# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_20221018_10
_audit_block_doi                 10.5517/ccdc.csd.cc2j9k8p
_database_code_depnum_ccdc_archive 'CCDC 2332882'
loop_
_audit_author_name
_audit_author_address
'Zhiguo Xia'
;South China University of Technology
China
;
_audit_update_record             
;
2024-02-14 deposited with the CCDC.	2024-03-30 downloaded from the CCDC.
;
_audit_creation_date             2022-10-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cd1 Cl4, 2(C19 H18 P1)'
_chemical_formula_sum            'C38 H0.25 Cd Cl4 P2'
_chemical_formula_weight         772.77
_chemical_absolute_configuration ?
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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'

_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      cubic
_space_group_IT_number           198
_space_group_name_H-M_alt        'P 21 3'
_space_group_name_Hall           'P 2ac 2ab 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'

_cell_length_a                   15.49955(3)
_cell_length_b                   15.49955(3)
_cell_length_c                   15.49955(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3723.55(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    23493
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      73.9470
_cell_measurement_theta_min      4.0270
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.340
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.35615
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1497
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_unetI/netI     0.0158
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29156
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.132
_diffrn_reflns_theta_min         4.034
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -84.00 -59.00   0.50    0.50    --    0.00 -67.00  -9.00   50
  2  ω     83.00 109.00   0.50    0.50    --   95.20  67.00 124.00   52
  3  ω     80.00 106.00   0.50    0.50    --   95.20 -67.00  -9.00   52
  4  ω     40.00  66.00   0.50    0.50    --   95.20 -67.00  -9.00   52
  5  ω      8.00  33.00   0.50    0.50    --    0.00  67.00 124.00   50
  6  ω    -19.00   7.00   0.50    0.50    --    0.00 -67.00  -9.00   52
  7  ω    -47.00 -21.00   0.50    0.50    --    0.00 -67.00  -9.00   52
  8  ω    -14.00  84.00   0.50    0.50    --    0.00  19.00 120.00  196
  9  ω    -76.00 -51.00   0.50    0.50    --    0.00 -19.00  60.00   50
 10  ω    -22.00  15.00   0.50    0.50    --    0.00  57.00  30.00   74
 11  ω    -10.00  29.00   0.50    0.50    --    0.00 -82.00 -60.00   78
 12  ω      7.00  96.00   0.50    0.50    --   95.20 -61.00 -90.00  178
 13  ω     78.00 110.00   0.50    0.50    --   95.20 -15.00 120.00   64
 14  ω     87.00 138.00   0.50    0.50    --   95.20  77.00-150.00  102
 15  ω     34.00  60.00   0.50    0.50    --   95.20 -15.00 120.00   52
 16  ω     79.00 185.00   0.50    0.50    --   95.20  30.00 120.00  212
 17  ω    139.00 184.00   0.50    0.50    --   95.20  82.00 150.00   90
 18  ω    115.00 162.00   0.50    0.50    --   95.20  82.00 -60.00   94
 19  ω     88.00 177.00   0.50    0.50    --   95.20  82.00  90.00  178
 20  ω     11.00 106.00   0.50    0.50    --   95.20 -45.00   0.00  190
 21  ω     97.00 184.00   0.50    0.50    --   95.20  82.00  30.00  174
;
_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      0.0406965000
_diffrn_orient_matrix_UB_12      0.0499578000
_diffrn_orient_matrix_UB_13      0.0756743000
_diffrn_orient_matrix_UB_21      0.0644830000
_diffrn_orient_matrix_UB_22      0.0422898000
_diffrn_orient_matrix_UB_23      -0.0626241000
_diffrn_orient_matrix_UB_31      -0.0637285000
_diffrn_orient_matrix_UB_32      0.0748485000
_diffrn_orient_matrix_UB_33      -0.0150676000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.788
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.984
_reflns_number_gt                2525
_reflns_number_total             2539
_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 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.498
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details 
;
 Flack x determined using 1101 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.015(3)
_refine_ls_extinction_coef       0.00075(9)
_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   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         2539
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0201
_refine_ls_R_factor_gt           0.0201
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0384P)²+1.2400P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0567
_refine_ls_wR_factor_ref         0.0567
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H00H(0.33333) H00I(0.33333) H00J(0.33333) H00A(0.33333)
 H00D(0.33333) H00G(0.33333)
3.a Aromatic/amide H refined with riding coordinates:
 C007(H007), C008(H008), C009(H009), C00A(H00K), C00B(H00B), C00C(H00C),
 C00E(H00E), C00F(H00F), C00H(H00L), C00I(H00M)
3.b Idealised Me refined as rotating group:
 C006(H00H,H00I,H00J), C00J(H00A,H00D,H00G)
;
_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
Cd01 Cd 0.56238(2) 0.56238(2) 0.56238(2) 0.02158(12) Uani 1 3 d S T P . .
Cl02 Cl 0.59869(5) 0.48315(5) 0.69582(4) 0.02682(17) Uani 1 1 d . . . . .
Cl03 Cl 0.47146(4) 0.47146(4) 0.47146(4) 0.0288(3) Uani 1 3 d S T P . .
P004 P 0.78317(4) 0.21683(4) 0.71683(4) 0.0228(3) Uani 1 3 d S T P . .
P005 P 0.49587(4) -0.00413(4) 0.50413(4) 0.0211(2) Uani 1 3 d S T P . .
C006 C 0.42889(19) -0.07111(19) 0.57111(19) 0.0289(10) Uani 1 3 d S T P . .
H00H H 0.452496 -0.073244 0.628330 0.043 Uiso 0.3333 1 calc R U P A -1
H00I H 0.426756 -0.128330 0.547504 0.043 Uiso 0.3333 1 calc R U P A -1
H00J H 0.371670 -0.047504 0.573244 0.043 Uiso 0.3333 1 calc R U P A -1
C007 C 0.4810(2) 0.1191(2) 0.6330(2) 0.0317(7) Uani 1 1 d . . . . .
H007 H 0.465865 0.073703 0.669246 0.038 Uiso 1 1 calc R U . . .
C008 C 0.6683(2) 0.0854(2) 0.7570(2) 0.0324(7) Uani 1 1 d . . . . .
H008 H 0.630527 0.128906 0.773887 0.039 Uiso 1 1 calc R U . . .
C009 C 0.5198(2) 0.1726(2) 0.4916(2) 0.0297(6) Uani 1 1 d . . . . .
H009 H 0.529437 0.163171 0.433137 0.036 Uiso 1 1 calc R U . . .
C00A C 0.4876(3) 0.2020(2) 0.6652(2) 0.0391(8) Uani 1 1 d . . . . .
H00K H 0.475817 0.212486 0.723097 0.047 Uiso 1 1 calc R U . . .
C00B C 0.8075(2) 0.0402(2) 0.7039(2) 0.0297(6) Uani 1 1 d . . . . .
H00B H 0.862939 0.053604 0.685294 0.036 Uiso 1 1 calc R U . . .
C00C C 0.6987(2) -0.0651(2) 0.7362(2) 0.0356(7) Uani 1 1 d . . . . .
H00C H 0.680995 -0.122426 0.738584 0.043 Uiso 1 1 calc R U . . .
C00D C 0.49734(19) 0.10403(18) 0.54522(18) 0.0233(6) Uani 1 1 d . . . . .
C00E C 0.7809(2) -0.0451(2) 0.7079(2) 0.0345(7) Uani 1 1 d . . . . .
H00E H 0.818413 -0.089000 0.691565 0.041 Uiso 1 1 calc R U . . .
C00F C 0.6427(2) -0.0004(3) 0.7608(3) 0.0391(8) Uani 1 1 d . . . . .
H00F H 0.587560 -0.014292 0.779938 0.047 Uiso 1 1 calc R U . . .
C00G C 0.75075(18) 0.10598(19) 0.72781(19) 0.0233(6) Uani 1 1 d . . . . .
C00H C 0.5116(3) 0.2697(2) 0.6118(2) 0.0374(8) Uani 1 1 d . . . . .
H00L H 0.516917 0.325163 0.634198 0.045 Uiso 1 1 calc R U . . .
C00I C 0.5277(2) 0.2548(2) 0.5256(2) 0.0352(7) Uani 1 1 d . . . . .
H00M H 0.543879 0.300326 0.490060 0.042 Uiso 1 1 calc R U . . .
C00J C 0.71642(19) 0.28358(19) 0.78358(19) 0.0339(12) Uani 1 3 d S T P . .
H00A H 0.659688 0.287213 0.758987 0.051 Uiso 0.3333 1 calc R U P B -1
H00D H 0.741013 0.340312 0.787213 0.051 Uiso 0.3333 1 calc R U P B -1
H00G H 0.712787 0.258987 0.840312 0.051 Uiso 0.3333 1 calc R U P B -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
Cd01 Cl02 2.4702(7) 9 ?
Cd01 Cl02 2.4703(7) . ?
Cd01 Cl02 2.4702(7) 5 ?
Cd01 Cl03 2.4410(12) . ?
P004 C00G 1.798(3) 10_646 ?
P004 C00G 1.798(3) 7_665 ?
P004 C00G 1.798(3) . ?
P004 C00J 1.792(5) . ?
P005 C006 1.798(5) . ?
P005 C00D 1.793(3) . ?
P005 C00D 1.793(3) 8_645 ?
P005 C00D 1.793(3) 11_556 ?
C006 H00H 0.9600 . ?
C006 H00I 0.9600 . ?
C006 H00J 0.9600 . ?
C007 H007 0.9300 . ?
C007 C00A 1.382(5) . ?
C007 C00D 1.404(4) . ?
C008 H008 0.9300 . ?
C008 C00F 1.389(5) . ?
C008 C00G 1.393(4) . ?
C009 H009 0.9300 . ?
C009 C00D 1.393(4) . ?
C009 C00I 1.385(4) . ?
C00A H00K 0.9300 . ?
C00A C00H 1.387(5) . ?
C00B H00B 0.9300 . ?
C00B C00E 1.387(4) . ?
C00B C00G 1.396(4) . ?
C00C H00C 0.9300 . ?
C00C C00E 1.383(5) . ?
C00C C00F 1.380(5) . ?
C00E H00E 0.9300 . ?
C00F H00F 0.9300 . ?
C00H H00L 0.9300 . ?
C00H C00I 1.378(5) . ?
C00I H00M 0.9300 . ?
C00J H00A 0.9600 . ?
C00J H00D 0.9600 . ?
C00J H00G 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 Cd01 Cl02 109.801(18) 5 . ?
Cl02 Cd01 Cl02 109.798(18) 9 . ?
Cl02 Cd01 Cl02 109.799(18) 9 5 ?
Cl03 Cd01 Cl02 109.142(18) . 5 ?
Cl03 Cd01 Cl02 109.142(18) . 9 ?
Cl03 Cd01 Cl02 109.141(18) . . ?
C00G P004 C00G 109.33(10) . 10_646 ?
C00G P004 C00G 109.33(10) 7_665 10_646 ?
C00G P004 C00G 109.33(10) . 7_665 ?
C00J P004 C00G 109.61(10) . 10_646 ?
C00J P004 C00G 109.62(10) . . ?
C00J P004 C00G 109.61(10) . 7_665 ?
C00D P005 C006 109.99(10) 11_556 . ?
C00D P005 C006 109.99(10) 8_645 . ?
C00D P005 C006 109.99(10) . . ?
C00D P005 C00D 108.95(10) 8_645 . ?
C00D P005 C00D 108.95(10) 8_645 11_556 ?
C00D P005 C00D 108.94(10) 11_556 . ?
P005 C006 H00H 109.5 . . ?
P005 C006 H00I 109.5 . . ?
P005 C006 H00J 109.5 . . ?
H00H C006 H00I 109.5 . . ?
H00H C006 H00J 109.5 . . ?
H00I C006 H00J 109.5 . . ?
C00A C007 H007 120.3 . . ?
C00A C007 C00D 119.4(3) . . ?
C00D C007 H007 120.3 . . ?
C00F C008 H008 120.2 . . ?
C00F C008 C00G 119.6(3) . . ?
C00G C008 H008 120.2 . . ?
C00D C009 H009 120.1 . . ?
C00I C009 H009 120.1 . . ?
C00I C009 C00D 119.8(3) . . ?
C007 C00A H00K 119.7 . . ?
C007 C00A C00H 120.6(3) . . ?
C00H C00A H00K 119.7 . . ?
C00E C00B H00B 120.1 . . ?
C00E C00B C00G 119.8(3) . . ?
C00G C00B H00B 120.1 . . ?
C00E C00C H00C 119.9 . . ?
C00F C00C H00C 119.9 . . ?
C00F C00C C00E 120.3(3) . . ?
C007 C00D P005 119.8(2) . . ?
C009 C00D P005 120.3(2) . . ?
C009 C00D C007 119.8(3) . . ?
C00B C00E H00E 119.9 . . ?
C00C C00E C00B 120.1(3) . . ?
C00C C00E H00E 119.9 . . ?
C008 C00F H00F 119.8 . . ?
C00C C00F C008 120.3(3) . . ?
C00C C00F H00F 119.8 . . ?
C008 C00G P004 120.4(2) . . ?
C008 C00G C00B 119.8(3) . . ?
C00B C00G P004 119.8(2) . . ?
C00A C00H H00L 120.0 . . ?
C00I C00H C00A 120.0(3) . . ?
C00I C00H H00L 120.0 . . ?
C009 C00I H00M 119.7 . . ?
C00H C00I C009 120.5(3) . . ?
C00H C00I H00M 119.7 . . ?
P004 C00J H00A 109.5 . . ?
P004 C00J H00D 109.5 . . ?
P004 C00J H00G 109.5 . . ?
H00A C00J H00D 109.5 . . ?
H00A C00J H00G 109.5 . . ?
H00D C00J H00G 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
C006 P005 C00D C007 25.1(3) . . . . ?
C006 P005 C00D C009 -158.8(2) . . . . ?
C007 C00A C00H C00I 1.2(6) . . . . ?
C00A C007 C00D P005 176.0(3) . . . . ?
C00A C007 C00D C009 -0.1(5) . . . . ?
C00A C00H C00I C009 0.1(6) . . . . ?
C00D P005 C00D C007 145.8(3) 8_645 . . . ?
C00D P005 C00D C007 -95.5(3) 11_556 . . . ?
C00D P005 C00D C009 80.6(2) 11_556 . . . ?
C00D P005 C00D C009 -38.2(3) 8_645 . . . ?
C00D C007 C00A C00H -1.2(6) . . . . ?
C00D C009 C00I C00H -1.4(5) . . . . ?
C00E C00B C00G P004 -176.5(3) . . . . ?
C00E C00B C00G C008 1.1(5) . . . . ?
C00E C00C C00F C008 0.3(5) . . . . ?
C00F C008 C00G P004 176.6(3) . . . . ?
C00F C008 C00G C00B -1.0(5) . . . . ?
C00F C00C C00E C00B -0.2(5) . . . . ?
C00G P004 C00G C008 -98.5(3) 7_665 . . . ?
C00G P004 C00G C008 141.9(3) 10_646 . . . ?
C00G P004 C00G C00B 79.1(2) 7_665 . . . ?
C00G P004 C00G C00B -40.5(3) 10_646 . . . ?
C00G C008 C00F C00C 0.3(5) . . . . ?
C00G C00B C00E C00C -0.5(5) . . . . ?
C00I C009 C00D P005 -174.7(3) . . . . ?
C00I C009 C00D C007 1.4(5) . . . . ?
C00J P004 C00G C008 21.7(3) . . . . ?
C00J P004 C00G C00B -160.7(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 2.815
_oxdiff_exptl_absorpt_empirical_full_min 0.538
