.6860
_cell_measurement_theta_min 3.5590
_cell_volume 2448.48(10)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2024)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2024)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2024)
;
_computing_molecular_graphics
;
Olex2 (Dolomanov et al., 2009)
;
_computing_publication_material
;
Olex2 (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 294(2)
_diffrn_detector 'CCD plate'
_diffrn_detector_area_resol_mean 15.9566
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type 'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_monochromator mirror
_diffrn_radiation_probe x-ray
_diffrn_radiation_type 'Mo K\a'
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0340
_diffrn_reflns_av_unetI/netI 0.0299
_diffrn_reflns_limit_h_max 10
_diffrn_reflns_limit_h_min -10
_diffrn_reflns_limit_k_max 16
_diffrn_reflns_limit_k_min -16
_diffrn_reflns_limit_l_max 26
_diffrn_reflns_limit_l_min -26
_diffrn_reflns_number 50282
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 26.371
_diffrn_reflns_theta_min 3.246
_diffrn_source 'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu 0.775
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.60644
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2024)
;
_exptl_crystal_colour yellow
_exptl_crystal_density_diffrn 1.325
_exptl_crystal_description plate
_exptl_crystal_F_000 1008
_exptl_crystal_size_max 0.4
_exptl_crystal_size_mid 0.15
_exptl_crystal_size_min 0.05
_refine_diff_density_max 0.856
_refine_diff_density_min -0.473
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 0.862
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 560
_refine_ls_number_reflns 9973
_refine_ls_number_restraints 18
_refine_ls_restrained_S_all 0.864
_refine_ls_R_factor_all 0.0563
_refine_ls_R_factor_gt 0.0435
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0889P)^2^+2.3330P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1248
_refine_ls_wR_factor_ref 0.1388
_reflns_number_gt 7946
_reflns_number_total 9973
_reflns_threshold_expression 'I > 2\s(I)'
_iucr_refine_instructions_details
;
TITL hai136_auto_a.res in P-1
hai136_auto.res created by SHELXL-2016/4 at 09:29:51 on 14-Mar-2024
REM Old TITL
REM SHELXT solution in P-1
REM R1 0.158, Rweak 0.007, Alpha 0.046, Orientation as input
REM Formula found by SHELXT: C49 N5 Cl4 Mn2
CELL 0.71073 8.7491 13.2133 21.3793 88.914 82.29 88.989
ZERR 2 0.0002 0.0003 0.0005 0.002 0.002 0.002
LATT 1
SFAC C H Cl Mn N O
UNIT 96 96 8 4 12 2
DFIX 0.82 0.01 O1 H1a O1 H1b
DFIX 1.447 0.01 N5 C34B
DFIX 1.516 0.01 C34B C35B
DANG 2.45 0.01 N5 C35B
EADP C34A C34B C35A C35B Cl1A Cl1B
DFIX 2.365 0.01 Mn1 Cl1B
RIGU N2 C12 C13
DELU N2 C12 C13
L.S. 5
PLAN 10
TEMP 21(2)
CONF
BOND $H
list 4
MORE -1
ABIN
fmap 2
acta
SHEL 999 0.8
REM
REM
REM
WGHT 0.088900 2.333000
FVAR 0.41140 0.87802 0.68032
MN1 4 0.353143 0.654064 0.223022 11.00000 0.04682 0.03709 =
0.03617 -0.00673 -0.01036 0.00307
PART 1
CL1A 3 0.389142 0.704597 0.114577 31.00000 0.07412 0.06308 =
0.04291 0.00163 -0.01221 0.00848
PART 2
CL1B 3 0.337941 0.718625 0.121503 -31.00000 0.07412 0.06308 =
0.04291 0.00163 -0.01221 0.00848
PART 0
O1 6 0.073913 0.899634 0.252715 11.00000 0.07116 0.08353 =
0.05554 0.01053 -0.02303 0.00052
H1A 2 0.100816 0.957423 0.243444 11.00000 -1.50000
H1B 2 0.071635 0.866073 0.220330 11.00000 -1.50000
N1 5 0.302302 0.490795 0.200118 11.00000 0.04044 0.03638 =
0.03397 -0.00655 -0.00895 0.00310
C1 1 0.182429 0.461160 0.170339 11.00000 0.04226 0.04104 =
0.03306 -0.00458 -0.01000 0.00032
MN2 4 0.173205 0.846387 0.337589 11.00000 0.03880 0.04005 =
0.03246 -0.00383 -0.00725 0.00306
CL2 3 0.441353 0.811042 0.269729 11.00000 0.04670 0.03957 =
0.04385 -0.00689 -0.00394 -0.00315
N2 5 -0.191671 0.385717 0.074672 11.00000 0.06370 0.07032 =
0.07510 -0.01039 -0.04303 0.00212
C2 1 0.062298 0.531636 0.162180 11.00000 0.05122 0.04697 =
0.04918 -0.01263 -0.01645 0.00888
AFIX 43
H2 2 0.066162 0.596571 0.177875 11.00000 -1.20000
AFIX 0
CL3 3 0.128941 0.663071 0.304881 11.00000 0.05072 0.05257 =
0.05630 -0.01982 0.00521 -0.01388
N3 5 0.544787 0.559250 0.250973 11.00000 0.04090 0.03807 =
0.03855 -0.00603 -0.00854 -0.00215
C3 1 -0.058445 0.506404 0.131917 11.00000 0.04715 0.05825 =
0.04960 -0.00976 -0.01850 0.01152
AFIX 43
H3 2 -0.135308 0.554530 0.127541 11.00000 -1.20000
AFIX 0
CL4 3 0.251433 1.019825 0.350765 11.00000 0.05483 0.04409 =
0.05916 -0.01110 0.00155 -0.00248
N4 5 0.180500 0.799049 0.441663 11.00000 0.03215 0.03240 =
0.03037 -0.00208 -0.00665 0.00263
C4 1 -0.070251 0.408924 0.106921 11.00000 0.04966 0.05283 =
0.04266 -0.00233 -0.01539 -0.00326
N5 5 0.658028 0.585492 0.535375 11.00000 0.05519 0.06493 =
0.04209 -0.00192 -0.01038 0.02959
C5 1 0.043805 0.338014 0.116054 11.00000 0.05498 0.04109 =
0.04570 -0.00302 -0.01848 -0.00442
AFIX 43
H5 2 0.035832 0.272545 0.101729 11.00000 -1.20000
AFIX 0
N6 5 -0.065749 0.867576 0.390681 11.00000 0.03539 0.03753 =
0.04115 -0.00078 -0.01211 0.00322
C6 1 0.171972 0.362433 0.146547 11.00000 0.04508 0.03635 =
0.03307 -0.00039 -0.00834 -0.00096
C7 1 0.293838 0.292129 0.155448 11.00000 0.04784 0.03509 =
0.03538 0.00067 -0.00894 -0.00207
C8 1 0.408205 0.323722 0.187890 11.00000 0.04407 0.03450 =
0.04047 0.00004 -0.01096 0.00178
AFIX 43
H8 2 0.485393 0.278036 0.196120 11.00000 -1.20000
AFIX 0
C9 1 0.412005 0.423395 0.209079 11.00000 0.04107 0.03668 =
0.03081 -0.00127 -0.00678 -0.00193
C10 1 -0.316655 0.458205 0.067522 11.00000 0.04666 0.07708 =
0.05381 0.00531 -0.01800 -0.00561
AFIX 23
H10A 2 -0.338472 0.496987 0.105847 11.00000 -1.20000
H10B 2 -0.408843 0.421213 0.062418 11.00000 -1.20000
AFIX 0
C11 1 -0.281125 0.530091 0.012410 11.00000 0.08801 0.10162 =
0.06004 0.01759 -0.01427 -0.00593
AFIX 137
H11A 2 -0.260119 0.492405 -0.025818 11.00000 -1.50000
H11B 2 -0.192547 0.569133 0.017930 11.00000 -1.50000
H11C 2 -0.368005 0.574673 0.009902 11.00000 -1.50000
AFIX 0
C12 1 -0.175981 0.295565 0.030963 11.00000 0.08795 0.09343 =
0.08687 -0.00280 -0.05399 -0.01013
AFIX 23
H12A 2 -0.225658 0.311567 -0.006007 11.00000 -1.20000
H12B 2 -0.067625 0.281812 0.017003 11.00000 -1.20000
AFIX 0
C13 1 -0.244917 0.207176 0.062360 11.00000 0.13070 0.11275 =
0.14678 -0.00042 -0.03944 -0.03488
AFIX 137
H13A 2 -0.199280 0.193234 0.100073 11.00000 -1.50000
H13B 2 -0.227740 0.150391 0.034807 11.00000 -1.50000
H13C 2 -0.353785 0.218854 0.073176 11.00000 -1.50000
AFIX 0
C14 1 0.302834 0.187793 0.129956 11.00000 0.04680 0.03622 =
0.04703 -0.00232 -0.01457 -0.00138
C15 1 0.303119 0.170804 0.065976 11.00000 0.08927 0.04358 =
0.05189 -0.00608 -0.02196 0.00534
AFIX 43
H15 2 0.287552 0.224799 0.038894 11.00000 -1.20000
AFIX 0
C16 1 0.326276 0.074621 0.042331 11.00000 0.12063 0.05729 =
0.06517 -0.02477 -0.02977 0.01022
AFIX 43
H16 2 0.325846 0.064160 -0.000539 11.00000 -1.20000
AFIX 0
C17 1 0.350208 -0.006645 0.082028 11.00000 0.09853 0.04074 =
0.09465 -0.01662 -0.01927 0.00750
AFIX 43
H17 2 0.365477 -0.071499 0.065966 11.00000 -1.20000
AFIX 0
C18 1 0.351185 0.009304 0.144950 11.00000 0.07054 0.03903 =
0.08682 0.00881 -0.01540 0.00175
AFIX 43
H18 2 0.368046 -0.044899 0.171690 11.00000 -1.20000
AFIX 0
C19 1 0.327292 0.105413 0.169113 11.00000 0.05499 0.04345 =
0.05628 0.00441 -0.01556 -0.00013
AFIX 43
H19 2 0.327561 0.115159 0.212065 11.00000 -1.20000
AFIX 0
C20 1 0.542082 0.459032 0.240691 11.00000 0.03439 0.03853 =
0.03197 -0.00155 -0.00282 -0.00275
C21 1 0.655119 0.394006 0.259021 11.00000 0.04842 0.04191 =
0.05667 -0.00206 -0.01780 0.00259
AFIX 43
H21 2 0.651441 0.324875 0.252079 11.00000 -1.20000
AFIX 0
C22 1 0.772972 0.433221 0.287663 11.00000 0.04409 0.05826 =
0.06771 -0.00079 -0.02150 0.00483
AFIX 43
H22 2 0.849573 0.390617 0.300053 11.00000 -1.20000
AFIX 0
C23 1 0.776500 0.534861 0.297707 11.00000 0.03962 0.06014 =
0.05885 -0.00732 -0.01560 -0.00701
AFIX 43
H23 2 0.855142 0.562503 0.316873 11.00000 -1.20000
AFIX 0
C24 1 0.661267 0.595294 0.278858 11.00000 0.04232 0.04759 =
0.05305 -0.00871 -0.01160 -0.00333
AFIX 43
H24 2 0.663814 0.664509 0.285689 11.00000 -1.20000
AFIX 0
C25 1 0.301909 0.754299 0.466572 11.00000 0.02953 0.03187 =
0.03226 -0.00019 -0.00504 0.00251
C26 1 0.412078 0.698725 0.425937 11.00000 0.04058 0.04599 =
0.02964 -0.00329 -0.00518 0.00772
AFIX 43
H26 2 0.404769 0.697817 0.382954 11.00000 -1.20000
AFIX 0
C27 1 0.528151 0.646770 0.448695 11.00000 0.03883 0.05311 =
0.03829 -0.00781 -0.00512 0.01484
AFIX 43
H27 2 0.599206 0.611244 0.420730 11.00000 -1.20000
AFIX 0
C28 1 0.544954 0.644768 0.514150 11.00000 0.03745 0.04239 =
0.04101 -0.00032 -0.00775 0.00914
C29 1 0.440047 0.701998 0.553940 11.00000 0.03804 0.04027 =
0.03035 -0.00009 -0.00690 0.00753
AFIX 43
H29 2 0.450440 0.703967 0.596623 11.00000 -1.20000
AFIX 0
C30 1 0.318639 0.757056 0.531792 11.00000 0.03107 0.03026 =
0.03294 0.00019 -0.00447 0.00106
C31 1 0.205252 0.814440 0.571444 11.00000 0.03134 0.03077 =
0.03171 -0.00132 -0.00394 -0.00029
C32 1 0.079798 0.852980 0.545503 11.00000 0.03154 0.03449 =
0.03435 -0.00531 -0.00309 0.00507
AFIX 43
H32 2 0.001934 0.887326 0.570944 11.00000 -1.20000
AFIX 0
C33 1 0.068150 0.840971 0.480983 11.00000 0.03137 0.02977 =
0.03461 -0.00124 -0.00615 0.00243
PART 1
C34A 1 0.769518 0.529087 0.492210 21.00000 0.07412 0.06308 =
0.04291 0.00163 -0.01221 0.00848
AFIX 23
H34A 2 0.716880 0.495813 0.461332 21.00000 -1.20000
H34B 2 0.819456 0.477394 0.515525 21.00000 -1.20000
AFIX 0
C35A 1 0.888042 0.598747 0.459244 21.00000 0.07412 0.06308 =
0.04291 0.00163 -0.01221 0.00848
AFIX 137
H35A 2 0.837950 0.651735 0.437884 21.00000 -1.50000
H35B 2 0.957178 0.561486 0.429056 21.00000 -1.50000
H35C 2 0.945156 0.627778 0.489612 21.00000 -1.50000
AFIX 0
PART 2
C34B 1 0.807872 0.585927 0.494545 -21.00000 0.07412 0.06308 =
0.04291 0.00163 -0.01221 0.00848
AFIX 23
H34C 2 0.890775 0.589382 0.520309 -21.00000 -1.20000
H34D 2 0.813426 0.644931 0.466687 -21.00000 -1.20000
AFIX 0
C35B 1 0.826271 0.490253 0.455660 -21.00000 0.07412 0.06308 =
0.04291 0.00163 -0.01221 0.00848
AFIX 137
H35D 2 0.828382 0.432266 0.483290 -21.00000 -1.50000
H35E 2 0.920930 0.492781 0.427229 -21.00000 -1.50000
H35F 2 0.741117 0.485305 0.431911 -21.00000 -1.50000
AFIX 0
PART 0
C36 1 0.673438 0.576676 0.602218 11.00000 0.05522 0.05508 =
0.05052 0.00577 -0.01660 0.01774
AFIX 23
H36A 2 0.722257 0.511940 0.609811 11.00000 -1.20000
H36B 2 0.571034 0.576515 0.626112 11.00000 -1.20000
AFIX 0
C37 1 0.765353 0.659394 0.627198 11.00000 0.08349 0.09782 =
0.06077 -0.00376 -0.01700 -0.01345
AFIX 137
H37A 2 0.863950 0.664467 0.601628 11.00000 -1.50000
H37B 2 0.779985 0.643394 0.670001 11.00000 -1.50000
H37C 2 0.710372 0.722741 0.625797 11.00000 -1.50000
AFIX 0
C38 1 0.219143 0.835353 0.638656 11.00000 0.03930 0.03196 =
0.03214 -0.00226 -0.00545 0.00663
C39 1 0.356652 0.871297 0.655928 11.00000 0.04303 0.04023 =
0.03906 -0.00067 -0.00881 0.00273
AFIX 43
H39 2 0.443295 0.876552 0.625739 11.00000 -1.20000
AFIX 0
C40 1 0.365335 0.899131 0.717389 11.00000 0.06361 0.04881 =
0.04657 -0.00538 -0.02484 0.00164
AFIX 43
H40 2 0.456951 0.924070 0.728097 11.00000 -1.20000
AFIX 0
C41 1 0.239010 0.890014 0.762598 11.00000 0.09288 0.05838 =
0.03492 -0.00832 -0.01828 0.01585
AFIX 43
H41 2 0.245125 0.908451 0.803944 11.00000 -1.20000
AFIX 0
C42 1 0.102966 0.853456 0.746600 11.00000 0.06450 0.07032 =
0.03784 -0.00247 0.00623 0.01620
AFIX 43
H42 2 0.017851 0.846313 0.777370 11.00000 -1.20000
AFIX 0
C43 1 0.092669 0.827395 0.684997 11.00000 0.04397 0.05205 =
0.03988 -0.00134 -0.00227 0.00347
AFIX 43
H43 2 -0.000234 0.804239 0.674505 11.00000 -1.20000
AFIX 0
C44 1 -0.074358 0.870048 0.453906 11.00000 0.03261 0.02909 =
0.04074 -0.00254 -0.00894 0.00113
C45 1 -0.212536 0.889899 0.491844 11.00000 0.03648 0.04353 =
0.04456 -0.00275 -0.00545 0.00639
AFIX 43
H45 2 -0.215800 0.893448 0.535407 11.00000 -1.20000
AFIX 0
C46 1 -0.345632 0.904378 0.464107 11.00000 0.03174 0.04771 =
0.06324 0.00464 -0.00367 0.00582
AFIX 43
H46 2 -0.439540 0.916770 0.488922 11.00000 -1.20000
AFIX 0
C47 1 -0.337628 0.900249 0.399318 11.00000 0.03517 0.04748 =
0.06934 0.00808 -0.02130 0.00069
AFIX 43
H47 2 -0.425572 0.909121 0.379625 11.00000 -1.20000
AFIX 0
C48 1 -0.195295 0.882566 0.364573 11.00000 0.04572 0.05436 =
0.04874 0.00096 -0.01791 0.00042
AFIX 43
H48 2 -0.189055 0.880983 0.320833 11.00000 -1.20000
AFIX 0
HKLF 4
REM hai136_auto_a.res in P-1
REM R1 = 0.0435 for 7946 Fo > 4sig(Fo) and 0.0563 for all 9973 data
REM 560 parameters refined using 18 restraints
END
WGHT 0.0473 1.8019
REM Highest difference peak 0.856, deepest hole -0.473, 1-sigma level 0.053
Q1 1 -0.2426 0.2838 0.0808 11.00000 0.05 0.86
Q2 1 0.2661 0.7457 0.1450 11.00000 0.05 0.57
Q3 1 0.4851 0.6960 0.1148 11.00000 0.05 0.54
Q4 1 0.8623 0.5989 0.4891 11.00000 0.05 0.50
Q5 1 0.7200 0.6444 0.5271 11.00000 0.05 0.50
Q6 1 0.8861 0.5996 0.4353 11.00000 0.05 0.41
Q7 1 -0.1193 0.2387 0.0018 11.00000 0.05 0.41
Q8 1 0.0860 0.6990 0.2848 11.00000 0.05 0.39
Q9 1 0.0797 0.8235 0.3575 11.00000 0.05 0.36
Q10 1 0.0359 0.8357 0.1893 11.00000 0.05 0.33
REM The information below was added by Olex2.
REM
REM R1 = 0.0435 for 7946 Fo > 4sig(Fo) and 0.0563 for all 53894 data
REM 560 parameters refined using n/a restraints
REM Highest difference peak 0.86, deepest hole -0.47
REM Mean Shift 0, Max Shift -0.001.
REM +++ Tabular Listing of Refinement Information +++
REM R1_all = 0.0563
REM R1_gt = 0.0435
REM wR_ref = 0.1388
REM GOOF = 0.862
REM Shift_max = -0.001
REM Shift_mean = 0
REM Reflections_all = 53894
REM Reflections_gt = 7946
REM Parameters = 560
REM Hole = -0.47
REM Peak = 0.86
REM Flack = n/a
;
_cod_data_source_file wm5726.cif
_cod_data_source_block I
_cod_depositor_comments 'Adding full bibliography for 2023181.cif.'
_cod_database_code 2023181
_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_fab_file
;
-10 -6 1 -0.1179 0.0384
-10 -6 2 -0.2268 -0.0066
-10 -5 1 0.0529 0.0805
-10 -5 2 -0.2798 0.0523
-10 -5 3 -0.5216 -0.0004
-10 -5 4 -0.4472 -0.0206
-10 -4 1 0.5774 0.0666
-10 -4 2 -0.0096 0.0939
-10 -4 3 -0.8109 0.0612
-10 -4 4 -0.8842 -0.0015
-10 -4 5 -0.1854 -0.0179
-10 -3 1 0.2484 -0.0253
-10 -3 2 0.4438 0.0430
-10 -3 3 -0.3416 0.0934
-10 -3 4 -1.2001 0.0717
-10 -3 5 -1.1033 0.0070
-10 -3 6 -0.1560 -0.0184
-10 -2 1 -0.2528 -0.1017
-10 -2 2 0.1586 -0.0662
-10 -2 3 0.2283 0.0041
-10 -2 4 -0.3870 0.0639
-10 -2 5 -1.0421 0.0615
-10 -2 6 -0.9131 0.0143
-10 -2 7 -0.1136 -0.0159
-10 -1 1 0.0921 -0.0792
-10 -1 2 -0.0911 -0.0806
-10 -1 3 0.0824 -0.0658
-10 -1 4 0.1672 -0.0263
-10 -1 5 -0.1841 0.0155
-10 -1 6 -0.5736 0.0293
-10 -1 7 -0.3797 0.0176
-10 0 1 0.1454 -0.0265
-10 0 2 -0.1064 -0.0399
-10 0 3 -0.1635 -0.0468
-10 0 4 0.0676 -0.0469
-10 0 5 0.1866 -0.0391
-10 0 6 -0.0562 -0.0246
-10 0 7 -0.2662 -0.0046
-10 1 1 0.0060 0.0503
-10 1 2 -0.3413 0.0125
-10 1 3 -0.5190 -0.0218
-10 1 4 -0.2593 -0.0305
-10 1 5 0.1936 -0.0247
-10 1 6 0.3153 -0.0284
-10 1 7 0.0436 -0.0354
-10 2 1 0.3286 0.0978
-10 2 2 -0.1123 0.0955
-10 2 3 -0.6694 0.0435
-10 2 4 -0.7268 -0.0078
-10 2 5 -0.1033 -0.0109
-10 2 6 0.5755 0.0065
-10 3 1 0.1621 0.0163
-10 3 2 0.1820 0.0811
-10 3 3 -0.2616 0.1013
-10 3 4 -0.8197 0.0530
-10 3 5 -0.6573 0.0057
-10 3 6 0.2697 0.0100
-10 4 1 -0.3924 -0.0804
-10 4 2 -0.2040 -0.0293
-10 4 3 -0.0305 0.0470
-10 4 4 -0.4256 0.0728
-10 4 5 -0.9165 0.0348
-10 5 1 -0.6305 -0.0941
-10 5 2 -0.6311 -0.0816
-10 5 3 -0.1739 -0.0335
-9 -9 1 0.2388 0.0317
-9 -9 2 0.1411 0.0909
-9 -8 1 -0.0823 -0.0726
-9 -8 2 -0.1608 0.0079
-9 -8 3 -0.4366 0.0690
-9 -8 4 -0.5457 0.0513
-9 -8 5 -0.2767 0.0050
-9 -7 1 0.1158 -0.1054
-9 -7 2 -0.0941 -0.0842
-9 -7 3 -0.6784 -0.0196
-9 -7 4 -1.0224 0.0250
-9 -7 5 -0.7168 0.0212
-9 -7 6 0.0246 0.0099
-9 -7 7 0.6153 0.0181
-9 -6 1 0.3988 -0.0596
-9 -6 2 0.4454 -0.0857
-9 -6 3 -0.1372 -0.0766
-9 -6 4 -0.8261 -0.0400
-9 -6 5 -0.9558 -0.0095
-9 -6 6 -0.4290 0.0047
-9 -6 7 0.1789 0.0134
-9 -6 8 0.2781 0.0083
-9 -5 1 0.1999 0.0043
-9 -5 2 0.5709 -0.0270
-9 -5 3 0.3613 -0.0499
-9 -5 4 -0.2167 -0.0557
-9 -5 5 -0.5802 -0.0438
-9 -5 6 -0.3913 -0.0245
-9 -5 7 0.0889 -0.0067
-9 -5 8 0.2472 -0.0009
-9 -5 9 -0.1295 -0.0187
-9 -4 1 -0.5460 0.0597
-9 -4 2 0.1175 0.0336
-9 -4 3 0.3748 0.0148
-9 -4 4 0.0314 -0.0062
-9 -4 5 -0.4489 -0.0242
-9 -4 6 -0.5446 -0.0280
-9 -4 7 -0.1971 -0.0196
-9 -4 8 0.1939 -0.0133
-9 -4 9 0.2327 -0.0189
-9 -4 10 0.0210 -0.0316
-9 -3 1 -0.8182 0.0683
-9 -3 2 -0.4983 0.0681
-9 -3 3 0.1599 0.0633
-9 -3 4 0.2951 0.0499
-9 -3 5 -0.1986 0.0233
-9 -3 6 -0.6881 -0.0008
-9 -3 7 -0.6940 -0.0050
-9 -3 8 -0.3832 0.0011
-9 -3 9 -0.1432 -0.0035
-9 -3 10 0.0252 -0.0137
-9 -3 11 0.4045 -0.0060
-9 -2 1 0.1031 -0.0097
-9 -2 2 -0.4625 0.0424
-9 -2 3 -0.1855 0.0730
-9 -2 4 0.3266 0.0786
-9 -2 5 0.2174 0.0585
-9 -2 6 -0.3923 0.0236
-9 -2 7 -0.6766 0.0034
-9 -2 8 -0.3878 0.0126
-9 -2 9 -0.1331 0.0247
-9 -2 10 -0.2569 0.0121
-9 -2 11 -0.1864 -0.0025
-9 -1 1 0.8271 -0.1129
-9 -1 2 0.2632 -0.0545
-9 -1 3 -0.1382 0.0106
-9 -1 4 0.0601 0.0526
-9 -1 5 0.2376 0.0620
-9 -1 6 -0.2099 0.0416
-9 -1 7 -0.7599 0.0109
-9 -1 8 -0.5220 0.0035
-9 -1 9 0.2675 0.0265
-9 -1 10 0.5110 0.0408
-9 -1 11 -0.0185 0.0190
-9 -1 12 -0.2450 -0.0051
-9 0 1 0.5953 -0.1161
-9 0 2 0.7101 -0.1156
-9 0 3 0.2859 -0.0791
-9 0 4 -0.0135 -0.0313
-9 0 5 0.0640 0.0068
-9 0 6 -0.0431 0.0239
-9 0 7 -0.6223 0.0167
-9 0 8 -0.9628 0.0006
-9 0 9 -0.4008 0.0037
-9 0 10 0.5017 0.0272
-9 0 11 0.6609 0.0370
-9 0 12 0.0515 0.0180
-9 1 1 0.1501 -0.0339
-9 1 2 0.6330 -0.0702
-9 1 3 0.6198 -0.0852
-9 1 4 0.1781 -0.0781
-9 1 5 -0.1017 -0.0532
-9 1 6 -0.0586 -0.0226
-9 1 7 -0.1123 -0.0034
-9 1 8 -0.4100 -0.0032
-9 1 9 -0.5353 -0.0098
-9 1 10 -0.2427 -0.0070
-9 1 11 0.1108 0.0009
-9 2 1 -0.3565 0.0403
-9 2 2 0.0777 -0.0004
-9 2 3 0.5012 -0.0277
-9 2 4 0.4164 -0.0500
-9 2 5 0.0378 -0.0557
-9 2 6 -0.1350 -0.0381
-9 2 7 -0.0261 -0.0165
-9 2 8 0.1429 -0.0111
-9 2 9 0.2556 -0.0156
-9 2 10 0.2246 -0.0138
-9 2 11 -0.0572 -0.0108
-9 3 1 -0.5209 0.0847
-9 3 2 -0.6720 0.0503
-9 3 3 -0.2488 0.0301
-9 3 4 0.0766 0.0058
-9 3 5 0.0412 -0.0244
-9 3 6 0.0024 -0.0313
-9 3 7 0.1569 -0.0118
-9 3 8 0.3342 -0.0021
-9 3 9 0.5028 -0.0160
-9 3 10 0.7068 -0.0220
-9 3 11 0.6375 -0.0024
-9 4 1 0.0061 0.0499
-9 4 2 -0.7348 0.0622
-9 4 3 -0.7540 0.0706
-9 4 4 -0.4478 0.0694
-9 4 5 -0.4171 0.0361
-9 4 6 -0.4449 -0.0060
-9 4 7 -0.0415 -0.0107
-9 4 8 0.5501 0.0114
-9 4 9 0.7714 0.0098
-9 4 10 0.6778 -0.0164
-9 5 1 0.3142 -0.0545
-9 5 2 -0.3316 -0.0054
-9 5 3 -0.5601 0.0395
-9 5 4 -0.2972 0.0756
-9 5 5 -0.2220 0.0798
-9 5 6 -0.6226 0.0414
-9 5 7 -0.8058 0.0045
-9 5 8 -0.2122 0.0122
-9 5 9 0.6165 0.0361
-9 6 1 -0.0414 -0.0921
-9 6 2 -0.3276 -0.0690
-9 6 3 -0.3684 -0.0296
-9 6 4 -0.0728 0.0078
-9 6 5 0.2550 0.0357
-9 6 6 0.1017 0.0373
-9 6 7 -0.4789 0.0131
-9 6 8 -0.7540 0.0020
-9 7 1 -0.2718 -0.0467
-9 7 2 -0.6396 -0.0615
-9 7 3 -0.4708 -0.0511
-9 7 4 -0.0635 -0.0360
-9 7 5 0.1945 -0.0250
-9 7 6 0.1827 -0.0136
-9 8 1 0.2986 0.0167
-9 8 2 -0.4246 -0.0244
-9 8 3 -0.6570 -0.0443
-9 8 4 -0.2241 -0.0418
-8 -11 1 0.0039 -0.0515
-8 -11 2 -0.0061 -0.0715
-8 -10 1 0.3529 0.0238
-8 -10 2 -0.0227 -0.0053
-8 -10 3 -0.3142 -0.0196
-8 -10 4 -0.2567 -0.0387
-8 -10 5 -0.2034 -0.0488
-8 -10 6 -0.1788 -0.0317
-8 -9 1 0.0525 0.0588
-8 -9 2 0.2497 0.0471
-8 -9 3 -0.0841 0.0445
-8 -9 4 -0.5048 0.0205
-8 -9 5 -0.7322 -0.0212
-8 -9 6 -0.7337 -0.0387
-8 -9 7 -0.3771 -0.0179
-8 -9 8 0.2018 0.0098
-8 -8 1 -0.0597 0.0307
-8 -8 2 -0.0265 0.0429
-8 -8 3 -0.1141 0.0648
-8 -8 4 -0.2778 0.0699
-8 -8 5 -0.3722 0.0373
-8 -8 6 -0.3851 -0.0024
-8 -8 7 -0.2440 -0.0114
-8 -8 8 0.1387 0.0027
-8 -8 9 0.4120 0.0098
-8 -8 10 0.0246 0.0041
-8 -7 1 0.6069 -0.0364
-8 -7 2 0.2702 -0.0113
-8 -7 3 -0.2575 0.0271
-8 -7 4 -0.5640 0.0626
-8 -7 5 -0.4725 0.0647
-8 -7 6 -0.1956 0.0395
-8 -7 7 -0.0053 0.0239
-8 -7 8 0.1395 0.0267
-8 -7 9 0.3862 0.0221
-8 -7 10 0.5084 0.0036
-8 -7 11 0.1153 -0.0011
-8 -6 1 0.6006 -0.0885
-8 -6 2 0.8537 -0.0786
-8 -6 3 0.4430 -0.0421
-8 -6 4 -0.1944 0.0080
-8 -6 5 -0.4674 0.0373
-8 -6 6 -0.2681 0.0314
-8 -6 7 0.0309 0.0201
-8 -6 8 0.0663 0.0304
-8 -6 9 -0.0914 0.0435
-8 -6 10 -0.0815 0.0294
-8 -6 11 0.1565 0.0025
-8 -6 12 0.2496 0.0043
-8 -5 1 -0.5540 -0.0745
-8 -5 2 0.1810 -0.1066
-8 -5 3 0.6914 -0.0986
-8 -5 4 0.5749 -0.0542
-8 -5 5 0.1240 -0.0062
-8 -5 6 -0.1317 0.0084
-8 -5 7 0.0112 -0.0077
-8 -5 8 0.2666 -0.0162
-8 -5 9 0.1815 0.0012
-8 -5 10 -0.2548 0.0192
-8 -5 11 -0.5179 0.0126
-8 -5 12 -0.3014 -0.0053
-8 -5 13 0.0447 -0.0051
-8 -4 1 -1.1275 0.0136
-8 -4 2 -1.1065 -0.0552
-8 -4 3 -0.2216 -0.0930
-8 -4 4 0.6339 -0.0876
-8 -4 5 0.7370 -0.0494
-8 -4 6 0.2190 -0.0115
-8 -4 7 -0.2324 -0.0027
-8 -4 8 -0.1483 -0.0188
-8 -4 9 0.2182 -0.0317
-8 -4 10 0.2492 -0.0259
-8 -4 11 -0.1555 -0.0118
-8 -4 12 -0.4693 -0.0044
-8 -4 13 -0.4226 -0.0076
-8 -4 14 -0.3185 -0.0186
-8 -3 1 -0.1061 0.1090
-8 -3 2 -1.2845 0.0494
-8 -3 3 -1.2409 -0.0069
-8 -3 4 -0.1134 -0.0449
-8 -3 5 0.8577 -0.0573
-8 -3 6 0.8137 -0.0450
-8 -3 7 0.0988 -0.0209
-8 -3 8 -0.3759 -0.0032
-8 -3 9 -0.2409 -0.0020
-8 -3 10 0.0583 -0.0142
-8 -3 11 0.0459 -0.0251
-8 -3 12 -0.1070 -0.0199
-8 -3 13 -0.0503 0.0011
-8 -3 14 -0.0113 0.0165
-8 -2 1 1.2230 0.1131
-8 -2 2 -0.0748 0.1031
-8 -2 3 -1.1833 0.0787
-8 -2 4 -0.9588 0.0467
-8 -2 5 0.1332 0.0095
-8 -2 6 0.7378 -0.0238
-8 -2 7 0.4019 -0.0395
-8 -2 8 -0.0831 -0.0294
-8 -2 9 -0.0235 -0.0018
-8 -2 10 0.2556 0.0164
-8 -2 11 0.1315 0.0053
-8 -2 12 -0.2118 -0.0198
-8 -2 13 -0.0571 -0.0240
-8 -2 14 0.5807 0.0023
-8 -2 15 0.7700 0.0308
-8 -1 1 1.3553 0.0262
-8 -1 2 1.2781 0.0583
-8 -1 3 0.1406 0.0759
-8 -1 4 -0.7457 0.0792
-8 -1 5 -0.5247 0.0648
-8 -1 6 0.0896 0.0376
-8 -1 7 0.0370 0.0070
-8 -1 8 -0.4515 -0.0149
-8 -1 9 -0.3640 -0.0126
-8 -1 10 0.3656 0.0127
-8 -1 11 0.7130 0.0305
-8 -1 12 0.1858 0.0165
-8 -1 13 -0.3554 -0.0116
-8 -1 14 0.0401 -0.0198
-8 -1 15 0.9632 -0.0054
-8 0 1 0.3160 -0.0663
-8 0 2 1.4163 -0.0285
-8 0 3 1.4637 0.0099
-8 0 4 0.5183 0.0405
-8 0 5 -0.2398 0.0501
-8 0 6 -0.2039 0.0426
-8 0 7 -0.0736 0.0325
-8 0 8 -0.4795 0.0224
-8 0 9 -0.8662 0.0123
-8 0 10 -0.4693 0.0146
-8 0 11 0.3354 0.0308
-8 0 12 0.5439 0.0386
-8 0 13 0.0213 0.0268
-8 0 14 -0.3420 0.0158
-8 0 15 0.0458 0.0194
-8 1 1 -0.8743 -0.0948
-8 1 2 0.2282 -0.0974
-8 1 3 1.3950 -0.0716
-8 1 4 1.5153 -0.0268
-8 1 5 0.6681 0.0095
-8 1 6 -0.0955 0.0189
-8 1 7 -0.2529 0.0133
-8 1 8 -0.2294 0.0097
-8 1 9 -0.3739 0.0075
-8 1 10 -0.4282 0.0062
-8 1 11 -0.1767 0.0144
-8 1 12 0.1089 0.0261
-8 1 13 0.1286 0.0234
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-8 1 15 -0.0566 0.0214
-8 2 1 -1.1052 -0.0218
-8 2 2 -1.0487 -0.0873
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-8 2 4 1.1486 -0.0943
-8 2 5 1.2996 -0.0495
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-8 2 7 -0.1601 0.0018
-8 2 8 -0.5160 -0.0011
-8 2 9 -0.4638 -0.0119
-8 2 10 -0.1569 -0.0237
-8 2 11 0.1238 -0.0226
-8 2 12 0.0981 -0.0038
-8 2 13 -0.1164 0.0100
-8 2 14 -0.1220 -0.0036
-8 2 15 0.1207 -0.0275
-8 3 1 -0.1001 0.0977
-8 3 2 -1.0931 0.0131
-8 3 3 -1.0878 -0.0565
-8 3 4 -0.1898 -0.0838
-8 3 5 0.6707 -0.0755
-8 3 6 0.9026 -0.0515
-8 3 7 0.6165 -0.0257
-8 3 8 0.0819 -0.0063
-8 3 9 -0.4462 -0.0032
-8 3 10 -0.5692 -0.0198
-8 3 11 -0.1623 -0.0388
-8 3 12 0.2374 -0.0351
-8 3 13 0.1210 -0.0087
-8 3 14 -0.2081 0.0088
-8 4 1 1.0929 0.1402
-8 4 2 0.0291 0.1018
-8 4 3 -0.8085 0.0427
-8 4 4 -0.7898 0.0011
-8 4 5 -0.3026 -0.0178
-8 4 6 0.0706 -0.0300
-8 4 7 0.3370 -0.0361
-8 4 8 0.5896 -0.0250
-8 4 9 0.4980 -0.0038
-8 4 10 -0.0424 0.0032
-8 4 11 -0.4358 -0.0111
-8 4 12 -0.2257 -0.0264
-8 4 13 0.1967 -0.0231
-8 4 14 0.2851 -0.0048
-8 5 1 1.0769 0.0746
-8 5 2 0.8750 0.0982
-8 5 3 0.2090 0.0870
-8 5 4 -0.1967 0.0628
-8 5 5 -0.1739 0.0440
-8 5 6 -0.1943 0.0252
-8 5 7 -0.3677 0.0002
-8 5 8 -0.2155 -0.0140
-8 5 9 0.3179 -0.0043
-8 5 10 0.5402 0.0108
-8 5 11 0.0892 0.0092
-8 5 12 -0.4467 -0.0007
-8 5 13 -0.3924 -0.0020
-8 6 1 -0.0465 -0.0234
-8 6 2 0.3868 0.0226
-8 6 3 0.5316 0.0550
-8 6 4 0.4244 0.0657
-8 6 5 0.3418 0.0591
-8 6 6 0.2578 0.0440
-8 6 7 -0.0598 0.0223
-8 6 8 -0.4258 0.0037
-8 6 9 -0.3612 0.0064
-8 6 10 0.0928 0.0227
-8 6 11 0.2978 0.0207
-8 6 12 -0.0943 -0.0011
-8 7 1 -0.5266 -0.0683
-8 7 2 -0.4595 -0.0483
-8 7 3 -0.1129 -0.0208
-8 7 4 0.2871 0.0131
-8 7 5 0.4445 0.0349
-8 7 6 0.3086 0.0368
-8 7 7 0.0191 0.0238
-8 7 8 -0.2496 0.0042
-8 7 9 -0.3418 -0.0027
-8 7 10 -0.1883 0.0177
-8 7 11 0.0924 0.0386
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-8 8 2 -0.0419 -0.0532
-8 8 3 -0.2815 -0.0674
-8 8 4 -0.2210 -0.0542
-8 8 5 0.1283 -0.0216
-8 8 6 0.2644 0.0032
-8 8 7 -0.0915 0.0119
-8 8 8 -0.5678 0.0059
-8 8 9 -0.6707 -0.0109
-8 9 1 0.2025 0.0269
-8 9 2 0.7262 -0.0125
-8 9 3 0.6882 -0.0598
-8 9 4 0.1472 -0.0797
-8 9 5 -0.1386 -0.0601
-8 9 6 0.1171 -0.0328
-8 9 7 0.2702 -0.0200
-8 9 8 -0.1685 -0.0127
-8 10 1 -0.1837 0.0958
-8 10 2 0.1175 0.0468
-8 10 3 0.6844 -0.0181
-8 10 4 0.7124 -0.0626
-8 10 5 0.1634 -0.0587
-7 -12 1 -0.0270 -0.0328
-7 -12 2 0.0808 -0.0068
-7 -12 3 0.6139 0.0198
-7 -12 4 0.8874 0.0283
-7 -11 1 0.2187 -0.0731
-7 -11 2 -0.4427 -0.0766
-7 -11 3 -0.4060 -0.0338
-7 -11 4 0.3190 0.0158
-7 -11 5 0.8140 0.0292
-7 -11 6 0.6517 0.0085
-7 -11 7 0.3089 -0.0058
-7 -11 8 0.2098 0.0125
-7 -10 1 0.3882 -0.0231
-7 -10 2 -0.0096 -0.0857
-7 -10 3 -0.7876 -0.0917
-7 -10 4 -0.8759 -0.0446
-7 -10 5 -0.3567 0.0032
-7 -10 6 -0.0784 0.0123
-7 -10 7 -0.1400 -0.0089
-7 -10 8 0.0047 -0.0221
-7 -10 9 0.3938 -0.0076
-7 -10 10 0.5849 0.0126
-7 -9 1 0.0924 0.0734
-7 -9 2 0.3743 -0.0014
-7 -9 3 -0.0338 -0.0656
-7 -9 4 -0.5120 -0.0774
-7 -9 5 -0.4147 -0.0497
-7 -9 6 -0.1799 -0.0203
-7 -9 7 -0.3703 -0.0113
-7 -9 8 -0.5968 -0.0188
-7 -9 9 -0.3271 -0.0248
-7 -9 10 0.1380 -0.0195
-7 -9 11 0.2839 -0.0110
-7 -9 12 0.1192 -0.0074
-7 -8 1 0.0778 0.1220
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8 4 13 -0.0485 0.0211
8 4 14 0.1572 0.0217
8 4 15 0.9178 0.0065
8 4 16 1.2515 -0.0262
8 4 17 0.7242 -0.0301
8 4 18 0.0487 0.0158
8 4 19 -0.0833 0.0448
8 5 0 -0.8279 0.0180
8 5 1 -0.5368 -0.0389
8 5 2 -0.1382 -0.0695
8 5 3 0.1230 -0.0632
8 5 4 0.3120 -0.0387
8 5 5 0.2910 -0.0209
8 5 6 -0.1062 -0.0107
8 5 7 -0.5303 0.0026
8 5 8 -0.4842 0.0103
8 5 9 -0.0436 -0.0024
8 5 10 0.3810 -0.0202
8 5 11 0.6194 -0.0165
8 5 12 0.5774 0.0021
8 5 13 0.1143 0.0124
8 5 14 -0.4021 0.0178
8 5 15 -0.1979 0.0256
8 5 16 0.7036 0.0126
8 5 17 1.2552 -0.0244
8 5 18 0.9195 -0.0301
8 5 19 0.4510 0.0215
8 6 0 -0.0501 0.0775
8 6 1 -0.4998 0.0484
8 6 2 -0.5635 0.0067
8 6 3 -0.4370 -0.0288
8 6 4 -0.1933 -0.0401
8 6 5 0.1400 -0.0300
8 6 6 0.2909 -0.0136
8 6 7 0.1052 0.0008
8 6 8 -0.1060 0.0099
8 6 9 -0.0634 0.0042
8 6 10 0.0674 -0.0165
8 6 11 0.1396 -0.0277
8 6 12 0.2715 -0.0122
8 6 13 0.2871 0.0078
8 6 14 -0.2411 0.0071
8 6 15 -1.0029 0.0030
8 6 16 -1.0131 0.0152
8 6 17 -0.1253 0.0167
8 6 18 0.6059 -0.0124
8 7 0 0.5215 0.0589
8 7 1 0.1577 0.0780
8 7 2 -0.1846 0.0733
8 7 3 -0.3459 0.0374
8 7 4 -0.3170 -0.0074
8 7 5 -0.1325 -0.0330
8 7 6 0.0926 -0.0298
8 7 7 0.1970 -0.0083
8 7 8 0.1920 0.0128
8 7 9 0.2389 0.0173
8 7 10 0.3326 -0.0004
8 7 11 0.3341 -0.0252
8 7 12 0.3278 -0.0279
8 7 13 0.4468 -0.0027
8 7 14 0.3620 0.0139
8 7 15 -0.3299 -0.0042
8 7 16 -1.1605 -0.0236
8 7 17 -1.1465 -0.0064
8 8 0 0.0081 -0.0136
8 8 1 0.2587 0.0265
8 8 2 0.3951 0.0668
8 8 3 0.2012 0.0741
8 8 4 -0.1036 0.0481
8 8 5 -0.2195 0.0116
8 8 6 -0.1642 -0.0149
8 8 7 -0.1061 -0.0186
8 8 8 -0.0681 -0.0004
8 8 9 0.0245 0.0203
8 8 10 0.1797 0.0221
8 8 11 0.3492 0.0032
8 8 12 0.5042 -0.0166
8 8 13 0.6109 -0.0138
8 8 14 0.5446 0.0098
8 8 15 0.1390 0.0185
8 9 0 -0.4432 -0.0738
8 9 1 -0.4287 -0.0539
8 9 2 0.2229 -0.0020
8 9 3 0.7014 0.0362
8 9 4 0.5079 0.0426
8 9 5 0.0468 0.0355
8 9 6 -0.2152 0.0223
8 9 7 -0.3020 0.0020
8 9 8 -0.3079 -0.0068
8 9 9 -0.1978 0.0091
8 9 10 -0.0803 0.0299
8 9 11 -0.0646 0.0323
8 9 12 0.0312 0.0196
8 9 13 0.3065 0.0065
8 9 14 0.4052 0.0031
8 10 0 0.1815 -0.0728
8 10 1 -0.3151 -0.0948
8 10 2 -0.2985 -0.0594
8 10 3 0.2644 -0.0107
8 10 4 0.5961 0.0031
8 10 5 0.4069 0.0013
8 10 6 0.0955 0.0127
8 10 7 -0.1191 0.0168
8 10 8 -0.2606 -0.0010
8 10 9 -0.1537 -0.0074
8 10 10 0.1977 0.0150
8 10 11 0.3073 0.0350
8 11 0 0.4801 -0.0095
8 11 1 0.6760 -0.0729
8 11 2 0.4526 -0.0767
8 11 3 0.2509 -0.0294
8 11 4 0.1866 -0.0031
8 11 5 0.1054 -0.0171
8 11 6 0.0895 -0.0176
8 11 7 0.1517 0.0107
8 11 8 0.0244 0.0184
9 -9 1 -0.0665 -0.1045
9 -9 2 -0.3637 -0.0566
9 -9 3 -0.4175 0.0156
9 -9 4 -0.2695 0.0581
9 -9 5 0.0606 0.0334
9 -8 0 0.7123 -0.0490
9 -8 1 0.4694 -0.0642
9 -8 2 -0.0298 -0.0722
9 -8 3 -0.3234 -0.0581
9 -8 4 -0.3653 -0.0124
9 -8 5 -0.2975 0.0226
9 -8 6 -0.1662 0.0122
9 -8 7 0.0024 -0.0081
9 -8 8 0.0986 0.0006
9 -8 9 0.0543 0.0107
9 -7 0 0.3530 0.0153
9 -7 1 0.5892 -0.0088
9 -7 2 0.2251 -0.0307
9 -7 3 -0.2706 -0.0588
9 -7 4 -0.4147 -0.0634
9 -7 5 -0.2580 -0.0267
9 -7 6 -0.1091 0.0118
9 -7 7 -0.0602 0.0165
9 -7 8 -0.0117 0.0071
9 -7 9 0.0780 0.0025
9 -7 10 0.1720 -0.0130
9 -7 11 0.2268 -0.0306
9 -7 12 0.1714 -0.0116
9 -6 0 0.3111 0.0776
9 -6 1 0.5206 0.0387
9 -6 2 0.3541 0.0037
9 -6 3 -0.1415 -0.0265
9 -6 4 -0.5659 -0.0560
9 -6 5 -0.6158 -0.0611
9 -6 6 -0.3774 -0.0285
9 -6 7 -0.0876 0.0112
9 -6 8 0.1058 0.0255
9 -6 9 0.1396 0.0157
9 -6 10 0.0940 -0.0078
9 -6 11 0.1926 -0.0340
9 -6 12 0.4479 -0.0334
9 -6 13 0.4968 0.0067
9 -6 14 0.1318 0.0393
9 -5 0 0.7373 0.0914
9 -5 1 0.6652 0.0893
9 -5 2 0.3428 0.0543
9 -5 3 0.0374 0.0180
9 -5 4 -0.1869 -0.0098
9 -5 5 -0.3726 -0.0359
9 -5 6 -0.5293 -0.0475
9 -5 7 -0.5145 -0.0261
9 -5 8 -0.1868 0.0146
9 -5 9 0.2109 0.0368
9 -5 10 0.2184 0.0202
9 -5 11 -0.0883 -0.0188
9 -5 12 -0.0822 -0.0410
9 -5 13 0.3768 -0.0219
9 -5 14 0.6129 0.0176
9 -5 15 0.2621 0.0343
9 -4 0 0.8612 -0.0108
9 -4 1 1.0106 0.0460
9 -4 2 0.4653 0.0761
9 -4 3 -0.1041 0.0652
9 -4 4 -0.2187 0.0408
9 -4 5 -0.0194 0.0180
9 -4 6 0.0037 -0.0114
9 -4 7 -0.3189 -0.0351
9 -4 8 -0.5096 -0.0216
9 -4 9 -0.1221 0.0228
9 -4 10 0.4078 0.0463
9 -4 11 0.3026 0.0203
9 -4 12 -0.2388 -0.0199
9 -4 13 -0.2629 -0.0264
9 -4 14 0.3231 -0.0032
9 -4 15 0.5523 0.0142
9 -4 16 0.0861 0.0227
9 -3 0 0.2352 -0.1087
9 -3 1 0.8495 -0.0775
9 -3 2 0.7711 -0.0034
9 -3 3 0.2188 0.0513
9 -3 4 -0.2213 0.0585
9 -3 5 -0.2215 0.0435
9 -3 6 0.0121 0.0234
9 -3 7 -0.0150 -0.0085
9 -3 8 -0.3974 -0.0345
9 -3 9 -0.5644 -0.0195
9 -3 10 -0.1316 0.0236
9 -3 11 0.3285 0.0381
9 -3 12 0.1260 0.0097
9 -3 13 -0.2965 -0.0141
9 -3 14 -0.0215 -0.0088
9 -3 15 0.6787 -0.0072
9 -3 16 0.6480 -0.0215
9 -2 0 -0.2834 -0.0960
9 -2 1 0.1399 -0.1291
9 -2 2 0.4378 -0.1004
9 -2 3 0.4480 -0.0300
9 -2 4 0.3004 0.0230
9 -2 5 0.1373 0.0354
9 -2 6 0.0488 0.0275
9 -2 7 0.0021 0.0106
9 -2 8 -0.1704 -0.0178
9 -2 9 -0.4469 -0.0351
9 -2 10 -0.4932 -0.0150
9 -2 11 -0.2245 0.0194
9 -2 12 -0.1128 0.0240
9 -2 13 -0.4072 0.0061
9 -2 14 -0.5052 0.0014
9 -2 15 0.1356 -0.0021
9 -2 16 0.8704 -0.0360
9 -2 17 0.6559 -0.0673
9 -1 0 -0.2630 -0.0201
9 -1 1 -0.2537 -0.0771
9 -1 2 -0.0240 -0.1075
9 -1 3 0.1716 -0.0911
9 -1 4 0.3169 -0.0444
9 -1 5 0.4010 -0.0036
9 -1 6 0.3331 0.0159
9 -1 7 0.1246 0.0183
9 -1 8 -0.0987 0.0034
9 -1 9 -0.2284 -0.0216
9 -1 10 -0.1911 -0.0283
9 -1 11 0.0025 -0.0045
9 -1 12 0.1249 0.0194
9 -1 13 -0.0967 0.0204
9 -1 14 -0.5234 0.0182
9 -1 15 -0.6190 0.0226
9 -1 16 -0.1808 0.0019
9 -1 17 0.2497 -0.0457
9 0 0 -0.0423 0.0763
9 0 1 -0.5220 0.0164
9 0 2 -0.4221 -0.0382
9 0 3 0.0325 -0.0704
9 0 4 0.4043 -0.0736
9 0 5 0.4950 -0.0524
9 0 6 0.3687 -0.0190
9 0 7 0.1365 0.0120
9 0 8 -0.1733 0.0224
9 0 9 -0.4902 0.0032
9 0 10 -0.5694 -0.0233
9 0 11 -0.2223 -0.0224
9 0 12 0.3425 0.0023
9 0 13 0.6686 0.0163
9 0 14 0.5511 0.0150
9 0 15 0.1752 0.0207
9 0 16 -0.1962 0.0215
9 0 17 -0.4620 -0.0097
9 1 0 0.6880 0.1289
9 1 1 -0.1806 0.0964
9 1 2 -0.8901 0.0423
9 1 3 -0.7171 -0.0048
9 1 4 0.1017 -0.0356
9 1 5 0.7372 -0.0511
9 1 6 0.7538 -0.0472
9 1 7 0.4560 -0.0189
9 1 8 0.2139 0.0185
9 1 9 -0.0972 0.0296
9 1 10 -0.6298 0.0010
9 1 11 -0.9967 -0.0292
9 1 12 -0.7394 -0.0218
9 1 13 -0.0382 0.0044
9 1 14 0.5703 0.0116
9 1 15 0.8557 0.0080
9 1 16 0.8241 0.0121
9 1 17 0.4038 -0.0024
9 2 0 0.9351 0.0656
9 2 1 0.9752 0.0955
9 2 2 0.0528 0.0848
9 2 3 -0.8719 0.0494
9 2 4 -0.8637 0.0155
9 2 5 -0.0952 -0.0081
9 2 6 0.5207 -0.0268
9 2 7 0.5979 -0.0339
9 2 8 0.5983 -0.0121
9 2 9 0.7988 0.0260
9 2 10 0.7197 0.0331
9 2 11 0.0266 -0.0050
9 2 12 -0.7217 -0.0363
9 2 13 -0.8295 -0.0214
9 2 14 -0.3795 0.0060
9 2 15 0.1462 0.0085
9 2 16 0.5530 0.0092
9 2 17 0.7495 0.0212
9 3 0 -0.2455 -0.0495
9 3 1 0.6983 -0.0030
9 3 2 1.0142 0.0478
9 3 3 0.4240 0.0667
9 3 4 -0.3623 0.0496
9 3 5 -0.5838 0.0244
9 3 6 -0.2967 0.0074
9 3 7 -0.0455 -0.0105
9 3 8 0.0772 -0.0239
9 3 9 0.4694 -0.0064
9 3 10 1.1070 0.0312
9 3 11 1.3198 0.0345
9 3 12 0.7871 -0.0075
9 3 13 0.0953 -0.0334
9 3 14 -0.1042 -0.0140
9 3 15 0.1044 0.0006
9 3 16 0.3210 -0.0123
9 3 17 0.4425 0.0002
9 4 0 -0.8973 -0.0919
9 4 1 -0.5471 -0.0993
9 4 2 0.1166 -0.0554
9 4 3 0.4674 0.0134
9 4 4 0.3438 0.0501
9 4 5 0.0487 0.0398
9 4 6 -0.1342 0.0188
9 4 7 -0.2145 0.0090
9 4 8 -0.3022 -0.0055
9 4 9 -0.2891 -0.0212
9 4 10 0.0604 -0.0056
9 4 11 0.6473 0.0311
9 4 12 0.9804 0.0328
9 4 13 0.8048 -0.0033
9 4 14 0.4769 -0.0144
9 4 15 0.4368 0.0072
9 4 16 0.6229 -0.0034
9 5 0 -0.3303 -0.0446
9 5 1 -0.4870 -0.0902
9 5 2 -0.2852 -0.1093
9 5 3 -0.1075 -0.0727
9 5 4 -0.0701 -0.0074
9 5 5 -0.0042 0.0268
9 5 6 0.1062 0.0177
9 5 7 0.1054 0.0053
9 5 8 -0.0449 0.0049
9 5 9 -0.2565 -0.0076
9 5 10 -0.4171 -0.0260
9 5 11 -0.3561 -0.0121
9 5 12 0.0044 0.0217
9 5 13 0.3879 0.0194
9 5 14 0.4184 -0.0110
9 5 15 0.1716 -0.0050
9 5 16 0.0710 0.0273
9 6 0 -0.0631 0.0223
9 6 1 -0.2546 -0.0158
9 6 2 0.0616 -0.0586
9 6 3 0.3856 -0.0844
9 6 4 0.3048 -0.0641
9 6 5 0.0946 -0.0169
9 6 6 0.1479 0.0075
9 6 7 0.3294 0.0024
9 6 8 0.3122 0.0006
9 6 9 0.0900 0.0043
9 6 10 -0.1872 -0.0119
9 6 11 -0.4352 -0.0315
9 6 12 -0.4733 -0.0137
9 6 13 -0.1475 0.0183
9 6 14 0.2392 0.0028
9 7 0 -0.1962 0.0773
9 7 1 -0.5346 0.0422
9 7 2 -0.3709 0.0126
9 7 3 0.1684 -0.0255
9 7 4 0.5063 -0.0550
9 7 5 0.4536 -0.0455
9 7 6 0.3930 -0.0121
9 7 7 0.5740 0.0045
9 7 8 0.7412 0.0020
9 7 9 0.6245 0.0046
9 7 10 0.3225 0.0053
9 7 11 0.0337 -0.0144
9 7 12 -0.1626 -0.0258
9 7 13 -0.1724 0.0076
9 8 0 -0.2799 0.0959
9 8 1 -0.4680 0.0727
9 8 2 -0.4108 0.0504
9 8 3 -0.2161 0.0291
9 8 4 -0.1329 -0.0068
9 8 5 -0.2038 -0.0333
9 8 6 -0.2205 -0.0245
9 8 7 0.0065 -0.0015
9 8 8 0.3975 0.0044
9 8 9 0.6689 0.0007
9 8 10 0.6541 0.0050
9 8 11 0.4731 0.0038
9 9 0 -0.0277 0.0314
9 9 1 -0.2392 0.0473
9 9 2 -0.0081 0.0458
9 9 3 0.3336 0.0504
9 9 4 0.1925 0.0379
9 9 5 -0.3739 0.0044
9 9 6 -0.7913 -0.0147
9 9 7 -0.7807 -0.0066
9 9 8 -0.4986 0.0019
10 -6 0 -0.3413 0.0334
10 -6 1 0.3033 -0.0229
10 -6 2 0.7114 -0.0770
10 -6 3 0.5956 -0.0913
10 -6 4 0.0927 -0.0698
10 -6 5 -0.4187 -0.0308
10 -6 6 -0.7119 0.0161
10 -5 0 -0.2472 0.0893
10 -5 1 0.0722 0.0643
10 -5 2 0.2268 0.0065
10 -5 3 0.3918 -0.0527
10 -5 4 0.5718 -0.0705
10 -5 5 0.5161 -0.0519
10 -5 6 0.0058 -0.0245
10 -5 7 -0.7825 0.0038
10 -5 8 -1.2530 0.0240
10 -5 9 -0.9911 0.0125
10 -4 0 -0.1420 0.0887
10 -4 1 0.1735 0.0881
10 -4 2 0.1024 0.0763
10 -4 3 -0.1307 0.0316
10 -4 4 -0.0030 -0.0177
10 -4 5 0.5210 -0.0295
10 -4 6 0.8318 -0.0187
10 -4 7 0.3292 -0.0184
10 -4 8 -0.7314 -0.0146
10 -4 9 -1.3163 0.0139
10 -4 10 -0.8800 0.0310
10 -4 11 -0.1621 -0.0107
10 -3 0 0.0678 0.0266
10 -3 1 0.1379 0.0464
10 -3 2 0.1489 0.0715
10 -3 3 -0.0264 0.0793
10 -3 4 -0.1345 0.0419
10 -3 5 0.1152 -0.0018
10 -3 6 0.6277 -0.0066
10 -3 7 0.8450 0.0006
10 -3 8 0.2670 -0.0168
10 -3 9 -0.7541 -0.0256
10 -3 10 -1.1859 0.0108
10 -3 11 -0.6963 0.0410
10 -3 12 -0.2218 -0.0029
10 -2 0 0.3954 -0.0682
10 -2 1 0.2140 -0.0391
10 -2 2 -0.0436 0.0006
10 -2 3 -0.1924 0.0532
10 -2 4 -0.0814 0.0706
10 -2 5 0.2212 0.0304
10 -2 6 0.5340 -0.0124
10 -2 7 0.7619 -0.0113
10 -2 8 0.7521 0.0001
10 -2 9 0.3083 -0.0141
10 -2 10 -0.3326 -0.0202
10 -2 11 -0.5716 0.0103
10 -2 12 -0.3853 0.0294
10 -2 13 -0.4919 -0.0038
10 -1 0 0.2118 -0.0728
10 -1 1 0.1795 -0.0827
10 -1 2 -0.0779 -0.0728
10 -1 3 -0.3769 -0.0256
10 -1 4 -0.3669 0.0365
10 -1 5 0.0305 0.0552
10 -1 6 0.4173 0.0173
10 -1 7 0.4566 -0.0223
10 -1 8 0.3003 -0.0245
10 -1 9 0.2315 -0.0120
10 -1 10 0.2712 -0.0084
10 -1 11 0.3603 -0.0013
10 -1 12 0.4775 0.0077
10 -1 13 0.3806 -0.0069
10 0 0 0.2202 0.0012
10 0 1 0.0111 -0.0395
10 0 2 -0.3020 -0.0793
10 0 3 -0.5033 -0.0839
10 0 4 -0.4151 -0.0395
10 0 5 -0.0016 0.0189
10 0 6 0.4479 0.0413
10 0 7 0.4957 0.0198
10 0 8 0.0412 -0.0123
10 0 9 -0.5337 -0.0292
10 0 10 -0.7369 -0.0260
10 0 11 -0.3745 -0.0010
10 0 12 0.3336 0.0282
10 0 13 0.8978 0.0184
10 1 0 0.4686 0.0692
10 1 1 0.4971 0.0363
10 1 2 -0.0133 -0.0237
10 1 3 -0.6303 -0.0769
10 1 4 -0.7447 -0.0834
10 1 5 -0.2162 -0.0449
10 1 6 0.4990 -0.0004
10 1 7 0.8613 0.0223
10 1 8 0.7039 0.0234
10 1 9 0.1443 0.0054
10 1 10 -0.6018 -0.0281
10 1 11 -1.1366 -0.0439
10 1 12 -1.0284 -0.0055
10 1 13 -0.3425 0.0531
10 2 0 -0.2359 0.1084
10 2 1 0.2973 0.0996
10 2 2 0.6157 0.0616
10 2 3 0.2052 -0.0049
10 2 4 -0.4531 -0.0566
10 2 5 -0.5179 -0.0577
10 2 6 0.0580 -0.0292
10 2 7 0.5860 -0.0109
10 2 8 0.7156 -0.0011
10 2 9 0.6995 0.0175
10 2 10 0.6059 0.0200
10 2 11 0.1525 -0.0227
10 2 12 -0.5235 -0.0636
10 2 13 -0.8052 -0.0303
10 3 0 -0.5613 0.0637
10 3 1 -0.8675 0.0825
10 3 2 -0.3161 0.0941
10 3 3 0.2975 0.0740
10 3 4 0.2850 0.0160
10 3 5 0.0264 -0.0293
10 3 6 0.1826 -0.0226
10 3 7 0.5499 0.0010
10 3 8 0.5024 -0.0049
10 3 9 0.1672 -0.0146
10 3 10 0.1853 0.0130
10 3 11 0.5248 0.0374
10 3 12 0.5492 -0.0026
10 3 13 0.1633 -0.0606
10 4 0 0.2363 -0.0240
10 4 1 -0.6129 0.0004
10 4 2 -1.0148 0.0273
10 4 3 -0.7228 0.0638
10 4 4 -0.3010 0.0648
10 4 5 -0.0869 0.0121
10 4 6 0.2386 -0.0319
10 4 7 0.8219 -0.0147
10 4 8 1.0826 0.0178
10 4 9 0.5510 0.0039
10 4 10 -0.2516 -0.0204
10 4 11 -0.4662 0.0072
10 4 12 -0.0762 0.0446
10 5 0 0.1392 -0.0628
10 5 1 -0.0381 -0.0378
10 5 2 -0.1930 -0.0284
10 5 3 -0.2095 -0.0045
10 5 4 -0.2747 0.0417
10 5 5 -0.4336 0.0522
10 5 6 -0.3374 -0.0014
10 5 7 0.2829 -0.0485
10 5 8 1.0439 -0.0249
10 5 9 1.1743 0.0180
10 5 10 0.4417 0.0058
10 6 0 -0.4682 -0.0633
10 6 1 -0.8208 -0.0493
10 6 2 -0.5700 -0.0331
10 6 3 0.1921 -0.0363
10 6 4 0.6927 -0.0206
10 6 5 0.4842 0.0302
10 6 6 0.0412 0.0531
10 6 7 0.0953 0.0069
10 6 8 0.6851 -0.0416
0 0 0 0.0 0.0
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn Mn1 0.35314(5) 0.65406(3) 0.22302(2) 0.03955(12) Uani d 1 . .
Cl Cl1A 0.3891(5) 0.7046(2) 0.11458(10) 0.0598(4) Uani d 0.680(8) A 1
Cl Cl1B 0.3379(8) 0.7186(4) 0.1215(2) 0.0598(4) Uani d 0.320(8) A 2
O O1 0.0739(3) 0.8996(2) 0.25271(12) 0.0689(7) Uani d 1 . .
H H1A 0.101(5) 0.9574(15) 0.243(2) 0.103 Uiso d 1 . .
H H1B 0.072(6) 0.866(3) 0.2203(14) 0.103 Uiso d 1 . .
N N1 0.3023(2) 0.49080(16) 0.20012(10) 0.0365(5) Uani d 1 . .
C C1 0.1824(3) 0.4612(2) 0.17034(12) 0.0383(5) Uani d 1 . .
Mn Mn2 0.17320(4) 0.84639(3) 0.33759(2) 0.03688(12) Uani d 1 . .
Cl Cl2 0.44135(8) 0.81104(5) 0.26973(3) 0.04346(16) Uani d 1 . .
N N2 -0.1917(3) 0.3857(2) 0.07467(15) 0.0666(8) Uani d 1 . .
C C2 0.0623(3) 0.5316(2) 0.16218(14) 0.0482(7) Uani d 1 . .
H H2 0.066162 0.596571 0.177875 0.058 Uiso calc 1 . .
Cl Cl3 0.12894(9) 0.66307(6) 0.30488(4) 0.0539(2) Uani d 1 . .
N N3 0.5448(2) 0.55925(16) 0.25097(10) 0.0388(5) Uani d 1 . .
C C3 -0.0584(3) 0.5064(2) 0.13192(14) 0.0506(7) Uani d 1 . .
H H3 -0.135308 0.554530 0.127541 0.061 Uiso calc 1 . .
Cl Cl4 0.25143(9) 1.01982(6) 0.35077(4) 0.05338(19) Uani d 1 . .
N N4 0.1805(2) 0.79905(15) 0.44166(9) 0.0314(4) Uani d 1 . .
C C4 -0.0703(3) 0.4089(2) 0.10692(13) 0.0475(7) Uani d 1 . .
N N5 0.6580(3) 0.5855(2) 0.53537(11) 0.0541(6) Uani d 1 . .
C C5 0.0438(3) 0.3380(2) 0.11605(13) 0.0461(6) Uani d 1 . .
H H5 0.035832 0.272545 0.101729 0.055 Uiso calc 1 . .
N N6 -0.0657(2) 0.86758(16) 0.39068(10) 0.0374(5) Uani d 1 . .
C C6 0.1720(3) 0.36243(19) 0.14655(12) 0.0379(5) Uani d 1 . .
C C7 0.2938(3) 0.29213(19) 0.15545(12) 0.0391(6) Uani d 1 . .
C C8 0.4082(3) 0.32372(19) 0.18789(12) 0.0392(6) Uani d 1 . .
H H8 0.485393 0.278036 0.196120 0.047 Uiso calc 1 . .
C C9 0.4120(3) 0.42339(19) 0.20908(11) 0.0360(5) Uani d 1 . .
C C10 -0.3167(4) 0.4582(3) 0.06752(15) 0.0582(8) Uani d 1 . .
H H10A -0.338472 0.496987 0.105847 0.070 Uiso calc 1 . .
H H10B -0.408843 0.421213 0.062418 0.070 Uiso calc 1 . .
C C11 -0.2811(5) 0.5301(3) 0.01241(18) 0.0830(12) Uani d 1 . .
H H11A -0.260119 0.492405 -0.025818 0.125 Uiso calc 1 . .
H H11B -0.192547 0.569133 0.017930 0.125 Uiso calc 1 . .
H H11C -0.368005 0.574673 0.009902 0.125 Uiso calc 1 . .
C C12 -0.1760(5) 0.2956(3) 0.0310(2) 0.0854(12) Uani d 1 . .
H H12A -0.225658 0.311567 -0.006007 0.103 Uiso calc 1 . .
H H12B -0.067625 0.281812 0.017003 0.103 Uiso calc 1 . .
C C13 -0.2449(7) 0.2072(4) 0.0624(3) 0.128(2) Uani d 1 . .
H H13A -0.199280 0.193234 0.100073 0.192 Uiso calc 1 . .
H H13B -0.227740 0.150391 0.034807 0.192 Uiso calc 1 . .
H H13C -0.353785 0.218854 0.073176 0.192 Uiso calc 1 . .
C C14 0.3028(3) 0.1878(2) 0.12996(13) 0.0426(6) Uani d 1 . .
C C15 0.3031(4) 0.1708(2) 0.06598(16) 0.0604(8) Uani d 1 . .
H H15 0.287552 0.224799 0.038894 0.073 Uiso calc 1 . .
C C16 0.3263(5) 0.0746(3) 0.04233(19) 0.0793(12) Uani d 1 . .
H H16 0.325846 0.064160 -0.000539 0.095 Uiso calc 1 . .
C C17 0.3502(5) -0.0066(3) 0.0820(2) 0.0773(11) Uani d 1 . .
H H17 0.365477 -0.071499 0.065966 0.093 Uiso calc 1 . .
C C18 0.3512(4) 0.0093(2) 0.14495(19) 0.0652(9) Uani d 1 . .
H H18 0.368046 -0.044899 0.171690 0.078 Uiso calc 1 . .
C C19 0.3273(3) 0.1054(2) 0.16911(15) 0.0509(7) Uani d 1 . .
H H19 0.327561 0.115159 0.212065 0.061 Uiso calc 1 . .
C C20 0.5421(3) 0.45903(19) 0.24069(11) 0.0351(5) Uani d 1 . .
C C21 0.6551(3) 0.3940(2) 0.25902(14) 0.0480(7) Uani d 1 . .
H H21 0.651441 0.324875 0.252079 0.058 Uiso calc 1 . .
C C22 0.7730(3) 0.4332(3) 0.28766(16) 0.0555(8) Uani d 1 . .
H H22 0.849573 0.390617 0.300053 0.067 Uiso calc 1 . .
C C23 0.7765(3) 0.5349(2) 0.29771(15) 0.0519(7) Uani d 1 . .
H H23 0.855142 0.562503 0.316873 0.062 Uiso calc 1 . .
C C24 0.6613(3) 0.5953(2) 0.27886(14) 0.0470(6) Uani d 1 . .
H H24 0.663814 0.664509 0.285689 0.056 Uiso calc 1 . .
C C25 0.3019(3) 0.75430(18) 0.46657(11) 0.0312(5) Uani d 1 . .
C C26 0.4121(3) 0.6987(2) 0.42594(12) 0.0388(6) Uani d 1 . .
H H26 0.404769 0.697817 0.382954 0.047 Uiso calc 1 . .
C C27 0.5282(3) 0.6468(2) 0.44870(12) 0.0435(6) Uani d 1 . .
H H27 0.599206 0.611244 0.420730 0.052 Uiso calc 1 . .
C C28 0.5450(3) 0.6448(2) 0.51415(12) 0.0402(6) Uani d 1 . .
C C29 0.4400(3) 0.70200(19) 0.55394(11) 0.0361(5) Uani d 1 . .
H H29 0.450440 0.703967 0.596623 0.043 Uiso calc 1 . .
C C30 0.3186(3) 0.75706(17) 0.53179(11) 0.0314(5) Uani d 1 . .
C C31 0.2053(3) 0.81444(18) 0.57144(11) 0.0313(5) Uani d 1 . .
C C32 0.0798(3) 0.85298(18) 0.54550(11) 0.0336(5) Uani d 1 . .
H H32 0.001934 0.887326 0.570944 0.040 Uiso calc 1 . .
C C33 0.0682(3) 0.84097(17) 0.48098(11) 0.0318(5) Uani d 1 . .
C C34A 0.7695(5) 0.5291(3) 0.49221(17) 0.0598(4) Uani d 0.878(4) B 1
H H34A 0.716880 0.495813 0.461332 0.072 Uiso calc 0.878(4) B 1
H H34B 0.819456 0.477394 0.515525 0.072 Uiso calc 0.878(4) B 1
C C35A 0.8880(5) 0.5987(3) 0.45924(17) 0.0598(4) Uani d 0.878(4) B 1
H H35A 0.837950 0.651735 0.437884 0.090 Uiso calc 0.878(4) B 1
H H35B 0.957178 0.561486 0.429056 0.090 Uiso calc 0.878(4) B 1
H H35C 0.945156 0.627778 0.489612 0.090 Uiso calc 0.878(4) B 1
C C34B 0.8079(18) 0.5859(16) 0.4945(10) 0.0598(4) Uani d 0.122(4) B 2
H H34C 0.890775 0.589382 0.520309 0.072 Uiso calc 0.122(4) B 2
H H34D 0.813426 0.644931 0.466687 0.072 Uiso calc 0.122(4) B 2
C C35B 0.826(3) 0.4903(17) 0.4557(9) 0.0598(4) Uani d 0.122(4) B 2
H H35D 0.828382 0.432266 0.483290 0.090 Uiso calc 0.122(4) B 2
H H35E 0.920930 0.492781 0.427229 0.090 Uiso calc 0.122(4) B 2
H H35F 0.741117 0.485305 0.431911 0.090 Uiso calc 0.122(4) B 2
C C36 0.6734(4) 0.5767(2) 0.60222(14) 0.0530(7) Uani d 1 . .
H H36A 0.722257 0.511940 0.609811 0.064 Uiso calc 1 . .
H H36B 0.571034 0.576515 0.626112 0.064 Uiso calc 1 . .
C C37 0.7654(5) 0.6594(3) 0.62720(18) 0.0799(11) Uani d 1 . .
H H37A 0.863950 0.664467 0.601628 0.120 Uiso calc 1 . .
H H37B 0.779985 0.643394 0.670001 0.120 Uiso calc 1 . .
H H37C 0.710372 0.722741 0.625797 0.120 Uiso calc 1 . .
C C38 0.2191(3) 0.83535(18) 0.63866(11) 0.0345(5) Uani d 1 . .
C C39 0.3567(3) 0.8713(2) 0.65593(12) 0.0405(6) Uani d 1 . .
H H39 0.443295 0.876552 0.625739 0.049 Uiso calc 1 . .
C C40 0.3653(4) 0.8991(2) 0.71739(14) 0.0514(7) Uani d 1 . .
H H40 0.456951 0.924070 0.728097 0.062 Uiso calc 1 . .
C C41 0.2390(4) 0.8900(3) 0.76260(14) 0.0613(9) Uani d 1 . .
H H41 0.245125 0.908451 0.803944 0.074 Uiso calc 1 . .
C C42 0.1030(4) 0.8535(3) 0.74660(14) 0.0589(8) Uani d 1 . .
H H42 0.017851 0.846313 0.777370 0.071 Uiso calc 1 . .
C C43 0.0927(3) 0.8274(2) 0.68500(13) 0.0456(6) Uani d 1 . .
H H43 -0.000234 0.804239 0.674505 0.055 Uiso calc 1 . .
C C44 -0.0744(3) 0.87005(18) 0.45391(12) 0.0338(5) Uani d 1 . .
C C45 -0.2125(3) 0.8899(2) 0.49184(13) 0.0416(6) Uani d 1 . .
H H45 -0.215800 0.893448 0.535407 0.050 Uiso calc 1 . .
C C46 -0.3456(3) 0.9044(2) 0.46411(15) 0.0480(7) Uani d 1 . .
H H46 -0.439540 0.916770 0.488922 0.058 Uiso calc 1 . .
C C47 -0.3376(3) 0.9002(2) 0.39932(15) 0.0495(7) Uani d 1 . .
H H47 -0.425572 0.909121 0.379625 0.059 Uiso calc 1 . .
C C48 -0.1953(3) 0.8826(2) 0.36457(14) 0.0486(7) Uani d 1 . .
H H48 -0.189055 0.880983 0.320833 0.058 Uiso calc 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Mn1 0.0468(2) 0.0371(2) 0.0362(2) 0.00307(17) -0.01036(17) -0.00673(16)
Cl1A 0.0741(13) 0.0631(8) 0.0429(6) 0.0085(8) -0.0122(7) 0.0016(5)
Cl1B 0.0741(13) 0.0631(8) 0.0429(6) 0.0085(8) -0.0122(7) 0.0016(5)
O1 0.0712(16) 0.0835(19) 0.0555(14) 0.0005(14) -0.0230(12) 0.0105(13)
N1 0.0404(11) 0.0364(11) 0.0340(10) 0.0031(9) -0.0089(9) -0.0066(8)
C1 0.0423(14) 0.0410(14) 0.0331(12) 0.0003(11) -0.0100(10) -0.0046(10)
Mn2 0.0388(2) 0.0400(2) 0.0325(2) 0.00306(16) -0.00725(15) -0.00383(15)
Cl2 0.0467(4) 0.0396(3) 0.0439(3) -0.0031(3) -0.0039(3) -0.0069(3)
N2 0.0637(17) 0.0703(19) 0.0751(19) 0.0021(14) -0.0430(15) -0.0104(14)
C2 0.0512(16) 0.0470(16) 0.0492(16) 0.0089(13) -0.0165(13) -0.0126(13)
Cl3 0.0507(4) 0.0526(4) 0.0563(4) -0.0139(3) 0.0052(3) -0.0198(3)
N3 0.0409(12) 0.0381(12) 0.0386(11) -0.0021(9) -0.0085(9) -0.0060(9)
C3 0.0471(16) 0.0583(18) 0.0496(16) 0.0115(13) -0.0185(13) -0.0098(13)
Cl4 0.0548(4) 0.0441(4) 0.0592(4) -0.0025(3) 0.0015(3) -0.0111(3)
N4 0.0322(10) 0.0324(10) 0.0304(10) 0.0026(8) -0.0067(8) -0.0021(8)
C4 0.0497(16) 0.0528(17) 0.0427(15) -0.0033(13) -0.0154(12) -0.0023(12)
N5 0.0552(15) 0.0649(16) 0.0421(13) 0.0296(12) -0.0104(11) -0.0019(11)
C5 0.0550(17) 0.0411(15) 0.0457(15) -0.0044(12) -0.0185(13) -0.0030(12)
N6 0.0354(11) 0.0375(11) 0.0412(12) 0.0032(9) -0.0121(9) -0.0008(9)
C6 0.0451(14) 0.0363(13) 0.0331(12) -0.0010(11) -0.0083(10) -0.0004(10)
C7 0.0478(15) 0.0351(13) 0.0354(13) -0.0021(11) -0.0089(11) 0.0007(10)
C8 0.0441(14) 0.0345(13) 0.0405(13) 0.0018(11) -0.0110(11) 0.0000(10)
C9 0.0411(13) 0.0367(13) 0.0308(12) -0.0019(10) -0.0068(10) -0.0013(10)
C10 0.0467(17) 0.077(2) 0.0538(18) -0.0056(15) -0.0180(14) 0.0053(16)
C11 0.088(3) 0.102(3) 0.060(2) -0.006(2) -0.014(2) 0.018(2)
C12 0.088(3) 0.093(3) 0.087(3) -0.010(2) -0.054(2) -0.003(2)
C13 0.131(5) 0.113(4) 0.147(5) -0.035(4) -0.039(4) 0.000(4)
C14 0.0468(15) 0.0362(14) 0.0470(15) -0.0014(11) -0.0146(12) -0.0023(11)
C15 0.089(2) 0.0436(17) 0.0519(17) 0.0053(16) -0.0220(16) -0.0061(13)
C16 0.121(3) 0.057(2) 0.065(2) 0.010(2) -0.030(2) -0.0248(18)
C17 0.099(3) 0.0407(18) 0.095(3) 0.0075(18) -0.019(2) -0.0166(18)
C18 0.071(2) 0.0390(17) 0.087(3) 0.0017(15) -0.0154(19) 0.0088(16)
C19 0.0550(17) 0.0434(16) 0.0563(17) -0.0001(13) -0.0156(14) 0.0044(13)
C20 0.0344(12) 0.0385(13) 0.0320(12) -0.0027(10) -0.0028(9) -0.0015(10)
C21 0.0484(16) 0.0419(15) 0.0567(17) 0.0026(12) -0.0178(13) -0.0021(13)
C22 0.0441(16) 0.0583(19) 0.068(2) 0.0048(14) -0.0215(14) -0.0008(15)
C23 0.0396(15) 0.0601(19) 0.0588(18) -0.0070(13) -0.0156(13) -0.0073(14)
C24 0.0423(15) 0.0476(16) 0.0530(16) -0.0033(12) -0.0116(12) -0.0087(13)
C25 0.0295(11) 0.0319(12) 0.0323(12) 0.0025(9) -0.0050(9) -0.0002(9)
C26 0.0406(14) 0.0460(15) 0.0296(12) 0.0077(11) -0.0052(10) -0.0033(10)
C27 0.0388(14) 0.0531(16) 0.0383(14) 0.0148(12) -0.0051(11) -0.0078(12)
C28 0.0374(13) 0.0424(15) 0.0410(14) 0.0091(11) -0.0078(11) -0.0003(11)
C29 0.0380(13) 0.0403(14) 0.0303(12) 0.0075(10) -0.0069(10) -0.0001(10)
C30 0.0311(11) 0.0303(12) 0.0329(12) 0.0011(9) -0.0045(9) 0.0002(9)
C31 0.0313(12) 0.0308(12) 0.0317(11) -0.0003(9) -0.0039(9) -0.0013(9)
C32 0.0315(12) 0.0345(13) 0.0344(12) 0.0051(10) -0.0031(9) -0.0053(10)
C33 0.0314(12) 0.0298(12) 0.0346(12) 0.0024(9) -0.0061(9) -0.0012(9)
C34A 0.0741(13) 0.0631(8) 0.0429(6) 0.0085(8) -0.0122(7) 0.0016(5)
C35A 0.0741(13) 0.0631(8) 0.0429(6) 0.0085(8) -0.0122(7) 0.0016(5)
C34B 0.0741(13) 0.0631(8) 0.0429(6) 0.0085(8) -0.0122(7) 0.0016(5)
C35B 0.0741(13) 0.0631(8) 0.0429(6) 0.0085(8) -0.0122(7) 0.0016(5)
C36 0.0552(17) 0.0551(18) 0.0505(17) 0.0177(14) -0.0166(13) 0.0058(13)
C37 0.083(3) 0.098(3) 0.061(2) -0.013(2) -0.0170(19) -0.004(2)
C38 0.0393(13) 0.0320(12) 0.0321(12) 0.0066(10) -0.0055(10) -0.0023(9)
C39 0.0430(14) 0.0402(14) 0.0391(13) 0.0027(11) -0.0088(11) -0.0007(11)
C40 0.0636(19) 0.0488(17) 0.0466(16) 0.0016(14) -0.0248(14) -0.0054(13)
C41 0.093(3) 0.0584(19) 0.0349(15) 0.0158(18) -0.0183(16) -0.0083(13)
C42 0.064(2) 0.070(2) 0.0378(15) 0.0162(16) 0.0062(14) -0.0025(14)
C43 0.0440(15) 0.0521(17) 0.0399(14) 0.0035(12) -0.0023(11) -0.0013(12)
C44 0.0326(12) 0.0291(12) 0.0407(13) 0.0011(9) -0.0089(10) -0.0025(10)
C45 0.0365(13) 0.0435(15) 0.0446(14) 0.0064(11) -0.0055(11) -0.0028(11)
C46 0.0317(13) 0.0477(16) 0.0632(18) 0.0058(11) -0.0037(12) 0.0046(13)
C47 0.0352(14) 0.0475(16) 0.069(2) 0.0007(12) -0.0213(13) 0.0081(14)
C48 0.0457(16) 0.0544(17) 0.0487(16) 0.0004(13) -0.0179(13) 0.0010(13)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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_
_diffrn_refln_index_h
_diffrn_refln_index_k
_diffrn_refln_index_l
0 0 -4
0 0 4
0 0 -4
0 0 4
0 0 -4
0 0 -4
0 0 4
0 0 -5
0 0 5
0 0 -5
0 0 -5
0 0 5
0 0 -5
0 0 5
0 0 -5
0 0 6
0 0 -6
0 0 -6
0 0 6
0 0 6
0 0 -6
0 0 -6
0 0 -7
0 0 7
0 0 -7
0 0 7
0 0 -7
0 0 -7
0 0 7
0 0 -8
0 0 8
0 0 -8
0 0 -8
0 0 -8
0 0 8
0 0 8
0 0 -8
0 0 -9
0 0 9
0 0 -9
0 0 -9
0 0 -9
0 0 9
0 0 -10
0 0 10
0 0 -10
0 0 -10
0 0 -10
0 0 10
0 0 -11
0 0 11
0 0 -11
0 0 -11
0 0 11
0 0 -11
0 0 -12
0 0 12
0 0 -12
0 0 -12
0 0 -12
0 0 12
0 0 -13
0 0 13
0 0 -13
0 0 -13
0 0 13
0 0 -13
0 0 -14
0 0 14
0 0 -14
0 0 -14
0 0 -14
0 0 14
0 0 -15
0 0 15
0 0 -15
0 0 -15
0 0 -15
0 0 15
0 0 -16
0 0 16
0 0 -16
0 0 -16
0 0 -16
0 0 16
0 0 -17
0 0 17
0 0 -17
0 0 -17
0 0 17
0 0 -17
0 0 18
0 0 -18
0 0 -18
0 0 -18
0 0 18
0 0 19
0 0 -19
0 0 -19
0 0 -19
0 0 19
0 0 20
0 0 -20
0 0 -20
0 0 20
0 0 -20
0 0 21
0 0 -21
0 0 -21
0 0 -21
0 0 21
0 0 22
0 0 -22
0 0 -22
0 0 22
0 0 -22
0 0 -23
0 0 23
0 0 -23
0 0 -23
0 0 23
0 0 -23
0 0 -24
0 0 24
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10 -4 -3
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10 -3 -9
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10 -3 -8
10 -3 -8
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10 -3 -7
10 -3 -7
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10 -2 -7
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10 -2 -2
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10 -2 3
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10 -2 4
10 -2 4
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10 -2 5
10 -2 5
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10 -2 6
10 -2 6
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10 -2 7
10 -2 7
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10 -1 -8
10 -1 -8
10 -1 -8
10 -1 -7
10 -1 -7
10 -1 -7
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10 -1 -6
10 -1 -6
10 -1 -6
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10 -1 -5
10 -1 -5
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10 -1 -4
10 -1 -4
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10 -1 -3
10 -1 -3
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10 -1 -2
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10 -1 4
10 -1 4
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10 -1 5
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10 -1 6
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10 -1 7
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11 -2 -3
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11 -2 -2
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11 -2 0
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11 -2 4
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11 -1 -7
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11 -1 -5
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11 -1 -3
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11 -1 -2
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11 -1 -1
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11 1 -6
11 1 -5
11 1 -4
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11 2 -6
11 2 -5
11 2 -4
11 2 -3
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11 3 -4
11 3 -3
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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
CL1Aa Mn1 Cl2 . . 99.12(6) ?
N1 Mn1 Cl1A . . 92.70(8) ?
CL1Bb Mn1 Cl2 . . 97.93(15) ?
CL1Aa Mn1 Cl3 . . 132.16(10) ?
N1 Mn1 Cl1B . . 95.38(16) ?
N1 Mn1 Cl2 . . 165.37(6) ?
N1 Mn1 Cl3 . . 92.21(6) ?
Cl3 Mn1 Cl2 . . 86.25(2) ?
N3 Mn1 Cl1A . . 113.64(12) ?
N3 Mn1 Cl1B . . 125.41(18) ?
N3 Mn1 N1 . . 73.33(8) ?
N3 Mn1 Cl2 . . 93.91(6) ?
N3 Mn1 Cl3 . . 113.33(6) ?
CL1Bb Mn1 Cl3 . . 120.46(18) ?
H1A O1 H1B . . 111(5) ?
C35Aa C34Aa H34A . . 109.6 ?
H34Aa C34Aa H34B . . 108.1 ?
Mn2 O1 H1A . . 110(4) ?
C35Aa C34Aa H34B . . 109.6 ?
C34Aa C35Aa H35A . . 109.5 ?
H35Aa C35Aa H35B . . 109.5 ?
C34Aa C35Aa H35B . . 109.5 ?
H35Ba C35Aa H35C . . 109.5 ?
H35Aa C35Aa H35C . . 109.5 ?
Mn2 O1 H1B . . 125(3) ?
C1 N1 Mn1 . . 125.31(17) ?
C9 N1 Mn1 . . 115.29(16) ?
C9 N1 C1 . . 118.7(2) ?
N1 C1 C2 . . 119.2(2) ?
N1 C1 C6 . . 123.0(2) ?
C6 C1 C2 . . 117.8(2) ?
O1 Mn2 Cl2 . . 91.02(8) ?
O1 Mn2 Cl3 . . 88.16(8) ?
O1 Mn2 Cl4 . . 87.81(8) ?
O1 Mn2 N4 . . 158.31(9) ?
O1 Mn2 N6 . . 86.49(9) ?
Cl3 Mn2 Cl2 . . 80.95(2) ?
Cl4 Mn2 Cl2 . . 89.05(3) ?
Cl4 Mn2 Cl3 . . 169.15(3) ?
N4 Mn2 Cl2 . . 110.53(5) ?
N4 Mn2 Cl3 . . 92.69(5) ?
N4 Mn2 Cl4 . . 94.77(5) ?
N6 Mn2 Cl2 . . 175.19(6) ?
N6 Mn2 Cl3 . . 94.86(6) ?
N6 Mn2 Cl4 . . 94.95(6) ?
N6 Mn2 N4 . . 71.83(7) ?
Mn1 Cl2 Mn2 . . 93.75(2) ?
C34Aa C35Aa H35C . . 109.5 ?
C35Bb C34Bb H34C . . 109.7 ?
H34Cb C34Bb H34D . . 108.2 ?
C35Bb C34Bb H34D . . 109.7 ?
C34Bb C35Bb H35D . . 109.5 ?
H35Db C35Bb H35E . . 109.5 ?
C34Bb C35Bb H35E . . 109.5 ?
H35Db C35Bb H35F . . 109.5 ?
C34Bb C35Bb H35F . . 109.5 ?
H35Eb C35Bb H35F . . 109.5 ?
C34Aa N5 C36 . . 116.7(2) ?
C4 N2 C10 . . 122.0(3) ?
C4 N2 C12 . . 119.2(3) ?
C10 N2 C12 . . 116.8(3) ?
C1 C2 H2 . . 119.3 ?
C3 C2 C1 . . 121.5(3) ?
C3 C2 H2 . . 119.3 ?
Mn1 Cl3 Mn2 . . 95.97(3) ?
C20 N3 Mn1 . . 117.72(16) ?
C24 N3 Mn1 . . 124.00(19) ?
C24 N3 C20 . . 118.3(2) ?
C2 C3 H3 . . 119.1 ?
C2 C3 C4 . . 121.8(3) ?
C4 C3 H3 . . 119.1 ?
C25 N4 Mn2 . . 126.91(15) ?
C33 N4 Mn2 . . 113.09(15) ?
C33 N4 C25 . . 118.2(2) ?
N2 C4 C3 . . 120.9(3) ?
N2 C4 C5 . . 121.6(3) ?
C5 C4 C3 . . 117.6(3) ?
N5 C34Aa H34A . . 109.6 ?
N5 C34Aa H34B . . 109.6 ?
N5 C34Aa C35A . . 110.2(3) ?
C28 N5 C34A . . 121.7(2) ?
C28 N5 C34B . . 115.0(11) ?
C28 N5 C36 . . 121.6(2) ?
C36 N5 C34B . . 112.9(10) ?
C4 C5 H5 . . 119.1 ?
C4 C5 C6 . . 121.9(3) ?
C6 C5 H5 . . 119.1 ?
C44 N6 Mn2 . . 115.72(15) ?
C48 N6 Mn2 . . 125.71(19) ?
C48 N6 C44 . . 118.5(2) ?
C1 C6 C7 . . 117.1(2) ?
C5 C6 C1 . . 119.4(2) ?
C5 C6 C7 . . 123.5(2) ?
C6 C7 C14 . . 123.1(2) ?
C8 C7 C6 . . 117.9(2) ?
C8 C7 C14 . . 119.0(2) ?
C7 C8 H8 . . 119.2 ?
C7 C8 C9 . . 121.6(2) ?
C9 C8 H8 . . 119.2 ?
N1 C9 C8 . . 121.6(2) ?
N1 C9 C20 . . 117.1(2) ?
C8 C9 C20 . . 121.3(2) ?
N2 C10 H10A . . 108.8 ?
N2 C10 H10B . . 108.8 ?
N2 C10 C11 . . 113.6(3) ?
H10A C10 H10B . . 107.7 ?
C11 C10 H10A . . 108.8 ?
C11 C10 H10B . . 108.8 ?
C10 C11 H11A . . 109.5 ?
C10 C11 H11B . . 109.5 ?
C10 C11 H11C . . 109.5 ?
H11A C11 H11B . . 109.5 ?
H11A C11 H11C . . 109.5 ?
N5 C34Bb H34C . . 109.7 ?
N5 C34Bb H34D . . 109.7 ?
N5 C34Bb C35B . . 109.7(10) ?
H11B C11 H11C . . 109.5 ?
N2 C12 H12A . . 109.4 ?
N2 C12 H12B . . 109.4 ?
H12A C12 H12B . . 108.0 ?
C13 C12 N2 . . 111.0(4) ?
C13 C12 H12A . . 109.4 ?
C13 C12 H12B . . 109.4 ?
C12 C13 H13A . . 109.5 ?
C12 C13 H13B . . 109.5 ?
C12 C13 H13C . . 109.5 ?
H13A C13 H13B . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
C15 C14 C7 . . 121.4(2) ?
C15 C14 C19 . . 118.2(3) ?
C19 C14 C7 . . 120.0(2) ?
C14 C15 H15 . . 119.7 ?
C16 C15 C14 . . 120.6(3) ?
C16 C15 H15 . . 119.7 ?
C15 C16 H16 . . 119.8 ?
C15 C16 C17 . . 120.4(4) ?
C17 C16 H16 . . 119.8 ?
C16 C17 H17 . . 120.3 ?
C18 C17 C16 . . 119.5(3) ?
C18 C17 H17 . . 120.3 ?
C17 C18 H18 . . 119.8 ?
C17 C18 C19 . . 120.5(3) ?
C19 C18 H18 . . 119.8 ?
C14 C19 H19 . . 119.6 ?
C18 C19 C14 . . 120.8(3) ?
C18 C19 H19 . . 119.6 ?
N3 C20 C9 . . 116.1(2) ?
N3 C20 C21 . . 121.2(2) ?
C21 C20 C9 . . 122.8(2) ?
C20 C21 H21 . . 120.4 ?
C22 C21 C20 . . 119.2(3) ?
C22 C21 H21 . . 120.4 ?
C21 C22 H22 . . 120.2 ?
C23 C22 C21 . . 119.7(3) ?
C23 C22 H22 . . 120.2 ?
C22 C23 H23 . . 120.8 ?
C22 C23 C24 . . 118.5(3) ?
C24 C23 H23 . . 120.8 ?
N3 C24 C23 . . 123.2(3) ?
N3 C24 H24 . . 118.4 ?
C23 C24 H24 . . 118.4 ?
N4 C25 C26 . . 118.3(2) ?
N4 C25 C30 . . 123.3(2) ?
C26 C25 C30 . . 118.4(2) ?
C25 C26 H26 . . 119.5 ?
C27 C26 C25 . . 120.9(2) ?
C27 C26 H26 . . 119.5 ?
C26 C27 H27 . . 118.9 ?
C26 C27 C28 . . 122.1(2) ?
C28 C27 H27 . . 118.9 ?
N5 C28 C27 . . 119.8(2) ?
N5 C28 C29 . . 123.0(2) ?
C29 C28 C27 . . 117.1(2) ?
C28 C29 H29 . . 118.9 ?
C28 C29 C30 . . 122.1(2) ?
C30 C29 H29 . . 118.9 ?
C25 C30 C31 . . 116.8(2) ?
C29 C30 C25 . . 119.2(2) ?
C29 C30 C31 . . 124.0(2) ?
C30 C31 C38 . . 122.7(2) ?
C32 C31 C30 . . 118.1(2) ?
C32 C31 C38 . . 119.2(2) ?
C31 C32 H32 . . 119.6 ?
C31 C32 C33 . . 120.9(2) ?
C33 C32 H32 . . 119.6 ?
N4 C33 C32 . . 122.1(2) ?
N4 C33 C44 . . 116.2(2) ?
C32 C33 C44 . . 121.6(2) ?
N5 C36 H36A . . 108.5 ?
N5 C36 H36B . . 108.5 ?
N5 C36 C37 . . 115.2(3) ?
H36A C36 H36B . . 107.5 ?
C37 C36 H36A . . 108.5 ?
C37 C36 H36B . . 108.5 ?
C36 C37 H37A . . 109.5 ?
C36 C37 H37B . . 109.5 ?
C36 C37 H37C . . 109.5 ?
H37A C37 H37B . . 109.5 ?
H37A C37 H37C . . 109.5 ?
H37B C37 H37C . . 109.5 ?
C39 C38 C31 . . 120.8(2) ?
C43 C38 C31 . . 120.9(2) ?
C43 C38 C39 . . 118.1(2) ?
C38 C39 H39 . . 119.6 ?
C40 C39 C38 . . 120.8(3) ?
C40 C39 H39 . . 119.6 ?
C39 C40 H40 . . 119.9 ?
C41 C40 C39 . . 120.1(3) ?
C41 C40 H40 . . 119.9 ?
C40 C41 H41 . . 120.1 ?
C40 C41 C42 . . 119.9(3) ?
C42 C41 H41 . . 120.1 ?
C41 C42 H42 . . 119.9 ?
C41 C42 C43 . . 120.3(3) ?
C43 C42 H42 . . 119.9 ?
C38 C43 H43 . . 119.6 ?
C42 C43 C38 . . 120.8(3) ?
C42 C43 H43 . . 119.6 ?
N6 C44 C33 . . 116.4(2) ?
N6 C44 C45 . . 121.5(2) ?
C45 C44 C33 . . 121.8(2) ?
C44 C45 H45 . . 120.4 ?
C46 C45 C44 . . 119.2(3) ?
C46 C45 H45 . . 120.4 ?
C45 C46 H46 . . 120.3 ?
C47 C46 C45 . . 119.4(3) ?
C47 C46 H46 . . 120.3 ?
C46 C47 H47 . . 121.0 ?
C46 C47 C48 . . 118.1(3) ?
C48 C47 H47 . . 121.0 ?
N6 C48 C47 . . 123.3(3) ?
N6 C48 H48 . . 118.4 ?
C47 C48 H48 . . 118.4 ?
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
Mn1 Cl1A . 2.382(2) ?
Mn1 Cl1B . 2.337(4) ?
Mn1 N1 . 2.286(2) ?
Mn1 Cl2 . 2.4974(7) ?
Mn1 Cl3 . 2.4501(8) ?
Mn1 N3 . 2.215(2) ?
C34Aa H34A . 0.9700 ?
C34Aa H34B . 0.9700 ?
C34Aa C35A . 1.494(6) ?
C35Aa H35A . 0.9600 ?
C35Aa H35B . 0.9600 ?
C35Aa H35C . 0.9600 ?
C34Bb H34C . 0.9700 ?
C34Bb H34D . 0.9700 ?
C34Bb C35B . 1.520(10) ?
C35Bb H35D . 0.9600 ?
C35Bb H35E . 0.9600 ?
C35Bb H35F . 0.9600 ?
O1 H1A . 0.816(10) ?
O1 H1B . 0.832(10) ?
O1 Mn2 . 2.213(2) ?
N1 C1 . 1.364(3) ?
N1 C9 . 1.328(3) ?
C1 C2 . 1.418(4) ?
C1 C6 . 1.418(4) ?
Mn2 Cl2 . 2.6269(8) ?
Mn2 Cl3 . 2.5838(8) ?
Mn2 Cl4 . 2.4354(8) ?
Mn2 N4 . 2.3087(19) ?
Mn2 N6 . 2.257(2) ?
N2 C4 . 1.383(4) ?
N2 C10 . 1.462(4) ?
N2 C12 . 1.521(5) ?
C2 H2 . 0.9300 ?
C2 C3 . 1.360(4) ?
N3 C20 . 1.348(3) ?
N3 C24 . 1.346(3) ?
C3 H3 . 0.9300 ?
C3 C4 . 1.415(4) ?
N4 C25 . 1.371(3) ?
N4 C33 . 1.325(3) ?
C4 C5 . 1.387(4) ?
N5 C28 . 1.370(3) ?
N5 C34A . 1.455(4) ?
N5 C34B . 1.474(10) ?
N5 C36 . 1.456(4) ?
C5 H5 . 0.9300 ?
C5 C6 . 1.415(4) ?
N6 C44 . 1.345(3) ?
N6 C48 . 1.339(3) ?
C6 C7 . 1.431(4) ?
C7 C8 . 1.367(4) ?
C7 C14 . 1.489(4) ?
C8 H8 . 0.9300 ?
C8 C9 . 1.403(4) ?
C9 C20 . 1.487(3) ?
C10 H10A . 0.9700 ?
C10 H10B . 0.9700 ?
C10 C11 . 1.502(5) ?
C11 H11A . 0.9600 ?
C11 H11B . 0.9600 ?
C11 H11C . 0.9600 ?
C12 H12A . 0.9700 ?
C12 H12B . 0.9700 ?
C12 C13 . 1.437(7) ?
C13 H13A . 0.9600 ?
C13 H13B . 0.9600 ?
C13 H13C . 0.9600 ?
C14 C15 . 1.390(4) ?
C14 C19 . 1.392(4) ?
C15 H15 . 0.9300 ?
C15 C16 . 1.378(5) ?
C16 H16 . 0.9300 ?
C16 C17 . 1.387(5) ?
C17 H17 . 0.9300 ?
C17 C18 . 1.367(5) ?
C18 H18 . 0.9300 ?
C18 C19 . 1.382(5) ?
C19 H19 . 0.9300 ?
C20 C21 . 1.390(4) ?
C21 H21 . 0.9300 ?
C21 C22 . 1.381(4) ?
C22 H22 . 0.9300 ?
C22 C23 . 1.366(4) ?
C23 H23 . 0.9300 ?
C23 C24 . 1.373(4) ?
C24 H24 . 0.9300 ?
C25 C26 . 1.413(3) ?
C25 C30 . 1.423(3) ?
C26 H26 . 0.9300 ?
C26 C27 . 1.354(4) ?
C27 H27 . 0.9300 ?
C27 C28 . 1.426(4) ?
C28 C29 . 1.389(4) ?
C29 H29 . 0.9300 ?
C29 C30 . 1.406(3) ?
C30 C31 . 1.432(3) ?
C31 C32 . 1.380(3) ?
C31 C38 . 1.490(3) ?
C32 H32 . 0.9300 ?
C32 C33 . 1.409(3) ?
C33 C44 . 1.485(3) ?
C36 H36A . 0.9700 ?
C36 H36B . 0.9700 ?
C36 C37 . 1.515(5) ?
C37 H37A . 0.9600 ?
C37 H37B . 0.9600 ?
C37 H37C . 0.9600 ?
C38 C39 . 1.398(4) ?
C38 C43 . 1.387(4) ?
C39 H39 . 0.9300 ?
C39 C40 . 1.383(4) ?
C40 H40 . 0.9300 ?
C40 C41 . 1.373(5) ?
C41 H41 . 0.9300 ?
C41 C42 . 1.379(5) ?
C42 H42 . 0.9300 ?
C42 C43 . 1.383(4) ?
C43 H43 . 0.9300 ?
C44 C45 . 1.386(3) ?
C45 H45 . 0.9300 ?
C45 C46 . 1.385(4) ?
C46 H46 . 0.9300 ?
C46 C47 . 1.380(4) ?
C47 H47 . 0.9300 ?
C47 C48 . 1.380(4) ?
C48 H48 . 0.9300 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C12 H12A Cl1B 1_555 1_555 2_565 0.97 2.81 3.734(7) 158 yes
C23 H23 Cl3 1_555 1_555 1_655 0.93 2.74 3.567(3) 149 yes
C45 H45 Cl4 1_555 1_555 2_576 0.93 2.69 3.563(3) 157 yes
C11 H11A Cg1 1_555 1_555 2_565 0.96 2.97 3.585(4) 123 yes
C21 H21 Cg2 1_555 1_555 2_666 0.93 2.89 3.642(3) 139 yes
C36 H36B Cg3 1_555 1_555 2_666 0.97 2.96 3.845(3) 153 yes
C35B H35D Cg4 1_555 1_555 2_666 0.96 2.84 3.45(2) 122 yes
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
Mn1 N1 C1 C2 . . . . -12.0(3) ?
Mn1 N1 C1 C6 . . . . 167.64(18) ?
Mn1 N1 C9 C8 . . . . -169.87(18) ?
Mn1 N1 C9 C20 . . . . 8.1(3) ?
Mn1 N3 C20 C9 . . . . 2.2(3) ?
Mn1 N3 C20 C21 . . . . -177.6(2) ?
Mn1 N3 C24 C23 . . . . 177.8(2) ?
N1 C1 C2 C3 . . . . 178.9(3) ?
N1 C1 C6 C5 . . . . -179.8(2) ?
N1 C1 C6 C7 . . . . 0.6(4) ?
N1 C9 C20 N3 . . . . -7.1(3) ?
N1 C9 C20 C21 . . . . 172.8(2) ?
C1 N1 C9 C8 . . . . 1.0(4) ?
C1 N1 C9 C20 . . . . 179.0(2) ?
C1 C2 C3 C4 . . . . -0.2(5) ?
C1 C6 C7 C8 . . . . 2.2(4) ?
C1 C6 C7 C14 . . . . -176.5(2) ?
Mn2 N4 C25 C26 . . . . -24.3(3) ?
Mn2 N4 C25 C30 . . . . 158.73(17) ?
Mn2 N4 C33 C32 . . . . -156.83(18) ?
Mn2 N4 C33 C44 . . . . 26.1(2) ?
Mn2 N6 C44 C33 . . . . -10.3(3) ?
Mn2 N6 C44 C45 . . . . 175.29(19) ?
Mn2 N6 C48 C47 . . . . -176.6(2) ?
N2 C4 C5 C6 . . . . 177.2(3) ?
C2 C1 C6 C5 . . . . -0.1(4) ?
C2 C1 C6 C7 . . . . -179.7(2) ?
C2 C3 C4 N2 . . . . -178.1(3) ?
C2 C3 C4 C5 . . . . 2.0(5) ?
N3 C20 C21 C22 . . . . -0.7(4) ?
C3 C4 C5 C6 . . . . -2.9(4) ?
N4 C25 C26 C27 . . . . -175.1(2) ?
N4 C25 C30 C29 . . . . 174.8(2) ?
N4 C25 C30 C31 . . . . -3.3(3) ?
N4 C33 C44 N6 . . . . -11.2(3) ?
N4 C33 C44 C45 . . . . 163.2(2) ?
C4 N2 C10 C11 . . . . 85.2(4) ?
C4 N2 C12 C13 . . . . 96.5(5) ?
C4 C5 C6 C1 . . . . 2.0(4) ?
C4 C5 C6 C7 . . . . -178.4(3) ?
N5 C28 C29 C30 . . . . -175.7(3) ?
C5 C6 C7 C8 . . . . -177.4(3) ?
C5 C6 C7 C14 . . . . 3.9(4) ?
N6 C44 C45 C46 . . . . 2.1(4) ?
C6 C1 C2 C3 . . . . -0.8(4) ?
C6 C7 C8 C9 . . . . -3.4(4) ?
C6 C7 C14 C15 . . . . 56.2(4) ?
C6 C7 C14 C19 . . . . -130.4(3) ?
C7 C8 C9 N1 . . . . 1.9(4) ?
C7 C8 C9 C20 . . . . -176.0(2) ?
C7 C14 C15 C16 . . . . 173.8(3) ?
C7 C14 C19 C18 . . . . -173.5(3) ?
C8 C7 C14 C15 . . . . -122.5(3) ?
C8 C7 C14 C19 . . . . 50.9(4) ?
C8 C9 C20 N3 . . . . 170.9(2) ?
C8 C9 C20 C21 . . . . -9.2(4) ?
C9 N1 C1 C2 . . . . 178.1(2) ?
C9 N1 C1 C6 . . . . -2.2(4) ?
C9 C20 C21 C22 . . . . 179.4(3) ?
C10 N2 C4 C3 . . . . -3.1(5) ?
C10 N2 C4 C5 . . . . 176.8(3) ?
C10 N2 C12 C13 . . . . -99.2(4) ?
C12 N2 C4 C3 . . . . 160.4(3) ?
C12 N2 C4 C5 . . . . -19.8(5) ?
C12 N2 C10 C11 . . . . -78.6(4) ?
C14 C7 C8 C9 . . . . 175.3(2) ?
C14 C15 C16 C17 . . . . -0.2(6) ?
C15 C14 C19 C18 . . . . 0.0(5) ?
C15 C16 C17 C18 . . . . -0.2(7) ?
C16 C17 C18 C19 . . . . 0.5(6) ?
C17 C18 C19 C14 . . . . -0.4(5) ?
C19 C14 C15 C16 . . . . 0.3(5) ?
C20 N3 C24 C23 . . . . -0.5(4) ?
C20 C21 C22 C23 . . . . 0.2(5) ?
C21 C22 C23 C24 . . . . 0.1(5) ?
C22 C23 C24 N3 . . . . 0.0(5) ?
C24 N3 C20 C9 . . . . -179.3(2) ?
C24 N3 C20 C21 . . . . 0.8(4) ?
C25 N4 C33 C32 . . . . 8.8(3) ?
C25 N4 C33 C44 . . . . -168.2(2) ?
C25 C26 C27 C28 . . . . 0.4(4) ?
C25 C30 C31 C32 . . . . 7.1(3) ?
C25 C30 C31 C38 . . . . -171.8(2) ?
C26 C25 C30 C29 . . . . -2.2(3) ?
C26 C25 C30 C31 . . . . 179.7(2) ?
C26 C27 C28 N5 . . . . 175.5(3) ?
C26 C27 C28 C29 . . . . -2.5(4) ?
C27 C28 C29 C30 . . . . 2.2(4) ?
C28 N5 C34Bb C35Bb . . . . -101.4(18) ?
C28 N5 C34Aa C35Aa . . . . 75.9(4) ?
C28 N5 C36 C37 . . . . -84.6(4) ?
C28 C29 C30 C25 . . . . 0.1(4) ?
C28 C29 C30 C31 . . . . 178.0(2) ?
C29 C30 C31 C32 . . . . -170.8(2) ?
C29 C30 C31 C38 . . . . 10.3(4) ?
C30 C25 C26 C27 . . . . 2.0(4) ?
C30 C31 C32 C33 . . . . -3.5(3) ?
C30 C31 C38 C39 . . . . 48.1(3) ?
C30 C31 C38 C43 . . . . -137.0(3) ?
C31 C32 C33 N4 . . . . -4.8(4) ?
C31 C32 C33 C44 . . . . 172.0(2) ?
C31 C38 C39 C40 . . . . 174.3(2) ?
C31 C38 C43 C42 . . . . -175.6(3) ?
C32 C31 C38 C39 . . . . -130.8(3) ?
C32 C31 C38 C43 . . . . 44.1(3) ?
C32 C33 C44 N6 . . . . 171.7(2) ?
C32 C33 C44 C45 . . . . -13.9(4) ?
C33 N4 C25 C26 . . . . 172.3(2) ?
C33 N4 C25 C30 . . . . -4.7(3) ?
C34Aa N5 C28 C27 . . . . 4.3(5) ?
C34Bb N5 C28 C27 . . . . 41.2(9) ?
C34Aa N5 C28 C29 . . . . -177.9(3) ?
C34Bb N5 C28 C29 . . . . -140.9(8) ?
C33 C44 C45 C46 . . . . -172.1(2) ?
C36 N5 C34Bb C35Bb . . . . 112.9(17) ?
C36 N5 C34Aa C35Aa . . . . -103.5(3) ?
C36 N5 C28 C27 . . . . -176.4(3) ?
C36 N5 C28 C29 . . . . 1.5(5) ?
C38 C31 C32 C33 . . . . 175.4(2) ?
C34Aa N5 C36 C37 . . . . 94.8(4) ?
C34Bb N5 C36 C37 . . . . 58.5(9) ?
C38 C39 C40 C41 . . . . 1.2(4) ?
C39 C38 C43 C42 . . . . -0.6(4) ?
C39 C40 C41 C42 . . . . -0.3(5) ?
C40 C41 C42 C43 . . . . -1.0(5) ?
C41 C42 C43 C38 . . . . 1.4(5) ?
C43 C38 C39 C40 . . . . -0.7(4) ?
C44 N6 C48 C47 . . . . -0.1(4) ?
C44 C45 C46 C47 . . . . -1.0(4) ?
C45 C46 C47 C48 . . . . -0.6(4) ?
C46 C47 C48 N6 . . . . 1.2(5) ?
C48 N6 C44 C33 . . . . 172.9(2) ?
C48 N6 C44 C45 . . . . -1.5(4) ?