#------------------------------------------------------------------------------
#$Date: 2021-06-05 21:14:42 +0300 (Sat, 05 Jun 2021) $
#$Revision: 265974 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/24/7242448.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_7242448
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             2020-11-24
_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                92.155(2)
_cell_angle_beta                 111.864(2)
_cell_angle_gamma                96.100(2)
_cell_formula_units_Z            2
_cell_length_a                   11.2216(3)
_cell_length_b                   12.3162(3)
_cell_length_c                   12.7541(3)
_cell_measurement_reflns_used    27165
_cell_measurement_temperature    133
_cell_measurement_theta_max      31.2380
_cell_measurement_theta_min      2.0800
_cell_volume                     1620.96(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-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 n/a (Sheldrick, 2015)'
_diffrn_ambient_temperature      133
_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 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      1.00  27.00   0.50    0.33    --    5.18  51.00 -79.00   52
  2  ω     31.00  78.00   0.50    0.33    --    5.18  51.00 -79.00   94
  3  ω    -47.00  19.00   0.50    0.33    --    5.18 -33.00-163.59  132
  4  ω    -65.00  19.00   0.50    0.33    --    5.18 -33.00 -40.51  168
  5  ω    -66.00  19.00   0.50    0.33    --    5.18 -28.00 -93.66  170
  6  ω    -48.00  18.00   0.50    0.33    --    5.18 -31.00  -1.90  132
  7  ω    -65.00  19.00   0.50    0.33    --    5.18 -33.00  62.15  168
  8  ω    -67.00  19.00   0.50    0.33    --    5.18 -51.00 134.00  172
  9  ω    -63.00  18.00   0.50    0.33    --    5.18 -37.00 150.00  162
 10  ω    -16.00  29.00   0.50    0.33    --   -4.95 -99.00 -30.00   90
 11  ω    -18.00  29.00   0.50    0.33    --   -4.95 -99.00  30.00   94
 12  ω    -77.00 -17.00   0.50    0.33    --   -4.95 -51.00 134.00  120
 13  ω     38.00  68.00   0.50    0.33    --   -4.95  51.00 -79.00   60
 14  ω    -11.00  25.00   0.50    0.33    --   -4.95  51.00 -79.00   72
;
_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      -0.0546308000
_diffrn_orient_matrix_UB_12      -0.0320699000
_diffrn_orient_matrix_UB_13      0.0033679000
_diffrn_orient_matrix_UB_21      -0.0223232000
_diffrn_orient_matrix_UB_22      -0.0164773000
_diffrn_orient_matrix_UB_23      -0.0587354000
_diffrn_orient_matrix_UB_31      0.0351435000
_diffrn_orient_matrix_UB_32      -0.0455878000
_diffrn_orient_matrix_UB_33      0.0124486000
_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  0.0897
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            35045
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.972
_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  0.38683
_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         0.836
_refine_diff_density_min         -0.772
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         6623
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0419
_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)+(0.0845P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1168
_refine_ls_wR_factor_ref         0.1216
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5723
_reflns_number_total             6623
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00253h3.cif
_cod_data_source_block           133k-f
_cod_depositor_comments
'Adding full bibliography for 7242434--7242480.cif.'
_cod_database_code               7242448
_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.
;
_shelx_estimated_absorpt_t_max   0.792
_shelx_estimated_absorpt_t_min   0.454
_reflns_odcompleteness_completeness 99.89
_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. Rigid body (RIGU) restrains
 Cl1A, C2A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. 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)
4.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)
4.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 4.972
_oxdiff_exptl_absorpt_empirical_full_min 0.401
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 0.84539(2) 0.89079(2) 0.51197(2) 0.02358(11) Uani 1 1 d . . . . .
S6 S 0.69194(6) 0.97833(5) 0.52226(5) 0.03142(15) Uani 1 1 d . . . . .
S2 S 1.00572(5) 0.81081(4) 0.50736(5) 0.02867(15) Uani 1 1 d . . . . .
S1 S 0.79499(6) 0.93685(4) 0.34068(5) 0.02932(15) Uani 1 1 d . . . . .
S7 S 0.89704(5) 0.84168(4) 0.68224(5) 0.02791(14) Uani 1 1 d . . . . .
S8 S 0.61350(6) 1.02830(4) 0.72137(5) 0.03100(15) Uani 1 1 d . . . . .
S9 S 0.80093(6) 0.90082(4) 0.86706(5) 0.02917(15) Uani 1 1 d . . . . .
S4 S 1.10045(6) 0.77033(5) 0.31745(5) 0.03405(16) Uani 1 1 d . . . . .
S3 S 0.91215(6) 0.89324(5) 0.16595(5) 0.03066(15) Uani 1 1 d . . . . .
S10 S 0.62516(6) 1.00328(5) 0.95605(6) 0.03726(16) Uani 1 1 d . . . . .
S5 S 1.09219(6) 0.78863(6) 0.08352(6) 0.04024(17) Uani 1 1 d . . . . .
Cl1A Cl 0.8110(12) 0.4663(9) 0.5145(8) 0.054(3) Uani 0.158(6) 1 d . . P A 2
N1 N 0.66809(17) 0.50260(13) 0.25490(16) 0.0257(4) Uani 1 1 d . . . . .
H1A H 0.664456 0.517690 0.184552 0.031 Uiso 1 1 calc R U . . .
H1B H 0.588847 0.504925 0.258356 0.031 Uiso 1 1 calc R U . . .
H1C H 0.691848 0.434606 0.269136 0.031 Uiso 1 1 calc R U . . .
C18 C 0.7087(2) 0.96685(16) 0.66081(19) 0.0253(4) Uani 1 1 d . . . . .
C19 C 0.7964(2) 0.90726(16) 0.72988(19) 0.0241(4) Uani 1 1 d . . . . .
C15 C 0.9067(2) 0.88206(16) 0.30002(19) 0.0261(4) Uani 1 1 d . . . . .
C17 C 1.0380(2) 0.81627(18) 0.1840(2) 0.0309(5) Uani 1 1 d . . . . .
C20 C 0.6780(2) 0.97945(17) 0.8538(2) 0.0285(5) Uani 1 1 d . . . . .
C16 C 0.9971(2) 0.82588(16) 0.3722(2) 0.0265(5) Uani 1 1 d . . . . .
O4 O 0.7149(3) 0.6170(3) 0.0826(3) 0.0303(8) Uani 0.500(3) 1 d . . P B 1
O1 O 0.5010(4) 0.3201(3) 0.3068(4) 0.0357(8) Uani 0.500(3) 1 d . . P B 1
O3 O 0.4984(3) 0.6543(3) 0.1363(3) 0.0334(8) Uani 0.500(3) 1 d . . P B 1
O6 O 0.7204(3) 0.2811(2) 0.2654(3) 0.0292(8) Uani 0.500(3) 1 d . . P B 1
C1 C 0.7646(2) 0.58515(18) 0.3408(2) 0.0344(5) Uani 1 1 d . . . . .
H1BC H 0.795946 0.643449 0.302452 0.041 Uiso 0.158(6) 1 calc R U P A 2
H1BD H 0.723674 0.619337 0.388115 0.041 Uiso 0.158(6) 1 calc R U P A 2
H1AA H 0.742569 0.659410 0.321120 0.041 Uiso 0.842(6) 1 calc R U P A 1
H1AB H 0.851309 0.579948 0.339130 0.041 Uiso 0.842(6) 1 calc R U P A 1
C3 C 0.6461(3) 0.2028(2) 0.2994(3) 0.0519(8) Uani 1 1 d . . . . .
H3AA H 0.582864 0.159445 0.230494 0.062 Uiso 0.500(3) 1 calc R U P B 1
H3AB H 0.704195 0.152139 0.344587 0.062 Uiso 0.500(3) 1 calc R U P B 1
H3BC H 0.715982 0.214292 0.375697 0.062 Uiso 0.500(3) 1 calc R U P B 2
H3BD H 0.596946 0.129555 0.293120 0.062 Uiso 0.500(3) 1 calc R U P B 2
O5 O 0.7957(4) 0.4112(3) 0.1172(3) 0.0323(8) Uani 0.500(3) 1 d . . P B 1
O2 O 0.4277(4) 0.5311(3) 0.2889(3) 0.0354(8) Uani 0.500(3) 1 d . . P B 1
C9 C 0.5638(8) 0.7340(6) 0.0920(7) 0.0361(17) Uani 0.500(3) 1 d . . P B 1
H9A H 0.635140 0.778368 0.154942 0.043 Uiso 0.500(3) 1 calc R U P B 1
H9B H 0.502858 0.783718 0.048707 0.043 Uiso 0.500(3) 1 calc R U P B 1
C5 C 0.4351(11) 0.3611(14) 0.3668(14) 0.035(3) Uani 0.500(3) 1 d . . P B 1
H5A H 0.497648 0.399478 0.439037 0.042 Uiso 0.500(3) 1 calc R U P B 1
H5B H 0.383346 0.299994 0.385042 0.042 Uiso 0.500(3) 1 calc R U P B 1
C13 C 0.8211(7) 0.3047(5) 0.1295(6) 0.0372(13) Uani 0.500(3) 1 d . . P B 1
H13A H 0.784260 0.266042 0.052648 0.045 Uiso 0.500(3) 1 calc R U P B 1
H13B H 0.916272 0.306650 0.155996 0.045 Uiso 0.500(3) 1 calc R U P B 1
C14 C 0.7829(5) 0.2418(5) 0.1955(4) 0.0338(11) Uani 0.500(3) 1 d . . P B 1
H14A H 0.860381 0.211740 0.246272 0.041 Uiso 0.500(3) 1 calc R U P B 1
H14B H 0.723737 0.179031 0.145937 0.041 Uiso 0.500(3) 1 calc R U P B 1
C4 C 0.5785(5) 0.2397(4) 0.3621(5) 0.0402(12) Uani 0.500(3) 1 d . . P B 1
H4A H 0.640475 0.271373 0.437674 0.048 Uiso 0.500(3) 1 calc R U P B 1
H4B H 0.522480 0.177184 0.373162 0.048 Uiso 0.500(3) 1 calc R U P B 1
C7 C 0.3542(6) 0.6127(5) 0.2292(6) 0.0423(13) Uani 0.500(3) 1 d . . P B 1
H7A H 0.310292 0.644930 0.275026 0.051 Uiso 0.500(3) 1 calc R U P B 1
H7B H 0.287142 0.579078 0.156720 0.051 Uiso 0.500(3) 1 calc R U P B 1
C2 C 0.7695(3) 0.5694(2) 0.4592(2) 0.0377(8) Uani 0.842(6) 1 d . . P A 1
H2A H 0.680357 0.562283 0.458292 0.045 Uiso 0.842(6) 1 calc R U P A 1
H2B H 0.819400 0.634937 0.510123 0.045 Uiso 0.842(6) 1 calc R U P A 1
C12 C 0.8683(5) 0.4976(4) 0.0874(5) 0.0383(12) Uani 0.500(3) 1 d . . P B 1
H12A H 0.940643 0.531427 0.156652 0.046 Uiso 0.500(3) 1 calc R U P B 1
H12B H 0.906018 0.466840 0.035696 0.046 Uiso 0.500(3) 1 calc R U P B 1
C6 C 0.3470(5) 0.4393(4) 0.3012(5) 0.0383(12) Uani 0.500(3) 1 d . . P B 1
H6A H 0.288547 0.404029 0.225914 0.046 Uiso 0.500(3) 1 calc R U P B 1
H6B H 0.293614 0.462664 0.342553 0.046 Uiso 0.500(3) 1 calc R U P B 1
C2A C 0.864(2) 0.5369(19) 0.406(2) 0.071(7) Uani 0.158(6) 1 d . . P A 2
H2AA H 0.940501 0.592122 0.444711 0.086 Uiso 0.158(6) 1 calc R U P A 2
H2AB H 0.886554 0.482716 0.359786 0.086 Uiso 0.158(6) 1 calc R U P A 2
C8 C 0.4428(5) 0.7009(5) 0.2063(5) 0.0385(13) Uani 0.500(3) 1 d . . P B 1
H8A H 0.393146 0.759801 0.168535 0.046 Uiso 0.500(3) 1 calc R U P B 1
H8B H 0.511465 0.733304 0.278555 0.046 Uiso 0.500(3) 1 calc R U P B 1
C10 C 0.6162(6) 0.6789(4) 0.0173(6) 0.0379(12) Uani 0.500(3) 1 d . . P B 1
H10A H 0.545886 0.629666 -0.041869 0.045 Uiso 0.500(3) 1 calc R U P B 1
H10B H 0.652728 0.734208 -0.020703 0.045 Uiso 0.500(3) 1 calc R U P B 1
O5A O 0.7745(3) 0.4821(3) 0.0779(3) 0.0301(8) Uani 0.500(3) 1 d . . P B 2
O4A O 0.6439(4) 0.6609(3) 0.0909(3) 0.0323(8) Uani 0.500(3) 1 d . . P B 2
C10A C 0.6939(6) 0.6430(4) 0.0052(5) 0.0386(12) Uani 0.500(3) 1 d . . P B 2
H10C H 0.622438 0.607722 -0.063911 0.046 Uiso 0.500(3) 1 calc R U P B 2
H10D H 0.725506 0.714948 -0.013514 0.046 Uiso 0.500(3) 1 calc R U P B 2
C9A C 0.5259(8) 0.7106(6) 0.0483(7) 0.0363(17) Uani 0.500(3) 1 d . . P B 2
H9AA H 0.457509 0.660310 -0.011266 0.044 Uiso 0.500(3) 1 calc R U P B 2
H9AB H 0.540879 0.779377 0.014695 0.044 Uiso 0.500(3) 1 calc R U P B 2
C11 C 0.7938(4) 0.5785(2) 0.0346(3) 0.0664(10) Uani 1 1 d . . . . .
H11A H 0.853626 0.641669 0.030039 0.080 Uiso 0.500(3) 1 calc R U P B 1
H11B H 0.739335 0.549336 -0.044101 0.080 Uiso 0.500(3) 1 calc R U P B 1
H11C H 0.812741 0.562213 -0.033760 0.080 Uiso 0.500(3) 1 calc R U P B 2
H11D H 0.872061 0.622518 0.090924 0.080 Uiso 0.500(3) 1 calc R U P B 2
C8A C 0.4841(5) 0.7344(4) 0.1442(5) 0.0363(11) Uani 0.500(3) 1 d . . P B 2
H8AA H 0.553650 0.783202 0.204424 0.044 Uiso 0.500(3) 1 calc R U P B 2
H8AB H 0.406001 0.772427 0.117064 0.044 Uiso 0.500(3) 1 calc R U P B 2
O3A O 0.4560(3) 0.6345(3) 0.1891(3) 0.0317(8) Uani 0.500(3) 1 d . . P B 2
C12A C 0.8777(6) 0.4181(4) 0.1204(5) 0.0379(12) Uani 0.500(3) 1 d . . P B 2
H12C H 0.893462 0.388452 0.054191 0.045 Uiso 0.500(3) 1 calc R U P B 2
H12D H 0.955818 0.469402 0.166090 0.045 Uiso 0.500(3) 1 calc R U P B 2
C13A C 0.8727(6) 0.3354(5) 0.1822(6) 0.0350(13) Uani 0.500(3) 1 d . . P B 2
H13C H 0.951116 0.348670 0.252797 0.042 Uiso 0.500(3) 1 calc R U P B 2
H13D H 0.881102 0.269022 0.140523 0.042 Uiso 0.500(3) 1 calc R U P B 2
C6A C 0.3593(6) 0.5453(4) 0.3037(5) 0.0374(12) Uani 0.500(3) 1 d . . P B 2
H6AA H 0.326659 0.556233 0.365049 0.045 Uiso 0.500(3) 1 calc R U P B 2
H6AB H 0.285670 0.512669 0.234726 0.045 Uiso 0.500(3) 1 calc R U P B 2
O6A O 0.7685(3) 0.3089(3) 0.2141(3) 0.0314(8) Uani 0.500(3) 1 d . . P B 2
O2A O 0.4564(3) 0.4731(3) 0.3364(3) 0.0339(8) Uani 0.500(3) 1 d . . P B 2
C14A C 0.7015(5) 0.2041(4) 0.2186(4) 0.0335(11) Uani 0.500(3) 1 d . . P B 2
H14C H 0.632579 0.181622 0.143233 0.040 Uiso 0.500(3) 1 calc R U P B 2
H14D H 0.763180 0.149379 0.234851 0.040 Uiso 0.500(3) 1 calc R U P B 2
C4A C 0.5097(5) 0.2927(4) 0.3752(6) 0.0371(12) Uani 0.500(3) 1 d . . P B 2
H4AA H 0.579710 0.325053 0.446711 0.045 Uiso 0.500(3) 1 calc R U P B 2
H4AB H 0.477839 0.218272 0.388043 0.045 Uiso 0.500(3) 1 calc R U P B 2
C5A C 0.3985(13) 0.3634(12) 0.3433(15) 0.040(3) Uani 0.500(3) 1 d . . P B 2
H5AA H 0.329822 0.334980 0.269546 0.048 Uiso 0.500(3) 1 calc R U P B 2
H5AB H 0.360267 0.363927 0.401841 0.048 Uiso 0.500(3) 1 calc R U P B 2
O1A O 0.5600(4) 0.2852(3) 0.2886(3) 0.0320(8) Uani 0.500(3) 1 d . . P B 2
C7A C 0.4161(7) 0.6537(4) 0.2808(5) 0.0384(13) Uani 0.500(3) 1 d . . P B 2
H7AA H 0.350621 0.705264 0.261027 0.046 Uiso 0.500(3) 1 calc R U P B 2
H7AB H 0.491109 0.686036 0.348949 0.046 Uiso 0.500(3) 1 calc R U P B 2
Cl1 Cl 0.8421(2) 0.45110(15) 0.51337(19) 0.0580(6) Uani 0.842(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 176.91(2) . . ?
S1 Ni1 S6 87.79(2) . . ?
S1 Ni1 S2 93.00(2) . . ?
S7 Ni1 S6 93.23(2) . . ?
S7 Ni1 S2 86.01(2) . . ?
S7 Ni1 S1 178.82(2) . . ?
C18 S6 Ni1 101.78(8) . . ?
C16 S2 Ni1 102.33(8) . . ?
C15 S1 Ni1 102.36(8) . . ?
C19 S7 Ni1 102.19(8) . . ?
C20 S8 C18 97.28(10) . . ?
C20 S9 C19 97.23(11) . . ?
C17 S4 C16 97.48(11) . . ?
C17 S3 C15 97.18(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 122.83(13) . . ?
C19 C18 S6 121.54(16) . . ?
C19 C18 S8 115.62(17) . . ?
S7 C19 S9 122.37(13) . . ?
C18 C19 S7 121.01(17) . . ?
C18 C19 S9 116.62(16) . . ?
S1 C15 S3 122.97(14) . . ?
C16 C15 S1 120.97(17) . . ?
C16 C15 S3 116.05(16) . . ?
S4 C17 S3 113.35(13) . . ?
S5 C17 S4 123.17(14) . . ?
S5 C17 S3 123.48(15) . . ?
S9 C20 S8 113.23(12) . . ?
S10 C20 S8 123.33(13) . . ?
S10 C20 S9 123.43(14) . . ?
S2 C16 S4 122.83(14) . . ?
C15 C16 S2 121.28(16) . . ?
C15 C16 S4 115.89(17) . . ?
C11 O4 C10 118.7(4) . . ?
C5 O1 C4 113.4(8) . . ?
C8 O3 C9 112.9(5) . . ?
C3 O6 C14 116.7(3) . . ?
N1 C1 H1BC 109.7 . . ?
N1 C1 H1BD 109.7 . . ?
N1 C1 H1AA 109.1 . . ?
N1 C1 H1AB 109.1 . . ?
N1 C1 C2 112.33(18) . . ?
H1BC C1 H1BD 108.2 . . ?
H1AA C1 H1AB 107.9 . . ?
C2 C1 H1AA 109.1 . . ?
C2 C1 H1AB 109.1 . . ?
C2A C1 N1 109.7(10) . . ?
C2A C1 H1BC 109.7 . . ?
C2A C1 H1BD 109.7 . . ?
O6 C3 H3AA 107.9 . . ?
O6 C3 H3AB 107.9 . . ?
H3AA C3 H3AB 107.2 . . ?
H3BC C3 H3BD 107.7 . . ?
C4 C3 O6 117.6(3) . . ?
C4 C3 H3AA 107.9 . . ?
C4 C3 H3AB 107.9 . . ?
C14A C3 H3BC 108.8 . . ?
C14A C3 H3BD 108.8 . . ?
C14A C3 O1A 113.7(3) . . ?
O1A C3 H3BC 108.8 . . ?
O1A C3 H3BD 108.8 . . ?
C13 O5 C12 127.0(4) . . ?
C6 O2 C7 111.9(4) . . ?
O3 C9 H9A 109.8 . . ?
O3 C9 H9B 109.8 . . ?
O3 C9 C10 109.6(5) . . ?
H9A C9 H9B 108.2 . . ?
C10 C9 H9A 109.8 . . ?
C10 C9 H9B 109.8 . . ?
O1 C5 H5A 109.3 . . ?
O1 C5 H5B 109.3 . . ?
O1 C5 C6 111.4(11) . . ?
H5A C5 H5B 108.0 . . ?
C6 C5 H5A 109.3 . . ?
C6 C5 H5B 109.3 . . ?
O5 C13 H13A 106.7 . . ?
O5 C13 H13B 106.7 . . ?
H13A C13 H13B 106.6 . . ?
C14 C13 O5 122.4(5) . . ?
C14 C13 H13A 106.7 . . ?
C14 C13 H13B 106.7 . . ?
O6 C14 H14A 106.7 . . ?
O6 C14 H14B 106.7 . . ?
C13 C14 O6 122.7(5) . . ?
C13 C14 H14A 106.7 . . ?
C13 C14 H14B 106.7 . . ?
H14A C14 H14B 106.6 . . ?
O1 C4 H4A 109.4 . . ?
O1 C4 H4B 109.4 . . ?
C3 C4 O1 111.2(5) . . ?
C3 C4 H4A 109.4 . . ?
C3 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
O2 C7 H7A 109.8 . . ?
O2 C7 H7B 109.8 . . ?
O2 C7 C8 109.6(5) . . ?
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 112.0(2) . . ?
H2A C2 H2B 107.9 . . ?
Cl1 C2 H2A 109.2 . . ?
Cl1 C2 H2B 109.2 . . ?
O5 C12 H12A 109.0 . . ?
O5 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
C11 C12 O5 112.9(4) . . ?
C11 C12 H12A 109.0 . . ?
C11 C12 H12B 109.0 . . ?
O2 C6 C5 106.8(6) . . ?
O2 C6 H6A 110.4 . . ?
O2 C6 H6B 110.4 . . ?
C5 C6 H6A 110.4 . . ?
C5 C6 H6B 110.4 . . ?
H6A C6 H6B 108.6 . . ?
Cl1A C2A H2AA 110.3 . . ?
Cl1A C2A H2AB 110.3 . . ?
C1 C2A Cl1A 107.1(14) . . ?
C1 C2A H2AA 110.3 . . ?
C1 C2A H2AB 110.3 . . ?
H2AA C2A H2AB 108.6 . . ?
O3 C8 C7 108.6(5) . . ?
O3 C8 H8A 110.0 . . ?
O3 C8 H8B 110.0 . . ?
C7 C8 H8A 110.0 . . ?
C7 C8 H8B 110.0 . . ?
H8A C8 H8B 108.3 . . ?
O4 C10 C9 109.6(6) . . ?
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 119.7(4) . . ?
C10A O4A C9A 111.6(6) . . ?
O4A C10A H10C 108.7 . . ?
O4A C10A H10D 108.7 . . ?
H10C C10A H10D 107.6 . . ?
C11 C10A O4A 114.4(5) . . ?
C11 C10A H10C 108.7 . . ?
C11 C10A H10D 108.7 . . ?
O4A C9A H9AA 109.9 . . ?
O4A C9A H9AB 109.9 . . ?
O4A C9A C8A 108.8(6) . . ?
H9AA C9A H9AB 108.3 . . ?
C8A C9A H9AA 109.9 . . ?
C8A C9A H9AB 109.9 . . ?
O4 C11 C12 118.0(3) . . ?
O4 C11 H11A 107.8 . . ?
O4 C11 H11B 107.8 . . ?
C12 C11 H11A 107.8 . . ?
C12 C11 H11B 107.8 . . ?
O5A C11 C10A 117.2(3) . . ?
O5A C11 H11C 108.0 . . ?
O5A C11 H11D 108.0 . . ?
C10A C11 H11C 108.0 . . ?
C10A C11 H11D 108.0 . . ?
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 110.0(5) . . ?
O3A C8A H8AA 109.7 . . ?
O3A C8A H8AB 109.7 . . ?
C7A O3A C8A 111.7(4) . . ?
O5A C12A H12C 106.8 . . ?
O5A C12A H12D 106.8 . . ?
H12C C12A H12D 106.6 . . ?
C13A C12A O5A 122.2(5) . . ?
C13A C12A H12C 106.8 . . ?
C13A C12A H12D 106.8 . . ?
C12A C13A H13C 106.9 . . ?
C12A C13A H13D 106.9 . . ?
C12A C13A O6A 121.9(5) . . ?
H13C C13A H13D 106.7 . . ?
O6A C13A H13C 106.9 . . ?
O6A C13A H13D 106.9 . . ?
H6AA C6A H6AB 108.2 . . ?
O2A C6A H6AA 109.8 . . ?
O2A C6A H6AB 109.8 . . ?
O2A C6A C7A 109.6(5) . . ?
C7A C6A H6AA 109.8 . . ?
C7A C6A H6AB 109.8 . . ?
C13A O6A C14A 130.6(4) . . ?
C6A O2A C5A 110.1(6) . . ?
C3 C14A O6A 114.1(4) . . ?
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 108.0 . . ?
C5A C4A H4AA 109.4 . . ?
C5A C4A H4AB 109.4 . . ?
O1A C4A H4AA 109.4 . . ?
O1A C4A H4AB 109.4 . . ?
O1A C4A C5A 111.3(9) . . ?
O2A C5A C4A 105.6(9) . . ?
O2A C5A H5AA 110.6 . . ?
O2A C5A H5AB 110.6 . . ?
C4A C5A H5AA 110.6 . . ?
C4A C5A H5AB 110.6 . . ?
H5AA C5A H5AB 108.8 . . ?
C4A O1A C3 115.5(4) . . ?
O3A C7A C6A 107.6(4) . . ?
O3A C7A H7AA 110.2 . . ?
O3A C7A H7AB 110.2 . . ?
C6A C7A H7AA 110.2 . . ?
C6A C7A H7AB 110.2 . . ?
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 2.1673(6) . ?
Ni1 S2 2.1591(6) . ?
Ni1 S1 2.1576(6) . ?
Ni1 S7 2.1572(6) . ?
S6 C18 1.719(2) . ?
S2 C16 1.708(2) . ?
S1 C15 1.713(2) . ?
S7 C19 1.722(2) . ?
S8 C18 1.747(2) . ?
S8 C20 1.731(2) . ?
S9 C19 1.736(2) . ?
S9 C20 1.730(2) . ?
S4 C17 1.725(2) . ?
S4 C16 1.743(2) . ?
S3 C15 1.744(2) . ?
S3 C17 1.733(2) . ?
S10 C20 1.650(2) . ?
S5 C17 1.650(2) . ?
Cl1A C2A 1.90(2) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 H1C 0.9100 . ?
N1 C1 1.485(3) . ?
C18 C19 1.356(3) . ?
C15 C16 1.362(3) . ?
O4 C10 1.430(7) . ?
O4 C11 1.361(4) . ?
O1 C5 1.363(16) . ?
O1 C4 1.418(6) . ?
O3 C9 1.421(9) . ?
O3 C8 1.404(6) . ?
O6 C3 1.394(4) . ?
O6 C14 1.422(6) . ?
C1 H1BC 0.9900 . ?
C1 H1BD 0.9900 . ?
C1 H1AA 0.9900 . ?
C1 H1AB 0.9900 . ?
C1 C2 1.511(4) . ?
C1 C2A 1.33(3) . ?
C3 H3AA 0.9900 . ?
C3 H3AB 0.9900 . ?
C3 H3BC 0.9900 . ?
C3 H3BD 0.9900 . ?
C3 C4 1.386(6) . ?
C3 C14A 1.387(6) . ?
C3 O1A 1.450(5) . ?
O5 C13 1.374(6) . ?
O5 C12 1.420(6) . ?
O2 C7 1.426(7) . ?
O2 C6 1.423(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.472(11) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.501(16) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.319(8) . ?
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 1.505(8) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 Cl1 1.782(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C11 1.398(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 1.360(4) . ?
O5A C12A 1.420(6) . ?
O4A C10A 1.422(6) . ?
O4A C9A 1.444(10) . ?
C10A H10C 0.9900 . ?
C10A H10D 0.9900 . ?
C10A C11 1.388(7) . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C9A C8A 1.493(10) . ?
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 1.431(5) . ?
O3A C7A 1.420(6) . ?
C12A H12C 0.9900 . ?
C12A H12D 0.9900 . ?
C12A C13A 1.321(8) . ?
C13A H13C 0.9900 . ?
C13A H13D 0.9900 . ?
C13A O6A 1.387(6) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C6A O2A 1.432(6) . ?
C6A C7A 1.504(7) . ?
O6A C14A 1.437(5) . ?
O2A C5A 1.456(16) . ?
C14A H14C 0.9900 . ?
C14A H14D 0.9900 . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C4A C5A 1.537(15) . ?
C4A O1A 1.419(7) . ?
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 177.07(11) . . . . ?
Ni1 S6 C18 C19 -4.0(2) . . . . ?
Ni1 S2 C16 S4 -176.91(11) . . . . ?
Ni1 S2 C16 C15 2.5(2) . . . . ?
Ni1 S1 C15 S3 179.61(11) . . . . ?
Ni1 S1 C15 C16 0.0(2) . . . . ?
Ni1 S7 C19 S9 -177.41(11) . . . . ?
Ni1 S7 C19 C18 2.7(2) . . . . ?
S6 C18 C19 S7 0.9(3) . . . . ?
S6 C18 C19 S9 -178.92(11) . . . . ?
S1 C15 C16 S2 -1.8(3) . . . . ?
S1 C15 C16 S4 177.63(11) . . . . ?
S8 C18 C19 S7 179.92(11) . . . . ?
S8 C18 C19 S9 0.1(2) . . . . ?
S3 C15 C16 S2 178.59(11) . . . . ?
S3 C15 C16 S4 -2.0(2) . . . . ?
N1 C1 C2 Cl1 71.6(3) . . . . ?
N1 C1 C2A Cl1A -79.6(12) . . . . ?
C18 S8 C20 S9 1.47(14) . . . . ?
C18 S8 C20 S10 -177.26(15) . . . . ?
C19 S9 C20 S8 -1.44(14) . . . . ?
C19 S9 C20 S10 177.29(15) . . . . ?
C15 S3 C17 S4 -1.87(14) . . . . ?
C15 S3 C17 S5 177.66(15) . . . . ?
C17 S4 C16 S2 179.99(14) . . . . ?
C17 S4 C16 C15 0.56(19) . . . . ?
C17 S3 C15 S1 -177.27(14) . . . . ?
C17 S3 C15 C16 2.34(19) . . . . ?
C20 S8 C18 S6 178.03(14) . . . . ?
C20 S8 C18 C19 -0.93(19) . . . . ?
C20 S9 C19 S7 -179.01(14) . . . . ?
C20 S9 C19 C18 0.85(19) . . . . ?
C16 S4 C17 S3 1.03(14) . . . . ?
C16 S4 C17 S5 -178.50(15) . . . . ?
O1 C5 C6 O2 -65.6(10) . . . . ?
O3 C9 C10 O4 -66.0(6) . . . . ?
O6 C3 C4 O1 52.8(5) . . . . ?
C3 O6 C14 C13 158.3(5) . . . . ?
O5 C13 C14 O6 -4.6(10) . . . . ?
O5 C12 C11 O4 47.0(6) . . . . ?
O2 C7 C8 O3 62.6(6) . . . . ?
C9 O3 C8 C7 168.6(5) . . . . ?
C5 O1 C4 C3 -178.4(7) . . . . ?
C13 O5 C12 C11 153.8(5) . . . . ?
C14 O6 C3 C4 -176.4(4) . . . . ?
C4 O1 C5 C6 -175.7(6) . . . . ?
C7 O2 C6 C5 -178.9(8) . . . . ?
C12 O5 C13 C14 153.9(6) . . . . ?
C6 O2 C7 C8 -173.2(5) . . . . ?
C8 O3 C9 C10 -178.5(5) . . . . ?
C10 O4 C11 C12 -165.1(4) . . . . ?
O5A C12A C13A O6A -3.2(9) . . . . ?
O4A C10A C11 O5A 49.7(6) . . . . ?
O4A C9A C8A O3A -62.5(6) . . . . ?
C10A O4A C9A C8A -176.0(4) . . . . ?
C9A O4A C10A C11 -169.3(5) . . . . ?
C9A C8A O3A C7A 179.8(5) . . . . ?
C11 O4 C10 C9 -166.6(4) . . . . ?
C11 O5A C12A C13A 167.0(5) . . . . ?
C8A O3A C7A C6A 166.8(5) . . . . ?
C12A O5A C11 C10A -173.5(4) . . . . ?
C12A C13A O6A C14A 139.0(6) . . . . ?
C13A O6A C14A C3 151.6(5) . . . . ?
C6A O2A C5A C4A 178.3(8) . . . . ?
O2A C6A C7A O3A 62.1(6) . . . . ?
C14A C3 O1A C4A -175.0(4) . . . . ?
C5A C4A O1A C3 -167.7(6) . . . . ?
O1A C3 C14A O6A 54.6(5) . . . . ?
O1A C4A C5A O2A -64.2(11) . . . . ?
C7A C6A O2A C5A -172.0(8) . . . . ?
