# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_gabianmoco1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H40 Ga Mo N2 O5'
_chemical_formula_weight         806.41

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'
Ga Ga 0.2307 1.6083 '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           Orthorhombic
_symmetry_space_group_name_H-M   Pbcn

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   17.1431(12)
_cell_length_b                   15.7892(11)
_cell_length_c                   14.4285(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3905.4(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9322
_cell_measurement_theta_min      3.05
_cell_measurement_theta_max      39.69

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1652
_exptl_absorpt_coefficient_mu    1.055
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4063
_exptl_absorpt_correction_T_max  0.7109
_exptl_absorpt_process_details   'SADABS 2012/1 (Bruker AXS Inc.)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine focuse sealed tube'
_diffrn_radiation_monochromator  ?
_diffrn_measurement_device_type  'Bruker D8 QUEST CMOS'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44584
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_av_sigmaI/netI    0.0125
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.94
_diffrn_reflns_theta_max         28.00
_reflns_number_total             4708
_reflns_number_gt                4037
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_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)+(0.0341P)²+1.9572P] 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         4708
_refine_ls_number_parameters     233
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0242
_refine_ls_wR_factor_ref         0.0672
_refine_ls_wR_factor_gt          0.0646
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.478
_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
Ga1 Ga 0.0000 0.215303(14) 0.2500 0.01595(5) Uani 1 2 d S . .
Mo1 Mo 0.0000 0.375869(11) 0.2500 0.02168(5) Uani 1 2 d S . .
O1 O -0.17698(9) 0.37085(10) 0.18344(14) 0.0561(4) Uani 1 1 d U . .
O2 O 0.0000 0.57465(15) 0.2500 0.0851(11) Uani 1 2 d SU . .
O3 O -0.05163(13) 0.37197(14) 0.46082(15) 0.0822(6) Uani 1 1 d U . .
N1 N -0.07237(7) 0.12182(7) 0.21929(9) 0.0159(2) Uani 1 1 d . . .
C1 C -0.03898(8) 0.04660(9) 0.23276(9) 0.0153(3) Uani 1 1 d . . .
C2 C -0.06423(8) -0.04113(9) 0.21981(10) 0.0151(3) Uani 1 1 d . . .
C3 C -0.13002(8) -0.08139(9) 0.18737(10) 0.0186(3) Uani 1 1 d . . .
H3A H -0.1738 -0.0498 0.1666 0.022 Uiso 1 1 calc R . .
C4 C -0.13074(9) -0.17120(10) 0.18574(11) 0.0207(3) Uani 1 1 d . . .
H4A H -0.1758 -0.1994 0.1631 0.025 Uiso 1 1 calc R . .
C5 C -0.06841(9) -0.21924(9) 0.21586(11) 0.0195(3) Uani 1 1 d . . .
H5A H -0.0712 -0.2793 0.2138 0.023 Uiso 1 1 calc R . .
C6 C 0.0000 -0.17898(13) 0.2500 0.0158(4) Uani 1 2 d S . .
C7 C 0.0000 -0.09084(13) 0.2500 0.0151(4) Uani 1 2 d S . .
C8 C -0.15134(8) 0.12628(8) 0.18718(10) 0.0171(3) Uani 1 1 d . . .
C9 C -0.21225(9) 0.10419(9) 0.24789(11) 0.0192(3) Uani 1 1 d . . .
C10 C -0.28752(9) 0.10347(10) 0.21180(13) 0.0256(3) Uani 1 1 d . . .
H10A H -0.3300 0.0881 0.2507 0.031 Uiso 1 1 calc R . .
C11 C -0.30163(10) 0.12471(10) 0.12036(13) 0.0295(4) Uani 1 1 d . . .
H11A H -0.3533 0.1220 0.0966 0.035 Uiso 1 1 calc R . .
C12 C -0.24133(10) 0.14984(10) 0.06327(12) 0.0268(4) Uani 1 1 d . . .
H12A H -0.2522 0.1660 0.0012 0.032 Uiso 1 1 calc R . .
C13 C -0.16443(9) 0.15182(9) 0.09555(11) 0.0204(3) Uani 1 1 d . . .
C14 C -0.19574(9) 0.08376(10) 0.34907(11) 0.0240(3) Uani 1 1 d . . .
H14A H -0.1478 0.0477 0.3509 0.029 Uiso 1 1 calc R . .
C15 C -0.17783(11) 0.16495(12) 0.40314(12) 0.0338(4) Uani 1 1 d . . .
H15A H -0.1333 0.1939 0.3747 0.051 Uiso 1 1 calc R . .
H15B H -0.1653 0.1506 0.4675 0.051 Uiso 1 1 calc R . .
H15C H -0.2235 0.2023 0.4018 0.051 Uiso 1 1 calc R . .
C16 C -0.26108(11) 0.03433(13) 0.39670(14) 0.0378(5) Uani 1 1 d . . .
H16A H -0.2716 -0.0178 0.3620 0.057 Uiso 1 1 calc R . .
H16B H -0.3084 0.0691 0.3986 0.057 Uiso 1 1 calc R . .
H16C H -0.2452 0.0200 0.4600 0.057 Uiso 1 1 calc R . .
C17 C -0.09668(10) 0.17611(10) 0.03333(11) 0.0247(3) Uani 1 1 d . . .
H17A H -0.0557 0.2015 0.0740 0.030 Uiso 1 1 calc R . .
C18 C -0.06062(12) 0.09784(12) -0.01221(13) 0.0352(4) Uani 1 1 d . . .
H18A H -0.0457 0.0570 0.0358 0.053 Uiso 1 1 calc R . .
H18B H -0.0143 0.1146 -0.0475 0.053 Uiso 1 1 calc R . .
H18C H -0.0987 0.0718 -0.0541 0.053 Uiso 1 1 calc R . .
C19 C -0.11746(12) 0.24249(13) -0.03939(13) 0.0385(5) Uani 1 1 d . . .
H19A H -0.1434 0.2905 -0.0094 0.058 Uiso 1 1 calc R . .
H19B H -0.1525 0.2175 -0.0855 0.058 Uiso 1 1 calc R . .
H19C H -0.0698 0.2622 -0.0700 0.058 Uiso 1 1 calc R . .
C20 C -0.11371(10) 0.37226(11) 0.20807(17) 0.0365(5) Uani 1 1 d . . .
C21 C 0.0000 0.50249(19) 0.2500 0.0491(9) Uani 1 2 d SU . .
C22 C -0.03339(13) 0.37351(14) 0.38509(17) 0.0470(5) 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
Ga1 N1 1.9785(12) . ?
Ga1 N1 1.9785(12) 3 ?
Ga1 Mo1 2.5352(3) . ?
Mo1 C21 1.999(3) . ?
Mo1 C22 2.032(2) 3 ?
Mo1 C22 2.032(2) . ?
Mo1 C20 2.0418(19) . ?
Mo1 C20 2.0418(19) 3 ?
O1 C20 1.142(2) . ?
O2 C21 1.139(4) . ?
O3 C22 1.137(3) . ?
N1 C1 1.3326(18) . ?
N1 C8 1.4325(18) . ?
C1 C1 1.426(3) 3 ?
C1 C2 1.4633(19) . ?
C2 C3 1.377(2) . ?
C2 C7 1.4206(17) . ?
C3 C4 1.418(2) . ?
C4 C5 1.381(2) . ?
C5 C6 1.4219(18) . ?
C6 C7 1.392(3) . ?
C6 C5 1.4219(18) 3 ?
C7 C2 1.4206(18) 3 ?
C8 C13 1.400(2) . ?
C8 C9 1.407(2) . ?
C9 C10 1.392(2) . ?
C9 C14 1.522(2) . ?
C10 C11 1.383(3) . ?
C11 C12 1.380(3) . ?
C12 C13 1.399(2) . ?
C13 C17 1.517(2) . ?
C14 C16 1.529(2) . ?
C14 C15 1.532(2) . ?
C17 C19 1.525(2) . ?
C17 C18 1.530(2) . ?

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
N1 Ga1 N1 83.50(7) . 3 ?
N1 Ga1 Mo1 138.25(3) . . ?
N1 Ga1 Mo1 138.25(3) 3 . ?
C21 Mo1 C22 91.05(6) . 3 ?
C21 Mo1 C22 91.05(6) . . ?
C22 Mo1 C22 177.90(12) 3 . ?
C21 Mo1 C20 91.60(5) . . ?
C22 Mo1 C20 89.09(10) 3 . ?
C22 Mo1 C20 90.85(10) . . ?
C21 Mo1 C20 91.60(5) . 3 ?
C22 Mo1 C20 90.85(10) 3 3 ?
C22 Mo1 C20 89.09(10) . 3 ?
C20 Mo1 C20 176.80(10) . 3 ?
C21 Mo1 Ga1 180.0 . . ?
C22 Mo1 Ga1 88.95(6) 3 . ?
C22 Mo1 Ga1 88.95(6) . . ?
C20 Mo1 Ga1 88.40(5) . . ?
C20 Mo1 Ga1 88.40(5) 3 . ?
C1 N1 C8 119.79(12) . . ?
C1 N1 Ga1 111.28(10) . . ?
C8 N1 Ga1 128.93(9) . . ?
N1 C1 C1 116.96(8) . 3 ?
N1 C1 C2 134.27(13) . . ?
C1 C1 C2 108.77(8) 3 . ?
C3 C2 C7 118.96(13) . . ?
C3 C2 C1 136.28(13) . . ?
C7 C2 C1 104.75(12) . . ?
C2 C3 C4 118.32(13) . . ?
C5 C4 C3 122.50(14) . . ?
C4 C5 C6 120.12(14) . . ?
C7 C6 C5 116.55(10) . . ?
C7 C6 C5 116.55(10) . 3 ?
C5 C6 C5 126.90(19) . 3 ?
C6 C7 C2 123.54(9) . 3 ?
C6 C7 C2 123.54(9) . . ?
C2 C7 C2 112.93(18) 3 . ?
C13 C8 C9 122.70(14) . . ?
C13 C8 N1 118.10(13) . . ?
C9 C8 N1 119.20(13) . . ?
C10 C9 C8 117.21(15) . . ?
C10 C9 C14 121.99(15) . . ?
C8 C9 C14 120.78(14) . . ?
C11 C10 C9 121.16(16) . . ?
C12 C11 C10 120.54(15) . . ?
C11 C12 C13 120.92(16) . . ?
C12 C13 C8 117.33(14) . . ?
C12 C13 C17 122.02(14) . . ?
C8 C13 C17 120.57(13) . . ?
C9 C14 C16 113.78(14) . . ?
C9 C14 C15 110.40(14) . . ?
C16 C14 C15 110.19(14) . . ?
C13 C17 C19 113.70(14) . . ?
C13 C17 C18 111.06(14) . . ?
C19 C17 C18 110.73(14) . . ?
O1 C20 Mo1 179.0(2) . . ?
O2 C21 Mo1 180.0 . . ?
O3 C22 Mo1 179.6(3) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        28.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.757
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.053
_database_code_depnum_ccdc_archive 'CCDC 1004674'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_gabianmocpco

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H45 Ga Mo N2 O3'
_chemical_formula_weight         815.48

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'
Ga Ga 0.2307 1.6083 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.82154(13)
_cell_length_b                   38.0697(5)
_cell_length_c                   11.69917(16)
_cell_angle_alpha                90
_cell_angle_beta                 97.2432(13)
_cell_angle_gamma                90
_cell_volume                     3897.62(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    23311
_cell_measurement_theta_min      3.1267
_cell_measurement_theta_max      32.3423

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_F_000             1680
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.054
_shelx_estimated_absorpt_T_min   0.678
_shelx_estimated_absorpt_T_max   0.858
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.92352
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
SCALE3 ABSPACK, CrysAlisPro, Agilent Technologies (2012) 
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            88721
_diffrn_reflns_av_unetI/netI     0.0722
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -57
_diffrn_reflns_limit_k_max       56
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.133
_diffrn_reflns_theta_max         32.414
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             25974
_reflns_number_gt                21017
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.932
_reflns_Friedel_fraction_max     0.906
_reflns_Friedel_fraction_full    0.997

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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.
;

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0335P)²+1.7939P] 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_abs_structure_details 
;
 Flack x determined using 8521 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.009(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         25974
_refine_ls_number_parameters     1120
_refine_ls_number_restraints     317
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0499
_refine_ls_wR_factor_ref         0.0937
_refine_ls_wR_factor_gt          0.0872
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.001
_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_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
Ga1A Ga 0.41930(4) 0.08779(2) 0.39656(3) 0.01637(7) Uani 1 1 d . . . . .
Mo1A Mo 0.48754(3) 0.08287(2) 0.19079(2) 0.02151(6) Uani 1 1 d . . . . .
N1A N 0.4057(3) 0.12621(6) 0.4953(2) 0.0167(5) Uani 1 1 d . . . . .
N2A N 0.3209(3) 0.05919(6) 0.4961(2) 0.0174(6) Uani 1 1 d . . . . .
O1A O 0.1376(3) 0.09874(6) 0.1831(2) 0.0305(6) Uani 1 1 d . . . . .
O2A O 0.5596(3) 0.01152(6) 0.3200(2) 0.0340(7) Uani 1 1 d . . . . .
O3A O 0.3596(3) 0.02404(8) 0.0157(2) 0.0474(8) Uani 1 1 d . . . . .
C1A C 0.3353(3) 0.11473(8) 0.5879(3) 0.0175(6) Uani 1 1 d . . . . .
C2A C 0.2888(3) 0.07998(8) 0.5875(2) 0.0182(6) Uani 1 1 d . . . . .
C3A C 0.2089(3) 0.07344(8) 0.6885(3) 0.0198(7) Uani 1 1 d . . . . .
C4A C 0.2166(3) 0.10595(8) 0.7496(3) 0.0188(7) Uani 1 1 d . . . . .
C5A C 0.2919(3) 0.13218(8) 0.6920(3) 0.0201(7) Uani 1 1 d . . . . .
C6A C 0.3066(4) 0.16519(9) 0.7401(3) 0.0271(8) Uani 1 1 d . . . . .
H6AA H 0.3568 0.1835 0.7045 0.033 Uiso 1 1 calc R U . . .
C7A C 0.2438(4) 0.17111(10) 0.8458(3) 0.0354(9) Uani 1 1 d . . . . .
H7AA H 0.2540 0.1939 0.8793 0.042 Uiso 1 1 calc R U . . .
C8A C 0.1708(4) 0.14610(10) 0.9002(3) 0.0306(9) Uani 1 1 d . . . . .
H8AA H 0.1320 0.1513 0.9704 0.037 Uiso 1 1 calc R U . . .
C9A C 0.1526(4) 0.11166(9) 0.8511(3) 0.0245(8) Uani 1 1 d . . . . .
C10A C 0.0728(4) 0.08246(11) 0.8931(3) 0.0324(8) Uani 1 1 d . . . . .
H10A H 0.0271 0.0847 0.9621 0.039 Uiso 1 1 calc R U . . .
C11A C 0.0628(4) 0.05174(11) 0.8340(3) 0.0356(9) Uani 1 1 d . . . . .
H11A H 0.0071 0.0330 0.8626 0.043 Uiso 1 1 calc R U . . .
C12A C 0.1315(4) 0.04582(9) 0.7309(3) 0.0279(8) Uani 1 1 d . . . . .
H12A H 0.1239 0.0237 0.6931 0.033 Uiso 1 1 calc R U . . .
C13A C 0.4756(4) 0.15994(8) 0.4965(3) 0.0245(8) Uani 1 1 d . . . . .
C14A C 0.6177(5) 0.16488(11) 0.5645(4) 0.0474(10) Uani 1 1 d . U . . .
C15A C 0.6783(6) 0.19986(15) 0.5591(5) 0.0801(16) Uani 1 1 d . U . . .
H15A H 0.7728 0.2057 0.6033 0.096 Uiso 1 1 calc R U . . .
C16A C 0.6013(7) 0.22452(15) 0.4912(5) 0.0815(16) Uani 1 1 d . U . . .
H16A H 0.6462 0.2471 0.4891 0.098 Uiso 1 1 calc R U . . .
C17A C 0.4686(7) 0.21941(12) 0.4280(4) 0.0639(14) Uani 1 1 d . U . . .
H17A H 0.4203 0.2380 0.3829 0.077 Uiso 1 1 calc R U . . .
C18A C 0.4005(4) 0.18649(9) 0.4282(3) 0.0507(13) Uani 1 1 d D . . . .
C19A C 0.6966(5) 0.13612(16) 0.6364(4) 0.0632(16) Uani 1 1 d . . . . .
H19A H 0.6207 0.1167 0.6387 0.076 Uiso 1 1 calc R U . . .
C20A C 0.7516(8) 0.1460(2) 0.7609(5) 0.096(2) Uani 1 1 d . U . . .
H20A H 0.6653 0.1547 0.7979 0.144 Uiso 1 1 calc R U . . .
H20B H 0.8296 0.1644 0.7625 0.144 Uiso 1 1 calc R U . . .
H20C H 0.7955 0.1253 0.8024 0.144 Uiso 1 1 calc R U . . .
C21A C 0.8304(6) 0.1212(2) 0.5779(5) 0.098(2) Uani 1 1 d . . . . .
H21A H 0.7920 0.1131 0.5001 0.146 Uiso 1 1 calc R U . . .
H21B H 0.8768 0.1014 0.6233 0.146 Uiso 1 1 calc R U . . .
H21C H 0.9071 0.1395 0.5733 0.146 Uiso 1 1 calc R U . . .
C22A C 0.2325(5) 0.1810(2) 0.3741(4) 0.047(2) Uani 0.473(6) 1 d D U P A 1
H22A H 0.2174 0.1552 0.3826 0.057 Uiso 0.473(6) 1 calc R U P A 1
C23A C 0.1018(7) 0.1968(2) 0.4324(7) 0.060(3) Uani 0.473(6) 1 d D U P A 1
H23A H 0.1195 0.1921 0.5154 0.090 Uiso 0.473(6) 1 calc R U P A 1
H23B H 0.0047 0.1862 0.3997 0.090 Uiso 0.473(6) 1 calc R U P A 1
H23C H 0.0978 0.2223 0.4195 0.090 Uiso 0.473(6) 1 calc R U P A 1
C24A C 0.1765(11) 0.1875(3) 0.2463(4) 0.058(3) Uani 0.473(6) 1 d D U P A 1
H24A H 0.0668 0.1826 0.2313 0.087 Uiso 0.473(6) 1 calc R U P A 1
H24B H 0.2316 0.1720 0.1989 0.087 Uiso 0.473(6) 1 calc R U P A 1
H24C H 0.1954 0.2120 0.2271 0.087 Uiso 0.473(6) 1 calc R U P A 1
C22R C 0.2735(5) 0.17968(15) 0.3336(4) 0.045(2) Uani 0.527(6) 1 d D U P A 2
H22D H 0.2849 0.1561 0.2982 0.054 Uiso 0.527(6) 1 calc R U P A 2
C23R C 0.1388(6) 0.1802(2) 0.4028(6) 0.060(3) Uani 0.527(6) 1 d D U P A 2
H23J H 0.1517 0.1616 0.4613 0.089 Uiso 0.527(6) 1 calc R U P A 2
H23K H 0.0440 0.1762 0.3511 0.089 Uiso 0.527(6) 1 calc R U P A 2
H23L H 0.1338 0.2031 0.4405 0.089 Uiso 0.527(6) 1 calc R U P A 2
C24R C 0.2707(10) 0.20865(15) 0.2435(5) 0.053(2) Uani 0.527(6) 1 d D U P A 2
H24J H 0.3602 0.2064 0.2023 0.079 Uiso 0.527(6) 1 calc R U P A 2
H24K H 0.2725 0.2316 0.2816 0.079 Uiso 0.527(6) 1 calc R U P A 2
H24L H 0.1774 0.2066 0.1887 0.079 Uiso 0.527(6) 1 calc R U P A 2
C25A C 0.3166(4) 0.02165(7) 0.5055(3) 0.0186(7) Uani 1 1 d . . . . .
C26A C 0.4241(4) 0.00466(8) 0.5872(3) 0.0238(7) Uani 1 1 d . . . . .
C27A C 0.4147(5) -0.03193(9) 0.5959(3) 0.0339(9) Uani 1 1 d . . . . .
H27A H 0.4844 -0.0439 0.6509 0.041 Uiso 1 1 calc R U . . .
C28A C 0.3066(5) -0.05089(9) 0.5263(3) 0.0381(10) Uani 1 1 d . . . . .
H28A H 0.3023 -0.0757 0.5339 0.046 Uiso 1 1 calc R U . . .
C29A C 0.2032(4) -0.03377(9) 0.4445(3) 0.0295(8) Uani 1 1 d . . . . .
H29A H 0.1301 -0.0470 0.3958 0.035 Uiso 1 1 calc R U . . .
C30A C 0.2067(4) 0.00259(8) 0.4342(3) 0.0228(7) Uani 1 1 d . . . . .
C31A C 0.5523(3) 0.02437(9) 0.6591(2) 0.0328(9) Uani 1 1 d D . . . .
H31A H 0.5518 0.0493 0.6321 0.039 Uiso 0.606(6) 1 calc R U P B 1
H31B H 0.5128 0.0489 0.6645 0.039 Uiso 0.394(6) 1 calc R U P B 2
C32A C 0.5409(8) 0.02409(19) 0.7874(4) 0.0433(18) Uani 0.606(6) 1 d D U P B 1
H32A H 0.6289 0.0365 0.8284 0.065 Uiso 0.606(6) 1 calc R U P B 1
H32B H 0.5401 -0.0002 0.8147 0.065 Uiso 0.606(6) 1 calc R U P B 1
H32C H 0.4465 0.0359 0.8021 0.065 Uiso 0.606(6) 1 calc R U P B 1
C33A C 0.7023(6) 0.0069(2) 0.6345(7) 0.061(2) Uani 0.606(6) 1 d D U P B 1
H33A H 0.7894 0.0198 0.6743 0.091 Uiso 0.606(6) 1 calc R U P B 1
H33B H 0.7078 0.0071 0.5514 0.091 Uiso 0.606(6) 1 calc R U P B 1
H33C H 0.7052 -0.0174 0.6622 0.091 Uiso 0.606(6) 1 calc R U P B 1
C32R C 0.5891(12) 0.0122(3) 0.7848(4) 0.042(3) Uani 0.394(6) 1 d D U P B 2
H32G H 0.6531 0.0298 0.8288 0.064 Uiso 0.394(6) 1 calc R U P B 2
H32H H 0.6439 -0.0103 0.7871 0.064 Uiso 0.394(6) 1 calc R U P B 2
H32I H 0.4939 0.0092 0.8187 0.064 Uiso 0.394(6) 1 calc R U P B 2
C33R C 0.7001(6) 0.0284(3) 0.6070(6) 0.040(3) Uani 0.394(6) 1 d D U P B 2
H33G H 0.6777 0.0372 0.5279 0.060 Uiso 0.394(6) 1 calc R U P B 2
H33H H 0.7513 0.0056 0.6064 0.060 Uiso 0.394(6) 1 calc R U P B 2
H33I H 0.7669 0.0451 0.6530 0.060 Uiso 0.394(6) 1 calc R U P B 2
C34A C 0.0930(4) 0.02130(9) 0.3446(3) 0.0264(8) Uani 1 1 d . . . . .
H34A H 0.1205 0.0468 0.3449 0.032 Uiso 1 1 calc R U . . .
C35A C -0.0687(6) 0.01808(17) 0.3769(5) 0.0689(17) Uani 1 1 d . . . . .
H35A H -0.0740 0.0296 0.4511 0.103 Uiso 1 1 calc R U . . .
H35B H -0.0951 -0.0068 0.3828 0.103 Uiso 1 1 calc R U . . .
H35C H -0.1408 0.0293 0.3174 0.103 Uiso 1 1 calc R U . . .
C36A C 0.0990(5) 0.00698(11) 0.2233(3) 0.0428(11) Uani 1 1 d . . . . .
H36A H 0.0316 0.0209 0.1677 0.064 Uiso 1 1 calc R U . . .
H36B H 0.0653 -0.0176 0.2197 0.064 Uiso 1 1 calc R U . . .
H36C H 0.2040 0.0084 0.2045 0.064 Uiso 1 1 calc R U . . .
C37A C 0.6325(5) 0.13442(10) 0.2295(4) 0.0414(10) Uani 1 1 d . . . . .
H37A H 0.6348 0.1493 0.3003 0.050 Uiso 1 1 calc R U . . .
C38A C 0.5367(5) 0.13976(11) 0.1247(4) 0.0470(11) Uani 1 1 d . . . . .
H38A H 0.4597 0.1590 0.1088 0.056 Uiso 1 1 calc R U . . .
C39A C 0.5775(5) 0.11566(13) 0.0443(4) 0.0511(12) Uani 1 1 d . . . . .
H39A H 0.5351 0.1149 -0.0391 0.061 Uiso 1 1 calc R U . . .
C40A C 0.6993(5) 0.09456(12) 0.0974(4) 0.0515(12) Uani 1 1 d . . . . .
H40A H 0.7587 0.0769 0.0578 0.062 Uiso 1 1 calc R U . . .
C41A C 0.7353(5) 0.10659(12) 0.2133(4) 0.0491(12) Uani 1 1 d . . . . .
H41A H 0.8232 0.0986 0.2697 0.059 Uiso 1 1 calc R U . . .
C42A C 0.2670(4) 0.09228(8) 0.1901(3) 0.0226(7) Uani 1 1 d . . . . .
C43A C 0.5321(4) 0.03838(8) 0.2772(3) 0.0202(7) Uani 1 1 d . . . . .
C44A C 0.4031(4) 0.04619(10) 0.0775(3) 0.0328(9) Uani 1 1 d . . . . .
Ga1B Ga 0.76570(4) -0.13278(2) 0.02435(3) 0.01736(7) Uani 1 1 d . . . . .
Mo1B Mo 0.64307(4) -0.08283(2) 0.12512(2) 0.02674(7) Uani 1 1 d . . . . .
N1B N 0.8319(3) -0.17757(6) 0.07687(19) 0.0183(6) Uani 1 1 d D . . . .
N2B N 0.8597(3) -0.13945(6) -0.1088(2) 0.0176(6) Uani 1 1 d . . . . .
O1B O 0.9978(3) -0.08384(8) 0.1979(3) 0.0587(9) Uani 1 1 d . . . . .
O2B O 0.5841(3) -0.07064(7) -0.1421(2) 0.0389(7) Uani 1 1 d . . . . .
O3B O 0.7189(3) -0.00283(6) 0.0922(2) 0.0399(7) Uani 1 1 d . . . . .
C1B C 0.9074(3) -0.19289(8) -0.0069(3) 0.0180(7) Uani 1 1 d . . . . .
C2B C 0.9237(3) -0.17315(8) -0.1034(3) 0.0185(7) Uani 1 1 d . . . . .
C3B C 1.0105(4) -0.19293(9) -0.1809(3) 0.0234(7) Uani 1 1 d . . . . .
C4B C 1.0416(4) -0.22589(8) -0.1237(3) 0.0232(7) Uani 1 1 d . . . . .
C5B C 0.9814(3) -0.22730(8) -0.0171(3) 0.0194(7) Uani 1 1 d . . . . .
C6B C 1.0056(4) -0.25717(8) 0.0489(3) 0.0268(8) Uani 1 1 d . . . . .
H6BA H 0.9661 -0.2591 0.1205 0.032 Uiso 1 1 calc R U . . .
C7B C 1.0903(4) -0.28497(9) 0.0081(4) 0.0337(9) Uani 1 1 d . . . . .
H7BA H 1.1081 -0.3055 0.0539 0.040 Uiso 1 1 calc R U . . .
C8B C 1.1478(5) -0.28336(10) -0.0953(4) 0.0424(11) Uani 1 1 d . . . . .
H8BA H 1.2030 -0.3027 -0.1203 0.051 Uiso 1 1 calc R U . . .
C9B C 1.1252(4) -0.25297(9) -0.1646(3) 0.0343(9) Uani 1 1 d . . . . .
C10B C 1.1797(5) -0.24683(12) -0.2728(3) 0.0502(12) Uani 1 1 d . . . . .
H10B H 1.2362 -0.2645 -0.3061 0.060 Uiso 1 1 calc R U . . .
C11B C 1.1502(5) -0.21525(12) -0.3288(3) 0.0478(12) Uani 1 1 d . . . . .
H11B H 1.1878 -0.2116 -0.4004 0.057 Uiso 1 1 calc R U . . .
C12B C 1.0653(4) -0.18772(11) -0.2834(3) 0.0349(9) Uani 1 1 d . . . . .
H12B H 1.0473 -0.1662 -0.3240 0.042 Uiso 1 1 calc R U . . .
C13B C 0.7641(3) -0.20096(7) 0.1489(2) 0.0165(14) Uani 0.472(2) 1 d DG U P C 1
C14B C 0.6304(4) -0.21948(9) 0.1144(3) 0.0203(14) Uani 0.472(2) 1 d DG U P C 1
C15B C 0.5616(4) -0.23883(11) 0.1944(4) 0.0304(17) Uani 0.472(2) 1 d G U P C 1
H15B H 0.4702 -0.2515 0.1709 0.036 Uiso 0.472(2) 1 calc R U P C 1
C16B C 0.6265(6) -0.23966(12) 0.3090(3) 0.0334(18) Uani 0.472(2) 1 d G U P C 1
H16B H 0.5795 -0.2529 0.3637 0.040 Uiso 0.472(2) 1 calc R U P C 1
C17B C 0.7603(5) -0.22114(13) 0.3435(2) 0.039(2) Uani 0.472(2) 1 d G U P C 1
H17B H 0.8047 -0.2217 0.4218 0.046 Uiso 0.472(2) 1 calc R U P C 1
C18B C 0.8291(4) -0.20179(10) 0.2634(2) 0.0286(17) Uani 0.472(2) 1 d DG U P C 1
C19B C 0.5554(5) -0.21958(11) -0.0099(4) 0.0228(15) Uani 0.472(2) 1 d D U P C 1
H19B H 0.6244 -0.2062 -0.0558 0.027 Uiso 0.472(2) 1 calc R U P C 1
C20B C 0.4015(6) -0.20063(18) -0.0245(9) 0.043(2) Uani 0.472(2) 1 d D U P C 1
H20D H 0.4179 -0.1754 -0.0117 0.064 Uiso 0.472(2) 1 calc R U P C 1
H20E H 0.3378 -0.2098 0.0315 0.064 Uiso 0.472(2) 1 calc R U P C 1
H20F H 0.3500 -0.2045 -0.1027 0.064 Uiso 0.472(2) 1 calc R U P C 1
C21B C 0.5372(10) -0.25648(13) -0.0627(7) 0.037(2) Uani 0.472(2) 1 d D U P C 1
H21D H 0.6372 -0.2680 -0.0563 0.056 Uiso 0.472(2) 1 calc R U P C 1
H21E H 0.4950 -0.2547 -0.1440 0.056 Uiso 0.472(2) 1 calc R U P C 1
H21F H 0.4679 -0.2703 -0.0213 0.056 Uiso 0.472(2) 1 calc R U P C 1
C22B C 0.9828(5) -0.18509(13) 0.3012(5) 0.038(2) Uani 0.472(2) 1 d D U P C 1
H22B H 1.0103 -0.1719 0.2327 0.046 Uiso 0.472(2) 1 calc R U P C 1
C23B C 1.1127(8) -0.21147(18) 0.3334(8) 0.055(3) Uani 0.472(2) 1 d D U P C 1
H23D H 1.1062 -0.2303 0.2759 0.082 Uiso 0.472(2) 1 calc R U P C 1
H23E H 1.1036 -0.2215 0.4094 0.082 Uiso 0.472(2) 1 calc R U P C 1
H23F H 1.2113 -0.1995 0.3355 0.082 Uiso 0.472(2) 1 calc R U P C 1
C24B C 0.9856(14) -0.15801(18) 0.3985(5) 0.060(3) Uani 0.472(2) 1 d D U P C 1
H24D H 0.9328 -0.1366 0.3688 0.090 Uiso 0.472(2) 1 calc R U P C 1
H24E H 1.0917 -0.1524 0.4280 0.090 Uiso 0.472(2) 1 calc R U P C 1
H24F H 0.9339 -0.1677 0.4609 0.090 Uiso 0.472(2) 1 calc R U P C 1
C13Q C 0.8038(3) -0.19582(7) 0.1808(2) 0.0180(13) Uani 0.528(2) 1 d DG U P C 2
C14Q C 0.6688(3) -0.21490(10) 0.1759(3) 0.0284(15) Uani 0.528(2) 1 d DG U P C 2
C15Q C 0.6390(5) -0.23492(12) 0.2699(4) 0.0392(18) Uani 0.528(2) 1 d G U P C 2
H15C H 0.5467 -0.2480 0.2665 0.047 Uiso 0.528(2) 1 calc R U P C 2
C16Q C 0.7442(6) -0.23585(12) 0.3689(3) 0.051(2) Uani 0.528(2) 1 d G U P C 2
H16C H 0.7239 -0.2495 0.4331 0.061 Uiso 0.528(2) 1 calc R U P C 2
C17Q C 0.8792(5) -0.21677(13) 0.3738(3) 0.047(2) Uani 0.528(2) 1 d G U P C 2
H17C H 0.9512 -0.2174 0.4414 0.056 Uiso 0.528(2) 1 calc R U P C 2
C18Q C 0.9090(3) -0.19675(10) 0.2798(3) 0.0270(15) Uani 0.528(2) 1 d DG U P C 2
C19Q C 0.5464(5) -0.21425(13) 0.0732(4) 0.0332(16) Uani 0.528(2) 1 d D U P C 2
H19C H 0.5603 -0.1919 0.0310 0.040 Uiso 0.528(2) 1 calc R U P C 2
C20Q C 0.3831(6) -0.2138(3) 0.1051(8) 0.067(3) Uani 0.528(2) 1 d D U P C 2
H20G H 0.3745 -0.1955 0.1629 0.101 Uiso 0.528(2) 1 calc R U P C 2
H20H H 0.3594 -0.2367 0.1367 0.101 Uiso 0.528(2) 1 calc R U P C 2
H20I H 0.3111 -0.2088 0.0362 0.101 Uiso 0.528(2) 1 calc R U P C 2
C21Q C 0.5646(9) -0.24426(16) -0.0110(5) 0.053(2) Uani 0.528(2) 1 d D U P C 2
H21G H 0.6648 -0.2425 -0.0385 0.080 Uiso 0.528(2) 1 calc R U P C 2
H21H H 0.4841 -0.2426 -0.0766 0.080 Uiso 0.528(2) 1 calc R U P C 2
H21I H 0.5566 -0.2668 0.0282 0.080 Uiso 0.528(2) 1 calc R U P C 2
C22Q C 1.0574(4) -0.17605(12) 0.2886(4) 0.0329(16) Uani 0.528(2) 1 d D U P C 2
H22C H 1.0548 -0.1624 0.2153 0.039 Uiso 0.528(2) 1 calc R U P C 2
C23Q C 1.2003(6) -0.19901(19) 0.2974(8) 0.055(3) Uani 0.528(2) 1 d D U P C 2
H23G H 1.1889 -0.2165 0.2356 0.083 Uiso 0.528(2) 1 calc R U P C 2
H23H H 1.2140 -0.2109 0.3722 0.083 Uiso 0.528(2) 1 calc R U P C 2
H23I H 1.2897 -0.1843 0.2900 0.083 Uiso 0.528(2) 1 calc R U P C 2
C24Q C 1.0775(11) -0.14921(17) 0.3869(5) 0.054(3) Uani 0.528(2) 1 d D U P C 2
H24G H 0.9928 -0.1324 0.3769 0.081 Uiso 0.528(2) 1 calc R U P C 2
H24H H 1.1744 -0.1367 0.3858 0.081 Uiso 0.528(2) 1 calc R U P C 2
H24I H 1.0780 -0.1614 0.4607 0.081 Uiso 0.528(2) 1 calc R U P C 2
C25B C 0.8483(4) -0.12003(8) -0.2145(3) 0.0191(7) Uani 1 1 d . . . . .
C26B C 0.9473(4) -0.09174(8) -0.2251(3) 0.0264(8) Uani 1 1 d . . . . .
C27B C 0.9365(5) -0.07371(10) -0.3292(3) 0.0450(11) Uani 1 1 d . . . . .
H27B H 1.0070 -0.0554 -0.3390 0.054 Uiso 1 1 calc R U . . .
C28B C 0.8249(6) -0.08202(13) -0.4182(4) 0.0667(15) Uani 1 1 d . . . . .
H28B H 0.8181 -0.0693 -0.4884 0.080 Uiso 1 1 calc R U . . .
C29B C 0.7226(6) -0.10891(11) -0.4056(3) 0.0520(13) Uani 1 1 d . . . . .
H29B H 0.6443 -0.1140 -0.4667 0.062 Uiso 1 1 calc R U . . .
C30B C 1.0642(3) -0.08040(10) -0.1255(3) 0.0360(9) Uani 1 1 d D U . . .
H30A H 1.0374 -0.0950 -0.0600 0.043 Uiso 1 1 calc R U . D 1
C31B C 0.7330(4) -0.12863(10) -0.3044(3) 0.0334(9) Uani 1 1 d . . . . .
C32B C 1.2179(6) -0.0954(3) -0.1481(9) 0.085(4) Uani 0.540(10) 1 d D U P E 1
H32D H 1.2091 -0.1209 -0.1581 0.128 Uiso 0.540(10) 1 calc R U P E 1
H32E H 1.2951 -0.0901 -0.0826 0.128 Uiso 0.540(10) 1 calc R U P E 1
H32F H 1.2482 -0.0848 -0.2181 0.128 Uiso 0.540(10) 1 calc R U P E 1
C32Q C 1.2216(6) -0.0712(3) -0.1587(8) 0.064(3) Uani 0.460(10) 1 d D U P E 2
H32J H 1.2125 -0.0510 -0.2111 0.096 Uiso 0.460(10) 1 calc R U P E 2
H32K H 1.2622 -0.0914 -0.1971 0.096 Uiso 0.460(10) 1 calc R U P E 2
H32L H 1.2909 -0.0653 -0.0891 0.096 Uiso 0.460(10) 1 calc R U P E 2
C33B C 1.0370(8) -0.04360(16) -0.0868(6) 0.094(2) Uani 1 1 d . U . . .
H33D H 1.1192 -0.0367 -0.0267 0.142 Uiso 1 1 calc R U . . .
H33E H 0.9388 -0.0425 -0.0560 0.142 Uiso 1 1 calc R U . . .
H33F H 1.0351 -0.0275 -0.1524 0.142 Uiso 1 1 calc R U . . .
C34B C 0.6176(3) -0.15733(9) -0.2942(3) 0.0574(13) Uani 1 1 d D . . . .
H34B H 0.6444 -0.1690 -0.2178 0.069 Uiso 0.5 1 calc R U P F 1
H34C H 0.6109 -0.1595 -0.2098 0.069 Uiso 0.25 1 calc R U P G 2
H34D H 0.6778 -0.1753 -0.2452 0.069 Uiso 0.25 1 calc R U P H 3
C35B C 0.6178(13) -0.18536(16) -0.3874(6) 0.067(3) Uani 0.5 1 d D U P I 1
H35D H 0.5542 -0.2052 -0.3694 0.100 Uiso 0.5 1 calc R U P I 1
H35E H 0.7226 -0.1935 -0.3905 0.100 Uiso 0.5 1 calc R U P I 1
H35F H 0.5767 -0.1754 -0.4622 0.100 Uiso 0.5 1 calc R U P I 1
C36B C 0.4536(6) -0.1442(3) -0.3006(11) 0.097(4) Uani 0.5 1 d D U P I 1
H36D H 0.3927 -0.1611 -0.2628 0.146 Uiso 0.5 1 calc R U P I 1
H36E H 0.4103 -0.1416 -0.3815 0.146 Uiso 0.5 1 calc R U P I 1
H36F H 0.4524 -0.1214 -0.2616 0.146 Uiso 0.5 1 calc R U P I 1
C35S C 0.6422(15) -0.19425(15) -0.3347(9) 0.032(3) Uani 0.25 1 d D U P I 2
H35G H 0.7371 -0.2036 -0.2934 0.047 Uiso 0.25 1 calc R U P I 2
H35H H 0.6494 -0.1940 -0.4176 0.047 Uiso 0.25 1 calc R U P I 2
H35I H 0.5562 -0.2091 -0.3194 0.047 Uiso 0.25 1 calc R U P I 2
C36S C 0.4629(7) -0.1412(2) -0.3462(9) 0.0197(19) Uani 0.25 1 d D U P I 2
H36G H 0.4447 -0.1194 -0.3052 0.030 Uiso 0.25 1 calc R U P I 2
H36H H 0.3803 -0.1579 -0.3384 0.030 Uiso 0.25 1 calc R U P I 2
H36I H 0.4658 -0.1360 -0.4280 0.030 Uiso 0.25 1 calc R U P I 2
C35Q C 0.5774(17) -0.1767(2) -0.4100(5) 0.030(3) Uani 0.25 1 d D U P I 3
H35J H 0.6716 -0.1825 -0.4421 0.044 Uiso 0.25 1 calc R U P I 3
H35K H 0.5135 -0.1615 -0.4639 0.044 Uiso 0.25 1 calc R U P I 3
H35L H 0.5216 -0.1983 -0.3974 0.044 Uiso 0.25 1 calc R U P I 3
C36Q C 0.4813(7) -0.1511(3) -0.2308(7) 0.0197(19) Uani 0.25 1 d D U P I 3
H36J H 0.5160 -0.1419 -0.1536 0.030 Uiso 0.25 1 calc R U P I 3
H36K H 0.4265 -0.1732 -0.2242 0.030 Uiso 0.25 1 calc R U P I 3
H36L H 0.4128 -0.1340 -0.2734 0.030 Uiso 0.25 1 calc R U P I 3
C37B C 0.5126(7) -0.12821(15) 0.2043(5) 0.0812(16) Uani 1 1 d . . . . .
H37B H 0.5228 -0.1538 0.1870 0.097 Uiso 1 1 calc R U . . .
C38B C 0.5944(7) -0.11063(13) 0.2929(4) 0.0773(15) Uani 1 1 d . . . . .
H38B H 0.6744 -0.1216 0.3500 0.093 Uiso 1 1 calc R U . . .
C39B C 0.5438(6) -0.07650(13) 0.2986(4) 0.0646(14) Uani 1 1 d . . . . .
H39B H 0.5772 -0.0591 0.3606 0.077 Uiso 1 1 calc R U . . .
C40B C 0.4207(6) -0.07245(14) 0.2080(5) 0.0810(15) Uani 1 1 d . . . . .
H40B H 0.3510 -0.0517 0.1942 0.097 Uiso 1 1 calc R U . . .
C41B C 0.4035(6) -0.1063(2) 0.1509(5) 0.086(2) Uani 1 1 d . . . . .
H41B H 0.3208 -0.1129 0.0882 0.103 Uiso 1 1 calc R U . . .
C42B C 0.8679(5) -0.08401(10) 0.1665(3) 0.0408(10) Uani 1 1 d . . . . .
C43B C 0.6066(4) -0.07621(8) -0.0454(3) 0.0284(8) Uani 1 1 d . . . . .
C44B C 0.6907(4) -0.03206(9) 0.1062(3) 0.0330(9) 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
Ga1A N1A 1.877(2) . ?
Ga1A N2A 1.884(3) . ?
Ga1A Mo1A 2.5608(4) . ?
Mo1A C42A 1.977(3) . ?
Mo1A C43A 1.986(3) . ?
Mo1A C44A 2.004(4) . ?
Mo1A C40A 2.323(4) . ?
Mo1A C39A 2.338(4) . ?
Mo1A C41A 2.348(4) . ?
Mo1A C37A 2.355(4) . ?
Mo1A C38A 2.358(4) . ?
N1A C1A 1.385(4) . ?
N1A C13A 1.424(4) . ?
N2A C2A 1.387(4) . ?
N2A C25A 1.434(4) . ?
O1A C42A 1.161(4) . ?
O2A C43A 1.151(4) . ?
O3A C44A 1.145(5) . ?
C1A C2A 1.385(4) . ?
C1A C5A 1.479(4) . ?
C2A C3A 1.472(4) . ?
C3A C12A 1.379(5) . ?
C3A C4A 1.426(4) . ?
C4A C9A 1.394(5) . ?
C4A C5A 1.416(4) . ?
C5A C6A 1.377(4) . ?
C6A C7A 1.434(5) . ?
C7A C8A 1.353(5) . ?
C8A C9A 1.432(5) . ?
C9A C10A 1.436(5) . ?
C10A C11A 1.356(6) . ?
C11A C12A 1.435(5) . ?
C13A C18A 1.402(5) . ?
C13A C14A 1.410(5) . ?
C14A C15A 1.440(7) . ?
C14A C19A 1.497(7) . ?
C15A C16A 1.355(8) . ?
C16A C17A 1.318(8) . ?
C17A C18A 1.390(6) . ?
C18A C22R 1.495(5) . ?
C18A C22A 1.551(5) . ?
C19A C20A 1.523(7) . ?
C19A C21A 1.545(7) . ?
C22A C24A 1.533(5) . ?
C22A C23A 1.536(6) . ?
C22R C23R 1.520(6) . ?
C22R C24R 1.524(5) . ?
C25A C30A 1.399(4) . ?
C25A C26A 1.416(4) . ?
C26A C27A 1.400(4) . ?
C26A C31A 1.519(4) . ?
C27A C28A 1.378(5) . ?
C28A C29A 1.397(5) . ?
C29A C30A 1.390(4) . ?
C30A C34A 1.532(5) . ?
C31A C33R 1.516(5) . ?
C31A C32A 1.517(5) . ?
C31A C32R 1.537(5) . ?
C31A C33A 1.541(5) . ?
C34A C35A 1.525(6) . ?
C34A C36A 1.529(5) . ?
C37A C38A 1.414(6) . ?
C37A C41A 1.423(6) . ?
C38A C39A 1.393(7) . ?
C39A C40A 1.420(6) . ?
C40A C41A 1.428(6) . ?
Ga1B N2B 1.872(3) . ?
Ga1B N1B 1.880(2) . ?
Ga1B Mo1B 2.5489(4) . ?
Mo1B C42B 1.982(4) . ?
Mo1B C43B 1.996(3) . ?
Mo1B C44B 1.996(4) . ?
Mo1B C38B 2.317(5) . ?
Mo1B C39B 2.322(4) . ?
Mo1B C40B 2.329(5) . ?
Mo1B C37B 2.332(6) . ?
Mo1B C41B 2.348(6) . ?
N1B C1B 1.382(4) . ?
N1B C13B 1.409(3) . ?
N1B C13Q 1.449(3) . ?
N2B C2B 1.400(4) . ?
N2B C25B 1.433(4) . ?
O1B C42B 1.158(5) . ?
O2B C43B 1.144(4) . ?
O3B C44B 1.157(4) . ?
C1B C2B 1.378(4) . ?
C1B C5B 1.475(4) . ?
C2B C3B 1.466(4) . ?
C3B C12B 1.363(5) . ?
C3B C4B 1.432(4) . ?
C4B C9B 1.387(5) . ?
C4B C5B 1.417(5) . ?
C5B C6B 1.376(4) . ?
C6B C7B 1.413(5) . ?
C7B C8B 1.370(6) . ?
C8B C9B 1.413(5) . ?
C9B C10B 1.428(6) . ?
C10B C11B 1.378(6) . ?
C11B C12B 1.429(6) . ?
C13B C14B 1.3900 . ?
C13B C18B 1.3900 . ?
C14B C15B 1.3900 . ?
C14B C19B 1.520(4) . ?
C15B C16B 1.3900 . ?
C16B C17B 1.3900 . ?
C17B C18B 1.3900 . ?
C18B C22B 1.512(5) . ?
C19B C20B 1.528(5) . ?
C19B C21B 1.535(5) . ?
C22B C24B 1.534(6) . ?
C22B C23B 1.534(6) . ?
C13Q C14Q 1.3900 . ?
C13Q C18Q 1.3900 . ?
C14Q C15Q 1.3900 . ?
C14Q C19Q 1.510(4) . ?
C15Q C16Q 1.3900 . ?
C16Q C17Q 1.3900 . ?
C17Q C18Q 1.3900 . ?
C18Q C22Q 1.521(4) . ?
C19Q C21Q 1.530(5) . ?
C19Q C20Q 1.533(5) . ?
C22Q C23Q 1.526(5) . ?
C22Q C24Q 1.532(6) . ?
C25B C26B 1.402(4) . ?
C25B C31B 1.406(4) . ?
C26B C27B 1.390(5) . ?
C26B C30B 1.518(5) . ?
C27B C28B 1.377(6) . ?
C28B C29B 1.385(7) . ?
C29B C31B 1.395(5) . ?
C30B C33B 1.501(7) . ?
C30B C32B 1.524(6) . ?
C30B C32Q 1.528(5) . ?
C31B C34B 1.509(5) . ?
C34B C35S 1.507(6) . ?
C34B C36Q 1.509(6) . ?
C34B C36B 1.523(5) . ?
C34B C35B 1.526(5) . ?
C34B C35Q 1.543(6) . ?
C34B C36S 1.550(6) . ?
C37B C38B 1.362(8) . ?
C37B C41B 1.365(8) . ?
C38B C39B 1.378(7) . ?
C39B C40B 1.427(7) . ?
C40B C41B 1.450(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
N1A Ga1A N2A 89.97(11) . . ?
N1A Ga1A Mo1A 132.57(8) . . ?
N2A Ga1A Mo1A 136.06(8) . . ?
C42A Mo1A C43A 106.74(13) . . ?
C42A Mo1A C44A 80.80(14) . . ?
C43A Mo1A C44A 77.02(14) . . ?
C42A Mo1A C40A 144.36(14) . . ?
C43A Mo1A C40A 106.46(15) . . ?
C44A Mo1A C40A 94.38(16) . . ?
C42A Mo1A C39A 108.98(15) . . ?
C43A Mo1A C39A 139.86(15) . . ?
C44A Mo1A C39A 91.11(16) . . ?
C40A Mo1A C39A 35.48(16) . . ?
C42A Mo1A C41A 146.31(15) . . ?
C43A Mo1A C41A 98.58(14) . . ?
C44A Mo1A C41A 127.25(16) . . ?
C40A Mo1A C41A 35.60(16) . . ?
C39A Mo1A C41A 58.65(16) . . ?
C42A Mo1A C37A 111.09(14) . . ?
C43A Mo1A C37A 123.02(13) . . ?
C44A Mo1A C37A 148.86(15) . . ?
C40A Mo1A C37A 58.77(15) . . ?
C39A Mo1A C37A 58.00(16) . . ?
C41A Mo1A C37A 35.22(15) . . ?
C42A Mo1A C38A 93.10(14) . . ?
C43A Mo1A C38A 156.53(14) . . ?
C44A Mo1A C38A 119.45(16) . . ?
C40A Mo1A C38A 58.51(16) . . ?
C39A Mo1A C38A 34.50(16) . . ?
C41A Mo1A C38A 58.43(16) . . ?
C37A Mo1A C38A 34.91(15) . . ?
C42A Mo1A Ga1A 69.06(8) . . ?
C43A Mo1A Ga1A 68.84(9) . . ?
C44A Mo1A Ga1A 124.13(11) . . ?
C40A Mo1A Ga1A 136.59(11) . . ?
C39A Mo1A Ga1A 142.34(12) . . ?
C41A Mo1A Ga1A 101.09(12) . . ?
C37A Mo1A Ga1A 86.81(10) . . ?
C38A Mo1A Ga1A 108.42(11) . . ?
C1A N1A C13A 120.9(2) . . ?
C1A N1A Ga1A 107.78(18) . . ?
C13A N1A Ga1A 130.3(2) . . ?
C2A N2A C25A 120.0(3) . . ?
C2A N2A Ga1A 107.54(19) . . ?
C25A N2A Ga1A 129.9(2) . . ?
N1A C1A C2A 117.4(3) . . ?
N1A C1A C5A 133.6(3) . . ?
C2A C1A C5A 108.9(3) . . ?
C1A C2A N2A 117.3(3) . . ?
C1A C2A C3A 109.3(3) . . ?
N2A C2A C3A 133.4(3) . . ?
C12A C3A C4A 118.4(3) . . ?
C12A C3A C2A 136.6(3) . . ?
C4A C3A C2A 105.0(3) . . ?
C9A C4A C5A 124.1(3) . . ?
C9A C4A C3A 124.3(3) . . ?
C5A C4A C3A 111.6(3) . . ?
C6A C5A C4A 118.3(3) . . ?
C6A C5A C1A 136.5(3) . . ?
C4A C5A C1A 105.1(3) . . ?
C5A C6A C7A 118.0(3) . . ?
C8A C7A C6A 123.6(3) . . ?
C7A C8A C9A 119.4(3) . . ?
C4A C9A C8A 116.6(3) . . ?
C4A C9A C10A 116.1(3) . . ?
C8A C9A C10A 127.3(3) . . ?
C11A C10A C9A 119.8(3) . . ?
C10A C11A C12A 123.9(4) . . ?
C3A C12A C11A 117.6(3) . . ?
C18A C13A C14A 123.2(3) . . ?
C18A C13A N1A 118.1(3) . . ?
C14A C13A N1A 118.6(3) . . ?
C13A C14A C15A 114.0(4) . . ?
C13A C14A C19A 122.4(4) . . ?
C15A C14A C19A 123.5(4) . . ?
C16A C15A C14A 120.3(5) . . ?
C17A C16A C15A 124.8(5) . . ?
C16A C17A C18A 119.0(5) . . ?
C17A C18A C13A 118.5(4) . . ?
C17A C18A C22R 116.0(4) . . ?
C13A C18A C22R 123.6(3) . . ?
C17A C18A C22A 120.8(4) . . ?
C13A C18A C22A 119.6(4) . . ?
C14A C19A C20A 115.2(5) . . ?
C14A C19A C21A 110.4(4) . . ?
C20A C19A C21A 110.2(4) . . ?
C24A C22A C23A 101.7(5) . . ?
C24A C22A C18A 123.4(5) . . ?
C23A C22A C18A 119.9(5) . . ?
C18A C22R C23R 99.6(4) . . ?
C18A C22R C24R 109.4(5) . . ?
C23R C22R C24R 114.4(6) . . ?
C30A C25A C26A 121.3(3) . . ?
C30A C25A N2A 119.6(3) . . ?
C26A C25A N2A 119.0(3) . . ?
C27A C26A C25A 117.6(3) . . ?
C27A C26A C31A 119.9(3) . . ?
C25A C26A C31A 122.5(3) . . ?
C28A C27A C26A 121.4(3) . . ?
C27A C28A C29A 120.3(3) . . ?
C30A C29A C28A 120.3(3) . . ?
C29A C30A C25A 119.1(3) . . ?
C29A C30A C34A 120.2(3) . . ?
C25A C30A C34A 120.7(3) . . ?
C33R C31A C26A 116.4(4) . . ?
C32A C31A C26A 114.0(4) . . ?
C33R C31A C32R 109.1(5) . . ?
C26A C31A C32R 115.7(4) . . ?
C32A C31A C33A 110.3(4) . . ?
C26A C31A C33A 106.2(4) . . ?
C35A C34A C36A 110.1(3) . . ?
C35A C34A C30A 110.2(3) . . ?
C36A C34A C30A 111.9(3) . . ?
C38A C37A C41A 108.2(4) . . ?
C38A C37A Mo1A 72.7(2) . . ?
C41A C37A Mo1A 72.1(2) . . ?
C39A C38A C37A 108.3(4) . . ?
C39A C38A Mo1A 72.0(2) . . ?
C37A C38A Mo1A 72.4(2) . . ?
C38A C39A C40A 108.8(4) . . ?
C38A C39A Mo1A 73.5(2) . . ?
C40A C39A Mo1A 71.7(2) . . ?
C39A C40A C41A 107.4(4) . . ?
C39A C40A Mo1A 72.8(2) . . ?
C41A C40A Mo1A 73.2(2) . . ?
C37A C41A C40A 107.3(4) . . ?
C37A C41A Mo1A 72.6(2) . . ?
C40A C41A Mo1A 71.2(2) . . ?
O1A C42A Mo1A 175.8(3) . . ?
O2A C43A Mo1A 175.2(3) . . ?
O3A C44A Mo1A 176.6(3) . . ?
N2B Ga1B N1B 89.82(10) . . ?
N2B Ga1B Mo1B 138.11(7) . . ?
N1B Ga1B Mo1B 131.13(7) . . ?
C42B Mo1B C43B 106.08(16) . . ?
C42B Mo1B C44B 80.26(15) . . ?
C43B Mo1B C44B 77.10(14) . . ?
C42B Mo1B C38B 93.99(19) . . ?
C43B Mo1B C38B 151.69(18) . . ?
C44B Mo1B C38B 126.88(17) . . ?
C42B Mo1B C39B 105.36(18) . . ?
C43B Mo1B C39B 146.04(16) . . ?
C44B Mo1B C39B 95.98(17) . . ?
C38B Mo1B C39B 34.56(17) . . ?
C42B Mo1B C40B 140.50(18) . . ?
C43B Mo1B C40B 110.90(16) . . ?
C44B Mo1B C40B 94.70(17) . . ?
C38B Mo1B C40B 57.93(18) . . ?
C39B Mo1B C40B 35.73(18) . . ?
C42B Mo1B C37B 114.53(19) . . ?
C43B Mo1B C37B 117.72(17) . . ?
C44B Mo1B C37B 151.99(17) . . ?
C38B Mo1B C37B 34.06(19) . . ?
C39B Mo1B C37B 58.02(19) . . ?
C40B Mo1B C37B 58.43(19) . . ?
C42B Mo1B C41B 148.1(2) . . ?
C43B Mo1B C41B 98.18(17) . . ?
C44B Mo1B C41B 126.0(2) . . ?
C38B Mo1B C41B 56.7(2) . . ?
C39B Mo1B C41B 58.84(19) . . ?
C40B Mo1B C41B 36.1(2) . . ?
C37B Mo1B C41B 33.9(2) . . ?
C42B Mo1B Ga1B 68.04(11) . . ?
C43B Mo1B Ga1B 69.89(9) . . ?
C44B Mo1B Ga1B 124.30(11) . . ?
C38B Mo1B Ga1B 100.71(12) . . ?
C39B Mo1B Ga1B 135.27(13) . . ?
C40B Mo1B Ga1B 138.42(14) . . ?
C37B Mo1B Ga1B 83.71(13) . . ?
C41B Mo1B Ga1B 102.55(17) . . ?
C1B N1B C13B 115.9(2) . . ?
C1B N1B C13Q 122.8(2) . . ?
C1B N1B Ga1B 107.96(18) . . ?
C13B N1B Ga1B 129.1(2) . . ?
C13Q N1B Ga1B 129.05(19) . . ?
C2B N2B C25B 119.7(2) . . ?
C2B N2B Ga1B 107.78(19) . . ?
C25B N2B Ga1B 131.1(2) . . ?
C2B C1B N1B 117.4(3) . . ?
C2B C1B C5B 109.0(3) . . ?
N1B C1B C5B 133.6(3) . . ?
C1B C2B N2B 117.0(3) . . ?
C1B C2B C3B 110.1(3) . . ?
N2B C2B C3B 133.0(3) . . ?
C12B C3B C4B 118.0(3) . . ?
C12B C3B C2B 137.7(3) . . ?
C4B C3B C2B 104.2(3) . . ?
C9B C4B C5B 123.3(3) . . ?
C9B C4B C3B 124.7(3) . . ?
C5B C4B C3B 111.9(3) . . ?
C6B C5B C4B 118.4(3) . . ?
C6B C5B C1B 136.7(3) . . ?
C4B C5B C1B 104.8(3) . . ?
C5B C6B C7B 118.7(3) . . ?
C8B C7B C6B 122.3(3) . . ?
C7B C8B C9B 120.2(3) . . ?
C4B C9B C8B 116.9(4) . . ?
C4B C9B C10B 115.9(3) . . ?
C8B C9B C10B 127.2(4) . . ?
C11B C10B C9B 120.0(4) . . ?
C10B C11B C12B 122.7(4) . . ?
C3B C12B C11B 118.7(4) . . ?
C14B C13B C18B 120.0 . . ?
C14B C13B N1B 123.7(2) . . ?
C18B C13B N1B 115.9(2) . . ?
C13B C14B C15B 120.0 . . ?
C13B C14B C19B 122.0(3) . . ?
C15B C14B C19B 118.0(3) . . ?
C16B C15B C14B 120.0 . . ?
C15B C16B C17B 120.0 . . ?
C18B C17B C16B 120.0 . . ?
C17B C18B C13B 120.0 . . ?
C17B C18B C22B 118.5(3) . . ?
C13B C18B C22B 121.2(3) . . ?
C14B C19B C20B 112.2(5) . . ?
C14B C19B C21B 113.5(4) . . ?
C20B C19B C21B 109.9(5) . . ?
C18B C22B C24B 115.4(6) . . ?
C18B C22B C23B 114.3(4) . . ?
C24B C22B C23B 108.4(6) . . ?
C14Q C13Q C18Q 120.0 . . ?
C14Q C13Q N1B 116.9(2) . . ?
C18Q C13Q N1B 123.0(2) . . ?
C13Q C14Q C15Q 120.0 . . ?
C13Q C14Q C19Q 123.2(3) . . ?
C15Q C14Q C19Q 116.8(3) . . ?
C16Q C15Q C14Q 120.0 . . ?
C15Q C16Q C17Q 120.0 . . ?
C18Q C17Q C16Q 120.0 . . ?
C17Q C18Q C13Q 120.0 . . ?
C17Q C18Q C22Q 118.5(3) . . ?
C13Q C18Q C22Q 121.5(3) . . ?
C14Q C19Q C21Q 112.2(4) . . ?
C14Q C19Q C20Q 113.9(5) . . ?
C21Q C19Q C20Q 110.1(5) . . ?
C18Q C22Q C23Q 113.8(4) . . ?
C18Q C22Q C24Q 114.4(5) . . ?
C23Q C22Q C24Q 108.4(5) . . ?
C26B C25B C31B 120.8(3) . . ?
C26B C25B N2B 119.8(3) . . ?
C31B C25B N2B 119.4(3) . . ?
C27B C26B C25B 118.8(3) . . ?
C27B C26B C30B 119.8(3) . . ?
C25B C26B C30B 121.4(3) . . ?
C28B C27B C26B 120.8(4) . . ?
C27B C28B C29B 120.2(4) . . ?
C28B C29B C31B 120.9(4) . . ?
C33B C30B C26B 112.2(3) . . ?
C33B C30B C32B 125.6(5) . . ?
C26B C30B C32B 107.1(4) . . ?
C33B C30B C32Q 92.7(5) . . ?
C26B C30B C32Q 114.9(4) . . ?
C29B C31B C25B 118.3(4) . . ?
C29B C31B C34B 118.9(3) . . ?
C25B C31B C34B 122.8(3) . . ?
C35S C34B C31B 121.6(6) . . ?
C31B C34B C36Q 120.8(5) . . ?
C31B C34B C36B 113.9(5) . . ?
C31B C34B C35B 112.8(5) . . ?
C36B C34B C35B 106.3(6) . . ?
C31B C34B C35Q 111.0(5) . . ?
C36Q C34B C35Q 113.5(7) . . ?
C35S C34B C36S 113.7(6) . . ?
C31B C34B C36S 104.6(4) . . ?
C38B C37B C41B 108.8(5) . . ?
C38B C37B Mo1B 72.4(3) . . ?
C41B C37B Mo1B 73.7(4) . . ?
C37B C38B C39B 110.9(5) . . ?
C37B C38B Mo1B 73.6(3) . . ?
C39B C38B Mo1B 72.9(3) . . ?
C38B C39B C40B 106.6(4) . . ?
C38B C39B Mo1B 72.5(3) . . ?
C40B C39B Mo1B 72.4(3) . . ?
C39B C40B C41B 105.8(4) . . ?
C39B C40B Mo1B 71.9(3) . . ?
C41B C40B Mo1B 72.7(3) . . ?
C37B C41B C40B 107.8(5) . . ?
C37B C41B Mo1B 72.4(3) . . ?
C40B C41B Mo1B 71.2(3) . . ?
O1B C42B Mo1B 175.4(4) . . ?
O2B C43B Mo1B 176.5(3) . . ?
O3B C44B Mo1B 178.1(3) . . ?

_refine_diff_density_max         0.744
_refine_diff_density_min         -0.820
_refine_diff_density_rms         0.089


_shelxl_version_number           2013-4

_database_code_depnum_ccdc_archive 'CCDC 1004675'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_gabianmoco

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C104 H118 Ga2 Mo2 N4 Na2 O14'
_chemical_formula_weight         2025.32

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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 '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           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   12.1620(17)
_cell_length_b                   12.7895(18)
_cell_length_c                   16.926(2)
_cell_angle_alpha                72.066(2)
_cell_angle_beta                 83.271(2)
_cell_angle_gamma                85.462(2)
_cell_volume                     2485.0(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    900
_cell_measurement_theta_min      2
_cell_measurement_theta_max      30

_exptl_crystal_description       prism
_exptl_crystal_colour            dark_green
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1050
_exptl_absorpt_coefficient_mu    0.855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7262
_exptl_absorpt_correction_T_max  0.8825
_exptl_absorpt_process_details   'SADABS 2012/1 (Bruker AXS Inc.)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21538
_diffrn_reflns_av_R_equivalents  0.0184
_diffrn_reflns_av_sigmaI/netI    0.0243
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.01
_diffrn_reflns_theta_max         26.00
_reflns_number_total             9683
_reflns_number_gt                8523
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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)+(0.0470P)²+0.5800P] 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         9683
_refine_ls_number_parameters     595
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0282
_refine_ls_wR_factor_ref         0.0754
_refine_ls_wR_factor_gt          0.0729
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.002
_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
Ga1 Ga 0.177071(11) 0.059528(10) 0.708634(8) 0.01784(3) Uani 1 1 d . . .
Mo1 Mo 0.263808(9) -0.078215(8) 0.633690(6) 0.01908(3) Uani 1 1 d . . .
Na1 Na -0.16669(4) -0.19007(4) 0.66875(3) 0.02552(13) Uani 1 1 d . . .
O1 O 0.35900(10) -0.25826(9) 0.54938(7) 0.0456(3) Uani 1 1 d . . .
O2 O 0.27147(10) -0.26200(9) 0.81093(7) 0.0450(3) Uani 1 1 d . . .
O3 O 0.49833(9) 0.01080(9) 0.64423(8) 0.0492(3) Uani 1 1 d . . .
O4 O 0.24056(9) 0.10059(9) 0.45842(6) 0.0379(3) Uani 1 1 d . . .
O5 O 0.01149(8) -0.12062(8) 0.63405(6) 0.0332(2) Uani 1 1 d . . .
O6 O -0.07168(8) -0.34160(8) 0.64327(7) 0.0334(3) Uani 1 1 d . . .
O7 O -0.31565(8) -0.29696(8) 0.72089(6) 0.0307(2) Uani 1 1 d . . .
N1 N 0.21866(9) 0.17481(8) 0.74663(6) 0.0192(2) Uani 1 1 d . . .
N2 N 0.02874(8) 0.08561(8) 0.75310(6) 0.0170(2) Uani 1 1 d . . .
C1 C 0.32657(12) -0.19229(12) 0.57838(9) 0.0295(3) Uani 1 1 d . . .
C2 C 0.26949(12) -0.19491(11) 0.74819(9) 0.0293(3) Uani 1 1 d . . .
C3 C 0.41553(12) -0.02231(11) 0.64065(9) 0.0294(3) Uani 1 1 d . . .
C4 C 0.25083(11) 0.03664(11) 0.52257(8) 0.0255(3) Uani 1 1 d . . .
C5 C 0.10448(11) -0.10803(10) 0.63371(8) 0.0246(3) Uani 1 1 d . . .
C6 C 0.12568(11) 0.21573(10) 0.78565(7) 0.0188(3) Uani 1 1 d . . .
C7 C 0.02711(11) 0.17051(9) 0.78787(7) 0.0181(3) Uani 1 1 d . . .
C8 C -0.06122(10) 0.22444(9) 0.83087(7) 0.0180(3) Uani 1 1 d . . .
C9 C -0.17254(11) 0.21462(10) 0.85457(8) 0.0216(3) Uani 1 1 d . . .
H9A H -0.2118 0.1607 0.8428 0.026 Uiso 1 1 calc R . .
C10 C -0.22840(11) 0.28696(11) 0.89723(8) 0.0246(3) Uani 1 1 d . . .
H10A H -0.3056 0.2802 0.9135 0.030 Uiso 1 1 calc R . .
C11 C -0.17495(12) 0.36616(11) 0.91574(8) 0.0259(3) Uani 1 1 d . . .
H11A H -0.2151 0.4129 0.9441 0.031 Uiso 1 1 calc R . .
C12 C -0.05926(11) 0.37766(10) 0.89220(8) 0.0224(3) Uani 1 1 d . . .
C13 C 0.00841(13) 0.45476(11) 0.90658(8) 0.0269(3) Uani 1 1 d . . .
H13A H -0.0237 0.5072 0.9329 0.032 Uiso 1 1 calc R . .
C14 C 0.11981(13) 0.45307(11) 0.88241(8) 0.0292(3) Uani 1 1 d . . .
H14A H 0.1635 0.5049 0.8929 0.035 Uiso 1 1 calc R . .
C15 C 0.17307(12) 0.37728(11) 0.84236(8) 0.0262(3) Uani 1 1 d . . .
H15A H 0.2508 0.3775 0.8273 0.031 Uiso 1 1 calc R . .
C16 C 0.10921(11) 0.30331(10) 0.82584(8) 0.0203(3) Uani 1 1 d . . .
C17 C -0.00646(11) 0.30596(10) 0.85162(7) 0.0199(3) Uani 1 1 d . . .
C18 C 0.32642(10) 0.20198(10) 0.75708(8) 0.0206(3) Uani 1 1 d . . .
C19 C 0.38345(11) 0.28335(10) 0.69285(8) 0.0228(3) Uani 1 1 d . . .
C20 C 0.48984(11) 0.30575(11) 0.70375(9) 0.0290(3) Uani 1 1 d . . .
H20A H 0.5297 0.3599 0.6609 0.035 Uiso 1 1 calc R . .
C21 C 0.53846(12) 0.25065(12) 0.77572(10) 0.0328(4) Uani 1 1 d . . .
H21A H 0.6113 0.2669 0.7819 0.039 Uiso 1 1 calc R . .
C22 C 0.48179(12) 0.17218(12) 0.83856(9) 0.0308(3) Uani 1 1 d . . .
H22A H 0.5159 0.1350 0.8879 0.037 Uiso 1 1 calc R . .
C23 C 0.37504(11) 0.14637(11) 0.83088(8) 0.0251(3) Uani 1 1 d . . .
C24 C 0.33109(12) 0.34413(11) 0.61300(9) 0.0273(3) Uani 1 1 d . . .
H24A H 0.2494 0.3339 0.6240 0.033 Uiso 1 1 calc R . .
C25 C 0.37517(15) 0.29544(16) 0.54353(10) 0.0463(5) Uani 1 1 d . . .
H25A H 0.3599 0.2171 0.5609 0.069 Uiso 1 1 calc R . .
H25B H 0.4553 0.3041 0.5318 0.069 Uiso 1 1 calc R . .
H25C H 0.3387 0.3337 0.4931 0.069 Uiso 1 1 calc R . .
C26 C 0.34924(16) 0.46768(13) 0.58579(12) 0.0523(5) Uani 1 1 d . . .
H26A H 0.3225 0.4975 0.6318 0.079 Uiso 1 1 calc R . .
H26B H 0.3084 0.5046 0.5374 0.079 Uiso 1 1 calc R . .
H26C H 0.4285 0.4801 0.5708 0.079 Uiso 1 1 calc R . .
C27 C 0.31518(12) 0.05736(12) 0.90031(9) 0.0314(4) Uani 1 1 d . . .
H27A H 0.2357 0.0622 0.8891 0.038 Uiso 1 1 calc R . .
C28 C 0.36358(16) -0.05667(13) 0.89955(11) 0.0450(5) Uani 1 1 d . . .
H28A H 0.3623 -0.0642 0.8438 0.068 Uiso 1 1 calc R . .
H28B H 0.3192 -0.1134 0.9404 0.068 Uiso 1 1 calc R . .
H28C H 0.4402 -0.0654 0.9140 0.068 Uiso 1 1 calc R . .
C29 C 0.31847(15) 0.07190(15) 0.98661(10) 0.0428(4) Uani 1 1 d . . .
H29A H 0.2741 0.0162 1.0284 0.064 Uiso 1 1 calc R . .
H29B H 0.2882 0.1454 0.9860 0.064 Uiso 1 1 calc R . .
H29C H 0.3953 0.0633 1.0006 0.064 Uiso 1 1 calc R . .
C30 C -0.07221(10) 0.03520(10) 0.75493(7) 0.0178(3) Uani 1 1 d . . .
C31 C -0.09064(11) -0.07078(10) 0.81118(7) 0.0200(3) Uani 1 1 d . . .
C32 C -0.19338(11) -0.11528(11) 0.81585(8) 0.0253(3) Uani 1 1 d . . .
H32A H -0.2082 -0.1857 0.8541 0.030 Uiso 1 1 calc R . .
C33 C -0.27435(11) -0.05781(11) 0.76512(9) 0.0280(3) Uani 1 1 d . . .
H33A H -0.3446 -0.0882 0.7703 0.034 Uiso 1 1 calc R . .
C34 C -0.25286(11) 0.04292(11) 0.70740(8) 0.0258(3) Uani 1 1 d . . .
H34A H -0.3076 0.0803 0.6718 0.031 Uiso 1 1 calc R . .
C35 C -0.15161(11) 0.09045(10) 0.70077(8) 0.0213(3) Uani 1 1 d . . .
C36 C -0.00142(12) -0.13312(10) 0.86520(8) 0.0233(3) Uani 1 1 d . . .
H36A H 0.0715 -0.1139 0.8316 0.028 Uiso 1 1 calc R . .
C37 C -0.00137(13) -0.09634(12) 0.94332(8) 0.0315(3) Uani 1 1 d . . .
H37A H 0.0065 -0.0166 0.9267 0.047 Uiso 1 1 calc R . .
H37B H 0.0607 -0.1339 0.9746 0.047 Uiso 1 1 calc R . .
H37C H -0.0713 -0.1150 0.9785 0.047 Uiso 1 1 calc R . .
C38 C -0.00753(14) -0.25802(11) 0.88913(9) 0.0342(4) Uani 1 1 d . . .
H38A H -0.0106 -0.2798 0.8388 0.051 Uiso 1 1 calc R . .
H38B H -0.0742 -0.2811 0.9274 0.051 Uiso 1 1 calc R . .
H38C H 0.0583 -0.2932 0.9166 0.051 Uiso 1 1 calc R . .
C39 C -0.12456(11) 0.19746(11) 0.63232(8) 0.0247(3) Uani 1 1 d . . .
H39A H -0.0655 0.2325 0.6506 0.030 Uiso 1 1 calc R . .
C40 C -0.22388(14) 0.28025(13) 0.61575(10) 0.0402(4) Uani 1 1 d . . .
H40A H -0.2514 0.2979 0.6672 0.060 Uiso 1 1 calc R . .
H40B H -0.2829 0.2482 0.5972 0.060 Uiso 1 1 calc R . .
H40C H -0.2008 0.3476 0.5723 0.060 Uiso 1 1 calc R . .
C41 C -0.07715(14) 0.17072(13) 0.55286(9) 0.0346(4) Uani 1 1 d . . .
H41A H -0.0120 0.1202 0.5644 0.052 Uiso 1 1 calc R . .
H41B H -0.0556 0.2387 0.5096 0.052 Uiso 1 1 calc R . .
H41C H -0.1334 0.1360 0.5336 0.052 Uiso 1 1 calc R . .
C42 C 0.03197(15) -0.39402(14) 0.67235(10) 0.0433(4) Uani 1 1 d . . .
H42A H 0.0247 -0.4241 0.7340 0.052 Uiso 1 1 calc R . .
H42B H 0.0914 -0.3406 0.6550 0.052 Uiso 1 1 calc R . .
C43 C 0.05815(19) -0.48522(16) 0.63311(12) 0.0611(6) Uani 1 1 d . . .
H43A H 0.1021 -0.4590 0.5783 0.073 Uiso 1 1 calc R . .
H43B H 0.0990 -0.5481 0.6698 0.073 Uiso 1 1 calc R . .
C44 C -0.0529(2) -0.51518(16) 0.62411(15) 0.0726(7) Uani 1 1 d . . .
H44A H -0.0869 -0.5637 0.6775 0.087 Uiso 1 1 calc R . .
H44B H -0.0500 -0.5527 0.5807 0.087 Uiso 1 1 calc R . .
C45 C -0.11673(15) -0.40434(14) 0.59828(12) 0.0467(4) Uani 1 1 d . . .
H45A H -0.1043 -0.3688 0.5373 0.056 Uiso 1 1 calc R . .
H45B H -0.1972 -0.4129 0.6144 0.056 Uiso 1 1 calc R . .
C46 C -0.30747(13) -0.40099(13) 0.78495(10) 0.0378(4) Uani 1 1 d . . .
H46A H -0.3330 -0.3928 0.8406 0.045 Uiso 1 1 calc R . .
H46B H -0.2301 -0.4315 0.7854 0.045 Uiso 1 1 calc R . .
C47 C -0.38167(14) -0.47436(13) 0.76260(12) 0.0438(5) Uani 1 1 d . . .
H47A H -0.4159 -0.5280 0.8134 0.053 Uiso 1 1 calc R . .
H47B H -0.3397 -0.5148 0.7266 0.053 Uiso 1 1 calc R . .
C48 C -0.47007(15) -0.39445(13) 0.71562(12) 0.0455(5) Uani 1 1 d . . .
H48A H -0.4760 -0.4056 0.6609 0.055 Uiso 1 1 calc R . .
H48B H -0.5434 -0.4047 0.7486 0.055 Uiso 1 1 calc R . .
C49 C -0.42944(13) -0.28085(13) 0.70425(12) 0.0398(4) Uani 1 1 d . . .
H49A H -0.4364 -0.2327 0.6466 0.048 Uiso 1 1 calc R . .
H49B H -0.4732 -0.2464 0.7436 0.048 Uiso 1 1 calc R . .
C1S C -0.5381(2) -0.5849(2) -0.01865(16) 0.0803(11) Uani 0.742(3) 1 d PD . 1
H1SA H -0.5647 -0.6429 -0.0341 0.096 Uiso 0.742(3) 1 calc PR . 1
C2S C -0.5841(2) -0.47877(19) -0.05181(15) 0.0570(8) Uani 0.742(3) 1 d PD . 1
H2SA H -0.6434 -0.4681 -0.0858 0.068 Uiso 0.742(3) 1 calc PR . 1
C3S C -0.5452(2) -0.3892(2) -0.03632(17) 0.0684(9) Uani 0.742(3) 1 d PD . 1
H3SA H -0.5725 -0.3160 -0.0608 0.082 Uiso 0.742(3) 1 calc PR . 1
C1S' C -0.5162(4) -0.6333(3) 0.0070(4) 0.0803(11) Uani 0.258(3) 1 d PD . 2
H1SB H -0.5239 -0.7090 0.0138 0.096 Uiso 0.258(3) 1 calc PR . 2
C2S' C -0.5719(6) -0.5342(3) -0.0338(4) 0.0570(8) Uani 0.258(3) 1 d PD . 2
H2SB H -0.6283 -0.5409 -0.0661 0.068 Uiso 0.258(3) 1 calc PR . 2
C3S' C -0.5558(6) -0.4271(4) -0.0335(5) 0.0684(9) Uani 0.258(3) 1 d PD . 2
H3SB H -0.6129 -0.3789 -0.0603 0.082 Uiso 0.258(3) 1 calc PR . 2


_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
Ga1 N1 1.9030(11) . ?
Ga1 N2 1.9166(10) . ?
Ga1 Mo1 2.5678(3) . ?
Mo1 C5 2.0043(14) . ?
Mo1 C4 2.0128(13) . ?
Mo1 C1 2.0212(16) . ?
Mo1 C2 2.0548(14) . ?
Mo1 C3 2.0595(15) . ?
Na1 O7 2.2812(11) . ?
Na1 O6 2.3067(12) . ?
Na1 O5 2.3484(11) . ?
Na1 O4 2.3503(12) 2_556 ?
Na1 C33 2.8434(16) . ?
Na1 C32 2.9064(15) . ?
O1 C1 1.1248(19) . ?
O2 C2 1.1428(17) . ?
O3 C3 1.1378(18) . ?
O4 C4 1.1542(16) . ?
O4 Na1 2.3502(12) 2_556 ?
O5 C5 1.1539(17) . ?
O6 C45 1.438(2) . ?
O6 C42 1.4454(19) . ?
O7 C49 1.4310(18) . ?
O7 C46 1.4392(17) . ?
N1 C6 1.3904(16) . ?
N1 C18 1.4261(17) . ?
N2 C7 1.3832(16) . ?
N2 C30 1.4240(16) . ?
C6 C7 1.3635(18) . ?
C6 C16 1.4693(18) . ?
C7 C8 1.4725(17) . ?
C8 C9 1.3704(18) . ?
C8 C17 1.4298(18) . ?
C9 C10 1.4269(19) . ?
C10 C11 1.376(2) . ?
C11 C12 1.423(2) . ?
C12 C17 1.3844(18) . ?
C12 C13 1.425(2) . ?
C13 C14 1.369(2) . ?
C14 C15 1.422(2) . ?
C15 C16 1.381(2) . ?
C16 C17 1.4242(19) . ?
C18 C23 1.4053(18) . ?
C18 C19 1.4095(17) . ?
C19 C20 1.3919(19) . ?
C19 C24 1.5208(19) . ?
C20 C21 1.380(2) . ?
C21 C22 1.376(2) . ?
C22 C23 1.395(2) . ?
C23 C27 1.5211(18) . ?
C24 C25 1.519(2) . ?
C24 C26 1.530(2) . ?
C27 C28 1.532(2) . ?
C27 C29 1.534(2) . ?
C30 C35 1.4045(17) . ?
C30 C31 1.4133(16) . ?
C31 C32 1.3976(19) . ?
C31 C36 1.5152(18) . ?
C32 C33 1.3935(19) . ?
C33 C34 1.3787(19) . ?
C34 C35 1.3938(19) . ?
C35 C39 1.5261(17) . ?
C36 C38 1.5279(18) . ?
C36 C37 1.534(2) . ?
C39 C41 1.526(2) . ?
C39 C40 1.534(2) . ?
C42 C43 1.507(3) . ?
C43 C44 1.470(3) . ?
C44 C45 1.525(3) . ?
C46 C47 1.507(2) . ?
C47 C48 1.536(2) . ?
C48 C49 1.520(2) . ?
C1S C2S 1.398(3) . ?
C1S C3S 1.407(3) 2_445 ?
C2S C3S 1.380(3) . ?
C3S C1S 1.407(3) 2_445 ?
C1S' C2S' 1.407(4) . ?
C1S' C3S' 1.407(5) 2_445 ?
C2S' C3S' 1.401(4) . ?
C2S' C3S' 1.976(10) 2_445 ?
C3S' C1S' 1.407(5) 2_445 ?
C3S' C2S' 1.976(10) 2_445 ?

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
N1 Ga1 N2 87.13(5) . . ?
N1 Ga1 Mo1 140.07(3) . . ?
N2 Ga1 Mo1 132.79(3) . . ?
C5 Mo1 C4 87.55(5) . . ?
C5 Mo1 C1 95.67(6) . . ?
C4 Mo1 C1 91.77(6) . . ?
C5 Mo1 C2 90.07(5) . . ?
C4 Mo1 C2 177.44(5) . . ?
C1 Mo1 C2 89.41(6) . . ?
C5 Mo1 C3 169.15(6) . . ?
C4 Mo1 C3 90.37(5) . . ?
C1 Mo1 C3 95.04(6) . . ?
C2 Mo1 C3 91.80(6) . . ?
C5 Mo1 Ga1 82.21(4) . . ?
C4 Mo1 Ga1 90.15(4) . . ?
C1 Mo1 Ga1 177.08(4) . . ?
C2 Mo1 Ga1 88.59(4) . . ?
C3 Mo1 Ga1 87.15(4) . . ?
O7 Na1 O6 87.88(4) . . ?
O7 Na1 O5 165.34(4) . . ?
O6 Na1 O5 81.20(4) . . ?
O7 Na1 O4 93.44(4) . 2_556 ?
O6 Na1 O4 102.78(5) . 2_556 ?
O5 Na1 O4 98.48(4) . 2_556 ?
O7 Na1 C33 83.90(4) . . ?
O6 Na1 C33 157.29(4) . . ?
O5 Na1 C33 102.54(4) . . ?
O4 Na1 C33 98.83(4) 2_556 . ?
O7 Na1 C32 89.78(4) . . ?
O6 Na1 C32 131.30(4) . . ?
O5 Na1 C32 90.10(4) . . ?
O4 Na1 C32 125.92(4) 2_556 . ?
C33 Na1 C32 28.02(4) . . ?
C4 O4 Na1 159.26(11) . 2_556 ?
C5 O5 Na1 163.19(10) . . ?
C45 O6 C42 109.30(12) . . ?
C45 O6 Na1 121.78(9) . . ?
C42 O6 Na1 128.76(10) . . ?
C49 O7 C46 105.92(11) . . ?
C49 O7 Na1 132.09(8) . . ?
C46 O7 Na1 121.96(9) . . ?
C6 N1 C18 119.72(11) . . ?
C6 N1 Ga1 109.22(8) . . ?
C18 N1 Ga1 129.17(8) . . ?
C7 N2 C30 118.94(10) . . ?
C7 N2 Ga1 109.19(8) . . ?
C30 N2 Ga1 131.87(8) . . ?
O1 C1 Mo1 177.62(13) . . ?
O2 C2 Mo1 177.97(14) . . ?
O3 C3 Mo1 178.52(12) . . ?
O4 C4 Mo1 177.71(13) . . ?
O5 C5 Mo1 176.97(12) . . ?
C7 C6 N1 117.33(12) . . ?
C7 C6 C16 109.96(11) . . ?
N1 C6 C16 132.69(12) . . ?
C6 C7 N2 117.11(11) . . ?
C6 C7 C8 109.54(11) . . ?
N2 C7 C8 133.34(12) . . ?
C9 C8 C17 117.98(12) . . ?
C9 C8 C7 137.49(12) . . ?
C17 C8 C7 104.52(11) . . ?
C8 C9 C10 118.76(13) . . ?
C11 C10 C9 122.65(13) . . ?
C10 C11 C12 119.70(13) . . ?
C17 C12 C11 116.71(13) . . ?
C17 C12 C13 116.41(13) . . ?
C11 C12 C13 126.87(13) . . ?
C14 C13 C12 119.86(13) . . ?
C13 C14 C15 122.96(13) . . ?
C16 C15 C14 118.48(13) . . ?
C15 C16 C17 117.83(12) . . ?
C15 C16 C6 137.59(13) . . ?
C17 C16 C6 104.58(11) . . ?
C12 C17 C16 124.43(12) . . ?
C12 C17 C8 124.18(12) . . ?
C16 C17 C8 111.39(11) . . ?
C23 C18 C19 120.78(12) . . ?
C23 C18 N1 119.61(11) . . ?
C19 C18 N1 119.60(11) . . ?
C20 C19 C18 118.32(12) . . ?
C20 C19 C24 120.65(11) . . ?
C18 C19 C24 121.03(12) . . ?
C21 C20 C19 121.17(12) . . ?
C22 C21 C20 120.19(13) . . ?
C21 C22 C23 121.04(13) . . ?
C22 C23 C18 118.50(12) . . ?
C22 C23 C27 120.05(12) . . ?
C18 C23 C27 121.42(12) . . ?
C25 C24 C19 110.49(12) . . ?
C25 C24 C26 110.43(13) . . ?
C19 C24 C26 112.11(13) . . ?
C23 C27 C28 110.25(13) . . ?
C23 C27 C29 112.64(13) . . ?
C28 C27 C29 110.38(13) . . ?
C35 C30 C31 120.82(12) . . ?
C35 C30 N2 119.98(10) . . ?
C31 C30 N2 119.20(11) . . ?
C32 C31 C30 118.07(11) . . ?
C32 C31 C36 121.41(11) . . ?
C30 C31 C36 120.52(11) . . ?
C33 C32 C31 120.92(12) . . ?
C33 C32 Na1 73.47(8) . . ?
C31 C32 Na1 101.40(8) . . ?
C34 C33 C32 120.26(13) . . ?
C34 C33 Na1 97.07(9) . . ?
C32 C33 Na1 78.50(8) . . ?
C33 C34 C35 120.69(12) . . ?
C34 C35 C30 119.03(11) . . ?
C34 C35 C39 120.53(12) . . ?
C30 C35 C39 120.34(11) . . ?
C31 C36 C38 113.56(12) . . ?
C31 C36 C37 111.47(11) . . ?
C38 C36 C37 110.53(11) . . ?
C41 C39 C35 109.01(12) . . ?
C41 C39 C40 110.98(12) . . ?
C35 C39 C40 113.43(11) . . ?
O6 C42 C43 106.09(15) . . ?
C44 C43 C42 102.14(17) . . ?
C43 C44 C45 103.20(16) . . ?
O6 C45 C44 103.67(16) . . ?
O7 C46 C47 104.93(13) . . ?
C46 C47 C48 104.04(13) . . ?
C49 C48 C47 104.51(14) . . ?
O7 C49 C48 106.13(12) . . ?
C2S C1S C3S 123.9(3) . 2_445 ?
C3S C2S C1S 121.5(2) . . ?
C2S C3S C1S 114.5(3) . 2_445 ?
C2S' C1S' C3S' 89.2(5) . 2_445 ?
C3S' C2S' C1S' 129.0(6) . . ?
C3S' C2S' C3S' 83.7(5) . 2_445 ?
C1S' C2S' C3S' 45.4(3) . 2_445 ?
C2S' C3S' C1S' 141.5(6) . 2_445 ?
C2S' C3S' C2S' 96.3(5) . 2_445 ?
C1S' C3S' C2S' 45.4(3) 2_445 2_445 ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.731
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.060
_database_code_depnum_ccdc_archive 'CCDC 1004676'
