#------------------------------------------------------------------------------
#$Date: 2021-06-05 21:14:42 +0300 (Sat, 05 Jun 2021) $
#$Revision: 265974 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/24/7242462.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_7242462
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 H30 Cl N Ni O6 S10'
_chemical_formula_weight         795.21
_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             2020-11-24
_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                91.047(2)
_cell_angle_beta                 110.467(2)
_cell_angle_gamma                96.326(2)
_cell_formula_units_Z            2
_cell_length_a                   11.2892(3)
_cell_length_b                   12.3438(3)
_cell_length_c                   12.8805(3)
_cell_measurement_reflns_used    14311
_cell_measurement_temperature    293
_cell_measurement_theta_max      28.7160
_cell_measurement_theta_min      1.6880
_cell_volume                     1668.26(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    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293
_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 0.890
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      4.00  90.00   0.50    0.15    --   21.85  34.00 -63.00  172
  2  ω    -37.00  25.00   0.50    0.15    --   21.85 -19.00 -30.00  124
  3  ω    -68.00  44.00   0.50    0.15    --   21.85 -37.00  60.00  224
  4  ω    -69.00  39.00   0.50    0.15    --   21.85 -34.00 139.00  216
  5  ω    -25.00  99.00   0.50    0.15    --   21.85  19.00  90.00  248
  6  ω     32.00  80.00   0.50    0.15    --   21.85 -99.00 -60.00   96
  7  ω    -14.00  36.00   0.50    0.15    --  -21.77 -99.00-120.00  100
  8  ω    -12.00  13.00   0.50    0.15    --   21.85 -99.00 -60.00   50
  9  ω    -17.00  37.00   0.50    0.15    --  -21.77 -99.00 -60.00  108
 10  ω    -18.00  37.00   0.50    0.15    --  -21.77 -99.00   0.00  110
 11  ω     67.00 104.00   0.50    0.15    --   21.85-178.00 120.00   74
 12  ω    -93.00  20.00   0.50    0.15    --  -21.77 -57.00 120.00  226
 13  ω    -99.00 -10.00   0.50    0.15    --  -21.77 -34.00 139.00  178
 14  ω    -38.00  60.00   0.50    0.15    --  -21.77  34.00 -63.00  196
 15  ω   -123.00 -50.00   0.50    0.15    --  -21.77 178.00 120.00  146
;
_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      -0.0544227000
_diffrn_orient_matrix_UB_12      0.0203066000
_diffrn_orient_matrix_UB_13      0.0046622000
_diffrn_orient_matrix_UB_21      0.0346735000
_diffrn_orient_matrix_UB_22      0.0158448000
_diffrn_orient_matrix_UB_23      0.0567181000
_diffrn_orient_matrix_UB_31      0.0201038000
_diffrn_orient_matrix_UB_32      0.0518803000
_diffrn_orient_matrix_UB_33      -0.0151366000
_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  0.0574
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.890
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            32304
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.890
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.008
_diffrn_reflns_theta_min         1.941
_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    1.322
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65160
_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    1.583
_exptl_crystal_description       block
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.961
_exptl_crystal_size_mid          0.624
_exptl_crystal_size_min          0.371
_refine_diff_density_max         0.311
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         7906
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0366
_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)+(0.0671P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1064
_refine_ls_wR_factor_ref         0.1176
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5826
_reflns_number_total             7906
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00253h3.cif
_cod_data_source_block           293k-f2
_cod_depositor_comments
'Adding full bibliography for 7242434--7242480.cif.'
_cod_original_cell_volume        1668.26(7)
_cod_database_code               7242462
_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 100.00
_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 2.230
_oxdiff_exptl_absorpt_empirical_full_min 0.554
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 0.84531(2) 0.88971(2) 0.51234(2) 0.04738(10) Uani 1 1 d . . . . .
S6 S 0.69221(6) 0.97528(5) 0.52332(5) 0.05825(15) Uani 1 1 d . . . . .
S2 S 1.00548(5) 0.81224(5) 0.50685(5) 0.05875(15) Uani 1 1 d . . . . .
S1 S 0.79000(6) 0.92833(5) 0.34020(5) 0.05896(15) Uani 1 1 d . . . . .
S7 S 0.89915(6) 0.84503(5) 0.68224(5) 0.06050(16) Uani 1 1 d . . . . .
S8 S 0.61381(6) 1.02522(5) 0.72045(5) 0.05820(15) Uani 1 1 d . . . . .
S9 S 0.80184(6) 0.90271(5) 0.86494(5) 0.06316(17) Uani 1 1 d . . . . .
S4 S 1.09911(6) 0.77153(5) 0.31789(5) 0.06415(16) Uani 1 1 d . . . . .
S3 S 0.90711(6) 0.88540(5) 0.16649(5) 0.06458(16) Uani 1 1 d . . . . .
S10 S 0.62612(7) 1.00286(5) 0.95322(6) 0.07349(19) Uani 1 1 d . . . . .
S5 S 1.08920(7) 0.78573(6) 0.08553(6) 0.0799(2) Uani 1 1 d . . . . .
Cl1A Cl 0.8264(8) 0.4503(4) 0.5242(5) 0.0791(11) Uani 0.336(6) 1 d . . P A 2
N1 N 0.66566(17) 0.50211(12) 0.25596(15) 0.0558(4) Uani 1 1 d . . . . .
H1A H 0.654751 0.520928 0.187154 0.067 Uiso 1 1 calc R U . . .
H1B H 0.592294 0.500834 0.267543 0.067 Uiso 1 1 calc R U . . .
H1C H 0.691413 0.436191 0.264911 0.067 Uiso 1 1 calc R U . . .
C18 C 0.7086(2) 0.96494(15) 0.66035(17) 0.0480(4) Uani 1 1 d . . . . .
C19 C 0.7980(2) 0.90797(16) 0.72903(17) 0.0506(5) Uani 1 1 d . . . . .
C15 C 0.9025(2) 0.87631(15) 0.29995(17) 0.0492(5) Uani 1 1 d . . . . .
C17 C 1.0342(2) 0.81295(18) 0.18453(19) 0.0589(5) Uani 1 1 d . . . . .
C20 C 0.6781(2) 0.97829(16) 0.85177(19) 0.0547(5) Uani 1 1 d . . . . .
C16 C 0.9949(2) 0.82434(16) 0.37184(18) 0.0507(5) Uani 1 1 d . . . . .
O4 O 0.7050(5) 0.6190(4) 0.0795(4) 0.0733(13) Uani 0.540(5) 1 d . . P B 1
O1 O 0.5086(5) 0.3188(4) 0.3167(5) 0.0753(12) Uani 0.540(5) 1 d . . P B 1
O3 O 0.4919(4) 0.6522(4) 0.1418(5) 0.0742(12) Uani 0.540(5) 1 d . . P B 1
O6 O 0.7218(3) 0.2823(3) 0.2642(3) 0.0618(10) Uani 0.540(5) 1 d . . P B 1
C1 C 0.7631(3) 0.5827(2) 0.3364(2) 0.0795(8) Uani 1 1 d . . . . .
H1BC H 0.799292 0.634586 0.296545 0.095 Uiso 0.336(6) 1 calc R U P A 2
H1BD H 0.723377 0.622683 0.378050 0.095 Uiso 0.336(6) 1 calc R U P A 2
H1AA H 0.745383 0.655697 0.314524 0.095 Uiso 0.664(6) 1 calc R U P A 1
H1AB H 0.846100 0.573358 0.333405 0.095 Uiso 0.664(6) 1 calc R U P A 1
C3 C 0.6460(3) 0.2033(2) 0.3031(4) 0.0993(11) Uani 1 1 d . . . . .
H3AA H 0.581273 0.163985 0.238674 0.119 Uiso 0.540(5) 1 calc R U P B 1
H3AB H 0.700521 0.150950 0.343137 0.119 Uiso 0.540(5) 1 calc R U P B 1
H3BC H 0.713336 0.213329 0.375403 0.119 Uiso 0.460(5) 1 calc R U P B 2
H3BD H 0.598270 0.132044 0.299042 0.119 Uiso 0.460(5) 1 calc R U P B 2
O5 O 0.7884(5) 0.4162(4) 0.1167(4) 0.0754(12) Uani 0.540(5) 1 d . . P B 1
O2 O 0.4314(5) 0.5272(5) 0.2982(5) 0.0846(14) Uani 0.540(5) 1 d . . P B 1
C9 C 0.5497(13) 0.7320(8) 0.0924(8) 0.082(3) Uani 0.540(5) 1 d . . P B 1
H9A H 0.617220 0.777985 0.149427 0.098 Uiso 0.540(5) 1 calc R U P B 1
H9B H 0.487344 0.777676 0.050235 0.098 Uiso 0.540(5) 1 calc R U P B 1
C5 C 0.4390(16) 0.3543(16) 0.3766(14) 0.082(4) Uani 0.540(5) 1 d . . P B 1
H5A H 0.496128 0.390451 0.446468 0.099 Uiso 0.540(5) 1 calc R U P B 1
H5B H 0.388914 0.292349 0.392823 0.099 Uiso 0.540(5) 1 calc R U P B 1
C13 C 0.8675(8) 0.3386(8) 0.1740(8) 0.078(2) Uani 0.540(5) 1 d . . P B 1
H13A H 0.927827 0.370947 0.244440 0.093 Uiso 0.540(5) 1 calc R U P B 1
H13B H 0.914736 0.313193 0.130200 0.093 Uiso 0.540(5) 1 calc R U P B 1
C14 C 0.7812(6) 0.2452(6) 0.1926(5) 0.0742(18) Uani 0.540(5) 1 d . . P B 1
H14A H 0.717071 0.216963 0.122287 0.089 Uiso 0.540(5) 1 calc R U P B 1
H14B H 0.830246 0.186766 0.225397 0.089 Uiso 0.540(5) 1 calc R U P B 1
C4 C 0.5877(6) 0.2399(4) 0.3684(6) 0.0816(18) Uani 0.540(5) 1 d . . P B 1
H4A H 0.651122 0.271801 0.437616 0.098 Uiso 0.540(5) 1 calc R U P B 1
H4B H 0.536772 0.179203 0.385627 0.098 Uiso 0.540(5) 1 calc R U P B 1
C7 C 0.3566(10) 0.6072(10) 0.2427(11) 0.098(3) Uani 0.540(5) 1 d . . P B 1
H7A H 0.316900 0.637881 0.290309 0.118 Uiso 0.540(5) 1 calc R U P B 1
H7B H 0.289671 0.574214 0.175941 0.118 Uiso 0.540(5) 1 calc R U P B 1
C2 C 0.7676(5) 0.5725(3) 0.4527(3) 0.0856(17) Uani 0.664(6) 1 d . . P A 1
H2A H 0.681598 0.567851 0.453529 0.103 Uiso 0.664(6) 1 calc R U P A 1
H2B H 0.816014 0.637570 0.497213 0.103 Uiso 0.664(6) 1 calc R U P A 1
C12 C 0.8582(8) 0.5052(6) 0.0837(6) 0.093(2) Uani 0.540(5) 1 d . . P B 1
H12A H 0.923483 0.542211 0.149232 0.112 Uiso 0.540(5) 1 calc R U P B 1
H12B H 0.900164 0.476600 0.036966 0.112 Uiso 0.540(5) 1 calc R U P B 1
C6 C 0.3523(8) 0.4323(8) 0.3108(7) 0.094(2) Uani 0.540(5) 1 d . . P B 1
H6A H 0.299076 0.398351 0.238617 0.113 Uiso 0.540(5) 1 calc R U P B 1
H6B H 0.297481 0.452925 0.349479 0.113 Uiso 0.540(5) 1 calc R U P B 1
C2A C 0.8607(8) 0.5303(7) 0.4101(7) 0.081(3) Uani 0.336(6) 1 d . . P A 2
H2AA H 0.932729 0.585432 0.445737 0.098 Uiso 0.336(6) 1 calc R U P A 2
H2AB H 0.887587 0.480341 0.366164 0.098 Uiso 0.336(6) 1 calc R U P A 2
C8 C 0.4390(7) 0.6959(6) 0.2128(8) 0.093(2) Uani 0.540(5) 1 d . . P B 1
H8A H 0.388240 0.752349 0.176920 0.111 Uiso 0.540(5) 1 calc R U P B 1
H8B H 0.506096 0.728767 0.279500 0.111 Uiso 0.540(5) 1 calc R U P B 1
C10 C 0.6025(8) 0.6786(6) 0.0187(8) 0.0870(19) Uani 0.540(5) 1 d . . P B 1
H10A H 0.535604 0.628931 -0.034901 0.104 Uiso 0.540(5) 1 calc R U P B 1
H10B H 0.633501 0.733445 -0.021780 0.104 Uiso 0.540(5) 1 calc R U P B 1
O5A O 0.7760(5) 0.4747(5) 0.0800(5) 0.0757(14) Uani 0.460(5) 1 d . . P B 2
O4A O 0.6476(7) 0.6532(5) 0.0885(5) 0.0761(16) Uani 0.460(5) 1 d . . P B 2
C10A C 0.6946(11) 0.6351(7) 0.0018(7) 0.106(4) Uani 0.460(5) 1 d . . P B 2
H10C H 0.625468 0.600387 -0.062601 0.128 Uiso 0.460(5) 1 calc R U P B 2
H10D H 0.725257 0.704881 -0.019072 0.128 Uiso 0.460(5) 1 calc R U P B 2
C9A C 0.5364(16) 0.7052(10) 0.0467(9) 0.083(3) Uani 0.460(5) 1 d . . P B 2
H9AA H 0.470552 0.657533 -0.010035 0.099 Uiso 0.460(5) 1 calc R U P B 2
H9AB H 0.554605 0.771773 0.013309 0.099 Uiso 0.460(5) 1 calc R U P B 2
C11 C 0.7835(6) 0.5761(3) 0.0293(4) 0.1303(17) Uani 1 1 d . . . . .
H11A H 0.729228 0.541232 -0.042202 0.156 Uiso 0.540(5) 1 calc R U P B 1
H11B H 0.836975 0.636731 0.015043 0.156 Uiso 0.540(5) 1 calc R U P B 1
H11C H 0.858202 0.621352 0.079242 0.156 Uiso 0.460(5) 1 calc R U P B 2
H11D H 0.801497 0.560105 -0.037368 0.156 Uiso 0.460(5) 1 calc R U P B 2
C8A C 0.4900(9) 0.7319(7) 0.1402(8) 0.089(2) Uani 0.460(5) 1 d . . P B 2
H8AA H 0.556224 0.778282 0.197905 0.106 Uiso 0.460(5) 1 calc R U P B 2
H8AB H 0.415864 0.770590 0.112456 0.106 Uiso 0.460(5) 1 calc R U P B 2
O3A O 0.4579(6) 0.6323(4) 0.1841(5) 0.0701(13) Uani 0.460(5) 1 d . . P B 2
C12A C 0.8727(10) 0.4096(8) 0.1215(7) 0.094(3) Uani 0.460(5) 1 d . . P B 2
H12C H 0.932807 0.442213 0.191904 0.113 Uiso 0.460(5) 1 calc R U P B 2
H12D H 0.918095 0.405154 0.070280 0.113 Uiso 0.460(5) 1 calc R U P B 2
C13A C 0.8201(10) 0.2989(9) 0.1372(10) 0.079(3) Uani 0.460(5) 1 d . . P B 2
H13C H 0.756929 0.267373 0.067736 0.095 Uiso 0.460(5) 1 calc R U P B 2
H13D H 0.887626 0.252519 0.160384 0.095 Uiso 0.460(5) 1 calc R U P B 2
C6A C 0.3578(11) 0.5428(11) 0.2984(8) 0.101(3) Uani 0.460(5) 1 d . . P B 2
H6AA H 0.322814 0.554191 0.356066 0.121 Uiso 0.460(5) 1 calc R U P B 2
H6AB H 0.289063 0.509744 0.232789 0.121 Uiso 0.460(5) 1 calc R U P B 2
O6A O 0.7646(5) 0.3046(4) 0.2173(4) 0.0704(13) Uani 0.460(5) 1 d . . P B 2
O2A O 0.4522(6) 0.4721(5) 0.3342(5) 0.0823(16) Uani 0.460(5) 1 d . . P B 2
C14A C 0.6987(8) 0.2032(5) 0.2269(6) 0.080(2) Uani 0.460(5) 1 d . . P B 2
H14C H 0.632632 0.180755 0.155688 0.096 Uiso 0.460(5) 1 calc R U P B 2
H14D H 0.757808 0.149119 0.243481 0.096 Uiso 0.460(5) 1 calc R U P B 2
C4A C 0.5055(10) 0.2969(7) 0.3784(9) 0.089(3) Uani 0.460(5) 1 d . . P B 2
H4AA H 0.570451 0.329007 0.446671 0.106 Uiso 0.460(5) 1 calc R U P B 2
H4AB H 0.472526 0.225115 0.392922 0.106 Uiso 0.460(5) 1 calc R U P B 2
C5A C 0.400(2) 0.367(2) 0.3419(19) 0.105(8) Uani 0.460(5) 1 d . . P B 2
H5AA H 0.338704 0.338553 0.270414 0.126 Uiso 0.460(5) 1 calc R U P B 2
H5AB H 0.357234 0.366515 0.395190 0.126 Uiso 0.460(5) 1 calc R U P B 2
O1A O 0.5603(6) 0.2866(4) 0.2956(4) 0.0726(14) Uani 0.460(5) 1 d . . P B 2
C7A C 0.4143(13) 0.6533(11) 0.2714(11) 0.095(3) Uani 0.460(5) 1 d . . P B 2
H7AA H 0.349772 0.702587 0.249188 0.114 Uiso 0.460(5) 1 calc R U P B 2
H7AB H 0.484180 0.686490 0.336042 0.114 Uiso 0.460(5) 1 calc R U P B 2
Cl1 Cl 0.8312(5) 0.4666(3) 0.5078(3) 0.1271(14) Uani 0.664(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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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 176.72(2) . . ?
S2 Ni1 S1 92.96(2) . . ?
S1 Ni1 S6 87.98(2) . . ?
S7 Ni1 S6 93.04(2) . . ?
S7 Ni1 S2 86.12(2) . . ?
S7 Ni1 S1 177.94(2) . . ?
C18 S6 Ni1 101.99(7) . . ?
C16 S2 Ni1 102.32(8) . . ?
C15 S1 Ni1 102.34(7) . . ?
C19 S7 Ni1 102.45(7) . . ?
C20 S8 C18 97.53(10) . . ?
C20 S9 C19 97.56(10) . . ?
C17 S4 C16 97.55(11) . . ?
C17 S3 C15 97.49(11) . . ?
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 123.05(12) . . ?
C19 C18 S6 121.22(16) . . ?
C19 C18 S8 115.73(16) . . ?
S7 C19 S9 122.72(12) . . ?
C18 C19 S7 121.15(16) . . ?
C18 C19 S9 116.12(16) . . ?
S1 C15 S3 123.09(13) . . ?
C16 C15 S1 121.15(16) . . ?
C16 C15 S3 115.76(16) . . ?
S3 C17 S4 113.15(12) . . ?
S5 C17 S4 123.01(15) . . ?
S5 C17 S3 123.84(15) . . ?
S9 C20 S8 113.01(12) . . ?
S10 C20 S8 123.39(13) . . ?
S10 C20 S9 123.59(14) . . ?
S2 C16 S4 122.81(13) . . ?
C15 C16 S2 121.20(16) . . ?
C15 C16 S4 115.99(16) . . ?
C11 O4 C10 121.8(6) . . ?
C5 O1 C4 114.0(10) . . ?
C8 O3 C9 113.2(7) . . ?
C14 O6 C3 118.4(5) . . ?
N1 C1 H1BC 109.5 . . ?
N1 C1 H1BD 109.5 . . ?
N1 C1 H1AA 108.9 . . ?
N1 C1 H1AB 108.9 . . ?
N1 C1 C2 113.3(2) . . ?
H1BC C1 H1BD 108.1 . . ?
H1AA C1 H1AB 107.7 . . ?
C2 C1 H1AA 108.9 . . ?
C2 C1 H1AB 108.9 . . ?
C2A C1 N1 110.8(4) . . ?
C2A C1 H1BC 109.5 . . ?
C2A C1 H1BD 109.5 . . ?
O6 C3 H3AA 107.9 . . ?
O6 C3 H3AB 107.9 . . ?
H3AA C3 H3AB 107.2 . . ?
H3BC C3 H3BD 107.4 . . ?
C4 C3 O6 117.8(3) . . ?
C4 C3 H3AA 107.9 . . ?
C4 C3 H3AB 107.9 . . ?
C14A C3 H3BC 108.3 . . ?
C14A C3 H3BD 108.3 . . ?
C14A C3 O1A 115.9(4) . . ?
O1A C3 H3BC 108.3 . . ?
O1A C3 H3BD 108.3 . . ?
C13 O5 C12 112.5(7) . . ?
C7 O2 C6 110.8(8) . . ?
O3 C9 H9A 109.8 . . ?
O3 C9 H9B 109.8 . . ?
O3 C9 C10 109.5(8) . . ?
H9A C9 H9B 108.2 . . ?
C10 C9 H9A 109.8 . . ?
C10 C9 H9B 109.8 . . ?
O1 C5 H5A 109.8 . . ?
O1 C5 H5B 109.8 . . ?
O1 C5 C6 109.5(13) . . ?
H5A C5 H5B 108.2 . . ?
C6 C5 H5A 109.8 . . ?
C6 C5 H5B 109.8 . . ?
O5 C13 H13A 110.4 . . ?
O5 C13 H13B 110.4 . . ?
O5 C13 C14 106.8(6) . . ?
H13A C13 H13B 108.6 . . ?
C14 C13 H13A 110.4 . . ?
C14 C13 H13B 110.4 . . ?
O6 C14 C13 109.3(6) . . ?
O6 C14 H14A 109.8 . . ?
O6 C14 H14B 109.8 . . ?
C13 C14 H14A 109.8 . . ?
C13 C14 H14B 109.8 . . ?
H14A C14 H14B 108.3 . . ?
O1 C4 H4A 109.4 . . ?
O1 C4 H4B 109.4 . . ?
C3 C4 O1 111.2(6) . . ?
C3 C4 H4A 109.4 . . ?
C3 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
O2 C7 H7A 109.7 . . ?
O2 C7 H7B 109.7 . . ?
O2 C7 C8 109.6(8) . . ?
H7A C7 H7B 108.2 . . ?
C8 C7 H7A 109.7 . . ?
C8 C7 H7B 109.7 . . ?
C1 C2 H2A 109.0 . . ?
C1 C2 H2B 109.0 . . ?
C1 C2 Cl1 112.8(3) . . ?
H2A C2 H2B 107.8 . . ?
Cl1 C2 H2A 109.0 . . ?
Cl1 C2 H2B 109.0 . . ?
O5 C12 H12A 109.2 . . ?
O5 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C11 C12 O5 112.0(8) . . ?
C11 C12 H12A 109.2 . . ?
C11 C12 H12B 109.2 . . ?
O2 C6 C5 107.5(10) . . ?
O2 C6 H6A 110.2 . . ?
O2 C6 H6B 110.2 . . ?
C5 C6 H6A 110.2 . . ?
C5 C6 H6B 110.2 . . ?
H6A C6 H6B 108.5 . . ?
Cl1A C2A H2AA 107.6 . . ?
Cl1A C2A H2AB 107.6 . . ?
C1 C2A Cl1A 118.8(6) . . ?
C1 C2A H2AA 107.6 . . ?
C1 C2A H2AB 107.6 . . ?
H2AA C2A H2AB 107.0 . . ?
O3 C8 C7 109.4(7) . . ?
O3 C8 H8A 109.8 . . ?
O3 C8 H8B 109.8 . . ?
C7 C8 H8A 109.8 . . ?
C7 C8 H8B 109.8 . . ?
H8A C8 H8B 108.2 . . ?
O4 C10 C9 111.7(8) . . ?
O4 C10 H10A 109.3 . . ?
O4 C10 H10B 109.3 . . ?
C9 C10 H10A 109.3 . . ?
C9 C10 H10B 109.3 . . ?
H10A C10 H10B 107.9 . . ?
C12A O5A C11 127.0(8) . . ?
C9A O4A C10A 109.2(9) . . ?
O4A C10A H10C 109.1 . . ?
O4A C10A H10D 109.1 . . ?
H10C C10A H10D 107.9 . . ?
C11 C10A O4A 112.4(9) . . ?
C11 C10A H10C 109.1 . . ?
C11 C10A H10D 109.1 . . ?
O4A C9A H9AA 109.7 . . ?
O4A C9A H9AB 109.7 . . ?
O4A C9A C8A 109.8(8) . . ?
H9AA C9A H9AB 108.2 . . ?
C8A C9A H9AA 109.7 . . ?
C8A C9A H9AB 109.7 . . ?
O4 C11 H11A 107.9 . . ?
O4 C11 H11B 107.9 . . ?
C12 C11 O4 117.7(5) . . ?
C12 C11 H11A 107.9 . . ?
C12 C11 H11B 107.9 . . ?
O5A C11 H11C 106.5 . . ?
O5A C11 H11D 106.5 . . ?
C10A C11 O5A 123.2(5) . . ?
C10A C11 H11C 106.5 . . ?
C10A C11 H11D 106.5 . . ?
H11A C11 H11B 107.2 . . ?
H11C C11 H11D 106.5 . . ?
C9A C8A H8AA 110.0 . . ?
C9A C8A H8AB 110.0 . . ?
H8AA C8A H8AB 108.4 . . ?
O3A C8A C9A 108.5(8) . . ?
O3A C8A H8AA 110.0 . . ?
O3A C8A H8AB 110.0 . . ?
C7A O3A C8A 110.5(9) . . ?
O5A C12A H12C 109.5 . . ?
O5A C12A H12D 109.5 . . ?
O5A C12A C13A 110.6(9) . . ?
H12C C12A H12D 108.1 . . ?
C13A C12A H12C 109.5 . . ?
C13A C12A H12D 109.5 . . ?
C12A C13A H13C 109.8 . . ?
C12A C13A H13D 109.8 . . ?
H13C C13A H13D 108.2 . . ?
O6A C13A C12A 109.4(8) . . ?
O6A C13A H13C 109.8 . . ?
O6A C13A H13D 109.8 . . ?
H6AA C6A H6AB 108.1 . . ?
O2A C6A H6AA 109.6 . . ?
O2A C6A H6AB 109.6 . . ?
O2A C6A C7A 110.5(9) . . ?
C7A C6A H6AA 109.6 . . ?
C7A C6A H6AB 109.6 . . ?
C13A O6A C14A 112.3(8) . . ?
C5A O2A C6A 111.7(11) . . ?
C3 C14A O6A 115.0(7) . . ?
C3 C14A H14C 108.5 . . ?
C3 C14A H14D 108.5 . . ?
O6A C14A H14C 108.5 . . ?
O6A C14A H14D 108.5 . . ?
H14C C14A H14D 107.5 . . ?
H4AA C4A H4AB 108.1 . . ?
C5A C4A H4AA 109.5 . . ?
C5A C4A H4AB 109.5 . . ?
O1A C4A H4AA 109.5 . . ?
O1A C4A H4AB 109.5 . . ?
O1A C4A C5A 110.6(13) . . ?
O2A C5A C4A 108.5(16) . . ?
O2A C5A H5AA 110.0 . . ?
O2A C5A H5AB 110.0 . . ?
C4A C5A H5AA 110.0 . . ?
C4A C5A H5AB 110.0 . . ?
H5AA C5A H5AB 108.4 . . ?
C4A O1A C3 119.6(6) . . ?
O3A C7A C6A 107.0(8) . . ?
O3A C7A H7AA 110.3 . . ?
O3A C7A H7AB 110.3 . . ?
C6A C7A H7AA 110.3 . . ?
C6A C7A H7AB 110.3 . . ?
H7AA C7A H7AB 108.6 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 S6 2.1658(6) . ?
Ni1 S2 2.1580(6) . ?
Ni1 S1 2.1608(6) . ?
Ni1 S7 2.1565(6) . ?
S6 C18 1.718(2) . ?
S2 C16 1.711(2) . ?
S1 C15 1.709(2) . ?
S7 C19 1.712(2) . ?
S8 C18 1.741(2) . ?
S8 C20 1.730(2) . ?
S9 C19 1.739(2) . ?
S9 C20 1.725(2) . ?
S4 C17 1.727(2) . ?
S4 C16 1.737(2) . ?
S3 C15 1.743(2) . ?
S3 C17 1.723(2) . ?
S10 C20 1.645(2) . ?
S5 C17 1.646(2) . ?
Cl1A C2A 1.911(10) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N1 C1 1.482(3) . ?
C18 C19 1.360(3) . ?
C15 C16 1.360(3) . ?
O4 C10 1.438(10) . ?
O4 C11 1.407(7) . ?
O1 C5 1.38(2) . ?
O1 C4 1.410(8) . ?
O3 C9 1.404(13) . ?
O3 C8 1.386(10) . ?
O6 C3 1.437(5) . ?
O6 C14 1.412(8) . ?
C1 H1BC 0.9700 . ?
C1 H1BD 0.9700 . ?
C1 H1AA 0.9700 . ?
C1 H1AB 0.9700 . ?
C1 C2 1.490(5) . ?
C1 C2A 1.408(8) . ?
C3 H3AA 0.9700 . ?
C3 H3AB 0.9700 . ?
C3 H3BC 0.9700 . ?
C3 H3BD 0.9700 . ?
C3 C4 1.336(8) . ?
C3 C14A 1.314(9) . ?
C3 O1A 1.469(7) . ?
O5 C13 1.419(11) . ?
O5 C12 1.438(9) . ?
O2 C7 1.410(12) . ?
O2 C6 1.440(10) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.466(13) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.505(19) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.504(11) . ?
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 1.502(13) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 Cl1 1.616(6) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C11 1.318(9) . ?
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 1.430(8) . ?
O5A C12A 1.388(12) . ?
O4A C10A 1.418(12) . ?
O4A C9A 1.412(17) . ?
C10A H10C 0.9700 . ?
C10A H10D 0.9700 . ?
C10A C11 1.260(12) . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
C9A C8A 1.515(15) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 H11C 0.9700 . ?
C11 H11D 0.9700 . ?
C8A H8AA 0.9700 . ?
C8A H8AB 0.9700 . ?
C8A O3A 1.426(10) . ?
O3A C7A 1.407(13) . ?
C12A H12C 0.9700 . ?
C12A H12D 0.9700 . ?
C12A C13A 1.476(14) . ?
C13A H13C 0.9700 . ?
C13A H13D 0.9700 . ?
C13A O6A 1.385(12) . ?
C6A H6AA 0.9700 . ?
C6A H6AB 0.9700 . ?
C6A O2A 1.409(14) . ?
C6A C7A 1.539(16) . ?
O6A C14A 1.415(9) . ?
O2A C5A 1.39(2) . ?
C14A H14C 0.9700 . ?
C14A H14D 0.9700 . ?
C4A H4AA 0.9700 . ?
C4A H4AB 0.9700 . ?
C4A C5A 1.49(2) . ?
C4A O1A 1.416(11) . ?
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 177.05(11) . . . . ?
Ni1 S6 C18 C19 -3.05(19) . . . . ?
Ni1 S2 C16 S4 -178.03(11) . . . . ?
Ni1 S2 C16 C15 1.69(19) . . . . ?
Ni1 S1 C15 S3 -179.11(10) . . . . ?
Ni1 S1 C15 C16 1.04(18) . . . . ?
Ni1 S7 C19 S9 -178.21(11) . . . . ?
Ni1 S7 C19 C18 2.23(19) . . . . ?
S6 C18 C19 S7 0.6(3) . . . . ?
S6 C18 C19 S9 -178.99(11) . . . . ?
S1 C15 C16 S2 -2.0(3) . . . . ?
S1 C15 C16 S4 177.79(10) . . . . ?
S8 C18 C19 S7 -179.49(11) . . . . ?
S8 C18 C19 S9 0.9(2) . . . . ?
S3 C15 C16 S2 178.20(10) . . . . ?
S3 C15 C16 S4 -2.1(2) . . . . ?
N1 C1 C2 Cl1 73.4(4) . . . . ?
N1 C1 C2A Cl1A -73.9(7) . . . . ?
C18 S8 C20 S9 2.07(14) . . . . ?
C18 S8 C20 S10 -177.68(14) . . . . ?
C19 S9 C20 S8 -1.68(14) . . . . ?
C19 S9 C20 S10 178.07(15) . . . . ?
C15 S3 C17 S4 -2.22(14) . . . . ?
C15 S3 C17 S5 177.92(15) . . . . ?
C17 S4 C16 S2 -179.83(14) . . . . ?
C17 S4 C16 C15 0.44(19) . . . . ?
C17 S3 C15 S1 -177.25(13) . . . . ?
C17 S3 C15 C16 2.61(18) . . . . ?
C20 S8 C18 S6 178.09(13) . . . . ?
C20 S8 C18 C19 -1.82(18) . . . . ?
C20 S9 C19 S7 -179.11(14) . . . . ?
C20 S9 C19 C18 0.48(19) . . . . ?
C16 S4 C17 S3 1.33(14) . . . . ?
C16 S4 C17 S5 -178.81(15) . . . . ?
O1 C5 C6 O2 -64.8(12) . . . . ?
O3 C9 C10 O4 -65.5(9) . . . . ?
O6 C3 C4 O1 56.3(6) . . . . ?
C3 O6 C14 C13 -173.1(5) . . . . ?
O5 C13 C14 O6 -64.9(7) . . . . ?
O5 C12 C11 O4 53.0(7) . . . . ?
O2 C7 C8 O3 61.4(9) . . . . ?
C9 O3 C8 C7 168.2(8) . . . . ?
C5 O1 C4 C3 175.8(9) . . . . ?
C13 O5 C12 C11 179.2(6) . . . . ?
C14 O6 C3 C4 -178.3(5) . . . . ?
C4 O1 C5 C6 -176.4(8) . . . . ?
C7 O2 C6 C5 -176.5(10) . . . . ?
C12 O5 C13 C14 -174.2(6) . . . . ?
C6 O2 C7 C8 -170.0(8) . . . . ?
C8 O3 C9 C10 -179.8(7) . . . . ?
C10 O4 C11 C12 -167.0(6) . . . . ?
O5A C12A C13A O6A -64.1(9) . . . . ?
O4A C10A C11 O5A 49.2(9) . . . . ?
O4A C9A C8A O3A -62.2(10) . . . . ?
C10A O4A C9A C8A -176.2(7) . . . . ?
C9A O4A C10A C11 -171.0(8) . . . . ?
C9A C8A O3A C7A 180.0(9) . . . . ?
C11 O4 C10 C9 -169.6(6) . . . . ?
C11 O5A C12A C13A -163.7(7) . . . . ?
C8A O3A C7A C6A 169.2(9) . . . . ?
C12A O5A C11 C10A -174.0(7) . . . . ?
C12A C13A O6A C14A 172.8(8) . . . . ?
C13A O6A C14A C3 178.8(6) . . . . ?
C6A O2A C5A C4A 179.1(12) . . . . ?
O2A C6A C7A O3A 61.9(10) . . . . ?
C14A C3 O1A C4A -176.2(6) . . . . ?
C5A C4A O1A C3 -166.9(10) . . . . ?
O1A C3 C14A O6A 53.9(7) . . . . ?
O1A C4A C5A O2A -66.1(17) . . . . ?
C7A C6A O2A C5A -170.3(13) . . . . ?
