# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_mo_SS19B_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2162692'
loop_
_audit_author_name
_audit_author_address
'Krishna K. Damodaran'
;University of Iceland
Iceland
;
_audit_update_record             
;
2022-03-28 deposited with the CCDC.	2022-08-15 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT230_mo_SS19B_0m_a       
;
PROBLEM: Hirshfeld Test Diff for    P5       --C3       .        5.3 s.u.  
RESPONSE: presumably due to the vibration of CS2 group or 
unresolved disorder around phosphorus atom
;
_vrf_PLAT911_mo_SS19B_0m_a       
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          2 Report
RESPONSE: These low angle reflections are probably missing due to 
the beamstop
;
# end Validation Reply Form
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C15 H14 K O P S2'
_chemical_formula_weight         344.45

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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.8009(7)
_cell_length_b                   7.8664(5)
_cell_length_c                   19.3106(12)
_cell_angle_alpha                90
_cell_angle_beta                 92.231(2)
_cell_angle_gamma                90
_cell_volume                     1639.47(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9951
_cell_measurement_theta_min      3.20
_cell_measurement_theta_max      33.11

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            RED
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_F_000             712
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.668
_shelx_estimated_absorpt_T_min   0.825
_shelx_estimated_absorpt_T_max   0.930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7136
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0417 before and 0.0385 after correction.
The Ratio of minimum to maximum transmission is 0.9559.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            51135
_diffrn_reflns_av_unetI/netI     0.0136
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.205
_diffrn_reflns_theta_max         33.155
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6241
_reflns_number_gt                5709
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'SAINT V8.35A (Bruker, 2016)'
_computing_cell_refinement       'SAINT V8.35A (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.35A (Bruker, 2016)'
_computing_structure_solution    'SAINT V8.35A (Bruker, 2016)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'MERCURY CSD 4.2.0'
_computing_publication_material  'MERCURY CSD 4.2.0'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0324P)²+0.4713P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6241
_refine_ls_number_parameters     181
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0233
_refine_ls_wR_factor_ref         0.0659
_refine_ls_wR_factor_gt          0.0640
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.40559(2) 0.29904(2) 0.46368(2) 0.01974(4) Uani 1 1 d . . . . .
S2 S 0.61835(2) 0.00592(3) 0.42687(2) 0.02181(5) Uani 1 1 d . . . A 1
C3 C 0.72760(7) 0.05153(10) 0.48796(4) 0.01675(13) Uani 1 1 d . . . A 1
S4 S 0.83619(2) -0.07413(3) 0.52560(2) 0.02521(5) Uani 1 1 d . . . A 1
C10 C 0.73994(11) 0.69653(15) 0.69319(5) 0.0314(2) Uani 1 1 d . . . A 1
H10 H 0.7965 0.7859 0.7041 0.038 Uiso 1 1 calc R U . A 1
C19 C 0.89326(12) 0.2936(2) 0.29912(6) 0.0404(3) Uani 1 1 d . . . A 1
H19 H 0.9091 0.2048 0.2673 0.048 Uiso 1 1 calc R U . A 1
C8 C 0.70047(8) 0.41357(12) 0.64824(4) 0.02004(15) Uani 1 1 d . . . A 1
C15 C 0.87723(7) 0.39066(11) 0.41689(4) 0.01723(13) Uani 1 1 d . . . A 1
C7 C 0.74444(9) 0.25218(12) 0.61528(4) 0.02293(16) Uani 1 1 d . . . A 1
H7A H 0.6929 0.1557 0.6301 0.028 Uiso 1 1 calc R U . A 1
H7B H 0.8313 0.2295 0.6308 0.028 Uiso 1 1 calc R U . A 1
C14 C 0.88069(7) 0.35615(11) 0.49373(4) 0.01703(13) Uani 1 1 d . . . A 1
H14A H 0.8986 0.4632 0.5192 0.020 Uiso 1 1 calc R U . A 1
H14B H 0.9481 0.2746 0.5055 0.020 Uiso 1 1 calc R U . A 1
O6 O 0.62875(5) 0.38195(8) 0.49801(3) 0.01749(11) Uani 1 1 d . . . A 1
P5 P 0.73446(2) 0.26986(3) 0.52059(2) 0.01351(4) Uani 1 1 d . . . A 1
C9 C 0.78239(9) 0.54602(13) 0.66460(5) 0.02435(16) Uani 1 1 d . . . A 1
H9 H 0.8680 0.5333 0.6561 0.029 Uiso 1 1 calc R U . A 1
C20 C 0.90112(9) 0.26100(14) 0.37009(5) 0.02634(18) Uani 1 1 d . . . A 1
H20 H 0.9227 0.1507 0.3865 0.032 Uiso 1 1 calc R U . A 1
C11 C 0.61506(12) 0.71645(15) 0.70587(6) 0.0346(2) Uani 1 1 d . . . A 1
H11 H 0.5861 0.8197 0.7307 0.042 Uiso 1 1 calc R U . A 1
C18 C 0.86277(12) 0.4533(2) 0.27454(6) 0.0456(3) Uani 1 1 d . . . A 1
H18 H 0.8574 0.4743 0.2261 0.055 Uiso 1 1 calc R U . A 1
C12 C 0.53248(11) 0.58582(16) 0.68961(6) 0.0326(2) Uani 1 1 d . . . A 1
H12 H 0.4453 0.5931 0.7050 0.039 Uiso 1 1 calc R U . A 1
C17 C 0.84006(12) 0.58305(18) 0.32077(6) 0.0393(3) Uani 1 1 d . . . A 1
H17 H 0.8199 0.6935 0.3040 0.047 Uiso 1 1 calc R U . A 1
C13 C 0.57468(9) 0.43528(13) 0.66086(5) 0.02553(17) Uani 1 1 d . . . A 1
H13 H 0.5171 0.3362 0.6556 0.031 Uiso 1 1 calc R U . A 1
C16 C 0.84668(9) 0.55212(13) 0.39181(5) 0.02526(17) Uani 1 1 d . . . A 1
H16 H 0.8303 0.6414 0.4233 0.030 Uiso 1 1 calc R U . A 1


_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
K1 O6 2.5593(6) . ?
K1 O6 2.6464(7) 3_666 ?
K1 S4 3.1679(3) 3_656 ?
K1 C12 3.1912(11) 3_666 ?
K1 C13 3.1996(10) 3_666 ?
K1 S2 3.2143(3) 3_656 ?
K1 C3 3.2637(8) 3_656 ?
K1 C11 3.2755(11) 3_666 ?
K1 C8 3.3017(9) 3_666 ?
K1 S2 3.3511(3) . ?
K1 C10 3.3583(10) 3_666 ?
K1 C9 3.3694(9) 3_666 ?
S2 C3 1.6747(9) . ?
S2 K1 3.2142(3) 3_656 ?
C3 S4 1.6777(8) . ?
C3 P5 1.8298(8) . ?
C3 K1 3.2636(8) 3_656 ?
S4 K1 3.1679(3) 3_656 ?
C10 C11 1.3891(18) . ?
C10 C9 1.3917(15) . ?
C10 K1 3.3583(10) 3_666 ?
C10 H10 0.9500 . ?
C19 C18 1.379(2) . ?
C19 C20 1.3935(15) . ?
C19 H19 0.9500 . ?
C8 C9 1.3952(13) . ?
C8 C13 1.4001(13) . ?
C8 C7 1.5053(13) . ?
C8 K1 3.3018(9) 3_666 ?
C15 C20 1.3936(13) . ?
C15 C16 1.3944(13) . ?
C15 C14 1.5073(11) . ?
C7 P5 1.8328(9) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C14 P5 1.8134(8) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
O6 P5 1.4941(6) . ?
O6 K1 2.6464(7) 3_666 ?
P5 K1 3.7305(3) 3_666 ?
C9 K1 3.3694(9) 3_666 ?
C9 H9 0.9500 . ?
C20 H20 0.9500 . ?
C11 C12 1.3886(18) . ?
C11 K1 3.2755(11) 3_666 ?
C11 H11 1.0000 . ?
C18 C17 1.384(2) . ?
C18 H18 0.9500 . ?
C12 C13 1.3921(15) . ?
C12 K1 3.1913(11) 3_666 ?
C12 H12 1.0000 . ?
C17 C16 1.3922(14) . ?
C17 H17 0.9500 . ?
C13 K1 3.1996(10) 3_666 ?
C13 H13 1.0000 . ?
C16 H16 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 K1 O6 80.03(2) . 3_666 ?
O6 K1 S4 153.625(16) . 3_656 ?
O6 K1 S4 112.734(15) 3_666 3_656 ?
O6 K1 C12 86.48(3) . 3_666 ?
O6 K1 C12 91.54(3) 3_666 3_666 ?
S4 K1 C12 114.97(2) 3_656 3_666 ?
O6 K1 C13 86.48(2) . 3_666 ?
O6 K1 C13 66.73(2) 3_666 3_666 ?
S4 K1 C13 119.54(2) 3_656 3_666 ?
C12 K1 C13 25.16(3) 3_666 3_666 ?
O6 K1 S2 96.834(16) . 3_656 ?
O6 K1 S2 120.542(16) 3_666 3_656 ?
S4 K1 S2 56.810(7) 3_656 3_656 ?
C12 K1 S2 147.88(2) 3_666 3_656 ?
C13 K1 S2 172.39(2) 3_666 3_656 ?
O6 K1 C3 124.22(2) . 3_656 ?
O6 K1 C3 130.78(2) 3_666 3_656 ?
S4 K1 C3 30.195(15) 3_656 3_656 ?
C12 K1 C3 128.01(3) 3_666 3_656 ?
C13 K1 C3 144.10(2) 3_666 3_656 ?
S2 K1 C3 29.953(15) 3_656 3_656 ?
O6 K1 C11 107.17(3) . 3_666 ?
O6 K1 C11 108.05(3) 3_666 3_666 ?
S4 K1 C11 91.16(3) 3_656 3_666 ?
C12 K1 C11 24.76(3) 3_666 3_666 ?
C13 K1 C11 43.68(3) 3_666 3_666 ?
S2 K1 C11 128.72(2) 3_656 3_666 ?
C3 K1 C11 103.94(3) 3_656 3_666 ?
O6 K1 C8 107.12(2) . 3_666 ?
O6 K1 C8 58.99(2) 3_666 3_666 ?
S4 K1 C8 99.163(18) 3_656 3_666 ?
C12 K1 C8 43.81(3) 3_666 3_666 ?
C13 K1 C8 24.81(2) 3_666 3_666 ?
S2 K1 C8 155.053(18) 3_656 3_666 ?
C3 K1 C8 128.34(2) 3_656 3_666 ?
C11 K1 C8 50.41(3) 3_666 3_666 ?
O6 K1 S2 65.392(15) . . ?
O6 K1 S2 144.735(15) 3_666 . ?
S4 K1 S2 101.738(8) 3_656 . ?
C12 K1 S2 80.11(2) 3_666 . ?
C13 K1 S2 102.926(19) 3_666 . ?
S2 K1 S2 72.505(8) 3_656 . ?
C3 K1 S2 78.045(15) 3_656 . ?
C11 K1 S2 77.46(2) 3_666 . ?
C8 K1 S2 123.751(17) 3_666 . ?
O6 K1 C10 129.35(3) . 3_666 ?
O6 K1 C10 100.17(2) 3_666 3_666 ?
S4 K1 C10 72.94(2) 3_656 3_666 ?
C12 K1 C10 42.94(3) 3_666 3_666 ?
C13 K1 C10 50.04(3) 3_666 3_666 ?
S2 K1 C10 123.65(2) 3_656 3_666 ?
C3 K1 C10 94.06(3) 3_656 3_666 ?
C11 K1 C10 24.13(3) 3_666 3_666 ?
C8 K1 C10 42.62(3) 3_666 3_666 ?
S2 K1 C10 96.69(2) . 3_666 ?
O6 K1 C9 129.25(2) . 3_666 ?
O6 K1 C9 77.02(2) 3_666 3_666 ?
S4 K1 C9 77.016(19) 3_656 3_666 ?
C12 K1 C9 50.02(3) 3_666 3_666 ?
C13 K1 C9 42.86(3) 3_666 3_666 ?
S2 K1 C9 133.773(19) 3_656 3_666 ?
C3 K1 C9 104.85(2) 3_656 3_666 ?
C11 K1 C9 42.51(3) 3_666 3_666 ?
C8 K1 C9 24.12(2) 3_666 3_666 ?
S2 K1 C9 119.440(19) . 3_666 ?
C10 K1 C9 23.88(3) 3_666 3_666 ?
C3 S2 K1 76.66(3) . 3_656 ?
C3 S2 K1 99.98(3) . . ?
K1 S2 K1 107.496(9) 3_656 . ?
S2 C3 S4 129.83(5) . . ?
S2 C3 P5 117.49(5) . . ?
S4 C3 P5 112.68(5) . . ?
S2 C3 K1 73.39(3) . 3_656 ?
S4 C3 K1 71.74(3) . 3_656 ?
P5 C3 K1 134.99(4) . 3_656 ?
C3 S4 K1 78.06(3) . 3_656 ?
C11 C10 C9 120.20(10) . . ?
C11 C10 K1 74.59(6) . 3_666 ?
C9 C10 K1 78.51(6) . 3_666 ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
K1 C10 H10 117.8 3_666 . ?
C18 C19 C20 120.73(11) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C9 C8 C13 118.73(9) . . ?
C9 C8 C7 121.19(9) . . ?
C13 C8 C7 120.05(9) . . ?
C9 C8 K1 80.66(5) . 3_666 ?
C13 C8 K1 73.51(5) . 3_666 ?
C7 C8 K1 114.07(5) . 3_666 ?
C20 C15 C16 119.25(9) . . ?
C20 C15 C14 120.56(8) . . ?
C16 C15 C14 120.17(8) . . ?
C8 C7 P5 110.52(6) . . ?
C8 C7 H7A 109.5 . . ?
P5 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
P5 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
C15 C14 P5 111.13(5) . . ?
C15 C14 H14A 109.4 . . ?
P5 C14 H14A 109.4 . . ?
C15 C14 H14B 109.4 . . ?
P5 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
P5 O6 K1 128.79(3) . . ?
P5 O6 K1 126.29(3) . 3_666 ?
K1 O6 K1 99.97(2) . 3_666 ?
O6 P5 C14 111.08(4) . . ?
O6 P5 C3 115.67(4) . . ?
C14 P5 C3 106.07(4) . . ?
O6 P5 C7 110.52(4) . . ?
C14 P5 C7 107.20(4) . . ?
C3 P5 C7 105.80(4) . . ?
O6 P5 K1 32.78(2) . . ?
C14 P5 K1 137.03(3) . . ?
C3 P5 K1 86.00(3) . . ?
C7 P5 K1 108.72(3) . . ?
O6 P5 K1 34.88(2) . 3_666 ?
C14 P5 K1 92.49(3) . 3_666 ?
C3 P5 K1 150.47(3) . 3_666 ?
C7 P5 K1 89.77(3) . 3_666 ?
K1 P5 K1 65.061(6) . 3_666 ?
C10 C9 C8 120.62(10) . . ?
C10 C9 K1 77.61(6) . 3_666 ?
C8 C9 K1 75.22(5) . 3_666 ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
K1 C9 H9 118.3 3_666 . ?
C19 C20 C15 119.83(11) . . ?
C19 C20 H20 120.1 . . ?
C15 C20 H20 120.1 . . ?
C12 C11 C10 119.75(10) . . ?
C12 C11 K1 74.23(6) . 3_666 ?
C10 C11 K1 81.28(6) . 3_666 ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
K1 C11 H11 120.0 3_666 . ?
C19 C18 C17 119.72(10) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C11 C12 C13 120.16(10) . . ?
C11 C12 K1 81.02(7) . 3_666 ?
C13 C12 K1 77.75(6) . 3_666 ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
K1 C12 H12 119.6 3_666 . ?
C18 C17 C16 120.21(12) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C12 C13 C8 120.54(10) . . ?
C12 C13 K1 77.08(6) . 3_666 ?
C8 C13 K1 81.68(5) . 3_666 ?
C12 C13 H13 119.4 . . ?
C8 C13 H13 119.4 . . ?
K1 C13 H13 119.4 3_666 . ?
C17 C16 C15 120.26(10) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?

_refine_diff_density_max         0.420
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.053



####################################################################### 
# 
# 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_mo_SS_SnDBPTF1_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2162694'
loop_
_audit_author_name
_audit_author_address
'Krishna K. Damodaran'
;University of Iceland
Iceland
;
_audit_update_record             
;
2022-03-28 deposited with the CCDC.	2022-08-15 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_mo_SS_SnDBPTF1_0m_a 
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).          8 Note  
RESPONSE: These low angle reflections are probably missing due to 
the beamstop
;
# end Validation Reply Form 
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H22 Br O P S2 Sn'
_chemical_formula_weight         596.08

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.8987(7)
_cell_length_b                   14.6186(11)
_cell_length_c                   14.7512(10)
_cell_angle_alpha                90
_cell_angle_beta                 91.544(2)
_cell_angle_gamma                90
_cell_volume                     2349.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9760
_cell_measurement_theta_min      3.09
_cell_measurement_theta_max      27.54

_exptl_crystal_description       DIAMOND
_exptl_crystal_colour            VIOLET
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_F_000             1176
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    3.045
_shelx_estimated_absorpt_T_min   0.494
_shelx_estimated_absorpt_T_max   0.771
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6015
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0580 before and 0.0463 after correction.
The Ratio of minimum to maximum transmission is 0.8067.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52852
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.094
_diffrn_reflns_theta_max         27.617
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5430
_reflns_number_gt                4623
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'SAINT V8.35A (Bruker, 2016)'
_computing_cell_refinement       'SAINT V8.35A (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.35A (Bruker, 2016)'
_computing_structure_solution    'SAINT V8.35A (Bruker, 2016)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'MERCURY CSD 4.2.0'
_computing_publication_material  'MERCURY CSD 4.2.0'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0304P)²+3.8792P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5430
_refine_ls_number_parameters     254
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0267
_refine_ls_wR_factor_ref         0.0686
_refine_ls_wR_factor_gt          0.0642
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.06442(2) 0.28564(2) 0.62944(2) 0.02105(6) Uani 1 1 d . . . . .
Br1 Br -0.11494(3) 0.17266(2) 0.65943(2) 0.03782(9) Uani 1 1 d . . . . .
S2 S 0.10704(7) 0.25829(5) 0.79316(5) 0.02845(16) Uani 1 1 d . . . . .
C3 C 0.2220(3) 0.3319(2) 0.82574(19) 0.0291(6) Uani 1 1 d . . . . .
S4 S 0.27519(10) 0.34328(8) 0.92984(6) 0.0509(3) Uani 1 1 d . . . . .
P5 P 0.29423(7) 0.39565(5) 0.73579(5) 0.02488(15) Uani 1 1 d . . . . .
O6 O 0.22614(18) 0.37853(13) 0.64695(13) 0.0258(4) Uani 1 1 d . . . . .
C7 C 0.4501(3) 0.3544(2) 0.7361(2) 0.0344(7) Uani 1 1 d . . . . .
H7A H 0.4894 0.3672 0.7961 0.041 Uiso 1 1 calc R U . . .
H7B H 0.4491 0.2873 0.7275 0.041 Uiso 1 1 calc R U . . .
C8 C 0.5267(3) 0.3971(2) 0.6633(2) 0.0281(6) Uani 1 1 d . . . . .
C9 C 0.5424(3) 0.3537(2) 0.5807(2) 0.0353(7) Uani 1 1 d . . . . .
H9 H 0.5064 0.2954 0.5697 0.042 Uiso 1 1 calc R U . . .
C10 C 0.6106(3) 0.3954(2) 0.5144(2) 0.0386(8) Uani 1 1 d . . . . .
H10 H 0.6215 0.3652 0.4582 0.046 Uiso 1 1 calc R U . . .
C11 C 0.6624(3) 0.4798(2) 0.5291(2) 0.0362(7) Uani 1 1 d . . . . .
H11 H 0.7070 0.5087 0.4827 0.043 Uiso 1 1 calc R U . . .
C12 C 0.6495(3) 0.5225(2) 0.6121(2) 0.0356(7) Uani 1 1 d . . . . .
H12 H 0.6869 0.5803 0.6233 0.043 Uiso 1 1 calc R U . . .
C13 C 0.5824(3) 0.4812(2) 0.6785(2) 0.0326(7) Uani 1 1 d . . . . .
H13 H 0.5742 0.5107 0.7354 0.039 Uiso 1 1 calc R U . . .
C14 C 0.2933(3) 0.5153(2) 0.7659(2) 0.0309(6) Uani 1 1 d . . . . .
H14A H 0.3286 0.5225 0.8280 0.037 Uiso 1 1 calc R U . . .
H14B H 0.3460 0.5494 0.7240 0.037 Uiso 1 1 calc R U . . .
C15 C 0.1655(3) 0.5564(2) 0.7621(2) 0.0332(7) Uani 1 1 d . . . . .
C16 C 0.0943(4) 0.5576(3) 0.8380(3) 0.0496(9) Uani 1 1 d . . . . .
H16 H 0.1253 0.5337 0.8940 0.060 Uiso 1 1 calc R U . . .
C17 C -0.0254(4) 0.5948(3) 0.8313(3) 0.0602(12) Uani 1 1 d . . . . .
H17 H -0.0755 0.5954 0.8830 0.072 Uiso 1 1 calc R U . . .
C18 C -0.0693(3) 0.6297(3) 0.7512(4) 0.0580(12) Uani 1 1 d . . . . .
H18 H -0.1502 0.6539 0.7475 0.070 Uiso 1 1 calc R U . . .
C19 C 0.0013(3) 0.6303(3) 0.6763(3) 0.0524(10) Uani 1 1 d . . . . .
H19 H -0.0296 0.6557 0.6209 0.063 Uiso 1 1 calc R U . . .
C20 C 0.1183(3) 0.5937(2) 0.6816(2) 0.0399(8) Uani 1 1 d . . . . .
H20 H 0.1674 0.5941 0.6293 0.048 Uiso 1 1 calc R U . . .
C21 C 0.1574(3) 0.2077(2) 0.53048(18) 0.0252(6) Uani 1 1 d . . . . .
C22 C 0.1177(3) 0.1214(2) 0.5037(2) 0.0303(6) Uani 1 1 d . . . . .
H22 H 0.0500 0.0940 0.5325 0.036 Uiso 1 1 calc R U . . .
C23 C 0.1761(3) 0.0749(2) 0.4354(2) 0.0420(8) Uani 1 1 d . . . . .
H23 H 0.1495 0.0152 0.4185 0.050 Uiso 1 1 calc R U . . .
C24 C 0.2722(4) 0.1149(3) 0.3921(3) 0.0520(10) Uani 1 1 d . . . . .
H24 H 0.3114 0.0833 0.3447 0.062 Uiso 1 1 calc R U . . .
C25 C 0.3115(4) 0.2004(3) 0.4175(3) 0.0603(12) Uani 1 1 d . . . . .
H25 H 0.3778 0.2280 0.3871 0.072 Uiso 1 1 calc R U . . .
C26 C 0.2555(3) 0.2470(3) 0.4869(2) 0.0432(8) Uani 1 1 d . . . . .
H26 H 0.2844 0.3058 0.5047 0.052 Uiso 1 1 calc R U . . .
C27 C -0.0472(3) 0.3981(2) 0.5946(3) 0.0441(8) Uani 1 1 d . . . . .
H27A H 0.0009 0.4431 0.5614 0.066 Uiso 1 1 calc R U . . .
H27B H -0.0778 0.4263 0.6499 0.066 Uiso 1 1 calc R U . . .
H27C H -0.1166 0.3775 0.5563 0.066 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 C27 2.101(3) . ?
Sn1 C21 2.129(3) . ?
Sn1 O6 2.2344(19) . ?
Sn1 S2 2.4794(7) . ?
Sn1 Br1 2.6060(4) . ?
S2 C3 1.711(3) . ?
C3 S4 1.635(3) . ?
C3 P5 1.818(3) . ?
P5 O6 1.510(2) . ?
P5 C7 1.803(3) . ?
P5 C14 1.805(3) . ?
C7 C8 1.512(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C13 1.386(4) . ?
C8 C9 1.389(4) . ?
C9 C10 1.385(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.372(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.385(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.377(4) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.516(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.379(5) . ?
C15 C20 1.394(5) . ?
C16 C17 1.415(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.362(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.364(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.383(5) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C26 1.387(4) . ?
C21 C22 1.388(4) . ?
C22 C23 1.385(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.372(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.370(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.385(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C27 Sn1 C21 122.26(13) . . ?
C27 Sn1 O6 90.13(12) . . ?
C21 Sn1 O6 90.91(9) . . ?
C27 Sn1 S2 117.17(11) . . ?
C21 Sn1 S2 120.10(8) . . ?
O6 Sn1 S2 81.89(5) . . ?
C27 Sn1 Br1 96.06(10) . . ?
C21 Sn1 Br1 98.64(8) . . ?
O6 Sn1 Br1 163.44(5) . . ?
S2 Sn1 Br1 81.615(19) . . ?
C3 S2 Sn1 106.79(10) . . ?
S4 C3 S2 124.48(18) . . ?
S4 C3 P5 118.94(17) . . ?
S2 C3 P5 116.46(16) . . ?
O6 P5 C7 112.84(14) . . ?
O6 P5 C14 111.61(13) . . ?
C7 P5 C14 109.58(15) . . ?
O6 P5 C3 109.65(12) . . ?
C7 P5 C3 104.67(14) . . ?
C14 P5 C3 108.16(14) . . ?
P5 O6 Sn1 124.68(11) . . ?
C8 C7 P5 113.5(2) . . ?
C8 C7 H7A 108.9 . . ?
P5 C7 H7A 108.9 . . ?
C8 C7 H7B 108.9 . . ?
P5 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
C13 C8 C9 118.9(3) . . ?
C13 C8 C7 120.0(3) . . ?
C9 C8 C7 121.1(3) . . ?
C10 C9 C8 120.0(3) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C11 C10 C9 120.7(3) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C10 C11 C12 119.6(3) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C13 C12 C11 119.9(3) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C8 120.9(3) . . ?
C12 C13 H13 119.6 . . ?
C8 C13 H13 119.6 . . ?
C15 C14 P5 112.7(2) . . ?
C15 C14 H14A 109.0 . . ?
P5 C14 H14A 109.0 . . ?
C15 C14 H14B 109.0 . . ?
P5 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
C16 C15 C20 119.0(3) . . ?
C16 C15 C14 120.7(3) . . ?
C20 C15 C14 120.3(3) . . ?
C15 C16 C17 119.1(4) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 H16 120.5 . . ?
C18 C17 C16 120.4(4) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C19 120.9(4) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C18 C19 C20 119.4(4) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
C19 C20 C15 121.2(3) . . ?
C19 C20 H20 119.4 . . ?
C15 C20 H20 119.4 . . ?
C26 C21 C22 118.8(3) . . ?
C26 C21 Sn1 118.9(2) . . ?
C22 C21 Sn1 122.1(2) . . ?
C23 C22 C21 120.5(3) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C24 C23 C22 120.0(3) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C25 C24 C23 120.0(3) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 120.6(3) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C25 C26 C21 120.0(3) . . ?
C25 C26 H26 120.0 . . ?
C21 C26 H26 120.0 . . ?
Sn1 C27 H27A 109.5 . . ?
Sn1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Sn1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

_refine_diff_density_max         0.600
_refine_diff_density_min         -0.994
_refine_diff_density_rms         0.084



####################################################################### 
# 
# 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_mo_ss_sndbptf2_4_0ma_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2162693'
loop_
_audit_author_name
_audit_author_address
'Krishna K. Damodaran'
;University of Iceland
Iceland
;
_audit_update_record             
;
2022-03-28 deposited with the CCDC.	2022-08-15 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_mo_ss_sndbptf2_4_0ma_a_sq 
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         14 Note  
RESPONSE: These low angle reflections are probably missing due to 
the beam stop
;
_vrf_PLAT934_mo_ss_sndbptf2_4_0ma_a_sq 
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..          2 Check 
RESPONSE: We have tried several crystals, and this is the best data we could 
collect. This is probably due to the disordered solvent molecule, which was
removed by SQUEEZE 
;
_vrf_PLAT213_mo_ss_sndbptf2_4_0ma_a_sq 
;
PROBLEM: Atom C43             has ADP max/min Ratio .....        3.2 prolat
RESPONSE: Unresolved disorder due to vibration of the metal bound phenyl substituent
;
_vrf_PLAT220_mo_ss_sndbptf2_4_0ma_a_sq 
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        4.4 Ratio 
RESPONSE: The assignment of atoms was correct, which was established 
by other chemical means
;
_vrf_PLAT222_mo_ss_sndbptf2_4_0ma_a_sq 
;
PROBLEM: NonSolvent Resd 1  H   Uiso(max)/Uiso(min) Range        4.2 Ratio 
RESPONSE: The assignment of atoms was correct, which was established 
by other chemical means
;
_vrf_PLAT241_mo_ss_sndbptf2_4_0ma_a_sq 
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       C31A Check 
RESPONSE: The assignment of carbon atom is correct
;
_vrf_PLAT242_mo_ss_sndbptf2_4_0ma_a_sq 
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of       C27A Check 
RESPONSE: The assignment of carbon atom is correct
;
_vrf_PLAT342_mo_ss_sndbptf2_4_0ma_a_sq 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01124 Ang.  
RESPONSE: probably due to the disordered solvent molecules
;
# end Validation Reply Form 
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H33 Cl O2 P2 S4 Sn'
_chemical_formula_weight         841.94

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   40.622(2)
_cell_length_b                   11.0930(7)
_cell_length_c                   17.1001(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7705.7(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9955
_cell_measurement_theta_min      2.97
_cell_measurement_theta_max      26.05

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            VIOLET-RED
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_F_000             3408
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.063
_shelx_estimated_absorpt_T_min   0.619
_shelx_estimated_absorpt_T_max   0.857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6537
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0703 before and 0.0563 after correction.
The Ratio of minimum to maximum transmission is 0.8771.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            105525
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.969
_diffrn_reflns_theta_max         26.059
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             15071
_reflns_number_gt                14326
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.917
_reflns_Friedel_fraction_max     0.980
_reflns_Friedel_fraction_full    0.989

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

_computing_data_collection       'SAINT V8.35A (Bruker, 2016)'
_computing_cell_refinement       'SAINT V8.35A (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.35A (Bruker, 2016)'
_computing_structure_solution    'SAINT V8.35A (Bruker, 2016)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'MERCURY CSD 4.2.0'
_computing_publication_material  'MERCURY CSD 4.2.0'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0247P)²+12.5780P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 6372 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.009(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         15071
_refine_ls_number_parameters     859
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0336
_refine_ls_wR_factor_ref         0.0754
_refine_ls_wR_factor_gt          0.0739
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_restrained_S_all      1.105
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.001

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
Sn1 Sn 0.73931(2) 0.52824(3) 0.46898(2) 0.02188(8) Uani 1 1 d . . . . .
Cl1 Cl 0.77625(3) 0.43756(14) 0.56489(10) 0.0337(3) Uani 1 1 d . . . . .
S2 S 0.77979(4) 0.49228(15) 0.35656(10) 0.0332(3) Uani 1 1 d . . . . .
C3 C 0.76112(14) 0.5643(5) 0.2803(3) 0.0278(13) Uani 1 1 d . . . . .
S4 S 0.77778(4) 0.58792(18) 0.19457(10) 0.0436(4) Uani 1 1 d . . . . .
P5 P 0.71861(4) 0.61691(13) 0.29402(9) 0.0240(3) Uani 1 1 d . . . . .
O6 O 0.70609(9) 0.5824(3) 0.3747(2) 0.0238(8) Uani 1 1 d . . . . .
C7 C 0.71870(16) 0.7782(5) 0.2765(4) 0.0345(14) Uani 1 1 d . . . . .
H7A H 0.7333 0.8174 0.3151 0.041 Uiso 1 1 calc R U . . .
H7B H 0.7279 0.7938 0.2238 0.041 Uiso 1 1 calc R U . . .
C8 C 0.68444(15) 0.8353(5) 0.2819(3) 0.0277(13) Uani 1 1 d . . . . .
C9 C 0.67294(18) 0.8825(6) 0.3516(4) 0.0393(16) Uani 1 1 d . . . . .
H9 H 0.6857 0.8751 0.3978 0.047 Uiso 1 1 calc R U . . .
C10 C 0.64262(19) 0.9409(6) 0.3540(4) 0.0451(17) Uani 1 1 d . . . . .
H10 H 0.6349 0.9750 0.4015 0.054 Uiso 1 1 calc R U . . .
C11 C 0.62371(16) 0.9490(6) 0.2871(4) 0.0395(16) Uani 1 1 d . . . . .
H11 H 0.6031 0.9893 0.2886 0.047 Uiso 1 1 calc R U . . .
C12 C 0.63466(16) 0.8990(6) 0.2184(4) 0.0372(15) Uani 1 1 d . . . . .
H12 H 0.6213 0.9032 0.1728 0.045 Uiso 1 1 calc R U . . .
C13 C 0.66487(15) 0.8427(5) 0.2153(4) 0.0291(13) Uani 1 1 d . . . . .
H13 H 0.6724 0.8088 0.1675 0.035 Uiso 1 1 calc R U . . .
C14 C 0.69371(16) 0.5500(5) 0.2189(3) 0.0294(13) Uani 1 1 d . . . . .
H14A H 0.6710 0.5823 0.2229 0.035 Uiso 1 1 calc R U . . .
H14B H 0.7026 0.5737 0.1672 0.035 Uiso 1 1 calc R U . . .
C15 C 0.69238(14) 0.4144(5) 0.2234(3) 0.0248(12) Uani 1 1 d . . . . .
C16 C 0.71122(14) 0.3440(6) 0.1736(3) 0.0292(13) Uani 1 1 d . . . . .
H16 H 0.7257 0.3811 0.1371 0.035 Uiso 1 1 calc R U . . .
C17 C 0.70897(16) 0.2206(6) 0.1768(4) 0.0357(14) Uani 1 1 d . . . . .
H17 H 0.7217 0.1729 0.1420 0.043 Uiso 1 1 calc R U . . .
C18 C 0.68851(16) 0.1649(6) 0.2299(4) 0.0369(15) Uani 1 1 d . . . . .
H18 H 0.6873 0.0794 0.2319 0.044 Uiso 1 1 calc R U . . .
C19 C 0.66975(17) 0.2336(6) 0.2799(4) 0.0369(15) Uani 1 1 d . . . . .
H19 H 0.6554 0.1957 0.3163 0.044 Uiso 1 1 calc R U . . .
C20 C 0.67188(14) 0.3581(5) 0.2771(3) 0.0278(13) Uani 1 1 d . . . . .
H20 H 0.6592 0.4055 0.3123 0.033 Uiso 1 1 calc R U . . .
S21 S 0.71867(4) 0.31342(13) 0.44174(9) 0.0299(3) Uani 1 1 d . . . . .
C22 C 0.68794(14) 0.2944(5) 0.5075(3) 0.0284(12) Uani 1 1 d . . . . .
S23 S 0.66580(4) 0.17159(15) 0.52267(11) 0.0405(4) Uani 1 1 d . . . . .
P24 P 0.67845(3) 0.42162(13) 0.56975(9) 0.0249(3) Uani 1 1 d . . . . .
O25 O 0.69802(9) 0.5322(3) 0.5448(2) 0.0246(8) Uani 1 1 d . . . . .
C26 C 0.68924(16) 0.3767(6) 0.6681(3) 0.0329(14) Uani 1 1 d . . . . .
H26A H 0.6736 0.3140 0.6860 0.039 Uiso 1 1 calc R U . . .
H26B H 0.7116 0.3409 0.6677 0.039 Uiso 1 1 calc R U . . .
C26A C 0.49694(19) 1.0223(7) 0.3345(4) 0.0433(17) Uani 1 1 d . . . . .
H26C H 0.5166 1.0616 0.3120 0.052 Uiso 1 1 calc R U . . .
H26D H 0.4874 0.9697 0.2936 0.052 Uiso 1 1 calc R U . . .
C27 C 0.68858(17) 0.4810(6) 0.7250(4) 0.0339(14) Uani 1 1 d . . . . .
C28 C 0.71579(19) 0.5549(7) 0.7335(4) 0.0432(17) Uani 1 1 d . . . . .
H28 H 0.7351 0.5389 0.7039 0.052 Uiso 1 1 calc R U . . .
C29 C 0.7154(2) 0.6517(7) 0.7845(5) 0.058(2) Uani 1 1 d . . . . .
H29 H 0.7341 0.7028 0.7888 0.069 Uiso 1 1 calc R U . . .
C30 C 0.6877(3) 0.6739(7) 0.8292(5) 0.063(2) Uani 1 1 d . . . . .
H30 H 0.6873 0.7394 0.8650 0.076 Uiso 1 1 calc R U . . .
C31 C 0.6608(2) 0.6011(8) 0.8216(5) 0.062(2) Uani 1 1 d . . . . .
H31 H 0.6418 0.6169 0.8522 0.074 Uiso 1 1 calc R U . . .
C32 C 0.6607(2) 0.5039(6) 0.7700(4) 0.0471(18) Uani 1 1 d . . . . .
H32 H 0.6418 0.4539 0.7655 0.057 Uiso 1 1 calc R U . . .
C33 C 0.63476(13) 0.4525(6) 0.5643(4) 0.0351(13) Uani 1 1 d . . . . .
H33A H 0.6226 0.3824 0.5854 0.042 Uiso 1 1 calc R U . . .
H33B H 0.6297 0.5229 0.5978 0.042 Uiso 1 1 calc R U . . .
C34 C 0.62290(13) 0.4777(6) 0.4827(4) 0.0361(15) Uani 1 1 d . . . . .
C35 C 0.62843(17) 0.5884(6) 0.4462(5) 0.0462(19) Uani 1 1 d . . . . .
H35 H 0.6402 0.6497 0.4731 0.055 Uiso 1 1 calc R U . . .
C36 C 0.61712(18) 0.6101(7) 0.3719(5) 0.056(2) Uani 1 1 d . . . . .
H36 H 0.6212 0.6858 0.3478 0.067 Uiso 1 1 calc R U . . .
C37 C 0.59976(19) 0.5223(9) 0.3319(5) 0.059(2) Uani 1 1 d . . . . .
H37 H 0.5918 0.5374 0.2806 0.071 Uiso 1 1 calc R U . . .
C38 C 0.59411(17) 0.4124(8) 0.3675(5) 0.054(2) Uani 1 1 d . . . . .
H38 H 0.5823 0.3514 0.3403 0.065 Uiso 1 1 calc R U . . .
C39 C 0.60531(15) 0.3905(7) 0.4415(4) 0.0408(16) Uani 1 1 d . . . . .
H39 H 0.6010 0.3147 0.4653 0.049 Uiso 1 1 calc R U . . .
C40 C 0.74796(15) 0.7177(5) 0.4863(3) 0.0279(13) Uani 1 1 d . . . . .
C41 C 0.72426(16) 0.7869(6) 0.5263(4) 0.0381(15) Uani 1 1 d . . . . .
H41 H 0.7073 0.7485 0.5555 0.046 Uiso 1 1 calc R U . . .
C42 C 0.7259(2) 0.9123(6) 0.5228(5) 0.053(2) Uani 1 1 d . . . . .
H42 H 0.7101 0.9589 0.5505 0.063 Uiso 1 1 calc R U . . .
C43 C 0.7497(2) 0.9695(7) 0.4803(6) 0.069(3) Uani 1 1 d . . . . .
H43 H 0.7500 1.0550 0.4773 0.083 Uiso 1 1 calc R U . . .
C44 C 0.7735(2) 0.9010(7) 0.4411(5) 0.057(2) Uani 1 1 d . . . . .
H44 H 0.7903 0.9404 0.4123 0.069 Uiso 1 1 calc R U . . .
C45 C 0.77260(18) 0.7761(7) 0.4441(4) 0.0414(17) Uani 1 1 d . . . . .
H45 H 0.7888 0.7303 0.4174 0.050 Uiso 1 1 calc R U . . .
Sn1A Sn 0.46900(13) 0.8171(5) 0.5647(3) 0.0246(13) Uani 0.46(8) 1 d . . P A 1
Cl1A Cl 0.4493(3) 0.8157(17) 0.7006(6) 0.063(3) Uani 0.76(10) 1 d . . P A 1
Sn1B Sn 0.46797(15) 0.8239(8) 0.5642(3) 0.0366(14) Uani 0.54(8) 1 d . . P A 2
Cl1B Cl 0.4520(7) 0.8028(17) 0.7031(14) 0.030(7) Uani 0.24(10) 1 d . . P A 2
S2A S 0.42532(4) 0.98382(14) 0.54360(10) 0.0359(4) Uani 1 1 d . . . . .
C3A C 0.39072(14) 0.9050(6) 0.5192(4) 0.0315(14) Uani 1 1 d . . . . .
S4A S 0.35394(4) 0.95779(16) 0.50261(14) 0.0520(5) Uani 1 1 d . . . . .
P5A P 0.39527(3) 0.74217(13) 0.51340(9) 0.0234(3) Uani 1 1 d . . . . .
O6A O 0.43140(9) 0.7060(3) 0.5184(2) 0.0250(8) Uani 1 1 d . . . . .
C7A C 0.37247(14) 0.6758(6) 0.5931(3) 0.0315(14) Uani 1 1 d . . . . .
H7C H 0.3841 0.6909 0.6430 0.038 Uiso 1 1 calc R U . . .
H7D H 0.3504 0.7131 0.5964 0.038 Uiso 1 1 calc R U . . .
C8A C 0.36908(14) 0.5421(5) 0.5801(3) 0.0299(13) Uani 1 1 d . . . . .
C9A C 0.34071(15) 0.4958(6) 0.5464(3) 0.0327(14) Uani 1 1 d . . . . .
H9A H 0.3231 0.5487 0.5343 0.039 Uiso 1 1 calc R U . . .
C10A C 0.33753(19) 0.3741(7) 0.5300(4) 0.0441(17) Uani 1 1 d . . . . .
H10A H 0.3178 0.3440 0.5073 0.053 Uiso 1 1 calc R U . . .
C11A C 0.3628(2) 0.2977(7) 0.5466(5) 0.056(2) Uani 1 1 d . . . . .
H11A H 0.3611 0.2146 0.5339 0.067 Uiso 1 1 calc R U . . .
C12A C 0.3905(2) 0.3407(7) 0.5813(6) 0.064(3) Uani 1 1 d . . . . .
H12A H 0.4077 0.2863 0.5944 0.077 Uiso 1 1 calc R U . . .
C13A C 0.39422(17) 0.4619(7) 0.5979(4) 0.0457(18) Uani 1 1 d . . . . .
H13A H 0.4139 0.4903 0.6215 0.055 Uiso 1 1 calc R U . . .
C14A C 0.37767(15) 0.6889(6) 0.4222(3) 0.0311(13) Uani 1 1 d . . . . .
H14C H 0.3805 0.6003 0.4199 0.037 Uiso 1 1 calc R U . . .
H14D H 0.3537 0.7053 0.4233 0.037 Uiso 1 1 calc R U . . .
C15A C 0.39165(15) 0.7424(6) 0.3480(3) 0.0311(13) Uani 1 1 d . . . . .
C16A C 0.37262(17) 0.8178(7) 0.3018(4) 0.0416(16) Uani 1 1 d . . . . .
H16A H 0.3514 0.8416 0.3193 0.050 Uiso 1 1 calc R U . . .
C17A C 0.3841(2) 0.8587(8) 0.2311(5) 0.057(2) Uani 1 1 d . . . . .
H17A H 0.3706 0.9084 0.1993 0.069 Uiso 1 1 calc R U . . .
C18A C 0.4152(2) 0.8276(9) 0.2061(4) 0.062(2) Uani 1 1 d . . . . .
H18A H 0.4232 0.8562 0.1573 0.074 Uiso 1 1 calc R U . . .
C19A C 0.4348(2) 0.7551(9) 0.2522(5) 0.058(2) Uani 1 1 d . . . . .
H19A H 0.4564 0.7344 0.2353 0.070 Uiso 1 1 calc R U . . .
C20A C 0.42313(17) 0.7124(7) 0.3230(4) 0.0422(16) Uani 1 1 d . . . . .
H20A H 0.4367 0.6624 0.3546 0.051 Uiso 1 1 calc R U . . .
S21A S 0.50927(4) 0.9952(2) 0.58788(11) 0.0507(5) Uani 1 1 d . . . . .
C22A C 0.52480(17) 1.0219(7) 0.4966(4) 0.0474(19) Uani 1 1 d . . . B 1
S23A S 0.5499(5) 1.1329(12) 0.4719(8) 0.052(2) Uani 0.54(9) 1 d . . P B 1
S23B S 0.5589(12) 1.100(5) 0.4797(18) 0.075(10) Uani 0.46(9) 1 d . . P B 2
P24A P 0.50982(4) 0.92851(15) 0.41591(9) 0.0319(4) Uani 1 1 d . . . . .
O25A O 0.48174(9) 0.8490(4) 0.4434(2) 0.0260(9) Uani 1 1 d . . . . .
C27A C 0.47221(19) 1.1183(7) 0.3548(5) 0.0501(18) Uani 1 1 d . . . . .
C28A C 0.4387(2) 1.0911(9) 0.3548(6) 0.066(2) Uani 1 1 d . . . . .
H28A H 0.4314 1.0120 0.3423 0.080 Uiso 1 1 calc R U . . .
C29A C 0.4158(2) 1.1811(12) 0.3733(8) 0.094(4) Uani 1 1 d . . . . .
H29A H 0.3929 1.1637 0.3737 0.113 Uiso 1 1 calc R U . . .
C30A C 0.4271(3) 1.2956(13) 0.3912(9) 0.112(5) Uani 1 1 d . . . . .
H30A H 0.4119 1.3550 0.4087 0.134 Uiso 1 1 calc R U . . .
C31A C 0.4600(3) 1.3251(12) 0.3839(11) 0.131(6) Uani 1 1 d . . . . .
H31A H 0.4670 1.4062 0.3903 0.157 Uiso 1 1 calc R U . . .
C32A C 0.4824(2) 1.2367(9) 0.3675(8) 0.088(4) Uani 1 1 d . . . . .
H32A H 0.5052 1.2561 0.3648 0.106 Uiso 1 1 calc R U . . .
C33A C 0.54463(15) 0.8405(7) 0.3833(4) 0.0407(16) Uani 1 1 d . . . . .
H33C H 0.5630 0.8956 0.3700 0.049 Uiso 1 1 calc R U . . .
H33D H 0.5521 0.7880 0.4267 0.049 Uiso 1 1 calc R U . . .
C34A C 0.53685(15) 0.7637(7) 0.3136(4) 0.0409(17) Uani 1 1 d . . . . .
C35A C 0.52655(18) 0.6454(8) 0.3219(5) 0.053(2) Uani 1 1 d . . . . .
H35A H 0.5238 0.6130 0.3730 0.064 Uiso 1 1 calc R U . . .
C36A C 0.5202(2) 0.5736(8) 0.2580(7) 0.066(3) Uani 1 1 d . . . . .
H36A H 0.5138 0.4920 0.2652 0.079 Uiso 1 1 calc R U . . .
C37A C 0.52305(19) 0.6194(10) 0.1839(6) 0.067(3) Uani 1 1 d . . . . .
H37A H 0.5183 0.5701 0.1399 0.081 Uiso 1 1 calc R U . . .
C38A C 0.53293(19) 0.7385(10) 0.1733(5) 0.062(2) Uani 1 1 d . . . . .
H38A H 0.5350 0.7707 0.1221 0.075 Uiso 1 1 calc R U . . .
C39A C 0.53961(17) 0.8090(7) 0.2370(4) 0.0465(18) Uani 1 1 d . . . . .
H39A H 0.5463 0.8902 0.2293 0.056 Uiso 1 1 calc R U . . .
C40A C 0.50292(14) 0.6701(6) 0.5735(5) 0.0408(16) Uani 1 1 d . . . . .
C41A C 0.5028(2) 0.5806(9) 0.5200(5) 0.069(3) Uani 1 1 d . . . . .
H41A H 0.4875 0.5832 0.4779 0.082 Uiso 1 1 calc R U . . .
C42A C 0.5248(3) 0.4843(11) 0.5256(6) 0.087(4) Uani 1 1 d . . . . .
H42A H 0.5247 0.4231 0.4868 0.104 Uiso 1 1 calc R U . . .
C43A C 0.5458(2) 0.4776(12) 0.5842(7) 0.084(4) Uani 1 1 d . . . . .
H43A H 0.5605 0.4111 0.5872 0.101 Uiso 1 1 calc R U . . .
C44A C 0.5469(2) 0.5653(11) 0.6412(7) 0.081(3) Uani 1 1 d . . . . .
H44A H 0.5624 0.5598 0.6827 0.097 Uiso 1 1 calc R U . . .
C45A C 0.5241(2) 0.6665(10) 0.6377(6) 0.075(3) Uani 1 1 d . . . . .
H45A H 0.5238 0.7270 0.6770 0.091 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 O25 2.120(4) . ?
Sn1 C40 2.151(6) . ?
Sn1 O6 2.186(4) . ?
Sn1 Cl1 2.4399(15) . ?
Sn1 S2 2.5610(16) . ?
Sn1 S21 2.5689(15) . ?
S2 C3 1.708(6) . ?
C3 S4 1.635(6) . ?
C3 P5 1.838(6) . ?
P5 O6 1.520(4) . ?
P5 C14 1.796(6) . ?
P5 C7 1.814(6) . ?
C7 C8 1.532(9) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.383(9) . ?
C8 C13 1.391(8) . ?
C9 C10 1.392(10) . ?
C9 H9 0.9500 . ?
C10 C11 1.380(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.373(10) . ?
C11 H11 0.9500 . ?
C12 C13 1.378(9) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.507(8) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C20 1.388(8) . ?
C15 C16 1.387(8) . ?
C16 C17 1.373(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.377(9) . ?
C17 H17 0.9500 . ?
C18 C19 1.376(10) . ?
C18 H18 0.9500 . ?
C19 C20 1.386(9) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
S21 C22 1.693(6) . ?
C22 S23 1.653(6) . ?
C22 P24 1.810(6) . ?
P24 O25 1.523(4) . ?
P24 C26 1.808(6) . ?
P24 C33 1.810(6) . ?
C26 C27 1.512(9) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26A C27A 1.504(11) . ?
C26A P24A 1.814(8) . ?
C26A H26C 0.9900 . ?
C26A H26D 0.9900 . ?
C27 C28 1.384(10) . ?
C27 C32 1.392(10) . ?
C28 C29 1.383(10) . ?
C28 H28 0.9500 . ?
C29 C30 1.383(12) . ?
C29 H29 0.9500 . ?
C30 C31 1.363(12) . ?
C30 H30 0.9500 . ?
C31 C32 1.393(11) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.503(10) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C39 1.394(9) . ?
C34 C35 1.396(9) . ?
C35 C36 1.372(11) . ?
C35 H35 0.9500 . ?
C36 C37 1.383(12) . ?
C36 H36 0.9500 . ?
C37 C38 1.383(12) . ?
C37 H37 0.9500 . ?
C38 C39 1.367(11) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C45 1.393(9) . ?
C40 C41 1.409(9) . ?
C41 C42 1.394(9) . ?
C41 H41 0.9500 . ?
C42 C43 1.365(13) . ?
C42 H42 0.9500 . ?
C43 C44 1.401(14) . ?
C43 H43 0.9500 . ?
C44 C45 1.387(10) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
Sn1A O6A 2.116(6) . ?
Sn1A C40A 2.140(9) . ?
Sn1A O25A 2.166(6) . ?
Sn1A Cl1A 2.457(10) . ?
Sn1A S2A 2.588(7) . ?
Sn1A S21A 2.595(5) . ?
Sn1B O6A 2.129(6) . ?
Sn1B O25A 2.158(6) . ?
Sn1B C40A 2.225(11) . ?
Sn1B Cl1B 2.47(2) . ?
Sn1B S2A 2.504(9) . ?
Sn1B S21A 2.566(5) . ?
S2A C3A 1.707(6) . ?
C3A S4A 1.630(6) . ?
C3A P5A 1.819(6) . ?
P5A O6A 1.524(4) . ?
P5A C7A 1.804(6) . ?
P5A C14A 1.814(6) . ?
C7A C8A 1.505(9) . ?
C7A H7C 0.9900 . ?
C7A H7D 0.9900 . ?
C8A C13A 1.388(9) . ?
C8A C9A 1.388(8) . ?
C9A C10A 1.385(9) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.362(11) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.358(12) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.383(11) . ?
C12A H12A 0.9500 . ?
C13A H13A 0.9500 . ?
C14A C15A 1.512(8) . ?
C14A H14C 0.9900 . ?
C14A H14D 0.9900 . ?
C15A C16A 1.386(9) . ?
C15A C20A 1.389(9) . ?
C16A C17A 1.374(10) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.377(12) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.379(13) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.384(10) . ?
C19A H19A 0.9500 . ?
C20A H20A 0.9500 . ?
S21A C22A 1.710(7) . ?
C22A S23A 1.653(13) . ?
C22A P24A 1.829(7) . ?
P24A O25A 1.517(4) . ?
P24A C33A 1.807(7) . ?
C27A C32A 1.394(12) . ?
C27A C28A 1.395(11) . ?
C28A C29A 1.399(14) . ?
C28A H28A 0.9500 . ?
C29A C30A 1.384(17) . ?
C29A H29A 0.9500 . ?
C30A C31A 1.383(17) . ?
C30A H30A 0.9500 . ?
C31A C32A 1.368(14) . ?
C31A H31A 0.9500 . ?
C32A H32A 0.9500 . ?
C33A C34A 1.500(9) . ?
C33A H33C 0.9900 . ?
C33A H33D 0.9900 . ?
C34A C35A 1.385(11) . ?
C34A C39A 1.408(11) . ?
C35A C36A 1.377(12) . ?
C35A H35A 0.9500 . ?
C36A C37A 1.369(14) . ?
C36A H36A 0.9500 . ?
C37A C38A 1.392(14) . ?
C37A H37A 0.9500 . ?
C38A C39A 1.367(11) . ?
C38A H38A 0.9500 . ?
C39A H39A 0.9500 . ?
C40A C41A 1.351(12) . ?
C40A C45A 1.396(11) . ?
C41A C42A 1.397(12) . ?
C41A H41A 0.9500 . ?
C42A C43A 1.319(15) . ?
C42A H42A 0.9500 . ?
C43A C44A 1.378(16) . ?
C43A H43A 0.9500 . ?
C44A C45A 1.455(15) . ?
C44A H44A 0.9500 . ?
C45A H45A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O25 Sn1 C40 91.4(2) . . ?
O25 Sn1 O6 87.52(14) . . ?
C40 Sn1 O6 86.20(17) . . ?
O25 Sn1 Cl1 94.83(11) . . ?
C40 Sn1 Cl1 102.12(15) . . ?
O6 Sn1 Cl1 171.27(11) . . ?
O25 Sn1 S2 165.94(11) . . ?
C40 Sn1 S2 98.65(17) . . ?
O6 Sn1 S2 83.43(11) . . ?
Cl1 Sn1 S2 92.60(5) . . ?
O25 Sn1 S21 82.63(11) . . ?
C40 Sn1 S21 169.91(16) . . ?
O6 Sn1 S21 85.39(11) . . ?
Cl1 Sn1 S21 86.57(5) . . ?
S2 Sn1 S21 85.93(5) . . ?
C3 S2 Sn1 102.4(2) . . ?
S4 C3 S2 125.2(4) . . ?
S4 C3 P5 116.9(3) . . ?
S2 C3 P5 117.9(3) . . ?
O6 P5 C14 110.9(3) . . ?
O6 P5 C7 113.5(3) . . ?
C14 P5 C7 106.9(3) . . ?
O6 P5 C3 110.5(2) . . ?
C14 P5 C3 107.8(3) . . ?
C7 P5 C3 106.9(3) . . ?
P5 O6 Sn1 122.2(2) . . ?
C8 C7 P5 113.3(4) . . ?
C8 C7 H7A 108.9 . . ?
P5 C7 H7A 108.9 . . ?
C8 C7 H7B 108.9 . . ?
P5 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
C9 C8 C13 119.3(6) . . ?
C9 C8 C7 121.0(6) . . ?
C13 C8 C7 119.6(6) . . ?
C8 C9 C10 120.0(6) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C11 C10 C9 119.9(6) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C12 C11 C10 120.1(6) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 120.3(6) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C12 C13 C8 120.3(6) . . ?
C12 C13 H13 119.9 . . ?
C8 C13 H13 119.9 . . ?
C15 C14 P5 113.3(4) . . ?
C15 C14 H14A 108.9 . . ?
P5 C14 H14A 108.9 . . ?
C15 C14 H14B 108.9 . . ?
P5 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
C20 C15 C16 119.0(5) . . ?
C20 C15 C14 120.3(5) . . ?
C16 C15 C14 120.7(5) . . ?
C17 C16 C15 120.0(6) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 120.9(6) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C19 C18 C17 119.7(6) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C18 C19 C20 119.7(6) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C15 C20 C19 120.6(6) . . ?
C15 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C22 S21 Sn1 103.7(2) . . ?
S23 C22 S21 127.5(4) . . ?
S23 C22 P24 115.7(3) . . ?
S21 C22 P24 116.8(3) . . ?
O25 P24 C26 110.9(3) . . ?
O25 P24 C33 110.2(3) . . ?
C26 P24 C33 109.7(3) . . ?
O25 P24 C22 110.6(2) . . ?
C26 P24 C22 106.3(3) . . ?
C33 P24 C22 109.1(3) . . ?
P24 O25 Sn1 124.6(2) . . ?
C27 C26 P24 112.5(4) . . ?
C27 C26 H26A 109.1 . . ?
P24 C26 H26A 109.1 . . ?
C27 C26 H26B 109.1 . . ?
P24 C26 H26B 109.1 . . ?
H26A C26 H26B 107.8 . . ?
C27A C26A P24A 114.9(5) . . ?
C27A C26A H26C 108.5 . . ?
P24A C26A H26C 108.5 . . ?
C27A C26A H26D 108.5 . . ?
P24A C26A H26D 108.5 . . ?
H26C C26A H26D 107.5 . . ?
C28 C27 C32 118.9(6) . . ?
C28 C27 C26 120.5(6) . . ?
C32 C27 C26 120.6(6) . . ?
C29 C28 C27 121.1(7) . . ?
C29 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C30 C29 C28 119.7(8) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C31 C30 C29 119.5(7) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C30 C31 C32 121.5(8) . . ?
C30 C31 H31 119.2 . . ?
C32 C31 H31 119.2 . . ?
C27 C32 C31 119.2(7) . . ?
C27 C32 H32 120.4 . . ?
C31 C32 H32 120.4 . . ?
C34 C33 P24 113.4(4) . . ?
C34 C33 H33A 108.9 . . ?
P24 C33 H33A 108.9 . . ?
C34 C33 H33B 108.9 . . ?
P24 C33 H33B 108.9 . . ?
H33A C33 H33B 107.7 . . ?
C39 C34 C35 117.8(6) . . ?
C39 C34 C33 120.3(6) . . ?
C35 C34 C33 121.9(6) . . ?
C36 C35 C34 121.0(7) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C35 C36 C37 120.4(8) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 H36 119.8 . . ?
C38 C37 C36 119.2(8) . . ?
C38 C37 H37 120.4 . . ?
C36 C37 H37 120.4 . . ?
C39 C38 C37 120.6(8) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C38 C39 C34 121.0(7) . . ?
C38 C39 H39 119.5 . . ?
C34 C39 H39 119.5 . . ?
C45 C40 C41 119.2(6) . . ?
C45 C40 Sn1 120.1(5) . . ?
C41 C40 Sn1 119.2(4) . . ?
C42 C41 C40 119.4(7) . . ?
C42 C41 H41 120.3 . . ?
C40 C41 H41 120.3 . . ?
C43 C42 C41 121.3(8) . . ?
C43 C42 H42 119.3 . . ?
C41 C42 H42 119.3 . . ?
C42 C43 C44 119.4(7) . . ?
C42 C43 H43 120.3 . . ?
C44 C43 H43 120.3 . . ?
C45 C44 C43 120.4(8) . . ?
C45 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C44 C45 C40 120.2(8) . . ?
C44 C45 H45 119.9 . . ?
C40 C45 H45 119.9 . . ?
O6A Sn1A C40A 92.7(3) . . ?
O6A Sn1A O25A 84.8(2) . . ?
C40A Sn1A O25A 92.2(3) . . ?
O6A Sn1A Cl1A 96.6(3) . . ?
C40A Sn1A Cl1A 97.9(6) . . ?
O25A Sn1A Cl1A 169.7(6) . . ?
O6A Sn1A S2A 82.5(2) . . ?
C40A Sn1A S2A 174.6(3) . . ?
O25A Sn1A S2A 85.0(2) . . ?
Cl1A Sn1A S2A 85.0(6) . . ?
O6A Sn1A S21A 162.8(3) . . ?
C40A Sn1A S21A 99.4(3) . . ?
O25A Sn1A S21A 82.61(18) . . ?
Cl1A Sn1A S21A 93.8(3) . . ?
S2A Sn1A S21A 84.82(18) . . ?
O6A Sn1B O25A 84.7(2) . . ?
O6A Sn1B C40A 90.0(4) . . ?
O25A Sn1B C40A 90.1(3) . . ?
O6A Sn1B Cl1B 96.5(6) . . ?
O25A Sn1B Cl1B 178.0(6) . . ?
C40A Sn1B Cl1B 91.5(6) . . ?
O6A Sn1B S2A 84.3(3) . . ?
O25A Sn1B S2A 87.3(3) . . ?
C40A Sn1B S2A 173.9(3) . . ?
Cl1B Sn1B S2A 91.2(6) . . ?
O6A Sn1B S21A 165.7(4) . . ?
O25A Sn1B S21A 83.45(19) . . ?
C40A Sn1B S21A 98.0(3) . . ?
Cl1B Sn1B S21A 95.2(5) . . ?
S2A Sn1B S21A 87.2(3) . . ?
C3A S2A Sn1B 104.0(2) . . ?
C3A S2A Sn1A 103.5(2) . . ?
S4A C3A S2A 127.9(4) . . ?
S4A C3A P5A 116.1(3) . . ?
S2A C3A P5A 116.0(3) . . ?
O6A P5A C7A 110.2(3) . . ?
O6A P5A C14A 110.0(3) . . ?
C7A P5A C14A 108.3(3) . . ?
O6A P5A C3A 110.9(2) . . ?
C7A P5A C3A 108.2(3) . . ?
C14A P5A C3A 109.3(3) . . ?
P5A O6A Sn1A 124.2(3) . . ?
P5A O6A Sn1B 122.1(3) . . ?
C8A C7A P5A 109.7(4) . . ?
C8A C7A H7C 109.7 . . ?
P5A C7A H7C 109.7 . . ?
C8A C7A H7D 109.7 . . ?
P5A C7A H7D 109.7 . . ?
H7C C7A H7D 108.2 . . ?
C13A C8A C9A 117.7(6) . . ?
C13A C8A C7A 122.1(6) . . ?
C9A C8A C7A 120.2(6) . . ?
C10A C9A C8A 121.5(6) . . ?
C10A C9A H9A 119.2 . . ?
C8A C9A H9A 119.2 . . ?
C11A C10A C9A 119.6(7) . . ?
C11A C10A H10A 120.2 . . ?
C9A C10A H10A 120.2 . . ?
C12A C11A C10A 119.9(7) . . ?
C12A C11A H11A 120.1 . . ?
C10A C11A H11A 120.1 . . ?
C11A C12A C13A 121.4(7) . . ?
C11A C12A H12A 119.3 . . ?
C13A C12A H12A 119.3 . . ?
C12A C13A C8A 119.9(7) . . ?
C12A C13A H13A 120.0 . . ?
C8A C13A H13A 120.0 . . ?
C15A C14A P5A 116.5(4) . . ?
C15A C14A H14C 108.2 . . ?
P5A C14A H14C 108.2 . . ?
C15A C14A H14D 108.2 . . ?
P5A C14A H14D 108.2 . . ?
H14C C14A H14D 107.3 . . ?
C16A C15A C20A 118.9(6) . . ?
C16A C15A C14A 120.4(6) . . ?
C20A C15A C14A 120.7(6) . . ?
C17A C16A C15A 120.7(7) . . ?
C17A C16A H16A 119.6 . . ?
C15A C16A H16A 119.6 . . ?
C16A C17A C18A 120.2(8) . . ?
C16A C17A H17A 119.9 . . ?
C18A C17A H17A 119.9 . . ?
C17A C18A C19A 119.9(7) . . ?
C17A C18A H18A 120.1 . . ?
C19A C18A H18A 120.1 . . ?
C18A C19A C20A 120.1(8) . . ?
C18A C19A H19A 120.0 . . ?
C20A C19A H19A 120.0 . . ?
C19A C20A C15A 120.2(7) . . ?
C19A C20A H20A 119.9 . . ?
C15A C20A H20A 119.9 . . ?
C22A S21A Sn1A 103.0(3) . . ?
S23A C22A S21A 126.1(7) . . ?
S23A C22A P24A 115.7(6) . . ?
S21A C22A P24A 117.9(4) . . ?
O25A P24A C33A 111.7(3) . . ?
O25A P24A C26A 110.7(3) . . ?
C33A P24A C26A 107.4(3) . . ?
O25A P24A C22A 110.2(3) . . ?
C33A P24A C22A 106.1(3) . . ?
C26A P24A C22A 110.5(4) . . ?
P24A O25A Sn1B 124.5(2) . . ?
P24A O25A Sn1A 124.9(2) . . ?
C32A C27A C28A 119.6(8) . . ?
C32A C27A C26A 120.3(7) . . ?
C28A C27A C26A 119.9(8) . . ?
C27A C28A C29A 119.6(10) . . ?
C27A C28A H28A 120.2 . . ?
C29A C28A H28A 120.2 . . ?
C30A C29A C28A 119.0(10) . . ?
C30A C29A H29A 120.5 . . ?
C28A C29A H29A 120.5 . . ?
C31A C30A C29A 121.1(11) . . ?
C31A C30A H30A 119.5 . . ?
C29A C30A H30A 119.5 . . ?
C32A C31A C30A 119.6(12) . . ?
C32A C31A H31A 120.2 . . ?
C30A C31A H31A 120.2 . . ?
C31A C32A C27A 120.6(10) . . ?
C31A C32A H32A 119.7 . . ?
C27A C32A H32A 119.7 . . ?
C34A C33A P24A 112.8(5) . . ?
C34A C33A H33C 109.0 . . ?
P24A C33A H33C 109.0 . . ?
C34A C33A H33D 109.0 . . ?
P24A C33A H33D 109.0 . . ?
H33C C33A H33D 107.8 . . ?
C35A C34A C39A 117.3(7) . . ?
C35A C34A C33A 121.3(7) . . ?
C39A C34A C33A 121.4(7) . . ?
C36A C35A C34A 121.5(9) . . ?
C36A C35A H35A 119.2 . . ?
C34A C35A H35A 119.2 . . ?
C37A C36A C35A 120.3(9) . . ?
C37A C36A H36A 119.9 . . ?
C35A C36A H36A 119.9 . . ?
C36A C37A C38A 119.8(8) . . ?
C36A C37A H37A 120.1 . . ?
C38A C37A H37A 120.1 . . ?
C39A C38A C37A 119.7(9) . . ?
C39A C38A H38A 120.1 . . ?
C37A C38A H38A 120.1 . . ?
C38A C39A C34A 121.4(8) . . ?
C38A C39A H39A 119.3 . . ?
C34A C39A H39A 119.3 . . ?
C41A C40A C45A 120.9(8) . . ?
C41A C40A Sn1A 120.6(6) . . ?
C45A C40A Sn1A 118.4(7) . . ?
C41A C40A Sn1B 120.9(6) . . ?
C45A C40A Sn1B 118.2(7) . . ?
C40A C41A C42A 120.8(10) . . ?
C40A C41A H41A 119.6 . . ?
C42A C41A H41A 119.6 . . ?
C43A C42A C41A 120.7(12) . . ?
C43A C42A H42A 119.7 . . ?
C41A C42A H42A 119.7 . . ?
C42A C43A C44A 121.2(10) . . ?
C42A C43A H43A 119.4 . . ?
C44A C43A H43A 119.4 . . ?
C43A C44A C45A 119.7(9) . . ?
C43A C44A H44A 120.1 . . ?
C45A C44A H44A 120.1 . . ?
C40A C45A C44A 116.5(10) . . ?
C40A C45A H45A 121.7 . . ?
C44A C45A H45A 121.7 . . ?

_refine_diff_density_max         0.629
_refine_diff_density_min         -0.772
_refine_diff_density_rms         0.075




