# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_180614a_0m-auto
_audit_block_doi                 10.5517/ccdc.csd.cc208sfj
_database_code_depnum_ccdc_archive 'CCDC 1855487'
_audit_update_record             
;
2018-07-12 deposited with the CCDC.
2018-10-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H29 Cl N2 O3 S'
_chemical_formula_weight         605.12

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'
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'
S S 0.1246 0.1234 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.6142(4)
_cell_length_b                   10.9358(5)
_cell_length_c                   15.5922(7)
_cell_angle_alpha                79.650(2)
_cell_angle_beta                 72.0280(10)
_cell_angle_gamma                79.8130(10)
_cell_volume                     1679.22(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9479
_cell_measurement_theta_min      2.77
_cell_measurement_theta_max      27.90

_exptl_crystal_description       peism
_exptl_crystal_colour            uncolour
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             632
_exptl_absorpt_coefficient_mu    0.212
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.694
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            43200
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0230
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.77
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5893
_reflns_number_gt                4723
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0968P)²+0.8901P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5893
_refine_ls_number_parameters     390
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0578
_refine_ls_wR_factor_ref         0.1790
_refine_ls_wR_factor_gt          0.1690
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.70019(7) 0.83970(6) 0.59999(5) 0.0501(2) Uani 1 1 d . . .
Cl1 Cl 0.73226(11) 0.24471(9) 0.48010(6) 0.0784(3) Uani 1 1 d . . .
O1 O 0.7425(2) 0.9009(2) 0.65749(15) 0.0668(6) Uani 1 1 d . . .
O2 O 0.5626(2) 0.8480(2) 0.60738(17) 0.0695(7) Uani 1 1 d . . .
O3 O 0.0164(2) 0.6135(3) 0.8646(2) 0.0900(9) Uani 1 1 d . . .
N2 N 0.6700(2) 0.5996(2) 0.52613(16) 0.0489(6) Uani 1 1 d . . .
N1 N 0.7575(2) 0.6914(2) 0.62163(16) 0.0458(6) Uani 1 1 d . . .
C18 C 0.6169(2) 0.6450(2) 0.85494(16) 0.0351(5) Uani 1 1 d . . .
C2 C 0.9227(4) 0.9814(3) 0.3110(2) 0.0628(9) Uani 1 1 d . . .
C28 C 0.1356(3) 0.6030(3) 0.8578(2) 0.0534(7) Uani 1 1 d . . .
C7 C 0.9872(3) 0.9433(3) 0.3768(2) 0.0586(8) Uani 1 1 d . . .
H7 H 1.0784 0.9474 0.3617 0.070 Uiso 1 1 calc R . .
C13 C 0.7358(3) 0.3781(3) 0.52449(19) 0.0488(7) Uani 1 1 d . . .
C12 C 0.6697(3) 0.4907(3) 0.49696(19) 0.0522(7) Uani 1 1 d . . .
H12 H 0.6219 0.4921 0.4558 0.063 Uiso 1 1 calc R . .
C22 C 0.4166(3) 0.7841(3) 0.9125(2) 0.0560(8) Uani 1 1 d . . .
H22 H 0.3249 0.8063 0.9233 0.067 Uiso 1 1 calc R . .
C6 C 0.9210(3) 0.8990(3) 0.4649(2) 0.0541(7) Uani 1 1 d . . .
H6 H 0.9662 0.8754 0.5090 0.065 Uiso 1 1 calc R . .
C36 C 0.4605(3) 0.3762(3) 0.7137(2) 0.0507(7) Uani 1 1 d . . .
H36 H 0.4193 0.4523 0.6915 0.061 Uiso 1 1 calc R . .
C5 C 0.7855(3) 0.8902(2) 0.4865(2) 0.0453(7) Uani 1 1 d . . .
C14 C 0.8067(3) 0.3717(3) 0.58686(18) 0.0458(7) Uani 1 1 d . . .
H14 H 0.8507 0.2960 0.6074 0.055 Uiso 1 1 calc R . .
C29 C 0.2289(3) 0.6616(3) 0.7764(2) 0.0479(7) Uani 1 1 d . . .
H29 H 0.1965 0.7066 0.7294 0.058 Uiso 1 1 calc R . .
C27 C 0.1921(3) 0.5329(3) 0.92893(19) 0.0482(7) Uani 1 1 d . . .
H27 H 0.1362 0.4937 0.9812 0.058 Uiso 1 1 calc R . .
C19 C 0.6926(3) 0.7171(3) 0.88010(18) 0.0440(6) Uani 1 1 d . . .
H19 H 0.7842 0.6949 0.8699 0.053 Uiso 1 1 calc R . .
C8 C 0.8727(3) 0.6511(3) 0.6596(2) 0.0464(7) Uani 1 1 d . . .
H8A H 0.8595 0.6896 0.7137 0.056 Uiso 1 1 calc R . .
H8B H 0.9550 0.6730 0.6152 0.056 Uiso 1 1 calc R . .
C9 C 0.8762(2) 0.5084(2) 0.68279(18) 0.0402(6) Uani 1 1 d . . .
C11 C 0.7399(2) 0.5906(2) 0.58404(17) 0.0392(6) Uani 1 1 d . . .
C26 C 0.3211(2) 0.5237(2) 0.92094(18) 0.0410(6) Uani 1 1 d . . .
H26 H 0.3523 0.4760 0.9677 0.049 Uiso 1 1 calc R . .
C31 C 0.5309(2) 0.3749(2) 0.77598(17) 0.0384(6) Uani 1 1 d . . .
C25 C 0.5439(2) 0.4907(2) 0.80598(16) 0.0330(5) Uani 1 1 d . . .
C16 C 0.7970(2) 0.4674(2) 0.78279(17) 0.0381(6) Uani 1 1 d . . .
H16A H 0.7968 0.3773 0.7912 0.046 Uiso 1 1 calc R . .
H16B H 0.8443 0.4849 0.8225 0.046 Uiso 1 1 calc R . .
C30 C 0.3578(2) 0.6520(2) 0.76838(18) 0.0398(6) Uani 1 1 d . . .
H30 H 0.4131 0.6884 0.7146 0.048 Uiso 1 1 calc R . .
C10 C 0.8093(2) 0.4810(2) 0.61700(17) 0.0378(6) Uani 1 1 d . . .
C24 C 0.4197(2) 0.5854(2) 0.84141(16) 0.0343(5) Uani 1 1 d . . .
C17 C 0.6545(2) 0.5285(2) 0.81286(15) 0.0324(5) Uani 1 1 d . . .
C23 C 0.4804(2) 0.6790(2) 0.87231(17) 0.0389(6) Uani 1 1 d . . .
C15 C 1.0199(3) 0.4424(3) 0.6668(2) 0.0593(8) Uani 1 1 d . . .
H15A H 1.0687 0.4617 0.6040 0.089 Uiso 1 1 calc R . .
H15B H 1.0188 0.3534 0.6816 0.089 Uiso 1 1 calc R . .
H15C H 1.0621 0.4707 0.7046 0.089 Uiso 1 1 calc R . .
C32 C 0.5888(3) 0.2584(3) 0.8092(2) 0.0573(8) Uani 1 1 d . . .
H32 H 0.6339 0.2530 0.8525 0.069 Uiso 1 1 calc R . .
C20 C 0.6274(3) 0.8229(3) 0.9208(2) 0.0565(8) Uani 1 1 d . . .
H20 H 0.6766 0.8721 0.9376 0.068 Uiso 1 1 calc R . .
C4 C 0.7189(3) 0.9268(3) 0.4218(2) 0.0629(9) Uani 1 1 d . . .
H4 H 0.6281 0.9213 0.4363 0.075 Uiso 1 1 calc R . .
C21 C 0.4926(3) 0.8564(3) 0.9367(2) 0.0648(9) Uani 1 1 d . . .
H21 H 0.4514 0.9279 0.9638 0.078 Uiso 1 1 calc R . .
C35 C 0.4504(3) 0.2678(3) 0.6840(3) 0.0661(9) Uani 1 1 d . . .
H35 H 0.4026 0.2715 0.6425 0.079 Uiso 1 1 calc R . .
C33 C 0.5789(4) 0.1503(3) 0.7773(3) 0.0747(10) Uani 1 1 d . . .
H33 H 0.6199 0.0735 0.7986 0.090 Uiso 1 1 calc R . .
C3 C 0.7884(4) 0.9718(4) 0.3347(3) 0.0780(11) Uani 1 1 d . . .
H3 H 0.7432 0.9965 0.2907 0.094 Uiso 1 1 calc R . .
C34 C 0.5105(4) 0.1549(3) 0.7156(3) 0.0736(10) Uani 1 1 d . . .
H34 H 0.5047 0.0818 0.6952 0.088 Uiso 1 1 calc R . .
C1 C 0.9998(5) 1.0309(5) 0.2158(3) 0.0987(14) Uani 1 1 d . . .
H1A H 1.0508 1.0935 0.2186 0.148 Uiso 1 1 calc R . .
H1B H 0.9384 1.0672 0.1811 0.148 Uiso 1 1 calc R . .
H1C H 1.0589 0.9633 0.1871 0.148 Uiso 1 1 calc R . .


_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
S1 O2 1.417(2) . ?
S1 O1 1.423(2) . ?
S1 N1 1.642(2) . ?
S1 C5 1.759(3) . ?
Cl1 C13 1.734(3) . ?
O3 C28 1.223(3) . ?
N2 C11 1.316(4) . ?
N2 C12 1.350(4) . ?
N1 C11 1.402(3) . ?
N1 C8 1.485(4) . ?
C18 C23 1.384(3) . ?
C18 C19 1.396(4) . ?
C18 C17 1.474(4) . ?
C2 C7 1.369(5) . ?
C2 C3 1.376(5) . ?
C2 C1 1.512(5) . ?
C28 C27 1.455(4) . ?
C28 C29 1.469(4) . ?
C7 C6 1.379(4) . ?
C7 H7 0.9300 . ?
C13 C12 1.372(4) . ?
C13 C14 1.388(4) . ?
C12 H12 0.9300 . ?
C22 C23 1.376(4) . ?
C22 C21 1.391(4) . ?
C22 H22 0.9300 . ?
C6 C5 1.390(4) . ?
C6 H6 0.9300 . ?
C36 C35 1.380(4) . ?
C36 C31 1.393(4) . ?
C36 H36 0.9300 . ?
C5 C4 1.368(4) . ?
C14 C10 1.369(4) . ?
C14 H14 0.9300 . ?
C29 C30 1.322(4) . ?
C29 H29 0.9300 . ?
C27 C26 1.323(4) . ?
C27 H27 0.9300 . ?
C19 C20 1.389(4) . ?
C19 H19 0.9300 . ?
C8 C9 1.533(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.511(4) . ?
C9 C15 1.533(4) . ?
C9 C16 1.554(3) . ?
C11 C10 1.394(4) . ?
C26 C24 1.496(3) . ?
C26 H26 0.9300 . ?
C31 C32 1.396(4) . ?
C31 C25 1.468(3) . ?
C25 C17 1.351(3) . ?
C25 C24 1.545(3) . ?
C16 C17 1.507(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C30 C24 1.501(4) . ?
C30 H30 0.9300 . ?
C24 C23 1.515(3) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C32 C33 1.394(5) . ?
C32 H32 0.9300 . ?
C20 C21 1.369(4) . ?
C20 H20 0.9300 . ?
C4 C3 1.378(5) . ?
C4 H4 0.9300 . ?
C21 H21 0.9300 . ?
C35 C34 1.368(5) . ?
C35 H35 0.9300 . ?
C33 C34 1.362(5) . ?
C33 H33 0.9300 . ?
C3 H3 0.9300 . ?
C34 H34 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 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
O2 S1 O1 120.32(15) . . ?
O2 S1 N1 108.18(12) . . ?
O1 S1 N1 104.19(13) . . ?
O2 S1 C5 108.52(15) . . ?
O1 S1 C5 108.12(13) . . ?
N1 S1 C5 106.74(12) . . ?
C11 N2 C12 114.7(2) . . ?
C11 N1 C8 107.9(2) . . ?
C11 N1 S1 127.02(19) . . ?
C8 N1 S1 122.21(18) . . ?
C23 C18 C19 119.7(2) . . ?
C23 C18 C17 108.7(2) . . ?
C19 C18 C17 131.5(2) . . ?
C7 C2 C3 117.9(3) . . ?
C7 C2 C1 119.8(3) . . ?
C3 C2 C1 122.3(4) . . ?
O3 C28 C27 122.2(3) . . ?
O3 C28 C29 121.0(3) . . ?
C27 C28 C29 116.8(2) . . ?
C2 C7 C6 122.0(3) . . ?
C2 C7 H7 119.0 . . ?
C6 C7 H7 119.0 . . ?
C12 C13 C14 119.9(3) . . ?
C12 C13 Cl1 119.9(2) . . ?
C14 C13 Cl1 120.2(2) . . ?
N2 C12 C13 123.9(3) . . ?
N2 C12 H12 118.1 . . ?
C13 C12 H12 118.1 . . ?
C23 C22 C21 118.5(3) . . ?
C23 C22 H22 120.8 . . ?
C21 C22 H22 120.8 . . ?
C7 C6 C5 118.6(3) . . ?
C7 C6 H6 120.7 . . ?
C5 C6 H6 120.7 . . ?
C35 C36 C31 121.8(3) . . ?
C35 C36 H36 119.1 . . ?
C31 C36 H36 119.1 . . ?
C4 C5 C6 120.5(3) . . ?
C4 C5 S1 121.0(2) . . ?
C6 C5 S1 118.4(2) . . ?
C10 C14 C13 117.4(3) . . ?
C10 C14 H14 121.3 . . ?
C13 C14 H14 121.3 . . ?
C30 C29 C28 121.6(3) . . ?
C30 C29 H29 119.2 . . ?
C28 C29 H29 119.2 . . ?
C26 C27 C28 121.5(2) . . ?
C26 C27 H27 119.3 . . ?
C28 C27 H27 119.3 . . ?
C20 C19 C18 118.3(3) . . ?
C20 C19 H19 120.9 . . ?
C18 C19 H19 120.9 . . ?
N1 C8 C9 104.1(2) . . ?
N1 C8 H8A 110.9 . . ?
C9 C8 H8A 110.9 . . ?
N1 C8 H8B 110.9 . . ?
C9 C8 H8B 110.9 . . ?
H8A C8 H8B 109.0 . . ?
C10 C9 C8 101.0(2) . . ?
C10 C9 C15 112.4(2) . . ?
C8 C9 C15 111.4(2) . . ?
C10 C9 C16 111.0(2) . . ?
C8 C9 C16 112.7(2) . . ?
C15 C9 C16 108.2(2) . . ?
N2 C11 C10 126.0(3) . . ?
N2 C11 N1 124.9(2) . . ?
C10 C11 N1 109.1(2) . . ?
C27 C26 C24 124.1(2) . . ?
C27 C26 H26 118.0 . . ?
C24 C26 H26 118.0 . . ?
C36 C31 C32 117.2(3) . . ?
C36 C31 C25 121.7(2) . . ?
C32 C31 C25 121.1(2) . . ?
C17 C25 C31 128.7(2) . . ?
C17 C25 C24 110.3(2) . . ?
C31 C25 C24 120.9(2) . . ?
C17 C16 C9 115.9(2) . . ?
C17 C16 H16A 108.3 . . ?
C9 C16 H16A 108.3 . . ?
C17 C16 H16B 108.3 . . ?
C9 C16 H16B 108.3 . . ?
H16A C16 H16B 107.4 . . ?
C29 C30 C24 123.5(2) . . ?
C29 C30 H30 118.3 . . ?
C24 C30 H30 118.3 . . ?
C14 C10 C11 118.2(2) . . ?
C14 C10 C9 131.5(2) . . ?
C11 C10 C9 110.4(2) . . ?
C26 C24 C30 112.4(2) . . ?
C26 C24 C23 109.9(2) . . ?
C30 C24 C23 108.8(2) . . ?
C26 C24 C25 110.6(2) . . ?
C30 C24 C25 113.2(2) . . ?
C23 C24 C25 101.42(19) . . ?
C25 C17 C18 109.4(2) . . ?
C25 C17 C16 128.0(2) . . ?
C18 C17 C16 122.6(2) . . ?
C22 C23 C18 121.6(2) . . ?
C22 C23 C24 128.3(2) . . ?
C18 C23 C24 110.1(2) . . ?
C9 C15 H15A 109.5 . . ?
C9 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C9 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C33 C32 C31 120.0(3) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C21 C20 C19 121.5(3) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C5 C4 C3 119.0(3) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C20 C21 C22 120.4(3) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C34 C35 C36 120.1(3) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C34 C33 C32 121.3(3) . . ?
C34 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?
C2 C3 C4 121.9(3) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C33 C34 C35 119.5(3) . . ?
C33 C34 H34 120.3 . . ?
C35 C34 H34 120.3 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.060
# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.000 0.000 233.7 25.8
_platon_squeeze_details          
; ?
;
