#------------------------------------------------------------------------------
#$Date: 2021-06-05 20:14:42 +0200 (Sat 05 de Jun de 2021) $
#$Revision: 265974 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/24/7242454.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_7242454
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     direct
_audit_creation_date             2020-11-24
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2019.10.09 svn.r3662 for Rigaku Oxford Diffraction, GUI svn.r5959)
;
_audit_update_record
;
2020-12-31 deposited with the CCDC.	2021-03-18 downloaded from the CCDC.
;
_cell_angle_alpha                90.9686(19)
_cell_angle_beta                 110.340(2)
_cell_angle_gamma                96.269(2)
_cell_formula_units_Z            2
_cell_length_a                   11.3149(3)
_cell_length_b                   12.3589(3)
_cell_length_c                   12.9090(3)
_cell_measurement_reflns_used    14036
_cell_measurement_temperature    313
_cell_measurement_theta_max      28.3050
_cell_measurement_theta_min      1.6660
_cell_volume                     1679.59(8)
_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-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS n/a (Sheldrick, 2008)'
_diffrn_ambient_temperature      313
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.893
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      7.00  96.00   0.50    0.15    --   21.85  35.00 -63.00  178
  2  ω     79.00 104.00   0.50    0.15    --   21.85  57.00  90.00   50
  3  ω    -21.00  60.00   0.50    0.15    --   21.85  57.00  90.00  162
  4  ω    -25.00  91.00   0.50    0.15    --   21.85  19.00  90.00  232
  5  ω    -22.00  56.00   0.50    0.15    --  -21.77  35.00 -63.00  156
  6  ω    -16.00  44.00   0.50    0.15    --   21.85 -37.00  60.00  120
  7  ω    -61.00  14.00   0.50    0.15    --   21.85 -35.00 138.00  150
  8  ω    -64.00 -39.00   0.50    0.15    --   21.85 -37.00  60.00   50
  9  ω    -74.00  26.00   0.50    0.15    --   21.85 -19.00  30.00  200
 10  ω     22.00  81.00   0.50    0.15    --   21.85 -99.00 -60.00  118
 11  ω     54.00 104.00   0.50    0.15    --   21.85-178.00 120.00  100
 12  ω    -98.00  -6.00   0.50    0.15    --  -21.77 -35.00 138.00  184
 13  ω    -98.00  20.00   0.50    0.15    --  -21.77 -57.00 120.00  236
 14  ω    -18.00  37.00   0.50    0.15    --  -21.77 -99.00 -60.00  110
 15  ω    -10.00  26.00   0.50    0.15    --  -21.77 -99.00-120.00   72
 16  ω   -125.00 -51.00   0.50    0.15    --  -21.77-178.00 120.00  148
;
_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      -0.0541026000
_diffrn_orient_matrix_UB_12      0.0204528000
_diffrn_orient_matrix_UB_13      0.0049411000
_diffrn_orient_matrix_UB_21      0.0347841000
_diffrn_orient_matrix_UB_22      0.0157651000
_diffrn_orient_matrix_UB_23      0.0564600000
_diffrn_orient_matrix_UB_31      0.0200264000
_diffrn_orient_matrix_UB_32      0.0517523000
_diffrn_orient_matrix_UB_33      -0.0152903000
_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  0.0545
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.893
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            32926
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.893
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.016
_diffrn_reflns_theta_min         1.934
_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    1.314
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56992
_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    1.574
_exptl_crystal_description       block
_exptl_crystal_F_000             822
_exptl_crystal_size_max          0.961
_exptl_crystal_size_mid          0.624
_exptl_crystal_size_min          0.371
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         7989
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0389
_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)+(0.0791P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1150
_refine_ls_wR_factor_ref         0.1287
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5758
_reflns_number_total             7989
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00253h3.cif
_cod_data_source_block           313k-f2
_cod_depositor_comments
'Adding full bibliography for 7242434--7242480.cif.'
_cod_database_code               7242454
_shelx_shelxl_version_number     2018/3
_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.
;
_reflns_odcompleteness_completeness 99.97
_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(H1AA,H1AB), C1(H1BC,H1BD), 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(H11C,H11D), C11(H11A,H11B), 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 2.805
_oxdiff_exptl_absorpt_empirical_full_min 0.506
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 0.84527(2) 0.88970(2) 0.51222(2) 0.05150(11) Uani 1 1 d . . . . .
S6 S 0.69208(6) 0.97509(5) 0.52331(5) 0.06270(16) Uani 1 1 d . . . . .
S2 S 1.00551(6) 0.81255(5) 0.50666(5) 0.06356(16) Uani 1 1 d . . . . .
S1 S 0.78956(6) 0.92782(5) 0.34022(5) 0.06369(17) Uani 1 1 d . . . . .
S7 S 0.89933(6) 0.84534(5) 0.68205(5) 0.06560(17) Uani 1 1 d . . . . .
S8 S 0.61370(6) 1.02494(5) 0.72022(5) 0.06294(16) Uani 1 1 d . . . . .
S9 S 0.80172(6) 0.90284(5) 0.86448(5) 0.06873(18) Uani 1 1 d . . . . .
S4 S 1.09921(6) 0.77187(6) 0.31782(6) 0.06936(18) Uani 1 1 d . . . . .
S3 S 0.90673(7) 0.88498(6) 0.16673(5) 0.06996(18) Uani 1 1 d . . . . .
S10 S 0.62593(8) 1.00273(6) 0.95277(6) 0.0797(2) Uani 1 1 d . . . . .
S5 S 1.08910(8) 0.78578(7) 0.08556(6) 0.0864(2) Uani 1 1 d . . . . .
Cl1A Cl 0.8241(8) 0.4504(5) 0.5234(6) 0.0863(12) Uani 0.339(7) 1 d . . P A 2
N1 N 0.66583(18) 0.50194(13) 0.25596(15) 0.0608(5) Uani 1 1 d . . . . .
H1A H 0.656996 0.519323 0.187265 0.073 Uiso 1 1 calc R U . . .
H1B H 0.592071 0.502830 0.266141 0.073 Uiso 1 1 calc R U . . .
H1C H 0.689856 0.435570 0.266540 0.073 Uiso 1 1 calc R U . . .
C18 C 0.7085(2) 0.96498(16) 0.66033(18) 0.0525(5) Uani 1 1 d . . . . .
C19 C 0.7979(2) 0.90786(17) 0.72847(18) 0.0547(5) Uani 1 1 d . . . . .
C15 C 0.9023(2) 0.87675(16) 0.30028(18) 0.0547(5) Uani 1 1 d . . . . .
C17 C 1.0339(2) 0.81274(19) 0.1851(2) 0.0632(6) Uani 1 1 d . . . . .
C20 C 0.6780(2) 0.97833(17) 0.8514(2) 0.0598(5) Uani 1 1 d . . . . .
C16 C 0.9948(2) 0.82438(17) 0.37163(19) 0.0559(5) Uani 1 1 d . . . . .
O4 O 0.7042(6) 0.6197(4) 0.0798(4) 0.0764(13) Uani 0.537(6) 1 d . . P B 1
O1 O 0.5092(5) 0.3199(4) 0.3174(5) 0.0827(14) Uani 0.537(6) 1 d . . P B 1
O3 O 0.4922(5) 0.6516(4) 0.1426(5) 0.0784(13) Uani 0.537(6) 1 d . . P B 1
O6 O 0.7216(4) 0.2816(3) 0.2645(4) 0.0687(12) Uani 0.537(6) 1 d . . P B 1
C1 C 0.7636(3) 0.5822(2) 0.3360(2) 0.0856(8) Uani 1 1 d . . . . .
H1AA H 0.746713 0.655240 0.313795 0.103 Uiso 0.661(7) 1 calc R U P A 1
H1AB H 0.846281 0.572018 0.333272 0.103 Uiso 0.661(7) 1 calc R U P A 1
H1BC H 0.800226 0.633300 0.295899 0.103 Uiso 0.339(7) 1 calc R U P A 2
H1BD H 0.723797 0.623135 0.376778 0.103 Uiso 0.339(7) 1 calc R U P A 2
C3 C 0.6465(3) 0.2033(2) 0.3032(4) 0.1071(12) Uani 1 1 d . . . . .
H3AA H 0.582373 0.163760 0.239089 0.128 Uiso 0.537(6) 1 calc R U P B 1
H3AB H 0.700934 0.151241 0.343656 0.128 Uiso 0.537(6) 1 calc R U P B 1
H3BC H 0.713599 0.213342 0.375164 0.128 Uiso 0.463(6) 1 calc R U P B 2
H3BD H 0.598890 0.132285 0.299646 0.128 Uiso 0.463(6) 1 calc R U P B 2
O5 O 0.7877(5) 0.4167(5) 0.1160(4) 0.0809(13) Uani 0.537(6) 1 d . . P B 1
O2 O 0.4315(6) 0.5260(5) 0.2990(5) 0.0925(16) Uani 0.537(6) 1 d . . P B 1
C9 C 0.5526(13) 0.7316(9) 0.0931(9) 0.084(3) Uani 0.537(6) 1 d . . P B 1
H9A H 0.621077 0.775793 0.150291 0.101 Uiso 0.537(6) 1 calc R U P B 1
H9B H 0.491815 0.779082 0.052416 0.101 Uiso 0.537(6) 1 calc R U P B 1
C5 C 0.4407(16) 0.3515(16) 0.3782(14) 0.090(4) Uani 0.537(6) 1 d . . P B 1
H5A H 0.497207 0.385831 0.448767 0.108 Uiso 0.537(6) 1 calc R U P B 1
H5B H 0.390280 0.288673 0.392265 0.108 Uiso 0.537(6) 1 calc R U P B 1
C13 C 0.8654(9) 0.3387(8) 0.1730(9) 0.083(2) Uani 0.537(6) 1 d . . P B 1
H13A H 0.926473 0.371304 0.242569 0.100 Uiso 0.537(6) 1 calc R U P B 1
H13B H 0.911540 0.312442 0.128825 0.100 Uiso 0.537(6) 1 calc R U P B 1
C14 C 0.7794(6) 0.2452(6) 0.1942(6) 0.0767(19) Uani 0.537(6) 1 d . . P B 1
H14A H 0.715144 0.216197 0.124648 0.092 Uiso 0.537(6) 1 calc R U P B 1
H14B H 0.828898 0.187211 0.227174 0.092 Uiso 0.537(6) 1 calc R U P B 1
C4 C 0.5890(7) 0.2399(5) 0.3665(7) 0.089(2) Uani 0.537(6) 1 d . . P B 1
H4A H 0.652515 0.271005 0.435528 0.107 Uiso 0.537(6) 1 calc R U P B 1
H4B H 0.538434 0.179185 0.383795 0.107 Uiso 0.537(6) 1 calc R U P B 1
C7 C 0.3555(10) 0.6071(11) 0.2425(10) 0.103(3) Uani 0.537(6) 1 d . . P B 1
H7A H 0.315203 0.637454 0.289654 0.124 Uiso 0.537(6) 1 calc R U P B 1
H7B H 0.289436 0.574280 0.175727 0.124 Uiso 0.537(6) 1 calc R U P B 1
C2 C 0.7674(5) 0.5729(3) 0.4517(4) 0.0924(18) Uani 0.661(7) 1 d . . P A 1
H2A H 0.681479 0.567813 0.452330 0.111 Uiso 0.661(7) 1 calc R U P A 1
H2B H 0.814826 0.638294 0.495579 0.111 Uiso 0.661(7) 1 calc R U P A 1
C12 C 0.8568(9) 0.5053(7) 0.0834(7) 0.104(3) Uani 0.537(6) 1 d . . P B 1
H12A H 0.921446 0.542169 0.148784 0.125 Uiso 0.537(6) 1 calc R U P B 1
H12B H 0.899269 0.476759 0.037130 0.125 Uiso 0.537(6) 1 calc R U P B 1
C6 C 0.3537(9) 0.4326(9) 0.3121(8) 0.102(3) Uani 0.537(6) 1 d . . P B 1
H6A H 0.299996 0.399206 0.240177 0.123 Uiso 0.537(6) 1 calc R U P B 1
H6B H 0.299633 0.453494 0.351179 0.123 Uiso 0.537(6) 1 calc R U P B 1
C2A C 0.8597(8) 0.5312(7) 0.4102(7) 0.083(3) Uani 0.339(7) 1 d . . P A 2
H2AA H 0.930473 0.586904 0.446336 0.099 Uiso 0.339(7) 1 calc R U P A 2
H2AB H 0.888540 0.481943 0.367318 0.099 Uiso 0.339(7) 1 calc R U P A 2
C8 C 0.4384(8) 0.6963(7) 0.2133(9) 0.102(3) Uani 0.537(6) 1 d . . P B 1
H8A H 0.388122 0.752718 0.177099 0.123 Uiso 0.537(6) 1 calc R U P B 1
H8B H 0.504903 0.728965 0.279945 0.123 Uiso 0.537(6) 1 calc R U P B 1
C10 C 0.6027(10) 0.6795(6) 0.0188(9) 0.095(2) Uani 0.537(6) 1 d . . P B 1
H10A H 0.535595 0.630305 -0.034503 0.114 Uiso 0.537(6) 1 calc R U P B 1
H10B H 0.633755 0.734367 -0.021527 0.114 Uiso 0.537(6) 1 calc R U P B 1
O5A O 0.7761(6) 0.4749(6) 0.0804(5) 0.0818(15) Uani 0.463(6) 1 d . . P B 2
O4A O 0.6460(8) 0.6532(6) 0.0884(5) 0.0824(16) Uani 0.463(6) 1 d . . P B 2
C10A C 0.6955(12) 0.6341(7) 0.0040(9) 0.110(4) Uani 0.463(6) 1 d . . P B 2
H10C H 0.626906 0.599918 -0.060467 0.132 Uiso 0.463(6) 1 calc R U P B 2
H10D H 0.725995 0.703879 -0.016674 0.132 Uiso 0.463(6) 1 calc R U P B 2
C9A C 0.5318(17) 0.7050(12) 0.0460(11) 0.095(4) Uani 0.463(6) 1 d . . P B 2
H9AA H 0.465805 0.656557 -0.009148 0.114 Uiso 0.463(6) 1 calc R U P B 2
H9AB H 0.548189 0.771237 0.011341 0.114 Uiso 0.463(6) 1 calc R U P B 2
C11 C 0.7830(6) 0.5761(4) 0.0288(5) 0.1379(19) Uani 1 1 d . . . . .
H11C H 0.858356 0.621203 0.077066 0.165 Uiso 0.463(6) 1 calc R U P B 2
H11D H 0.798429 0.559772 -0.038868 0.165 Uiso 0.463(6) 1 calc R U P B 2
H11A H 0.728814 0.541394 -0.042357 0.165 Uiso 0.537(6) 1 calc R U P B 1
H11B H 0.836514 0.636461 0.014388 0.165 Uiso 0.537(6) 1 calc R U P B 1
C8A C 0.4904(10) 0.7310(7) 0.1389(8) 0.095(3) Uani 0.463(6) 1 d . . P B 2
H8AA H 0.558345 0.776300 0.195617 0.114 Uiso 0.463(6) 1 calc R U P B 2
H8AB H 0.417629 0.771308 0.113208 0.114 Uiso 0.463(6) 1 calc R U P B 2
O3A O 0.4572(6) 0.6327(5) 0.1843(5) 0.0759(15) Uani 0.463(6) 1 d . . P B 2
C12A C 0.8727(10) 0.4088(9) 0.1220(8) 0.099(3) Uani 0.463(6) 1 d . . P B 2
H12C H 0.932079 0.440795 0.192557 0.119 Uiso 0.463(6) 1 calc R U P B 2
H12D H 0.918624 0.404806 0.071364 0.119 Uiso 0.463(6) 1 calc R U P B 2
C13A C 0.8198(10) 0.2972(10) 0.1370(10) 0.084(3) Uani 0.463(6) 1 d . . P B 2
H13C H 0.756946 0.265866 0.067752 0.101 Uiso 0.463(6) 1 calc R U P B 2
H13D H 0.886910 0.250601 0.160580 0.101 Uiso 0.463(6) 1 calc R U P B 2
C6A C 0.3586(12) 0.5428(11) 0.2988(9) 0.105(3) Uani 0.463(6) 1 d . . P B 2
H6AA H 0.323489 0.553369 0.356404 0.126 Uiso 0.463(6) 1 calc R U P B 2
H6AB H 0.290305 0.510699 0.233099 0.126 Uiso 0.463(6) 1 calc R U P B 2
O6A O 0.7642(6) 0.3050(4) 0.2169(4) 0.0761(15) Uani 0.463(6) 1 d . . P B 2
O2A O 0.4522(7) 0.4715(6) 0.3337(5) 0.0916(19) Uani 0.463(6) 1 d . . P B 2
C14A C 0.6988(8) 0.2021(6) 0.2282(7) 0.087(2) Uani 0.463(6) 1 d . . P B 2
H14C H 0.633469 0.178388 0.157416 0.104 Uiso 0.463(6) 1 calc R U P B 2
H14D H 0.758671 0.148702 0.245950 0.104 Uiso 0.463(6) 1 calc R U P B 2
C4A C 0.5065(10) 0.2947(8) 0.3779(10) 0.097(3) Uani 0.463(6) 1 d . . P B 2
H4AA H 0.571067 0.324380 0.446950 0.116 Uiso 0.463(6) 1 calc R U P B 2
H4AB H 0.471538 0.222761 0.389837 0.116 Uiso 0.463(6) 1 calc R U P B 2
C5A C 0.4015(19) 0.3686(18) 0.3413(16) 0.100(6) Uani 0.463(6) 1 d . . P B 2
H5AA H 0.339677 0.341298 0.269978 0.120 Uiso 0.463(6) 1 calc R U P B 2
H5AB H 0.358364 0.368863 0.394384 0.120 Uiso 0.463(6) 1 calc R U P B 2
O1A O 0.5604(7) 0.2872(5) 0.2959(5) 0.0795(16) Uani 0.463(6) 1 d . . P B 2
C7A C 0.4145(14) 0.6520(12) 0.2737(11) 0.101(4) Uani 0.463(6) 1 d . . P B 2
H7AA H 0.350673 0.701806 0.253378 0.122 Uiso 0.463(6) 1 calc R U P B 2
H7AB H 0.484868 0.683766 0.338173 0.122 Uiso 0.463(6) 1 calc R U P B 2
Cl1 Cl 0.8323(5) 0.4672(4) 0.5082(4) 0.1345(15) Uani 0.661(7) 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 176.67(3) . . ?
S2 Ni1 S1 92.98(2) . . ?
S1 Ni1 S6 87.97(2) . . ?
S7 Ni1 S6 93.02(2) . . ?
S7 Ni1 S2 86.13(2) . . ?
S7 Ni1 S1 177.89(2) . . ?
C18 S6 Ni1 102.05(8) . . ?
C16 S2 Ni1 102.36(8) . . ?
C15 S1 Ni1 102.30(8) . . ?
C19 S7 Ni1 102.38(8) . . ?
C20 S8 C18 97.60(11) . . ?
C20 S9 C19 97.64(11) . . ?
C17 S4 C16 97.37(11) . . ?
C17 S3 C15 97.51(12) . . ?
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 123.08(13) . . ?
C19 C18 S6 120.91(17) . . ?
C19 C18 S8 116.01(17) . . ?
S7 C19 S9 122.72(13) . . ?
C18 C19 S7 121.50(17) . . ?
C18 C19 S9 115.78(17) . . ?
S1 C15 S3 123.23(14) . . ?
C16 C15 S1 121.45(17) . . ?
C16 C15 S3 115.31(18) . . ?
S4 C17 S3 113.43(13) . . ?
S5 C17 S4 122.99(15) . . ?
S5 C17 S3 123.58(16) . . ?
S9 C20 S8 112.94(13) . . ?
S10 C20 S8 123.50(14) . . ?
S10 C20 S9 123.56(15) . . ?
S2 C16 S4 122.81(14) . . ?
C15 C16 S2 120.87(18) . . ?
C15 C16 S4 116.32(18) . . ?
C11 O4 C10 121.3(7) . . ?
C5 O1 C4 113.7(10) . . ?
C8 O3 C9 113.4(7) . . ?
C14 O6 C3 118.3(5) . . ?
N1 C1 H1AA 108.9 . . ?
N1 C1 H1AB 108.9 . . ?
N1 C1 H1BC 109.3 . . ?
N1 C1 H1BD 109.3 . . ?
N1 C1 C2 113.3(3) . . ?
H1AA C1 H1AB 107.7 . . ?
H1BC C1 H1BD 108.0 . . ?
C2 C1 H1AA 108.9 . . ?
C2 C1 H1AB 108.9 . . ?
C2A C1 N1 111.6(4) . . ?
C2A C1 H1BC 109.3 . . ?
C2A C1 H1BD 109.3 . . ?
O6 C3 H3AA 108.0 . . ?
O6 C3 H3AB 108.0 . . ?
H3AA C3 H3AB 107.2 . . ?
H3BC C3 H3BD 107.3 . . ?
C4 C3 O6 117.3(4) . . ?
C4 C3 H3AA 108.0 . . ?
C4 C3 H3AB 108.0 . . ?
C14A C3 H3BC 108.1 . . ?
C14A C3 H3BD 108.1 . . ?
C14A C3 O1A 116.6(5) . . ?
O1A C3 H3BC 108.1 . . ?
O1A C3 H3BD 108.1 . . ?
C13 O5 C12 113.0(8) . . ?
C6 O2 C7 110.8(9) . . ?
O3 C9 H9A 109.6 . . ?
O3 C9 H9B 109.6 . . ?
O3 C9 C10 110.3(8) . . ?
H9A C9 H9B 108.1 . . ?
C10 C9 H9A 109.6 . . ?
C10 C9 H9B 109.6 . . ?
O1 C5 H5A 110.1 . . ?
O1 C5 H5B 110.1 . . ?
O1 C5 C6 107.9(13) . . ?
H5A C5 H5B 108.4 . . ?
C6 C5 H5A 110.1 . . ?
C6 C5 H5B 110.1 . . ?
O5 C13 H13A 110.2 . . ?
O5 C13 H13B 110.2 . . ?
O5 C13 C14 107.6(7) . . ?
H13A C13 H13B 108.5 . . ?
C14 C13 H13A 110.2 . . ?
C14 C13 H13B 110.2 . . ?
O6 C14 C13 109.8(7) . . ?
O6 C14 H14A 109.7 . . ?
O6 C14 H14B 109.7 . . ?
C13 C14 H14A 109.7 . . ?
C13 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
O1 C4 H4A 108.9 . . ?
O1 C4 H4B 108.9 . . ?
C3 C4 O1 113.3(8) . . ?
C3 C4 H4A 108.9 . . ?
C3 C4 H4B 108.9 . . ?
H4A C4 H4B 107.7 . . ?
O2 C7 H7A 109.8 . . ?
O2 C7 H7B 109.8 . . ?
O2 C7 C8 109.4(8) . . ?
H7A C7 H7B 108.2 . . ?
C8 C7 H7A 109.8 . . ?
C8 C7 H7B 109.8 . . ?
C1 C2 H2A 109.1 . . ?
C1 C2 H2B 109.1 . . ?
C1 C2 Cl1 112.6(4) . . ?
H2A C2 H2B 107.8 . . ?
Cl1 C2 H2A 109.1 . . ?
Cl1 C2 H2B 109.1 . . ?
O5 C12 H12A 109.1 . . ?
O5 C12 H12B 109.1 . . ?
H12A C12 H12B 107.9 . . ?
C11 C12 O5 112.4(8) . . ?
C11 C12 H12A 109.1 . . ?
C11 C12 H12B 109.1 . . ?
O2 C6 C5 108.3(12) . . ?
O2 C6 H6A 110.0 . . ?
O2 C6 H6B 110.0 . . ?
C5 C6 H6A 110.0 . . ?
C5 C6 H6B 110.0 . . ?
H6A C6 H6B 108.4 . . ?
Cl1A C2A H2AA 107.6 . . ?
Cl1A C2A H2AB 107.6 . . ?
C1 C2A Cl1A 119.0(6) . . ?
C1 C2A H2AA 107.6 . . ?
C1 C2A H2AB 107.6 . . ?
H2AA C2A H2AB 107.0 . . ?
O3 C8 C7 108.9(7) . . ?
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 110.3(9) . . ?
O4 C10 H10A 109.6 . . ?
O4 C10 H10B 109.6 . . ?
C9 C10 H10A 109.6 . . ?
C9 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
C12A O5A C11 127.5(8) . . ?
C10A O4A C9A 110.8(11) . . ?
O4A C10A H10C 108.5 . . ?
O4A C10A H10D 108.5 . . ?
H10C C10A H10D 107.5 . . ?
C11 C10A O4A 115.2(11) . . ?
C11 C10A H10C 108.5 . . ?
C11 C10A H10D 108.5 . . ?
O4A C9A H9AA 110.0 . . ?
O4A C9A H9AB 110.0 . . ?
O4A C9A C8A 108.4(9) . . ?
H9AA C9A H9AB 108.4 . . ?
C8A C9A H9AA 110.0 . . ?
C8A C9A H9AB 110.0 . . ?
O4 C11 H11A 108.0 . . ?
O4 C11 H11B 108.0 . . ?
C12 C11 O4 117.2(5) . . ?
C12 C11 H11A 108.0 . . ?
C12 C11 H11B 108.0 . . ?
O5A C11 H11C 106.7 . . ?
O5A C11 H11D 106.7 . . ?
C10A C11 O5A 122.5(6) . . ?
C10A C11 H11C 106.7 . . ?
C10A C11 H11D 106.7 . . ?
H11C C11 H11D 106.6 . . ?
H11A C11 H11B 107.2 . . ?
C9A C8A H8AA 109.7 . . ?
C9A C8A H8AB 109.7 . . ?
H8AA C8A H8AB 108.2 . . ?
O3A C8A C9A 109.8(9) . . ?
O3A C8A H8AA 109.7 . . ?
O3A C8A H8AB 109.7 . . ?
C7A O3A C8A 112.7(10) . . ?
O5A C12A H12C 109.5 . . ?
O5A C12A H12D 109.5 . . ?
O5A C12A C13A 110.9(10) . . ?
H12C C12A H12D 108.0 . . ?
C13A C12A H12C 109.5 . . ?
C13A C12A H12D 109.5 . . ?
C12A C13A H13C 110.1 . . ?
C12A C13A H13D 110.1 . . ?
H13C C13A H13D 108.4 . . ?
O6A C13A C12A 107.9(8) . . ?
O6A C13A H13C 110.1 . . ?
O6A C13A H13D 110.1 . . ?
H6AA C6A H6AB 108.1 . . ?
O2A C6A H6AA 109.5 . . ?
O2A C6A H6AB 109.5 . . ?
O2A C6A C7A 110.7(10) . . ?
C7A C6A H6AA 109.5 . . ?
C7A C6A H6AB 109.5 . . ?
C13A O6A C14A 111.5(8) . . ?
C5A O2A C6A 111.9(11) . . ?
C3 C14A O6A 114.6(7) . . ?
C3 C14A H14C 108.6 . . ?
C3 C14A H14D 108.6 . . ?
O6A C14A H14C 108.6 . . ?
O6A C14A H14D 108.6 . . ?
H14C C14A H14D 107.6 . . ?
H4AA C4A H4AB 108.3 . . ?
C5A C4A H4AA 109.8 . . ?
C5A C4A H4AB 109.8 . . ?
O1A C4A H4AA 109.8 . . ?
O1A C4A H4AB 109.8 . . ?
O1A C4A C5A 109.2(12) . . ?
O2A C5A C4A 109.7(14) . . ?
O2A C5A H5AA 109.7 . . ?
O2A C5A H5AB 109.7 . . ?
C4A C5A H5AA 109.7 . . ?
C4A C5A H5AB 109.7 . . ?
H5AA C5A H5AB 108.2 . . ?
C4A O1A C3 118.6(7) . . ?
O3A C7A C6A 107.2(9) . . ?
O3A C7A H7AA 110.3 . . ?
O3A C7A H7AB 110.3 . . ?
C6A C7A H7AA 110.3 . . ?
C6A C7A H7AB 110.3 . . ?
H7AA C7A H7AB 108.5 . . ?
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
Ni1 S6 2.1692(6) . ?
Ni1 S2 2.1605(6) . ?
Ni1 S1 2.1626(6) . ?
Ni1 S7 2.1593(6) . ?
S6 C18 1.721(2) . ?
S2 C16 1.715(2) . ?
S1 C15 1.707(2) . ?
S7 C19 1.711(2) . ?
S8 C18 1.740(2) . ?
S8 C20 1.731(2) . ?
S9 C19 1.744(2) . ?
S9 C20 1.728(2) . ?
S4 C17 1.723(3) . ?
S4 C16 1.738(2) . ?
S3 C15 1.746(2) . ?
S3 C17 1.725(3) . ?
S10 C20 1.647(2) . ?
S5 C17 1.655(2) . ?
Cl1A C2A 1.916(11) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N1 C1 1.486(3) . ?
C18 C19 1.362(3) . ?
C15 C16 1.364(3) . ?
O4 C10 1.437(11) . ?
O4 C11 1.421(8) . ?
O1 C5 1.36(2) . ?
O1 C4 1.419(10) . ?
O3 C9 1.424(14) . ?
O3 C8 1.396(12) . ?
O6 C3 1.428(6) . ?
O6 C14 1.386(9) . ?
C1 H1AA 0.9700 . ?
C1 H1AB 0.9700 . ?
C1 H1BC 0.9700 . ?
C1 H1BD 0.9700 . ?
C1 C2 1.487(5) . ?
C1 C2A 1.394(8) . ?
C3 H3AA 0.9700 . ?
C3 H3AB 0.9700 . ?
C3 H3BC 0.9700 . ?
C3 H3BD 0.9700 . ?
C3 C4 1.311(9) . ?
C3 C14A 1.299(10) . ?
C3 O1A 1.481(8) . ?
O5 C13 1.415(12) . ?
O5 C12 1.430(10) . ?
O2 C7 1.433(13) . ?
O2 C6 1.423(12) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.446(18) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.538(16) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.519(12) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.508(15) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 Cl1 1.627(7) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C11 1.316(10) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C2A H2AA 0.9700 . ?
C2A H2AB 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
O5A C11 1.435(8) . ?
O5A C12A 1.397(13) . ?
O4A C10A 1.415(13) . ?
O4A C9A 1.442(19) . ?
C10A H10C 0.9700 . ?
C10A H10D 0.9700 . ?
C10A C11 1.241(13) . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
C9A C8A 1.474(19) . ?
C11 H11C 0.9700 . ?
C11 H11D 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C8A H8AA 0.9700 . ?
C8A H8AB 0.9700 . ?
C8A O3A 1.428(11) . ?
O3A C7A 1.424(13) . ?
C12A H12C 0.9700 . ?
C12A H12D 0.9700 . ?
C12A C13A 1.486(15) . ?
C13A H13C 0.9700 . ?
C13A H13D 0.9700 . ?
C13A O6A 1.390(13) . ?
C6A H6AA 0.9700 . ?
C6A H6AB 0.9700 . ?
C6A O2A 1.409(15) . ?
C6A C7A 1.515(18) . ?
O6A C14A 1.436(10) . ?
O2A C5A 1.36(2) . ?
C14A H14C 0.9700 . ?
C14A H14D 0.9700 . ?
C4A H4AA 0.9700 . ?
C4A H4AB 0.9700 . ?
C4A C5A 1.53(2) . ?
C4A O1A 1.399(13) . ?
C5A H5AA 0.9700 . ?
C5A H5AB 0.9700 . ?
C7A H7AA 0.9700 . ?
C7A H7AB 0.9700 . ?
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 177.14(11) . . . . ?
Ni1 S6 C18 C19 -3.2(2) . . . . ?
Ni1 S2 C16 S4 -178.13(11) . . . . ?
Ni1 S2 C16 C15 2.0(2) . . . . ?
Ni1 S1 C15 S3 -179.46(11) . . . . ?
Ni1 S1 C15 C16 1.7(2) . . . . ?
Ni1 S7 C19 S9 -178.16(12) . . . . ?
Ni1 S7 C19 C18 1.9(2) . . . . ?
S6 C18 C19 S7 0.9(3) . . . . ?
S6 C18 C19 S9 -178.98(11) . . . . ?
S1 C15 C16 S2 -2.7(3) . . . . ?
S1 C15 C16 S4 177.47(11) . . . . ?
S8 C18 C19 S7 -179.38(11) . . . . ?
S8 C18 C19 S9 0.7(2) . . . . ?
S3 C15 C16 S2 178.41(11) . . . . ?
S3 C15 C16 S4 -1.4(2) . . . . ?
N1 C1 C2 Cl1 74.4(5) . . . . ?
N1 C1 C2A Cl1A -72.5(7) . . . . ?
C18 S8 C20 S9 1.97(14) . . . . ?
C18 S8 C20 S10 -177.66(15) . . . . ?
C19 S9 C20 S8 -1.67(15) . . . . ?
C19 S9 C20 S10 177.95(15) . . . . ?
C15 S3 C17 S4 -2.13(15) . . . . ?
C15 S3 C17 S5 178.33(16) . . . . ?
C17 S4 C16 S2 -179.89(14) . . . . ?
C17 S4 C16 C15 0.0(2) . . . . ?
C17 S3 C15 S1 -176.73(14) . . . . ?
C17 S3 C15 C16 2.16(19) . . . . ?
C20 S8 C18 S6 178.04(14) . . . . ?
C20 S8 C18 C19 -1.62(19) . . . . ?
C20 S9 C19 S7 -179.31(14) . . . . ?
C20 S9 C19 C18 0.6(2) . . . . ?
C16 S4 C17 S3 1.51(15) . . . . ?
C16 S4 C17 S5 -178.95(16) . . . . ?
O1 C5 C6 O2 -63.1(14) . . . . ?
O3 C9 C10 O4 -66.5(9) . . . . ?
O6 C3 C4 O1 55.9(7) . . . . ?
C3 O6 C14 C13 -173.9(5) . . . . ?
O5 C13 C14 O6 -64.6(7) . . . . ?
O5 C12 C11 O4 53.5(8) . . . . ?
O2 C7 C8 O3 61.4(10) . . . . ?
C9 O3 C8 C7 168.7(7) . . . . ?
C5 O1 C4 C3 174.6(10) . . . . ?
C13 O5 C12 C11 178.9(6) . . . . ?
C14 O6 C3 C4 -177.7(5) . . . . ?
C4 O1 C5 C6 -176.8(9) . . . . ?
C7 O2 C6 C5 -177.1(10) . . . . ?
C12 O5 C13 C14 -175.4(6) . . . . ?
C6 O2 C7 C8 -170.7(8) . . . . ?
C8 O3 C9 C10 -178.3(7) . . . . ?
C10 O4 C11 C12 -167.1(7) . . . . ?
O5A C12A C13A O6A -64.1(9) . . . . ?
O4A C10A C11 O5A 47.7(11) . . . . ?
O4A C9A C8A O3A -64.0(11) . . . . ?
C10A O4A C9A C8A -175.4(8) . . . . ?
C9A O4A C10A C11 -170.2(9) . . . . ?
C9A C8A O3A C7A -179.2(10) . . . . ?
C11 O4 C10 C9 -169.6(7) . . . . ?
C11 O5A C12A C13A -162.6(7) . . . . ?
C8A O3A C7A C6A 169.1(9) . . . . ?
C12A O5A C11 C10A -172.9(8) . . . . ?
C12A C13A O6A C14A 173.9(8) . . . . ?
C13A O6A C14A C3 178.8(7) . . . . ?
C6A O2A C5A C4A 179.3(11) . . . . ?
O2A C6A C7A O3A 62.8(11) . . . . ?
C14A C3 O1A C4A -177.1(6) . . . . ?
C5A C4A O1A C3 -168.2(10) . . . . ?
O1A C3 C14A O6A 53.0(7) . . . . ?
O1A C4A C5A O2A -64.6(15) . . . . ?
C7A C6A O2A C5A -171.0(12) . . . . ?
