#------------------------------------------------------------------------------
#$Date: 2019-06-12 07:42:34 +0300 (Wed, 12 Jun 2019) $
#$Revision: 215872 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/13/1551354.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_1551354
loop_
_publ_author_name
'Nithya, Palanivelu'
'Govindarajan, Subbiah'
'Simpson, Jim'
_publ_section_title
;
Bis[benzyl
2-(heptan-4-ylidene)hydrazine-1-carboxylate]bis(thiocyanato)cobalt(II)
;
_journal_coeditor_code HB4299
_journal_issue 6
_journal_name_full IUCrData
_journal_page_first x190812
_journal_paper_doi 10.1107/S2414314619008125
_journal_volume 4
_journal_year 2019
_chemical_formula_iupac '[Co (N C S)2 (C15 H22 N2 O2)2]'
_chemical_formula_moiety 'C32 H44 Co N6 O4 S2'
_chemical_formula_sum 'C32 H44 Co N6 O4 S2'
_chemical_formula_weight 699.78
_chemical_name_systematic
;
Bis[benzyl
2-(heptan-4-ylidene)hydrazine-1-carboxylate]bis(thiocyanato)cobalt(II)
;
_space_group_crystal_system monoclinic
_space_group_IT_number 14
_space_group_name_Hall '-P 2ybc'
_space_group_name_H-M_alt 'P 1 21/c 1'
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_atom_sites_solution_hydrogens mixed
_audit_creation_method SHELXL-2018/1
_cell_angle_alpha 90
_cell_angle_beta 106.154(13)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 23.194(3)
_cell_length_b 9.8250(10)
_cell_length_c 16.475(2)
_cell_measurement_reflns_used 2699
_cell_measurement_temperature 100(2)
_cell_measurement_theta_max 72.6700
_cell_measurement_theta_min 3.9310
_cell_volume 3606.1(8)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_molecular_graphics
;
Mercury (Macrae et al., 2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015), enCIFer (Allen et al.,
2004),
PLATON (Spek, 2009) and publCIF (Westrip 2010)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015) and TITAN (Hunter & Simpson, 1999)
;
_computing_structure_solution
;
SIR2011 (Burla et al., 2012)
;
_diffrn_ambient_temperature 100(2)
_diffrn_detector_area_resol_mean 5.1725
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type 'Agilent SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_type CuK\a
_diffrn_radiation_wavelength 1.54184
_diffrn_reflns_av_R_equivalents 0.1532
_diffrn_reflns_av_unetI/netI 0.1055
_diffrn_reflns_limit_h_max 28
_diffrn_reflns_limit_h_min -28
_diffrn_reflns_limit_k_max 12
_diffrn_reflns_limit_k_min -11
_diffrn_reflns_limit_l_max 20
_diffrn_reflns_limit_l_min -19
_diffrn_reflns_number 34985
_diffrn_reflns_theta_full 67.684
_diffrn_reflns_theta_max 74.360
_diffrn_reflns_theta_min 3.969
_diffrn_source 'sealed X-ray tube'
_diffrn_standards_number 0
_exptl_absorpt_coefficient_mu 5.158
_exptl_absorpt_correction_T_max 0.912
_exptl_absorpt_correction_T_min 0.839
_exptl_absorpt_correction_type gaussian
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour 'olive green'
_exptl_crystal_density_diffrn 1.289
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description block
_exptl_crystal_F_000 1476
_exptl_crystal_size_max 0.21
_exptl_crystal_size_mid 0.15
_exptl_crystal_size_min 0.11
_refine_diff_density_max 1.192
_refine_diff_density_min -0.617
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.070
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 419
_refine_ls_number_reflns 7198
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.070
_refine_ls_R_factor_all 0.1533
_refine_ls_R_factor_gt 0.0943
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0923P)^2^+14.0183P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.2230
_refine_ls_wR_factor_ref 0.2625
_reflns_number_gt 4299
_reflns_number_total 7198
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file hb4299sup1.cif
_cod_data_source_block I
_cod_database_code 1551354
_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 0.411
_shelx_estimated_absorpt_t_max 0.601
_shelx_hkl_file
;
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-14 0 19 1016.72 539.917 10
-13 0 19-735.785 545.206 10
-12 0 19-135.622 484.775 10
-11 0 19 941.408 592.310 10
-10 0 19 579.931 539.903 10
-9 0 19 797.401 558.488 10
-8 0 19 508.241 543.744 10
-7 0 19 593.050 542.836 10
-6 0 19-195.002 482.474 10
-5 0 19 59.7891 461.657 10
-4 0 19-1683.77 605.312 10
-16 1 19-467.119 406.625 10
-15 1 19 70.2850 452.819 10
15 1 -19 1002.38 488.121 19
-14 1 19 683.469 533.499 10
14 1 -19 1042.26 508.029 19
-13 1 19 1784.04 614.861 10
13 1 -19 2185.91 596.446 19
-12 1 19-306.381 493.903 10
12 1 -19-1033.94 531.793 19
-11 1 19 5277.97 868.892 10
-10 1 19 3381.70 874.454 10
-9 1 19 551.657 592.056 10
-8 1 19 2651.66 713.907 10
-7 1 19 1268.77 647.398 10
-6 1 19 1040.00 593.224 10
-5 1 19 662.625 558.115 10
-4 1 19 940.644 593.917 10
-3 1 19 2707.99 663.213 10
-2 1 19-1210.55 573.898 10
-1 1 19 3644.98 658.601 10
0 1 19 245.637 389.705 10
-2 1 -19 872.930 523.027 16
-3 1 -19 2478.26 606.505 16
-16 2 19-244.897 357.100 10
-15 2 19 112.954 391.786 10
15 2 -19 2069.02 567.199 19
-14 2 19 322.042 439.595 10
14 2 -19-88.2698 434.276 19
-13 2 19 306.882 468.509 10
-13 -2 19 640.703 532.403 17
13 2 -19-108.218 504.419 19
-12 -2 19 922.544 558.117 17
12 2 -19 411.416 456.182 19
-11 2 19 478.724 495.288 10
-11 -2 19 1716.67 703.969 17
11 2 -19 1866.41 633.746 19
-10 2 19 3100.03 763.671 10
-10 -2 19 5151.36 895.939 17
10 2 -19 5025.70 911.045 19
-9 2 19 2573.77 796.762 10
-9 -2 19 2411.02 808.133 17
9 2 -19 192.122 537.867 19
-8 2 19 2080.24 727.454 10
-7 2 19 2358.76 741.395 10
-6 2 19 2852.95 772.362 10
-5 2 19 1854.05 628.343 10
-4 2 19 1051.72 523.745 10
-3 2 19-168.698 451.828 10
-2 2 19-796.884 515.804 10
-1 2 19-59.4561 402.322 10
0 2 19 1698.33 498.158 10
-1 2 -19-399.656 464.750 16
-2 2 -19-50.7524 423.195 16
-15 3 19 731.782 401.982 10
-14 3 19 199.415 374.891 10
-14 -3 19-765.609 458.340 17
14 3 -19-78.2914 392.811 19
-13 3 19 280.067 392.784 10
-13 -3 19 589.669 487.960 17
13 3 -19 270.532 477.053 19
-12 3 19 8.64793 435.296 10
-12 -3 19 634.130 461.949 17
12 3 -19-123.649 476.921 19
-11 3 19 1791.53 569.964 10
-11 -3 19 3728.61 767.850 17
11 3 -19 3363.54 768.433 19
-10 3 19 1694.31 644.719 10
10 3 -19 1454.06 660.624 19
-9 3 19 4497.79 812.698 10
-9 -3 19 6597.17 1004.75 17
9 3 -19 7530.63 1041.33 19
-8 -3 19 3289.50 904.656 17
-8 3 19 4114.15 864.399 10
8 3 -19 2727.77 857.364 19
-7 3 19 1785.68 659.313 10
7 3 -19 1670.99 622.437 19
-6 3 19 925.837 572.741 10
-5 3 19 933.011 522.388 10
-4 3 19-34.5848 423.979 10
-3 3 19 1724.66 535.056 10
-2 3 19 854.766 427.265 10
1 3 -19-1463.61 619.897 16
-1 3 19 1012.71 441.470 10
0 3 -19 580.194 478.414 16
0 3 19 1426.66 425.766 10
-12 4 19 306.403 347.042 10
-12 -4 19 1832.04 528.355 17
-11 4 19 1297.81 470.481 10
-11 -4 19 841.712 497.077 17
-10 4 19 1357.33 506.564 10
-10 -4 19 417.918 482.881 17
10 4 -19 141.146 442.962 19
-9 4 19 915.386 453.203 10
-9 -4 19-226.119 426.407 17
9 4 -19 300.553 428.369 19
-8 4 19 1723.95 543.366 10
8 4 -19 920.945 520.009 19
-7 4 19 1734.02 541.825 10
-6 4 19 119.200 393.456 10
-5 4 19-415.831 403.916 10
-4 4 19 853.467 416.416 10
-3 4 19 616.161 376.506 10
-9 2 20 1348.15 457.030 10
-8 2 20 712.671 412.037 10
-7 2 20 146.336 333.432 10
0 0 0 0.00 0.00 0
TITL CDP in P2(1)/c
REM P2(1)/c (#14 in standard setting)
CELL 1.54184 23.194102 9.824533 16.475212 90.0000 106.1542 90.0000
ZERR 5.00 0.002641 0.000738 0.001971 0.0000 0.0127 0.0000
LATT 1
SYMM -x, y+1/2,-z+1/2
SFAC C H N O S Co
UNIT 160.00 220.00 30.00 10.00 10.00 5.00
TREF
HKLF 4
END
;
_shelx_hkl_checksum 8635
_shelx_res_file
;
TITL CDP in P2(1)/c
cdp.res
created by SHELXL-2018/1 at 14:51:46 on 28-May-2019
REM Shelx file produced by Sir2011 on Thu Sep 11 2014 at 08:09:33
REM Structure name: cdp
REM iregular colourless block
CELL 1.54184 23.1940 9.8250 16.4750 90.0000 106.1540 90.0000
ZERR 4 0.0030 0.0010 0.0020 0.0000 0.0130 0.0000
LATT 1
SYMM -X,1/2+Y,1/2-Z
SFAC C H N O S Co
UNIT 128 176 24 16 8 4
TEMP -173
SIZE 0.2097 0.1471 0.1098
OMIT -5 0 12
L.S. 12
BOND $H
CONF
ACTA
FMAP 2
PLAN 5
EQIV $1 -x,-1/2+y,1/2-z
EQIV $2 1-x,1/2+y,1/2-z
EQIV $3 -x,-y,-z
EQIV $4 1-x,-y,1-z
HTAB C15 O12
HTAB C25 O22
HTAB N12 S1_$1
HTAB C121 S1_$1
HTAB N22 S2_$2
HTAB C25 S2_$2
HTAB C124 O11_$3
HTAB C221 O21_$4
MPLA N11 N12 O11 C11 O12 C13 C14 C15 C16 C17 C18 C19
MPLA N21 N22 O21 C21 O22 C23 C24 C25 C26 C27 C28 C29
WGHT 0.092300 14.018302
FVAR 2.56607
CO1 6 0.000000 0.000000 0.000000 10.50000 0.02938 0.03299 =
0.02967 0.00015 0.01252 -0.00110
N11 3 0.013712 -0.153622 0.101255 11.00000 0.03474 0.03461 =
0.03068 -0.00120 0.01457 -0.00130
C12 1 -0.008369 -0.273085 0.107195 11.00000 0.03406 0.03555 =
0.03250 -0.00190 0.01774 -0.00227
C121 1 0.010951 -0.360859 0.184635 11.00000 0.04003 0.02707 =
0.03940 -0.00197 0.01815 -0.00598
AFIX 23
H12A 2 -0.021053 -0.427640 0.184426 11.00000 -1.20000
H12B 2 0.016911 -0.303327 0.235640 11.00000 -1.20000
AFIX 0
C122 1 0.069784 -0.437292 0.188280 11.00000 0.04291 0.04756 =
0.03806 -0.00063 0.01582 0.00898
AFIX 23
H12C 2 0.065812 -0.483492 0.133592 11.00000 -1.20000
H12D 2 0.103087 -0.370939 0.197190 11.00000 -1.20000
AFIX 0
C123 1 0.084656 -0.541573 0.258609 11.00000 0.06433 0.04982 =
0.04623 0.00007 0.02128 0.02092
AFIX 137
H12E 2 0.083817 -0.498159 0.311823 11.00000 -1.50000
H12F 2 0.124762 -0.578869 0.264194 11.00000 -1.50000
H12G 2 0.055024 -0.615241 0.245368 11.00000 -1.50000
AFIX 0
C124 1 -0.053780 -0.328730 0.032294 11.00000 0.03666 0.03734 =
0.03869 -0.00077 0.01645 -0.00134
AFIX 23
H12H 2 -0.045942 -0.426947 0.027124 11.00000 -1.20000
H12I 2 -0.049392 -0.282823 -0.019149 11.00000 -1.20000
AFIX 0
C125 1 -0.117997 -0.310359 0.037121 11.00000 0.03741 0.04465 =
0.05168 0.00732 0.01482 0.00326
AFIX 23
H12J 2 -0.128347 -0.212379 0.032133 11.00000 -1.20000
H12K 2 -0.120808 -0.342201 0.092904 11.00000 -1.20000
AFIX 0
C126 1 -0.163053 -0.388749 -0.032382 11.00000 0.04329 0.04799 =
0.04295 0.00936 0.01151 -0.00851
AFIX 137
H12L 2 -0.157943 -0.363491 -0.087509 11.00000 -1.50000
H12M 2 -0.203926 -0.366375 -0.030912 11.00000 -1.50000
H12N 2 -0.156212 -0.486701 -0.023340 11.00000 -1.50000
AFIX 0
N12 3 0.057270 -0.103738 0.171173 11.00000 0.03444 0.03529 =
0.02792 0.00641 0.00773 -0.00372
H12 2 0.069866 -0.135655 0.220684 11.00000 -1.20000
O11 4 0.080635 0.059997 0.088335 11.00000 0.03451 0.03378 =
0.03032 -0.00058 0.01186 -0.00307
C11 1 0.089708 0.002576 0.156079 11.00000 0.03121 0.03471 =
0.02620 0.00009 0.01251 0.00229
O12 4 0.132703 0.038858 0.225327 11.00000 0.03194 0.03596 =
0.03165 0.00010 0.00961 -0.00440
C13 1 0.170342 0.150330 0.210569 11.00000 0.03238 0.03491 =
0.03480 0.00056 0.01314 -0.00697
AFIX 23
H13A 2 0.145852 0.234005 0.196051 11.00000 -1.20000
H13B 2 0.186039 0.127334 0.162198 11.00000 -1.20000
AFIX 0
C14 1 0.221345 0.175682 0.286726 11.00000 0.03155 0.03913 =
0.03785 -0.00582 0.01722 -0.00133
C15 1 0.236618 0.095158 0.357804 11.00000 0.03876 0.04297 =
0.03775 -0.00711 0.01385 -0.00478
AFIX 43
H15 2 0.212777 0.017778 0.360963 11.00000 -1.20000
AFIX 0
C16 1 0.286496 0.125075 0.425351 11.00000 0.04633 0.04010 =
0.04478 0.00456 0.01226 0.00765
AFIX 43
H16 2 0.296721 0.068016 0.473807 11.00000 -1.20000
AFIX 0
C17 1 0.320898 0.238272 0.421248 11.00000 0.03293 0.04661 =
0.04164 -0.00457 0.00853 0.00248
AFIX 43
H17 2 0.355073 0.258792 0.466877 11.00000 -1.20000
AFIX 0
C18 1 0.305848 0.321337 0.351354 11.00000 0.03574 0.05542 =
0.05231 -0.00557 0.01741 -0.00478
AFIX 43
H18 2 0.329365 0.399711 0.349200 11.00000 -1.20000
AFIX 0
C19 1 0.256337 0.291126 0.283778 11.00000 0.03645 0.04400 =
0.04297 0.00425 0.01596 -0.00347
AFIX 43
H19 2 0.246196 0.348720 0.235564 11.00000 -1.20000
AFIX 0
N13 3 -0.043347 0.128878 0.062749 11.00000 0.03394 0.03200 =
0.03620 0.00024 0.01323 -0.00022
C110 1 -0.067719 0.213725 0.088015 11.00000 0.03482 0.02814 =
0.03145 0.00148 0.00533 -0.00517
S1 5 -0.105068 0.330190 0.124773 11.00000 0.04691 0.03439 =
0.03804 -0.00383 0.01082 0.00615
CO2 6 0.500000 0.000000 0.500000 10.50000 0.03190 0.03020 =
0.03307 0.00018 0.01520 -0.00110
N21 3 0.496022 0.186746 0.419749 11.00000 0.03794 0.02811 =
0.03297 -0.00016 0.01651 -0.00060
C22 1 0.532360 0.287402 0.421921 11.00000 0.04137 0.02972 =
0.04246 -0.00309 0.02010 -0.00033
C221 1 0.586701 0.299716 0.496065 11.00000 0.03133 0.02721 =
0.05214 0.00554 0.01947 -0.00531
AFIX 23
H22A 2 0.579237 0.251136 0.544811 11.00000 -1.20000
H22B 2 0.593417 0.396932 0.511629 11.00000 -1.20000
AFIX 0
C222 1 0.643795 0.241387 0.478566 11.00000 0.04228 0.04042 =
0.06323 0.00263 0.02081 -0.00109
AFIX 23
H22C 2 0.638771 0.142286 0.468111 11.00000 -1.20000
H22D 2 0.649752 0.284469 0.427178 11.00000 -1.20000
AFIX 0
C223 1 0.698520 0.266609 0.552486 11.00000 0.04450 0.07279 =
0.07598 0.02265 0.01602 -0.01189
AFIX 137
H22E 2 0.703882 0.364756 0.562330 11.00000 -1.50000
H22F 2 0.734119 0.228732 0.539771 11.00000 -1.50000
H22G 2 0.692954 0.222654 0.603170 11.00000 -1.50000
AFIX 0
C224 1 0.524214 0.396397 0.354584 11.00000 0.04051 0.03052 =
0.04358 -0.00067 0.02130 -0.00182
AFIX 23
H22H 2 0.504172 0.356725 0.298601 11.00000 -1.20000
H22I 2 0.563979 0.431013 0.353031 11.00000 -1.20000
AFIX 0
C225 1 0.486028 0.515257 0.373035 11.00000 0.04971 0.02972 =
0.04116 0.00398 0.02311 0.00294
AFIX 23
H22J 2 0.445356 0.481693 0.370723 11.00000 -1.20000
H22K 2 0.504616 0.550544 0.430677 11.00000 -1.20000
AFIX 0
C226 1 0.481130 0.630306 0.308888 11.00000 0.06035 0.02392 =
0.04701 -0.00200 0.02385 -0.00514
AFIX 137
H22L 2 0.521319 0.664875 0.311985 11.00000 -1.50000
H22M 2 0.456602 0.704064 0.321719 11.00000 -1.50000
H22N 2 0.462331 0.595675 0.251870 11.00000 -1.50000
AFIX 0
N22 3 0.447319 0.174440 0.349390 11.00000 0.04142 0.03073 =
0.03642 0.00615 0.01510 -0.00005
H22 2 0.434867 0.238474 0.304147 11.00000 -1.20000
O21 4 0.424839 -0.032103 0.395771 11.00000 0.03791 0.03419 =
0.03298 0.00451 0.01368 -0.00142
C21 1 0.415121 0.057835 0.341999 11.00000 0.03511 0.03642 =
0.02810 0.00117 0.01123 -0.00023
O22 4 0.372992 0.051738 0.268853 11.00000 0.04006 0.03570 =
0.03704 0.00146 0.01319 -0.00541
C23 1 0.336358 -0.069242 0.256576 11.00000 0.04369 0.02986 =
0.04414 0.00400 0.01201 -0.00864
AFIX 23
H23A 2 0.317866 -0.079440 0.303634 11.00000 -1.20000
H23B 2 0.361459 -0.150441 0.255731 11.00000 -1.20000
AFIX 0
C24 1 0.288217 -0.057651 0.174156 11.00000 0.03806 0.03315 =
0.03995 -0.00890 0.02056 -0.00159
C25 1 0.288689 0.040306 0.114070 11.00000 0.02764 0.03764 =
0.04017 -0.00363 0.01540 -0.00261
AFIX 43
H25 2 0.320617 0.104275 0.124184 11.00000 -1.20000
AFIX 0
C26 1 0.243162 0.045897 0.039537 11.00000 0.04212 0.03464 =
0.03709 -0.00143 0.01937 -0.00291
AFIX 43
H26 2 0.243128 0.115637 -0.000417 11.00000 -1.20000
AFIX 0
C27 1 0.197156 -0.050549 0.022637 11.00000 0.04277 0.04619 =
0.03735 -0.00480 0.01397 -0.00317
AFIX 43
H27 2 0.166382 -0.048600 -0.029316 11.00000 -1.20000
AFIX 0
C28 1 0.197009 -0.149325 0.082804 11.00000 0.04152 0.04071 =
0.04710 -0.00506 0.01289 -0.00621
AFIX 43
H28 2 0.165563 -0.214556 0.072367 11.00000 -1.20000
AFIX 0
C29 1 0.242169 -0.153387 0.157564 11.00000 0.04195 0.03694 =
0.04639 0.00157 0.01598 -0.00632
AFIX 43
H29 2 0.241882 -0.222004 0.198078 11.00000 -1.20000
AFIX 0
N23 3 0.552545 -0.081900 0.432062 11.00000 0.03733 0.03187 =
0.03918 -0.00081 0.01272 -0.00043
C210 1 0.582544 -0.101229 0.386241 11.00000 0.03252 0.03110 =
0.03460 -0.00884 0.01277 0.00008
S2 5 0.625381 -0.127669 0.324110 11.00000 0.03969 0.04620 =
0.04091 -0.00529 0.01929 0.00017
REM CDP in P2(1)/c
REM R1 = 0.0943 for 4299 Fo > 4sig(Fo) and 0.1533 for all 7198 data
REM 419 parameters refined using 0 restraints
REM Highest difference peak 1.192, deepest hole -0.617, 1-sigma level 0.109
HKLF 4
REM CDP in P2(1)/c
REM R1 = 0.0943 for 4299 Fo > 4sig(Fo) and 0.1533 for all 7198 data
REM 419 parameters refined using 0 restraints
END
WGHT 0.0924 14.0182
REM Highest difference peak 1.192, deepest hole -0.617, 1-sigma level 0.109
Q1 1 0.5381 -0.0005 0.4595 11.00000 0.05 1.19
Q2 1 0.5619 0.6690 0.4021 11.00000 0.05 0.88
Q3 1 -0.0380 -0.0175 0.0424 11.00000 0.05 0.75
Q4 1 0.3538 0.1692 0.1546 11.00000 0.05 0.75
Q5 1 0.0210 0.0445 0.0601 11.00000 0.05 0.68
;
_shelx_res_checksum 28632
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Co Co1 0.000000 0.000000 0.000000 0.0298(4) Uani d 1
N N11 0.0137(2) -0.1536(6) 0.1013(3) 0.0322(12) Uani d 1
C C12 -0.0084(3) -0.2731(7) 0.1072(4) 0.0323(15) Uani d 1
C C121 0.0110(3) -0.3609(7) 0.1846(4) 0.0341(15) Uani d 1
H H12A -0.021053 -0.427640 0.184426 0.041 Uiso calc 1
H H12B 0.016911 -0.303327 0.235640 0.041 Uiso calc 1
C C122 0.0698(3) -0.4373(8) 0.1883(5) 0.0419(17) Uani d 1
H H12C 0.065812 -0.483492 0.133592 0.050 Uiso calc 1
H H12D 0.103087 -0.370939 0.197190 0.050 Uiso calc 1
C C123 0.0847(4) -0.5416(9) 0.2586(5) 0.052(2) Uani d 1
H H12E 0.083817 -0.498159 0.311823 0.078 Uiso calc 1
H H12F 0.124762 -0.578869 0.264194 0.078 Uiso calc 1
H H12G 0.055024 -0.615241 0.245368 0.078 Uiso calc 1
C C124 -0.0538(3) -0.3287(8) 0.0323(4) 0.0364(15) Uani d 1
H H12H -0.045942 -0.426947 0.027124 0.044 Uiso calc 1
H H12I -0.049392 -0.282823 -0.019149 0.044 Uiso calc 1
C C125 -0.1180(3) -0.3104(8) 0.0371(5) 0.0441(18) Uani d 1
H H12J -0.128347 -0.212379 0.032133 0.053 Uiso calc 1
H H12K -0.120808 -0.342201 0.092904 0.053 Uiso calc 1
C C126 -0.1631(3) -0.3887(8) -0.0324(5) 0.0448(18) Uani d 1
H H12L -0.157943 -0.363491 -0.087509 0.067 Uiso calc 1
H H12M -0.203926 -0.366375 -0.030912 0.067 Uiso calc 1
H H12N -0.156212 -0.486701 -0.023340 0.067 Uiso calc 1
N N12 0.0573(3) -0.1037(6) 0.1712(4) 0.0327(12) Uani d 1
H H12 0.070(3) -0.136(8) 0.221(5) 0.039 Uiso d 1
O O11 0.0806(2) 0.0600(5) 0.0883(3) 0.0323(10) Uani d 1
C C11 0.0897(3) 0.0026(7) 0.1561(4) 0.0298(14) Uani d 1
O O12 0.1327(2) 0.0389(5) 0.2253(3) 0.0330(10) Uani d 1
C C13 0.1703(3) 0.1503(7) 0.2106(4) 0.0333(15) Uani d 1
H H13A 0.145852 0.234005 0.196051 0.040 Uiso calc 1
H H13B 0.186039 0.127334 0.162198 0.040 Uiso calc 1
C C14 0.2213(3) 0.1757(7) 0.2867(4) 0.0347(15) Uani d 1
C C15 0.2366(3) 0.0952(8) 0.3578(5) 0.0392(16) Uani d 1
H H15 0.212777 0.017778 0.360963 0.047 Uiso calc 1
C C16 0.2865(3) 0.1251(8) 0.4254(5) 0.0438(18) Uani d 1
H H16 0.296721 0.068016 0.473807 0.053 Uiso calc 1
C C17 0.3209(3) 0.2383(8) 0.4212(5) 0.0408(17) Uani d 1
H H17 0.355073 0.258792 0.466877 0.049 Uiso calc 1
C C18 0.3058(3) 0.3213(9) 0.3514(5) 0.0468(19) Uani d 1
H H18 0.329365 0.399711 0.349200 0.056 Uiso calc 1
C C19 0.2563(3) 0.2911(8) 0.2838(5) 0.0402(17) Uani d 1
H H19 0.246196 0.348720 0.235564 0.048 Uiso calc 1
N N13 -0.0433(2) 0.1289(6) 0.0627(4) 0.0333(12) Uani d 1
C C110 -0.0677(3) 0.2137(7) 0.0880(4) 0.0323(14) Uani d 1
S S1 -0.10507(8) 0.33019(19) 0.12477(11) 0.0400(4) Uani d 1
Co Co2 0.500000 0.000000 0.500000 0.0305(4) Uani d 1
N N21 0.4960(2) 0.1867(6) 0.4197(3) 0.0317(12) Uani d 1
C C22 0.5324(3) 0.2874(7) 0.4219(5) 0.0362(16) Uani d 1
C C221 0.5867(3) 0.2997(7) 0.4961(5) 0.0353(15) Uani d 1
H H22A 0.579237 0.251136 0.544811 0.042 Uiso calc 1
H H22B 0.593417 0.396932 0.511629 0.042 Uiso calc 1
C C222 0.6438(3) 0.2414(8) 0.4786(5) 0.0474(19) Uani d 1
H H22C 0.638771 0.142286 0.468111 0.057 Uiso calc 1
H H22D 0.649752 0.284469 0.427178 0.057 Uiso calc 1
C C223 0.6985(4) 0.2666(11) 0.5525(6) 0.065(3) Uani d 1
H H22E 0.703882 0.364756 0.562330 0.097 Uiso calc 1
H H22F 0.734119 0.228732 0.539771 0.097 Uiso calc 1
H H22G 0.692954 0.222654 0.603170 0.097 Uiso calc 1
C C224 0.5242(3) 0.3964(7) 0.3546(5) 0.0363(15) Uani d 1
H H22H 0.504172 0.356725 0.298601 0.044 Uiso calc 1
H H22I 0.563979 0.431013 0.353031 0.044 Uiso calc 1
C C225 0.4860(3) 0.5153(7) 0.3730(5) 0.0381(16) Uani d 1
H H22J 0.445356 0.481693 0.370723 0.046 Uiso calc 1
H H22K 0.504616 0.550544 0.430677 0.046 Uiso calc 1
C C226 0.4811(4) 0.6303(7) 0.3089(5) 0.0420(17) Uani d 1
H H22L 0.521319 0.664875 0.311985 0.063 Uiso calc 1
H H22M 0.456602 0.704064 0.321719 0.063 Uiso calc 1
H H22N 0.462331 0.595675 0.251870 0.063 Uiso calc 1
N N22 0.4473(3) 0.1744(6) 0.3494(4) 0.0353(13) Uani d 1
H H22 0.435(3) 0.238(8) 0.304(5) 0.042 Uiso d 1
O O21 0.4248(2) -0.0321(5) 0.3958(3) 0.0343(11) Uani d 1
C C21 0.4151(3) 0.0578(7) 0.3420(4) 0.0327(14) Uani d 1
O O22 0.3730(2) 0.0517(5) 0.2689(3) 0.0371(11) Uani d 1
C C23 0.3364(3) -0.0692(7) 0.2566(5) 0.0393(16) Uani d 1
H H23A 0.317866 -0.079440 0.303634 0.047 Uiso calc 1
H H23B 0.361459 -0.150441 0.255731 0.047 Uiso calc 1
C C24 0.2882(3) -0.0577(7) 0.1742(4) 0.0351(15) Uani d 1
C C25 0.2887(3) 0.0403(7) 0.1141(4) 0.0339(15) Uani d 1
H H25 0.320617 0.104275 0.124184 0.041 Uiso calc 1
C C26 0.2432(3) 0.0459(7) 0.0395(4) 0.0363(15) Uani d 1
H H26 0.243128 0.115637 -0.000417 0.044 Uiso calc 1
C C27 0.1972(3) -0.0505(8) 0.0226(5) 0.0415(17) Uani d 1
H H27 0.166382 -0.048600 -0.029316 0.050 Uiso calc 1
C C28 0.1970(3) -0.1493(8) 0.0828(5) 0.0430(17) Uani d 1
H H28 0.165563 -0.214556 0.072367 0.052 Uiso calc 1
C C29 0.2422(3) -0.1534(8) 0.1576(5) 0.0410(17) Uani d 1
H H29 0.241882 -0.222004 0.198078 0.049 Uiso calc 1
N N23 0.5525(3) -0.0819(6) 0.4321(4) 0.0357(13) Uani d 1
C C210 0.5825(3) -0.1012(7) 0.3862(4) 0.0320(14) Uani d 1
S S2 0.62538(8) -0.1277(2) 0.32411(12) 0.0406(4) Uani d 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
Co1 0.0294(7) 0.0330(9) 0.0297(8) -0.0011(7) 0.0125(6) 0.0001(7)
N11 0.035(3) 0.035(3) 0.031(3) -0.001(2) 0.015(2) -0.001(2)
C12 0.034(3) 0.036(4) 0.032(3) -0.002(3) 0.018(3) -0.002(3)
C121 0.040(4) 0.027(4) 0.039(4) -0.006(3) 0.018(3) -0.002(3)
C122 0.043(4) 0.048(5) 0.038(4) 0.009(3) 0.016(3) -0.001(3)
C123 0.064(5) 0.050(5) 0.046(5) 0.021(4) 0.021(4) 0.000(4)
C124 0.037(4) 0.037(4) 0.039(4) -0.001(3) 0.016(3) -0.001(3)
C125 0.037(4) 0.045(5) 0.052(5) 0.003(3) 0.015(3) 0.007(4)
C126 0.043(4) 0.048(5) 0.043(4) -0.009(4) 0.012(3) 0.009(4)
N12 0.034(3) 0.035(3) 0.028(3) -0.004(2) 0.008(2) 0.006(2)
O11 0.035(2) 0.034(3) 0.030(2) -0.003(2) 0.0119(19) -0.001(2)
C11 0.031(3) 0.035(4) 0.026(3) 0.002(3) 0.013(3) 0.000(3)
O12 0.032(2) 0.036(3) 0.032(2) -0.0044(19) 0.0096(19) 0.000(2)
C13 0.032(3) 0.035(4) 0.035(4) -0.007(3) 0.013(3) 0.001(3)
C14 0.032(3) 0.039(4) 0.038(4) -0.001(3) 0.017(3) -0.006(3)
C15 0.039(4) 0.043(4) 0.038(4) -0.005(3) 0.014(3) -0.007(3)
C16 0.046(4) 0.040(4) 0.045(4) 0.008(3) 0.012(3) 0.005(3)
C17 0.033(3) 0.047(5) 0.042(4) 0.002(3) 0.009(3) -0.005(3)
C18 0.036(4) 0.055(5) 0.052(5) -0.005(4) 0.017(3) -0.006(4)
C19 0.036(4) 0.044(4) 0.043(4) -0.003(3) 0.016(3) 0.004(3)
N13 0.034(3) 0.032(3) 0.036(3) 0.000(2) 0.013(2) 0.000(2)
C110 0.035(3) 0.028(4) 0.031(3) -0.005(3) 0.005(3) 0.001(3)
S1 0.0469(10) 0.0344(10) 0.0380(9) 0.0061(8) 0.0108(8) -0.0038(7)
Co2 0.0319(8) 0.0302(8) 0.0331(8) -0.0011(7) 0.0152(6) 0.0002(7)
N21 0.038(3) 0.028(3) 0.033(3) -0.001(2) 0.017(2) 0.000(2)
C22 0.041(4) 0.030(4) 0.042(4) 0.000(3) 0.020(3) -0.003(3)
C221 0.031(3) 0.027(4) 0.052(4) -0.005(3) 0.019(3) 0.006(3)
C222 0.042(4) 0.040(5) 0.063(5) -0.001(3) 0.021(4) 0.003(4)
C223 0.044(5) 0.073(7) 0.076(7) -0.012(5) 0.016(4) 0.023(5)
C224 0.041(4) 0.031(4) 0.044(4) -0.002(3) 0.021(3) -0.001(3)
C225 0.050(4) 0.030(4) 0.041(4) 0.003(3) 0.023(3) 0.004(3)
C226 0.060(5) 0.024(4) 0.047(4) -0.005(3) 0.024(4) -0.002(3)
N22 0.041(3) 0.031(3) 0.036(3) 0.000(3) 0.015(3) 0.006(3)
O21 0.038(3) 0.034(3) 0.033(3) -0.001(2) 0.014(2) 0.005(2)
C21 0.035(3) 0.036(4) 0.028(3) 0.000(3) 0.011(3) 0.001(3)
O22 0.040(3) 0.036(3) 0.037(3) -0.005(2) 0.013(2) 0.001(2)
C23 0.044(4) 0.030(4) 0.044(4) -0.009(3) 0.012(3) 0.004(3)
C24 0.038(4) 0.033(4) 0.040(4) -0.002(3) 0.021(3) -0.009(3)
C25 0.028(3) 0.038(4) 0.040(4) -0.003(3) 0.015(3) -0.004(3)
C26 0.042(4) 0.035(4) 0.037(4) -0.003(3) 0.019(3) -0.001(3)
C27 0.043(4) 0.046(5) 0.037(4) -0.003(3) 0.014(3) -0.005(3)
C28 0.042(4) 0.041(4) 0.047(4) -0.006(3) 0.013(3) -0.005(3)
C29 0.042(4) 0.037(4) 0.046(4) -0.006(3) 0.016(3) 0.002(3)
N23 0.037(3) 0.032(3) 0.039(3) 0.000(2) 0.013(3) -0.001(2)
C210 0.033(3) 0.031(4) 0.035(4) 0.000(3) 0.013(3) -0.009(3)
S2 0.0397(9) 0.0462(11) 0.0409(10) 0.0002(8) 0.0193(8) -0.0053(8)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 '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
N13 Co1 N13 . 3 180.0
N13 Co1 O11 . . 86.8(2)
N13 Co1 O11 3 . 93.2(2)
N13 Co1 O11 . 3 93.2(2)
N13 Co1 O11 3 3 86.8(2)
O11 Co1 O11 . 3 180.0(3)
N13 Co1 N11 . . 91.7(2)
N13 Co1 N11 3 . 88.4(2)
O11 Co1 N11 . . 75.87(19)
O11 Co1 N11 3 . 104.13(19)
N13 Co1 N11 . 3 88.3(2)
N13 Co1 N11 3 3 91.6(2)
O11 Co1 N11 . 3 104.13(19)
O11 Co1 N11 3 3 75.87(19)
N11 Co1 N11 . 3 180.0
C12 N11 N12 . . 117.9(6)
C12 N11 Co1 . . 134.5(5)
N12 N11 Co1 . . 107.7(4)
N11 C12 C124 . . 118.3(6)
N11 C12 C121 . . 123.6(6)
C124 C12 C121 . . 118.0(6)
C12 C121 C122 . . 111.3(5)
C12 C121 H12A . . 109.4
C122 C121 H12A . . 109.4
C12 C121 H12B . . 109.4
C122 C121 H12B . . 109.4
H12A C121 H12B . . 108.0
C123 C122 C121 . . 111.7(6)
C123 C122 H12C . . 109.3
C121 C122 H12C . . 109.3
C123 C122 H12D . . 109.3
C121 C122 H12D . . 109.3
H12C C122 H12D . . 107.9
C122 C123 H12E . . 109.5
C122 C123 H12F . . 109.5
H12E C123 H12F . . 109.5
C122 C123 H12G . . 109.5
H12E C123 H12G . . 109.5
H12F C123 H12G . . 109.5
C12 C124 C125 . . 113.0(6)
C12 C124 H12H . . 109.0
C125 C124 H12H . . 109.0
C12 C124 H12I . . 109.0
C125 C124 H12I . . 109.0
H12H C124 H12I . . 107.8
C124 C125 C126 . . 112.1(6)
C124 C125 H12J . . 109.2
C126 C125 H12J . . 109.2
C124 C125 H12K . . 109.2
C126 C125 H12K . . 109.2
H12J C125 H12K . . 107.9
C125 C126 H12L . . 109.5
C125 C126 H12M . . 109.5
H12L C126 H12M . . 109.5
C125 C126 H12N . . 109.5
H12L C126 H12N . . 109.5
H12M C126 H12N . . 109.5
C11 N12 N11 . . 115.7(5)
C11 N12 H12 . . 114(5)
N11 N12 H12 . . 130(5)
C11 O11 Co1 . . 113.4(4)
O11 C11 O12 . . 123.8(6)
O11 C11 N12 . . 124.4(6)
O12 C11 N12 . . 111.7(5)
C11 O12 C13 . . 113.3(5)
O12 C13 C14 . . 110.9(5)
O12 C13 H13A . . 109.5
C14 C13 H13A . . 109.5
O12 C13 H13B . . 109.5
C14 C13 H13B . . 109.5
H13A C13 H13B . . 108.0
C15 C14 C19 . . 118.7(7)
C15 C14 C13 . . 125.3(6)
C19 C14 C13 . . 116.0(6)
C14 C15 C16 . . 121.2(7)
C14 C15 H15 . . 119.4
C16 C15 H15 . . 119.4
C17 C16 C15 . . 119.5(7)
C17 C16 H16 . . 120.2
C15 C16 H16 . . 120.2
C18 C17 C16 . . 120.2(7)
C18 C17 H17 . . 119.9
C16 C17 H17 . . 119.9
C17 C18 C19 . . 120.3(8)
C17 C18 H18 . . 119.9
C19 C18 H18 . . 119.9
C18 C19 C14 . . 120.1(7)
C18 C19 H19 . . 120.0
C14 C19 H19 . . 120.0
C110 N13 Co1 . . 169.8(5)
N13 C110 S1 . . 177.3(6)
N23 Co2 N23 . 3_656 180.0
N23 Co2 O21 . . 88.8(2)
N23 Co2 O21 3_656 . 91.2(2)
N23 Co2 O21 . 3_656 91.2(2)
N23 Co2 O21 3_656 3_656 88.8(2)
O21 Co2 O21 . 3_656 180.0
N23 Co2 N21 . . 86.1(2)
N23 Co2 N21 3_656 . 93.9(2)
O21 Co2 N21 . . 75.71(19)
O21 Co2 N21 3_656 . 104.29(19)
N23 Co2 N21 . 3_656 93.9(2)
N23 Co2 N21 3_656 3_656 86.1(2)
O21 Co2 N21 . 3_656 104.29(19)
O21 Co2 N21 3_656 3_656 75.71(19)
N21 Co2 N21 . 3_656 180.0
C22 N21 N22 . . 117.7(6)
C22 N21 Co2 . . 133.5(5)
N22 N21 Co2 . . 108.2(4)
N21 C22 C221 . . 118.6(6)
N21 C22 C224 . . 124.9(7)
C221 C22 C224 . . 116.5(6)
C22 C221 C222 . . 112.9(6)
C22 C221 H22A . . 109.0
C222 C221 H22A . . 109.0
C22 C221 H22B . . 109.0
C222 C221 H22B . . 109.0
H22A C221 H22B . . 107.8
C223 C222 C221 . . 111.1(7)
C223 C222 H22C . . 109.4
C221 C222 H22C . . 109.4
C223 C222 H22D . . 109.4
C221 C222 H22D . . 109.4
H22C C222 H22D . . 108.0
C222 C223 H22E . . 109.5
C222 C223 H22F . . 109.5
H22E C223 H22F . . 109.5
C222 C223 H22G . . 109.5
H22E C223 H22G . . 109.5
H22F C223 H22G . . 109.5
C22 C224 C225 . . 110.6(5)
C22 C224 H22H . . 109.5
C225 C224 H22H . . 109.5
C22 C224 H22I . . 109.5
C225 C224 H22I . . 109.5
H22H C224 H22I . . 108.1
C226 C225 C224 . . 111.0(6)
C226 C225 H22J . . 109.4
C224 C225 H22J . . 109.4
C226 C225 H22K . . 109.4
C224 C225 H22K . . 109.4
H22J C225 H22K . . 108.0
C225 C226 H22L . . 109.5
C225 C226 H22M . . 109.5
H22L C226 H22M . . 109.5
C225 C226 H22N . . 109.5
H22L C226 H22N . . 109.5
H22M C226 H22N . . 109.5
C21 N22 N21 . . 116.8(6)
C21 N22 H22 . . 117(5)
N21 N22 H22 . . 127(5)
C21 O21 Co2 . . 115.2(4)
O21 C21 O22 . . 124.4(7)
O21 C21 N22 . . 123.9(6)
O22 C21 N22 . . 111.6(6)
C21 O22 C23 . . 114.9(5)
O22 C23 C24 . . 109.0(6)
O22 C23 H23A . . 109.9
C24 C23 H23A . . 109.9
O22 C23 H23B . . 109.9
C24 C23 H23B . . 109.9
H23A C23 H23B . . 108.3
C25 C24 C29 . . 119.2(7)
C25 C24 C23 . . 123.2(6)
C29 C24 C23 . . 117.6(7)
C26 C25 C24 . . 120.5(7)
C26 C25 H25 . . 119.7
C24 C25 H25 . . 119.7
C25 C26 C27 . . 120.2(7)
C25 C26 H26 . . 119.9
C27 C26 H26 . . 119.9
C28 C27 C26 . . 119.1(7)
C28 C27 H27 . . 120.5
C26 C27 H27 . . 120.5
C29 C28 C27 . . 120.4(7)
C29 C28 H28 . . 119.8
C27 C28 H28 . . 119.8
C28 C29 C24 . . 120.5(7)
C28 C29 H29 . . 119.8
C24 C29 H29 . . 119.8
C210 N23 Co2 . . 165.6(6)
N23 C210 S2 . . 178.9(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Co1 N13 . 2.064(6)
Co1 N13 3 2.064(6)
Co1 O11 . 2.109(5)
Co1 O11 3 2.109(5)
Co1 N11 . 2.206(6)
Co1 N11 3 2.206(6)
N11 C12 . 1.295(9)
N11 N12 . 1.393(8)
C12 C124 . 1.486(10)
C12 C121 . 1.501(9)
C121 C122 . 1.544(9)
C121 H12A . 0.9900
C121 H12B . 0.9900
C122 C123 . 1.513(11)
C122 H12C . 0.9900
C122 H12D . 0.9900
C123 H12E . 0.9800
C123 H12F . 0.9800
C123 H12G . 0.9800
C124 C125 . 1.524(9)
C124 H12H . 0.9900
C124 H12I . 0.9900
C125 C126 . 1.527(11)
C125 H12J . 0.9900
C125 H12K . 0.9900
C126 H12L . 0.9800
C126 H12M . 0.9800
C126 H12N . 0.9800
N12 C11 . 1.350(9)
N12 H12 . 0.85(8)
O11 C11 . 1.216(8)
C11 O12 . 1.338(8)
O12 C13 . 1.462(8)
C13 C14 . 1.487(9)
C13 H13A . 0.9900
C13 H13B . 0.9900
C14 C15 . 1.375(10)
C14 C19 . 1.403(10)
C15 C16 . 1.395(11)
C15 H15 . 0.9500
C16 C17 . 1.381(11)
C16 H16 . 0.9500
C17 C18 . 1.375(11)
C17 H17 . 0.9500
C18 C19 . 1.391(11)
C18 H18 . 0.9500
C19 H19 . 0.9500
N13 C110 . 1.148(9)
C110 S1 . 1.649(7)
Co2 N23 . 2.036(6)
Co2 N23 3_656 2.036(6)
Co2 O21 . 2.103(5)
Co2 O21 3_656 2.103(5)
Co2 N21 . 2.248(6)
Co2 N21 3_656 2.248(6)
N21 C22 . 1.293(9)
N21 N22 . 1.380(8)
C22 C221 . 1.496(10)
C22 C224 . 1.515(10)
C221 C222 . 1.542(9)
C221 H22A . 0.9900
C221 H22B . 0.9900
C222 C223 . 1.515(12)
C222 H22C . 0.9900
C222 H22D . 0.9900
C223 H22E . 0.9800
C223 H22F . 0.9800
C223 H22G . 0.9800
C224 C225 . 1.546(9)
C224 H22H . 0.9900
C224 H22I . 0.9900
C225 C226 . 1.530(9)
C225 H22J . 0.9900
C225 H22K . 0.9900
C226 H22L . 0.9800
C226 H22M . 0.9800
C226 H22N . 0.9800
N22 C21 . 1.354(9)
N22 H22 . 0.96(8)
O21 C21 . 1.227(8)
C21 O22 . 1.325(8)
O22 C23 . 1.442(8)
C23 C24 . 1.503(10)
C23 H23A . 0.9900
C23 H23B . 0.9900
C24 C25 . 1.383(10)
C24 C29 . 1.392(10)
C25 C26 . 1.380(10)
C25 H25 . 0.9500
C26 C27 . 1.396(10)
C26 H26 . 0.9500
C27 C28 . 1.388(11)
C27 H27 . 0.9500
C28 C29 . 1.378(11)
C28 H28 . 0.9500
C29 H29 . 0.9500
N23 C210 . 1.176(8)
C210 S2 . 1.634(6)
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
N12 H12 S1 2_545 0.85(8) 2.47(8) 3.298(6) 166(7) yes
C121 H12B S1 2_545 0.99 2.93 3.786(7) 146 yes
N22 H22 S2 2_655 0.96(8) 2.55(8) 3.480(6) 164(6) yes
C25 H25 S2 2_655 0.95 2.94 3.811(7) 153 yes
C124 H12I O11 3 0.99 2.48 3.259(9) 135 yes
C221 H22A O21 3_656 0.99 2.38 3.229(8) 144 yes
C13 H13B Cg6 1_555 0.99 2.60 3.464(7) 145 y
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
N12 N11 C12 C124 -178.5(5)
Co1 N11 C12 C124 -0.2(9)
N12 N11 C12 C121 -0.8(9)
Co1 N11 C12 C121 177.6(4)
N11 C12 C121 C122 -81.0(8)
C124 C12 C121 C122 96.8(7)
C12 C121 C122 C123 -171.4(6)
N11 C12 C124 C125 -98.8(7)
C121 C12 C124 C125 83.3(8)
C12 C124 C125 C126 -170.3(6)
C12 N11 N12 C11 163.7(6)
Co1 N11 N12 C11 -15.0(6)
Co1 O11 C11 O12 -169.3(5)
Co1 O11 C11 N12 9.6(8)
N11 N12 C11 O11 4.6(10)
N11 N12 C11 O12 -176.3(5)
O11 C11 O12 C13 -3.3(9)
N12 C11 O12 C13 177.7(5)
C11 O12 C13 C14 -173.5(5)
O12 C13 C14 C15 8.2(9)
O12 C13 C14 C19 -172.4(6)
C19 C14 C15 C16 -1.3(10)
C13 C14 C15 C16 178.1(7)
C14 C15 C16 C17 0.6(11)
C15 C16 C17 C18 0.4(11)
C16 C17 C18 C19 -0.8(11)
C17 C18 C19 C14 0.2(11)
C15 C14 C19 C18 0.9(10)
C13 C14 C19 C18 -178.5(7)
N22 N21 C22 C221 -177.7(6)
Co2 N21 C22 C221 -8.0(9)
N22 N21 C22 C224 2.6(10)
Co2 N21 C22 C224 172.3(5)
N21 C22 C221 C222 97.9(7)
C224 C22 C221 C222 -82.4(8)
C22 C221 C222 C223 175.2(7)
N21 C22 C224 C225 88.3(8)
C221 C22 C224 C225 -91.4(7)
C22 C224 C225 C226 176.1(6)
C22 N21 N22 C21 170.0(6)
Co2 N21 N22 C21 -2.1(6)
Co2 O21 C21 O22 174.5(5)
Co2 O21 C21 N22 -3.8(8)
N21 N22 C21 O21 4.1(10)
N21 N22 C21 O22 -174.3(5)
O21 C21 O22 C23 2.1(10)
N22 C21 O22 C23 -179.5(6)
C21 O22 C23 C24 176.2(6)
O22 C23 C24 C25 12.5(9)
O22 C23 C24 C29 -169.4(6)
C29 C24 C25 C26 1.9(10)
C23 C24 C25 C26 -180.0(7)
C24 C25 C26 C27 -2.3(10)
C25 C26 C27 C28 1.8(11)
C26 C27 C28 C29 -1.0(11)
C27 C28 C29 C24 0.7(12)
C25 C24 C29 C28 -1.1(11)
C23 C24 C29 C28 -179.3(7)
_cod_database_fobs_code 1551354