#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:46:43 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180053 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/47/7034759.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_7034759
loop_
_publ_author_name
'Montanel-Pérez, Sara'
'Herrera, Raquel P.'
'Laguna, Antonio'
'Villacampa, M. Dolores'
'Gimeno, M Concepción'
_publ_section_title
;
 The fluxional amine gold(iii) complex as an excellent catalyst and
 precursor of biologically active acyclic carbenes.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9052
_journal_page_last               9062
_journal_paper_doi               10.1039/c5dt00703h
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C36 H28 Au Cl F10 N4 O5'
_chemical_formula_weight         1019.04
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-12-15 deposited with the CCDC.
2015-04-09 downloaded from the CCDC.
;
_cell_angle_alpha                80.76(3)
_cell_angle_beta                 69.01(3)
_cell_angle_gamma                77.33(3)
_cell_formula_units_Z            2
_cell_length_a                   10.500(2)
_cell_length_b                   13.507(3)
_cell_length_c                   13.812(3)
_cell_measurement_reflns_used    5229
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      2.3
_cell_volume                     1777.1(8)
_computing_cell_refinement       'SAINT+ 6.02 (Bruker AXS, 1999)'
_computing_data_collection       'SMART v. 5.611 (Bruker AXS, 2000)'
_computing_data_reduction        'SAINT+ 6.02 (Bruker AXS, 1999)'
_computing_molecular_graphics    'XP, SHELXTL v. 6.10 (Bruker, 2000)'
_computing_publication_material  'XCIF, SHELXTL v. 6.10 (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Bruker SMART APEX CCD system'
_diffrn_measurement_method       'ω rotations with narrow frames'
_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  0.0183
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10778
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    4.318
_exptl_absorpt_correction_T_max  0.7239
_exptl_absorpt_correction_T_min  0.5450
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS; Area-Detector Absorption Correction. Bruker-AXS
within SAINT+ package, v. 6.02 (1999).
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.904
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.001
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         5973
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0249
_refine_ls_R_factor_gt           0.0224
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0294P)²+0.7702P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0522
_refine_ls_wR_factor_ref         0.0538
_reflns_number_gt                5612
_reflns_number_total             5973
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt00703h1.cif
_cod_data_source_block           lola47as
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

 Adding full bibliography for 7034756--7034759.cif.
;
_cod_original_cell_volume        1777.1(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7034759
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Au1 Au 0.282555(12) 0.380985(10) 0.698775(9) 0.01232(5) Uani 1 1 d .
F1 F -0.0521(2) 0.38269(16) 0.78502(15) 0.0222(5) Uani 1 1 d .
F2 F -0.2540(2) 0.49518(17) 0.71713(16) 0.0263(5) Uani 1 1 d .
F3 F -0.1979(2) 0.64965(18) 0.56435(17) 0.0286(5) Uani 1 1 d .
F4 F 0.0650(2) 0.68826(17) 0.47555(17) 0.0283(5) Uani 1 1 d .
F5 F 0.2702(2) 0.57313(16) 0.53842(16) 0.0221(5) Uani 1 1 d .
F6 F 0.50957(19) 0.51952(15) 0.62721(15) 0.0195(4) Uani 1 1 d .
F7 F 0.5300(2) 0.68303(16) 0.70733(16) 0.0241(5) Uani 1 1 d .
F9 F 0.1203(2) 0.64574(17) 0.98848(16) 0.0285(5) Uani 1 1 d .
F10 F 0.0930(2) 0.48643(16) 0.90397(16) 0.0252(5) Uani 1 1 d .
F8 F 0.3378(2) 0.74490(16) 0.88951(16) 0.0261(5) Uani 1 1 d .
C1 C 0.1172(3) 0.4730(3) 0.6632(3) 0.0144(7) Uani 1 1 d .
C2 C -0.0184(4) 0.4576(3) 0.7075(3) 0.0164(7) Uani 1 1 d .
C3 C -0.1240(3) 0.5150(3) 0.6749(3) 0.0175(8) Uani 1 1 d .
C4 C -0.0965(4) 0.5934(3) 0.5972(3) 0.0194(8) Uani 1 1 d .
C6 C 0.1409(3) 0.5525(3) 0.5858(3) 0.0159(7) Uani 1 1 d .
C5 C 0.0374(4) 0.6124(3) 0.5520(3) 0.0181(8) Uani 1 1 d .
N1 N 0.2784(3) 0.2593(2) 0.6239(2) 0.0145(6) Uani 1 1 d .
C21 C 0.1675(4) 0.2131(3) 0.6474(3) 0.0193(8) Uani 1 1 d .
H21 H 0.0824 0.2395 0.6976 0.023 Uiso 1 1 calc R
C22 C 0.1758(4) 0.1286(3) 0.6001(3) 0.0221(8) Uani 1 1 d .
H22 H 0.0977 0.0960 0.6186 0.027 Uiso 1 1 calc R
C26 C 0.5185(4) 0.2754(3) 0.5355(3) 0.0164(7) Uani 1 1 d .
H26A H 0.5993 0.2480 0.4767 0.020 Uiso 1 1 calc R
H26B H 0.4924 0.3492 0.5176 0.020 Uiso 1 1 calc R
N2 N 0.5569(3) 0.2599(2) 0.6306(2) 0.0140(6) Uani 1 1 d .
C27 C 0.6850(3) 0.1889(3) 0.6288(3) 0.0169(8) Uani 1 1 d .
H27A H 0.7295 0.2142 0.6699 0.020 Uiso 1 1 calc R
H27B H 0.7495 0.1875 0.5561 0.020 Uiso 1 1 calc R
C28 C 0.6617(3) 0.0811(3) 0.6723(3) 0.0157(7) Uani 1 1 d .
N4 N 0.5331(3) 0.0619(2) 0.7023(2) 0.0179(7) Uani 1 1 d .
C30 C 0.5144(4) -0.0340(3) 0.7403(3) 0.0222(8) Uani 1 1 d .
H30 H 0.4234 -0.0489 0.7615 0.027 Uiso 1 1 calc R
C31 C 0.6201(4) -0.1121(3) 0.7500(3) 0.0266(9) Uani 1 1 d .
H31 H 0.6017 -0.1784 0.7783 0.032 Uiso 1 1 calc R
C32 C 0.7533(4) -0.0917(3) 0.7178(3) 0.0274(9) Uani 1 1 d .
H32 H 0.8284 -0.1438 0.7228 0.033 Uiso 1 1 calc R
C33 C 0.7745(4) 0.0070(3) 0.6777(3) 0.0249(9) Uani 1 1 d .
H33 H 0.8648 0.0234 0.6544 0.030 Uiso 1 1 calc R
C25 C 0.3990(3) 0.2227(3) 0.5515(3) 0.0156(7) Uani 1 1 d .
C24 C 0.4107(4) 0.1399(3) 0.4999(3) 0.0214(8) Uani 1 1 d .
H24 H 0.4951 0.1165 0.4473 0.026 Uiso 1 1 calc R
C23 C 0.2987(4) 0.0917(3) 0.5253(3) 0.0239(9) Uani 1 1 d .
H23 H 0.3060 0.0336 0.4917 0.029 Uiso 1 1 calc R
C48 C 0.5538(4) 0.3917(3) 0.9240(3) 0.0224(8) Uani 1 1 d .
H48A H 0.5437 0.4470 0.8705 0.034 Uiso 1 1 calc R
H48B H 0.6320 0.3387 0.8929 0.034 Uiso 1 1 calc R
H48C H 0.5708 0.4184 0.9794 0.034 Uiso 1 1 calc R
C46 C 0.4227(4) 0.3469(3) 0.9693(3) 0.0178(8) Uani 1 1 d .
C45 C 0.3327(4) 0.3636(3) 1.0695(3) 0.0233(8) Uani 1 1 d .
H45 H 0.3553 0.4017 1.1113 0.028 Uiso 1 1 calc R
C44 C 0.2096(4) 0.3249(3) 1.1093(3) 0.0241(9) Uani 1 1 d .
H44 H 0.1479 0.3380 1.1774 0.029 Uiso 1 1 calc R
C43 C 0.1770(4) 0.2677(3) 1.0500(3) 0.0215(8) Uani 1 1 d .
H43 H 0.0935 0.2408 1.0785 0.026 Uiso 1 1 calc R
C42 C 0.2645(4) 0.2484(3) 0.9489(3) 0.0174(8) Uani 1 1 d .
C41 C 0.3861(3) 0.2901(3) 0.9097(3) 0.0147(7) Uani 1 1 d .
C47 C 0.2232(4) 0.1855(3) 0.8881(3) 0.0224(8) Uani 1 1 d .
H47A H 0.1808 0.1300 0.9347 0.034 Uiso 1 1 calc R
H47B H 0.3054 0.1569 0.8324 0.034 Uiso 1 1 calc R
H47C H 0.1564 0.2286 0.8577 0.034 Uiso 1 1 calc R
N3 N 0.4854(3) 0.2694(2) 0.8076(2) 0.0153(6) Uani 1 1 d .
H3 H 0.5694 0.2382 0.8047 0.018 Uiso 1 1 calc R
C49 C 0.4612(3) 0.2929(3) 0.7182(3) 0.0131(7) Uani 1 1 d .
C13 C 0.4237(3) 0.6327(3) 0.7574(3) 0.0173(8) Uani 1 1 d .
C14 C 0.3261(4) 0.6646(3) 0.8492(3) 0.0186(8) Uani 1 1 d .
C15 C 0.2153(4) 0.6144(3) 0.8992(3) 0.0188(8) Uani 1 1 d .
C16 C 0.2040(3) 0.5325(3) 0.8554(3) 0.0171(8) Uani 1 1 d .
C11 C 0.3010(3) 0.4978(2) 0.7637(3) 0.0127(7) Uani 1 1 d .
C12 C 0.4113(3) 0.5499(3) 0.7163(3) 0.0153(7) Uani 1 1 d .
Cl1 Cl 0.86319(9) 0.14845(7) 0.30633(7) 0.02131(19) Uani 1 1 d .
O1 O 0.8852(3) 0.0976(2) 0.4004(2) 0.0304(7) Uani 1 1 d .
O3 O 0.7205(3) 0.1541(2) 0.3166(2) 0.0349(7) Uani 1 1 d .
O4 O 0.9518(3) 0.0916(3) 0.2204(2) 0.0428(8) Uani 1 1 d .
O2 O 0.8951(3) 0.2491(2) 0.2897(3) 0.0405(8) Uani 1 1 d .
O5 O 0.7523(3) 0.1784(2) 0.8363(2) 0.0256(6) Uiso 1 1 d .
C101 C 0.7621(4) 0.1112(3) 0.9048(3) 0.0251(9) Uiso 1 1 d .
C100 C 0.8828(4) 0.0913(3) 0.9421(3) 0.0332(10) Uiso 1 1 d .
H10A H 0.9451 0.0291 0.9149 0.050 Uiso 1 1 calc R
H10B H 0.8501 0.0830 1.0183 0.050 Uiso 1 1 calc R
H10C H 0.9326 0.1489 0.9175 0.050 Uiso 1 1 calc R
C103 C 0.6531(5) 0.0457(4) 0.9546(4) 0.0429(11) Uiso 1 1 d .
H10D H 0.5805 0.0662 0.9227 0.064 Uiso 1 1 calc R
H10E H 0.6127 0.0540 1.0293 0.064 Uiso 1 1 calc R
H10F H 0.6951 -0.0258 0.9442 0.064 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
F F 0.0171 0.0103 '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'
Au Au -2.0133 8.8022 '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_publ_flag
C11 Au1 C1 88.64(13) y
C11 Au1 C49 92.13(13) y
C1 Au1 C49 173.86(13) y
C11 Au1 N1 175.79(12) y
C1 Au1 N1 93.59(12) y
C49 Au1 N1 85.27(12) y
C2 C1 C6 116.0(3) ?
C2 C1 Au1 124.4(3) ?
C6 C1 Au1 119.5(2) ?
F1 C2 C3 117.1(3) ?
F1 C2 C1 120.3(3) ?
C3 C2 C1 122.6(3) ?
F2 C3 C4 119.3(3) ?
F2 C3 C2 121.0(3) ?
C4 C3 C2 119.7(3) ?
F3 C4 C3 120.5(3) ?
F3 C4 C5 120.1(3) ?
C3 C4 C5 119.4(3) ?
F5 C6 C5 117.1(3) ?
F5 C6 C1 120.0(3) ?
C5 C6 C1 123.0(3) ?
F4 C5 C6 121.2(3) ?
F4 C5 C4 119.6(3) ?
C6 C5 C4 119.2(3) ?
C25 N1 C21 119.4(3) ?
C25 N1 Au1 115.8(2) ?
C21 N1 Au1 124.6(2) ?
N1 C21 C22 121.3(3) ?
N1 C21 H21 119.4 ?
C22 C21 H21 119.4 ?
C21 C22 C23 119.3(3) ?
C21 C22 H22 120.3 ?
C23 C22 H22 120.3 ?
N2 C26 C25 110.7(3) ?
N2 C26 H26A 109.5 ?
C25 C26 H26A 109.5 ?
N2 C26 H26B 109.5 ?
C25 C26 H26B 109.5 ?
H26A C26 H26B 108.1 ?
C49 N2 C27 122.9(3) ?
C49 N2 C26 118.3(3) ?
C27 N2 C26 117.2(3) ?
N2 C27 C28 113.3(3) ?
N2 C27 H27A 108.9 ?
C28 C27 H27A 108.9 ?
N2 C27 H27B 108.9 ?
C28 C27 H27B 108.9 ?
H27A C27 H27B 107.7 ?
N4 C28 C33 123.0(3) ?
N4 C28 C27 118.0(3) ?
C33 C28 C27 119.0(3) ?
C28 N4 C30 117.2(3) ?
N4 C30 C31 123.6(3) ?
N4 C30 H30 118.2 ?
C31 C30 H30 118.2 ?
C30 C31 C32 118.7(3) ?
C30 C31 H31 120.6 ?
C32 C31 H31 120.6 ?
C31 C32 C33 118.3(4) ?
C31 C32 H32 120.8 ?
C33 C32 H32 120.8 ?
C28 C33 C32 119.0(3) ?
C28 C33 H33 120.5 ?
C32 C33 H33 120.5 ?
N1 C25 C24 121.2(3) ?
N1 C25 C26 115.4(3) ?
C24 C25 C26 123.3(3) ?
C23 C24 C25 119.3(3) ?
C23 C24 H24 120.3 ?
C25 C24 H24 120.3 ?
C24 C23 C22 119.4(3) ?
C24 C23 H23 120.3 ?
C22 C23 H23 120.3 ?
C46 C48 H48A 109.5 ?
C46 C48 H48B 109.5 ?
H48A C48 H48B 109.5 ?
C46 C48 H48C 109.5 ?
H48A C48 H48C 109.5 ?
H48B C48 H48C 109.5 ?
C45 C46 C41 118.2(3) ?
C45 C46 C48 121.1(3) ?
C41 C46 C48 120.7(3) ?
C46 C45 C44 120.7(3) ?
C46 C45 H45 119.7 ?
C44 C45 H45 119.7 ?
C43 C44 C45 120.1(3) ?
C43 C44 H44 119.9 ?
C45 C44 H44 119.9 ?
C44 C43 C42 121.3(3) ?
C44 C43 H43 119.3 ?
C42 C43 H43 119.3 ?
C43 C42 C41 117.4(3) ?
C43 C42 C47 118.8(3) ?
C41 C42 C47 123.8(3) ?
C42 C41 C46 122.2(3) ?
C42 C41 N3 120.7(3) ?
C46 C41 N3 116.9(3) ?
C42 C47 H47A 109.5 ?
C42 C47 H47B 109.5 ?
H47A C47 H47B 109.5 ?
C42 C47 H47C 109.5 ?
H47A C47 H47C 109.5 ?
H47B C47 H47C 109.5 ?
C49 N3 C41 126.0(3) ?
C49 N3 H3 117.0 ?
C41 N3 H3 117.0 ?
N3 C49 N2 120.1(3) y
N3 C49 Au1 125.5(3) y
N2 C49 Au1 114.4(2) y
F7 C13 C14 119.9(3) ?
F7 C13 C12 120.3(3) ?
C14 C13 C12 119.8(3) ?
F8 C14 C13 120.0(3) ?
F8 C14 C15 120.1(3) ?
C13 C14 C15 119.8(3) ?
F9 C15 C14 119.7(3) ?
F9 C15 C16 121.1(3) ?
C14 C15 C16 119.2(3) ?
F10 C16 C11 119.4(3) ?
F10 C16 C15 118.2(3) ?
C11 C16 C15 122.4(3) ?
C16 C11 C12 116.6(3) ?
C16 C11 Au1 122.4(2) ?
C12 C11 Au1 121.0(2) ?
F6 C12 C13 118.4(3) ?
F6 C12 C11 119.4(3) ?
C13 C12 C11 122.1(3) ?
O4 Cl1 O2 109.5(2) ?
O4 Cl1 O1 109.10(19) ?
O2 Cl1 O1 109.55(18) ?
O4 Cl1 O3 109.82(19) ?
O2 Cl1 O3 109.94(19) ?
O1 Cl1 O3 108.87(17) ?
O5 C101 C100 121.0(4) ?
O5 C101 C103 121.2(4) ?
C100 C101 C103 117.8(4) ?
C101 C100 H10A 109.5 ?
C101 C100 H10B 109.5 ?
H10A C100 H10B 109.5 ?
C101 C100 H10C 109.5 ?
H10A C100 H10C 109.5 ?
H10B C100 H10C 109.5 ?
C101 C103 H10D 109.5 ?
C101 C103 H10E 109.5 ?
H10D C103 H10E 109.5 ?
C101 C103 H10F 109.5 ?
H10D C103 H10F 109.5 ?
H10E C103 H10F 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Au1 C11 2.012(3) y
Au1 C1 2.066(4) y
Au1 C49 2.070(3) y
Au1 N1 2.094(3) y
F1 C2 1.354(4) ?
F2 C3 1.346(4) ?
F3 C4 1.341(4) ?
F4 C5 1.346(4) ?
F5 C6 1.349(4) ?
F6 C12 1.347(4) ?
F7 C13 1.347(4) ?
F9 C15 1.340(4) ?
F10 C16 1.348(4) ?
F8 C14 1.343(4) ?
C1 C2 1.382(5) ?
C1 C6 1.384(5) ?
C2 C3 1.380(5) ?
C3 C4 1.379(5) ?
C4 C5 1.382(5) ?
C6 C5 1.382(5) ?
N1 C25 1.351(4) ?
N1 C21 1.354(4) ?
C21 C22 1.375(5) ?
C21 H21 0.9500 ?
C22 C23 1.382(5) ?
C22 H22 0.9500 ?
C26 N2 1.478(4) ?
C26 C25 1.508(5) ?
C26 H26A 0.9900 ?
C26 H26B 0.9900 ?
N2 C49 1.333(4) y
N2 C27 1.466(4) y
C27 C28 1.520(5) ?
C27 H27A 0.9900 ?
C27 H27B 0.9900 ?
C28 N4 1.334(4) ?
C28 C33 1.388(5) ?
N4 C30 1.347(5) ?
C30 C31 1.382(5) ?
C30 H30 0.9500 ?
C31 C32 1.382(5) ?
C31 H31 0.9500 ?
C32 C33 1.393(5) ?
C32 H32 0.9500 ?
C33 H33 0.9500 ?
C25 C24 1.380(5) ?
C24 C23 1.377(5) ?
C24 H24 0.9500 ?
C23 H23 0.9500 ?
C48 C46 1.509(5) ?
C48 H48A 0.9800 ?
C48 H48B 0.9800 ?
C48 H48C 0.9800 ?
C46 C45 1.388(5) ?
C46 C41 1.405(5) ?
C45 C44 1.393(5) ?
C45 H45 0.9500 ?
C44 C43 1.381(5) ?
C44 H44 0.9500 ?
C43 C42 1.398(5) ?
C43 H43 0.9500 ?
C42 C41 1.401(5) ?
C42 C47 1.506(5) ?
C41 N3 1.449(4) y
C47 H47A 0.9800 ?
C47 H47B 0.9800 ?
C47 H47C 0.9800 ?
N3 C49 1.323(4) y
N3 H3 0.8800 ?
C13 C14 1.377(5) ?
C13 C12 1.383(5) ?
C14 C15 1.382(5) ?
C15 C16 1.389(5) ?
C16 C11 1.385(5) ?
C11 C12 1.389(5) ?
Cl1 O4 1.433(3) ?
Cl1 O2 1.434(3) ?
Cl1 O1 1.440(3) ?
Cl1 O3 1.440(3) ?
O5 C101 1.219(5) ?
C101 C100 1.489(5) ?
C101 C103 1.499(6) ?
C100 H10A 0.9800 ?
C100 H10B 0.9800 ?
C100 H10C 0.9800 ?
C103 H10D 0.9800 ?
C103 H10E 0.9800 ?
C103 H10F 0.9800 ?
