#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:36:03 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179118 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/80/4308045.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_4308045
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 Ga2 N8 O6'
_chemical_formula_weight         1341.39
_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                 96.093(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.6041(17)
_cell_length_b                   9.6219(12)
_cell_length_c                   25.158(3)
_cell_measurement_reflns_used    821
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      21.908
_cell_measurement_theta_min      2.671
_cell_volume                     3274.5(7)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0945
_diffrn_reflns_av_sigmaI/netI    0.0932
_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            31855
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    0.962
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.664
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1404
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.651
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.913
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         5756
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.913
_refine_ls_R_factor_all          0.0960
_refine_ls_R_factor_gt           0.0465
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0433P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0880
_refine_ls_wR_factor_ref         0.0980
_reflns_number_gt                3541
_reflns_number_total             5756
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic070005ysi20070102_112159_1.cif
_cod_data_source_block           complex_1
_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_database_code               4308045
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 0.89116(3) 0.32955(4) 0.553317(15) 0.02479(13) Uani 1 1 d . . .
Cl1 Cl 1.05433(8) 0.16092(11) 0.39950(4) 0.0461(3) Uani 1 1 d . . .
O1 O 0.95993(17) 0.2819(2) 0.49246(9) 0.0265(6) Uani 1 1 d . . .
O2 O 0.90773(18) 0.1400(2) 0.57672(9) 0.0273(6) Uani 1 1 d . . .
N1 N 0.8676(2) 0.5289(3) 0.52446(11) 0.0280(7) Uani 1 1 d . . .
H1A H 0.9201 0.5828 0.5352 0.034 Uiso 1 1 calc R . .
H1B H 0.8597 0.5279 0.4885 0.034 Uiso 1 1 calc R . .
N2 N 1.0086(2) 0.3812(3) 0.61005(11) 0.0275(8) Uani 1 1 d . . .
H2A H 1.0439 0.3045 0.6197 0.033 Uiso 1 1 calc R . .
H2B H 1.0486 0.4423 0.5959 0.033 Uiso 1 1 calc R . .
N3 N 0.7464(2) 0.2642(3) 0.51669(12) 0.0367(9) Uani 1 1 d . . .
H3A H 0.7302 0.3130 0.4865 0.044 Uiso 1 1 calc R . .
H3B H 0.7482 0.1736 0.5080 0.044 Uiso 1 1 calc R . .
N4 N 0.8045(2) 0.3936(3) 0.61303(11) 0.0253(7) Uani 1 1 d . . .
C1 C 0.7782(3) 0.5855(4) 0.54498(15) 0.0360(10) Uani 1 1 d . . .
H1C H 0.7200 0.5523 0.5230 0.043 Uiso 1 1 calc R . .
H1D H 0.7790 0.6861 0.5428 0.043 Uiso 1 1 calc R . .
C2 C 0.7724(3) 0.5417(4) 0.60291(14) 0.0304(9) Uani 1 1 d . . .
H2C H 0.8141 0.6025 0.6264 0.037 Uiso 1 1 calc R . .
H2D H 0.7049 0.5525 0.6115 0.037 Uiso 1 1 calc R . .
C3 C 0.9700(3) 0.4431(4) 0.65762(14) 0.0296(9) Uani 1 1 d . . .
H3C H 0.9642 0.5431 0.6533 0.036 Uiso 1 1 calc R . .
H3D H 1.0151 0.4242 0.6893 0.036 Uiso 1 1 calc R . .
C4 C 0.8700(3) 0.3811(4) 0.66374(14) 0.0285(9) Uani 1 1 d . . .
H4A H 0.8776 0.2838 0.6735 0.034 Uiso 1 1 calc R . .
H4B H 0.8405 0.4288 0.6921 0.034 Uiso 1 1 calc R . .
C5 C 0.6708(3) 0.2871(4) 0.55446(16) 0.0448(12) Uani 1 1 d . . .
H5A H 0.6238 0.2109 0.5517 0.054 Uiso 1 1 calc R . .
H5B H 0.6350 0.3724 0.5453 0.054 Uiso 1 1 calc R . .
C6 C 0.7199(3) 0.2962(4) 0.61031(15) 0.0377(11) Uani 1 1 d . . .
H6A H 0.6726 0.3279 0.6339 0.045 Uiso 1 1 calc R . .
H6B H 0.7430 0.2048 0.6222 0.045 Uiso 1 1 calc R . .
C7 C 1.0266(3) 0.0725(4) 0.45624(13) 0.0226(8) Uani 1 1 d . . .
C8 C 0.9810(3) 0.1421(3) 0.49543(14) 0.0228(9) Uani 1 1 d . . .
C9 C 0.9532(2) 0.0703(4) 0.53979(14) 0.0221(8) Uani 1 1 d . . .
B1 B 0.9687(3) 0.5583(4) 0.16157(16) 0.0251(10) Uani 1 1 d . . .
C10 C 0.8349(3) 0.6251(4) 0.22862(14) 0.0350(10) Uani 1 1 d . . .
H10A H 0.7973 0.5494 0.2156 0.042 Uiso 1 1 calc R . .
C11 C 0.8010(3) 0.7045(5) 0.26879(16) 0.0468(12) Uani 1 1 d . . .
H11A H 0.7420 0.6812 0.2822 0.056 Uiso 1 1 calc R . .
C12 C 0.8544(4) 0.8181(5) 0.28890(16) 0.0528(13) Uani 1 1 d . . .
H12A H 0.8314 0.8722 0.3156 0.063 Uiso 1 1 calc R . .
C13 C 0.9420(4) 0.8507(4) 0.26899(16) 0.0469(12) Uani 1 1 d . . .
H13A H 0.9789 0.9266 0.2825 0.056 Uiso 1 1 calc R . .
C14 C 0.9751(3) 0.7704(4) 0.22890(15) 0.0355(10) Uani 1 1 d . . .
H14A H 1.0344 0.7948 0.2160 0.043 Uiso 1 1 calc R . .
C15 C 0.9237(3) 0.6538(4) 0.20659(13) 0.0262(9) Uani 1 1 d . . .
C16 C 1.0499(3) 0.7926(5) 0.01934(17) 0.0448(12) Uani 1 1 d . . .
H16A H 1.0645 0.8388 -0.0113 0.054 Uiso 1 1 calc R . .
C17 C 1.0765(3) 0.6566(5) 0.02736(16) 0.0438(11) Uani 1 1 d . . .
H17A H 1.1101 0.6097 0.0025 0.053 Uiso 1 1 calc R . .
C18 C 1.0530(3) 0.5901(4) 0.07274(15) 0.0385(11) Uani 1 1 d . . .
H18A H 1.0714 0.4975 0.0773 0.046 Uiso 1 1 calc R . .
C19 C 1.0032(3) 0.6516(4) 0.11253(14) 0.0260(9) Uani 1 1 d . . .
C20 C 0.9788(3) 0.7912(4) 0.10249(15) 0.0339(10) Uani 1 1 d . . .
H20A H 0.9461 0.8398 0.1273 0.041 Uiso 1 1 calc R . .
C21 C 1.0018(3) 0.8598(4) 0.05669(17) 0.0430(11) Uani 1 1 d . . .
H21A H 0.9842 0.9526 0.0515 0.052 Uiso 1 1 calc R . .
C22 C 0.7240(3) 0.4355(4) 0.07641(15) 0.0380(11) Uani 1 1 d . . .
H22A H 0.6689 0.4801 0.0591 0.046 Uiso 1 1 calc R . .
C23 C 0.7319(3) 0.2932(5) 0.07428(16) 0.0414(11) Uani 1 1 d . . .
H23A H 0.6817 0.2403 0.0563 0.050 Uiso 1 1 calc R . .
C24 C 0.8147(3) 0.2308(4) 0.09906(15) 0.0393(11) Uani 1 1 d . . .
H24A H 0.8211 0.1347 0.0974 0.047 Uiso 1 1 calc R . .
C25 C 0.8899(3) 0.3094(4) 0.12696(14) 0.0322(10) Uani 1 1 d . . .
H25A H 0.9458 0.2641 0.1429 0.039 Uiso 1 1 calc R . .
C26 C 0.8836(3) 0.4539(4) 0.13165(14) 0.0259(9) Uani 1 1 d . . .
C27 C 0.7985(3) 0.5119(4) 0.10455(14) 0.0323(10) Uani 1 1 d . . .
H27A H 0.7915 0.6080 0.1054 0.039 Uiso 1 1 calc R . .
C28 C 1.0454(3) 0.3660(4) 0.22953(14) 0.0317(10) Uani 1 1 d . . .
H28A H 0.9807 0.3419 0.2342 0.038 Uiso 1 1 calc R . .
C29 C 1.1220(3) 0.2944(4) 0.25876(15) 0.0386(11) Uani 1 1 d . . .
H29A H 1.1083 0.2227 0.2816 0.046 Uiso 1 1 calc R . .
C30 C 1.2189(3) 0.3311(4) 0.25338(15) 0.0416(11) Uani 1 1 d . . .
H30A H 1.2707 0.2840 0.2727 0.050 Uiso 1 1 calc R . .
C31 C 1.2383(3) 0.4367(4) 0.21968(16) 0.0374(10) Uani 1 1 d . . .
H31A H 1.3033 0.4627 0.2166 0.045 Uiso 1 1 calc R . .
C32 C 1.1613(3) 0.5050(4) 0.19016(14) 0.0303(9) Uani 1 1 d . . .
H32A H 1.1766 0.5754 0.1671 0.036 Uiso 1 1 calc R . .
C33 C 1.0613(3) 0.4731(4) 0.19329(14) 0.0261(9) Uani 1 1 d . . .
O100 O 0.84061(19) 0.4105(3) 0.41348(10) 0.0409(7) Uani 1 1 d . . .
H100 H 0.8802 0.3440 0.4326 0.061 Uiso 1 1 d R . .
C100 C 0.8069(3) 0.3701(4) 0.35835(18) 0.0595(14) Uani 1 1 d . . .
H10D H 0.7412 0.3329 0.3568 0.071 Uiso 1 1 calc R . .
H10B H 0.8506 0.3009 0.3466 0.071 Uiso 1 1 calc R . .
H10C H 0.8068 0.4501 0.3355 0.071 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'
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 88.10(9) . . ?
O2 Ga1 N1 176.61(11) . . ?
O1 Ga1 N1 90.67(10) . . ?
O2 Ga1 N2 87.72(11) . . ?
O1 Ga1 N2 101.46(10) . . ?
N1 Ga1 N2 95.62(11) . . ?
O2 Ga1 N4 96.67(10) . . ?
O1 Ga1 N4 173.25(10) . . ?
N1 Ga1 N4 84.30(11) . . ?
N2 Ga1 N4 83.56(11) . . ?
O2 Ga1 N3 85.81(11) . . ?
O1 Ga1 N3 95.07(11) . . ?
N1 Ga1 N3 91.15(12) . . ?
N2 Ga1 N3 162.03(11) . . ?
N4 Ga1 N3 80.57(12) . . ?
C8 O1 Ga1 107.7(2) . . ?
C9 O2 Ga1 108.0(2) . . ?
C1 N1 Ga1 108.8(2) . . ?
C1 N1 H1A 109.9 . . ?
Ga1 N1 H1A 109.9 . . ?
C1 N1 H1B 109.9 . . ?
Ga1 N1 H1B 109.9 . . ?
H1A N1 H1B 108.3 . . ?
C3 N2 Ga1 109.7(2) . . ?
C3 N2 H2A 109.7 . . ?
Ga1 N2 H2A 109.7 . . ?
C3 N2 H2B 109.7 . . ?
Ga1 N2 H2B 109.7 . . ?
H2A N2 H2B 108.2 . . ?
C5 N3 Ga1 110.0(2) . . ?
C5 N3 H3A 109.7 . . ?
Ga1 N3 H3A 109.7 . . ?
C5 N3 H3B 109.7 . . ?
Ga1 N3 H3B 109.7 . . ?
H3A N3 H3B 108.2 . . ?
C6 N4 C4 112.5(3) . . ?
C6 N4 C2 112.5(3) . . ?
C4 N4 C2 111.1(3) . . ?
C6 N4 Ga1 105.9(2) . . ?
C4 N4 Ga1 105.0(2) . . ?
C2 N4 Ga1 109.4(2) . . ?
N1 C1 C2 111.1(3) . . ?
N1 C1 H1C 109.4 . . ?
C2 C1 H1C 109.4 . . ?
N1 C1 H1D 109.4 . . ?
C2 C1 H1D 109.4 . . ?
H1C C1 H1D 108.0 . . ?
N4 C2 C1 112.3(3) . . ?
N4 C2 H2C 109.1 . . ?
C1 C2 H2C 109.1 . . ?
N4 C2 H2D 109.1 . . ?
C1 C2 H2D 109.1 . . ?
H2C C2 H2D 107.9 . . ?
N2 C3 C4 108.9(3) . . ?
N2 C3 H3C 109.9 . . ?
C4 C3 H3C 109.9 . . ?
N2 C3 H3D 109.9 . . ?
C4 C3 H3D 109.9 . . ?
H3C C3 H3D 108.3 . . ?
N4 C4 C3 110.3(3) . . ?
N4 C4 H4A 109.6 . . ?
C3 C4 H4A 109.6 . . ?
N4 C4 H4B 109.6 . . ?
C3 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
N3 C5 C6 109.8(3) . . ?
N3 C5 H5A 109.7 . . ?
C6 C5 H5A 109.7 . . ?
N3 C5 H5B 109.7 . . ?
C6 C5 H5B 109.7 . . ?
H5A C5 H5B 108.2 . . ?
N4 C6 C5 110.4(3) . . ?
N4 C6 H6A 109.6 . . ?
C5 C6 H6A 109.6 . . ?
N4 C6 H6B 109.6 . . ?
C5 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
C8 C7 C9 121.3(3) . 3_756 ?
C8 C7 Cl1 119.9(3) . . ?
C9 C7 Cl1 118.7(3) 3_756 . ?
O1 C8 C7 122.6(3) . . ?
O1 C8 C9 117.0(3) . . ?
C7 C8 C9 120.4(3) . . ?
O2 C9 C8 119.1(3) . . ?
O2 C9 C7 122.6(3) . 3_756 ?
C8 C9 C7 118.3(3) . 3_756 ?
C15 B1 C19 112.0(3) . . ?
C15 B1 C33 105.7(3) . . ?
C19 B1 C33 112.0(3) . . ?
C15 B1 C26 111.3(3) . . ?
C19 B1 C26 103.5(3) . . ?
C33 B1 C26 112.6(3) . . ?
C11 C10 C15 123.0(4) . . ?
C11 C10 H10A 118.5 . . ?
C15 C10 H10A 118.5 . . ?
C12 C11 C10 120.1(4) . . ?
C12 C11 H11A 119.9 . . ?
C10 C11 H11A 119.9 . . ?
C13 C12 C11 119.3(4) . . ?
C13 C12 H12A 120.3 . . ?
C11 C12 H12A 120.3 . . ?
C12 C13 C14 120.0(4) . . ?
C12 C13 H13A 120.0 . . ?
C14 C13 H13A 120.0 . . ?
C13 C14 C15 123.3(4) . . ?
C13 C14 H14A 118.3 . . ?
C15 C14 H14A 118.3 . . ?
C14 C15 C10 114.2(3) . . ?
C14 C15 B1 121.3(3) . . ?
C10 C15 B1 124.4(3) . . ?
C21 C16 C17 119.4(4) . . ?
C21 C16 H16A 120.3 . . ?
C17 C16 H16A 120.3 . . ?
C16 C17 C18 119.1(4) . . ?
C16 C17 H17A 120.5 . . ?
C18 C17 H17A 120.5 . . ?
C17 C18 C19 124.8(4) . . ?
C17 C18 H18A 117.6 . . ?
C19 C18 H18A 117.6 . . ?
C18 C19 C20 113.6(3) . . ?
C18 C19 B1 120.5(3) . . ?
C20 C19 B1 125.6(3) . . ?
C21 C20 C19 122.3(4) . . ?
C21 C20 H20A 118.8 . . ?
C19 C20 H20A 118.8 . . ?
C16 C21 C20 120.8(4) . . ?
C16 C21 H21A 119.6 . . ?
C20 C21 H21A 119.6 . . ?
C23 C22 C27 119.5(4) . . ?
C23 C22 H22A 120.3 . . ?
C27 C22 H22A 120.3 . . ?
C24 C23 C22 119.0(4) . . ?
C24 C23 H23A 120.5 . . ?
C22 C23 H23A 120.5 . . ?
C23 C24 C25 120.9(4) . . ?
C23 C24 H24A 119.5 . . ?
C25 C24 H24A 119.5 . . ?
C26 C25 C24 122.1(4) . . ?
C26 C25 H25A 118.9 . . ?
C24 C25 H25A 118.9 . . ?
C27 C26 C25 114.3(3) . . ?
C27 C26 B1 119.0(3) . . ?
C25 C26 B1 126.6(3) . . ?
C22 C27 C26 124.2(4) . . ?
C22 C27 H27A 117.9 . . ?
C26 C27 H27A 117.9 . . ?
C29 C28 C33 123.1(4) . . ?
C29 C28 H28A 118.5 . . ?
C33 C28 H28A 118.5 . . ?
C30 C29 C28 119.3(4) . . ?
C30 C29 H29A 120.4 . . ?
C28 C29 H29A 120.4 . . ?
C31 C30 C29 119.9(4) . . ?
C31 C30 H30A 120.0 . . ?
C29 C30 H30A 120.0 . . ?
C30 C31 C32 120.1(4) . . ?
C30 C31 H31A 120.0 . . ?
C32 C31 H31A 120.0 . . ?
C31 C32 C33 123.2(4) . . ?
C31 C32 H32A 118.4 . . ?
C33 C32 H32A 118.4 . . ?
C32 C33 C28 114.4(3) . . ?
C32 C33 B1 124.3(3) . . ?
C28 C33 B1 121.2(3) . . ?
C100 O100 H100 114.3 . . ?
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 1.922(2) . ?
Ga1 O1 1.932(2) . ?
Ga1 N1 2.064(3) . ?
Ga1 N2 2.086(3) . ?
Ga1 N4 2.099(3) . ?
Ga1 N3 2.176(3) . ?
Cl1 C7 1.737(3) . ?
O1 C8 1.375(4) . ?
O2 C9 1.348(4) . ?
N1 C1 1.476(4) . ?
N1 H1A 0.9000 . ?
N1 H1B 0.9000 . ?
N2 C3 1.482(4) . ?
N2 H2A 0.9000 . ?
N2 H2B 0.9000 . ?
N3 C5 1.489(5) . ?
N3 H3A 0.9000 . ?
N3 H3B 0.9000 . ?
N4 C6 1.481(4) . ?
N4 C4 1.482(4) . ?
N4 C2 1.504(4) . ?
C1 C2 1.527(5) . ?
C1 H1C 0.9700 . ?
C1 H1D 0.9700 . ?
C2 H2C 0.9700 . ?
C2 H2D 0.9700 . ?
C3 C4 1.508(5) . ?
C3 H3C 0.9700 . ?
C3 H3D 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.493(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.392(5) . ?
C7 C9 1.402(5) 3_756 ?
C8 C9 1.399(5) . ?
C9 C7 1.402(5) 3_756 ?
B1 C15 1.628(5) . ?
B1 C19 1.635(5) . ?
B1 C33 1.638(5) . ?
B1 C26 1.652(5) . ?
C10 C11 1.384(5) . ?
C10 C15 1.409(5) . ?
C10 H10A 0.9300 . ?
C11 C12 1.379(6) . ?
C11 H11A 0.9300 . ?
C12 C13 1.378(6) . ?
C12 H12A 0.9300 . ?
C13 C14 1.383(5) . ?
C13 H13A 0.9300 . ?
C14 C15 1.407(5) . ?
C14 H14A 0.9300 . ?
C16 C21 1.364(5) . ?
C16 C17 1.366(5) . ?
C16 H16A 0.9300 . ?
C17 C18 1.376(5) . ?
C17 H17A 0.9300 . ?
C18 C19 1.397(5) . ?
C18 H18A 0.9300 . ?
C19 C20 1.400(5) . ?
C20 C21 1.392(5) . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9300 . ?
C22 C23 1.375(5) . ?
C22 C27 1.385(5) . ?
C22 H22A 0.9300 . ?
C23 C24 1.367(5) . ?
C23 H23A 0.9300 . ?
C24 C25 1.400(5) . ?
C24 H24A 0.9300 . ?
C25 C26 1.399(5) . ?
C25 H25A 0.9300 . ?
C26 C27 1.396(5) . ?
C27 H27A 0.9300 . ?
C28 C29 1.392(5) . ?
C28 C33 1.408(5) . ?
C28 H28A 0.9300 . ?
C29 C30 1.385(5) . ?
C29 H29A 0.9300 . ?
C30 C31 1.367(5) . ?
C30 H30A 0.9300 . ?
C31 C32 1.383(5) . ?
C31 H31A 0.9300 . ?
C32 C33 1.405(5) . ?
C32 H32A 0.9300 . ?
O100 C100 1.466(5) . ?
O100 H100 0.9362 . ?
C100 H10D 0.9600 . ?
C100 H10B 0.9600 . ?
C100 H10C 0.9600 . ?
