#------------------------------------------------------------------------------
#$Date: 2021-11-09 03:32:05 +0200 (Tue, 09 Nov 2021) $
#$Revision: 270538 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/10/7061058.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_7061058
loop_
_publ_author_name
'Ma, Zhen-Zhen'
'Ma, Yao'
'Liu, Bing'
'Xu, Ling'
'Jiao, Huan'
_publ_section_title
;
 A high-performance Co-MOF non-enzymatic electrochemical sensor for
 glucose detection
;
_journal_name_full               'New Journal of Chemistry'
_journal_paper_doi               10.1039/D1NJ04480J
_journal_year                    2021
_chemical_formula_sum            'C34 H38 Cl2 Co3 N2 O14'
_chemical_formula_weight         946.35
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc28stb7
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-10-20 deposited with the CCDC.	2021-10-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.452(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.7807(3)
_cell_length_b                   9.5182(3)
_cell_length_c                   17.9186(4)
_cell_measurement_reflns_used    6795
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.1290
_cell_measurement_theta_min      3.7280
_cell_volume                     2079.45(10)
_computing_cell_refinement       'CrysAlisPro 1.171.40.19a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.19a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.19a (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELX-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELX-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13681
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         75.442
_diffrn_reflns_theta_min         5.897
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    10.999
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.20925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.19a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_description       block
_exptl_crystal_F_000             966
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.154
_refine_diff_density_min         -0.703
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         4075
_refine_ls_number_restraints     113
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0659
_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^)+(0.0883P)^2^+6.1645P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1659
_refine_ls_wR_factor_ref         0.1809
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3375
_reflns_number_total             4075
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj04480j2.cif
_cod_data_source_block           14
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7061058
_shelx_shelxl_version_number     2014/7
_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_res_file
;

    14.res created by SHELXL-2014/7

TITL 14 in P2(1)/n
CELL 1.54178 12.7807 9.5182 17.9186 90 107.452 90
ZERR 2 0.0003 0.0003 0.0004 0 0.002 0
LATT 1
SYMM 0.5-X,0.5+Y,0.5-Z
SFAC C H Cl Co N O
UNIT 68 76 4 6 4 28
DFIX 1.25 O1 C1
DFIX 1.5 C1 C2
DFIX 1.5 N1 C2
SADI N1 C3 N1A C3A
SADI 0.04 C2 C5 C2A C5A
SADI N1 C4 N1A C4A
SADI N1 C2 N1A C2A
SADI C1 C2 C1A C2A
SADI C1 O1 C1A O1A
SADI N1 C5 N1A C5A
SADI 0.04 C2 C3 C2A C3A
SADI 0.04 C3 C5 C3A C5A
SADI 0.04 C4 C5 C4A C5A
SADI 0.04 C2 C4 C2A C4A
SADI 0.04 C2 O1 C2A O1A
SADI 0.04 C3 C4 C3A C4A
SADI 0.04 N1 C1 N1A C1A
RIGU 0.001 0.001 C2A C4A N1A C3A C5A C1A O1A
RIGU 0.001 0.001 C3 N1 C2 C4 C5 C1 O1
ISOR 0.01 0.02 O1
isor 0.02 0.01 c1a

L.S. 100
PLAN  4
CONF
BOND
MORE -1
BOND $H
fmap 2
acta

OMIT 2 0 0
OMIT 3 10 7
OMIT 7 9 0
OMIT 13 4 1
OMIT -4 1 8
OMIT -2 0 2
OMIT -1 1 1
OMIT -1 0 7
OMIT 0 2 4
OMIT -3 1 1
OMIT 0 1 6
omit 0   2   7
omit 0   1   3
omit -1   0   1
omit -1   1   2
REM <olex2.extras>
REM <selected_cif_records
REM  <bonds
REM   <row "$M">
REM  >
REM  <angles
REM   <row "$* $M $*">
REM  >
REM >
REM <HklSrc "%.\\olex2\\history.hkl">
REM </olex2.extras>

WGHT    0.088300    6.164500
FVAR       0.55151
CO1   4    0.797107    0.536408    0.071716    11.00000    0.01332    0.07256 =
         0.02020   -0.00019    0.00695    0.00063
CO2   4    1.000000    0.500000    0.000000    10.50000    0.00965    0.07533 =
         0.01314    0.00004    0.00274    0.00017
CL1   3    0.690401    0.636214    0.136099    11.00000    0.03783    0.12763 =
         0.06884   -0.03615    0.03477   -0.00326
C11   1    1.045425    0.279290    0.216235    11.00000    0.01942    0.06590 =
         0.02058   -0.00325    0.00441   -0.00406
C12   1    1.006329    0.250713    0.278906    11.00000    0.01571    0.07181 =
         0.02490    0.00656    0.00580    0.00159
AFIX  43
H12   2    0.934174    0.272952    0.275460    11.00000   -1.20000
AFIX   0
C13   1    1.072791    0.189861    0.346205    11.00000    0.02054    0.07081 =
         0.01960    0.00440    0.00775    0.00065
AFIX  43
H13   2    1.045496    0.171378    0.387826    11.00000   -1.20000
AFIX   0
C14   1    1.181257    0.155927    0.351882    11.00000    0.01752    0.07006 =
         0.02225   -0.00535    0.00357   -0.00188
C15   1    1.220322    0.180899    0.288064    11.00000    0.01424    0.09155 =
         0.02834   -0.00022    0.00556   -0.00081
AFIX  43
H15   2    1.291961    0.156442    0.291186    11.00000   -1.20000
AFIX   0
C16   1    1.153535    0.241589    0.220350    11.00000    0.01988    0.09128 =
         0.02324    0.00264    0.00908   -0.00022
AFIX  43
H16   2    1.179785    0.257337    0.177958    11.00000   -1.20000
AFIX   0
C17   1    0.975935    0.351927    0.145680    11.00000    0.01943    0.07275 =
         0.02451   -0.00235    0.00519   -0.00528
C18   1    1.254100    0.093615    0.425376    11.00000    0.01495    0.07118 =
         0.02802   -0.00268    0.00321   -0.00095
O11   6    0.885913    0.403884    0.150230    11.00000    0.02071    0.09233 =
         0.02642    0.01301    0.00712    0.00457
O12   6    1.009503    0.361255    0.086991    11.00000    0.03958    0.08181 =
         0.02099    0.00376    0.01353    0.00470
O13   6    1.210284    0.062614    0.478509    11.00000    0.02175    0.08204 =
         0.02562    0.00119    0.00451    0.00465
O14   6    1.353161    0.074522    0.429330    11.00000    0.01384    0.08879 =
         0.03364    0.00876   -0.00030   -0.00055
C21   1    0.935409    0.886152    0.005408    11.00000    0.01694    0.07024 =
         0.03290   -0.00238    0.00857   -0.00051
C22   1    0.891367    0.994524   -0.045707    11.00000    0.01756    0.07595 =
         0.04023    0.00438    0.00264   -0.00047
AFIX  43
H22   2    0.818380    0.990757   -0.076266    11.00000   -1.20000
AFIX   0
C23   1    0.955550    1.108566   -0.051533    11.00000    0.02013    0.07768 =
         0.03048    0.00546    0.00395    0.00140
AFIX  43
H23   2    0.926002    1.181304   -0.086078    11.00000   -1.20000
AFIX   0
C24   1    0.865741    0.762928    0.011419    11.00000    0.01973    0.08580 =
         0.04235    0.00248    0.01229   -0.00170
O21   6    0.914258    0.655778    0.052006    11.00000    0.01929    0.07267 =
         0.02421    0.00150    0.01058    0.00230
O22   6    0.765352    0.766613   -0.019957    11.00000    0.01732    0.10046 =
         0.10793    0.03104    0.00475   -0.00492

PART 1
N1    5    0.567256    1.225358    0.141840    10.50000    0.03687    0.07128 =
         0.09669    0.03074   -0.01561   -0.00128
C1    1    0.710882    1.078378    0.095584    10.50000    0.05280    0.11054 =
         0.15062   -0.01504    0.00087   -0.00702
AFIX  43
H1    2    0.784930    1.054980    0.112247    10.50000   -1.20000
AFIX   0
C2    1    0.683086    1.193804    0.140788    10.50000    0.03710    0.07343 =
         0.09096    0.03016   -0.01695   -0.00060
AFIX  23
H2A   2    0.710380    1.279223    0.123676    10.50000   -1.20000
H2B   2    0.726385    1.179225    0.194799    10.50000   -1.20000
AFIX   0
C3    1    0.569852    1.329011    0.205605    10.50000    0.04154    0.07480 =
         0.10100    0.02900   -0.01231   -0.00120
AFIX 137
H3A   2    0.611609    1.290721    0.255150    10.50000   -1.50000
H3B   2    0.496343    1.347746    0.206299    10.50000   -1.50000
H3C   2    0.603262    1.414800    0.196111    10.50000   -1.50000
AFIX   0
C4    1    0.517486    1.091587    0.157981    10.50000    0.04791    0.07519 =
         0.10381    0.03050   -0.01011   -0.00562
AFIX 137
H4A   2    0.478076    1.047823    0.109416    10.50000   -1.50000
H4B   2    0.467971    1.111107    0.187733    10.50000   -1.50000
H4C   2    0.574344    1.029637    0.187194    10.50000   -1.50000
AFIX   0
C5    1    0.507184    1.297878    0.066785    10.50000    0.03548    0.07559 =
         0.09906    0.03322   -0.01567   -0.00123
AFIX 137
H5A   2    0.549431    1.376735    0.058812    10.50000   -1.50000
H5B   2    0.437241    1.329939    0.069582    10.50000   -1.50000
H5C   2    0.496478    1.233318    0.023983    10.50000   -1.50000
AFIX   0
O1    6    0.655900    1.004387    0.039125    10.50000    0.06054    0.20990 =
         0.23252   -0.10585   -0.01832    0.01218
AFIX 143
H1A   2    0.660399    0.921527    0.052236    10.50000   -1.50000
AFIX   0

PART 2
C4A   1    0.472148    1.095846    0.134752    10.50000    0.04602    0.08924 =
         0.05191    0.02484    0.01388    0.00167
AFIX 137
H4AA  2    0.482504    1.071769    0.188514    10.50000   -1.50000
H4AB  2    0.495175    1.018845    0.108826    10.50000   -1.50000
H4AC  2    0.395994    1.115192    0.109533    10.50000   -1.50000
AFIX   0
N1A   5    0.539397    1.224358    0.130635    10.50000    0.04768    0.08845 =
         0.05337    0.02250    0.01684    0.00025
C2A   1    0.495536    1.337115    0.172813    10.50000    0.06055    0.09601 =
         0.06689    0.01457    0.02552    0.00128
AFIX  23
H2AA  2    0.522292    1.427328    0.161141    10.50000   -1.20000
H2AB  2    0.416236    1.338414    0.151549    10.50000   -1.20000
AFIX   0
C3A   1    0.504523    1.256098    0.043701    10.50000    0.03815    0.08045 =
         0.05437    0.02133    0.01888    0.00613
AFIX 137
H3AA  2    0.474112    1.172986    0.014990    10.50000   -1.50000
H3AB  2    0.567082    1.286173    0.028744    10.50000   -1.50000
H3AC  2    0.450298    1.329226    0.032341    10.50000   -1.50000
AFIX   0
C5A   1    0.657685    1.194384    0.163904    10.50000    0.04833    0.09457 =
         0.05646    0.02086    0.01550    0.00176
AFIX 137
H5AA  2    0.670329    1.145621    0.212710    10.50000   -1.50000
H5AB  2    0.697950    1.281057    0.172518    10.50000   -1.50000
H5AC  2    0.681654    1.136991    0.128105    10.50000   -1.50000
AFIX   0
C1A   1    0.524420    1.322749    0.259774    10.50000    0.07936    0.11520 =
         0.06603    0.01406    0.02784   -0.00778
AFIX  43
H1AA  2    0.568886    1.386759    0.294230    10.50000   -1.20000
AFIX   0
O1A   6    0.480379    1.208772    0.284038    10.50000    0.08156    0.12392 =
         0.07358    0.02212    0.02519   -0.01182
AFIX 147
H1AB  2    0.505652    1.201160    0.331659    10.50000   -1.50000
AFIX   0
HKLF 4

REM  14 in P2(1)/n
REM R1 =  0.0659 for    3375 Fo > 4sig(Fo)  and  0.0816 for all    4075 data
REM    320 parameters refined using    113 restraints

END

WGHT      0.0945      6.3394

REM Highest difference peak  1.154,  deepest hole -0.703,  1-sigma level  0.099
Q1    1   0.4237  1.0965  0.0141  11.00000  0.05    1.15
Q2    1   0.7295  0.6155  0.1761  11.00000  0.05    0.96
Q3    1   0.6470  0.9664  0.0885  11.00000  0.05    0.73
Q4    1   0.6719  1.0460  0.0238  11.00000  0.05    0.65
;
_shelx_res_checksum              41481
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_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
Co1 Co 0.79711(5) 0.53641(9) 0.07172(4) 0.0349(2) Uani 1 1 d . . . . .
Co2 Co 1.0000 0.5000 0.0000 0.0329(3) Uani 1 2 d S . P . .
Cl1 Cl 0.69040(11) 0.6362(2) 0.13610(10) 0.0740(6) Uani 1 1 d . . . . .
C11 C 1.0454(3) 0.2793(6) 0.2162(2) 0.0357(11) Uani 1 1 d . . . . .
C12 C 1.0063(3) 0.2507(6) 0.2789(2) 0.0375(11) Uani 1 1 d . . . . .
H12 H 0.9342 0.2730 0.2755 0.045 Uiso 1 1 calc R U . . .
C13 C 1.0728(3) 0.1899(6) 0.3462(2) 0.0366(11) Uani 1 1 d . . . . .
H13 H 1.0455 0.1714 0.3878 0.044 Uiso 1 1 calc R U . . .
C14 C 1.1813(3) 0.1559(6) 0.3519(2) 0.0371(11) Uani 1 1 d . . . . .
C15 C 1.2203(3) 0.1809(7) 0.2881(3) 0.0449(13) Uani 1 1 d . . . . .
H15 H 1.2920 0.1564 0.2912 0.054 Uiso 1 1 calc R U . . .
C16 C 1.1535(4) 0.2416(7) 0.2204(3) 0.0442(13) Uani 1 1 d . . . . .
H16 H 1.1798 0.2573 0.1780 0.053 Uiso 1 1 calc R U . . .
C17 C 0.9759(3) 0.3519(6) 0.1457(3) 0.0392(12) Uani 1 1 d . . . . .
C18 C 1.2541(3) 0.0936(6) 0.4254(3) 0.0388(11) Uani 1 1 d . . . . .
O11 O 0.8859(2) 0.4039(5) 0.15023(18) 0.0465(9) Uani 1 1 d . . . . .
O12 O 1.0095(3) 0.3613(4) 0.08699(18) 0.0465(9) Uani 1 1 d . . . . .
O13 O 1.2103(2) 0.0626(4) 0.47851(18) 0.0437(9) Uani 1 1 d . . . . .
O14 O 1.3532(2) 0.0745(5) 0.42933(19) 0.0471(9) Uani 1 1 d . . . . .
C21 C 0.9354(3) 0.8862(6) 0.0054(3) 0.0398(11) Uani 1 1 d . . . . .
C22 C 0.8914(4) 0.9945(7) -0.0457(3) 0.0459(13) Uani 1 1 d . . . . .
H22 H 0.8184 0.9908 -0.0763 0.055 Uiso 1 1 calc R U . . .
C23 C 0.9556(4) 1.1086(7) -0.0515(3) 0.0436(13) Uani 1 1 d . . . . .
H23 H 0.9260 1.1813 -0.0861 0.052 Uiso 1 1 calc R U . . .
C24 C 0.8657(4) 0.7629(7) 0.0114(3) 0.0486(14) Uani 1 1 d . . . . .
O21 O 0.9143(2) 0.6558(4) 0.05201(17) 0.0378(8) Uani 1 1 d . . . . .
O22 O 0.7654(3) 0.7666(6) -0.0200(3) 0.0783(15) Uani 1 1 d . . . . .
N1 N 0.5673(9) 1.2254(15) 0.1418(10) 0.076(3) Uani 0.5 1 d D U P A 1
C1 C 0.7109(13) 1.078(2) 0.0956(12) 0.111(6) Uani 0.5 1 d D U P A 1
H1 H 0.7849 1.0550 0.1122 0.133 Uiso 0.5 1 calc R U P A 1
C2 C 0.6831(10) 1.1938(16) 0.1408(9) 0.075(3) Uani 0.5 1 d D U P A 1
H2A H 0.7104 1.2792 0.1237 0.090 Uiso 0.5 1 calc R U P A 1
H2B H 0.7264 1.1792 0.1948 0.090 Uiso 0.5 1 calc R U P A 1
C3 C 0.5699(11) 1.3290(15) 0.2056(9) 0.080(3) Uani 0.5 1 d D U P A 1
H3A H 0.6116 1.2907 0.2551 0.120 Uiso 0.5 1 calc R U P A 1
H3B H 0.4963 1.3477 0.2063 0.120 Uiso 0.5 1 calc R U P A 1
H3C H 0.6033 1.4148 0.1961 0.120 Uiso 0.5 1 calc R U P A 1
C4 C 0.5175(12) 1.0916(16) 0.1580(11) 0.083(3) Uani 0.5 1 d D U P A 1
H4A H 0.4781 1.0478 0.1094 0.124 Uiso 0.5 1 calc R U P A 1
H4B H 0.4680 1.1111 0.1877 0.124 Uiso 0.5 1 calc R U P A 1
H4C H 0.5743 1.0296 0.1872 0.124 Uiso 0.5 1 calc R U P A 1
C5 C 0.5072(13) 1.2979(18) 0.0668(10) 0.078(3) Uani 0.5 1 d D U P A 1
H5A H 0.5494 1.3767 0.0588 0.117 Uiso 0.5 1 calc R U P A 1
H5B H 0.4372 1.3299 0.0696 0.117 Uiso 0.5 1 calc R U P A 1
H5C H 0.4965 1.2333 0.0240 0.117 Uiso 0.5 1 calc R U P A 1
O1 O 0.6559(11) 1.004(2) 0.0391(12) 0.181(7) Uani 0.5 1 d D U P A 1
H1A H 0.6604 0.9215 0.0522 0.272 Uiso 0.5 1 calc R U P A 1
C4A C 0.4721(11) 1.0958(15) 0.1348(8) 0.063(2) Uani 0.5 1 d D U P B 2
H4AA H 0.4825 1.0718 0.1885 0.094 Uiso 0.5 1 calc R U P B 2
H4AB H 0.4952 1.0188 0.1088 0.094 Uiso 0.5 1 calc R U P B 2
H4AC H 0.3960 1.1152 0.1095 0.094 Uiso 0.5 1 calc R U P B 2
N1A N 0.5394(9) 1.2244(15) 0.1306(8) 0.063(2) Uani 0.5 1 d D U P B 2
C2A C 0.4955(12) 1.3371(16) 0.1728(7) 0.073(2) Uani 0.5 1 d D U P B 2
H2AA H 0.5223 1.4273 0.1611 0.088 Uiso 0.5 1 calc R U P B 2
H2AB H 0.4162 1.3384 0.1515 0.088 Uiso 0.5 1 calc R U P B 2
C3A C 0.5045(13) 1.2561(18) 0.0437(7) 0.057(3) Uani 0.5 1 d D U P B 2
H3AA H 0.4741 1.1730 0.0150 0.085 Uiso 0.5 1 calc R U P B 2
H3AB H 0.5671 1.2862 0.0287 0.085 Uiso 0.5 1 calc R U P B 2
H3AC H 0.4503 1.3292 0.0323 0.085 Uiso 0.5 1 calc R U P B 2
C5A C 0.6577(11) 1.1944(19) 0.1639(8) 0.066(3) Uani 0.5 1 d D U P B 2
H5AA H 0.6703 1.1456 0.2127 0.100 Uiso 0.5 1 calc R U P B 2
H5AB H 0.6980 1.2811 0.1725 0.100 Uiso 0.5 1 calc R U P B 2
H5AC H 0.6817 1.1370 0.1281 0.100 Uiso 0.5 1 calc R U P B 2
C1A C 0.5244(14) 1.3227(18) 0.2598(8) 0.086(3) Uani 0.5 1 d D U P B 2
H1AA H 0.5689 1.3868 0.2942 0.103 Uiso 0.5 1 calc R U P B 2
O1A O 0.4804(10) 1.2088(14) 0.2840(6) 0.093(3) Uani 0.5 1 d D U P B 2
H1AB H 0.5057 1.2012 0.3317 0.139 Uiso 0.5 1 calc R U P B 2
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co1 0.0133(3) 0.0726(6) 0.0202(3) -0.0002(3) 0.0069(3) 0.0006(3)
Co2 0.0097(4) 0.0753(8) 0.0131(4) 0.0000(4) 0.0027(3) 0.0002(4)
Cl1 0.0378(7) 0.1276(15) 0.0688(9) -0.0361(10) 0.0348(7) -0.0033(8)
C11 0.0194(19) 0.066(3) 0.0206(19) -0.003(2) 0.0044(16) -0.004(2)
C12 0.0157(19) 0.072(3) 0.025(2) 0.007(2) 0.0058(16) 0.002(2)
C13 0.021(2) 0.071(3) 0.0196(19) 0.004(2) 0.0077(16) 0.001(2)
C14 0.0175(19) 0.070(3) 0.0223(19) -0.005(2) 0.0036(16) -0.002(2)
C15 0.0142(19) 0.092(4) 0.028(2) 0.000(2) 0.0056(17) -0.001(2)
C16 0.020(2) 0.091(4) 0.023(2) 0.003(2) 0.0091(17) 0.000(2)
C17 0.019(2) 0.073(4) 0.025(2) -0.002(2) 0.0052(16) -0.005(2)
C18 0.0149(19) 0.071(3) 0.028(2) -0.003(2) 0.0032(16) -0.001(2)
O11 0.0207(15) 0.092(3) 0.0264(15) 0.0130(17) 0.0071(12) 0.0046(17)
O12 0.0396(18) 0.082(3) 0.0210(14) 0.0038(16) 0.0135(13) 0.0047(18)
O13 0.0218(15) 0.082(3) 0.0256(15) 0.0012(16) 0.0045(12) 0.0046(16)
O14 0.0138(14) 0.089(3) 0.0336(17) 0.0088(18) -0.0003(12) -0.0005(16)
C21 0.0169(19) 0.070(3) 0.033(2) -0.002(2) 0.0086(17) -0.001(2)
C22 0.018(2) 0.076(4) 0.040(3) 0.004(2) 0.0026(19) 0.000(2)
C23 0.020(2) 0.078(4) 0.030(2) 0.005(2) 0.0040(18) 0.001(2)
C24 0.020(2) 0.086(4) 0.042(3) 0.002(3) 0.012(2) -0.002(2)
O21 0.0193(14) 0.073(2) 0.0242(14) 0.0015(15) 0.0106(12) 0.0023(15)
O22 0.0173(17) 0.100(4) 0.108(4) 0.031(3) 0.005(2) -0.005(2)
N1 0.037(4) 0.071(5) 0.097(6) 0.031(4) -0.016(3) -0.001(3)
C1 0.053(5) 0.111(9) 0.151(10) -0.015(8) 0.001(5) -0.007(5)
C2 0.037(4) 0.073(5) 0.091(6) 0.030(4) -0.017(3) -0.001(3)
C3 0.042(5) 0.075(5) 0.101(6) 0.029(4) -0.012(4) -0.001(4)
C4 0.048(5) 0.075(5) 0.104(7) 0.030(4) -0.010(4) -0.006(4)
C5 0.035(5) 0.076(6) 0.099(6) 0.033(4) -0.016(4) -0.001(4)
O1 0.061(7) 0.210(11) 0.233(11) -0.106(10) -0.018(7) 0.012(7)
C4A 0.046(5) 0.089(5) 0.052(5) 0.025(3) 0.014(4) 0.002(4)
N1A 0.048(4) 0.088(5) 0.053(4) 0.022(3) 0.017(3) 0.000(3)
C2A 0.061(5) 0.096(5) 0.067(4) 0.015(3) 0.026(3) 0.001(4)
C3A 0.038(5) 0.080(6) 0.054(3) 0.021(3) 0.019(3) 0.006(4)
C5A 0.048(4) 0.095(6) 0.056(5) 0.021(4) 0.016(3) 0.002(4)
C1A 0.079(7) 0.115(6) 0.066(4) 0.014(3) 0.028(3) -0.008(5)
O1A 0.082(7) 0.124(7) 0.074(5) 0.022(4) 0.025(5) -0.012(6)
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'
Cl Cl 0.3639 0.7018 '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'
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'
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
O13 Co1 O11 111.07(17) 4_565 . ?
O13 Co1 O21 112.87(13) 4_565 . ?
O11 Co1 O21 100.86(14) . . ?
O13 Co1 Cl1 111.57(11) 4_565 . ?
O11 Co1 Cl1 102.25(11) . . ?
O21 Co1 Cl1 117.02(12) . . ?
O12 Co2 O12 180.0 3_765 . ?
O12 Co2 O14 85.26(15) 3_765 4_565 ?
O12 Co2 O14 94.74(15) . 4_565 ?
O12 Co2 O14 94.74(15) 3_765 2_755 ?
O12 Co2 O14 85.26(15) . 2_755 ?
O14 Co2 O14 180.00(18) 4_565 2_755 ?
O12 Co2 O21 87.94(13) 3_765 . ?
O12 Co2 O21 92.06(13) . . ?
O14 Co2 O21 90.85(13) 4_565 . ?
O14 Co2 O21 89.15(13) 2_755 . ?
O12 Co2 O21 92.06(13) 3_765 3_765 ?
O12 Co2 O21 87.94(13) . 3_765 ?
O14 Co2 O21 89.15(13) 4_565 3_765 ?
O14 Co2 O21 90.85(13) 2_755 3_765 ?
O21 Co2 O21 180.0 . 3_765 ?
C12 C11 C16 119.6(4) . . ?
C12 C11 C17 120.9(4) . . ?
C16 C11 C17 119.5(4) . . ?
C13 C12 C11 121.0(4) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C12 C13 C14 119.9(4) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 C15 119.4(4) . . ?
C13 C14 C18 120.0(4) . . ?
C15 C14 C18 120.6(4) . . ?
C16 C15 C14 120.7(4) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C11 119.3(4) . . ?
C15 C16 H16 120.3 . . ?
C11 C16 H16 120.3 . . ?
O12 C17 O11 124.6(4) . . ?
O12 C17 C11 118.8(4) . . ?
O11 C17 C11 116.6(4) . . ?
O14 C18 O13 125.7(4) . . ?
O14 C18 C14 117.3(4) . . ?
O13 C18 C14 117.0(4) . . ?
C17 O11 Co1 122.6(3) . . ?
C17 O12 Co2 137.6(4) . . ?
C18 O13 Co1 119.1(3) . 4_666 ?
C18 O14 Co2 143.4(3) . 2_745 ?
C22 C21 C23 120.2(5) . 3_775 ?
C22 C21 C24 120.0(4) . . ?
C23 C21 C24 119.8(5) 3_775 . ?
C21 C22 C23 120.2(5) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C22 C23 C21 119.6(5) . 3_775 ?
C22 C23 H23 120.2 . . ?
C21 C23 H23 120.2 3_775 . ?
O22 C24 O21 122.2(6) . . ?
O22 C24 C21 120.2(6) . . ?
O21 C24 C21 117.5(4) . . ?
C24 O21 Co1 106.8(3) . . ?
C24 O21 Co2 120.4(3) . . ?
Co1 O21 Co2 100.73(16) . . ?
C3 N1 C4 109.1(14) . . ?
C3 N1 C5 105.5(12) . . ?
C4 N1 C5 115.7(11) . . ?
C3 N1 C2 109.9(11) . . ?
C4 N1 C2 108.0(12) . . ?
C5 N1 C2 108.6(14) . . ?
O1 C1 C2 133.7(15) . . ?
O1 C1 H1 113.1 . . ?
C2 C1 H1 113.1 . . ?
C1 C2 N1 123.6(13) . . ?
C1 C2 H2A 106.4 . . ?
N1 C2 H2A 106.4 . . ?
C1 C2 H2B 106.4 . . ?
N1 C2 H2B 106.4 . . ?
H2A C2 H2B 106.5 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C1 O1 H1A 109.5 . . ?
N1A C4A H4AA 109.5 . . ?
N1A C4A H4AB 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
N1A C4A H4AC 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C5A N1A C3A 113.8(12) . . ?
C5A N1A C4A 110.6(11) . . ?
C3A N1A C4A 102.4(11) . . ?
C5A N1A C2A 115.0(13) . . ?
C3A N1A C2A 109.4(11) . . ?
C4A N1A C2A 104.4(11) . . ?
C1A C2A N1A 116.3(13) . . ?
C1A C2A H2AA 108.2 . . ?
N1A C2A H2AA 108.2 . . ?
C1A C2A H2AB 108.2 . . ?
N1A C2A H2AB 108.2 . . ?
H2AA C2A H2AB 107.4 . . ?
N1A C3A H3AA 109.5 . . ?
N1A C3A H3AB 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
N1A C3A H3AC 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
N1A C5A H5AA 109.5 . . ?
N1A C5A H5AB 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
N1A C5A H5AC 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
O1A C1A C2A 114.3(13) . . ?
O1A C1A H1AA 122.8 . . ?
C2A C1A H1AA 122.8 . . ?
C1A O1A H1AB 109.5 . . ?
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
Co1 O13 1.949(3) 4_565 ?
Co1 O11 1.975(3) . ?
Co1 O21 1.994(3) . ?
Co1 Cl1 2.2443(14) . ?
Co2 O12 2.019(3) 3_765 ?
Co2 O12 2.019(3) . ?
Co2 O14 2.050(3) 4_565 ?
Co2 O14 2.050(3) 2_755 ?
Co2 O21 2.209(3) . ?
Co2 O21 2.209(3) 3_765 ?
C11 C12 1.386(6) . ?
C11 C16 1.408(6) . ?
C11 C17 1.480(6) . ?
C12 C13 1.377(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.397(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.399(6) . ?
C14 C18 1.489(6) . ?
C15 C16 1.383(7) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 O12 1.252(5) . ?
C17 O11 1.277(6) . ?
C18 O14 1.260(5) . ?
C18 O13 1.276(6) . ?
O13 Co1 1.949(3) 4_666 ?
O14 Co2 2.050(3) 2_745 ?
C21 C22 1.382(8) . ?
C21 C23 1.392(6) 3_775 ?
C21 C24 1.496(8) . ?
C22 C23 1.383(8) . ?
C22 H22 0.9300 . ?
C23 C21 1.392(6) 3_775 ?
C23 H23 0.9300 . ?
C24 O22 1.237(6) . ?
C24 O21 1.297(7) . ?
N1 C3 1.502(19) . ?
N1 C4 1.490(14) . ?
N1 C5 1.502(16) . ?
N1 C2 1.516(13) . ?
C1 O1 1.260(13) . ?
C1 C2 1.470(14) . ?
C1 H1 0.9300 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
O1 H1A 0.8200 . ?
C4A N1A 1.509(14) . ?
C4A H4AA 0.9600 . ?
C4A H4AB 0.9600 . ?
C4A H4AC 0.9600 . ?
N1A C5A 1.477(15) . ?
N1A C3A 1.517(16) . ?
N1A C2A 1.514(17) . ?
C2A C1A 1.496(16) . ?
C2A H2AA 0.9700 . ?
C2A H2AB 0.9700 . ?
C3A H3AA 0.9600 . ?
C3A H3AB 0.9600 . ?
C3A H3AC 0.9600 . ?
C5A H5AA 0.9600 . ?
C5A H5AB 0.9600 . ?
C5A H5AC 0.9600 . ?
C1A O1A 1.353(15) . ?
C1A H1AA 0.9300 . ?
O1A H1AB 0.8200 . ?
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
C16 C11 C12 C13 2.0(8) . . . . ?
C17 C11 C12 C13 -176.5(5) . . . . ?
C11 C12 C13 C14 -0.1(8) . . . . ?
C12 C13 C14 C15 -1.7(8) . . . . ?
C12 C13 C14 C18 178.4(5) . . . . ?
C13 C14 C15 C16 1.5(9) . . . . ?
C18 C14 C15 C16 -178.6(5) . . . . ?
C14 C15 C16 C11 0.5(9) . . . . ?
C12 C11 C16 C15 -2.2(8) . . . . ?
C17 C11 C16 C15 176.4(5) . . . . ?
C12 C11 C17 O12 -171.9(5) . . . . ?
C16 C11 C17 O12 9.6(8) . . . . ?
C12 C11 C17 O11 9.7(8) . . . . ?
C16 C11 C17 O11 -168.9(5) . . . . ?
C13 C14 C18 O14 -175.0(5) . . . . ?
C15 C14 C18 O14 5.1(8) . . . . ?
C13 C14 C18 O13 5.8(8) . . . . ?
C15 C14 C18 O13 -174.1(5) . . . . ?
O12 C17 O11 Co1 -11.1(8) . . . . ?
C11 C17 O11 Co1 167.2(3) . . . . ?
O11 C17 O12 Co2 32.1(8) . . . . ?
C11 C17 O12 Co2 -146.2(4) . . . . ?
O14 C18 O13 Co1 -5.2(8) . . . 4_666 ?
C14 C18 O13 Co1 173.9(4) . . . 4_666 ?
O13 C18 O14 Co2 -0.1(11) . . . 2_745 ?
C14 C18 O14 Co2 -179.2(4) . . . 2_745 ?
C23 C21 C22 C23 0.3(9) 3_775 . . . ?
C24 C21 C22 C23 -179.9(5) . . . . ?
C21 C22 C23 C21 -0.3(9) . . . 3_775 ?
C22 C21 C24 O22 -10.9(8) . . . . ?
C23 C21 C24 O22 168.9(6) 3_775 . . . ?
C22 C21 C24 O21 170.9(5) . . . . ?
C23 C21 C24 O21 -9.3(7) 3_775 . . . ?
O22 C24 O21 Co1 -13.0(7) . . . . ?
C21 C24 O21 Co1 165.2(4) . . . . ?
O22 C24 O21 Co2 100.7(6) . . . . ?
C21 C24 O21 Co2 -81.1(5) . . . . ?
O1 C1 C2 N1 18(4) . . . . ?
C3 N1 C2 C1 168.4(16) . . . . ?
C4 N1 C2 C1 50(2) . . . . ?
C5 N1 C2 C1 -76.6(19) . . . . ?
C5A N1A C2A C1A -49.5(16) . . . . ?
C3A N1A C2A C1A -179.0(12) . . . . ?
C4A N1A C2A C1A 72.0(15) . . . . ?
N1A C2A C1A O1A -65.6(18) . . . . ?