# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_ic17009
_audit_block_doi                 10.5517/ccdc.csd.cc1469vh
_database_code_depnum_ccdc_archive 'CCDC 1048756'
_audit_update_record             
;
2016-09-19 deposited with the CCDC.
2016-09-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C62 H44 Mo4 N22 Ni S2'
_chemical_formula_weight         1603.78

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_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                   17.6253(7)
_cell_length_b                   13.6069(5)
_cell_length_c                   24.0534(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.343(2)
_cell_angle_gamma                90.00
_cell_volume                     5655.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    13159
_cell_measurement_theta_min      1.73
_cell_measurement_theta_max      25.00

_exptl_crystal_description       needle
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.883
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3192
_exptl_absorpt_coefficient_mu    1.330
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7322
_exptl_absorpt_correction_T_max  0.9612
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(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  'NONIUS KappaCCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13159
_diffrn_reflns_av_R_equivalents  0.0825
_diffrn_reflns_av_sigmaI/netI    0.0836
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.73
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4961
_reflns_number_gt                3272
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'NONIUS COLLECT'
_computing_cell_refinement       DENZO-SMN
_computing_data_reduction        DENZO-SMN
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0660P)²+0.0000P] 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         4961
_refine_ls_number_parameters     412
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0484
_refine_ls_wR_factor_ref         0.1346
_refine_ls_wR_factor_gt          0.1184
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.000
_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
Mo1 Mo 0.28185(4) 0.48806(4) 0.12453(2) 0.0337(2) Uani 1 1 d . . .
Mo2 Mo 0.26734(4) 0.60695(4) 0.06762(2) 0.03142(19) Uani 1 1 d . . .
Ni1 Ni 0.2500 0.7500 0.0000 0.0319(3) Uani 1 2 d S . .
S1 S 0.34146(16) 0.18340(15) 0.23893(10) 0.0789(8) Uani 1 1 d . . .
N1 N 0.3326(3) 0.5855(3) 0.19374(19) 0.0337(13) Uani 1 1 d . . .
N2 N 0.2962(3) 0.7155(3) 0.13139(18) 0.0306(12) Uani 1 1 d . . .
N3 N 0.2752(3) 0.8488(3) 0.06894(18) 0.0312(12) Uani 1 1 d . . .
N4 N 0.2315(3) 0.5195(3) -0.00545(19) 0.0330(13) Uani 1 1 d . . .
N5 N 0.2309(4) 0.3889(3) 0.05557(19) 0.0404(14) Uani 1 1 d . . .
N6 N 0.4005(3) 0.4667(3) 0.11251(19) 0.0348(13) Uani 1 1 d . . .
N7 N 0.3837(3) 0.6083(3) 0.05759(18) 0.0295(12) Uani 1 1 d . . .
N8 N 0.3686(3) 0.7460(3) -0.00114(19) 0.0314(13) Uani 1 1 d . . .
N9 N 0.1492(3) 0.6273(3) 0.06879(18) 0.0310(12) Uani 1 1 d . . .
N10 N 0.1642(3) 0.5101(3) 0.13947(18) 0.0308(12) Uani 1 1 d . . .
N11 N 0.2954(3) 0.3587(4) 0.1863(2) 0.0411(14) Uani 1 1 d . . .
C1 C 0.3728(4) 0.5505(5) 0.2434(2) 0.0389(17) Uani 1 1 d . . .
H1 H 0.3726 0.4816 0.2497 0.047 Uiso 1 1 calc R . .
C2 C 0.4137(4) 0.6084(5) 0.2853(2) 0.0457(19) Uani 1 1 d . . .
H2 H 0.4386 0.5810 0.3205 0.055 Uiso 1 1 calc R . .
C3 C 0.4178(4) 0.7077(5) 0.2749(3) 0.0468(19) Uani 1 1 d . . .
H3 H 0.4472 0.7497 0.3025 0.056 Uiso 1 1 calc R . .
C4 C 0.3790(4) 0.7455(5) 0.2242(2) 0.0405(18) Uani 1 1 d . . .
H4 H 0.3825 0.8137 0.2167 0.049 Uiso 1 1 calc R . .
C5 C 0.3356(4) 0.6861(4) 0.1844(2) 0.0360(17) Uani 1 1 d . . .
C6 C 0.2766(4) 0.8141(4) 0.1230(2) 0.0344(16) Uani 1 1 d . . .
C7 C 0.2574(4) 0.8721(5) 0.1649(2) 0.0382(17) Uani 1 1 d . . .
H7 H 0.2542 0.8445 0.2006 0.046 Uiso 1 1 calc R . .
C8 C 0.2428(4) 0.9704(5) 0.1546(2) 0.0439(18) Uani 1 1 d . . .
H8 H 0.2285 1.0113 0.1829 0.053 Uiso 1 1 calc R . .
C9 C 0.2492(4) 1.0086(4) 0.1027(2) 0.0431(18) Uani 1 1 d . . .
H9 H 0.2421 1.0770 0.0958 0.052 Uiso 1 1 calc R . .
C10 C 0.2660(4) 0.9479(4) 0.0602(2) 0.0339(16) Uani 1 1 d . . .
C11 C 0.2076(4) 0.4261(5) 0.0019(3) 0.0433(18) Uani 1 1 d . . .
C12 C 0.1553(5) 0.3710(5) -0.0396(3) 0.052(2) Uani 1 1 d . . .
H12 H 0.1353 0.4001 -0.0754 0.062 Uiso 1 1 calc R . .
C13 C 0.1336(5) 0.2785(5) -0.0292(3) 0.060(2) Uani 1 1 d . . .
H13 H 0.0996 0.2418 -0.0572 0.072 Uiso 1 1 calc R . .
C14 C 0.1635(5) 0.2386(5) 0.0250(3) 0.063(2) Uani 1 1 d . . .
H14 H 0.1524 0.1725 0.0334 0.076 Uiso 1 1 calc R . .
C15 C 0.2086(5) 0.2963(5) 0.0651(3) 0.051(2) Uani 1 1 d . . .
H15 H 0.2253 0.2695 0.1019 0.061 Uiso 1 1 calc R . .
C16 C 0.4494(5) 0.3914(4) 0.1374(3) 0.0429(18) Uani 1 1 d . . .
H16 H 0.4311 0.3484 0.1629 0.051 Uiso 1 1 calc R . .
C17 C 0.5202(4) 0.3760(5) 0.1276(3) 0.0411(17) Uani 1 1 d . . .
H17 H 0.5508 0.3237 0.1463 0.049 Uiso 1 1 calc R . .
C18 C 0.5490(4) 0.4351(5) 0.0906(2) 0.0428(18) Uani 1 1 d . . .
H18 H 0.5981 0.4223 0.0814 0.051 Uiso 1 1 calc R . .
C19 C 0.5047(4) 0.5135(5) 0.0674(2) 0.0401(17) Uani 1 1 d . . .
H19 H 0.5244 0.5567 0.0426 0.048 Uiso 1 1 calc R . .
C20 C 0.4322(4) 0.5311(4) 0.0790(2) 0.0335(16) Uani 1 1 d . . .
C21 C 0.4152(4) 0.6955(4) 0.0418(2) 0.0349(16) Uani 1 1 d . . .
C22 C 0.4834(5) 0.7330(5) 0.0690(3) 0.0464(19) Uani 1 1 d . . .
H22 H 0.5135 0.6985 0.1000 0.056 Uiso 1 1 calc R . .
C23 C 0.5092(5) 0.8217(5) 0.0517(3) 0.057(2) Uani 1 1 d . . .
H23 H 0.5546 0.8515 0.0727 0.069 Uiso 1 1 calc R . .
C24 C 0.4687(4) 0.8659(5) 0.0041(3) 0.0446(18) Uani 1 1 d . . .
H24 H 0.4887 0.9230 -0.0107 0.054 Uiso 1 1 calc R . .
C25 C 0.3989(4) 0.8272(4) -0.0222(2) 0.0342(16) Uani 1 1 d . . .
C26 C 0.1172(4) 0.5802(5) 0.1088(2) 0.0359(16) Uani 1 1 d . . .
C27 C 0.0452(4) 0.5990(5) 0.1209(2) 0.0386(17) Uani 1 1 d . . .
H27 H 0.0134 0.6483 0.1002 0.046 Uiso 1 1 calc R . .
C28 C 0.0186(4) 0.5466(5) 0.1631(3) 0.0494(19) Uani 1 1 d . . .
H28 H -0.0312 0.5590 0.1711 0.059 Uiso 1 1 calc R . .
C29 C 0.0658(4) 0.4774(5) 0.1924(3) 0.0463(19) Uani 1 1 d . . .
H29 H 0.0495 0.4403 0.2214 0.056 Uiso 1 1 calc R . .
C30 C 0.1356(4) 0.4619(5) 0.1799(3) 0.0428(18) Uani 1 1 d . . .
H30 H 0.1675 0.4132 0.2011 0.051 Uiso 1 1 calc R . .
C31 C 0.3148(4) 0.2855(5) 0.2078(2) 0.0389(17) Uani 1 1 d . . .


_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
Mo1 Mo2 2.1021(7) . ?
Mo1 N1 2.178(5) . ?
Mo1 N6 2.186(5) . ?
Mo1 N5 2.189(5) . ?
Mo1 N10 2.194(5) . ?
Mo1 N11 2.286(5) . ?
Mo2 N9 2.106(5) . ?
Mo2 N7 2.112(5) . ?
Mo2 N4 2.114(5) . ?
Mo2 N2 2.118(4) . ?
Mo2 Ni1 2.5164(5) . ?
Ni1 N8 2.097(5) 7_565 ?
Ni1 N8 2.097(5) . ?
Ni1 N3 2.113(4) . ?
Ni1 N3 2.113(4) 7_565 ?
Ni1 Mo2 2.5163(5) 7_565 ?
S1 C31 1.605(7) . ?
N1 C1 1.351(7) . ?
N1 C5 1.389(7) . ?
N2 C5 1.386(7) . ?
N2 C6 1.390(7) . ?
N3 C10 1.369(7) . ?
N3 C6 1.380(7) . ?
N4 C11 1.361(8) . ?
N4 C10 1.399(7) 7_565 ?
N5 C15 1.352(8) . ?
N5 C11 1.373(7) . ?
N6 C20 1.381(7) . ?
N6 C16 1.397(8) . ?
N7 C20 1.387(7) . ?
N7 C21 1.394(7) . ?
N8 C25 1.367(7) . ?
N8 C21 1.370(7) . ?
N9 C26 1.368(7) . ?
N9 C25 1.408(7) 7_565 ?
N10 C30 1.349(7) . ?
N10 C26 1.377(8) . ?
N11 C31 1.142(8) . ?
C1 C2 1.367(8) . ?
C2 C3 1.379(9) . ?
C3 C4 1.375(8) . ?
C4 C5 1.366(8) . ?
C6 C7 1.373(8) . ?
C7 C8 1.375(8) . ?
C8 C9 1.378(8) . ?
C9 C10 1.390(8) . ?
C10 N4 1.399(7) 7_565 ?
C11 C12 1.430(9) . ?
C12 C13 1.353(9) . ?
C13 C14 1.414(9) . ?
C14 C15 1.371(9) . ?
C16 C17 1.331(10) . ?
C17 C18 1.368(9) . ?
C18 C19 1.375(9) . ?
C19 C20 1.380(9) . ?
C21 C22 1.350(9) . ?
C22 C23 1.383(9) . ?
C23 C24 1.363(9) . ?
C24 C25 1.374(9) . ?
C25 N9 1.408(7) 7_565 ?
C26 C27 1.380(9) . ?
C27 C28 1.395(8) . ?
C28 C29 1.359(9) . ?
C29 C30 1.340(9) . ?

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
Mo2 Mo1 N1 90.47(12) . . ?
Mo2 Mo1 N6 90.75(12) . . ?
N1 Mo1 N6 85.54(18) . . ?
Mo2 Mo1 N5 90.11(12) . . ?
N1 Mo1 N5 179.42(16) . . ?
N6 Mo1 N5 94.5(2) . . ?
Mo2 Mo1 N10 90.20(12) . . ?
N1 Mo1 N10 92.92(18) . . ?
N6 Mo1 N10 178.20(16) . . ?
N5 Mo1 N10 87.0(2) . . ?
Mo2 Mo1 N11 179.00(15) . . ?
N1 Mo1 N11 89.83(18) . . ?
N6 Mo1 N11 90.22(19) . . ?
N5 Mo1 N11 89.59(18) . . ?
N10 Mo1 N11 88.83(19) . . ?
Mo1 Mo2 N9 94.98(13) . . ?
Mo1 Mo2 N7 94.85(12) . . ?
N9 Mo2 N7 170.15(17) . . ?
Mo1 Mo2 N4 94.95(13) . . ?
N9 Mo2 N4 87.18(19) . . ?
N7 Mo2 N4 92.75(19) . . ?
Mo1 Mo2 N2 94.81(12) . . ?
N9 Mo2 N2 89.77(19) . . ?
N7 Mo2 N2 88.64(19) . . ?
N4 Mo2 N2 169.99(17) . . ?
Mo1 Mo2 Ni1 179.65(3) . . ?
N9 Mo2 Ni1 84.95(12) . . ?
N7 Mo2 Ni1 85.22(12) . . ?
N4 Mo2 Ni1 85.39(13) . . ?
N2 Mo2 Ni1 84.84(12) . . ?
N8 Ni1 N8 179.999(1) 7_565 . ?
N8 Ni1 N3 91.70(19) 7_565 . ?
N8 Ni1 N3 88.30(19) . . ?
N8 Ni1 N3 88.30(19) 7_565 7_565 ?
N8 Ni1 N3 91.70(19) . 7_565 ?
N3 Ni1 N3 180.0 . 7_565 ?
N8 Ni1 Mo2 89.64(12) 7_565 7_565 ?
N8 Ni1 Mo2 90.36(12) . 7_565 ?
N3 Ni1 Mo2 89.73(12) . 7_565 ?
N3 Ni1 Mo2 90.27(12) 7_565 7_565 ?
N8 Ni1 Mo2 90.35(12) 7_565 . ?
N8 Ni1 Mo2 89.64(12) . . ?
N3 Ni1 Mo2 90.27(12) . . ?
N3 Ni1 Mo2 89.73(12) 7_565 . ?
Mo2 Ni1 Mo2 180.0 7_565 . ?
C1 N1 C5 117.4(5) . . ?
C1 N1 Mo1 121.8(4) . . ?
C5 N1 Mo1 120.0(4) . . ?
C5 N2 C6 118.5(5) . . ?
C5 N2 Mo2 118.1(4) . . ?
C6 N2 Mo2 123.4(4) . . ?
C10 N3 C6 117.5(5) . . ?
C10 N3 Ni1 120.4(4) . . ?
C6 N3 Ni1 119.0(4) . . ?
C11 N4 C10 119.1(5) . 7_565 ?
C11 N4 Mo2 117.9(4) . . ?
C10 N4 Mo2 123.0(4) 7_565 . ?
C15 N5 C11 117.4(6) . . ?
C15 N5 Mo1 122.4(4) . . ?
C11 N5 Mo1 119.2(4) . . ?
C20 N6 C16 115.4(6) . . ?
C20 N6 Mo1 120.0(4) . . ?
C16 N6 Mo1 124.5(4) . . ?
C20 N7 C21 119.8(5) . . ?
C20 N7 Mo2 119.5(4) . . ?
C21 N7 Mo2 119.1(4) . . ?
C25 N8 C21 117.7(5) . . ?
C25 N8 Ni1 116.5(4) . . ?
C21 N8 Ni1 117.0(4) . . ?
C26 N9 C25 120.0(5) . 7_565 ?
C26 N9 Mo2 119.6(4) . . ?
C25 N9 Mo2 119.3(4) 7_565 . ?
C30 N10 C26 116.9(6) . . ?
C30 N10 Mo1 123.3(4) . . ?
C26 N10 Mo1 119.7(4) . . ?
C31 N11 Mo1 161.5(5) . . ?
N1 C1 C2 123.9(6) . . ?
C1 C2 C3 118.0(6) . . ?
C4 C3 C2 119.5(6) . . ?
C5 C4 C3 120.8(6) . . ?
C4 C5 N2 125.7(6) . . ?
C4 C5 N1 120.2(5) . . ?
N2 C5 N1 113.9(5) . . ?
C7 C6 N3 122.2(6) . . ?
C7 C6 N2 122.6(5) . . ?
N3 C6 N2 115.2(5) . . ?
C6 C7 C8 119.5(6) . . ?
C7 C8 C9 118.9(6) . . ?
C8 C9 C10 120.6(6) . . ?
N3 C10 C9 120.6(5) . . ?
N3 C10 N4 115.6(5) . 7_565 ?
C9 C10 N4 123.6(5) . 7_565 ?
N4 C11 N5 115.0(6) . . ?
N4 C11 C12 125.0(6) . . ?
N5 C11 C12 119.7(6) . . ?
C13 C12 C11 121.7(6) . . ?
C12 C13 C14 117.4(7) . . ?
C15 C14 C13 119.2(7) . . ?
N5 C15 C14 124.2(6) . . ?
C17 C16 N6 124.1(6) . . ?
C16 C17 C18 120.2(6) . . ?
C17 C18 C19 117.8(7) . . ?
C18 C19 C20 121.8(6) . . ?
C19 C20 N6 120.3(6) . . ?
C19 C20 N7 125.7(6) . . ?
N6 C20 N7 113.9(6) . . ?
C22 C21 N8 121.4(6) . . ?
C22 C21 N7 123.5(6) . . ?
N8 C21 N7 114.9(6) . . ?
C21 C22 C23 119.8(6) . . ?
C24 C23 C22 119.3(7) . . ?
C23 C24 C25 119.4(6) . . ?
N8 C25 C24 121.2(6) . . ?
N8 C25 N9 115.6(6) . 7_565 ?
C24 C25 N9 122.9(6) . 7_565 ?
N9 C26 N10 114.4(6) . . ?
N9 C26 C27 125.8(6) . . ?
N10 C26 C27 119.8(6) . . ?
C26 C27 C28 120.9(6) . . ?
C29 C28 C27 118.1(7) . . ?
C30 C29 C28 119.3(6) . . ?
C29 C30 N10 125.0(6) . . ?
N11 C31 S1 178.9(6) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.834
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.152
