#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:36:03 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179118 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/80/4308046.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_4308046
loop_
_publ_author_name
'Dong Guo'
'James K. McCusker'
_publ_contact_author_address
;
Department of Chemistry
Michigan State University
East Lansing, MI 48824
USA
;
_publ_contact_author_email       jkm@cem.msu.edu
_publ_contact_author_fax         '(517) 353-1793'
_publ_contact_author_name        'Dr. James K. McCusker'
_publ_contact_author_phone       '(517) 355-9715 ext.106'
_publ_section_title
;
Spin Exchange Effects on the Physicochemical Properties of
Tetraoxolene-Bridged Bimetallic Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3257
_journal_page_last               3274
_journal_paper_doi               10.1021/ic070005y
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C68 H84 B2 Cl2 Cr Ga N8 O6'
_chemical_formula_weight         1323.67
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.149(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.646(6)
_cell_length_b                   9.668(4)
_cell_length_c                   25.117(10)
_cell_measurement_reflns_used    888
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.440
_cell_measurement_theta_min      2.665
_cell_volume                     3295(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1154
_diffrn_reflns_av_sigmaI/netI    0.0822
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            31578
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    0.712
_exptl_absorpt_correction_T_max  0.898
_exptl_absorpt_correction_T_min  0.748
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   PSI-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1390
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.424
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       0.0041(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         5801
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0426
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0359P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0844
_refine_ls_wR_factor_ref         0.0906
_reflns_number_gt                3852
_reflns_number_total             5801
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic070005ysi20070102_112159_2.cif
_cod_data_source_block           complex_3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3294(2)
_cod_database_code               4308046
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.60981(3) 1.82979(4) -0.552793(14) 0.02374(13) Uani 0.50 1 d P . .
Cr1 Cr 0.60981(3) 1.82979(4) -0.552793(14) 0.02374(13) Uani 0.50 1 d P . .
Cl1 Cl 0.44461(6) 1.66005(7) -0.39922(3) 0.03282(19) Uani 1 1 d . . .
O1 O 0.53962(13) 1.78020(18) -0.49235(7) 0.0255(5) Uani 1 1 d . . .
O2 O 0.59152(14) 1.64146(17) -0.57640(7) 0.0260(5) Uani 1 1 d . . .
N1 N 0.63302(16) 2.0302(2) -0.52498(9) 0.0268(6) Uani 1 1 d . . .
H1C H 0.6441 2.0285 -0.4890 0.032 Uiso 1 1 d R . .
H1D H 0.5859 2.0951 -0.5316 0.032 Uiso 1 1 d R . .
N2 N 0.49214(16) 1.8805(2) -0.60895(9) 0.0274(6) Uani 1 1 d . . .
H2C H 0.4643 1.8005 -0.6210 0.033 Uiso 1 1 d R . .
H2D H 0.4462 1.9432 -0.6023 0.033 Uiso 1 1 d R . .
N3 N 0.75138(18) 1.7642(2) -0.51561(9) 0.0368(7) Uani 1 1 d . . .
H3C H 0.7449 1.6721 -0.5121 0.044 Uiso 1 1 d R . .
H3D H 0.7722 1.8123 -0.4859 0.044 Uiso 1 1 d R . .
N4 N 0.69552(16) 1.8926(2) -0.61239(9) 0.0242(5) Uani 1 1 d . . .
C3 C 0.5301(2) 1.9420(3) -0.65719(11) 0.0297(7) Uani 1 1 d . . .
H1A H 0.5362 2.0414 -0.6530 0.036 Uiso 1 1 calc R . .
H1B H 0.4845 1.9232 -0.6887 0.036 Uiso 1 1 calc R . .
C4 C 0.6297(2) 1.8792(3) -0.66376(11) 0.0281(7) Uani 1 1 d . . .
H2A H 0.6219 1.7823 -0.6734 0.034 Uiso 1 1 calc R . .
H2B H 0.6590 1.9264 -0.6922 0.034 Uiso 1 1 calc R . .
C1 C 0.7240(2) 2.0854(3) -0.54494(11) 0.0296(7) Uani 1 1 d . . .
H3A H 0.7816 2.0509 -0.5229 0.036 Uiso 1 1 calc R . .
H3B H 0.7244 2.1855 -0.5428 0.036 Uiso 1 1 calc R . .
C2 C 0.7277(2) 2.0399(3) -0.60309(11) 0.0304(7) Uani 1 1 d . . .
H4A H 0.6853 2.0998 -0.6264 0.036 Uiso 1 1 calc R . .
H4B H 0.7944 2.0503 -0.6124 0.036 Uiso 1 1 calc R . .
C5 C 0.8283(2) 1.7858(4) -0.55372(13) 0.0490(9) Uani 1 1 d . . .
H5A H 0.8643 1.8706 -0.5447 0.059 Uiso 1 1 calc R . .
H5B H 0.8748 1.7096 -0.5507 0.059 Uiso 1 1 calc R . .
C6 C 0.7796(2) 1.7943(3) -0.60965(12) 0.0388(8) Uani 1 1 d . . .
H6A H 0.8269 1.8251 -0.6333 0.047 Uiso 1 1 calc R . .
H6B H 0.7561 1.7034 -0.6214 0.047 Uiso 1 1 calc R . .
C7 C 0.47320(19) 1.5709(3) -0.45614(10) 0.0201(6) Uani 1 1 d . . .
C8 C 0.51924(19) 1.6414(3) -0.49501(10) 0.0223(6) Uani 1 1 d . . .
C9 C 0.54674(19) 1.5698(3) -0.53976(10) 0.0222(6) Uani 1 1 d . . .
B1 B 0.5317(2) 1.0586(3) -0.16134(12) 0.0250(8) Uani 1 1 d . . .
C10 C 0.6988(3) 1.2064(4) -0.26873(12) 0.0473(9) Uani 1 1 d . . .
H10A H 0.7579 1.1837 -0.2819 0.057 Uiso 1 1 calc R . .
C11 C 0.6651(2) 1.1266(3) -0.22860(11) 0.0338(8) Uani 1 1 d . . .
H11A H 0.7025 1.0510 -0.2156 0.041 Uiso 1 1 calc R . .
C12 C 0.5768(2) 1.1551(3) -0.20680(10) 0.0263(7) Uani 1 1 d . . .
C13 C 0.5247(2) 1.2701(3) -0.22907(12) 0.0350(8) Uani 1 1 d . . .
H13A H 0.4651 1.2930 -0.2165 0.042 Uiso 1 1 calc R . .
C14 C 0.5580(3) 1.3514(3) -0.26898(13) 0.0488(9) Uani 1 1 d . . .
H14A H 0.5214 1.4275 -0.2822 0.059 Uiso 1 1 calc R . .
C15 C 0.6456(3) 1.3189(4) -0.28915(13) 0.0540(10) Uani 1 1 d . . .
H15A H 0.6681 1.3724 -0.3161 0.065 Uiso 1 1 calc R . .
C16 C 0.4507(2) 1.2930(4) -0.01872(13) 0.0443(9) Uani 1 1 d . . .
H16A H 0.4356 1.3392 0.0118 0.053 Uiso 1 1 calc R . .
C17 C 0.4252(2) 1.1570(4) -0.02663(12) 0.0433(8) Uani 1 1 d . . .
H17A H 0.3924 1.1102 -0.0015 0.052 Uiso 1 1 calc R . .
C18 C 0.4484(2) 1.0891(3) -0.07231(11) 0.0362(8) Uani 1 1 d . . .
H18A H 0.4305 0.9967 -0.0769 0.043 Uiso 1 1 calc R . .
C19 C 0.4977(2) 1.1531(3) -0.11201(11) 0.0266(7) Uani 1 1 d . . .
C20 C 0.5220(2) 1.2909(3) -0.10241(12) 0.0359(8) Uani 1 1 d . . .
H20A H 0.5547 1.3387 -0.1274 0.043 Uiso 1 1 calc R . .
C21 C 0.4989(2) 1.3605(3) -0.05651(14) 0.0460(9) Uani 1 1 d . . .
H21A H 0.5163 1.4529 -0.0515 0.055 Uiso 1 1 calc R . .
C22 C 0.2621(2) 0.9388(3) -0.21948(12) 0.0372(8) Uani 1 1 d . . .
H22A H 0.1973 0.9649 -0.2164 0.045 Uiso 1 1 calc R . .
C23 C 0.2806(2) 0.8324(3) -0.25359(13) 0.0429(8) Uani 1 1 d . . .
H23A H 0.2290 0.7857 -0.2730 0.051 Uiso 1 1 calc R . .
C24 C 0.3773(2) 0.7965(3) -0.25849(12) 0.0375(8) Uani 1 1 d . . .
H24A H 0.3911 0.7248 -0.2812 0.045 Uiso 1 1 calc R . .
C25 C 0.4544(2) 0.8678(3) -0.22927(11) 0.0318(7) Uani 1 1 d . . .
H25A H 0.5189 0.8437 -0.2340 0.038 Uiso 1 1 calc R . .
C26 C 0.4389(2) 0.9742(3) -0.19312(11) 0.0269(7) Uani 1 1 d . . .
C27 C 0.3389(2) 1.0073(3) -0.18969(11) 0.0305(7) Uani 1 1 d . . .
H27A H 0.3240 1.0777 -0.1666 0.037 Uiso 1 1 calc R . .
C28 C 0.7675(2) 0.7953(3) -0.07405(12) 0.0403(9) Uani 1 1 d . . .
H28A H 0.8173 0.7428 -0.0557 0.048 Uiso 1 1 calc R . .
C29 C 0.6854(2) 0.7321(3) -0.09896(12) 0.0395(8) Uani 1 1 d . . .
H29A H 0.6792 0.6364 -0.0974 0.047 Uiso 1 1 calc R . .
C30 C 0.6103(2) 0.8112(3) -0.12682(11) 0.0311(7) Uani 1 1 d . . .
H30A H 0.5544 0.7666 -0.1429 0.037 Uiso 1 1 calc R . .
C31 C 0.6168(2) 0.9549(3) -0.13111(10) 0.0256(7) Uani 1 1 d . . .
C32 C 0.7020(2) 1.0133(3) -0.10423(11) 0.0320(7) Uani 1 1 d . . .
H32A H 0.7090 1.1090 -0.1052 0.038 Uiso 1 1 calc R . .
C33 C 0.7764(2) 0.9372(3) -0.07625(11) 0.0354(8) Uani 1 1 d . . .
H33A H 0.8316 0.9811 -0.0591 0.043 Uiso 1 1 calc R . .
O100 O 0.65822(15) 1.9113(2) -0.41281(8) 0.0405(6) Uani 1 1 d . . .
H100 H 0.6337 1.8354 -0.4250 0.061 Uiso 1 1 d R . .
C100 C 0.6930(2) 1.8718(3) -0.35851(12) 0.0483(9) Uani 1 1 d . . .
H10D H 0.7589 1.8362 -0.3574 0.058 Uiso 1 1 calc R . .
H10B H 0.6505 1.8018 -0.3465 0.058 Uiso 1 1 calc R . .
H10C H 0.6927 1.9511 -0.3355 0.058 Uiso 1 1 calc R . .
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'
B B 0.0013 0.0007 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 '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'
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
O2 Ga1 O1 87.05(7) . . ?
O2 Ga1 N1 177.89(9) . . ?
O1 Ga1 N1 92.16(8) . . ?
O2 Ga1 N2 87.06(8) . . ?
O1 Ga1 N2 100.31(9) . . ?
N1 Ga1 N2 95.00(9) . . ?
O2 Ga1 N4 96.81(8) . . ?
O1 Ga1 N4 174.35(8) . . ?
N1 Ga1 N4 83.83(9) . . ?
N2 Ga1 N4 84.04(9) . . ?
O2 Ga1 N3 86.31(9) . . ?
O1 Ga1 N3 94.77(9) . . ?
N1 Ga1 N3 91.81(9) . . ?
N2 Ga1 N3 163.18(9) . . ?
N4 Ga1 N3 81.42(9) . . ?
C8 O1 Ga1 108.57(15) . . ?
C9 O2 Ga1 109.21(15) . . ?
C1 N1 Ga1 108.93(16) . . ?
C1 N1 H1C 106.8 . . ?
Ga1 N1 H1C 108.9 . . ?
C1 N1 H1D 107.0 . . ?
Ga1 N1 H1D 120.5 . . ?
H1C N1 H1D 103.8 . . ?
C3 N2 Ga1 109.58(16) . . ?
C3 N2 H2C 103.9 . . ?
Ga1 N2 H2C 107.0 . . ?
C3 N2 H2D 101.0 . . ?
Ga1 N2 H2D 122.4 . . ?
H2C N2 H2D 111.3 . . ?
C5 N3 Ga1 109.72(17) . . ?
C5 N3 H3C 106.3 . . ?
Ga1 N3 H3C 103.9 . . ?
C5 N3 H3D 106.0 . . ?
Ga1 N3 H3D 113.4 . . ?
H3C N3 H3D 117.2 . . ?
C6 N4 C4 111.9(2) . . ?
C6 N4 C2 112.9(2) . . ?
C4 N4 C2 110.8(2) . . ?
C6 N4 Ga1 105.67(17) . . ?
C4 N4 Ga1 105.23(16) . . ?
C2 N4 Ga1 109.97(16) . . ?
N2 C3 C4 108.8(2) . . ?
N2 C3 H1A 109.9 . . ?
C4 C3 H1A 109.9 . . ?
N2 C3 H1B 109.9 . . ?
C4 C3 H1B 109.9 . . ?
H1A C3 H1B 108.3 . . ?
N4 C4 C3 109.5(2) . . ?
N4 C4 H2A 109.8 . . ?
C3 C4 H2A 109.8 . . ?
N4 C4 H2B 109.8 . . ?
C3 C4 H2B 109.8 . . ?
H2A C4 H2B 108.2 . . ?
N1 C1 C2 109.4(2) . . ?
N1 C1 H3A 109.8 . . ?
C2 C1 H3A 109.8 . . ?
N1 C1 H3B 109.8 . . ?
C2 C1 H3B 109.8 . . ?
H3A C1 H3B 108.2 . . ?
N4 C2 C1 112.5(2) . . ?
N4 C2 H4A 109.1 . . ?
C1 C2 H4A 109.1 . . ?
N4 C2 H4B 109.1 . . ?
C1 C2 H4B 109.1 . . ?
H4A C2 H4B 107.8 . . ?
C6 C5 N3 109.6(3) . . ?
C6 C5 H5A 109.8 . . ?
N3 C5 H5A 109.8 . . ?
C6 C5 H5B 109.8 . . ?
N3 C5 H5B 109.8 . . ?
H5A C5 H5B 108.2 . . ?
N4 C6 C5 110.0(2) . . ?
N4 C6 H6A 109.7 . . ?
C5 C6 H6A 109.7 . . ?
N4 C6 H6B 109.7 . . ?
C5 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
C9 C7 C8 121.8(2) 3_684 . ?
C9 C7 Cl1 119.0(2) 3_684 . ?
C8 C7 Cl1 119.2(2) . . ?
O1 C8 C7 123.3(2) . . ?
O1 C8 C9 116.8(2) . . ?
C7 C8 C9 119.9(2) . . ?
O2 C9 C7 123.5(2) . 3_684 ?
O2 C9 C8 118.2(2) . . ?
C7 C9 C8 118.4(2) 3_684 . ?
C26 B1 C12 105.8(2) . . ?
C26 B1 C19 112.1(2) . . ?
C12 B1 C19 111.4(2) . . ?
C26 B1 C31 112.9(2) . . ?
C12 B1 C31 111.5(2) . . ?
C19 B1 C31 103.4(2) . . ?
C15 C10 C11 120.5(3) . . ?
C15 C10 H10A 119.8 . . ?
C11 C10 H10A 119.8 . . ?
C10 C11 C12 122.7(3) . . ?
C10 C11 H11A 118.7 . . ?
C12 C11 H11A 118.7 . . ?
C13 C12 C11 114.8(3) . . ?
C13 C12 B1 121.0(3) . . ?
C11 C12 B1 124.1(3) . . ?
C14 C13 C12 123.1(3) . . ?
C14 C13 H13A 118.5 . . ?
C12 C13 H13A 118.5 . . ?
C15 C14 C13 119.9(3) . . ?
C15 C14 H14A 120.1 . . ?
C13 C14 H14A 120.1 . . ?
C10 C15 C14 119.0(3) . . ?
C10 C15 H15A 120.5 . . ?
C14 C15 H15A 120.5 . . ?
C17 C16 C21 119.2(3) . . ?
C17 C16 H16A 120.4 . . ?
C21 C16 H16A 120.4 . . ?
C16 C17 C18 119.8(3) . . ?
C16 C17 H17A 120.1 . . ?
C18 C17 H17A 120.1 . . ?
C17 C18 C19 123.2(3) . . ?
C17 C18 H18A 118.4 . . ?
C19 C18 H18A 118.4 . . ?
C20 C19 C18 115.0(3) . . ?
C20 C19 B1 125.6(2) . . ?
C18 C19 B1 119.0(3) . . ?
C19 C20 C21 122.3(3) . . ?
C19 C20 H20A 118.9 . . ?
C21 C20 H20A 118.9 . . ?
C16 C21 C20 120.4(3) . . ?
C16 C21 H21A 119.8 . . ?
C20 C21 H21A 119.8 . . ?
C23 C22 C27 120.8(3) . . ?
C23 C22 H22A 119.6 . . ?
C27 C22 H22A 119.6 . . ?
C22 C23 C24 118.9(3) . . ?
C22 C23 H23A 120.5 . . ?
C24 C23 H23A 120.5 . . ?
C23 C24 C25 120.0(3) . . ?
C23 C24 H24A 120.0 . . ?
C25 C24 H24A 120.0 . . ?
C24 C25 C26 122.9(3) . . ?
C24 C25 H25A 118.5 . . ?
C26 C25 H25A 118.5 . . ?
C25 C26 C27 114.8(3) . . ?
C25 C26 B1 121.1(2) . . ?
C27 C26 B1 123.9(3) . . ?
C22 C27 C26 122.5(3) . . ?
C22 C27 H27A 118.8 . . ?
C26 C27 H27A 118.8 . . ?
C29 C28 C33 119.8(3) . . ?
C29 C28 H28A 120.1 . . ?
C33 C28 H28A 120.1 . . ?
C28 C29 C30 120.2(3) . . ?
C28 C29 H29A 119.9 . . ?
C30 C29 H29A 119.9 . . ?
C31 C30 C29 122.1(3) . . ?
C31 C30 H30A 119.0 . . ?
C29 C30 H30A 119.0 . . ?
C30 C31 C32 114.9(3) . . ?
C30 C31 B1 126.1(3) . . ?
C32 C31 B1 118.8(3) . . ?
C33 C32 C31 123.8(3) . . ?
C33 C32 H32A 118.1 . . ?
C31 C32 H32A 118.1 . . ?
C28 C33 C32 119.2(3) . . ?
C28 C33 H33A 120.4 . . ?
C32 C33 H33A 120.4 . . ?
C100 O100 H100 100.8 . . ?
O100 C100 H10D 109.5 . . ?
O100 C100 H10B 109.5 . . ?
H10D C100 H10B 109.5 . . ?
O100 C100 H10C 109.5 . . ?
H10D C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
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 O2 1.9228(18) . ?
Ga1 O1 1.9400(19) . ?
Ga1 N1 2.073(2) . ?
Ga1 N2 2.079(2) . ?
Ga1 N4 2.086(2) . ?
Ga1 N3 2.149(2) . ?
Cl1 C7 1.749(3) . ?
O1 C8 1.370(3) . ?
O2 C9 1.349(3) . ?
N1 C1 1.487(3) . ?
N1 H1C 0.9003 . ?
N1 H1D 0.9001 . ?
N2 C3 1.491(3) . ?
N2 H2C 0.9000 . ?
N2 H2D 0.9000 . ?
N3 C5 1.509(4) . ?
N3 H3C 0.9000 . ?
N3 H3D 0.9000 . ?
N4 C6 1.486(3) . ?
N4 C4 1.496(3) . ?
N4 C2 1.501(3) . ?
C3 C4 1.514(4) . ?
C3 H1A 0.9700 . ?
C3 H1B 0.9700 . ?
C4 H2A 0.9700 . ?
C4 H2B 0.9700 . ?
C1 C2 1.531(4) . ?
C1 H3A 0.9700 . ?
C1 H3B 0.9700 . ?
C2 H4A 0.9700 . ?
C2 H4B 0.9700 . ?
C5 C6 1.491(4) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C9 1.389(4) 3_684 ?
C7 C8 1.394(4) . ?
C8 C9 1.405(4) . ?
C9 C7 1.389(4) 3_684 ?
B1 C26 1.641(4) . ?
B1 C12 1.644(4) . ?
B1 C19 1.646(4) . ?
B1 C31 1.655(4) . ?
C10 C15 1.377(5) . ?
C10 C11 1.387(4) . ?
C10 H10A 0.9300 . ?
C11 C12 1.402(4) . ?
C11 H11A 0.9300 . ?
C12 C13 1.403(4) . ?
C13 C14 1.388(4) . ?
C13 H13A 0.9300 . ?
C14 C15 1.383(5) . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
C16 C17 1.369(4) . ?
C16 C21 1.376(4) . ?
C16 H16A 0.9300 . ?
C17 C18 1.388(4) . ?
C17 H17A 0.9300 . ?
C18 C19 1.404(4) . ?
C18 H18A 0.9300 . ?
C19 C20 1.387(4) . ?
C20 C21 1.399(4) . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9300 . ?
C22 C23 1.379(4) . ?
C22 C27 1.389(4) . ?
C22 H22A 0.9300 . ?
C23 C24 1.382(4) . ?
C23 H23A 0.9300 . ?
C24 C25 1.399(4) . ?
C24 H24A 0.9300 . ?
C25 C26 1.403(4) . ?
C25 H25A 0.9300 . ?
C26 C27 1.413(4) . ?
C27 H27A 0.9300 . ?
C28 C29 1.369(4) . ?
C28 C33 1.378(4) . ?
C28 H28A 0.9300 . ?
C29 C30 1.404(4) . ?
C29 H29A 0.9300 . ?
C30 C31 1.397(4) . ?
C30 H30A 0.9300 . ?
C31 C32 1.399(4) . ?
C32 C33 1.383(4) . ?
C32 H32A 0.9300 . ?
C33 H33A 0.9300 . ?
O100 C100 1.447(3) . ?
O100 H100 0.8500 . ?
C100 H10D 0.9600 . ?
C100 H10B 0.9600 . ?
C100 H10C 0.9600 . ?
