Two in one: a facile modular approach for the assembly of pnictogen-rich heteroleptic organometallic complexes
Mondal, Bijan; Riesinger, Christoph; Scheer, Manfred; Chemical Science  (2025) –; doi:10.1039/D5SC07723K

data_1576225
_publ_section_title
;
 Two in one: a facile modular approach for the assembly of pnictogen-rich
 heteroleptic organometallic complexes
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D5SC07723K
_journal_year                    2025
_chemical_formula_moiety
'2(C52 H45 Ag2 As3 Fe Mo6 O12 P8), 4(Al C16 F36 O4), C6 H14, C H2 Cl2, 1.5[C6H14], 1.5[C6H14]'
_chemical_formula_sum
'C196 H155 Ag4 Al4 As6 Cl2 F144 Fe2 Mo12 O40 P16'
_chemical_formula_weight         8704.51
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-06-11
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2025-06-22 deposited with the CCDC.	2025-10-27 downloaded from the CCDC.
;
_cell_angle_alpha                104.3510(10)
_cell_angle_beta                 94.1490(10)
_cell_angle_gamma                90.7810(10)
_cell_formula_units_Z            2
_cell_length_a                   20.2772(2)
_cell_length_b                   24.3724(2)
_cell_length_c                   29.7219(2)
_cell_measurement_reflns_used    121167
_cell_measurement_temperature    100.00(11)
_cell_measurement_theta_max      35.1030
_cell_measurement_theta_min      2.0750
_cell_volume                     14185.5(2)
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.709
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w      8.00  44.10   0.38    4.00    --    0.04  55.00 149.82   95
  2  \w    -16.00  13.26   0.38    4.00    --    0.04 102.00-151.49   77
  3  \w    -16.00  13.26   0.38    4.00    --    0.04 102.00 -77.67   77
  4  \w    -35.00   8.32   0.38    4.00    --   14.00 -34.00 132.64  114
  5  \w    -35.00   8.32   0.38    4.00    --   14.00 -34.00  -9.29  114
  6  \w    -35.00   7.18   0.38    4.00    --   14.00 -35.00  40.43  111
  7  \w    -31.00  12.32   0.38    4.00    --   18.00 -34.00 -78.41  114
  8  \w    -77.00 -27.98   0.38    4.00    --  -30.00 152.00-148.04  129
  9  \w      9.00  45.10   0.38    4.00    --    0.04  50.00 -23.00   95
 10  \w      8.00  44.10   0.38    4.00    --    0.04  57.00   7.93   95
 11  \w    -23.00  21.08   0.38    4.00    --   26.00 -33.00 166.37  116
 12  \w    -18.00   7.08   0.38    4.00    --   30.00 -40.00  10.24   66
 13  \w    -58.00  -9.74   0.38    4.00    --  -30.00 119.00 124.21  127
 14  \w    -19.00  23.94   0.38    4.00    --   30.00 -34.00  62.32  113
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0092004000
_diffrn_orient_matrix_UB_12      0.0252582000
_diffrn_orient_matrix_UB_13      -0.0062511000
_diffrn_orient_matrix_UB_21      -0.0241960000
_diffrn_orient_matrix_UB_22      -0.0156055000
_diffrn_orient_matrix_UB_23      -0.0169396000
_diffrn_orient_matrix_UB_31      -0.0236913000
_diffrn_orient_matrix_UB_32      0.0046748000
_diffrn_orient_matrix_UB_33      0.0168671000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_unetI/netI     0.1400
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.709
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            518454
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.709
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         49.287
_diffrn_reflns_theta_min         2.015
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.850
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.584
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear orange'
_exptl_crystal_density_diffrn    2.038
_exptl_crystal_description       block
_exptl_crystal_F_000             8430
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.769
_refine_diff_density_min         -1.169
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     4996
_refine_ls_number_reflns         204345
_refine_ls_number_restraints     2523
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.1887
_refine_ls_R_factor_gt           0.0639
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0773P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1393
_refine_ls_wR_factor_ref         0.1727
_reflns_Friedel_coverage         0.000
_reflns_number_gt                81029
_reflns_number_total             204345
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc07723k2.cif
_cod_data_source_block           bm332_cr
_cod_database_code               1576225
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C168H90O40F144Al4P16Fe2As16Mo12Ag4
_shelx_estimated_absorpt_t_max   0.837
_shelx_estimated_absorpt_t_min   0.720
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C183-C91
 1.53 with sigma of 0.02
 F191-C97 = F189-C97 = F95-C97
 1.33 with sigma of 0.02
 F170-C85 = F121-C85 = F168-C85 = F160-C171 = F15-C171 = F143-C171 = F134-C167
 = F137-C167 = F188-C167
 1.33 with sigma of 0.02
 F191-F189
 2.2 with sigma of 0.04
 F189-F95
 2.2 with sigma of 0.04
 F95-F191
 2.2 with sigma of 0.04
 F168-F170
 2.2 with sigma of 0.04
 F170-F121
 2.2 with sigma of 0.04
 F121-F168
 2.2 with sigma of 0.04
 F160-F143
 2.2 with sigma of 0.04
 F143-F15
 2.2 with sigma of 0.04
 F15-F160
 2.2 with sigma of 0.04
 F134-F188
 2.2 with sigma of 0.04
 F188-F137
 2.2 with sigma of 0.04
 F137-F134
 2.2 with sigma of 0.04
 Al2-O33 \\sim Al2-O5
 with sigma of 0.02
 F222-C9 \\sim F97-C195
 with sigma of 0.02
 Al1-O19 \\sim Al1-O11
 with sigma of 0.02
 F222-F115 \\sim F97-F195
 with sigma of 0.04
 F222-F67 \\sim F97-F197
 with sigma of 0.04
 O19-C73 \\sim O11-C49
 with sigma of 0.02
 As5-P15 \\sim As5A-P15A
 with sigma of 0.01
 F222-C73 \\sim F97-C49
 with sigma of 0.04
 O19-C71 \\sim O11-C97
 with sigma of 0.04
 O19-C9 \\sim O11-C195
 with sigma of 0.04
 As3-P12 \\sim As3A-P12A
 with sigma of 0.01
 O19-C79 \\sim O11-C197
 with sigma of 0.04
 As1A-P2A \\sim As1-P2
 with sigma of 0.02
 Mo12-C18 \\sim Mo-C18
 with sigma of 0.02
 Mo12-C74 \\sim Mo-C74
 with sigma of 0.02
 Mo12-C116 \\sim Mo-C116
 with sigma of 0.02
 Mo12-C128 \\sim Mo-C128
 with sigma of 0.02
 F88-C147 \\sim F9-C175
 with sigma of 0.02
 Mo12-C134 \\sim Mo-C134
 with sigma of 0.02
 Mo12-C156 \\sim Mo-C156
 with sigma of 0.02
 Mo12-C198 \\sim Mo-C198
 with sigma of 0.02
 Mo1-Mo12 \\sim Mo1-Mo
 with sigma of 0.04
 Mo1-As6 \\sim Mo1-As6A
 with sigma of 0.04
 Mo1-P4 \\sim Mo1-P4A
 with sigma of 0.04
 F116-C155 \\sim F145-C177
 with sigma of 0.02
 Mo12-As6 \\sim Mo-As6A
 with sigma of 0.04
 F124-C37 \\sim F73-C11
 with sigma of 0.02
 Mo12-P4 \\sim Mo-P4A
 with sigma of 0.04
 As6-P4 \\sim As6A-P4A
 with sigma of 0.04
 O33-C145 \\sim O5-C87
 with sigma of 0.02
 As6-C18 \\sim As6A-C18
 with sigma of 0.04
 As6-C74 \\sim As6A-C74
 with sigma of 0.04
 F150-C37 \\sim F147-C11
 with sigma of 0.02
 As6-C116 \\sim As6A-C116
 with sigma of 0.04
 As6-C128 \\sim As6A-C128
 with sigma of 0.04
 As6-C134 \\sim As6A-C134
 with sigma of 0.04
 F182-C155 \\sim F37-C177
 with sigma of 0.02
 As6-C156 \\sim As6A-C156
 with sigma of 0.04
 F184-C37 \\sim F149-C11
 with sigma of 0.02
 As6-C198 \\sim As6A-C198
 with sigma of 0.04
 F186-C155 \\sim F75-C177
 with sigma of 0.02
 F196-C147 \\sim F151-C175
 with sigma of 0.02
 F218-C147 \\sim F19-C175
 with sigma of 0.02
 C145-C147 \\sim C87-C175
 with sigma of 0.02
 C145-C37 \\sim C87-C11
 with sigma of 0.02
 C145-C155 \\sim C87-C177
 with sigma of 0.02
 Al2-C145 \\sim Al2-C87
 with sigma of 0.04
 F88-F196 \\sim F9-F151
 with sigma of 0.04
 F88-F218 \\sim F9-F19
 with sigma of 0.04
 F88-C145 \\sim F9-C87
 with sigma of 0.04
 F116-F182 \\sim F145-F37
 with sigma of 0.04
 F116-F186 \\sim F145-F75
 with sigma of 0.04
 F116-C145 \\sim F145-C87
 with sigma of 0.04
 F124-F150 \\sim F73-F147
 with sigma of 0.04
 F124-F184 \\sim F73-F149
 with sigma of 0.04
 F124-C145 \\sim F73-C87
 with sigma of 0.04
 O33-C147 \\sim O5-C175
 with sigma of 0.04
 O33-C37 \\sim O5-C11
 with sigma of 0.04
 O33-C155 \\sim O5-C177
 with sigma of 0.04
 F150-F184 \\sim F147-F149
 with sigma of 0.04
 F150-C145 \\sim F147-C87
 with sigma of 0.04
 F182-F186 \\sim F37-F75
 with sigma of 0.04
 F182-C145 \\sim F37-C87
 with sigma of 0.04
 F184-C145 \\sim F149-C87
 with sigma of 0.04
 F186-C145 \\sim F75-C87
 with sigma of 0.04
 F196-F218 \\sim F151-F19
 with sigma of 0.04
 F196-C145 \\sim F151-C87
 with sigma of 0.04
 F218-C145 \\sim F19-C87
 with sigma of 0.04
 C147-C37 \\sim C175-C11
 with sigma of 0.04
 C147-C155 \\sim C175-C177
 with sigma of 0.04
 C37-C155 \\sim C11-C177
 with sigma of 0.04
 Al2-O40 \\sim Al2-O41
 with sigma of 0.02
 O40-C125 \\sim O41-C179
 with sigma of 0.02
 F72-C115 \\sim F153-C89
 with sigma of 0.02
 F138-C115 \\sim F77-C89
 with sigma of 0.02
 F162-C5 \\sim F155-C181
 with sigma of 0.02
 F194-C5 \\sim F39-C181
 with sigma of 0.02
 F198-C115 \\sim F157-C89
 with sigma of 0.02
 F202-C5 \\sim F79-C181
 with sigma of 0.02
 C115-C125 \\sim C89-C179
 with sigma of 0.02
 C125-C135 \\sim C179-C45
 with sigma of 0.02
 C125-C5 \\sim C179-C181
 with sigma of 0.02
 C135-F35 \\sim C45-F159
 with sigma of 0.02
 C135-F141 \\sim C45-F5
 with sigma of 0.02
 C135-F71 \\sim C45-F161
 with sigma of 0.02
 F35-F75 \\sim F159-F75
 with sigma of 0.02
 F141-F37 \\sim F5-F37
 with sigma of 0.02
 Al2-C125 \\sim Al2-C179
 with sigma of 0.04
 O40-C115 \\sim O41-C89
 with sigma of 0.04
 O40-C135 \\sim O41-C45
 with sigma of 0.04
 O40-C5 \\sim O41-C181
 with sigma of 0.04
 F72-F138 \\sim F153-F77
 with sigma of 0.04
 F72-F198 \\sim F153-F157
 with sigma of 0.04
 F72-C125 \\sim F153-C179
 with sigma of 0.04
 F138-F198 \\sim F77-F157
 with sigma of 0.04
 F138-C125 \\sim F77-C179
 with sigma of 0.04
 F162-F194 \\sim F155-F39
 with sigma of 0.04
 F162-F202 \\sim F155-F79
 with sigma of 0.04
 F162-C125 \\sim F155-C179
 with sigma of 0.04
 F194-F202 \\sim F39-F79
 with sigma of 0.04
 F194-C125 \\sim F39-C179
 with sigma of 0.04
 F198-C125 \\sim F157-C179
 with sigma of 0.04
 F202-C125 \\sim F79-C179
 with sigma of 0.04
 C115-C135 \\sim C89-C45
 with sigma of 0.04
 C115-C5 \\sim C89-C181
 with sigma of 0.04
 C125-F35 \\sim C179-F159
 with sigma of 0.04
 C125-F141 \\sim C179-F5
 with sigma of 0.04
 C125-F71 \\sim C179-F161
 with sigma of 0.04
 C135-C5 \\sim C45-C181
 with sigma of 0.04
 C135-F37 \\sim C45-F37
 with sigma of 0.04
 C135-F75 \\sim C45-F75
 with sigma of 0.04
 F35-F141 \\sim F159-F5
 with sigma of 0.04
 F35-F71 \\sim F159-F161
 with sigma of 0.04
 F141-F71 \\sim F5-F161
 with sigma of 0.04
 O10-C196 \\sim O10-C91
 with sigma of 0.02
 F110-C63 \\sim F81-C183
 with sigma of 0.02
 F112-C63 \\sim F163-C183
 with sigma of 0.02
 F174-C63 \\sim F41-C183
 with sigma of 0.02
 C196-C63 \\sim C91-C183
 with sigma of 0.02
 C196-C131 \\sim C91-C23
 with sigma of 0.02
 C196-C83 \\sim C91-C185
 with sigma of 0.02
 F29-C131 \\sim F165-C23
 with sigma of 0.02
 F119-C83 \\sim F83-C185
 with sigma of 0.02
 F31-C131 \\sim F167-C23
 with sigma of 0.02
 F125-C131 \\sim F21-C23
 with sigma of 0.02
 F127-C83 \\sim F169-C185
 with sigma of 0.02
 F133-C83 \\sim F85-C185
 with sigma of 0.02
 O10-C63 \\sim O10-C183
 with sigma of 0.04
 O10-C131 \\sim O10-C23
 with sigma of 0.04
 O10-C83 \\sim O10-C185
 with sigma of 0.04
 F110-F112 \\sim F81-F163
 with sigma of 0.04
 F110-F174 \\sim F81-F41
 with sigma of 0.04
 F110-C196 \\sim F81-C91
 with sigma of 0.04
 F112-F174 \\sim F163-F41
 with sigma of 0.04
 F112-C196 \\sim F163-C91
 with sigma of 0.04
 F174-C196 \\sim F41-C91
 with sigma of 0.04
 C196-F29 \\sim C91-F165
 with sigma of 0.04
 C196-F119 \\sim C91-F83
 with sigma of 0.04
 C196-F31 \\sim C91-F167
 with sigma of 0.04
 C196-F125 \\sim C91-F21
 with sigma of 0.04
 C196-F127 \\sim C91-F169
 with sigma of 0.04
 C196-F133 \\sim C91-F85
 with sigma of 0.04
 F29-F31 \\sim F165-F167
 with sigma of 0.04
 F29-F125 \\sim F165-F21
 with sigma of 0.04
 F119-F127 \\sim F83-F169
 with sigma of 0.04
 F119-F133 \\sim F83-F85
 with sigma of 0.04
 F31-F125 \\sim F167-F21
 with sigma of 0.04
 C63-C131 \\sim C183-C23
 with sigma of 0.04
 C63-C83 \\sim C183-C185
 with sigma of 0.04
 F127-F133 \\sim F169-F85
 with sigma of 0.04
 C131-C83 \\sim C23-C185
 with sigma of 0.04
 Al2-O7 \\sim Al2-O21
 with sigma of 0.02
 F86-C17 \\sim F171-C187
 with sigma of 0.02
 F104-C149 \\sim F43-C47
 with sigma of 0.02
 O7-C180 \\sim O21-C93
 with sigma of 0.02
 F166-C149 \\sim F173-C47
 with sigma of 0.02
 F204-C17 \\sim F87-C187
 with sigma of 0.02
 F208-C149 \\sim F175-C47
 with sigma of 0.02
 F212-C153 \\sim F11-C189
 with sigma of 0.02
 C180-C17 \\sim C93-C187
 with sigma of 0.02
 C180-C149 \\sim C93-C47
 with sigma of 0.02
 C180-C153 \\sim C93-C189
 with sigma of 0.02
 F57-C17 \\sim F177-C187
 with sigma of 0.02
 F123-C153 \\sim F89-C189
 with sigma of 0.02
 F63-C153 \\sim F179-C189
 with sigma of 0.02
 Al2-C180 \\sim Al2-C93
 with sigma of 0.04
 F86-F204 \\sim F171-F87
 with sigma of 0.04
 F86-C180 \\sim F171-C93
 with sigma of 0.04
 F86-F57 \\sim F171-F177
 with sigma of 0.04
 F104-F166 \\sim F43-F173
 with sigma of 0.04
 F104-F208 \\sim F43-F175
 with sigma of 0.04
 F104-C180 \\sim F43-C93
 with sigma of 0.04
 O7-C17 \\sim O21-C187
 with sigma of 0.04
 O7-C149 \\sim O21-C47
 with sigma of 0.04
 O7-C153 \\sim O21-C189
 with sigma of 0.04
 F166-F208 \\sim F173-F175
 with sigma of 0.04
 F166-C180 \\sim F173-C93
 with sigma of 0.04
 F204-C180 \\sim F87-C93
 with sigma of 0.04
 F204-F57 \\sim F87-F177
 with sigma of 0.04
 F208-C180 \\sim F175-C93
 with sigma of 0.04
 F212-C180 \\sim F11-C93
 with sigma of 0.04
 F212-F123 \\sim F11-F89
 with sigma of 0.04
 F212-F63 \\sim F11-F179
 with sigma of 0.04
 C180-F57 \\sim C93-F177
 with sigma of 0.04
 C180-F123 \\sim C93-F89
 with sigma of 0.04
 C180-F63 \\sim C93-F179
 with sigma of 0.04
 F123-F63 \\sim F89-F179
 with sigma of 0.04
 C17-C149 \\sim C187-C47
 with sigma of 0.04
 C17-C153 \\sim C187-C189
 with sigma of 0.04
 C149-C153 \\sim C47-C189
 with sigma of 0.04
 Al1-O37 \\sim Al1-O43
 with sigma of 0.02
 F102-C81 \\sim F45-C193
 with sigma of 0.02
 F154-C161 \\sim F181-C3
 with sigma of 0.02
 F164-C77 \\sim F91-C191
 with sigma of 0.02
 F176-C77 \\sim F183-C191
 with sigma of 0.02
 F200-C81 \\sim F23-C193
 with sigma of 0.02
 F210-C81 \\sim F185-C193
 with sigma of 0.02
 F214-C161 \\sim F93-C3
 with sigma of 0.02
 F216-C77 \\sim F187-C191
 with sigma of 0.02
 O37-C31 \\sim O43-C95
 with sigma of 0.02
 F225-C161 \\sim F47-C3
 with sigma of 0.02
 C31-C77 \\sim C95-C191
 with sigma of 0.02
 C31-C161 \\sim C95-C3
 with sigma of 0.02
 C31-C81 \\sim C95-C193
 with sigma of 0.02
 Al1-C31 \\sim Al1-C95
 with sigma of 0.04
 F102-F200 \\sim F45-F23
 with sigma of 0.04
 F102-F210 \\sim F45-F185
 with sigma of 0.04
 F102-C31 \\sim F45-C95
 with sigma of 0.04
 F154-F214 \\sim F181-F93
 with sigma of 0.04
 F154-F225 \\sim F181-F47
 with sigma of 0.04
 F154-C31 \\sim F181-C95
 with sigma of 0.04
 F164-F176 \\sim F91-F183
 with sigma of 0.04
 F164-F216 \\sim F91-F187
 with sigma of 0.04
 F164-C31 \\sim F91-C95
 with sigma of 0.04
 F176-F216 \\sim F183-F187
 with sigma of 0.04
 F176-C31 \\sim F183-C95
 with sigma of 0.04
 F200-F210 \\sim F23-F185
 with sigma of 0.04
 F200-C31 \\sim F23-C95
 with sigma of 0.04
 F210-C31 \\sim F185-C95
 with sigma of 0.04
 F214-F225 \\sim F93-F47
 with sigma of 0.04
 F214-C31 \\sim F93-C95
 with sigma of 0.04
 F216-C31 \\sim F187-C95
 with sigma of 0.04
 O37-C77 \\sim O43-C191
 with sigma of 0.04
 O37-C161 \\sim O43-C3
 with sigma of 0.04
 O37-C81 \\sim O43-C193
 with sigma of 0.04
 F225-C31 \\sim F47-C95
 with sigma of 0.04
 C77-C161 \\sim C191-C3
 with sigma of 0.04
 C77-C81 \\sim C191-C193
 with sigma of 0.04
 C161-C81 \\sim C3-C193
 with sigma of 0.04
 F106-C71 \\sim F189-C97
 with sigma of 0.02
 F126-C71 \\sim F95-C97
 with sigma of 0.02
 F132-C71 \\sim F191-C97
 with sigma of 0.02
 F190-C79 \\sim F3-C197
 with sigma of 0.02
 F192-C79 \\sim F193-C197
 with sigma of 0.02
 F115-C9 \\sim F195-C195
 with sigma of 0.02
 F61-C79 \\sim F49-C197
 with sigma of 0.02
 F67-C9 \\sim F197-C195
 with sigma of 0.02
 C71-C73 \\sim C97-C49
 with sigma of 0.02
 C9-C73 \\sim C195-C49
 with sigma of 0.02
 C73-C79 \\sim C49-C197
 with sigma of 0.02
 Al1-C73 \\sim Al1-C49
 with sigma of 0.04
 F106-F126 \\sim F189-F95
 with sigma of 0.04
 F106-F132 \\sim F189-F191
 with sigma of 0.04
 F106-C73 \\sim F189-C49
 with sigma of 0.04
 F126-F132 \\sim F95-F191
 with sigma of 0.04
 F126-C73 \\sim F95-C49
 with sigma of 0.04
 F132-C73 \\sim F191-C49
 with sigma of 0.04
 F190-F192 \\sim F3-F193
 with sigma of 0.04
 F190-F61 \\sim F3-F49
 with sigma of 0.04
 F190-C73 \\sim F3-C49
 with sigma of 0.04
 F192-F61 \\sim F193-F49
 with sigma of 0.04
 F192-C73 \\sim F193-C49
 with sigma of 0.04
 F115-F67 \\sim F195-F197
 with sigma of 0.04
 F115-C73 \\sim F195-C49
 with sigma of 0.04
 F61-C73 \\sim F49-C49
 with sigma of 0.04
 F67-C73 \\sim F197-C49
 with sigma of 0.04
 C71-C9 \\sim C97-C195
 with sigma of 0.04
 C71-C79 \\sim C97-C197
 with sigma of 0.04
 C9-C79 \\sim C195-C197
 with sigma of 0.04
 Al3-O15 \\sim Al3-O45
 with sigma of 0.02
 O15-C204 \\sim O45-C204
 with sigma of 0.02
 F120-C67 \\sim F99-C99
 with sigma of 0.02
 F180-C75 \\sim F199-C199
 with sigma of 0.02
 C204-C67 \\sim C204-C99
 with sigma of 0.02
 C204-C75 \\sim C204-C199
 with sigma of 0.02
 F131-C75 \\sim F101-C199
 with sigma of 0.02
 F33-C67 \\sim F203-C99
 with sigma of 0.02
 C67-F135 \\sim C99-F51
 with sigma of 0.02
 C75-F139 \\sim C199-F103
 with sigma of 0.02
 F120-C204 \\sim F99-C204
 with sigma of 0.04
 F120-F33 \\sim F99-F203
 with sigma of 0.04
 F120-F135 \\sim F99-F51
 with sigma of 0.04
 F180-C204 \\sim F199-C204
 with sigma of 0.04
 F180-F131 \\sim F199-F101
 with sigma of 0.04
 F180-F139 \\sim F199-F103
 with sigma of 0.04
 C204-F113 \\sim C204-F25
 with sigma of 0.04
 C204-F65 \\sim C204-F201
 with sigma of 0.04
 C204-F131 \\sim C204-F101
 with sigma of 0.04
 C204-F33 \\sim C204-F203
 with sigma of 0.04
 C204-F135 \\sim C204-F51
 with sigma of 0.04
 C204-F17 \\sim C204-F205
 with sigma of 0.04
 C204-F139 \\sim C204-F103
 with sigma of 0.04
 F113-F65 \\sim F25-F201
 with sigma of 0.04
 F113-F17 \\sim F25-F205
 with sigma of 0.04
 F65-F17 \\sim F201-F205
 with sigma of 0.04
 F131-F139 \\sim F101-F103
 with sigma of 0.04
 F33-F135 \\sim F203-F51
 with sigma of 0.04
 F1-C53 \\sim F207-C203
 with sigma of 0.02
 O16-C144 \\sim O16-C201
 with sigma of 0.02
 F36-C53 \\sim F13-C203
 with sigma of 0.02
 F38-C53 \\sim F209-C203
 with sigma of 0.02
 F52-C109 \\sim F105-C51
 with sigma of 0.02
 F64-C109 \\sim F211-C51
 with sigma of 0.02
 F66-C208 \\sim F53-C101
 with sigma of 0.02
 F80-C208 \\sim F213-C101
 with sigma of 0.02
 F90-C208 \\sim F107-C101
 with sigma of 0.02
 F92-C109 \\sim F215-C51
 with sigma of 0.02
 C144-C208 \\sim C201-C101
 with sigma of 0.02
 C144-C53 \\sim C201-C203
 with sigma of 0.02
 C144-C109 \\sim C201-C51
 with sigma of 0.02
 F1-F36 \\sim F207-F13
 with sigma of 0.04
 F1-F38 \\sim F207-F209
 with sigma of 0.04
 F1-C144 \\sim F207-C201
 with sigma of 0.04
 O16-C208 \\sim O16-C101
 with sigma of 0.04
 O16-C53 \\sim O16-C203
 with sigma of 0.04
 O16-C109 \\sim O16-C51
 with sigma of 0.04
 F36-F38 \\sim F13-F209
 with sigma of 0.04
 F36-C144 \\sim F13-C201
 with sigma of 0.04
 F38-C144 \\sim F209-C201
 with sigma of 0.04
 F52-F64 \\sim F105-F211
 with sigma of 0.04
 F52-F92 \\sim F105-F215
 with sigma of 0.04
 F52-C144 \\sim F105-C201
 with sigma of 0.04
 F64-F92 \\sim F211-F215
 with sigma of 0.04
 F64-C144 \\sim F211-C201
 with sigma of 0.04
 F66-F80 \\sim F53-F213
 with sigma of 0.04
 F66-F90 \\sim F53-F107
 with sigma of 0.04
 F66-C144 \\sim F53-C201
 with sigma of 0.04
 F80-F90 \\sim F213-F107
 with sigma of 0.04
 F80-C144 \\sim F213-C201
 with sigma of 0.04
 F90-C144 \\sim F107-C201
 with sigma of 0.04
 F92-C144 \\sim F215-C201
 with sigma of 0.04
 C208-C53 \\sim C101-C203
 with sigma of 0.04
 C208-C109 \\sim C101-C51
 with sigma of 0.04
 C53-C109 \\sim C203-C51
 with sigma of 0.04
 Al1-O39 \\sim Al1-O23
 with sigma of 0.02
 F96-C41 \\sim F27-C13
 with sigma of 0.02
 F152-C159 \\sim F217-C207
 with sigma of 0.02
 F206-C159 \\sim F109-C207
 with sigma of 0.02
 F224-C157 \\sim F219-C103
 with sigma of 0.02
 F117-C41 \\sim F55-C13
 with sigma of 0.02
 F59-C159 \\sim F221-C207
 with sigma of 0.02
 C113-O39 \\sim C205-O23
 with sigma of 0.02
 C113-C157 \\sim C205-C103
 with sigma of 0.02
 C113-C159 \\sim C205-C207
 with sigma of 0.02
 C113-C41 \\sim C205-C13
 with sigma of 0.02
 F2-C157 \\sim F111-C103
 with sigma of 0.02
 F129-C157 \\sim F223-C103
 with sigma of 0.02
 F69-C41 \\sim F7-C13
 with sigma of 0.02
 Al1-C113 \\sim Al1-C205
 with sigma of 0.04
 F96-F117 \\sim F27-F55
 with sigma of 0.04
 F96-C113 \\sim F27-C205
 with sigma of 0.04
 F96-F69 \\sim F27-F7
 with sigma of 0.04
 F152-F206 \\sim F217-F109
 with sigma of 0.04
 F152-F59 \\sim F217-F221
 with sigma of 0.04
 F152-C113 \\sim F217-C205
 with sigma of 0.04
 F206-F59 \\sim F109-F221
 with sigma of 0.04
 F206-C113 \\sim F109-C205
 with sigma of 0.04
 F224-C113 \\sim F219-C205
 with sigma of 0.04
 F224-F2 \\sim F219-F111
 with sigma of 0.04
 F224-F129 \\sim F219-F223
 with sigma of 0.04
 F117-C113 \\sim F55-C205
 with sigma of 0.04
 F117-F69 \\sim F55-F7
 with sigma of 0.04
 F59-C113 \\sim F221-C205
 with sigma of 0.04
 C113-F2 \\sim C205-F111
 with sigma of 0.04
 C113-F129 \\sim C205-F223
 with sigma of 0.04
 C113-F69 \\sim C205-F7
 with sigma of 0.04
 F2-F129 \\sim F111-F223
 with sigma of 0.04
 O39-C157 \\sim O23-C103
 with sigma of 0.04
 O39-C159 \\sim O23-C207
 with sigma of 0.04
 O39-C41 \\sim O23-C13
 with sigma of 0.04
 C157-C159 \\sim C103-C207
 with sigma of 0.04
 C157-C41 \\sim C103-C13
 with sigma of 0.04
 C159-C41 \\sim C207-C13
 with sigma of 0.04
 Cl2-C43 \\sim Cl2A-C43A
 with sigma of 0.02
 Cl3-C43 \\sim Cl3A-C43A
 with sigma of 0.02
 Cl2-Cl3 \\sim Cl2A-Cl3A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
F106 \\sim F126 \\sim F132 \\sim F190 \\sim F192 \\sim F222 \\sim F115 \\sim
F61 \\sim F67 \\sim C71 \\sim C9 \\sim C73 \\sim C79 \\sim F189 \\sim F95 \\sim
F191 \\sim F3 \\sim F193 \\sim F97 \\sim F195 \\sim F49 \\sim F197 \\sim C97
\\sim C195 \\sim C49 \\sim C197: within 1.7A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 1.7A
As3 \\sim P12A \\sim P12 \\sim As3A \\sim Ag5 \\sim Ag2: within 2.4A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2.4A
Mo9 \\sim Mo9A \\sim As1A \\sim P2 \\sim P2A \\sim As1: within 2.4A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2.4A
As6A \\sim P4 \\sim P4A \\sim As6: within 2.4A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2.4A
F110 \\sim F112 \\sim C63 \\sim F81 \\sim F163 \\sim C183 \\sim F174 \\sim F41:
within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
F119 \\sim F127 \\sim F133 \\sim C83 \\sim F83 \\sim F169 \\sim F85 \\sim C185:
within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
F180 \\sim F131 \\sim C75 \\sim F139 \\sim F199 \\sim F101 \\sim C199 \\sim
F103: within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 1.7A
F120 \\sim F33 \\sim C67 \\sim F135 \\sim F99 \\sim F203 \\sim C99 \\sim F51:
within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
C181 \\sim F162 \\sim F155 \\sim F39 \\sim F79 \\sim F202 \\sim C5 \\sim F194:
within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
F96 \\sim F152 \\sim F206 \\sim F224 \\sim F117 \\sim F59 \\sim C113 \\sim F2
\\sim F129 \\sim F69 \\sim C157 \\sim C159 \\sim C41 \\sim O39: within 1.7A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
F134 \\sim F160 \\sim F168 \\sim F170 \\sim F188 \\sim F15 \\sim F121 \\sim C33
\\sim F137 \\sim C167 \\sim C85 \\sim C171 \\sim F143: within 1.7A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
F86 \\sim F104 \\sim F166 \\sim F204 \\sim F212 \\sim C180 \\sim F57 \\sim F63
\\sim C17 \\sim C149 \\sim C153 \\sim F171 \\sim F43 \\sim F87 \\sim F175 \\sim
C93 \\sim F177 \\sim F89 \\sim F179 \\sim C187 \\sim C47 \\sim C189 \\sim F123
\\sim F208 \\sim F11: within 1.7A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 1.7A
F1 \\sim F36 \\sim F38 \\sim F52 \\sim F64 \\sim F66 \\sim F80 \\sim F90 \\sim
F92 \\sim C144 \\sim C208 \\sim C53 \\sim C109 \\sim F207 \\sim F13 \\sim F209
\\sim F105 \\sim F211 \\sim F53 \\sim F213 \\sim F107 \\sim F215 \\sim C201
\\sim C101 \\sim C203 \\sim C51: within 1.7A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 1.7A
F96 \\sim F152 \\sim F206 \\sim F224 \\sim F117 \\sim F59 \\sim C113 \\sim F2
\\sim F129 \\sim F69 \\sim C157 \\sim C159 \\sim C41 \\sim F27 \\sim F217 \\sim
F109 \\sim F219 \\sim F55 \\sim F221 \\sim C205 \\sim F111 \\sim F223 \\sim F7
\\sim C103 \\sim C207 \\sim C13: within 1.7A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 1.7A
C89 \\sim C115: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.7A
F113 \\sim F25 \\sim C25 \\sim F17 \\sim F205 \\sim F201 \\sim F65: within 1.7A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
P15 \\sim As5 \\sim P15A \\sim As5A \\sim Mo13 \\sim Mo11 \\sim Mo5A \\sim Mo5:
within 2.5A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2.5A
O11 \\sim O19 \\sim C73 \\sim C49: within 1.7A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 1.7A
Cl3 \\sim Cl3A \\sim C43A \\sim C43 \\sim Cl2 \\sim Cl2A: within 1.8A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.8A
Uanis(Ag6) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.01
Uanis(F97) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(P12A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Others
 Sof(F9)=Sof(F145)=Sof(F73)=Sof(O5)=Sof(F147)=Sof(F37)=Sof(F149)=Sof(F75)=
 Sof(F151)=Sof(F19)=Sof(C87)=Sof(C175)=Sof(C11)=Sof(C177)=Sof(O41)=Sof(F153)=
 Sof(F77)=Sof(F155)=Sof(F39)=Sof(F157)=Sof(F79)=Sof(C89)=Sof(C179)=Sof(C45)=
 Sof(C181)=Sof(F159)=Sof(F5)=Sof(F161)=1-FVAR(1)
 Sof(O40)=Sof(F72)=Sof(F88)=Sof(F116)=Sof(F124)=Sof(F138)=Sof(O33)=Sof(F150)=
 Sof(F162)=Sof(F182)=Sof(F184)=Sof(F186)=Sof(F194)=Sof(F196)=Sof(F198)=
 Sof(F202)=Sof(F218)=Sof(C115)=Sof(C125)=Sof(C135)=Sof(C145)=Sof(C147)=Sof(C37)=
 Sof(C155)=Sof(C5)=Sof(F35)=Sof(F141)=Sof(F71)=FVAR(1)
 Sof(F81)=Sof(F163)=Sof(F41)=Sof(C91)=Sof(F165)=Sof(F83)=Sof(F167)=Sof(F21)=
 Sof(C183)=Sof(F169)=Sof(C23)=Sof(F85)=Sof(C185)=1-FVAR(2)
 Sof(F110)=Sof(F112)=Sof(F174)=Sof(C196)=Sof(F29)=Sof(F119)=Sof(F31)=Sof(F125)=
 Sof(C63)=Sof(F127)=Sof(C131)=Sof(F133)=Sof(C83)=FVAR(2)
 Sof(F171)=Sof(F43)=Sof(O21)=Sof(F173)=Sof(F87)=Sof(F175)=Sof(F11)=Sof(C93)=
 Sof(F177)=Sof(F89)=Sof(F179)=Sof(C187)=Sof(C47)=Sof(C189)=1-FVAR(3)
 Sof(F86)=Sof(F104)=Sof(O7)=Sof(F166)=Sof(F204)=Sof(F208)=Sof(F212)=Sof(C180)=
 Sof(F57)=Sof(F123)=Sof(F63)=Sof(C17)=Sof(C149)=Sof(C153)=FVAR(3)
 Sof(F45)=Sof(F181)=Sof(F91)=Sof(F183)=Sof(F23)=Sof(F185)=Sof(F93)=Sof(F187)=
 Sof(O43)=Sof(F47)=Sof(C95)=Sof(C191)=Sof(C3)=Sof(C193)=1-FVAR(4)
 Sof(F102)=Sof(F154)=Sof(F164)=Sof(F176)=Sof(F200)=Sof(F210)=Sof(F214)=
 Sof(F216)=Sof(O37)=Sof(F225)=Sof(C31)=Sof(C77)=Sof(C161)=Sof(C81)=FVAR(4)
 Sof(F189)=Sof(F95)=Sof(F191)=Sof(F3)=Sof(F193)=Sof(F97)=Sof(F195)=Sof(F49)=
 Sof(O11)=Sof(F197)=Sof(C97)=Sof(C195)=Sof(C49)=Sof(C197)=1-FVAR(5)
 Sof(F106)=Sof(F126)=Sof(F132)=Sof(F190)=Sof(F192)=Sof(F222)=Sof(F115)=
 Sof(F61)=Sof(O19)=Sof(F67)=Sof(C71)=Sof(C9)=Sof(C73)=Sof(C79)=FVAR(5)
 Sof(F99)=Sof(F199)=Sof(F25)=Sof(F201)=Sof(F101)=Sof(F203)=Sof(C99)=Sof(F51)=
 Sof(F205)=Sof(C199)=Sof(F103)=Sof(O45)=1-FVAR(6)
 Sof(O15)=Sof(F120)=Sof(F180)=Sof(F113)=Sof(F65)=Sof(F131)=Sof(F33)=Sof(C67)=
 Sof(F135)=Sof(F17)=Sof(C75)=Sof(F139)=FVAR(6)
 Sof(F207)=Sof(F13)=Sof(F209)=Sof(F105)=Sof(F211)=Sof(F53)=Sof(F213)=Sof(F107)=
 Sof(F215)=Sof(C201)=Sof(C101)=Sof(C203)=Sof(C51)=1-FVAR(7)
 Sof(F1)=Sof(F36)=Sof(F38)=Sof(F52)=Sof(F64)=Sof(F66)=Sof(F80)=Sof(F90)=
 Sof(F92)=Sof(C144)=Sof(C208)=Sof(C53)=Sof(C109)=FVAR(7)
 Sof(F27)=Sof(F217)=Sof(F109)=Sof(F219)=Sof(F55)=Sof(F221)=Sof(C205)=Sof(F111)=
 Sof(F223)=Sof(O23)=Sof(F7)=Sof(C103)=Sof(C207)=Sof(C13)=1-FVAR(8)
 Sof(F96)=Sof(F152)=Sof(F206)=Sof(F224)=Sof(F117)=Sof(F59)=Sof(C113)=Sof(F2)=
 Sof(F129)=Sof(O39)=Sof(F69)=Sof(C157)=Sof(C159)=Sof(C41)=FVAR(8)
 Sof(P6A)=Sof(As4A)=1-FVAR(9)
 Sof(As4)=Sof(P6)=FVAR(9)
 Sof(Mo9A)=Sof(As1A)=Sof(P2A)=Sof(Ag7)=1-FVAR(10)
 Sof(Ag4)=Sof(Mo9)=Sof(As1)=Sof(P2)=FVAR(10)
 Sof(P1A)=Sof(As2A)=1-FVAR(11)
 Sof(As2)=Sof(P1)=FVAR(11)
 Sof(Mo)=Sof(P4A)=Sof(As6A)=Sof(Ag50)=1-FVAR(12)
 Sof(Ag1)=Sof(Mo12)=Sof(As6)=Sof(P4)=FVAR(12)
 Sof(Ag5)=Sof(Mo2A)=Sof(Mo7A)=Sof(P12A)=Sof(As3A)=1-FVAR(13)
 Sof(Ag2)=Sof(Mo7)=Sof(Mo2)=Sof(As3)=Sof(P12)=FVAR(13)
 Sof(Ag6)=Sof(Mo13)=Sof(Mo5A)=Sof(P15A)=Sof(As5A)=1-FVAR(14)
 Sof(Ag3)=Sof(Mo5)=Sof(Mo11)=Sof(As5)=Sof(P15)=FVAR(14)
 Sof(Cl2A)=Sof(Cl3A)=Sof(C43A)=Sof(H43C)=Sof(H43D)=1-FVAR(15)
 Sof(Cl2)=Sof(Cl3)=Sof(C43)=Sof(H43A)=Sof(H43B)=FVAR(15)
5.a Secondary CH2 refined with riding coordinates:
 C39(H39A,H39B), C163(H16D,H16E), C165(H16F,H16G), C21(H21A,H21B), C43(H43A,
 H43B), C43A(H43C,H43D)
5.b Aromatic/amide H refined with riding coordinates:
 C26(H26), C36(H36), C40(H40), C48(H48), C52(H52), C54(H54), C56(H56),
 C58(H58), C62(H62), C66(H66), C74(H74), C78(H78), C80(H80), C82(H82), C86(H86),
  C88(H88), C102(H102), C108(H108), C110(H110), C114(H114), C118(H118),
 C120(H120), C122(H122), C128(H128), C130(H130), C132(H132), C134(H134),
 C136(H136), C138(H138), C142(H142), C148(H148), C150(H150), C152(H152),
 C154(H154), C156(H156), C160(H160), C164(H164), C174(H174), C178(H178),
 C182(H182), C184(H184), C190(H190), C192(H192), C198(H198), C206(H206),
 C107(H107), C29(H29), C117(H117), C119(H119), C121(H121), C123(H123),
 C127(H127), C65(H65), C133(H133), C137(H137), C69(H69), C139(H139), C141(H141),
  C143(H143), C19(H19)
5.c Idealised Me refined as rotating group:
 C50(H50A,H50B,H50C), C84(H84A,H84B,H84C), C92(H92A,H92B,H92C), C94(H94A,H94B,
 H94C), C98(H98A,H98B,H98C), C112(H11A,H11B,H11C), C140(H14A,H14B,H14C),
 C162(H16A,H16B,H16C), C186(H18A,H18B,H18C), C188(H18D,H18E,H18F), C169(H16H,
 H16I,H16J), C173(H17A,H17B,H17C)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 297 electrons were 
found in a volume of 2053\%A^3^ in 2 voids per unit cell. 
This is consistent with the presence of 
1.5[C6H14], 1.5[C6H14] per Asymmetric Unit 
which account for 300 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              49692
_shelx_fab_checksum              29839
_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 1.197
_oxdiff_exptl_absorpt_empirical_full_min 0.821