#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:59:44 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178798 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/52/4105225.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_4105225
loop_
_publ_author_name
'Gang Hu'
'Li Huang'
'Rui H. Huang'
'William D. Wulff'
_publ_section_title
;
 Evidence for a Boroxinate Based Brønsted Acid Derivative of VAPOL as
 the Active Catalyst in the Catalytic Asymmetric Aziridination Reaction
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15615
_journal_page_last               15617
_journal_paper_doi               10.1021/ja904589k
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C59 H49.25 B3 Cl3.25 N O7 S0.75'
_chemical_formula_weight         1055.93
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.311(3)
_cell_length_b                   18.360(4)
_cell_length_c                   21.044(4)
_cell_measurement_temperature    173(2)
_cell_volume                     5529(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0660
_diffrn_reflns_av_sigmaI/netI    0.0690
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            64900
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    0.259
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_F_000             2194
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.106
_refine_diff_density_min         -0.757
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.14(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.413
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     661
_refine_ls_number_reflns         13458
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.419
_refine_ls_R_factor_all          0.1545
_refine_ls_R_factor_gt           0.0895
_refine_ls_shift/su_max          8.540
_refine_ls_shift/su_mean         0.338
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2242
_refine_ls_wR_factor_ref         0.2450
_reflns_number_gt                7632
_reflns_number_total             13458
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja904589k_si_001.cif
_cod_data_source_block           wf081606
_cod_original_cell_volume        5529.1(19)
_cod_database_code               4105225
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
O1 O 0.16399(18) 0.76370(14) 0.96844(12) 0.0326(6) Uani 1 1 d .
C2 C 0.1377(3) 0.6997(2) 0.94080(19) 0.0343(9) Uani 1 1 d .
C3 C 0.0943(3) 0.6475(2) 0.97863(19) 0.0342(9) Uani 1 1 d .
C4 C 0.0832(3) 0.6638(2) 1.04834(18) 0.0311(9) Uani 1 1 d .
C5 C 0.0361(3) 0.7296(2) 1.06460(18) 0.0319(9) Uani 1 1 d .
O6 O 0.01037(19) 0.77428(14) 1.01592(12) 0.0323(6) Uani 1 1 d .
B7 B 0.0856(3) 0.8146(2) 0.9834(2) 0.0348(11) Uani 1 1 d .
O8 O 0.1261(2) 0.87035(14) 1.02575(13) 0.0366(7) Uani 1 1 d .
B9 B 0.1174(4) 0.9419(3) 1.0129(3) 0.0477(13) Uani 1 1 d .
O10 O 0.0780(3) 0.96718(14) 0.95871(15) 0.0783(11) Uani 1 1 d .
B11 B 0.0431(4) 0.9167(3) 0.9145(3) 0.0497(14) Uani 1 1 d .
O12 O 0.04531(19) 0.84548(14) 0.92588(13) 0.0359(6) Uani 1 1 d .
O13 O 0.1508(3) 0.99615(19) 1.05185(19) 0.0753(12) Uani 1 1 d .
C14 C 0.1861(4) 0.9911(3) 1.1103(3) 0.0549(13) Uani 1 1 d .
C15 C 0.1294(4) 0.9706(3) 1.1610(3) 0.0636(15) Uani 1 1 d .
H15A H 0.0677 0.9569 1.1539 0.076 Uiso 1 1 calc R
C16 C 0.1658(6) 0.9709(3) 1.2226(3) 0.0767(18) Uani 1 1 d .
H16A H 0.1277 0.9583 1.2566 0.092 Uiso 1 1 calc R
C17 C 0.2557(7) 0.9892(3) 1.2331(3) 0.088(2) Uani 1 1 d .
H17A H 0.2794 0.9889 1.2743 0.105 Uiso 1 1 calc R
C18 C 0.3135(5) 1.0088(3) 1.1820(4) 0.085(2) Uani 1 1 d .
H18A H 0.3759 1.0204 1.1891 0.102 Uiso 1 1 calc R
C19 C 0.2771(4) 1.0109(3) 1.1207(3) 0.0716(17) Uani 1 1 d .
H19A H 0.3144 1.0257 1.0869 0.086 Uiso 1 1 calc R
O20 O 0.0057(3) 0.94960(18) 0.86262(16) 0.0664(10) Uani 1 1 d .
C21 C -0.0252(4) 0.9135(2) 0.8084(2) 0.0470(12) Uani 1 1 d .
C22 C -0.1169(4) 0.9245(3) 0.7902(2) 0.0536(13) Uani 1 1 d .
H22A H -0.1571 0.9521 0.8152 0.064 Uiso 1 1 calc R
C23 C -0.1476(4) 0.8935(3) 0.7339(3) 0.0661(16) Uani 1 1 d .
H23A H -0.2090 0.9011 0.7209 0.079 Uiso 1 1 calc R
C24 C -0.0901(4) 0.8524(3) 0.6972(2) 0.0618(14) Uani 1 1 d .
H24A H -0.1123 0.8309 0.6602 0.074 Uiso 1 1 calc R
C25 C 0.0025(4) 0.8428(3) 0.7156(3) 0.0635(14) Uani 1 1 d .
H25A H 0.0428 0.8162 0.6898 0.076 Uiso 1 1 calc R
C26 C 0.0353(4) 0.8725(3) 0.7723(2) 0.0505(12) Uani 1 1 d .
H26A H 0.0966 0.8649 0.7854 0.061 Uiso 1 1 calc R
C27 C 0.1560(3) 0.6863(2) 0.87527(18) 0.0331(9) Uani 1 1 d .
C28 C 0.2068(3) 0.7373(2) 0.8335(2) 0.0423(11) Uani 1 1 d .
C29 C 0.2594(3) 0.7981(3) 0.8547(2) 0.0488(12) Uani 1 1 d .
H29A H 0.2624 0.8086 0.8979 0.059 Uiso 1 1 calc R
C30 C 0.3056(4) 0.8413(3) 0.8124(2) 0.0543(13) Uani 1 1 d .
H30A H 0.3400 0.8806 0.8275 0.065 Uiso 1 1 calc R
C31 C 0.3028(4) 0.8281(3) 0.7480(3) 0.0646(16) Uani 1 1 d .
H31A H 0.3344 0.8586 0.7200 0.078 Uiso 1 1 calc R
C32 C 0.2546(4) 0.7714(3) 0.7262(3) 0.0627(15) Uani 1 1 d .
H32A H 0.2521 0.7633 0.6826 0.075 Uiso 1 1 calc R
C33 C 0.2071(4) 0.7232(3) 0.7674(2) 0.0521(13) Uani 1 1 d .
C34 C 0.1626(4) 0.6581(3) 0.7432(2) 0.0600(15) Uani 1 1 d .
H34A H 0.1618 0.6504 0.6995 0.072 Uiso 1 1 calc R
C35 C 0.1229(4) 0.6088(3) 0.7808(2) 0.0546(13) Uani 1 1 d .
H35A H 0.0972 0.5667 0.7636 0.065 Uiso 1 1 calc R
C36 C 0.1198(3) 0.6214(2) 0.8496(2) 0.0391(10) Uani 1 1 d .
C37 C 0.0766(3) 0.5705(2) 0.8882(2) 0.0415(10) Uani 1 1 d .
H37A H 0.0561 0.5273 0.8699 0.050 Uiso 1 1 calc R
C38 C 0.0624(3) 0.5805(2) 0.9524(2) 0.0360(9) Uani 1 1 d .
C39 C 0.0113(3) 0.5237(2) 0.9894(2) 0.0465(11) Uani 1 1 d .
C40 C 0.0330(4) 0.4494(3) 0.9784(3) 0.0630(14) Uani 1 1 d .
H40A H 0.0795 0.4372 0.9495 0.076 Uiso 1 1 calc R
C41 C -0.0146(6) 0.3950(3) 1.0105(4) 0.088(2) Uani 1 1 d .
H41A H 0.0001 0.3464 1.0029 0.106 Uiso 1 1 calc R
C42 C -0.0810(6) 0.4117(4) 1.0519(4) 0.093(2) Uani 1 1 d .
H42A H -0.1117 0.3746 1.0735 0.112 Uiso 1 1 calc R
C43 C -0.1064(5) 0.4853(3) 1.0639(3) 0.0753(17) Uani 1 1 d .
H43 H -0.1541 0.4967 1.0923 0.090 Uiso 1 1 calc R
C44 C -0.0582(3) 0.5392(2) 1.0325(2) 0.0468(11) Uani 1 1 d .
H44A H -0.0731 0.5876 1.0407 0.056 Uiso 1 1 calc R
C45 C 0.1161(3) 0.6183(2) 1.09611(19) 0.0342(9) Uani 1 1 d .
C46 C 0.1731(3) 0.5510(2) 1.0834(2) 0.0404(10) Uani 1 1 d .
C47 C 0.1533(4) 0.4870(3) 1.1160(3) 0.0557(13) Uani 1 1 d .
H47A H 0.1021 0.4852 1.1432 0.067 Uiso 1 1 calc R
C48 C 0.2083(4) 0.4266(3) 1.1086(3) 0.0739(17) Uani 1 1 d .
H48A H 0.1939 0.3845 1.1312 0.089 Uiso 1 1 calc R
C49 C 0.2833(4) 0.4265(3) 1.0691(3) 0.0685(16) Uani 1 1 d .
H49A H 0.3198 0.3849 1.0645 0.082 Uiso 1 1 calc R
C50 C 0.3047(4) 0.4904(3) 1.0352(2) 0.0538(13) Uani 1 1 d .
H50A H 0.3564 0.4920 1.0085 0.065 Uiso 1 1 calc R
C51 C 0.2488(3) 0.5500(3) 1.0420(2) 0.0440(11) Uani 1 1 d .
H51A H 0.2618 0.5915 1.0182 0.053 Uiso 1 1 calc R
C52 C 0.1008(3) 0.6369(2) 1.1586(2) 0.0391(10) Uani 1 1 d .
H52A H 0.1228 0.6064 1.1906 0.047 Uiso 1 1 calc R
C53 C 0.0529(3) 0.7006(3) 1.1752(2) 0.0426(11) Uani 1 1 d .
C54 C 0.0460(4) 0.7204(3) 1.2415(2) 0.0527(12) Uani 1 1 d .
H54A H 0.0697 0.6891 1.2722 0.063 Uiso 1 1 calc R
C55 C 0.0067(5) 0.7823(3) 1.2591(2) 0.0677(16) Uani 1 1 d .
H55A H 0.0083 0.7955 1.3018 0.081 Uiso 1 1 calc R
C56 C -0.0393(4) 0.8307(3) 1.2133(2) 0.0558(13) Uani 1 1 d .
C57 C -0.0865(5) 0.8912(3) 1.2342(3) 0.0703(16) Uani 1 1 d .
H57A H -0.0864 0.9024 1.2773 0.084 Uiso 1 1 calc R
C58 C -0.1334(5) 0.9349(3) 1.1932(3) 0.077(2) Uani 1 1 d .
H58A H -0.1644 0.9761 1.2080 0.093 Uiso 1 1 calc R
C59 C -0.1348(4) 0.9182(3) 1.1296(3) 0.0563(13) Uani 1 1 d .
H59A H -0.1687 0.9472 1.1017 0.068 Uiso 1 1 calc R
C60 C -0.0860(3) 0.8581(2) 1.1066(2) 0.0472(11) Uani 1 1 d .
H60A H -0.0869 0.8478 1.0633 0.057 Uiso 1 1 calc R
C61 C -0.0356(3) 0.8132(2) 1.1478(2) 0.0419(10) Uani 1 1 d .
C62 C 0.0170(3) 0.7486(2) 1.1289(2) 0.0365(9) Uani 1 1 d .
N101 N -0.1651(2) 0.71633(19) 0.87922(17) 0.0393(8) Uani 1 1 d .
C102 C -0.0834(3) 0.7215(3) 0.8357(2) 0.0525(12) Uani 1 1 d .
H10B H -0.0972 0.7550 0.8020 0.079 Uiso 1 1 calc R
H10C H -0.0703 0.6743 0.8181 0.079 Uiso 1 1 calc R
H10D H -0.0299 0.7383 0.8590 0.079 Uiso 1 1 calc R
C103 C -0.1466(3) 0.6644(3) 0.9314(2) 0.0477(11) Uani 1 1 d .
H10E H -0.1998 0.6625 0.9591 0.072 Uiso 1 1 calc R
H10F H -0.0928 0.6801 0.9550 0.072 Uiso 1 1 calc R
H10G H -0.1352 0.6169 0.9140 0.072 Uiso 1 1 calc R
C104 C -0.1810(3) 0.7894(2) 0.9081(2) 0.0508(12) Uani 1 1 d .
H10H H -0.2348 0.7875 0.9353 0.076 Uiso 1 1 calc R
H10I H -0.1914 0.8245 0.8750 0.076 Uiso 1 1 calc R
H10J H -0.1272 0.8033 0.9324 0.076 Uiso 1 1 calc R
C105 C -0.24643(13) 0.69370(9) 0.84297(7) 0.0498(12) Uani 1 1 d .
H10K H -0.3001 0.6923 0.8703 0.075 Uiso 1 1 calc R
H10L H -0.2357 0.6461 0.8255 0.075 Uiso 1 1 calc R
H10M H -0.2573 0.7277 0.8091 0.075 Uiso 1 1 calc R
C00 C 0.05555(13) 0.11890(9) 0.86943(7) 0.40(2) Uani 0.914(5) 1 d PRD
H00A H 0.0207 0.1067 0.8314 0.477 Uiso 0.914(5) 1 calc PR
H00B H 0.0588 0.0761 0.8963 0.477 Uiso 0.914(5) 1 calc PR
Cl1 Cl -0.00099(13) 0.19381(9) 0.91170(7) 0.1128(9) Uani 0.914(5) 1 d PRD
Cl2 Cl 0.19331(13) 0.15531(9) 0.84510(7) 0.211(2) Uani 0.914(5) 1 d PRD
Cl3 Cl 0.56791(13) 0.31321(9) 0.91330(7) 0.198(3) Uani 0.723(6) 1 d PRD
Cl4 Cl 0.35151(13) 0.35271(9) 0.90160(7) 0.375(8) Uani 0.723(6) 1 d PRD
C01 C 0.46811(13) 0.38941(9) 0.90000(7) 0.168(8) Uani 0.723(6) 1 d PRD
H01A H 0.4738 0.4262 0.9329 0.201 Uiso 0.723(6) 1 calc PR
H01B H 0.4784 0.4130 0.8594 0.201 Uiso 0.723(6) 1 calc PR
S1 S 0.28455(13) 1.22167(9) 1.04251(7) 0.351(8) Uani 0.783(12) 1 d PRD
C04 C 0.13895(13) 1.25627(9) 1.05001(7) 0.204(11) Uani 0.783(12) 1 d PRD
C05 C 0.32099(13) 1.27531(9) 0.97550(7) 1.79(15) Uani 0.783(12) 1 d PRD
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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C2 O1 B7 115.0(3) . .
O1 C2 C3 118.2(3) . .
O1 C2 C27 120.7(4) . .
C3 C2 C27 121.1(4) . .
C2 C3 C38 121.1(4) . .
C2 C3 C4 117.9(3) . .
C38 C3 C4 121.0(4) . .
C45 C4 C5 119.7(4) . .
C45 C4 C3 123.4(4) . .
C5 C4 C3 116.9(3) . .
O6 C5 C4 117.2(3) . .
O6 C5 C62 121.0(4) . .
C4 C5 C62 121.8(4) . .
C5 O6 B7 117.0(3) . .
O12 B7 O8 112.8(3) . .
O12 B7 O6 107.0(3) . .
O8 B7 O6 110.8(3) . .
O12 B7 O1 111.5(3) . .
O8 B7 O1 105.4(3) . .
O6 B7 O1 109.4(3) . .
B9 O8 B7 121.2(4) . .
O8 B9 O10 122.8(4) . .
O8 B9 O13 123.7(5) . .
O10 B9 O13 113.4(4) . .
B9 O10 B11 118.6(3) . .
O12 B11 O20 126.2(5) . .
O12 B11 O10 121.4(4) . .
O20 B11 O10 112.3(4) . .
B11 O12 B7 122.8(4) . .
C14 O13 B9 129.1(4) . .
O13 C14 C19 119.3(6) . .
O13 C14 C15 120.3(5) . .
C19 C14 C15 120.2(6) . .
C14 C15 C16 119.5(6) . .
C17 C16 C15 120.7(7) . .
C16 C17 C18 120.0(6) . .
C19 C18 C17 119.8(6) . .
C14 C19 C18 119.8(6) . .
B11 O20 C21 124.9(4) . .
C26 C21 C22 121.7(5) . .
C26 C21 O20 120.9(5) . .
C22 C21 O20 117.3(5) . .
C21 C22 C23 118.5(5) . .
C24 C23 C22 121.4(5) . .
C23 C24 C25 119.4(5) . .
C26 C25 C24 120.6(5) . .
C21 C26 C25 118.4(5) . .
C36 C27 C2 116.7(4) . .
C36 C27 C28 119.4(4) . .
C2 C27 C28 123.8(4) . .
C33 C28 C29 116.8(4) . .
C33 C28 C27 118.0(4) . .
C29 C28 C27 125.1(4) . .
C30 C29 C28 120.7(5) . .
C29 C30 C31 121.8(5) . .
C32 C31 C30 119.4(5) . .
C31 C32 C33 121.9(5) . .
C32 C33 C28 119.3(5) . .
C32 C33 C34 120.9(5) . .
C28 C33 C34 119.7(4) . .
C35 C34 C33 122.8(4) . .
C34 C35 C36 119.6(5) . .
C37 C36 C27 120.8(4) . .
C37 C36 C35 119.1(4) . .
C27 C36 C35 120.0(4) . .
C38 C37 C36 123.5(4) . .
C37 C38 C3 116.6(4) . .
C37 C38 C39 119.4(4) . .
C3 C38 C39 124.0(4) . .
C44 C39 C40 117.6(4) . .
C44 C39 C38 123.7(4) . .
C40 C39 C38 118.7(4) . .
C41 C40 C39 120.5(6) . .
C42 C41 C40 120.3(6) . .
C41 C42 C43 121.4(6) . .
C44 C43 C42 118.1(6) . .
C39 C44 C43 122.1(5) . .
C52 C45 C4 119.3(4) . .
C52 C45 C46 117.4(4) . .
C4 C45 C46 123.2(4) . .
C51 C46 C47 117.3(4) . .
C51 C46 C45 123.0(4) . .
C47 C46 C45 119.7(4) . .
C48 C47 C46 120.7(5) . .
C49 C48 C47 121.8(5) . .
C48 C49 C50 118.7(5) . .
C51 C50 C49 119.3(5) . .
C50 C51 C46 122.2(4) . .
C45 C52 C53 121.6(4) . .
C52 C53 C62 121.9(4) . .
C52 C53 C54 119.0(4) . .
C62 C53 C54 119.0(4) . .
C55 C54 C53 121.1(5) . .
C54 C55 C56 121.8(5) . .
C57 C56 C61 121.0(5) . .
C57 C56 C55 120.0(5) . .
C61 C56 C55 119.1(4) . .
C58 C57 C56 121.1(5) . .
C57 C58 C59 119.7(5) . .
C58 C59 C60 120.6(6) . .
C59 C60 C61 120.7(5) . .
C60 C61 C56 116.8(4) . .
C60 C61 C62 125.2(4) . .
C56 C61 C62 117.9(4) . .
C53 C62 C5 115.7(4) . .
C53 C62 C61 120.5(4) . .
C5 C62 C61 123.8(4) . .
C105 N101 C103 110.4(3) . .
C105 N101 C102 109.0(3) . .
C103 N101 C102 110.9(4) . .
C105 N101 C104 110.4(3) . .
C103 N101 C104 107.8(4) . .
C102 N101 C104 108.3(3) . .
Cl1 C00 Cl2 106.8 . .
C04 Cl3 C01 161.38(8) 4_567 .
C01 Cl4 C05 116.7 . 1_545
Cl4 C01 Cl3 113.2 . .
C05 S1 C04 100.0 . .
Cl3 C04 S1 111.27(6) 4_467 .
S1 C05 Cl4 171.1 . 1_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C2 1.364(5) .
O1 B7 1.494(5) .
C2 C3 1.392(6) .
C2 C27 1.425(6) .
C3 C38 1.424(6) .
C3 C4 1.506(6) .
C4 C45 1.389(5) .
C4 C5 1.425(6) .
C5 O6 1.363(5) .
C5 C62 1.425(6) .
O6 B7 1.475(5) .
B7 O12 1.455(5) .
B7 O8 1.476(6) .
O8 B9 1.346(6) .
B9 O10 1.355(6) .
B9 O13 1.375(6) .
O10 B11 1.404(6) .
B11 O12 1.330(6) .
B11 O20 1.358(6) .
O13 C14 1.333(6) .
C14 C19 1.369(8) .
C14 C15 1.392(8) .
C15 C16 1.397(9) .
C16 C17 1.348(11) .
C17 C18 1.404(11) .
C18 C19 1.392(9) .
O20 C21 1.392(6) .
C21 C26 1.376(7) .
C21 C22 1.382(7) .
C22 C23 1.388(8) .
C23 C24 1.358(8) .
C24 C25 1.391(8) .
C25 C26 1.394(7) .
C27 C36 1.407(6) .
C27 C28 1.475(6) .
C28 C33 1.417(7) .
C28 C29 1.417(7) .
C29 C30 1.363(7) .
C30 C31 1.378(8) .
C31 C32 1.331(8) .
C32 C33 1.413(7) .
C33 C34 1.447(8) .
C34 C35 1.329(8) .
C35 C36 1.468(6) .
C36 C37 1.383(6) .
C37 C38 1.379(6) .
C38 C39 1.492(6) .
C39 C44 1.377(7) .
C39 C40 1.418(7) .
C40 C41 1.385(8) .
C41 C42 1.326(10) .
C42 C43 1.422(10) .
C43 C44 1.374(7) .
C45 C52 1.376(6) .
C45 C46 1.506(6) .
C46 C51 1.390(6) .
C46 C47 1.389(6) .
C47 C48 1.369(8) .
C48 C49 1.357(8) .
C49 C50 1.407(8) .
C50 C51 1.363(7) .
C52 C53 1.400(6) .
C53 C62 1.410(6) .
C53 C54 1.444(6) .
C54 C55 1.321(8) .
C55 C56 1.468(8) .
C56 C57 1.373(8) .
C56 C61 1.415(7) .
C57 C58 1.357(9) .
C58 C59 1.373(8) .
C59 C60 1.392(6) .
C60 C61 1.397(7) .
C61 C62 1.460(6) .
N101 C105 1.452(4) .
N101 C103 1.478(6) .
N101 C102 1.488(6) .
N101 C104 1.490(6) .
C00 Cl1 1.8268 .
C00 Cl2 2.1437 .
Cl3 C04 1.805(3) 4_567
Cl3 C01 2.0188 .
Cl4 C01 1.7999 .
Cl4 C05 2.1514 1_545
S1 C05 1.7973 .
S1 C04 2.1840 .
C04 Cl3 1.805(3) 4_467
C05 Cl4 2.1513 1_565
