# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_pd-tmcpp
_audit_block_doi                 10.5517/ccdc.csd.cc22gvdt
_database_code_depnum_ccdc_archive 'CCDC 1920896'
loop_
_audit_author_name
_audit_author_address
'li shuai'
;sysu
China
;
_audit_update_record             
;
2019-06-05 deposited with the CCDC.	2019-09-30 downloaded from the CCDC.
;
_audit_creation_date             2019-05-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H36 N4 O8 Pd'
_chemical_formula_sum            'C52 H36 N4 O8 Pd'
_chemical_formula_weight         951.25
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     C4A-C5-MGCL2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   33.5643(16)
_cell_length_b                   21.7048(9)
_cell_length_c                   6.9605(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5070.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2842
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.6240
_cell_measurement_theta_min      4.0600
_shelx_estimated_absorpt_T_max   0.429
_shelx_estimated_absorpt_T_min   0.429
_exptl_absorpt_coefficient_mu    3.394
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49114
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle

_exptl_crystal_F_000             1944
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            9844
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.827
_diffrn_reflns_theta_min         4.074
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6525
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -64.00 -18.00   1.00   14.00    --  -39.83  19.00  90.00   46
  2  ω   -112.00 -15.00   1.00   14.00    --  -39.83 -38.00 -90.00   97
  3  ω     52.00 174.00   1.00   60.00    --  104.53  15.00 -30.00  122
  4  ω    117.00 178.00   1.00   60.00    --  104.53 125.00-180.00   61
  5  ω     22.00  64.00   1.00   60.00    --  104.53 -94.00   0.00   42
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0431663000
_diffrn_orient_matrix_UB_12      0.0088420000
_diffrn_orient_matrix_UB_13      0.0703101000
_diffrn_orient_matrix_UB_21      -0.0063511000
_diffrn_orient_matrix_UB_22      0.0702718000
_diffrn_orient_matrix_UB_23      0.0045227000
_diffrn_orient_matrix_UB_31      -0.0143186000
_diffrn_orient_matrix_UB_32      -0.0044522000
_diffrn_orient_matrix_UB_33      0.2097660000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3682
_reflns_number_total             4842
_reflns_odcompleteness_completeness 99.02
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.458
_refine_diff_density_min         -1.531
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         4842
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0720
_refine_ls_restrained_S_all      1.081
_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)+(0.0281P)²+37.9311P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1524
_refine_ls_wR_factor_ref         0.1663
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C23(H23), C24(H24), C14(H14), C15(H15), C7(H7), C6(H6), C21(H21), C1(H1),
 C20(H20), C2(H2), C9(H9), C10(H10)
2.b Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Pd1 Pd 0.500000 0.500000 0.000000 0.03045(17) Uani 1 2 d S T P . .
O3 O 0.26896(12) 0.23727(19) -0.2855(7) 0.0418(11) Uani 1 1 d . . . . .
O4 O 0.30730(12) 0.15885(18) -0.1857(7) 0.0427(11) Uani 1 1 d . . . . .
N2 N 0.44827(14) 0.47636(19) 0.1319(7) 0.0308(11) Uani 1 1 d . . . . .
N1 N 0.50818(15) 0.5666(2) 0.1998(7) 0.0318(11) Uani 1 1 d . . . . .
O1 O 0.33932(15) 0.7109(2) 0.9947(8) 0.0541(12) Uani 1 1 d . . . . .
O2 O 0.34069(16) 0.6178(2) 1.1301(7) 0.0581(14) Uani 1 1 d . . . . .
C16 C 0.42223(17) 0.4307(2) 0.0744(8) 0.0295(12) Uani 1 1 d . . . . .
C17 C 0.42683(18) 0.3934(2) -0.0850(9) 0.0343(13) Uani 1 1 d . . . . .
C19 C 0.39463(17) 0.3466(2) -0.1241(8) 0.0305(12) Uani 1 1 d . . . . .
C23 C 0.37164(16) 0.2412(2) -0.1266(8) 0.0294(12) Uani 1 1 d . . . . .
H23 H 0.376631 0.199498 -0.108219 0.035 Uiso 1 1 calc R . . . .
C24 C 0.40149(17) 0.2840(2) -0.0972(8) 0.0298(12) Uani 1 1 d . . . . .
H24 H 0.426601 0.270781 -0.058780 0.036 Uiso 1 1 calc R . . . .
C4 C 0.44736(18) 0.5534(3) 0.3896(9) 0.0337(13) Uani 1 1 d . . . . .
C3 C 0.48420(18) 0.5800(2) 0.3509(9) 0.0355(13) Uani 1 1 d . . . . .
C8 C 0.37606(18) 0.6306(3) 0.8431(9) 0.0343(13) Uani 1 1 d . . . . .
C13 C 0.43118(17) 0.5040(2) 0.2879(8) 0.0290(12) Uani 1 1 d . . . . .
C18 C 0.45869(18) 0.3952(2) -0.2130(9) 0.0314(13) Uani 1 1 d . . . . .
C5 C 0.42349(18) 0.5798(2) 0.5517(8) 0.0320(13) Uani 1 1 d . . . . .
C14 C 0.39373(19) 0.4758(2) 0.3291(9) 0.0347(13) Uani 1 1 d . . . . .
H14 H 0.376144 0.486809 0.426424 0.042 Uiso 1 1 calc R . . . .
C15 C 0.38867(18) 0.4302(3) 0.2007(9) 0.0355(13) Uani 1 1 d . . . . .
H15 H 0.367194 0.403178 0.195104 0.043 Uiso 1 1 calc R . . . .
C7 C 0.38562(19) 0.6653(3) 0.6835(10) 0.0399(15) Uani 1 1 d . . . . .
H7 H 0.376519 0.705601 0.673146 0.048 Uiso 1 1 calc R . . . .
C25 C 0.30274(18) 0.2131(3) -0.2160(9) 0.0341(13) Uani 1 1 d . . . . .
C6 C 0.4086(2) 0.6402(3) 0.5393(9) 0.0395(15) Uani 1 1 d . . . . .
H6 H 0.414487 0.663801 0.431450 0.047 Uiso 1 1 calc R . . . .
C11 C 0.35051(19) 0.6581(3) 0.9948(10) 0.0417(14) Uani 1 1 d . . . . .
C21 C 0.32687(18) 0.3230(3) -0.2144(9) 0.0352(13) Uani 1 1 d . . . . .
H21 H 0.301900 0.336042 -0.255541 0.042 Uiso 1 1 calc R . . . .
C1 C 0.5378(2) 0.6405(3) 0.3862(10) 0.0415(15) Uani 1 1 d . . . . .
H1 H 0.556349 0.668693 0.432529 0.050 Uiso 1 1 calc R . . . .
C20 C 0.35673(19) 0.3653(3) -0.1839(9) 0.0387(14) Uani 1 1 d . . . . .
H20 H 0.351627 0.406999 -0.203295 0.046 Uiso 1 1 calc R . . . .
C22 C 0.33398(16) 0.2611(2) -0.1841(8) 0.0297(12) Uani 1 1 d . . . . .
C2 C 0.5029(2) 0.6259(3) 0.4689(9) 0.0433(15) Uani 1 1 d . . . . .
H2 H 0.492758 0.642437 0.581986 0.052 Uiso 1 1 calc R . . . .
C9 C 0.39049(19) 0.5702(3) 0.8580(9) 0.0389(14) Uani 1 1 d . . . . .
H9 H 0.384479 0.546438 0.965377 0.047 Uiso 1 1 calc R . . . .
C10 C 0.41374(19) 0.5461(3) 0.7121(9) 0.0375(14) Uani 1 1 d . . . . .
H10 H 0.423052 0.505891 0.722904 0.045 Uiso 1 1 calc R . . . .
C26 C 0.23754(19) 0.1927(3) -0.3240(12) 0.0526(19) Uani 1 1 d . . . . .
H26A H 0.246471 0.163903 -0.419502 0.079 Uiso 1 1 calc GR . . . .
H26B H 0.214277 0.213766 -0.370012 0.079 Uiso 1 1 calc GR . . . .
H26C H 0.231145 0.170951 -0.207886 0.079 Uiso 1 1 calc GR . . . .
C12 C 0.3148(3) 0.6410(4) 1.2794(12) 0.071(2) Uani 1 1 d . . . . .
H12A H 0.289404 0.651545 1.225011 0.107 Uiso 1 1 calc GR . . . .
H12B H 0.326526 0.676984 1.336318 0.107 Uiso 1 1 calc GR . . . .
H12C H 0.311233 0.609939 1.376050 0.107 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N2 2.030(5) . ?
Pd1 N2 2.030(5) 5_665 ?
Pd1 N1 2.025(4) 5_665 ?
Pd1 N1 2.025(4) . ?
O3 C25 1.339(7) . ?
O3 C26 1.457(7) . ?
O4 C25 1.207(7) . ?
N2 C16 1.381(7) . ?
N2 C13 1.367(7) . ?
N1 C3 1.356(8) . ?
N1 C18 1.389(7) 5_665 ?
O1 C11 1.206(8) . ?
O2 C11 1.327(8) . ?
O2 C12 1.446(8) . ?
C16 C17 1.383(8) . ?
C16 C15 1.429(8) . ?
C17 C19 1.507(8) . ?
C17 C18 1.392(8) . ?
C19 C24 1.390(7) . ?
C19 C20 1.399(8) . ?
C23 H23 0.9300 . ?
C23 C24 1.382(7) . ?
C23 C22 1.394(8) . ?
C24 H24 0.9300 . ?
C4 C3 1.392(8) . ?
C4 C13 1.394(8) . ?
C4 C5 1.498(8) . ?
C3 C2 1.435(8) . ?
C8 C7 1.380(9) . ?
C8 C11 1.485(9) . ?
C8 C9 1.401(8) . ?
C13 C14 1.428(8) . ?
C18 N1 1.389(7) 5_665 ?
C18 C1 1.439(8) 5_665 ?
C5 C6 1.405(8) . ?
C5 C10 1.374(8) . ?
C14 H14 0.9300 . ?
C14 C15 1.344(8) . ?
C15 H15 0.9300 . ?
C7 H7 0.9300 . ?
C7 C6 1.378(9) . ?
C25 C22 1.495(8) . ?
C6 H6 0.9300 . ?
C21 H21 0.9300 . ?
C21 C20 1.377(8) . ?
C21 C22 1.380(8) . ?
C1 C18 1.439(8) 5_665 ?
C1 H1 0.9300 . ?
C1 C2 1.343(9) . ?
C20 H20 0.9300 . ?
C2 H2 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.383(8) . ?
C10 H10 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 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
N2 Pd1 N2 180.0 5_665 . ?
N1 Pd1 N2 89.19(19) . . ?
N1 Pd1 N2 90.81(19) . 5_665 ?
N1 Pd1 N2 89.19(19) 5_665 5_665 ?
N1 Pd1 N2 90.81(19) 5_665 . ?
N1 Pd1 N1 180.0 . 5_665 ?
C25 O3 C26 114.8(5) . . ?
C16 N2 Pd1 126.3(4) . . ?
C13 N2 Pd1 127.4(4) . . ?
C13 N2 C16 106.2(5) . . ?
C3 N1 Pd1 127.3(4) . . ?
C3 N1 C18 107.2(5) . 5_665 ?
C18 N1 Pd1 125.4(4) 5_665 . ?
C11 O2 C12 115.4(6) . . ?
N2 C16 C17 125.6(5) . . ?
N2 C16 C15 109.0(5) . . ?
C17 C16 C15 125.3(5) . . ?
C16 C17 C19 117.3(5) . . ?
C16 C17 C18 125.6(5) . . ?
C18 C17 C19 117.1(5) . . ?
C24 C19 C17 121.0(5) . . ?
C24 C19 C20 118.3(5) . . ?
C20 C19 C17 120.7(5) . . ?
C24 C23 H23 120.3 . . ?
C24 C23 C22 119.4(5) . . ?
C22 C23 H23 120.3 . . ?
C19 C24 H24 119.4 . . ?
C23 C24 C19 121.1(5) . . ?
C23 C24 H24 119.4 . . ?
C3 C4 C13 124.6(6) . . ?
C3 C4 C5 117.5(5) . . ?
C13 C4 C5 117.9(5) . . ?
N1 C3 C4 126.0(5) . . ?
N1 C3 C2 109.5(5) . . ?
C4 C3 C2 124.5(6) . . ?
C7 C8 C11 119.1(5) . . ?
C7 C8 C9 119.3(6) . . ?
C9 C8 C11 121.6(6) . . ?
N2 C13 C4 125.2(5) . . ?
N2 C13 C14 109.9(5) . . ?
C4 C13 C14 124.8(5) . . ?
N1 C18 C17 126.2(5) 5_665 . ?
N1 C18 C1 108.2(5) 5_665 5_665 ?
C17 C18 C1 125.7(5) . 5_665 ?
C6 C5 C4 120.1(5) . . ?
C10 C5 C4 122.4(5) . . ?
C10 C5 C6 117.5(5) . . ?
C13 C14 H14 126.5 . . ?
C15 C14 C13 107.1(5) . . ?
C15 C14 H14 126.5 . . ?
C16 C15 H15 126.2 . . ?
C14 C15 C16 107.7(5) . . ?
C14 C15 H15 126.2 . . ?
C8 C7 H7 120.0 . . ?
C6 C7 C8 120.1(5) . . ?
C6 C7 H7 120.0 . . ?
O3 C25 C22 112.0(5) . . ?
O4 C25 O3 123.5(5) . . ?
O4 C25 C22 124.4(6) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 C5 121.5(6) . . ?
C7 C6 H6 119.2 . . ?
O1 C11 O2 123.3(6) . . ?
O1 C11 C8 124.2(7) . . ?
O2 C11 C8 112.5(5) . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.0(5) . . ?
C22 C21 H21 120.0 . . ?
C18 C1 H1 126.2 5_665 . ?
C2 C1 C18 107.6(5) . 5_665 ?
C2 C1 H1 126.2 . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 120.9(5) . . ?
C21 C20 H20 119.5 . . ?
C23 C22 C25 117.6(5) . . ?
C21 C22 C23 120.1(5) . . ?
C21 C22 C25 122.3(5) . . ?
C3 C2 H2 126.3 . . ?
C1 C2 C3 107.5(5) . . ?
C1 C2 H2 126.3 . . ?
C8 C9 H9 120.2 . . ?
C10 C9 C8 119.6(6) . . ?
C10 C9 H9 120.2 . . ?
C5 C10 C9 122.0(5) . . ?
C5 C10 H10 119.0 . . ?
C9 C10 H10 119.0 . . ?
O3 C26 H26A 109.5 . . ?
O3 C26 H26B 109.5 . . ?
O3 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O2 C12 H12A 109.5 . . ?
O2 C12 H12B 109.5 . . ?
O2 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

_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 4.949
_oxdiff_exptl_absorpt_empirical_full_min 0.411
