#------------------------------------------------------------------------------
#$Date: 2021-06-05 21:14:42 +0300 (Sat, 05 Jun 2021) $
#$Revision: 265974 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/24/7242458.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_7242458
loop_
_publ_author_name
'Hasuo, Naohiro'
'Takahashi, Kiyonori'
'Hisaki, Ichiro'
'Kokado, Kenta'
'Nakamura, Takayoshi'
_publ_section_title
;
 Molecular motion of halogenated ethylammonium/[18]crown-6 supramolecular
 ions in nickel dithiolate magnetic crystals
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              2756
_journal_page_last               2763
_journal_paper_doi               10.1039/D1CE00253H
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C6 Ni S10, C2 H7 Cl N, C12 H24 O6'
_chemical_formula_sum            'C20 H31 Cl N Ni O6 S10'
_chemical_formula_weight         796.22
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-12-31
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2020-12-31 deposited with the CCDC.	2021-03-18 downloaded from the CCDC.
;
_cell_angle_alpha                92.083(2)
_cell_angle_beta                 111.733(2)
_cell_angle_gamma                96.128(2)
_cell_formula_units_Z            2
_cell_length_a                   11.2185(3)
_cell_length_b                   12.3084(3)
_cell_length_c                   12.7536(3)
_cell_measurement_reflns_used    28564
_cell_measurement_temperature    153
_cell_measurement_theta_max      30.9790
_cell_measurement_theta_min      2.2800
_cell_volume                     1621.02(7)
_computing_cell_refinement       'CrysAlisPro 1.171.41.63a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.63a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.63a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      153
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.836
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -56.00  18.00   0.50    0.35    --    5.18 -31.00  -4.02  148
  2  ω     39.00  78.00   0.50    0.35    --    5.18  51.00 -81.00   78
  3  ω     -8.00  19.00   0.50    0.35    --    5.18 -28.00 -96.36   54
  4  ω    -69.00 -22.00   0.50    0.35    --    5.18 -28.00 -96.36   94
  5  ω    -63.00 -34.00   0.50    0.35    --    5.18 -27.00-127.27   58
  6  ω    -28.00  19.00   0.50    0.35    --    5.18 -28.00-177.36   94
  7  ω    -17.00  18.00   0.50    0.35    --    5.18 -27.00-127.27   70
  8  ω    -69.00 -43.00   0.50    0.35    --    5.18 -19.00 -60.00   52
  9  ω    -31.00  18.00   0.50    0.35    --    5.18 -19.00 -60.00   98
 10  ω    -61.00  18.00   0.50    0.35    --    5.18 -37.00  60.00  158
 11  ω    -67.00  19.00   0.50    0.35    --    5.18 -51.00 132.00  172
 12  ω    -64.00  18.00   0.50    0.35    --    5.18 -37.00 150.00  164
 13  ω    -17.00  29.00   0.50    0.35    --   -4.95 -99.00-180.00   92
 14  ω    -16.00  28.00   0.50    0.35    --   -4.95 -99.00 -30.00   88
 15  ω    -76.00 -31.00   0.50    0.35    --   -4.95 -51.00 132.00   90
 16  ω     40.00  67.00   0.50    0.35    --   -4.95  51.00 -81.00   54
 17  ω    -10.00  16.00   0.50    0.35    --   -4.95  51.00 -81.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0551059000
_diffrn_orient_matrix_UB_12      -0.0324577000
_diffrn_orient_matrix_UB_13      0.0021433000
_diffrn_orient_matrix_UB_21      -0.0212035000
_diffrn_orient_matrix_UB_22      -0.0154803000
_diffrn_orient_matrix_UB_23      -0.0588008000
_diffrn_orient_matrix_UB_31      0.0350067000
_diffrn_orient_matrix_UB_32      -0.0457038000
_diffrn_orient_matrix_UB_33      0.0121152000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0902
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.836
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            41879
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.836
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.920
_diffrn_reflns_theta_min         2.073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Mova (Mo) X-ray Source'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.361
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42090
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.63a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_description       block
_exptl_crystal_F_000             822
_exptl_crystal_size_max          0.69
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.748
_refine_diff_density_min         -0.744
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         8598
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0438
_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/[σ²(Fo²)+(0.0819P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1218
_refine_ls_wR_factor_ref         0.1293
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6920
_reflns_number_total             8598
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00253h3.cif
_cod_data_source_block           153k-f
_cod_depositor_comments
'Adding full bibliography for 7242434--7242480.cif.'
_cod_database_code               7242458
_shelx_shelxl_version_number     2018/1
_chemical_oxdiff_formula         C20H30NO6NiS10Cl
_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   0.792
_shelx_estimated_absorpt_t_min   0.454
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups, All N(H,H,H) groups
2. Others
 Sof(Cl1A)=Sof(H1bc)=Sof(H1bd)=Sof(C2A)=Sof(H2Aa)=Sof(H2Ab)=1-FVAR(1)
 Sof(H1aa)=Sof(H1ab)=Sof(C2)=Sof(H2a)=Sof(H2b)=Sof(Cl1)=FVAR(1)
 Sof(H3bc)=Sof(H3bd)=Sof(O5A)=Sof(O4A)=Sof(C10A)=Sof(H10c)=Sof(H10d)=Sof(C9A)=
 Sof(H9Aa)=Sof(H9Ab)=Sof(H11c)=Sof(H11d)=Sof(C8A)=Sof(H8Aa)=Sof(H8Ab)=Sof(O3A)=
 Sof(C12A)=Sof(H12c)=Sof(H12d)=Sof(C13A)=Sof(H13c)=Sof(H13d)=Sof(C6A)=Sof(H6Aa)=
 Sof(H6Ab)=Sof(O6A)=Sof(O2A)=Sof(C14A)=Sof(H14c)=Sof(H14d)=Sof(C4A)=Sof(H4Aa)=
 Sof(H4Ab)=Sof(C5A)=Sof(H5Aa)=Sof(H5Ab)=Sof(O1A)=Sof(C7A)=Sof(H7Aa)=Sof(H7Ab)=1-
 FVAR(2)
 Sof(O4)=Sof(O1)=Sof(O3)=Sof(O6)=Sof(H3aa)=Sof(H3ab)=Sof(O5)=Sof(O2)=Sof(C9)=
 Sof(H9a)=Sof(H9b)=Sof(C5)=Sof(H5a)=Sof(H5b)=Sof(C13)=Sof(H13a)=Sof(H13b)=
 Sof(C14)=Sof(H14a)=Sof(H14b)=Sof(C4)=Sof(H4a)=Sof(H4b)=Sof(C7)=Sof(H7a)=
 Sof(H7b)=Sof(C12)=Sof(H12a)=Sof(H12b)=Sof(C6)=Sof(H6a)=Sof(H6b)=Sof(C8)=
 Sof(H8a)=Sof(H8b)=Sof(C10)=Sof(H10a)=Sof(H10b)=Sof(H11a)=Sof(H11b)=FVAR(2)
3.a Secondary CH2 refined with riding coordinates:
 C1(H1bc,H1bd), C1(H1aa,H1ab), C3(H3aa,H3ab), C3(H3bc,H3bd), C9(H9a,H9b),
 C5(H5a,H5b), C13(H13a,H13b), C14(H14a,H14b), C4(H4a,H4b), C7(H7a,H7b), C2(H2a,
 H2b), C12(H12a,H12b), C6(H6a,H6b), C2A(H2Aa,H2Ab), C8(H8a,H8b), C10(H10a,H10b),
  C10A(H10c,H10d), C9A(H9Aa,H9Ab), C11(H11a,H11b), C11(H11c,H11d), C8A(H8Aa,
 H8Ab), C12A(H12c,H12d), C13A(H13c,H13d), C6A(H6Aa,H6Ab), C14A(H14c,H14d),
 C4A(H4Aa,H4Ab), C5A(H5Aa,H5Ab), C7A(H7Aa,H7Ab)
3.b Idealised Me refined as rotating group:
 N1(H1a,H1b,H1c)
;
_olex2_exptl_crystal_mounting_method loop
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 7.274
_oxdiff_exptl_absorpt_empirical_full_min 0.402
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
Ni1 Ni 0.84535(2) 0.89065(2) 0.51205(2) 0.02617(9) Uani 1 1 d . . . . .
S6 S 0.69183(5) 0.97792(4) 0.52242(4) 0.03431(13) Uani 1 1 d . . . . .
S2 S 1.00578(5) 0.81104(4) 0.50743(4) 0.03192(12) Uani 1 1 d . . . . .
S1 S 0.79434(5) 0.93583(4) 0.34061(4) 0.03272(12) Uani 1 1 d . . . . .
S7 S 0.89729(5) 0.84207(4) 0.68234(4) 0.03150(12) Uani 1 1 d . . . . .
S8 S 0.61350(5) 1.02793(4) 0.72134(5) 0.03357(13) Uani 1 1 d . . . . .
S9 S 0.80098(5) 0.90102(4) 0.86680(4) 0.03280(12) Uani 1 1 d . . . . .
S4 S 1.10019(5) 0.77046(5) 0.31753(5) 0.03733(13) Uani 1 1 d . . . . .
S3 S 0.91159(5) 0.89233(4) 0.16615(4) 0.03439(13) Uani 1 1 d . . . . .
S10 S 0.62529(6) 1.00326(5) 0.95582(5) 0.04077(14) Uani 1 1 d . . . . .
S5 S 1.09172(6) 0.78827(5) 0.08374(5) 0.04456(15) Uani 1 1 d . . . . .
Cl1A Cl 0.8079(9) 0.4690(8) 0.5120(5) 0.0565(19) Uani 0.178(6) 1 d . . P A 2
N1 N 0.66774(16) 0.50222(12) 0.25479(14) 0.0291(3) Uani 1 1 d . . . . .
H1A H 0.663307 0.517615 0.184287 0.035 Uiso 1 1 calc R U . . .
H1B H 0.588820 0.504225 0.259099 0.035 Uiso 1 1 calc R U . . .
H1C H 0.691829 0.434240 0.268639 0.035 Uiso 1 1 calc R U . . .
C18 C 0.70837(18) 0.96675(15) 0.66045(17) 0.0278(4) Uani 1 1 d . . . . .
C19 C 0.79643(19) 0.90713(15) 0.72977(16) 0.0275(4) Uani 1 1 d . . . . .
C15 C 0.90616(19) 0.88159(15) 0.30015(17) 0.0289(4) Uani 1 1 d . . . . .
C17 C 1.0375(2) 0.81582(17) 0.18406(18) 0.0338(4) Uani 1 1 d . . . . .
C20 C 0.6774(2) 0.97911(15) 0.85341(18) 0.0316(4) Uani 1 1 d . . . . .
C16 C 0.99682(19) 0.82558(15) 0.37231(17) 0.0288(4) Uani 1 1 d . . . . .
O4 O 0.7138(3) 0.6172(2) 0.0821(3) 0.0345(7) Uani 0.497(2) 1 d . . P B 1
O1 O 0.5013(3) 0.3208(3) 0.3076(3) 0.0400(8) Uani 0.497(2) 1 d . . P B 1
O3 O 0.4978(3) 0.6543(2) 0.1358(3) 0.0378(7) Uani 0.497(2) 1 d . . P B 1
O6 O 0.7206(3) 0.2816(2) 0.2655(3) 0.0334(7) Uani 0.497(2) 1 d . . P B 1
C1 C 0.7646(2) 0.58487(17) 0.34029(19) 0.0387(5) Uani 1 1 d . . . . .
H1BC H 0.796154 0.642904 0.301620 0.046 Uiso 0.178(6) 1 calc R U P A 2
H1BD H 0.723836 0.619500 0.387536 0.046 Uiso 0.178(6) 1 calc R U P A 2
H1AA H 0.743036 0.659222 0.320138 0.046 Uiso 0.822(6) 1 calc R U P A 1
H1AB H 0.851201 0.579080 0.338651 0.046 Uiso 0.822(6) 1 calc R U P A 1
C3 C 0.6455(3) 0.20313(19) 0.2999(3) 0.0573(7) Uani 1 1 d . . . . .
H3AA H 0.581740 0.160298 0.231112 0.069 Uiso 0.497(2) 1 calc R U P B 1
H3AB H 0.703119 0.151929 0.344527 0.069 Uiso 0.497(2) 1 calc R U P B 1
H3BC H 0.714894 0.214179 0.376285 0.069 Uiso 0.503(2) 1 calc R U P B 2
H3BD H 0.595982 0.129946 0.293384 0.069 Uiso 0.503(2) 1 calc R U P B 2
O5 O 0.7956(3) 0.4114(3) 0.1174(3) 0.0363(7) Uani 0.497(2) 1 d . . P B 1
O2 O 0.4279(3) 0.5312(3) 0.2897(3) 0.0409(8) Uani 0.497(2) 1 d . . P B 1
C9 C 0.5617(7) 0.7346(5) 0.0908(6) 0.0395(14) Uani 0.497(2) 1 d . . P B 1
H9A H 0.632604 0.779780 0.153236 0.047 Uiso 0.497(2) 1 calc R U P B 1
H9B H 0.499921 0.783501 0.047158 0.047 Uiso 0.497(2) 1 calc R U P B 1
C5 C 0.4342(11) 0.3625(13) 0.3695(11) 0.039(2) Uani 0.497(2) 1 d . . P B 1
H5A H 0.496344 0.401468 0.441403 0.047 Uiso 0.497(2) 1 calc R U P B 1
H5B H 0.382195 0.301562 0.388077 0.047 Uiso 0.497(2) 1 calc R U P B 1
C13 C 0.8212(6) 0.3040(4) 0.1306(5) 0.0417(12) Uani 0.497(2) 1 d . . P B 1
H13A H 0.785627 0.265222 0.053881 0.050 Uiso 0.497(2) 1 calc R U P B 1
H13B H 0.916390 0.306024 0.158079 0.050 Uiso 0.497(2) 1 calc R U P B 1
C14 C 0.7826(4) 0.2428(4) 0.1942(4) 0.0373(10) Uani 0.497(2) 1 d . . P B 1
H14A H 0.859283 0.211230 0.244145 0.045 Uiso 0.497(2) 1 calc R U P B 1
H14B H 0.722527 0.180925 0.143965 0.045 Uiso 0.497(2) 1 calc R U P B 1
C4 C 0.5796(5) 0.2397(4) 0.3624(5) 0.0459(12) Uani 0.497(2) 1 d . . P B 1
H4A H 0.642084 0.271196 0.437644 0.055 Uiso 0.497(2) 1 calc R U P B 1
H4B H 0.523938 0.177052 0.374027 0.055 Uiso 0.497(2) 1 calc R U P B 1
C7 C 0.3540(6) 0.6129(5) 0.2297(6) 0.0485(13) Uani 0.497(2) 1 d . . P B 1
H7A H 0.310037 0.645194 0.275468 0.058 Uiso 0.497(2) 1 calc R U P B 1
H7B H 0.286918 0.578982 0.157464 0.058 Uiso 0.497(2) 1 calc R U P B 1
C2 C 0.7689(3) 0.5699(2) 0.4586(2) 0.0440(8) Uani 0.822(6) 1 d . . P A 1
H2A H 0.679744 0.562804 0.457524 0.053 Uiso 0.822(6) 1 calc R U P A 1
H2B H 0.818515 0.635746 0.508953 0.053 Uiso 0.822(6) 1 calc R U P A 1
C12 C 0.8684(5) 0.4985(4) 0.0874(4) 0.0431(11) Uani 0.497(2) 1 d . . P B 1
H12A H 0.940021 0.532921 0.156664 0.052 Uiso 0.497(2) 1 calc R U P B 1
H12B H 0.906992 0.467912 0.036290 0.052 Uiso 0.497(2) 1 calc R U P B 1
C6 C 0.3474(5) 0.4395(4) 0.3020(4) 0.0445(11) Uani 0.497(2) 1 d . . P B 1
H6A H 0.290709 0.403281 0.226739 0.053 Uiso 0.497(2) 1 calc R U P B 1
H6B H 0.292238 0.463058 0.341482 0.053 Uiso 0.497(2) 1 calc R U P B 1
C2A C 0.8650(14) 0.5355(12) 0.4066(14) 0.054(4) Uani 0.178(6) 1 d . . P A 2
H2AA H 0.942270 0.590020 0.445272 0.065 Uiso 0.178(6) 1 calc R U P A 2
H2AB H 0.887200 0.480067 0.361018 0.065 Uiso 0.178(6) 1 calc R U P A 2
C8 C 0.4413(5) 0.7003(4) 0.2063(4) 0.0447(12) Uani 0.497(2) 1 d . . P B 1
H8A H 0.391317 0.759063 0.168512 0.054 Uiso 0.497(2) 1 calc R U P B 1
H8B H 0.509775 0.732990 0.278287 0.054 Uiso 0.497(2) 1 calc R U P B 1
C10 C 0.6146(5) 0.6790(4) 0.0163(5) 0.0429(11) Uani 0.497(2) 1 d . . P B 1
H10A H 0.544591 0.629309 -0.042396 0.051 Uiso 0.497(2) 1 calc R U P B 1
H10B H 0.650982 0.734055 -0.022134 0.051 Uiso 0.497(2) 1 calc R U P B 1
O5A O 0.7752(3) 0.4808(3) 0.0790(3) 0.0365(7) Uani 0.503(2) 1 d . . P B 2
O4A O 0.6445(3) 0.6601(3) 0.0905(3) 0.0382(7) Uani 0.503(2) 1 d . . P B 2
C10A C 0.6950(5) 0.6419(4) 0.0057(5) 0.0454(11) Uani 0.503(2) 1 d . . P B 2
H10C H 0.623778 0.606692 -0.063418 0.055 Uiso 0.503(2) 1 calc R U P B 2
H10D H 0.726908 0.713761 -0.013130 0.055 Uiso 0.503(2) 1 calc R U P B 2
C9A C 0.5270(7) 0.7086(5) 0.0486(6) 0.0425(15) Uani 0.503(2) 1 d . . P B 2
H9AA H 0.458744 0.657433 -0.009939 0.051 Uiso 0.503(2) 1 calc R U P B 2
H9AB H 0.540966 0.776809 0.013509 0.051 Uiso 0.503(2) 1 calc R U P B 2
C11 C 0.7934(4) 0.5781(2) 0.0342(3) 0.0737(10) Uani 1 1 d . . . . .
H11A H 0.852569 0.641223 0.028443 0.088 Uiso 0.497(2) 1 calc R U P B 1
H11B H 0.738956 0.547865 -0.044035 0.088 Uiso 0.497(2) 1 calc R U P B 1
H11C H 0.871919 0.622337 0.089551 0.088 Uiso 0.503(2) 1 calc R U P B 2
H11D H 0.811447 0.561337 -0.034576 0.088 Uiso 0.503(2) 1 calc R U P B 2
C8A C 0.4853(5) 0.7338(4) 0.1433(4) 0.0419(10) Uani 0.503(2) 1 d . . P B 2
H8AA H 0.554899 0.782884 0.203083 0.050 Uiso 0.503(2) 1 calc R U P B 2
H8AB H 0.407419 0.771987 0.115756 0.050 Uiso 0.503(2) 1 calc R U P B 2
O3A O 0.4570(3) 0.6346(2) 0.1888(3) 0.0363(7) Uani 0.503(2) 1 d . . P B 2
C12A C 0.8776(5) 0.4177(4) 0.1216(4) 0.0433(11) Uani 0.503(2) 1 d . . P B 2
H12C H 0.894343 0.388505 0.055716 0.052 Uiso 0.503(2) 1 calc R U P B 2
H12D H 0.955223 0.469187 0.167660 0.052 Uiso 0.503(2) 1 calc R U P B 2
C13A C 0.8724(5) 0.3361(5) 0.1819(5) 0.0407(11) Uani 0.503(2) 1 d . . P B 2
H13C H 0.950839 0.349199 0.252283 0.049 Uiso 0.503(2) 1 calc R U P B 2
H13D H 0.881011 0.270044 0.139924 0.049 Uiso 0.503(2) 1 calc R U P B 2
C6A C 0.3602(5) 0.5453(4) 0.3040(4) 0.0440(11) Uani 0.503(2) 1 d . . P B 2
H6AA H 0.328171 0.556504 0.365721 0.053 Uiso 0.503(2) 1 calc R U P B 2
H6AB H 0.286168 0.512564 0.235519 0.053 Uiso 0.503(2) 1 calc R U P B 2
O6A O 0.7680(3) 0.3083(2) 0.2145(3) 0.0367(7) Uani 0.503(2) 1 d . . P B 2
O2A O 0.4564(3) 0.4733(3) 0.3360(3) 0.0388(7) Uani 0.503(2) 1 d . . P B 2
C14A C 0.7016(4) 0.2041(3) 0.2203(4) 0.0380(10) Uani 0.503(2) 1 d . . P B 2
H14C H 0.633367 0.180619 0.144980 0.046 Uiso 0.503(2) 1 calc R U P B 2
H14D H 0.763712 0.149620 0.237653 0.046 Uiso 0.503(2) 1 calc R U P B 2
C4A C 0.5092(5) 0.2931(4) 0.3751(5) 0.0438(11) Uani 0.503(2) 1 d . . P B 2
H4AA H 0.578346 0.325897 0.446706 0.053 Uiso 0.503(2) 1 calc R U P B 2
H4AB H 0.476734 0.218843 0.388239 0.053 Uiso 0.503(2) 1 calc R U P B 2
C5A C 0.3993(12) 0.3635(12) 0.3407(12) 0.046(3) Uani 0.503(2) 1 d . . P B 2
H5AA H 0.333096 0.335337 0.265726 0.055 Uiso 0.503(2) 1 calc R U P B 2
H5AB H 0.357605 0.362910 0.396865 0.055 Uiso 0.503(2) 1 calc R U P B 2
O1A O 0.5600(3) 0.2853(3) 0.2898(3) 0.0375(7) Uani 0.503(2) 1 d . . P B 2
C7A C 0.4165(6) 0.6534(4) 0.2802(5) 0.0452(12) Uani 0.503(2) 1 d . . P B 2
H7AA H 0.350742 0.704731 0.260040 0.054 Uiso 0.503(2) 1 calc R U P B 2
H7AB H 0.491129 0.686223 0.348146 0.054 Uiso 0.503(2) 1 calc R U P B 2
Cl1 Cl 0.8420(2) 0.45152(15) 0.51415(16) 0.0622(5) Uani 0.822(6) 1 d . . P A 1
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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'
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
S2 Ni1 S6 176.87(2) . . ?
S1 Ni1 S6 87.815(19) . . ?
S1 Ni1 S2 93.02(2) . . ?
S7 Ni1 S6 93.201(19) . . ?
S7 Ni1 S2 86.008(19) . . ?
S7 Ni1 S1 178.743(19) . . ?
C18 S6 Ni1 101.90(7) . . ?
C16 S2 Ni1 102.33(7) . . ?
C15 S1 Ni1 102.35(7) . . ?
C19 S7 Ni1 102.20(7) . . ?
C20 S8 C18 97.53(9) . . ?
C20 S9 C19 97.28(9) . . ?
C17 S4 C16 97.60(10) . . ?
C17 S3 C15 97.37(10) . . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C1 N1 H1A 109.5 . . ?
C1 N1 H1B 109.5 . . ?
C1 N1 H1C 109.5 . . ?
S6 C18 S8 123.10(12) . . ?
C19 C18 S6 121.46(14) . . ?
C19 C18 S8 115.43(15) . . ?
S7 C19 S9 122.41(11) . . ?
C18 C19 S7 121.01(15) . . ?
C18 C19 S9 116.58(14) . . ?
S1 C15 S3 123.06(12) . . ?
C16 C15 S1 121.07(15) . . ?
C16 C15 S3 115.86(14) . . ?
S4 C17 S3 113.21(11) . . ?
S5 C17 S4 123.23(13) . . ?
S5 C17 S3 123.56(13) . . ?
S8 C20 S9 113.14(11) . . ?
S10 C20 S8 123.50(12) . . ?
S10 C20 S9 123.35(13) . . ?
S2 C16 S4 122.91(12) . . ?
C15 C16 S2 121.18(14) . . ?
C15 C16 S4 115.91(15) . . ?
C11 O4 C10 118.9(4) . . ?
C5 O1 C4 113.6(7) . . ?
C8 O3 C9 112.9(4) . . ?
C3 O6 C14 117.1(3) . . ?
N1 C1 H1BC 109.8 . . ?
N1 C1 H1BD 109.8 . . ?
N1 C1 H1AA 109.1 . . ?
N1 C1 H1AB 109.1 . . ?
N1 C1 C2 112.31(18) . . ?
H1BC C1 H1BD 108.2 . . ?
H1AA C1 H1AB 107.9 . . ?
C2 C1 H1AA 109.1 . . ?
C2 C1 H1AB 109.1 . . ?
C2A C1 N1 109.6(7) . . ?
C2A C1 H1BC 109.8 . . ?
C2A C1 H1BD 109.8 . . ?
O6 C3 H3AA 107.9 . . ?
O6 C3 H3AB 107.9 . . ?
H3AA C3 H3AB 107.2 . . ?
H3BC C3 H3BD 107.6 . . ?
C4 C3 O6 117.7(3) . . ?
C4 C3 H3AA 107.9 . . ?
C4 C3 H3AB 107.9 . . ?
C14A C3 H3BC 108.7 . . ?
C14A C3 H3BD 108.7 . . ?
C14A C3 O1A 114.4(3) . . ?
O1A C3 H3BC 108.7 . . ?
O1A C3 H3BD 108.7 . . ?
C13 O5 C12 127.4(4) . . ?
C6 O2 C7 111.8(4) . . ?
O3 C9 H9A 109.9 . . ?
O3 C9 H9B 109.9 . . ?
O3 C9 C10 109.0(5) . . ?
H9A C9 H9B 108.3 . . ?
C10 C9 H9A 109.9 . . ?
C10 C9 H9B 109.9 . . ?
O1 C5 H5A 109.7 . . ?
O1 C5 H5B 109.7 . . ?
O1 C5 C6 109.7(9) . . ?
H5A C5 H5B 108.2 . . ?
C6 C5 H5A 109.7 . . ?
C6 C5 H5B 109.7 . . ?
O5 C13 H13A 106.7 . . ?
O5 C13 H13B 106.7 . . ?
H13A C13 H13B 106.6 . . ?
C14 C13 O5 122.4(4) . . ?
C14 C13 H13A 106.7 . . ?
C14 C13 H13B 106.7 . . ?
O6 C14 H14A 106.5 . . ?
O6 C14 H14B 106.5 . . ?
C13 C14 O6 123.4(4) . . ?
C13 C14 H14A 106.5 . . ?
C13 C14 H14B 106.5 . . ?
H14A C14 H14B 106.5 . . ?
O1 C4 H4A 109.3 . . ?
O1 C4 H4B 109.3 . . ?
C3 C4 O1 111.5(4) . . ?
C3 C4 H4A 109.3 . . ?
C3 C4 H4B 109.3 . . ?
H4A C4 H4B 108.0 . . ?
O2 C7 H7A 109.8 . . ?
O2 C7 H7B 109.8 . . ?
O2 C7 C8 109.6(4) . . ?
H7A C7 H7B 108.2 . . ?
C8 C7 H7A 109.8 . . ?
C8 C7 H7B 109.8 . . ?
C1 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
C1 C2 Cl1 112.1(2) . . ?
H2A C2 H2B 107.9 . . ?
Cl1 C2 H2A 109.2 . . ?
Cl1 C2 H2B 109.2 . . ?
O5 C12 H12A 109.1 . . ?
O5 C12 H12B 109.1 . . ?
H12A C12 H12B 107.8 . . ?
C11 C12 O5 112.6(4) . . ?
C11 C12 H12A 109.1 . . ?
C11 C12 H12B 109.1 . . ?
O2 C6 C5 107.1(6) . . ?
O2 C6 H6A 110.3 . . ?
O2 C6 H6B 110.3 . . ?
C5 C6 H6A 110.3 . . ?
C5 C6 H6B 110.3 . . ?
H6A C6 H6B 108.5 . . ?
Cl1A C2A H2AA 110.7 . . ?
Cl1A C2A H2AB 110.7 . . ?
C1 C2A Cl1A 105.2(9) . . ?
C1 C2A H2AA 110.7 . . ?
C1 C2A H2AB 110.7 . . ?
H2AA C2A H2AB 108.8 . . ?
O3 C8 C7 109.1(4) . . ?
O3 C8 H8A 109.9 . . ?
O3 C8 H8B 109.9 . . ?
C7 C8 H8A 109.9 . . ?
C7 C8 H8B 109.9 . . ?
H8A C8 H8B 108.3 . . ?
O4 C10 C9 109.8(5) . . ?
O4 C10 H10A 109.7 . . ?
O4 C10 H10B 109.7 . . ?
C9 C10 H10A 109.7 . . ?
C9 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
C11 O5A C12A 120.3(3) . . ?
C10A O4A C9A 112.3(5) . . ?
O4A C10A H10C 108.5 . . ?
O4A C10A H10D 108.5 . . ?
H10C C10A H10D 107.5 . . ?
C11 C10A O4A 115.0(4) . . ?
C11 C10A H10C 108.5 . . ?
C11 C10A H10D 108.5 . . ?
O4A C9A H9AA 109.8 . . ?
O4A C9A H9AB 109.8 . . ?
O4A C9A C8A 109.5(5) . . ?
H9AA C9A H9AB 108.2 . . ?
C8A C9A H9AA 109.8 . . ?
C8A C9A H9AB 109.8 . . ?
O4 C11 C12 118.3(3) . . ?
O4 C11 H11A 107.7 . . ?
O4 C11 H11B 107.7 . . ?
C12 C11 H11A 107.7 . . ?
C12 C11 H11B 107.7 . . ?
O5A C11 H11C 107.9 . . ?
O5A C11 H11D 107.9 . . ?
C10A C11 O5A 117.6(3) . . ?
C10A C11 H11C 107.9 . . ?
C10A C11 H11D 107.9 . . ?
H11A C11 H11B 107.1 . . ?
H11C C11 H11D 107.2 . . ?
C9A C8A H8AA 109.7 . . ?
C9A C8A H8AB 109.7 . . ?
H8AA C8A H8AB 108.2 . . ?
O3A C8A C9A 109.6(4) . . ?
O3A C8A H8AA 109.7 . . ?
O3A C8A H8AB 109.7 . . ?
C7A O3A C8A 112.3(4) . . ?
O5A C12A H12C 106.7 . . ?
O5A C12A H12D 106.7 . . ?
H12C C12A H12D 106.6 . . ?
C13A C12A O5A 122.3(5) . . ?
C13A C12A H12C 106.7 . . ?
C13A C12A H12D 106.7 . . ?
C12A C13A H13C 106.7 . . ?
C12A C13A H13D 106.7 . . ?
C12A C13A O6A 122.4(4) . . ?
H13C C13A H13D 106.6 . . ?
O6A C13A H13C 106.7 . . ?
O6A C13A H13D 106.7 . . ?
H6AA C6A H6AB 108.2 . . ?
O2A C6A H6AA 109.7 . . ?
O2A C6A H6AB 109.7 . . ?
O2A C6A C7A 109.7(4) . . ?
C7A C6A H6AA 109.7 . . ?
C7A C6A H6AB 109.7 . . ?
C13A O6A C14A 131.4(4) . . ?
C6A O2A C5A 110.5(6) . . ?
C3 C14A O6A 114.4(3) . . ?
C3 C14A H14C 108.7 . . ?
C3 C14A H14D 108.7 . . ?
O6A C14A H14C 108.7 . . ?
O6A C14A H14D 108.7 . . ?
H14C C14A H14D 107.6 . . ?
H4AA C4A H4AB 108.1 . . ?
C5A C4A H4AA 109.6 . . ?
C5A C4A H4AB 109.6 . . ?
O1A C4A H4AA 109.6 . . ?
O1A C4A H4AB 109.6 . . ?
O1A C4A C5A 110.3(7) . . ?
O2A C5A C4A 106.5(8) . . ?
O2A C5A H5AA 110.4 . . ?
O2A C5A H5AB 110.4 . . ?
C4A C5A H5AA 110.4 . . ?
C4A C5A H5AB 110.4 . . ?
H5AA C5A H5AB 108.6 . . ?
C4A O1A C3 116.1(3) . . ?
O3A C7A C6A 108.1(4) . . ?
O3A C7A H7AA 110.1 . . ?
O3A C7A H7AB 110.1 . . ?
C6A C7A H7AA 110.1 . . ?
C6A C7A H7AB 110.1 . . ?
H7AA C7A H7AB 108.4 . . ?
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
Ni1 S6 2.1658(5) . ?
Ni1 S2 2.1573(5) . ?
Ni1 S1 2.1557(5) . ?
Ni1 S7 2.1553(5) . ?
S6 C18 1.713(2) . ?
S2 C16 1.706(2) . ?
S1 C15 1.7084(19) . ?
S7 C19 1.7183(18) . ?
S8 C18 1.7446(19) . ?
S8 C20 1.727(2) . ?
S9 C19 1.7340(19) . ?
S9 C20 1.7307(19) . ?
S4 C17 1.723(2) . ?
S4 C16 1.7397(19) . ?
S3 C15 1.7418(19) . ?
S3 C17 1.731(2) . ?
S10 C20 1.6467(19) . ?
S5 C17 1.646(2) . ?
Cl1A C2A 1.869(16) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 H1C 0.9100 . ?
N1 C1 1.487(3) . ?
C18 C19 1.361(3) . ?
C15 C16 1.364(3) . ?
O4 C10 1.433(6) . ?
O4 C11 1.370(4) . ?
O1 C5 1.395(17) . ?
O1 C4 1.429(6) . ?
O3 C9 1.419(8) . ?
O3 C8 1.412(6) . ?
O6 C3 1.402(3) . ?
O6 C14 1.431(5) . ?
C1 H1BC 0.9900 . ?
C1 H1BD 0.9900 . ?
C1 H1AA 0.9900 . ?
C1 H1AB 0.9900 . ?
C1 C2 1.510(3) . ?
C1 C2A 1.354(15) . ?
C3 H3AA 0.9900 . ?
C3 H3AB 0.9900 . ?
C3 H3BC 0.9900 . ?
C3 H3BD 0.9900 . ?
C3 C4 1.365(6) . ?
C3 C14A 1.378(5) . ?
C3 O1A 1.444(4) . ?
O5 C13 1.386(6) . ?
O5 C12 1.427(5) . ?
O2 C7 1.432(6) . ?
O2 C6 1.419(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.477(9) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.491(14) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.284(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.491(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 Cl1 1.788(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C11 1.389(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
O5A C11 1.373(4) . ?
O5A C12A 1.406(6) . ?
O4A C10A 1.416(6) . ?
O4A C9A 1.432(8) . ?
C10A H10C 0.9900 . ?
C10A H10D 0.9900 . ?
C10A C11 1.369(6) . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C9A C8A 1.482(9) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 H11C 0.9900 . ?
C11 H11D 0.9900 . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C8A O3A 1.427(5) . ?
O3A C7A 1.418(6) . ?
C12A H12C 0.9900 . ?
C12A H12D 0.9900 . ?
C12A C13A 1.297(7) . ?
C13A H13C 0.9900 . ?
C13A H13D 0.9900 . ?
C13A O6A 1.396(6) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C6A O2A 1.422(6) . ?
C6A C7A 1.502(7) . ?
O6A C14A 1.432(5) . ?
O2A C5A 1.446(15) . ?
C14A H14C 0.9900 . ?
C14A H14D 0.9900 . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C4A C5A 1.523(14) . ?
C4A O1A 1.407(6) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C7A H7AA 0.9900 . ?
C7A H7AB 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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 S6 C18 S8 177.03(10) . . . . ?
Ni1 S6 C18 C19 -4.06(18) . . . . ?
Ni1 S2 C16 S4 -177.04(10) . . . . ?
Ni1 S2 C16 C15 2.62(18) . . . . ?
Ni1 S1 C15 S3 179.69(10) . . . . ?
Ni1 S1 C15 C16 0.35(18) . . . . ?
Ni1 S7 C19 S9 -177.38(10) . . . . ?
Ni1 S7 C19 C18 2.49(18) . . . . ?
S6 C18 C19 S7 1.1(2) . . . . ?
S6 C18 C19 S9 -178.98(10) . . . . ?
S1 C15 C16 S2 -2.1(2) . . . . ?
S1 C15 C16 S4 177.56(10) . . . . ?
S8 C18 C19 S7 -179.87(10) . . . . ?
S8 C18 C19 S9 0.0(2) . . . . ?
S3 C15 C16 S2 178.49(10) . . . . ?
S3 C15 C16 S4 -1.8(2) . . . . ?
N1 C1 C2 Cl1 72.0(3) . . . . ?
N1 C1 C2A Cl1A -79.9(9) . . . . ?
C18 S8 C20 S9 1.81(13) . . . . ?
C18 S8 C20 S10 -177.60(14) . . . . ?
C19 S9 C20 S8 -1.80(13) . . . . ?
C19 S9 C20 S10 177.61(14) . . . . ?
C15 S3 C17 S4 -1.89(13) . . . . ?
C15 S3 C17 S5 177.74(14) . . . . ?
C17 S4 C16 S2 -179.90(13) . . . . ?
C17 S4 C16 C15 0.42(17) . . . . ?
C17 S3 C15 S1 -177.12(13) . . . . ?
C17 S3 C15 C16 2.26(17) . . . . ?
C20 S8 C18 S6 177.86(13) . . . . ?
C20 S8 C18 C19 -1.12(17) . . . . ?
C20 S9 C19 S7 -179.02(13) . . . . ?
C20 S9 C19 C18 1.10(18) . . . . ?
C16 S4 C17 S3 1.11(13) . . . . ?
C16 S4 C17 S5 -178.52(14) . . . . ?
O1 C5 C6 O2 -66.3(9) . . . . ?
O3 C9 C10 O4 -65.6(6) . . . . ?
O6 C3 C4 O1 53.2(5) . . . . ?
C3 O6 C14 C13 158.9(5) . . . . ?
O5 C13 C14 O6 -6.0(9) . . . . ?
O5 C12 C11 O4 47.7(5) . . . . ?
O2 C7 C8 O3 62.6(6) . . . . ?
C9 O3 C8 C7 168.2(5) . . . . ?
C5 O1 C4 C3 -178.6(6) . . . . ?
C13 O5 C12 C11 153.6(5) . . . . ?
C14 O6 C3 C4 -176.2(4) . . . . ?
C4 O1 C5 C6 -175.5(6) . . . . ?
C7 O2 C6 C5 -177.6(7) . . . . ?
C12 O5 C13 C14 154.4(5) . . . . ?
C6 O2 C7 C8 -172.8(4) . . . . ?
C8 O3 C9 C10 -178.6(4) . . . . ?
C10 O4 C11 C12 -165.5(4) . . . . ?
O5A C12A C13A O6A -3.7(9) . . . . ?
O4A C10A C11 O5A 49.0(6) . . . . ?
O4A C9A C8A O3A -63.2(6) . . . . ?
C10A O4A C9A C8A -175.4(4) . . . . ?
C9A O4A C10A C11 -168.7(4) . . . . ?
C9A C8A O3A C7A 180.0(5) . . . . ?
C11 O4 C10 C9 -166.7(4) . . . . ?
C11 O5A C12A C13A 167.8(5) . . . . ?
C8A O3A C7A C6A 167.0(4) . . . . ?
C12A O5A C11 C10A -172.9(4) . . . . ?
C12A C13A O6A C14A 139.6(5) . . . . ?
C13A O6A C14A C3 152.3(5) . . . . ?
C6A O2A C5A C4A 179.9(6) . . . . ?
O2A C6A C7A O3A 61.4(6) . . . . ?
C14A C3 O1A C4A -174.9(4) . . . . ?
C5A C4A O1A C3 -167.4(6) . . . . ?
O1A C3 C14A O6A 53.7(5) . . . . ?
O1A C4A C5A O2A -65.8(9) . . . . ?
C7A C6A O2A C5A -170.3(7) . . . . ?
