# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_schm138_compound_27a
_database_code_depnum_ccdc_archive 'CCDC 1889199'
_audit_update_record             
;
2019-01-07 deposited with the CCDC.
2019-02-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
'(6-(benzoyl)-3-(2-methoxyphenyl)-sydnone imine-4-yl)thio)-(triphenylphosphine)-gold(I)'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H27 Au N3 O3 P S'
_chemical_formula_sum            'C34 H27 Au N3 O3 P S'
_chemical_formula_weight         785.58

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'
P P 0.1023 0.0942 '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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.3805(5)
_cell_length_b                   11.7754(5)
_cell_length_c                   13.5775(5)
_cell_angle_alpha                90.886(1)
_cell_angle_beta                 114.586(1)
_cell_angle_gamma                112.289(1)
_cell_volume                     1498.12(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9992
_cell_measurement_theta_min      2.2
_cell_measurement_theta_max      27.5

_exptl_crystal_description       plates
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_F_000             772
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    5.074
_shelx_estimated_absorpt_T_min   0.631
_shelx_estimated_absorpt_T_max   0.905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7114
_exptl_absorpt_correction_T_max  0.8621
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2014)'
_exptl_absorpt_special_details   ?

_exptl_special_details           
;
 dx = 40 mm, 1 deg., 6+1 runs, 886 frames, 20 sec./frame
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'INCOATEC microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 VENTURE with PhotonII CPAD detector'
_diffrn_measurement_method       'rotation in φ and ω, 1°, shutterless'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43043
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.272
_diffrn_reflns_theta_max         27.514
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6890
_reflns_number_gt                6512
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       APEX3
_computing_cell_refinement       APEX3
_computing_data_reduction        SAINT
_computing_structure_solution    SHELXT
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  publCIF

_refine_special_details          ?

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0132P)²+0.9221P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6890
_refine_ls_number_parameters     389
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0188
_refine_ls_R_factor_gt           0.0164
_refine_ls_wR_factor_ref         0.0358
_refine_ls_wR_factor_gt          0.0350
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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
Au1 Au 0.59229(2) 0.50837(2) 0.81216(2) 0.01817(3) Uani 1 1 d . . . . .
S1 S 0.75889(5) 0.42619(5) 0.84664(4) 0.02033(10) Uani 1 1 d . . . . .
O1 O 0.47116(16) 0.08137(14) 0.70498(13) 0.0247(3) Uani 1 1 d . . . . .
N2 N 0.5870(2) 0.05924(17) 0.77225(16) 0.0260(4) Uani 1 1 d . . . . .
N3 N 0.68945(19) 0.17328(16) 0.82328(14) 0.0195(3) Uani 1 1 d . . . . .
C4 C 0.6505(2) 0.26824(18) 0.79574(16) 0.0178(4) Uani 1 1 d . . . . .
C5 C 0.5063(2) 0.20727(19) 0.71596(16) 0.0192(4) Uani 1 1 d . . . . .
N6 N 0.42260(19) 0.25811(16) 0.65756(14) 0.0201(4) Uani 1 1 d . . . . .
C7 C 0.2825(2) 0.1839(2) 0.58678(17) 0.0225(4) Uani 1 1 d . . . . .
O7 O 0.21554(17) 0.07334(15) 0.58645(14) 0.0327(4) Uani 1 1 d . . . . .
C8 C 0.2104(3) 0.2481(2) 0.50410(17) 0.0243(5) Uani 1 1 d . . . . .
C9 C 0.2865(3) 0.3655(2) 0.48922(19) 0.0297(5) Uani 1 1 d . . . . .
H9 H 0.3870 0.4074 0.5328 0.036 Uiso 1 1 calc R U . . .
C10 C 0.2150(4) 0.4207(3) 0.4107(2) 0.0421(7) Uani 1 1 d . . . . .
H10 H 0.2666 0.5008 0.4007 0.051 Uiso 1 1 calc R U . . .
C11 C 0.0686(4) 0.3592(3) 0.3470(2) 0.0470(8) Uani 1 1 d . . . . .
H11 H 0.0196 0.3978 0.2940 0.056 Uiso 1 1 calc R U . . .
C12 C -0.0069(3) 0.2418(3) 0.3601(2) 0.0420(7) Uani 1 1 d . . . . .
H12 H -0.1071 0.1992 0.3149 0.050 Uiso 1 1 calc R U . . .
C13 C 0.0631(3) 0.1863(2) 0.43854(18) 0.0298(5) Uani 1 1 d . . . . .
H13 H 0.0109 0.1061 0.4479 0.036 Uiso 1 1 calc R U . . .
C14 C 0.8275(2) 0.18064(19) 0.89872(17) 0.0198(4) Uani 1 1 d . . . . .
C15 C 0.8871(2) 0.2341(2) 1.00910(18) 0.0250(4) Uani 1 1 d . . . . .
H15 H 0.8391 0.2681 1.0349 0.030 Uiso 1 1 calc R U . . .
C16 C 1.0179(3) 0.2375(2) 1.08189(19) 0.0289(5) Uani 1 1 d . . . . .
H16 H 1.0607 0.2745 1.1581 0.035 Uiso 1 1 calc R U . . .
C17 C 1.0853(2) 0.1869(2) 1.04280(19) 0.0280(5) Uani 1 1 d . . . . .
H17 H 1.1740 0.1881 1.0931 0.034 Uiso 1 1 calc R U . . .
C18 C 1.0265(2) 0.1344(2) 0.93173(19) 0.0264(5) Uani 1 1 d . . . . .
H18 H 1.0751 0.1006 0.9065 0.032 Uiso 1 1 calc R U . . .
C19 C 0.8960(2) 0.13147(19) 0.85740(18) 0.0215(4) Uani 1 1 d . . . . .
O20 O 0.83042(17) 0.08623(15) 0.74676(12) 0.0273(3) Uani 1 1 d . . . . .
C20 C 0.9018(3) 0.0389(3) 0.7031(2) 0.0371(6) Uani 1 1 d . . . . .
H20A H 0.9958 0.1053 0.7206 0.056 Uiso 1 1 calc R U . . .
H20B H 0.8449 0.0108 0.6226 0.056 Uiso 1 1 calc R U . . .
H20C H 0.9134 -0.0320 0.7361 0.056 Uiso 1 1 calc R U . . .
P1 P 0.46619(6) 0.61953(5) 0.80565(4) 0.01714(10) Uani 1 1 d . . . . .
C21 C 0.2855(2) 0.52799(18) 0.78623(17) 0.0188(4) Uani 1 1 d . . . . .
C22 C 0.2444(2) 0.5315(2) 0.86932(17) 0.0204(4) Uani 1 1 d . . . . .
H22 H 0.3117 0.5845 0.9399 0.024 Uiso 1 1 calc R U . . .
C23 C 0.1049(2) 0.4572(2) 0.84897(18) 0.0241(4) Uani 1 1 d . . . . .
H23 H 0.0775 0.4589 0.9060 0.029 Uiso 1 1 calc R U . . .
C24 C 0.0061(2) 0.3812(2) 0.74608(19) 0.0268(5) Uani 1 1 d . . . . .
H24 H -0.0894 0.3313 0.7322 0.032 Uiso 1 1 calc R U . . .
C25 C 0.0462(3) 0.3776(2) 0.6631(2) 0.0309(5) Uani 1 1 d . . . . .
H25 H -0.0218 0.3254 0.5923 0.037 Uiso 1 1 calc R U . . .
C26 C 0.1855(3) 0.4502(2) 0.68330(19) 0.0277(5) Uani 1 1 d . . . . .
H26 H 0.2129 0.4468 0.6265 0.033 Uiso 1 1 calc R U . . .
C27 C 0.4418(2) 0.70648(19) 0.69561(16) 0.0184(4) Uani 1 1 d . . . . .
C28 C 0.5315(3) 0.7331(2) 0.64597(19) 0.0279(5) Uani 1 1 d . . . . .
H28 H 0.6060 0.7061 0.6700 0.033 Uiso 1 1 calc R U . . .
C29 C 0.5117(3) 0.7993(3) 0.5609(2) 0.0379(6) Uani 1 1 d . . . . .
H29 H 0.5738 0.8184 0.5276 0.045 Uiso 1 1 calc R U . . .
C30 C 0.4025(3) 0.8375(2) 0.52449(19) 0.0310(5) Uani 1 1 d . . . . .
H30 H 0.3882 0.8807 0.4650 0.037 Uiso 1 1 calc R U . . .
C31 C 0.3144(2) 0.8129(2) 0.57454(18) 0.0259(5) Uani 1 1 d . . . . .
H31 H 0.2411 0.8413 0.5512 0.031 Uiso 1 1 calc R U . . .
C32 C 0.3335(2) 0.7467(2) 0.65905(18) 0.0231(4) Uani 1 1 d . . . . .
H32 H 0.2716 0.7286 0.6925 0.028 Uiso 1 1 calc R U . . .
C33 C 0.5541(2) 0.73126(19) 0.93548(17) 0.0187(4) Uani 1 1 d . . . . .
C34 C 0.6103(2) 0.6912(2) 1.03326(17) 0.0219(4) Uani 1 1 d . . . . .
H34 H 0.6050 0.6087 1.0300 0.026 Uiso 1 1 calc R U . . .
C35 C 0.6738(2) 0.7699(2) 1.13519(18) 0.0251(5) Uani 1 1 d . . . . .
H35 H 0.7098 0.7407 1.2013 0.030 Uiso 1 1 calc R U . . .
C36 C 0.6848(3) 0.8911(2) 1.14053(19) 0.0283(5) Uani 1 1 d . . . . .
H36 H 0.7284 0.9456 1.2102 0.034 Uiso 1 1 calc R U . . .
C37 C 0.6318(3) 0.9325(2) 1.0437(2) 0.0340(6) Uani 1 1 d . . . . .
H37 H 0.6407 1.0162 1.0473 0.041 Uiso 1 1 calc R U . . .
C38 C 0.5656(3) 0.8532(2) 0.94101(19) 0.0282(5) Uani 1 1 d . . . . .
H38 H 0.5285 0.8822 0.8750 0.034 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Au1 P1 2.2591(5) . ?
Au1 S1 2.3276(5) . ?
Au1 N6 2.9897(17) . ?
S1 C4 1.723(2) . ?
O1 C5 1.369(2) . ?
O1 N2 1.381(2) . ?
N2 N3 1.324(2) . ?
N3 C4 1.356(3) . ?
N3 C14 1.442(3) . ?
C4 C5 1.409(3) . ?
C5 N6 1.309(3) . ?
N6 C7 1.368(3) . ?
C7 O7 1.233(3) . ?
C7 C8 1.495(3) . ?
C8 C13 1.394(3) . ?
C8 C9 1.396(3) . ?
C9 C10 1.386(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.384(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.384(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.380(3) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.380(3) . ?
C14 C19 1.398(3) . ?
C15 C16 1.387(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.378(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.386(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.392(3) . ?
C18 H18 0.9500 . ?
C19 O20 1.356(3) . ?
O20 C20 1.434(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
P1 C27 1.810(2) . ?
P1 C33 1.817(2) . ?
P1 C21 1.821(2) . ?
C21 C26 1.390(3) . ?
C21 C22 1.395(3) . ?
C22 C23 1.391(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.381(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.387(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.386(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.390(3) . ?
C27 C32 1.390(3) . ?
C28 C29 1.392(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.382(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.380(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.386(3) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C38 1.389(3) . ?
C33 C34 1.391(3) . ?
C34 C35 1.384(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.383(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.383(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.391(3) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?

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
P1 Au1 S1 168.824(19) . . ?
P1 Au1 N6 114.79(4) . . ?
S1 Au1 N6 76.37(4) . . ?
C4 S1 Au1 101.65(7) . . ?
C5 O1 N2 111.04(16) . . ?
N3 N2 O1 103.41(15) . . ?
N2 N3 C4 115.11(17) . . ?
N2 N3 C14 116.32(16) . . ?
C4 N3 C14 128.55(17) . . ?
N3 C4 C5 104.07(17) . . ?
N3 C4 S1 126.27(16) . . ?
C5 C4 S1 129.64(16) . . ?
N6 C5 O1 125.52(19) . . ?
N6 C5 C4 128.02(19) . . ?
O1 C5 C4 106.33(17) . . ?
C5 N6 C7 120.01(18) . . ?
C5 N6 Au1 95.46(13) . . ?
C7 N6 Au1 137.43(13) . . ?
O7 C7 N6 125.9(2) . . ?
O7 C7 C8 120.0(2) . . ?
N6 C7 C8 114.11(19) . . ?
C13 C8 C9 119.6(2) . . ?
C13 C8 C7 118.4(2) . . ?
C9 C8 C7 122.0(2) . . ?
C10 C9 C8 119.9(3) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C11 C10 C9 120.0(3) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C12 C11 C10 120.3(2) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C13 C12 C11 120.2(3) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C8 120.0(3) . . ?
C12 C13 H13 120.0 . . ?
C8 C13 H13 120.0 . . ?
C15 C14 C19 122.0(2) . . ?
C15 C14 N3 119.46(18) . . ?
C19 C14 N3 118.56(18) . . ?
C14 C15 C16 119.2(2) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
C17 C16 C15 119.5(2) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C16 C17 C18 121.5(2) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 H17 119.2 . . ?
C17 C18 C19 119.7(2) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
O20 C19 C18 124.97(19) . . ?
O20 C19 C14 116.92(19) . . ?
C18 C19 C14 118.1(2) . . ?
C19 O20 C20 117.38(18) . . ?
O20 C20 H20A 109.5 . . ?
O20 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O20 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C27 P1 C33 107.45(9) . . ?
C27 P1 C21 103.74(10) . . ?
C33 P1 C21 104.93(9) . . ?
C27 P1 Au1 114.50(7) . . ?
C33 P1 Au1 110.02(7) . . ?
C21 P1 Au1 115.44(7) . . ?
C26 C21 C22 119.2(2) . . ?
C26 C21 P1 117.48(16) . . ?
C22 C21 P1 123.27(16) . . ?
C23 C22 C21 120.1(2) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C24 C23 C22 120.2(2) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 120.0(2) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C26 C25 C24 120.0(2) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C21 120.5(2) . . ?
C25 C26 H26 119.8 . . ?
C21 C26 H26 119.8 . . ?
C28 C27 C32 119.14(19) . . ?
C28 C27 P1 119.93(16) . . ?
C32 C27 P1 120.93(15) . . ?
C27 C28 C29 119.7(2) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C30 C29 C28 120.6(2) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C31 C30 C29 120.0(2) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C31 C32 119.7(2) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 H31 120.2 . . ?
C31 C32 C27 120.9(2) . . ?
C31 C32 H32 119.5 . . ?
C27 C32 H32 119.5 . . ?
C38 C33 C34 119.1(2) . . ?
C38 C33 P1 122.99(16) . . ?
C34 C33 P1 117.92(16) . . ?
C35 C34 C33 121.0(2) . . ?
C35 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
C36 C35 C34 119.8(2) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C35 C36 C37 119.6(2) . . ?
C35 C36 H36 120.2 . . ?
C37 C36 H36 120.2 . . ?
C36 C37 C38 120.9(2) . . ?
C36 C37 H37 119.6 . . ?
C38 C37 H37 119.6 . . ?
C33 C38 C37 119.7(2) . . ?
C33 C38 H38 120.2 . . ?
C37 C38 H38 120.2 . . ?

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
P1 Au1 S1 C4 156.51(11) . . . . ?
N6 Au1 S1 C4 -20.16(8) . . . . ?
C5 O1 N2 N3 0.6(2) . . . . ?
O1 N2 N3 C4 0.4(2) . . . . ?
O1 N2 N3 C14 -178.52(16) . . . . ?
N2 N3 C4 C5 -1.2(2) . . . . ?
C14 N3 C4 C5 177.58(18) . . . . ?
N2 N3 C4 S1 -179.50(15) . . . . ?
C14 N3 C4 S1 -0.8(3) . . . . ?
Au1 S1 C4 N3 -158.61(16) . . . . ?
Au1 S1 C4 C5 23.47(19) . . . . ?
N2 O1 C5 N6 174.85(19) . . . . ?
N2 O1 C5 C4 -1.3(2) . . . . ?
N3 C4 C5 N6 -174.61(19) . . . . ?
S1 C4 C5 N6 3.7(3) . . . . ?
N3 C4 C5 O1 1.4(2) . . . . ?
S1 C4 C5 O1 179.69(15) . . . . ?
O1 C5 N6 C7 7.6(3) . . . . ?
C4 C5 N6 C7 -177.10(19) . . . . ?
O1 C5 N6 Au1 163.01(17) . . . . ?
C4 C5 N6 Au1 -21.7(2) . . . . ?
P1 Au1 N6 C5 -154.40(11) . . . . ?
S1 Au1 N6 C5 24.89(11) . . . . ?
P1 Au1 N6 C7 -6.6(2) . . . . ?
S1 Au1 N6 C7 172.7(2) . . . . ?
C5 N6 C7 O7 15.5(3) . . . . ?
Au1 N6 C7 O7 -126.7(2) . . . . ?
C5 N6 C7 C8 -164.16(18) . . . . ?
Au1 N6 C7 C8 53.6(3) . . . . ?
O7 C7 C8 C13 9.0(3) . . . . ?
N6 C7 C8 C13 -171.27(18) . . . . ?
O7 C7 C8 C9 -169.4(2) . . . . ?
N6 C7 C8 C9 10.4(3) . . . . ?
C13 C8 C9 C10 1.0(3) . . . . ?
C7 C8 C9 C10 179.4(2) . . . . ?
C8 C9 C10 C11 -0.3(4) . . . . ?
C9 C10 C11 C12 -1.0(4) . . . . ?
C10 C11 C12 C13 1.4(4) . . . . ?
C11 C12 C13 C8 -0.7(4) . . . . ?
C9 C8 C13 C12 -0.5(3) . . . . ?
C7 C8 C13 C12 -179.0(2) . . . . ?
N2 N3 C14 C15 -119.0(2) . . . . ?
C4 N3 C14 C15 62.3(3) . . . . ?
N2 N3 C14 C19 60.1(3) . . . . ?
C4 N3 C14 C19 -118.6(2) . . . . ?
C19 C14 C15 C16 -1.0(3) . . . . ?
N3 C14 C15 C16 178.1(2) . . . . ?
C14 C15 C16 C17 -0.4(3) . . . . ?
C15 C16 C17 C18 1.2(4) . . . . ?
C16 C17 C18 C19 -0.5(3) . . . . ?
C17 C18 C19 O20 177.9(2) . . . . ?
C17 C18 C19 C14 -1.0(3) . . . . ?
C15 C14 C19 O20 -177.20(19) . . . . ?
N3 C14 C19 O20 3.7(3) . . . . ?
C15 C14 C19 C18 1.7(3) . . . . ?
N3 C14 C19 C18 -177.43(18) . . . . ?
C18 C19 O20 C20 -0.6(3) . . . . ?
C14 C19 O20 C20 178.3(2) . . . . ?
S1 Au1 P1 C27 100.74(12) . . . . ?
N6 Au1 P1 C27 -82.83(8) . . . . ?
S1 Au1 P1 C33 -20.38(13) . . . . ?
N6 Au1 P1 C33 156.04(8) . . . . ?
S1 Au1 P1 C21 -138.87(11) . . . . ?
N6 Au1 P1 C21 37.55(8) . . . . ?
C27 P1 C21 C26 55.78(18) . . . . ?
C33 P1 C21 C26 168.40(17) . . . . ?
Au1 P1 C21 C26 -70.32(18) . . . . ?
C27 P1 C21 C22 -125.00(17) . . . . ?
C33 P1 C21 C22 -12.4(2) . . . . ?
Au1 P1 C21 C22 108.90(16) . . . . ?
C26 C21 C22 C23 0.3(3) . . . . ?
P1 C21 C22 C23 -178.92(16) . . . . ?
C21 C22 C23 C24 -0.9(3) . . . . ?
C22 C23 C24 C25 0.7(3) . . . . ?
C23 C24 C25 C26 0.1(4) . . . . ?
C24 C25 C26 C21 -0.7(4) . . . . ?
C22 C21 C26 C25 0.5(3) . . . . ?
P1 C21 C26 C25 179.76(19) . . . . ?
C33 P1 C27 C28 102.97(19) . . . . ?
C21 P1 C27 C28 -146.25(18) . . . . ?
Au1 P1 C27 C28 -19.6(2) . . . . ?
C33 P1 C27 C32 -77.49(19) . . . . ?
C21 P1 C27 C32 33.3(2) . . . . ?
Au1 P1 C27 C32 159.98(15) . . . . ?
C32 C27 C28 C29 0.0(3) . . . . ?
P1 C27 C28 C29 179.60(19) . . . . ?
C27 C28 C29 C30 -0.8(4) . . . . ?
C28 C29 C30 C31 1.7(4) . . . . ?
C29 C30 C31 C32 -1.9(4) . . . . ?
C30 C31 C32 C27 1.1(3) . . . . ?
C28 C27 C32 C31 -0.2(3) . . . . ?
P1 C27 C32 C31 -179.78(17) . . . . ?
C27 P1 C33 C38 13.7(2) . . . . ?
C21 P1 C33 C38 -96.3(2) . . . . ?
Au1 P1 C33 C38 138.97(18) . . . . ?
C27 P1 C33 C34 -167.17(16) . . . . ?
C21 P1 C33 C34 82.87(18) . . . . ?
Au1 P1 C33 C34 -41.91(18) . . . . ?
C38 C33 C34 C35 1.6(3) . . . . ?
P1 C33 C34 C35 -177.52(16) . . . . ?
C33 C34 C35 C36 -1.4(3) . . . . ?
C34 C35 C36 C37 0.1(3) . . . . ?
C35 C36 C37 C38 1.0(4) . . . . ?
C34 C33 C38 C37 -0.5(3) . . . . ?
P1 C33 C38 C37 178.60(19) . . . . ?
C36 C37 C38 C33 -0.8(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C38 H38 N2 0.95 2.56 3.374(3) 144.1 1_565

_refine_diff_density_max         0.748
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.071

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_schm132_sq_compound_31a
_database_code_depnum_ccdc_archive 'CCDC 1889203'
_audit_update_record             
;
2019-01-07 deposited with the CCDC.
2019-02-01 downloaded from the CCDC.
;



_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
(5-benzamide-3-(2-methoxyphenyl)-1,2,3-oxadiazol-3-ium-4-yl)triphenylborate
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H28 B N3 O3, 0.25 (C4 H10 O)'
_chemical_formula_sum            'C35 H30.50 B N3 O3.25'
_chemical_formula_weight         555.93

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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.2078(4)
_cell_length_b                   16.0505(6)
_cell_length_c                   16.8226(7)
_cell_angle_alpha                74.625(2)
_cell_angle_beta                 88.792(2)
_cell_angle_gamma                85.859(2)
_cell_volume                     2910.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9835
_cell_measurement_theta_min      2.8
_cell_measurement_theta_max      72.1

_exptl_crystal_description       plates
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_F_000             1170
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.648
_shelx_estimated_absorpt_T_min   0.881
_shelx_estimated_absorpt_T_max   0.962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8186
_exptl_absorpt_correction_T_max  0.9705
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2014)'
_exptl_absorpt_special_details   ?

_exptl_special_details           
;
 dx = 40 mm, 1 deg., 10+1 runs, 1762 frames, 20/50 sec./frame
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'INCOATEC microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 VENTURE with PhotonII CPAD detector'
_diffrn_measurement_method       'rotation in φ and ω, 1°, shutterless'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38234
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.724
_diffrn_reflns_theta_max         72.190
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             11373
_reflns_number_gt                9893
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       APEX3
_computing_cell_refinement       APEX3
_computing_data_reduction        SAINT
_computing_structure_solution    SHELXT
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    .
_computing_publication_material  publCIF

_refine_special_details          
;Refinement with the listed atoms show in one void residual electron density
due to a heavily disordered diethylether which could not be refined with
split atoms. Therefore the option "SQUEEZE" of the program package PLATON
(Spek, A.L. (2009). Acta Cryst. D65, 148-155. Spek, A.L. (2015). Acta Cryst. C71, 9-18.) 
was used to create a hkl file taking into account the residual electron 
density in the void areas. Therefore the atoms list and unit card do not agree.,SQUEEZE
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0813P)²+2.2460P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11373
_refine_ls_number_parameters     741
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0600
_refine_ls_wR_factor_ref         0.1717
_refine_ls_wR_factor_gt          0.1661
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
O1 O 0.06786(13) 0.13953(10) 0.44072(9) 0.0367(3) Uani 1 1 d . . . . .
N2 N 0.17150(16) 0.18081(12) 0.43380(11) 0.0365(4) Uani 1 1 d . . . . .
N3 N 0.21234(15) 0.17892(11) 0.36037(11) 0.0316(4) Uani 1 1 d . . . . .
C4 C 0.14427(18) 0.14025(13) 0.31571(12) 0.0300(4) Uani 1 1 d . . . . .
C5 C 0.05251(19) 0.11555(13) 0.37093(12) 0.0321(4) Uani 1 1 d . . . . .
N6 N -0.04504(16) 0.07357(12) 0.36081(11) 0.0356(4) Uani 1 1 d . . . . .
H6 H -0.0482 0.0584 0.3144 0.043 Uiso 1 1 calc R U . . .
C7 C -0.1393(2) 0.05198(14) 0.41441(13) 0.0357(5) Uani 1 1 d . . . . .
O7 O -0.13932(17) 0.06446(13) 0.48263(10) 0.0527(5) Uani 1 1 d . . . . .
C8 C -0.23981(19) 0.01433(14) 0.38165(14) 0.0361(5) Uani 1 1 d . . . . .
C9 C -0.3315(2) -0.01620(15) 0.43554(15) 0.0412(5) Uani 1 1 d . . . . .
H9 H -0.3283 -0.0132 0.4911 0.049 Uiso 1 1 calc R U . . .
C10 C -0.4275(2) -0.05088(16) 0.40920(16) 0.0454(6) Uani 1 1 d . . . . .
H10 H -0.4893 -0.0720 0.4471 0.054 Uiso 1 1 calc R U . . .
C11 C -0.4352(2) -0.05535(17) 0.32880(17) 0.0478(6) Uani 1 1 d . . . . .
H11 H -0.5022 -0.0787 0.3111 0.057 Uiso 1 1 calc R U . . .
C12 C -0.3442(2) -0.0254(2) 0.27428(17) 0.0566(7) Uani 1 1 d . . . . .
H12 H -0.3480 -0.0288 0.2189 0.068 Uiso 1 1 calc R U . . .
C13 C -0.2473(2) 0.00960(19) 0.30031(16) 0.0506(6) Uani 1 1 d . . . . .
H13 H -0.1854 0.0305 0.2624 0.061 Uiso 1 1 calc R U . . .
C14 C 0.32306(18) 0.22031(14) 0.33582(13) 0.0332(4) Uani 1 1 d . . . . .
C15 C 0.4312(2) 0.17551(16) 0.36100(15) 0.0436(5) Uani 1 1 d . . . . .
H15 H 0.4340 0.1175 0.3945 0.052 Uiso 1 1 calc R U . . .
C16 C 0.5356(2) 0.21651(19) 0.33663(18) 0.0528(6) Uani 1 1 d . . . . .
H16 H 0.6110 0.1871 0.3539 0.063 Uiso 1 1 calc R U . . .
C17 C 0.5295(2) 0.30018(19) 0.28718(17) 0.0505(6) Uani 1 1 d . . . . .
H17 H 0.6013 0.3278 0.2699 0.061 Uiso 1 1 calc R U . . .
C18 C 0.4202(2) 0.34491(16) 0.26220(15) 0.0419(5) Uani 1 1 d . . . . .
H18 H 0.4175 0.4025 0.2279 0.050 Uiso 1 1 calc R U . . .
C19 C 0.31506(19) 0.30519(14) 0.28757(13) 0.0341(4) Uani 1 1 d . . . . .
O20 O 0.20309(14) 0.34176(10) 0.26964(10) 0.0414(4) Uani 1 1 d . . . . .
C21 C 0.1915(3) 0.42772(17) 0.21660(19) 0.0564(7) Uani 1 1 d . . . . .
H21A H 0.2341 0.4664 0.2406 0.085 Uiso 1 1 calc R U . . .
H21B H 0.1066 0.4478 0.2104 0.085 Uiso 1 1 calc R U . . .
H21C H 0.2257 0.4279 0.1625 0.085 Uiso 1 1 calc R U . . .
B22 B 0.1651(2) 0.11690(14) 0.22628(14) 0.0288(4) Uani 1 1 d . . . . .
C23 C 0.03199(18) 0.13300(13) 0.18251(12) 0.0300(4) Uani 1 1 d . . . . .
C24 C -0.01117(18) 0.07649(14) 0.14103(12) 0.0326(4) Uani 1 1 d . . . . .
H24 H 0.0357 0.0247 0.1411 0.039 Uiso 1 1 calc R U . . .
C25 C -0.1207(2) 0.09332(16) 0.09938(14) 0.0406(5) Uani 1 1 d . . . . .
H25 H -0.1467 0.0536 0.0714 0.049 Uiso 1 1 calc R U . . .
C26 C -0.1906(2) 0.16754(18) 0.09900(15) 0.0468(6) Uani 1 1 d . . . . .
H26 H -0.2643 0.1800 0.0699 0.056 Uiso 1 1 calc R U . . .
C27 C -0.1526(2) 0.22408(17) 0.14144(15) 0.0465(6) Uani 1 1 d . . . . .
H27 H -0.2015 0.2745 0.1430 0.056 Uiso 1 1 calc R U . . .
C28 C -0.0430(2) 0.20684(14) 0.18162(13) 0.0368(5) Uani 1 1 d . . . . .
H28 H -0.0179 0.2468 0.2096 0.044 Uiso 1 1 calc R U . . .
C29 C 0.21474(17) 0.01465(13) 0.24732(13) 0.0307(4) Uani 1 1 d . . . . .
C30 C 0.2572(2) -0.02112(15) 0.18338(15) 0.0388(5) Uani 1 1 d . . . . .
H30 H 0.2589 0.0154 0.1288 0.047 Uiso 1 1 calc R U . . .
C31 C 0.2968(2) -0.10774(16) 0.19699(19) 0.0490(6) Uani 1 1 d . . . . .
H31 H 0.3233 -0.1296 0.1519 0.059 Uiso 1 1 calc R U . . .
C32 C 0.2979(2) -0.16221(15) 0.2760(2) 0.0512(7) Uani 1 1 d . . . . .
H32 H 0.3253 -0.2214 0.2857 0.061 Uiso 1 1 calc R U . . .
C33 C 0.2588(2) -0.12922(15) 0.33985(17) 0.0455(6) Uani 1 1 d . . . . .
H33 H 0.2597 -0.1660 0.3944 0.055 Uiso 1 1 calc R U . . .
C34 C 0.21790(18) -0.04293(14) 0.32606(14) 0.0367(5) Uani 1 1 d . . . . .
H34 H 0.1911 -0.0222 0.3717 0.044 Uiso 1 1 calc R U . . .
C35 C 0.25913(19) 0.17932(13) 0.16729(12) 0.0322(4) Uani 1 1 d . . . . .
C36 C 0.2234(2) 0.25665(14) 0.10862(13) 0.0380(5) Uani 1 1 d . . . . .
H36 H 0.1404 0.2734 0.1014 0.046 Uiso 1 1 calc R U . . .
C37 C 0.3051(3) 0.30944(17) 0.06080(16) 0.0522(7) Uani 1 1 d . . . . .
H37 H 0.2776 0.3610 0.0212 0.063 Uiso 1 1 calc R U . . .
C38 C 0.4260(3) 0.2873(2) 0.07063(19) 0.0634(8) Uani 1 1 d . . . . .
H38 H 0.4821 0.3237 0.0383 0.076 Uiso 1 1 calc R U . . .
C39 C 0.4652(3) 0.2115(2) 0.1282(2) 0.0618(8) Uani 1 1 d . . . . .
H39 H 0.5485 0.1961 0.1356 0.074 Uiso 1 1 calc R U . . .
C40 C 0.3829(2) 0.15808(16) 0.17476(16) 0.0440(5) Uani 1 1 d . . . . .
H40 H 0.4111 0.1057 0.2128 0.053 Uiso 1 1 calc R U . . .
O101 O 0.54927(13) 0.68579(9) 0.29651(9) 0.0353(3) Uani 1 1 d . . . . .
N102 N 0.61362(16) 0.75056(11) 0.25144(12) 0.0359(4) Uani 1 1 d . . . . .
N103 N 0.70940(14) 0.71016(10) 0.23007(10) 0.0278(3) Uani 1 1 d . . . . .
C104 C 0.71652(17) 0.62163(12) 0.25683(12) 0.0265(4) Uani 1 1 d . . . . .
C105 C 0.61027(17) 0.60943(13) 0.30028(12) 0.0291(4) Uani 1 1 d . . . . .
N106 N 0.56304(15) 0.53530(11) 0.34475(11) 0.0329(4) Uani 1 1 d . . . . .
H106 H 0.6091 0.4869 0.3539 0.039 Uiso 1 1 calc R U . . .
C107 C 0.44707(19) 0.53034(15) 0.37682(13) 0.0350(5) Uani 1 1 d . . . . .
O107 O 0.37658(14) 0.59378(11) 0.36281(12) 0.0504(4) Uani 1 1 d . . . . .
C108 C 0.41692(19) 0.44430(14) 0.42891(13) 0.0338(4) Uani 1 1 d . . . . .
C109 C 0.5010(2) 0.37993(16) 0.46750(14) 0.0416(5) Uani 1 1 d . . . . .
H109 H 0.5839 0.3884 0.4599 0.050 Uiso 1 1 calc R U . . .
C110 C 0.4633(3) 0.30261(17) 0.51752(16) 0.0494(6) Uani 1 1 d . . . . .
H110 H 0.5209 0.2583 0.5443 0.059 Uiso 1 1 calc R U . . .
C111 C 0.3434(3) 0.28975(17) 0.52854(15) 0.0484(6) Uani 1 1 d . . . . .
H111 H 0.3185 0.2368 0.5631 0.058 Uiso 1 1 calc R U . . .
C112 C 0.2597(2) 0.35348(16) 0.48959(16) 0.0461(6) Uani 1 1 d . . . . .
H112 H 0.1770 0.3442 0.4968 0.055 Uiso 1 1 calc R U . . .
C113 C 0.2949(2) 0.43083(16) 0.44008(15) 0.0405(5) Uani 1 1 d . . . . .
H113 H 0.2367 0.4748 0.4136 0.049 Uiso 1 1 calc R U . . .
C114 C 0.79535(18) 0.76651(13) 0.18223(13) 0.0305(4) Uani 1 1 d . . . . .
C115 C 0.7909(2) 0.78774(17) 0.09766(14) 0.0460(6) Uani 1 1 d . . . . .
H115 H 0.7315 0.7666 0.0701 0.055 Uiso 1 1 calc R U . . .
C116 C 0.8753(3) 0.84081(19) 0.05347(15) 0.0537(7) Uani 1 1 d . . . . .
H116 H 0.8741 0.8570 -0.0051 0.064 Uiso 1 1 calc R U . . .
C117 C 0.9606(2) 0.86985(16) 0.09519(15) 0.0459(6) Uani 1 1 d . . . . .
H117 H 1.0189 0.9055 0.0646 0.055 Uiso 1 1 calc R U . . .
C118 C 0.9642(2) 0.84882(14) 0.18027(13) 0.0356(5) Uani 1 1 d . . . . .
H118 H 1.0241 0.8698 0.2076 0.043 Uiso 1 1 calc R U . . .
C119 C 0.87935(18) 0.79676(12) 0.22539(12) 0.0286(4) Uani 1 1 d . . . . .
O120 O 0.87000(13) 0.77206(10) 0.30872(9) 0.0336(3) Uani 1 1 d . . . . .
C121 C 0.9587(2) 0.79954(18) 0.35446(15) 0.0464(6) Uani 1 1 d . . . . .
H12A H 1.0379 0.7756 0.3426 0.070 Uiso 1 1 calc R U . . .
H12B H 0.9418 0.7789 0.4136 0.070 Uiso 1 1 calc R U . . .
H12C H 0.9571 0.8629 0.3386 0.070 Uiso 1 1 calc R U . . .
B122 B 0.81864(19) 0.55106(14) 0.23510(13) 0.0262(4) Uani 1 1 d . . . . .
C123 C 0.77118(18) 0.52101(12) 0.15591(11) 0.0275(4) Uani 1 1 d . . . . .
C124 C 0.64989(19) 0.51709(13) 0.14030(12) 0.0320(4) Uani 1 1 d . . . . .
H124 H 0.5922 0.5399 0.1725 0.038 Uiso 1 1 calc R U . . .
C125 C 0.6100(2) 0.48127(15) 0.07982(14) 0.0402(5) Uani 1 1 d . . . . .
H125 H 0.5266 0.4790 0.0722 0.048 Uiso 1 1 calc R U . . .
C126 C 0.6915(2) 0.44893(15) 0.03059(14) 0.0422(5) Uani 1 1 d . . . . .
H126 H 0.6647 0.4250 -0.0113 0.051 Uiso 1 1 calc R U . . .
C127 C 0.8126(2) 0.45196(15) 0.04327(14) 0.0401(5) Uani 1 1 d . . . . .
H127 H 0.8696 0.4309 0.0094 0.048 Uiso 1 1 calc R U . . .
C128 C 0.8507(2) 0.48584(13) 0.10561(13) 0.0341(4) Uani 1 1 d . . . . .
H128 H 0.9342 0.4852 0.1146 0.041 Uiso 1 1 calc R U . . .
C129 C 0.82720(17) 0.46507(13) 0.31521(12) 0.0297(4) Uani 1 1 d . . . . .
C130 C 0.83855(19) 0.38095(14) 0.30517(14) 0.0346(4) Uani 1 1 d . . . . .
H130 H 0.8374 0.3738 0.2509 0.041 Uiso 1 1 calc R U . . .
C131 C 0.8513(2) 0.30756(16) 0.37115(16) 0.0445(5) Uani 1 1 d . . . . .
H131 H 0.8586 0.2518 0.3613 0.053 Uiso 1 1 calc R U . . .
C132 C 0.8535(2) 0.31507(18) 0.45053(16) 0.0515(6) Uani 1 1 d . . . . .
H132 H 0.8634 0.2649 0.4956 0.062 Uiso 1 1 calc R U . . .
C133 C 0.8412(2) 0.3964(2) 0.46389(15) 0.0541(7) Uani 1 1 d . . . . .
H133 H 0.8418 0.4023 0.5186 0.065 Uiso 1 1 calc R U . . .
C134 C 0.8279(2) 0.46992(17) 0.39742(14) 0.0415(5) Uani 1 1 d . . . . .
H134 H 0.8191 0.5253 0.4081 0.050 Uiso 1 1 calc R U . . .
C135 C 0.94857(18) 0.59372(13) 0.21910(14) 0.0317(4) Uani 1 1 d . . . . .
C136 C 1.0209(2) 0.59694(14) 0.28537(17) 0.0418(5) Uani 1 1 d . . . . .
H136 H 0.9935 0.5734 0.3400 0.050 Uiso 1 1 calc R U . . .
C137 C 1.1302(2) 0.63304(16) 0.2741(2) 0.0541(7) Uani 1 1 d . . . . .
H137 H 1.1756 0.6352 0.3205 0.065 Uiso 1 1 calc R U . . .
C138 C 1.1731(2) 0.66571(18) 0.1961(2) 0.0617(8) Uani 1 1 d . . . . .
H138 H 1.2495 0.6887 0.1884 0.074 Uiso 1 1 calc R U . . .
C139 C 1.1047(3) 0.66518(19) 0.1284(2) 0.0617(8) Uani 1 1 d . . . . .
H139 H 1.1338 0.6884 0.0742 0.074 Uiso 1 1 calc R U . . .
C140 C 0.9930(2) 0.63030(16) 0.14042(16) 0.0440(6) Uani 1 1 d . . . . .
H140 H 0.9460 0.6315 0.0937 0.053 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
O1 C5 1.347(3) . ?
O1 N2 1.366(2) . ?
N2 N3 1.315(2) . ?
N3 C4 1.368(3) . ?
N3 C14 1.450(3) . ?
C4 C5 1.379(3) . ?
C4 B22 1.652(3) . ?
C5 N6 1.361(3) . ?
N6 C7 1.377(3) . ?
N6 H6 0.8800 . ?
C7 O7 1.216(3) . ?
C7 C8 1.497(3) . ?
C8 C9 1.384(3) . ?
C8 C13 1.395(3) . ?
C9 C10 1.379(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.378(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.382(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.388(4) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.378(3) . ?
C14 C19 1.386(3) . ?
C15 C16 1.385(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.377(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.388(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.386(3) . ?
C18 H18 0.9500 . ?
C19 O20 1.351(3) . ?
O20 C21 1.429(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
B22 C35 1.637(3) . ?
B22 C29 1.642(3) . ?
B22 C23 1.650(3) . ?
C23 C24 1.399(3) . ?
C23 C28 1.399(3) . ?
C24 C25 1.399(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.377(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.388(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.390(3) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C34 1.399(3) . ?
C29 C30 1.407(3) . ?
C30 C31 1.389(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.383(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.370(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.387(3) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.404(3) . ?
C35 C40 1.405(3) . ?
C36 C37 1.387(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.378(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.388(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.388(3) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
O101 C105 1.347(2) . ?
O101 N102 1.358(2) . ?
N102 N103 1.307(2) . ?
N103 C104 1.369(3) . ?
N103 C114 1.449(2) . ?
C104 C105 1.383(3) . ?
C104 B122 1.656(3) . ?
C105 N106 1.363(3) . ?
N106 C107 1.396(3) . ?
N106 H106 0.8800 . ?
C107 O107 1.217(3) . ?
C107 C108 1.484(3) . ?
C108 C109 1.380(3) . ?
C108 C113 1.401(3) . ?
C109 C110 1.391(3) . ?
C109 H109 0.9500 . ?
C110 C111 1.375(4) . ?
C110 H110 0.9500 . ?
C111 C112 1.374(4) . ?
C111 H111 0.9500 . ?
C112 C113 1.378(3) . ?
C112 H112 0.9500 . ?
C113 H113 0.9500 . ?
C114 C115 1.373(3) . ?
C114 C119 1.390(3) . ?
C115 C116 1.387(3) . ?
C115 H115 0.9500 . ?
C116 C117 1.375(4) . ?
C116 H116 0.9500 . ?
C117 C118 1.381(3) . ?
C117 H117 0.9500 . ?
C118 C119 1.388(3) . ?
C118 H118 0.9500 . ?
C119 O120 1.356(2) . ?
O120 C121 1.432(3) . ?
C121 H12A 0.9800 . ?
C121 H12B 0.9800 . ?
C121 H12C 0.9800 . ?
B122 C135 1.641(3) . ?
B122 C123 1.643(3) . ?
B122 C129 1.652(3) . ?
C123 C124 1.399(3) . ?
C123 C128 1.406(3) . ?
C124 C125 1.390(3) . ?
C124 H124 0.9500 . ?
C125 C126 1.385(4) . ?
C125 H125 0.9500 . ?
C126 C127 1.385(4) . ?
C126 H126 0.9500 . ?
C127 C128 1.390(3) . ?
C127 H127 0.9500 . ?
C128 H128 0.9500 . ?
C129 C130 1.401(3) . ?
C129 C134 1.406(3) . ?
C130 C131 1.389(3) . ?
C130 H130 0.9500 . ?
C131 C132 1.373(4) . ?
C131 H131 0.9500 . ?
C132 C133 1.378(4) . ?
C132 H132 0.9500 . ?
C133 C134 1.396(4) . ?
C133 H133 0.9500 . ?
C134 H134 0.9500 . ?
C135 C140 1.395(3) . ?
C135 C136 1.406(3) . ?
C136 C137 1.381(3) . ?
C136 H136 0.9500 . ?
C137 C138 1.368(5) . ?
C137 H137 0.9500 . ?
C138 C139 1.389(5) . ?
C138 H138 0.9500 . ?
C139 C140 1.397(3) . ?
C139 H139 0.9500 . ?
C140 H140 0.9500 . ?

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
C5 O1 N2 108.42(15) . . ?
N3 N2 O1 103.76(15) . . ?
N2 N3 C4 116.43(17) . . ?
N2 N3 C14 115.67(16) . . ?
C4 N3 C14 127.88(17) . . ?
N3 C4 C5 100.02(17) . . ?
N3 C4 B22 132.88(17) . . ?
C5 C4 B22 126.80(18) . . ?
O1 C5 N6 120.87(18) . . ?
O1 C5 C4 111.38(18) . . ?
N6 C5 C4 127.74(19) . . ?
C5 N6 C7 127.88(19) . . ?
C5 N6 H6 116.1 . . ?
C7 N6 H6 116.1 . . ?
O7 C7 N6 121.2(2) . . ?
O7 C7 C8 123.7(2) . . ?
N6 C7 C8 115.09(19) . . ?
C9 C8 C13 118.5(2) . . ?
C9 C8 C7 117.5(2) . . ?
C13 C8 C7 124.02(19) . . ?
C10 C9 C8 120.5(2) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C11 C10 C9 121.1(2) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C10 C11 C12 119.1(2) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
C11 C12 C13 120.1(3) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C12 C13 C8 120.6(2) . . ?
C12 C13 H13 119.7 . . ?
C8 C13 H13 119.7 . . ?
C15 C14 C19 122.3(2) . . ?
C15 C14 N3 120.0(2) . . ?
C19 C14 N3 117.68(18) . . ?
C14 C15 C16 118.8(2) . . ?
C14 C15 H15 120.6 . . ?
C16 C15 H15 120.6 . . ?
C17 C16 C15 119.7(2) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C16 C17 C18 121.2(2) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C19 C18 C17 119.7(2) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
O20 C19 C18 125.9(2) . . ?
O20 C19 C14 115.84(19) . . ?
C18 C19 C14 118.3(2) . . ?
C19 O20 C21 117.34(19) . . ?
O20 C21 H21A 109.5 . . ?
O20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C35 B22 C29 111.17(16) . . ?
C35 B22 C23 109.90(16) . . ?
C29 B22 C23 111.72(16) . . ?
C35 B22 C4 111.98(16) . . ?
C29 B22 C4 106.56(16) . . ?
C23 B22 C4 105.35(16) . . ?
C24 C23 C28 115.66(19) . . ?
C24 C23 B22 122.74(18) . . ?
C28 C23 B22 121.54(19) . . ?
C23 C24 C25 122.5(2) . . ?
C23 C24 H24 118.7 . . ?
C25 C24 H24 118.7 . . ?
C26 C25 C24 119.8(2) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C25 C26 C27 119.5(2) . . ?
C25 C26 H26 120.3 . . ?
C27 C26 H26 120.3 . . ?
C26 C27 C28 119.9(2) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 C23 122.6(2) . . ?
C27 C28 H28 118.7 . . ?
C23 C28 H28 118.7 . . ?
C34 C29 C30 115.1(2) . . ?
C34 C29 B22 124.95(19) . . ?
C30 C29 B22 119.91(19) . . ?
C31 C30 C29 122.5(2) . . ?
C31 C30 H30 118.7 . . ?
C29 C30 H30 118.7 . . ?
C32 C31 C30 120.2(2) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C33 C32 C31 118.8(2) . . ?
C33 C32 H32 120.6 . . ?
C31 C32 H32 120.6 . . ?
C32 C33 C34 121.0(2) . . ?
C32 C33 H33 119.5 . . ?
C34 C33 H33 119.5 . . ?
C33 C34 C29 122.4(2) . . ?
C33 C34 H34 118.8 . . ?
C29 C34 H34 118.8 . . ?
C36 C35 C40 116.1(2) . . ?
C36 C35 B22 123.35(19) . . ?
C40 C35 B22 120.51(19) . . ?
C37 C36 C35 122.2(2) . . ?
C37 C36 H36 118.9 . . ?
C35 C36 H36 118.9 . . ?
C38 C37 C36 120.1(3) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C37 C38 C39 119.5(2) . . ?
C37 C38 H38 120.2 . . ?
C39 C38 H38 120.2 . . ?
C38 C39 C40 120.1(3) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C39 C40 C35 121.9(3) . . ?
C39 C40 H40 119.0 . . ?
C35 C40 H40 119.0 . . ?
C105 O101 N102 108.75(15) . . ?
N103 N102 O101 103.96(15) . . ?
N102 N103 C104 116.52(16) . . ?
N102 N103 C114 114.60(16) . . ?
C104 N103 C114 128.87(16) . . ?
N103 C104 C105 99.87(16) . . ?
N103 C104 B122 128.96(17) . . ?
C105 C104 B122 130.96(17) . . ?
O101 C105 N106 118.61(17) . . ?
O101 C105 C104 110.89(17) . . ?
N106 C105 C104 130.49(19) . . ?
C105 N106 C107 124.89(18) . . ?
C105 N106 H106 117.6 . . ?
C107 N106 H106 117.6 . . ?
O107 C107 N106 121.0(2) . . ?
O107 C107 C108 122.9(2) . . ?
N106 C107 C108 116.03(19) . . ?
C109 C108 C113 119.7(2) . . ?
C109 C108 C107 123.9(2) . . ?
C113 C108 C107 116.3(2) . . ?
C108 C109 C110 119.5(2) . . ?
C108 C109 H109 120.3 . . ?
C110 C109 H109 120.3 . . ?
C111 C110 C109 120.6(3) . . ?
C111 C110 H110 119.7 . . ?
C109 C110 H110 119.7 . . ?
C112 C111 C110 120.0(2) . . ?
C112 C111 H111 120.0 . . ?
C110 C111 H111 120.0 . . ?
C111 C112 C113 120.4(2) . . ?
C111 C112 H112 119.8 . . ?
C113 C112 H112 119.8 . . ?
C112 C113 C108 119.8(2) . . ?
C112 C113 H113 120.1 . . ?
C108 C113 H113 120.1 . . ?
C115 C114 C119 123.01(19) . . ?
C115 C114 N103 119.62(19) . . ?
C119 C114 N103 117.37(17) . . ?
C114 C115 C116 118.4(2) . . ?
C114 C115 H115 120.8 . . ?
C116 C115 H115 120.8 . . ?
C117 C116 C115 119.4(2) . . ?
C117 C116 H116 120.3 . . ?
C115 C116 H116 120.3 . . ?
C116 C117 C118 122.0(2) . . ?
C116 C117 H117 119.0 . . ?
C118 C117 H117 119.0 . . ?
C117 C118 C119 119.3(2) . . ?
C117 C118 H118 120.4 . . ?
C119 C118 H118 120.4 . . ?
O120 C119 C118 126.08(18) . . ?
O120 C119 C114 116.02(17) . . ?
C118 C119 C114 117.90(19) . . ?
C119 O120 C121 116.91(16) . . ?
O120 C121 H12A 109.5 . . ?
O120 C121 H12B 109.5 . . ?
H12A C121 H12B 109.5 . . ?
O120 C121 H12C 109.5 . . ?
H12A C121 H12C 109.5 . . ?
H12B C121 H12C 109.5 . . ?
C135 B122 C123 113.36(16) . . ?
C135 B122 C129 109.94(16) . . ?
C123 B122 C129 107.88(15) . . ?
C135 B122 C104 109.88(15) . . ?
C123 B122 C104 108.14(15) . . ?
C129 B122 C104 107.43(15) . . ?
C124 C123 C128 114.95(18) . . ?
C124 C123 B122 122.95(17) . . ?
C128 C123 B122 121.53(18) . . ?
C125 C124 C123 123.0(2) . . ?
C125 C124 H124 118.5 . . ?
C123 C124 H124 118.5 . . ?
C126 C125 C124 120.1(2) . . ?
C126 C125 H125 119.9 . . ?
C124 C125 H125 119.9 . . ?
C127 C126 C125 119.1(2) . . ?
C127 C126 H126 120.5 . . ?
C125 C126 H126 120.5 . . ?
C126 C127 C128 119.9(2) . . ?
C126 C127 H127 120.0 . . ?
C128 C127 H127 120.0 . . ?
C127 C128 C123 122.9(2) . . ?
C127 C128 H128 118.5 . . ?
C123 C128 H128 118.5 . . ?
C130 C129 C134 115.01(19) . . ?
C130 C129 B122 121.48(18) . . ?
C134 C129 B122 123.48(19) . . ?
C131 C130 C129 122.8(2) . . ?
C131 C130 H130 118.6 . . ?
C129 C130 H130 118.6 . . ?
C132 C131 C130 120.4(2) . . ?
C132 C131 H131 119.8 . . ?
C130 C131 H131 119.8 . . ?
C131 C132 C133 119.1(2) . . ?
C131 C132 H132 120.4 . . ?
C133 C132 H132 120.4 . . ?
C132 C133 C134 120.3(2) . . ?
C132 C133 H133 119.9 . . ?
C134 C133 H133 119.9 . . ?
C133 C134 C129 122.4(2) . . ?
C133 C134 H134 118.8 . . ?
C129 C134 H134 118.8 . . ?
C140 C135 C136 116.0(2) . . ?
C140 C135 B122 122.94(19) . . ?
C136 C135 B122 121.0(2) . . ?
C137 C136 C135 122.5(3) . . ?
C137 C136 H136 118.7 . . ?
C135 C136 H136 118.7 . . ?
C138 C137 C136 120.0(3) . . ?
C138 C137 H137 120.0 . . ?
C136 C137 H137 120.0 . . ?
C137 C138 C139 119.9(2) . . ?
C137 C138 H138 120.1 . . ?
C139 C138 H138 120.1 . . ?
C138 C139 C140 119.7(3) . . ?
C138 C139 H139 120.2 . . ?
C140 C139 H139 120.2 . . ?
C135 C140 C139 121.8(3) . . ?
C135 C140 H140 119.1 . . ?
C139 C140 H140 119.1 . . ?

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
C5 O1 N2 N3 -0.2(2) . . . . ?
O1 N2 N3 C4 0.6(2) . . . . ?
O1 N2 N3 C14 179.09(16) . . . . ?
N2 N3 C4 C5 -0.8(2) . . . . ?
C14 N3 C4 C5 -179.03(19) . . . . ?
N2 N3 C4 B22 -174.5(2) . . . . ?
C14 N3 C4 B22 7.2(3) . . . . ?
N2 O1 C5 N6 -179.36(19) . . . . ?
N2 O1 C5 C4 -0.3(2) . . . . ?
N3 C4 C5 O1 0.6(2) . . . . ?
B22 C4 C5 O1 174.90(18) . . . . ?
N3 C4 C5 N6 179.6(2) . . . . ?
B22 C4 C5 N6 -6.1(4) . . . . ?
O1 C5 N6 C7 1.8(3) . . . . ?
C4 C5 N6 C7 -177.1(2) . . . . ?
C5 N6 C7 O7 -5.3(4) . . . . ?
C5 N6 C7 C8 173.7(2) . . . . ?
O7 C7 C8 C9 -7.1(3) . . . . ?
N6 C7 C8 C9 173.9(2) . . . . ?
O7 C7 C8 C13 171.8(2) . . . . ?
N6 C7 C8 C13 -7.2(3) . . . . ?
C13 C8 C9 C10 0.4(4) . . . . ?
C7 C8 C9 C10 179.3(2) . . . . ?
C8 C9 C10 C11 -0.6(4) . . . . ?
C9 C10 C11 C12 0.8(4) . . . . ?
C10 C11 C12 C13 -0.8(4) . . . . ?
C11 C12 C13 C8 0.6(5) . . . . ?
C9 C8 C13 C12 -0.4(4) . . . . ?
C7 C8 C13 C12 -179.3(3) . . . . ?
N2 N3 C14 C15 83.5(3) . . . . ?
C4 N3 C14 C15 -98.3(3) . . . . ?
N2 N3 C14 C19 -96.0(2) . . . . ?
C4 N3 C14 C19 82.2(3) . . . . ?
C19 C14 C15 C16 -0.6(4) . . . . ?
N3 C14 C15 C16 179.9(2) . . . . ?
C14 C15 C16 C17 -0.9(4) . . . . ?
C15 C16 C17 C18 1.0(4) . . . . ?
C16 C17 C18 C19 0.3(4) . . . . ?
C17 C18 C19 O20 178.2(2) . . . . ?
C17 C18 C19 C14 -1.7(3) . . . . ?
C15 C14 C19 O20 -178.1(2) . . . . ?
N3 C14 C19 O20 1.4(3) . . . . ?
C15 C14 C19 C18 1.9(3) . . . . ?
N3 C14 C19 C18 -178.64(19) . . . . ?
C18 C19 O20 C21 3.1(3) . . . . ?
C14 C19 O20 C21 -176.9(2) . . . . ?
N3 C4 B22 C35 -24.0(3) . . . . ?
C5 C4 B22 C35 163.6(2) . . . . ?
N3 C4 B22 C29 97.7(2) . . . . ?
C5 C4 B22 C29 -74.6(2) . . . . ?
N3 C4 B22 C23 -143.5(2) . . . . ?
C5 C4 B22 C23 44.2(3) . . . . ?
C35 B22 C23 C24 101.5(2) . . . . ?
C29 B22 C23 C24 -22.4(3) . . . . ?
C4 B22 C23 C24 -137.72(18) . . . . ?
C35 B22 C23 C28 -75.6(2) . . . . ?
C29 B22 C23 C28 160.48(18) . . . . ?
C4 B22 C23 C28 45.2(2) . . . . ?
C28 C23 C24 C25 1.6(3) . . . . ?
B22 C23 C24 C25 -175.68(18) . . . . ?
C23 C24 C25 C26 -0.6(3) . . . . ?
C24 C25 C26 C27 -1.3(3) . . . . ?
C25 C26 C27 C28 2.0(4) . . . . ?
C26 C27 C28 C23 -1.0(3) . . . . ?
C24 C23 C28 C27 -0.8(3) . . . . ?
B22 C23 C28 C27 176.5(2) . . . . ?
C35 B22 C29 C34 132.1(2) . . . . ?
C23 B22 C29 C34 -104.8(2) . . . . ?
C4 B22 C29 C34 9.8(3) . . . . ?
C35 B22 C29 C30 -48.6(2) . . . . ?
C23 B22 C29 C30 74.6(2) . . . . ?
C4 B22 C29 C30 -170.87(18) . . . . ?
C34 C29 C30 C31 1.4(3) . . . . ?
B22 C29 C30 C31 -178.0(2) . . . . ?
C29 C30 C31 C32 -1.3(4) . . . . ?
C30 C31 C32 C33 0.3(4) . . . . ?
C31 C32 C33 C34 0.4(3) . . . . ?
C32 C33 C34 C29 -0.3(3) . . . . ?
C30 C29 C34 C33 -0.6(3) . . . . ?
B22 C29 C34 C33 178.71(19) . . . . ?
C29 B22 C35 C36 148.01(19) . . . . ?
C23 B22 C35 C36 23.8(3) . . . . ?
C4 B22 C35 C36 -92.9(2) . . . . ?
C29 B22 C35 C40 -33.5(3) . . . . ?
C23 B22 C35 C40 -157.67(19) . . . . ?
C4 B22 C35 C40 85.6(2) . . . . ?
C40 C35 C36 C37 -0.2(3) . . . . ?
B22 C35 C36 C37 178.4(2) . . . . ?
C35 C36 C37 C38 -0.8(4) . . . . ?
C36 C37 C38 C39 0.6(4) . . . . ?
C37 C38 C39 C40 0.6(5) . . . . ?
C38 C39 C40 C35 -1.7(4) . . . . ?
C36 C35 C40 C39 1.4(3) . . . . ?
B22 C35 C40 C39 -177.2(2) . . . . ?
C105 O101 N102 N103 0.3(2) . . . . ?
O101 N102 N103 C104 0.2(2) . . . . ?
O101 N102 N103 C114 -178.53(15) . . . . ?
N102 N103 C104 C105 -0.5(2) . . . . ?
C114 N103 C104 C105 177.94(18) . . . . ?
N102 N103 C104 B122 174.65(18) . . . . ?
C114 N103 C104 B122 -6.9(3) . . . . ?
N102 O101 C105 N106 178.28(17) . . . . ?
N102 O101 C105 C104 -0.7(2) . . . . ?
N103 C104 C105 O101 0.7(2) . . . . ?
B122 C104 C105 O101 -174.35(18) . . . . ?
N103 C104 C105 N106 -178.1(2) . . . . ?
B122 C104 C105 N106 6.9(4) . . . . ?
O101 C105 N106 C107 10.4(3) . . . . ?
C104 C105 N106 C107 -170.8(2) . . . . ?
C105 N106 C107 O107 3.9(3) . . . . ?
C105 N106 C107 C108 -175.41(18) . . . . ?
O107 C107 C108 C109 -158.3(2) . . . . ?
N106 C107 C108 C109 21.0(3) . . . . ?
O107 C107 C108 C113 19.9(3) . . . . ?
N106 C107 C108 C113 -160.83(19) . . . . ?
C113 C108 C109 C110 -0.4(3) . . . . ?
C107 C108 C109 C110 177.6(2) . . . . ?
C108 C109 C110 C111 0.2(4) . . . . ?
C109 C110 C111 C112 0.3(4) . . . . ?
C110 C111 C112 C113 -0.7(4) . . . . ?
C111 C112 C113 C108 0.5(4) . . . . ?
C109 C108 C113 C112 0.1(3) . . . . ?
C107 C108 C113 C112 -178.1(2) . . . . ?
N102 N103 C114 C115 -93.1(2) . . . . ?
C104 N103 C114 C115 88.4(3) . . . . ?
N102 N103 C114 C119 86.8(2) . . . . ?
C104 N103 C114 C119 -91.7(2) . . . . ?
C119 C114 C115 C116 1.0(4) . . . . ?
N103 C114 C115 C116 -179.1(2) . . . . ?
C114 C115 C116 C117 0.5(4) . . . . ?
C115 C116 C117 C118 -0.9(4) . . . . ?
C116 C117 C118 C119 0.0(4) . . . . ?
C117 C118 C119 O120 -178.7(2) . . . . ?
C117 C118 C119 C114 1.3(3) . . . . ?
C115 C114 C119 O120 178.2(2) . . . . ?
N103 C114 C119 O120 -1.8(3) . . . . ?
C115 C114 C119 C118 -1.8(3) . . . . ?
N103 C114 C119 C118 178.25(18) . . . . ?
C118 C119 O120 C121 -2.5(3) . . . . ?
C114 C119 O120 C121 177.5(2) . . . . ?
N103 C104 B122 C135 31.0(3) . . . . ?
C105 C104 B122 C135 -155.2(2) . . . . ?
N103 C104 B122 C123 -93.2(2) . . . . ?
C105 C104 B122 C123 80.6(2) . . . . ?
N103 C104 B122 C129 150.63(18) . . . . ?
C105 C104 B122 C129 -35.7(3) . . . . ?
C135 B122 C123 C124 -152.93(18) . . . . ?
C129 B122 C123 C124 85.1(2) . . . . ?
C104 B122 C123 C124 -30.8(2) . . . . ?
C135 B122 C123 C128 36.1(2) . . . . ?
C129 B122 C123 C128 -85.8(2) . . . . ?
C104 B122 C123 C128 158.24(17) . . . . ?
C128 C123 C124 C125 0.0(3) . . . . ?
B122 C123 C124 C125 -171.46(19) . . . . ?
C123 C124 C125 C126 -1.3(3) . . . . ?
C124 C125 C126 C127 0.8(3) . . . . ?
C125 C126 C127 C128 1.0(3) . . . . ?
C126 C127 C128 C123 -2.4(3) . . . . ?
C124 C123 C128 C127 1.9(3) . . . . ?
B122 C123 C128 C127 173.47(19) . . . . ?
C135 B122 C129 C130 -101.3(2) . . . . ?
C123 B122 C129 C130 22.8(2) . . . . ?
C104 B122 C129 C130 139.18(18) . . . . ?
C135 B122 C129 C134 76.5(2) . . . . ?
C123 B122 C129 C134 -159.47(19) . . . . ?
C104 B122 C129 C134 -43.1(2) . . . . ?
C134 C129 C130 C131 -0.9(3) . . . . ?
B122 C129 C130 C131 177.02(19) . . . . ?
C129 C130 C131 C132 -0.1(4) . . . . ?
C130 C131 C132 C133 0.9(4) . . . . ?
C131 C132 C133 C134 -0.7(4) . . . . ?
C132 C133 C134 C129 -0.4(4) . . . . ?
C130 C129 C134 C133 1.1(3) . . . . ?
B122 C129 C134 C133 -176.7(2) . . . . ?
C123 B122 C135 C140 22.5(3) . . . . ?
C129 B122 C135 C140 143.3(2) . . . . ?
C104 B122 C135 C140 -98.6(2) . . . . ?
C123 B122 C135 C136 -158.94(18) . . . . ?
C129 B122 C135 C136 -38.1(2) . . . . ?
C104 B122 C135 C136 79.9(2) . . . . ?
C140 C135 C136 C137 -0.7(3) . . . . ?
B122 C135 C136 C137 -179.4(2) . . . . ?
C135 C136 C137 C138 -1.5(4) . . . . ?
C136 C137 C138 C139 2.2(4) . . . . ?
C137 C138 C139 C140 -0.7(4) . . . . ?
C136 C135 C140 C139 2.2(3) . . . . ?
B122 C135 C140 C139 -179.1(2) . . . . ?
C138 C139 C140 C135 -1.5(4) . . . . ?

_refine_diff_density_max         0.464
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.054



# SQUEEZE RESULTS (Version =  30118)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 1.000 188 40 'Et2 O'
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_schm118_compound_29
_database_code_depnum_ccdc_archive 'CCDC 1889201'
_audit_update_record             
;
2019-01-07 deposited with the CCDC.
2019-02-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
;
ethyl-N-(1-morpholinyl-1-thioxo-ethan-2-one)-carbamate 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C9 H14 N2 O4 S'
_chemical_formula_sum            'C9 H14 N2 O4 S'
_chemical_formula_weight         246.28

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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   23.9648(12)
_cell_length_b                   6.5378(3)
_cell_length_c                   14.6598(8)
_cell_angle_alpha                90
_cell_angle_beta                 92.9020(10)
_cell_angle_gamma                90
_cell_volume                     2293.9(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9893
_cell_measurement_theta_min      3.7
_cell_measurement_theta_max      72.1

_exptl_crystal_description       blocks
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_F_000             1040
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    2.563
_shelx_estimated_absorpt_T_min   0.392
_shelx_estimated_absorpt_T_max   0.700
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4870
_exptl_absorpt_correction_T_max  0.6967
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2014)'
_exptl_absorpt_special_details   ?

_exptl_special_details           
;
 dx = 40 mm, 1 deg., 14+1 runs, 2190 frames, 12/18/24 sec./frame
;


_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'INCOATEC microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 VENTURE with Photon100 detector'
_diffrn_measurement_method       'rotation in φ and ω, 1°, shutterless'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            14352
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.693
_diffrn_reflns_theta_max         72.187
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             2240
_reflns_number_gt                2230
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       APEX3
_computing_cell_refinement       APEX3
_computing_data_reduction        SAINT
_computing_structure_solution    SHELXS-97
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    .
_computing_publication_material  publCIF

_refine_special_details          ?

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0329P)²+2.6048P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00204(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2240
_refine_ls_number_parameters     149
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0293
_refine_ls_wR_factor_ref         0.0733
_refine_ls_wR_factor_gt          0.0733
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1 C 0.08627(5) 0.42167(18) 0.49312(8) 0.0122(2) Uani 1 1 d . . . . .
S1 S 0.11941(2) 0.64148(5) 0.51512(2) 0.01956(12) Uani 1 1 d . . . . .
C2 C 0.07274(5) 0.29887(18) 0.57690(8) 0.0129(2) Uani 1 1 d . . . . .
O2 O 0.02941(4) 0.32681(15) 0.61498(6) 0.0201(2) Uani 1 1 d . . . . .
N3 N 0.11208(4) 0.16342(16) 0.61129(7) 0.0146(2) Uani 1 1 d D . . . .
H3 H 0.1030(6) 0.097(2) 0.6579(10) 0.018 Uiso 1 1 d D U . . .
C4 C 0.16277(5) 0.11672(18) 0.57337(8) 0.0139(3) Uani 1 1 d . . . . .
O4 O 0.17622(4) 0.16659(15) 0.49879(6) 0.0204(2) Uani 1 1 d . . . . .
O5 O 0.19309(4) 0.00609(14) 0.63420(6) 0.0173(2) Uani 1 1 d . . . . .
C6 C 0.24680(5) -0.0642(2) 0.60360(10) 0.0228(3) Uani 1 1 d . . . . .
H6A H 0.2743 0.0491 0.6064 0.027 Uiso 1 1 calc R U . . .
H6B H 0.2427 -0.1137 0.5398 0.027 Uiso 1 1 calc R U . . .
C7 C 0.26590(7) -0.2338(3) 0.66589(12) 0.0376(4) Uani 1 1 d . . . . .
H7A H 0.3020 -0.2852 0.6474 0.056 Uiso 1 1 calc R U . . .
H7B H 0.2698 -0.1827 0.7287 0.056 Uiso 1 1 calc R U . . .
H7C H 0.2384 -0.3448 0.6624 0.056 Uiso 1 1 calc R U . . .
N8 N 0.06899(4) 0.34705(15) 0.41310(7) 0.0119(2) Uani 1 1 d . . . . .
C9 C 0.08219(5) 0.44404(19) 0.32665(8) 0.0148(3) Uani 1 1 d . . . . .
H9A H 0.1060 0.5657 0.3388 0.018 Uiso 1 1 calc R U . . .
H9B H 0.0473 0.4891 0.2934 0.018 Uiso 1 1 calc R U . . .
C10 C 0.11263(5) 0.29090(19) 0.26919(8) 0.0156(3) Uani 1 1 d . . . . .
H10A H 0.1211 0.3543 0.2101 0.019 Uiso 1 1 calc R U . . .
H10B H 0.1485 0.2523 0.3012 0.019 Uiso 1 1 calc R U . . .
O11 O 0.07913(4) 0.11140(13) 0.25295(6) 0.0158(2) Uani 1 1 d . . . . .
C12 C 0.06849(5) 0.01314(19) 0.33752(8) 0.0169(3) Uani 1 1 d . . . . .
H12A H 0.1044 -0.0296 0.3682 0.020 Uiso 1 1 calc R U . . .
H12B H 0.0457 -0.1111 0.3252 0.020 Uiso 1 1 calc R U . . .
C13 C 0.03789(5) 0.15485(19) 0.40019(8) 0.0162(3) Uani 1 1 d . . . . .
H13A H 0.0000 0.1839 0.3732 0.019 Uiso 1 1 calc R U . . .
H13B H 0.0339 0.0877 0.4600 0.019 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C1 N8 1.3177(16) . ?
C1 C2 1.5161(16) . ?
C1 S1 1.6656(12) . ?
C2 O2 1.2174(15) . ?
C2 N3 1.3707(16) . ?
N3 C4 1.3951(16) . ?
N3 H3 0.847(13) . ?
C4 O4 1.2004(16) . ?
C4 O5 1.3345(15) . ?
O5 C6 1.4587(15) . ?
C6 C7 1.494(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
N8 C9 1.4659(15) . ?
N8 C13 1.4683(15) . ?
C9 C10 1.5187(17) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 O11 1.4350(15) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
O11 C12 1.4307(15) . ?
C12 C13 1.5193(17) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?

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
N8 C1 C2 117.05(10) . . ?
N8 C1 S1 128.10(9) . . ?
C2 C1 S1 114.80(8) . . ?
O2 C2 N3 121.00(11) . . ?
O2 C2 C1 120.95(11) . . ?
N3 C2 C1 117.96(10) . . ?
C2 N3 C4 126.25(10) . . ?
C2 N3 H3 115.3(11) . . ?
C4 N3 H3 118.3(11) . . ?
O4 C4 O5 126.41(11) . . ?
O4 C4 N3 125.65(11) . . ?
O5 C4 N3 107.93(10) . . ?
C4 O5 C6 115.10(10) . . ?
O5 C6 C7 107.07(11) . . ?
O5 C6 H6A 110.3 . . ?
C7 C6 H6A 110.3 . . ?
O5 C6 H6B 110.3 . . ?
C7 C6 H6B 110.3 . . ?
H6A C6 H6B 108.6 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C1 N8 C9 122.53(10) . . ?
C1 N8 C13 124.48(10) . . ?
C9 N8 C13 112.90(9) . . ?
N8 C9 C10 108.97(10) . . ?
N8 C9 H9A 109.9 . . ?
C10 C9 H9A 109.9 . . ?
N8 C9 H9B 109.9 . . ?
C10 C9 H9B 109.9 . . ?
H9A C9 H9B 108.3 . . ?
O11 C10 C9 110.53(10) . . ?
O11 C10 H10A 109.5 . . ?
C9 C10 H10A 109.5 . . ?
O11 C10 H10B 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
C12 O11 C10 110.25(9) . . ?
O11 C12 C13 111.28(10) . . ?
O11 C12 H12A 109.4 . . ?
C13 C12 H12A 109.4 . . ?
O11 C12 H12B 109.4 . . ?
C13 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
N8 C13 C12 110.03(10) . . ?
N8 C13 H13A 109.7 . . ?
C12 C13 H13A 109.7 . . ?
N8 C13 H13B 109.7 . . ?
C12 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?

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
N8 C1 C2 O2 -89.47(14) . . . . ?
S1 C1 C2 O2 88.20(13) . . . . ?
N8 C1 C2 N3 93.96(13) . . . . ?
S1 C1 C2 N3 -88.37(12) . . . . ?
O2 C2 N3 C4 179.16(12) . . . . ?
C1 C2 N3 C4 -4.28(18) . . . . ?
C2 N3 C4 O4 -10.8(2) . . . . ?
C2 N3 C4 O5 169.71(11) . . . . ?
O4 C4 O5 C6 -2.15(18) . . . . ?
N3 C4 O5 C6 177.32(10) . . . . ?
C4 O5 C6 C7 -162.61(12) . . . . ?
C2 C1 N8 C9 -176.23(10) . . . . ?
S1 C1 N8 C9 6.45(17) . . . . ?
C2 C1 N8 C13 -0.03(16) . . . . ?
S1 C1 N8 C13 -177.35(9) . . . . ?
C1 N8 C9 C10 122.21(12) . . . . ?
C13 N8 C9 C10 -54.39(13) . . . . ?
N8 C9 C10 O11 58.12(13) . . . . ?
C9 C10 O11 C12 -61.61(12) . . . . ?
C10 O11 C12 C13 59.66(13) . . . . ?
C1 N8 C13 C12 -123.79(12) . . . . ?
C9 N8 C13 C12 52.73(13) . . . . ?
O11 C12 C13 N8 -54.50(13) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3 O11 0.847(13) 2.051(14) 2.8862(13) 168.6(15) 6_556
C9 H9A S1 0.99 2.64 3.1379(12) 111.6 .
C9 H9B O2 0.99 2.62 3.2189(15) 118.7 5_566
C10 H10A S1 0.99 2.86 3.7624(12) 152.4 6_565
C12 H12B O2 0.99 2.48 3.3307(15) 143.6 5_556
C13 H13A O11 0.99 2.62 3.5139(15) 149.6 2

_refine_diff_density_max         0.360
_refine_diff_density_min         -0.270
_refine_diff_density_rms         0.048

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_schm130__compound_28a
_database_code_depnum_ccdc_archive 'CCDC 1889200'
_audit_update_record             
;
2019-01-07 deposited with the CCDC.
2019-02-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
;
bis((6-(benzoyl)-3-(2-methoxyphenyl)-sydnone imine-4-yl)thio)mercury(II) 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H24 Hg N6 O6 S2'
_chemical_formula_sum            'C32 H24 Hg N6 O6 S2'
_chemical_formula_weight         853.28

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.5954(11)
_cell_length_b                   11.3147(14)
_cell_length_c                   17.4308(19)
_cell_angle_alpha                77.613(4)
_cell_angle_beta                 86.366(4)
_cell_angle_gamma                70.249(4)
_cell_volume                     1558.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9918
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      27.5

_exptl_crystal_description       blocks
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.819
_exptl_crystal_F_000             836
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    5.129
_shelx_estimated_absorpt_T_min   0.494
_shelx_estimated_absorpt_T_max   0.821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6069
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2014)'
_exptl_absorpt_special_details   ?

_exptl_special_details           
;
 dx = 40 mm, 1 deg., 5+1 runs, 690 frames, 5 sec./frame
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'INCOATEC microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 VENTURE with PhotonII CPAD detector'
_diffrn_measurement_method       'rotation in φ and ω, 1°, shutterless'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38298
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.393
_diffrn_reflns_theta_max         27.513
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7157
_reflns_number_gt                6733
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       APEX3
_computing_cell_refinement       APEX3
_computing_data_reduction        SAINT
_computing_structure_solution    SHELXT
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    .
_computing_publication_material  publCIF

_refine_special_details          ?

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0094P)²+1.3275P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014)'
_refine_ls_extinction_coef       0.00111(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7157
_refine_ls_number_parameters     427
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0205
_refine_ls_R_factor_gt           0.0175
_refine_ls_wR_factor_ref         0.0374
_refine_ls_wR_factor_gt          0.0359
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

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
Hg1 Hg 0.67183(2) 0.54114(2) 0.64410(2) 0.02331(4) Uani 1 1 d . . . . .
S1 S 0.91000(6) 0.39202(5) 0.71842(3) 0.02259(11) Uani 1 1 d . . . . .
O1 O 0.59612(17) 0.33488(14) 0.88166(8) 0.0200(3) Uani 1 1 d . . . . .
N2 N 0.7436(2) 0.25937(17) 0.92062(10) 0.0212(4) Uani 1 1 d . . . . .
N3 N 0.8571(2) 0.27247(16) 0.86749(10) 0.0172(3) Uani 1 1 d . . . . .
C4 C 0.7967(2) 0.35090(19) 0.79793(11) 0.0169(4) Uani 1 1 d . . . . .
C5 C 0.6245(2) 0.38943(19) 0.80713(11) 0.0164(4) Uani 1 1 d . . . . .
N6 N 0.5116(2) 0.45893(16) 0.75243(10) 0.0180(3) Uani 1 1 d . . . . .
C7 C 0.3472(2) 0.51305(18) 0.77106(12) 0.0172(4) Uani 1 1 d . . . . .
O7 O 0.29345(18) 0.51209(15) 0.83783(8) 0.0232(3) Uani 1 1 d . . . . .
C8 C 0.2355(2) 0.57735(19) 0.70096(12) 0.0175(4) Uani 1 1 d . . . . .
C9 C 0.1032(2) 0.6892(2) 0.70385(13) 0.0207(4) Uani 1 1 d . . . . .
H9 H 0.0879 0.7253 0.7494 0.025 Uiso 1 1 calc R U . . .
C10 C -0.0058(3) 0.7482(2) 0.64115(14) 0.0256(5) Uani 1 1 d . . . . .
H10 H -0.0930 0.8260 0.6431 0.031 Uiso 1 1 calc R U . . .
C11 C 0.0117(3) 0.6944(2) 0.57570(14) 0.0311(5) Uani 1 1 d . . . . .
H11 H -0.0644 0.7340 0.5330 0.037 Uiso 1 1 calc R U . . .
C12 C 0.1414(3) 0.5821(3) 0.57292(15) 0.0389(6) Uani 1 1 d . . . . .
H12 H 0.1531 0.5439 0.5284 0.047 Uiso 1 1 calc R U . . .
C13 C 0.2542(3) 0.5249(2) 0.63463(13) 0.0289(5) Uani 1 1 d . . . . .
H13 H 0.3446 0.4494 0.6314 0.035 Uiso 1 1 calc R U . . .
C14 C 1.0288(2) 0.2017(2) 0.88696(11) 0.0177(4) Uani 1 1 d . . . . .
C15 C 1.1358(3) 0.2692(2) 0.88735(13) 0.0243(4) Uani 1 1 d . . . . .
H15 H 1.0960 0.3604 0.8771 0.029 Uiso 1 1 calc R U . . .
C16 C 1.3023(3) 0.2020(2) 0.90297(14) 0.0289(5) Uani 1 1 d . . . . .
H16 H 1.3777 0.2466 0.9044 0.035 Uiso 1 1 calc R U . . .
C17 C 1.3573(3) 0.0695(2) 0.91643(13) 0.0261(5) Uani 1 1 d . . . . .
H17 H 1.4716 0.0237 0.9261 0.031 Uiso 1 1 calc R U . . .
C18 C 1.2499(3) 0.0019(2) 0.91616(12) 0.0224(4) Uani 1 1 d . . . . .
H18 H 1.2905 -0.0892 0.9258 0.027 Uiso 1 1 calc R U . . .
C19 C 1.0821(2) 0.0680(2) 0.90167(11) 0.0175(4) Uani 1 1 d . . . . .
O20 O 0.96520(18) 0.01249(14) 0.90073(9) 0.0224(3) Uani 1 1 d . . . . .
C21 C 1.0203(3) -0.1232(2) 0.90237(13) 0.0243(4) Uani 1 1 d . . . . .
H21A H 1.0933 -0.1418 0.8578 0.036 Uiso 1 1 calc R U . . .
H21B H 0.9245 -0.1503 0.8989 0.036 Uiso 1 1 calc R U . . .
H21C H 1.0807 -0.1700 0.9515 0.036 Uiso 1 1 calc R U . . .
S31 S 0.56410(8) 0.64108(5) 0.51422(3) 0.03154(14) Uani 1 1 d . . . . .
O31 O 0.28538(17) 0.92852(13) 0.60275(8) 0.0198(3) Uani 1 1 d . . . . .
N32 N 0.2328(2) 0.97167(17) 0.52487(10) 0.0217(4) Uani 1 1 d . . . . .
N33 N 0.3280(2) 0.87866(15) 0.49031(10) 0.0158(3) Uani 1 1 d . . . . .
C34 C 0.4365(2) 0.78049(19) 0.53884(11) 0.0171(4) Uani 1 1 d . . . . .
C35 C 0.4121(2) 0.81524(18) 0.61211(12) 0.0158(4) Uani 1 1 d . . . . .
N36 N 0.4999(2) 0.75212(16) 0.67691(10) 0.0178(3) Uani 1 1 d . . . . .
C37 C 0.4453(2) 0.78093(19) 0.74910(12) 0.0180(4) Uani 1 1 d . . . . .
O37 O 0.30956(18) 0.85713(14) 0.76061(8) 0.0236(3) Uani 1 1 d . . . . .
C38 C 0.5648(2) 0.70838(19) 0.81545(12) 0.0176(4) Uani 1 1 d . . . . .
C39 C 0.7347(3) 0.6793(2) 0.80512(13) 0.0219(4) Uani 1 1 d . . . . .
H39 H 0.7765 0.7030 0.7545 0.026 Uiso 1 1 calc R U . . .
C40 C 0.8437(3) 0.6158(2) 0.86798(13) 0.0262(5) Uani 1 1 d . . . . .
H40 H 0.9593 0.5974 0.8606 0.031 Uiso 1 1 calc R U . . .
C41 C 0.7827(3) 0.5795(2) 0.94152(13) 0.0269(5) Uani 1 1 d . . . . .
H41 H 0.8567 0.5357 0.9846 0.032 Uiso 1 1 calc R U . . .
C42 C 0.6138(3) 0.6070(2) 0.95244(13) 0.0243(5) Uani 1 1 d . . . . .
H42 H 0.5725 0.5810 1.0028 0.029 Uiso 1 1 calc R U . . .
C43 C 0.5055(3) 0.6724(2) 0.88995(12) 0.0198(4) Uani 1 1 d . . . . .
H43 H 0.3898 0.6929 0.8979 0.024 Uiso 1 1 calc R U . . .
C44 C 0.3037(2) 0.89203(18) 0.40763(11) 0.0168(4) Uani 1 1 d . . . . .
C45 C 0.1479(3) 0.9129(2) 0.37956(13) 0.0223(4) Uani 1 1 d . . . . .
H45 H 0.0576 0.9175 0.4145 0.027 Uiso 1 1 calc R U . . .
C46 C 0.1251(3) 0.9269(2) 0.29962(14) 0.0280(5) Uani 1 1 d . . . . .
H46 H 0.0184 0.9425 0.2792 0.034 Uiso 1 1 calc R U . . .
C47 C 0.2582(3) 0.9180(2) 0.24977(13) 0.0291(5) Uani 1 1 d . . . . .
H47 H 0.2424 0.9263 0.1952 0.035 Uiso 1 1 calc R U . . .
C48 C 0.4147(3) 0.8973(2) 0.27797(12) 0.0246(5) Uani 1 1 d . . . . .
H48 H 0.5049 0.8910 0.2428 0.029 Uiso 1 1 calc R U . . .
C49 C 0.4393(2) 0.88584(19) 0.35772(12) 0.0179(4) Uani 1 1 d . . . . .
O50 O 0.58381(17) 0.87183(15) 0.39094(8) 0.0225(3) Uani 1 1 d . . . . .
C51 C 0.7302(3) 0.8324(2) 0.34526(14) 0.0252(5) Uani 1 1 d . . . . .
H51A H 0.7331 0.7569 0.3255 0.038 Uiso 1 1 calc R U . . .
H51B H 0.8281 0.8110 0.3782 0.038 Uiso 1 1 calc R U . . .
H51C H 0.7294 0.9024 0.3009 0.038 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Hg1 S31 2.3919(6) . ?
Hg1 S1 2.4042(6) . ?
Hg1 N6 2.4717(17) . ?
Hg1 N36 2.5107(17) . ?
S1 C4 1.716(2) . ?
O1 C5 1.359(2) . ?
O1 N2 1.388(2) . ?
N2 N3 1.325(2) . ?
N3 C4 1.354(3) . ?
N3 C14 1.443(2) . ?
C4 C5 1.404(3) . ?
C5 N6 1.322(3) . ?
N6 C7 1.385(2) . ?
C7 O7 1.224(2) . ?
C7 C8 1.497(3) . ?
C8 C13 1.386(3) . ?
C8 C9 1.394(3) . ?
C9 C10 1.383(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.382(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.386(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.388(3) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.381(3) . ?
C14 C19 1.395(3) . ?
C15 C16 1.388(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.382(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.385(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.393(3) . ?
C18 H18 0.9500 . ?
C19 O20 1.355(2) . ?
O20 C21 1.440(2) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
S31 C34 1.714(2) . ?
O31 C35 1.359(2) . ?
O31 N32 1.389(2) . ?
N32 N33 1.329(2) . ?
N33 C34 1.348(2) . ?
N33 C44 1.438(2) . ?
C34 C35 1.398(3) . ?
C35 N36 1.324(3) . ?
N36 C37 1.381(2) . ?
C37 O37 1.228(2) . ?
C37 C38 1.497(3) . ?
C38 C39 1.393(3) . ?
C38 C43 1.393(3) . ?
C39 C40 1.390(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.386(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.388(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.385(3) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 C45 1.381(3) . ?
C44 C49 1.401(3) . ?
C45 C46 1.387(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.381(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.388(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.391(3) . ?
C48 H48 0.9500 . ?
C49 O50 1.350(2) . ?
O50 C51 1.436(2) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?

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
S31 Hg1 S1 144.170(19) . . ?
S31 Hg1 N6 123.82(4) . . ?
S1 Hg1 N6 84.90(4) . . ?
S31 Hg1 N36 84.09(4) . . ?
S1 Hg1 N36 124.38(4) . . ?
N6 Hg1 N36 81.91(5) . . ?
C4 S1 Hg1 94.02(7) . . ?
C5 O1 N2 110.87(14) . . ?
N3 N2 O1 103.26(15) . . ?
N2 N3 C4 114.91(16) . . ?
N2 N3 C14 118.79(16) . . ?
C4 N3 C14 126.28(17) . . ?
N3 C4 C5 104.18(17) . . ?
N3 C4 S1 126.57(15) . . ?
C5 C4 S1 129.24(15) . . ?
N6 C5 O1 126.52(18) . . ?
N6 C5 C4 126.62(18) . . ?
O1 C5 C4 106.74(17) . . ?
C5 N6 C7 121.66(17) . . ?
C5 N6 Hg1 103.82(12) . . ?
C7 N6 Hg1 128.55(13) . . ?
O7 C7 N6 125.00(19) . . ?
O7 C7 C8 121.10(18) . . ?
N6 C7 C8 113.89(17) . . ?
C13 C8 C9 118.84(19) . . ?
C13 C8 C7 121.75(18) . . ?
C9 C8 C7 119.31(18) . . ?
C10 C9 C8 120.7(2) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C11 C10 C9 120.3(2) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 119.3(2) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C11 C12 C13 120.5(2) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C8 C13 C12 120.3(2) . . ?
C8 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C15 C14 C19 122.34(19) . . ?
C15 C14 N3 118.66(18) . . ?
C19 C14 N3 118.95(18) . . ?
C14 C15 C16 119.1(2) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
C17 C16 C15 119.2(2) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C16 C17 C18 121.7(2) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 H17 119.2 . . ?
C17 C18 C19 119.7(2) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
O20 C19 C18 125.10(19) . . ?
O20 C19 C14 116.95(17) . . ?
C18 C19 C14 117.95(19) . . ?
C19 O20 C21 117.71(16) . . ?
O20 C21 H21A 109.5 . . ?
O20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C34 S31 Hg1 95.39(7) . . ?
C35 O31 N32 110.86(14) . . ?
N33 N32 O31 103.16(15) . . ?
N32 N33 C34 114.55(16) . . ?
N32 N33 C44 117.86(16) . . ?
C34 N33 C44 127.59(16) . . ?
N33 C34 C35 104.83(16) . . ?
N33 C34 S31 125.85(15) . . ?
C35 C34 S31 129.20(15) . . ?
N36 C35 O31 126.99(17) . . ?
N36 C35 C34 126.46(17) . . ?
O31 C35 C34 106.50(16) . . ?
C35 N36 C37 121.05(17) . . ?
C35 N36 Hg1 103.85(12) . . ?
C37 N36 Hg1 129.37(13) . . ?
O37 C37 N36 124.61(19) . . ?
O37 C37 C38 120.94(18) . . ?
N36 C37 C38 114.44(17) . . ?
C39 C38 C43 118.92(19) . . ?
C39 C38 C37 121.46(18) . . ?
C43 C38 C37 119.59(18) . . ?
C40 C39 C38 120.7(2) . . ?
C40 C39 H39 119.6 . . ?
C38 C39 H39 119.6 . . ?
C41 C40 C39 119.6(2) . . ?
C41 C40 H40 120.2 . . ?
C39 C40 H40 120.2 . . ?
C40 C41 C42 120.2(2) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 H41 119.9 . . ?
C43 C42 C41 120.0(2) . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C42 C43 C38 120.5(2) . . ?
C42 C43 H43 119.7 . . ?
C38 C43 H43 119.7 . . ?
C45 C44 C49 122.02(19) . . ?
C45 C44 N33 119.44(18) . . ?
C49 C44 N33 118.53(17) . . ?
C44 C45 C46 119.1(2) . . ?
C44 C45 H45 120.5 . . ?
C46 C45 H45 120.5 . . ?
C47 C46 C45 119.7(2) . . ?
C47 C46 H46 120.2 . . ?
C45 C46 H46 120.2 . . ?
C46 C47 C48 121.2(2) . . ?
C46 C47 H47 119.4 . . ?
C48 C47 H47 119.4 . . ?
C47 C48 C49 119.9(2) . . ?
C47 C48 H48 120.0 . . ?
C49 C48 H48 120.0 . . ?
O50 C49 C48 124.97(19) . . ?
O50 C49 C44 117.01(17) . . ?
C48 C49 C44 118.01(19) . . ?
C49 O50 C51 116.78(16) . . ?
O50 C51 H51A 109.5 . . ?
O50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
O50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?

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
S31 Hg1 S1 C4 -152.98(7) . . . . ?
N6 Hg1 S1 C4 -6.78(8) . . . . ?
N36 Hg1 S1 C4 69.78(9) . . . . ?
C5 O1 N2 N3 0.6(2) . . . . ?
O1 N2 N3 C4 0.8(2) . . . . ?
O1 N2 N3 C14 -177.59(16) . . . . ?
N2 N3 C4 C5 -1.8(2) . . . . ?
C14 N3 C4 C5 176.48(18) . . . . ?
N2 N3 C4 S1 177.82(15) . . . . ?
C14 N3 C4 S1 -3.9(3) . . . . ?
Hg1 S1 C4 N3 -175.17(18) . . . . ?
Hg1 S1 C4 C5 4.3(2) . . . . ?
N2 O1 C5 N6 174.66(19) . . . . ?
N2 O1 C5 C4 -1.6(2) . . . . ?
N3 C4 C5 N6 -174.31(19) . . . . ?
S1 C4 C5 N6 6.1(3) . . . . ?
N3 C4 C5 O1 2.0(2) . . . . ?
S1 C4 C5 O1 -177.60(15) . . . . ?
O1 C5 N6 C7 17.6(3) . . . . ?
C4 C5 N6 C7 -166.86(19) . . . . ?
O1 C5 N6 Hg1 172.50(17) . . . . ?
C4 C5 N6 Hg1 -11.9(2) . . . . ?
S31 Hg1 N6 C5 167.44(11) . . . . ?
S1 Hg1 N6 C5 10.52(12) . . . . ?
N36 Hg1 N6 C5 -115.30(13) . . . . ?
S31 Hg1 N6 C7 -40.02(18) . . . . ?
S1 Hg1 N6 C7 163.06(16) . . . . ?
N36 Hg1 N6 C7 37.24(16) . . . . ?
C5 N6 C7 O7 6.6(3) . . . . ?
Hg1 N6 C7 O7 -141.66(17) . . . . ?
C5 N6 C7 C8 -174.34(18) . . . . ?
Hg1 N6 C7 C8 37.4(2) . . . . ?
O7 C7 C8 C13 -141.0(2) . . . . ?
N6 C7 C8 C13 39.9(3) . . . . ?
O7 C7 C8 C9 35.4(3) . . . . ?
N6 C7 C8 C9 -143.73(19) . . . . ?
C13 C8 C9 C10 -1.1(3) . . . . ?
C7 C8 C9 C10 -177.59(19) . . . . ?
C8 C9 C10 C11 2.2(3) . . . . ?
C9 C10 C11 C12 -1.2(4) . . . . ?
C10 C11 C12 C13 -0.9(4) . . . . ?
C9 C8 C13 C12 -1.0(4) . . . . ?
C7 C8 C13 C12 175.4(2) . . . . ?
C11 C12 C13 C8 2.0(4) . . . . ?
N2 N3 C14 C15 -118.6(2) . . . . ?
C4 N3 C14 C15 63.2(3) . . . . ?
N2 N3 C14 C19 63.9(3) . . . . ?
C4 N3 C14 C19 -114.3(2) . . . . ?
C19 C14 C15 C16 -0.1(3) . . . . ?
N3 C14 C15 C16 -177.49(19) . . . . ?
C14 C15 C16 C17 1.1(3) . . . . ?
C15 C16 C17 C18 -1.2(3) . . . . ?
C16 C17 C18 C19 0.3(3) . . . . ?
C17 C18 C19 O20 -179.25(19) . . . . ?
C17 C18 C19 C14 0.7(3) . . . . ?
C15 C14 C19 O20 179.12(18) . . . . ?
N3 C14 C19 O20 -3.4(3) . . . . ?
C15 C14 C19 C18 -0.8(3) . . . . ?
N3 C14 C19 C18 176.60(17) . . . . ?
C18 C19 O20 C21 -10.4(3) . . . . ?
C14 C19 O20 C21 169.64(18) . . . . ?
S1 Hg1 S31 C34 -149.63(7) . . . . ?
N6 Hg1 S31 C34 72.21(9) . . . . ?
N36 Hg1 S31 C34 -3.91(8) . . . . ?
C35 O31 N32 N33 2.1(2) . . . . ?
O31 N32 N33 C34 -0.2(2) . . . . ?
O31 N32 N33 C44 179.03(16) . . . . ?
N32 N33 C34 C35 -1.8(2) . . . . ?
C44 N33 C34 C35 179.15(18) . . . . ?
N32 N33 C34 S31 174.50(15) . . . . ?
C44 N33 C34 S31 -4.6(3) . . . . ?
Hg1 S31 C34 N33 -175.31(17) . . . . ?
Hg1 S31 C34 C35 0.0(2) . . . . ?
N32 O31 C35 N36 174.45(19) . . . . ?
N32 O31 C35 C34 -3.2(2) . . . . ?
N33 C34 C35 N36 -174.75(19) . . . . ?
S31 C34 C35 N36 9.2(3) . . . . ?
N33 C34 C35 O31 2.9(2) . . . . ?
S31 C34 C35 O31 -173.14(16) . . . . ?
O31 C35 N36 C37 15.8(3) . . . . ?
C34 C35 N36 C37 -167.0(2) . . . . ?
O31 C35 N36 Hg1 171.41(17) . . . . ?
C34 C35 N36 Hg1 -11.4(2) . . . . ?
S31 Hg1 N36 C35 8.19(12) . . . . ?
S1 Hg1 N36 C35 164.64(11) . . . . ?
N6 Hg1 N36 C35 -117.26(13) . . . . ?
S31 Hg1 N36 C37 161.00(17) . . . . ?
S1 Hg1 N36 C37 -42.55(18) . . . . ?
N6 Hg1 N36 C37 35.55(17) . . . . ?
C35 N36 C37 O37 6.1(3) . . . . ?
Hg1 N36 C37 O37 -142.70(17) . . . . ?
C35 N36 C37 C38 -175.31(18) . . . . ?
Hg1 N36 C37 C38 35.9(2) . . . . ?
O37 C37 C38 C39 -144.9(2) . . . . ?
N36 C37 C38 C39 36.4(3) . . . . ?
O37 C37 C38 C43 33.0(3) . . . . ?
N36 C37 C38 C43 -145.63(19) . . . . ?
C43 C38 C39 C40 -0.3(3) . . . . ?
C37 C38 C39 C40 177.69(19) . . . . ?
C38 C39 C40 C41 0.9(3) . . . . ?
C39 C40 C41 C42 -0.4(3) . . . . ?
C40 C41 C42 C43 -0.9(3) . . . . ?
C41 C42 C43 C38 1.5(3) . . . . ?
C39 C38 C43 C42 -1.0(3) . . . . ?
C37 C38 C43 C42 -178.97(19) . . . . ?
N32 N33 C44 C45 -54.4(3) . . . . ?
C34 N33 C44 C45 124.7(2) . . . . ?
N32 N33 C44 C49 124.4(2) . . . . ?
C34 N33 C44 C49 -56.5(3) . . . . ?
C49 C44 C45 C46 0.6(3) . . . . ?
N33 C44 C45 C46 179.39(19) . . . . ?
C44 C45 C46 C47 0.9(3) . . . . ?
C45 C46 C47 C48 -1.1(4) . . . . ?
C46 C47 C48 C49 -0.4(4) . . . . ?
C47 C48 C49 O50 -176.6(2) . . . . ?
C47 C48 C49 C44 1.8(3) . . . . ?
C45 C44 C49 O50 176.61(19) . . . . ?
N33 C44 C49 O50 -2.2(3) . . . . ?
C45 C44 C49 C48 -2.0(3) . . . . ?
N33 C44 C49 C48 179.23(18) . . . . ?
C48 C49 O50 C51 -17.2(3) . . . . ?
C44 C49 O50 C51 164.29(18) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C21 H21A O37 0.98 2.43 3.379(3) 162.2 1_645
C21 H21C N2 0.98 2.59 3.557(3) 170.1 2_757
C45 H45 N32 0.95 2.65 3.542(3) 155.9 2_576
C51 H51C O37 0.98 2.62 3.514(3) 152.5 2_676

_refine_diff_density_max         0.707
_refine_diff_density_min         -0.674
_refine_diff_density_rms         0.071

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_schm137_compound_30a
_database_code_depnum_ccdc_archive 'CCDC 1889202'
_audit_update_record             
;
2019-01-07 deposited with the CCDC.
2019-02-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
;
bis(6-benzoyl-3-(2-methoxyphenyl)-sydnone imine-4-yl)-mercury(II) 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H24 Hg N6 O6'
_chemical_formula_sum            'C32 H24 Hg N6 O6'
_chemical_formula_weight         789.16

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'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.4627(5)
_cell_length_b                   11.4660(6)
_cell_length_c                   13.4682(7)
_cell_angle_alpha                79.335(2)
_cell_angle_beta                 68.151(2)
_cell_angle_gamma                89.637(2)
_cell_volume                     1470.28(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9975
_cell_measurement_theta_min      2.6
_cell_measurement_theta_max      27.5

_exptl_crystal_description       blocks
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.783
_exptl_crystal_F_000             772
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    5.291
_shelx_estimated_absorpt_T_min   0.816
_shelx_estimated_absorpt_T_max   0.949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8645
_exptl_absorpt_correction_T_max  0.9420
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2014)'
_exptl_absorpt_special_details   ?

_exptl_special_details           
;
 dx = 40 mm, 1 deg., 5+1 runs, 1126 frames, 60 sec./frame
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'INCOATEC microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 VENTURE with PhotonII CPAD detector'
_diffrn_measurement_method       'rotation in φ and ω, 1°, shutterless'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            55028
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.204
_diffrn_reflns_theta_max         27.514
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             6727
_reflns_number_gt                6372
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       APEX3
_computing_cell_refinement       APEX3
_computing_data_reduction        SAINT
_computing_structure_solution    SHELXT
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  publCIF

_refine_special_details          ?

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0050P)²+3.8500P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6727
_refine_ls_number_parameters     408
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_gt           0.0237
_refine_ls_wR_factor_ref         0.0496
_refine_ls_wR_factor_gt          0.0490
_refine_ls_goodness_of_fit_ref   1.190
_refine_ls_restrained_S_all      1.190
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Hg1 Hg 0.50136(2) 0.34246(2) 0.25360(2) 0.01582(4) Uani 1 1 d . . . . .
O1 O 0.3377(3) 0.2759(3) 0.59927(19) 0.0321(6) Uani 1 1 d . . . . .
N2 N 0.2535(3) 0.3620(3) 0.5802(2) 0.0315(7) Uani 1 1 d . . . . .
N3 N 0.3011(3) 0.3920(3) 0.4734(2) 0.0209(6) Uani 1 1 d . . . . .
C4 C 0.4096(3) 0.3330(3) 0.4187(3) 0.0192(6) Uani 1 1 d . . . . .
C5 C 0.4355(3) 0.2568(3) 0.5021(3) 0.0221(7) Uani 1 1 d . . . . .
N6 N 0.5219(3) 0.1768(3) 0.5142(2) 0.0228(6) Uani 1 1 d . . . . .
C7 C 0.6241(3) 0.1535(3) 0.4243(3) 0.0207(7) Uani 1 1 d . . . . .
O7 O 0.6466(3) 0.1985(3) 0.3273(2) 0.0341(6) Uani 1 1 d . . . . .
C8 C 0.7183(3) 0.0638(3) 0.4481(3) 0.0195(6) Uani 1 1 d . . . . .
C9 C 0.6882(3) -0.0034(3) 0.5530(3) 0.0216(7) Uani 1 1 d . . . . .
H9 H 0.6063 0.0084 0.6111 0.026 Uiso 1 1 calc R U . . .
C10 C 0.7756(4) -0.0860(3) 0.5727(3) 0.0254(7) Uani 1 1 d . . . . .
H10 H 0.7538 -0.1315 0.6441 0.031 Uiso 1 1 calc R U . . .
C11 C 0.8956(4) -0.1032(3) 0.4887(3) 0.0287(8) Uani 1 1 d . . . . .
H11 H 0.9559 -0.1608 0.5022 0.034 Uiso 1 1 calc R U . . .
C12 C 0.9274(4) -0.0360(3) 0.3850(3) 0.0277(8) Uani 1 1 d . . . . .
H12 H 1.0104 -0.0467 0.3275 0.033 Uiso 1 1 calc R U . . .
C13 C 0.8393(4) 0.0465(3) 0.3646(3) 0.0234(7) Uani 1 1 d . . . . .
H13 H 0.8615 0.0917 0.2930 0.028 Uiso 1 1 calc R U . . .
C14 C 0.2372(3) 0.4895(3) 0.4292(3) 0.0209(7) Uani 1 1 d . . . . .
C15 C 0.2543(4) 0.6011(3) 0.4504(3) 0.0285(8) Uani 1 1 d . . . . .
H15 H 0.3091 0.6128 0.4907 0.034 Uiso 1 1 calc R U . . .
C16 C 0.1907(4) 0.6949(3) 0.4120(3) 0.0329(9) Uani 1 1 d . . . . .
H16 H 0.2027 0.7724 0.4243 0.039 Uiso 1 1 calc R U . . .
C17 C 0.1089(4) 0.6744(3) 0.3554(3) 0.0315(9) Uani 1 1 d . . . . .
H17 H 0.0630 0.7384 0.3308 0.038 Uiso 1 1 calc R U . . .
C18 C 0.0924(4) 0.5636(3) 0.3337(3) 0.0246(7) Uani 1 1 d . . . . .
H18 H 0.0365 0.5522 0.2942 0.029 Uiso 1 1 calc R U . . .
C19 C 0.1579(3) 0.4689(3) 0.3700(3) 0.0207(7) Uani 1 1 d . . . . .
O20 O 0.1508(3) 0.3565(2) 0.3534(2) 0.0261(5) Uani 1 1 d . . . . .
C20 C 0.0734(4) 0.3347(3) 0.2888(3) 0.0303(8) Uani 1 1 d . . . . .
H20A H -0.0229 0.3524 0.3247 0.045 Uiso 1 1 calc R U . . .
H20B H 0.0771 0.2511 0.2818 0.045 Uiso 1 1 calc R U . . .
H20C H 0.1134 0.3858 0.2163 0.045 Uiso 1 1 calc R U . . .
O21 O 0.6802(3) 0.3999(2) -0.09195(19) 0.0276(6) Uani 1 1 d . . . . .
N22 N 0.5952(3) 0.3008(3) -0.0722(2) 0.0271(7) Uani 1 1 d . . . . .
N23 N 0.5379(3) 0.2744(2) 0.0351(2) 0.0187(5) Uani 1 1 d . . . . .
C24 C 0.5759(3) 0.3471(3) 0.0892(3) 0.0174(6) Uani 1 1 d . . . . .
C25 C 0.6734(3) 0.4291(3) 0.0052(3) 0.0195(6) Uani 1 1 d . . . . .
N26 N 0.7592(3) 0.5197(2) -0.0077(2) 0.0200(6) Uani 1 1 d . . . . .
C27 C 0.7669(3) 0.5497(3) 0.0828(3) 0.0202(7) Uani 1 1 d . . . . .
O27 O 0.6923(3) 0.5095(2) 0.1791(2) 0.0353(7) Uani 1 1 d . . . . .
C28 C 0.8785(3) 0.6436(3) 0.0597(3) 0.0185(6) Uani 1 1 d . . . . .
C29 C 0.9918(3) 0.6677(3) -0.0398(3) 0.0193(6) Uani 1 1 d . . . . .
H29 H 0.9989 0.6237 -0.0947 0.023 Uiso 1 1 calc R U . . .
C30 C 1.0934(3) 0.7550(3) -0.0588(3) 0.0227(7) Uani 1 1 d . . . . .
H30 H 1.1708 0.7702 -0.1260 0.027 Uiso 1 1 calc R U . . .
C31 C 1.0816(4) 0.8206(3) 0.0213(3) 0.0266(8) Uani 1 1 d . . . . .
H31 H 1.1502 0.8816 0.0082 0.032 Uiso 1 1 calc R U . . .
C32 C 0.9697(4) 0.7968(3) 0.1201(3) 0.0272(8) Uani 1 1 d . . . . .
H32 H 0.9620 0.8414 0.1747 0.033 Uiso 1 1 calc R U . . .
C33 C 0.8694(4) 0.7083(3) 0.1392(3) 0.0237(7) Uani 1 1 d . . . . .
H33 H 0.7937 0.6916 0.2074 0.028 Uiso 1 1 calc R U . . .
C34 C 0.4423(3) 0.1698(3) 0.0806(3) 0.0180(6) Uani 1 1 d . . . . .
C35 C 0.3166(4) 0.1749(3) 0.0690(3) 0.0240(7) Uani 1 1 d . . . . .
H35 H 0.2908 0.2474 0.0368 0.029 Uiso 1 1 calc R U . . .
C36 C 0.2286(4) 0.0729(3) 0.1048(3) 0.0264(7) Uani 1 1 d . . . . .
H36 H 0.1411 0.0748 0.0986 0.032 Uiso 1 1 calc R U . . .
C37 C 0.2698(3) -0.0315(3) 0.1497(3) 0.0235(7) Uani 1 1 d . . . . .
H37 H 0.2110 -0.1020 0.1714 0.028 Uiso 1 1 calc R U . . .
C38 C 0.3949(3) -0.0368(3) 0.1641(3) 0.0200(7) Uani 1 1 d . . . . .
H38 H 0.4197 -0.1093 0.1970 0.024 Uiso 1 1 calc R U . . .
C39 C 0.4836(3) 0.0662(3) 0.1293(3) 0.0180(6) Uani 1 1 d . . . . .
O40 O 0.6079(2) 0.0729(2) 0.1376(2) 0.0247(5) Uani 1 1 d . . . . .
C40 C 0.6524(4) -0.0335(3) 0.1867(3) 0.0278(8) Uani 1 1 d . . . . .
H40A H 0.5808 -0.0663 0.2580 0.042 Uiso 1 1 calc R U . . .
H40B H 0.7380 -0.0146 0.1960 0.042 Uiso 1 1 calc R U . . .
H40C H 0.6688 -0.0921 0.1395 0.042 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Hg1 C24 2.046(3) . ?
Hg1 C4 2.050(3) . ?
Hg1 O7 2.551(3) . ?
Hg1 O27 2.552(2) . ?
O1 N2 1.371(4) . ?
O1 C5 1.383(4) . ?
N2 N3 1.313(4) . ?
N3 C4 1.356(4) . ?
N3 C14 1.446(4) . ?
C4 C5 1.399(5) . ?
C5 N6 1.315(4) . ?
N6 C7 1.355(4) . ?
C7 O7 1.245(4) . ?
C7 C8 1.494(5) . ?
C8 C13 1.388(5) . ?
C8 C9 1.399(5) . ?
C9 C10 1.372(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.385(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.383(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.378(5) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.388(5) . ?
C14 C19 1.395(5) . ?
C15 C16 1.382(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.387(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.380(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.389(5) . ?
C18 H18 0.9500 . ?
C19 O20 1.355(4) . ?
O20 C20 1.443(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
O21 N22 1.371(4) . ?
O21 C25 1.386(4) . ?
N22 N23 1.317(4) . ?
N23 C24 1.351(4) . ?
N23 C34 1.450(4) . ?
C24 C25 1.402(4) . ?
C25 N26 1.320(4) . ?
N26 C27 1.357(4) . ?
C27 O27 1.238(4) . ?
C27 C28 1.497(4) . ?
C28 C33 1.387(5) . ?
C28 C29 1.401(4) . ?
C29 C30 1.384(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.395(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.388(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.384(5) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C35 1.381(5) . ?
C34 C39 1.394(4) . ?
C35 C36 1.387(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.379(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.391(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.400(4) . ?
C38 H38 0.9500 . ?
C39 O40 1.350(4) . ?
O40 C40 1.437(4) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?

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
C24 Hg1 C4 174.81(13) . . ?
C24 Hg1 O7 105.40(10) . . ?
C4 Hg1 O7 77.41(11) . . ?
C24 Hg1 O27 77.17(11) . . ?
C4 Hg1 O27 107.24(11) . . ?
O7 Hg1 O27 92.59(10) . . ?
N2 O1 C5 110.7(3) . . ?
N3 N2 O1 103.4(3) . . ?
N2 N3 C4 116.0(3) . . ?
N2 N3 C14 115.7(3) . . ?
C4 N3 C14 128.2(3) . . ?
N3 C4 C5 103.5(3) . . ?
N3 C4 Hg1 128.0(2) . . ?
C5 C4 Hg1 128.3(2) . . ?
N6 C5 O1 114.1(3) . . ?
N6 C5 C4 139.5(3) . . ?
O1 C5 C4 106.4(3) . . ?
C5 N6 C7 119.0(3) . . ?
O7 C7 N6 127.2(3) . . ?
O7 C7 C8 118.5(3) . . ?
N6 C7 C8 114.3(3) . . ?
C7 O7 Hg1 127.8(2) . . ?
C13 C8 C9 118.8(3) . . ?
C13 C8 C7 119.6(3) . . ?
C9 C8 C7 121.6(3) . . ?
C10 C9 C8 120.6(3) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 120.2(3) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C12 C11 C10 119.6(3) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C13 C12 C11 120.4(3) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C8 120.3(3) . . ?
C12 C13 H13 119.8 . . ?
C8 C13 H13 119.8 . . ?
C15 C14 C19 122.0(3) . . ?
C15 C14 N3 118.1(3) . . ?
C19 C14 N3 119.9(3) . . ?
C16 C15 C14 119.2(4) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C15 C16 C17 119.0(3) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 H16 120.5 . . ?
C18 C17 C16 121.8(3) . . ?
C18 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
C17 C18 C19 119.8(3) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
O20 C19 C18 125.5(3) . . ?
O20 C19 C14 116.4(3) . . ?
C18 C19 C14 118.1(3) . . ?
C19 O20 C20 117.2(3) . . ?
O20 C20 H20A 109.5 . . ?
O20 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O20 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N22 O21 C25 110.6(2) . . ?
N23 N22 O21 103.1(2) . . ?
N22 N23 C24 116.4(3) . . ?
N22 N23 C34 115.6(3) . . ?
C24 N23 C34 128.0(3) . . ?
N23 C24 C25 103.3(3) . . ?
N23 C24 Hg1 128.1(2) . . ?
C25 C24 Hg1 128.6(2) . . ?
N26 C25 O21 113.9(3) . . ?
N26 C25 C24 139.6(3) . . ?
O21 C25 C24 106.5(3) . . ?
C25 N26 C27 118.2(3) . . ?
O27 C27 N26 127.4(3) . . ?
O27 C27 C28 118.4(3) . . ?
N26 C27 C28 114.2(3) . . ?
C27 O27 Hg1 128.3(2) . . ?
C33 C28 C29 119.2(3) . . ?
C33 C28 C27 119.0(3) . . ?
C29 C28 C27 121.8(3) . . ?
C30 C29 C28 120.5(3) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C29 C30 C31 119.6(3) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C32 C31 C30 120.1(3) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C33 C32 C31 120.1(3) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C33 C28 120.6(3) . . ?
C32 C33 H33 119.7 . . ?
C28 C33 H33 119.7 . . ?
C35 C34 C39 122.5(3) . . ?
C35 C34 N23 118.6(3) . . ?
C39 C34 N23 118.8(3) . . ?
C34 C35 C36 119.1(3) . . ?
C34 C35 H35 120.4 . . ?
C36 C35 H35 120.4 . . ?
C37 C36 C35 119.1(3) . . ?
C37 C36 H36 120.4 . . ?
C35 C36 H36 120.4 . . ?
C36 C37 C38 122.1(3) . . ?
C36 C37 H37 119.0 . . ?
C38 C37 H37 119.0 . . ?
C37 C38 C39 119.1(3) . . ?
C37 C38 H38 120.4 . . ?
C39 C38 H38 120.4 . . ?
O40 C39 C34 117.0(3) . . ?
O40 C39 C38 125.1(3) . . ?
C34 C39 C38 117.9(3) . . ?
C39 O40 C40 117.6(3) . . ?
O40 C40 H40A 109.5 . . ?
O40 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O40 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?

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
C5 O1 N2 N3 0.3(4) . . . . ?
O1 N2 N3 C4 0.5(4) . . . . ?
O1 N2 N3 C14 -175.5(3) . . . . ?
N2 N3 C4 C5 -1.1(4) . . . . ?
C14 N3 C4 C5 174.3(3) . . . . ?
N2 N3 C4 Hg1 173.9(3) . . . . ?
C14 N3 C4 Hg1 -10.8(5) . . . . ?
O7 Hg1 C4 N3 178.3(3) . . . . ?
O27 Hg1 C4 N3 89.5(3) . . . . ?
O7 Hg1 C4 C5 -8.0(3) . . . . ?
O27 Hg1 C4 C5 -96.8(3) . . . . ?
N2 O1 C5 N6 178.7(3) . . . . ?
N2 O1 C5 C4 -1.0(4) . . . . ?
N3 C4 C5 N6 -178.4(4) . . . . ?
Hg1 C4 C5 N6 6.7(7) . . . . ?
N3 C4 C5 O1 1.2(4) . . . . ?
Hg1 C4 C5 O1 -173.7(2) . . . . ?
O1 C5 N6 C7 -178.3(3) . . . . ?
C4 C5 N6 C7 1.3(7) . . . . ?
C5 N6 C7 O7 -1.3(6) . . . . ?
C5 N6 C7 C8 178.3(3) . . . . ?
N6 C7 O7 Hg1 -5.0(5) . . . . ?
C8 C7 O7 Hg1 175.5(2) . . . . ?
C24 Hg1 O7 C7 -167.3(3) . . . . ?
C4 Hg1 O7 C7 8.2(3) . . . . ?
O27 Hg1 O7 C7 115.3(3) . . . . ?
O7 C7 C8 C13 10.0(5) . . . . ?
N6 C7 C8 C13 -169.6(3) . . . . ?
O7 C7 C8 C9 -170.3(3) . . . . ?
N6 C7 C8 C9 10.0(5) . . . . ?
C13 C8 C9 C10 -0.9(5) . . . . ?
C7 C8 C9 C10 179.4(3) . . . . ?
C8 C9 C10 C11 0.5(5) . . . . ?
C9 C10 C11 C12 0.5(6) . . . . ?
C10 C11 C12 C13 -1.0(6) . . . . ?
C11 C12 C13 C8 0.6(6) . . . . ?
C9 C8 C13 C12 0.4(5) . . . . ?
C7 C8 C13 C12 -179.9(3) . . . . ?
N2 N3 C14 C15 65.0(4) . . . . ?
C4 N3 C14 C15 -110.4(4) . . . . ?
N2 N3 C14 C19 -113.2(4) . . . . ?
C4 N3 C14 C19 71.4(5) . . . . ?
C19 C14 C15 C16 0.2(5) . . . . ?
N3 C14 C15 C16 -178.0(3) . . . . ?
C14 C15 C16 C17 1.3(5) . . . . ?
C15 C16 C17 C18 -1.8(6) . . . . ?
C16 C17 C18 C19 0.6(5) . . . . ?
C17 C18 C19 O20 -179.5(3) . . . . ?
C17 C18 C19 C14 1.0(5) . . . . ?
C15 C14 C19 O20 179.0(3) . . . . ?
N3 C14 C19 O20 -2.8(4) . . . . ?
C15 C14 C19 C18 -1.4(5) . . . . ?
N3 C14 C19 C18 176.8(3) . . . . ?
C18 C19 O20 C20 2.7(5) . . . . ?
C14 C19 O20 C20 -177.8(3) . . . . ?
C25 O21 N22 N23 1.2(4) . . . . ?
O21 N22 N23 C24 0.4(4) . . . . ?
O21 N22 N23 C34 -179.1(3) . . . . ?
N22 N23 C24 C25 -1.7(4) . . . . ?
C34 N23 C24 C25 177.6(3) . . . . ?
N22 N23 C24 Hg1 175.6(2) . . . . ?
C34 N23 C24 Hg1 -5.0(5) . . . . ?
O7 Hg1 C24 N23 87.4(3) . . . . ?
O27 Hg1 C24 N23 176.6(3) . . . . ?
O7 Hg1 C24 C25 -96.0(3) . . . . ?
O27 Hg1 C24 C25 -6.8(3) . . . . ?
N22 O21 C25 N26 176.1(3) . . . . ?
N22 O21 C25 C24 -2.2(4) . . . . ?
N23 C24 C25 N26 -175.3(4) . . . . ?
Hg1 C24 C25 N26 7.4(6) . . . . ?
N23 C24 C25 O21 2.3(3) . . . . ?
Hg1 C24 C25 O21 -175.0(2) . . . . ?
O21 C25 N26 C27 -175.6(3) . . . . ?
C24 C25 N26 C27 1.9(6) . . . . ?
C25 N26 C27 O27 -7.7(5) . . . . ?
C25 N26 C27 C28 173.1(3) . . . . ?
N26 C27 O27 Hg1 4.6(6) . . . . ?
C28 C27 O27 Hg1 -176.3(2) . . . . ?
C24 Hg1 O27 C27 2.3(3) . . . . ?
C4 Hg1 O27 C27 -174.9(3) . . . . ?
O7 Hg1 O27 C27 107.5(3) . . . . ?
O27 C27 C28 C33 -19.9(5) . . . . ?
N26 C27 C28 C33 159.4(3) . . . . ?
O27 C27 C28 C29 160.0(3) . . . . ?
N26 C27 C28 C29 -20.8(5) . . . . ?
C33 C28 C29 C30 -0.1(5) . . . . ?
C27 C28 C29 C30 -180.0(3) . . . . ?
C28 C29 C30 C31 -1.0(5) . . . . ?
C29 C30 C31 C32 1.1(5) . . . . ?
C30 C31 C32 C33 -0.2(6) . . . . ?
C31 C32 C33 C28 -0.9(6) . . . . ?
C29 C28 C33 C32 1.0(5) . . . . ?
C27 C28 C33 C32 -179.1(3) . . . . ?
N22 N23 C34 C35 -70.6(4) . . . . ?
C24 N23 C34 C35 110.0(4) . . . . ?
N22 N23 C34 C39 106.0(3) . . . . ?
C24 N23 C34 C39 -73.3(4) . . . . ?
C39 C34 C35 C36 -1.3(5) . . . . ?
N23 C34 C35 C36 175.2(3) . . . . ?
C34 C35 C36 C37 -1.0(5) . . . . ?
C35 C36 C37 C38 2.6(5) . . . . ?
C36 C37 C38 C39 -1.8(5) . . . . ?
C35 C34 C39 O40 -178.9(3) . . . . ?
N23 C34 C39 O40 4.6(4) . . . . ?
C35 C34 C39 C38 2.1(5) . . . . ?
N23 C34 C39 C38 -174.4(3) . . . . ?
C37 C38 C39 O40 -179.4(3) . . . . ?
C37 C38 C39 C34 -0.5(5) . . . . ?
C34 C39 O40 C40 -179.4(3) . . . . ?
C38 C39 O40 C40 -0.5(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C20 H20C N26 0.98 2.64 3.599(5) 167.7 2_665

_refine_diff_density_max         1.657
_refine_diff_density_min         -2.234
_refine_diff_density_rms         0.102

