# 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_complex1
_database_code_depnum_ccdc_archive 'CCDC 2004909'
loop_
_audit_author_name
_audit_author_address
'Joydev Acharya'
;IIT Kanpur
India
;
_audit_update_record             
;
2020-05-20 deposited with the CCDC.	2020-09-07 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT430_complex1            
;
PROBLEM: Short Inter D...A Contact  O00K     ..O3       .       2.56 Ang.
RESPONSE: This alert is due to disordered Oxygen atom (O00K) in the isolated solvent molecule.
;
# Added during the CSD deposition process: Wednesday 20 May 2020 11:59 AM
# end Validation Reply Form

_audit_creation_date             2020-05-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H18 Cl4 Dy2 N6 O8, 2(C4 H10 O)'
_chemical_formula_sum            'C28 H38 Cl4 Dy2 N6 O10'
_chemical_formula_weight         1085.44
_chemical_melting_point          ?
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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   14.9522(7)
_cell_length_b                   11.4148(7)
_cell_length_c                   23.0815(12)
_cell_angle_alpha                90
_cell_angle_beta                 96.781(2)
_cell_angle_gamma                90
_cell_volume                     3911.9(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9359
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.81
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   0.922
_shelx_estimated_absorpt_T_min   0.922
_exptl_absorpt_coefficient_mu    4.121
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6173
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.0680 before and 0.0534 after correction.
The Ratio of minimum to maximum transmission is 0.8278.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.843
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0699
_diffrn_reflns_av_unetI/netI     0.0561
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            29322
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.332
_diffrn_reflns_theta_min         2.251
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3798
_reflns_number_total             4882
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.769
_refine_diff_density_min         -1.248
_refine_diff_density_rms         0.309
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         4882
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0510
_refine_ls_restrained_S_all      1.127
_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)+(0.0644P)²+35.5800P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1198
_refine_ls_wR_factor_ref         0.1348
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O00K) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.02
Uanis(C00O) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.02
Uanis(C3) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.02
Uanis(C00M) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C00N(H00K,H00L), C00O(H00M,H00N)
3.b Aromatic/amide H refined with riding coordinates:
 N008(H008), C00B(H00B), C00C(H00C), C00G(H00G), C00H(H00H)
3.c Idealised Me refined as rotating group:
 C00L(H00A,H00D,H00E), C00M(H00F,H00I,H00J), C3(H3A,H3B,H3C)
3.d Idealised tetrahedral OH refined as rotating group:
 O009(H009)
;
_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
Dy1 Dy 0.29269(2) 0.14047(3) 0.45142(2) 0.01980(12) Uani 1 1 d . . . . .
Cl1 Cl 0.29854(11) -0.02632(16) 0.52922(8) 0.0256(4) Uani 1 1 d . . . . .
Cl2 Cl 0.29592(13) 0.27910(17) 0.36087(8) 0.0296(4) Uani 1 1 d . . . . .
O2 O 0.3394(3) 0.2810(4) 0.5187(2) 0.0189(10) Uani 1 1 d . . . . .
O1 O 0.3485(3) -0.0028(4) 0.3919(2) 0.0244(11) Uani 1 1 d . . . . .
O3 O 0.3362(3) 0.4523(5) 0.5958(2) 0.0264(11) Uani 1 1 d . . . . .
N1 N 0.4580(4) 0.1363(5) 0.4576(3) 0.0202(12) Uani 1 1 d . . . . .
N008 N 0.4904(4) 0.0493(5) 0.4244(3) 0.0218(13) Uani 1 1 d . . . . .
H008 H 0.548706 0.038672 0.424484 0.026 Uiso 1 1 calc R U . . .
O009 O 0.5872(4) -0.2014(5) 0.3297(2) 0.0346(13) Uani 1 1 d . . . . .
H009 H 0.643057 -0.193384 0.329878 0.052 Uiso 1 1 calc R U . . .
C00A C 0.5026(5) 0.3027(6) 0.5205(3) 0.0207(14) Uani 1 1 d . . . . .
C00B C 0.5176(4) 0.2061(6) 0.4830(3) 0.0203(14) Uani 1 1 d . . . . .
H00B H 0.578138 0.192241 0.476314 0.024 Uiso 1 1 calc R U . . .
C00C C 0.5802(5) 0.3668(6) 0.5418(3) 0.0235(15) Uani 1 1 d . . . . .
H00C H 0.636628 0.345480 0.529719 0.028 Uiso 1 1 calc R U . . .
N00D N 0.5547(4) -0.1134(5) 0.3619(3) 0.0267(14) Uani 1 1 d . . . . .
C00E C 0.4315(4) -0.0181(6) 0.3921(3) 0.0223(15) Uani 1 1 d . . . . .
C00F C 0.4187(4) 0.3333(6) 0.5376(3) 0.0173(14) Uani 1 1 d . . . . .
C00G C 0.4945(5) 0.4885(7) 0.5973(3) 0.0268(16) Uani 1 1 d . . . . .
H00G H 0.491210 0.552877 0.623060 0.032 Uiso 1 1 calc R U . . .
C00H C 0.5764(5) 0.4578(6) 0.5790(3) 0.0238(15) Uani 1 1 d . . . . .
H00H H 0.629417 0.500328 0.592400 0.029 Uiso 1 1 calc R U . . .
C00I C 0.4187(4) 0.4263(6) 0.5784(3) 0.0203(14) Uani 1 1 d . . . . .
C00J C 0.4674(5) -0.1129(7) 0.3571(3) 0.0265(16) Uani 1 1 d . . . . .
O00K O 0.6368(6) 0.4344(9) 0.3080(4) 0.088(3) Uani 1 1 d . U . . .
C00L C 0.4060(6) -0.1951(8) 0.3223(4) 0.038(2) Uani 1 1 d . . . . .
H00A H 0.420726 -0.196929 0.282008 0.058 Uiso 1 1 calc R U . . .
H00D H 0.343619 -0.169053 0.322553 0.058 Uiso 1 1 calc R U . . .
H00E H 0.413054 -0.273809 0.339191 0.058 Uiso 1 1 calc R U . . .
C00M C 0.6440(12) 0.2485(14) 0.3497(7) 0.114(6) Uani 1 1 d . U . . .
H00F H 0.668041 0.169797 0.344686 0.170 Uiso 1 1 calc R U . . .
H00I H 0.582483 0.242557 0.360127 0.170 Uiso 1 1 calc R U . . .
H00J H 0.682025 0.289445 0.380757 0.170 Uiso 1 1 calc R U . . .
C00N C 0.6309(10) 0.5169(11) 0.2572(6) 0.077(4) Uani 1 1 d . . . . .
H00K H 0.603674 0.592064 0.267497 0.092 Uiso 1 1 calc R U . . .
H00L H 0.592839 0.482747 0.223395 0.092 Uiso 1 1 calc R U . . .
C00O C 0.6430(13) 0.3159(14) 0.2935(8) 0.109(5) Uani 1 1 d . U . . .
H00M H 0.698808 0.300969 0.275492 0.131 Uiso 1 1 calc R U . . .
H00N H 0.590711 0.292313 0.265490 0.131 Uiso 1 1 calc R U . . .
C3 C 0.7251(13) 0.5372(14) 0.2422(7) 0.108(5) Uani 1 1 d . U . . .
H3A H 0.722944 0.588436 0.207958 0.162 Uiso 1 1 calc R U . . .
H3B H 0.752250 0.461976 0.233450 0.162 Uiso 1 1 calc R U . . .
H3C H 0.761483 0.574221 0.275274 0.162 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
Dy1 Dy1 3.6861(6) 7_556 ?
Dy1 Cl1 2.6114(19) . ?
Dy1 Cl2 2.6266(19) . ?
Dy1 O2 2.285(5) . ?
Dy1 O2 2.346(4) 7_556 ?
Dy1 O1 2.351(5) . ?
Dy1 O3 2.351(5) 7_556 ?
Dy1 N1 2.459(6) . ?
O2 C00F 1.353(8) . ?
O1 C00E 1.252(8) . ?
O3 C00I 1.373(8) . ?
N1 N008 1.377(8) . ?
N1 C00B 1.284(9) . ?
N008 H008 0.8800 . ?
N008 C00E 1.330(9) . ?
O009 H009 0.8400 . ?
O009 N00D 1.372(8) . ?
C00A C00B 1.435(10) . ?
C00A C00C 1.410(10) . ?
C00A C00F 1.403(9) . ?
C00B H00B 0.9500 . ?
C00C H00C 0.9500 . ?
C00C C00H 1.353(10) . ?
N00D C00J 1.296(10) . ?
C00E C00J 1.489(10) . ?
C00F C00I 1.418(10) . ?
C00G H00G 0.9500 . ?
C00G C00H 1.387(10) . ?
C00G C00I 1.365(10) . ?
C00H H00H 0.9500 . ?
C00J C00L 1.482(11) . ?
O00K C00N 1.499(15) . ?
O00K C00O 1.400(18) . ?
C00L H00A 0.9800 . ?
C00L H00D 0.9800 . ?
C00L H00E 0.9800 . ?
C00M H00F 0.9800 . ?
C00M H00I 0.9800 . ?
C00M H00J 0.9800 . ?
C00M C00O 1.51(2) . ?
C00N H00K 0.9900 . ?
C00N H00L 0.9900 . ?
C00N C3 1.51(2) . ?
C00O H00M 0.9900 . ?
C00O H00N 0.9900 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 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
Cl1 Dy1 Dy1 93.56(4) . 7_556 ?
Cl1 Dy1 Cl2 169.78(6) . . ?
Cl2 Dy1 Dy1 96.64(4) . 7_556 ?
O2 Dy1 Dy1 36.67(11) 7_556 7_556 ?
O2 Dy1 Dy1 37.82(11) . 7_556 ?
O2 Dy1 Cl1 92.17(12) 7_556 . ?
O2 Dy1 Cl1 93.52(13) . . ?
O2 Dy1 Cl2 94.90(13) . . ?
O2 Dy1 Cl2 95.65(12) 7_556 . ?
O2 Dy1 O2 74.49(17) . 7_556 ?
O2 Dy1 O1 141.68(16) . . ?
O2 Dy1 O1 143.77(16) 7_556 . ?
O2 Dy1 O3 143.09(16) . 7_556 ?
O2 Dy1 O3 68.61(16) 7_556 7_556 ?
O2 Dy1 N1 75.49(17) . . ?
O2 Dy1 N1 149.98(17) 7_556 . ?
O1 Dy1 Dy1 178.28(13) . 7_556 ?
O1 Dy1 Cl1 84.79(13) . . ?
O1 Dy1 Cl2 85.01(13) . . ?
O1 Dy1 O3 75.18(16) . 7_556 ?
O1 Dy1 N1 66.22(18) . . ?
O3 Dy1 Dy1 105.28(12) 7_556 7_556 ?
O3 Dy1 Cl1 87.10(14) 7_556 . ?
O3 Dy1 Cl2 89.64(14) 7_556 . ?
O3 Dy1 N1 141.40(18) 7_556 . ?
N1 Dy1 Dy1 113.31(13) . 7_556 ?
N1 Dy1 Cl1 89.66(14) . . ?
N1 Dy1 Cl2 86.85(14) . . ?
Dy1 O2 Dy1 105.51(17) . 7_556 ?
C00F O2 Dy1 118.2(4) . 7_556 ?
C00F O2 Dy1 135.7(4) . . ?
C00E O1 Dy1 121.0(5) . . ?
C00I O3 Dy1 118.9(4) . 7_556 ?
N008 N1 Dy1 113.5(4) . . ?
C00B N1 Dy1 130.7(5) . . ?
C00B N1 N008 115.5(6) . . ?
N1 N008 H008 120.8 . . ?
C00E N008 N1 118.4(6) . . ?
C00E N008 H008 120.8 . . ?
N00D O009 H009 109.5 . . ?
C00C C00A C00B 115.4(6) . . ?
C00F C00A C00B 124.7(6) . . ?
C00F C00A C00C 119.9(6) . . ?
N1 C00B C00A 127.1(6) . . ?
N1 C00B H00B 116.5 . . ?
C00A C00B H00B 116.5 . . ?
C00A C00C H00C 119.2 . . ?
C00H C00C C00A 121.6(7) . . ?
C00H C00C H00C 119.2 . . ?
C00J N00D O009 112.0(6) . . ?
O1 C00E N008 120.8(6) . . ?
O1 C00E C00J 121.4(6) . . ?
N008 C00E C00J 117.8(6) . . ?
O2 C00F C00A 125.3(6) . . ?
O2 C00F C00I 118.3(6) . . ?
C00A C00F C00I 116.4(6) . . ?
C00H C00G H00G 120.0 . . ?
C00I C00G H00G 120.0 . . ?
C00I C00G C00H 120.0(7) . . ?
C00C C00H C00G 119.5(7) . . ?
C00C C00H H00H 120.2 . . ?
C00G C00H H00H 120.2 . . ?
O3 C00I C00F 115.2(6) . . ?
C00G C00I O3 122.3(7) . . ?
C00G C00I C00F 122.4(6) . . ?
N00D C00J C00E 112.4(6) . . ?
N00D C00J C00L 126.6(7) . . ?
C00L C00J C00E 120.9(7) . . ?
C00O O00K C00N 114.8(11) . . ?
C00J C00L H00A 109.5 . . ?
C00J C00L H00D 109.5 . . ?
C00J C00L H00E 109.5 . . ?
H00A C00L H00D 109.5 . . ?
H00A C00L H00E 109.5 . . ?
H00D C00L H00E 109.5 . . ?
H00F C00M H00I 109.5 . . ?
H00F C00M H00J 109.5 . . ?
H00I C00M H00J 109.5 . . ?
C00O C00M H00F 109.5 . . ?
C00O C00M H00I 109.5 . . ?
C00O C00M H00J 109.5 . . ?
O00K C00N H00K 110.1 . . ?
O00K C00N H00L 110.1 . . ?
O00K C00N C3 107.8(12) . . ?
H00K C00N H00L 108.5 . . ?
C3 C00N H00K 110.1 . . ?
C3 C00N H00L 110.1 . . ?
O00K C00O C00M 106.3(14) . . ?
O00K C00O H00M 110.5 . . ?
O00K C00O H00N 110.5 . . ?
C00M C00O H00M 110.5 . . ?
C00M C00O H00N 110.5 . . ?
H00M C00O H00N 108.7 . . ?
C00N C3 H3A 109.5 . . ?
C00N C3 H3B 109.5 . . ?
C00N C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 O2 C00F C00A -5.5(10) . . . . ?
Dy1 O2 C00F C00A -175.1(5) 7_556 . . . ?
Dy1 O2 C00F C00I 5.4(8) 7_556 . . . ?
Dy1 O2 C00F C00I 175.0(5) . . . . ?
Dy1 O1 C00E N008 -2.6(9) . . . . ?
Dy1 O1 C00E C00J 176.6(5) . . . . ?
Dy1 O3 C00I C00F -7.6(8) 7_556 . . . ?
Dy1 O3 C00I C00G 170.0(6) 7_556 . . . ?
Dy1 N1 N008 C00E 2.2(8) . . . . ?
Dy1 N1 C00B C00A 6.5(11) . . . . ?
O2 C00F C00I O3 1.4(9) . . . . ?
O2 C00F C00I C00G -176.2(7) . . . . ?
O1 C00E C00J N00D 178.6(7) . . . . ?
O1 C00E C00J C00L -2.1(11) . . . . ?
N1 N008 C00E O1 0.1(10) . . . . ?
N1 N008 C00E C00J -179.1(6) . . . . ?
N008 N1 C00B C00A -179.2(6) . . . . ?
N008 C00E C00J N00D -2.2(10) . . . . ?
N008 C00E C00J C00L 177.1(7) . . . . ?
O009 N00D C00J C00E 179.7(6) . . . . ?
O009 N00D C00J C00L 0.5(11) . . . . ?
C00A C00C C00H C00G 0.8(11) . . . . ?
C00A C00F C00I O3 -178.2(6) . . . . ?
C00A C00F C00I C00G 4.2(11) . . . . ?
C00B N1 N008 C00E -173.1(6) . . . . ?
C00B C00A C00C C00H -177.9(7) . . . . ?
C00B C00A C00F O2 -4.2(11) . . . . ?
C00B C00A C00F C00I 175.4(7) . . . . ?
C00C C00A C00B N1 -178.8(7) . . . . ?
C00C C00A C00F O2 177.8(6) . . . . ?
C00C C00A C00F C00I -2.7(10) . . . . ?
C00F C00A C00B N1 3.1(12) . . . . ?
C00F C00A C00C C00H 0.3(11) . . . . ?
C00H C00G C00I O3 179.2(7) . . . . ?
C00H C00G C00I C00F -3.3(12) . . . . ?
C00I C00G C00H C00C 0.7(12) . . . . ?
C00N O00K C00O C00M -177.6(12) . . . . ?
C00O O00K C00N C3 -81.6(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_complex2
_database_code_depnum_ccdc_archive 'CCDC 2004910'
loop_
_audit_author_name
_audit_author_address
'Joydev Acharya'
;IIT Kanpur
India
;
_audit_update_record             
;
2020-05-20 deposited with the CCDC.	2020-09-07 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT430_complex2            
;
PROBLEM: Short Inter D...A Contact  O005     ..O00K     .       2.53 Ang.
RESPONSE: This alert is due to disordered Oxygen atom (O00K) in the isolated solvent molecule.
;
_vrf_PLAT306_complex2            
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......         O2 Check
RESPONSE: O2 is atom of free solvent molecule in lattice and its hydrogen atoms were not located. This alert is coming due to the absence of hydrogen in the solvent water molecule.
;
# Added during the CSD deposition process: Wednesday 20 May 2020 11:59 AM
# end Validation Reply Form

_audit_creation_date             2020-05-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H18 Cl4 N6 O8 Y2, 2(C4 H10 O), O'
_chemical_formula_sum            'C28 H38 Cl4 N6 O11 Y2'
_chemical_formula_weight         954.26
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Y Cl'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 '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        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   14.9090(6)
_cell_length_b                   11.5451(6)
_cell_length_c                   22.9371(9)
_cell_angle_alpha                90
_cell_angle_beta                 90.379(4)
_cell_angle_gamma                90
_cell_volume                     3948.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7750
_cell_measurement_temperature    119.98(10)
_cell_measurement_theta_max      28.5790
_cell_measurement_theta_min      2.8560
_shelx_estimated_absorpt_T_max   0.938
_shelx_estimated_absorpt_T_min   0.938
_exptl_absorpt_coefficient_mu    3.256
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75431
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1928
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.881
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            20504
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.881
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.010
_diffrn_reflns_theta_min         2.732
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      119.98(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.881
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -7.00  24.00   0.50   88.00    --   -7.60  21.00-105.00   62
  2  ω    -86.00 -60.00   0.50   88.00    --   -7.60  21.00-105.00   52
  3  ω    -77.00 -51.00   0.50   88.00    --    7.20  21.00-105.00   52
  4  ω     63.00  88.00   0.50   88.00    --    7.20  77.00 -30.00   50
  5  ω     50.00  75.00   0.50   88.00    --    7.20  77.00  30.00   50
  6  ω     54.00  95.00   0.50   88.00    --    7.20  77.00 120.00   82
  7  ω      0.00  86.00   0.50   88.00    --    7.20  57.00 -90.00  172
  8  ω    -62.00 -17.00   0.50   88.00    --   -7.60 -82.00-180.00   90
  9  ω    -44.00  30.00   0.50   88.00    --   -7.60 -82.00-120.00  148
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0425687000
_diffrn_orient_matrix_UB_12      0.0167322000
_diffrn_orient_matrix_UB_13      -0.0107842000
_diffrn_orient_matrix_UB_21      -0.0170089000
_diffrn_orient_matrix_UB_22      -0.0024752000
_diffrn_orient_matrix_UB_23      -0.0289310000
_diffrn_orient_matrix_UB_31      -0.0126563000
_diffrn_orient_matrix_UB_32      0.0590772000
_diffrn_orient_matrix_UB_33      0.0018137000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3855
_reflns_number_total             4636
_reflns_odcompleteness_completeness 99.76
_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 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.429
_refine_diff_density_min         -1.024
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4636
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0580
_refine_ls_restrained_S_all      1.103
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0624P)²+41.3170P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1510
_refine_ls_wR_factor_ref         0.1561
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.05
Uanis(O2) \\sim Ueq, Uanis(O2) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.005
3.a Secondary CH2 refined with riding coordinates:
 C00N(H00K,H00L), C1(H1A,H1B)
3.b Aromatic/amide H refined with riding coordinates:
 N009(H009), C00B(H00B), C00G(H00G), C00I(H00I), C00J(H00J)
3.c Idealised Me refined as rotating group:
 C00L(H00A,H00C,H00D), C00M(H00E,H00F,H00H), C0AA(H0AA,H0AB,H0AC)
3.d Idealised tetrahedral OH refined as rotating group:
 O007(H007)
;
_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
Y001 Y 0.69857(3) 0.64040(4) 0.45236(2) 0.02140(15) Uani 1 1 d . . . . .
Cl02 Cl 0.70635(8) 0.47709(11) 0.53078(5) 0.0284(3) Uani 1 1 d . . . . .
Cl03 Cl 0.68044(9) 0.77652(12) 0.36115(5) 0.0304(3) Uani 1 1 d . . . . .
O004 O 0.6641(2) 0.7813(3) 0.51785(14) 0.0213(7) Uani 1 1 d . . . . .
O005 O 0.6833(2) 0.9515(3) 0.59354(15) 0.0294(8) Uani 1 1 d . . . . .
O006 O 0.6322(2) 0.4984(3) 0.39288(15) 0.0284(8) Uani 1 1 d . . . . .
O007 O 0.3847(3) 0.2959(3) 0.32987(16) 0.0316(8) Uani 1 1 d . . . . .
H007 H 0.330268 0.295212 0.334909 0.047 Uiso 1 1 calc R U . . .
N008 N 0.5345(3) 0.6362(4) 0.45747(17) 0.0224(8) Uani 1 1 d . . . . .
N009 N 0.4952(3) 0.5481(4) 0.42468(17) 0.0243(8) Uani 1 1 d . . . . .
H009 H 0.438145 0.536853 0.424661 0.029 Uiso 1 1 calc R U . . .
N00A N 0.4227(3) 0.3852(4) 0.36196(18) 0.0267(9) Uani 1 1 d . . . . .
C00B C 0.4783(3) 0.7050(4) 0.4826(2) 0.0240(10) Uani 1 1 d . . . . .
H00B H 0.417648 0.691128 0.475849 0.029 Uiso 1 1 calc R U . . .
C00C C 0.5883(3) 0.8331(4) 0.53695(19) 0.0206(9) Uani 1 1 d . . . . .
C00D C 0.5079(3) 0.3864(4) 0.3585(2) 0.0236(10) Uani 1 1 d . . . . .
C00E C 0.5007(3) 0.8010(4) 0.5199(2) 0.0227(9) Uani 1 1 d . . . . .
C00F C 0.5963(3) 0.9245(4) 0.5765(2) 0.0227(9) Uani 1 1 d . . . . .
C00G C 0.4375(3) 0.9566(5) 0.5780(2) 0.0286(11) Uani 1 1 d . . . . .
H00G H 0.387802 0.997942 0.590787 0.034 Uiso 1 1 calc R U . . .
C00H C 0.5501(3) 0.4818(4) 0.3933(2) 0.0228(9) Uani 1 1 d . . . . .
C00I C 0.4271(3) 0.8646(5) 0.5406(2) 0.0269(10) Uani 1 1 d . . . . .
H00I H 0.369622 0.843861 0.528551 0.032 Uiso 1 1 calc R U . . .
C00J C 0.5231(3) 0.9869(5) 0.5965(2) 0.0280(11) Uani 1 1 d . . . . .
H00J H 0.531445 1.048557 0.622074 0.034 Uiso 1 1 calc R U . . .
O00K O 0.6930(5) 1.0788(5) 0.6833(2) 0.0743(17) Uani 1 1 d . . . . .
C00L C 0.5675(4) 0.3058(5) 0.3257(2) 0.0337(12) Uani 1 1 d . . . . .
H00A H 0.545116 0.228142 0.329095 0.051 Uiso 1 1 calc R U . . .
H00C H 0.627154 0.309534 0.341676 0.051 Uiso 1 1 calc R U . . .
H00D H 0.568613 0.327883 0.285405 0.051 Uiso 1 1 calc R U . . .
C00M C 0.6471(9) 0.9647(10) 0.7584(5) 0.109(4) Uani 1 1 d . . . . .
H00E H 0.617192 0.915302 0.730745 0.163 Uiso 1 1 calc R U . . .
H00F H 0.608288 1.027918 0.768452 0.163 Uiso 1 1 calc R U . . .
H00H H 0.661688 0.921200 0.792791 0.163 Uiso 1 1 calc R U . . .
C00N C 0.7258(8) 1.0082(10) 0.7337(4) 0.091(3) Uani 1 1 d . . . . .
H00K H 0.764397 0.945796 0.720670 0.110 Uiso 1 1 calc R U . . .
H00L H 0.758633 1.055793 0.761420 0.110 Uiso 1 1 calc R U . . .
C1 C 0.6602(16) 1.2083(19) 0.7055(7) 0.239(13) Uani 1 1 d . U . . .
H1A H 0.598476 1.210345 0.718541 0.287 Uiso 1 1 calc R U . . .
H1B H 0.699895 1.242637 0.734405 0.287 Uiso 1 1 calc R U . . .
C0AA C 0.6728(10) 1.2565(12) 0.6449(6) 0.122(5) Uani 1 1 d . . . . .
H0AA H 0.698777 1.198219 0.620432 0.183 Uiso 1 1 calc R U . . .
H0AB H 0.712011 1.322469 0.646681 0.183 Uiso 1 1 calc R U . . .
H0AC H 0.615770 1.279596 0.629164 0.183 Uiso 1 1 calc R U . . .
O2 O 0.500000 1.377(2) 0.750000 0.226(10) Uani 1 2 d S TU 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
Y001 Y001 3.6725(9) 7_666 ?
Y001 Cl02 2.6079(13) . ?
Y001 Cl03 2.6291(13) . ?
Y001 O004 2.275(3) . ?
Y001 O004 2.336(3) 7_666 ?
Y001 O005 2.315(4) 7_666 ?
Y001 O006 2.348(3) . ?
Y001 N008 2.450(4) . ?
O004 C00C 1.354(6) . ?
O005 C00F 1.388(6) . ?
O006 C00H 1.238(6) . ?
O007 H007 0.8200 . ?
O007 N00A 1.386(5) . ?
N008 N009 1.393(6) . ?
N008 C00B 1.293(6) . ?
N009 H009 0.8600 . ?
N009 C00H 1.336(6) . ?
N00A C00D 1.274(7) . ?
C00B H00B 0.9300 . ?
C00B C00E 1.438(7) . ?
C00C C00E 1.411(7) . ?
C00C C00F 1.397(7) . ?
C00D C00H 1.497(7) . ?
C00D C00L 1.492(7) . ?
C00E C00I 1.405(7) . ?
C00F C00J 1.387(7) . ?
C00G H00G 0.9300 . ?
C00G C00I 1.373(8) . ?
C00G C00J 1.388(7) . ?
C00I H00I 0.9300 . ?
C00J H00J 0.9300 . ?
O00K C00N 1.495(13) . ?
O00K C1 1.65(3) . ?
C00L H00A 0.9600 . ?
C00L H00C 0.9600 . ?
C00L H00D 0.9600 . ?
C00M H00E 0.9600 . ?
C00M H00F 0.9600 . ?
C00M H00H 0.9600 . ?
C00M C00N 1.400(15) . ?
C00N H00K 0.9700 . ?
C00N H00L 0.9700 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C0AA 1.510(18) . ?
C0AA H0AA 0.9600 . ?
C0AA H0AB 0.9600 . ?
C0AA H0AC 0.9600 . ?

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
Cl02 Y001 Y001 94.08(3) . 7_666 ?
Cl02 Y001 Cl03 170.02(4) . . ?
Cl03 Y001 Y001 95.85(3) . 7_666 ?
O004 Y001 Y001 36.64(8) 7_666 7_666 ?
O004 Y001 Y001 37.78(8) . 7_666 ?
O004 Y001 Cl02 92.47(9) 7_666 . ?
O004 Y001 Cl02 94.06(9) . . ?
O004 Y001 Cl03 94.98(9) 7_666 . ?
O004 Y001 Cl03 94.33(9) . . ?
O004 Y001 O004 74.41(12) . 7_666 ?
O004 Y001 O005 143.47(12) . 7_666 ?
O004 Y001 O006 143.67(12) 7_666 . ?
O004 Y001 O006 141.90(12) . . ?
O004 Y001 N008 75.69(12) . . ?
O004 Y001 N008 150.10(12) 7_666 . ?
O005 Y001 Y001 105.69(9) 7_666 7_666 ?
O005 Y001 Cl02 87.24(10) 7_666 . ?
O005 Y001 Cl03 89.23(10) 7_666 . ?
O005 Y001 O004 69.06(12) 7_666 7_666 ?
O005 Y001 O006 74.62(12) 7_666 . ?
O005 Y001 N008 140.84(13) 7_666 . ?
O006 Y001 Y001 179.01(9) . 7_666 ?
O006 Y001 Cl02 84.98(10) . . ?
O006 Y001 Cl03 85.08(10) . . ?
O006 Y001 N008 66.22(13) . . ?
N008 Y001 Y001 113.47(10) . 7_666 ?
N008 Y001 Cl02 89.58(10) . . ?
N008 Y001 Cl03 87.28(10) . . ?
Y001 O004 Y001 105.59(12) . 7_666 ?
C00C O004 Y001 136.2(3) . . ?
C00C O004 Y001 117.8(3) . 7_666 ?
C00F O005 Y001 118.8(3) . 7_666 ?
C00H O006 Y001 121.1(3) . . ?
N00A O007 H007 109.5 . . ?
N009 N008 Y001 113.9(3) . . ?
C00B N008 Y001 131.3(3) . . ?
C00B N008 N009 114.6(4) . . ?
N008 N009 H009 121.6 . . ?
C00H N009 N008 116.9(4) . . ?
C00H N009 H009 121.6 . . ?
C00D N00A O007 112.3(4) . . ?
N008 C00B H00B 116.9 . . ?
N008 C00B C00E 126.1(4) . . ?
C00E C00B H00B 116.9 . . ?
O004 C00C C00E 124.6(4) . . ?
O004 C00C C00F 118.5(4) . . ?
C00F C00C C00E 116.9(4) . . ?
N00A C00D C00H 113.0(4) . . ?
N00A C00D C00L 128.5(5) . . ?
C00L C00D C00H 118.5(4) . . ?
C00C C00E C00B 125.3(4) . . ?
C00I C00E C00B 115.2(4) . . ?
C00I C00E C00C 119.5(5) . . ?
O005 C00F C00C 115.3(4) . . ?
C00J C00F O005 121.8(4) . . ?
C00J C00F C00C 122.9(5) . . ?
C00I C00G H00G 120.5 . . ?
C00I C00G C00J 119.0(5) . . ?
C00J C00G H00G 120.5 . . ?
O006 C00H N009 121.7(4) . . ?
O006 C00H C00D 121.4(4) . . ?
N009 C00H C00D 116.9(4) . . ?
C00E C00I H00I 119.0 . . ?
C00G C00I C00E 122.0(5) . . ?
C00G C00I H00I 119.0 . . ?
C00F C00J C00G 119.5(5) . . ?
C00F C00J H00J 120.3 . . ?
C00G C00J H00J 120.3 . . ?
C00N O00K C1 110.6(7) . . ?
C00D C00L H00A 109.5 . . ?
C00D C00L H00C 109.5 . . ?
C00D C00L H00D 109.5 . . ?
H00A C00L H00C 109.5 . . ?
H00A C00L H00D 109.5 . . ?
H00C C00L H00D 109.5 . . ?
H00E C00M H00F 109.5 . . ?
H00E C00M H00H 109.5 . . ?
H00F C00M H00H 109.5 . . ?
C00N C00M H00E 109.5 . . ?
C00N C00M H00F 109.5 . . ?
C00N C00M H00H 109.5 . . ?
O00K C00N H00K 111.0 . . ?
O00K C00N H00L 111.0 . . ?
C00M C00N O00K 103.7(10) . . ?
C00M C00N H00K 111.0 . . ?
C00M C00N H00L 111.0 . . ?
H00K C00N H00L 109.0 . . ?
O00K C1 H1A 113.5 . . ?
O00K C1 H1B 113.5 . . ?
H1A C1 H1B 110.8 . . ?
C0AA C1 O00K 90.6(14) . . ?
C0AA C1 H1A 113.5 . . ?
C0AA C1 H1B 113.5 . . ?
C1 C0AA H0AA 109.5 . . ?
C1 C0AA H0AB 109.5 . . ?
C1 C0AA H0AC 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Y001 O004 C00C C00E 4.4(7) . . . . ?
Y001 O004 C00C C00E 175.8(3) 7_666 . . . ?
Y001 O004 C00C C00F -175.9(3) . . . . ?
Y001 O004 C00C C00F -4.6(5) 7_666 . . . ?
Y001 O005 C00F C00C 6.9(5) 7_666 . . . ?
Y001 O005 C00F C00J -171.3(4) 7_666 . . . ?
Y001 O006 C00H N009 4.0(6) . . . . ?
Y001 O006 C00H C00D -175.9(3) . . . . ?
Y001 N008 N009 C00H -2.9(5) . . . . ?
Y001 N008 C00B C00E -6.0(8) . . . . ?
O004 C00C C00E C00B 3.7(7) . . . . ?
O004 C00C C00E C00I -177.1(4) . . . . ?
O004 C00C C00F O005 -1.4(6) . . . . ?
O004 C00C C00F C00J 176.7(4) . . . . ?
O005 C00F C00J C00G 179.8(5) . . . . ?
O007 N00A C00D C00H -179.6(4) . . . . ?
O007 N00A C00D C00L -0.5(7) . . . . ?
N008 N009 C00H O006 -0.5(7) . . . . ?
N008 N009 C00H C00D 179.4(4) . . . . ?
N008 C00B C00E C00C -2.4(8) . . . . ?
N008 C00B C00E C00I 178.3(5) . . . . ?
N009 N008 C00B C00E 178.4(4) . . . . ?
N00A C00D C00H O006 -177.1(5) . . . . ?
N00A C00D C00H N009 3.0(6) . . . . ?
C00B N008 N009 C00H 173.5(4) . . . . ?
C00B C00E C00I C00G 178.1(5) . . . . ?
C00C C00E C00I C00G -1.3(7) . . . . ?
C00C C00F C00J C00G 1.7(8) . . . . ?
C00E C00C C00F O005 178.2(4) . . . . ?
C00E C00C C00F C00J -3.6(7) . . . . ?
C00F C00C C00E C00B -176.0(5) . . . . ?
C00F C00C C00E C00I 3.3(7) . . . . ?
C00I C00G C00J C00F 0.5(8) . . . . ?
C00J C00G C00I C00E -0.7(8) . . . . ?
C00L C00D C00H O006 3.7(7) . . . . ?
C00L C00D C00H N009 -176.2(4) . . . . ?
C00N O00K C1 C0AA 157.8(10) . . . . ?
C1 O00K C00N C00M 81.5(11) . . . . ?

_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 1.347
_oxdiff_exptl_absorpt_empirical_full_min 0.729
