#------------------------------------------------------------------------------
#$Date: 2019-11-10 07:15:16 +0200 (Sun, 10 Nov 2019) $
#$Revision: 225817 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/56/4515684.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_4515684
loop_
_publ_author_name
'Nicholls, Leo D. M.'
'Marx, Maximilian'
'Hartung, Thierry'
'González-Fernández, Elisa'
'Golz, Christopher'
'Alcarazo, Manuel'
_publ_section_title
;
 TADDOL-Derived Cationic Phosphonites: Toward an Effective
 Enantioselective Synthesis of [6]Helicenes via Au-Catalyzed Alkyne
 Hydroarylation
;
_journal_issue                   7
_journal_name_full               'ACS Catalysis'
_journal_page_first              6079
_journal_paper_doi               10.1021/acscatal.8b01374
_journal_volume                  8
_journal_year                    2018
_chemical_absolute_configuration ad
_chemical_formula_moiety
'8(F1.5 Sb0.25), C H2 Cl2, 2(C57 H53 F12 N3 O4 P)'
_chemical_formula_sum            'C115 H108 Cl2 F36 N6 O8 P2 Sb2'
_chemical_formula_weight         2762.41
_space_group_crystal_system      tetragonal
_space_group_IT_number           90
_space_group_name_Hall           'P 4ab 2ab'
_space_group_name_H-M_alt        'P 4 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-04-04
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.1560(8)
_cell_length_b                   23.1560(8)
_cell_length_c                   45.3164(15)
_cell_measurement_reflns_used    9705
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.503
_cell_measurement_theta_min      2.384
_cell_volume                     24298.7(14)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      99.98
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0383
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       64
_diffrn_reflns_limit_l_min       -64
_diffrn_reflns_number            180867
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.599
_diffrn_reflns_theta_min         2.162
_exptl_absorpt_coefficient_mu    0.627
_exptl_absorpt_correction_T_max  0.4330
_exptl_absorpt_correction_T_min  0.3928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0716 before and 0.0559 after correction.
The Ratio of minimum to maximum transmission is 0.9072.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_description       block
_exptl_crystal_F_000             11152
_exptl_crystal_size_max          0.282
_exptl_crystal_size_mid          0.268
_exptl_crystal_size_min          0.247
_refine_diff_density_max         1.951
_refine_diff_density_min         -1.261
_refine_diff_density_rms         0.096
_refine_ls_abs_structure_details
;
 Flack x determined using 12896 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.024(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1671
_refine_ls_number_reflns         37346
_refine_ls_number_restraints     92
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0538
_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)+(0.0590P)²+35.8909P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1398
_refine_ls_wR_factor_ref         0.1455
_reflns_Friedel_coverage         0.838
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                32709
_reflns_number_total             37346
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs8b01374_si_006.cif
_cod_data_source_block           mo_0260_cg_0m_sq
_cod_original_cell_volume        24298.7(19)
_cod_database_code               4515684
_shelx_shelxl_version_number     2016/6
_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   0.861
_shelx_estimated_absorpt_t_min   0.843
_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. Restrained distances
 F39B-C207
 1.41 with sigma of 0.02
 F38B-C207 = F37B-C207
 1.41 with sigma of 0.02
 C107-F37A
 1.41 with sigma of 0.02
 F38A-C107 = F39A-C107
 1.41 with sigma of 0.02
 F29B-F30B
 2.14 with sigma of 0.02
 F29B-C57B
 1.41 with sigma of 0.02
 F30B-C57B
 1.41 with sigma of 0.02
 F30A-C57A
 1.41 with sigma of 0.02
 F28A-C57A
 1.41 with sigma of 0.02
 F30A-F28A
 2.14 with sigma of 0.02
 F30B-F28B
 2.14 with sigma of 0.02
 F28B-F29B
 2.14 with sigma of 0.02
 F28B-C57B
 1.41 with sigma of 0.02
 F29A-C57A
 1.41 with sigma of 0.02
 F30A-F29A
 2.14 with sigma of 0.02
 F28A-F29A
 2.14 with sigma of 0.02
 Cl1-C115 = Cl2-C115
 1.76 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C57A, F29A, F28A, F30A
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 C57B, F28B, F30B, F29B
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 F37A, F38A, F39A, C107
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F37B, F38B, F39B, C207
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(F37B)=Sof(F38B)=Sof(F39B)=Sof(C205)=Sof(H205)=Sof(C204)=Sof(C203)=
 Sof(H203)=Sof(C202)=Sof(H202)=Sof(C201)=Sof(C206)=Sof(H206)=Sof(C207)=1-FVAR(1)
 Sof(F37A)=Sof(F38A)=Sof(F39A)=Sof(C105)=Sof(H105)=Sof(C104)=Sof(C103)=
 Sof(H103)=Sof(C102)=Sof(H102)=Sof(C101)=Sof(C106)=Sof(H106)=Sof(C107)=FVAR(1)
 Sof(F28B)=Sof(F29B)=Sof(F30B)=Sof(C57B)=1-FVAR(2)
 Sof(F28A)=Sof(F29A)=Sof(F30A)=Sof(C57A)=FVAR(2)
5.a Free rotating group:
 Cl2(Cl1,C115)
5.b Ternary CH refined with riding coordinates:
 C21(H21), C25(H25), C26(H26), C78(H78), C82(H82), C83(H83)
5.c Secondary CH2 refined with riding coordinates:
 C115(H11D,H11E)
5.d Aromatic/amide H refined with riding coordinates:
 C5(H5), C7(H7), C14(H14), C16(H16), C29(H29), C30(H30), C32(H32), C33(H33),
 C36(H36), C37(H37), C39(H39), C40(H40), C45(H45), C46(H46), C48(H48), C49(H49),
  C52(H52), C53(H53), C55(H55), C56(H56), C62(H62), C64(H64), C71(H71),
 C73(H73), C86(H86), C87(H87), C89(H89), C90(H90), C93(H93), C94(H94), C96(H96),
  C97(H97), C105(H105), C103(H103), C102(H102), C106(H106), C109(H109),
 C110(H110), C112(H112), C113(H113), C205(H205), C203(H203), C202(H202),
 C206(H206)
5.e Fitted hexagon refined as free rotating group:
 C105(C104,C103,C102,C101,C106), C205(C204,C203,C202,C201,C206)
5.f Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10D,H10E,H10F), C11(H11A,H11B,H11C), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C), C23(H23A,
 H23B,H23C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C66(H66A,H66B,H66C),
 C67(H67A,H67B,H67C), C68(H68A,H68B,H68C), C75(H75A,H75B,H75C), C76(H76A,H76B,
 H76C), C77(H77A,H77B,H77C), C79(H79A,H79B,H79C), C80(H80A,H80B,H80C), C99(H99A,
 H99B,H99C), C100(H10A,H10B,H10C)
;
_olex2_exptl_crystal_mounting_method
'Long axis, measured with large detector distance (70 mm). Minor twinning observed, but could not be resolved due to very small extent of second domain.'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y+1/2, x+1/2, z'
'y+1/2, -x+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'y, x, -z'
'-y, -x, -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
Sb1 Sb 0.500000 0.000000 0.09613(2) 0.03537(15) Uani 1 4 d S T P . .
F1 F 0.500000 0.000000 0.05443(15) 0.0426(14) Uani 1 4 d S T P . .
F2 F 0.41968(15) 0.00930(16) 0.09528(9) 0.0513(10) Uani 1 1 d . . . . .
F3 F 0.500000 0.000000 0.13698(19) 0.086(3) Uani 1 4 d S T P . .
Sb2 Sb 0.500000 0.000000 0.40355(2) 0.03462(14) Uani 1 4 d S T P . .
F4 F 0.500000 0.000000 0.36317(19) 0.097(4) Uani 1 4 d S T P . .
F5 F 0.49734(19) 0.08085(15) 0.40427(9) 0.0532(10) Uani 1 1 d . . . . .
F6 F 0.500000 0.000000 0.44509(15) 0.0423(14) Uani 1 4 d S T P . .
Sb3 Sb 0.15139(2) 0.15139(2) 0.000000 0.03794(12) Uani 1 2 d S T P . .
F7 F 0.11008(16) 0.19579(18) 0.02739(9) 0.0518(10) Uani 1 1 d . . . . .
F8 F 0.21937(15) 0.16553(15) 0.02219(8) 0.0414(8) Uani 1 1 d . . . . .
F9 F 0.1378(2) 0.08477(18) 0.02147(9) 0.0617(12) Uani 1 1 d . . . . .
Sb4 Sb 0.36091(2) 0.36091(2) 0.500000 0.02814(9) Uani 1 2 d S T P . .
F10 F 0.37298(18) 0.42857(14) 0.52182(8) 0.0445(8) Uani 1 1 d . . . . .
F11 F 0.31632(16) 0.40120(15) 0.47208(8) 0.0408(8) Uani 1 1 d . . . . .
F12 F 0.34696(13) 0.29286(13) 0.47797(7) 0.0340(6) Uani 1 1 d . . . . .
Sb5 Sb 0.000000 0.500000 0.17605(2) 0.02315(11) Uani 1 4 d S T P . .
F13 F 0.000000 0.500000 0.13467(12) 0.0372(13) Uani 1 4 d S T P . .
F14 F 0.02053(15) 0.42172(13) 0.17571(7) 0.0363(7) Uani 1 1 d . . . . .
F15 F 0.000000 0.500000 0.21724(12) 0.0407(14) Uani 1 4 d S T P . .
Sb6 Sb 0.000000 0.500000 0.32604(2) 0.01950(10) Uani 1 4 d S T P . .
F16 F 0.000000 0.500000 0.28522(12) 0.0380(13) Uani 1 4 d S T P . .
F17 F 0.07894(13) 0.48155(13) 0.32671(7) 0.0330(6) Uani 1 1 d . . . . .
F18 F 0.000000 0.500000 0.36752(12) 0.0377(13) Uani 1 4 d S T P . .
Cl2 Cl 0.00625(17) 0.30036(17) 0.24916(6) 0.1237(13) Uani 1 1 d D . . . .
Cl1 Cl 0.0862(2) 0.3986(2) 0.25048(10) 0.246(4) Uani 1 1 d DG . . . .
C115 C 0.01359(19) 0.37595(17) 0.2507(2) 0.127(5) Uani 1 1 d DG . . . .
H11D H -0.005344 0.390422 0.268796 0.152 Uiso 1 1 calc R . . . .
H11E H -0.006556 0.393224 0.233528 0.152 Uiso 1 1 calc R . . . .
P1 P 0.24993(6) 0.27563(6) 0.10531(3) 0.0287(2) Uani 1 1 d . . . . .
F19 F 0.4428(3) 0.5528(3) 0.11225(18) 0.118(3) Uani 1 1 d . . . . .
F20 F 0.3723(2) 0.5622(2) 0.08100(16) 0.0919(19) Uani 1 1 d . . . . .
F21 F 0.4441(2) 0.5070(3) 0.07180(18) 0.114(3) Uani 1 1 d . . . . .
F22 F 0.4488(2) 0.3045(3) 0.26643(11) 0.093(2) Uani 1 1 d . . . . .
F23 F 0.3691(2) 0.2716(3) 0.28355(10) 0.0756(15) Uani 1 1 d . . . . .
F24 F 0.4250(3) 0.2160(3) 0.26004(11) 0.103(2) Uani 1 1 d . . . . .
F25 F -0.0593(3) 0.3309(3) 0.0681(2) 0.125(3) Uani 1 1 d . . . . .
F26 F -0.02571(18) 0.41383(19) 0.07274(11) 0.0610(12) Uani 1 1 d . . . . .
F27 F 0.0025(4) 0.3633(4) 0.03787(10) 0.151(4) Uani 1 1 d . . . . .
F28A F 0.0878(6) 0.0047(4) 0.1931(3) 0.109(3) Uani 0.468(13) 1 d D U . A 1
F28B F 0.0664(13) 0.0422(8) 0.2184(4) 0.247(5) Uani 0.532(13) 1 d D U . A 2
F29A F 0.0992(6) 0.0552(5) 0.2326(3) 0.112(3) Uani 0.468(13) 1 d D U . A 1
F29B F -0.0114(13) 0.0768(9) 0.2049(4) 0.255(5) Uani 0.532(13) 1 d D U . A 2
F30A F 0.0178(6) 0.0562(5) 0.2118(4) 0.109(3) Uani 0.468(13) 1 d D U . A 1
F30B F 0.0345(15) 0.0177(8) 0.1758(3) 0.254(5) Uani 0.532(13) 1 d D U . A 2
O1 O 0.29915(16) 0.28421(16) 0.13059(8) 0.0341(8) Uani 1 1 d . . . . .
O2 O 0.20815(15) 0.22885(15) 0.12151(8) 0.0325(8) Uani 1 1 d . . . . .
O3 O 0.22297(18) 0.3876(2) 0.17725(10) 0.0447(10) Uani 1 1 d . . . . .
O4 O 0.14982(19) 0.3013(2) 0.18676(9) 0.0464(11) Uani 1 1 d . . . . .
N1 N 0.31491(19) 0.24248(18) 0.05796(9) 0.0293(8) Uani 1 1 d . . . . .
N2 N 0.34130(19) 0.20096(18) 0.04299(10) 0.0305(9) Uani 1 1 d . . . . .
N3 N 0.33324(18) 0.15435(17) 0.05921(9) 0.0298(9) Uani 1 1 d . . . . .
C1 C 0.2901(2) 0.2231(2) 0.08320(10) 0.0292(10) Uani 1 1 d . . . . .
C2 C 0.3022(2) 0.1645(2) 0.08437(11) 0.0308(10) Uani 1 1 d . . . . .
C3 C 0.2927(3) 0.1197(2) 0.10711(12) 0.0392(13) Uani 1 1 d . . . . .
C4 C 0.3360(3) 0.1104(3) 0.12821(14) 0.0468(15) Uani 1 1 d . . . . .
C5 C 0.3266(5) 0.0671(3) 0.14961(16) 0.065(2) Uani 1 1 d . . . . .
H5 H 0.355277 0.060130 0.164190 0.079 Uiso 1 1 calc R . . . .
C6 C 0.2767(5) 0.0349(3) 0.14972(17) 0.066(2) Uani 1 1 d . . . . .
C7 C 0.2363(4) 0.0446(3) 0.12892(16) 0.065(2) Uani 1 1 d . . . . .
H7 H 0.202281 0.021627 0.129063 0.077 Uiso 1 1 calc R . . . .
C8 C 0.2419(3) 0.0865(3) 0.10743(14) 0.0479(15) Uani 1 1 d . . . . .
C9 C 0.3906(3) 0.1452(3) 0.12728(16) 0.0576(19) Uani 1 1 d . . . . .
H9A H 0.409537 0.143812 0.146608 0.086 Uiso 1 1 calc GR . . . .
H9B H 0.381398 0.185390 0.122339 0.086 Uiso 1 1 calc GR . . . .
H9C H 0.416573 0.129257 0.112273 0.086 Uiso 1 1 calc GR . . . .
C10 C 0.2678(6) -0.0119(4) 0.17348(18) 0.094(4) Uani 1 1 d . . . . .
H10D H 0.230271 -0.006216 0.183037 0.140 Uiso 1 1 calc GR . . . .
H10E H 0.298565 -0.009003 0.188263 0.140 Uiso 1 1 calc GR . . . .
H10F H 0.268956 -0.050115 0.164244 0.140 Uiso 1 1 calc GR . . . .
C11 C 0.1941(4) 0.0967(3) 0.08642(19) 0.061(2) Uani 1 1 d . . . . .
H11A H 0.169868 0.128404 0.093673 0.092 Uiso 1 1 calc GR . . . .
H11B H 0.170779 0.061623 0.084591 0.092 Uiso 1 1 calc GR . . . .
H11C H 0.210023 0.107039 0.067085 0.092 Uiso 1 1 calc GR . . . .
C12 C 0.3219(2) 0.3022(2) 0.04823(13) 0.0347(11) Uani 1 1 d . . . . .
C13 C 0.2751(3) 0.3301(2) 0.03545(12) 0.0360(12) Uani 1 1 d . . . . .
C14 C 0.2847(3) 0.3870(3) 0.02610(15) 0.0445(14) Uani 1 1 d . . . . .
H14 H 0.253817 0.407826 0.017317 0.053 Uiso 1 1 calc R . . . .
C15 C 0.3371(4) 0.4133(3) 0.02923(19) 0.059(2) Uani 1 1 d . . . . .
C16 C 0.3818(3) 0.3833(3) 0.0427(2) 0.0621(19) Uani 1 1 d . . . . .
H16 H 0.417936 0.402041 0.045143 0.075 Uiso 1 1 calc R . . . .
C17 C 0.3758(3) 0.3269(3) 0.05292(18) 0.0481(15) Uani 1 1 d . . . . .
C18 C 0.2165(3) 0.3038(3) 0.03177(12) 0.0394(13) Uani 1 1 d . . . . .
H18A H 0.188182 0.326165 0.043085 0.059 Uiso 1 1 calc GR . . . .
H18B H 0.217110 0.263919 0.038970 0.059 Uiso 1 1 calc GR . . . .
H18C H 0.205811 0.304155 0.010844 0.059 Uiso 1 1 calc GR . . . .
C19 C 0.3460(5) 0.4736(3) 0.0172(2) 0.080(3) Uani 1 1 d . . . . .
H19A H 0.314199 0.483435 0.003856 0.120 Uiso 1 1 calc GR . . . .
H19B H 0.382640 0.475275 0.006438 0.120 Uiso 1 1 calc GR . . . .
H19C H 0.346922 0.501274 0.033595 0.120 Uiso 1 1 calc GR . . . .
C20 C 0.4239(3) 0.2949(3) 0.0682(2) 0.068(2) Uani 1 1 d . . . . .
H20A H 0.438620 0.264440 0.055246 0.102 Uiso 1 1 calc GR . . . .
H20B H 0.409234 0.277580 0.086496 0.102 Uiso 1 1 calc GR . . . .
H20C H 0.455193 0.321881 0.072963 0.102 Uiso 1 1 calc GR . . . .
C21 C 0.3572(3) 0.0981(2) 0.04842(13) 0.0382(12) Uani 1 1 d . . . . .
H21 H 0.362787 0.072302 0.065912 0.046 Uiso 1 1 calc R . . . .
C22 C 0.3138(4) 0.0697(3) 0.02816(18) 0.060(2) Uani 1 1 d . . . . .
H22A H 0.277602 0.063402 0.038866 0.090 Uiso 1 1 calc GR . . . .
H22B H 0.329069 0.032513 0.021362 0.090 Uiso 1 1 calc GR . . . .
H22C H 0.306694 0.094759 0.011128 0.090 Uiso 1 1 calc GR . . . .
C23 C 0.4157(3) 0.1084(3) 0.03462(16) 0.0541(19) Uani 1 1 d . . . . .
H23A H 0.411323 0.132777 0.017090 0.081 Uiso 1 1 calc GR . . . .
H23B H 0.432866 0.071322 0.028914 0.081 Uiso 1 1 calc GR . . . .
H23C H 0.440962 0.127739 0.048888 0.081 Uiso 1 1 calc GR . . . .
C24 C 0.2915(2) 0.3333(2) 0.15075(13) 0.0356(11) Uani 1 1 d . . . . .
C25 C 0.2254(2) 0.3434(2) 0.15580(12) 0.0346(11) Uani 1 1 d . . . . .
H25 H 0.207922 0.357995 0.137061 0.042 Uiso 1 1 calc R . . . .
C26 C 0.1926(2) 0.2878(3) 0.16553(11) 0.0341(11) Uani 1 1 d . . . . .
H26 H 0.221213 0.261555 0.175171 0.041 Uiso 1 1 calc R . . . .
C27 C 0.1620(2) 0.2525(2) 0.14013(12) 0.0322(10) Uani 1 1 d . . . . .
C28 C 0.3214(2) 0.3850(2) 0.13606(13) 0.0359(12) Uani 1 1 d . . . . .
C29 C 0.3811(3) 0.3899(4) 0.13767(18) 0.0582(18) Uani 1 1 d . . . . .
H29 H 0.402722 0.362187 0.148466 0.070 Uiso 1 1 calc R . . . .
C30 C 0.4092(3) 0.4348(4) 0.1237(2) 0.067(2) Uani 1 1 d . . . . .
H30 H 0.450046 0.437239 0.124844 0.080 Uiso 1 1 calc R . . . .
C31 C 0.3790(3) 0.4763(3) 0.1080(2) 0.061(2) Uani 1 1 d . . . . .
C32 C 0.3197(3) 0.4700(3) 0.1052(2) 0.0551(18) Uani 1 1 d . . . . .
H32 H 0.298510 0.496646 0.093549 0.066 Uiso 1 1 calc R . . . .
C33 C 0.2909(3) 0.4250(3) 0.11940(18) 0.0533(18) Uani 1 1 d . . . . .
H33 H 0.250142 0.421623 0.117622 0.064 Uiso 1 1 calc R . . . .
C34 C 0.4089(4) 0.5247(4) 0.0942(3) 0.087(4) Uani 1 1 d . . . . .
C35 C 0.3206(2) 0.3163(3) 0.17963(13) 0.0399(12) Uani 1 1 d . . . . .
C36 C 0.3324(3) 0.2575(3) 0.18565(13) 0.0402(12) Uani 1 1 d . . . . .
H36 H 0.322150 0.228584 0.171753 0.048 Uiso 1 1 calc R . . . .
C37 C 0.3593(3) 0.2422(3) 0.21243(15) 0.0504(16) Uani 1 1 d . . . . .
H37 H 0.367229 0.202929 0.216839 0.061 Uiso 1 1 calc R . . . .
C38 C 0.3740(3) 0.2850(4) 0.23203(15) 0.0541(17) Uani 1 1 d . . . . .
C39 C 0.3632(3) 0.3427(4) 0.22641(17) 0.062(2) Uani 1 1 d . . . . .
H39 H 0.374808 0.371654 0.240052 0.074 Uiso 1 1 calc R . . . .
C40 C 0.3353(3) 0.3575(3) 0.20057(15) 0.0479(15) Uani 1 1 d . . . . .
H40 H 0.325985 0.396789 0.197018 0.057 Uiso 1 1 calc R . . . .
C41 C 0.4034(4) 0.2675(5) 0.26035(17) 0.069(2) Uani 1 1 d . . . . .
C42 C 0.1754(3) 0.4267(3) 0.17459(18) 0.056(2) Uani 1 1 d . . . . .
H42A H 0.169799 0.436734 0.153782 0.084 Uiso 1 1 calc GR . . . .
H42B H 0.183566 0.461817 0.185928 0.084 Uiso 1 1 calc GR . . . .
H42C H 0.140355 0.408362 0.182253 0.084 Uiso 1 1 calc GR . . . .
C43 C 0.1688(4) 0.2894(5) 0.21621(14) 0.084(3) Uani 1 1 d . . . . .
H43A H 0.175282 0.247791 0.218472 0.126 Uiso 1 1 calc GR . . . .
H43B H 0.139292 0.302085 0.230271 0.126 Uiso 1 1 calc GR . . . .
H43C H 0.204952 0.310132 0.220047 0.126 Uiso 1 1 calc GR . . . .
C44 C 0.1194(2) 0.2853(3) 0.12034(12) 0.0337(11) Uani 1 1 d . . . . .
C45 C 0.0865(2) 0.3316(3) 0.13097(14) 0.0383(13) Uani 1 1 d . . . . .
H45 H 0.091839 0.345178 0.150561 0.046 Uiso 1 1 calc R . . . .
C46 C 0.0453(2) 0.3578(3) 0.11237(14) 0.0418(13) Uani 1 1 d . . . . .
H46 H 0.024092 0.390366 0.119109 0.050 Uiso 1 1 calc R . . . .
C47 C 0.0358(2) 0.3364(3) 0.08449(14) 0.0389(12) Uani 1 1 d . . . . .
C48 C 0.0684(2) 0.2903(2) 0.07406(12) 0.0344(11) Uani 1 1 d . . . . .
H48 H 0.062397 0.275968 0.054660 0.041 Uiso 1 1 calc R . . . .
C49 C 0.1096(2) 0.2654(2) 0.09214(12) 0.0331(10) Uani 1 1 d . . . . .
H49 H 0.131738 0.233878 0.084922 0.040 Uiso 1 1 calc R . . . .
C50 C -0.0106(3) 0.3611(3) 0.06554(16) 0.0533(17) Uani 1 1 d . . . . .
C51 C 0.1344(3) 0.2005(3) 0.15455(14) 0.0448(14) Uani 1 1 d . . . . .
C52 C 0.1694(4) 0.1547(3) 0.16341(15) 0.0577(19) Uani 1 1 d . . . . .
H52 H 0.209455 0.154968 0.158930 0.069 Uiso 1 1 calc R . . . .
C53 C 0.1456(5) 0.1087(4) 0.1788(2) 0.080(3) Uani 1 1 d . . . . .
H53 H 0.169394 0.078012 0.185548 0.096 Uiso 1 1 calc R . . . .
C54 C 0.0878(5) 0.1080(4) 0.1841(2) 0.093(4) Uani 1 1 d . . . . .
C55 C 0.0523(5) 0.1528(5) 0.1764(3) 0.109(5) Uani 1 1 d . . . . .
H55 H 0.012597 0.152584 0.181737 0.131 Uiso 1 1 calc R . . . .
C56 C 0.0760(4) 0.1992(4) 0.1605(2) 0.066(2) Uani 1 1 d . . . . .
H56 H 0.051843 0.229661 0.153768 0.080 Uiso 1 1 calc R . . . .
C57A C 0.0735(8) 0.0556(8) 0.2043(5) 0.110(3) Uani 0.468(13) 1 d D U . A 1
C57B C 0.0424(16) 0.0640(12) 0.1926(5) 0.251(5) Uani 0.532(13) 1 d D U . A 2
P2 P 0.23554(5) 0.26487(6) 0.39547(2) 0.0256(2) Uani 1 1 d . . . . .
F31 F -0.03322(17) 0.05560(17) 0.38718(11) 0.0602(11) Uani 1 1 d . . . . .
F32 F 0.0149(2) 0.05641(18) 0.42725(11) 0.0666(13) Uani 1 1 d . . . . .
F33 F -0.04498(19) 0.12484(19) 0.41837(13) 0.0708(14) Uani 1 1 d . . . . .
F34 F 0.2556(3) 0.1439(2) 0.21806(10) 0.0768(15) Uani 1 1 d . . . . .
F35 F 0.3199(4) 0.1000(3) 0.24290(12) 0.134(4) Uani 1 1 d . . . . .
F36 F 0.2346(5) 0.0639(2) 0.23684(14) 0.145(4) Uani 1 1 d . . . . .
F37A F 0.3637(5) 0.4839(7) 0.25631(17) 0.096(5) Uani 0.454(7) 1 d D U . B 1
F37B F 0.4499(7) 0.4620(7) 0.2773(5) 0.049(3) Uani 0.546(7) 1 d D U . B 2
F38A F 0.4102(7) 0.5369(6) 0.2881(3) 0.062(3) Uani 0.454(7) 1 d D U . B 1
F38B F 0.4874(4) 0.4844(6) 0.32381(18) 0.090(4) Uani 0.546(7) 1 d D U . B 2
F39A F 0.4527(11) 0.4501(12) 0.2809(7) 0.082(7) Uani 0.454(7) 1 d D U . B 1
F39B F 0.4265(7) 0.5377(6) 0.3013(3) 0.083(4) Uani 0.546(7) 1 d D U . B 2
F40 F 0.1646(2) 0.5667(2) 0.43636(17) 0.101(2) Uani 1 1 d . . . . .
F41 F 0.08276(16) 0.52888(17) 0.43343(10) 0.0493(9) Uani 1 1 d . . . . .
F42 F 0.1381(4) 0.5009(4) 0.46765(9) 0.133(4) Uani 1 1 d . . . . .
O5 O 0.22848(14) 0.21450(15) 0.37068(8) 0.0290(7) Uani 1 1 d . . . . .
O6 O 0.28012(14) 0.30890(15) 0.37858(7) 0.0273(7) Uani 1 1 d . . . . .
O7 O 0.12159(18) 0.28434(17) 0.32338(9) 0.0370(9) Uani 1 1 d . . . . .
O8 O 0.2004(2) 0.36611(18) 0.31558(8) 0.0390(9) Uani 1 1 d . . . . .
N4 N 0.27111(17) 0.19935(18) 0.44205(9) 0.0262(8) Uani 1 1 d . . . . .
N5 N 0.31250(17) 0.17176(18) 0.45626(9) 0.0278(8) Uani 1 1 d . . . . .
N6 N 0.35881(17) 0.18061(18) 0.43992(9) 0.0273(8) Uani 1 1 d . . . . .
C58 C 0.28974(19) 0.2254(2) 0.41686(10) 0.0265(9) Uani 1 1 d . . . . .
C59 C 0.3484(2) 0.2130(2) 0.41518(11) 0.0271(9) Uani 1 1 d . . . . .
C60 C 0.3918(2) 0.2229(2) 0.39200(11) 0.0301(10) Uani 1 1 d . . . . .
C61 C 0.3998(2) 0.1783(3) 0.37150(11) 0.0322(11) Uani 1 1 d . . . . .
C62 C 0.4417(2) 0.1867(3) 0.34950(12) 0.0407(13) Uani 1 1 d . . . . .
H62 H 0.447068 0.157642 0.334973 0.049 Uiso 1 1 calc R . . . .
C63 C 0.4754(2) 0.2358(3) 0.34830(12) 0.0414(14) Uani 1 1 d . . . . .
C64 C 0.4657(2) 0.2791(3) 0.36900(13) 0.0383(12) Uani 1 1 d . . . . .
H64 H 0.488076 0.313469 0.368010 0.046 Uiso 1 1 calc R . . . .
C65 C 0.4245(2) 0.2738(2) 0.39102(12) 0.0326(10) Uani 1 1 d . . . . .
C66 C 0.3655(3) 0.1235(3) 0.37247(12) 0.0392(12) Uani 1 1 d . . . . .
H66A H 0.378779 0.099706 0.389024 0.059 Uiso 1 1 calc GR . . . .
H66B H 0.370868 0.102264 0.353966 0.059 Uiso 1 1 calc GR . . . .
H66C H 0.324516 0.132648 0.375062 0.059 Uiso 1 1 calc GR . . . .
C67 C 0.5217(3) 0.2428(4) 0.32522(14) 0.0529(17) Uani 1 1 d . . . . .
H67A H 0.521431 0.282575 0.317852 0.079 Uiso 1 1 calc GR . . . .
H67B H 0.514267 0.216133 0.308848 0.079 Uiso 1 1 calc GR . . . .
H67C H 0.559434 0.234187 0.333935 0.079 Uiso 1 1 calc GR . . . .
C68 C 0.4137(3) 0.3227(3) 0.41211(13) 0.0396(12) Uani 1 1 d . . . . .
H68A H 0.448756 0.346235 0.413881 0.059 Uiso 1 1 calc GR . . . .
H68B H 0.403385 0.307144 0.431506 0.059 Uiso 1 1 calc GR . . . .
H68C H 0.382032 0.346702 0.404683 0.059 Uiso 1 1 calc GR . . . .
C69 C 0.21176(19) 0.1906(2) 0.45186(10) 0.0255(9) Uani 1 1 d . . . . .
C70 C 0.1823(2) 0.2362(2) 0.46531(10) 0.0285(9) Uani 1 1 d . . . . .
C71 C 0.1262(2) 0.2249(3) 0.47488(11) 0.0328(11) Uani 1 1 d . . . . .
H71 H 0.104723 0.254748 0.484171 0.039 Uiso 1 1 calc R . . . .
C72 C 0.1011(2) 0.1713(3) 0.47117(14) 0.0404(13) Uani 1 1 d . . . . .
C73 C 0.1316(3) 0.1281(3) 0.45620(13) 0.0423(12) Uani 1 1 d . . . . .
H73 H 0.113302 0.092029 0.452636 0.051 Uiso 1 1 calc R . . . .
C74 C 0.1874(2) 0.1363(2) 0.44648(13) 0.0347(11) Uani 1 1 d . . . . .
C75 C 0.2076(2) 0.2948(3) 0.46931(11) 0.0332(10) Uani 1 1 d . . . . .
H75A H 0.188117 0.322165 0.456180 0.050 Uiso 1 1 calc GR . . . .
H75B H 0.248904 0.293654 0.464553 0.050 Uiso 1 1 calc GR . . . .
H75C H 0.202576 0.307091 0.489843 0.050 Uiso 1 1 calc GR . . . .
C76 C 0.0403(3) 0.1606(4) 0.48193(17) 0.0542(18) Uani 1 1 d . . . . .
H76A H 0.012938 0.168092 0.465883 0.081 Uiso 1 1 calc GR . . . .
H76B H 0.031872 0.186300 0.498547 0.081 Uiso 1 1 calc GR . . . .
H76C H 0.036610 0.120306 0.488345 0.081 Uiso 1 1 calc GR . . . .
C77 C 0.2193(3) 0.0890(3) 0.43028(16) 0.0468(15) Uani 1 1 d . . . . .
H77A H 0.247525 0.071116 0.443568 0.070 Uiso 1 1 calc GR . . . .
H77B H 0.239369 0.105418 0.413195 0.070 Uiso 1 1 calc GR . . . .
H77C H 0.191725 0.059658 0.423571 0.070 Uiso 1 1 calc GR . . . .
C78 C 0.4156(2) 0.1564(2) 0.44995(11) 0.0315(10) Uani 1 1 d . . . . .
H78 H 0.439960 0.149367 0.432097 0.038 Uiso 1 1 calc R . . . .
C79 C 0.4463(2) 0.2003(3) 0.46928(14) 0.0414(13) Uani 1 1 d . . . . .
H79A H 0.452802 0.235832 0.458016 0.062 Uiso 1 1 calc GR . . . .
H79B H 0.483510 0.184503 0.475707 0.062 Uiso 1 1 calc GR . . . .
H79C H 0.422456 0.208881 0.486600 0.062 Uiso 1 1 calc GR . . . .
C80 C 0.4048(3) 0.0986(3) 0.46494(13) 0.0452(13) Uani 1 1 d . . . . .
H80A H 0.381612 0.104563 0.482764 0.068 Uiso 1 1 calc GR . . . .
H80B H 0.441845 0.081000 0.470320 0.068 Uiso 1 1 calc GR . . . .
H80C H 0.384064 0.072947 0.451387 0.068 Uiso 1 1 calc GR . . . .
C81 C 0.1804(2) 0.2195(2) 0.34975(11) 0.0308(10) Uani 1 1 d . . . . .
C82 C 0.1652(2) 0.2851(2) 0.34499(11) 0.0312(10) Uani 1 1 d . . . . .
H82 H 0.148535 0.300704 0.363723 0.037 Uiso 1 1 calc R . . . .
C83 C 0.2185(2) 0.3235(2) 0.33600(11) 0.0306(10) Uani 1 1 d . . . . .
H83 H 0.246611 0.297847 0.325576 0.037 Uiso 1 1 calc R . . . .
C84 C 0.2516(2) 0.3538(2) 0.36145(11) 0.0289(9) Uani 1 1 d . . . . .
C85 C 0.1305(2) 0.1869(2) 0.36320(12) 0.0318(10) Uani 1 1 d . . . . .
C86 C 0.0900(3) 0.2130(2) 0.38246(13) 0.0370(11) Uani 1 1 d . . . . .
H86 H 0.093059 0.253229 0.386182 0.044 Uiso 1 1 calc R . . . .
C87 C 0.0467(3) 0.1827(2) 0.39591(15) 0.0415(13) Uani 1 1 d . . . . .
H87 H 0.020154 0.201869 0.408530 0.050 Uiso 1 1 calc R . . . .
C88 C 0.0418(3) 0.1239(3) 0.39101(17) 0.0454(14) Uani 1 1 d . . . . .
C89 C 0.0818(3) 0.0957(3) 0.37340(19) 0.0577(19) Uani 1 1 d . . . . .
H89 H 0.079826 0.055096 0.370728 0.069 Uiso 1 1 calc R . . . .
C90 C 0.1248(3) 0.1276(3) 0.35974(17) 0.0510(15) Uani 1 1 d . . . . .
H90 H 0.151545 0.108025 0.347427 0.061 Uiso 1 1 calc R . . . .
C91 C -0.0051(3) 0.0897(3) 0.40600(18) 0.0560(18) Uani 1 1 d . . . . .
C92 C 0.2022(3) 0.1936(2) 0.32128(12) 0.0378(11) Uani 1 1 d . . . . .
C93 C 0.1635(3) 0.1766(3) 0.29903(14) 0.0489(16) Uani 1 1 d . . . . .
H93 H 0.123280 0.183372 0.301379 0.059 Uiso 1 1 calc R . . . .
C94 C 0.1839(4) 0.1498(3) 0.27350(15) 0.061(2) Uani 1 1 d . . . . .
H94 H 0.157617 0.136843 0.258836 0.073 Uiso 1 1 calc R . . . .
C95 C 0.2432(4) 0.1423(3) 0.26965(14) 0.060(2) Uani 1 1 d . . . . .
C96 C 0.2810(3) 0.1603(3) 0.29054(14) 0.0525(18) Uani 1 1 d . . . . .
H96 H 0.321316 0.155233 0.287480 0.063 Uiso 1 1 calc R . . . .
C97 C 0.2614(3) 0.1860(2) 0.31642(13) 0.0409(13) Uani 1 1 d . . . . .
H97 H 0.288395 0.198454 0.330875 0.049 Uiso 1 1 calc R . . . .
C98 C 0.2621(6) 0.1113(4) 0.24194(18) 0.082(3) Uani 1 1 d . . . . .
C99 C 0.0773(3) 0.3274(3) 0.32645(16) 0.0459(15) Uani 1 1 d . . . . .
H99A H 0.043065 0.315645 0.315253 0.069 Uiso 1 1 calc GR . . . .
H99B H 0.091496 0.364439 0.318863 0.069 Uiso 1 1 calc GR . . . .
H99C H 0.067125 0.331617 0.347337 0.069 Uiso 1 1 calc GR . . . .
C100 C 0.2140(4) 0.3524(4) 0.28598(13) 0.067(2) Uani 1 1 d . . . . .
H10A H 0.200060 0.383168 0.272975 0.101 Uiso 1 1 calc GR . . . .
H10B H 0.195361 0.315844 0.280583 0.101 Uiso 1 1 calc GR . . . .
H10C H 0.255922 0.348513 0.283872 0.101 Uiso 1 1 calc GR . . . .
C105 C 0.3802(4) 0.3963(4) 0.3152(2) 0.042(3) Uani 0.454(7) 1 d . . . B 1
H105 H 0.414320 0.379014 0.307709 0.050 Uiso 0.454(7) 1 calc R . . B 1
C104 C 0.3647(4) 0.4517(4) 0.30646(18) 0.037(3) Uani 0.454(7) 1 d G . . B 1
C103 C 0.3147(4) 0.4770(3) 0.3175(2) 0.034(3) Uani 0.454(7) 1 d G . . B 1
H103 H 0.304166 0.514834 0.311477 0.041 Uiso 0.454(7) 1 calc R . . B 1
C102 C 0.2802(4) 0.4468(5) 0.3373(2) 0.031(3) Uani 0.454(7) 1 d G . . B 1
H102 H 0.246000 0.464119 0.344815 0.037 Uiso 0.454(7) 1 calc R . . B 1
C101 C 0.2956(5) 0.3914(5) 0.3461(3) 0.029(4) Uani 0.454(7) 1 d G . . B 1
C106 C 0.3456(5) 0.3662(3) 0.3350(3) 0.041(5) Uani 0.454(7) 1 d G . . B 1
H106 H 0.356153 0.328298 0.341048 0.050 Uiso 0.454(7) 1 calc R . . B 1
C107 C 0.3982(6) 0.4808(6) 0.2824(3) 0.050(3) Uani 0.454(7) 1 d D U . B 1
C108 C 0.2170(2) 0.3925(2) 0.38229(11) 0.0252(9) Uani 1 1 d . . . . .
C109 C 0.1664(2) 0.4209(2) 0.37357(11) 0.0279(9) Uani 1 1 d . . . . .
H109 H 0.150241 0.413566 0.354664 0.034 Uiso 1 1 calc R . . . .
C110 C 0.1395(2) 0.4601(2) 0.39273(12) 0.0311(10) Uani 1 1 d . . . . .
H110 H 0.104802 0.478811 0.386939 0.037 Uiso 1 1 calc R . . . .
C111 C 0.1634(2) 0.4716(2) 0.41986(12) 0.0304(10) Uani 1 1 d . . . . .
C112 C 0.2127(2) 0.4424(2) 0.42906(11) 0.0277(9) Uani 1 1 d . . . . .
H112 H 0.227602 0.448759 0.448313 0.033 Uiso 1 1 calc R . . . .
C113 C 0.2401(2) 0.4041(2) 0.41015(11) 0.0272(9) Uani 1 1 d . . . . .
H113 H 0.274839 0.385675 0.416171 0.033 Uiso 1 1 calc R . . . .
C114 C 0.1369(3) 0.5156(3) 0.43979(14) 0.0428(13) Uani 1 1 d . . . . .
C205 C 0.3983(4) 0.3894(4) 0.3255(2) 0.052(3) Uani 0.546(7) 1 d . . . B 2
H205 H 0.432467 0.369754 0.319782 0.062 Uiso 0.546(7) 1 calc R . . B 2
C204 C 0.3929(3) 0.4484(4) 0.32048(19) 0.044(3) Uani 0.546(7) 1 d G . . B 2
C203 C 0.3428(4) 0.4771(3) 0.3289(2) 0.048(3) Uani 0.546(7) 1 d G . . B 2
H203 H 0.339134 0.517408 0.325444 0.058 Uiso 0.546(7) 1 calc R . . B 2
C202 C 0.2982(3) 0.4469(5) 0.3424(2) 0.036(3) Uani 0.546(7) 1 d G . . B 2
H202 H 0.263970 0.466560 0.348162 0.043 Uiso 0.546(7) 1 calc R . . B 2
C201 C 0.3036(4) 0.3880(5) 0.3475(3) 0.039(5) Uani 0.546(7) 1 d G . . B 2
C206 C 0.3536(5) 0.3592(3) 0.3390(3) 0.053(5) Uani 0.546(7) 1 d G . . B 2
H206 H 0.357301 0.318905 0.342500 0.064 Uiso 0.546(7) 1 calc R . . B 2
C207 C 0.4410(5) 0.4804(6) 0.3066(3) 0.053(3) Uani 0.546(7) 1 d D U . B 2
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'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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
F2 Sb1 F1 88.83(13) . .
F2 Sb1 F1 88.83(13) 4 .
F2 Sb1 F1 88.83(13) 2_655 .
F2 Sb1 F1 88.83(13) 3_545 .
F2 Sb1 F2 89.976(6) . 3_545
F2 Sb1 F2 177.7(3) 3_545 4
F2 Sb1 F2 177.7(3) . 2_655
F2 Sb1 F2 89.976(6) 4 2_655
F2 Sb1 F2 89.976(6) . 4
F2 Sb1 F2 89.976(6) 3_545 2_655
F3 Sb1 F1 180.0 . .
F3 Sb1 F2 91.17(13) . .
F3 Sb1 F2 91.17(13) . 4
F3 Sb1 F2 91.17(13) . 3_545
F3 Sb1 F2 91.17(13) . 2_655
F4 Sb2 F5 90.99(13) . .
F4 Sb2 F5 90.99(13) . 2_655
F4 Sb2 F5 90.99(13) . 3_545
F4 Sb2 F5 90.99(13) . 4
F4 Sb2 F6 180.0 . .
F5 Sb2 F5 89.983(5) 3_545 2_655
F5 Sb2 F5 178.0(3) 2_655 .
F5 Sb2 F5 89.985(5) 3_545 .
F5 Sb2 F5 89.981(5) 4 .
F5 Sb2 F5 89.983(5) 4 2_655
F5 Sb2 F5 178.0(3) 4 3_545
F5 Sb2 F6 89.01(13) 4 .
F5 Sb2 F6 89.01(13) . .
F5 Sb2 F6 89.01(13) 2_655 .
F5 Sb2 F6 89.01(13) 3_545 .
F7 Sb3 F7 176.9(2) . 7
F7 Sb3 F8 88.74(16) . .
F7 Sb3 F8 89.07(18) . 7
F7 Sb3 F8 88.74(16) 7 7
F7 Sb3 F8 89.07(18) 7 .
F8 Sb3 F8 89.7(2) 7 .
F9 Sb3 F7 90.90(17) . 7
F9 Sb3 F7 90.90(17) 7 .
F9 Sb3 F7 91.29(19) . .
F9 Sb3 F7 91.29(19) 7 7
F9 Sb3 F8 179.64(18) . 7
F9 Sb3 F8 90.36(19) . .
F9 Sb3 F8 90.36(19) 7 7
F9 Sb3 F8 179.64(18) 7 .
F9 Sb3 F9 89.6(3) . 7
F10 Sb4 F10 91.7(2) . 7_556
F10 Sb4 F11 91.27(15) . .
F10 Sb4 F11 91.72(16) 7_556 .
F10 Sb4 F11 91.27(16) 7_556 7_556
F10 Sb4 F11 91.72(16) . 7_556
F10 Sb4 F12 178.76(16) . .
F10 Sb4 F12 89.34(15) 7_556 .
F10 Sb4 F12 89.34(15) . 7_556
F10 Sb4 F12 178.75(16) 7_556 7_556
F11 Sb4 F11 175.7(2) . 7_556
F11 Sb4 F12 89.00(15) . 7_556
F11 Sb4 F12 87.95(15) 7_556 7_556
F11 Sb4 F12 87.96(15) . .
F11 Sb4 F12 89.00(15) 7_556 .
F12 Sb4 F12 89.67(19) . 7_556
F14 Sb5 F13 89.54(11) 4_455 .
F14 Sb5 F13 89.54(11) 3 .
F14 Sb5 F13 89.54(11) 2_565 .
F14 Sb5 F13 89.54(11) . .
F14 Sb5 F14 89.996(2) 4_455 2_565
F14 Sb5 F14 89.996(2) 4_455 .
F14 Sb5 F14 89.996(2) 3 2_565
F14 Sb5 F14 179.1(2) 2_565 .
F14 Sb5 F14 89.997(2) 3 .
F14 Sb5 F14 179.1(2) 4_455 3
F15 Sb5 F13 180.0 . .
F15 Sb5 F14 90.46(11) . 3
F15 Sb5 F14 90.46(11) . .
F15 Sb5 F14 90.46(11) . 4_455
F15 Sb5 F14 90.46(11) . 2_565
F16 Sb6 F17 90.92(10) . 4_455
F16 Sb6 F17 90.92(10) . 3
F16 Sb6 F17 90.92(10) . .
F16 Sb6 F17 90.92(10) . 2_565
F16 Sb6 F18 180.0 . .
F17 Sb6 F17 89.985(4) 3 2_565
F17 Sb6 F17 89.984(3) . 4_455
F17 Sb6 F17 89.987(4) . 3
F17 Sb6 F17 178.2(2) 3 4_455
F17 Sb6 F17 89.985(4) 4_455 2_565
F17 Sb6 F17 178.2(2) . 2_565
F17 Sb6 F18 89.08(10) . .
F17 Sb6 F18 89.08(10) 2_565 .
F17 Sb6 F18 89.08(10) 3 .
F17 Sb6 F18 89.08(10) 4_455 .
Cl2 C115 Cl1 112.8 . .
O1 P1 C1 96.3(2) . .
O2 P1 O1 100.4(2) . .
O2 P1 C1 96.1(2) . .
C24 O1 P1 116.6(3) . .
C27 O2 P1 116.3(3) . .
C25 O3 C42 115.6(4) . .
C26 O4 C43 112.1(5) . .
N2 N1 C1 112.7(4) . .
N2 N1 C12 118.8(4) . .
C1 N1 C12 127.9(4) . .
N3 N2 N1 104.1(4) . .
N2 N3 C2 113.5(4) . .
N2 N3 C21 118.5(4) . .
C2 N3 C21 128.0(4) . .
N1 C1 P1 117.2(4) . .
N1 C1 C2 105.7(4) . .
C2 C1 P1 137.1(4) . .
N3 C2 C1 104.0(4) . .
N3 C2 C3 122.6(4) . .
C1 C2 C3 133.1(5) . .
C4 C3 C2 118.4(6) . .
C4 C3 C8 120.5(6) . .
C8 C3 C2 121.1(6) . .
C3 C4 C5 117.8(8) . .
C3 C4 C9 120.1(6) . .
C5 C4 C9 122.1(7) . .
C6 C5 C4 121.1(8) . .
C5 C6 C10 119.7(9) . .
C7 C6 C5 119.4(7) . .
C7 C6 C10 120.9(10) . .
C6 C7 C8 123.0(9) . .
C3 C8 C11 122.1(6) . .
C7 C8 C3 118.1(7) . .
C7 C8 C11 119.7(7) . .
C13 C12 N1 118.7(5) . .
C13 C12 C17 125.1(5) . .
C17 C12 N1 116.2(5) . .
C12 C13 C14 116.0(6) . .
C12 C13 C18 124.4(5) . .
C14 C13 C18 119.5(5) . .
C15 C14 C13 122.0(6) . .
C14 C15 C16 118.9(6) . .
C14 C15 C19 119.8(8) . .
C16 C15 C19 121.3(8) . .
C15 C16 C17 122.8(7) . .
C12 C17 C16 115.1(6) . .
C12 C17 C20 122.2(6) . .
C16 C17 C20 122.7(7) . .
N3 C21 C22 109.2(5) . .
N3 C21 C23 109.3(5) . .
C23 C21 C22 114.4(6) . .
O1 C24 C25 108.9(4) . .
O1 C24 C28 106.2(4) . .
O1 C24 C35 106.2(4) . .
C28 C24 C25 112.9(5) . .
C35 C24 C25 110.2(5) . .
C35 C24 C28 112.0(5) . .
O3 C25 C24 104.3(4) . .
O3 C25 C26 112.6(5) . .
C26 C25 C24 113.3(4) . .
O4 C26 C25 110.6(5) . .
O4 C26 C27 107.3(4) . .
C25 C26 C27 116.1(4) . .
O2 C27 C26 106.7(4) . .
O2 C27 C44 108.5(4) . .
O2 C27 C51 105.0(4) . .
C44 C27 C26 117.2(4) . .
C51 C27 C26 106.6(5) . .
C51 C27 C44 112.0(5) . .
C29 C28 C24 119.3(6) . .
C33 C28 C24 121.8(5) . .
C33 C28 C29 118.7(6) . .
C30 C29 C28 120.4(7) . .
C29 C30 C31 121.4(7) . .
C30 C31 C32 118.2(7) . .
C30 C31 C34 121.0(7) . .
C32 C31 C34 120.8(7) . .
C31 C32 C33 120.7(7) . .
C28 C33 C32 120.4(6) . .
F19 C34 F20 109.6(8) . .
F19 C34 F21 104.9(8) . .
F19 C34 C31 113.3(10) . .
F20 C34 F21 103.9(9) . .
F20 C34 C31 112.6(7) . .
F21 C34 C31 111.9(9) . .
C36 C35 C24 120.0(5) . .
C40 C35 C24 121.2(6) . .
C40 C35 C36 118.8(6) . .
C37 C36 C35 119.5(6) . .
C38 C37 C36 119.0(7) . .
C37 C38 C39 122.2(7) . .
C37 C38 C41 117.9(8) . .
C39 C38 C41 119.8(7) . .
C40 C39 C38 118.6(7) . .
C39 C40 C35 121.7(7) . .
F22 C41 C38 110.2(8) . .
F23 C41 F22 104.7(7) . .
F23 C41 C38 112.7(7) . .
F24 C41 F22 106.3(8) . .
F24 C41 F23 107.9(8) . .
F24 C41 C38 114.4(8) . .
C45 C44 C27 121.9(5) . .
C49 C44 C27 118.8(5) . .
C49 C44 C45 119.1(5) . .
C44 C45 C46 119.5(5) . .
C47 C46 C45 120.1(5) . .
C46 C47 C48 120.2(6) . .
C46 C47 C50 120.4(5) . .
C48 C47 C50 119.4(5) . .
C49 C48 C47 119.6(5) . .
C44 C49 C48 121.6(5) . .
F25 C50 C47 111.0(7) . .
F26 C50 F25 104.0(6) . .
F26 C50 C47 114.0(5) . .
F27 C50 F25 107.7(8) . .
F27 C50 F26 105.6(7) . .
F27 C50 C47 113.9(6) . .
C52 C51 C27 119.1(6) . .
C56 C51 C27 121.0(7) . .
C56 C51 C52 119.8(7) . .
C53 C52 C51 119.9(8) . .
C54 C53 C52 119.2(10) . .
C53 C54 C55 122.6(8) . .
C53 C54 C57A 108.8(12) . .
C53 C54 C57B 137.4(16) . .
C55 C54 C57A 127.8(11) . .
C55 C54 C57B 99.1(16) . .
C54 C55 C56 118.3(9) . .
C51 C56 C55 119.9(10) . .
F28A C57A F29A 103.5(17) . .
F28A C57A F30A 110.3(14) . .
F28A C57A C54 114.6(13) . .
F29A C57A C54 116.8(13) . .
F30A C57A F29A 100.0(14) . .
F30A C57A C54 110.4(16) . .
F28B C57B F29B 95.7(18) . .
F28B C57B C54 101(2) . .
F29B C57B C54 125(2) . .
F30B C57B F28B 104(2) . .
F30B C57B F29B 106(2) . .
F30B C57B C54 119(2) . .
O5 P2 O6 100.75(19) . .
O5 P2 C58 94.4(2) . .
O6 P2 C58 97.2(2) . .
F38B F38B C207 124.1(17) 2_665 .
C81 O5 P2 117.7(3) . .
C84 O6 P2 114.0(3) . .
C82 O7 C99 115.8(4) . .
C100 O8 C83 113.4(5) . .
N5 N4 C58 113.2(4) . .
N5 N4 C69 117.9(4) . .
C58 N4 C69 128.0(4) . .
N6 N5 N4 104.0(4) . .
N5 N6 C59 113.7(4) . .
N5 N6 C78 119.0(4) . .
C59 N6 C78 127.3(4) . .
N4 C58 P2 116.6(3) . .
N4 C58 C59 105.3(4) . .
C59 C58 P2 138.1(4) . .
N6 C59 C58 103.9(4) . .
N6 C59 C60 123.4(4) . .
C58 C59 C60 132.3(4) . .
C61 C60 C59 116.6(5) . .
C61 C60 C65 121.8(5) . .
C65 C60 C59 121.5(5) . .
C60 C61 C62 117.4(6) . .
C60 C61 C66 122.4(5) . .
C62 C61 C66 120.3(5) . .
C63 C62 C61 122.2(6) . .
C62 C63 C64 118.5(5) . .
C62 C63 C67 121.2(6) . .
C64 C63 C67 120.3(6) . .
C65 C64 C63 122.1(6) . .
C60 C65 C68 121.6(5) . .
C64 C65 C60 118.0(5) . .
C64 C65 C68 120.3(5) . .
C70 C69 N4 119.2(4) . .
C70 C69 C74 123.9(4) . .
C74 C69 N4 116.9(4) . .
C69 C70 C75 123.3(4) . .
C71 C70 C69 116.6(5) . .
C71 C70 C75 120.1(5) . .
C72 C71 C70 121.6(5) . .
C71 C72 C73 119.2(5) . .
C71 C72 C76 120.1(6) . .
C73 C72 C76 120.6(6) . .
C74 C73 C72 122.0(6) . .
C69 C74 C77 122.5(5) . .
C73 C74 C69 116.5(5) . .
C73 C74 C77 120.9(6) . .
N6 C78 C79 109.6(4) . .
N6 C78 C80 108.7(4) . .
C79 C78 C80 114.1(5) . .
O5 C81 C82 109.6(4) . .
O5 C81 C85 106.3(4) . .
O5 C81 C92 105.5(4) . .
C85 C81 C82 111.6(4) . .
C85 C81 C92 113.6(5) . .
C92 C81 C82 110.0(4) . .
O7 C82 C81 104.1(4) . .
O7 C82 C83 112.9(4) . .
C81 C82 C83 113.9(4) . .
O8 C83 C82 109.3(4) . .
O8 C83 C84 108.4(4) . .
C84 C83 C82 116.8(4) . .
O6 C84 C83 107.3(4) . .
O6 C84 C101 110.6(6) . .
O6 C84 C108 109.1(4) . .
O6 C84 C201 103.1(6) . .
C83 C84 C201 107.8(6) . .
C101 C84 C83 104.6(6) . .
C101 C84 C108 107.5(6) . .
C108 C84 C83 117.7(4) . .
C108 C84 C201 110.8(6) . .
C86 C85 C81 122.8(5) . .
C90 C85 C81 121.6(5) . .
C90 C85 C86 115.3(5) . .
C87 C86 C85 122.8(5) . .
C86 C87 C88 119.6(6) . .
C87 C88 C89 120.0(6) . .
C87 C88 C91 120.3(6) . .
C89 C88 C91 119.6(6) . .
C90 C89 C88 119.1(6) . .
C89 C90 C85 123.1(6) . .
F31 C91 F33 106.8(6) . .
F31 C91 C88 112.0(6) . .
F32 C91 F31 107.1(6) . .
F32 C91 F33 106.8(6) . .
F32 C91 C88 112.5(6) . .
F33 C91 C88 111.2(5) . .
C93 C92 C81 120.8(6) . .
C97 C92 C81 120.7(5) . .
C97 C92 C93 118.5(6) . .
C94 C93 C92 120.2(7) . .
C95 C94 C93 119.5(7) . .
C94 C95 C98 116.6(8) . .
C96 C95 C94 120.8(6) . .
C96 C95 C98 122.6(9) . .
C95 C96 C97 120.6(7) . .
C96 C97 C92 120.4(7) . .
F34 C98 F35 104.2(9) . .
F34 C98 C95 111.9(7) . .
F35 C98 C95 110.4(9) . .
F36 C98 F34 106.5(9) . .
F36 C98 F35 109.0(8) . .
F36 C98 C95 114.3(9) . .
C104 C105 C106 120.0 . .
C105 C104 C107 119.4(9) . .
C103 C104 C105 120.0 . .
C103 C104 C107 120.2(8) . .
C104 C103 C102 120.0 . .
C101 C102 C103 120.0 . .
C102 C101 C84 119.4(8) . .
C106 C101 C84 119.0(8) . .
C106 C101 C102 120.0 . .
C101 C106 C105 120.0 . .
F37A C107 F39A 118.2(17) . .
F37A C107 C104 109.7(10) . .
F38A C107 F37A 103.0(12) . .
F38A C107 F39A 107.5(17) . .
F38A C107 C104 113.4(12) . .
F39A C107 C104 105.3(14) . .
C109 C108 C84 122.6(4) . .
C113 C108 C84 118.0(4) . .
C113 C108 C109 119.1(5) . .
C108 C109 C110 120.0(5) . .
C111 C110 C109 120.1(5) . .
C110 C111 C112 120.3(5) . .
C110 C111 C114 120.5(5) . .
C112 C111 C114 119.2(5) . .
C113 C112 C111 120.1(5) . .
C112 C113 C108 120.3(4) . .
F40 C114 C111 109.4(5) . .
F41 C114 F40 102.8(5) . .
F41 C114 C111 114.6(5) . .
F42 C114 F40 109.0(7) . .
F42 C114 F41 107.0(6) . .
F42 C114 C111 113.4(5) . .
C204 C205 C206 120.0 . .
C205 C204 C203 120.0 . .
C205 C204 C207 119.7(8) . .
C203 C204 C207 120.3(8) . .
C202 C203 C204 120.0 . .
C203 C202 C201 120.0 . .
C202 C201 C84 119.4(7) . .
C206 C201 C84 120.5(7) . .
C206 C201 C202 120.0 . .
C201 C206 C205 120.0 . .
F37B C207 C204 111.0(11) . .
F38B C207 F37B 117.0(12) . .
F38B C207 F39B 103.4(12) . .
F38B C207 C204 113.2(9) . .
F39B C207 F37B 99.3(12) . .
F39B C207 C204 111.7(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sb1 F1 1.890(7) .
Sb1 F2 1.873(4) 3_545
Sb1 F2 1.873(4) 2_655
Sb1 F2 1.873(4) 4
Sb1 F2 1.873(4) .
Sb1 F3 1.851(9) .
Sb2 F4 1.830(9) .
Sb2 F5 1.874(3) .
Sb2 F5 1.874(3) 3_545
Sb2 F5 1.874(3) 2_655
Sb2 F5 1.874(3) 4
Sb2 F6 1.882(7) .
Sb3 F7 1.874(3) 7
Sb3 F7 1.874(3) .
Sb3 F8 1.896(4) .
Sb3 F8 1.896(4) 7
Sb3 F9 1.851(4) .
Sb3 F9 1.851(4) 7
Sb4 F10 1.873(3) .
Sb4 F10 1.874(3) 7_556
Sb4 F11 1.881(3) .
Sb4 F11 1.881(3) 7_556
Sb4 F12 1.893(3) 7_556
Sb4 F12 1.893(3) .
Sb5 F13 1.875(6) .
Sb5 F14 1.874(3) .
Sb5 F14 1.874(3) 3
Sb5 F14 1.874(3) 2_565
Sb5 F14 1.874(3) 4_455
Sb5 F15 1.867(6) .
Sb6 F16 1.850(6) .
Sb6 F17 1.878(3) .
Sb6 F17 1.878(3) 3
Sb6 F17 1.878(3) 4_455
Sb6 F17 1.878(3) 2_565
Sb6 F18 1.879(6) .
Cl2 C115 1.7599 .
Cl1 C115 1.7601 .
P1 O1 1.628(4) .
P1 O2 1.627(4) .
P1 C1 1.830(5) .
F19 C34 1.308(12) .
F20 C34 1.351(10) .
F21 C34 1.363(14) .
F22 C41 1.384(12) .
F23 C41 1.321(10) .
F24 C41 1.294(11) .
F25 C50 1.331(9) .
F26 C50 1.311(8) .
F27 C50 1.291(9) .
F28A C57A 1.324(17) .
F28B C57B 1.39(2) .
F29A C57A 1.41(2) .
F29B C57B 1.40(2) .
F30A C57A 1.336(18) .
F30B C57B 1.33(2) .
O1 C24 1.470(6) .
O2 C27 1.467(6) .
O3 C25 1.413(6) .
O3 C42 1.431(7) .
O4 C26 1.415(6) .
O4 C43 1.432(8) .
N1 N2 1.326(5) .
N1 C1 1.356(6) .
N1 C12 1.461(6) .
N2 N3 1.319(6) .
N3 C2 1.368(6) .
N3 C21 1.499(6) .
C1 C2 1.386(7) .
C2 C3 1.480(7) .
C3 C4 1.403(9) .
C3 C8 1.405(10) .
C4 C5 1.411(10) .
C4 C9 1.500(11) .
C5 C6 1.377(14) .
C6 C7 1.347(13) .
C6 C10 1.541(10) .
C7 C8 1.380(9) .
C8 C11 1.479(11) .
C12 C13 1.388(8) .
C12 C17 1.389(9) .
C13 C14 1.401(8) .
C13 C18 1.496(9) .
C14 C15 1.365(11) .
C15 C16 1.389(12) .
C15 C19 1.513(10) .
C16 C17 1.392(9) .
C17 C20 1.508(10) .
C21 C22 1.512(10) .
C21 C23 1.511(9) .
C24 C25 1.564(7) .
C24 C28 1.535(8) .
C24 C35 1.525(8) .
C25 C26 1.559(8) .
C26 C27 1.579(7) .
C27 C44 1.535(8) .
C27 C51 1.512(8) .
C28 C29 1.390(8) .
C28 C33 1.387(8) .
C29 C30 1.380(11) .
C30 C31 1.384(10) .
C31 C32 1.387(9) .
C31 C34 1.460(12) .
C32 C33 1.395(10) .
C35 C36 1.413(9) .
C35 C40 1.388(8) .
C36 C37 1.410(9) .
C37 C38 1.373(10) .
C38 C39 1.384(12) .
C38 C41 1.509(10) .
C39 C40 1.380(9) .
C44 C45 1.400(7) .
C44 C49 1.377(7) .
C45 C46 1.410(8) .
C46 C47 1.375(8) .
C47 C48 1.390(8) .
C47 C50 1.490(9) .
C48 C49 1.384(8) .
C51 C52 1.393(11) .
C51 C56 1.379(10) .
C52 C53 1.387(10) .
C53 C54 1.359(14) .
C54 C55 1.369(17) .
C54 C57A 1.56(2) .
C54 C57B 1.52(3) .
C55 C56 1.407(12) .
P2 O5 1.628(4) .
P2 O6 1.640(4) .
P2 C58 1.830(4) .
F31 C91 1.331(8) .
F32 C91 1.318(9) .
F33 C91 1.352(8) .
F34 C98 1.329(9) .
F35 C98 1.365(14) .
F36 C98 1.290(13) .
F37A C107 1.427(15) .
F37B C207 1.41(2) .
F38A C107 1.354(17) .
F38B F38B 0.930(17) 2_665
F38B C207 1.331(13) .
F39A C107 1.45(2) .
F39B C207 1.389(17) .
F40 C114 1.356(8) .
F41 C114 1.322(7) .
F42 C114 1.308(8) .
O5 C81 1.467(6) .
O6 C84 1.457(5) .
O7 C82 1.407(6) .
O7 C99 1.438(7) .
O8 C83 1.416(6) .
O8 C100 1.414(8) .
N4 N5 1.319(5) .
N4 C58 1.362(6) .
N4 C69 1.459(6) .
N5 N6 1.319(5) .
N6 C59 1.370(6) .
N6 C78 1.499(6) .
C58 C59 1.391(6) .
C59 C60 1.471(7) .
C60 C61 1.401(7) .
C60 C65 1.401(8) .
C61 C62 1.405(8) .
C61 C66 1.498(9) .
C62 C63 1.378(10) .
C63 C64 1.392(9) .
C63 C67 1.507(8) .
C64 C65 1.386(7) .
C65 C68 1.503(8) .
C69 C70 1.398(7) .
C69 C74 1.400(7) .
C70 C71 1.395(7) .
C70 C75 1.488(8) .
C71 C72 1.381(9) .
C72 C73 1.400(10) .
C72 C76 1.510(8) .
C73 C74 1.377(8) .
C74 C77 1.513(8) .
C78 C79 1.519(8) .
C78 C80 1.521(8) .
C81 C82 1.574(7) .
C81 C85 1.509(8) .
C81 C92 1.510(7) .
C82 C83 1.574(8) .
C83 C84 1.553(7) .
C84 C101 1.511(8) .
C84 C108 1.529(7) .
C84 C201 1.573(8) .
C85 C86 1.417(8) .
C85 C90 1.387(8) .
C86 C87 1.367(9) .
C87 C88 1.384(8) .
C88 C89 1.386(9) .
C88 C91 1.506(9) .
C89 C90 1.385(10) .
C92 C93 1.405(8) .
C92 C97 1.401(9) .
C93 C94 1.395(9) .
C94 C95 1.395(12) .
C95 C96 1.355(12) .
C95 C98 1.512(10) .
C96 C97 1.391(8) .
C105 C104 1.3900 .
C105 C106 1.3900 .
C104 C103 1.3900 .
C104 C107 1.499(14) .
C103 C102 1.3900 .
C102 C101 1.3900 .
C101 C106 1.3900 .
C108 C109 1.400(6) .
C108 C113 1.398(7) .
C109 C110 1.402(7) .
C110 C111 1.374(7) .
C111 C112 1.390(7) .
C111 C114 1.494(8) .
C112 C113 1.388(7) .
C205 C204 1.3900 .
C205 C206 1.3900 .
C204 C203 1.3900 .
C204 C207 1.479(13) .
C203 C202 1.3900 .
C202 C201 1.3900 .
C201 C206 1.3900 .
