#------------------------------------------------------------------------------
#$Date: 2015-06-07 02:52:13 +0300 (Sun, 07 Jun 2015) $
#$Revision: 138684 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/48/7034884.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_7034884
loop_
_publ_author_name
'Heine, Johanna'
_publ_section_title
;
 A step closer to the binary: the [Bi6I20](2-) anion.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10069
_journal_page_last               10077
_journal_paper_doi               10.1039/c5dt00813a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'Bi3 I11, 2(C24 H30 N2 Na O6), C2 H3 N'
_chemical_formula_sum            'C50 H63 Bi3 I11 N5 Na2 O12'
_chemical_formula_weight         2994.87
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2015-03-19
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-04-02 deposited with the CCDC.
2015-04-29 downloaded from the CCDC.
;
_cell_angle_alpha                100.800(6)
_cell_angle_beta                 101.549(6)
_cell_angle_gamma                109.797(4)
_cell_formula_units_Z            2
_cell_length_a                   14.0239(7)
_cell_length_b                   14.4683(7)
_cell_length_c                   21.9043(15)
_cell_measurement_reflns_used    1922
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.11
_cell_measurement_theta_min      1.59
_cell_volume                     3937.0(4)
_computing_data_collection       'STOE X-AREA'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (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 0.998
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Stoe IPDS-II'
_diffrn_measurement_method       'area detetor, ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1308
_diffrn_reflns_av_unetI/netI     0.1171
_diffrn_reflns_laue_measured_fraction_full 0.998
_diffrn_reflns_laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            46317
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.804
_diffrn_reflns_theta_min         1.557
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    11.063
_exptl_absorpt_correction_T_max  0.0582
_exptl_absorpt_correction_T_min  0.0119
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]'
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.526
_exptl_crystal_description       block
_exptl_crystal_F_000             2696
_exptl_crystal_size_max          0.81
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.202
_refine_diff_density_min         -3.315
_refine_diff_density_rms         0.371
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.858
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     753
_refine_ls_number_reflns         16642
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.858
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0469
_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)+(0.0400P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.1013
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9549
_reflns_number_total             16642
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt00813a2.cif
_cod_data_source_block           compound1
_cod_depositor_comments
'Adding full bibliography for 7034884--7034887.cif.'
_cod_database_code               7034884
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B), C24(H24A,H24B), C11(H11A,H11B), C21(H21A,H21B), C33(H33A,
 H33B), C32(H32A,H32B), C14(H14A,H14B), C22(H22A,H22B), C3(H3A,H3B), C1(H1A,
 H1B), C23(H23A,H23B), C13(H13A,H13B), C12(H12A,H12B), C2(H2A,H2B), C4(H4A,H4B),
  C31(H31A,H31B)
2.b Aromatic/amide H refined with riding coordinates:
 C29(H29), C39(H39), C18(H18), C36(H36), C37(H37), C9(H9), C16(H16), C26(H26),
 C8(H8), C38(H38), C17(H17), C19(H19), C7(H7), C28(H28), C27(H27), C6(H6)
2.c Idealised Me refined as rotating group:
 C48(H48A,H48B,H48C), C46(H46A,H46B,H46C), C42(H42A,H42B,H42C), C50(H50A,H50B,
 H50C), C44(H44A,H44B,H44C)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
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
Bi1 Bi 0.41622(3) 0.35141(3) 0.81273(2) 0.03593(10) Uani 1 1 d .
Bi3 Bi 0.88308(4) 0.54169(3) 1.22692(2) 0.03811(11) Uani 1 1 d .
Bi2 Bi 0.64777(3) 0.44748(3) 1.01690(2) 0.03444(10) Uani 1 1 d .
I6 I 0.82315(6) 0.46832(5) 0.96516(4) 0.04347(18) Uani 1 1 d .
I1 I 0.33932(6) 0.46363(5) 0.72844(4) 0.04200(18) Uani 1 1 d .
I11 I 0.89987(7) 0.42387(5) 1.31809(4) 0.04535(18) Uani 1 1 d .
I3 I 0.59602(7) 0.36704(6) 0.76375(4) 0.0490(2) Uani 1 1 d .
I5 I 0.49961(6) 0.24559(5) 0.91982(4) 0.04090(17) Uani 1 1 d .
I7 I 0.78516(6) 0.66121(5) 1.12294(4) 0.03677(16) Uani 1 1 d .
I4 I 0.56121(6) 0.56704(5) 0.92524(4) 0.03565(16) Uani 1 1 d .
I8 I 0.69916(6) 0.33757(5) 1.11331(4) 0.04162(18) Uani 1 1 d .
I9 I 1.03710(6) 0.50571(5) 1.16792(4) 0.04367(18) Uani 1 1 d .
I2 I 0.28038(7) 0.15229(5) 0.72246(4) 0.04311(18) Uani 1 1 d .
I10 I 1.03732(8) 0.73320(5) 1.31895(4) 0.0533(2) Uani 1 1 d .
Na2 Na 0.7810(4) 0.9981(3) 0.9048(2) 0.0423(10) Uani 1 1 d .
Na1 Na 0.7649(4) 0.6381(3) 0.5520(2) 0.0437(10) Uani 1 1 d .
O7 O 0.9067(6) 1.1431(5) 1.0134(4) 0.0386(17) Uani 1 1 d .
O11 O 0.7404(6) 0.8065(5) 0.8912(4) 0.0379(17) Uani 1 1 d .
O9 O 0.6713(6) 1.0375(5) 0.7988(4) 0.0404(18) Uani 1 1 d .
O12 O 0.8492(6) 0.9534(5) 1.0073(4) 0.0395(18) Uani 1 1 d .
O5 O 0.8535(7) 0.6617(5) 0.6687(4) 0.0439(19) Uani 1 1 d .
O6 O 0.9462(7) 0.8191(5) 0.6200(4) 0.0446(19) Uani 1 1 d .
O8 O 0.8315(7) 1.1820(5) 0.9005(4) 0.0446(19) Uani 1 1 d .
O2 O 0.6633(6) 0.6349(5) 0.4422(4) 0.0439(19) Uani 1 1 d .
O4 O 0.7110(6) 0.4745(5) 0.5974(4) 0.0407(18) Uani 1 1 d .
O1 O 0.8465(7) 0.8064(5) 0.5046(4) 0.0456(19) Uani 1 1 d .
O3 O 0.6151(7) 0.4614(6) 0.4810(4) 0.046(2) Uani 1 1 d .
O10 O 0.6304(7) 0.8485(5) 0.7897(4) 0.046(2) Uani 1 1 d .
C34 C 0.8212(9) 0.8459(7) 1.0022(6) 0.039(3) Uani 1 1 d .
H34A H 0.7499 0.8151 1.0077 0.047 Uiso 1 1 calc R
H34B H 0.8727 0.8364 1.0360 0.047 Uiso 1 1 calc R
C40 C 0.8772(9) 1.1176(8) 1.0662(5) 0.036(2) Uani 1 1 d .
C24 C 0.6972(10) 1.1445(7) 0.8072(6) 0.044(3) Uani 1 1 d .
H24A H 0.6574 1.1686 0.8346 0.053 Uiso 1 1 calc R
H24B H 0.6786 1.1579 0.7647 0.053 Uiso 1 1 calc R
C29 C 0.4427(10) 0.7993(8) 0.7415(6) 0.043(3) Uani 1 1 d .
H29 H 0.4278 0.7293 0.7389 0.052 Uiso 1 1 calc R
N1 N 0.8977(9) 0.5911(7) 0.5164(6) 0.053(3) Uani 1 1 d .
C39 C 0.8750(9) 1.1845(8) 1.1187(6) 0.041(3) Uani 1 1 d .
H39 H 0.8999 1.2557 1.1224 0.049 Uiso 1 1 calc R
N2 N 0.6812(9) 0.7444(8) 0.6027(6) 0.058(3) Uani 1 1 d .
C11 C 0.7706(10) 0.4872(8) 0.6602(6) 0.043(3) Uani 1 1 d .
H11A H 0.8372 0.4782 0.6590 0.051 Uiso 1 1 calc R
H11B H 0.7302 0.4362 0.6797 0.051 Uiso 1 1 calc R
N3 N 0.9079(9) 0.9975(7) 0.8435(6) 0.055(3) Uani 1 1 d .
C18 C 1.1199(12) 0.9259(8) 0.4977(7) 0.054(3) Uani 1 1 d .
H18 H 1.1581 0.9505 0.4688 0.065 Uiso 1 1 calc R
C35 C 0.8433(9) 1.0120(7) 1.0629(6) 0.037(2) Uani 1 1 d .
C21 C 0.9282(9) 1.2468(7) 1.0111(6) 0.042(3) Uani 1 1 d .
H21A H 0.9960 1.2940 1.0434 0.050 Uiso 1 1 calc R
H21B H 0.8711 1.2675 1.0206 0.050 Uiso 1 1 calc R
C36 C 0.8073(9) 0.9772(8) 1.1114(6) 0.039(2) Uani 1 1 d .
H36 H 0.7837 0.9063 1.1086 0.047 Uiso 1 1 calc R
C25 C 0.5668(10) 0.9746(8) 0.7721(6) 0.042(3) Uani 1 1 d .
N5 N 0.3859(10) 0.0466(8) 0.4864(7) 0.059(3) Uani 1 1 d .
C33 C 0.8231(9) 0.7978(7) 0.9370(6) 0.041(3) Uani 1 1 d .
H33A H 0.8924 0.8331 0.9301 0.049 Uiso 1 1 calc R
H33B H 0.8112 0.7250 0.9321 0.049 Uiso 1 1 calc R
C37 C 0.8055(10) 1.0449(9) 1.1643(6) 0.046(3) Uani 1 1 d .
H37 H 0.7835 1.0212 1.1988 0.055 Uiso 1 1 calc R
C32 C 0.7147(10) 0.7461(8) 0.8280(6) 0.043(3) Uani 1 1 d .
H32A H 0.7077 0.6757 0.8280 0.051 Uiso 1 1 calc R
H32B H 0.7705 0.7749 0.8074 0.051 Uiso 1 1 calc R
C14 C 0.9959(10) 0.8108(8) 0.6784(6) 0.043(3) Uani 1 1 d .
H14A H 1.0448 0.8794 0.7069 0.051 Uiso 1 1 calc R
H14B H 1.0377 0.7688 0.6712 0.051 Uiso 1 1 calc R
C5 C 0.6326(10) 0.3758(8) 0.4887(7) 0.049(3) Uani 1 1 d .
C47 C 0.5391(11) 0.9722(8) 0.9244(6) 0.044(3) Uani 1 1 d .
N4 N 0.6275(10) 0.9893(8) 0.9377(6) 0.057(3) Uani 1 1 d .
C10 C 0.6848(9) 0.3837(8) 0.5509(6) 0.041(3) Uani 1 1 d .
C20 C 0.9543(10) 0.8497(8) 0.5178(6) 0.044(3) Uani 1 1 d .
C43 C 0.6894(10) 0.8234(9) 0.6261(6) 0.049(3) Uani 1 1 d .
C22 C 0.9339(10) 1.2492(8) 0.9444(7) 0.047(3) Uani 1 1 d .
H22A H 0.9516 1.3197 0.9403 0.057 Uiso 1 1 calc R
H22B H 0.9891 1.2258 0.9343 0.057 Uiso 1 1 calc R
C3 C 0.5589(10) 0.5631(8) 0.4227(6) 0.045(3) Uani 1 1 d .
H3A H 0.5209 0.5655 0.3801 0.054 Uiso 1 1 calc R
H3B H 0.5217 0.5783 0.4547 0.054 Uiso 1 1 calc R
C9 C 0.7076(11) 0.3011(9) 0.5662(7) 0.053(3) Uani 1 1 d .
H9 H 0.7415 0.3053 0.6093 0.064 Uiso 1 1 calc R
C16 C 1.1185(10) 0.8965(8) 0.6012(6) 0.043(3) Uani 1 1 d .
H16 H 1.1562 0.9001 0.6433 0.052 Uiso 1 1 calc R
C48 C 0.4267(10) 0.9510(9) 0.9052(7) 0.051(3) Uani 1 1 d .
H48A H 0.3933 0.9015 0.8623 0.077 Uiso 1 1 calc GR
H48B H 0.4168 1.0144 0.9035 0.077 Uiso 1 1 calc GR
H48C H 0.3941 0.9227 0.9368 0.077 Uiso 1 1 calc GR
C26 C 0.4845(10) 1.0028(9) 0.7503(5) 0.042(3) Uani 1 1 d .
H26 H 0.4980 1.0728 0.7536 0.050 Uiso 1 1 calc R
C1 C 0.7884(11) 0.7921(8) 0.4399(6) 0.047(3) Uani 1 1 d .
H1A H 0.8128 0.7536 0.4085 0.056 Uiso 1 1 calc R
H1B H 0.7981 0.8589 0.4313 0.056 Uiso 1 1 calc R
C23 C 0.8116(10) 1.1979(8) 0.8388(6) 0.042(3) Uani 1 1 d .
H23A H 0.8513 1.1706 0.8129 0.050 Uiso 1 1 calc R
H23B H 0.8339 1.2719 0.8426 0.050 Uiso 1 1 calc R
C46 C 1.0063(13) 1.0595(10) 0.7621(8) 0.062(4) Uani 1 1 d .
H46A H 0.9679 1.0140 0.7183 0.092 Uiso 1 1 calc GR
H46B H 1.0780 1.0607 0.7741 0.092 Uiso 1 1 calc GR
H46C H 1.0102 1.1287 0.7631 0.092 Uiso 1 1 calc GR
C30 C 0.5444(10) 0.8693(8) 0.7677(6) 0.041(3) Uani 1 1 d .
C13 C 0.9140(10) 0.7618(8) 0.7099(6) 0.048(3) Uani 1 1 d .
H13A H 0.9480 0.7594 0.7535 0.058 Uiso 1 1 calc R
H13B H 0.8685 0.8007 0.7145 0.058 Uiso 1 1 calc R
C8 C 0.6782(10) 0.2131(8) 0.5153(8) 0.057(4) Uani 1 1 d .
H8 H 0.6930 0.1566 0.5240 0.069 Uiso 1 1 calc R
C41 C 0.9756(11) 0.6143(8) 0.5047(6) 0.046(3) Uani 1 1 d .
C45 C 0.9521(10) 1.0234(8) 0.8070(6) 0.044(3) Uani 1 1 d .
C12 C 0.7944(11) 0.5947(9) 0.6996(6) 0.050(3) Uani 1 1 d .
H12A H 0.7280 0.6044 0.7002 0.060 Uiso 1 1 calc R
H12B H 0.8359 0.6076 0.7448 0.060 Uiso 1 1 calc R
C2 C 0.6721(10) 0.7319(8) 0.4336(6) 0.046(3) Uani 1 1 d .
H2A H 0.6492 0.7682 0.4670 0.055 Uiso 1 1 calc R
H2B H 0.6272 0.7239 0.3903 0.055 Uiso 1 1 calc R
C4 C 0.5618(10) 0.4599(8) 0.4177(6) 0.047(3) Uani 1 1 d .
H4A H 0.4891 0.4067 0.4030 0.056 Uiso 1 1 calc R
H4B H 0.6002 0.4450 0.3864 0.056 Uiso 1 1 calc R
C38 C 0.8357(9) 1.1470(8) 1.1669(6) 0.043(3) Uani 1 1 d .
H38 H 0.8297 1.1925 1.2019 0.052 Uiso 1 1 calc R
C17 C 1.1724(11) 0.9318(8) 0.5578(7) 0.051(3) Uani 1 1 d .
H17 H 1.2475 0.9605 0.5710 0.061 Uiso 1 1 calc R
C15 C 1.0085(10) 0.8559(7) 0.5817(6) 0.041(3) Uani 1 1 d .
C31 C 0.6140(10) 0.7454(8) 0.7924(6) 0.046(3) Uani 1 1 d .
H31A H 0.5896 0.6991 0.7480 0.055 Uiso 1 1 calc R
H31B H 0.5595 0.7209 0.8147 0.055 Uiso 1 1 calc R
C42 C 1.0768(11) 0.6469(9) 0.4917(6) 0.052(3) Uani 1 1 d .
H42A H 1.0718 0.6021 0.4506 0.078 Uiso 1 1 calc GR
H42B H 1.1299 0.6436 0.5269 0.078 Uiso 1 1 calc GR
H42C H 1.0974 0.7174 0.4886 0.078 Uiso 1 1 calc GR
C49 C 0.4370(12) 0.0744(9) 0.5383(8) 0.054(4) Uani 1 1 d .
C19 C 1.0108(10) 0.8843(8) 0.4779(6) 0.044(3) Uani 1 1 d .
H19 H 0.9748 0.8799 0.4352 0.053 Uiso 1 1 calc R
C50 C 0.5044(13) 0.1076(10) 0.6052(7) 0.063(4) Uani 1 1 d .
H50A H 0.5543 0.0737 0.6083 0.095 Uiso 1 1 calc GR
H50B H 0.4604 0.0896 0.6341 0.095 Uiso 1 1 calc GR
H50C H 0.5437 0.1819 0.6179 0.095 Uiso 1 1 calc GR
C7 C 0.6282(12) 0.2070(9) 0.4527(8) 0.060(4) Uani 1 1 d .
H7 H 0.6094 0.1469 0.4188 0.072 Uiso 1 1 calc R
C44 C 0.6999(15) 0.9269(10) 0.6571(8) 0.073(5) Uani 1 1 d .
H44A H 0.6352 0.9362 0.6387 0.109 Uiso 1 1 calc GR
H44B H 0.7603 0.9772 0.6494 0.109 Uiso 1 1 calc GR
H44C H 0.7112 0.9363 0.7038 0.109 Uiso 1 1 calc GR
C28 C 0.3598(11) 0.8288(9) 0.7184(6) 0.052(3) Uani 1 1 d .
H28 H 0.2896 0.7791 0.6997 0.062 Uiso 1 1 calc R
C27 C 0.3810(11) 0.9293(9) 0.7231(6) 0.051(3) Uani 1 1 d .
H27 H 0.3251 0.9498 0.7079 0.062 Uiso 1 1 calc R
C6 C 0.6052(11) 0.2888(9) 0.4393(7) 0.053(3) Uani 1 1 d .
H6 H 0.5707 0.2846 0.3963 0.063 Uiso 1 1 calc R
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'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
Na Na 0.0362 0.0249 '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'
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_3
I1 Bi1 I5 173.44(2) .
I1 Bi1 I7 87.68(2) 2_667
I1 Bi1 I4 90.25(2) .
I3 Bi1 I1 93.83(2) .
I3 Bi1 I5 90.22(2) .
I3 Bi1 I7 177.23(3) 2_667
I3 Bi1 I4 89.49(2) .
I3 Bi1 I2 94.32(3) .
I5 Bi1 I7 88.07(2) 2_667
I5 Bi1 I4 84.62(2) .
I4 Bi1 I7 88.178(19) 2_667
I2 Bi1 I1 93.35(3) .
I2 Bi1 I5 91.48(2) .
I2 Bi1 I7 87.90(2) 2_667
I2 Bi1 I4 174.56(3) .
I11 Bi3 I8 92.02(2) .
I11 Bi3 I10 93.50(3) .
I9 Bi3 I11 96.36(2) .
I9 Bi3 I8 87.96(2) .
I9 Bi3 I10 93.18(3) .
I10 Bi3 I8 174.21(2) .
I6 Bi2 I5 95.71(2) .
I6 Bi2 I7 89.46(2) .
I6 Bi2 I4 176.93(2) 2_667
I6 Bi2 I4 91.95(2) .
I6 Bi2 I8 97.96(2) .
I5 Bi2 I7 174.71(2) .
I5 Bi2 I4 90.04(2) .
I5 Bi2 I4 85.23(2) 2_667
I7 Bi2 I4 89.55(2) 2_667
I7 Bi2 I4 88.66(2) .
I4 Bi2 I4 85.12(2) 2_667
I8 Bi2 I5 90.27(2) .
I8 Bi2 I7 90.13(2) .
I8 Bi2 I4 84.95(2) 2_667
I8 Bi2 I4 170.00(2) .
Bi2 I5 Bi1 94.17(2) .
Bi2 I7 Bi1 92.01(2) 2_667
Bi1 I4 Bi2 90.19(2) 2_667
Bi2 I4 Bi1 90.746(19) .
Bi2 I4 Bi2 94.88(2) 2_667
Bi2 I8 Bi3 96.98(2) .
O7 Na2 O9 123.3(2) .
O7 Na2 O10 174.7(3) .
O11 Na2 O7 122.9(3) .
O11 Na2 O9 113.7(3) .
O11 Na2 O10 59.9(2) .
O9 Na2 O10 53.8(2) .
O12 Na2 O7 58.6(2) .
O12 Na2 O11 64.8(2) .
O12 Na2 O9 169.4(3) .
O12 Na2 O10 123.3(3) .
O8 Na2 O7 63.1(3) .
O8 Na2 O11 169.9(3) .
O8 Na2 O9 61.5(3) .
O8 Na2 O12 121.7(3) .
O8 Na2 O10 114.8(3) .
N3 Na2 O7 100.4(4) .
N3 Na2 O11 86.9(3) .
N3 Na2 O9 85.1(4) .
N3 Na2 O12 105.1(4) .
N3 Na2 O8 83.9(3) .
N3 Na2 O10 84.0(3) .
N4 Na2 O7 91.8(4) .
N4 Na2 O11 93.4(3) .
N4 Na2 O9 81.3(4) .
N4 Na2 O12 88.3(4) .
N4 Na2 O8 94.5(3) .
N4 Na2 O10 83.4(4) .
N4 Na2 N3 165.3(5) .
O5 Na1 O6 61.1(3) .
O5 Na1 O2 170.5(3) .
O5 Na1 O4 62.6(3) .
O5 Na1 O1 115.1(3) .
O5 Na1 O3 120.4(3) .
O2 Na1 O6 116.4(3) .
O2 Na1 O4 121.3(3) .
O2 Na1 O1 62.3(3) .
O2 Na1 O3 63.5(3) .
O4 Na1 O6 122.2(3) .
O4 Na1 O1 172.5(3) .
O1 Na1 O6 54.3(3) .
O3 Na1 O6 171.8(3) .
O3 Na1 O4 58.0(3) .
O3 Na1 O1 124.3(3) .
N1 Na1 O5 92.1(4) .
N1 Na1 O6 80.4(3) .
N1 Na1 O2 96.5(4) .
N1 Na1 O4 89.7(3) .
N1 Na1 O1 83.2(3) .
N1 Na1 O3 91.4(3) .
N1 Na1 N2 160.0(4) .
N2 Na1 O5 81.6(3) .
N2 Na1 O6 79.9(3) .
N2 Na1 O2 89.0(3) .
N2 Na1 O4 103.9(3) .
N2 Na1 O1 82.4(3) .
N2 Na1 O3 108.2(4) .
C40 O7 Na2 110.1(6) .
C40 O7 C21 116.7(8) .
C21 O7 Na2 115.9(6) .
C33 O11 Na2 108.2(6) .
C32 O11 Na2 116.1(6) .
C32 O11 C33 115.1(7) .
C24 O9 Na2 112.3(7) .
C25 O9 Na2 116.7(6) .
C25 O9 C24 116.4(8) .
C34 O12 Na2 116.4(6) .
C35 O12 Na2 113.6(5) .
C35 O12 C34 116.3(8) .
C13 O5 Na1 119.3(7) .
C13 O5 C12 113.3(9) .
C12 O5 Na1 115.9(8) .
C14 O6 Na1 111.0(6) .
C14 O6 C15 117.3(9) .
C15 O6 Na1 113.5(7) .
C22 O8 Na2 112.8(6) .
C23 O8 Na2 116.8(6) .
C23 O8 C22 114.8(9) .
C3 O2 Na1 112.4(7) .
C3 O2 C2 113.4(8) .
C2 O2 Na1 115.3(7) .
C11 O4 Na1 115.9(6) .
C10 O4 Na1 113.1(6) .
C10 O4 C11 117.9(8) .
C20 O1 Na1 116.3(6) .
C20 O1 C1 115.6(9) .
C1 O1 Na1 112.8(6) .
C5 O3 Na1 116.0(8) .
C5 O3 C4 118.3(9) .
C4 O3 Na1 115.7(6) .
C30 O10 Na2 113.9(6) .
C30 O10 C31 118.3(9) .
C31 O10 Na2 112.1(7) .
O12 C34 H34A 110.4 .
O12 C34 H34B 110.4 .
O12 C34 C33 106.6(8) .
H34A C34 H34B 108.6 .
C33 C34 H34A 110.4 .
C33 C34 H34B 110.4 .
O7 C40 C35 115.2(9) .
C39 C40 O7 125.4(9) .
C39 C40 C35 119.4(10) .
O9 C24 H24A 110.2 .
O9 C24 H24B 110.2 .
O9 C24 C23 107.5(9) .
H24A C24 H24B 108.5 .
C23 C24 H24A 110.2 .
C23 C24 H24B 110.2 .
C30 C29 H29 119.3 .
C30 C29 C28 121.3(10) .
C28 C29 H29 119.3 .
C41 N1 Na1 149.4(9) .
C40 C39 H39 120.3 .
C40 C39 C38 119.4(10) .
C38 C39 H39 120.3 .
C43 N2 Na1 146.4(10) .
O4 C11 H11A 110.3 .
O4 C11 H11B 110.3 .
O4 C11 C12 107.1(9) .
H11A C11 H11B 108.6 .
C12 C11 H11A 110.3 .
C12 C11 H11B 110.3 .
C45 N3 Na2 153.1(9) .
C17 C18 H18 120.0 .
C17 C18 C19 120.1(12) .
C19 C18 H18 120.0 .
O12 C35 C40 113.2(9) .
C36 C35 O12 126.4(9) .
C36 C35 C40 120.3(9) .
O7 C21 H21A 110.4 .
O7 C21 H21B 110.4 .
O7 C21 C22 106.4(8) .
H21A C21 H21B 108.6 .
C22 C21 H21A 110.4 .
C22 C21 H21B 110.4 .
C35 C36 H36 119.9 .
C35 C36 C37 120.1(10) .
C37 C36 H36 119.9 .
O9 C25 C26 127.0(10) .
O9 C25 C30 114.2(9) .
C26 C25 C30 118.8(11) .
O11 C33 C34 107.0(8) .
O11 C33 H33A 110.3 .
O11 C33 H33B 110.3 .
C34 C33 H33A 110.3 .
C34 C33 H33B 110.3 .
H33A C33 H33B 108.6 .
C36 C37 H37 120.1 .
C38 C37 C36 119.7(11) .
C38 C37 H37 120.1 .
O11 C32 H32A 110.3 .
O11 C32 H32B 110.3 .
O11 C32 C31 107.1(8) .
H32A C32 H32B 108.5 .
C31 C32 H32A 110.3 .
C31 C32 H32B 110.3 .
O6 C14 H14A 109.9 .
O6 C14 H14B 109.9 .
O6 C14 C13 109.0(10) .
H14A C14 H14B 108.3 .
C13 C14 H14A 109.9 .
C13 C14 H14B 109.9 .
O3 C5 C10 114.6(10) .
O3 C5 C6 124.8(13) .
C10 C5 C6 120.6(11) .
N4 C47 C48 177.9(14) .
C47 N4 Na2 149.5(11) .
O4 C10 C9 122.3(11) .
C5 C10 O4 116.8(9) .
C5 C10 C9 120.8(10) .
O1 C20 C15 113.2(10) .
C19 C20 O1 127.6(12) .
C19 C20 C15 119.2(12) .
N2 C43 C44 179.7(16) .
O8 C22 C21 107.2(9) .
O8 C22 H22A 110.3 .
O8 C22 H22B 110.3 .
C21 C22 H22A 110.3 .
C21 C22 H22B 110.3 .
H22A C22 H22B 108.5 .
O2 C3 H3A 110.1 .
O2 C3 H3B 110.1 .
O2 C3 C4 108.0(9) .
H3A C3 H3B 108.4 .
C4 C3 H3A 110.1 .
C4 C3 H3B 110.1 .
C10 C9 H9 121.2 .
C8 C9 C10 117.6(14) .
C8 C9 H9 121.2 .
C17 C16 H16 120.6 .
C15 C16 H16 120.6 .
C15 C16 C17 118.8(12) .
C47 C48 H48A 109.5 .
C47 C48 H48B 109.5 .
C47 C48 H48C 109.5 .
H48A C48 H48B 109.5 .
H48A C48 H48C 109.5 .
H48B C48 H48C 109.5 .
C25 C26 H26 119.7 .
C25 C26 C27 120.6(10) .
C27 C26 H26 119.7 .
O1 C1 H1A 110.4 .
O1 C1 H1B 110.4 .
O1 C1 C2 106.8(10) .
H1A C1 H1B 108.6 .
C2 C1 H1A 110.4 .
C2 C1 H1B 110.4 .
O8 C23 C24 107.4(9) .
O8 C23 H23A 110.2 .
O8 C23 H23B 110.2 .
C24 C23 H23A 110.2 .
C24 C23 H23B 110.2 .
H23A C23 H23B 108.5 .
H46A C46 H46B 109.5 .
H46A C46 H46C 109.5 .
H46B C46 H46C 109.5 .
C45 C46 H46A 109.5 .
C45 C46 H46B 109.5 .
C45 C46 H46C 109.5 .
O10 C30 C29 125.9(9) .
O10 C30 C25 114.7(10) .
C29 C30 C25 119.4(11) .
O5 C13 C14 106.0(9) .
O5 C13 H13A 110.5 .
O5 C13 H13B 110.5 .
C14 C13 H13A 110.5 .
C14 C13 H13B 110.5 .
H13A C13 H13B 108.7 .
C9 C8 H8 119.5 .
C7 C8 C9 121.0(12) .
C7 C8 H8 119.5 .
N1 C41 C42 178.0(14) .
N3 C45 C46 177.5(11) .
O5 C12 C11 106.1(9) .
O5 C12 H12A 110.5 .
O5 C12 H12B 110.5 .
C11 C12 H12A 110.5 .
C11 C12 H12B 110.5 .
H12A C12 H12B 108.7 .
O2 C2 C1 107.1(9) .
O2 C2 H2A 110.3 .
O2 C2 H2B 110.3 .
C1 C2 H2A 110.3 .
C1 C2 H2B 110.3 .
H2A C2 H2B 108.5 .
O3 C4 C3 106.9(9) .
O3 C4 H4A 110.3 .
O3 C4 H4B 110.3 .
C3 C4 H4A 110.3 .
C3 C4 H4B 110.3 .
H4A C4 H4B 108.6 .
C39 C38 H38 119.5 .
C37 C38 C39 121.0(10) .
C37 C38 H38 119.5 .
C18 C17 C16 121.2(13) .
C18 C17 H17 119.4 .
C16 C17 H17 119.4 .
O6 C15 C20 116.3(11) .
O6 C15 C16 124.5(11) .
C16 C15 C20 119.2(11) .
O10 C31 C32 108.1(9) .
O10 C31 H31A 110.1 .
O10 C31 H31B 110.1 .
C32 C31 H31A 110.1 .
C32 C31 H31B 110.1 .
H31A C31 H31B 108.4 .
C41 C42 H42A 109.5 .
C41 C42 H42B 109.5 .
C41 C42 H42C 109.5 .
H42A C42 H42B 109.5 .
H42A C42 H42C 109.5 .
H42B C42 H42C 109.5 .
N5 C49 C50 178.1(13) .
C18 C19 H19 119.3 .
C20 C19 C18 121.5(12) .
C20 C19 H19 119.3 .
C49 C50 H50A 109.5 .
C49 C50 H50B 109.5 .
C49 C50 H50C 109.5 .
H50A C50 H50B 109.5 .
H50A C50 H50C 109.5 .
H50B C50 H50C 109.5 .
C8 C7 H7 119.9 .
C8 C7 C6 120.1(12) .
C6 C7 H7 119.9 .
C43 C44 H44A 109.5 .
C43 C44 H44B 109.5 .
C43 C44 H44C 109.5 .
H44A C44 H44B 109.5 .
H44A C44 H44C 109.5 .
H44B C44 H44C 109.5 .
C29 C28 H28 120.3 .
C27 C28 C29 119.3(13) .
C27 C28 H28 120.3 .
C26 C27 H27 119.7 .
C28 C27 C26 120.6(11) .
C28 C27 H27 119.7 .
C5 C6 C7 119.8(14) .
C5 C6 H6 120.1 .
C7 C6 H6 120.1 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Bi1 I1 2.9531(8) .
Bi1 I3 2.8893(9) .
Bi1 I5 3.2670(9) .
Bi1 I7 3.3669(8) 2_667
Bi1 I4 3.2797(9) .
Bi1 I2 2.9116(9) .
Bi3 I11 2.8824(9) .
Bi3 I8 3.3291(10) .
Bi3 I9 2.8695(8) .
Bi3 I10 2.9190(10) .
Bi2 I6 2.8577(8) .
Bi2 I5 3.0270(9) .
Bi2 I7 3.1860(9) .
Bi2 I4 3.2007(8) .
Bi2 I4 3.3778(8) 2_667
Bi2 I8 2.9888(9) .
I7 Bi1 3.3669(8) 2_667
I4 Bi2 3.3777(8) 2_667
Na2 O7 2.666(9) .
Na2 O11 2.579(7) .
Na2 O9 2.782(9) .
Na2 O12 2.545(9) .
Na2 O8 2.536(8) .
Na2 O10 2.868(10) .
Na2 N3 2.436(11) .
Na2 N4 2.374(11) .
Na1 O5 2.512(9) .
Na1 O6 2.837(9) .
Na1 O2 2.521(9) .
Na1 O4 2.673(8) .
Na1 O1 2.802(9) .
Na1 O3 2.633(10) .
Na1 N1 2.403(10) .
Na1 N2 2.466(10) .
O7 C40 1.376(13) .
O7 C21 1.440(11) .
O11 C33 1.430(14) .
O11 C32 1.395(13) .
O9 C24 1.430(11) .
O9 C25 1.369(14) .
O12 C34 1.445(11) .
O12 C35 1.383(12) .
O5 C13 1.416(14) .
O5 C12 1.418(14) .
O6 C14 1.376(14) .
O6 C15 1.378(14) .
O8 C22 1.444(15) .
O8 C23 1.402(14) .
O2 C3 1.398(14) .
O2 C2 1.418(12) .
O4 C11 1.402(14) .
O4 C10 1.385(13) .
O1 C20 1.370(15) .
O1 C1 1.424(15) .
O3 C5 1.374(13) .
O3 C4 1.430(15) .
O10 C30 1.359(14) .
O10 C31 1.445(12) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C34 C33 1.477(16) .
C40 C39 1.371(15) .
C40 C35 1.421(14) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C24 C23 1.471(17) .
C29 H29 0.9500 .
C29 C30 1.366(17) .
C29 C28 1.404(17) .
N1 C41 1.127(15) .
C39 H39 0.9500 .
C39 C38 1.398(16) .
N2 C43 1.118(14) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C11 C12 1.518(15) .
N3 C45 1.149(15) .
C18 H18 0.9500 .
C18 C17 1.347(19) .
C18 C19 1.380(18) .
C35 C36 1.370(15) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C21 C22 1.487(16) .
C36 H36 0.9500 .
C36 C37 1.382(16) .
C25 C26 1.378(16) .
C25 C30 1.427(14) .
N5 C49 1.129(18) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C37 H37 0.9500 .
C37 C38 1.378(15) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C32 C31 1.465(17) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C14 C13 1.500(17) .
C5 C10 1.375(18) .
C5 C6 1.378(17) .
C47 N4 1.142(16) .
C47 C48 1.455(17) .
C10 C9 1.417(15) .
C20 C15 1.423(17) .
C20 C19 1.348(16) .
C43 C44 1.467(16) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C3 C4 1.491(14) .
C9 H9 0.9500 .
C9 C8 1.401(18) .
C16 H16 0.9500 .
C16 C17 1.393(17) .
C16 C15 1.391(17) .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C26 H26 0.9500 .
C26 C27 1.401(18) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C1 C2 1.529(18) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C46 C45 1.428(17) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C8 H8 0.9500 .
C8 C7 1.38(2) .
C41 C42 1.440(18) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C38 H38 0.9500 .
C17 H17 0.9500 .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C49 C50 1.46(2) .
C19 H19 0.9500 .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C7 H7 0.9500 .
C7 C6 1.394(17) .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C28 H28 0.9500 .
C28 C27 1.361(16) .
C27 H27 0.9500 .
C6 H6 0.9500 .
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
Na2 O7 C40 C39 -140.3(10)
Na2 O7 C40 C35 37.4(10)
Na2 O7 C21 C22 -35.3(10)
Na2 O11 C33 C34 61.8(8)
Na2 O11 C32 C31 -65.7(10)
Na2 O9 C24 C23 39.5(10)
Na2 O9 C25 C26 138.9(10)
Na2 O9 C25 C30 -40.7(11)
Na2 O12 C34 C33 36.4(10)
Na2 O12 C35 C40 -43.8(10)
Na2 O12 C35 C36 134.9(10)
Na2 O8 C22 C21 -61.6(8)
Na2 O8 C23 C24 59.7(9)
Na2 O10 C30 C29 -141.7(10)
Na2 O10 C30 C25 39.7(11)
Na2 O10 C31 C32 -34.4(10)
Na1 O5 C13 C14 -56.4(10)
Na1 O5 C12 C11 58.3(10)
Na1 O6 C14 C13 -42.7(9)
Na1 O6 C15 C20 39.4(9)
Na1 O6 C15 C16 -139.8(8)
Na1 O2 C3 C4 -61.6(10)
Na1 O2 C2 C1 62.9(10)
Na1 O4 C11 C12 37.4(10)
Na1 O4 C10 C5 -35.9(12)
Na1 O4 C10 C9 145.8(9)
Na1 O1 C20 C15 -40.3(9)
Na1 O1 C20 C19 139.1(9)
Na1 O1 C1 C2 36.1(8)
Na1 O3 C5 C10 35.5(12)
Na1 O3 C5 C6 -142.0(11)
Na1 O3 C4 C3 -32.7(10)
O7 C40 C39 C38 175.2(10)
O7 C40 C35 O12 1.9(13)
O7 C40 C35 C36 -176.9(10)
O7 C21 C22 O8 62.3(10)
O11 C32 C31 O10 64.0(11)
O9 C24 C23 O8 -64.0(11)
O9 C25 C26 C27 179.3(11)
O9 C25 C30 O10 -1.0(14)
O9 C25 C30 C29 -179.7(10)
O12 C34 C33 O11 -65.4(10)
O12 C35 C36 C37 -179.7(11)
O6 C14 C13 O5 64.2(11)
O2 C3 C4 O3 61.3(11)
O4 C11 C12 O5 -60.9(12)
O4 C10 C9 C8 -179.6(10)
O1 C20 C15 O6 -0.5(11)
O1 C20 C15 C16 178.8(8)
O1 C20 C19 C18 -179.7(9)
O1 C1 C2 O2 -63.9(10)
O3 C5 C10 O4 1.2(15)
O3 C5 C10 C9 179.5(10)
O3 C5 C6 C7 179.1(11)
C34 O12 C35 C40 176.9(9)
C34 O12 C35 C36 -4.4(16)
C40 O7 C21 C22 -167.5(9)
C40 C39 C38 C37 4.1(18)
C40 C35 C36 C37 -1.0(17)
C24 O9 C25 C26 2.5(16)
C24 O9 C25 C30 -177.1(9)
C29 C28 C27 C26 0.4(18)
C39 C40 C35 O12 179.7(10)
C39 C40 C35 C36 0.9(16)
C11 O4 C10 C5 -175.7(10)
C11 O4 C10 C9 6.0(15)
C35 O12 C34 C33 174.5(9)
C35 C40 C39 C38 -2.4(17)
C35 C36 C37 C38 2.7(18)
C21 O7 C40 C39 -5.5(15)
C21 O7 C40 C35 172.2(9)
C36 C37 C38 C39 -4.3(18)
C25 O9 C24 C23 177.8(9)
C25 C26 C27 C28 0.6(18)
C33 O11 C32 C31 166.4(9)
C32 O11 C33 C34 -166.5(8)
C14 O6 C15 C20 171.0(8)
C14 O6 C15 C16 -8.2(13)
C5 O3 C4 C3 -176.9(9)
C5 C10 C9 C8 2.2(17)
C10 O4 C11 C12 176.1(9)
C10 C5 C6 C7 1.6(19)
C10 C9 C8 C7 -0.5(18)
C20 O1 C1 C2 173.3(7)
C22 O8 C23 C24 -165.0(7)
C3 O2 C2 C1 -165.6(9)
C9 C8 C7 C6 -0.6(19)
C26 C25 C30 O10 179.4(10)
C26 C25 C30 C29 0.6(16)
C1 O1 C20 C15 -176.0(8)
C1 O1 C20 C19 3.4(14)
C23 O8 C22 C21 161.2(8)
C30 O10 C31 C32 -170.1(9)
C30 C29 C28 C27 -1.0(18)
C30 C25 C26 C27 -1.2(16)
C13 O5 C12 C11 -158.5(10)
C8 C7 C6 C5 0.0(19)
C12 O5 C13 C14 161.8(9)
C2 O2 C3 C4 165.5(9)
C4 O3 C5 C10 179.6(10)
C4 O3 C5 C6 2.0(17)
C17 C18 C19 C20 0.7(15)
C17 C16 C15 O6 -179.6(9)
C17 C16 C15 C20 1.2(14)
C15 O6 C14 C13 -175.5(8)
C15 C20 C19 C18 -0.3(15)
C15 C16 C17 C18 -0.9(15)
C31 O10 C30 C29 -6.7(16)
C31 O10 C30 C25 174.6(9)
C19 C18 C17 C16 -0.1(15)
C19 C20 C15 O6 -179.9(8)
C19 C20 C15 C16 -0.7(14)
C28 C29 C30 O10 -178.2(11)
C28 C29 C30 C25 0.4(17)
C6 C5 C10 O4 178.9(10)
C6 C5 C10 C9 -2.8(18)
