Synthesis, Structural Characterization, and Gas-Phase Unimolecular Reactivity of Bis(diphenylphosphino)amino Copper Hydride Nanoclusters [Cu<sub>3</sub>(X)(μ<sub>3</sub>-H)((PPh<sub>2</sub>)<sub>2</sub>NH)<sub>3</sub>](BF<sub>4</sub>), Where X = μ<sub>2</sub>-Cl and μ<sub>3</sub>-BH<sub>4</sub>.
Li, Jiaye; White, Jonathan M.; Mulder, Roger J.; Reid, Gavin E.; Donnelly, Paul S.; O'Hair, Richard A J; Inorganic chemistry 55 (2016) 9858–9868; doi:10.1021/acs.inorgchem.6b01696

data_4348816
_publ_section_title
;
 Synthesis, Structural Characterization, and Gas-Phase Unimolecular
 Reactivity of Bis(diphenylphosphino)amino Copper Hydride Nanoclusters
 [Cu<sub>3</sub>(X)(\m<sub>3</sub>-H)((PPh<sub>2</sub>)<sub>2</sub>NH)<sub>3</sub>](BF<sub>4</sub>),
 Where X = \m<sub>2</sub>-Cl and \m<sub>3</sub>-BH<sub>4</sub>.
;
_journal_issue                   19
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9858
_journal_page_last               9868
_journal_paper_doi               10.1021/acs.inorgchem.6b01696
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C72 H63.25 Cl Cu3 N3 P6, B F4'
_chemical_formula_sum            'C72 H63.11 B Cl Cu3 F4 N3 P6'
_chemical_formula_weight         1469.07
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2016-07-05
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                79.00(3)
_cell_angle_beta                 80.00(3)
_cell_angle_gamma                74.00(3)
_cell_formula_units_Z            2
_cell_length_a                   13.800(3)
_cell_length_b                   15.400(3)
_cell_length_c                   18.500(4)
_cell_measurement_reflns_used    18024
_cell_measurement_temperature    130.00(10)
_cell_measurement_theta_max      76.9760
_cell_measurement_theta_min      3.8780
_cell_volume                     3679.2(15)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      130.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2273
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details
;
  1 omega   18.00  100.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.8673   37.0000   90.0000 82

  2 omega   29.00  105.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.8673   37.0000    0.0000 76

  3 omega   85.00  114.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   30.0000  -60.0000 29

  4 omega  118.00  177.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   30.0000  -60.0000 59

  5 omega  138.00  165.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   45.0000    0.0000 27

  6 omega  133.00  169.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   15.0000  -90.0000 36

  7 omega  117.00  144.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -77.0000    0.0000 27

  8 omega   90.00  116.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000  -90.0000 26

  9 omega   90.00  116.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000 -150.0000 26

 10 omega   77.00  108.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -94.0000  -60.0000 31

 11 omega   67.00   93.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -77.0000    0.0000 26

 12 omega   82.00  116.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000   30.0000 34

 13 omega   87.00  116.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000  120.0000 29

 14 omega   78.00  145.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -77.0000  150.0000 67

 15 omega   54.00   99.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -94.0000  150.0000 45

 16 omega   58.00   85.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000   60.0000 27

 17 omega   45.00   83.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000    0.0000 38

 18 omega   45.00   77.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000  -30.0000 32

 19 omega   39.00   66.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000   30.0000 27

 20 omega   36.00   91.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000   60.0000 55

 21 omega   46.00   75.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -77.0000  150.0000 29

 22 omega   42.00   98.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000  120.0000 56

 23 omega   39.00   82.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000  120.0000 43

 24 omega   38.00  102.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -94.0000   60.0000 64

 25 omega   37.00   76.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000  120.0000 39

 26 omega   52.00   98.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.8673 -125.0000   90.0000 46

 27 omega   22.00   70.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.8673  -99.0000  -90.0000 48

 28 omega   31.00  165.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -15.0000  -90.0000 134

 29 omega   62.00   93.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000 -180.0000 31

 30 omega   59.00  131.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   15.0000  -90.0000 72

 31 omega   43.00   74.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000  -90.0000 31

 32 omega   37.00   66.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -94.0000 -120.0000 29

 33 omega   44.00   89.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000 -120.0000 45

 34 omega  111.00  178.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  111.0000  120.0000 67

 35 omega  116.00  143.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  178.0000   30.0000 27

 36 omega   66.00  102.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  178.0000   30.0000 36

 37 omega  -48.00    2.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.8673   37.0000 -180.0000 50

 38 omega  -49.00   23.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.8673   37.0000  -60.0000 72

 39 omega  -82.00  -14.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.8673  -57.0000  150.0000 68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0307047000
_diffrn_orient_matrix_UB_12      -0.0880738000
_diffrn_orient_matrix_UB_13      -0.0018861000
_diffrn_orient_matrix_UB_21      0.1109180000
_diffrn_orient_matrix_UB_22      -0.0463759000
_diffrn_orient_matrix_UB_23      -0.0226579000
_diffrn_orient_matrix_UB_31      0.0154687000
_diffrn_orient_matrix_UB_32      -0.0309772000
_diffrn_orient_matrix_UB_33      0.0821757000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            15692
_diffrn_reflns_point_group_measured_fraction_full 0.500
_diffrn_reflns_point_group_measured_fraction_max 0.485
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.062
_diffrn_reflns_theta_min         1.392
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.077
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75461
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_description       block
_exptl_crystal_F_000             1502
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.202
_refine_diff_density_min         -1.159
_refine_diff_density_rms         0.131
_refine_ls_abs_structure_details
;
No quotients, so Flack parameter determined by classical intensity fit
;
_refine_ls_abs_structure_Flack   -0.05(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     805
_refine_ls_number_reflns         15690
_refine_ls_number_restraints     178
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0666
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1141P)^2^+7.4911P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1853
_refine_ls_wR_factor_ref         0.2020
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    0.000
_reflns_Friedel_fraction_max     0.000
_reflns_number_gt                13210
_reflns_number_total             15690
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b01696_si_003.cif
_cod_data_source_block           lij21x-p1
_cod_database_code               4348816
_chemical_oxdiff_formula         'Cu3 C40 H60 N6 P4'
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     75.12
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Restrained distances
 F5-B1 \\sim F9-B1
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.327A with sigma of 0.04 and
sigma for terminal atoms of 0.08
Uanis(C90) = Uanis(C91) = Uanis(C89) = Uanis(C92) = Uanis(C93)
Uanis(C83) = Uanis(C88) = Uanis(C86) = Uanis(C87)
Uanis(C83) = Uanis(C88) = Uanis(C86) = Uanis(C87) = Uanis(C85)
Uanis(C98) = Uanis(C99) = Uanis(C94) = Uanis(C95) = Uanis(C96) = Uanis(C97)
Uanis(C83) = Uanis(C88) = Uanis(C86) = Uanis(C87) = Uanis(C85)
Uanis(C67) = Uanis(C66) = Uanis(C4CA) = Uanis(C70) = Uanis(C69) = Uanis(C68)
Uanis(C54) = Uanis(C50) = Uanis(C51) = Uanis(C52) = Uanis(C53)
Uanis(C73) = Uanis(C72) = Uanis(C71) = Uanis(C76) = Uanis(C75) = Uanis(C74)
Uanis(C20) = Uanis(C21) = Uanis(C22) = Uanis(C23) = Uanis(C24) = Uanis(C19)
Uanis(C79) = Uanis(C78) = Uanis(C77) = Uanis(C82) = Uanis(C81) = Uanis(C80)
Uanis(C4) = Uanis(C3) = Uanis(C0AA) = Uanis(C1) = Uanis(C6) = Uanis(C5)
Uanis(C13) = Uanis(C18) = Uanis(C17) = Uanis(C16) = Uanis(C15) = Uanis(C14)
Uanis(C36) = Uanis(C31) = Uanis(C32) = Uanis(C33)
Uanis(C25) = Uanis(C26) = Uanis(C27) = Uanis(C28) = Uanis(C29) = Uanis(C30)
Uanis(C43) = Uanis(C48) = Uanis(C47) = Uanis(C46) = Uanis(C45) = Uanis(C44)
Uanis(C42) = Uanis(C37) = Uanis(C38) = Uanis(C39) = Uanis(C40) = Uanis(C41)
Uanis(C41) = Uanis(C42) = Uanis(C37) = Uanis(C38) = Uanis(C39) = Uanis(C40)
Uanis(C86) = Uanis(C87) = Uanis(C85) = Uanis(C83) = Uanis(C88)
Uanis(C107) = Uanis(C108) = Uanis(C109) = Uanis(C110) = Uanis(C105) =
Uanis(C106)
Uanis(C83) = Uanis(C85) = Uanis(C87) = Uanis(C86) = Uanis(C88)
Uanis(C116) = Uanis(C115) = Uanis(C114) = Uanis(C113) = Uanis(C112) =
Uanis(C111)
Uanis(C144) = Uanis(C145) = Uanis(C146) = Uanis(C141) = Uanis(C142) =
Uanis(C143)
Uanis(C96) = Uanis(C95) = Uanis(C94) = Uanis(C99) = Uanis(C98) = Uanis(C97)
Uanis(C100) = Uanis(C94) = Uanis(C104) = Uanis(C103) = Uanis(C102)
Uanis(C121) = Uanis(C122) = Uanis(C117) = Uanis(C118) = Uanis(C119) =
Uanis(C120)
Uanis(C29) = Uanis(C30) = Uanis(C25) = Uanis(C26) = Uanis(C28) = Uanis(C27)
Uanis(C7) = Uanis(C8) = Uanis(C9) = Uanis(C10) = Uanis(C11) = Uanis(C12)
Uanis(C62) = Uanis(C63) = Uanis(C61) = Uanis(C64) = Uanis(C65) = Uanis(C4CA)
Uanis(C83) = Uanis(C85) = Uanis(C87) = Uanis(C86) = Uanis(C88)
Uanis(C128) = Uanis(C127) = Uanis(C126) = Uanis(C124) = Uanis(C125) =
Uanis(C123)
Uanis(F7) = Uanis(F5) = Uanis(F6) = Uanis(F8)
Uanis(C55) = Uanis(C59) = Uanis(C57) = Uanis(C49)
Uanis(C58) = Uanis(C57) = Uanis(C59)
Uanis(C56) = Uanis(C55) = Uanis(C59) = Uanis(C57) = Uanis(C58)
Uanis(C65) = Uanis(C60) = Uanis(C63) = Uanis(C62) = Uanis(C61) = Uanis(C64)
Uanis(C90) = Uanis(C85) = Uanis(C93) = Uanis(C92) = Uanis(C89) = Uanis(C91)
Uanis(C84) = Uanis(C83) = Uanis(C88) = Uanis(C86) = Uanis(C87) = Uanis(C85)
Uanis(C91) = Uanis(C89) = Uanis(C92) = Uanis(C93) = Uanis(C85) = Uanis(C90)
Uanis(C33) = Uanis(C34) = Uanis(C35) = Uanis(C36) = Uanis(C31) = Uanis(C32)
Uanis(F5) = Uanis(F9)
Uanis(F3) = Uanis(F2) = Uanis(F1) = Uanis(F4A)
Uanis(C4CA) = Uanis(C60)
4. Others
 Sof(C69)=Sof(C70)=Sof(C4CA)=Sof(C60)=Sof(C65)=Sof(C63)=1-FVAR(1)
 Sof(C68)=Sof(C66)=Sof(C67)=Sof(C64)=Sof(C62)=Sof(C61)=FVAR(1)
 Sof(C84)=Sof(C83)=Sof(C88)=Sof(C87)=Sof(C86)=1-FVAR(2)
 Sof(C93)=Sof(C92)=Sof(C91)=Sof(C90)=Sof(C89)=FVAR(2)
 Sof(F9)=1-FVAR(3)
 Sof(F5)=FVAR(3)
 Sof(H87)=Sof(H86)=Sof(H93)=Sof(H92)=Sof(H89)=1-FVAR(4)
 Sof(H84)=Sof(H83)=Sof(H88)=Sof(H91)=Sof(H90)=FVAR(4)
 Sof(H66)=Sof(H65)=Sof(H64)=Sof(H62)=Sof(H61)=1-FVAR(5)
 Sof(H68)=Sof(H69)=Sof(H70)=Sof(H67)=Sof(H63)=FVAR(5)
 Sof(C56)=Sof(H56)=Sof(C55)=Sof(H55)=Sof(C58)=Sof(H58)=Sof(C57)=Sof(H57)=
 Sof(C59)=Sof(H59)=1-FVAR(6)
 Sof(C54)=Sof(H54)=Sof(C53)=Sof(H53)=Sof(C52)=Sof(H52)=Sof(C51)=Sof(H51)=
 Sof(C50)=Sof(H50)=FVAR(6)
 Sof(C100)=Sof(H100)=Sof(C104)=Sof(H104)=Sof(C96)=Sof(H96)=Sof(C95)=Sof(H95)=
 Sof(C97)=Sof(H97)=1-FVAR(7)
 Sof(C103)=Sof(H103)=Sof(C2)=Sof(H2A)=Sof(C102)=Sof(H102)=Sof(C99)=Sof(H99)=
 Sof(C98)=Sof(H98)=FVAR(7)
 Fixed Sof: H27(0.75) H39(0.5) H120(0.5)
 Fixed Uiso: HA(0.001)
 Fixed X: HA(0.65785)
 Fixed Y: HA(0.10708)
 Fixed Z: HA(0.376429)
5.a Aromatic/amide H refined with riding coordinates:
 N3(H3A), N5(H5), N6(H6), N2(H2), N4(H4), N1(H1A), C10(H10), C11(H11),
 C12(H12), C8(H8), C9(H9), C157(H157), C156(H156), C155(H155), C154(H154),
 C158(H158), C137(H137), C138(H138), C139(H139), C140(H140), C136(H136),
 C162(H162), C163(H163), C164(H164), C160(H160), C161(H161), C17(H17), C16(H16),
  C15(H15), C14(H14), C18(H18), C6(H6A), C1(H1), C0AA(H0AA), C3(H3), C5(H5A),
 C28(H28), C29(H29), C30(H30), C26(H26), C27(H27), C46(H46), C45(H45), C44(H44),
  C48(H48), C47(H47), C127(H127), C126(H126), C125(H125), C124(H124),
 C128(H128), C36(H36), C35(H35), C34(H34), C33(H33), C32(H32), C132(H132),
 C131(H131), C130(H130), C134(H134), C133(H133), C106(H106), C110(H110),
 C109(H109), C108(H108), C107(H107), C150(H150), C149(H149), C148(H148),
 C152(H152), C151(H151), C39(H39), C40(H40), C41(H41), C42(H42), C38(H38),
 C22(H22), C21(H21), C20(H20), C24(H24), C23(H23), C144(H144), C145(H145),
 C146(H146), C142(H142), C143(H143), C74(H74), C75(H75), C76(H76), C72(H72),
 C73(H73), C112(H112), C116(H116), C115(H115), C114(H114), C113(H113), C81(H81),
  C80(H80), C79(H79), C78(H78), C82(H82), C100(H100), C104(H104), C103(H103),
 C2(H2A), C102(H102), C119(H119), C118(H118), C122(H122), C121(H121),
 C120(H120), C68(H68), C69(H69), C70(H70), C66(H66), C67(H67), C54(H54),
 C53(H53), C52(H52), C51(H51), C50(H50), C99(H99), C98(H98), C96(H96), C95(H95),
  C97(H97), C56(H56), C55(H55), C58(H58), C57(H57), C59(H59), C65(H65),
 C64(H64), C63(H63), C62(H62), C61(H61), C84(H84), C83(H83), C88(H88), C87(H87),
  C86(H86), C93(H93), C92(H92), C91(H91), C90(H90), C89(H89)
5.b Fitted hexagon refined as free rotating group:
 C10(C11,C12,C7,C8,C9), C157(C156,C155,C154,C153,C158), C137(C138,C139,C140,
 C135,C136), C162(C163,C164,C159,C160,C161), C17(C16,C15,C14,C13,C18), C6(C1,
 C0AA,C3,C4,C5), C28(C29,C30,C25,C26,C27), C46(C45,C44,C43,C48,C47), C127(C126,
 C125,C124,C123,C128), C31(C36,C35,C34,C33,C32), C132(C131,C130,C129,C134,C133),
  C106(C105,C110,C109,C108,C107), C150(C149,C148,C147,C152,C151), C39(C40,C41,
 C42,C37,C38), C22(C21,C20,C19,C24,C23), C144(C145,C146,C141,C142,C143),
 C74(C75,C76,C71,C72,C73), C112(C111,C116,C115,C114,C113), C81(C80,C79,C78,C77,
 C82), C100(C94,C104,C103,C2,C102), C119(C118,C117,C122,C121,C120), C68(C69,C70,
 C4CA,C66,C67), C56(C55,C49,C58,C57,C59), C60(C65,C64,C63,C62,C61), C85(C84,C83,
 C88,C87,C86)
;
_shelx_res_checksum              6309
_shelx_hkl_checksum              89182
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'