#------------------------------------------------------------------------------
#$Date: 2025-06-03 21:25:50 +0200 (Tue, 03 Jun 2025) $
#$Revision: 299928 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/34/2023471.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_2023471
loop_
_publ_author_name
'Stoeckli-Evans, Helen'
'Shankar, M. G.'
'Kumaravel, R.'
'Subashini, A.'
'Sabari Girisun, T.'
'Ramamurthi, K.'
'Kučeráková, Monika'
'Dušek, Michal'
'Crochet, Aurélien'
_publ_section_title
;
Di-μ3-chlorido-1:2:3κ3
Cl;2:3:4κ3
Cl-di-μ2-chlorido-1:2κ2
Cl;3:4κ2
Cl-tetra-kis-[(4-amino-1,5-dimethyl-2-phenyl-2,3-di-hydro-1H-pyrazol-3-one-κ2
N 4,O)chlorido-cadmium(II)] 1.7-hydrate: a new
six-coordinate geometry index, τ6.
;
_journal_coeditor_code HB8132
_journal_issue 'Pt 5'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first 393
_journal_page_last 400
_journal_paper_doi 10.1107/S2056989025003123
_journal_volume 81
_journal_year 2025
_chemical_formula_iupac '[Cd4 Cl8 (C11 H13 N3 O)4], 1.7H2 O'
_chemical_formula_moiety 'C44 H52 Cd4 Cl8 N12 O4, 1.7(H2 O)'
_chemical_formula_sum 'C44 H55.4 Cd4 Cl8 N12 O5.7'
_chemical_formula_weight 1576.80
_chemical_name_systematic
'Di-\m~3~-chlorido-1:2:3\k^3^Cl;2:3:4\k^3^Cl-di-\m~2~-chlorido-1:2\k^2^Cl;3:4\k^2^Cl-tetrakis[(4-amino-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one-\k^2^O,N^4^)chloridocadmium(II)] 1.7-hydrate'
_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 mixed
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL-2019/3
_cell_angle_alpha 90
_cell_angle_beta 102.006(2)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 11.0702(2)
_cell_length_b 13.5058(2)
_cell_length_c 19.0700(3)
_cell_measurement_reflns_used 23338
_cell_measurement_temperature 95(2)
_cell_measurement_theta_max 29.4
_cell_measurement_theta_min 2.41
_cell_volume 2788.82(8)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2022)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2022)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2022)
;
_computing_molecular_graphics
;
PLATON (Spek, 2020) and Mercury (Macrae et al., 2020)
;
_computing_publication_material
;
SHELXL2019 (Sheldrick, 2015), PLATON (Spek, 2020) and publCIF
(Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2019 (Sheldrick, 2015)
;
_computing_structure_solution
;
SUPERFLIP (Palatinus & Chapuis, 2007) and
JANA2006 (Petr\?ic\ 2\s(I)'
_cod_data_source_file hb8132.cif
_cod_data_source_block I
_cod_depositor_comments 'Adding full bibliography for 2023471.cif.'
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_original_formula_sum 'C44 H55.40 Cd4 Cl8 N12 O5.70'
_cod_database_code 2023471
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min 0.667
_shelx_estimated_absorpt_t_max 0.897
_shelx_hkl_file
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0 0 0 0.00 0.00 0
TITL ID00004150_ASS2_moly_auto in P2(1)/n
REM P2(1)/n (#14 in standard setting)
CELL 0.71073 11.069346 13.506262 19.071325 90.0000 102.0152 90.0000
ZERR 12.00 0.000192 0.000197 0.000318 0.0000 0.0017 0.0000
LATT 1
SYMM -x+1/2, y+1/2,-z+1/2
SFAC C H N O
UNIT 132.00 120.00 12.00 12.00
REM CrysAlisPro recorded range (K): Min=94.8; max=95.2; aver:95.0
TEMP -178
TREF
HKLF 4
END
;
_shelx_hkl_checksum 77052
_shelx_res_file
;
TITL ASS2 P 1 21/N 1 R 0.02
D:\Work_2024\ASS2\ass2.res
created by SHELXL-2019/3 at 17:05:22 on 25-Aug-2024
CELL 0.71073 11.07020 13.50580 19.07000 90.00000 102.00600 90.00000
ZERR 2 0.00020 0.00020 0.00030 0.00000 0.00200 0.00000
LATT 1
SYMM -X+ 0.50000, Y+ 0.50000, -Z+ 0.50000
SFAC C H CD CL N O
UNIT 88 110.8 8 16 24 11.4
TEMP -178
SIZE 0.057 0.087 0.227
PLAN 90
FMAP 2
L.S. 12
BOND $H
CONF
ACTA
HTAB
EQIV $1 -X+2, -Y+2, -Z+1
HTAB N3 O2_$1
HTAB N6 CL1
EQIV $2 -X+1, -Y+2, -Z+1
HTAB N6 CL1_$2
EQIV $3 X-1/2, -Y+3/2, Z-1/2
HTAB C5 CL3_$3
EQIV $4 X+1/2, -Y+3/2, Z-1/2
HTAB C10 O1W_$4
EQIV $5 -X+3/2, Y-1/2, -Z+1/2
HTAB C11 CL2_$5
HTAB C16 CL2_$1
EQIV $6 X+1/2, -Y+3/2, Z+1/2
HTAB C20 O1W_$6
EQIV $7 -X+3/2, Y-1/2, -Z+3/2
HTAB C21 CL4_$7
HTAB C22 CL4_$7
HTAB C22 O1_$2
HTAB O1W CL4_$2
HTAB O1W CL1
REM UNIT 88 110.8 8 16 24 11.4
REM COLOURLESS NEEDLE
WGHT 0.020600 2.471400
FVAR 1.46581
CD1 3 0.696991 0.940270 0.386151 11.00000 0.01297 0.01485 =
0.01124 -0.00144 0.00051 -0.00084
CD2 3 0.879443 1.075416 0.547676 11.00000 0.01082 0.01089 =
0.01011 0.00165 0.00088 -0.00029
CL1 4 0.550653 0.869423 0.452531 11.00000 0.01060 0.01694 =
0.01684 0.00041 0.00230 0.00061
CL2 4 0.730184 1.118654 0.427836 11.00000 0.01383 0.01056 =
0.00983 0.00113 -0.00070 0.00143
CL3 4 0.900134 0.893518 0.484902 11.00000 0.00954 0.01165 =
0.01249 0.00141 0.00191 -0.00016
CL4 4 0.897001 1.235597 0.616386 11.00000 0.01490 0.01349 =
0.01683 -0.00634 0.00625 -0.00281
O1 6 0.554094 0.949418 0.276389 11.00000 0.01130 0.01927 =
0.01272 -0.00273 0.00124 0.00025
O2 6 0.980876 0.982699 0.643909 11.00000 0.01111 0.01778 =
0.01282 0.00464 0.00091 -0.00337
N1 5 0.562006 0.925847 0.155762 11.00000 0.01108 0.01640 =
0.01253 -0.00322 0.00269 0.00032
N2 5 0.652304 0.890992 0.120057 11.00000 0.01352 0.01855 =
0.01227 -0.00228 0.00421 0.00224
N3 5 0.815707 0.901563 0.305202 11.00000 0.01279 0.01155 =
0.01442 -0.00062 -0.00179 -0.00026
H3NA 2 0.876954 0.943966 0.314387 11.00000 0.03423
H3NB 2 0.848885 0.843150 0.315724 11.00000 0.02371
N4 5 0.934895 0.861644 0.720790 11.00000 0.01010 0.01536 =
0.01340 0.00398 0.00329 -0.00136
N5 5 0.827177 0.828509 0.740954 11.00000 0.01111 0.01337 =
0.01458 0.00275 0.00496 -0.00113
N6 5 0.712974 0.999427 0.594413 11.00000 0.01118 0.01348 =
0.01388 0.00168 0.00059 0.00139
H6NA 2 0.664936 0.967088 0.560089 11.00000 0.02854
H6NB 2 0.668462 1.043802 0.608740 11.00000 0.02579
C1 1 0.612900 0.930239 0.228072 11.00000 0.01317 0.00898 =
0.01265 -0.00154 0.00078 -0.00207
C2 1 0.761244 0.887139 0.168729 11.00000 0.01363 0.01009 =
0.01628 -0.00051 0.00172 0.00006
C3 1 0.739031 0.906211 0.235319 11.00000 0.01226 0.00862 =
0.01638 -0.00040 0.00128 -0.00088
C4 1 0.433698 0.911097 0.126518 11.00000 0.01249 0.01517 =
0.00893 0.00047 0.00129 -0.00029
C5 1 0.392166 0.822197 0.093379 11.00000 0.01812 0.01366 =
0.01030 0.00055 0.00131 0.00117
AFIX 43
H5 2 0.449080 0.771716 0.087636 11.00000 -1.20000
AFIX 0
C6 1 0.266384 0.808338 0.068834 11.00000 0.01956 0.01874 =
0.01045 -0.00059 0.00054 -0.00606
AFIX 43
H6 2 0.236818 0.748111 0.045759 11.00000 -1.20000
AFIX 0
C7 1 0.183752 0.881624 0.077739 11.00000 0.01470 0.02852 =
0.01490 0.00052 0.00054 -0.00243
AFIX 43
H7 2 0.097618 0.871308 0.061310 11.00000 -1.20000
AFIX 0
C8 1 0.226335 0.970200 0.110612 11.00000 0.01631 0.02219 =
0.02172 0.00063 0.00338 0.00607
AFIX 43
H8 2 0.169172 1.020341 0.116638 11.00000 -1.20000
AFIX 0
C9 1 0.352253 0.986023 0.134803 11.00000 0.01888 0.01379 =
0.01445 -0.00098 0.00201 0.00233
AFIX 43
H9 2 0.381885 1.047031 0.156594 11.00000 -1.20000
AFIX 0
C10 1 0.640008 0.916136 0.044154 11.00000 0.01860 0.03015 =
0.01200 -0.00127 0.00332 0.00168
AFIX 137
H10A 2 0.561577 0.890208 0.016781 11.00000 -1.50000
H10B 2 0.708564 0.886756 0.026115 11.00000 -1.50000
H10C 2 0.641657 0.988261 0.038802 11.00000 -1.50000
AFIX 0
C11 1 0.879950 0.865608 0.147150 11.00000 0.01406 0.01950 =
0.02260 -0.00372 0.00463 0.00177
AFIX 137
H11A 2 0.872718 0.803415 0.120124 11.00000 -1.50000
H11B 2 0.945901 0.859609 0.190050 11.00000 -1.50000
H11C 2 0.899560 0.919594 0.117035 11.00000 -1.50000
AFIX 0
C12 1 0.903883 0.931451 0.668230 11.00000 0.01299 0.01163 =
0.00936 0.00000 0.00108 0.00024
C13 1 0.729665 0.869830 0.693934 11.00000 0.01196 0.01209 =
0.01241 -0.00157 0.00244 0.00068
C14 1 0.773483 0.934799 0.650185 11.00000 0.01078 0.01255 =
0.01139 -0.00163 0.00108 0.00067
C15 1 1.054473 0.851997 0.765649 11.00000 0.01133 0.00856 =
0.01383 0.00249 0.00066 0.00026
C16 1 1.154021 0.842184 0.732316 11.00000 0.01556 0.01026 =
0.01462 0.00107 0.00369 0.00057
AFIX 43
H16 2 1.141132 0.837617 0.681590 11.00000 -1.20000
AFIX 0
C17 1 1.272892 0.839135 0.774235 11.00000 0.01358 0.01030 =
0.02669 0.00062 0.00514 0.00116
AFIX 43
H17 2 1.341938 0.834798 0.751990 11.00000 -1.20000
AFIX 0
C18 1 1.291016 0.842401 0.848410 11.00000 0.01485 0.01326 =
0.02478 0.00297 -0.00437 0.00079
AFIX 43
H18 2 1.372259 0.839435 0.876910 11.00000 -1.20000
AFIX 0
C19 1 1.190593 0.849984 0.880795 11.00000 0.02410 0.01972 =
0.01403 0.00323 -0.00143 -0.00003
AFIX 43
H19 2 1.203312 0.851183 0.931614 11.00000 -1.20000
AFIX 0
C20 1 1.071133 0.855877 0.839767 11.00000 0.01804 0.01593 =
0.01327 0.00219 0.00327 0.00138
AFIX 43
H20 2 1.002367 0.862426 0.862051 11.00000 -1.20000
AFIX 0
C21 1 0.826688 0.726298 0.767821 11.00000 0.01733 0.01196 =
0.01719 0.00463 0.00562 -0.00023
AFIX 137
H21A 2 0.905166 0.712708 0.801017 11.00000 -1.50000
H21B 2 0.816074 0.679988 0.727439 11.00000 -1.50000
H21C 2 0.758496 0.718190 0.792885 11.00000 -1.50000
AFIX 0
C22 1 0.600255 0.841024 0.693202 11.00000 0.01223 0.01947 =
0.02051 0.00199 0.00489 -0.00179
AFIX 137
H22A 2 0.595252 0.811728 0.739527 11.00000 -1.50000
H22B 2 0.572689 0.792542 0.654988 11.00000 -1.50000
H22C 2 0.547234 0.899748 0.684607 11.00000 -1.50000
AFIX 0
O1W 6 0.377538 0.679878 0.460489 10.85000 0.02609 0.01873 =
0.03492 0.00085 0.00870 -0.00298
H1WA 2 0.308497 0.703071 0.439050 10.85000 0.05695
H1WB 2 0.424946 0.733772 0.465010 10.85000 0.05035
HKLF 4
REM ASS2 P 1 21/N 1 R 0.02
REM wR2 = 0.0508, GooF = S = 1.050, Restrained GooF = 1.050 for all data
REM R1 = 0.0223 for 6505 Fo > 4sig(Fo) and 0.0280 for all 7273 data
REM 362 parameters refined using 0 restraints
END
WGHT 0.0206 2.4715
REM Instructions for potential hydrogen bonds
HTAB N3 O2_$1
HTAB N6 Cl1
HTAB N6 Cl1_$2
HTAB C5 Cl3_$3
HTAB C10 O1W_$4
HTAB C11 Cl2_$5
HTAB C16 Cl2_$1
HTAB C20 O1W_$6
HTAB C21 Cl4_$7
HTAB C22 Cl4_$7
HTAB C22 O1_$2
HTAB O1W Cl4_$2
HTAB O1W Cl1
REM Highest difference peak 0.602, deepest hole -0.501, 1-sigma level 0.091
Q1 1 0.8906 1.2024 0.6119 11.00000 0.05 0.60
Q2 1 0.8646 1.2526 0.6155 11.00000 0.05 0.59
Q3 1 0.9173 1.2592 0.6170 11.00000 0.05 0.56
Q4 1 0.6600 0.9414 0.3395 11.00000 0.05 0.56
Q5 1 0.8884 1.2412 0.5882 11.00000 0.05 0.56
Q6 1 0.8998 1.2201 0.6409 11.00000 0.05 0.55
Q7 1 0.5119 0.8394 0.4559 11.00000 0.05 0.55
Q8 1 0.5409 0.8984 0.4653 11.00000 0.05 0.51
Q9 1 0.8366 0.9236 0.6491 11.00000 0.05 0.51
Q10 1 0.9228 1.0877 0.5903 11.00000 0.05 0.49
Q11 1 1.1005 0.8416 0.7508 11.00000 0.05 0.46
Q12 1 0.6822 0.9367 0.2306 11.00000 0.05 0.45
Q13 1 0.7019 1.1409 0.4165 11.00000 0.05 0.44
Q14 1 0.7734 1.1226 0.4524 11.00000 0.05 0.44
Q15 1 0.7584 0.9165 0.2005 11.00000 0.05 0.43
Q16 1 0.3857 0.9377 0.1401 11.00000 0.05 0.43
Q17 1 0.7538 0.8896 0.2083 11.00000 0.05 0.42
Q18 1 0.5680 0.8880 0.4746 11.00000 0.05 0.41
Q19 1 0.7254 1.0989 0.4096 11.00000 0.05 0.41
Q20 1 0.5663 0.8840 0.4353 11.00000 0.05 0.40
Q21 1 1.0012 0.8553 0.7462 11.00000 0.05 0.39
Q22 1 0.2019 0.9391 0.0759 11.00000 0.05 0.39
Q23 1 0.6398 0.9237 0.4144 11.00000 0.05 0.38
Q24 1 0.7730 0.8988 0.2633 11.00000 0.05 0.38
Q25 1 0.6989 1.1173 0.4454 11.00000 0.05 0.38
Q26 1 0.6033 0.9173 0.1337 11.00000 0.05 0.38
Q27 1 0.8211 1.0746 0.5738 11.00000 0.05 0.36
Q28 1 1.0581 0.8408 0.7987 11.00000 0.05 0.36
Q29 1 0.8536 1.0621 0.5000 11.00000 0.05 0.36
Q30 1 0.4046 0.8704 0.1076 11.00000 0.05 0.35
Q31 1 0.8458 0.8862 0.4445 11.00000 0.05 0.35
Q32 1 0.5738 0.8395 0.4574 11.00000 0.05 0.35
Q33 1 0.5454 0.8471 0.6468 11.00000 0.05 0.34
Q34 1 0.5845 0.9077 0.1914 11.00000 0.05 0.34
Q35 1 0.8412 0.9373 0.4441 11.00000 0.05 0.34
Q36 1 0.7474 0.9082 0.6688 11.00000 0.05 0.34
Q37 1 0.7329 0.9525 0.4317 11.00000 0.05 0.33
Q38 1 0.6230 0.9484 0.2932 11.00000 0.05 0.33
Q39 1 0.4914 0.9220 0.1355 11.00000 0.05 0.33
Q40 1 1.1254 0.8572 0.8644 11.00000 0.05 0.33
Q41 1 0.9213 0.8805 0.6790 11.00000 0.05 0.32
Q42 1 1.2000 0.8457 0.7646 11.00000 0.05 0.32
Q43 1 1.2366 0.8266 0.8611 11.00000 0.05 0.32
Q44 1 0.5969 0.9350 0.3614 11.00000 0.05 0.32
Q45 1 0.8288 0.9022 0.4538 11.00000 0.05 0.32
Q46 1 0.3407 0.8376 0.0693 11.00000 0.05 0.32
Q47 1 0.7731 0.8408 0.7072 11.00000 0.05 0.31
Q48 1 0.2438 0.7628 0.4089 11.00000 0.05 0.30
Q49 1 0.9445 0.9081 0.4435 11.00000 0.05 0.30
Q50 1 0.5682 0.9346 0.2538 11.00000 0.05 0.30
Q51 1 0.6622 0.8706 0.6951 11.00000 0.05 0.30
Q52 1 0.9447 0.9056 0.5220 11.00000 0.05 0.30
Q53 1 0.7202 1.0101 0.5202 11.00000 0.05 0.29
Q54 1 0.5443 0.9396 0.5183 11.00000 0.05 0.29
Q55 1 0.7573 0.9319 0.3544 11.00000 0.05 0.29
Q56 1 0.2263 0.8553 0.0585 11.00000 0.05 0.29
Q57 1 0.8412 1.0090 0.4239 11.00000 0.05 0.28
Q58 1 0.7582 0.9228 0.3157 11.00000 0.05 0.28
Q59 1 0.8813 0.8667 0.5258 11.00000 0.05 0.28
Q60 1 0.7933 0.8598 0.1706 11.00000 0.05 0.28
Q61 1 1.0445 0.8803 0.8586 11.00000 0.05 0.28
Q62 1 0.7616 1.0167 0.5731 11.00000 0.05 0.28
Q63 1 0.7891 0.9311 0.4119 11.00000 0.05 0.28
Q64 1 0.8423 0.9411 0.3051 11.00000 0.05 0.28
Q65 1 0.7309 0.6734 0.7152 11.00000 0.05 0.27
Q66 1 0.8990 0.8535 0.7397 11.00000 0.05 0.27
Q67 1 1.2644 0.8597 0.8153 11.00000 0.05 0.27
Q68 1 0.7471 0.9066 0.4276 11.00000 0.05 0.27
Q69 1 0.2835 0.9633 0.1346 11.00000 0.05 0.27
Q70 1 0.6732 0.9768 0.4789 11.00000 0.05 0.27
Q71 1 0.5832 0.9066 0.3104 11.00000 0.05 0.27
Q72 1 1.0288 0.9587 0.6523 11.00000 0.05 0.27
Q73 1 0.8788 0.7966 0.0688 11.00000 0.05 0.27
Q74 1 0.5708 0.8638 0.7281 11.00000 0.05 0.27
Q75 1 0.2227 0.8212 0.0902 11.00000 0.05 0.26
Q76 1 0.5946 0.9643 0.1964 11.00000 0.05 0.26
Q77 1 0.9573 0.9646 0.6805 11.00000 0.05 0.26
Q78 1 0.8469 1.2802 0.6631 11.00000 0.05 0.26
Q79 1 0.2414 0.7506 0.0660 11.00000 0.05 0.26
Q80 1 0.9735 0.9241 0.8492 11.00000 0.05 0.26
Q81 1 0.4210 0.8064 0.0689 11.00000 0.05 0.26
Q82 1 0.7590 1.0862 0.4808 11.00000 0.05 0.26
Q83 1 0.9372 0.9190 0.1558 11.00000 0.05 0.26
Q84 1 0.7793 1.0162 0.4548 11.00000 0.05 0.25
Q85 1 0.9259 0.9332 0.6434 11.00000 0.05 0.25
Q86 1 0.6935 0.6978 0.8227 11.00000 0.05 0.25
Q87 1 0.9528 1.0133 0.4968 11.00000 0.05 0.25
Q88 1 0.2881 0.7380 0.0283 11.00000 0.05 0.25
Q89 1 0.4338 0.9359 0.4854 11.00000 0.05 0.25
Q90 1 0.4778 0.9320 0.2570 11.00000 0.05 0.25
;
_shelx_res_checksum 49841
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
Cd Cd1 0.69699(2) 0.94027(2) 0.38615(2) 0.01331(4) Uani d 1 . .
Cd Cd2 0.87944(2) 1.07542(2) 0.54768(2) 0.01079(4) Uani d 1 . .
Cl Cl1 0.55065(4) 0.86942(3) 0.45253(2) 0.01487(9) Uani d 1 . .
Cl Cl2 0.73018(4) 1.11865(3) 0.42784(2) 0.01186(9) Uani d 1 . .
Cl Cl3 0.90013(4) 0.89352(3) 0.48490(2) 0.01128(9) Uani d 1 . .
Cl Cl4 0.89700(4) 1.23560(3) 0.61639(2) 0.01465(9) Uani d 1 . .
O O1 0.55409(13) 0.94942(10) 0.27639(7) 0.0146(3) Uani d 1 . .
O O2 0.98088(12) 0.98270(10) 0.64391(7) 0.0141(3) Uani d 1 . .
N N1 0.56201(15) 0.92585(12) 0.15576(9) 0.0133(3) Uani d 1 . .
N N2 0.65230(15) 0.89099(13) 0.12006(9) 0.0146(3) Uani d 1 . .
N N3 0.81571(16) 0.90156(13) 0.30520(9) 0.0136(3) Uani d 1 . .
H H3NA 0.877(3) 0.944(2) 0.3144(15) 0.034(8) Uiso d 1 . .
H H3NB 0.849(2) 0.843(2) 0.3157(13) 0.024(7) Uiso d 1 . .
N N4 0.93489(15) 0.86164(12) 0.72079(9) 0.0128(3) Uani d 1 . .
N N5 0.82718(15) 0.82851(12) 0.74095(9) 0.0127(3) Uani d 1 . .
N N6 0.71297(16) 0.99943(13) 0.59441(9) 0.0131(3) Uani d 1 . .
H H6NA 0.665(3) 0.967(2) 0.5601(15) 0.029(7) Uiso d 1 . .
H H6NB 0.668(3) 1.044(2) 0.6087(14) 0.026(7) Uiso d 1 . .
C C1 0.61290(18) 0.93024(13) 0.22807(10) 0.0119(4) Uani d 1 . .
C C2 0.76124(18) 0.88714(14) 0.16873(10) 0.0135(4) Uani d 1 . .
C C3 0.73903(18) 0.90621(14) 0.23532(10) 0.0127(4) Uani d 1 . .
C C4 0.43370(18) 0.91110(14) 0.12652(10) 0.0123(4) Uani d 1 . .
C C5 0.39217(19) 0.82220(14) 0.09338(10) 0.0143(4) Uani d 1 . .
H H5 0.449080 0.771716 0.087636 0.017 Uiso calc 1 . .
C C6 0.26638(19) 0.80834(15) 0.06883(10) 0.0166(4) Uani d 1 . .
H H6 0.236818 0.748111 0.045759 0.020 Uiso calc 1 . .
C C7 0.1838(2) 0.88162(16) 0.07774(11) 0.0197(4) Uani d 1 . .
H H7 0.097618 0.871308 0.061310 0.024 Uiso calc 1 . .
C C8 0.2263(2) 0.97020(16) 0.11061(11) 0.0202(4) Uani d 1 . .
H H8 0.169172 1.020341 0.116638 0.024 Uiso calc 1 . .
C C9 0.35225(19) 0.98602(15) 0.13480(10) 0.0159(4) Uani d 1 . .
H H9 0.381885 1.047031 0.156594 0.019 Uiso calc 1 . .
C C10 0.6400(2) 0.91614(17) 0.04415(11) 0.0202(4) Uani d 1 . .
H H10A 0.561577 0.890208 0.016781 0.030 Uiso calc 1 . .
H H10B 0.708564 0.886756 0.026115 0.030 Uiso calc 1 . .
H H10C 0.641657 0.988261 0.038802 0.030 Uiso calc 1 . .
C C11 0.87995(19) 0.86561(16) 0.14715(12) 0.0186(4) Uani d 1 . .
H H11A 0.872718 0.803415 0.120124 0.028 Uiso calc 1 . .
H H11B 0.945901 0.859609 0.190050 0.028 Uiso calc 1 . .
H H11C 0.899560 0.919594 0.117035 0.028 Uiso calc 1 . .
C C12 0.90388(18) 0.93145(13) 0.66823(10) 0.0115(4) Uani d 1 . .
C C13 0.72966(18) 0.86983(14) 0.69393(10) 0.0122(4) Uani d 1 . .
C C14 0.77348(18) 0.93480(14) 0.65018(10) 0.0117(4) Uani d 1 . .
C C15 1.05447(18) 0.85200(13) 0.76565(10) 0.0115(4) Uani d 1 . .
C C16 1.15402(18) 0.84218(14) 0.73232(10) 0.0134(4) Uani d 1 . .
H H16 1.141132 0.837617 0.681590 0.016 Uiso calc 1 . .
C C17 1.27289(19) 0.83913(14) 0.77424(11) 0.0167(4) Uani d 1 . .
H H17 1.341938 0.834798 0.751990 0.020 Uiso calc 1 . .
C C18 1.2910(2) 0.84240(15) 0.84841(12) 0.0189(4) Uani d 1 . .
H H18 1.372259 0.839435 0.876910 0.023 Uiso calc 1 . .
C C19 1.1906(2) 0.84998(16) 0.88080(11) 0.0201(4) Uani d 1 . .
H H19 1.203312 0.851183 0.931614 0.024 Uiso calc 1 . .
C C20 1.07113(19) 0.85588(14) 0.83977(10) 0.0157(4) Uani d 1 . .
H H20 1.002367 0.862426 0.862051 0.019 Uiso calc 1 . .
C C21 0.82669(19) 0.72630(14) 0.76782(11) 0.0152(4) Uani d 1 . .
H H21A 0.905166 0.712708 0.801017 0.023 Uiso calc 1 . .
H H21B 0.816074 0.679988 0.727439 0.023 Uiso calc 1 . .
H H21C 0.758496 0.718190 0.792885 0.023 Uiso calc 1 . .
C C22 0.60025(18) 0.84102(15) 0.69320(11) 0.0172(4) Uani d 1 . .
H H22A 0.595252 0.811728 0.739527 0.026 Uiso calc 1 . .
H H22B 0.572689 0.792542 0.654988 0.026 Uiso calc 1 . .
H H22C 0.547234 0.899748 0.684607 0.026 Uiso calc 1 . .
O O1W 0.3775(2) 0.67988(14) 0.46049(11) 0.0262(4) Uani d 0.85 . .
H H1WA 0.308(4) 0.703(3) 0.439(2) 0.057(13) Uiso d 0.85 . .
H H1WB 0.425(4) 0.734(3) 0.465(2) 0.050(11) Uiso d 0.85 . .
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
Cd1 0.01297(7) 0.01485(7) 0.01124(7) -0.00084(5) 0.00051(5) -0.00144(5)
Cd2 0.01082(7) 0.01089(7) 0.01011(7) -0.00029(5) 0.00088(5) 0.00165(5)
Cl1 0.0106(2) 0.0169(2) 0.0168(2) 0.00061(17) 0.00230(17) 0.00041(17)
Cl2 0.0138(2) 0.0106(2) 0.0098(2) 0.00143(17) -0.00070(16) 0.00113(15)
Cl3 0.0095(2) 0.0116(2) 0.0125(2) -0.00016(16) 0.00191(16) 0.00141(16)
Cl4 0.0149(2) 0.0135(2) 0.0168(2) -0.00281(17) 0.00625(18) -0.00634(17)
O1 0.0113(7) 0.0193(7) 0.0127(7) 0.0002(6) 0.0012(5) -0.0027(5)
O2 0.0111(7) 0.0178(7) 0.0128(7) -0.0034(6) 0.0009(5) 0.0046(5)
N1 0.0111(8) 0.0164(8) 0.0125(8) 0.0003(6) 0.0027(6) -0.0032(6)
N2 0.0135(8) 0.0186(8) 0.0123(8) 0.0022(7) 0.0042(6) -0.0023(6)
N3 0.0128(8) 0.0116(8) 0.0144(8) -0.0003(7) -0.0018(7) -0.0006(6)
N4 0.0101(8) 0.0154(8) 0.0134(8) -0.0014(6) 0.0033(6) 0.0040(6)
N5 0.0111(8) 0.0134(8) 0.0146(8) -0.0011(6) 0.0050(6) 0.0028(6)
N6 0.0112(8) 0.0135(8) 0.0139(8) 0.0014(7) 0.0006(7) 0.0017(6)
C1 0.0132(9) 0.0090(9) 0.0127(9) -0.0021(7) 0.0008(7) -0.0015(7)
C2 0.0136(9) 0.0101(9) 0.0163(9) 0.0001(7) 0.0017(8) -0.0005(7)
C3 0.0123(9) 0.0086(8) 0.0164(10) -0.0009(7) 0.0013(7) -0.0004(7)
C4 0.0125(9) 0.0152(9) 0.0089(9) -0.0003(7) 0.0013(7) 0.0005(7)
C5 0.0181(10) 0.0137(9) 0.0103(9) 0.0012(8) 0.0013(8) 0.0005(7)
C6 0.0196(10) 0.0187(10) 0.0105(9) -0.0061(8) 0.0005(8) -0.0006(7)
C7 0.0147(10) 0.0285(11) 0.0149(10) -0.0024(9) 0.0005(8) 0.0005(8)
C8 0.0163(10) 0.0222(11) 0.0217(11) 0.0061(9) 0.0034(8) 0.0006(8)
C9 0.0189(10) 0.0138(9) 0.0144(9) 0.0023(8) 0.0020(8) -0.0010(7)
C10 0.0186(11) 0.0301(12) 0.0120(10) 0.0017(9) 0.0033(8) -0.0013(8)
C11 0.0141(10) 0.0195(10) 0.0226(11) 0.0018(8) 0.0046(8) -0.0037(8)
C12 0.0130(9) 0.0116(9) 0.0094(9) 0.0002(7) 0.0011(7) 0.0000(7)
C13 0.0120(9) 0.0121(9) 0.0124(9) 0.0007(7) 0.0024(7) -0.0016(7)
C14 0.0108(9) 0.0125(9) 0.0114(9) 0.0007(7) 0.0011(7) -0.0016(7)
C15 0.0113(9) 0.0086(8) 0.0138(9) 0.0003(7) 0.0007(7) 0.0025(7)
C16 0.0156(10) 0.0103(9) 0.0146(9) 0.0006(7) 0.0037(8) 0.0011(7)
C17 0.0136(10) 0.0103(9) 0.0267(11) 0.0012(8) 0.0051(8) 0.0006(8)
C18 0.0148(10) 0.0133(10) 0.0248(11) 0.0008(8) -0.0044(8) 0.0030(8)
C19 0.0241(11) 0.0197(10) 0.0140(10) 0.0000(9) -0.0014(8) 0.0032(8)
C20 0.0180(10) 0.0159(10) 0.0133(9) 0.0014(8) 0.0033(8) 0.0022(7)
C21 0.0173(10) 0.0120(9) 0.0172(10) -0.0002(8) 0.0056(8) 0.0046(7)
C22 0.0122(10) 0.0195(10) 0.0205(10) -0.0018(8) 0.0049(8) 0.0020(8)
O1W 0.0261(11) 0.0187(10) 0.0349(11) -0.0030(9) 0.0087(9) 0.0008(8)
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'
Cd Cd -0.8075 1.2024 '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'
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
N3 Cd1 O1 . . 77.62(5) ?
N3 Cd1 Cl1 . . 142.63(5) y
O1 Cd1 Cl1 . . 94.93(4) ?
N3 Cd1 Cl2 . . 111.23(5) ?
O1 Cd1 Cl2 . . 104.82(4) ?
Cl1 Cd1 Cl2 . . 106.087(16) ?
N3 Cd1 Cl3 . . 84.54(4) ?
O1 Cd1 Cl3 . . 161.00(4) y
Cl1 Cd1 Cl3 . . 95.335(15) ?
Cl2 Cd1 Cl3 . . 87.599(14) ?
O2 Cd2 N6 . . 76.15(5) ?
O2 Cd2 Cl4 . . 94.60(4) ?
N6 Cd2 Cl4 . . 98.87(5) ?
O2 Cd2 Cl2 . . 159.61(4) y
N6 Cd2 Cl2 . . 91.46(4) ?
Cl4 Cd2 Cl2 . . 103.381(16) ?
O2 Cd2 Cl3 . 3_776 87.33(4) ?
N6 Cd2 Cl3 . 3_776 161.49(4) y
Cl4 Cd2 Cl3 . . 170.343(16) y
Cl4 Cd2 Cl3 . 3_776 90.613(15) ?
O2 Cd2 Cl3 . . 77.99(4) ?
N6 Cd2 Cl3 . . 85.47(4) ?
Cl2 Cd2 Cl3 . . 85.035(14) ?
Cl3 Cd2 Cl3 3_776 . 82.931(14) ?
Cd1 Cl2 Cd2 . . 94.958(15) y
Cd2 Cl3 Cd1 3_776 . 118.092(16) y
Cd2 Cl3 Cd2 3_776 . 97.069(14) y
Cd1 Cl3 Cd2 . . 87.825(14) y
C1 O1 Cd1 . . 106.61(12) ?
C12 O2 Cd2 . . 109.64(12) ?
C1 N1 N2 . . 108.41(15) ?
C1 N1 C4 . . 124.28(16) ?
N2 N1 C4 . . 121.00(15) ?
C2 N2 N1 . . 107.55(15) ?
C2 N2 C10 . . 124.72(17) ?
N1 N2 C10 . . 118.20(16) ?
C3 N3 Cd1 . . 107.89(12) ?
C3 N3 H3NA . . 116.3(19) ?
Cd1 N3 H3NA . . 104.2(19) ?
C3 N3 H3NB . . 113.2(16) ?
Cd1 N3 H3NB . . 108.9(16) ?
H3NA N3 H3NB . . 106(2) ?
C12 N4 N5 . . 108.87(15) ?
C12 N4 C15 . . 124.31(16) ?
N5 N4 C15 . . 122.94(15) ?
C13 N5 N4 . . 106.86(15) ?
C13 N5 C21 . . 123.36(16) ?
N4 N5 C21 . . 117.39(15) ?
C14 N6 Cd2 . . 104.86(12) ?
C14 N6 H6NA . . 111.8(18) ?
Cd2 N6 H6NA . . 109.1(18) ?
C14 N6 H6NB . . 113.7(18) ?
Cd2 N6 H6NB . . 110.6(18) ?
H6NA N6 H6NB . . 107(2) ?
O1 C1 N1 . . 125.05(18) ?
O1 C1 C3 . . 128.77(18) ?
N1 C1 C3 . . 106.15(16) ?
N2 C2 C3 . . 108.73(17) ?
N2 C2 C11 . . 121.87(17) ?
C3 C2 C11 . . 129.40(19) ?
C2 C3 C1 . . 108.52(17) ?
C2 C3 N3 . . 132.32(18) ?
C1 C3 N3 . . 119.10(17) ?
C9 C4 C5 . . 121.40(19) ?
C9 C4 N1 . . 118.13(17) ?
C5 C4 N1 . . 120.42(17) ?
C6 C5 C4 . . 118.96(19) ?
C6 C5 H5 . . 120.5 ?
C4 C5 H5 . . 120.5 ?
C7 C6 C5 . . 120.39(19) ?
C7 C6 H6 . . 119.8 ?
C5 C6 H6 . . 119.8 ?
C6 C7 C8 . . 120.1(2) ?
C6 C7 H7 . . 119.9 ?
C8 C7 H7 . . 119.9 ?
C7 C8 C9 . . 120.4(2) ?
C7 C8 H8 . . 119.8 ?
C9 C8 H8 . . 119.8 ?
C4 C9 C8 . . 118.74(19) ?
C4 C9 H9 . . 120.6 ?
C8 C9 H9 . . 120.6 ?
N2 C10 H10A . . 109.5 ?
N2 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
N2 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
C2 C11 H11A . . 109.5 ?
C2 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
C2 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
O2 C12 N4 . . 124.29(18) ?
O2 C12 C14 . . 128.91(18) ?
N4 C12 C14 . . 106.78(16) ?
C14 C13 N5 . . 109.23(17) ?
C14 C13 C22 . . 128.88(18) ?
N5 C13 C22 . . 121.85(17) ?
C13 C14 C12 . . 107.75(17) ?
C13 C14 N6 . . 132.43(18) ?
C12 C14 N6 . . 119.82(17) ?
C20 C15 C16 . . 121.33(18) ?
C20 C15 N4 . . 121.20(17) ?
C16 C15 N4 . . 117.43(17) ?
C15 C16 C17 . . 119.07(18) ?
C15 C16 H16 . . 120.5 ?
C17 C16 H16 . . 120.5 ?
C18 C17 C16 . . 120.26(19) ?
C18 C17 H17 . . 119.9 ?
C16 C17 H17 . . 119.9 ?
C19 C18 C17 . . 119.89(19) ?
C19 C18 H18 . . 120.1 ?
C17 C18 H18 . . 120.1 ?
C18 C19 C20 . . 120.74(19) ?
C18 C19 H19 . . 119.6 ?
C20 C19 H19 . . 119.6 ?
C15 C20 C19 . . 118.67(19) ?
C15 C20 H20 . . 120.7 ?
C19 C20 H20 . . 120.7 ?
N5 C21 H21A . . 109.5 ?
N5 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
N5 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
C13 C22 H22A . . 109.5 ?
C13 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C13 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
H1WA O1W H1WB . . 101(3) ?
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
Cd1 O1 . 2.3498(14) y
Cd1 N3 . 2.2863(17) y
Cd1 Cl1 . 2.4486(5) y
Cd1 Cl2 . 2.5396(5) y
Cd1 Cl3 . 2.6908(5) y
Cd2 O2 . 2.3107(13) y
Cd2 N6 . 2.4346(17) y
Cd2 Cl2 . 2.5929(5) y
Cd2 Cl3 3_776 2.6734(5) y
Cd2 Cl3 . 2.7631(5) y
Cd2 Cl4 . 2.5157(5) y
Cd1 Cd2 . 3.7831(5) y
Cd2 Cd2 3_776 4.0745(4) y
Cd1 Cd2 3_776 4.6003(4) y
O1 C1 . 1.261(2) ?
O2 C12 . 1.259(2) ?
N1 C1 . 1.378(2) ?
N1 N2 . 1.403(2) ?
N1 C4 . 1.428(2) ?
N2 C2 . 1.361(3) ?
N2 C10 . 1.465(3) ?
N3 C3 . 1.425(3) ?
N3 H3NA . 0.88(3) ?
N3 H3NB . 0.88(3) ?
N4 C12 . 1.367(2) ?
N4 N5 . 1.400(2) ?
N4 C15 . 1.425(2) ?
N5 C13 . 1.370(2) ?
N5 C21 . 1.473(2) ?
N6 C14 . 1.430(2) ?
N6 H6NA . 0.87(3) ?
N6 H6NB . 0.86(3) ?
C1 C3 . 1.412(3) ?
C2 C3 . 1.367(3) ?
C2 C11 . 1.485(3) ?
C4 C9 . 1.386(3) ?
C4 C5 . 1.390(3) ?
C5 C6 . 1.386(3) ?
C5 H5 . 0.9500 ?
C6 C7 . 1.382(3) ?
C6 H6 . 0.9500 ?
C7 C8 . 1.387(3) ?
C7 H7 . 0.9500 ?
C8 C9 . 1.391(3) ?
C8 H8 . 0.9500 ?
C9 H9 . 0.9500 ?
C10 H10A . 0.9800 ?
C10 H10B . 0.9800 ?
C10 H10C . 0.9800 ?
C11 H11A . 0.9800 ?
C11 H11B . 0.9800 ?
C11 H11C . 0.9800 ?
C12 C14 . 1.413(3) ?
C13 C14 . 1.367(3) ?
C13 C22 . 1.482(3) ?
C15 C20 . 1.388(3) ?
C15 C16 . 1.388(3) ?
C16 C17 . 1.391(3) ?
C16 H16 . 0.9500 ?
C17 C18 . 1.387(3) ?
C17 H17 . 0.9500 ?
C18 C19 . 1.383(3) ?
C18 H18 . 0.9500 ?
C19 C20 . 1.392(3) ?
C19 H19 . 0.9500 ?
C20 H20 . 0.9500 ?
C21 H21A . 0.9800 ?
C21 H21B . 0.9800 ?
C21 H21C . 0.9800 ?
C22 H22A . 0.9800 ?
C22 H22B . 0.9800 ?
C22 H22C . 0.9800 ?
O1W H1WA . 0.85(4) ?
O1W H1WB . 0.89(4) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N3 H3NA O2 3_776 0.88(3) 1.89(3) 2.747(2) 166(3) yes
N6 H6NA Cl1 . 0.87(3) 2.54(3) 3.4073(19) 172(2) yes
N6 H6NB Cl1 3_676 0.86(3) 2.73(3) 3.3718(18) 133(2) yes
O1W H1WA Cl4 3_676 0.85(4) 2.45(4) 3.292(2) 176(4) yes
O1W H1WB Cl1 . 0.89(4) 2.34(4) 3.220(2) 168(3) yes
C11 H11A Cl2 2_645 0.98 2.82 3.732(2) 156 yes
C16 H16 Cl2 3_776 0.95 2.82 3.589(2) 138 yes
C21 H21C Cl4 2_646 0.98 2.69 3.647(2) 165 yes
C22 H22C O1 3_676 0.98 2.51 3.417(3) 154 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
C1 N1 N2 C2 . . . . -8.1(2) ?
C4 N1 N2 C2 . . . . -161.26(17) ?
C1 N1 N2 C10 . . . . -155.99(17) ?
C4 N1 N2 C10 . . . . 50.8(2) ?
C12 N4 N5 C13 . . . . 7.4(2) ?
C15 N4 N5 C13 . . . . 166.03(17) ?
C12 N4 N5 C21 . . . . 150.92(17) ?
C15 N4 N5 C21 . . . . -50.4(2) ?
Cd1 O1 C1 N1 . . . . 178.55(15) ?
Cd1 O1 C1 C3 . . . . 0.8(2) ?
N2 N1 C1 O1 . . . . -172.91(17) ?
C4 N1 C1 O1 . . . . -20.8(3) ?
N2 N1 C1 C3 . . . . 5.3(2) ?
C4 N1 C1 C3 . . . . 157.38(17) ?
N1 N2 C2 C3 . . . . 7.6(2) ?
C10 N2 C2 C3 . . . . 152.94(19) ?
N1 N2 C2 C11 . . . . -172.06(17) ?
C10 N2 C2 C11 . . . . -26.8(3) ?
N2 C2 C3 C1 . . . . -4.4(2) ?
C11 C2 C3 C1 . . . . 175.25(19) ?
N2 C2 C3 N3 . . . . 172.5(2) ?
C11 C2 C3 N3 . . . . -7.8(4) ?
O1 C1 C3 C2 . . . . 177.47(19) ?
N1 C1 C3 C2 . . . . -0.6(2) ?
O1 C1 C3 N3 . . . . 0.1(3) ?
N1 C1 C3 N3 . . . . -178.00(16) ?
Cd1 N3 C3 C2 . . . . -177.59(18) ?
Cd1 N3 C3 C1 . . . . -0.9(2) ?
C1 N1 C4 C9 . . . . 68.2(2) ?
N2 N1 C4 C9 . . . . -142.99(18) ?
C1 N1 C4 C5 . . . . -109.2(2) ?
N2 N1 C4 C5 . . . . 39.6(3) ?
C9 C4 C5 C6 . . . . -0.6(3) ?
N1 C4 C5 C6 . . . . 176.71(17) ?
C4 C5 C6 C7 . . . . -0.5(3) ?
C5 C6 C7 C8 . . . . 0.8(3) ?
C6 C7 C8 C9 . . . . 0.0(3) ?
C5 C4 C9 C8 . . . . 1.4(3) ?
N1 C4 C9 C8 . . . . -175.99(18) ?
C7 C8 C9 C4 . . . . -1.1(3) ?
Cd2 O2 C12 N4 . . . . 173.58(15) ?
Cd2 O2 C12 C14 . . . . -8.5(2) ?
N5 N4 C12 O2 . . . . 172.46(17) ?
C15 N4 C12 O2 . . . . 14.2(3) ?
N5 N4 C12 C14 . . . . -5.9(2) ?
C15 N4 C12 C14 . . . . -164.13(17) ?
N4 N5 C13 C14 . . . . -6.0(2) ?
C21 N5 C13 C14 . . . . -146.82(17) ?
N4 N5 C13 C22 . . . . 172.07(17) ?
C21 N5 C13 C22 . . . . 31.3(3) ?
N5 C13 C14 C12 . . . . 2.5(2) ?
C22 C13 C14 C12 . . . . -175.43(19) ?
N5 C13 C14 N6 . . . . -177.43(19) ?
C22 C13 C14 N6 . . . . 4.7(4) ?
O2 C12 C14 C13 . . . . -176.07(19) ?
N4 C12 C14 C13 . . . . 2.1(2) ?
O2 C12 C14 N6 . . . . 3.8(3) ?
N4 C12 C14 N6 . . . . -177.94(16) ?
Cd2 N6 C14 C13 . . . . -177.09(18) ?
Cd2 N6 C14 C12 . . . . 3.0(2) ?
C12 N4 C15 C20 . . . . 123.4(2) ?
N5 N4 C15 C20 . . . . -32.0(3) ?
C12 N4 C15 C16 . . . . -54.3(3) ?
N5 N4 C15 C16 . . . . 150.31(17) ?
C20 C15 C16 C17 . . . . -1.9(3) ?
N4 C15 C16 C17 . . . . 175.82(17) ?
C15 C16 C17 C18 . . . . 2.2(3) ?
C16 C17 C18 C19 . . . . -0.8(3) ?
C17 C18 C19 C20 . . . . -1.0(3) ?
C16 C15 C20 C19 . . . . 0.2(3) ?
N4 C15 C20 C19 . . . . -177.46(18) ?
C18 C19 C20 C15 . . . . 1.3(3) ?