#------------------------------------------------------------------------------
#$Date: 2023-10-19 01:56:18 +0300 (Thu, 19 Oct 2023) $
#$Revision: 287023 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/42/7714249.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_7714249
loop_
_publ_author_name
'Lan, Xiaofang'
'Zhang, Xin'
'Mei, Yanbo'
'Hu, Chaopeng'
'Liu, Liu Leo'
_publ_section_title
;
 Utilizing Bis(imino)dihydroacridanide Pincer Ligands in p-Block
 Chemistry: Synthesis and Catalysis of an Antimony Monocation Salt
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT03310D
_journal_year                    2023
_chemical_formula_moiety         'C49 H48 Cl N3 Sb, C32 H12 B F24, C5 H12'
_chemical_formula_sum            'C86 H72 B Cl F24 N3 Sb'
_chemical_formula_weight         1771.47
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-09-17
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-11-21 deposited with the CCDC.	2023-10-17 downloaded from the CCDC.
;
_cell_angle_alpha                91.171(5)
_cell_angle_beta                 101.962(4)
_cell_angle_gamma                112.763(4)
_cell_formula_units_Z            2
_cell_length_a                   12.0357(8)
_cell_length_b                   15.0197(11)
_cell_length_c                   24.7036(17)
_cell_measurement_reflns_used    3487
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      49.48
_cell_measurement_theta_min      3.52
_cell_volume                     4003.3(5)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'Apex3 (Bruker 2018)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'Bruker PHOTON II area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker CMOS area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1029
_diffrn_reflns_av_unetI/netI     0.1307
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            37201
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.499
_diffrn_reflns_theta_max         67.499
_diffrn_reflns_theta_min         3.211
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.948
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.6408
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1010 before and 0.0869 after correction.
The Ratio of minimum to maximum transmission is 0.8503.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_description       block
_exptl_crystal_F_000             1796
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.970
_refine_diff_density_min         -1.509
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1049
_refine_ls_number_reflns         14260
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.1442
_refine_ls_R_factor_gt           0.1107
_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)+(0.0682P)²+59.5631P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2576
_refine_ls_wR_factor_ref         0.2729
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10175
_reflns_number_total             14260
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03310d2.cif
_cod_data_source_block           LSbCl-BArF4
_cod_database_code               7714249
_shelx_shelxl_version_number     2018/3
_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   0.694
_shelx_estimated_absorpt_t_min   0.506
_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. Uiso/Uaniso restraints and constraints
Uanis(F01J) = Uanis(F00J)
3.a Secondary CH2 refined with riding coordinates:
 C02X(H02P,H02Q), C033(H03J,H03K), C037(H03L,H03M)
3.b Aromatic/amide H refined with riding coordinates:
 C00Y(H00Y), C013(H013), C015(H015), C016(H016), C018(H018), C019(H019),
 C01A(H01I), C01B(H01D), C01D(H01J), C01E(H01L), C01G(H01H), C01K(H01K),
 C01M(H01M), C01P(H01P), C01S(H01S), C01V(H01V), C01W(H01W), C01Z(H01Z),
 C020(H020), C024(H024), C026(H026), C027(H027), C02A(H02M), C02B(H02B),
 C02I(H02I), C02J(H02J), C02N(H02N), C02O(H02O), C02R(H02R), C02S(H02S),
 C02T(H02T), C02U(H02U), C02W(H02W), C030(H030), C034(H034), C035(H035)
3.c Idealised Me refined as rotating group:
 C014(H01A,H01B,H01C), C01C(H01E,H01F,H01G), C02Q(H02A,H02C,H02D), C02V(H02E,
 H02F,H02G), C02Y(H02H,H02K,H02L), C02Z(H02V,H02X,H02Y), C031(H03A,H03B,H03C),
 C032(H03D,H03E,H03F), C036(H03G,H03H,H03I), C038(H03N,H03O,H03P)
;
_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
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb01 Sb 0.87833(6) 0.19358(5) 0.76202(3) 0.02153(18) Uani 1 1 d . . . . .
Cl02 Cl 1.0655(2) 0.33329(18) 0.77667(11) 0.0311(6) Uani 1 1 d . . . . .
F003 F 0.4951(7) 0.8888(5) 0.6990(4) 0.056(2) Uani 1 1 d . . . . .
F004 F 0.5185(7) 0.8788(5) 1.0172(3) 0.0517(19) Uani 1 1 d . . . . .
F005 F 0.6487(7) 0.8891(5) 0.9680(3) 0.055(2) Uani 1 1 d . . . . .
F006 F 0.2195(7) 0.3079(5) 0.5990(3) 0.053(2) Uani 1 1 d . . . . .
F007 F 0.3907(8) 0.2179(5) 0.8908(4) 0.066(2) Uani 1 1 d . . . . .
F008 F 0.7577(7) 0.5471(6) 1.0311(3) 0.060(2) Uani 1 1 d . . . . .
N009 N 0.9193(8) 0.1195(6) 0.7036(3) 0.0222(18) Uani 1 1 d . . . . .
F00A F 0.6667(8) 0.9779(5) 0.7548(3) 0.057(2) Uani 1 1 d . . . . .
F00B F 0.2574(8) 0.2543(5) 0.6776(3) 0.059(2) Uani 1 1 d . . . . .
F00C F 0.2371(7) 0.2597(6) 0.8819(4) 0.066(2) Uani 1 1 d . . . . .
F00D F 0.0478(7) 0.5229(6) 0.8891(4) 0.075(3) Uani 1 1 d . . . . .
F00E F 0.3465(8) 0.2648(6) 0.9622(3) 0.062(2) Uani 1 1 d . . . . .
F00F F 0.6608(7) 0.9284(5) 0.6711(3) 0.053(2) Uani 1 1 d . . . . .
N00G N 0.8039(8) 0.2376(6) 0.6779(4) 0.0265(19) Uani 1 1 d . . . . .
F00H F 0.0387(7) 0.6597(7) 0.8805(5) 0.078(3) Uani 1 1 d . . . . .
F00I F 0.4061(7) 0.3628(6) 0.6500(4) 0.067(2) Uani 1 1 d . . . . .
F00J F 0.0874(9) 0.6370(8) 0.6585(4) 0.086(2) Uani 1 1 d . . . . .
F00K F 0.8220(8) 0.6526(6) 0.9760(4) 0.079(3) Uani 1 1 d . . . . .
F00L F 0.8816(8) 0.7217(7) 0.6954(4) 0.073(3) Uani 1 1 d . . . . .
N00M N 0.9778(8) 0.1093(6) 0.8110(3) 0.0255(19) Uani 1 1 d . . . . .
F00N F 0.7739(9) 0.5793(7) 0.7097(4) 0.079(3) Uani 1 1 d . . . . .
F00O F 0.5188(9) 0.9529(5) 0.9446(4) 0.075(3) Uani 1 1 d . . . . .
F00P F 0.9061(8) 0.6737(9) 0.7755(4) 0.090(4) Uani 1 1 d . . . . .
F00Q F -0.0136(9) 0.5005(7) 0.6141(4) 0.092(4) Uani 1 1 d . . . . .
F00R F 0.8327(8) 0.5161(8) 0.9668(4) 0.084(3) Uani 1 1 d . . . . .
C00S C 0.9989(10) 0.0717(7) 0.7207(4) 0.026(2) Uani 1 1 d . . . . .
C00T C 0.6962(10) 0.2422(8) 0.6714(4) 0.030(2) Uani 1 1 d . . . . .
F00U F 0.0945(7) 0.6216(9) 0.9605(3) 0.090(4) Uani 1 1 d . . . . .
C00V C 0.3360(9) 0.5368(7) 0.7605(4) 0.022(2) Uani 1 1 d . . . . .
C00W C 0.1564(9) 0.5135(8) 0.6861(4) 0.026(2) Uani 1 1 d . . . . .
C00X C 1.0453(10) 0.0330(8) 0.6837(4) 0.028(2) Uani 1 1 d . . . . .
C00Y C 0.1681(9) 0.4376(7) 0.6588(4) 0.027(2) Uani 1 1 d . . . . .
H00Y H 0.109616 0.402689 0.625490 0.032 Uiso 1 1 calc R U . . .
C00Z C 0.9060(10) 0.1442(7) 0.6484(4) 0.024(2) Uani 1 1 d . . . . .
C010 C 0.2390(10) 0.6590(8) 0.9036(4) 0.029(2) Uani 1 1 d . . . . .
C011 C 0.9733(9) 0.0042(8) 0.8873(4) 0.025(2) Uani 1 1 d . . . . .
C012 C 0.2659(10) 0.4140(8) 0.6808(5) 0.031(2) Uani 1 1 d . . . . .
C013 C 0.3197(10) 0.7440(8) 0.9366(4) 0.030(2) Uani 1 1 d . . . . .
H013 H 0.294180 0.774630 0.962695 0.036 Uiso 1 1 calc R U . . .
C014 C 1.1032(11) 0.0434(8) 0.5900(4) 0.033(3) Uani 1 1 d . . . . .
H01A H 1.173192 0.106204 0.602705 0.049 Uiso 1 1 calc R U . . .
H01B H 1.070004 0.039419 0.549901 0.049 Uiso 1 1 calc R U . . .
H01C H 1.131385 -0.009149 0.597666 0.049 Uiso 1 1 calc R U . . .
C015 C 0.5462(9) 0.7566(7) 0.7673(4) 0.025(2) Uani 1 1 d . . . . .
H015 H 0.484519 0.776825 0.774578 0.030 Uiso 1 1 calc R U . . .
C016 C 0.2744(10) 0.6167(8) 0.8643(5) 0.031(2) Uani 1 1 d . . . . .
H016 H 0.215280 0.558828 0.842069 0.037 Uiso 1 1 calc R U . . .
C017 C 1.0317(9) 0.0663(7) 0.7779(4) 0.024(2) Uani 1 1 d . . . . .
C018 C 0.3476(10) 0.4615(7) 0.7311(4) 0.026(2) Uani 1 1 d . . . . .
H018 H 0.413126 0.442140 0.745968 0.031 Uiso 1 1 calc R U . . .
C019 C 0.5537(10) 0.4244(8) 0.9440(4) 0.030(2) Uani 1 1 d . . . . .
H019 H 0.575004 0.389049 0.972918 0.036 Uiso 1 1 calc R U . . .
C01A C 0.7171(10) 0.7870(8) 0.7241(5) 0.032(3) Uani 1 1 d . . . . .
H01I H 0.771750 0.825281 0.702786 0.039 Uiso 1 1 calc R U . . .
C01B C 1.1271(11) -0.0093(8) 0.7055(5) 0.034(3) Uani 1 1 d . . . . .
H01D H 1.158463 -0.036620 0.680375 0.040 Uiso 1 1 calc R U . . .
C01C C 0.8936(10) -0.0694(8) 0.5986(5) 0.034(3) Uani 1 1 d . . . . .
H01E H 0.921762 -0.120498 0.610426 0.052 Uiso 1 1 calc R U . . .
H01F H 0.869661 -0.075687 0.557795 0.052 Uiso 1 1 calc R U . . .
H01G H 0.822147 -0.075633 0.613687 0.052 Uiso 1 1 calc R U . . .
C01D C 0.2402(10) 0.5616(8) 0.7356(4) 0.030(2) Uani 1 1 d . . . . .
H01J H 0.231111 0.614391 0.753144 0.036 Uiso 1 1 calc R U . . .
C01E C 0.4772(10) 0.7425(7) 0.8903(4) 0.025(2) Uani 1 1 d . . . . .
H01L H 0.559939 0.773498 0.886241 0.030 Uiso 1 1 calc R U . . .
C01F C 0.8993(10) 0.1424(8) 0.8866(4) 0.028(2) Uani 1 1 d . . . . .
C01G C 0.7827(11) 0.0948(9) 0.8964(5) 0.036(3) Uani 1 1 d . . . . .
H01H H 0.744272 0.025788 0.891369 0.043 Uiso 1 1 calc R U . . .
C01H C 0.8884(10) 0.2145(8) 0.5433(4) 0.030(2) Uani 1 1 d . . . . .
C01I C 1.0024(11) 0.0338(8) 0.6208(4) 0.029(2) Uani 1 1 d . . . . .
F01J F -0.0253(9) 0.5269(8) 0.6976(4) 0.086(2) Uani 1 1 d . . . . .
C01K C 0.9587(11) 0.2436(8) 0.8966(4) 0.031(2) Uani 1 1 d . . . . .
H01K H 1.038720 0.276568 0.889795 0.037 Uiso 1 1 calc R U . . .
C01L C 0.3534(11) 0.2827(9) 0.9097(5) 0.040(3) Uani 1 1 d . . . . .
C01M C 0.7478(12) 0.4035(9) 0.8008(5) 0.042(3) Uani 1 1 d . . . . .
H01M H 0.812964 0.456288 0.824804 0.050 Uiso 1 1 calc R U . . .
C01N C 1.2586(12) -0.0580(9) 0.7846(5) 0.038(3) Uani 1 1 d . . . . .
C01O C 0.6276(11) 0.8124(9) 0.7359(5) 0.035(3) Uani 1 1 d . . . . .
C01P C 0.6470(9) 0.6486(8) 0.7756(4) 0.028(2) Uani 1 1 d . . . . .
H01P H 0.656999 0.592696 0.788924 0.033 Uiso 1 1 calc R U . . .
C01Q C 0.4401(11) 0.3846(8) 0.9058(5) 0.036(3) Uani 1 1 d . . . . .
C01R C 0.6359(10) 0.5181(8) 0.9388(4) 0.028(2) Uani 1 1 d . . . . .
C01S C 0.7690(12) 0.3641(8) 0.7551(5) 0.036(3) Uani 1 1 d . . . . .
H01S H 0.849976 0.388646 0.748524 0.043 Uiso 1 1 calc R U . . .
C01T C 0.6120(11) 0.9013(8) 0.7149(5) 0.039(3) Uani 1 1 d . . . . .
C01U C 0.3953(10) 0.6561(8) 0.8557(4) 0.029(2) Uani 1 1 d . . . . .
C01V C 1.1171(10) 0.0260(7) 0.7981(5) 0.029(2) Uani 1 1 d . . . . .
H01V H 1.142827 0.025713 0.837135 0.035 Uiso 1 1 calc R U . . .
C01W C 0.9407(11) 0.1458(8) 0.5573(4) 0.035(3) Uani 1 1 d . . . . .
H01W H 0.970894 0.122865 0.529714 0.042 Uiso 1 1 calc R U . . .
C01X C 0.5523(9) 0.6722(8) 0.7885(4) 0.029(2) Uani 1 1 d . . . . .
C01Y C 0.5967(11) 0.2010(9) 0.6193(5) 0.038(3) Uani 1 1 d . . . . .
C01Z C 0.8423(10) 0.2455(8) 0.5833(4) 0.029(2) Uani 1 1 d . . . . .
H01Z H 0.808497 0.292919 0.576507 0.035 Uiso 1 1 calc R U . . .
C020 C 0.6028(10) 0.5688(8) 0.8974(4) 0.030(2) Uani 1 1 d . . . . .
H020 H 0.659827 0.632566 0.895009 0.037 Uiso 1 1 calc R U . . .
C021 C 0.5301(11) 0.8762(8) 0.9647(5) 0.036(3) Uani 1 1 d . . . . .
C022 C 0.8462(11) 0.2052(7) 0.6347(4) 0.028(2) Uani 1 1 d . . . . .
C023 C 0.4884(10) 0.5305(7) 0.8583(4) 0.027(2) Uani 1 1 d . . . . .
C024 C 0.9239(11) -0.1662(8) 0.8924(5) 0.038(3) Uani 1 1 d . . . . .
H024 H 0.875709 -0.232012 0.877385 0.046 Uiso 1 1 calc R U . . .
C025 C 0.0523(11) 0.5421(9) 0.6650(5) 0.035(3) Uani 1 1 d . . . . .
C026 C 1.0628(11) 0.0252(9) 0.9377(5) 0.036(3) Uani 1 1 d . . . . .
H026 H 1.108621 0.090735 0.953709 0.043 Uiso 1 1 calc R U . . .
C027 C 0.8984(13) 0.2954(10) 0.9170(5) 0.045(3) Uani 1 1 d . . . . .
H027 H 0.939734 0.363833 0.926188 0.055 Uiso 1 1 calc R U . . .
C028 C 0.1062(11) 0.6166(8) 0.9086(4) 0.031(2) Uani 1 1 d . . . . .
C029 C 0.4391(11) 0.7819(7) 0.9296(4) 0.031(2) Uani 1 1 d . . . . .
C02A C 0.4082(10) 0.4351(8) 0.8635(4) 0.028(2) Uani 1 1 d . . . . .
H02M H 0.330707 0.405049 0.837392 0.034 Uiso 1 1 calc R U . . .
C02B C 0.7218(12) 0.1483(8) 0.9137(5) 0.040(3) Uani 1 1 d . . . . .
H02B H 0.639903 0.116230 0.918595 0.048 Uiso 1 1 calc R U . . .
C02C C 0.9551(10) 0.0850(8) 0.8593(4) 0.031(2) Uani 1 1 d . . . . .
C02D C 0.9508(10) 0.1095(8) 0.6088(4) 0.026(2) Uani 1 1 d . . . . .
C02E C 1.1650(10) -0.0135(8) 0.7621(5) 0.030(2) Uani 1 1 d . . . . .
C02F C 0.6724(10) 0.2877(8) 0.7180(5) 0.032(2) Uani 1 1 d . . . . .
C02G C 0.7273(10) 0.7046(9) 0.7436(5) 0.034(3) Uani 1 1 d . . . . .
C02H C 0.8236(13) 0.6720(10) 0.7309(6) 0.045(3) Uani 1 1 d . . . . .
C02I C 1.0848(11) -0.0482(8) 0.9643(5) 0.036(3) Uani 1 1 d . . . . .
H02I H 1.147439 -0.033818 0.997571 0.043 Uiso 1 1 calc R U . . .
C02J C 0.9035(12) -0.0923(8) 0.8646(5) 0.041(3) Uani 1 1 d . . . . .
H02J H 0.842776 -0.107338 0.830543 0.049 Uiso 1 1 calc R U . . .
C02K C 0.8868(12) 0.2548(10) 0.4872(5) 0.040(3) Uani 1 1 d . . . . .
C02L C 0.7573(12) 0.5585(10) 0.9780(5) 0.044(3) Uani 1 1 d . . . . .
C02M C 0.2869(11) 0.3357(10) 0.6522(5) 0.039(3) Uani 1 1 d . . . . .
C02N C 0.7810(12) 0.2485(9) 0.9236(5) 0.043(3) Uani 1 1 d . . . . .
H02N H 0.739168 0.284938 0.935228 0.052 Uiso 1 1 calc R U . . .
C02O C 0.5542(12) 0.2535(9) 0.7282(5) 0.040(3) Uani 1 1 d . . . . .
H02O H 0.487520 0.203659 0.702854 0.048 Uiso 1 1 calc R U . . .
B02P B 0.4444(11) 0.5983(9) 0.8158(5) 0.028(3) Uani 1 1 d . . . . .
C02Q C 1.2266(13) -0.1521(10) 0.7456(8) 0.067(5) Uani 1 1 d . . . . .
H02A H 1.142512 -0.198552 0.745221 0.101 Uiso 1 1 calc R U . . .
H02C H 1.285734 -0.181261 0.759432 0.101 Uiso 1 1 calc R U . . .
H02D H 1.231560 -0.135596 0.707774 0.101 Uiso 1 1 calc R U . . .
C02R C 0.5323(12) 0.2915(10) 0.7751(5) 0.045(3) Uani 1 1 d . . . . .
H02R H 0.451768 0.267165 0.782196 0.053 Uiso 1 1 calc R U . . .
C02S C 1.0116(11) -0.1458(9) 0.9407(5) 0.042(3) Uani 1 1 d . . . . .
H02S H 1.024218 -0.197342 0.958889 0.051 Uiso 1 1 calc R U . . .
C02T C 0.6306(12) 0.3655(10) 0.8112(6) 0.046(3) Uani 1 1 d . . . . .
H02T H 0.616971 0.390409 0.843748 0.055 Uiso 1 1 calc R U . . .
C02U C 0.5316(13) 0.2530(13) 0.5959(6) 0.058(4) Uani 1 1 d . . . . .
H02U H 0.551859 0.317684 0.610738 0.069 Uiso 1 1 calc R U . . .
C02V C 1.260(2) -0.0798(18) 0.8445(8) 0.117(10) Uani 1 1 d . . . . .
H02E H 1.287895 -0.018985 0.868619 0.175 Uiso 1 1 calc R U . . .
H02F H 1.316462 -0.112006 0.856270 0.175 Uiso 1 1 calc R U . . .
H02G H 1.176165 -0.122537 0.847124 0.175 Uiso 1 1 calc R U . . .
C02W C 0.5652(12) 0.1038(11) 0.5991(6) 0.054(4) Uani 1 1 d . . . . .
H02W H 0.610096 0.067893 0.616296 0.064 Uiso 1 1 calc R U . . .
C02X C 0.5653(17) 0.5755(13) 0.5843(9) 0.083(5) Uani 1 1 d . . . . .
H02P H 0.593635 0.563560 0.622954 0.100 Uiso 1 1 calc R U . . .
H02Q H 0.492843 0.516277 0.565724 0.100 Uiso 1 1 calc R U . . .
C02Y C 1.3885(13) 0.0138(11) 0.7846(8) 0.068(5) Uani 1 1 d . . . . .
H02H H 1.397909 0.018836 0.746137 0.102 Uiso 1 1 calc R U . . .
H02K H 1.449118 -0.008826 0.805644 0.102 Uiso 1 1 calc R U . . .
H02L H 1.402278 0.077601 0.801858 0.102 Uiso 1 1 calc R U . . .
C02Z C 0.4249(17) 0.6454(16) 0.6166(7) 0.096(7) Uani 1 1 d . . . . .
H02V H 0.347479 0.594323 0.595336 0.144 Uiso 1 1 calc R U . . .
H02X H 0.412763 0.705571 0.621707 0.144 Uiso 1 1 calc R U . . .
H02Y H 0.449232 0.625150 0.653114 0.144 Uiso 1 1 calc R U . . .
C030 C 0.4299(17) 0.206(2) 0.5475(7) 0.094(7) Uani 1 1 d . . . . .
H030 H 0.382979 0.239848 0.529771 0.113 Uiso 1 1 calc R U . . .
C031 C 0.864(2) 0.3486(13) 0.4868(7) 0.093(7) Uani 1 1 d . . . . .
H03A H 0.876387 0.376759 0.452001 0.139 Uiso 1 1 calc R U . . .
H03B H 0.921812 0.395141 0.518432 0.139 Uiso 1 1 calc R U . . .
H03C H 0.778614 0.333690 0.489711 0.139 Uiso 1 1 calc R U . . .
C032 C 0.7834(19) 0.1818(13) 0.4433(6) 0.086(6) Uani 1 1 d . . . . .
H03D H 0.703760 0.170600 0.452304 0.128 Uiso 1 1 calc R U . . .
H03E H 0.794421 0.120577 0.442026 0.128 Uiso 1 1 calc R U . . .
H03F H 0.784552 0.206761 0.406989 0.128 Uiso 1 1 calc R U . . .
C033 C 0.5240(18) 0.6621(14) 0.5859(8) 0.085(6) Uani 1 1 d . . . . .
H03J H 0.596776 0.721681 0.603733 0.102 Uiso 1 1 calc R U . . .
H03K H 0.493739 0.673083 0.547259 0.102 Uiso 1 1 calc R U . . .
C034 C 0.4655(14) 0.0621(16) 0.5529(7) 0.085(6) Uani 1 1 d . . . . .
H034 H 0.441780 -0.003600 0.538911 0.102 Uiso 1 1 calc R U . . .
C035 C 0.4023(18) 0.113(2) 0.5276(8) 0.104(8) Uani 1 1 d . . . . .
H035 H 0.337347 0.082804 0.495345 0.125 Uiso 1 1 calc R U . . .
C036 C 1.0064(19) 0.276(2) 0.4698(8) 0.123(10) Uani 1 1 d . . . . .
H03G H 0.999906 0.296659 0.432471 0.185 Uiso 1 1 calc R U . . .
H03H H 1.022706 0.216471 0.469538 0.185 Uiso 1 1 calc R U . . .
H03I H 1.074481 0.326952 0.496214 0.185 Uiso 1 1 calc R U . . .
C037 C 0.664(2) 0.5920(19) 0.5555(11) 0.121(9) Uani 1 1 d . . . . .
H03L H 0.737143 0.649590 0.575199 0.145 Uiso 1 1 calc R U . . .
H03M H 0.636589 0.607244 0.517509 0.145 Uiso 1 1 calc R U . . .
C038 C 0.700(2) 0.5095(17) 0.5513(12) 0.132(10) Uani 1 1 d . . . . .
H03N H 0.636920 0.458654 0.522914 0.198 Uiso 1 1 calc R U . . .
H03O H 0.707280 0.483505 0.587328 0.198 Uiso 1 1 calc R U . . .
H03P H 0.779839 0.531565 0.540890 0.198 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.0562 5.8946 '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
N009 Sb01 Cl02 95.5(2) . . ?
N009 Sb01 N00G 74.9(3) . . ?
N009 Sb01 N00M 74.6(3) . . ?
N00G Sb01 Cl02 91.1(2) . . ?
N00M Sb01 Cl02 90.9(2) . . ?
N00M Sb01 N00G 149.6(3) . . ?
C00S N009 Sb01 119.8(6) . . ?
C00S N009 C00Z 117.4(8) . . ?
C00Z N009 Sb01 119.0(6) . . ?
C00T N00G Sb01 116.0(7) . . ?
C00T N00G C022 124.4(9) . . ?
C022 N00G Sb01 110.6(6) . . ?
C017 N00M Sb01 113.0(6) . . ?
C02C N00M Sb01 118.8(7) . . ?
C02C N00M C017 125.9(9) . . ?
C00X C00S N009 122.7(9) . . ?
C00X C00S C017 120.7(10) . . ?
C017 C00S N009 116.6(8) . . ?
N00G C00T C01Y 122.8(10) . . ?
N00G C00T C02F 117.7(10) . . ?
C02F C00T C01Y 119.5(10) . . ?
C018 C00V B02P 119.4(9) . . ?
C01D C00V C018 115.3(9) . . ?
C01D C00V B02P 124.6(9) . . ?
C00Y C00W C01D 120.0(10) . . ?
C00Y C00W C025 121.1(10) . . ?
C01D C00W C025 118.8(10) . . ?
C00S C00X C01B 117.8(10) . . ?
C00S C00X C01I 120.2(9) . . ?
C01B C00X C01I 121.9(9) . . ?
C00W C00Y H00Y 120.8 . . ?
C012 C00Y C00W 118.3(10) . . ?
C012 C00Y H00Y 120.8 . . ?
C022 C00Z N009 117.3(8) . . ?
C022 C00Z C02D 120.3(9) . . ?
C02D C00Z N009 122.5(9) . . ?
C013 C010 C028 118.2(10) . . ?
C016 C010 C013 121.8(10) . . ?
C016 C010 C028 119.8(10) . . ?
C026 C011 C02C 119.1(10) . . ?
C02J C011 C026 119.7(10) . . ?
C02J C011 C02C 121.2(10) . . ?
C00Y C012 C018 120.9(10) . . ?
C00Y C012 C02M 121.1(10) . . ?
C018 C012 C02M 118.0(10) . . ?
C010 C013 H013 121.8 . . ?
C029 C013 C010 116.5(10) . . ?
C029 C013 H013 121.8 . . ?
H01A C014 H01B 109.5 . . ?
H01A C014 H01C 109.5 . . ?
H01B C014 H01C 109.5 . . ?
C01I C014 H01A 109.5 . . ?
C01I C014 H01B 109.5 . . ?
C01I C014 H01C 109.5 . . ?
C01O C015 H015 118.7 . . ?
C01X C015 H015 118.7 . . ?
C01X C015 C01O 122.6(10) . . ?
C010 C016 H016 118.9 . . ?
C010 C016 C01U 122.2(10) . . ?
C01U C016 H016 118.9 . . ?
C00S C017 N00M 114.7(9) . . ?
C01V C017 N00M 125.7(9) . . ?
C01V C017 C00S 119.5(9) . . ?
C00V C018 H018 119.0 . . ?
C012 C018 C00V 121.9(10) . . ?
C012 C018 H018 119.0 . . ?
C01Q C019 H019 120.9 . . ?
C01Q C019 C01R 118.1(10) . . ?
C01R C019 H019 120.9 . . ?
C01O C01A H01I 120.7 . . ?
C01O C01A C02G 118.6(10) . . ?
C02G C01A H01I 120.7 . . ?
C00X C01B H01D 118.4 . . ?
C02E C01B C00X 123.3(10) . . ?
C02E C01B H01D 118.4 . . ?
H01E C01C H01F 109.5 . . ?
H01E C01C H01G 109.5 . . ?
H01F C01C H01G 109.5 . . ?
C01I C01C H01E 109.5 . . ?
C01I C01C H01F 109.5 . . ?
C01I C01C H01G 109.5 . . ?
C00V C01D C00W 123.4(10) . . ?
C00V C01D H01J 118.3 . . ?
C00W C01D H01J 118.3 . . ?
C01U C01E H01L 119.5 . . ?
C029 C01E H01L 119.5 . . ?
C029 C01E C01U 120.9(10) . . ?
C01G C01F C01K 120.3(10) . . ?
C01G C01F C02C 119.0(10) . . ?
C01K C01F C02C 120.4(10) . . ?
C01F C01G H01H 120.1 . . ?
C01F C01G C02B 119.7(11) . . ?
C02B C01G H01H 120.1 . . ?
C01W C01H C02K 121.3(10) . . ?
C01Z C01H C01W 117.2(10) . . ?
C01Z C01H C02K 121.5(10) . . ?
C00X C01I C01C 106.2(9) . . ?
C014 C01I C00X 112.5(9) . . ?
C014 C01I C01C 106.5(8) . . ?
C02D C01I C00X 111.1(8) . . ?
C02D C01I C014 112.3(9) . . ?
C02D C01I C01C 107.9(9) . . ?
C01F C01K H01K 120.6 . . ?
C01F C01K C027 118.9(11) . . ?
C027 C01K H01K 120.6 . . ?
F007 C01L F00E 105.3(10) . . ?
F007 C01L C01Q 111.3(10) . . ?
F00C C01L F007 107.3(11) . . ?
F00C C01L F00E 105.2(10) . . ?
F00C C01L C01Q 114.0(10) . . ?
F00E C01L C01Q 113.1(11) . . ?
C01S C01M H01M 120.4 . . ?
C01S C01M C02T 119.3(12) . . ?
C02T C01M H01M 120.4 . . ?
C02E C01N C02Q 108.6(10) . . ?
C02V C01N C02E 112.2(10) . . ?
C02V C01N C02Q 110.9(13) . . ?
C02Y C01N C02E 109.6(10) . . ?
C02Y C01N C02Q 109.1(11) . . ?
C02Y C01N C02V 106.4(15) . . ?
C015 C01O C01T 118.1(10) . . ?
C01A C01O C015 121.4(11) . . ?
C01A C01O C01T 120.5(10) . . ?
C01X C01P H01P 118.7 . . ?
C02G C01P H01P 118.7 . . ?
C02G C01P C01X 122.6(10) . . ?
C019 C01Q C01L 118.5(10) . . ?
C02A C01Q C019 121.5(10) . . ?
C02A C01Q C01L 120.0(11) . . ?
C019 C01R C02L 118.0(10) . . ?
C020 C01R C019 120.2(10) . . ?
C020 C01R C02L 121.9(10) . . ?
C01M C01S H01S 119.5 . . ?
C01M C01S C02F 121.1(12) . . ?
C02F C01S H01S 119.5 . . ?
F003 C01T F00A 106.3(10) . . ?
F003 C01T F00F 106.0(11) . . ?
F003 C01T C01O 112.9(10) . . ?
F00A C01T C01O 111.4(11) . . ?
F00F C01T F00A 107.1(9) . . ?
F00F C01T C01O 112.7(10) . . ?
C016 C01U C01E 115.2(10) . . ?
C016 C01U B02P 122.5(10) . . ?
C01E C01U B02P 121.6(9) . . ?
C017 C01V H01V 119.5 . . ?
C02E C01V C017 121.1(10) . . ?
C02E C01V H01V 119.5 . . ?
C01H C01W H01W 117.9 . . ?
C02D C01W C01H 124.3(10) . . ?
C02D C01W H01W 117.9 . . ?
C015 C01X C01P 114.2(9) . . ?
C015 C01X B02P 122.2(9) . . ?
C01P C01X B02P 122.7(10) . . ?
C02U C01Y C00T 120.5(12) . . ?
C02U C01Y C02W 121.9(13) . . ?
C02W C01Y C00T 117.2(11) . . ?
C01H C01Z H01Z 120.6 . . ?
C01H C01Z C022 118.9(10) . . ?
C022 C01Z H01Z 120.6 . . ?
C01R C020 H020 118.5 . . ?
C01R C020 C023 122.9(10) . . ?
C023 C020 H020 118.5 . . ?
F004 C021 F005 105.6(9) . . ?
F004 C021 C029 112.6(9) . . ?
F005 C021 C029 111.9(10) . . ?
F00O C021 F004 107.4(10) . . ?
F00O C021 F005 106.1(10) . . ?
F00O C021 C029 112.8(10) . . ?
C00Z C022 N00G 116.5(9) . . ?
C00Z C022 C01Z 122.2(9) . . ?
C01Z C022 N00G 120.7(9) . . ?
C020 C023 C02A 115.9(10) . . ?
C020 C023 B02P 121.2(9) . . ?
C02A C023 B02P 122.3(10) . . ?
C02J C024 H024 119.5 . . ?
C02S C024 H024 119.5 . . ?
C02S C024 C02J 121.0(12) . . ?
F00J C025 C00W 114.0(10) . . ?
F00Q C025 F00J 101.7(10) . . ?
F00Q C025 C00W 114.1(10) . . ?
F01J C025 F00J 103.9(10) . . ?
F01J C025 F00Q 107.7(11) . . ?
F01J C025 C00W 114.2(9) . . ?
C011 C026 H026 119.6 . . ?
C02I C026 C011 120.7(12) . . ?
C02I C026 H026 119.6 . . ?
C01K C027 H027 119.8 . . ?
C02N C027 C01K 120.4(12) . . ?
C02N C027 H027 119.8 . . ?
F00D C028 C010 112.7(9) . . ?
F00H C028 F00D 105.4(10) . . ?
F00H C028 C010 113.0(9) . . ?
F00U C028 F00D 105.5(10) . . ?
F00U C028 F00H 106.2(10) . . ?
F00U C028 C010 113.5(10) . . ?
C013 C029 C021 117.9(10) . . ?
C01E C029 C013 123.2(10) . . ?
C01E C029 C021 118.7(10) . . ?
C01Q C02A C023 121.3(10) . . ?
C01Q C02A H02M 119.3 . . ?
C023 C02A H02M 119.3 . . ?
C01G C02B H02B 120.2 . . ?
C02N C02B C01G 119.7(11) . . ?
C02N C02B H02B 120.2 . . ?
N00M C02C C011 125.8(10) . . ?
N00M C02C C01F 115.9(9) . . ?
C011 C02C C01F 118.2(9) . . ?
C00Z C02D C01I 121.0(9) . . ?
C00Z C02D C01W 116.7(10) . . ?
C01W C02D C01I 122.2(9) . . ?
C01B C02E C01N 121.6(10) . . ?
C01B C02E C01V 117.5(10) . . ?
C01V C02E C01N 120.9(10) . . ?
C01S C02F C00T 121.1(10) . . ?
C02O C02F C00T 120.3(11) . . ?
C02O C02F C01S 118.5(10) . . ?
C01A C02G C01P 120.6(10) . . ?
C01A C02G C02H 120.9(10) . . ?
C01P C02G C02H 118.6(11) . . ?
F00L C02H F00N 106.8(11) . . ?
F00L C02H F00P 108.5(12) . . ?
F00L C02H C02G 113.1(11) . . ?
F00N C02H C02G 111.6(11) . . ?
F00P C02H F00N 102.9(12) . . ?
F00P C02H C02G 113.2(11) . . ?
C026 C02I H02I 120.7 . . ?
C026 C02I C02S 118.5(11) . . ?
C02S C02I H02I 120.7 . . ?
C011 C02J H02J 120.4 . . ?
C024 C02J C011 119.2(12) . . ?
C024 C02J H02J 120.4 . . ?
C01H C02K C031 112.9(10) . . ?
C032 C02K C01H 109.6(11) . . ?
C032 C02K C031 106.6(13) . . ?
C032 C02K C036 107.9(15) . . ?
C036 C02K C01H 111.6(11) . . ?
C036 C02K C031 108.0(15) . . ?
F008 C02L F00K 106.5(11) . . ?
F008 C02L F00R 103.4(11) . . ?
F008 C02L C01R 116.2(10) . . ?
F00K C02L F00R 103.6(11) . . ?
F00K C02L C01R 114.1(11) . . ?
F00R C02L C01R 111.8(11) . . ?
F006 C02M C012 113.3(10) . . ?
F00B C02M F006 105.5(10) . . ?
F00B C02M F00I 106.1(10) . . ?
F00B C02M C012 112.8(10) . . ?
F00I C02M F006 106.4(10) . . ?
F00I C02M C012 112.1(10) . . ?
C027 C02N C02B 120.8(12) . . ?
C027 C02N H02N 119.6 . . ?
C02B C02N H02N 119.6 . . ?
C02F C02O H02O 119.6 . . ?
C02F C02O C02R 120.8(12) . . ?
C02R C02O H02O 119.6 . . ?
C01U B02P C00V 112.0(9) . . ?
C01X B02P C00V 102.4(8) . . ?
C01X B02P C01U 112.2(9) . . ?
C023 B02P C00V 113.9(9) . . ?
C023 B02P C01U 101.9(9) . . ?
C023 B02P C01X 114.8(9) . . ?
C01N C02Q H02A 109.5 . . ?
C01N C02Q H02C 109.5 . . ?
C01N C02Q H02D 109.5 . . ?
H02A C02Q H02C 109.5 . . ?
H02A C02Q H02D 109.5 . . ?
H02C C02Q H02D 109.5 . . ?
C02O C02R H02R 120.6 . . ?
C02T C02R C02O 118.8(12) . . ?
C02T C02R H02R 120.6 . . ?
C024 C02S C02I 120.8(12) . . ?
C024 C02S H02S 119.6 . . ?
C02I C02S H02S 119.6 . . ?
C01M C02T C02R 121.4(12) . . ?
C01M C02T H02T 119.3 . . ?
C02R C02T H02T 119.3 . . ?
C01Y C02U H02U 121.2 . . ?
C01Y C02U C030 117.6(16) . . ?
C030 C02U H02U 121.2 . . ?
C01N C02V H02E 109.5 . . ?
C01N C02V H02F 109.5 . . ?
C01N C02V H02G 109.5 . . ?
H02E C02V H02F 109.5 . . ?
H02E C02V H02G 109.5 . . ?
H02F C02V H02G 109.5 . . ?
C01Y C02W H02W 121.2 . . ?
C034 C02W C01Y 117.6(16) . . ?
C034 C02W H02W 121.2 . . ?
H02P C02X H02Q 107.7 . . ?
C033 C02X H02P 108.8 . . ?
C033 C02X H02Q 108.8 . . ?
C037 C02X H02P 108.8 . . ?
C037 C02X H02Q 108.8 . . ?
C037 C02X C033 113.6(18) . . ?
C01N C02Y H02H 109.5 . . ?
C01N C02Y H02K 109.5 . . ?
C01N C02Y H02L 109.5 . . ?
H02H C02Y H02K 109.5 . . ?
H02H C02Y H02L 109.5 . . ?
H02K C02Y H02L 109.5 . . ?
H02V C02Z H02X 109.5 . . ?
H02V C02Z H02Y 109.5 . . ?
H02X C02Z H02Y 109.5 . . ?
C033 C02Z H02V 109.5 . . ?
C033 C02Z H02X 109.5 . . ?
C033 C02Z H02Y 109.5 . . ?
C02U C030 H030 120.1 . . ?
C035 C030 C02U 119.8(17) . . ?
C035 C030 H030 120.1 . . ?
C02K C031 H03A 109.5 . . ?
C02K C031 H03B 109.5 . . ?
C02K C031 H03C 109.5 . . ?
H03A C031 H03B 109.5 . . ?
H03A C031 H03C 109.5 . . ?
H03B C031 H03C 109.5 . . ?
C02K C032 H03D 109.5 . . ?
C02K C032 H03E 109.5 . . ?
C02K C032 H03F 109.5 . . ?
H03D C032 H03E 109.5 . . ?
H03D C032 H03F 109.5 . . ?
H03E C032 H03F 109.5 . . ?
C02X C033 H03J 108.9 . . ?
C02X C033 H03K 108.9 . . ?
C02Z C033 C02X 113.2(17) . . ?
C02Z C033 H03J 108.9 . . ?
C02Z C033 H03K 108.9 . . ?
H03J C033 H03K 107.7 . . ?
C02W C034 H034 119.1 . . ?
C035 C034 C02W 122(2) . . ?
C035 C034 H034 119.1 . . ?
C030 C035 H035 119.5 . . ?
C034 C035 C030 121.1(18) . . ?
C034 C035 H035 119.5 . . ?
C02K C036 H03G 109.5 . . ?
C02K C036 H03H 109.5 . . ?
C02K C036 H03I 109.5 . . ?
H03G C036 H03H 109.5 . . ?
H03G C036 H03I 109.5 . . ?
H03H C036 H03I 109.5 . . ?
C02X C037 H03L 108.6 . . ?
C02X C037 H03M 108.6 . . ?
C02X C037 C038 114(2) . . ?
H03L C037 H03M 107.6 . . ?
C038 C037 H03L 108.6 . . ?
C038 C037 H03M 108.6 . . ?
C037 C038 H03N 109.5 . . ?
C037 C038 H03O 109.5 . . ?
C037 C038 H03P 109.5 . . ?
H03N C038 H03O 109.5 . . ?
H03N C038 H03P 109.5 . . ?
H03O C038 H03P 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb01 Cl02 2.363(3) . ?
Sb01 N009 2.054(8) . ?
Sb01 N00G 2.303(9) . ?
Sb01 N00M 2.265(8) . ?
F003 C01T 1.316(14) . ?
F004 C021 1.335(13) . ?
F005 C021 1.349(14) . ?
F006 C02M 1.353(13) . ?
F007 C01L 1.333(14) . ?
F008 C02L 1.325(14) . ?
N009 C00S 1.411(13) . ?
N009 C00Z 1.414(12) . ?
F00A C01T 1.352(14) . ?
F00B C02M 1.344(14) . ?
F00C C01L 1.330(13) . ?
F00D C028 1.332(13) . ?
F00E C01L 1.341(14) . ?
F00F C01T 1.333(13) . ?
N00G C00T 1.302(13) . ?
N00G C022 1.426(12) . ?
F00H C028 1.323(13) . ?
F00I C02M 1.345(14) . ?
F00J C025 1.344(14) . ?
F00K C02L 1.332(15) . ?
F00L C02H 1.301(14) . ?
N00M C017 1.425(12) . ?
N00M C02C 1.308(13) . ?
F00N C02H 1.329(15) . ?
F00O C021 1.308(14) . ?
F00P C02H 1.314(15) . ?
F00Q C025 1.332(14) . ?
F00R C02L 1.360(15) . ?
C00S C00X 1.389(14) . ?
C00S C017 1.398(14) . ?
C00T C01Y 1.491(16) . ?
C00T C02F 1.460(15) . ?
F00U C028 1.323(13) . ?
C00V C018 1.400(13) . ?
C00V C01D 1.376(14) . ?
C00V B02P 1.642(15) . ?
C00W C00Y 1.381(14) . ?
C00W C01D 1.385(14) . ?
C00W C025 1.477(15) . ?
C00X C01B 1.393(15) . ?
C00X C01I 1.533(14) . ?
C00Y H00Y 0.9500 . ?
C00Y C012 1.369(15) . ?
C00Z C022 1.375(14) . ?
C00Z C02D 1.390(13) . ?
C010 C013 1.382(15) . ?
C010 C016 1.373(15) . ?
C010 C028 1.507(15) . ?
C011 C026 1.406(15) . ?
C011 C02C 1.476(14) . ?
C011 C02J 1.397(16) . ?
C012 C018 1.391(14) . ?
C012 C02M 1.489(16) . ?
C013 H013 0.9500 . ?
C013 C029 1.375(16) . ?
C014 H01A 0.9800 . ?
C014 H01B 0.9800 . ?
C014 H01C 0.9800 . ?
C014 C01I 1.524(14) . ?
C015 H015 0.9500 . ?
C015 C01O 1.405(15) . ?
C015 C01X 1.403(14) . ?
C016 H016 0.9500 . ?
C016 C01U 1.406(14) . ?
C017 C01V 1.396(14) . ?
C018 H018 0.9500 . ?
C019 H019 0.9500 . ?
C019 C01Q 1.388(16) . ?
C019 C01R 1.400(15) . ?
C01A H01I 0.9500 . ?
C01A C01O 1.354(16) . ?
C01A C02G 1.378(16) . ?
C01B H01D 0.9500 . ?
C01B C02E 1.390(15) . ?
C01C H01E 0.9800 . ?
C01C H01F 0.9800 . ?
C01C H01G 0.9800 . ?
C01C C01I 1.585(15) . ?
C01D H01J 0.9500 . ?
C01E H01L 0.9500 . ?
C01E C01U 1.414(15) . ?
C01E C029 1.370(14) . ?
C01F C01G 1.383(15) . ?
C01F C01K 1.398(15) . ?
C01F C02C 1.502(15) . ?
C01G H01H 0.9500 . ?
C01G C02B 1.392(16) . ?
C01H C01W 1.418(15) . ?
C01H C01Z 1.382(14) . ?
C01H C02K 1.523(15) . ?
C01I C02D 1.500(14) . ?
F01J C025 1.314(14) . ?
C01K H01K 0.9500 . ?
C01K C027 1.400(16) . ?
C01L C01Q 1.501(16) . ?
C01M H01M 0.9500 . ?
C01M C01S 1.376(16) . ?
C01M C02T 1.385(18) . ?
C01N C02E 1.537(15) . ?
C01N C02Q 1.563(19) . ?
C01N C02V 1.520(19) . ?
C01N C02Y 1.517(19) . ?
C01O C01T 1.506(16) . ?
C01P H01P 0.9500 . ?
C01P C01X 1.409(14) . ?
C01P C02G 1.406(15) . ?
C01Q C02A 1.381(15) . ?
C01R C020 1.372(15) . ?
C01R C02L 1.464(16) . ?
C01S H01S 0.9500 . ?
C01S C02F 1.411(16) . ?
C01U B02P 1.638(15) . ?
C01V H01V 0.9500 . ?
C01V C02E 1.390(15) . ?
C01W H01W 0.9500 . ?
C01W C02D 1.396(14) . ?
C01X B02P 1.628(15) . ?
C01Y C02U 1.365(17) . ?
C01Y C02W 1.410(18) . ?
C01Z H01Z 0.9500 . ?
C01Z C022 1.416(14) . ?
C020 H020 0.9500 . ?
C020 C023 1.405(15) . ?
C021 C029 1.520(15) . ?
C023 C02A 1.411(14) . ?
C023 B02P 1.628(16) . ?
C024 H024 0.9500 . ?
C024 C02J 1.392(16) . ?
C024 C02S 1.357(17) . ?
C026 H026 0.9500 . ?
C026 C02I 1.377(16) . ?
C027 H027 0.9500 . ?
C027 C02N 1.361(18) . ?
C02A H02M 0.9500 . ?
C02B H02B 0.9500 . ?
C02B C02N 1.384(17) . ?
C02F C02O 1.392(16) . ?
C02G C02H 1.505(15) . ?
C02I H02I 0.9500 . ?
C02I C02S 1.420(17) . ?
C02J H02J 0.9500 . ?
C02K C031 1.536(19) . ?
C02K C032 1.50(2) . ?
C02K C036 1.507(19) . ?
C02N H02N 0.9500 . ?
C02O H02O 0.9500 . ?
C02O C02R 1.398(16) . ?
C02Q H02A 0.9800 . ?
C02Q H02C 0.9800 . ?
C02Q H02D 0.9800 . ?
C02R H02R 0.9500 . ?
C02R C02T 1.391(19) . ?
C02S H02S 0.9500 . ?
C02T H02T 0.9500 . ?
C02U H02U 0.9500 . ?
C02U C030 1.46(2) . ?
C02V H02E 0.9800 . ?
C02V H02F 0.9800 . ?
C02V H02G 0.9800 . ?
C02W H02W 0.9500 . ?
C02W C034 1.400(19) . ?
C02X H02P 0.9900 . ?
C02X H02Q 0.9900 . ?
C02X C033 1.56(3) . ?
C02X C037 1.45(3) . ?
C02Y H02H 0.9800 . ?
C02Y H02K 0.9800 . ?
C02Y H02L 0.9800 . ?
C02Z H02V 0.9800 . ?
C02Z H02X 0.9800 . ?
C02Z H02Y 0.9800 . ?
C02Z C033 1.49(2) . ?
C030 H030 0.9500 . ?
C030 C035 1.36(3) . ?
C031 H03A 0.9800 . ?
C031 H03B 0.9800 . ?
C031 H03C 0.9800 . ?
C032 H03D 0.9800 . ?
C032 H03E 0.9800 . ?
C032 H03F 0.9800 . ?
C033 H03J 0.9900 . ?
C033 H03K 0.9900 . ?
C034 H034 0.9500 . ?
C034 C035 1.35(3) . ?
C035 H035 0.9500 . ?
C036 H03G 0.9800 . ?
C036 H03H 0.9800 . ?
C036 H03I 0.9800 . ?
C037 H03L 0.9900 . ?
C037 H03M 0.9900 . ?
C037 C038 1.47(3) . ?
C038 H03N 0.9800 . ?
C038 H03O 0.9800 . ?
C038 H03P 0.9800 . ?
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
Sb01 N009 C00S C00X -170.0(8) . . . . ?
Sb01 N009 C00S C017 8.8(12) . . . . ?
Sb01 N009 C00Z C022 -10.8(13) . . . . ?
Sb01 N009 C00Z C02D 169.1(8) . . . . ?
Sb01 N00G C00T C01Y -135.4(9) . . . . ?
Sb01 N00G C00T C02F 43.0(12) . . . . ?
Sb01 N00G C022 C00Z 8.7(12) . . . . ?
Sb01 N00G C022 C01Z -162.4(9) . . . . ?
Sb01 N00M C017 C00S -8.8(11) . . . . ?
Sb01 N00M C017 C01V 167.3(8) . . . . ?
Sb01 N00M C02C C011 156.9(9) . . . . ?
Sb01 N00M C02C C01F -19.8(13) . . . . ?
F004 C021 C029 C013 41.1(15) . . . . ?
F004 C021 C029 C01E -143.1(10) . . . . ?
F005 C021 C029 C013 159.8(10) . . . . ?
F005 C021 C029 C01E -24.4(15) . . . . ?
F007 C01L C01Q C019 -75.0(15) . . . . ?
F007 C01L C01Q C02A 102.4(13) . . . . ?
N009 C00S C00X C01B 177.5(10) . . . . ?
N009 C00S C00X C01I -5.1(16) . . . . ?
N009 C00S C017 N00M 0.9(14) . . . . ?
N009 C00S C017 C01V -175.5(9) . . . . ?
N009 C00Z C022 N00G 0.2(15) . . . . ?
N009 C00Z C022 C01Z 171.2(10) . . . . ?
N009 C00Z C02D C01I 7.6(16) . . . . ?
N009 C00Z C02D C01W -174.8(10) . . . . ?
F00C C01L C01Q C019 163.4(11) . . . . ?
F00C C01L C01Q C02A -19.2(17) . . . . ?
F00E C01L C01Q C019 43.2(16) . . . . ?
F00E C01L C01Q C02A -139.4(11) . . . . ?
N00G C00T C01Y C02U -135.0(12) . . . . ?
N00G C00T C01Y C02W 51.4(16) . . . . ?
N00G C00T C02F C01S 31.7(16) . . . . ?
N00G C00T C02F C02O -145.5(11) . . . . ?
N00M C017 C01V C02E -179.4(10) . . . . ?
F00O C021 C029 C013 -80.7(13) . . . . ?
F00O C021 C029 C01E 95.1(13) . . . . ?
C00S N009 C00Z C022 -169.0(10) . . . . ?
C00S N009 C00Z C02D 10.9(15) . . . . ?
C00S C00X C01B C02E -0.8(17) . . . . ?
C00S C00X C01I C014 148.2(10) . . . . ?
C00S C00X C01I C01C -95.7(11) . . . . ?
C00S C00X C01I C02D 21.3(14) . . . . ?
C00S C017 C01V C02E -3.5(16) . . . . ?
C00T N00G C022 C00Z -136.9(11) . . . . ?
C00T N00G C022 C01Z 52.0(16) . . . . ?
C00T C01Y C02U C030 -175.7(12) . . . . ?
C00T C01Y C02W C034 175.1(12) . . . . ?
C00T C02F C02O C02R 175.0(11) . . . . ?
C00W C00Y C012 C018 3.7(16) . . . . ?
C00W C00Y C012 C02M -177.5(10) . . . . ?
C00X C00S C017 N00M 179.7(10) . . . . ?
C00X C00S C017 C01V 3.3(16) . . . . ?
C00X C01B C02E C01N -178.0(11) . . . . ?
C00X C01B C02E C01V 0.6(17) . . . . ?
C00X C01I C02D C00Z -22.5(15) . . . . ?
C00X C01I C02D C01W 160.0(11) . . . . ?
C00Y C00W C01D C00V -1.3(16) . . . . ?
C00Y C00W C025 F00J -127.1(12) . . . . ?
C00Y C00W C025 F00Q -10.9(15) . . . . ?
C00Y C00W C025 F01J 113.7(13) . . . . ?
C00Y C012 C018 C00V -2.0(17) . . . . ?
C00Y C012 C02M F006 13.8(16) . . . . ?
C00Y C012 C02M F00B -106.1(12) . . . . ?
C00Y C012 C02M F00I 134.2(11) . . . . ?
C00Z N009 C00S C00X -11.9(15) . . . . ?
C00Z N009 C00S C017 166.8(9) . . . . ?
C010 C013 C029 C01E 3.6(16) . . . . ?
C010 C013 C029 C021 179.2(10) . . . . ?
C010 C016 C01U C01E -0.2(16) . . . . ?
C010 C016 C01U B02P 170.7(10) . . . . ?
C011 C026 C02I C02S -2.5(17) . . . . ?
C013 C010 C016 C01U 1.1(17) . . . . ?
C013 C010 C028 F00D -160.5(10) . . . . ?
C013 C010 C028 F00H 80.2(13) . . . . ?
C013 C010 C028 F00U -40.7(15) . . . . ?
C014 C01I C02D C00Z -149.5(10) . . . . ?
C014 C01I C02D C01W 33.0(15) . . . . ?
C015 C01O C01T F003 -37.9(16) . . . . ?
C015 C01O C01T F00A 81.7(13) . . . . ?
C015 C01O C01T F00F -157.9(11) . . . . ?
C015 C01X B02P C00V 78.5(12) . . . . ?
C015 C01X B02P C01U -41.8(14) . . . . ?
C015 C01X B02P C023 -157.5(10) . . . . ?
C016 C010 C013 C029 -2.6(16) . . . . ?
C016 C010 C028 F00D 23.9(15) . . . . ?
C016 C010 C028 F00H -95.4(13) . . . . ?
C016 C010 C028 F00U 143.7(11) . . . . ?
C016 C01U B02P C00V 37.2(15) . . . . ?
C016 C01U B02P C01X 151.8(10) . . . . ?
C016 C01U B02P C023 -84.9(12) . . . . ?
C017 N00M C02C C011 -4.2(18) . . . . ?
C017 N00M C02C C01F 179.1(9) . . . . ?
C017 C00S C00X C01B -1.2(16) . . . . ?
C017 C00S C00X C01I 176.2(10) . . . . ?
C017 C01V C02E C01B 1.6(16) . . . . ?
C017 C01V C02E C01N -179.8(10) . . . . ?
C018 C00V C01D C00W 2.9(15) . . . . ?
C018 C00V B02P C01U -160.8(9) . . . . ?
C018 C00V B02P C01X 78.7(11) . . . . ?
C018 C00V B02P C023 -45.8(13) . . . . ?
C018 C012 C02M F006 -167.4(10) . . . . ?
C018 C012 C02M F00B 72.8(13) . . . . ?
C018 C012 C02M F00I -47.0(15) . . . . ?
C019 C01Q C02A C023 -1.8(18) . . . . ?
C019 C01R C020 C023 -0.8(16) . . . . ?
C019 C01R C02L F008 -45.4(16) . . . . ?
C019 C01R C02L F00K -170.0(11) . . . . ?
C019 C01R C02L F00R 73.0(14) . . . . ?
C01A C01O C01T F003 141.6(12) . . . . ?
C01A C01O C01T F00A -98.9(13) . . . . ?
C01A C01O C01T F00F 21.6(17) . . . . ?
C01A C02G C02H F00L -7.8(18) . . . . ?
C01A C02G C02H F00N -128.2(13) . . . . ?
C01A C02G C02H F00P 116.2(13) . . . . ?
C01B C00X C01I C014 -34.5(15) . . . . ?
C01B C00X C01I C01C 81.6(13) . . . . ?
C01B C00X C01I C02D -161.3(10) . . . . ?
C01C C01I C02D C00Z 93.5(12) . . . . ?
C01C C01I C02D C01W -84.0(13) . . . . ?
C01D C00V C018 C012 -1.3(15) . . . . ?
C01D C00V B02P C01U 28.4(14) . . . . ?
C01D C00V B02P C01X -92.0(11) . . . . ?
C01D C00V B02P C023 143.4(10) . . . . ?
C01D C00W C00Y C012 -2.1(15) . . . . ?
C01D C00W C025 F00J 55.7(14) . . . . ?
C01D C00W C025 F00Q 171.9(11) . . . . ?
C01D C00W C025 F01J -63.5(15) . . . . ?
C01E C01U B02P C00V -152.4(10) . . . . ?
C01E C01U B02P C01X -37.9(14) . . . . ?
C01E C01U B02P C023 85.4(12) . . . . ?
C01F C01G C02B C02N -3.3(18) . . . . ?
C01F C01K C027 C02N -3.9(18) . . . . ?
C01G C01F C01K C027 0.3(16) . . . . ?
C01G C01F C02C N00M 117.5(11) . . . . ?
C01G C01F C02C C011 -59.4(14) . . . . ?
C01G C02B C02N C027 -0.3(19) . . . . ?
C01H C01W C02D C00Z 0.0(18) . . . . ?
C01H C01W C02D C01I 177.5(11) . . . . ?
C01H C01Z C022 N00G 177.6(10) . . . . ?
C01H C01Z C022 C00Z 7.0(17) . . . . ?
C01I C00X C01B C02E -178.1(10) . . . . ?
C01K C01F C01G C02B 3.3(17) . . . . ?
C01K C01F C02C N00M -56.0(14) . . . . ?
C01K C01F C02C C011 127.1(11) . . . . ?
C01K C027 C02N C02B 4(2) . . . . ?
C01L C01Q C02A C023 -179.2(11) . . . . ?
C01M C01S C02F C00T -176.6(11) . . . . ?
C01M C01S C02F C02O 0.7(17) . . . . ?
C01O C015 C01X C01P 0.1(15) . . . . ?
C01O C015 C01X B02P -169.5(11) . . . . ?
C01O C01A C02G C01P -0.6(17) . . . . ?
C01O C01A C02G C02H 178.9(12) . . . . ?
C01P C01X B02P C00V -90.2(12) . . . . ?
C01P C01X B02P C01U 149.5(10) . . . . ?
C01P C01X B02P C023 33.8(14) . . . . ?
C01P C02G C02H F00L 171.7(11) . . . . ?
C01P C02G C02H F00N 51.2(16) . . . . ?
C01P C02G C02H F00P -64.3(16) . . . . ?
C01Q C019 C01R C020 1.0(16) . . . . ?
C01Q C019 C01R C02L -177.9(11) . . . . ?
C01R C019 C01Q C01L 177.7(11) . . . . ?
C01R C019 C01Q C02A 0.3(17) . . . . ?
C01R C020 C023 C02A -0.7(15) . . . . ?
C01R C020 C023 B02P 170.8(10) . . . . ?
C01S C01M C02T C02R -3.2(19) . . . . ?
C01S C02F C02O C02R -2.2(18) . . . . ?
C01U C01E C029 C013 -2.9(17) . . . . ?
C01U C01E C029 C021 -178.4(10) . . . . ?
C01W C01H C01Z C022 -1.9(16) . . . . ?
C01W C01H C02K C031 -162.5(14) . . . . ?
C01W C01H C02K C032 78.9(16) . . . . ?
C01W C01H C02K C036 -40.6(19) . . . . ?
C01X C015 C01O C01A 0.2(18) . . . . ?
C01X C015 C01O C01T 179.6(11) . . . . ?
C01X C01P C02G C01A 0.9(17) . . . . ?
C01X C01P C02G C02H -178.6(11) . . . . ?
C01Y C00T C02F C01S -149.8(11) . . . . ?
C01Y C00T C02F C02O 33.0(16) . . . . ?
C01Y C02U C030 C035 1(2) . . . . ?
C01Y C02W C034 C035 1(2) . . . . ?
C01Z C01H C01W C02D -1.5(18) . . . . ?
C01Z C01H C02K C031 15.6(18) . . . . ?
C01Z C01H C02K C032 -103.0(15) . . . . ?
C01Z C01H C02K C036 137.5(16) . . . . ?
C020 C01R C02L F008 135.8(12) . . . . ?
C020 C01R C02L F00K 11.1(17) . . . . ?
C020 C01R C02L F00R -105.9(13) . . . . ?
C020 C023 C02A C01Q 2.0(15) . . . . ?
C020 C023 B02P C00V 160.0(9) . . . . ?
C020 C023 B02P C01U -79.2(11) . . . . ?
C020 C023 B02P C01X 42.3(14) . . . . ?
C022 N00G C00T C01Y 8.6(17) . . . . ?
C022 N00G C00T C02F -172.9(10) . . . . ?
C022 C00Z C02D C01I -172.6(10) . . . . ?
C022 C00Z C02D C01W 5.0(16) . . . . ?
C025 C00W C00Y C012 -179.3(10) . . . . ?
C025 C00W C01D C00V 176.0(10) . . . . ?
C026 C011 C02C N00M 114.8(13) . . . . ?
C026 C011 C02C C01F -68.6(13) . . . . ?
C026 C011 C02J C024 0.0(17) . . . . ?
C026 C02I C02S C024 1.5(18) . . . . ?
C028 C010 C013 C029 -178.2(9) . . . . ?
C028 C010 C016 C01U 176.5(10) . . . . ?
C029 C01E C01U C016 1.1(15) . . . . ?
C029 C01E C01U B02P -169.9(10) . . . . ?
C02A C023 B02P C00V -29.1(14) . . . . ?
C02A C023 B02P C01U 91.7(11) . . . . ?
C02A C023 B02P C01X -146.7(10) . . . . ?
C02C N00M C017 C00S 153.3(11) . . . . ?
C02C N00M C017 C01V -30.6(17) . . . . ?
C02C C011 C026 C02I -178.2(10) . . . . ?
C02C C011 C02J C024 180.0(11) . . . . ?
C02C C01F C01G C02B -170.2(10) . . . . ?
C02C C01F C01K C027 173.7(10) . . . . ?
C02D C00Z C022 N00G -179.7(10) . . . . ?
C02D C00Z C022 C01Z -8.7(17) . . . . ?
C02F C00T C01Y C02U 46.6(16) . . . . ?
C02F C00T C01Y C02W -127.0(12) . . . . ?
C02F C02O C02R C02T 1.0(19) . . . . ?
C02G C01A C01O C015 0.1(18) . . . . ?
C02G C01A C01O C01T -179.4(11) . . . . ?
C02G C01P C01X C015 -0.6(15) . . . . ?
C02G C01P C01X B02P 168.9(10) . . . . ?
C02J C011 C026 C02I 1.8(16) . . . . ?
C02J C011 C02C N00M -65.2(16) . . . . ?
C02J C011 C02C C01F 111.4(12) . . . . ?
C02J C024 C02S C02I 0.2(19) . . . . ?
C02K C01H C01W C02D 176.7(11) . . . . ?
C02K C01H C01Z C022 179.9(11) . . . . ?
C02L C01R C020 C023 178.1(10) . . . . ?
C02M C012 C018 C00V 179.1(10) . . . . ?
C02O C02R C02T C01M 2(2) . . . . ?
B02P C00V C018 C012 -172.9(10) . . . . ?
B02P C00V C01D C00W 174.0(10) . . . . ?
B02P C023 C02A C01Q -169.4(10) . . . . ?
C02Q C01N C02E C01B -41.5(15) . . . . ?
C02Q C01N C02E C01V 139.9(12) . . . . ?
C02S C024 C02J C011 -1.0(19) . . . . ?
C02T C01M C01S C02F 2.0(18) . . . . ?
C02U C01Y C02W C034 1(2) . . . . ?
C02U C030 C035 C034 2(3) . . . . ?
C02V C01N C02E C01B -164.5(15) . . . . ?
C02V C01N C02E C01V 17.0(19) . . . . ?
C02W C01Y C02U C030 -2(2) . . . . ?
C02W C034 C035 C030 -3(3) . . . . ?
C02Y C01N C02E C01B 77.6(15) . . . . ?
C02Y C01N C02E C01V -101.0(13) . . . . ?
C033 C02X C037 C038 -177(2) . . . . ?
C037 C02X C033 C02Z -178.7(18) . . . . ?
