# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_dspkspamd2nd_261121
_database_code_depnum_ccdc_archive 'CCDC 2209185'
loop_
_audit_author_name
_audit_author_address
'Puspendu Kuila'
;NIT ROURKELA
India
;
_audit_update_record             
;
2022-09-23 deposited with the CCDC.	2024-07-31 downloaded from the CCDC.
;
_audit_creation_date             2022-09-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C19 H22 F N O2)'
_chemical_formula_sum            'C38 H44 F2 N2 O4'
_chemical_formula_weight         630.75
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C19 H22 F N O2'
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'
F F 0.0171 0.0103 '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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.6691(5)
_cell_length_b                   21.3606(11)
_cell_length_c                   18.6802(11)
_cell_angle_alpha                90
_cell_angle_beta                 99.169(5)
_cell_angle_gamma                90
_cell_volume                     3414.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6638
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.2540
_cell_measurement_theta_min      1.9100
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.22271
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.928
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19547
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.928
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.094
_diffrn_reflns_theta_min         1.907
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -15.00  96.00   0.50   35.29    --   10.00  82.00 -30.00  222
  2  ω    -78.00  29.00   0.50   35.29    --   10.00 -77.00-120.00  214
  3  ω    -12.00  93.00   0.50   35.29    --   10.00  82.00  60.00  210
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II 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      -0.0093156000
_diffrn_orient_matrix_UB_12      -0.0320926000
_diffrn_orient_matrix_UB_13      -0.0092662000
_diffrn_orient_matrix_UB_21      -0.0373441000
_diffrn_orient_matrix_UB_22      0.0083825000
_diffrn_orient_matrix_UB_23      -0.0352969000
_diffrn_orient_matrix_UB_31      0.0735233000
_diffrn_orient_matrix_UB_32      0.0002072000
_diffrn_orient_matrix_UB_33      -0.0121403000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3633
_reflns_number_total             6971
_reflns_odcompleteness_completeness 98.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_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         0.262
_refine_diff_density_min         -0.161
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       0.0024(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         6971
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1094
_refine_ls_R_factor_gt           0.0536
_refine_ls_restrained_S_all      0.961
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0788P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1332
_refine_ls_wR_factor_ref         0.1552
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H008 of O008, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, H005 of O005
2.a Ternary CH refined with riding coordinates:
 C00M(H00M), C00R(H00R), C00U(H00U), C00V(H00V)
2.b Secondary CH2 refined with riding coordinates:
 C00D(H00A,H00B), C00F(H00E,H00F), C00X(H00G,H00I), C00Y(H00C,H00D)
2.c Aromatic/amide H refined with riding coordinates:
 C00H(H00H), C00J(H00J), C00K(H00K), C00N(H00N), C00P(H00P), C00T(H00T),
 C00W(H00W), C00Z(H00Z), C010(H010), C011(H011), C013(H013), C014(H014)
2.d Idealised Me refined as rotating group:
 C015(H01A,H01B,H01C), C016(H01J,H01K,H01L), C017(H01M,H01N,H01O), C018(H01D,
 H01E,H01F), C019(H01P,H01Q,H01R), C01A(H01G,H01H,H01I)
2.e Idealised tetrahedral OH refined as rotating group:
 O005(H005)
;
_atom_sites_solution_hydrogens   mixed
_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
F001 F -0.02601(17) 0.31228(5) 0.13750(7) 0.0881(4) Uani 1 1 d . . . . .
O002 O 0.31146(17) 0.32602(6) 0.30423(7) 0.0643(4) Uani 1 1 d . . . . .
O003 O 0.20338(16) 0.63159(6) 0.20995(7) 0.0648(4) Uani 1 1 d . . . . .
N004 N 0.57021(19) 0.34999(7) 0.33676(9) 0.0521(4) Uani 1 1 d . . . . .
O005 O 1.17622(17) 0.34813(7) 0.42774(8) 0.0763(4) Uani 1 1 d . . . . .
H005 H 1.196261 0.339995 0.387318 0.114 Uiso 1 1 calc R U . . .
N006 N -0.05397(19) 0.60586(6) 0.17510(8) 0.0489(4) Uani 1 1 d . . . . .
F007 F 0.53938(18) 0.64386(5) 0.38228(9) 0.1088(5) Uani 1 1 d . . . . .
O008 O -0.66212(18) 0.60906(8) 0.08635(9) 0.0832(5) Uani 1 1 d . . . . .
H008 H -0.691(3) 0.6167(10) 0.1365(12) 0.100 Uiso 1 1 d . U . . .
C009 C -0.0344(2) 0.50327(8) 0.11593(10) 0.0473(5) Uani 1 1 d . . . . .
C00A C 0.0649(3) 0.63357(8) 0.21813(11) 0.0518(5) Uani 1 1 d . . . . .
C00B C 0.5566(2) 0.45274(8) 0.39708(10) 0.0500(5) Uani 1 1 d . . . . .
C00C C 0.4490(3) 0.32282(8) 0.29501(10) 0.0516(5) Uani 1 1 d . . . . .
C00D C -0.0375(2) 0.57329(8) 0.10833(10) 0.0517(5) Uani 1 1 d . . . . .
H00A H 0.058412 0.586884 0.092528 0.062 Uiso 1 1 calc R U . . .
H00B H -0.123741 0.584945 0.071009 0.062 Uiso 1 1 calc R U . . .
C00E C -0.2115(2) 0.61976(8) 0.19463(10) 0.0520(5) Uani 1 1 d . . . . .
C00F C 0.5585(2) 0.38254(8) 0.40427(10) 0.0540(5) Uani 1 1 d . . . . .
H00E H 0.646184 0.370467 0.440599 0.065 Uiso 1 1 calc R U . . .
H00F H 0.463602 0.369240 0.421272 0.065 Uiso 1 1 calc R U . . .
C00G C 0.7259(2) 0.33526(8) 0.31512(11) 0.0534(5) Uani 1 1 d . . . . .
C00H C 0.8229(3) 0.39354(8) 0.32086(12) 0.0580(5) Uani 1 1 d . . . . .
H00H H 0.792440 0.425038 0.287199 0.070 Uiso 1 1 calc R U . . .
C00I C -0.4125(3) 0.66188(9) 0.09586(11) 0.0572(5) Uani 1 1 d . . . . .
C00J C -0.3078(2) 0.56119(8) 0.18847(12) 0.0585(5) Uani 1 1 d . . . . .
H00J H -0.275724 0.529183 0.221222 0.070 Uiso 1 1 calc R U . . .
C00K C -0.1241(2) 0.46555(9) 0.06560(10) 0.0580(5) Uani 1 1 d . . . . .
H00K H -0.187678 0.483889 0.026395 0.070 Uiso 1 1 calc R U . . .
C00L C 0.9289(3) 0.29304(9) 0.41332(11) 0.0566(5) Uani 1 1 d . . . . .
C00M C 0.5075(3) 0.28715(8) 0.23459(11) 0.0593(6) Uani 1 1 d . . . . .
H00M H 0.514548 0.242740 0.247895 0.071 Uiso 1 1 calc R U . . .
C00N C 0.0593(2) 0.47457(9) 0.17343(10) 0.0566(5) Uani 1 1 d . . . . .
H00N H 0.121007 0.499133 0.207843 0.068 Uiso 1 1 calc R U . . .
C00O C 0.9481(2) 0.40401(8) 0.36970(12) 0.0563(5) Uani 1 1 d . . . . .
C00P C 0.8039(3) 0.28539(8) 0.36401(12) 0.0594(6) Uani 1 1 d . . . . .
H00P H 0.760365 0.245515 0.359204 0.071 Uiso 1 1 calc R U . . .
C00Q C -0.4341(3) 0.55127(9) 0.14054(12) 0.0601(6) Uani 1 1 d . . . . .
C00R C -0.4983(2) 0.60069(10) 0.08679(11) 0.0624(6) Uani 1 1 d . . . . .
H00R H -0.486628 0.584691 0.038777 0.075 Uiso 1 1 calc R U . . .
C00S C -0.0274(3) 0.37578(9) 0.12987(12) 0.0592(6) Uani 1 1 d . . . . .
C00T C -0.2874(2) 0.66947(8) 0.14519(11) 0.0576(5) Uani 1 1 d . . . . .
H00T H -0.242783 0.709154 0.149560 0.069 Uiso 1 1 calc R U . . .
C00U C 1.0111(2) 0.35489(9) 0.42396(11) 0.0587(5) Uani 1 1 d . . . . .
H00U H 0.994195 0.370482 0.471430 0.070 Uiso 1 1 calc R U . . .
C00V C 0.0017(2) 0.66783(9) 0.27796(10) 0.0585(6) Uani 1 1 d . . . . .
H00V H -0.005374 0.712448 0.265642 0.070 Uiso 1 1 calc R U . . .
C00W C 0.0635(3) 0.41043(9) 0.18088(11) 0.0618(6) Uani 1 1 d . . . . .
H00W H 0.126725 0.391461 0.219744 0.074 Uiso 1 1 calc R U . . .
C00X C 0.6738(3) 0.31251(9) 0.23745(11) 0.0669(6) Uani 1 1 d . . . . .
H00G H 0.742940 0.279820 0.225355 0.080 Uiso 1 1 calc R U . . .
H00I H 0.674792 0.346759 0.203432 0.080 Uiso 1 1 calc R U . . .
C00Y C -0.1638(3) 0.64204(9) 0.27314(11) 0.0645(6) Uani 1 1 d . . . . .
H00C H -0.234433 0.674374 0.284739 0.077 Uiso 1 1 calc R U . . .
H00D H -0.165897 0.607477 0.306651 0.077 Uiso 1 1 calc R U . . .
C00Z C 0.4603(2) 0.48223(9) 0.34107(11) 0.0614(6) Uani 1 1 d . . . . .
H00Z H 0.398458 0.458009 0.306368 0.074 Uiso 1 1 calc R U . . .
C010 C 0.6474(2) 0.48950(9) 0.44772(11) 0.0629(6) Uani 1 1 d . . . . .
H010 H 0.713435 0.470496 0.485631 0.075 Uiso 1 1 calc R U . . .
C011 C -0.1214(3) 0.40119(9) 0.07221(12) 0.0639(6) Uani 1 1 d . . . . .
H011 H -0.182228 0.376006 0.038155 0.077 Uiso 1 1 calc R U . . .
C012 C 0.5460(3) 0.58041(10) 0.38733(15) 0.0720(7) Uani 1 1 d . . . . .
C013 C 0.6424(3) 0.55415(10) 0.44340(13) 0.0721(6) Uani 1 1 d . . . . .
H013 H 0.703467 0.578790 0.477953 0.087 Uiso 1 1 calc R U . . .
C014 C 0.4535(3) 0.54647(10) 0.33520(12) 0.0720(6) Uani 1 1 d . . . . .
H014 H 0.388513 0.565971 0.297294 0.086 Uiso 1 1 calc R U . . .
C015 C -0.4782(3) 0.71283(10) 0.04384(12) 0.0779(7) Uani 1 1 d . . . . .
H01A H -0.478826 0.698883 -0.005059 0.117 Uiso 1 1 calc R U . . .
H01B H -0.414493 0.749662 0.052639 0.117 Uiso 1 1 calc R U . . .
H01C H -0.582934 0.722374 0.050853 0.117 Uiso 1 1 calc R U . . .
C016 C 0.9964(3) 0.24113(9) 0.46357(12) 0.0768(7) Uani 1 1 d . . . . .
H01J H 0.992371 0.252950 0.512826 0.115 Uiso 1 1 calc R U . . .
H01K H 1.102929 0.233851 0.457755 0.115 Uiso 1 1 calc R U . . .
H01L H 0.936690 0.203581 0.452095 0.115 Uiso 1 1 calc R U . . .
C017 C 1.0316(3) 0.46555(9) 0.37520(13) 0.0814(7) Uani 1 1 d . . . . .
H01M H 0.983244 0.492853 0.337342 0.122 Uiso 1 1 calc R U . . .
H01N H 1.139014 0.459096 0.370303 0.122 Uiso 1 1 calc R U . . .
H01O H 1.026132 0.484183 0.421498 0.122 Uiso 1 1 calc R U . . .
C018 C 0.1046(3) 0.66079(10) 0.35032(11) 0.0817(7) Uani 1 1 d . . . . .
H01D H 0.113883 0.617253 0.363011 0.123 Uiso 1 1 calc R U . . .
H01E H 0.059301 0.683038 0.386523 0.123 Uiso 1 1 calc R U . . .
H01F H 0.206191 0.677597 0.347634 0.123 Uiso 1 1 calc R U . . .
C019 C 0.4018(3) 0.29311(10) 0.16317(12) 0.0801(7) Uani 1 1 d . . . . .
H01P H 0.298531 0.279624 0.168289 0.120 Uiso 1 1 calc R U . . .
H01Q H 0.440728 0.267506 0.127749 0.120 Uiso 1 1 calc R U . . .
H01R H 0.398603 0.336018 0.147717 0.120 Uiso 1 1 calc R U . . .
C01A C -0.5190(3) 0.48981(10) 0.13502(13) 0.0881(7) Uani 1 1 d . . . . .
H01G H -0.512510 0.470821 0.089017 0.132 Uiso 1 1 calc R U . . .
H01H H -0.626622 0.496654 0.139204 0.132 Uiso 1 1 calc R U . . .
H01I H -0.472067 0.462624 0.173320 0.132 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
F001 C00S 1.364(2) . ?
O002 C00C 1.234(2) . ?
O003 C00A 1.235(2) . ?
N004 C00C 1.337(2) . ?
N004 C00F 1.458(2) . ?
N004 C00G 1.503(2) . ?
O005 H005 0.8200 . ?
O005 C00U 1.429(2) . ?
N006 C00A 1.339(2) . ?
N006 C00D 1.455(2) . ?
N006 C00E 1.498(2) . ?
F007 C012 1.359(2) . ?
O008 H008 1.02(2) . ?
O008 C00R 1.430(2) . ?
C009 C00D 1.502(2) . ?
C009 C00K 1.380(2) . ?
C009 C00N 1.383(2) . ?
C00A C00V 1.510(3) . ?
C00B C00F 1.505(2) . ?
C00B C00Z 1.382(3) . ?
C00B C010 1.376(3) . ?
C00C C00M 1.514(3) . ?
C00D H00A 0.9700 . ?
C00D H00B 0.9700 . ?
C00E C00J 1.498(3) . ?
C00E C00T 1.490(3) . ?
C00E C00Y 1.535(3) . ?
C00F H00E 0.9700 . ?
C00F H00F 0.9700 . ?
C00G C00H 1.497(3) . ?
C00G C00P 1.493(3) . ?
C00G C00X 1.528(3) . ?
C00H H00H 0.9300 . ?
C00H C00O 1.321(3) . ?
C00I C00R 1.500(3) . ?
C00I C00T 1.316(3) . ?
C00I C015 1.509(3) . ?
C00J H00J 0.9300 . ?
C00J C00Q 1.316(3) . ?
C00K H00K 0.9300 . ?
C00K C011 1.380(3) . ?
C00L C00P 1.316(3) . ?
C00L C00U 1.499(3) . ?
C00L C016 1.509(3) . ?
C00M H00M 0.9800 . ?
C00M C00X 1.533(3) . ?
C00M C019 1.498(3) . ?
C00N H00N 0.9300 . ?
C00N C00W 1.377(2) . ?
C00O C00U 1.500(3) . ?
C00O C017 1.496(3) . ?
C00P H00P 0.9300 . ?
C00Q C00R 1.501(3) . ?
C00Q C01A 1.500(3) . ?
C00R H00R 0.9800 . ?
C00S C00W 1.356(3) . ?
C00S C011 1.356(3) . ?
C00T H00T 0.9300 . ?
C00U H00U 0.9800 . ?
C00V H00V 0.9800 . ?
C00V C00Y 1.526(3) . ?
C00V C018 1.504(3) . ?
C00W H00W 0.9300 . ?
C00X H00G 0.9700 . ?
C00X H00I 0.9700 . ?
C00Y H00C 0.9700 . ?
C00Y H00D 0.9700 . ?
C00Z H00Z 0.9300 . ?
C00Z C014 1.377(3) . ?
C010 H010 0.9300 . ?
C010 C013 1.383(3) . ?
C011 H011 0.9300 . ?
C012 C013 1.353(3) . ?
C012 C014 1.367(3) . ?
C013 H013 0.9300 . ?
C014 H014 0.9300 . ?
C015 H01A 0.9600 . ?
C015 H01B 0.9600 . ?
C015 H01C 0.9600 . ?
C016 H01J 0.9600 . ?
C016 H01K 0.9600 . ?
C016 H01L 0.9600 . ?
C017 H01M 0.9600 . ?
C017 H01N 0.9600 . ?
C017 H01O 0.9600 . ?
C018 H01D 0.9600 . ?
C018 H01E 0.9600 . ?
C018 H01F 0.9600 . ?
C019 H01P 0.9600 . ?
C019 H01Q 0.9600 . ?
C019 H01R 0.9600 . ?
C01A H01G 0.9600 . ?
C01A H01H 0.9600 . ?
C01A H01I 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
C00C N004 C00F 123.71(16) . . ?
C00C N004 C00G 114.07(15) . . ?
C00F N004 C00G 121.49(16) . . ?
C00U O005 H005 109.5 . . ?
C00A N006 C00D 123.68(16) . . ?
C00A N006 C00E 114.22(15) . . ?
C00D N006 C00E 121.41(15) . . ?
C00R O008 H008 113.7(13) . . ?
C00K C009 C00D 121.15(17) . . ?
C00K C009 C00N 117.90(17) . . ?
C00N C009 C00D 120.95(17) . . ?
O003 C00A N006 125.50(18) . . ?
O003 C00A C00V 125.63(19) . . ?
N006 C00A C00V 108.86(18) . . ?
C00Z C00B C00F 121.22(17) . . ?
C010 C00B C00F 120.67(18) . . ?
C010 C00B C00Z 118.08(18) . . ?
O002 C00C N004 125.56(18) . . ?
O002 C00C C00M 125.28(18) . . ?
N004 C00C C00M 109.16(18) . . ?
N006 C00D C009 113.44(15) . . ?
N006 C00D H00A 108.9 . . ?
N006 C00D H00B 108.9 . . ?
C009 C00D H00A 108.9 . . ?
C009 C00D H00B 108.9 . . ?
H00A C00D H00B 107.7 . . ?
N006 C00E C00J 109.53(14) . . ?
N006 C00E C00Y 100.18(15) . . ?
C00J C00E C00Y 113.23(16) . . ?
C00T C00E N006 108.67(15) . . ?
C00T C00E C00J 111.21(17) . . ?
C00T C00E C00Y 113.35(15) . . ?
N004 C00F C00B 113.52(15) . . ?
N004 C00F H00E 108.9 . . ?
N004 C00F H00F 108.9 . . ?
C00B C00F H00E 108.9 . . ?
C00B C00F H00F 108.9 . . ?
H00E C00F H00F 107.7 . . ?
N004 C00G C00X 100.37(15) . . ?
C00H C00G N004 108.96(14) . . ?
C00H C00G C00X 114.20(16) . . ?
C00P C00G N004 108.87(15) . . ?
C00P C00G C00H 110.81(18) . . ?
C00P C00G C00X 112.97(15) . . ?
C00G C00H H00H 117.2 . . ?
C00O C00H C00G 125.51(18) . . ?
C00O C00H H00H 117.2 . . ?
C00R C00I C015 115.2(2) . . ?
C00T C00I C00R 121.65(19) . . ?
C00T C00I C015 123.10(19) . . ?
C00E C00J H00J 117.3 . . ?
C00Q C00J C00E 125.42(19) . . ?
C00Q C00J H00J 117.3 . . ?
C009 C00K H00K 119.3 . . ?
C009 C00K C011 121.40(19) . . ?
C011 C00K H00K 119.3 . . ?
C00P C00L C00U 121.56(18) . . ?
C00P C00L C016 122.58(19) . . ?
C00U C00L C016 115.8(2) . . ?
C00C C00M H00M 108.2 . . ?
C00C C00M C00X 102.75(16) . . ?
C00X C00M H00M 108.2 . . ?
C019 C00M C00C 113.03(18) . . ?
C019 C00M H00M 108.2 . . ?
C019 C00M C00X 116.04(18) . . ?
C009 C00N H00N 119.3 . . ?
C00W C00N C009 121.49(18) . . ?
C00W C00N H00N 119.3 . . ?
C00H C00O C00U 121.26(18) . . ?
C00H C00O C017 122.12(19) . . ?
C017 C00O C00U 116.6(2) . . ?
C00G C00P H00P 117.2 . . ?
C00L C00P C00G 125.57(18) . . ?
C00L C00P H00P 117.2 . . ?
C00J C00Q C00R 121.40(18) . . ?
C00J C00Q C01A 122.2(2) . . ?
C01A C00Q C00R 116.4(2) . . ?
O008 C00R C00I 111.46(17) . . ?
O008 C00R C00Q 110.70(17) . . ?
O008 C00R H00R 106.6 . . ?
C00I C00R C00Q 114.39(18) . . ?
C00I C00R H00R 106.6 . . ?
C00Q C00R H00R 106.6 . . ?
C00W C00S F001 118.4(2) . . ?
C00W C00S C011 123.25(18) . . ?
C011 C00S F001 118.4(2) . . ?
C00E C00T H00T 117.3 . . ?
C00I C00T C00E 125.40(18) . . ?
C00I C00T H00T 117.3 . . ?
O005 C00U C00L 111.65(16) . . ?
O005 C00U C00O 110.99(17) . . ?
O005 C00U H00U 106.4 . . ?
C00L C00U C00O 114.36(18) . . ?
C00L C00U H00U 106.4 . . ?
C00O C00U H00U 106.4 . . ?
C00A C00V H00V 108.3 . . ?
C00A C00V C00Y 103.29(16) . . ?
C00Y C00V H00V 108.3 . . ?
C018 C00V C00A 112.57(17) . . ?
C018 C00V H00V 108.3 . . ?
C018 C00V C00Y 115.73(18) . . ?
C00N C00W H00W 121.0 . . ?
C00S C00W C00N 117.99(19) . . ?
C00S C00W H00W 121.0 . . ?
C00G C00X C00M 106.22(16) . . ?
C00G C00X H00G 110.5 . . ?
C00G C00X H00I 110.5 . . ?
C00M C00X H00G 110.5 . . ?
C00M C00X H00I 110.5 . . ?
H00G C00X H00I 108.7 . . ?
C00E C00Y H00C 110.5 . . ?
C00E C00Y H00D 110.5 . . ?
C00V C00Y C00E 106.01(16) . . ?
C00V C00Y H00C 110.5 . . ?
C00V C00Y H00D 110.5 . . ?
H00C C00Y H00D 108.7 . . ?
C00B C00Z H00Z 119.1 . . ?
C014 C00Z C00B 121.9(2) . . ?
C014 C00Z H00Z 119.1 . . ?
C00B C010 H010 119.3 . . ?
C00B C010 C013 121.4(2) . . ?
C013 C010 H010 119.3 . . ?
C00K C011 H011 121.0 . . ?
C00S C011 C00K 117.97(19) . . ?
C00S C011 H011 121.0 . . ?
F007 C012 C014 117.8(2) . . ?
C013 C012 F007 118.7(2) . . ?
C013 C012 C014 123.5(2) . . ?
C010 C013 H013 121.0 . . ?
C012 C013 C010 117.9(2) . . ?
C012 C013 H013 121.0 . . ?
C00Z C014 H014 121.3 . . ?
C012 C014 C00Z 117.3(2) . . ?
C012 C014 H014 121.3 . . ?
C00I C015 H01A 109.5 . . ?
C00I C015 H01B 109.5 . . ?
C00I C015 H01C 109.5 . . ?
H01A C015 H01B 109.5 . . ?
H01A C015 H01C 109.5 . . ?
H01B C015 H01C 109.5 . . ?
C00L C016 H01J 109.5 . . ?
C00L C016 H01K 109.5 . . ?
C00L C016 H01L 109.5 . . ?
H01J C016 H01K 109.5 . . ?
H01J C016 H01L 109.5 . . ?
H01K C016 H01L 109.5 . . ?
C00O C017 H01M 109.5 . . ?
C00O C017 H01N 109.5 . . ?
C00O C017 H01O 109.5 . . ?
H01M C017 H01N 109.5 . . ?
H01M C017 H01O 109.5 . . ?
H01N C017 H01O 109.5 . . ?
C00V C018 H01D 109.5 . . ?
C00V C018 H01E 109.5 . . ?
C00V C018 H01F 109.5 . . ?
H01D C018 H01E 109.5 . . ?
H01D C018 H01F 109.5 . . ?
H01E C018 H01F 109.5 . . ?
C00M C019 H01P 109.5 . . ?
C00M C019 H01Q 109.5 . . ?
C00M C019 H01R 109.5 . . ?
H01P C019 H01Q 109.5 . . ?
H01P C019 H01R 109.5 . . ?
H01Q C019 H01R 109.5 . . ?
C00Q C01A H01G 109.5 . . ?
C00Q C01A H01H 109.5 . . ?
C00Q C01A H01I 109.5 . . ?
H01G C01A H01H 109.5 . . ?
H01G C01A H01I 109.5 . . ?
H01H C01A H01I 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
F001 C00S C00W C00N -178.91(18) . . . . ?
F001 C00S C011 C00K 178.91(18) . . . . ?
O002 C00C C00M C00X 166.04(18) . . . . ?
O002 C00C C00M C019 40.2(3) . . . . ?
O003 C00A C00V C00Y -166.73(18) . . . . ?
O003 C00A C00V C018 -41.2(3) . . . . ?
N004 C00C C00M C00X -14.18(19) . . . . ?
N004 C00C C00M C019 -140.00(17) . . . . ?
N004 C00G C00H C00O 110.1(2) . . . . ?
N004 C00G C00P C00L -110.7(2) . . . . ?
N004 C00G C00X C00M -26.29(18) . . . . ?
N006 C00A C00V C00Y 13.56(19) . . . . ?
N006 C00A C00V C018 139.11(17) . . . . ?
N006 C00E C00J C00Q -113.0(2) . . . . ?
N006 C00E C00T C00I 112.9(2) . . . . ?
N006 C00E C00Y C00V 26.35(18) . . . . ?
F007 C012 C013 C010 179.89(17) . . . . ?
F007 C012 C014 C00Z -179.61(18) . . . . ?
C009 C00K C011 C00S -0.1(3) . . . . ?
C009 C00N C00W C00S 0.1(3) . . . . ?
C00A N006 C00D C009 102.3(2) . . . . ?
C00A N006 C00E C00J -138.51(17) . . . . ?
C00A N006 C00E C00T 99.81(18) . . . . ?
C00A N006 C00E C00Y -19.25(19) . . . . ?
C00A C00V C00Y C00E -25.14(19) . . . . ?
C00B C00Z C014 C012 -0.1(3) . . . . ?
C00B C010 C013 C012 -0.5(3) . . . . ?
C00C N004 C00F C00B -102.3(2) . . . . ?
C00C N004 C00G C00H 138.90(17) . . . . ?
C00C N004 C00G C00P -100.15(18) . . . . ?
C00C N004 C00G C00X 18.66(19) . . . . ?
C00C C00M C00X C00G 25.43(19) . . . . ?
C00D N006 C00A O003 -5.3(3) . . . . ?
C00D N006 C00A C00V 174.45(15) . . . . ?
C00D N006 C00E C00J 50.7(2) . . . . ?
C00D N006 C00E C00T -71.00(19) . . . . ?
C00D N006 C00E C00Y 169.94(15) . . . . ?
C00D C009 C00K C011 179.83(18) . . . . ?
C00D C009 C00N C00W -179.83(18) . . . . ?
C00E N006 C00A O003 -175.84(17) . . . . ?
C00E N006 C00A C00V 3.9(2) . . . . ?
C00E N006 C00D C009 -87.81(19) . . . . ?
C00E C00J C00Q C00R -1.9(3) . . . . ?
C00E C00J C00Q C01A 176.30(19) . . . . ?
C00F N004 C00C O002 6.5(3) . . . . ?
C00F N004 C00C C00M -173.28(15) . . . . ?
C00F N004 C00G C00H -50.5(2) . . . . ?
C00F N004 C00G C00P 70.4(2) . . . . ?
C00F N004 C00G C00X -170.79(15) . . . . ?
C00F C00B C00Z C014 177.74(19) . . . . ?
C00F C00B C010 C013 -177.47(18) . . . . ?
C00G N004 C00C O002 176.81(17) . . . . ?
C00G N004 C00C C00M -3.0(2) . . . . ?
C00G N004 C00F C00B 88.1(2) . . . . ?
C00G C00H C00O C00U 3.1(3) . . . . ?
C00G C00H C00O C017 -175.27(19) . . . . ?
C00H C00G C00P C00L 9.1(3) . . . . ?
C00H C00G C00X C00M -142.68(17) . . . . ?
C00H C00O C00U O005 132.3(2) . . . . ?
C00H C00O C00U C00L 4.9(3) . . . . ?
C00J C00E C00T C00I -7.7(3) . . . . ?
C00J C00E C00Y C00V 142.88(16) . . . . ?
C00J C00Q C00R O008 -130.4(2) . . . . ?
C00J C00Q C00R C00I -3.5(3) . . . . ?
C00K C009 C00D N006 133.03(18) . . . . ?
C00K C009 C00N C00W -0.2(3) . . . . ?
C00N C009 C00D N006 -47.4(2) . . . . ?
C00N C009 C00K C011 0.2(3) . . . . ?
C00P C00G C00H C00O -9.7(3) . . . . ?
C00P C00G C00X C00M 89.5(2) . . . . ?
C00P C00L C00U O005 -132.6(2) . . . . ?
C00P C00L C00U C00O -5.5(3) . . . . ?
C00R C00I C00T C00E 3.1(3) . . . . ?
C00T C00E C00J C00Q 7.1(3) . . . . ?
C00T C00E C00Y C00V -89.2(2) . . . . ?
C00T C00I C00R O008 129.4(2) . . . . ?
C00T C00I C00R C00Q 2.9(3) . . . . ?
C00U C00L C00P C00G -1.9(3) . . . . ?
C00W C00S C011 C00K -0.1(3) . . . . ?
C00X C00G C00H C00O -138.6(2) . . . . ?
C00X C00G C00P C00L 138.7(2) . . . . ?
C00Y C00E C00J C00Q 136.1(2) . . . . ?
C00Y C00E C00T C00I -136.6(2) . . . . ?
C00Z C00B C00F N004 47.7(2) . . . . ?
C00Z C00B C010 C013 0.4(3) . . . . ?
C010 C00B C00F N004 -134.43(19) . . . . ?
C010 C00B C00Z C014 -0.1(3) . . . . ?
C011 C00S C00W C00N 0.1(3) . . . . ?
C013 C012 C014 C00Z 0.1(3) . . . . ?
C014 C012 C013 C010 0.2(3) . . . . ?
C015 C00I C00R O008 -51.7(2) . . . . ?
C015 C00I C00R C00Q -178.19(17) . . . . ?
C015 C00I C00T C00E -175.78(18) . . . . ?
C016 C00L C00P C00G 176.69(17) . . . . ?
C016 C00L C00U O005 48.7(2) . . . . ?
C016 C00L C00U C00O 175.80(16) . . . . ?
C017 C00O C00U O005 -49.2(2) . . . . ?
C017 C00O C00U C00L -176.66(17) . . . . ?
C018 C00V C00Y C00E -148.62(17) . . . . ?
C019 C00M C00X C00G 149.28(17) . . . . ?
C01A C00Q C00R O008 51.4(2) . . . . ?
C01A C00Q C00R C00I 178.28(18) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.249 0.116 0.541 17.3 0.3 ?
2 0.249 0.384 0.041 17.3 0.3 ?
3 0.751 0.616 0.959 17.3 0.3 ?
4 0.751 0.884 0.459 17.3 0.3 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 3.196
_oxdiff_exptl_absorpt_empirical_full_min 0.315
