#------------------------------------------------------------------------------
#$Date: 2019-11-17 07:59:33 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228768 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/99/1549971.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_1549971
loop_
_publ_author_name
'Schulte, Kelsey A.'
'Vignesh, Kuduva R.'
'Dunbar, Kim R.'
_publ_section_title
;
 Effects of coordination sphere on unusually large zero field splitting
 and slow magnetic relaxation in trigonally symmetric molecules.
;
_journal_issue                   48
_journal_name_full               'Chemical science'
_journal_page_first              9018
_journal_page_last               9026
_journal_paper_doi               10.1039/c8sc02820f
_journal_volume                  9
_journal_year                    2018
_chemical_formula_moiety
'C33 H47 Co N4 O7 S3, C H2 Cl2, H2 O, C4 H12 N'
_chemical_formula_sum            'C38 H63 Cl2 Co N5 O8 S3'
_chemical_formula_weight         943.94
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2018-06-22
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-06-22 deposited with the CCDC.
2018-09-17 downloaded from the CCDC.
;
_cell_angle_alpha                107.139(2)
_cell_angle_beta                 97.232(2)
_cell_angle_gamma                101.356(2)
_cell_formula_units_Z            2
_cell_length_a                   8.8767(7)
_cell_length_b                   14.5893(11)
_cell_length_c                   19.0022(14)
_cell_measurement_reflns_used    20240
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.79
_cell_measurement_theta_min      4.71
_cell_volume                     2260.7(3)
_computing_cell_refinement       'SAINT+ Ver. 8.34A (Bruker-AXS, 2014)'
_computing_data_collection       'APEX3(Bruker-AXS, 2015)'
_computing_data_reduction        'SAINT+ Ver. 8.34A (Bruker-AXS, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008-2013)'
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker PHOTON area detector'
_diffrn_measurement_method       '0.5\ ω and 0.5\ φ scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26923
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.031
_diffrn_reflns_theta_min         2.481
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.799
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1305 before and 0.0582 after correction. The Ratio of minimum to maximum transmission is 0.6746. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             998
_exptl_crystal_size_max          0.369
_exptl_crystal_size_mid          0.342
_exptl_crystal_size_min          0.282
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.921
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         7962
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0478
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0470P)²+4.8812P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1237
_refine_ls_wR_factor_ref         0.1250
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7577
_reflns_number_total             7962
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8sc02820f2.cif
_cod_data_source_block           co_mst_oh2
_cod_depositor_comments
'Adding full bibliography for 1549971--1549976.cif.'
_cod_database_code               1549971
_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_estimated_absorpt_t_max   0.292
_shelx_estimated_absorpt_t_min   0.223
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 Cl2A-C38A \\sim Cl1-C38 \\sim Cl2-C38 \\sim Cl1A-C38A
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Cl2A \\sim Cl1A \\sim Cl1 \\sim C38A \\sim C38 \\sim Cl2: within 1.9A with
sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(Cl2A)=Sof(Cl1A)=Sof(C38A)=Sof(H38C)=Sof(H38D)=1-FVAR(1)
 Sof(Cl1)=Sof(Cl2)=Sof(C38)=Sof(H38A)=Sof(H38B)=FVAR(1)
5.a Free rotating group:
 O8(H8D,H8E)
5.b Rotating group:
 O7(H7A,H7B)
5.c Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C24(H24A,H24B), C1(H1A,H1B), C2(H2A,H2B), C12(H12A,H12B),
 C13(H13A,H13B), C38(H38A,H38B), C38A(H38C,H38D)
5.d Aromatic/amide H refined with riding coordinates:
 C9(H9), C6(H6), C17(H17), C31(H31), C28(H28), C20(H20)
5.e Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C33(H33A,H33B,H33C), C16(H16A,H16B,H16C), C11(H11A,H11B,
 H11C), C27(H27A,H27B,H27C), C22(H22A,H22B,H22C), C19(H19A,H19B,H19C), C35(H35A,
 H35B,H35C), C8(H8A,H8B,H8C), C30(H30A,H30B,H30C), C37(H37A,H37B,H37C),
 C34(H34A,H34B,H34C), C36(H36A,H36B,H36C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.84133(5) 0.73667(3) 0.31255(3) 0.01644(13) Uani 1 1 d . . . . .
S2 S 0.87397(9) 0.53802(5) 0.19649(4) 0.02115(17) Uani 1 1 d . . . . .
S3 S 0.94179(8) 0.87453(5) 0.20878(4) 0.02027(17) Uani 1 1 d . . . . .
N4 N 0.9776(3) 0.83134(18) 0.27358(14) 0.0191(5) Uani 1 1 d . . . . .
S1 S 0.61494(8) 0.82262(5) 0.42676(4) 0.02049(17) Uani 1 1 d . . . . .
Cl1 Cl 0.62014(17) 0.90831(12) -0.01278(7) 0.0630(4) Uani 0.851(3) 1 d D U P A
1
Cl2 Cl 0.9147(2) 0.85539(12) -0.03866(8) 0.0721(5) Uani 0.851(3) 1 d D U P A 1
O6 O 0.7720(2) 0.85407(16) 0.18487(12) 0.0239(5) Uani 1 1 d . . . . .
O7 O 0.6278(2) 0.71833(16) 0.24040(12) 0.0250(5) Uani 1 1 d . . . . .
H7A H 0.5582 0.7389 0.2661 0.037 Uiso 1 1 d GR . . . .
H7B H 0.6645 0.7630 0.2203 0.037 Uiso 1 1 d GR . . . .
O2 O 0.5003(2) 0.78424(18) 0.35653(13) 0.0281(5) Uani 1 1 d . . . . .
O1 O 0.6413(3) 0.92677(16) 0.46570(13) 0.0279(5) Uani 1 1 d . . . . .
O3 O 1.0276(3) 0.55805(16) 0.17765(13) 0.0288(5) Uani 1 1 d . . . . .
O4 O 0.7510(3) 0.55380(16) 0.14658(12) 0.0255(5) Uani 1 1 d . . . . .
O8 O 0.7992(3) 0.65283(18) 0.04260(14) 0.0337(5) Uani 1 1 d . . . . .
H8D H 0.8649 0.7106 0.0627 0.051 Uiso 1 1 d G . . . .
H8E H 0.7831 0.6262 0.0772 0.051 Uiso 1 1 d G . . . .
O5 O 1.0207(3) 0.84189(16) 0.14713(12) 0.0262(5) Uani 1 1 d . . . . .
N1 N 1.0613(3) 0.76441(18) 0.38992(14) 0.0175(5) Uani 1 1 d . . . . .
N2 N 0.7716(3) 0.79131(18) 0.41104(14) 0.0193(5) Uani 1 1 d . . . . .
N3 N 0.8694(3) 0.59626(18) 0.27992(14) 0.0205(5) Uani 1 1 d . . . . .
N5 N 0.3117(3) 0.6526(2) 0.05643(15) 0.0303(6) Uani 1 1 d . . . . .
C15 C 0.6651(4) 0.3687(2) 0.19135(17) 0.0217(6) Uani 1 1 d . . . . .
C10 C 0.4793(3) 0.6533(2) 0.45536(18) 0.0228(6) Uani 1 1 d . . . . .
C23 C 1.1677(3) 0.8528(2) 0.38396(17) 0.0194(6) Uani 1 1 d . . . . .
H23A H 1.2777 0.8550 0.4033 0.023 Uiso 1 1 calc R . . . .
H23B H 1.1427 0.9137 0.4144 0.023 Uiso 1 1 calc R . . . .
C3 C 0.5308(3) 0.7579(2) 0.48564(17) 0.0196(6) Uani 1 1 d . . . . .
C4 C 0.5059(3) 0.8083(2) 0.55657(18) 0.0210(6) Uani 1 1 d . . . . .
C32 C 0.9364(4) 1.0569(2) 0.30284(17) 0.0227(6) Uani 1 1 d . . . . .
C24 C 1.1475(3) 0.8474(2) 0.30246(17) 0.0202(6) Uani 1 1 d . . . . .
H24A H 1.2071 0.9097 0.2981 0.024 Uiso 1 1 calc R . . . .
H24B H 1.1870 0.7921 0.2731 0.024 Uiso 1 1 calc R . . . .
C9 C 0.3960(4) 0.6030(2) 0.49609(19) 0.0255(7) Uani 1 1 d . . . . .
H9 H 0.3627 0.5328 0.4767 0.031 Uiso 1 1 calc R . . . .
C6 C 0.4185(3) 0.7530(2) 0.59358(18) 0.0233(6) Uani 1 1 d . . . . .
H6 H 0.3987 0.7867 0.6412 0.028 Uiso 1 1 calc R . . . .
C17 C 0.6205(4) 0.2695(2) 0.18521(18) 0.0243(7) Uani 1 1 d . . . . .
H17 H 0.5150 0.2418 0.1864 0.029 Uiso 1 1 calc R . . . .
C1 C 1.0273(3) 0.7823(2) 0.46619(17) 0.0212(6) Uani 1 1 d . . . . .
H1A H 1.1241 0.8201 0.5038 0.025 Uiso 1 1 calc R . . . .
H1B H 0.9911 0.7182 0.4743 0.025 Uiso 1 1 calc R . . . .
C2 C 0.9022(3) 0.8396(2) 0.47652(17) 0.0230(6) Uani 1 1 d . . . . .
H2A H 0.8645 0.8396 0.5234 0.028 Uiso 1 1 calc R . . . .
H2B H 0.9457 0.9091 0.4800 0.028 Uiso 1 1 calc R . . . .
C21 C 0.9298(4) 0.3507(2) 0.18023(18) 0.0252(7) Uani 1 1 d . . . . .
C7 C 0.3602(4) 0.6518(2) 0.56366(19) 0.0260(7) Uani 1 1 d . . . . .
C26 C 1.1461(4) 1.0589(2) 0.23017(19) 0.0251(7) Uani 1 1 d . . . . .
C12 C 1.1242(3) 0.6758(2) 0.36671(17) 0.0201(6) Uani 1 1 d . . . . .
H12A H 1.1941 0.6720 0.4101 0.024 Uiso 1 1 calc R . . . .
H12B H 1.1857 0.6796 0.3272 0.024 Uiso 1 1 calc R . . . .
C13 C 0.9872(4) 0.5843(2) 0.33672(18) 0.0227(6) Uani 1 1 d . . . . .
H13A H 1.0258 0.5253 0.3139 0.027 Uiso 1 1 calc R . . . .
H13B H 0.9381 0.5740 0.3787 0.027 Uiso 1 1 calc R . . . .
C31 C 0.9911(4) 1.1589(2) 0.33583(18) 0.0261(7) Uani 1 1 d . . . . .
H31 H 0.9367 1.1935 0.3705 0.031 Uiso 1 1 calc R . . . .
C5 C 0.5651(4) 0.9180(2) 0.59778(19) 0.0266(7) Uani 1 1 d . . . . .
H5A H 0.6770 0.9387 0.5976 0.040 Uiso 1 1 calc GR . . . .
H5B H 0.5496 0.9325 0.6497 0.040 Uiso 1 1 calc GR . . . .
H5C H 0.5072 0.9541 0.5728 0.040 Uiso 1 1 calc GR . . . .
C18 C 0.7247(4) 0.2098(2) 0.17734(19) 0.0281(7) Uani 1 1 d . . . . .
C33 C 0.7969(4) 1.0066(2) 0.3282(2) 0.0287(7) Uani 1 1 d . . . . .
H33A H 0.7668 1.0559 0.3677 0.043 Uiso 1 1 calc GR . . . .
H33B H 0.8250 0.9558 0.3477 0.043 Uiso 1 1 calc GR . . . .
H33C H 0.7087 0.9757 0.2855 0.043 Uiso 1 1 calc GR . . . .
C14 C 0.8213(4) 0.4093(2) 0.18820(17) 0.0211(6) Uani 1 1 d . . . . .
C29 C 1.1228(4) 1.2122(2) 0.31973(19) 0.0280(7) Uani 1 1 d . . . . .
C25 C 1.0134(3) 1.0065(2) 0.24864(17) 0.0213(6) Uani 1 1 d . . . . .
C28 C 1.1962(4) 1.1608(2) 0.2671(2) 0.0281(7) Uani 1 1 d . . . . .
H28 H 1.2856 1.1967 0.2553 0.034 Uiso 1 1 calc R . . . .
C16 C 0.5404(4) 0.4260(2) 0.20124(19) 0.0264(7) Uani 1 1 d . . . . .
H16A H 0.4945 0.4288 0.1525 0.040 Uiso 1 1 calc GR . . . .
H16B H 0.5875 0.4934 0.2358 0.040 Uiso 1 1 calc GR . . . .
H16C H 0.4584 0.3931 0.2219 0.040 Uiso 1 1 calc GR . . . .
C11 C 0.5030(4) 0.5927(2) 0.3801(2) 0.0306(7) Uani 1 1 d . . . . .
H11A H 0.4405 0.6068 0.3401 0.046 Uiso 1 1 calc GR . . . .
H11B H 0.4699 0.5221 0.3739 0.046 Uiso 1 1 calc GR . . . .
H11C H 0.6141 0.6097 0.3774 0.046 Uiso 1 1 calc GR . . . .
C27 C 1.2399(4) 1.0139(3) 0.1743(2) 0.0339(8) Uani 1 1 d . . . . .
H27A H 1.2879 0.9674 0.1915 0.051 Uiso 1 1 calc GR . . . .
H27B H 1.3221 1.0664 0.1699 0.051 Uiso 1 1 calc GR . . . .
H27C H 1.1706 0.9788 0.1252 0.051 Uiso 1 1 calc GR . . . .
C20 C 0.8772(4) 0.2516(2) 0.17542(19) 0.0287(7) Uani 1 1 d . . . . .
H20 H 0.9498 0.2113 0.1706 0.034 Uiso 1 1 calc R . . . .
C22 C 1.1013(4) 0.3844(3) 0.1769(2) 0.0335(8) Uani 1 1 d . . . . .
H22A H 1.1089 0.3978 0.1297 0.050 Uiso 1 1 calc GR . . . .
H22B H 1.1544 0.3322 0.1794 0.050 Uiso 1 1 calc GR . . . .
H22C H 1.1511 0.4447 0.2193 0.050 Uiso 1 1 calc GR . . . .
C19 C 0.6731(4) 0.1028(3) 0.1728(2) 0.0385(9) Uani 1 1 d . . . . .
H19A H 0.6281 0.0992 0.2168 0.058 Uiso 1 1 calc GR . . . .
H19B H 0.7637 0.0737 0.1719 0.058 Uiso 1 1 calc GR . . . .
H19C H 0.5941 0.0662 0.1270 0.058 Uiso 1 1 calc GR . . . .
C35 C 0.3446(5) 0.5795(3) 0.0943(2) 0.0423(9) Uani 1 1 d . . . . .
H35A H 0.3296 0.5145 0.0562 0.063 Uiso 1 1 calc GR . . . .
H35B H 0.2726 0.5744 0.1288 0.063 Uiso 1 1 calc GR . . . .
H35C H 0.4528 0.6019 0.1224 0.063 Uiso 1 1 calc GR . . . .
C8 C 0.2583(4) 0.5959(3) 0.6032(2) 0.0375(9) Uani 1 1 d . . . . .
H8A H 0.1514 0.5702 0.5734 0.056 Uiso 1 1 calc GR . . . .
H8B H 0.2568 0.6406 0.6528 0.056 Uiso 1 1 calc GR . . . .
H8C H 0.3007 0.5408 0.6088 0.056 Uiso 1 1 calc GR . . . .
C30 C 1.1843(5) 1.3219(3) 0.3598(2) 0.0381(9) Uani 1 1 d . . . . .
H30A H 1.0976 1.3543 0.3588 0.057 Uiso 1 1 calc GR . . . .
H30B H 1.2628 1.3491 0.3346 0.057 Uiso 1 1 calc GR . . . .
H30C H 1.2323 1.3336 0.4120 0.057 Uiso 1 1 calc GR . . . .
C37 C 0.4196(5) 0.6573(3) 0.0028(2) 0.0430(9) Uani 1 1 d . . . . .
H37A H 0.5283 0.6755 0.0298 0.065 Uiso 1 1 calc GR . . . .
H37B H 0.4029 0.7071 -0.0205 0.065 Uiso 1 1 calc GR . . . .
H37C H 0.3984 0.5925 -0.0362 0.065 Uiso 1 1 calc GR . . . .
C34 C 0.3390(6) 0.7527(3) 0.1127(2) 0.0561(12) Uani 1 1 d . . . . .
H34A H 0.2671 0.7506 0.1477 0.084 Uiso 1 1 calc GR . . . .
H34B H 0.3205 0.7998 0.0870 0.084 Uiso 1 1 calc GR . . . .
H34C H 0.4474 0.7737 0.1406 0.084 Uiso 1 1 calc GR . . . .
C36 C 0.1459(4) 0.6179(4) 0.0142(2) 0.0521(11) Uani 1 1 d . . . . .
H36A H 0.1308 0.5528 -0.0236 0.078 Uiso 1 1 calc GR . . . .
H36B H 0.1233 0.6652 -0.0106 0.078 Uiso 1 1 calc GR . . . .
H36C H 0.0750 0.6129 0.0493 0.078 Uiso 1 1 calc GR . . . .
C38 C 0.8037(7) 0.9024(7) 0.0261(3) 0.0709(16) Uani 0.851(3) 1 d D U P A 1
H38A H 0.7905 0.8607 0.0587 0.085 Uiso 0.851(3) 1 calc R . P A 1
H38B H 0.8629 0.9699 0.0585 0.085 Uiso 0.851(3) 1 calc R . P A 1
Cl2A Cl 0.696(2) 0.8408(15) -0.0431(11) 0.146(5) Uiso 0.149(3) 1 d D U P A 2
Cl1A Cl 0.9556(19) 0.9983(14) 0.0105(11) 0.130(4) Uiso 0.149(3) 1 d D U P A 2
C38A C 0.828(5) 0.915(4) 0.0383(15) 0.092(5) Uiso 0.149(3) 1 d D U P A 2
H38C H 0.8852 0.8753 0.0602 0.110 Uiso 0.149(3) 1 calc R . P A 2
H38D H 0.7736 0.9507 0.0759 0.110 Uiso 0.149(3) 1 calc R . P A 2
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'
S S 0.3331 0.5567 '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
N4 Co1 O7 97.21(9) .
N4 Co1 N1 81.48(9) .
N4 Co1 N2 118.90(10) .
N4 Co1 N3 114.81(10) .
O7 Co1 N1 176.72(9) .
N2 Co1 O7 97.10(9) .
N2 Co1 N1 80.99(9) .
N2 Co1 N3 120.04(10) .
N3 Co1 O7 100.82(9) .
N3 Co1 N1 82.46(10) .
O3 S2 O4 114.14(14) .
O3 S2 N3 113.83(13) .
O3 S2 C14 107.37(14) .
O4 S2 N3 108.80(13) .
O4 S2 C14 106.60(13) .
N3 S2 C14 105.47(13) .
N4 S3 C25 106.68(14) .
O6 S3 N4 108.95(13) .
O6 S3 C25 106.92(13) .
O5 S3 N4 113.64(13) .
O5 S3 O6 113.07(13) .
O5 S3 C25 107.16(14) .
S3 N4 Co1 132.28(15) .
C24 N4 Co1 112.71(18) .
C24 N4 S3 113.88(19) .
O2 S1 N2 108.52(13) .
O2 S1 C3 104.18(13) .
O1 S1 O2 115.23(14) .
O1 S1 N2 112.53(14) .
O1 S1 C3 107.35(14) .
N2 S1 C3 108.51(13) .
Co1 O7 H7A 111.1 .
Co1 O7 H7B 95.9 .
H7A O7 H7B 108.3 .
H8D O8 H8E 109.5 .
C23 N1 Co1 106.83(17) .
C1 N1 Co1 107.80(17) .
C1 N1 C23 111.5(2) .
C1 N1 C12 111.0(2) .
C12 N1 Co1 107.86(17) .
C12 N1 C23 111.6(2) .
S1 N2 Co1 130.46(15) .
C2 N2 Co1 113.93(18) .
C2 N2 S1 112.23(19) .
S2 N3 Co1 122.80(14) .
C13 N3 Co1 110.36(18) .
C13 N3 S2 114.2(2) .
C37 N5 C35 108.6(3) .
C37 N5 C36 109.4(3) .
C34 N5 C35 110.6(3) .
C34 N5 C37 108.9(3) .
C34 N5 C36 110.5(3) .
C36 N5 C35 108.9(3) .
C17 C15 C14 118.9(3) .
C17 C15 C16 116.7(3) .
C14 C15 C16 124.5(3) .
C3 C10 C11 124.1(3) .
C9 C10 C3 118.3(3) .
C9 C10 C11 117.6(3) .
N1 C23 H23A 109.9 .
N1 C23 H23B 109.9 .
N1 C23 C24 109.0(2) .
H23A C23 H23B 108.3 .
C24 C23 H23A 109.9 .
C24 C23 H23B 109.9 .
C10 C3 S1 117.5(2) .
C4 C3 S1 121.9(2) .
C4 C3 C10 120.4(3) .
C3 C4 C6 118.0(3) .
C3 C4 C5 125.8(3) .
C6 C4 C5 116.2(3) .
C31 C32 C33 117.2(3) .
C31 C32 C25 118.6(3) .
C25 C32 C33 124.2(3) .
N4 C24 C23 107.6(2) .
N4 C24 H24A 110.2 .
N4 C24 H24B 110.2 .
C23 C24 H24A 110.2 .
C23 C24 H24B 110.2 .
H24A C24 H24B 108.5 .
C10 C9 H9 118.9 .
C7 C9 C10 122.3(3) .
C7 C9 H9 118.9 .
C4 C6 H6 118.7 .
C7 C6 C4 122.7(3) .
C7 C6 H6 118.7 .
C15 C17 H17 119.0 .
C18 C17 C15 122.1(3) .
C18 C17 H17 119.0 .
N1 C1 H1A 109.6 .
N1 C1 H1B 109.6 .
N1 C1 C2 110.5(2) .
H1A C1 H1B 108.1 .
C2 C1 H1A 109.6 .
C2 C1 H1B 109.6 .
N2 C2 C1 108.0(2) .
N2 C2 H2A 110.1 .
N2 C2 H2B 110.1 .
C1 C2 H2A 110.1 .
C1 C2 H2B 110.1 .
H2A C2 H2B 108.4 .
C14 C21 C22 126.3(3) .
C20 C21 C14 117.6(3) .
C20 C21 C22 116.1(3) .
C9 C7 C8 120.9(3) .
C6 C7 C9 118.1(3) .
C6 C7 C8 121.0(3) .
C25 C26 C27 125.6(3) .
C28 C26 C25 117.6(3) .
C28 C26 C27 116.8(3) .
N1 C12 H12A 110.0 .
N1 C12 H12B 110.0 .
N1 C12 C13 108.5(2) .
H12A C12 H12B 108.4 .
C13 C12 H12A 110.0 .
C13 C12 H12B 110.0 .
N3 C13 C12 110.4(2) .
N3 C13 H13A 109.6 .
N3 C13 H13B 109.6 .
C12 C13 H13A 109.6 .
C12 C13 H13B 109.6 .
H13A C13 H13B 108.1 .
C32 C31 H31 118.9 .
C32 C31 C29 122.3(3) .
C29 C31 H31 118.9 .
C4 C5 H5A 109.5 .
C4 C5 H5B 109.5 .
C4 C5 H5C 109.5 .
H5A C5 H5B 109.5 .
H5A C5 H5C 109.5 .
H5B C5 H5C 109.5 .
C17 C18 C19 120.6(3) .
C20 C18 C17 118.0(3) .
C20 C18 C19 121.4(3) .
C32 C33 H33A 109.5 .
C32 C33 H33B 109.5 .
C32 C33 H33C 109.5 .
H33A C33 H33B 109.5 .
H33A C33 H33C 109.5 .
H33B C33 H33C 109.5 .
C15 C14 S2 117.3(2) .
C21 C14 S2 122.2(2) .
C21 C14 C15 120.4(3) .
C31 C29 C30 120.8(3) .
C28 C29 C31 117.7(3) .
C28 C29 C30 121.4(3) .
C32 C25 S3 117.3(2) .
C32 C25 C26 120.4(3) .
C26 C25 S3 122.3(2) .
C26 C28 H28 118.3 .
C29 C28 C26 123.4(3) .
C29 C28 H28 118.3 .
C15 C16 H16A 109.5 .
C15 C16 H16B 109.5 .
C15 C16 H16C 109.5 .
H16A C16 H16B 109.5 .
H16A C16 H16C 109.5 .
H16B C16 H16C 109.5 .
C10 C11 H11A 109.5 .
C10 C11 H11B 109.5 .
C10 C11 H11C 109.5 .
H11A C11 H11B 109.5 .
H11A C11 H11C 109.5 .
H11B C11 H11C 109.5 .
C26 C27 H27A 109.5 .
C26 C27 H27B 109.5 .
C26 C27 H27C 109.5 .
H27A C27 H27B 109.5 .
H27A C27 H27C 109.5 .
H27B C27 H27C 109.5 .
C21 C20 H20 118.5 .
C18 C20 C21 123.0(3) .
C18 C20 H20 118.5 .
C21 C22 H22A 109.5 .
C21 C22 H22B 109.5 .
C21 C22 H22C 109.5 .
H22A C22 H22B 109.5 .
H22A C22 H22C 109.5 .
H22B C22 H22C 109.5 .
C18 C19 H19A 109.5 .
C18 C19 H19B 109.5 .
C18 C19 H19C 109.5 .
H19A C19 H19B 109.5 .
H19A C19 H19C 109.5 .
H19B C19 H19C 109.5 .
N5 C35 H35A 109.5 .
N5 C35 H35B 109.5 .
N5 C35 H35C 109.5 .
H35A C35 H35B 109.5 .
H35A C35 H35C 109.5 .
H35B C35 H35C 109.5 .
C7 C8 H8A 109.5 .
C7 C8 H8B 109.5 .
C7 C8 H8C 109.5 .
H8A C8 H8B 109.5 .
H8A C8 H8C 109.5 .
H8B C8 H8C 109.5 .
C29 C30 H30A 109.5 .
C29 C30 H30B 109.5 .
C29 C30 H30C 109.5 .
H30A C30 H30B 109.5 .
H30A C30 H30C 109.5 .
H30B C30 H30C 109.5 .
N5 C37 H37A 109.5 .
N5 C37 H37B 109.5 .
N5 C37 H37C 109.5 .
H37A C37 H37B 109.5 .
H37A C37 H37C 109.5 .
H37B C37 H37C 109.5 .
N5 C34 H34A 109.5 .
N5 C34 H34B 109.5 .
N5 C34 H34C 109.5 .
H34A C34 H34B 109.5 .
H34A C34 H34C 109.5 .
H34B C34 H34C 109.5 .
N5 C36 H36A 109.5 .
N5 C36 H36B 109.5 .
N5 C36 H36C 109.5 .
H36A C36 H36B 109.5 .
H36A C36 H36C 109.5 .
H36B C36 H36C 109.5 .
Cl1 C38 Cl2 114.9(3) .
Cl1 C38 H38A 108.5 .
Cl1 C38 H38B 108.5 .
Cl2 C38 H38A 108.5 .
Cl2 C38 H38B 108.5 .
H38A C38 H38B 107.5 .
Cl1A Cl1A C38A 140(4) 2_775
Cl2A C38A Cl1A 105.1(15) .
Cl2A C38A H38C 110.7 .
Cl2A C38A H38D 110.7 .
Cl1A C38A H38C 110.7 .
Cl1A C38A H38D 110.7 .
H38C C38A H38D 108.8 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N4 2.022(2) .
Co1 O7 2.115(2) .
Co1 N1 2.180(2) .
Co1 N2 2.032(2) .
Co1 N3 2.033(3) .
S2 O3 1.450(2) .
S2 O4 1.453(2) .
S2 N3 1.573(3) .
S2 C14 1.797(3) .
S3 N4 1.566(3) .
S3 O6 1.462(2) .
S3 O5 1.449(2) .
S3 C25 1.795(3) .
N4 C24 1.486(4) .
S1 O2 1.457(2) .
S1 O1 1.437(2) .
S1 N2 1.583(2) .
S1 C3 1.804(3) .
Cl1 C38 1.732(6) .
Cl2 C38 1.741(6) .
O7 H7A 0.8792 .
O7 H7B 0.8788 .
O8 H8D 0.8698 .
O8 H8E 0.8693 .
N1 C23 1.483(4) .
N1 C1 1.476(4) .
N1 C12 1.479(4) .
N2 C2 1.479(4) .
N3 C13 1.479(4) .
N5 C35 1.504(5) .
N5 C37 1.490(4) .
N5 C34 1.486(5) .
N5 C36 1.495(5) .
C15 C17 1.389(4) .
C15 C14 1.412(4) .
C15 C16 1.512(4) .
C10 C3 1.419(4) .
C10 C9 1.396(4) .
C10 C11 1.508(5) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C23 C24 1.513(4) .
C3 C4 1.400(4) .
C4 C6 1.404(4) .
C4 C5 1.510(4) .
C32 C31 1.391(4) .
C32 C33 1.518(4) .
C32 C25 1.413(4) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C9 H9 0.9500 .
C9 C7 1.382(5) .
C6 H6 0.9500 .
C6 C7 1.379(5) .
C17 H17 0.9500 .
C17 C18 1.383(5) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C1 C2 1.515(4) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C21 C14 1.402(5) .
C21 C20 1.401(5) .
C21 C22 1.520(4) .
C7 C8 1.512(4) .
C26 C25 1.415(4) .
C26 C28 1.395(5) .
C26 C27 1.510(5) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C12 C13 1.524(4) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C31 H31 0.9500 .
C31 C29 1.391(5) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C18 C20 1.380(5) .
C18 C19 1.511(5) .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C29 C28 1.379(5) .
C29 C30 1.507(5) .
C28 H28 0.9500 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C20 H20 0.9500 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
Cl2A C38A 1.733(9) .
Cl1A Cl1A 0.93(3) 2_775
Cl1A C38A 1.736(9) .
C38A H38C 0.9900 .
C38A H38D 0.9900 .
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
Co1 N4 C24 C23 -39.4(3) .
Co1 N1 C23 C24 -39.8(3) .
Co1 N1 C1 C2 -36.9(3) .
Co1 N1 C12 C13 -35.0(3) .
Co1 N2 C2 C1 -36.4(3) .
Co1 N3 C13 C12 -40.5(3) .
S2 N3 C13 C12 102.6(3) .
S3 N4 C24 C23 151.2(2) .
N4 S3 C25 C32 -67.0(3) .
N4 S3 C25 C26 110.0(3) .
S1 N2 C2 C1 162.1(2) .
S1 C3 C4 C6 170.5(2) .
S1 C3 C4 C5 -9.6(4) .
O6 S3 N4 Co1 13.1(2) .
O6 S3 N4 C24 179.8(2) .
O6 S3 C25 C32 49.5(3) .
O6 S3 C25 C26 -133.6(3) .
O2 S1 N2 Co1 13.8(2) .
O2 S1 N2 C2 171.4(2) .
O2 S1 C3 C10 50.9(3) .
O2 S1 C3 C4 -124.5(3) .
O1 S1 N2 Co1 -114.90(19) .
O1 S1 N2 C2 42.7(2) .
O1 S1 C3 C10 173.6(2) .
O1 S1 C3 C4 -1.8(3) .
O3 S2 N3 Co1 85.16(19) .
O3 S2 N3 C13 -52.8(2) .
O3 S2 C14 C15 -169.4(2) .
O3 S2 C14 C21 11.7(3) .
O4 S2 N3 Co1 -43.36(19) .
O4 S2 N3 C13 178.64(19) .
O4 S2 C14 C15 -46.7(3) .
O4 S2 C14 C21 134.4(3) .
O5 S3 N4 Co1 -113.96(19) .
O5 S3 N4 C24 52.7(2) .
O5 S3 C25 C32 171.0(2) .
O5 S3 C25 C26 -12.1(3) .
N1 C23 C24 N4 52.4(3) .
N1 C1 C2 N2 48.3(3) .
N1 C12 C13 N3 50.7(3) .
N2 S1 C3 C10 -64.5(3) .
N2 S1 C3 C4 120.0(2) .
N3 S2 C14 C15 68.9(3) .
N3 S2 C14 C21 -110.0(3) .
C15 C17 C18 C20 -0.2(5) .
C15 C17 C18 C19 178.4(3) .
C10 C3 C4 C6 -4.8(4) .
C10 C3 C4 C5 175.1(3) .
C10 C9 C7 C6 -4.3(5) .
C10 C9 C7 C8 174.9(3) .
C23 N1 C1 C2 80.1(3) .
C23 N1 C12 C13 -152.1(2) .
C3 S1 N2 Co1 126.45(19) .
C3 S1 N2 C2 -76.0(2) .
C3 C10 C9 C7 1.1(5) .
C3 C4 C6 C7 1.5(5) .
C4 C6 C7 C9 3.0(5) .
C4 C6 C7 C8 -176.2(3) .
C32 C31 C29 C28 2.4(5) .
C32 C31 C29 C30 -176.5(3) .
C9 C10 C3 S1 -171.9(2) .
C9 C10 C3 C4 3.6(4) .
C17 C15 C14 S2 -179.9(2) .
C17 C15 C14 C21 -1.0(5) .
C17 C18 C20 C21 -0.7(5) .
C1 N1 C23 C24 -157.4(2) .
C1 N1 C12 C13 82.9(3) .
C12 N1 C23 C24 77.8(3) .
C12 N1 C1 C2 -154.8(2) .
C31 C32 C25 S3 178.8(2) .
C31 C32 C25 C26 1.8(5) .
C31 C29 C28 C26 -0.7(5) .
C5 C4 C6 C7 -178.3(3) .
C33 C32 C31 C29 176.8(3) .
C33 C32 C25 S3 -0.9(4) .
C33 C32 C25 C26 -177.9(3) .
C14 S2 N3 Co1 -157.39(16) .
C14 S2 N3 C13 64.6(2) .
C14 C15 C17 C18 1.1(5) .
C14 C21 C20 C18 0.7(5) .
C25 S3 N4 Co1 128.18(19) .
C25 S3 N4 C24 -65.1(2) .
C25 C32 C31 C29 -2.9(5) .
C25 C26 C28 C29 -0.4(5) .
C28 C26 C25 S3 -177.0(2) .
C28 C26 C25 C32 -0.2(5) .
C16 C15 C17 C18 -178.8(3) .
C16 C15 C14 S2 -0.1(4) .
C16 C15 C14 C21 178.9(3) .
C11 C10 C3 S1 5.5(4) .
C11 C10 C3 C4 -179.0(3) .
C11 C10 C9 C7 -176.4(3) .
C27 C26 C25 S3 2.3(5) .
C27 C26 C25 C32 179.1(3) .
C27 C26 C28 C29 -179.7(3) .
C20 C21 C14 S2 179.0(2) .
C20 C21 C14 C15 0.2(5) .
C22 C21 C14 S2 -0.4(5) .
C22 C21 C14 C15 -179.3(3) .
C22 C21 C20 C18 -179.8(3) .
C19 C18 C20 C21 -179.3(3) .
C30 C29 C28 C26 178.2(3) .
Cl1A Cl1A C38A Cl2A -83(6) 2_775
