# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_snms2
_database_code_depnum_ccdc_archive 'CCDC 1997588'
loop_
_audit_author_name
_audit_author_address
'Marina Saab'
;Ghent University
Belgium
;
_audit_update_record             
;
2020-04-17 deposited with the CCDC.	2020-08-11 downloaded from the CCDC.
;
_audit_creation_date             2019-12-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H40 N2 S'
_chemical_formula_sum            'C29 H40 N2 S'
_chemical_formula_weight         448.69
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C29 H40 N2 S'
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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.1573(3)
_cell_length_b                   16.6275(4)
_cell_length_c                   13.0547(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.079(3)
_cell_angle_gamma                90
_cell_volume                     2598.22(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10760
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      74.8770
_cell_measurement_theta_min      4.2460
_shelx_estimated_absorpt_T_max   0.964
_shelx_estimated_absorpt_T_min   0.863
_exptl_absorpt_coefficient_mu    1.224
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.864
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.147
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             976
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-7 -4 3 0.0105
2 7 5 0.0250
-5 8 3 0.0049
0 2 -8 0.0059
-5 -4 -5 0.0229
8 0 -3 0.0191
-3 4 8 0.0169

_exptl_crystal_size_max          0.124
_exptl_crystal_size_mid          0.069
_exptl_crystal_size_min          0.03
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-7.3144 -3.6949 2.6790 0.1825 0.7651 0.6175
1.7032 7.3835 5.4963 -0.3742 0.3559 -0.8563
-5.0972 7.8178 2.9732 -0.7258 0.6879 -0.0090
0.2866 2.4534 -8.1693 -0.5086 -0.6648 0.5472
-5.0381 -3.9707 -4.6956 0.0029 -0.0087 1.0000
7.7864 -0.1202 -2.8329 0.1553 -0.8385 -0.5223
-2.8485 4.1335 7.6311 -0.1613 0.8636 -0.4776

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            25046
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.371
_diffrn_reflns_theta_min         4.348
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -114.00 -14.00   1.00    6.00    --  -41.80 -57.00 120.00  100
  2  ω    -66.00  32.00   1.00    6.00    --  -41.80  38.00 -90.00   98
  3  ω    -92.00  -2.00   1.00    6.00    --  -41.80 125.00 -90.00   90
  4  ω     26.00 110.00   1.00   28.00    --  109.13 -94.00   0.00   84
  5  ω     80.00 178.00   1.00   28.00    --  109.13  61.00-120.00   98
  6  ω     83.00 178.00   1.00   28.00    --  109.13  45.00 120.00   95
  7  ω     33.00 142.00   1.00   28.00    --  109.13 -77.00 120.00  109
  8  ω     83.00 178.00   1.00   28.00    --  109.13  45.00-150.00   95
  9  ω   -114.00 -14.00   1.00    6.00    --  -41.80 -57.00 -60.00  100
 10  ω   -114.00 -14.00   1.00    6.00    --  -41.80 -57.00-150.00  100
 11  ω     81.00 178.00   1.00   28.00    --  109.13  30.00   0.00   97
 12  ω     83.00 178.00   1.00   28.00    --  109.13  45.00 -60.00   95
 13  ω     77.00 178.00   1.00   28.00    --  109.13  77.00 150.00  101
 14  ω     80.00 178.00   1.00   28.00    --  109.13  61.00  60.00   98
 15  ω   -114.00 -14.00   1.00    6.00    --  -41.80 -57.00  30.00  100
 16  ω      1.00  83.00   1.00    6.00    --   41.80 -99.00  90.00   82
 17  ω     36.00 117.00   1.00   28.00    --  109.13-125.00 -30.00   81
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0322710000
_diffrn_orient_matrix_UB_12      -0.0860724000
_diffrn_orient_matrix_UB_13      0.0375367000
_diffrn_orient_matrix_UB_21      -0.0782938000
_diffrn_orient_matrix_UB_22      0.0063153000
_diffrn_orient_matrix_UB_23      0.0805259000
_diffrn_orient_matrix_UB_31      -0.0968876000
_diffrn_orient_matrix_UB_32      -0.0337032000
_diffrn_orient_matrix_UB_33      -0.0805018000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4492
_reflns_number_total             5294
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         5294
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0359
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0512P)²+0.4677P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.0957
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C24(H24), C27(H27)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
S1 S 0.65338(3) 0.48097(2) 0.74727(2) 0.01985(10) Uani 1 1 d . . . . .
N1 N 0.63919(8) 0.32888(6) 0.82397(8) 0.0154(2) Uani 1 1 d . . . . .
N2 N 0.69633(8) 0.33203(6) 0.67595(8) 0.0154(2) Uani 1 1 d . . . . .
C1 C 0.66270(10) 0.38031(7) 0.74914(9) 0.0157(2) Uani 1 1 d . . . . .
C2 C 0.69455(10) 0.25094(7) 0.70533(10) 0.0166(2) Uani 1 1 d . . . . .
C3 C 0.65860(10) 0.24906(7) 0.79765(10) 0.0166(2) Uani 1 1 d . . . . .
C4 C 0.63974(12) 0.18060(7) 0.86609(10) 0.0231(3) Uani 1 1 d . . . . .
H4A H 0.677770 0.191358 0.937343 0.035 Uiso 1 1 calc GR . . . .
H4B H 0.669595 0.131140 0.840677 0.035 Uiso 1 1 calc GR . . . .
H4C H 0.559452 0.174266 0.865289 0.035 Uiso 1 1 calc GR . . . .
C5 C 0.72997(12) 0.18576(7) 0.64035(10) 0.0227(3) Uani 1 1 d . . . . .
H5A H 0.680202 0.184687 0.572649 0.034 Uiso 1 1 calc GR . . . .
H5B H 0.726290 0.133953 0.675378 0.034 Uiso 1 1 calc GR . . . .
H5C H 0.806791 0.195659 0.630165 0.034 Uiso 1 1 calc GR . . . .
C6 C 0.72577(10) 0.36304(7) 0.58122(9) 0.0159(2) Uani 1 1 d . . . . .
C7 C 0.83579(11) 0.38867(7) 0.58295(10) 0.0183(2) Uani 1 1 d . . . . .
C8 C 0.85888(11) 0.42650(7) 0.49337(10) 0.0205(3) Uani 1 1 d . . . . .
H8 H 0.932558 0.444788 0.491614 0.025 Uiso 1 1 calc R . . . .
C9 C 0.77618(11) 0.43768(7) 0.40735(10) 0.0220(3) Uani 1 1 d . . . . .
H9 H 0.792741 0.465730 0.348499 0.026 Uiso 1 1 calc R . . . .
C10 C 0.66927(11) 0.40829(7) 0.40628(10) 0.0202(3) Uani 1 1 d . . . . .
H10 H 0.613931 0.414663 0.345734 0.024 Uiso 1 1 calc R . . . .
C11 C 0.64216(10) 0.36941(7) 0.49333(10) 0.0176(2) Uani 1 1 d . . . . .
C12 C 0.52579(11) 0.33515(7) 0.49141(10) 0.0207(3) Uani 1 1 d . . . . .
H12 H 0.530852 0.295629 0.549788 0.025 Uiso 1 1 calc R . . . .
C13 C 0.48299(13) 0.28997(10) 0.39052(12) 0.0343(3) Uani 1 1 d . . . . .
H13A H 0.474587 0.327579 0.331864 0.052 Uiso 1 1 calc GR . . . .
H13B H 0.410483 0.265528 0.394400 0.052 Uiso 1 1 calc GR . . . .
H13C H 0.536419 0.247798 0.380511 0.052 Uiso 1 1 calc GR . . . .
C14 C 0.44255(11) 0.40030(9) 0.50971(12) 0.0278(3) Uani 1 1 d . . . . .
H14A H 0.471079 0.428740 0.574688 0.042 Uiso 1 1 calc GR . . . .
H14B H 0.370565 0.375398 0.514510 0.042 Uiso 1 1 calc GR . . . .
H14C H 0.432665 0.438514 0.451671 0.042 Uiso 1 1 calc GR . . . .
C15 C 0.92804(11) 0.37550(8) 0.67571(11) 0.0243(3) Uani 1 1 d . . . . .
H15 H 0.897067 0.341553 0.727158 0.029 Uiso 1 1 calc R . . . .
C16 C 1.02642(12) 0.33018(9) 0.64443(12) 0.0317(3) Uani 1 1 d . . . . .
H16A H 0.999514 0.280260 0.608663 0.048 Uiso 1 1 calc GR . . . .
H16B H 1.081065 0.317387 0.706809 0.048 Uiso 1 1 calc GR . . . .
H16C H 1.061758 0.363821 0.597755 0.048 Uiso 1 1 calc GR . . . .
C17 C 0.96705(13) 0.45520(10) 0.72912(13) 0.0358(4) Uani 1 1 d . . . . .
H17A H 1.025569 0.444628 0.789395 0.054 Uiso 1 1 calc GR . . . .
H17B H 0.903736 0.481849 0.752174 0.054 Uiso 1 1 calc GR . . . .
H17C H 0.996762 0.490066 0.679912 0.054 Uiso 1 1 calc GR . . . .
C18 C 0.59809(10) 0.35465(7) 0.91578(9) 0.0160(2) Uani 1 1 d . . . . .
C19 C 0.67518(11) 0.37661(7) 1.00367(10) 0.0191(3) Uani 1 1 d . . . . .
C20 C 0.63252(11) 0.40298(8) 1.09051(10) 0.0215(3) Uani 1 1 d . . . . .
H20 H 0.682628 0.416524 1.152408 0.026 Uiso 1 1 calc R . . . .
C21 C 0.51882(12) 0.40971(8) 1.08805(10) 0.0227(3) Uani 1 1 d . . . . .
H21 H 0.491503 0.429676 1.147012 0.027 Uiso 1 1 calc R . . . .
C22 C 0.44490(11) 0.38745(7) 0.99998(10) 0.0209(3) Uani 1 1 d . . . . .
H22 H 0.366885 0.392337 0.999105 0.025 Uiso 1 1 calc R . . . .
C23 C 0.48265(10) 0.35780(7) 0.91193(10) 0.0176(2) Uani 1 1 d . . . . .
C24 C 0.39936(11) 0.33174(7) 0.81743(10) 0.0203(3) Uani 1 1 d . . . . .
H24 H 0.441618 0.304346 0.768196 0.024 Uiso 1 1 calc R . . . .
C25 C 0.33941(12) 0.40420(8) 0.76151(11) 0.0265(3) Uani 1 1 d . . . . .
H25A H 0.293807 0.430256 0.806852 0.040 Uiso 1 1 calc GR . . . .
H25B H 0.291248 0.386344 0.697376 0.040 Uiso 1 1 calc GR . . . .
H25C H 0.394697 0.442532 0.744390 0.040 Uiso 1 1 calc GR . . . .
C26 C 0.31455(12) 0.27193(9) 0.84650(12) 0.0309(3) Uani 1 1 d . . . . .
H26A H 0.354089 0.227047 0.885402 0.046 Uiso 1 1 calc GR . . . .
H26B H 0.267737 0.251478 0.783065 0.046 Uiso 1 1 calc GR . . . .
H26C H 0.267410 0.298885 0.889696 0.046 Uiso 1 1 calc GR . . . .
C27 C 0.80032(11) 0.37591(9) 1.00656(11) 0.0264(3) Uani 1 1 d . . . . .
H27 H 0.814757 0.350533 0.940743 0.032 Uiso 1 1 calc R . . . .
C28 C 0.84538(13) 0.46199(11) 1.01054(13) 0.0384(4) Uani 1 1 d . . . . .
H28A H 0.806709 0.492187 0.950388 0.058 Uiso 1 1 calc GR . . . .
H28B H 0.925668 0.460868 1.009014 0.058 Uiso 1 1 calc GR . . . .
H28C H 0.832604 0.488061 1.074759 0.058 Uiso 1 1 calc GR . . . .
C29 C 0.86186(13) 0.32669(10) 1.09783(12) 0.0356(3) Uani 1 1 d . . . . .
H29A H 0.850584 0.351296 1.163421 0.053 Uiso 1 1 calc GR . . . .
H29B H 0.941844 0.325583 1.094907 0.053 Uiso 1 1 calc GR . . . .
H29C H 0.832592 0.271651 1.093668 0.053 Uiso 1 1 calc GR . . . .


_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
S1 C1 1.6774(12) . ?
N1 C1 1.3657(15) . ?
N1 C3 1.4013(15) . ?
N1 C18 1.4421(14) . ?
N2 C1 1.3643(15) . ?
N2 C2 1.4030(15) . ?
N2 C6 1.4416(14) . ?
C2 C3 1.3524(17) . ?
C2 C5 1.4857(16) . ?
C3 C4 1.4894(16) . ?
C6 C7 1.4002(17) . ?
C6 C11 1.3974(19) . ?
C7 C8 1.3989(17) . ?
C7 C15 1.5155(19) . ?
C8 C9 1.382(2) . ?
C9 C10 1.3863(19) . ?
C10 C11 1.3961(17) . ?
C11 C12 1.5212(17) . ?
C12 C13 1.5264(19) . ?
C12 C14 1.5296(18) . ?
C15 C16 1.5285(19) . ?
C15 C17 1.533(2) . ?
C18 C19 1.3970(19) . ?
C18 C23 1.3965(17) . ?
C19 C20 1.3973(17) . ?
C19 C27 1.5153(18) . ?
C20 C21 1.3815(19) . ?
C21 C22 1.380(2) . ?
C22 C23 1.3998(17) . ?
C23 C24 1.5159(19) . ?
C24 C25 1.5263(18) . ?
C24 C26 1.5275(17) . ?
C27 C28 1.530(2) . ?
C27 C29 1.529(2) . ?

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
C1 N1 C3 110.63(10) . . ?
C1 N1 C18 123.70(10) . . ?
C3 N1 C18 125.66(10) . . ?
C1 N2 C2 110.68(10) . . ?
C1 N2 C6 122.69(10) . . ?
C2 N2 C6 126.61(10) . . ?
N1 C1 S1 127.81(9) . . ?
N2 C1 S1 127.21(9) . . ?
N2 C1 N1 104.98(10) . . ?
N2 C2 C5 121.67(10) . . ?
C3 C2 N2 106.78(10) . . ?
C3 C2 C5 131.54(11) . . ?
N1 C3 C4 121.78(10) . . ?
C2 C3 N1 106.93(10) . . ?
C2 C3 C4 131.29(11) . . ?
C7 C6 N2 118.35(11) . . ?
C11 C6 N2 118.51(11) . . ?
C11 C6 C7 123.08(11) . . ?
C6 C7 C15 122.69(11) . . ?
C8 C7 C6 117.02(12) . . ?
C8 C7 C15 120.28(11) . . ?
C9 C8 C7 121.04(12) . . ?
C8 C9 C10 120.53(12) . . ?
C9 C10 C11 120.63(13) . . ?
C6 C11 C12 121.73(11) . . ?
C10 C11 C6 117.51(11) . . ?
C10 C11 C12 120.75(12) . . ?
C11 C12 C13 111.97(11) . . ?
C11 C12 C14 111.78(10) . . ?
C13 C12 C14 110.39(12) . . ?
C7 C15 C16 111.22(11) . . ?
C7 C15 C17 111.42(12) . . ?
C16 C15 C17 110.69(12) . . ?
C19 C18 N1 118.69(11) . . ?
C23 C18 N1 118.26(11) . . ?
C23 C18 C19 123.05(11) . . ?
C18 C19 C20 117.22(12) . . ?
C18 C19 C27 123.01(11) . . ?
C20 C19 C27 119.72(12) . . ?
C21 C20 C19 121.23(13) . . ?
C22 C21 C20 120.04(11) . . ?
C21 C22 C23 121.28(12) . . ?
C18 C23 C22 117.09(12) . . ?
C18 C23 C24 122.85(11) . . ?
C22 C23 C24 120.05(11) . . ?
C23 C24 C25 111.01(11) . . ?
C23 C24 C26 111.57(11) . . ?
C25 C24 C26 110.26(11) . . ?
C19 C27 C28 110.22(12) . . ?
C19 C27 C29 112.08(12) . . ?
C29 C27 C28 110.54(13) . . ?

_olex2_date_sample_data_collection 2019-01-23
_olex2_exptl_crystal_mounting_method 'mounted on nylon loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.524
_oxdiff_exptl_absorpt_empirical_full_min 0.697
####################################################################### 
# 
# 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_ms19
_database_code_depnum_ccdc_archive 'CCDC 1997589'
loop_
_audit_author_name
_audit_author_address
'Marina Saab'
;Ghent University
Belgium
;
_audit_update_record             
;
2020-04-17 deposited with the CCDC.	2020-08-11 downloaded from the CCDC.
;
_audit_creation_date             2019-12-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H24 N2 S'
_chemical_formula_sum            'C15 H24 N2 S'
_chemical_formula_weight         264.42
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C15 H24 N2 S'
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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.9143(8)
_cell_length_b                   9.1573(4)
_cell_length_c                   12.6229(7)
_cell_angle_alpha                90
_cell_angle_beta                 114.545(7)
_cell_angle_gamma                90
_cell_volume                     1463.04(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3305
_cell_measurement_temperature    100.16(10)
_cell_measurement_theta_max      73.4680
_cell_measurement_theta_min      5.9450
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.826
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.804
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'rect. Prism'
_exptl_crystal_F_000             576
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-6 0 -3 0.0464
-3 5 0 0.0563
5 2 3 0.0779
3 -5 0 0.0248
-6 -1 7 0.0033
-4 -2 -5 0.0306
-9 1 4 0.0441
-2 3 7 0.0738
8 -2 -5 0.0177

_exptl_crystal_size_max          0.115
_exptl_crystal_size_mid          0.111
_exptl_crystal_size_min          0.06
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-6.0632 -0.4239 -3.2139 0.1501 0.0130 0.9886
-3.3710 5.4575 0.2712 0.9876 0.0785 0.1362
5.3190 2.0683 3.4327 0.1377 0.0098 -0.9904
3.2990 -5.4847 -0.3174 -0.9893 -0.0786 -0.1229
-6.4071 -1.1347 7.4700 0.0791 -0.9968 -0.0091
-3.7947 -1.8709 -4.9147 -0.1672 0.1974 0.9660
-8.7477 1.4141 3.8214 0.5588 -0.6524 0.5120
-1.8861 2.7022 7.1660 0.5157 -0.6042 -0.6074
8.3841 -1.7827 -4.7932 -0.6060 0.7079 -0.3628

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0874
_diffrn_reflns_av_unetI/netI     0.0640
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14137
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.922
_diffrn_reflns_theta_min         3.492
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.16(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -116.00 -17.00   1.00    1.00    --  -41.68 -38.00 120.00   99
  2  ω     27.00  98.00   1.00    1.00    --   41.68-125.00 -60.00   71
  3  ω      6.00  83.00   1.00    1.00    --   41.68 -99.00 150.00   77
  4  ω     78.00 178.00   1.00    1.00    --  106.01  30.00 -30.00  100
  5  ω     97.00 178.00   1.00    1.00    --  106.01 125.00-150.00   81
  6  ω     23.00 107.00   1.00    1.00    --  106.01 -94.00 -30.00   84
  7  ω     23.00 107.00   1.00    1.00    --  106.01 -94.00-150.00   84
  8  ω     97.00 178.00   1.00    1.00    --  106.01 125.00 -90.00   81
  9  ω    103.00 178.00   1.00    1.00    --  106.01  77.00-120.00   75
 10  ω     33.00 112.00   1.00    1.00    --  106.01-125.00  60.00   79
 11  ω     33.00 132.00   1.00    1.00    --  106.01 -45.00-150.00   99
 12  ω   -115.00 -14.00   1.00    1.00    --  -41.68 -57.00 -60.00  101
 13  ω   -115.00 -14.00   1.00    1.00    --  -41.68 -57.00-120.00  101
 14  ω   -115.00 -14.00   1.00    1.00    --  -41.68 -57.00  30.00  101
 15  ω     77.00 178.00   1.00    1.00    --  106.01  61.00-150.00  101
 16  ω     78.00 178.00   1.00    1.00    --  106.01  30.00  60.00  100
 17  ω     80.00 144.00   1.00    1.00    --  106.01  45.00 120.00   64
 18  ω     78.00 178.00   1.00    1.00    --  106.01  30.00-180.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0372013000
_diffrn_orient_matrix_UB_12      0.1578445000
_diffrn_orient_matrix_UB_13      0.0026572000
_diffrn_orient_matrix_UB_21      0.0424883000
_diffrn_orient_matrix_UB_22      0.0451130000
_diffrn_orient_matrix_UB_23      -0.0901491000
_diffrn_orient_matrix_UB_31      -0.1078445000
_diffrn_orient_matrix_UB_32      -0.0367149000
_diffrn_orient_matrix_UB_33      -0.0992996000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2166
_reflns_number_total             2919
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.279
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2919
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0438
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0376P)²+0.0354P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0904
_refine_ls_wR_factor_ref         0.1026
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C4(H4), C10(H10)
2.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C11(H11A,
 H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
S1 S 0.31062(4) 0.53186(6) 0.52579(5) 0.01773(14) Uani 1 1 d . . . . .
N1 N 0.28169(14) 0.67819(19) 0.69955(15) 0.0161(4) Uani 1 1 d . . . . .
N2 N 0.44244(14) 0.69262(19) 0.71343(15) 0.0162(4) Uani 1 1 d . . . . .
C1 C 0.34523(16) 0.6365(2) 0.64655(18) 0.0154(4) Uani 1 1 d . . . . .
C2 C 0.33957(17) 0.7600(2) 0.79783(18) 0.0186(5) Uani 1 1 d . . . . .
H2 H 0.313663 0.802005 0.849678 0.022 Uiso 1 1 calc R . . . .
C3 C 0.43858(17) 0.7690(2) 0.80655(19) 0.0191(5) Uani 1 1 d . . . . .
H3 H 0.495736 0.818655 0.865639 0.023 Uiso 1 1 calc R . . . .
C4 C 0.53512(16) 0.6881(2) 0.68551(18) 0.0170(5) Uani 1 1 d . . . . .
H4 H 0.522314 0.612339 0.624073 0.020 Uiso 1 1 calc R . . . .
C5 C 0.63390(17) 0.6451(2) 0.79276(19) 0.0191(5) Uani 1 1 d . . . . .
H5A H 0.644888 0.714529 0.856910 0.023 Uiso 1 1 calc R . . . .
H5B H 0.624498 0.546316 0.818847 0.023 Uiso 1 1 calc R . . . .
C6 C 0.73019(17) 0.6464(2) 0.7642(2) 0.0207(5) Uani 1 1 d . . . . .
H6A H 0.794009 0.620812 0.834777 0.025 Uiso 1 1 calc R . . . .
H6B H 0.721117 0.572061 0.703830 0.025 Uiso 1 1 calc R . . . .
C7 C 0.74499(18) 0.7954(3) 0.7207(2) 0.0225(5) Uani 1 1 d . . . . .
H7A H 0.807362 0.793490 0.701920 0.027 Uiso 1 1 calc R . . . .
H7B H 0.757872 0.869099 0.782486 0.027 Uiso 1 1 calc R . . . .
C8 C 0.64697(17) 0.8379(2) 0.61217(19) 0.0218(5) Uani 1 1 d . . . . .
H8A H 0.637754 0.768809 0.548321 0.026 Uiso 1 1 calc R . . . .
H8B H 0.656698 0.936887 0.586682 0.026 Uiso 1 1 calc R . . . .
C9 C 0.54802(17) 0.8358(2) 0.63654(19) 0.0195(5) Uani 1 1 d . . . . .
H9A H 0.553240 0.913753 0.693013 0.023 Uiso 1 1 calc R . . . .
H9B H 0.485035 0.855724 0.563492 0.023 Uiso 1 1 calc R . . . .
C10 C 0.16597(17) 0.6636(2) 0.64423(19) 0.0179(5) Uani 1 1 d . . . . .
H10 H 0.148174 0.569257 0.600340 0.021 Uiso 1 1 calc R . . . .
C11 C 0.11900(17) 0.7876(2) 0.5575(2) 0.0221(5) Uani 1 1 d . . . . .
H11A H 0.148711 0.784844 0.498577 0.026 Uiso 1 1 calc R . . . .
H11B H 0.138473 0.882288 0.598805 0.026 Uiso 1 1 calc R . . . .
C12 C -0.00104(18) 0.7752(3) 0.4968(2) 0.0265(6) Uani 1 1 d . . . . .
H12A H -0.020227 0.686705 0.447279 0.032 Uiso 1 1 calc R . . . .
H12B H -0.029763 0.861015 0.445618 0.032 Uiso 1 1 calc R . . . .
C13 C -0.05079(18) 0.7668(3) 0.5840(2) 0.0285(6) Uani 1 1 d . . . . .
H13A H -0.040779 0.861071 0.625554 0.034 Uiso 1 1 calc R . . . .
H13B H -0.127652 0.749257 0.541739 0.034 Uiso 1 1 calc R . . . .
C14 C -0.00144(18) 0.6445(3) 0.6720(2) 0.0282(6) Uani 1 1 d . . . . .
H14A H -0.018911 0.549171 0.631492 0.034 Uiso 1 1 calc R . . . .
H14B H -0.031705 0.646034 0.730493 0.034 Uiso 1 1 calc R . . . .
C15 C 0.11863(18) 0.6607(3) 0.7339(2) 0.0225(5) Uani 1 1 d . . . . .
H15A H 0.136555 0.752274 0.779720 0.027 Uiso 1 1 calc R . . . .
H15B H 0.148700 0.577991 0.788138 0.027 Uiso 1 1 calc R . . . .


_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
S1 C1 1.692(2) . ?
N1 C1 1.366(2) . ?
N1 C2 1.385(3) . ?
N1 C10 1.471(3) . ?
N2 C1 1.363(3) . ?
N2 C3 1.388(3) . ?
N2 C4 1.472(3) . ?
C2 C3 1.338(3) . ?
C4 C5 1.527(3) . ?
C4 C9 1.528(3) . ?
C5 C6 1.525(3) . ?
C6 C7 1.517(3) . ?
C7 C8 1.528(3) . ?
C8 C9 1.531(3) . ?
C10 C11 1.524(3) . ?
C10 C15 1.528(3) . ?
C11 C12 1.525(3) . ?
C12 C13 1.526(3) . ?
C13 C14 1.525(3) . ?
C14 C15 1.529(3) . ?

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
C1 N1 C2 109.63(18) . . ?
C1 N1 C10 123.06(18) . . ?
C2 N1 C10 126.08(17) . . ?
C1 N2 C3 109.69(17) . . ?
C1 N2 C4 125.73(17) . . ?
C3 N2 C4 124.25(18) . . ?
N1 C1 S1 126.83(16) . . ?
N2 C1 S1 127.53(15) . . ?
N2 C1 N1 105.61(18) . . ?
C3 C2 N1 107.63(18) . . ?
C2 C3 N2 107.44(19) . . ?
N2 C4 C5 110.51(17) . . ?
N2 C4 C9 109.51(17) . . ?
C5 C4 C9 111.91(18) . . ?
C6 C5 C4 110.12(17) . . ?
C7 C6 C5 110.94(18) . . ?
C6 C7 C8 110.40(18) . . ?
C7 C8 C9 111.05(18) . . ?
C4 C9 C8 111.03(17) . . ?
N1 C10 C11 109.35(17) . . ?
N1 C10 C15 111.95(18) . . ?
C11 C10 C15 110.90(18) . . ?
C10 C11 C12 111.03(19) . . ?
C11 C12 C13 111.8(2) . . ?
C14 C13 C12 111.17(19) . . ?
C13 C14 C15 111.49(19) . . ?
C10 C15 C14 109.84(19) . . ?

_olex2_date_sample_data_collection 2019-08-01
_olex2_exptl_crystal_mounting_method 'mounted on a nylon loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.365
_oxdiff_exptl_absorpt_empirical_full_min 0.600
####################################################################### 
# 
# 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_ms030
_database_code_depnum_ccdc_archive 'CCDC 1997593'
loop_
_audit_author_name
_audit_author_address
'Marina Saab'
;Ghent University
Belgium
;
_audit_update_record             
;
2020-04-17 deposited with the CCDC.	2020-08-11 downloaded from the CCDC.
;
_audit_creation_date             2020-03-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H40 Au Cl N2 Se, C H2 Cl2'
_chemical_formula_sum            'C30 H42 Au Cl3 N2 Se'
_chemical_formula_weight         812.94
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C29 H40 Au Cl N2 Se'
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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9301(3)
_cell_length_b                   10.5160(4)
_cell_length_c                   17.0134(4)
_cell_angle_alpha                79.757(2)
_cell_angle_beta                 73.610(2)
_cell_angle_gamma                74.505(3)
_cell_volume                     1632.36(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    20964
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      29.5580
_cell_measurement_theta_min      2.8980
_shelx_estimated_absorpt_T_max   0.546
_shelx_estimated_absorpt_T_min   0.453
_exptl_absorpt_coefficient_mu    5.888
_exptl_absorpt_correction_T_max  0.621
_exptl_absorpt_correction_T_min  0.350
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light colourless'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             800
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 2 -22 0.0561
-14 -6 -6 0.0590
-3 -3 20 0.0658
14 6 4 0.0542
1 -13 -11 0.0768
1 -3 22 0.0693
-1 13 9 0.0669
4 -12 -4 0.0771
10 12 9 0.0788

_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.117
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.5723 2.2936 -21.9372 -0.0263 -0.1046 0.9942
-13.8932 -5.6342 -6.3064 0.2328 0.9723 0.0187
-3.4907 -3.3918 19.6937 0.0745 0.3062 -0.9491
13.7799 5.7708 4.2896 -0.2324 -0.9701 0.0695
1.2790 -12.6478 -10.9216 0.9368 -0.2240 0.2688
1.1126 -3.1443 22.0352 0.1059 -0.0266 -0.9940
-1.3865 13.0441 9.1635 -0.9554 0.2285 -0.1872
4.4080 -12.0592 -4.4245 0.9024 -0.4297 0.0335
10.3314 12.4256 9.2994 -0.7581 -0.6482 -0.0714

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.897
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            36446
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.897
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.712
_diffrn_reflns_theta_min         2.511
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -14.00  85.00   1.00   18.55    --   10.40  38.00 120.00   99
  2  ω    -20.00  51.00   1.00   18.55    --   10.40 -99.00  30.00   71
  3  ω    -20.00  51.00   1.00   18.55    --   10.40 -99.00 -90.00   71
  4  ω    -18.00  84.00   1.00   18.55    --   10.40  57.00-150.00  102
  5  ω    -39.00  62.00   1.00   18.55    --  -11.11  57.00 -30.00  101
  6  ω    -20.00  30.00   1.00   18.55    --  -11.11 -99.00-150.00   50
  7  ω    -64.00  35.00   1.00   18.55    --   10.40 -38.00 120.00   99
  8  ω    -20.00  26.00   1.00   18.55    --   10.40 -99.00-180.00   46
  9  ω    -20.00  30.00   1.00   18.55    --  -11.11 -99.00 -60.00   50
 10  ω    -36.00  63.00   1.00   18.55    --  -11.11  38.00 120.00   99
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0133123000
_diffrn_orient_matrix_UB_12      -0.0679225000
_diffrn_orient_matrix_UB_13      -0.0055571000
_diffrn_orient_matrix_UB_21      -0.0744842000
_diffrn_orient_matrix_UB_22      0.0070956000
_diffrn_orient_matrix_UB_23      0.0035669000
_diffrn_orient_matrix_UB_31      0.0112933000
_diffrn_orient_matrix_UB_32      0.0172125000
_diffrn_orient_matrix_UB_33      -0.0432246000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7582
_reflns_number_total             8332
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.498
_refine_diff_density_min         -1.271
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         8332
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0270
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0206P)²+1.2012P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0548
_refine_ls_wR_factor_ref         0.0574
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl2A-C30A = Cl3A-C30A
 1.746 with sigma of 0.01
 Cl2B-C30B = Cl3B-C30B
 1.746 with sigma of 0.01
 Cl2A-Cl3A
 2.9 with sigma of 0.01
 Cl2B-Cl3B
 2.9 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(Cl2A) = Uanis(Cl2B)
Uanis(Cl3A) = Uanis(Cl3B)
Uanis(C30A) = Uanis(C30B)
4. Others
 Sof(Cl2B)=Sof(Cl3B)=Sof(C30B)=Sof(H30C)=Sof(H30D)=1-FVAR(1)
 Sof(C30A)=Sof(H30A)=Sof(H30B)=Sof(Cl3A)=Sof(Cl2A)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C24(H24), C27(H27)
5.b Secondary CH2 refined with riding coordinates:
 C30A(H30A,H30B), C30B(H30C,H30D)
5.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22)
5.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.39141(2) 0.23732(2) 0.21118(2) 0.01986(4) Uani 1 1 d . . . . .
Se1 Se 0.50788(3) 0.20471(3) 0.31892(2) 0.02215(7) Uani 1 1 d . . . . .
Cl1 Cl 0.25270(9) 0.28461(9) 0.11871(5) 0.0383(2) Uani 1 1 d . . . . .
N1 N 0.8036(2) 0.1225(2) 0.31782(13) 0.0164(5) Uani 1 1 d . . . . .
N2 N 0.7799(2) 0.1203(2) 0.19593(13) 0.0156(4) Uani 1 1 d . . . . .
C1 C 0.7057(3) 0.1449(3) 0.27315(15) 0.0167(5) Uani 1 1 d . . . . .
C2 C 0.9288(3) 0.0832(3) 0.19166(16) 0.0176(5) Uani 1 1 d . . . . .
C3 C 0.9434(3) 0.0851(3) 0.26757(16) 0.0180(5) Uani 1 1 d . . . . .
C4 C 1.0735(3) 0.0569(3) 0.30031(18) 0.0244(6) Uani 1 1 d . . . . .
H4A H 1.072852 0.133794 0.325711 0.037 Uiso 1 1 calc GR . . . .
H4B H 1.160362 0.039231 0.255104 0.037 Uiso 1 1 calc GR . . . .
H4C H 1.073153 -0.020907 0.341683 0.037 Uiso 1 1 calc GR . . . .
C5 C 1.0382(3) 0.0470(3) 0.11416(16) 0.0231(6) Uani 1 1 d . . . . .
H5A H 1.034882 -0.040151 0.102830 0.035 Uiso 1 1 calc GR . . . .
H5B H 1.134392 0.043592 0.120179 0.035 Uiso 1 1 calc GR . . . .
H5C H 1.017274 0.113708 0.068405 0.035 Uiso 1 1 calc GR . . . .
C6 C 0.7225(3) 0.1327(3) 0.12528(15) 0.0172(5) Uani 1 1 d . . . . .
C7 C 0.7052(3) 0.2552(3) 0.07699(16) 0.0191(6) Uani 1 1 d . . . . .
C8 C 0.6624(3) 0.2608(3) 0.00493(17) 0.0244(6) Uani 1 1 d . . . . .
H8 H 0.651552 0.341726 -0.030414 0.029 Uiso 1 1 calc R . . . .
C9 C 0.6357(3) 0.1508(3) -0.01570(17) 0.0268(7) Uani 1 1 d . . . . .
H9 H 0.606056 0.157187 -0.064975 0.032 Uiso 1 1 calc R . . . .
C10 C 0.6512(3) 0.0311(3) 0.03388(17) 0.0235(6) Uani 1 1 d . . . . .
H10 H 0.630818 -0.043239 0.018811 0.028 Uiso 1 1 calc R . . . .
C11 C 0.6965(3) 0.0189(3) 0.10586(16) 0.0202(6) Uani 1 1 d . . . . .
C12 C 0.7118(3) -0.1115(3) 0.16171(18) 0.0255(6) Uani 1 1 d . . . . .
H12 H 0.757183 -0.102257 0.205279 0.031 Uiso 1 1 calc R . . . .
C13 C 0.8100(4) -0.2271(3) 0.1142(2) 0.0390(8) Uani 1 1 d . . . . .
H13A H 0.766590 -0.239483 0.071884 0.058 Uiso 1 1 calc GR . . . .
H13B H 0.821469 -0.308423 0.152506 0.058 Uiso 1 1 calc GR . . . .
H13C H 0.904537 -0.207175 0.088010 0.058 Uiso 1 1 calc GR . . . .
C14 C 0.5636(4) -0.1405(4) 0.2046(2) 0.0361(8) Uani 1 1 d . . . . .
H14A H 0.502956 -0.066022 0.235047 0.054 Uiso 1 1 calc GR . . . .
H14B H 0.575134 -0.221699 0.242952 0.054 Uiso 1 1 calc GR . . . .
H14C H 0.517748 -0.152284 0.163187 0.054 Uiso 1 1 calc GR . . . .
C15 C 0.7287(3) 0.3779(3) 0.10179(18) 0.0248(6) Uani 1 1 d . . . . .
H15 H 0.732605 0.359120 0.160923 0.030 Uiso 1 1 calc R . . . .
C16 C 0.6040(3) 0.4984(3) 0.0943(2) 0.0376(8) Uani 1 1 d . . . . .
H16A H 0.611000 0.531287 0.035972 0.056 Uiso 1 1 calc GR . . . .
H16B H 0.609261 0.568626 0.123485 0.056 Uiso 1 1 calc GR . . . .
H16C H 0.512021 0.472392 0.118582 0.056 Uiso 1 1 calc GR . . . .
C17 C 0.8709(3) 0.4116(3) 0.0511(2) 0.0390(8) Uani 1 1 d . . . . .
H17A H 0.951127 0.336499 0.058629 0.059 Uiso 1 1 calc GR . . . .
H17B H 0.882519 0.490311 0.069496 0.059 Uiso 1 1 calc GR . . . .
H17C H 0.870175 0.429541 -0.007327 0.059 Uiso 1 1 calc GR . . . .
C18 C 0.7698(3) 0.1418(3) 0.40392(15) 0.0171(5) Uani 1 1 d . . . . .
C19 C 0.7426(3) 0.2709(3) 0.42428(17) 0.0206(6) Uani 1 1 d . . . . .
C20 C 0.7077(3) 0.2863(3) 0.50767(17) 0.0243(6) Uani 1 1 d . . . . .
H20 H 0.689368 0.372340 0.524085 0.029 Uiso 1 1 calc R . . . .
C21 C 0.6992(3) 0.1782(3) 0.56714(17) 0.0250(6) Uani 1 1 d . . . . .
H21 H 0.672824 0.191143 0.623832 0.030 Uiso 1 1 calc R . . . .
C22 C 0.7287(3) 0.0516(3) 0.54474(16) 0.0225(6) Uani 1 1 d . . . . .
H22 H 0.723388 -0.021497 0.586397 0.027 Uiso 1 1 calc R . . . .
C23 C 0.7660(3) 0.0292(3) 0.46219(16) 0.0176(5) Uani 1 1 d . . . . .
C24 C 0.7992(3) -0.1095(3) 0.43719(17) 0.0214(6) Uani 1 1 d . . . . .
H24 H 0.862797 -0.109063 0.379962 0.026 Uiso 1 1 calc R . . . .
C25 C 0.6609(3) -0.1468(3) 0.43493(19) 0.0287(7) Uani 1 1 d . . . . .
H25A H 0.597245 -0.150626 0.490597 0.043 Uiso 1 1 calc GR . . . .
H25B H 0.685949 -0.233808 0.414589 0.043 Uiso 1 1 calc GR . . . .
H25C H 0.611427 -0.079903 0.398163 0.043 Uiso 1 1 calc GR . . . .
C26 C 0.8805(4) -0.2143(3) 0.4925(2) 0.0323(7) Uani 1 1 d . . . . .
H26A H 0.964610 -0.185957 0.496298 0.048 Uiso 1 1 calc GR . . . .
H26B H 0.912432 -0.299116 0.469034 0.048 Uiso 1 1 calc GR . . . .
H26C H 0.816597 -0.224884 0.547674 0.048 Uiso 1 1 calc GR . . . .
C27 C 0.7545(3) 0.3902(3) 0.35949(19) 0.0280(7) Uani 1 1 d . . . . .
H27 H 0.767557 0.360710 0.304553 0.034 Uiso 1 1 calc R . . . .
C28 C 0.8872(4) 0.4408(4) 0.3566(2) 0.0418(9) Uani 1 1 d . . . . .
H28A H 0.893084 0.518018 0.315107 0.063 Uiso 1 1 calc GR . . . .
H28B H 0.974325 0.370342 0.342216 0.063 Uiso 1 1 calc GR . . . .
H28C H 0.878868 0.466318 0.410769 0.063 Uiso 1 1 calc GR . . . .
C29 C 0.6174(4) 0.5005(3) 0.3752(2) 0.0387(8) Uani 1 1 d . . . . .
H29A H 0.534261 0.465617 0.377074 0.058 Uiso 1 1 calc GR . . . .
H29B H 0.625726 0.573463 0.330726 0.058 Uiso 1 1 calc GR . . . .
H29C H 0.604235 0.533270 0.427959 0.058 Uiso 1 1 calc GR . . . .
C30A C 0.7946(6) 0.4231(5) 0.7511(3) 0.0472(15) Uani 0.787(6) 1 d D . P A 1
H30A H 0.695834 0.418666 0.783652 0.057 Uiso 0.787(6) 1 calc R . P A 1
H30B H 0.824664 0.490497 0.771987 0.057 Uiso 0.787(6) 1 calc R . P A 1
Cl3A Cl 0.7939(6) 0.4714(5) 0.6463(3) 0.0569(5) Uani 0.787(6) 1 d D . P A 1
Cl2A Cl 0.9134(4) 0.26662(16) 0.76417(11) 0.0723(8) Uani 0.787(6) 1 d D . P A 1
Cl2B Cl 0.8321(13) 0.2697(7) 0.7643(5) 0.0723(8) Uani 0.213(6) 1 d D . P A 2
Cl3B Cl 0.782(3) 0.483(2) 0.6343(11) 0.0569(5) Uani 0.213(6) 1 d D . P A 2
C30B C 0.741(2) 0.4319(14) 0.7390(11) 0.0472(15) Uani 0.213(6) 1 d D . P A 2
H30C H 0.635498 0.438028 0.758504 0.057 Uiso 0.213(6) 1 calc R . P A 2
H30D H 0.764679 0.492961 0.768285 0.057 Uiso 0.213(6) 1 calc R . P A 2


_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 Se1 2.3614(3) . ?
Au1 Cl1 2.2800(7) . ?
Se1 C1 1.874(3) . ?
N1 C1 1.346(3) . ?
N1 C3 1.404(3) . ?
N1 C18 1.446(3) . ?
N2 C1 1.345(3) . ?
N2 C2 1.409(3) . ?
N2 C6 1.442(3) . ?
C2 C3 1.344(4) . ?
C2 C5 1.487(4) . ?
C3 C4 1.487(4) . ?
C6 C7 1.396(4) . ?
C6 C11 1.401(4) . ?
C7 C8 1.393(4) . ?
C7 C15 1.520(4) . ?
C8 C9 1.376(4) . ?
C9 C10 1.383(4) . ?
C10 C11 1.394(4) . ?
C11 C12 1.521(4) . ?
C12 C13 1.534(4) . ?
C12 C14 1.532(4) . ?
C15 C16 1.532(4) . ?
C15 C17 1.528(4) . ?
C18 C19 1.398(4) . ?
C18 C23 1.404(4) . ?
C19 C20 1.390(4) . ?
C19 C27 1.522(4) . ?
C20 C21 1.385(4) . ?
C21 C22 1.383(4) . ?
C22 C23 1.394(4) . ?
C23 C24 1.517(4) . ?
C24 C25 1.537(4) . ?
C24 C26 1.529(4) . ?
C27 C28 1.533(5) . ?
C27 C29 1.527(4) . ?
C30A Cl3A 1.766(5) . ?
C30A Cl2A 1.769(5) . ?
Cl2B C30B 1.747(9) . ?
Cl3B C30B 1.731(10) . ?

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
Cl1 Au1 Se1 172.30(2) . . ?
C1 Se1 Au1 106.95(8) . . ?
C1 N1 C3 110.1(2) . . ?
C1 N1 C18 124.7(2) . . ?
C3 N1 C18 125.1(2) . . ?
C1 N2 C2 109.7(2) . . ?
C1 N2 C6 127.3(2) . . ?
C2 N2 C6 122.9(2) . . ?
N1 C1 Se1 121.97(19) . . ?
N2 C1 Se1 131.43(19) . . ?
N2 C1 N1 106.6(2) . . ?
N2 C2 C5 122.0(2) . . ?
C3 C2 N2 106.9(2) . . ?
C3 C2 C5 131.1(2) . . ?
N1 C3 C4 121.8(2) . . ?
C2 C3 N1 106.7(2) . . ?
C2 C3 C4 131.5(2) . . ?
C7 C6 N2 118.1(2) . . ?
C7 C6 C11 123.7(2) . . ?
C11 C6 N2 118.1(2) . . ?
C6 C7 C15 122.2(2) . . ?
C8 C7 C6 116.8(3) . . ?
C8 C7 C15 121.0(2) . . ?
C9 C8 C7 120.9(3) . . ?
C8 C9 C10 121.3(3) . . ?
C9 C10 C11 120.3(3) . . ?
C6 C11 C12 122.0(2) . . ?
C10 C11 C6 117.0(3) . . ?
C10 C11 C12 121.0(3) . . ?
C11 C12 C13 111.6(2) . . ?
C11 C12 C14 110.7(3) . . ?
C14 C12 C13 110.8(3) . . ?
C7 C15 C16 111.5(3) . . ?
C7 C15 C17 112.1(2) . . ?
C17 C15 C16 109.5(2) . . ?
C19 C18 N1 118.3(2) . . ?
C19 C18 C23 123.9(2) . . ?
C23 C18 N1 117.8(2) . . ?
C18 C19 C27 122.7(2) . . ?
C20 C19 C18 116.9(3) . . ?
C20 C19 C27 120.5(3) . . ?
C21 C20 C19 121.0(3) . . ?
C22 C21 C20 120.6(3) . . ?
C21 C22 C23 121.2(3) . . ?
C18 C23 C24 122.1(2) . . ?
C22 C23 C18 116.4(3) . . ?
C22 C23 C24 121.5(2) . . ?
C23 C24 C25 111.1(2) . . ?
C23 C24 C26 112.6(2) . . ?
C26 C24 C25 110.5(2) . . ?
C19 C27 C28 110.3(3) . . ?
C19 C27 C29 111.3(3) . . ?
C29 C27 C28 111.1(3) . . ?
Cl3A C30A Cl2A 111.2(3) . . ?
Cl3B C30B Cl2B 113.3(8) . . ?

_olex2_date_sample_data_collection 2019-01-30
_olex2_exptl_crystal_mounting_method 'mounted on a nylon loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.286
_oxdiff_exptl_absorpt_empirical_full_min 0.819
####################################################################### 
# 
# 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_ms264-2
_database_code_depnum_ccdc_archive 'CCDC 1997591'
loop_
_audit_author_name
_audit_author_address
'Marina Saab'
;Ghent University
Belgium
;
_audit_update_record             
;
2020-04-17 deposited with the CCDC.	2020-08-11 downloaded from the CCDC.
;
_audit_creation_date             2020-04-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H76 Cu N4 Se2, Cl2 Cu, 2(C H2 Cl2)'
_chemical_formula_sum            'C56 H80 Cl6 Cu2 N4 Se2'
_chemical_formula_weight         1306.96
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C27 H38 Cl Cu N2 Se'
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.41510(10)
_cell_length_b                   25.5169(2)
_cell_length_c                   12.15090(10)
_cell_angle_alpha                90
_cell_angle_beta                 110.7710(10)
_cell_angle_gamma                90
_cell_volume                     3019.35(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14696
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      73.7900
_cell_measurement_theta_min      3.4350
_shelx_estimated_absorpt_T_max   0.731
_shelx_estimated_absorpt_T_min   0.564
_exptl_absorpt_coefficient_mu    4.978
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.680
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             1344
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 -2 -4 0.0700
3 -11 -6 0.0400
5 -1 2 0.0355
-3 11 5 0.0579
-3 -11 6 0.0084
-1 -3 -7 0.0603
-6 -6 6 0.0559
5 6 -6 0.0263
0 16 -2 0.0510

_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.067
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-4.2551 -2.1782 -3.8885 -0.0642 -0.2644 0.9623
2.6095 -11.3527 -5.6307 0.1915 0.8019 0.5659
5.3132 -1.2802 2.3286 0.1281 0.5318 -0.8371
-3.4927 11.4484 5.1697 -0.2113 -0.8844 -0.4161
-2.5644 -10.7875 5.9078 -0.9554 0.2285 -0.1869
-0.7516 -2.8055 -6.9103 0.3574 0.1050 0.9280
-5.5592 -5.6336 5.6662 -0.9556 -0.2838 0.0790
5.4928 5.5115 -5.8043 0.9572 0.2843 -0.0535
0.4596 15.9323 -2.1401 0.7217 -0.6841 -0.1056

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            29410
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.876
_diffrn_reflns_theta_min         3.891
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -116.00 -17.00   1.00    1.00    --  -41.68 -38.00 150.00   99
  2  ω      6.00  83.00   1.00    1.00    --   41.68 -99.00-180.00   77
  3  ω    -21.00  74.00   1.00    1.00    --   41.68 -77.00   0.00   95
  4  ω     34.00 135.00   1.00    1.00    --  106.01 -61.00-120.00  101
  5  ω     23.00 107.00   1.00    1.00    --  106.01 -94.00 -90.00   84
  6  ω     30.00 134.00   1.00    1.00    --  106.01 -30.00 -30.00  104
  7  ω     97.00 178.00   1.00    1.00    --  106.01 125.00  90.00   81
  8  ω     30.00 134.00   1.00    1.00    --  106.01 -30.00 150.00  104
  9  ω    103.00 178.00   1.00    1.00    --  106.01  77.00  90.00   75
 10  ω   -115.00 -14.00   1.00    1.00    --  -41.68 -57.00  60.00  101
 11  ω     14.00 115.00   1.00    1.00    --   41.68  57.00 -90.00  101
 12  ω     14.00 115.00   1.00    1.00    --   41.68  57.00 -30.00  101
 13  ω     78.00 178.00   1.00    1.00    --  106.01  30.00-180.00  100
 14  ω     33.00 112.00   1.00    1.00    --  106.01-125.00-180.00   79
 15  ω     78.00 178.00   1.00    1.00    --  106.01  30.00  60.00  100
 16  ω     77.00 136.00   1.00    1.00    --  106.01  61.00-120.00   59
 17  ω     78.00 178.00   1.00    1.00    --  106.01  30.00 -30.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0639499000
_diffrn_orient_matrix_UB_12      0.0337309000
_diffrn_orient_matrix_UB_13      -0.0723723000
_diffrn_orient_matrix_UB_21      0.0916777000
_diffrn_orient_matrix_UB_22      -0.0464324000
_diffrn_orient_matrix_UB_23      -0.0063132000
_diffrn_orient_matrix_UB_31      -0.1118935000
_diffrn_orient_matrix_UB_32      -0.0187782000
_diffrn_orient_matrix_UB_33      -0.1145030000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.852
_reflns_Friedel_fraction_full    0.928
_reflns_Friedel_fraction_max     0.879
_reflns_number_gt                10789
_reflns_number_total             11394
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.173
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.076
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.409(16)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     648
_refine_ls_number_reflns         11394
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0348
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0567P)²+0.2017P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0873
_refine_ls_wR_factor_ref         0.0897
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.591(16)
 0.409(16)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Ternary CH refined with riding coordinates:
 C10(H10), C13(H13), C22(H22), C25(H25), C37(H37), C40(H40), C49(H49), C52(H52)
3.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C29(H29A,H29B), C30(H30A,H30B), C55(H55A,H55B),
 C56(H56A,H56B)
3.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C18(H18), C19(H19), C20(H20), C33(H33), C34(H34),
 C35(H35), C45(H45), C46(H46), C47(H47)
3.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C),
 C42(H42A,H42B,H42C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C53(H53A,H53B,
 H53C), C54(H54A,H54B,H54C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
Se1 Se 0.33586(5) 0.52302(2) 0.35741(4) 0.01653(11) Uani 1 1 d . . . . .
Se2 Se 0.67405(5) 0.47127(2) 0.69601(4) 0.01658(11) Uani 1 1 d . . . . .
Cu1 Cu 0.50590(8) 0.49744(3) 0.52630(6) 0.01752(14) Uani 1 1 d . . . . .
N1 N 0.2527(4) 0.62389(16) 0.2726(3) 0.0135(8) Uani 1 1 d . . . . .
N2 N 0.3899(4) 0.62705(16) 0.4576(3) 0.0145(8) Uani 1 1 d . . . . .
N3 N 0.7550(4) 0.36917(16) 0.7730(3) 0.0150(8) Uani 1 1 d . . . . .
N4 N 0.6186(4) 0.36856(15) 0.5885(3) 0.0119(7) Uani 1 1 d . . . . .
C1 C 0.3272(5) 0.59597(19) 0.3655(4) 0.0143(9) Uani 1 1 d . . . . .
C2 C 0.3433(5) 0.68190(19) 0.4292(4) 0.0184(10) Uani 1 1 d . . . . .
H2A H 0.422145 0.706391 0.451460 0.022 Uiso 1 1 calc R . . . .
H2B H 0.279968 0.692421 0.469742 0.022 Uiso 1 1 calc R . . . .
C3 C 0.2697(5) 0.68033(19) 0.2960(4) 0.0176(10) Uani 1 1 d . . . . .
H3A H 0.179828 0.698384 0.272280 0.021 Uiso 1 1 calc R . . . .
H3B H 0.326142 0.696502 0.254477 0.021 Uiso 1 1 calc R . . . .
C4 C 0.1793(5) 0.60315(19) 0.1578(4) 0.0161(10) Uani 1 1 d . . . . .
C5 C 0.2486(5) 0.5941(2) 0.0804(4) 0.0187(10) Uani 1 1 d . . . . .
C6 C 0.1747(6) 0.5730(2) -0.0291(4) 0.0232(11) Uani 1 1 d . . . . .
H6 H 0.219586 0.566590 -0.083632 0.028 Uiso 1 1 calc R . . . .
C7 C 0.0361(6) 0.5610(2) -0.0603(5) 0.0252(11) Uani 1 1 d . . . . .
H7 H -0.012615 0.545982 -0.135073 0.030 Uiso 1 1 calc R . . . .
C8 C -0.0312(5) 0.5711(2) 0.0178(5) 0.0219(11) Uani 1 1 d . . . . .
H8 H -0.126062 0.563051 -0.004419 0.026 Uiso 1 1 calc R . . . .
C9 C 0.0385(5) 0.5928(2) 0.1283(4) 0.0182(10) Uani 1 1 d . . . . .
C10 C -0.0380(5) 0.6047(2) 0.2114(5) 0.0200(10) Uani 1 1 d . . . . .
H10 H 0.026566 0.623815 0.280915 0.024 Uiso 1 1 calc R . . . .
C11 C -0.1621(6) 0.6403(2) 0.1533(5) 0.0261(11) Uani 1 1 d . . . . .
H11A H -0.130981 0.673536 0.130711 0.039 Uiso 1 1 calc GR . . . .
H11B H -0.208977 0.647210 0.208897 0.039 Uiso 1 1 calc GR . . . .
H11C H -0.225629 0.623064 0.083017 0.039 Uiso 1 1 calc GR . . . .
C12 C -0.0814(6) 0.5543(2) 0.2563(5) 0.0297(12) Uani 1 1 d . . . . .
H12A H -0.141771 0.534048 0.189498 0.045 Uiso 1 1 calc GR . . . .
H12B H -0.130562 0.563083 0.309300 0.045 Uiso 1 1 calc GR . . . .
H12C H 0.000231 0.533547 0.298945 0.045 Uiso 1 1 calc GR . . . .
C13 C 0.4013(5) 0.6069(2) 0.1126(5) 0.0213(11) Uani 1 1 d . . . . .
H13 H 0.437080 0.619338 0.196050 0.026 Uiso 1 1 calc R . . . .
C14 C 0.4839(6) 0.5585(2) 0.1046(5) 0.0276(12) Uani 1 1 d . . . . .
H14A H 0.473073 0.531261 0.157414 0.041 Uiso 1 1 calc GR . . . .
H14B H 0.581135 0.567900 0.127607 0.041 Uiso 1 1 calc GR . . . .
H14C H 0.450454 0.545396 0.023509 0.041 Uiso 1 1 calc GR . . . .
C15 C 0.4187(6) 0.6516(2) 0.0344(5) 0.0266(12) Uani 1 1 d . . . . .
H15A H 0.384990 0.640242 -0.047972 0.040 Uiso 1 1 calc GR . . . .
H15B H 0.516016 0.660973 0.058368 0.040 Uiso 1 1 calc GR . . . .
H15C H 0.366037 0.682200 0.042971 0.040 Uiso 1 1 calc GR . . . .
C16 C 0.4547(5) 0.61120(17) 0.5784(4) 0.0134(9) Uani 1 1 d . . . . .
C17 C 0.3730(5) 0.59369(19) 0.6410(4) 0.0160(10) Uani 1 1 d . . . . .
C18 C 0.4400(5) 0.5785(2) 0.7569(4) 0.0195(10) Uani 1 1 d . . . . .
H18 H 0.388141 0.564664 0.800614 0.023 Uiso 1 1 calc R . . . .
C19 C 0.5821(5) 0.58321(19) 0.8104(4) 0.0200(10) Uani 1 1 d . . . . .
H19 H 0.626017 0.572722 0.889967 0.024 Uiso 1 1 calc R . . . .
C20 C 0.6590(5) 0.6030(2) 0.7482(4) 0.0187(10) Uani 1 1 d . . . . .
H20 H 0.755358 0.606985 0.786528 0.022 Uiso 1 1 calc R . . . .
C21 C 0.5981(5) 0.61734(19) 0.6296(4) 0.0161(10) Uani 1 1 d . . . . .
C22 C 0.6825(5) 0.6405(2) 0.5614(5) 0.0199(10) Uani 1 1 d . . . . .
H22 H 0.619705 0.661660 0.494808 0.024 Uiso 1 1 calc R . . . .
C23 C 0.7432(7) 0.5965(2) 0.5095(6) 0.0357(15) Uani 1 1 d . . . . .
H23A H 0.802639 0.574398 0.573250 0.054 Uiso 1 1 calc GR . . . .
H23B H 0.797088 0.611655 0.465709 0.054 Uiso 1 1 calc GR . . . .
H23C H 0.668668 0.575147 0.456266 0.054 Uiso 1 1 calc GR . . . .
C24 C 0.7962(7) 0.6762(2) 0.6372(6) 0.0350(14) Uani 1 1 d . . . . .
H24A H 0.757054 0.702736 0.674558 0.052 Uiso 1 1 calc GR . . . .
H24B H 0.840251 0.693551 0.587918 0.052 Uiso 1 1 calc GR . . . .
H24C H 0.864421 0.655455 0.698078 0.052 Uiso 1 1 calc GR . . . .
C25 C 0.2176(5) 0.5940(2) 0.5893(5) 0.0203(10) Uani 1 1 d . . . . .
H25 H 0.189511 0.600057 0.502633 0.024 Uiso 1 1 calc R . . . .
C26 C 0.1621(6) 0.6396(2) 0.6418(5) 0.0279(12) Uani 1 1 d . . . . .
H26A H 0.185689 0.633939 0.726485 0.042 Uiso 1 1 calc GR . . . .
H26B H 0.062046 0.641459 0.603592 0.042 Uiso 1 1 calc GR . . . .
H26C H 0.203113 0.672523 0.628892 0.042 Uiso 1 1 calc GR . . . .
C27 C 0.1548(6) 0.5424(2) 0.6077(5) 0.0297(12) Uani 1 1 d . . . . .
H27A H 0.171754 0.537619 0.691691 0.044 Uiso 1 1 calc GR . . . .
H27B H 0.196571 0.513468 0.579324 0.044 Uiso 1 1 calc GR . . . .
H27C H 0.055631 0.542965 0.563878 0.044 Uiso 1 1 calc GR . . . .
C28 C 0.6819(4) 0.39862(18) 0.6827(4) 0.0125(9) Uani 1 1 d . . . . .
C29 C 0.7377(5) 0.31274(18) 0.7462(4) 0.0166(9) Uani 1 1 d . . . . .
H29A H 0.681559 0.295732 0.786925 0.020 Uiso 1 1 calc R . . . .
H29B H 0.827412 0.294678 0.768031 0.020 Uiso 1 1 calc R . . . .
C30 C 0.6626(5) 0.31342(18) 0.6121(4) 0.0162(10) Uani 1 1 d . . . . .
H30A H 0.725050 0.303412 0.570334 0.019 Uiso 1 1 calc R . . . .
H30B H 0.582746 0.289436 0.588362 0.019 Uiso 1 1 calc R . . . .
C31 C 0.5544(5) 0.38596(18) 0.4693(4) 0.0144(9) Uani 1 1 d . . . . .
C32 C 0.4110(5) 0.37996(19) 0.4157(4) 0.0162(9) Uani 1 1 d . . . . .
C33 C 0.3506(5) 0.3947(2) 0.2984(4) 0.0195(10) Uani 1 1 d . . . . .
H33 H 0.254159 0.391247 0.259845 0.023 Uiso 1 1 calc R . . . .
C34 C 0.4299(5) 0.4142(2) 0.2373(4) 0.0203(10) Uani 1 1 d . . . . .
H34 H 0.386815 0.424968 0.157752 0.024 Uiso 1 1 calc R . . . .
C35 C 0.5711(5) 0.4183(2) 0.2904(4) 0.0193(10) Uani 1 1 d . . . . .
H35 H 0.623801 0.431361 0.246662 0.023 Uiso 1 1 calc R . . . .
C36 C 0.6368(5) 0.40350(19) 0.4075(4) 0.0155(9) Uani 1 1 d . . . . .
C37 C 0.7930(5) 0.4037(2) 0.4605(5) 0.0210(10) Uani 1 1 d . . . . .
H37 H 0.820549 0.395610 0.546381 0.025 Uiso 1 1 calc R . . . .
C38 C 0.8526(6) 0.4567(2) 0.4482(6) 0.0327(13) Uani 1 1 d . . . . .
H38A H 0.828428 0.465081 0.364531 0.049 Uiso 1 1 calc GR . . . .
H38B H 0.952788 0.455634 0.486114 0.049 Uiso 1 1 calc GR . . . .
H38C H 0.815168 0.483610 0.485877 0.049 Uiso 1 1 calc GR . . . .
C39 C 0.8521(6) 0.3606(2) 0.4035(5) 0.0261(12) Uani 1 1 d . . . . .
H39A H 0.816572 0.326368 0.415850 0.039 Uiso 1 1 calc GR . . . .
H39B H 0.952531 0.360567 0.439415 0.039 Uiso 1 1 calc GR . . . .
H39C H 0.824908 0.367328 0.318872 0.039 Uiso 1 1 calc GR . . . .
C40 C 0.3247(5) 0.3578(2) 0.4827(4) 0.0178(10) Uani 1 1 d . . . . .
H40 H 0.386077 0.335095 0.547039 0.021 Uiso 1 1 calc R . . . .
C41 C 0.2682(6) 0.4005(2) 0.5405(6) 0.0331(14) Uani 1 1 d . . . . .
H41A H 0.344171 0.421972 0.591226 0.050 Uiso 1 1 calc GR . . . .
H41B H 0.219930 0.384346 0.587934 0.050 Uiso 1 1 calc GR . . . .
H41C H 0.204332 0.422584 0.479549 0.050 Uiso 1 1 calc GR . . . .
C42 C 0.2085(6) 0.3233(2) 0.4048(5) 0.0295(12) Uani 1 1 d . . . . .
H42A H 0.139616 0.345170 0.347179 0.044 Uiso 1 1 calc GR . . . .
H42B H 0.165793 0.304738 0.453609 0.044 Uiso 1 1 calc GR . . . .
H42C H 0.245326 0.297747 0.363470 0.044 Uiso 1 1 calc GR . . . .
C43 C 0.8287(5) 0.38814(18) 0.8897(4) 0.0145(9) Uani 1 1 d . . . . .
C44 C 0.7567(5) 0.3966(2) 0.9664(4) 0.0173(10) Uani 1 1 d . . . . .
C45 C 0.8324(5) 0.4166(2) 1.0779(4) 0.0222(11) Uani 1 1 d . . . . .
H45 H 0.787443 0.422896 1.132285 0.027 Uiso 1 1 calc R . . . .
C46 C 0.9703(6) 0.4272(2) 1.1106(4) 0.0242(11) Uani 1 1 d . . . . .
H46 H 1.019006 0.441107 1.186620 0.029 Uiso 1 1 calc R . . . .
C47 C 1.0388(5) 0.4179(2) 1.0333(4) 0.0219(11) Uani 1 1 d . . . . .
H47 H 1.134019 0.425486 1.056814 0.026 Uiso 1 1 calc R . . . .
C48 C 0.9696(5) 0.3974(2) 0.9212(4) 0.0179(10) Uani 1 1 d . . . . .
C49 C 1.0468(5) 0.3861(2) 0.8386(5) 0.0221(11) Uani 1 1 d . . . . .
H49 H 0.980932 0.369141 0.766445 0.027 Uiso 1 1 calc R . . . .
C50 C 1.1638(6) 0.3477(2) 0.8943(5) 0.0316(13) Uani 1 1 d . . . . .
H50A H 1.229282 0.363024 0.966273 0.047 Uiso 1 1 calc GR . . . .
H50B H 1.210426 0.340193 0.838807 0.047 Uiso 1 1 calc GR . . . .
H50C H 1.126818 0.315059 0.913744 0.047 Uiso 1 1 calc GR . . . .
C51 C 1.0971(6) 0.4366(2) 0.8005(6) 0.0326(13) Uani 1 1 d . . . . .
H51A H 1.019365 0.460507 0.766329 0.049 Uiso 1 1 calc GR . . . .
H51B H 1.138739 0.428608 0.741738 0.049 Uiso 1 1 calc GR . . . .
H51C H 1.165501 0.453274 0.869050 0.049 Uiso 1 1 calc GR . . . .
C52 C 0.6052(5) 0.3845(2) 0.9327(5) 0.0241(11) Uani 1 1 d . . . . .
H52 H 0.569884 0.373790 0.847983 0.029 Uiso 1 1 calc R . . . .
C53 C 0.5233(6) 0.4326(2) 0.9445(5) 0.0291(12) Uani 1 1 d . . . . .
H53A H 0.553571 0.443261 1.027274 0.044 Uiso 1 1 calc GR . . . .
H53B H 0.425343 0.423862 0.916701 0.044 Uiso 1 1 calc GR . . . .
H53C H 0.538642 0.461326 0.897182 0.044 Uiso 1 1 calc GR . . . .
C54 C 0.5821(6) 0.3385(3) 1.0045(5) 0.0320(13) Uani 1 1 d . . . . .
H54A H 0.631891 0.307661 0.992618 0.048 Uiso 1 1 calc GR . . . .
H54B H 0.483828 0.330512 0.978634 0.048 Uiso 1 1 calc GR . . . .
H54C H 0.615980 0.347812 1.088153 0.048 Uiso 1 1 calc GR . . . .
Cu2 Cu 0.80071(7) 0.74648(3) 0.33536(8) 0.02576(19) Uani 1 1 d . . . . .
Cl1 Cl 1.01421(12) 0.75095(7) 0.37414(15) 0.0382(4) Uani 1 1 d . . . . .
Cl2 Cl 0.58743(12) 0.74176(6) 0.29812(14) 0.0346(3) Uani 1 1 d . . . . .
Cl3 Cl 0.89042(16) 0.25758(7) 0.20924(14) 0.0427(4) Uani 1 1 d . . . . .
Cl4 Cl 0.94720(18) 0.22417(7) 0.00193(15) 0.0463(4) Uani 1 1 d . . . . .
C55 C 0.9737(7) 0.2729(3) 0.1094(6) 0.0361(13) Uani 1 1 d . . . . .
H55A H 0.938485 0.306769 0.070665 0.043 Uiso 1 1 calc R . . . .
H55B H 1.073446 0.276861 0.153230 0.043 Uiso 1 1 calc R . . . .
Cl5 Cl 0.4605(2) 0.76805(7) 0.69304(14) 0.0483(4) Uani 1 1 d . . . . .
Cl6 Cl 0.67094(18) 0.73381(7) 0.91012(16) 0.0524(4) Uani 1 1 d . . . . .
C56 C 0.5020(6) 0.7259(2) 0.8143(5) 0.0345(13) Uani 1 1 d . . . . .
H56A H 0.438976 0.732641 0.857444 0.041 Uiso 1 1 calc R . . . .
H56B H 0.488356 0.689214 0.786059 0.041 Uiso 1 1 calc R . . . .


_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
Se1 Cu1 2.2796(9) . ?
Se1 C1 1.868(5) . ?
Se2 Cu1 2.2812(8) . ?
Se2 C28 1.865(5) . ?
N1 C1 1.328(6) . ?
N1 C3 1.467(6) . ?
N1 C4 1.434(6) . ?
N2 C1 1.338(6) . ?
N2 C2 1.481(6) . ?
N2 C16 1.438(6) . ?
N3 C28 1.325(6) . ?
N3 C29 1.473(6) . ?
N3 C43 1.437(6) . ?
N4 C28 1.341(6) . ?
N4 C30 1.476(6) . ?
N4 C31 1.434(6) . ?
C2 C3 1.527(7) . ?
C4 C5 1.393(6) . ?
C4 C9 1.405(7) . ?
C5 C6 1.388(8) . ?
C5 C13 1.532(7) . ?
C6 C7 1.391(8) . ?
C7 C8 1.389(7) . ?
C8 C9 1.395(7) . ?
C9 C10 1.522(6) . ?
C10 C11 1.533(7) . ?
C10 C12 1.526(7) . ?
C13 C14 1.526(7) . ?
C13 C15 1.537(7) . ?
C16 C17 1.401(6) . ?
C16 C21 1.408(7) . ?
C17 C18 1.386(7) . ?
C17 C25 1.515(7) . ?
C18 C19 1.395(7) . ?
C19 C20 1.377(7) . ?
C20 C21 1.402(7) . ?
C21 C22 1.525(7) . ?
C22 C23 1.529(7) . ?
C22 C24 1.519(8) . ?
C25 C26 1.535(7) . ?
C25 C27 1.521(7) . ?
C29 C30 1.537(7) . ?
C31 C32 1.410(7) . ?
C31 C36 1.399(6) . ?
C32 C33 1.390(7) . ?
C32 C40 1.520(6) . ?
C33 C34 1.385(7) . ?
C34 C35 1.385(7) . ?
C35 C36 1.394(7) . ?
C36 C37 1.522(7) . ?
C37 C38 1.519(7) . ?
C37 C39 1.540(7) . ?
C40 C41 1.522(7) . ?
C40 C42 1.524(7) . ?
C43 C44 1.404(6) . ?
C43 C48 1.399(7) . ?
C44 C45 1.399(7) . ?
C44 C52 1.515(7) . ?
C45 C46 1.375(8) . ?
C46 C47 1.387(7) . ?
C47 C48 1.396(7) . ?
C48 C49 1.520(7) . ?
C49 C50 1.523(7) . ?
C49 C51 1.524(8) . ?
C52 C53 1.529(7) . ?
C52 C54 1.532(8) . ?
Cu2 Cl1 2.1063(13) . ?
Cu2 Cl2 2.1073(13) . ?
Cl3 C55 1.767(6) . ?
Cl4 C55 1.753(6) . ?
Cl5 C56 1.749(6) . ?
Cl6 C56 1.743(6) . ?

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
C1 Se1 Cu1 105.93(15) . . ?
C28 Se2 Cu1 104.82(14) . . ?
Se1 Cu1 Se2 179.27(5) . . ?
C1 N1 C3 111.6(4) . . ?
C1 N1 C4 125.4(4) . . ?
C4 N1 C3 122.5(4) . . ?
C1 N2 C2 110.1(4) . . ?
C1 N2 C16 126.9(4) . . ?
C16 N2 C2 120.0(4) . . ?
C28 N3 C29 112.5(4) . . ?
C28 N3 C43 125.1(4) . . ?
C43 N3 C29 121.9(4) . . ?
C28 N4 C30 110.7(4) . . ?
C28 N4 C31 126.7(4) . . ?
C31 N4 C30 119.6(4) . . ?
N1 C1 Se1 121.0(4) . . ?
N1 C1 N2 111.0(4) . . ?
N2 C1 Se1 128.1(4) . . ?
N2 C2 C3 102.8(4) . . ?
N1 C3 C2 102.2(4) . . ?
C5 C4 N1 119.5(5) . . ?
C5 C4 C9 122.7(5) . . ?
C9 C4 N1 117.7(4) . . ?
C4 C5 C13 122.1(5) . . ?
C6 C5 C4 117.9(5) . . ?
C6 C5 C13 120.0(4) . . ?
C5 C6 C7 121.0(5) . . ?
C8 C7 C6 120.0(5) . . ?
C7 C8 C9 121.0(5) . . ?
C4 C9 C10 122.5(4) . . ?
C8 C9 C4 117.3(4) . . ?
C8 C9 C10 120.1(4) . . ?
C9 C10 C11 111.5(4) . . ?
C9 C10 C12 111.1(4) . . ?
C12 C10 C11 110.8(4) . . ?
C5 C13 C15 109.8(4) . . ?
C14 C13 C5 111.7(4) . . ?
C14 C13 C15 111.6(4) . . ?
C17 C16 N2 119.2(4) . . ?
C17 C16 C21 123.2(4) . . ?
C21 C16 N2 117.4(4) . . ?
C16 C17 C25 122.6(4) . . ?
C18 C17 C16 117.2(5) . . ?
C18 C17 C25 120.1(4) . . ?
C17 C18 C19 121.2(5) . . ?
C20 C19 C18 120.2(5) . . ?
C19 C20 C21 121.4(5) . . ?
C16 C21 C22 121.9(4) . . ?
C20 C21 C16 116.6(4) . . ?
C20 C21 C22 121.5(4) . . ?
C21 C22 C23 110.0(4) . . ?
C24 C22 C21 112.2(4) . . ?
C24 C22 C23 110.1(5) . . ?
C17 C25 C26 109.6(4) . . ?
C17 C25 C27 112.7(4) . . ?
C27 C25 C26 110.5(4) . . ?
N3 C28 Se2 121.5(3) . . ?
N3 C28 N4 110.3(4) . . ?
N4 C28 Se2 128.2(3) . . ?
N3 C29 C30 101.5(4) . . ?
N4 C30 C29 102.9(4) . . ?
C32 C31 N4 118.1(4) . . ?
C36 C31 N4 119.1(4) . . ?
C36 C31 C32 122.6(4) . . ?
C31 C32 C40 121.6(4) . . ?
C33 C32 C31 117.6(4) . . ?
C33 C32 C40 120.8(4) . . ?
C34 C33 C32 120.6(5) . . ?
C35 C34 C33 120.9(5) . . ?
C34 C35 C36 120.8(4) . . ?
C31 C36 C37 122.7(4) . . ?
C35 C36 C31 117.5(4) . . ?
C35 C36 C37 119.7(4) . . ?
C36 C37 C39 110.2(4) . . ?
C38 C37 C36 111.9(5) . . ?
C38 C37 C39 110.4(4) . . ?
C32 C40 C41 112.2(4) . . ?
C32 C40 C42 111.9(4) . . ?
C41 C40 C42 110.4(4) . . ?
C44 C43 N3 118.9(4) . . ?
C48 C43 N3 117.9(4) . . ?
C48 C43 C44 123.2(4) . . ?
C43 C44 C52 122.6(4) . . ?
C45 C44 C43 116.6(5) . . ?
C45 C44 C52 120.8(4) . . ?
C46 C45 C44 121.7(5) . . ?
C45 C46 C47 120.3(5) . . ?
C46 C47 C48 120.9(5) . . ?
C43 C48 C49 122.4(4) . . ?
C47 C48 C43 117.3(4) . . ?
C47 C48 C49 120.3(5) . . ?
C48 C49 C50 110.9(4) . . ?
C48 C49 C51 111.1(4) . . ?
C50 C49 C51 111.9(5) . . ?
C44 C52 C53 111.9(5) . . ?
C44 C52 C54 111.2(4) . . ?
C53 C52 C54 110.8(4) . . ?
Cl1 Cu2 Cl2 179.48(9) . . ?
Cl4 C55 Cl3 111.6(3) . . ?
Cl6 C56 Cl5 112.4(3) . . ?

_olex2_date_sample_data_collection 2019-12-02
_olex2_exptl_crystal_mounting_method 'mounted on a LithoLoop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.229
_oxdiff_exptl_absorpt_empirical_full_min 0.808
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.591(16)
2 0.409(16)

####################################################################### 
# 
# 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_ms046
_database_code_depnum_ccdc_archive 'CCDC 1997598'
loop_
_audit_author_name
_audit_author_address
'Marina Saab'
;Ghent University
Belgium
;
_audit_update_record             
;
2020-04-17 deposited with the CCDC.	2020-08-11 downloaded from the CCDC.
;
_audit_creation_date             2019-12-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H52 Ag2 Cl2 N4 Se2'
_chemical_formula_sum            'C42 H52 Ag2 Cl2 N4 Se2'
_chemical_formula_weight         1057.44
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C21 H38 Ag Cl N2 Se'
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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.7146(6)
_cell_length_b                   11.1573(7)
_cell_length_c                   11.6057(7)
_cell_angle_alpha                62.337(6)
_cell_angle_beta                 74.688(5)
_cell_angle_gamma                66.627(6)
_cell_volume                     1017.76(13)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    12987
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      29.5260
_cell_measurement_theta_min      3.4870
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.917
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.693
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'rect. Prism'
_exptl_crystal_F_000             528
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 11 12 0.0659
-3 -9 -16 0.0110
10 6 -6 0.1116
-7 4 -10 0.0672
9 -4 6 0.0561
13 5 9 0.0323
-10 -12 0 0.0377

_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.199
_exptl_crystal_size_mid          0.148
_exptl_crystal_size_min          0.101
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-2.4384 11.1198 11.8810 0.2318 0.9685 0.0905
-2.7249 -9.4382 -16.0182 -0.2078 -0.8657 0.4553
9.9987 6.0001 -5.9992 -0.9892 -0.1604 -0.0085
-6.6701 3.6800 -9.7817 -0.2157 0.0750 0.9736
9.2427 -3.9148 6.1938 -0.0622 -0.2646 -0.9623
12.8406 5.3111 8.7998 -0.4703 0.1673 -0.8665
-9.5085 -12.2481 0.2128 0.9423 -0.3330 -0.0344

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.896
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            22497
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.896
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.687
_diffrn_reflns_theta_min         2.519
_diffrn_ambient_temperature      100(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.896
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  30.00   1.00    7.00    --  -11.11 -99.00 -30.00   50
  2  ω    -70.00 -27.00   1.00    7.00    --  -11.11 129.00-156.36   43
  3  ω    -65.00 -20.00   1.00    7.00    --  -11.11 121.00  64.64   45
  4  ω    -83.00 -36.00   1.00    7.00    --  -11.11 150.00-114.03   47
  5  ω    -91.00  30.00   1.00    7.00    --  -11.11 -19.00 120.00  121
  6  ω    -52.00  69.00   1.00    7.00    --  -11.11  19.00 150.00  121
  7  ω    -20.00  51.00   1.00    7.00    --   10.40 -99.00 -60.00   71
  8  ω    -70.00 -27.00   1.00    7.00    --  -11.11 129.00 -30.96   43
  9  ω    -20.00  30.00   1.00    7.00    --  -11.11 -99.00-120.00   50
 10  ω    -36.00  63.00   1.00    7.00    --  -11.11  38.00-150.00   99
 11  ω    -85.00  13.00   1.00    7.00    --  -11.11 -38.00  30.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0511209000
_diffrn_orient_matrix_UB_12      -0.0364981000
_diffrn_orient_matrix_UB_13      0.0431767000
_diffrn_orient_matrix_UB_21      -0.0277237000
_diffrn_orient_matrix_UB_22      0.0492269000
_diffrn_orient_matrix_UB_23      0.0297579000
_diffrn_orient_matrix_UB_31      -0.0548316000
_diffrn_orient_matrix_UB_32      0.0445872000
_diffrn_orient_matrix_UB_33      -0.0453678000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4630
_reflns_number_total             5176
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.647
_refine_diff_density_min         -0.945
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         5176
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0263
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0228P)²+1.0554P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0571
_refine_ls_wR_factor_ref         0.0601
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C2(H2A,H2B)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C15(H15), C17(H17)
2.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C12(H12A,H12B,H12C), C11(H11A,H11B,H11C), C19(H19A,H19B,
 H19C), C21(H21A,H21B,H21C), C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Ag1 Ag 0.34468(2) 0.56425(2) 0.57202(2) 0.01997(6) Uani 1 1 d . . . . .
Se1 Se 0.55663(2) 0.31862(2) 0.68373(2) 0.01391(6) Uani 1 1 d . . . . .
Cl1 Cl 0.08393(6) 0.64391(6) 0.66255(5) 0.02110(12) Uani 1 1 d . . . . .
N2 N 0.6907(2) 0.47997(19) 0.72950(17) 0.0137(4) Uani 1 1 d . . . . .
N1 N 0.7738(2) 0.24815(19) 0.84187(17) 0.0149(4) Uani 1 1 d . . . . .
C5 C 0.4529(2) 0.6783(2) 0.6970(2) 0.0141(4) Uani 1 1 d . . . . .
C4 C 0.5993(2) 0.6190(2) 0.6488(2) 0.0132(4) Uani 1 1 d . . . . .
C9 C 0.6618(2) 0.6917(2) 0.5240(2) 0.0132(4) Uani 1 1 d . . . . .
C10 C 0.8219(2) 0.6289(2) 0.4758(2) 0.0182(4) Uani 1 1 d . . . . .
H10A H 0.890367 0.644845 0.511889 0.027 Uiso 1 1 calc GR . . . .
H10B H 0.834765 0.674827 0.380097 0.027 Uiso 1 1 calc GR . . . .
H10C H 0.844880 0.526031 0.503936 0.027 Uiso 1 1 calc GR . . . .
C1 C 0.6798(2) 0.3552(2) 0.75447(19) 0.0128(4) Uani 1 1 d . . . . .
C7 C 0.4232(2) 0.8865(2) 0.4883(2) 0.0157(4) Uani 1 1 d . . . . .
C6 C 0.3664(2) 0.8120(2) 0.6146(2) 0.0157(4) Uani 1 1 d . . . . .
H6 H 0.266058 0.853303 0.645388 0.019 Uiso 1 1 calc R . . . .
C8 C 0.5709(2) 0.8257(2) 0.4461(2) 0.0147(4) Uani 1 1 d . . . . .
H8 H 0.611680 0.876966 0.361428 0.018 Uiso 1 1 calc R . . . .
C12 C 0.3885(3) 0.6029(2) 0.8340(2) 0.0188(4) Uani 1 1 d . . . . .
H12A H 0.417269 0.500967 0.854279 0.028 Uiso 1 1 calc GR . . . .
H12B H 0.278435 0.644044 0.840405 0.028 Uiso 1 1 calc GR . . . .
H12C H 0.428057 0.614617 0.896210 0.028 Uiso 1 1 calc GR . . . .
C3 C 0.7947(3) 0.4626(2) 0.8137(2) 0.0178(4) Uani 1 1 d . . . . .
H3A H 0.738876 0.498775 0.881921 0.021 Uiso 1 1 calc R . . . .
H3B H 0.869479 0.512510 0.761515 0.021 Uiso 1 1 calc R . . . .
C13 C 0.7949(2) 0.0993(2) 0.8842(2) 0.0142(4) Uani 1 1 d . . . . .
C14 C 0.7091(2) 0.0341(2) 0.9967(2) 0.0161(4) Uani 1 1 d . . . . .
C15 C 0.7251(2) -0.1079(2) 1.0325(2) 0.0177(4) Uani 1 1 d . . . . .
H15 H 0.667776 -0.154224 1.108660 0.021 Uiso 1 1 calc R . . . .
C11 C 0.3251(3) 1.0264(2) 0.3982(2) 0.0209(5) Uani 1 1 d . . . . .
H11A H 0.298339 1.011821 0.331047 0.031 Uiso 1 1 calc GR . . . .
H11B H 0.379985 1.095721 0.356447 0.031 Uiso 1 1 calc GR . . . .
H11C H 0.233139 1.062614 0.448622 0.031 Uiso 1 1 calc GR . . . .
C2 C 0.8702(3) 0.3004(2) 0.8737(2) 0.0186(5) Uani 1 1 d . . . . .
H2A H 0.974973 0.272658 0.833821 0.022 Uiso 1 1 calc R . . . .
H2B H 0.870774 0.263423 0.969450 0.022 Uiso 1 1 calc R . . . .
C18 C 0.8953(2) 0.0260(2) 0.8099(2) 0.0163(4) Uani 1 1 d . . . . .
C17 C 0.9072(2) -0.1157(2) 0.8493(2) 0.0170(4) Uani 1 1 d . . . . .
H17 H 0.974735 -0.167104 0.799569 0.020 Uiso 1 1 calc R . . . .
C19 C 0.9850(3) 0.0979(3) 0.6869(2) 0.0252(5) Uani 1 1 d . . . . .
H19A H 0.924484 0.197595 0.641881 0.038 Uiso 1 1 calc GR . . . .
H19B H 1.011744 0.048052 0.629382 0.038 Uiso 1 1 calc GR . . . .
H19C H 1.077102 0.094583 0.709573 0.038 Uiso 1 1 calc GR . . . .
C16 C 0.8224(2) -0.1839(2) 0.9600(2) 0.0181(4) Uani 1 1 d . . . . .
C21 C 0.5995(3) 0.1149(3) 1.0749(2) 0.0233(5) Uani 1 1 d . . . . .
H21A H 0.654493 0.123093 1.129131 0.035 Uiso 1 1 calc GR . . . .
H21B H 0.528239 0.063641 1.131129 0.035 Uiso 1 1 calc GR . . . .
H21C H 0.544263 0.210513 1.015460 0.035 Uiso 1 1 calc GR . . . .
C20 C 0.8341(3) -0.3360(3) 0.9978(3) 0.0270(5) Uani 1 1 d . . . . .
H20A H 0.862059 -0.394412 1.087473 0.040 Uiso 1 1 calc GR . . . .
H20B H 0.911192 -0.373348 0.938127 0.040 Uiso 1 1 calc GR . . . .
H20C H 0.736748 -0.339267 0.992463 0.040 Uiso 1 1 calc GR . . . .


_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
Ag1 Ag1 3.1756(4) 2_666 ?
Ag1 Se1 2.6579(4) . ?
Ag1 Se1 2.7067(3) 2_666 ?
Ag1 Cl1 2.4465(6) . ?
Se1 C1 1.868(2) . ?
N2 C4 1.438(3) . ?
N2 C1 1.326(3) . ?
N2 C3 1.484(3) . ?
N1 C1 1.337(3) . ?
N1 C13 1.438(3) . ?
N1 C2 1.473(3) . ?
C5 C4 1.396(3) . ?
C5 C6 1.397(3) . ?
C5 C12 1.509(3) . ?
C4 C9 1.400(3) . ?
C9 C10 1.504(3) . ?
C9 C8 1.397(3) . ?
C7 C6 1.396(3) . ?
C7 C8 1.387(3) . ?
C7 C11 1.506(3) . ?
C3 C2 1.531(3) . ?
C13 C14 1.398(3) . ?
C13 C18 1.393(3) . ?
C14 C15 1.391(3) . ?
C14 C21 1.503(3) . ?
C15 C16 1.388(3) . ?
C18 C17 1.390(3) . ?
C18 C19 1.508(3) . ?
C17 C16 1.392(3) . ?
C16 C20 1.505(3) . ?

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
Se1 Ag1 Ag1 54.417(9) . 2_666 ?
Se1 Ag1 Ag1 52.997(9) 2_666 2_666 ?
Se1 Ag1 Se1 107.414(11) . 2_666 ?
Cl1 Ag1 Ag1 168.144(16) . 2_666 ?
Cl1 Ag1 Se1 123.933(16) . 2_666 ?
Cl1 Ag1 Se1 126.929(17) . . ?
Ag1 Se1 Ag1 72.586(11) . 2_666 ?
C1 Se1 Ag1 98.82(6) . 2_666 ?
C1 Se1 Ag1 107.57(7) . . ?
C4 N2 C3 121.46(17) . . ?
C1 N2 C4 126.63(17) . . ?
C1 N2 C3 111.20(17) . . ?
C1 N1 C13 124.52(17) . . ?
C1 N1 C2 111.17(17) . . ?
C13 N1 C2 123.66(16) . . ?
C4 C5 C6 117.94(19) . . ?
C4 C5 C12 121.89(19) . . ?
C6 C5 C12 120.2(2) . . ?
C5 C4 N2 119.63(18) . . ?
C5 C4 C9 121.99(19) . . ?
C9 C4 N2 118.37(19) . . ?
C4 C9 C10 121.29(19) . . ?
C8 C9 C4 117.7(2) . . ?
C8 C9 C10 121.02(19) . . ?
N2 C1 Se1 128.51(15) . . ?
N2 C1 N1 110.83(17) . . ?
N1 C1 Se1 120.66(16) . . ?
C6 C7 C11 121.0(2) . . ?
C8 C7 C6 118.23(19) . . ?
C8 C7 C11 120.7(2) . . ?
C7 C6 C5 121.8(2) . . ?
C7 C8 C9 122.2(2) . . ?
N2 C3 C2 102.25(17) . . ?
C14 C13 N1 118.5(2) . . ?
C18 C13 N1 119.42(19) . . ?
C18 C13 C14 122.1(2) . . ?
C13 C14 C21 121.6(2) . . ?
C15 C14 C13 117.8(2) . . ?
C15 C14 C21 120.6(2) . . ?
C16 C15 C14 121.8(2) . . ?
N1 C2 C3 102.57(16) . . ?
C13 C18 C19 121.8(2) . . ?
C17 C18 C13 118.1(2) . . ?
C17 C18 C19 120.0(2) . . ?
C18 C17 C16 121.6(2) . . ?
C15 C16 C17 118.6(2) . . ?
C15 C16 C20 121.0(2) . . ?
C17 C16 C20 120.4(2) . . ?

_olex2_date_sample_data_collection 2019-03-19
_olex2_exptl_crystal_mounting_method 'mounted on a nylon loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.190
_oxdiff_exptl_absorpt_empirical_full_min 0.839
####################################################################### 
# 
# 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_ms251-1
_database_code_depnum_ccdc_archive 'CCDC 1997592'
loop_
_audit_author_name
_audit_author_address
'Marina Saab'
;Ghent University
Belgium
;
_audit_update_record             
;
2020-04-17 deposited with the CCDC.	2020-08-11 downloaded from the CCDC.
;
_audit_creation_date             2019-11-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H40 Cl Cu N2 Se'
_chemical_formula_sum            'C29 H40 Cl Cu N2 Se'
_chemical_formula_weight         594.59
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C29 H40 Cl CU N2 Se'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.5955(2)
_cell_length_b                   9.2596(2)
_cell_length_c                   19.3041(4)
_cell_angle_alpha                101.611(2)
_cell_angle_beta                 94.598(2)
_cell_angle_gamma                107.181(2)
_cell_volume                     1421.74(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12379
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      29.0440
_cell_measurement_theta_min      2.8300
_shelx_estimated_absorpt_T_max   0.872
_shelx_estimated_absorpt_T_min   0.388
_exptl_absorpt_coefficient_mu    2.162
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.356
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             616
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
12 -4 -9 0.0457
-1 -11 -7 0.0576
-11 5 9 0.0257
12 0 -6 0.0492
7 -5 -20 0.0455
-11 -2 -1 0.0591
-7 5 20 0.0191

_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.138
_exptl_crystal_size_min          0.065
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
11.7049 -4.1141 -8.6838 0.0848 0.3576 0.9300
-0.5250 -10.7810 -6.8556 0.2248 0.9378 -0.2647
-11.4769 5.0964 9.2166 -0.1053 -0.4430 -0.8903
11.5557 -0.0583 -6.0641 -0.0034 0.0084 1.0000
6.5912 -5.4833 -20.3777 -0.2476 0.8323 0.4960
-10.6008 -2.0464 -0.9560 -0.0915 0.3111 -0.9460
-6.7084 5.4443 20.3161 0.2458 -0.8263 -0.5067

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.904
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            31861
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.904
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.740
_diffrn_reflns_theta_min         2.508
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -18.00  83.00   1.00   22.00    --   10.33  57.00  90.00  101
  2  ω    -63.00  38.00   1.00   22.00    --   10.33 -57.00 -60.00  101
  3  ω    -18.00  83.00   1.00   22.00    --   10.33  57.00-120.00  101
  4  ω    -44.00  21.00   1.00   22.00    --  -11.26  77.00-180.00   65
  5  ω    -18.00  83.00   1.00   22.00    --   10.33  57.00 -30.00  101
  6  ω    -15.00  51.00   1.00   22.00    --   10.33 -99.00  90.00   66
  7  ω    -15.00  51.00   1.00   22.00    --   10.33 -99.00  30.00   66
  8  ω      7.00  67.00   1.00   22.00    --   10.33-126.00 -83.00   60
  9  ω    -42.00  43.00   1.00   22.00    --   10.33 -77.00-180.00   85
 10  ω    -44.00  -7.00   1.00   22.00    --  -11.26  77.00  90.00   37
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0136623000
_diffrn_orient_matrix_UB_12      -0.0386636000
_diffrn_orient_matrix_UB_13      0.0269710000
_diffrn_orient_matrix_UB_21      -0.0135470000
_diffrn_orient_matrix_UB_22      -0.0694493000
_diffrn_orient_matrix_UB_23      -0.0265360000
_diffrn_orient_matrix_UB_31      0.0852069000
_diffrn_orient_matrix_UB_32      0.0221478000
_diffrn_orient_matrix_UB_33      -0.0027415000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5777
_reflns_number_total             7297
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.965
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         7297
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0388
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0277P)²+1.2357P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0758
_refine_ls_wR_factor_ref         0.0849
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C24(H24), C27(H27)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C16(H16B,H16A,H16C), C17(H17A,H17B,H17C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Se1 Se 0.59928(3) 0.42090(3) 0.31869(2) 0.02073(7) Uani 1 1 d . . . . .
Cu1 Cu 0.60462(4) 0.22471(3) 0.22881(2) 0.02093(8) Uani 1 1 d . . . . .
Cl1 Cl 0.63361(8) 0.01963(7) 0.16757(3) 0.02561(14) Uani 1 1 d . . . . .
N1 N 0.4610(2) 0.6623(2) 0.30867(10) 0.0153(4) Uani 1 1 d . . . . .
N2 N 0.4462(2) 0.5174(2) 0.20370(10) 0.0144(4) Uani 1 1 d . . . . .
C1 C 0.4968(3) 0.5366(3) 0.27391(12) 0.0154(4) Uani 1 1 d . . . . .
C2 C 0.3789(3) 0.6342(3) 0.19371(12) 0.0154(4) Uani 1 1 d . . . . .
C3 C 0.3877(3) 0.7240(3) 0.25907(12) 0.0157(5) Uani 1 1 d . . . . .
C4 C 0.3396(3) 0.8661(3) 0.28168(13) 0.0212(5) Uani 1 1 d . . . . .
H4A H 0.263298 0.850073 0.316619 0.032 Uiso 1 1 calc GR . . . .
H4B H 0.285646 0.887172 0.239877 0.032 Uiso 1 1 calc GR . . . .
H4C H 0.438014 0.954818 0.303428 0.032 Uiso 1 1 calc GR . . . .
C5 C 0.3200(3) 0.6453(3) 0.12100(12) 0.0189(5) Uani 1 1 d . . . . .
H5A H 0.410351 0.656108 0.092479 0.028 Uiso 1 1 calc GR . . . .
H5B H 0.282184 0.736244 0.124834 0.028 Uiso 1 1 calc GR . . . .
H5C H 0.228795 0.551018 0.097767 0.028 Uiso 1 1 calc GR . . . .
C6 C 0.4667(3) 0.4027(3) 0.14526(12) 0.0152(4) Uani 1 1 d . . . . .
C7 C 0.3305(3) 0.2705(3) 0.11443(12) 0.0168(5) Uani 1 1 d . . . . .
C8 C 0.3513(3) 0.1678(3) 0.05501(12) 0.0199(5) Uani 1 1 d . . . . .
H8 H 0.262497 0.076379 0.032825 0.024 Uiso 1 1 calc R . . . .
C9 C 0.4979(3) 0.1964(3) 0.02785(13) 0.0214(5) Uani 1 1 d . . . . .
H9 H 0.508834 0.124909 -0.012812 0.026 Uiso 1 1 calc R . . . .
C10 C 0.6295(3) 0.3286(3) 0.05940(12) 0.0192(5) Uani 1 1 d . . . . .
H10 H 0.730088 0.346191 0.040294 0.023 Uiso 1 1 calc R . . . .
C11 C 0.6166(3) 0.4359(3) 0.11858(12) 0.0167(5) Uani 1 1 d . . . . .
C12 C 0.7606(3) 0.5830(3) 0.15060(13) 0.0223(5) Uani 1 1 d . . . . .
H12 H 0.726209 0.646369 0.191178 0.027 Uiso 1 1 calc R . . . .
C13 C 0.8055(3) 0.6803(3) 0.09546(16) 0.0353(7) Uani 1 1 d . . . . .
H13A H 0.843176 0.621797 0.055840 0.053 Uiso 1 1 calc GR . . . .
H13B H 0.893556 0.777588 0.118054 0.053 Uiso 1 1 calc GR . . . .
H13C H 0.708436 0.703996 0.077154 0.053 Uiso 1 1 calc GR . . . .
C14 C 0.9103(3) 0.5448(3) 0.18019(15) 0.0319(6) Uani 1 1 d . . . . .
H14A H 0.880246 0.484926 0.216308 0.048 Uiso 1 1 calc GR . . . .
H14B H 0.999622 0.641647 0.202043 0.048 Uiso 1 1 calc GR . . . .
H14C H 0.946895 0.483444 0.141188 0.048 Uiso 1 1 calc GR . . . .
C15 C 0.1675(3) 0.2393(3) 0.14401(13) 0.0200(5) Uani 1 1 d . . . . .
H15 H 0.165555 0.339978 0.174123 0.024 Uiso 1 1 calc R . . . .
C16 C 0.1537(3) 0.1249(3) 0.19195(16) 0.0341(7) Uani 1 1 d . . . . .
H16B H 0.046226 0.103276 0.208546 0.051 Uiso 1 1 calc GR . . . .
H16A H 0.241267 0.170140 0.233250 0.051 Uiso 1 1 calc GR . . . .
H16C H 0.164846 0.027817 0.164842 0.051 Uiso 1 1 calc GR . . . .
C17 C 0.0190(3) 0.1808(3) 0.08469(14) 0.0295(6) Uani 1 1 d . . . . .
H17A H 0.032528 0.252180 0.052751 0.044 Uiso 1 1 calc GR . . . .
H17B H -0.081669 0.175965 0.105966 0.044 Uiso 1 1 calc GR . . . .
H17C H 0.010922 0.076838 0.057355 0.044 Uiso 1 1 calc GR . . . .
C18 C 0.5116(3) 0.7351(3) 0.38394(12) 0.0162(5) Uani 1 1 d . . . . .
C19 C 0.4160(3) 0.6747(3) 0.43353(13) 0.0196(5) Uani 1 1 d . . . . .
C20 C 0.4719(3) 0.7486(3) 0.50535(13) 0.0266(6) Uani 1 1 d . . . . .
H20 H 0.410433 0.711865 0.540614 0.032 Uiso 1 1 calc R . . . .
C21 C 0.6145(3) 0.8739(3) 0.52648(14) 0.0307(6) Uani 1 1 d . . . . .
H21 H 0.650612 0.921157 0.575906 0.037 Uiso 1 1 calc R . . . .
C22 C 0.7049(3) 0.9310(3) 0.47639(14) 0.0269(6) Uani 1 1 d . . . . .
H22 H 0.802258 1.018015 0.491824 0.032 Uiso 1 1 calc R . . . .
C23 C 0.6560(3) 0.8634(3) 0.40358(13) 0.0199(5) Uani 1 1 d . . . . .
C24 C 0.7599(3) 0.9247(3) 0.34919(13) 0.0204(5) Uani 1 1 d . . . . .
H24 H 0.690628 0.882072 0.301004 0.024 Uiso 1 1 calc R . . . .
C25 C 0.9097(3) 0.8675(4) 0.34684(16) 0.0347(7) Uani 1 1 d . . . . .
H25A H 0.980469 0.908658 0.393380 0.052 Uiso 1 1 calc GR . . . .
H25B H 0.971672 0.903637 0.309770 0.052 Uiso 1 1 calc GR . . . .
H25C H 0.872707 0.753536 0.335863 0.052 Uiso 1 1 calc GR . . . .
C26 C 0.8135(4) 1.1027(3) 0.36397(16) 0.0342(6) Uani 1 1 d . . . . .
H26A H 0.716395 1.137256 0.367112 0.051 Uiso 1 1 calc GR . . . .
H26B H 0.869368 1.137021 0.325030 0.051 Uiso 1 1 calc GR . . . .
H26C H 0.888976 1.147682 0.409219 0.051 Uiso 1 1 calc GR . . . .
C27 C 0.2595(3) 0.5348(3) 0.41050(14) 0.0248(5) Uani 1 1 d . . . . .
H27 H 0.279823 0.458711 0.370432 0.030 Uiso 1 1 calc R . . . .
C28 C 0.1149(4) 0.5780(4) 0.3836(2) 0.0500(9) Uani 1 1 d . . . . .
H28A H 0.091500 0.651851 0.422056 0.075 Uiso 1 1 calc GR . . . .
H28B H 0.018467 0.484388 0.367808 0.075 Uiso 1 1 calc GR . . . .
H28C H 0.140315 0.626114 0.343276 0.075 Uiso 1 1 calc GR . . . .
C29 C 0.2164(4) 0.4526(4) 0.47174(18) 0.0459(8) Uani 1 1 d . . . . .
H29A H 0.315467 0.438137 0.494096 0.069 Uiso 1 1 calc GR . . . .
H29B H 0.132268 0.350984 0.452513 0.069 Uiso 1 1 calc GR . . . .
H29C H 0.174214 0.516401 0.507512 0.069 Uiso 1 1 calc GR . . . .


_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
Se1 Cu1 2.2596(4) . ?
Se1 C1 1.865(2) . ?
Cu1 Cl1 2.1187(6) . ?
N1 C1 1.353(3) . ?
N1 C3 1.405(3) . ?
N1 C18 1.444(3) . ?
N2 C1 1.349(3) . ?
N2 C2 1.406(3) . ?
N2 C6 1.446(3) . ?
C2 C3 1.347(3) . ?
C2 C5 1.487(3) . ?
C3 C4 1.488(3) . ?
C6 C7 1.404(3) . ?
C6 C11 1.399(3) . ?
C7 C8 1.395(3) . ?
C7 C15 1.526(3) . ?
C8 C9 1.378(3) . ?
C9 C10 1.386(3) . ?
C10 C11 1.390(3) . ?
C11 C12 1.521(3) . ?
C12 C13 1.530(4) . ?
C12 C14 1.529(4) . ?
C15 C16 1.527(3) . ?
C15 C17 1.530(3) . ?
C18 C19 1.405(3) . ?
C18 C23 1.403(3) . ?
C19 C20 1.392(3) . ?
C19 C27 1.526(3) . ?
C20 C21 1.380(4) . ?
C21 C22 1.380(4) . ?
C22 C23 1.393(3) . ?
C23 C24 1.521(3) . ?
C24 C25 1.531(3) . ?
C24 C26 1.533(3) . ?
C27 C28 1.499(4) . ?
C27 C29 1.543(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Se1 Cu1 104.22(7) . . ?
Cl1 Cu1 Se1 164.59(2) . . ?
C1 N1 C3 109.74(18) . . ?
C1 N1 C18 124.90(18) . . ?
C3 N1 C18 124.80(18) . . ?
C1 N2 C2 109.95(18) . . ?
C1 N2 C6 126.63(18) . . ?
C2 N2 C6 123.28(18) . . ?
N1 C1 Se1 124.31(17) . . ?
N2 C1 Se1 129.19(17) . . ?
N2 C1 N1 106.49(18) . . ?
N2 C2 C5 121.44(19) . . ?
C3 C2 N2 106.79(19) . . ?
C3 C2 C5 131.7(2) . . ?
N1 C3 C4 121.8(2) . . ?
C2 C3 N1 107.0(2) . . ?
C2 C3 C4 131.1(2) . . ?
C7 C6 N2 118.17(19) . . ?
C11 C6 N2 118.12(19) . . ?
C11 C6 C7 123.5(2) . . ?
C6 C7 C15 122.2(2) . . ?
C8 C7 C6 116.6(2) . . ?
C8 C7 C15 121.2(2) . . ?
C9 C8 C7 121.3(2) . . ?
C8 C9 C10 120.5(2) . . ?
C9 C10 C11 121.0(2) . . ?
C6 C11 C12 122.9(2) . . ?
C10 C11 C6 117.0(2) . . ?
C10 C11 C12 120.1(2) . . ?
C11 C12 C13 110.9(2) . . ?
C11 C12 C14 111.2(2) . . ?
C14 C12 C13 110.5(2) . . ?
C7 C15 C16 111.0(2) . . ?
C7 C15 C17 112.2(2) . . ?
C16 C15 C17 110.4(2) . . ?
C19 C18 N1 119.12(19) . . ?
C23 C18 N1 117.5(2) . . ?
C23 C18 C19 123.4(2) . . ?
C18 C19 C27 122.2(2) . . ?
C20 C19 C18 116.5(2) . . ?
C20 C19 C27 121.3(2) . . ?
C21 C20 C19 121.5(2) . . ?
C22 C21 C20 120.5(2) . . ?
C21 C22 C23 121.1(2) . . ?
C18 C23 C24 122.6(2) . . ?
C22 C23 C18 116.9(2) . . ?
C22 C23 C24 120.5(2) . . ?
C23 C24 C25 110.8(2) . . ?
C23 C24 C26 111.9(2) . . ?
C25 C24 C26 110.7(2) . . ?
C19 C27 C29 111.6(2) . . ?
C28 C27 C19 112.3(2) . . ?
C28 C27 C29 109.4(2) . . ?

_olex2_date_sample_data_collection 2019-11-26
_olex2_exptl_crystal_mounting_method 'mounted on a LithoLoop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.251
_oxdiff_exptl_absorpt_empirical_full_min 0.745
####################################################################### 
# 
# 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_ms34-6
_database_code_depnum_ccdc_archive 'CCDC 1997596'
loop_
_audit_author_name
_audit_author_address
'Marina Saab'
;Ghent University
Belgium
;
_audit_update_record             
;
2020-04-17 deposited with the CCDC.	2020-08-11 downloaded from the CCDC.
;
_audit_creation_date             2020-04-16
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H64 Au N4 Se2, Au Cl2'
_chemical_formula_sum            'C46 H64 Au2 Cl2 N4 Se2'
_chemical_formula_weight         1295.77
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C46 H64 Au2 Cl2 N4 Se2'
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'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   7.16904(12)
_cell_length_b                   20.9451(4)
_cell_length_c                   28.7144(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4311.65(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17905
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      73.7650
_cell_measurement_theta_min      3.0450
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    15.971
_exptl_absorpt_correction_T_max  0.710
_exptl_absorpt_correction_T_min  0.142
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.996
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             2512
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -11 -10 0.0220
-3 -8 10 0.0714
0 -3 18 0.0267
4 2 -7 0.0876
5 -1 4 0.0913
3 -5 12 0.0682
0 13 -3 0.0246
-3 2 -15 0.0451
1 -12 8 0.0200
0 11 11 0.0205

_exptl_crystal_size_max          0.197
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.046
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.2531 -11.2741 -10.3742 0.1030 0.4267 -0.8985
-3.0484 -7.5800 9.5198 0.1537 -0.8303 -0.5357
0.2374 -2.7635 18.2319 0.7148 -0.6771 0.1752
4.2982 1.5783 -6.8078 0.3186 0.9023 0.2906
4.5533 -0.7690 3.6301 0.7714 0.5313 0.3503
3.1113 -4.5899 12.3333 0.9869 -0.0250 0.1591
0.0025 13.4042 -3.1347 -0.5760 0.1388 0.8056
-2.5440 2.3139 -15.2722 -0.9220 0.2203 -0.3183
0.8296 -12.1567 7.6588 0.7913 -0.1901 -0.5811
-0.3998 11.1221 10.6066 -0.1104 -0.4577 0.8822

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0837
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            52642
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.942
_diffrn_reflns_theta_min         2.611
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -87.00  -6.00   1.00    1.00    --  -41.68 125.00 -30.00   81
  2  ω    -70.00  31.00   1.00    1.00    --  -41.68  57.00 -60.00  101
  3  ω      6.00  83.00   1.00    1.00    --   41.68 -99.00-120.00   77
  4  ω    103.00 178.00   1.00    3.50    --  106.01  77.00-150.00   75
  5  ω     23.00 107.00   1.00    3.50    --  106.01 -94.00 -30.00   84
  6  ω    109.00 112.00   1.00    3.50    --  106.01-125.00-180.00    3
  7  ω    104.00 105.00   1.00    3.50    --  106.01  97.00 -78.00    1
  8  ω    103.00 178.00   1.00    3.50    --  106.01  77.00  60.00   75
  9  ω     33.00 132.00   1.00    3.50    --  106.01 -45.00 150.00   99
 10  ω   -115.00 -14.00   1.00    1.00    --  -41.68 -57.00 -60.00  101
 11  ω   -115.00 -14.00   1.00    1.00    --  -41.68 -57.00-180.00  101
 12  ω     80.00 178.00   1.00    3.50    --  106.01  45.00 150.00   98
 13  ω     78.00 178.00   1.00    3.50    --  106.01  30.00 -60.00  100
 14  ω     77.00 178.00   1.00    3.50    --  106.01  61.00-180.00  101
 15  ω     78.00 178.00   1.00    3.50    --  106.01  30.00  30.00  100
 16  ω   -115.00 -14.00   1.00    1.00    --  -41.68 -57.00  60.00  101
 17  ω    -30.00  70.00   1.00    1.00    --   41.68 -57.00 120.00  100
 18  ω     77.00 178.00   1.00    3.50    --  106.01  61.00  90.00  101
 19  ω     80.00 178.00   1.00    3.50    --  106.01  45.00 -30.00   98
 20  ω     23.00 107.00   1.00    3.50    --  106.01 -94.00-150.00   84
 21  ω     80.00 178.00   1.00    3.50    --  106.01  45.00-120.00   98
 22  ω   -115.00 -14.00   1.00    1.00    --  -41.68 -57.00 120.00  101
 23  ω   -115.00 -14.00   1.00    1.00    --  -41.68 -57.00-120.00  101
 24  ω     23.00  48.00   1.00    3.50    --  106.01 -94.00  30.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1378788000
_diffrn_orient_matrix_UB_12      -0.0355076000
_diffrn_orient_matrix_UB_13      0.0320263000
_diffrn_orient_matrix_UB_21      0.1478890000
_diffrn_orient_matrix_UB_22      0.0012403000
_diffrn_orient_matrix_UB_23      -0.0388749000
_diffrn_orient_matrix_UB_31      0.0731221000
_diffrn_orient_matrix_UB_32      0.0643914000
_diffrn_orient_matrix_UB_33      0.0184150000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.763
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.985
_reflns_number_gt                7762
_reflns_number_total             8640
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.595
_refine_diff_density_min         -0.861
_refine_diff_density_rms         0.145
_refine_ls_abs_structure_details 
;
 Flack x determined using 3008 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.013(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         8640
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0396
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0443P)²+7.6568P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0918
_refine_ls_wR_factor_ref         0.0965
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C8(H8), C10(H10), C12(H12), C18(H18), C20(H20), C22(H22), C31(H31), C33(H33),
 C35(H35), C41(H41), C45(H45), C43(H43)
2.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C9(H9A,H9B), C11(H11A,H11B), C13(H13A,
 H13B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C19(H19A,H19B),
 C21(H21A,H21B), C23(H23A,H23B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B),
  C32(H32A,H32B), C34(H34A,H34B), C36(H36A,H36B), C38(H38A,H38B), C40(H40A,
 H40B), C39(H39A,H39B), C46(H46A,H46B), C44(H44A,H44B), C42(H42A,H42B)
2.c Aromatic/amide H refined with riding coordinates:
 C25(H25), C26(H26), C2(H2), C3(H3)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.71651(7) 0.47581(2) 0.68574(2) 0.03389(12) Uani 1 1 d . . . . .
Se1 Se 0.88916(18) 0.42893(6) 0.74804(4) 0.0331(3) Uani 1 1 d . . . . .
Se2 Se 0.54335(16) 0.52367(7) 0.62407(4) 0.0336(3) Uani 1 1 d . . . . .
N1 N 0.6439(13) 0.4509(5) 0.8284(3) 0.0286(19) Uani 1 1 d . . . . .
N2 N 0.8326(11) 0.5321(4) 0.8169(3) 0.0286(19) Uani 1 1 d . . . . .
N3 N 0.7856(14) 0.5071(4) 0.5424(3) 0.0317(19) Uani 1 1 d . . . . .
N4 N 0.6001(14) 0.4243(4) 0.5540(3) 0.030(2) Uani 1 1 d . . . . .
C25 C 0.8158(17) 0.4639(6) 0.5075(4) 0.036(3) Uani 1 1 d . . . . .
H25 H 0.901145 0.469313 0.482520 0.044 Uiso 1 1 calc R . . . .
C26 C 0.7071(19) 0.4132(6) 0.5141(4) 0.038(3) Uani 1 1 d . . . . .
H26 H 0.702996 0.376106 0.495031 0.045 Uiso 1 1 calc R . . . .
C24 C 0.6506(15) 0.4813(6) 0.5708(3) 0.032(2) Uani 1 1 d . . . . .
C1 C 0.7835(14) 0.4732(5) 0.8003(3) 0.0264(19) Uani 1 1 d . . . . .
C2 C 0.6071(15) 0.4965(5) 0.8622(3) 0.031(2) Uani 1 1 d . . . . .
H2 H 0.517456 0.493066 0.886477 0.037 Uiso 1 1 calc R . . . .
C3 C 0.7204(16) 0.5459(5) 0.8546(3) 0.031(2) Uani 1 1 d . . . . .
H3 H 0.723357 0.584312 0.872200 0.037 Uiso 1 1 calc R . . . .
C4 C 0.5439(16) 0.3877(6) 0.8262(3) 0.029(2) Uani 1 1 d . . . . .
C5 C 0.4136(16) 0.3818(6) 0.8689(4) 0.033(2) Uani 1 1 d . . . . .
H5A H 0.487936 0.384915 0.897845 0.039 Uiso 1 1 calc R . . . .
H5B H 0.322218 0.417242 0.868698 0.039 Uiso 1 1 calc R . . . .
C6 C 0.4240(15) 0.3845(5) 0.7821(4) 0.028(2) Uani 1 1 d . . . . .
H6A H 0.335696 0.420869 0.781622 0.034 Uiso 1 1 calc R . . . .
H6B H 0.504838 0.387683 0.754240 0.034 Uiso 1 1 calc R . . . .
C7 C 0.6823(15) 0.3321(6) 0.8276(4) 0.031(2) Uani 1 1 d . . . . .
H7A H 0.768864 0.335063 0.800811 0.037 Uiso 1 1 calc R . . . .
H7B H 0.756653 0.334106 0.856591 0.037 Uiso 1 1 calc R . . . .
C8 C 0.3110(16) 0.3183(5) 0.8677(4) 0.030(2) Uani 1 1 d . . . . .
H8 H 0.228123 0.315047 0.895663 0.036 Uiso 1 1 calc R . . . .
C9 C 0.1912(15) 0.3164(6) 0.8235(4) 0.032(2) Uani 1 1 d . . . . .
H9A H 0.120223 0.275893 0.822341 0.038 Uiso 1 1 calc R . . . .
H9B H 0.100857 0.352162 0.823910 0.038 Uiso 1 1 calc R . . . .
C10 C 0.3159(15) 0.3218(6) 0.7809(4) 0.030(2) Uani 1 1 d . . . . .
H10 H 0.238158 0.319799 0.752068 0.036 Uiso 1 1 calc R . . . .
C11 C 0.4549(16) 0.2665(6) 0.7812(4) 0.032(2) Uani 1 1 d . . . . .
H11A H 0.535995 0.269158 0.753379 0.038 Uiso 1 1 calc R . . . .
H11B H 0.386644 0.225415 0.780006 0.038 Uiso 1 1 calc R . . . .
C12 C 0.5756(15) 0.2689(6) 0.8255(4) 0.032(2) Uani 1 1 d . . . . .
H12 H 0.666675 0.232754 0.825027 0.038 Uiso 1 1 calc R . . . .
C13 C 0.4497(16) 0.2622(6) 0.8680(4) 0.032(2) Uani 1 1 d . . . . .
H13A H 0.525307 0.263079 0.896822 0.039 Uiso 1 1 calc R . . . .
H13B H 0.381564 0.221156 0.866727 0.039 Uiso 1 1 calc R . . . .
C14 C 0.9798(17) 0.5769(6) 0.7984(4) 0.032(2) Uani 1 1 d . . . . .
C15 C 0.9935(17) 0.6346(6) 0.8313(4) 0.034(3) Uani 1 1 d . . . . .
H15A H 1.024655 0.619941 0.863127 0.041 Uiso 1 1 calc R . . . .
H15B H 0.871856 0.656954 0.832533 0.041 Uiso 1 1 calc R . . . .
C16 C 1.1682(15) 0.5436(5) 0.7970(4) 0.030(2) Uani 1 1 d . . . . .
H16A H 1.160233 0.505145 0.777071 0.036 Uiso 1 1 calc R . . . .
H16B H 1.203765 0.529933 0.828787 0.036 Uiso 1 1 calc R . . . .
C17 C 0.9215(18) 0.6014(6) 0.7494(4) 0.038(3) Uani 1 1 d . . . . .
H17A H 0.907026 0.564998 0.727791 0.045 Uiso 1 1 calc R . . . .
H17B H 0.800625 0.624125 0.751456 0.045 Uiso 1 1 calc R . . . .
C18 C 1.1450(15) 0.6807(5) 0.8138(4) 0.032(2) Uani 1 1 d . . . . .
H18 H 1.155350 0.717956 0.835335 0.039 Uiso 1 1 calc R . . . .
C19 C 1.3324(16) 0.6468(6) 0.8102(4) 0.037(3) Uani 1 1 d . . . . .
H19A H 1.372655 0.632542 0.841481 0.044 Uiso 1 1 calc R . . . .
H19B H 1.427467 0.676737 0.797974 0.044 Uiso 1 1 calc R . . . .
C20 C 1.3158(18) 0.5891(5) 0.7777(4) 0.034(2) Uani 1 1 d . . . . .
H20 H 1.438616 0.566634 0.775598 0.040 Uiso 1 1 calc R . . . .
C21 C 1.2565(17) 0.6118(6) 0.7295(4) 0.036(3) Uani 1 1 d . . . . .
H21A H 1.352785 0.640862 0.716711 0.044 Uiso 1 1 calc R . . . .
H21B H 1.245677 0.574713 0.708295 0.044 Uiso 1 1 calc R . . . .
C22 C 1.0714(17) 0.6464(6) 0.7317(4) 0.037(3) Uani 1 1 d . . . . .
H22 H 1.036958 0.661503 0.699756 0.044 Uiso 1 1 calc R . . . .
C23 C 1.0860(18) 0.7040(6) 0.7643(4) 0.038(3) Uani 1 1 d . . . . .
H23A H 0.964140 0.726067 0.766079 0.046 Uiso 1 1 calc R . . . .
H23B H 1.179514 0.734499 0.752178 0.046 Uiso 1 1 calc R . . . .
C27 C 0.8888(16) 0.5697(5) 0.5461(3) 0.029(2) Uani 1 1 d . . . . .
C28 C 1.0140(16) 0.5696(6) 0.5902(4) 0.032(2) Uani 1 1 d . . . . .
H28A H 0.935616 0.566102 0.618441 0.039 Uiso 1 1 calc R . . . .
H28B H 1.099656 0.532560 0.589332 0.039 Uiso 1 1 calc R . . . .
C29 C 0.7542(15) 0.6268(5) 0.5473(3) 0.029(2) Uani 1 1 d . . . . .
H29A H 0.675478 0.626681 0.518976 0.034 Uiso 1 1 calc R . . . .
H29B H 0.671448 0.623388 0.574784 0.034 Uiso 1 1 calc R . . . .
C30 C 1.0121(15) 0.5770(6) 0.5026(4) 0.032(2) Uani 1 1 d . . . . .
H30A H 0.932650 0.576761 0.474363 0.038 Uiso 1 1 calc R . . . .
H30B H 1.098984 0.540324 0.500510 0.038 Uiso 1 1 calc R . . . .
C31 C 1.1261(16) 0.6314(6) 0.5917(4) 0.030(2) Uani 1 1 d . . . . .
H31 H 1.206630 0.631458 0.620108 0.036 Uiso 1 1 calc R . . . .
C32 C 0.9928(16) 0.6882(6) 0.5937(4) 0.033(2) Uani 1 1 d . . . . .
H32A H 1.065175 0.728381 0.595439 0.039 Uiso 1 1 calc R . . . .
H32B H 0.914358 0.685138 0.622002 0.039 Uiso 1 1 calc R . . . .
C33 C 0.8665(16) 0.6891(5) 0.5498(3) 0.030(2) Uani 1 1 d . . . . .
H33 H 0.778782 0.726115 0.551599 0.036 Uiso 1 1 calc R . . . .
C34 C 0.9880(17) 0.6957(6) 0.5067(4) 0.034(2) Uani 1 1 d . . . . .
H34A H 1.057653 0.736467 0.507880 0.041 Uiso 1 1 calc R . . . .
H34B H 0.908838 0.695954 0.478411 0.041 Uiso 1 1 calc R . . . .
C35 C 1.1247(18) 0.6398(6) 0.5045(4) 0.036(3) Uani 1 1 d . . . . .
H35 H 1.203947 0.643644 0.475990 0.043 Uiso 1 1 calc R . . . .
C36 C 1.2500(15) 0.6390(6) 0.5482(4) 0.035(3) Uani 1 1 d . . . . .
H36A H 1.339470 0.603089 0.546243 0.042 Uiso 1 1 calc R . . . .
H36B H 1.321701 0.679284 0.550175 0.042 Uiso 1 1 calc R . . . .
C37 C 0.4578(17) 0.3764(6) 0.5710(4) 0.033(2) Uani 1 1 d . . . . .
C38 C 0.4505(19) 0.3203(6) 0.5364(4) 0.043(3) Uani 1 1 d . . . . .
H38A H 0.574605 0.299835 0.534165 0.052 Uiso 1 1 calc R . . . .
H38B H 0.415315 0.336050 0.505067 0.052 Uiso 1 1 calc R . . . .
C40 C 0.2664(17) 0.4070(6) 0.5739(4) 0.038(3) Uani 1 1 d . . . . .
H40A H 0.228947 0.422370 0.542634 0.045 Uiso 1 1 calc R . . . .
H40B H 0.271335 0.444188 0.595066 0.045 Uiso 1 1 calc R . . . .
C39 C 0.5206(19) 0.3489(6) 0.6182(4) 0.042(3) Uani 1 1 d . . . . .
H39A H 0.534958 0.383934 0.641140 0.050 Uiso 1 1 calc R . . . .
H39B H 0.642624 0.327346 0.614748 0.050 Uiso 1 1 calc R . . . .
C41 C 0.303(2) 0.2709(6) 0.5541(5) 0.048(3) Uani 1 1 d . . . . .
H41 H 0.296138 0.234720 0.531379 0.058 Uiso 1 1 calc R . . . .
C46 C 0.113(2) 0.3024(7) 0.5567(5) 0.050(3) Uani 1 1 d . . . . .
H46A H 0.018654 0.270934 0.566887 0.060 Uiso 1 1 calc R . . . .
H46B H 0.076950 0.318390 0.525516 0.060 Uiso 1 1 calc R . . . .
C45 C 0.121(2) 0.3589(7) 0.5918(5) 0.048(3) Uani 1 1 d . . . . .
H45 H -0.004220 0.379719 0.594400 0.058 Uiso 1 1 calc R . . . .
C44 C 0.185(2) 0.3343(7) 0.6399(5) 0.052(4) Uani 1 1 d . . . . .
H44A H 0.195736 0.370509 0.661894 0.063 Uiso 1 1 calc R . . . .
H44B H 0.091712 0.303996 0.652432 0.063 Uiso 1 1 calc R . . . .
C43 C 0.373(2) 0.3009(7) 0.6356(4) 0.051(3) Uani 1 1 d . . . . .
H43 H 0.411731 0.284364 0.666826 0.061 Uiso 1 1 calc R . . . .
C42 C 0.363(2) 0.2450(7) 0.6009(5) 0.056(4) Uani 1 1 d . . . . .
H42A H 0.486563 0.224209 0.598210 0.068 Uiso 1 1 calc R . . . .
H42B H 0.272141 0.212790 0.612054 0.068 Uiso 1 1 calc R . . . .
Au2 Au 0.38147(8) 0.49476(3) 0.43393(2) 0.04870(17) Uani 1 1 d . . . . .
Cl1 Cl 0.1985(6) 0.40597(19) 0.43787(10) 0.0570(8) Uani 1 1 d . . . . .
Cl2 Cl 0.5557(5) 0.58497(19) 0.42844(11) 0.0540(8) Uani 1 1 d . . . . .


_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 Se1 2.3868(13) . ?
Au1 Se2 2.3835(12) . ?
Se1 C1 1.919(10) . ?
Se2 C24 1.929(10) . ?
N1 C1 1.367(13) . ?
N1 C2 1.387(13) . ?
N1 C4 1.506(15) . ?
N2 C1 1.369(13) . ?
N2 C3 1.380(13) . ?
N2 C14 1.509(15) . ?
N3 C25 1.365(14) . ?
N3 C24 1.376(13) . ?
N3 C27 1.510(14) . ?
N4 C26 1.399(15) . ?
N4 C24 1.337(14) . ?
N4 C37 1.512(14) . ?
C25 C26 1.331(17) . ?
C2 C3 1.335(16) . ?
C4 C5 1.546(14) . ?
C4 C6 1.532(14) . ?
C4 C7 1.531(16) . ?
C5 C8 1.521(16) . ?
C6 C10 1.527(16) . ?
C7 C12 1.530(16) . ?
C8 C9 1.533(15) . ?
C8 C13 1.539(15) . ?
C9 C10 1.519(14) . ?
C10 C11 1.528(16) . ?
C11 C12 1.540(14) . ?
C12 C13 1.522(14) . ?
C14 C15 1.537(16) . ?
C14 C16 1.521(16) . ?
C14 C17 1.554(14) . ?
C15 C18 1.537(16) . ?
C16 C20 1.528(16) . ?
C17 C22 1.518(17) . ?
C18 C19 1.522(16) . ?
C18 C23 1.560(16) . ?
C19 C20 1.533(16) . ?
C20 C21 1.525(15) . ?
C21 C22 1.513(17) . ?
C22 C23 1.531(17) . ?
C27 C28 1.552(14) . ?
C27 C29 1.536(15) . ?
C27 C30 1.539(14) . ?
C28 C31 1.523(17) . ?
C29 C33 1.535(16) . ?
C30 C35 1.545(17) . ?
C31 C32 1.527(16) . ?
C31 C36 1.541(15) . ?
C32 C33 1.553(15) . ?
C33 C34 1.520(14) . ?
C34 C35 1.528(17) . ?
C35 C36 1.542(16) . ?
C37 C38 1.539(17) . ?
C37 C40 1.517(17) . ?
C37 C39 1.541(15) . ?
C38 C41 1.567(19) . ?
C40 C45 1.538(18) . ?
C39 C43 1.540(19) . ?
C41 C46 1.51(2) . ?
C41 C42 1.514(18) . ?
C46 C45 1.556(19) . ?
C45 C44 1.545(19) . ?
C44 C43 1.52(2) . ?
C43 C42 1.54(2) . ?
Au2 Cl1 2.279(4) . ?
Au2 Cl2 2.270(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Se2 Au1 Se1 179.34(5) . . ?
C1 Se1 Au1 100.5(3) . . ?
C24 Se2 Au1 100.8(3) . . ?
C1 N1 C2 108.6(9) . . ?
C1 N1 C4 128.5(9) . . ?
C2 N1 C4 122.9(9) . . ?
C1 N2 C3 108.2(9) . . ?
C1 N2 C14 128.2(9) . . ?
C3 N2 C14 123.6(9) . . ?
C25 N3 C24 106.6(9) . . ?
C25 N3 C27 123.3(9) . . ?
C24 N3 C27 130.0(9) . . ?
C26 N4 C37 121.6(9) . . ?
C24 N4 C26 107.2(9) . . ?
C24 N4 C37 131.2(9) . . ?
C26 C25 N3 109.4(10) . . ?
C25 C26 N4 107.7(10) . . ?
N3 C24 Se2 124.7(8) . . ?
N4 C24 Se2 126.1(8) . . ?
N4 C24 N3 109.1(9) . . ?
N1 C1 Se1 125.9(8) . . ?
N1 C1 N2 106.9(9) . . ?
N2 C1 Se1 127.3(7) . . ?
C3 C2 N1 107.6(9) . . ?
C2 C3 N2 108.7(9) . . ?
N1 C4 C5 109.0(9) . . ?
N1 C4 C6 109.9(9) . . ?
N1 C4 C7 111.1(9) . . ?
C6 C4 C5 108.2(9) . . ?
C7 C4 C5 108.0(9) . . ?
C7 C4 C6 110.6(9) . . ?
C8 C5 C4 110.2(9) . . ?
C10 C6 C4 109.9(9) . . ?
C12 C7 C4 109.5(9) . . ?
C5 C8 C9 108.1(9) . . ?
C5 C8 C13 110.8(9) . . ?
C9 C8 C13 110.3(9) . . ?
C10 C9 C8 109.6(9) . . ?
C6 C10 C11 108.8(9) . . ?
C9 C10 C6 110.2(9) . . ?
C9 C10 C11 108.9(9) . . ?
C10 C11 C12 110.2(9) . . ?
C7 C12 C11 109.9(9) . . ?
C13 C12 C7 110.2(9) . . ?
C13 C12 C11 109.0(9) . . ?
C12 C13 C8 108.0(9) . . ?
N2 C14 C15 108.5(9) . . ?
N2 C14 C16 110.2(9) . . ?
N2 C14 C17 109.6(9) . . ?
C15 C14 C17 108.2(10) . . ?
C16 C14 C15 108.7(9) . . ?
C16 C14 C17 111.5(9) . . ?
C14 C15 C18 109.7(10) . . ?
C14 C16 C20 109.8(9) . . ?
C22 C17 C14 108.6(10) . . ?
C15 C18 C23 107.6(9) . . ?
C19 C18 C15 110.7(9) . . ?
C19 C18 C23 108.9(10) . . ?
C18 C19 C20 109.9(10) . . ?
C16 C20 C19 108.9(9) . . ?
C21 C20 C16 109.4(10) . . ?
C21 C20 C19 109.1(9) . . ?
C22 C21 C20 110.9(9) . . ?
C17 C22 C23 109.3(10) . . ?
C21 C22 C17 109.7(10) . . ?
C21 C22 C23 110.0(10) . . ?
C22 C23 C18 109.3(9) . . ?
N3 C27 C28 109.9(9) . . ?
N3 C27 C29 111.7(9) . . ?
N3 C27 C30 108.0(8) . . ?
C29 C27 C28 110.3(9) . . ?
C29 C27 C30 107.6(9) . . ?
C30 C27 C28 109.3(9) . . ?
C31 C28 C27 109.1(9) . . ?
C33 C29 C27 109.5(9) . . ?
C27 C30 C35 110.8(9) . . ?
C28 C31 C32 109.4(9) . . ?
C28 C31 C36 111.6(9) . . ?
C32 C31 C36 108.1(9) . . ?
C31 C32 C33 110.0(9) . . ?
C29 C33 C32 109.5(9) . . ?
C34 C33 C29 109.9(9) . . ?
C34 C33 C32 109.2(9) . . ?
C33 C34 C35 109.3(9) . . ?
C34 C35 C30 108.6(10) . . ?
C34 C35 C36 110.4(9) . . ?
C36 C35 C30 108.9(9) . . ?
C31 C36 C35 108.9(9) . . ?
N4 C37 C38 108.7(9) . . ?
N4 C37 C40 110.3(9) . . ?
N4 C37 C39 109.6(9) . . ?
C38 C37 C39 107.1(10) . . ?
C40 C37 C38 109.0(10) . . ?
C40 C37 C39 111.9(10) . . ?
C37 C38 C41 108.5(10) . . ?
C37 C40 C45 110.8(10) . . ?
C37 C39 C43 109.2(10) . . ?
C46 C41 C38 109.6(11) . . ?
C46 C41 C42 111.7(13) . . ?
C42 C41 C38 109.4(12) . . ?
C41 C46 C45 109.4(11) . . ?
C40 C45 C46 107.7(11) . . ?
C40 C45 C44 108.4(12) . . ?
C44 C45 C46 109.7(12) . . ?
C43 C44 C45 110.1(12) . . ?
C44 C43 C39 109.5(11) . . ?
C44 C43 C42 111.0(13) . . ?
C42 C43 C39 108.7(12) . . ?
C41 C42 C43 108.4(11) . . ?
Cl2 Au2 Cl1 177.93(13) . . ?

_olex2_date_sample_data_collection 2020-01-21
_olex2_exptl_crystal_mounting_method 'mounted on a LithoLoop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.237
_oxdiff_exptl_absorpt_empirical_full_min 0.546

####################################################################### 
# 
# 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_ms009
_database_code_depnum_ccdc_archive 'CCDC 1997590'
loop_
_audit_author_name
_audit_author_address
'Marina Saab'
;Ghent University
Belgium
;
_audit_update_record             
;
2020-04-17 deposited with the CCDC.	2020-08-11 downloaded from the CCDC.
;
_audit_creation_date             2019-12-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H40 N2 Se'
_chemical_formula_sum            'C29 H40 N2 Se'
_chemical_formula_weight         495.59
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C29 H40 N2 Se'
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'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.0893(5)
_cell_length_b                   16.9648(8)
_cell_length_c                   13.0385(5)
_cell_angle_alpha                90
_cell_angle_beta                 100.140(4)
_cell_angle_gamma                90
_cell_volume                     2632.3(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4886
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      74.1640
_cell_measurement_theta_min      4.5150
_shelx_estimated_absorpt_T_max   0.913
_shelx_estimated_absorpt_T_min   0.794
_exptl_absorpt_coefficient_mu    2.048
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.844
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1048
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 -8 -5 0.0283
-7 -3 5 0.0752
1 7 6 0.0374
7 3 -4 0.0110
-4 -8 -4 0.0246
3 -9 3 0.0302
5 6 4 0.0270
-3 9 -3 0.0254
1 -8 5 0.0396

_exptl_crystal_size_max          0.118
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.045
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-2.7392 -7.6692 -4.6947 -0.0393 -0.1600 0.9863
-6.7517 -2.5862 5.0550 0.2186 0.9146 0.3402
0.5426 6.8662 6.3784 0.1112 0.4607 -0.8806
6.8785 3.3564 -4.4146 -0.2088 -0.8739 -0.4390
-3.7189 -7.8450 -3.5960 0.0093 -0.0010 1.0000
2.8346 -9.2462 2.8497 0.9513 -0.2275 0.2079
4.5126 5.7363 4.3905 0.2269 -0.0555 -0.9723
-2.6460 9.4889 -2.6663 -0.9420 0.2252 -0.2487
0.9806 -7.9804 5.0256 0.9513 0.1043 0.1250

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0730
_diffrn_reflns_av_unetI/netI     0.0640
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.932
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19740
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.906
_diffrn_reflns_theta_min         4.319
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00 -16.00   1.00   15.00    --  -40.93 -38.00 -90.00   99
  2  ω    -65.00  33.00   1.00   15.00    --  -40.93  38.00  90.00   98
  3  ω    -82.00  39.00   1.00   15.00    --  -40.93  19.00-120.00  121
  4  ω     38.00 139.00   1.00   60.00    --  110.38 -61.00  60.00  101
  5  ω     82.00 178.00   1.00   60.00    --  110.38  30.00 -30.00   96
  6  ω     81.00 178.00   1.00   60.00    --  110.38  61.00-150.00   97
  7  ω    108.00 117.00   1.00   60.00    --  110.38-125.00  30.00    9
  8  ω     37.00  39.00   1.00   60.00    --  110.38 -45.00 -30.00    2
  9  ω    163.00 178.00   1.00   60.00    --  110.38 125.00 150.00   15
 10  ω   -113.00-111.00   1.00   15.00    --  -40.93 -60.00  95.00    2
 11  ω   -113.00 -13.00   1.00   15.00    --  -40.93 -57.00-180.00  100
 12  ω     57.00 130.00   1.00   15.00    --   40.93 178.00  30.00   73
 13  ω      8.00 117.00   1.00   15.00    --   40.93  77.00  30.00  109
 14  ω     28.00 109.00   1.00   60.00    --  110.38 -94.00-120.00   81
 15  ω     81.00 178.00   1.00   60.00    --  110.38  61.00 150.00   97
 16  ω     29.00 163.00   1.00   60.00    --  110.38 -15.00 150.00  134
 17  ω     85.00 178.00   1.00   60.00    --  110.38  45.00 -90.00   93
 18  ω     57.00 130.00   1.00   15.00    --   40.93 178.00-120.00   73
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0515461000
_diffrn_orient_matrix_UB_12      -0.0623723000
_diffrn_orient_matrix_UB_13      0.0801845000
_diffrn_orient_matrix_UB_21      -0.0937826000
_diffrn_orient_matrix_UB_22      0.0154471000
_diffrn_orient_matrix_UB_23      0.0635736000
_diffrn_orient_matrix_UB_31      -0.0728188000
_diffrn_orient_matrix_UB_32      -0.0641612000
_diffrn_orient_matrix_UB_33      -0.0627939000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3779
_reflns_number_total             5122
_reflns_odcompleteness_completeness 97.10
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.704
_refine_diff_density_min         -1.212
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         5122
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0522
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0670P)²+0.4211P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1252
_refine_ls_wR_factor_ref         0.1384
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C24(H24), C27(H27)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Se1 Se 0.66342(3) 0.51329(2) 0.75050(3) 0.02971(13) Uani 1 1 d . . . . .
N1 N 0.6433(2) 0.67177(17) 0.8239(2) 0.0238(6) Uani 1 1 d . . . . .
N2 N 0.6989(2) 0.66878(17) 0.6749(2) 0.0242(6) Uani 1 1 d . . . . .
C1 C 0.6683(3) 0.6218(2) 0.7498(3) 0.0244(7) Uani 1 1 d . . . . .
C2 C 0.6934(3) 0.7481(2) 0.7017(3) 0.0260(7) Uani 1 1 d . . . . .
C3 C 0.6587(3) 0.7500(2) 0.7959(3) 0.0249(7) Uani 1 1 d . . . . .
C4 C 0.6371(3) 0.8173(2) 0.8623(3) 0.0320(8) Uani 1 1 d . . . . .
H4A H 0.556964 0.819223 0.866207 0.048 Uiso 1 1 calc GR . . . .
H4B H 0.659218 0.866493 0.832186 0.048 Uiso 1 1 calc GR . . . .
H4C H 0.680991 0.810520 0.932519 0.048 Uiso 1 1 calc GR . . . .
C5 C 0.7253(3) 0.8121(2) 0.6353(3) 0.0309(8) Uani 1 1 d . . . . .
H5A H 0.804535 0.806291 0.629141 0.046 Uiso 1 1 calc GR . . . .
H5B H 0.714054 0.863223 0.666881 0.046 Uiso 1 1 calc GR . . . .
H5C H 0.678480 0.809071 0.565963 0.046 Uiso 1 1 calc GR . . . .
C6 C 0.6031(3) 0.6458(2) 0.9161(2) 0.0243(7) Uani 1 1 d . . . . .
C7 C 0.4870(3) 0.6405(2) 0.9128(3) 0.0262(7) Uani 1 1 d . . . . .
C8 C 0.4501(3) 0.6097(2) 1.0005(3) 0.0322(8) Uani 1 1 d . . . . .
H8 H 0.371949 0.602579 0.999138 0.039 Uiso 1 1 calc R . . . .
C9 C 0.5250(3) 0.5898(2) 1.0883(3) 0.0321(8) Uani 1 1 d . . . . .
H9 H 0.498136 0.569964 1.147521 0.038 Uiso 1 1 calc R . . . .
C10 C 0.6397(3) 0.5982(2) 1.0915(3) 0.0303(8) Uani 1 1 d . . . . .
H10 H 0.690642 0.584762 1.153125 0.036 Uiso 1 1 calc R . . . .
C11 C 0.6808(3) 0.6264(2) 1.0043(3) 0.0277(7) Uani 1 1 d . . . . .
C12 C 0.8072(3) 0.6312(3) 1.0087(3) 0.0362(9) Uani 1 1 d . . . . .
H12 H 0.821047 0.655187 0.942057 0.043 Uiso 1 1 calc R . . . .
C13 C 0.8638(3) 0.6833(3) 1.0986(3) 0.0431(10) Uani 1 1 d . . . . .
H13A H 0.831367 0.736383 1.090667 0.065 Uiso 1 1 calc GR . . . .
H13B H 0.944620 0.686279 1.097757 0.065 Uiso 1 1 calc GR . . . .
H13C H 0.851746 0.660720 1.164896 0.065 Uiso 1 1 calc GR . . . .
C14 C 0.8597(3) 0.5488(3) 1.0179(4) 0.0474(11) Uani 1 1 d . . . . .
H14A H 0.848001 0.524401 1.083265 0.071 Uiso 1 1 calc GR . . . .
H14B H 0.940407 0.553000 1.017313 0.071 Uiso 1 1 calc GR . . . .
H14C H 0.824199 0.516386 0.959029 0.071 Uiso 1 1 calc GR . . . .
C15 C 0.4013(3) 0.6642(2) 0.8184(3) 0.0305(8) Uani 1 1 d . . . . .
H15 H 0.442722 0.689819 0.767315 0.037 Uiso 1 1 calc R . . . .
C16 C 0.3392(3) 0.5925(3) 0.7649(3) 0.0365(9) Uani 1 1 d . . . . .
H16A H 0.393702 0.555266 0.745011 0.055 Uiso 1 1 calc GR . . . .
H16B H 0.287279 0.609609 0.702532 0.055 Uiso 1 1 calc GR . . . .
H16C H 0.296833 0.566669 0.813030 0.055 Uiso 1 1 calc GR . . . .
C17 C 0.3182(3) 0.7243(3) 0.8478(3) 0.0410(9) Uani 1 1 d . . . . .
H17A H 0.269894 0.743720 0.784563 0.062 Uiso 1 1 calc GR . . . .
H17B H 0.359611 0.768594 0.884719 0.062 Uiso 1 1 calc GR . . . .
H17C H 0.271838 0.699298 0.893145 0.062 Uiso 1 1 calc GR . . . .
C18 C 0.7289(3) 0.6378(2) 0.5802(2) 0.0235(7) Uani 1 1 d . . . . .
C19 C 0.6442(3) 0.6303(2) 0.4930(3) 0.0263(7) Uani 1 1 d . . . . .
C20 C 0.6726(3) 0.5923(2) 0.4061(3) 0.0303(8) Uani 1 1 d . . . . .
H20 H 0.617002 0.585077 0.345548 0.036 Uiso 1 1 calc R . . . .
C21 C 0.7810(3) 0.5652(2) 0.4072(3) 0.0319(8) Uani 1 1 d . . . . .
H21 H 0.797973 0.537420 0.348641 0.038 Uiso 1 1 calc R . . . .
C22 C 0.8639(3) 0.5778(2) 0.4917(3) 0.0326(8) Uani 1 1 d . . . . .
H22 H 0.938472 0.561054 0.489462 0.039 Uiso 1 1 calc R . . . .
C23 C 0.8406(3) 0.6150(2) 0.5814(3) 0.0278(7) Uani 1 1 d . . . . .
C24 C 0.9329(3) 0.6294(3) 0.6731(3) 0.0349(9) Uani 1 1 d . . . . .
H24 H 0.900380 0.661177 0.725153 0.042 Uiso 1 1 calc R . . . .
C25 C 1.0279(3) 0.6784(3) 0.6397(3) 0.0420(10) Uani 1 1 d . . . . .
H25A H 1.064274 0.647476 0.591515 0.063 Uiso 1 1 calc GR . . . .
H25B H 1.083448 0.692068 0.701380 0.063 Uiso 1 1 calc GR . . . .
H25C H 0.996491 0.726711 0.605125 0.063 Uiso 1 1 calc GR . . . .
C26 C 0.9795(3) 0.5532(3) 0.7269(3) 0.0469(11) Uani 1 1 d . . . . .
H26A H 0.918848 0.524479 0.751469 0.070 Uiso 1 1 calc GR . . . .
H26B H 1.038456 0.565964 0.786280 0.070 Uiso 1 1 calc GR . . . .
H26C H 1.011056 0.520322 0.677343 0.070 Uiso 1 1 calc GR . . . .
C27 C 0.5263(3) 0.6619(2) 0.4910(3) 0.0303(8) Uani 1 1 d . . . . .
H27 H 0.531134 0.701880 0.547958 0.036 Uiso 1 1 calc R . . . .
C28 C 0.4451(3) 0.5980(3) 0.5135(3) 0.0378(9) Uani 1 1 d . . . . .
H28A H 0.435047 0.559078 0.457143 0.057 Uiso 1 1 calc GR . . . .
H28B H 0.372353 0.621967 0.518288 0.057 Uiso 1 1 calc GR . . . .
H28C H 0.475536 0.572038 0.579576 0.057 Uiso 1 1 calc GR . . . .
C29 C 0.4812(3) 0.7039(3) 0.3892(3) 0.0420(10) Uani 1 1 d . . . . .
H29A H 0.533420 0.745760 0.377563 0.063 Uiso 1 1 calc GR . . . .
H29B H 0.407648 0.726921 0.392896 0.063 Uiso 1 1 calc GR . . . .
H29C H 0.473415 0.666045 0.331604 0.063 Uiso 1 1 calc GR . . . .


_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
Se1 C1 1.842(4) . ?
N1 C1 1.359(4) . ?
N1 C3 1.397(5) . ?
N1 C6 1.443(4) . ?
N2 C1 1.360(4) . ?
N2 C2 1.395(5) . ?
N2 C18 1.447(4) . ?
C2 C3 1.367(4) . ?
C2 C5 1.481(5) . ?
C3 C4 1.483(5) . ?
C6 C7 1.399(4) . ?
C6 C11 1.390(5) . ?
C7 C8 1.399(4) . ?
C7 C15 1.517(5) . ?
C8 C9 1.372(5) . ?
C9 C10 1.386(5) . ?
C10 C11 1.404(4) . ?
C11 C12 1.521(4) . ?
C12 C13 1.530(6) . ?
C12 C14 1.530(6) . ?
C15 C16 1.532(5) . ?
C15 C17 1.528(5) . ?
C18 C19 1.395(5) . ?
C18 C23 1.402(4) . ?
C19 C20 1.398(4) . ?
C19 C27 1.518(4) . ?
C20 C21 1.387(5) . ?
C21 C22 1.369(5) . ?
C22 C23 1.400(5) . ?
C23 C24 1.505(5) . ?
C24 C25 1.542(5) . ?
C24 C26 1.530(6) . ?
C27 C28 1.525(5) . ?
C27 C29 1.521(5) . ?

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
C1 N1 C3 110.5(3) . . ?
C1 N1 C6 123.5(3) . . ?
C3 N1 C6 126.0(3) . . ?
C1 N2 C2 110.8(3) . . ?
C1 N2 C18 122.7(3) . . ?
C2 N2 C18 126.5(3) . . ?
N1 C1 Se1 127.5(2) . . ?
N1 C1 N2 105.5(3) . . ?
N2 C1 Se1 127.0(2) . . ?
N2 C2 C5 122.2(3) . . ?
C3 C2 N2 106.4(3) . . ?
C3 C2 C5 131.4(3) . . ?
N1 C3 C4 122.2(3) . . ?
C2 C3 N1 106.8(3) . . ?
C2 C3 C4 131.0(3) . . ?
C7 C6 N1 118.5(3) . . ?
C11 C6 N1 118.9(3) . . ?
C11 C6 C7 122.6(3) . . ?
C6 C7 C15 123.1(3) . . ?
C8 C7 C6 117.4(3) . . ?
C8 C7 C15 119.4(3) . . ?
C9 C8 C7 121.1(3) . . ?
C8 C9 C10 120.6(3) . . ?
C9 C10 C11 120.4(3) . . ?
C6 C11 C10 117.8(3) . . ?
C6 C11 C12 123.2(3) . . ?
C10 C11 C12 119.0(3) . . ?
C11 C12 C13 111.8(3) . . ?
C11 C12 C14 110.7(3) . . ?
C13 C12 C14 110.1(3) . . ?
C7 C15 C16 111.7(3) . . ?
C7 C15 C17 111.0(3) . . ?
C17 C15 C16 110.7(3) . . ?
C19 C18 N2 118.0(3) . . ?
C19 C18 C23 123.5(3) . . ?
C23 C18 N2 118.5(3) . . ?
C18 C19 C20 116.9(3) . . ?
C18 C19 C27 122.3(3) . . ?
C20 C19 C27 120.8(3) . . ?
C21 C20 C19 120.7(3) . . ?
C22 C21 C20 120.9(3) . . ?
C21 C22 C23 121.0(3) . . ?
C18 C23 C24 122.8(3) . . ?
C22 C23 C18 116.8(3) . . ?
C22 C23 C24 120.4(3) . . ?
C23 C24 C25 110.4(3) . . ?
C23 C24 C26 112.9(4) . . ?
C26 C24 C25 110.6(3) . . ?
C19 C27 C28 112.4(3) . . ?
C19 C27 C29 111.8(3) . . ?
C29 C27 C28 110.9(3) . . ?

_olex2_date_sample_data_collection 2018-12-04
_olex2_exptl_crystal_mounting_method 'mounted on nylon loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 2.409
_oxdiff_exptl_absorpt_empirical_full_min 0.416
####################################################################### 
# 
# 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_ms045
_database_code_depnum_ccdc_archive 'CCDC 1997597'
loop_
_audit_author_name
_audit_author_address
'Marina Saab'
;Ghent University
Belgium
;
_audit_update_record             
;
2020-04-17 deposited with the CCDC.	2020-08-11 downloaded from the CCDC.
;
_audit_creation_date             2020-03-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H76 Ag N4 Se2, Ag Cl2, 2(C H2 Cl2)'
_chemical_formula_sum            'C56 H80 Ag2 Cl6 N4 Se2'
_chemical_formula_weight         1395.60
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C27 H38 Ag N2 Se Cl2'
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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.4825(2)
_cell_length_b                   25.6926(4)
_cell_length_c                   12.1018(2)
_cell_angle_alpha                90
_cell_angle_beta                 110.519(2)
_cell_angle_gamma                90
_cell_volume                     3052.51(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    23005
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      29.4370
_cell_measurement_theta_min      3.1630
_shelx_estimated_absorpt_T_max   0.831
_shelx_estimated_absorpt_T_min   0.729
_exptl_absorpt_coefficient_mu    2.135
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.720
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1416
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
4 -32 -8 0.0405
-7 -31 7 0.0596
-3 9 -14 0.0437
8 30 -4 0.0312
4 -3 14 0.0869
-9 -28 6 0.0558
-11 23 8 0.0394
10 -22 -11 0.0561

_exptl_crystal_size_max          0.158
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.09
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
3.9920 -31.9166 -7.9879 -0.9305 -0.2969 -0.2330
-7.0789 -30.5660 6.7312 -0.7851 0.6018 0.1465
-2.6659 9.1462 -14.1075 0.1708 -0.1323 -0.9764
8.0034 30.3692 -4.2356 0.7930 -0.6077 0.0435
4.2340 -3.4900 13.5144 -0.0220 0.0184 0.9996
-8.9641 -27.9381 5.9724 -0.7142 0.6885 0.0121
-10.9708 22.9314 7.9778 0.6965 0.7154 -0.0605
9.9711 -21.9358 -10.9733 -0.6854 -0.7165 -0.1643

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.887
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            36467
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.805
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.751
_diffrn_reflns_theta_min         2.611
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.887
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -14.00  85.00   1.00  105.00    --   10.40  38.00 -90.00   99
  2  ω    -64.00  35.00   1.00  105.00    --   10.40 -38.00  90.00   99
  3  ω    -20.00  30.00   1.00  105.00    --  -11.11 -99.00  30.00   50
  4  ω    -66.00  43.00   1.00  105.00    --   10.40 -77.00 -60.00  109
  5  ω    -14.00  11.00   1.00  105.00    --   10.40  38.00  60.00   25
  6  ω    -70.00 -27.00   1.00  105.00    --  -11.11 131.00-153.03   43
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0017928000
_diffrn_orient_matrix_UB_12      0.0274236000
_diffrn_orient_matrix_UB_13      0.0060147000
_diffrn_orient_matrix_UB_21      -0.0568374000
_diffrn_orient_matrix_UB_22      -0.0024450000
_diffrn_orient_matrix_UB_23      0.0185355000
_diffrn_orient_matrix_UB_31      0.0445581000
_diffrn_orient_matrix_UB_32      -0.0020137000
_diffrn_orient_matrix_UB_33      0.0594850000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.780
_reflns_Friedel_fraction_full    0.928
_reflns_Friedel_fraction_max     0.721
_reflns_number_gt                13186
_reflns_number_total             14022
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.703
_refine_diff_density_min         -0.727
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.444(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     648
_refine_ls_number_reflns         14022
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0264
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0252P)²+1.3293P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0557
_refine_ls_wR_factor_ref         0.0572
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.556(6)
 0.444(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Ternary CH refined with riding coordinates:
 C37(H37), C40(H40), C52(H52), C22(H22), C13(H13), C49(H49), C25(H25), C10(H10)
3.b Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C3(H3A,H3B), C2(H2A,H2B), C30(H30A,H30B), C56(H56A,H56B),
 C55(H55A,H55B)
3.c Aromatic/amide H refined with riding coordinates:
 C47(H47), C35(H35), C6(H6), C18(H18), C8(H8), C7(H7), C19(H19), C34(H34),
 C33(H33), C20(H20), C46(H46), C45(H45)
3.d Idealised Me refined as rotating group:
 C51(H51A,H51B,H51C), C54(H54A,H54B,H54C), C12(H12A,H12B,H12C), C26(H26A,H26B,
 H26C), C15(H15A,H15B,H15C), C24(H24B,H24A,H24C), C42(H42A,H42B,H42C), C23(H23A,
 H23B,H23C), C11(H11A,H11B,H11C), C27(H27A,H27B,H27C), C53(H53A,H53B,H53C),
 C39(H39A,H39B,H39C), C50(H50A,H50B,H50C), C14(H14A,H14B,H14C), C38(H38A,H38B,
 H38C), C41(H41A,H41B,H41C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Ag1 Ag 0.50772(3) 0.48924(2) 0.52474(2) 0.01568(6) Uani 1 1 d . . . . .
Se1 Se 0.69288(4) 0.51649(2) 0.70810(3) 0.01510(8) Uani 1 1 d . . . . .
Se2 Se 0.31946(4) 0.46326(2) 0.34247(3) 0.01518(8) Uani 1 1 d . . . . .
N4 N 0.3753(3) 0.35954(12) 0.4393(3) 0.0126(6) Uani 1 1 d . . . . .
N1 N 0.6348(3) 0.61873(12) 0.6021(3) 0.0112(6) Uani 1 1 d . . . . .
N3 N 0.2344(3) 0.36356(12) 0.2564(3) 0.0123(6) Uani 1 1 d . . . . .
N2 N 0.7759(3) 0.61752(13) 0.7856(3) 0.0122(6) Uani 1 1 d . . . . .
C51 C 0.1531(4) 0.34579(17) 0.6311(4) 0.0232(9) Uani 1 1 d . . . . .
H51A H 0.192915 0.312868 0.618076 0.035 Uiso 1 1 calc GR . . . .
H51B H 0.053697 0.344067 0.594367 0.035 Uiso 1 1 calc GR . . . .
H51C H 0.178076 0.351859 0.715991 0.035 Uiso 1 1 calc GR . . . .
C54 C 0.7322(6) 0.3901(2) 0.4937(5) 0.0436(14) Uani 1 1 d . . . . .
H54A H 0.660972 0.413401 0.444425 0.065 Uiso 1 1 calc GR . . . .
H54B H 0.781873 0.374974 0.446324 0.065 Uiso 1 1 calc GR . . . .
H54C H 0.795448 0.409755 0.559593 0.065 Uiso 1 1 calc GR . . . .
C12 C 0.5464(4) 0.55404(19) 0.9576(4) 0.0285(10) Uani 1 1 d . . . . .
H12A H 0.564136 0.525472 0.911257 0.043 Uiso 1 1 calc GR . . . .
H12B H 0.448815 0.562044 0.928266 0.043 Uiso 1 1 calc GR . . . .
H12C H 0.575020 0.543721 1.040690 0.043 Uiso 1 1 calc GR . . . .
C26 C 0.8662(4) 0.53184(18) 0.4597(4) 0.0298(10) Uani 1 1 d . . . . .
H26A H 0.828796 0.505447 0.498370 0.045 Uiso 1 1 calc GR . . . .
H26B H 0.965456 0.532996 0.497727 0.045 Uiso 1 1 calc GR . . . .
H26C H 0.842601 0.522970 0.376158 0.045 Uiso 1 1 calc GR . . . .
C37 C -0.0536(4) 0.38361(16) 0.1976(3) 0.0173(8) Uani 1 1 d . . . . .
H37 H 0.010937 0.364937 0.267349 0.021 Uiso 1 1 calc R . . . .
C15 C 1.1163(5) 0.55007(18) 0.8124(4) 0.0324(11) Uani 1 1 d . . . . .
H15A H 1.179351 0.532618 0.882180 0.049 Uiso 1 1 calc GR . . . .
H15B H 1.163712 0.558413 0.757735 0.049 Uiso 1 1 calc GR . . . .
H15C H 1.039163 0.527025 0.773189 0.049 Uiso 1 1 calc GR . . . .
C32 C 0.2299(4) 0.39343(16) 0.0635(3) 0.0161(8) Uani 1 1 d . . . . .
C40 C 0.3804(4) 0.38064(17) 0.0948(3) 0.0197(9) Uani 1 1 d . . . . .
H40 H 0.415743 0.368105 0.178354 0.024 Uiso 1 1 calc R . . . .
C47 C 0.4289(4) 0.40643(16) 0.7422(3) 0.0172(8) Uani 1 1 d . . . . .
H47 H 0.377954 0.419350 0.787573 0.021 Uiso 1 1 calc R . . . .
C35 C -0.0472(4) 0.41680(17) 0.0030(3) 0.0199(8) Uani 1 1 d . . . . .
H35 H -0.140886 0.425324 -0.018096 0.024 Uiso 1 1 calc R . . . .
C29 C 0.3298(4) 0.30471(15) 0.4105(3) 0.0164(8) Uani 1 1 d . . . . .
H29A H 0.270317 0.293459 0.453997 0.020 Uiso 1 1 calc R . . . .
H29B H 0.408573 0.280760 0.429159 0.020 Uiso 1 1 calc R . . . .
C24 C 0.2880(5) 0.58781(19) 0.5564(5) 0.0361(12) Uani 1 1 d . . . . .
H24B H 0.233113 0.603873 0.598145 0.054 Uiso 1 1 calc GR . . . .
H24A H 0.363711 0.568526 0.612679 0.054 Uiso 1 1 calc GR . . . .
H24C H 0.231077 0.563874 0.496170 0.054 Uiso 1 1 calc GR . . . .
C42 C 0.3988(4) 0.33671(18) 0.0167(4) 0.0245(9) Uani 1 1 d . . . . .
H42A H 0.345192 0.306439 0.023603 0.037 Uiso 1 1 calc GR . . . .
H42B H 0.495269 0.327098 0.041950 0.037 Uiso 1 1 calc GR . . . .
H42C H 0.367701 0.348397 -0.065577 0.037 Uiso 1 1 calc GR . . . .
C6 C 1.0565(4) 0.56903(17) 1.0454(3) 0.0205(9) Uani 1 1 d . . . . .
H6 H 1.151254 0.561815 1.069229 0.025 Uiso 1 1 calc R . . . .
C17 C 0.6515(4) 0.58486(15) 0.4192(3) 0.0142(8) Uani 1 1 d . . . . .
C23 C 0.2262(5) 0.66372(19) 0.4203(4) 0.0291(10) Uani 1 1 d . . . . .
H23A H 0.261578 0.689651 0.379112 0.044 Uiso 1 1 calc GR . . . .
H23B H 0.183077 0.681442 0.469855 0.044 Uiso 1 1 calc GR . . . .
H23C H 0.158823 0.641783 0.362437 0.044 Uiso 1 1 calc GR . . . .
C3 C 0.6802(4) 0.67345(14) 0.6255(3) 0.0145(8) Uani 1 1 d . . . . .
H3A H 0.601544 0.697562 0.603936 0.017 Uiso 1 1 calc R . . . .
H3B H 0.740398 0.683266 0.581548 0.017 Uiso 1 1 calc R . . . .
C11 C 0.6042(5) 0.64773(19) 1.0189(4) 0.0296(10) Uani 1 1 d . . . . .
H11A H 0.638129 0.638178 1.102590 0.044 Uiso 1 1 calc GR . . . .
H11B H 0.506708 0.655600 0.993748 0.044 Uiso 1 1 calc GR . . . .
H11C H 0.653398 0.678457 1.007120 0.044 Uiso 1 1 calc GR . . . .
C44 C 0.5836(4) 0.36850(15) 0.6117(3) 0.0154(8) Uani 1 1 d . . . . .
C52 C 0.6675(4) 0.34677(17) 0.5416(4) 0.0199(9) Uani 1 1 d . . . . .
H52 H 0.604375 0.327100 0.472766 0.024 Uiso 1 1 calc R . . . .
C31 C 0.1612(4) 0.38456(15) 0.1423(3) 0.0140(8) Uani 1 1 d . . . . .
C28 C 0.3112(3) 0.39101(15) 0.3496(3) 0.0117(7) Uani 1 1 d . . . . .
C16 C 0.5705(4) 0.60199(15) 0.4818(3) 0.0120(7) Uani 1 1 d . . . . .
C36 C 0.0216(4) 0.39502(16) 0.1128(3) 0.0154(8) Uani 1 1 d . . . . .
C1 C 0.7001(4) 0.58868(15) 0.6950(3) 0.0125(7) Uani 1 1 d . . . . .
C4 C 0.8482(4) 0.59844(15) 0.9022(3) 0.0132(7) Uani 1 1 d . . . . .
C2 C 0.7579(4) 0.67351(15) 0.7590(3) 0.0150(8) Uani 1 1 d . . . . .
H2A H 0.846677 0.691461 0.778971 0.018 Uiso 1 1 calc R . . . .
H2B H 0.704059 0.690282 0.802004 0.018 Uiso 1 1 calc R . . . .
C30 C 0.2511(4) 0.30691(15) 0.2774(3) 0.0147(8) Uani 1 1 d . . . . .
H30A H 0.303801 0.291073 0.232359 0.018 Uiso 1 1 calc R . . . .
H30B H 0.161849 0.289189 0.256507 0.018 Uiso 1 1 calc R . . . .
C18 C 0.5857(4) 0.56980(16) 0.3021(3) 0.0171(8) Uani 1 1 d . . . . .
H18 H 0.637942 0.556615 0.258101 0.021 Uiso 1 1 calc R . . . .
C27 C 0.8649(4) 0.62673(17) 0.4125(4) 0.0233(9) Uani 1 1 d . . . . .
H27A H 0.841646 0.618737 0.328502 0.035 Uiso 1 1 calc GR . . . .
H27B H 0.964172 0.627883 0.450734 0.035 Uiso 1 1 calc GR . . . .
H27C H 0.826234 0.660579 0.420980 0.035 Uiso 1 1 calc GR . . . .
C21 C 0.4283(4) 0.60777(15) 0.4302(3) 0.0126(7) Uani 1 1 d . . . . .
C8 C 0.8521(4) 0.57053(17) 1.0913(3) 0.0208(9) Uani 1 1 d . . . . .
H8 H 0.807770 0.564721 1.146519 0.025 Uiso 1 1 calc R . . . .
C9 C 0.7773(4) 0.59015(16) 0.9792(3) 0.0159(8) Uani 1 1 d . . . . .
C7 C 0.9895(4) 0.55947(18) 1.1228(3) 0.0239(9) Uani 1 1 d . . . . .
H7 H 1.037845 0.545189 1.198305 0.029 Uiso 1 1 calc R . . . .
C22 C 0.3437(4) 0.62972(16) 0.4980(3) 0.0176(8) Uani 1 1 d . . . . .
H22 H 0.404609 0.652409 0.561949 0.021 Uiso 1 1 calc R . . . .
C13 C 1.0644(4) 0.60016(17) 0.8497(3) 0.0206(9) Uani 1 1 d . . . . .
H13 H 0.998469 0.616487 0.777083 0.025 Uiso 1 1 calc R . . . .
C19 C 0.4465(4) 0.57372(16) 0.2493(3) 0.0183(8) Uani 1 1 d . . . . .
H19 H 0.403803 0.563020 0.169629 0.022 Uiso 1 1 calc R . . . .
C53 C 0.7757(5) 0.3095(2) 0.6140(5) 0.0395(13) Uani 1 1 d . . . . .
H53A H 0.845926 0.328783 0.675814 0.059 Uiso 1 1 calc GR . . . .
H53B H 0.817037 0.291987 0.562950 0.059 Uiso 1 1 calc GR . . . .
H53C H 0.734440 0.283517 0.650452 0.059 Uiso 1 1 calc GR . . . .
C34 C 0.0189(4) 0.42638(17) -0.0769(3) 0.0225(9) Uani 1 1 d . . . . .
H34 H -0.029709 0.440922 -0.152058 0.027 Uiso 1 1 calc R . . . .
C33 C 0.1555(4) 0.41459(17) -0.0459(3) 0.0214(9) Uani 1 1 d . . . . .
H33 H 0.199787 0.421116 -0.100848 0.026 Uiso 1 1 calc R . . . .
C20 C 0.3682(4) 0.59315(16) 0.3114(3) 0.0167(8) Uani 1 1 d . . . . .
H20 H 0.272502 0.596623 0.273047 0.020 Uiso 1 1 calc R . . . .
C39 C -0.1760(4) 0.34785(18) 0.1407(4) 0.0249(9) Uani 1 1 d . . . . .
H39A H -0.241378 0.365295 0.072107 0.037 Uiso 1 1 calc GR . . . .
H39B H -0.219855 0.339893 0.198115 0.037 Uiso 1 1 calc GR . . . .
H39C H -0.145107 0.315466 0.115354 0.037 Uiso 1 1 calc GR . . . .
C46 C 0.5703(4) 0.40267(16) 0.7931(3) 0.0186(8) Uani 1 1 d . . . . .
H46 H 0.614989 0.413760 0.872181 0.022 Uiso 1 1 calc R . . . .
C5 C 0.9887(4) 0.58909(16) 0.9326(3) 0.0163(8) Uani 1 1 d . . . . .
C43 C 0.4418(4) 0.37431(15) 0.5605(3) 0.0120(7) Uani 1 1 d . . . . .
C50 C 0.1445(5) 0.44238(18) 0.5931(4) 0.0285(10) Uani 1 1 d . . . . .
H50A H 0.168045 0.449104 0.677666 0.043 Uiso 1 1 calc GR . . . .
H50B H 0.045215 0.440591 0.555334 0.043 Uiso 1 1 calc GR . . . .
H50C H 0.179895 0.470566 0.557496 0.043 Uiso 1 1 calc GR . . . .
C49 C 0.2074(4) 0.39065(16) 0.5758(3) 0.0169(8) Uani 1 1 d . . . . .
H49 H 0.178445 0.383984 0.489019 0.020 Uiso 1 1 calc R . . . .
C14 C 1.1811(4) 0.63921(19) 0.9038(4) 0.0302(10) Uani 1 1 d . . . . .
H14A H 1.144025 0.671725 0.922367 0.045 Uiso 1 1 calc GR . . . .
H14B H 1.226834 0.646217 0.847302 0.045 Uiso 1 1 calc GR . . . .
H14C H 1.246648 0.624528 0.976234 0.045 Uiso 1 1 calc GR . . . .
C25 C 0.8067(4) 0.58466(16) 0.4704(3) 0.0184(8) Uani 1 1 d . . . . .
H25 H 0.834656 0.593144 0.556268 0.022 Uiso 1 1 calc R . . . .
C38 C -0.0964(5) 0.43386(18) 0.2421(4) 0.0309(10) Uani 1 1 d . . . . .
H38A H -0.015886 0.455534 0.279743 0.046 Uiso 1 1 calc GR . . . .
H38B H -0.139972 0.425535 0.299496 0.046 Uiso 1 1 calc GR . . . .
H38C H -0.160806 0.452797 0.175477 0.046 Uiso 1 1 calc GR . . . .
C10 C 0.6268(4) 0.60244(17) 0.9458(3) 0.0198(9) Uani 1 1 d . . . . .
H10 H 0.591756 0.613306 0.861129 0.024 Uiso 1 1 calc R . . . .
C48 C 0.3616(4) 0.39139(15) 0.6252(3) 0.0133(8) Uani 1 1 d . . . . .
C45 C 0.6453(4) 0.38303(16) 0.7296(3) 0.0185(8) Uani 1 1 d . . . . .
H45 H 0.741020 0.379255 0.766755 0.022 Uiso 1 1 calc R . . . .
C41 C 0.4630(4) 0.42901(19) 0.0871(4) 0.0271(10) Uani 1 1 d . . . . .
H41A H 0.559623 0.419772 0.110661 0.041 Uiso 1 1 calc GR . . . .
H41B H 0.451503 0.456071 0.139925 0.041 Uiso 1 1 calc GR . . . .
H41C H 0.430682 0.442049 0.005870 0.041 Uiso 1 1 calc GR . . . .
Ag2 Ag 0.21769(3) 0.74016(2) 0.68247(3) 0.02540(8) Uani 1 1 d . . . . .
Cl1 Cl -0.01713(9) 0.73749(6) 0.62857(11) 0.0375(3) Uani 1 1 d . . . . .
Cl2 Cl 0.45199(9) 0.74287(6) 0.73182(11) 0.0368(3) Uani 1 1 d . . . . .
Cl6 Cl 0.65665(13) 0.25280(6) 0.89729(13) 0.0546(4) Uani 1 1 d . . . . .
Cl5 Cl 0.44776(14) 0.21987(5) 0.67933(11) 0.0472(3) Uani 1 1 d . . . . .
C56 C 0.4886(4) 0.26020(18) 0.8034(4) 0.0303(10) Uani 1 1 d . . . . .
H56A H 0.473183 0.296919 0.777361 0.036 Uiso 1 1 calc R . . . .
H56B H 0.427170 0.252130 0.847354 0.036 Uiso 1 1 calc R . . . .
Cl3 Cl 0.96558(14) 0.76212(6) 0.01503(11) 0.0482(3) Uani 1 1 d . . . . .
Cl4 Cl 0.91195(12) 0.72939(5) 0.22479(11) 0.0423(3) Uani 1 1 d . . . . .
C55 C 0.9919(5) 0.7140(2) 0.1229(4) 0.0364(11) Uani 1 1 d . . . . .
H55A H 1.090901 0.709790 0.165551 0.044 Uiso 1 1 calc R . . . .
H55B H 0.955827 0.680475 0.084320 0.044 Uiso 1 1 calc R . . . .


_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
Ag1 Se1 2.4823(4) . ?
Ag1 Se2 2.4807(4) . ?
Se1 C1 1.865(4) . ?
Se2 C28 1.862(4) . ?
N4 C29 1.489(5) . ?
N4 C28 1.332(5) . ?
N4 C43 1.436(5) . ?
N1 C3 1.479(5) . ?
N1 C16 1.440(5) . ?
N1 C1 1.338(5) . ?
N3 C31 1.430(5) . ?
N3 C28 1.335(5) . ?
N3 C30 1.477(5) . ?
N2 C1 1.331(5) . ?
N2 C4 1.435(5) . ?
N2 C2 1.472(5) . ?
C51 C49 1.539(6) . ?
C54 C52 1.519(7) . ?
C12 C10 1.536(6) . ?
C26 C25 1.518(6) . ?
C37 C36 1.525(5) . ?
C37 C39 1.532(5) . ?
C37 C38 1.525(6) . ?
C15 C13 1.526(6) . ?
C32 C40 1.524(5) . ?
C32 C31 1.401(5) . ?
C32 C33 1.390(6) . ?
C40 C42 1.527(6) . ?
C40 C41 1.536(6) . ?
C47 C46 1.394(5) . ?
C47 C48 1.398(5) . ?
C35 C36 1.388(6) . ?
C35 C34 1.394(6) . ?
C29 C30 1.532(5) . ?
C24 C22 1.513(6) . ?
C6 C7 1.375(6) . ?
C6 C5 1.398(5) . ?
C17 C16 1.392(5) . ?
C17 C18 1.396(5) . ?
C17 C25 1.524(5) . ?
C23 C22 1.534(6) . ?
C3 C2 1.534(5) . ?
C11 C10 1.529(6) . ?
C44 C52 1.525(6) . ?
C44 C43 1.404(5) . ?
C44 C45 1.396(6) . ?
C52 C53 1.509(6) . ?
C31 C36 1.405(5) . ?
C16 C21 1.408(5) . ?
C4 C9 1.397(5) . ?
C4 C5 1.408(5) . ?
C18 C19 1.376(5) . ?
C27 C25 1.527(6) . ?
C21 C22 1.513(5) . ?
C21 C20 1.404(5) . ?
C8 C9 1.401(5) . ?
C8 C7 1.385(6) . ?
C9 C10 1.518(5) . ?
C13 C5 1.508(6) . ?
C13 C14 1.540(6) . ?
C19 C20 1.386(6) . ?
C34 C33 1.380(6) . ?
C46 C45 1.373(6) . ?
C43 C48 1.405(5) . ?
C50 C49 1.531(6) . ?
C49 C48 1.514(5) . ?
Ag2 Cl1 2.3160(9) . ?
Ag2 Cl2 2.3163(9) . ?
Cl6 C56 1.740(4) . ?
Cl5 C56 1.750(4) . ?
Cl3 C55 1.748(5) . ?
Cl4 C55 1.761(5) . ?

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
Se2 Ag1 Se1 178.82(2) . . ?
C1 Se1 Ag1 104.30(11) . . ?
C28 Se2 Ag1 105.23(11) . . ?
C28 N4 C29 110.8(3) . . ?
C28 N4 C43 126.7(3) . . ?
C43 N4 C29 119.3(3) . . ?
C16 N1 C3 118.8(3) . . ?
C1 N1 C3 110.7(3) . . ?
C1 N1 C16 126.7(3) . . ?
C31 N3 C30 122.0(3) . . ?
C28 N3 C31 125.3(3) . . ?
C28 N3 C30 112.0(3) . . ?
C1 N2 C4 125.2(3) . . ?
C1 N2 C2 111.8(3) . . ?
C4 N2 C2 122.1(3) . . ?
C36 C37 C39 111.2(3) . . ?
C36 C37 C38 111.1(3) . . ?
C38 C37 C39 111.3(3) . . ?
C31 C32 C40 122.0(3) . . ?
C33 C32 C40 120.5(4) . . ?
C33 C32 C31 117.4(4) . . ?
C32 C40 C42 110.4(3) . . ?
C32 C40 C41 111.5(4) . . ?
C42 C40 C41 111.4(3) . . ?
C46 C47 C48 120.6(4) . . ?
C36 C35 C34 121.2(4) . . ?
N4 C29 C30 102.8(3) . . ?
C7 C6 C5 121.6(4) . . ?
C16 C17 C18 117.5(3) . . ?
C16 C17 C25 123.2(3) . . ?
C18 C17 C25 119.3(3) . . ?
N1 C3 C2 102.6(3) . . ?
C43 C44 C52 121.4(3) . . ?
C45 C44 C52 121.1(3) . . ?
C45 C44 C43 117.5(4) . . ?
C54 C52 C44 111.4(4) . . ?
C53 C52 C54 109.9(4) . . ?
C53 C52 C44 111.8(4) . . ?
C32 C31 N3 119.2(3) . . ?
C32 C31 C36 122.3(3) . . ?
C36 C31 N3 118.4(3) . . ?
N4 C28 Se2 128.7(3) . . ?
N4 C28 N3 110.5(3) . . ?
N3 C28 Se2 120.8(3) . . ?
C17 C16 N1 119.1(3) . . ?
C17 C16 C21 123.0(3) . . ?
C21 C16 N1 117.7(3) . . ?
C35 C36 C37 120.3(3) . . ?
C35 C36 C31 117.7(4) . . ?
C31 C36 C37 122.0(3) . . ?
N1 C1 Se1 128.4(3) . . ?
N2 C1 Se1 121.0(3) . . ?
N2 C1 N1 110.6(3) . . ?
C9 C4 N2 119.2(3) . . ?
C9 C4 C5 123.5(3) . . ?
C5 C4 N2 117.3(3) . . ?
N2 C2 C3 102.1(3) . . ?
N3 C30 C29 101.8(3) . . ?
C19 C18 C17 121.2(4) . . ?
C16 C21 C22 122.0(3) . . ?
C20 C21 C16 116.8(3) . . ?
C20 C21 C22 121.1(3) . . ?
C7 C8 C9 121.0(4) . . ?
C4 C9 C8 116.9(4) . . ?
C4 C9 C10 122.5(3) . . ?
C8 C9 C10 120.6(4) . . ?
C6 C7 C8 120.4(4) . . ?
C24 C22 C23 109.5(4) . . ?
C21 C22 C24 112.5(3) . . ?
C21 C22 C23 112.2(3) . . ?
C15 C13 C14 111.3(4) . . ?
C5 C13 C15 111.3(4) . . ?
C5 C13 C14 111.4(3) . . ?
C18 C19 C20 120.5(3) . . ?
C33 C34 C35 119.5(4) . . ?
C34 C33 C32 121.8(4) . . ?
C19 C20 C21 120.9(3) . . ?
C45 C46 C47 120.4(4) . . ?
C6 C5 C4 116.4(4) . . ?
C6 C5 C13 120.9(4) . . ?
C4 C5 C13 122.7(3) . . ?
C44 C43 N4 118.8(3) . . ?
C44 C43 C48 122.4(3) . . ?
C48 C43 N4 118.7(3) . . ?
C50 C49 C51 110.3(3) . . ?
C48 C49 C51 110.1(3) . . ?
C48 C49 C50 112.7(3) . . ?
C26 C25 C17 112.3(3) . . ?
C26 C25 C27 110.6(3) . . ?
C17 C25 C27 110.6(3) . . ?
C11 C10 C12 111.2(4) . . ?
C9 C10 C12 111.1(4) . . ?
C9 C10 C11 111.2(3) . . ?
C47 C48 C43 117.5(3) . . ?
C47 C48 C49 119.6(3) . . ?
C43 C48 C49 122.7(3) . . ?
C46 C45 C44 121.3(4) . . ?
Cl1 Ag2 Cl2 178.68(5) . . ?
Cl6 C56 Cl5 112.5(3) . . ?
Cl3 C55 Cl4 112.0(3) . . ?

_olex2_date_sample_data_collection 2019-03-15
_olex2_exptl_crystal_mounting_method 'mounted on a LithoLoop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.156
_oxdiff_exptl_absorpt_empirical_full_min 0.877
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.556(6)
2 0.444(6)

####################################################################### 
# 
# 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_ms031
_database_code_depnum_ccdc_archive 'CCDC 1997594'
loop_
_audit_author_name
_audit_author_address
'Marina Saab'
;Ghent University
Belgium
;
_audit_update_record             
;
2020-04-17 deposited with the CCDC.	2020-08-11 downloaded from the CCDC.
;
_audit_creation_date             2020-01-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C27 H34 Au Cl3 N2 Se), C H2 Cl2'
_chemical_formula_sum            'C55 H70 Au2 Cl8 N4 Se2'
_chemical_formula_weight         1622.61
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C27 H34 Au Cl3 N2 Se'
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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.3254(2)
_cell_length_b                   21.5923(4)
_cell_length_c                   13.5020(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.016(2)
_cell_angle_gamma                90
_cell_volume                     3010.26(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9159
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      29.5070
_cell_measurement_theta_min      3.1940
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.471
_exptl_absorpt_correction_T_max  0.931
_exptl_absorpt_correction_T_min  0.609
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.790
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1580
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-12 11 9 0.0360
6 5 -17 0.0608
2 -30 1 0.0421
10 22 3 0.0455
-8 26 -3 0.0251
4 -21 -13 0.0496
11 17 8 0.0295

_exptl_crystal_size_max          0.214
_exptl_crystal_size_mid          0.138
_exptl_crystal_size_min          0.082
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-11.6669 11.2986 8.9508 0.2020 0.8462 0.4932
6.0000 4.9990 -16.9998 -0.8450 -0.4642 -0.2557
1.9036 -30.1718 0.9826 0.5498 -0.7994 0.2422
9.6928 22.2702 2.6360 -0.2398 0.3503 -0.9054
-7.6207 25.6428 -2.6532 -0.5571 0.8091 0.1872
4.0251 -20.8070 -12.8760 -0.2307 -0.9627 0.1411
10.5334 16.9979 7.6631 0.0766 0.3151 -0.9460

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.822
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18623
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.822
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.617
_diffrn_reflns_theta_min         2.656
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.822
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  51.00   1.00   29.65    --   10.25 -99.00-180.00   71
  2  ω    -83.00  17.00   1.00   29.65    --  -10.95 -57.00 -60.00  100
  3  ω    -20.00  32.00   1.00   29.65    --   10.25 -99.00   0.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0012560000
_diffrn_orient_matrix_UB_12      -0.0166696000
_diffrn_orient_matrix_UB_13      0.0452455000
_diffrn_orient_matrix_UB_21      -0.0290346000
_diffrn_orient_matrix_UB_22      0.0254632000
_diffrn_orient_matrix_UB_23      0.0245465000
_diffrn_orient_matrix_UB_31      -0.0622801000
_diffrn_orient_matrix_UB_32      -0.0122994000
_diffrn_orient_matrix_UB_33      -0.0105549000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6035
_reflns_number_total             6969
_reflns_odcompleteness_completeness 97.01
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.464
_refine_diff_density_min         -1.155
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         6969
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0295
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0203P)²+0.5950P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0570
_refine_ls_wR_factor_ref         0.0610
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: C28(0.5) H28A(0.5) H28B(0.5)
3.a Ternary CH refined with riding coordinates:
 C10(H10), C13(H13), C22(H22), C25(H25)
3.b Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B)
3.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C18(H18), C19(H19), C20(H20)
3.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.58637(2) 0.77308(2) 0.46458(2) 0.01734(5) Uani 1 1 d . . . . .
Se1 Se 0.47928(3) 0.67640(2) 0.47229(3) 0.01993(8) Uani 1 1 d . . . . .
Cl1 Cl 0.70837(8) 0.86059(4) 0.45234(7) 0.02531(19) Uani 1 1 d . . . . .
Cl2 Cl -0.01579(8) 0.78677(4) 0.47625(6) 0.01845(17) Uani 1 1 d . . . . .
Cl3 Cl -0.04336(8) 0.62474(4) 0.46778(6) 0.01987(18) Uani 1 1 d . . . . .
N1 N 0.2340(3) 0.74624(13) 0.47798(19) 0.0132(6) Uani 1 1 d . . . . .
N2 N 0.2145(2) 0.64594(12) 0.47111(18) 0.0135(6) Uani 1 1 d . . . . .
C1 C 0.3015(3) 0.69237(15) 0.4745(2) 0.0131(7) Uani 1 1 d . . . . .
C2 C 0.0896(3) 0.67028(16) 0.4713(2) 0.0139(7) Uani 1 1 d . . . . .
C3 C 0.1007(3) 0.73244(15) 0.4753(2) 0.0136(7) Uani 1 1 d . . . . .
C4 C 0.2859(3) 0.80846(15) 0.4765(2) 0.0144(7) Uani 1 1 d . . . . .
C5 C 0.2950(3) 0.84124(15) 0.5655(2) 0.0150(7) Uani 1 1 d . . . . .
C6 C 0.3430(3) 0.90121(16) 0.5597(2) 0.0190(7) Uani 1 1 d . . . . .
H6 H 0.352562 0.924930 0.618485 0.023 Uiso 1 1 calc R . . . .
C7 C 0.3770(3) 0.92688(16) 0.4698(2) 0.0217(8) Uani 1 1 d . . . . .
H7 H 0.409264 0.968069 0.467694 0.026 Uiso 1 1 calc R . . . .
C8 C 0.3651(3) 0.89373(16) 0.3828(2) 0.0191(7) Uani 1 1 d . . . . .
H8 H 0.387765 0.912614 0.321623 0.023 Uiso 1 1 calc R . . . .
C9 C 0.3200(3) 0.83276(15) 0.3837(2) 0.0142(7) Uani 1 1 d . . . . .
C10 C 0.3064(3) 0.79618(16) 0.2882(2) 0.0189(7) Uani 1 1 d . . . . .
H10 H 0.301288 0.751261 0.305790 0.023 Uiso 1 1 calc R . . . .
C11 C 0.1812(4) 0.8137(2) 0.2348(3) 0.0350(10) Uani 1 1 d . . . . .
H11A H 0.107097 0.805471 0.278220 0.053 Uiso 1 1 calc GR . . . .
H11B H 0.172850 0.789012 0.174180 0.053 Uiso 1 1 calc GR . . . .
H11C H 0.183173 0.857778 0.217686 0.053 Uiso 1 1 calc GR . . . .
C12 C 0.4218(4) 0.8050(2) 0.2193(3) 0.0406(11) Uani 1 1 d . . . . .
H12A H 0.422202 0.847468 0.193856 0.061 Uiso 1 1 calc GR . . . .
H12B H 0.415363 0.775846 0.163819 0.061 Uiso 1 1 calc GR . . . .
H12C H 0.502211 0.797206 0.255872 0.061 Uiso 1 1 calc GR . . . .
C13 C 0.2565(3) 0.81202(17) 0.6640(2) 0.0203(8) Uani 1 1 d . . . . .
H13 H 0.180780 0.784200 0.651653 0.024 Uiso 1 1 calc R . . . .
C14 C 0.3652(5) 0.7728(2) 0.7080(3) 0.0379(11) Uani 1 1 d . . . . .
H14A H 0.388156 0.739724 0.661490 0.057 Uiso 1 1 calc GR . . . .
H14B H 0.336219 0.754577 0.770596 0.057 Uiso 1 1 calc GR . . . .
H14C H 0.441184 0.798985 0.720004 0.057 Uiso 1 1 calc GR . . . .
C15 C 0.2155(4) 0.86045(19) 0.7415(3) 0.0322(9) Uani 1 1 d . . . . .
H15A H 0.291581 0.884147 0.762755 0.048 Uiso 1 1 calc GR . . . .
H15B H 0.177320 0.839448 0.798836 0.048 Uiso 1 1 calc GR . . . .
H15C H 0.151605 0.888607 0.712336 0.048 Uiso 1 1 calc GR . . . .
C16 C 0.2474(3) 0.58099(15) 0.4615(2) 0.0144(7) Uani 1 1 d . . . . .
C17 C 0.2650(3) 0.54667(16) 0.5479(2) 0.0174(7) Uani 1 1 d . . . . .
C18 C 0.3026(3) 0.48527(16) 0.5356(3) 0.0222(8) Uani 1 1 d . . . . .
H18 H 0.318233 0.460314 0.592335 0.027 Uiso 1 1 calc R . . . .
C19 C 0.3176(4) 0.45986(17) 0.4417(3) 0.0268(9) Uani 1 1 d . . . . .
H19 H 0.342550 0.417722 0.434854 0.032 Uiso 1 1 calc R . . . .
C20 C 0.2967(4) 0.49543(17) 0.3585(2) 0.0240(8) Uani 1 1 d . . . . .
H20 H 0.307194 0.477295 0.294887 0.029 Uiso 1 1 calc R . . . .
C21 C 0.2604(3) 0.55722(16) 0.3656(2) 0.0174(7) Uani 1 1 d . . . . .
C22 C 0.2382(3) 0.59601(16) 0.2733(2) 0.0205(8) Uani 1 1 d . . . . .
H22 H 0.209015 0.637873 0.295787 0.025 Uiso 1 1 calc R . . . .
C23 C 0.1307(4) 0.5692(2) 0.2094(3) 0.0383(11) Uani 1 1 d . . . . .
H23A H 0.157490 0.528707 0.183871 0.057 Uiso 1 1 calc GR . . . .
H23B H 0.113265 0.597226 0.153896 0.057 Uiso 1 1 calc GR . . . .
H23C H 0.052052 0.564424 0.249305 0.057 Uiso 1 1 calc GR . . . .
C24 C 0.3610(4) 0.6052(2) 0.2134(3) 0.0447(12) Uani 1 1 d . . . . .
H24A H 0.427749 0.623937 0.255434 0.067 Uiso 1 1 calc GR . . . .
H24B H 0.342919 0.632530 0.157176 0.067 Uiso 1 1 calc GR . . . .
H24C H 0.391573 0.565035 0.189019 0.067 Uiso 1 1 calc GR . . . .
C25 C 0.2461(3) 0.57374(17) 0.6511(2) 0.0194(7) Uani 1 1 d . . . . .
H25 H 0.219758 0.618048 0.643339 0.023 Uiso 1 1 calc R . . . .
C26 C 0.3705(4) 0.5721(2) 0.7118(3) 0.0335(10) Uani 1 1 d . . . . .
H26A H 0.397456 0.529062 0.721523 0.050 Uiso 1 1 calc GR . . . .
H26B H 0.355249 0.591609 0.776300 0.050 Uiso 1 1 calc GR . . . .
H26C H 0.438674 0.594739 0.676552 0.050 Uiso 1 1 calc GR . . . .
C27 C 0.1376(4) 0.54005(19) 0.7055(3) 0.0292(9) Uani 1 1 d . . . . .
H27A H 0.056993 0.543719 0.667586 0.044 Uiso 1 1 calc GR . . . .
H27B H 0.125712 0.558579 0.771147 0.044 Uiso 1 1 calc GR . . . .
H27C H 0.160261 0.496221 0.712797 0.044 Uiso 1 1 calc GR . . . .
Cl4 Cl 0.54590(12) 0.55074(5) 0.93759(10) 0.0514(3) Uani 1 1 d . . . . .
C28 C 0.4185(7) 0.5058(4) 0.9733(5) 0.0289(18) Uani 0.5 1 d . . P . .
H28A H 0.382984 0.484952 0.913899 0.035 Uiso 0.5 1 calc R . P . .
H28B H 0.349867 0.533168 0.999880 0.035 Uiso 0.5 1 calc R . P . .


_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 Se1 2.3647(4) . ?
Au1 Cl1 2.2769(9) . ?
Se1 C1 1.869(3) . ?
Cl2 C3 1.680(3) . ?
Cl3 C2 1.690(3) . ?
N1 C1 1.356(4) . ?
N1 C3 1.409(4) . ?
N1 C4 1.446(4) . ?
N2 C1 1.347(4) . ?
N2 C2 1.393(4) . ?
N2 C16 1.449(4) . ?
C2 C3 1.348(4) . ?
C4 C5 1.397(4) . ?
C4 C9 1.404(4) . ?
C5 C6 1.389(5) . ?
C5 C13 1.525(4) . ?
C6 C7 1.380(5) . ?
C7 C8 1.381(5) . ?
C8 C9 1.397(5) . ?
C9 C10 1.519(4) . ?
C10 C11 1.528(5) . ?
C10 C12 1.524(5) . ?
C13 C14 1.526(5) . ?
C13 C15 1.539(5) . ?
C16 C17 1.394(4) . ?
C16 C21 1.400(4) . ?
C17 C18 1.391(5) . ?
C17 C25 1.523(4) . ?
C18 C19 1.391(5) . ?
C19 C20 1.378(5) . ?
C20 C21 1.389(5) . ?
C21 C22 1.518(4) . ?
C22 C23 1.521(5) . ?
C22 C24 1.517(5) . ?
C25 C26 1.524(5) . ?
C25 C27 1.525(5) . ?
Cl4 C28 1.704(8) . ?
Cl4 C28 1.754(7) 3_667 ?

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
Cl1 Au1 Se1 174.00(3) . . ?
C1 Se1 Au1 107.29(10) . . ?
C1 N1 C3 108.6(3) . . ?
C1 N1 C4 127.3(3) . . ?
C3 N1 C4 123.9(3) . . ?
C1 N2 C2 109.6(3) . . ?
C1 N2 C16 124.6(3) . . ?
C2 N2 C16 125.6(3) . . ?
N1 C1 Se1 131.5(2) . . ?
N2 C1 Se1 121.1(2) . . ?
N2 C1 N1 107.3(3) . . ?
N2 C2 Cl3 122.2(2) . . ?
C3 C2 Cl3 130.5(3) . . ?
C3 C2 N2 107.3(3) . . ?
N1 C3 Cl2 123.5(2) . . ?
C2 C3 Cl2 129.4(3) . . ?
C2 C3 N1 107.1(3) . . ?
C5 C4 N1 118.9(3) . . ?
C5 C4 C9 124.2(3) . . ?
C9 C4 N1 116.9(3) . . ?
C4 C5 C13 121.5(3) . . ?
C6 C5 C4 116.6(3) . . ?
C6 C5 C13 121.9(3) . . ?
C7 C6 C5 121.0(3) . . ?
C6 C7 C8 121.2(3) . . ?
C7 C8 C9 120.7(3) . . ?
C4 C9 C10 122.7(3) . . ?
C8 C9 C4 116.4(3) . . ?
C8 C9 C10 120.9(3) . . ?
C9 C10 C11 110.5(3) . . ?
C9 C10 C12 112.4(3) . . ?
C12 C10 C11 110.1(3) . . ?
C5 C13 C14 112.1(3) . . ?
C5 C13 C15 112.6(3) . . ?
C14 C13 C15 108.4(3) . . ?
C17 C16 N2 118.1(3) . . ?
C17 C16 C21 124.5(3) . . ?
C21 C16 N2 117.4(3) . . ?
C16 C17 C25 123.0(3) . . ?
C18 C17 C16 116.3(3) . . ?
C18 C17 C25 120.7(3) . . ?
C19 C18 C17 121.0(3) . . ?
C20 C19 C18 120.4(3) . . ?
C19 C20 C21 121.4(3) . . ?
C16 C21 C22 122.8(3) . . ?
C20 C21 C16 116.2(3) . . ?
C20 C21 C22 120.9(3) . . ?
C21 C22 C23 111.5(3) . . ?
C24 C22 C21 112.6(3) . . ?
C24 C22 C23 110.9(3) . . ?
C17 C25 C26 112.0(3) . . ?
C17 C25 C27 110.6(3) . . ?
C26 C25 C27 110.4(3) . . ?
C28 Cl4 C28 64.6(4) . 3_667 ?
Cl4 C28 Cl4 115.4(4) . 3_667 ?

_olex2_date_sample_data_collection 2019-07-08
_olex2_exptl_crystal_mounting_method 'mounted on a nylon loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.189
_oxdiff_exptl_absorpt_empirical_full_min 0.899
####################################################################### 
# 
# 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_ms33
_database_code_depnum_ccdc_archive 'CCDC 1997595'
loop_
_audit_author_name
_audit_author_address
'Marina Saab'
;Ghent University
Belgium
;
_audit_update_record             
;
2020-04-17 deposited with the CCDC.	2020-08-11 downloaded from the CCDC.
;
_audit_creation_date             2019-12-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H24 Au Cl N2 Se'
_chemical_formula_sum            'C15 H24 Au Cl N2 Se'
_chemical_formula_weight         543.74
_chemical_melting_point          ?
_chemical_oxdiff_formula         C15H24SeAuClN2
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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   13.5976(3)
_cell_length_b                   14.8217(3)
_cell_length_c                   19.8001(5)
_cell_angle_alpha                90
_cell_angle_beta                 107.901(3)
_cell_angle_gamma                90
_cell_volume                     3797.32(16)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    13230
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      29.4690
_cell_measurement_theta_min      2.6400
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.799
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.620
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.902
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'rect. Prism'
_exptl_crystal_F_000             2064
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
18 6 -5 0.0610
-11 14 18 0.0193
-12 -14 -5 0.0883
17 -3 4 0.0128
-7 12 22 0.0126
-11 -5 -16 0.0087

_exptl_crystal_size_max          0.313
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.027
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
18.0697 6.4752 -4.8439 0.2137 0.8946 0.3925
-11.1099 13.6342 17.9621 0.0279 0.1116 -0.9934
-11.7355 -14.2363 -5.3866 -0.2295 -0.9577 0.1733
16.8836 -2.9706 4.4662 -0.3396 0.8170 0.4661
-6.5480 12.4964 22.2001 -0.1579 0.3834 -0.9100
-10.7131 -4.5742 -16.4602 0.3804 -0.9171 0.1194

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.899
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            21743
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.899
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.728
_diffrn_reflns_theta_min         2.636
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -14.00  85.00   1.00  178.25    --   10.40  38.00  30.00   99
  2  ω    -20.00  51.00   1.00  178.25    --   10.40 -99.00  90.00   71
  3  ω    -31.00  90.00   1.00  178.25    --   10.40  19.00 -60.00  121
  4  ω    -18.00  29.00   1.00  178.25    --   10.40  57.00 120.00   47
  5  ω    -20.00  51.00   1.00  178.25    --   10.40 -99.00 -90.00   71
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0071473000
_diffrn_orient_matrix_UB_12      0.0324053000
_diffrn_orient_matrix_UB_13      -0.0274625000
_diffrn_orient_matrix_UB_21      0.0470452000
_diffrn_orient_matrix_UB_22      0.0212305000
_diffrn_orient_matrix_UB_23      0.0191965000
_diffrn_orient_matrix_UB_31      0.0271975000
_diffrn_orient_matrix_UB_32      -0.0281074000
_diffrn_orient_matrix_UB_33      -0.0171460000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4401
_reflns_number_total             4868
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.615
_refine_diff_density_min         -0.793
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         4868
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0205
_refine_ls_R_factor_gt           0.0173
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0147P)²+2.0416P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0351
_refine_ls_wR_factor_ref         0.0361
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C4(H4), C10(H10)
2.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C11(H11A,
 H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.50226(2) 0.12310(2) 0.71301(2) 0.01654(3) Uani 1 1 d . . . . .
Se1 Se 0.52908(2) 0.11845(2) 0.83710(2) 0.01671(5) Uani 1 1 d . . . . .
Cl1 Cl 0.47330(5) 0.12015(3) 0.59299(3) 0.02661(12) Uani 1 1 d . . . . .
N1 N 0.55242(12) 0.31093(10) 0.86170(9) 0.0145(3) Uani 1 1 d . . . . .
N2 N 0.70052(12) 0.24413(10) 0.87932(9) 0.0150(3) Uani 1 1 d . . . . .
C1 C 0.59751(14) 0.23050(13) 0.85979(10) 0.0142(4) Uani 1 1 d . . . . .
C2 C 0.62832(16) 0.37681(13) 0.88122(12) 0.0186(4) Uani 1 1 d . . . . .
H2 H 0.617672 0.439495 0.886142 0.022 Uiso 1 1 calc R . . . .
C3 C 0.72022(16) 0.33520(13) 0.89193(11) 0.0193(4) Uani 1 1 d . . . . .
H3 H 0.786226 0.363270 0.905594 0.023 Uiso 1 1 calc R . . . .
C4 C 0.77955(15) 0.17326(13) 0.88673(11) 0.0156(4) Uani 1 1 d . . . . .
H4 H 0.746149 0.113672 0.888869 0.019 Uiso 1 1 calc R . . . .
C5 C 0.81923(15) 0.17201(14) 0.82271(11) 0.0181(4) Uani 1 1 d . . . . .
H5A H 0.849033 0.231586 0.817509 0.022 Uiso 1 1 calc R . . . .
H5B H 0.761244 0.159965 0.779122 0.022 Uiso 1 1 calc R . . . .
C6 C 0.90190(16) 0.09871(15) 0.83223(12) 0.0230(5) Uani 1 1 d . . . . .
H6A H 0.869933 0.038716 0.832331 0.028 Uiso 1 1 calc R . . . .
H6B H 0.930127 0.100735 0.791744 0.028 Uiso 1 1 calc R . . . .
C7 C 0.98989(16) 0.11131(14) 0.90147(12) 0.0224(5) Uani 1 1 d . . . . .
H7A H 1.040760 0.061904 0.906978 0.027 Uiso 1 1 calc R . . . .
H7B H 1.025609 0.169159 0.900069 0.027 Uiso 1 1 calc R . . . .
C8 C 0.94773(18) 0.11117(16) 0.96388(13) 0.0290(5) Uani 1 1 d . . . . .
H8A H 1.005086 0.120507 1.008335 0.035 Uiso 1 1 calc R . . . .
H8B H 0.915895 0.051851 0.966915 0.035 Uiso 1 1 calc R . . . .
C9 C 0.86707(16) 0.18560(16) 0.95611(11) 0.0245(5) Uani 1 1 d . . . . .
H9A H 0.838957 0.183262 0.996646 0.029 Uiso 1 1 calc R . . . .
H9B H 0.899811 0.245316 0.956383 0.029 Uiso 1 1 calc R . . . .
C10 C 0.43948(14) 0.32793(13) 0.84286(11) 0.0162(4) Uani 1 1 d . . . . .
H10 H 0.403493 0.268424 0.838948 0.019 Uiso 1 1 calc R . . . .
C11 C 0.41614(17) 0.38231(15) 0.90163(12) 0.0223(5) Uani 1 1 d . . . . .
H11A H 0.457400 0.438555 0.910190 0.027 Uiso 1 1 calc R . . . .
H11B H 0.435832 0.346816 0.946144 0.027 Uiso 1 1 calc R . . . .
C12 C 0.30108(17) 0.40556(16) 0.88069(12) 0.0245(5) Uani 1 1 d . . . . .
H12A H 0.260368 0.349397 0.877063 0.029 Uiso 1 1 calc R . . . .
H12B H 0.287796 0.443809 0.917950 0.029 Uiso 1 1 calc R . . . .
C13 C 0.26657(16) 0.45529(14) 0.80996(12) 0.0205(4) Uani 1 1 d . . . . .
H13A H 0.191781 0.468797 0.797192 0.025 Uiso 1 1 calc R . . . .
H13B H 0.304270 0.513214 0.814316 0.025 Uiso 1 1 calc R . . . .
C14 C 0.28743(16) 0.39842(15) 0.75191(12) 0.0228(5) Uani 1 1 d . . . . .
H14A H 0.265869 0.432172 0.706580 0.027 Uiso 1 1 calc R . . . .
H14B H 0.246124 0.342275 0.745469 0.027 Uiso 1 1 calc R . . . .
C15 C 0.40214(16) 0.37460(13) 0.77073(11) 0.0187(4) Uani 1 1 d . . . . .
H15A H 0.413154 0.334250 0.733863 0.022 Uiso 1 1 calc R . . . .
H15B H 0.442814 0.430291 0.771855 0.022 Uiso 1 1 calc R . . . .


_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 Se1 2.3714(2) . ?
Au1 Cl1 2.2867(6) . ?
Se1 C1 1.8891(19) . ?
N1 C1 1.346(2) . ?
N1 C2 1.387(2) . ?
N1 C10 1.486(2) . ?
N2 C1 1.349(2) . ?
N2 C3 1.384(2) . ?
N2 C4 1.477(2) . ?
C2 C3 1.351(3) . ?
C4 C5 1.523(3) . ?
C4 C9 1.527(3) . ?
C5 C6 1.533(3) . ?
C6 C7 1.529(3) . ?
C7 C8 1.514(3) . ?
C8 C9 1.530(3) . ?
C10 C11 1.527(3) . ?
C10 C15 1.526(3) . ?
C11 C12 1.530(3) . ?
C12 C13 1.523(3) . ?
C13 C14 1.521(3) . ?
C14 C15 1.529(3) . ?

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
Cl1 Au1 Se1 177.061(14) . . ?
C1 Se1 Au1 97.38(6) . . ?
C1 N1 C2 108.96(16) . . ?
C1 N1 C10 125.97(16) . . ?
C2 N1 C10 125.02(16) . . ?
C1 N2 C3 108.92(16) . . ?
C1 N2 C4 125.56(16) . . ?
C3 N2 C4 125.52(16) . . ?
N1 C1 Se1 126.14(14) . . ?
N1 C1 N2 107.52(16) . . ?
N2 C1 Se1 126.30(14) . . ?
C3 C2 N1 107.20(17) . . ?
C2 C3 N2 107.37(17) . . ?
N2 C4 C5 111.04(16) . . ?
N2 C4 C9 110.25(16) . . ?
C5 C4 C9 111.89(16) . . ?
C4 C5 C6 109.90(17) . . ?
C7 C6 C5 111.47(17) . . ?
C8 C7 C6 110.09(18) . . ?
C7 C8 C9 110.90(19) . . ?
C4 C9 C8 109.91(18) . . ?
N1 C10 C11 109.81(16) . . ?
N1 C10 C15 109.42(15) . . ?
C15 C10 C11 112.74(16) . . ?
C10 C11 C12 110.32(18) . . ?
C13 C12 C11 111.01(17) . . ?
C14 C13 C12 110.51(17) . . ?
C13 C14 C15 110.92(18) . . ?
C10 C15 C14 110.70(17) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.100 0.544 0.008 7.3 0.0 ?
2 0.100 0.956 0.508 7.3 0.0 ?
3 0.250 0.143 0.000 129.3 43.8 ?
4 0.250 0.357 0.500 129.3 43.7 ?
5 0.400 0.544 0.992 7.3 0.0 ?
6 0.400 0.956 0.492 7.3 0.0 ?
7 0.600 0.044 0.508 7.3 0.0 ?
8 0.600 0.456 0.008 7.3 0.0 ?
9 0.750 0.643 0.500 129.3 43.8 ?
10 0.750 0.857 0.000 129.3 43.7 ?
11 0.900 0.044 0.492 7.3 0.0 ?
12 0.900 0.456 0.992 7.3 0.0 ?

_olex2_date_sample_data_collection 2019-04-02
_olex2_exptl_crystal_mounting_method 'mounted on a nylon loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.761
_oxdiff_exptl_absorpt_empirical_full_min 0.649
