#------------------------------------------------------------------------------
#$Date: 2022-11-02 00:57:01 +0200 (Wed, 02 Nov 2022) $
#$Revision: 278903 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/09/7130943.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_7130943
loop_
_publ_author_name
'Toh, Zhi Hao'
'Tinnermann, Hendrik'
'Do, Dinh Cao Huan'
'Huynh, Han Vinh'
'Kraemer, Tobias'
'Young, Rowan Drury'
_publ_section_title
;
 Gauging the donor strength of iron(0) complexes via their N-heterocyclic
 carbene gold(I) adducts
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC05041B
_journal_year                    2022
_chemical_formula_moiety         'C18 H36 Au Fe2 O6 P4, B C24 F20'
_chemical_formula_sum            'C42 H36 Au B F20 Fe2 O6 P4'
_chemical_formula_weight         1460.06
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-05-30
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-09-13 deposited with the CCDC.	2022-10-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.682(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.0840(7)
_cell_length_b                   8.3385(3)
_cell_length_c                   19.9778(9)
_cell_measurement_reflns_used    9889
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      3.07
_cell_volume                     2522.81(18)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_unetI/netI     0.0177
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            42801
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.375
_diffrn_reflns_theta_min         2.672
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.715
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4499
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1444 before and 0.0456 after correction.
The Ratio of minimum to maximum transmission is 0.6036.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.922
_exptl_crystal_description       plate
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.312
_refine_diff_density_min         -0.688
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     350
_refine_ls_number_reflns         5151
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0166
_refine_ls_R_factor_gt           0.0161
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0219P)²+2.5131P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0426
_refine_ls_wR_factor_ref         0.0430
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5064
_reflns_number_total             5151
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc05041b2.cif
_cod_data_source_block           hd_tzh_04_25_b
_cod_database_code               7130943
_shelx_shelxl_version_number     2017/1
_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   0.808
_shelx_estimated_absorpt_t_min   0.280
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,
 H8B,H8C), C9(H9A,H9B,H9C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'
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
Au1 Au 0.750000 0.47082(2) 0.750000 0.01422(4) Uani 1 2 d S T P . .
B1 B 0.250000 0.5129(3) 0.750000 0.0113(5) Uani 1 2 d S T P . .
C1 C 0.68538(14) 0.4563(2) 0.52031(11) 0.0207(4) Uani 1 1 d . . . . .
C2 C 0.66378(12) 0.6308(2) 0.63514(10) 0.0160(4) Uani 1 1 d . . . . .
C3 C 0.79663(13) 0.3035(2) 0.64802(11) 0.0219(4) Uani 1 1 d . . . . .
C4 C 0.78921(13) 0.7830(2) 0.54457(10) 0.0210(4) Uani 1 1 d . . . . .
H4A H 0.838034 0.856487 0.548083 0.032 Uiso 1 1 calc R U . . .
H4B H 0.739727 0.843248 0.550286 0.032 Uiso 1 1 calc R U . . .
H4C H 0.770165 0.730564 0.497939 0.032 Uiso 1 1 calc R U . . .
C5 C 0.87350(13) 0.7537(2) 0.69267(10) 0.0196(4) Uani 1 1 d . . . . .
H5A H 0.902888 0.684034 0.733258 0.029 Uiso 1 1 calc R U . . .
H5B H 0.826764 0.814857 0.702358 0.029 Uiso 1 1 calc R U . . .
H5C H 0.916701 0.827934 0.685044 0.029 Uiso 1 1 calc R U . . .
C6 C 0.92032(13) 0.5408(2) 0.59923(11) 0.0215(4) Uani 1 1 d . . . . .
H6A H 0.960689 0.624792 0.594643 0.032 Uiso 1 1 calc R U . . .
H6B H 0.900495 0.476774 0.555565 0.032 Uiso 1 1 calc R U . . .
H6C H 0.950966 0.471418 0.639593 0.032 Uiso 1 1 calc R U . . .
C7 C 0.53098(17) 0.2432(4) 0.52387(14) 0.0403(6) Uani 1 1 d . . . . .
H7A H 0.564680 0.185519 0.498747 0.060 Uiso 1 1 calc R U . . .
H7B H 0.504902 0.339889 0.497094 0.060 Uiso 1 1 calc R U . . .
H7C H 0.483942 0.173843 0.528306 0.060 Uiso 1 1 calc R U . . .
C8 C 0.52679(13) 0.3786(3) 0.65203(12) 0.0239(4) Uani 1 1 d . . . . .
H8A H 0.478050 0.302540 0.644531 0.036 Uiso 1 1 calc R U . . .
H8B H 0.503513 0.481483 0.629849 0.036 Uiso 1 1 calc R U . . .
H8C H 0.556775 0.394309 0.703137 0.036 Uiso 1 1 calc R U . . .
C9 C 0.63358(17) 0.1076(3) 0.65547(16) 0.0368(6) Uani 1 1 d . . . . .
H9A H 0.666704 0.123707 0.706057 0.055 Uiso 1 1 calc R U . . .
H9B H 0.670089 0.048125 0.633388 0.055 Uiso 1 1 calc R U . . .
H9C H 0.579681 0.046690 0.650341 0.055 Uiso 1 1 calc R U . . .
C10 C 0.27797(11) 0.6390(2) 0.69751(9) 0.0121(3) Uani 1 1 d . . . . .
C11 C 0.21404(11) 0.7396(2) 0.65262(9) 0.0140(3) Uani 1 1 d . . . . .
C12 C 0.23048(12) 0.8573(2) 0.61027(10) 0.0174(4) Uani 1 1 d . . . . .
C13 C 0.31604(13) 0.8821(2) 0.61222(10) 0.0170(4) Uani 1 1 d . . . . .
C14 C 0.38221(12) 0.7884(2) 0.65627(10) 0.0143(3) Uani 1 1 d . . . . .
C15 C 0.36246(11) 0.6716(2) 0.69759(9) 0.0125(3) Uani 1 1 d . . . . .
C16 C 0.17029(11) 0.3874(2) 0.70637(9) 0.0121(3) Uani 1 1 d . . . . .
C17 C 0.13432(12) 0.2847(2) 0.74440(9) 0.0137(3) Uani 1 1 d . . . . .
C18 C 0.07236(12) 0.1676(2) 0.71442(10) 0.0154(4) Uani 1 1 d . . . . .
C19 C 0.04300(12) 0.1454(2) 0.64168(10) 0.0168(4) Uani 1 1 d . . . . .
C20 C 0.07635(12) 0.2421(2) 0.60111(10) 0.0163(4) Uani 1 1 d . . . . .
C21 C 0.13873(12) 0.3578(2) 0.63357(9) 0.0139(3) Uani 1 1 d . . . . .
F1 F 0.12886(7) 0.72354(14) 0.64905(6) 0.0184(2) Uani 1 1 d . . . . .
F2 F 0.16456(8) 0.94633(15) 0.56691(7) 0.0254(3) Uani 1 1 d . . . . .
F3 F 0.33486(8) 0.99386(15) 0.57083(7) 0.0254(3) Uani 1 1 d . . . . .
F4 F 0.46562(7) 0.80895(13) 0.65707(6) 0.0186(2) Uani 1 1 d . . . . .
F5 F 0.43294(7) 0.58761(13) 0.73958(6) 0.0156(2) Uani 1 1 d . . . . .
F6 F 0.16087(7) 0.29776(13) 0.81619(5) 0.0165(2) Uani 1 1 d . . . . .
F7 F 0.04021(8) 0.07469(14) 0.75524(6) 0.0205(2) Uani 1 1 d . . . . .
F8 F -0.01679(8) 0.03175(13) 0.61147(7) 0.0236(3) Uani 1 1 d . . . . .
F9 F 0.04801(7) 0.22391(14) 0.53018(6) 0.0218(2) Uani 1 1 d . . . . .
F10 F 0.16882(7) 0.44268(14) 0.58853(6) 0.0181(2) Uani 1 1 d . . . . .
Fe1 Fe 0.71775(2) 0.46119(3) 0.61453(2) 0.01210(6) Uani 1 1 d . . . . .
O1 O 0.66380(12) 0.4582(2) 0.45974(8) 0.0334(4) Uani 1 1 d . . . . .
O2 O 0.62854(9) 0.74563(17) 0.64299(8) 0.0224(3) Uani 1 1 d . . . . .
O3 O 0.84747(11) 0.20174(19) 0.66713(10) 0.0336(4) Uani 1 1 d . . . . .
P1 P 0.82568(3) 0.63226(6) 0.61380(2) 0.01351(9) Uani 1 1 d . . . . .
P2 P 0.60455(3) 0.30008(6) 0.61240(3) 0.01864(10) Uani 1 1 d . . . . .
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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'
P P 0.1023 0.0942 '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
Fe1 Au1 C2 40.07(4) 2_656 2_656 ?
Fe1 Au1 C2 142.85(4) . 2_656 ?
Fe1 Au1 Fe1 176.435(12) . 2_656 ?
C10 B1 C10 100.86(19) 2_556 . ?
C10 B1 C16 114.09(8) 2_556 . ?
C10 B1 C16 114.09(8) . 2_556 ?
C10 B1 C16 113.34(9) 2_556 2_556 ?
C10 B1 C16 113.34(9) . . ?
C16 B1 C16 101.70(19) . 2_556 ?
O1 C1 Fe1 177.76(19) . . ?
O2 C2 Fe1 174.22(17) . . ?
O3 C3 Fe1 177.55(19) . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
P1 C4 H4A 109.5 . . ?
P1 C4 H4B 109.5 . . ?
P1 C4 H4C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
P1 C5 H5A 109.5 . . ?
P1 C5 H5B 109.5 . . ?
P1 C5 H5C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
P1 C6 H6A 109.5 . . ?
P1 C6 H6B 109.5 . . ?
P1 C6 H6C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
P2 C7 H7A 109.5 . . ?
P2 C7 H7B 109.5 . . ?
P2 C7 H7C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
P2 C8 H8A 109.5 . . ?
P2 C8 H8B 109.5 . . ?
P2 C8 H8C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
P2 C9 H9A 109.5 . . ?
P2 C9 H9B 109.5 . . ?
P2 C9 H9C 109.5 . . ?
C11 C10 B1 119.47(14) . . ?
C15 C10 B1 126.96(14) . . ?
C15 C10 C11 113.17(16) . . ?
C12 C11 C10 124.81(17) . . ?
F1 C11 C10 119.24(16) . . ?
F1 C11 C12 115.96(16) . . ?
C13 C12 C11 119.01(17) . . ?
F2 C12 C11 121.07(17) . . ?
F2 C12 C13 119.91(17) . . ?
C14 C13 C12 118.93(17) . . ?
F3 C13 C12 120.99(17) . . ?
F3 C13 C14 120.07(17) . . ?
C13 C14 C15 119.96(17) . . ?
F4 C14 C13 119.29(16) . . ?
F4 C14 C15 120.73(16) . . ?
C14 C15 C10 124.10(16) . . ?
F5 C15 C10 120.98(16) . . ?
F5 C15 C14 114.93(15) . . ?
C17 C16 B1 119.41(14) . . ?
C21 C16 B1 127.39(14) . . ?
C21 C16 C17 112.86(16) . . ?
C18 C17 C16 124.76(17) . . ?
F6 C17 C16 119.14(16) . . ?
F6 C17 C18 116.10(16) . . ?
C19 C18 C17 119.53(17) . . ?
F7 C18 C17 120.82(17) . . ?
F7 C18 C19 119.64(16) . . ?
C20 C19 C18 118.59(17) . . ?
F8 C19 C18 120.54(17) . . ?
F8 C19 C20 120.87(17) . . ?
C19 C20 C21 119.85(17) . . ?
F9 C20 C19 119.64(16) . . ?
F9 C20 C21 120.51(17) . . ?
C16 C21 C20 124.38(17) . . ?
F10 C21 C16 120.98(16) . . ?
F10 C21 C20 114.64(16) . . ?
C1 Fe1 Au1 174.87(7) . . ?
C1 Fe1 C2 105.78(9) . . ?
C1 Fe1 C3 107.25(9) . . ?
C1 Fe1 P1 87.67(7) . . ?
C1 Fe1 P2 91.12(7) . . ?
C2 Fe1 Au1 70.96(6) . . ?
C2 Fe1 C3 146.71(9) . . ?
C2 Fe1 P1 86.28(6) . . ?
C2 Fe1 P2 91.38(6) . . ?
C3 Fe1 Au1 76.37(7) . . ?
C3 Fe1 P1 90.97(7) . . ?
C3 Fe1 P2 92.03(7) . . ?
P1 Fe1 Au1 95.974(15) . . ?
P1 Fe1 P2 176.98(2) . . ?
P2 Fe1 Au1 85.061(16) . . ?
C4 P1 Fe1 113.08(7) . . ?
C5 P1 C4 102.09(10) . . ?
C5 P1 C6 103.97(10) . . ?
C5 P1 Fe1 116.81(7) . . ?
C6 P1 C4 104.03(10) . . ?
C6 P1 Fe1 115.21(7) . . ?
C7 P2 Fe1 115.38(8) . . ?
C8 P2 C7 101.49(11) . . ?
C8 P2 Fe1 116.66(7) . . ?
C9 P2 C7 102.11(14) . . ?
C9 P2 C8 102.62(11) . . ?
C9 P2 Fe1 116.33(8) . . ?
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
Au1 C2 2.6124(19) 2_656 ?
Au1 Fe1 2.5798(3) 2_656 ?
Au1 Fe1 2.5797(3) . ?
B1 C10 1.651(2) . ?
B1 C10 1.651(2) 2_556 ?
B1 C16 1.657(2) . ?
B1 C16 1.657(2) 2_556 ?
C1 Fe1 1.776(2) . ?
C1 O1 1.141(3) . ?
C2 Fe1 1.7789(19) . ?
C2 O2 1.150(2) . ?
C3 Fe1 1.793(2) . ?
C3 O3 1.151(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C4 P1 1.814(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C5 P1 1.812(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C6 P1 1.812(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 P2 1.829(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8 P2 1.813(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 P2 1.806(2) . ?
C10 C11 1.394(2) . ?
C10 C15 1.385(2) . ?
C11 C12 1.379(3) . ?
C11 F1 1.354(2) . ?
C12 C13 1.379(3) . ?
C12 F2 1.344(2) . ?
C13 C14 1.373(3) . ?
C13 F3 1.347(2) . ?
C14 C15 1.381(3) . ?
C14 F4 1.347(2) . ?
C15 F5 1.356(2) . ?
C16 C17 1.393(3) . ?
C16 C21 1.392(2) . ?
C17 C18 1.380(3) . ?
C17 F6 1.356(2) . ?
C18 C19 1.381(3) . ?
C18 F7 1.348(2) . ?
C19 C20 1.374(3) . ?
C19 F8 1.340(2) . ?
C20 C21 1.385(3) . ?
C20 F9 1.343(2) . ?
C21 F10 1.356(2) . ?
Fe1 P1 2.2506(5) . ?
Fe1 P2 2.2516(5) . ?
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
B1 C10 C11 C12 175.14(17) . . . . ?
B1 C10 C11 F1 -4.9(2) . . . . ?
B1 C10 C15 C14 -174.34(17) . . . . ?
B1 C10 C15 F5 5.8(3) . . . . ?
B1 C16 C17 C18 -175.18(16) . . . . ?
B1 C16 C17 F6 4.7(2) . . . . ?
B1 C16 C21 C20 174.84(17) . . . . ?
B1 C16 C21 F10 -4.6(3) . . . . ?
C10 B1 C10 C11 -64.58(14) 2_556 . . . ?
C10 B1 C10 C15 107.65(19) 2_556 . . . ?
C10 B1 C16 C17 -173.88(15) . . . . ?
C10 B1 C16 C17 -59.2(2) 2_556 . . . ?
C10 B1 C16 C21 13.4(2) . . . . ?
C10 B1 C16 C21 128.10(17) 2_556 . . . ?
C10 C11 C12 C13 -1.2(3) . . . . ?
C10 C11 C12 F2 178.11(17) . . . . ?
C11 C10 C15 C14 -1.7(3) . . . . ?
C11 C10 C15 F5 178.43(15) . . . . ?
C11 C12 C13 C14 0.1(3) . . . . ?
C11 C12 C13 F3 178.83(17) . . . . ?
C12 C13 C14 C15 0.1(3) . . . . ?
C12 C13 C14 F4 178.24(16) . . . . ?
C13 C14 C15 C10 0.8(3) . . . . ?
C13 C14 C15 F5 -179.32(16) . . . . ?
C15 C10 C11 C12 1.9(3) . . . . ?
C15 C10 C11 F1 -178.15(15) . . . . ?
C16 B1 C10 C11 57.8(2) . . . . ?
C16 B1 C10 C11 173.58(15) 2_556 . . . ?
C16 B1 C10 C15 -129.97(17) . . . . ?
C16 B1 C10 C15 -14.2(2) 2_556 . . . ?
C16 B1 C16 C17 63.20(14) 2_556 . . . ?
C16 B1 C16 C21 -109.50(19) 2_556 . . . ?
C16 C17 C18 C19 0.9(3) . . . . ?
C16 C17 C18 F7 -179.14(16) . . . . ?
C17 C16 C21 C20 1.7(3) . . . . ?
C17 C16 C21 F10 -177.73(15) . . . . ?
C17 C18 C19 C20 -0.4(3) . . . . ?
C17 C18 C19 F8 179.65(16) . . . . ?
C18 C19 C20 C21 0.7(3) . . . . ?
C18 C19 C20 F9 -179.25(16) . . . . ?
C19 C20 C21 C16 -1.4(3) . . . . ?
C19 C20 C21 F10 178.07(16) . . . . ?
C21 C16 C17 C18 -1.5(3) . . . . ?
C21 C16 C17 F6 178.46(15) . . . . ?
F1 C11 C12 C13 178.88(16) . . . . ?
F1 C11 C12 F2 -1.9(3) . . . . ?
F2 C12 C13 C14 -179.21(17) . . . . ?
F2 C12 C13 F3 -0.5(3) . . . . ?
F3 C13 C14 C15 -178.67(17) . . . . ?
F3 C13 C14 F4 -0.5(3) . . . . ?
F4 C14 C15 C10 -177.31(16) . . . . ?
F4 C14 C15 F5 2.6(2) . . . . ?
F6 C17 C18 C19 -179.05(16) . . . . ?
F6 C17 C18 F7 0.9(2) . . . . ?
F7 C18 C19 C20 179.62(16) . . . . ?
F7 C18 C19 F8 -0.3(3) . . . . ?
F8 C19 C20 C21 -179.39(16) . . . . ?
F8 C19 C20 F9 0.7(3) . . . . ?
F9 C20 C21 C16 178.47(16) . . . . ?
F9 C20 C21 F10 -2.0(2) . . . . ?
