#------------------------------------------------------------------------------
#$Date: 2020-08-15 04:49:27 +0300 (Sat, 15 Aug 2020) $
#$Revision: 255333 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/51/7705157.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7705157
loop_
_publ_author_name
'Massoud, Salah S.'
'Perez, Zoe E.'
'Courson, Jessica R.'
'Fischer, Roland C.'
'Mautner, Franz A.'
'Van\<co, J\'an'
'\<Cajan, Michal'
'Tr\'avn\'i\<cek, Zden\<ek'
_publ_section_title
;
 Slow magnetic relaxation in penta-coordinate cobalt(ii) field-induced
 single-ion magnets (SIMs) with easy-axis magnetic anisotropy
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D0DT02338H
_journal_year                    2020
_chemical_formula_moiety         'C23 H32 Co N7 O2 S, C H4 O, Cl O4'
_chemical_formula_sum            'C24 H36 Cl Co N7 O7 S'
_chemical_formula_weight         661.04
_chemical_name_common            '[Co(LN5)(NCS)])(ClO4)(MeOH)'
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-04-03 deposited with the CCDC.	2020-07-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.595(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.7995(11)
_cell_length_b                   30.469(2)
_cell_length_c                   10.9422(13)
_cell_measurement_reflns_used    9856
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.30
_cell_measurement_theta_min      2.00
_cell_volume                     2930.7(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_av_unetI/netI     0.0537
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            23245
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_min         1.337
_exptl_absorpt_coefficient_mu    0.803
_exptl_absorpt_correction_T_max  0.9879
_exptl_absorpt_correction_T_min  0.7622
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_description       prism
_exptl_crystal_F_000             1380
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.910
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.362
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         5970
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.362
_refine_ls_R_factor_all          0.1079
_refine_ls_R_factor_gt           0.0982
_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^)+(0.0397P)^2^+13.1629P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1881
_refine_ls_wR_factor_ref         0.1919
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5401
_reflns_number_total             5970
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt02338h2.cif
_cod_data_source_block           s3036a
_cod_original_cell_volume        2930.8(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7705157
_shelx_shelxl_version_number     2016/6
_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   0.789
_shelx_estimated_absorpt_t_max   0.961
_shelx_res_file
;
TITL S3036A in P2(1)/c
    s3036a.res
    created by SHELXL-2016/6 at 15:42:07 on 03-Sep-2019
CELL 0.71073   8.7995  30.4694  10.9422  90.000  92.595  90.000
ZERR    4.00   0.0011   0.0021   0.0013   0.000   0.002   0.000
LATT 1
SYMM -X, 0.5+Y, 0.5-Z
SFAC C  H  N  O  S  Cl Co
UNIT 96 144 28 28 4 4 4
L.S. 20
BOND
FMAP 2
PLAN 8
CONF
SIZE 0.31 0.14 0.05
TEMP -173.15
ACTA

WGHT    0.039700   13.162901
FVAR       0.31222   0.68287
PART 1
O1    4   -0.038817    0.343278    0.210952    21.00000    0.05227    0.04051 =
         0.09354    0.00436    0.02715    0.00917
O2    4    0.211532    0.321487    0.225478    21.00000    0.04043    0.06741 =
         0.08030   -0.02899    0.02603   -0.02007
O3    4    0.028270    0.277131    0.127413    21.00000    0.03517    0.04525 =
         0.04413   -0.01233    0.01377   -0.01174
O4    4    0.029133    0.286066    0.340094    21.00000    0.05071    0.07594 =
         0.03129    0.01137   -0.00627   -0.01127
PART 2
O8    4    0.083246    0.328262    0.335877   -21.00000    0.12209    0.08186 =
         0.04540   -0.01263    0.01561    0.01376
O9    4    0.114377    0.266094    0.225864   -21.00000    0.06727    0.03266 =
         0.19451    0.00960    0.06638   -0.00170
O10   4   -0.067295    0.321040    0.169656   -21.00000    0.03658    0.14972 =
         0.06274    0.06983   -0.02014   -0.03724
O11   4    0.193119    0.333465    0.151242   -21.00000    0.01987    0.04751 =
         0.05721    0.02724    0.01411   -0.00633
PART 0
CO1   7    0.388237    0.626703    0.213186    11.00000    0.01368    0.02286 =
         0.01758   -0.00062    0.00155    0.00261
S1    5    0.863846    0.553265    0.295034    11.00000    0.01803    0.03036 =
         0.03414    0.00755   -0.00237    0.00401
MOLE 2
CL1   6    0.065232    0.307733    0.223882    11.00000    0.03240    0.03190 =
         0.03140   -0.00588   -0.00238    0.00359
MOLE 1
O5    4    0.357670    0.799031    0.158570    11.00000    0.02383    0.02630 =
         0.03515    0.00799    0.00049    0.00284
O6    4    0.590938    0.805034    0.009550    11.00000    0.02191    0.04945 =
         0.03996    0.02509    0.00690   -0.00364
MOLE 2
O7    4    0.314933    0.406968    0.328069    11.00000    0.06030    0.04840 =
         0.08003    0.00616   -0.02350   -0.00696
AFIX 147
H7    2    0.285530    0.380773    0.323162    11.00000   -1.50000
AFIX   0
MOLE 1
N1    3    0.297047    0.605473    0.047701    11.00000    0.01830    0.03385 =
         0.01688   -0.00062   -0.00070    0.00062
N2    3    0.142794    0.600853    0.031212    11.00000    0.01730    0.03335 =
         0.01422    0.00518    0.00035    0.00146
N3    3    0.198557    0.673042    0.240656    11.00000    0.01173    0.02731 =
         0.01760    0.00113    0.00369    0.00082
N4    3    0.485871    0.685643    0.162380    11.00000    0.01202    0.02879 =
         0.02521    0.00301    0.00113   -0.00046
N5    3    0.214797    0.598595    0.435327    11.00000    0.01755    0.02525 =
         0.01412   -0.00442   -0.00140    0.00218
N6    3    0.296256    0.585249    0.338901    11.00000    0.01780    0.02392 =
         0.01822   -0.00235    0.00205    0.00022
N7    3    0.597858    0.599302    0.235028    11.00000    0.01646    0.02581 =
         0.03135   -0.00267    0.00221    0.00601
C1    1    0.105285    0.568782   -0.049618    11.00000    0.02928    0.03202 =
         0.01660    0.00480   -0.00162   -0.00563
C2    1    0.241370    0.552160   -0.087696    11.00000    0.03513    0.03523 =
         0.02215   -0.00386   -0.00129    0.00418
AFIX  43
H2    2    0.253553    0.528858   -0.144098    11.00000   -1.20000
AFIX   0
C3    1   -0.054229    0.556441   -0.083614    11.00000    0.03092    0.04252 =
         0.02601    0.00125   -0.00436   -0.00625
AFIX 137
H3A   2   -0.109955    0.551577   -0.009264    11.00000   -1.50000
H3B   2   -0.055134    0.529461   -0.132399    11.00000   -1.50000
H3C   2   -0.102926    0.580134   -0.131626    11.00000   -1.50000
AFIX   0
C4    1    0.524710    0.571505   -0.040958    11.00000    0.03057    0.04313 =
         0.02227   -0.01226    0.00749    0.00886
AFIX 137
H4A   2    0.576487    0.597394   -0.005997    11.00000   -1.50000
H4B   2    0.546141    0.569056   -0.127804    11.00000   -1.50000
H4C   2    0.561426    0.545150    0.002398    11.00000   -1.50000
AFIX   0
C5    1    0.356896    0.575954   -0.027939    11.00000    0.02500    0.03023 =
         0.01846    0.00168    0.00356    0.00402
C6    1    0.103665    0.674850    0.124387    11.00000    0.01804    0.03127 =
         0.02506    0.00671    0.00039    0.00398
AFIX  23
H6A   2    0.166992    0.686118    0.058772    11.00000   -1.20000
H6B   2    0.019820    0.696018    0.134537    11.00000   -1.20000
AFIX   0
C7    1    0.036335    0.631396    0.084224    11.00000    0.01820    0.03550 =
         0.02410   -0.00409    0.00313    0.00107
AFIX  23
H7A   2   -0.007793    0.617163    0.155817    11.00000   -1.20000
H7B   2   -0.047938    0.637018    0.023213    11.00000   -1.20000
AFIX   0
C8    1    0.186849    0.644861    0.454349    11.00000    0.02449    0.02571 =
         0.01333   -0.00017    0.00602   -0.00294
AFIX  23
H8A   2    0.285194    0.660315    0.467531    11.00000   -1.20000
H8B   2    0.128256    0.648685    0.528745    11.00000   -1.20000
AFIX   0
C9    1    0.099181    0.665072    0.345717    11.00000    0.01622    0.02335 =
         0.02601    0.00039    0.00629    0.00042
AFIX  23
H9A   2    0.014978    0.645217    0.319130    11.00000   -1.20000
H9B   2    0.054086    0.693238    0.370941    11.00000   -1.20000
AFIX   0
C10   1    0.166588    0.564234    0.500436    11.00000    0.01987    0.02927 =
         0.01605    0.00328   -0.00294   -0.00491
C11   1    0.221351    0.527559    0.446590    11.00000    0.02121    0.01990 =
         0.02813    0.00648   -0.00278   -0.00029
AFIX  43
H11   2    0.208499    0.498131    0.472883    11.00000   -1.20000
AFIX   0
C12   1    0.299796    0.541328    0.345656    11.00000    0.01910    0.02438 =
         0.03078   -0.00439   -0.00528    0.00154
C13   1    0.070819    0.569300    0.608164    11.00000    0.02894    0.03893 =
         0.02554    0.00786    0.00273    0.00082
AFIX 137
H13A  2    0.122280    0.588705    0.668283    11.00000   -1.50000
H13B  2    0.054678    0.540498    0.645276    11.00000   -1.50000
H13C  2   -0.027586    0.582033    0.581895    11.00000   -1.50000
AFIX   0
C14   1    0.375656    0.513292    0.255035    11.00000    0.04554    0.02322 =
         0.04139   -0.00021    0.01746   -0.00256
AFIX 137
H14A  2    0.351357    0.524293    0.172286    11.00000   -1.50000
H14B  2    0.339495    0.483005    0.261749    11.00000   -1.50000
H14C  2    0.486029    0.514133    0.271447    11.00000   -1.50000
AFIX   0
C15   1    0.271743    0.716470    0.261563    11.00000    0.01947    0.02385 =
         0.02543   -0.00086    0.00338   -0.00070
AFIX  23
H15A  2    0.305635    0.719132    0.348760    11.00000   -1.20000
H15B  2    0.196481    0.739959    0.242945    11.00000   -1.20000
AFIX   0
C16   1    0.406348    0.722420    0.182787    11.00000    0.01236    0.02944 =
         0.02031    0.00150   -0.00291   -0.00303
C17   1    0.443079    0.762786    0.135892    11.00000    0.01613    0.03030 =
         0.02555    0.00060   -0.00267   -0.00042
C18   1    0.566765    0.765531    0.058651    11.00000    0.01803    0.04055 =
         0.02455    0.00742   -0.00437   -0.00515
C19   1    0.650728    0.727873    0.040426    11.00000    0.01409    0.04834 =
         0.02458    0.00482    0.00417   -0.00224
AFIX  43
H19   2    0.737421    0.728660   -0.008209    11.00000   -1.20000
AFIX   0
C20   1    0.607110    0.689531    0.093417    11.00000    0.02226    0.03731 =
         0.02313   -0.00382    0.00409    0.00140
AFIX  43
H20   2    0.666491    0.664047    0.080534    11.00000   -1.20000
AFIX   0
C21   1    0.720875    0.808467   -0.066661    11.00000    0.03420    0.06769 =
         0.04717    0.03812    0.01241   -0.00512
AFIX 137
H21A  2    0.813452    0.800267   -0.018922    11.00000   -1.50000
H21B  2    0.730114    0.838742   -0.095641    11.00000   -1.50000
H21C  2    0.706930    0.788716   -0.136960    11.00000   -1.50000
AFIX   0
C22   1    0.403185    0.822013    0.268080    11.00000    0.03518    0.04942 =
         0.06411   -0.01826   -0.00824    0.00485
AFIX 137
H22A  2    0.382644    0.803771    0.339226    11.00000   -1.50000
H22B  2    0.345882    0.849509    0.272332    11.00000   -1.50000
H22C  2    0.512237    0.828517    0.267764    11.00000   -1.50000
AFIX   0
C23   1    0.706904    0.580020    0.259297    11.00000    0.02509    0.01858 =
         0.02047   -0.00341    0.01067   -0.00104
MOLE 2
C25   1    0.429436    0.410659    0.419655    11.00000    0.07949    0.05718 =
         0.06635   -0.01036   -0.03370    0.01146
AFIX 137
H25A  2    0.494003    0.435939    0.402627    11.00000   -1.50000
H25B  2    0.491217    0.383886    0.421921    11.00000   -1.50000
H25C  2    0.383636    0.414748    0.498844    11.00000   -1.50000
AFIX   0
HKLF 4




REM  S3036A in P2(1)/c
REM R1 =  0.0982 for    5401 Fo > 4sig(Fo)  and  0.1079 for all    5970 data
REM    415 parameters refined using      0 restraints

END

WGHT      0.0397     13.1853

REM Highest difference peak  0.910,  deepest hole -0.694,  1-sigma level  0.107
Q1    1   0.3603  0.6494  0.2673  11.00000  0.05    0.91
Q2    1   0.4404  0.6078  0.2614  11.00000  0.05    0.82
Q3    1   0.3453  0.6097  0.2792  11.00000  0.05    0.78
Q4    1   0.4333  0.6124  0.1618  11.00000  0.05    0.69
Q5    1   0.4272  0.6172  0.1361  11.00000  0.05    0.66
Q6    1   0.4243  0.6633  0.2220  11.00000  0.05    0.60
Q7    1   0.4428  0.6416  0.1542  11.00000  0.05    0.59
Q8    1   0.0020  0.3255  0.2852  11.00000  0.05    0.54
;
_shelx_res_checksum              84144
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_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O -0.0388(14) 0.3433(3) 0.2110(12) 0.061(3) Uani 0.683(12) 1 d . . P A 1
O2 O 0.2115(11) 0.3215(4) 0.2255(12) 0.062(3) Uani 0.683(12) 1 d . . P A 1
O3 O 0.0283(9) 0.2771(3) 0.1274(7) 0.041(2) Uani 0.683(12) 1 d . . P A 1
O4 O 0.0291(9) 0.2861(3) 0.3401(7) 0.053(3) Uani 0.683(12) 1 d . . P A 1
O8 O 0.083(3) 0.3283(8) 0.3359(18) 0.083(9) Uani 0.317(12) 1 d . . P A 2
O9 O 0.114(3) 0.2661(6) 0.226(3) 0.096(12) Uani 0.317(12) 1 d . . P A 2
O10 O -0.067(3) 0.3210(12) 0.170(2) 0.084(12) Uani 0.317(12) 1 d . . P A 2
O11 O 0.1931(18) 0.3335(6) 0.151(2) 0.041(5) Uani 0.317(12) 1 d . . P A 2
Co1 Co 0.38824(8) 0.62670(2) 0.21319(7) 0.0180(2) Uani 1 1 d . . . . .
S1 S 0.86385(16) 0.55326(5) 0.29503(14) 0.0276(4) Uani 1 1 d . . . . .
Cl1 Cl 0.06523(18) 0.30773(5) 0.22388(14) 0.0320(4) Uani 1 1 d . . . . .
O5 O 0.3577(5) 0.79903(14) 0.1586(4) 0.0285(9) Uani 1 1 d . . . . .
O6 O 0.5909(5) 0.80503(16) 0.0095(4) 0.0369(11) Uani 1 1 d . . . . .
O7 O 0.3149(7) 0.40697(19) 0.3281(6) 0.0637(17) Uani 1 1 d . . . . .
H7 H 0.285530 0.380773 0.323162 0.096 Uiso 1 1 calc R U . . .
N1 N 0.2970(5) 0.60547(17) 0.0477(4) 0.0231(10) Uani 1 1 d . . . . .
N2 N 0.1428(5) 0.60085(16) 0.0312(4) 0.0216(10) Uani 1 1 d . . . . .
N3 N 0.1986(5) 0.67304(15) 0.2407(4) 0.0188(10) Uani 1 1 d . . . . .
N4 N 0.4859(5) 0.68564(16) 0.1624(4) 0.0220(10) Uani 1 1 d . . . . .
N5 N 0.2148(5) 0.59859(15) 0.4353(4) 0.0190(10) Uani 1 1 d . . . . .
N6 N 0.2963(5) 0.58525(15) 0.3389(4) 0.0199(10) Uani 1 1 d . . . . .
N7 N 0.5979(5) 0.59930(16) 0.2350(5) 0.0245(11) Uani 1 1 d . . . . .
C1 C 0.1053(7) 0.5688(2) -0.0496(5) 0.0260(13) Uani 1 1 d . . . . .
C2 C 0.2414(7) 0.5522(2) -0.0877(5) 0.0309(14) Uani 1 1 d . . . . .
H2 H 0.253553 0.528858 -0.144098 0.037 Uiso 1 1 calc R U . . .
C3 C -0.0542(7) 0.5564(2) -0.0836(6) 0.0333(15) Uani 1 1 d . . . . .
H3A H -0.109955 0.551577 -0.009264 0.050 Uiso 1 1 calc R U . . .
H3B H -0.055134 0.529461 -0.132399 0.050 Uiso 1 1 calc R U . . .
H3C H -0.102926 0.580134 -0.131626 0.050 Uiso 1 1 calc R U . . .
C4 C 0.5247(7) 0.5715(2) -0.0410(6) 0.0318(15) Uani 1 1 d . . . . .
H4A H 0.576487 0.597394 -0.005997 0.048 Uiso 1 1 calc R U . . .
H4B H 0.546141 0.569056 -0.127804 0.048 Uiso 1 1 calc R U . . .
H4C H 0.561426 0.545150 0.002398 0.048 Uiso 1 1 calc R U . . .
C5 C 0.3569(7) 0.5760(2) -0.0279(5) 0.0245(13) Uani 1 1 d . . . . .
C6 C 0.1037(6) 0.6749(2) 0.1244(5) 0.0248(13) Uani 1 1 d . . . . .
H6A H 0.166992 0.686118 0.058772 0.030 Uiso 1 1 calc R U . . .
H6B H 0.019820 0.696018 0.134537 0.030 Uiso 1 1 calc R U . . .
C7 C 0.0363(6) 0.6314(2) 0.0842(5) 0.0259(13) Uani 1 1 d . . . . .
H7A H -0.007793 0.617163 0.155817 0.031 Uiso 1 1 calc R U . . .
H7B H -0.047938 0.637018 0.023213 0.031 Uiso 1 1 calc R U . . .
C8 C 0.1868(6) 0.64486(18) 0.4543(5) 0.0210(12) Uani 1 1 d . . . . .
H8A H 0.285194 0.660315 0.467531 0.025 Uiso 1 1 calc R U . . .
H8B H 0.128256 0.648685 0.528745 0.025 Uiso 1 1 calc R U . . .
C9 C 0.0992(6) 0.66507(19) 0.3457(5) 0.0217(12) Uani 1 1 d . . . . .
H9A H 0.014978 0.645217 0.319130 0.026 Uiso 1 1 calc R U . . .
H9B H 0.054086 0.693238 0.370941 0.026 Uiso 1 1 calc R U . . .
C10 C 0.1666(6) 0.56423(19) 0.5004(5) 0.0218(12) Uani 1 1 d . . . . .
C11 C 0.2214(6) 0.52756(19) 0.4466(5) 0.0232(12) Uani 1 1 d . . . . .
H11 H 0.208499 0.498131 0.472883 0.028 Uiso 1 1 calc R U . . .
C12 C 0.2998(6) 0.5413(2) 0.3457(5) 0.0249(13) Uani 1 1 d . . . . .
C13 C 0.0708(7) 0.5693(2) 0.6082(6) 0.0311(14) Uani 1 1 d . . . . .
H13A H 0.122280 0.588705 0.668283 0.047 Uiso 1 1 calc R U . . .
H13B H 0.054678 0.540498 0.645276 0.047 Uiso 1 1 calc R U . . .
H13C H -0.027586 0.582033 0.581895 0.047 Uiso 1 1 calc R U . . .
C14 C 0.3757(8) 0.5133(2) 0.2550(6) 0.0362(16) Uani 1 1 d . . . . .
H14A H 0.351357 0.524293 0.172286 0.054 Uiso 1 1 calc R U . . .
H14B H 0.339495 0.483005 0.261749 0.054 Uiso 1 1 calc R U . . .
H14C H 0.486029 0.514133 0.271447 0.054 Uiso 1 1 calc R U . . .
C15 C 0.2717(6) 0.71647(19) 0.2616(5) 0.0228(12) Uani 1 1 d . . . . .
H15A H 0.305635 0.719132 0.348760 0.027 Uiso 1 1 calc R U . . .
H15B H 0.196481 0.739959 0.242945 0.027 Uiso 1 1 calc R U . . .
C16 C 0.4063(6) 0.72242(19) 0.1828(5) 0.0208(12) Uani 1 1 d . . . . .
C17 C 0.4431(6) 0.7628(2) 0.1359(5) 0.0241(12) Uani 1 1 d . . . . .
C18 C 0.5668(6) 0.7655(2) 0.0587(5) 0.0279(14) Uani 1 1 d . . . . .
C19 C 0.6507(6) 0.7279(2) 0.0404(5) 0.0289(14) Uani 1 1 d . . . . .
H19 H 0.737421 0.728660 -0.008209 0.035 Uiso 1 1 calc R U . . .
C20 C 0.6071(7) 0.6895(2) 0.0934(5) 0.0275(13) Uani 1 1 d . . . . .
H20 H 0.666491 0.664047 0.080534 0.033 Uiso 1 1 calc R U . . .
C21 C 0.7209(8) 0.8085(3) -0.0667(7) 0.049(2) Uani 1 1 d . . . . .
H21A H 0.813452 0.800267 -0.018922 0.074 Uiso 1 1 calc R U . . .
H21B H 0.730114 0.838742 -0.095641 0.074 Uiso 1 1 calc R U . . .
H21C H 0.706930 0.788716 -0.136960 0.074 Uiso 1 1 calc R U . . .
C22 C 0.4032(8) 0.8220(3) 0.2681(8) 0.050(2) Uani 1 1 d . . . . .
H22A H 0.382644 0.803771 0.339226 0.075 Uiso 1 1 calc R U . . .
H22B H 0.345882 0.849509 0.272332 0.075 Uiso 1 1 calc R U . . .
H22C H 0.512237 0.828517 0.267764 0.075 Uiso 1 1 calc R U . . .
C23 C 0.7069(6) 0.58002(18) 0.2593(5) 0.0211(12) Uani 1 1 d . . . . .
C25 C 0.4294(11) 0.4107(3) 0.4197(9) 0.069(3) Uani 1 1 d . . . . .
H25A H 0.494003 0.435939 0.402627 0.103 Uiso 1 1 calc R U . . .
H25B H 0.491217 0.383886 0.421921 0.103 Uiso 1 1 calc R U . . .
H25C H 0.383636 0.414748 0.498844 0.103 Uiso 1 1 calc R U . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O1 0.052(7) 0.041(6) 0.094(9) 0.004(5) 0.027(6) 0.009(5)
O2 0.040(5) 0.067(7) 0.080(8) -0.029(6) 0.026(5) -0.020(5)
O3 0.035(4) 0.045(5) 0.044(5) -0.012(4) 0.014(3) -0.012(4)
O4 0.051(5) 0.076(7) 0.031(4) 0.011(4) -0.006(3) -0.011(4)
O8 0.12(2) 0.082(18) 0.045(12) -0.013(11) 0.016(12) 0.014(15)
O9 0.067(15) 0.033(11) 0.19(3) 0.010(14) 0.066(19) -0.002(10)
O10 0.037(11) 0.15(3) 0.063(16) 0.070(19) -0.020(11) -0.037(17)
O11 0.020(8) 0.048(10) 0.057(12) 0.027(9) 0.014(8) -0.006(7)
Co1 0.0137(3) 0.0229(4) 0.0176(4) -0.0006(3) 0.0015(3) 0.0026(3)
S1 0.0180(7) 0.0304(8) 0.0341(8) 0.0076(7) -0.0024(6) 0.0040(6)
Cl1 0.0324(8) 0.0319(9) 0.0314(8) -0.0059(7) -0.0024(6) 0.0036(6)
O5 0.024(2) 0.026(2) 0.035(2) 0.0080(19) 0.0005(18) 0.0028(17)
O6 0.022(2) 0.049(3) 0.040(3) 0.025(2) 0.0069(19) -0.004(2)
O7 0.060(4) 0.048(4) 0.080(4) 0.006(3) -0.024(3) -0.007(3)
N1 0.018(2) 0.034(3) 0.017(2) -0.001(2) -0.0007(19) 0.001(2)
N2 0.017(2) 0.033(3) 0.014(2) 0.005(2) 0.0004(18) 0.001(2)
N3 0.012(2) 0.027(3) 0.018(2) 0.0011(19) 0.0037(17) 0.0008(18)
N4 0.012(2) 0.029(3) 0.025(2) 0.003(2) 0.0011(18) -0.0005(19)
N5 0.018(2) 0.025(3) 0.014(2) -0.0044(19) -0.0014(18) 0.0022(19)
N6 0.018(2) 0.024(3) 0.018(2) -0.0024(19) 0.0020(18) 0.0002(19)
N7 0.016(2) 0.026(3) 0.031(3) -0.003(2) 0.002(2) 0.006(2)
C1 0.029(3) 0.032(3) 0.017(3) 0.005(2) -0.002(2) -0.006(3)
C2 0.035(3) 0.035(4) 0.022(3) -0.004(3) -0.001(3) 0.004(3)
C3 0.031(3) 0.043(4) 0.026(3) 0.001(3) -0.004(3) -0.006(3)
C4 0.031(3) 0.043(4) 0.022(3) -0.012(3) 0.007(3) 0.009(3)
C5 0.025(3) 0.030(3) 0.018(3) 0.002(2) 0.004(2) 0.004(2)
C6 0.018(3) 0.031(3) 0.025(3) 0.007(3) 0.000(2) 0.004(2)
C7 0.018(3) 0.035(3) 0.024(3) -0.004(3) 0.003(2) 0.001(2)
C8 0.024(3) 0.026(3) 0.013(3) 0.000(2) 0.006(2) -0.003(2)
C9 0.016(3) 0.023(3) 0.026(3) 0.000(2) 0.006(2) 0.000(2)
C10 0.020(3) 0.029(3) 0.016(3) 0.003(2) -0.003(2) -0.005(2)
C11 0.021(3) 0.020(3) 0.028(3) 0.006(2) -0.003(2) 0.000(2)
C12 0.019(3) 0.024(3) 0.031(3) -0.004(3) -0.005(2) 0.002(2)
C13 0.029(3) 0.039(4) 0.026(3) 0.008(3) 0.003(3) 0.001(3)
C14 0.046(4) 0.023(3) 0.041(4) 0.000(3) 0.017(3) -0.003(3)
C15 0.019(3) 0.024(3) 0.025(3) -0.001(2) 0.003(2) -0.001(2)
C16 0.012(3) 0.029(3) 0.020(3) 0.002(2) -0.003(2) -0.003(2)
C17 0.016(3) 0.030(3) 0.026(3) 0.001(3) -0.003(2) 0.000(2)
C18 0.018(3) 0.041(4) 0.025(3) 0.007(3) -0.004(2) -0.005(3)
C19 0.014(3) 0.048(4) 0.025(3) 0.005(3) 0.004(2) -0.002(3)
C20 0.022(3) 0.037(4) 0.023(3) -0.004(3) 0.004(2) 0.001(3)
C21 0.034(4) 0.068(5) 0.047(4) 0.038(4) 0.012(3) -0.005(4)
C22 0.035(4) 0.049(5) 0.064(5) -0.018(4) -0.008(4) 0.005(3)
C23 0.025(3) 0.019(3) 0.020(3) -0.003(2) 0.011(2) -0.001(2)
C25 0.079(7) 0.057(6) 0.066(6) -0.010(5) -0.034(5) 0.011(5)
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'
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'
S S 0.1246 0.1234 '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'
Co Co 0.3494 0.9721 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N7 Co1 N1 106.94(19) . . ?
N7 Co1 N6 92.96(19) . . ?
N1 Co1 N6 104.26(19) . . ?
N7 Co1 N4 90.14(19) . . ?
N1 Co1 N4 100.74(19) . . ?
N6 Co1 N4 152.69(19) . . ?
N7 Co1 N3 158.76(19) . . ?
N1 Co1 N3 93.08(18) . . ?
N6 Co1 N3 88.80(17) . . ?
N4 Co1 N3 78.97(17) . . ?
O9 Cl1 O10 124.4(19) . . ?
O9 Cl1 O8 113.0(18) . . ?
O10 Cl1 O8 108.5(19) . . ?
O2 Cl1 O1 111.9(7) . . ?
O2 Cl1 O3 113.2(5) . . ?
O1 Cl1 O3 107.4(6) . . ?
O2 Cl1 O4 111.6(7) . . ?
O1 Cl1 O4 105.3(6) . . ?
O3 Cl1 O4 107.0(5) . . ?
O9 Cl1 O11 103.7(11) . . ?
O10 Cl1 O11 104.3(11) . . ?
O8 Cl1 O11 99.4(13) . . ?
C17 O5 C22 114.4(5) . . ?
C18 O6 C21 116.1(5) . . ?
C5 N1 N2 105.3(5) . . ?
C5 N1 Co1 127.2(4) . . ?
N2 N1 Co1 119.7(3) . . ?
C1 N2 N1 111.9(5) . . ?
C1 N2 C7 125.5(5) . . ?
N1 N2 C7 122.2(5) . . ?
C15 N3 C6 108.7(4) . . ?
C15 N3 C9 106.9(4) . . ?
C6 N3 C9 109.7(4) . . ?
C15 N3 Co1 105.3(3) . . ?
C6 N3 Co1 107.7(3) . . ?
C9 N3 Co1 118.1(3) . . ?
C20 N4 C16 117.0(5) . . ?
C20 N4 Co1 125.2(4) . . ?
C16 N4 Co1 116.8(4) . . ?
C10 N5 N6 111.5(5) . . ?
C10 N5 C8 128.4(5) . . ?
N6 N5 C8 120.0(4) . . ?
C12 N6 N5 105.5(5) . . ?
C12 N6 Co1 129.8(4) . . ?
N5 N6 Co1 124.7(4) . . ?
C23 N7 Co1 170.2(5) . . ?
N2 C1 C2 105.9(5) . . ?
N2 C1 C3 123.3(6) . . ?
C2 C1 C3 130.9(6) . . ?
C1 C2 C5 107.0(5) . . ?
N1 C5 C2 109.9(5) . . ?
N1 C5 C4 122.3(5) . . ?
C2 C5 C4 127.8(6) . . ?
N3 C6 C7 114.4(5) . . ?
N2 C7 C6 115.2(5) . . ?
N5 C8 C9 111.5(4) . . ?
N3 C9 C8 111.9(4) . . ?
N5 C10 C11 106.5(5) . . ?
N5 C10 C13 122.8(5) . . ?
C11 C10 C13 130.7(6) . . ?
C10 C11 C12 107.1(5) . . ?
N6 C12 C11 109.5(5) . . ?
N6 C12 C14 123.1(5) . . ?
C11 C12 C14 127.5(6) . . ?
N3 C15 C16 111.5(5) . . ?
N4 C16 C17 123.3(5) . . ?
N4 C16 C15 115.0(5) . . ?
C17 C16 C15 121.6(5) . . ?
O5 C17 C16 121.0(5) . . ?
O5 C17 C18 120.5(5) . . ?
C16 C17 C18 118.5(6) . . ?
O6 C18 C19 126.3(5) . . ?
O6 C18 C17 115.8(6) . . ?
C19 C18 C17 117.9(6) . . ?
C20 C19 C18 119.0(5) . . ?
N4 C20 C19 124.1(6) . . ?
N7 C23 S1 179.0(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 Cl1 1.421(11) . ?
O2 Cl1 1.353(9) . ?
O3 Cl1 1.435(7) . ?
O4 Cl1 1.480(8) . ?
O8 Cl1 1.38(2) . ?
O9 Cl1 1.34(2) . ?
O10 Cl1 1.35(2) . ?
O11 Cl1 1.611(16) . ?
Co1 N7 2.029(5) . ?
Co1 N1 2.052(5) . ?
Co1 N6 2.060(5) . ?
Co1 N4 2.077(5) . ?
Co1 N3 2.217(4) . ?
S1 C23 1.636(6) . ?
O5 C17 1.365(7) . ?
O5 C22 1.429(8) . ?
O6 C18 1.339(7) . ?
O6 C21 1.449(8) . ?
O7 C25 1.393(9) . ?
N1 C5 1.346(7) . ?
N1 N2 1.368(6) . ?
N2 C1 1.349(8) . ?
N2 C7 1.459(7) . ?
N3 C15 1.485(7) . ?
N3 C6 1.491(7) . ?
N3 C9 1.495(7) . ?
N4 C20 1.340(7) . ?
N4 C16 1.345(7) . ?
N5 C10 1.346(7) . ?
N5 N6 1.364(6) . ?
N5 C8 1.448(7) . ?
N6 C12 1.341(7) . ?
N7 C23 1.146(7) . ?
C1 C2 1.382(9) . ?
C1 C3 1.484(8) . ?
C2 C5 1.388(9) . ?
C4 C5 1.496(8) . ?
C6 C7 1.508(8) . ?
C8 C9 1.518(8) . ?
C10 C11 1.362(8) . ?
C10 C13 1.488(8) . ?
C11 C12 1.393(8) . ?
C12 C14 1.489(8) . ?
C15 C16 1.507(7) . ?
C16 C17 1.377(8) . ?
C17 C18 1.410(8) . ?
C18 C19 1.384(9) . ?
C19 C20 1.367(9) . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 N2 C1 1.6(6) . . . . ?
Co1 N1 N2 C1 -149.8(4) . . . . ?
C5 N1 N2 C7 -171.1(5) . . . . ?
Co1 N1 N2 C7 37.6(6) . . . . ?
C10 N5 N6 C12 -0.7(6) . . . . ?
C8 N5 N6 C12 -179.1(5) . . . . ?
C10 N5 N6 Co1 178.8(4) . . . . ?
C8 N5 N6 Co1 0.4(6) . . . . ?
N1 N2 C1 C2 -0.4(6) . . . . ?
C7 N2 C1 C2 171.9(5) . . . . ?
N1 N2 C1 C3 179.3(5) . . . . ?
C7 N2 C1 C3 -8.3(9) . . . . ?
N2 C1 C2 C5 -0.8(7) . . . . ?
C3 C1 C2 C5 179.4(6) . . . . ?
N2 N1 C5 C2 -2.1(6) . . . . ?
Co1 N1 C5 C2 146.4(4) . . . . ?
N2 N1 C5 C4 177.8(5) . . . . ?
Co1 N1 C5 C4 -33.8(8) . . . . ?
C1 C2 C5 N1 1.8(7) . . . . ?
C1 C2 C5 C4 -178.0(6) . . . . ?
C15 N3 C6 C7 173.5(4) . . . . ?
C9 N3 C6 C7 -69.9(6) . . . . ?
Co1 N3 C6 C7 59.8(5) . . . . ?
C1 N2 C7 C6 -153.9(5) . . . . ?
N1 N2 C7 C6 17.8(7) . . . . ?
N3 C6 C7 N2 -75.6(6) . . . . ?
C10 N5 C8 C9 -117.9(6) . . . . ?
N6 N5 C8 C9 60.1(6) . . . . ?
C15 N3 C9 C8 -85.5(5) . . . . ?
C6 N3 C9 C8 156.8(5) . . . . ?
Co1 N3 C9 C8 32.9(6) . . . . ?
N5 C8 C9 N3 -76.7(6) . . . . ?
N6 N5 C10 C11 1.5(6) . . . . ?
C8 N5 C10 C11 179.6(5) . . . . ?
N6 N5 C10 C13 -177.9(5) . . . . ?
C8 N5 C10 C13 0.2(9) . . . . ?
N5 C10 C11 C12 -1.6(6) . . . . ?
C13 C10 C11 C12 177.7(6) . . . . ?
N5 N6 C12 C11 -0.3(6) . . . . ?
Co1 N6 C12 C11 -179.8(4) . . . . ?
N5 N6 C12 C14 178.7(5) . . . . ?
Co1 N6 C12 C14 -0.7(9) . . . . ?
C10 C11 C12 N6 1.2(7) . . . . ?
C10 C11 C12 C14 -177.8(6) . . . . ?
C6 N3 C15 C16 -77.9(5) . . . . ?
C9 N3 C15 C16 163.8(4) . . . . ?
Co1 N3 C15 C16 37.3(5) . . . . ?
C20 N4 C16 C17 0.5(8) . . . . ?
Co1 N4 C16 C17 -168.6(4) . . . . ?
C20 N4 C16 C15 -179.6(5) . . . . ?
Co1 N4 C16 C15 11.2(6) . . . . ?
N3 C15 C16 N4 -34.2(7) . . . . ?
N3 C15 C16 C17 145.7(5) . . . . ?
C22 O5 C17 C16 88.1(7) . . . . ?
C22 O5 C17 C18 -95.1(7) . . . . ?
N4 C16 C17 O5 179.4(5) . . . . ?
C15 C16 C17 O5 -0.5(8) . . . . ?
N4 C16 C17 C18 2.5(8) . . . . ?
C15 C16 C17 C18 -177.3(5) . . . . ?
C21 O6 C18 C19 -2.1(9) . . . . ?
C21 O6 C18 C17 178.0(6) . . . . ?
O5 C17 C18 O6 -1.1(8) . . . . ?
C16 C17 C18 O6 175.8(5) . . . . ?
O5 C17 C18 C19 179.0(5) . . . . ?
C16 C17 C18 C19 -4.0(8) . . . . ?
O6 C18 C19 C20 -177.2(6) . . . . ?
C17 C18 C19 C20 2.6(9) . . . . ?
C16 N4 C20 C19 -2.1(9) . . . . ?
Co1 N4 C20 C19 166.0(5) . . . . ?
C18 C19 C20 N4 0.5(9) . . . . ?