#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (dom 14 de feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/47/1514719.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1514719
loop_
_publ_author_name
'Turner, Joshua'
'Abdalla, Joseph A. B.'
'Bates, Joshua I.'
'Tirfoin, Remi'
'Kelly, Michael J.'
'Phillips, Nicholas'
'Aldridge, Simon'
_publ_section_title
;
 Formation of sub-valent carbenoid ligands by metal-mediated
 dehydrogenation chemistry: coordination and activation of
 H2Ga{(NDippCMe)2CH}
;
_journal_issue                   11
_journal_name_full               'Chemical Science'
_journal_page_first              4245
_journal_paper_doi               10.1039/c3sc52133h
_journal_volume                  4
_journal_year                    2013
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C34 H41 Ga1 Mo1 N2 O5'
_chemical_formula_sum            'C34 H41 Ga Mo N2 O5'
_chemical_formula_weight         723.37
_space_group_IT_number           96
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             13-06-11
_audit_creation_method           CRYSTALS_ver_14.40
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.08300(10)
_cell_length_b                   9.08300(10)
_cell_length_c                   41.8928(5)
_cell_measurement_reflns_used    3991
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     3456.19(7)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.052
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            63662
_diffrn_reflns_theta_full        27.477
_diffrn_reflns_theta_max         27.477
_diffrn_reflns_theta_min         5.106
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.183
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1488.000
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.120
_refine_diff_density_max         3.07
_refine_diff_density_min         -1.45
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.8947
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3933
_refine_ls_number_restraints     382
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0543
_refine_ls_shift/su_max          0.0074406
_refine_ls_shift/su_mean         0.0007610
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 14.0 19.5 8.66 2.13 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1298
_refine_ls_wR_factor_gt          0.1170
_refine_ls_wR_factor_ref         0.1298
_reflns_limit_h_max              8
_reflns_limit_h_min              -7
_reflns_limit_k_max              11
_reflns_limit_k_min              0
_reflns_limit_l_max              54
_reflns_limit_l_min              0
_reflns_number_gt                3331
_reflns_number_total             3933
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0659
_oxford_refine_ls_scale          0.20572(17)
_oxford_reflns_number_all        3933
_oxford_reflns_threshold_expression_ref I>0.0\s(I)
_oxford_structure_analysis_title '051jtrt13 in P 43 21 2 '
_cod_data_source_file            c3sc52133h.txt
_cod_data_source_block           051jtrt13
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'P 43 21 2 '
_cod_original_formula_sum        'C34 H41 Ga1 Mo1 N2 O5'
_cod_database_code               1514719
#BEGIN Tags that were not found in dictionaries:
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S 
RIDE C   (  35,X'S) H   ( 351,X'S) 
RIDE C   (  36,X'S) H   ( 361,X'S) H   ( 363,X'S) H   ( 362,X'S) 
RIDE C   (  37,X'S) H   ( 371,X'S) H   ( 373,X'S) H   ( 372,X'S) 
RIDE C   (  38,X'S) H   ( 381,X'S) 
RIDE C   (  39,X'S) H   ( 391,X'S) H   ( 393,X'S) H   ( 392,X'S) 
RIDE C   (  40,X'S) H   ( 401,X'S) H   ( 403,X'S) H   ( 402,X'S) 
RIDE C   (  26,X'S) H   ( 261,X'S) 
RIDE C   (  27,X'S) H   ( 271,X'S) 
RIDE C   (  28,X'S) H   ( 281,X'S) 
RIDE C   (  31,X'S) H   ( 311,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) 
RIDE C   (  33,X'S) H   ( 331,X'S) 
RIDE C   (  11,X'S) H   ( 112,X'S) H   ( 111,X'S) H   ( 113,X'S) 
RIDE C   (  12,X'S) H   ( 121,X'S) 
RIDE C   (  20,X'S) H   ( 201,X'S) 
RIDE C   (  21,X'S) H   ( 212,X'S) H   ( 211,X'S) H   ( 213,X'S) 
RIDE C   (  22,X'S) H   ( 222,X'S) H   ( 221,X'S) H   ( 223,X'S) 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
SAME  C(13)  C(25)  C(26)  C(27)  C(28)  C(29) AND 
CONT  C(13)  C(30)  C(31)  C(32)  C(33)  C(34) AND 
CONT  C(13)  C(29)  C(28)  C(27)  C(26)  C(25) AND 
CONT  C(13)  C(34)  C(33)  C(32)  C(31)  C(30) 
SIMU 0.01 C(13)  C(25)  C(26)  C(27)  C(28)  C(29) AND 
CONT  C(13)  C(30)  C(31)  C(32)  C(33)  C(34) AND 
CONT  C(13)  C(29)  C(28)  C(27)  C(26)  C(25) AND 
CONT  C(13)  C(34)  C(33)  C(32)  C(31)  C(30) 
DELU 0.01 C(13)  C(25)  C(26)  C(27)  C(28)  C(29) AND 
CONT  C(13)  C(30)  C(31)  C(32)  C(33)  C(34) AND 
CONT  C(13)  C(29)  C(28)  C(27)  C(26)  C(25) AND 
CONT  C(13)  C(34)  C(33)  C(32)  C(31)  C(30) 
SAME  C(38)  C(40)  C(39)  C(30) AND 
CONT  C(38)  C(39)  C(30)  C(40) AND 
CONT  C(38)  C(30)  C(40)  C(39) AND 
CONT  C(35)  C(37)  C(36)  C(25) AND 
CONT  C(35)  C(36)  C(25)  C(37) AND 
CONT  C(35)  C(25)  C(37)  C(36) 
SIMU 0.01 C(38)  C(40)  C(39)  C(30) AND 
CONT  C(38)  C(39)  C(30)  C(40) AND 
CONT  C(38)  C(30)  C(40)  C(39) AND 
CONT  C(35)  C(37)  C(36)  C(25) AND 
CONT  C(35)  C(36)  C(25)  C(37) AND 
CONT  C(35)  C(25)  C(37)  C(36) 
DELU 0.01 C(38)  C(40)  C(39)  C(30) AND 
CONT  C(38)  C(39)  C(30)  C(40) AND 
CONT  C(38)  C(30)  C(40)  C(39) AND 
CONT  C(35)  C(37)  C(36)  C(25) AND 
CONT  C(35)  C(36)  C(25)  C(37) AND 
CONT  C(35)  C(25)  C(37)  C(36) 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y+1/2,x+1/2,z+3/4
-x,-y,z+1/2
x+1/2,-y+1/2,-z+1/4
-y,-x,-z+1/2
y+1/2,-x+1/2,z+1/4
y,x,-z
-x+1/2,y+1/2,-z+3/4
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_disorder_assembly
_atom_site_disorder_group
C35 C 0.3923(14) 0.7749(13) 0.5684(2) 0.0499 0.3782 Uani D . 1 1
C36 C 0.2275(16) 0.7445(19) 0.5613(5) 0.0549 0.3782 Uani D . 1 1
C37 C 0.408(2) 0.9130(15) 0.5898(4) 0.0548 0.3782 Uani D . 1 1
C38 C 0.3481(8) 0.7499(7) 0.56036(15) 0.0484 0.6218 Uani D . 1 2
C39 C 0.1841(8) 0.7204(11) 0.5678(3) 0.0592 0.6218 Uani D . 1 2
C40 C 0.3883(11) 0.9102(8) 0.5689(3) 0.0557 0.6218 Uani D . 1 2
C25 C 0.4632(16) 0.6394(16) 0.5850(3) 0.0383 0.2450 Uani D . 1 1
C26 C 0.447(2) 0.592(2) 0.6165(3) 0.0339 0.2450 Uani D . 1 1
C27 C 0.524(4) 0.472(3) 0.6278(4) 0.0306 0.2450 Uani D . 1 1
C28 C 0.625(3) 0.401(3) 0.6089(4) 0.0289 0.2450 Uani D . 1 1
C29 C 0.653(3) 0.448(3) 0.5776(4) 0.0274 0.2450 Uani D . 1 1
C30 C 0.4470(7) 0.6414(8) 0.57920(13) 0.0375 0.7550 Uani D . 1 2
C31 C 0.4075(10) 0.6062(12) 0.61057(14) 0.0418 0.7550 Uani D . 1 2
C32 C 0.4863(12) 0.5050(12) 0.62782(13) 0.0412 0.7550 Uani D . 1 2
C33 C 0.6033(10) 0.4310(10) 0.61455(15) 0.0393 0.7550 Uani D . 1 2
C34 C 0.6511(10) 0.4629(11) 0.58349(15) 0.0326 0.7550 Uani D . 1 2
Ga1 Ga 0.50514(6) 0.50514(6) 0.5000 0.0285 1.0000 Uani S T . .
Mo2 Mo 0.30147(4) 0.30147(4) 0.5000 0.0289 1.0000 Uani S T . .
C3 C 0.2957(6) 0.3088(7) 0.45107(12) 0.0362 1.0000 Uani . . . .
C5 C 0.1374(6) 0.4556(7) 0.5023(2) 0.0477 1.0000 Uani . . . .
C7 C 0.1467(6) 0.1467(6) 0.5000 0.0541 1.0000 Uani S T . .
C10 C 0.7156(5) 0.7129(5) 0.52987(9) 0.0222 1.0000 Uani . . . .
C11 C 0.7884(7) 0.7811(7) 0.55834(10) 0.0360 1.0000 Uani . . . .
C12 C 0.7623(5) 0.7623(5) 0.500000(7) 0.0262 1.0000 Uani S T . .
C13 C 0.5721(5) 0.5700(5) 0.56624(7) 0.0271 1.0000 Uani D . . .
C20 C 0.7766(9) 0.3781(10) 0.56619(19) 0.0593 1.0000 Uani . . . .
C21 C 0.7355(11) 0.2183(12) 0.5599(3) 0.0841 1.0000 Uani . . . .
C22 C 0.9203(10) 0.3836(11) 0.5858(3) 0.0945 1.0000 Uani . . . .
O4 O 0.2882(5) 0.3061(6) 0.42400(9) 0.0513 1.0000 Uani . . . .
O6 O 0.0405(6) 0.5281(8) 0.5034(2) 0.0927 1.0000 Uani . . . .
O8 O 0.0565(5) 0.0565(5) 0.5000 0.0944 1.0000 Uani S T . .
N9 N 0.6123(5) 0.6097(4) 0.53412(8) 0.0213 1.0000 Uani . . . .
H351 H 0.4221 0.7881 0.5462 0.0562 0.3782 Uiso R . 1 1
H361 H 0.2112 0.6394 0.5614 0.0761 0.3782 Uiso R . 1 1
H363 H 0.1870 0.7870 0.5803 0.0760 0.3782 Uiso R . 1 1
H362 H 0.1805 0.7876 0.5429 0.0760 0.3782 Uiso R . 1 1
H371 H 0.5102 0.9376 0.5876 0.0769 0.3782 Uiso R . 1 1
H373 H 0.3859 0.8988 0.6121 0.0770 0.3782 Uiso R . 1 1
H372 H 0.3482 0.9918 0.5816 0.0772 0.3782 Uiso R . 1 1
H381 H 0.3762 0.7394 0.5379 0.0559 0.6218 Uiso R . 1 2
H391 H 0.1639 0.6240 0.5590 0.0881 0.6218 Uiso R . 1 2
H393 H 0.1552 0.7224 0.5900 0.0880 0.6218 Uiso R . 1 2
H392 H 0.1289 0.7937 0.5562 0.0879 0.6218 Uiso R . 1 2
H401 H 0.4920 0.9283 0.5666 0.0800 0.6218 Uiso R . 1 2
H403 H 0.3588 0.9185 0.5909 0.0802 0.6218 Uiso R . 1 2
H402 H 0.3326 0.9772 0.5558 0.0800 0.6218 Uiso R . 1 2
H261 H 0.3841 0.6421 0.6303 0.0391 0.2450 Uiso R . 1 1
H271 H 0.5064 0.4374 0.6483 0.0361 0.2450 Uiso R . 1 1
H281 H 0.6751 0.3191 0.6169 0.0340 0.2450 Uiso R . 1 1
H311 H 0.3272 0.6533 0.6201 0.0492 0.7550 Uiso R . 1 2
H321 H 0.4596 0.4849 0.6490 0.0481 0.7550 Uiso R . 1 2
H331 H 0.6517 0.3584 0.6262 0.0461 0.7550 Uiso R . 1 2
H112 H 0.8322 0.7080 0.5718 0.0561 1.0000 Uiso R . . .
H111 H 0.7180 0.8348 0.5707 0.0561 1.0000 Uiso R . . .
H113 H 0.8643 0.8482 0.5514 0.0562 1.0000 Uiso R . . .
H121 H 0.8351 0.8351 0.5000 0.0324 1.0000 Uiso RS . . .
H212 H 0.8183 0.1662 0.5510 0.1201 1.0000 Uiso R . . .
H211 H 0.7049 0.1729 0.5797 0.1201 1.0000 Uiso R . . .
H213 H 0.6546 0.2162 0.5450 0.1199 1.0000 Uiso R . . .
H222 H 0.9985 0.3377 0.5741 0.1320 1.0000 Uiso R . . .
H221 H 0.9028 0.3298 0.6054 0.1321 1.0000 Uiso R . . .
H223 H 0.9459 0.4844 0.5907 0.1318 1.0000 Uiso R . . .
H201 H 0.7988 0.4249 0.5457 0.0740 1.0000 Uiso R . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Co 0.3494 0.9721 12.2841 4.2791 7.3409 0.2784 4.0034 13.5359 2.3488 71.1692
1.0118 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ga 0.2307 1.6083 15.2354 3.0669 6.7006 0.2412 4.3591 10.7805 2.9623 61.4135
1.7189 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Mo -1.6832 0.6857 3.7025 0.2772 17.2356 1.0958 12.8876 11.0040 3.7429 61.6584
4.3875 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C36 . C35 C37 . 110.20(6) yes
C36 . C35 C25 . 110.21(6) yes
C37 . C35 C25 . 110.20(6) yes
C36 . C35 H351 . 96.0 no
C37 . C35 H351 . 115.3 no
C25 . C35 H351 . 114.0 no
C35 . C36 H361 . 108.9 no
C35 . C36 H363 . 97.9 no
H361 . C36 H363 . 109.4 no
C35 . C36 H362 . 120.7 no
H361 . C36 H362 . 109.8 no
H363 . C36 H362 . 109.4 no
C35 . C37 H371 . 102.7 no
C35 . C37 H373 . 115.7 no
H371 . C37 H373 . 109.1 no
C35 . C37 H372 . 110.1 no
H371 . C37 H372 . 109.7 no
H373 . C37 H372 . 109.2 no
C39 . C38 C40 . 110.19(6) yes
C39 . C38 C30 . 110.21(6) yes
C40 . C38 C30 . 110.20(6) yes
C39 . C38 H381 . 115.3 no
C40 . C38 H381 . 104.6 no
C30 . C38 H381 . 106.1 no
C38 . C39 H391 . 105.3 no
C38 . C39 H393 . 116.9 no
H391 . C39 H393 . 109.4 no
C38 . C39 H392 . 106.2 no
H391 . C39 H392 . 109.5 no
H393 . C39 H392 . 109.4 no
C38 . C40 H401 . 111.7 no
C38 . C40 H403 . 103.2 no
H401 . C40 H403 . 110.8 no
C38 . C40 H402 . 109.9 no
H401 . C40 H402 . 110.5 no
H403 . C40 H402 . 110.5 no
C35 . C25 C26 . 128.6(7) yes
C35 . C25 C13 . 113.4(7) yes
C26 . C25 C13 . 117.41(7) yes
C25 . C26 C27 . 120.92(7) yes
C25 . C26 H261 . 119.8 no
C27 . C26 H261 . 119.3 no
C26 . C27 C28 . 121.19(7) yes
C26 . C27 H271 . 119.6 no
C28 . C27 H271 . 119.2 no
C27 . C28 C29 . 120.92(7) yes
C27 . C28 H281 . 119.7 no
C29 . C28 H281 . 119.4 no
C28 . C29 C13 . 117.43(7) yes
C28 . C29 C20 . 109.5(10) yes
C13 . C29 C20 . 132.0(10) yes
C38 . C30 C31 . 118.4(4) yes
C38 . C30 C13 . 124.1(4) yes
C31 . C30 C13 . 117.46(6) yes
C30 . C31 C32 . 120.95(6) yes
C30 . C31 H311 . 119.7 no
C32 . C31 H311 . 119.3 no
C31 . C32 C33 . 121.21(6) yes
C31 . C32 H321 . 119.6 no
C33 . C32 H321 . 119.2 no
C32 . C33 C34 . 120.94(6) yes
C32 . C33 H331 . 119.9 no
C34 . C33 H331 . 119.2 no
C33 . C34 C13 . 117.45(6) yes
C33 . C34 C20 . 123.9(4) yes
C13 . C34 C20 . 118.5(4) yes
N9 7_556 Ga1 Mo2 . 133.57(10) yes
N9 7_556 Ga1 N9 . 92.86(19) yes
Mo2 . Ga1 N9 . 133.57(10) yes
Ga1 . Mo2 C3 7_556 89.73(14) yes
Ga1 . Mo2 C5 7_556 91.79(18) yes
C3 7_556 Mo2 C5 7_556 90.4(3) yes
Ga1 . Mo2 C3 . 89.73(14) yes
C3 7_556 Mo2 C3 . 179.5(3) yes
C5 7_556 Mo2 C3 . 89.7(3) yes
Ga1 . Mo2 C5 . 91.79(18) yes
C3 7_556 Mo2 C5 . 89.7(3) yes
C5 7_556 Mo2 C5 . 176.4(4) yes
C3 . Mo2 C5 . 90.4(3) yes
Ga1 . Mo2 C7 . 179.994 yes
C3 7_556 Mo2 C7 . 90.27(14) yes
C5 7_556 Mo2 C7 . 88.21(18) yes
C3 . Mo2 C7 . 90.27(14) yes
C5 . Mo2 C7 . 88.21(18) yes
Mo2 . C3 O4 . 176.3(5) yes
Mo2 . C5 O6 . 173.6(7) yes
Mo2 . C7 O8 . 179.990 yes
C11 . C10 C12 . 116.6(4) yes
C11 . C10 N9 . 119.6(4) yes
C12 . C10 N9 . 123.9(4) yes
C10 . C11 H112 . 111.5 no
C10 . C11 H111 . 110.3 no
H112 . C11 H111 . 108.1 no
C10 . C11 H113 . 109.6 no
H112 . C11 H113 . 108.6 no
H111 . C11 H113 . 108.6 no
C10 . C12 C10 7_556 127.5(5) yes
C10 . C12 H121 . 116.2 no
C10 7_556 C12 H121 . 116.2 no
C29 . C13 C25 . 121.86(7) yes
C29 . C13 N9 . 112.3(5) yes
C25 . C13 N9 . 125.8(6) yes
C30 . C13 C34 . 121.88(6) yes
C30 . C13 N9 . 116.5(4) yes
C34 . C13 N9 . 121.6(4) yes
C29 . C20 C21 . 107.5(18) yes
C29 . C20 C22 . 119.2(17) yes
C21 . C20 C22 . 109.3(6) yes
C29 . C20 H201 . 105.9 no
C21 . C20 H201 . 108.3 no
C22 . C20 H201 . 106.2 no
C34 . C20 C21 . 111.9(8) yes
C34 . C20 C22 . 110.8(8) yes
C21 . C20 C22 . 109.3(6) yes
C34 . C20 H201 . 110.1 no
C21 . C20 H201 . 108.3 no
C22 . C20 H201 . 106.2 no
C20 . C21 H212 . 110.1 no
C20 . C21 H211 . 109.3 no
H212 . C21 H211 . 110.3 no
C20 . C21 H213 . 108.5 no
H212 . C21 H213 . 109.4 no
H211 . C21 H213 . 109.2 no
C20 . C22 H222 . 109.8 no
C20 . C22 H221 . 107.2 no
H222 . C22 H221 . 109.6 no
C20 . C22 H223 . 110.3 no
H222 . C22 H223 . 110.0 no
H221 . C22 H223 . 109.9 no
C13 . N9 Ga1 . 115.5(3) yes
C13 . N9 C10 . 118.5(3) yes
Ga1 . N9 C10 . 125.9(3) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C35 C36 . 1.551(5) yes
C35 C37 . 1.548(5) yes
C35 C25 . 1.553(5) yes
C35 H351 . 0.978 no
C36 H361 . 0.966 no
C36 H363 . 0.961 no
C36 H362 . 0.964 no
C37 H371 . 0.960 no
C37 H373 . 0.961 no
C37 H372 . 0.961 no
C38 C39 . 1.546(5) yes
C38 C40 . 1.543(5) yes
C38 C30 . 1.550(5) yes
C38 H381 . 0.980 no
C39 H391 . 0.966 no
C39 H393 . 0.968 no
C39 H392 . 0.966 no
C40 H401 . 0.961 no
C40 H403 . 0.964 no
C40 H402 . 0.963 no
C25 C26 . 1.400(6) yes
C25 C13 . 1.411(6) yes
C26 C27 . 1.375(6) yes
C26 H261 . 0.931 no
C27 C28 . 1.373(6) yes
C27 H271 . 0.932 no
C28 C29 . 1.402(6) yes
C28 H281 . 0.930 no
C29 C13 . 1.415(6) yes
C29 C20 . 1.373(13) yes
C30 C31 . 1.399(4) yes
C30 C13 . 1.417(5) yes
C31 C32 . 1.371(5) yes
C31 H311 . 0.935 no
C32 C33 . 1.374(5) yes
C32 H321 . 0.936 no
C33 C34 . 1.402(4) yes
C33 H331 . 0.932 no
C34 C13 . 1.408(5) yes
C34 C20 . 1.555(9) yes
Ga1 N9 7_556 1.973(3) yes
Ga1 Mo2 . 2.6162(10) yes
Ga1 N9 . 1.973(3) yes
Mo2 C3 7_556 2.051(5) yes
Mo2 C5 7_556 2.047(6) yes
Mo2 C3 . 2.051(5) yes
Mo2 C5 . 2.047(6) yes
Mo2 C7 . 1.988(8) yes
C3 O4 . 1.136(6) yes
C5 O6 . 1.100(7) yes
C7 O8 . 1.159(10) yes
C10 C11 . 1.498(5) yes
C10 C12 . 1.395(5) yes
C10 N9 . 1.338(5) yes
C11 H112 . 0.958 no
C11 H111 . 0.957 no
C11 H113 . 0.965 no
C12 H121 . 0.936 no
C13 N9 . 1.440(4) yes
C13 N9 . 1.440(4) yes
C20 C21 . 1.521(13) yes
C20 C22 . 1.544(11) yes
C20 H201 . 0.979 no
C20 C21 . 1.521(13) yes
C20 C22 . 1.544(11) yes
C20 H201 . 0.979 no
C21 H212 . 0.965 no
C21 H211 . 0.965 no
C21 H213 . 0.965 no
C22 H222 . 0.960 no
C22 H221 . 0.967 no
C22 H223 . 0.966 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C39 H363 C37 120.5(16) 0.801 2.345 2.837(15) yes
