#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:03:00 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179437 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/34/4333481.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4333481
loop_
_publ_author_name
'Stork, Jay R.'
'Thoi, Van S.'
'Cohen, Seth M.'
_publ_section_title
;
 Rare Examples of Transition-Metal−Main-Group Metal Heterometallic
 Metal−Organic Frameworks from Gallium and Indium Dipyrrinato
 Complexes and Silver Salts:  Synthesis and Framework Variability
;
_journal_issue                   26
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11213
_journal_page_last               11223
_journal_paper_doi               10.1021/ic7016159
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C42 H30 Ag Ga N9, C F3 O3 S'
_chemical_formula_sum            'C43 H30 Ag F3 Ga N9 O3 S'
_chemical_formula_weight         987.41
_chemical_name_common            MOF-Ga/AgOTf-1b
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 114.739(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   30.55(2)
_cell_length_b                   13.082(9)
_cell_length_c                   33.62(2)
_cell_measurement_reflns_used    1008
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.7
_cell_measurement_theta_min      2.40
_cell_volume                     12203(14)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART 5.054 (Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45A (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL 5.1 (Sheldrick, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0811
_diffrn_reflns_av_sigmaI/netI    0.0723
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            71286
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         1.33
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.841
_exptl_absorpt_correction_T_max  0.92388
_exptl_absorpt_correction_T_min  0.72103
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Sheldrick, 2004)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.075
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3968
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
;
_refine_diff_density_max         2.483
_refine_diff_density_min         -1.021
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     605
_refine_ls_number_reflns         13380
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.1111
_refine_ls_R_factor_gt           0.0787
_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)+(0.1470P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2338
_refine_ls_wR_factor_ref         0.2489
_reflns_number_gt                7808
_reflns_number_total             13380
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic7016159sup1.cif
_cod_data_source_block           jrs133-sqz
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4333481
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Ag1 Ag 0.768600(18) 0.21744(5) 0.768180(14) 0.0679(2) Uani 1 1 d . . .
Ga1 Ga 0.43728(2) 0.45826(5) 0.586584(17) 0.04467(19) Uani 1 1 d . . .
C1 C 0.4980(3) 0.6358(5) 0.63983(18) 0.0651(18) Uani 1 1 d . . .
H1 H 0.4717 0.6815 0.6267 0.078 Uiso 1 1 calc R . .
C2 C 0.5419(3) 0.6634(5) 0.6728(2) 0.072(2) Uani 1 1 d . . .
H2 H 0.5499 0.7273 0.6876 0.086 Uiso 1 1 calc R . .
C3 C 0.5711(3) 0.5820(6) 0.6799(2) 0.0719(19) Uani 1 1 d . . .
H3 H 0.6042 0.5784 0.6995 0.086 Uiso 1 1 calc R . .
C4 C 0.5423(2) 0.5003(5) 0.65166(16) 0.0507(13) Uani 1 1 d . . .
C5 C 0.55694(18) 0.4034(4) 0.64858(16) 0.0424(12) Uani 1 1 d . . .
C6 C 0.52936(19) 0.3246(5) 0.62015(16) 0.0474(13) Uani 1 1 d . . .
C7 C 0.5459(2) 0.2249(4) 0.6149(2) 0.0580(15) Uani 1 1 d . . .
H7 H 0.5773 0.1976 0.6310 0.070 Uiso 1 1 calc R . .
C8 C 0.5083(3) 0.1774(5) 0.5828(2) 0.073(2) Uani 1 1 d . . .
H8 H 0.5080 0.1108 0.5714 0.088 Uiso 1 1 calc R . .
C9 C 0.4690(3) 0.2483(5) 0.56959(18) 0.0596(16) Uani 1 1 d . . .
H9 H 0.4374 0.2333 0.5483 0.071 Uiso 1 1 calc R . .
C10 C 0.60748(19) 0.3713(5) 0.67907(17) 0.0510(13) Uani 1 1 d . . .
C11 C 0.6481(2) 0.4132(6) 0.6773(2) 0.0662(18) Uani 1 1 d . . .
H11 H 0.6449 0.4632 0.6557 0.079 Uiso 1 1 calc R . .
C12 C 0.6927(2) 0.3833(6) 0.7062(2) 0.0693(18) Uani 1 1 d . . .
H12 H 0.7199 0.4169 0.7054 0.083 Uiso 1 1 calc R . .
C13 C 0.6607(2) 0.2743(5) 0.74024(18) 0.0576(15) Uani 1 1 d . . .
H13 H 0.6647 0.2292 0.7636 0.069 Uiso 1 1 calc R . .
C14 C 0.6149(2) 0.3024(5) 0.71209(18) 0.0563(15) Uani 1 1 d . . .
H14 H 0.5880 0.2739 0.7155 0.068 Uiso 1 1 calc R . .
C15 C 0.3771(3) 0.6489(7) 0.5541(2) 0.089(3) Uani 1 1 d . . .
H15 H 0.3848 0.6512 0.5295 0.106 Uiso 1 1 calc R . .
C16 C 0.3484(5) 0.7215(9) 0.5618(3) 0.133(5) Uani 1 1 d . . .
H16 H 0.3358 0.7822 0.5455 0.160 Uiso 1 1 calc R . .
C17 C 0.3419(3) 0.6887(7) 0.5972(2) 0.094(3) Uani 1 1 d . . .
H17 H 0.3216 0.7189 0.6090 0.113 Uiso 1 1 calc R . .
C18 C 0.3718(2) 0.5989(5) 0.61362(19) 0.0640(17) Uani 1 1 d . . .
C19 C 0.3781(2) 0.5389(5) 0.64908(18) 0.0566(15) Uani 1 1 d . . .
C20 C 0.40387(19) 0.4474(5) 0.66260(16) 0.0495(13) Uani 1 1 d . . .
C21 C 0.4098(2) 0.3849(5) 0.69940(17) 0.0616(16) Uani 1 1 d . . .
H21 H 0.3960 0.3970 0.7195 0.074 Uiso 1 1 calc R . .
C22 C 0.4387(2) 0.3055(6) 0.70049(19) 0.0628(17) Uani 1 1 d . . .
H22 H 0.4491 0.2514 0.7212 0.075 Uiso 1 1 calc R . .
C23 C 0.4501(2) 0.3203(5) 0.66397(18) 0.0585(15) Uani 1 1 d . . .
H23 H 0.4701 0.2756 0.6567 0.070 Uiso 1 1 calc R . .
C24 C 0.3526(2) 0.5750(5) 0.67696(17) 0.0563(15) Uani 1 1 d . . .
C25 C 0.3150(3) 0.5207(6) 0.6793(2) 0.0693(18) Uani 1 1 d . . .
H25 H 0.3041 0.4580 0.6641 0.083 Uiso 1 1 calc R . .
C26 C 0.2931(3) 0.5640(6) 0.7062(3) 0.077(2) Uani 1 1 d . . .
H26 H 0.2669 0.5276 0.7077 0.093 Uiso 1 1 calc R . .
C27 C 0.3440(3) 0.6989(5) 0.7243(2) 0.0646(17) Uani 1 1 d . . .
H27 H 0.3540 0.7618 0.7396 0.078 Uiso 1 1 calc R . .
C28 C 0.3674(2) 0.6667(5) 0.70073(19) 0.0593(15) Uani 1 1 d . . .
H28 H 0.3935 0.7050 0.7001 0.071 Uiso 1 1 calc R . .
C29 C 0.4734(2) 0.5901(4) 0.53096(17) 0.0466(12) Uani 1 1 d . . .
H29 H 0.4961 0.6242 0.5561 0.056 Uiso 1 1 calc R . .
C30 C 0.4658(2) 0.6104(5) 0.48779(17) 0.0526(14) Uani 1 1 d . . .
H30 H 0.4825 0.6601 0.4788 0.063 Uiso 1 1 calc R . .
C31 C 0.4310(2) 0.5481(5) 0.46093(18) 0.0555(15) Uani 1 1 d . . .
H31 H 0.4186 0.5460 0.4299 0.067 Uiso 1 1 calc R . .
C32 C 0.41619(18) 0.4858(4) 0.48804(15) 0.0433(12) Uani 1 1 d . . .
C33 C 0.3786(2) 0.4157(5) 0.47505(16) 0.0513(13) Uani 1 1 d . . .
C34 C 0.3608(2) 0.3634(5) 0.50082(17) 0.0597(16) Uani 1 1 d . . .
C35 C 0.3232(3) 0.2875(6) 0.4873(2) 0.078(2) Uani 1 1 d . . .
H35 H 0.3055 0.2635 0.4583 0.093 Uiso 1 1 calc R . .
C36 C 0.3174(3) 0.2549(8) 0.5250(2) 0.096(3) Uani 1 1 d . . .
H36 H 0.2953 0.2062 0.5269 0.115 Uiso 1 1 calc R . .
C37 C 0.3531(3) 0.3136(6) 0.5598(2) 0.078(2) Uani 1 1 d . . .
H37 H 0.3575 0.3100 0.5895 0.093 Uiso 1 1 calc R . .
C38 C 0.3551(2) 0.3904(4) 0.42673(16) 0.0517(14) Uani 1 1 d . . .
C39 C 0.3107(2) 0.4324(5) 0.40029(17) 0.0603(16) Uani 1 1 d . . .
H39 H 0.2955 0.4801 0.4118 0.072 Uiso 1 1 calc R . .
C40 C 0.2889(2) 0.4031(5) 0.35657(17) 0.0588(15) Uani 1 1 d . . .
H40 H 0.2586 0.4324 0.3384 0.071 Uiso 1 1 calc R . .
C41 C 0.3512(2) 0.3007(5) 0.3635(2) 0.0661(18) Uani 1 1 d . . .
H41 H 0.3662 0.2563 0.3506 0.079 Uiso 1 1 calc R . .
C42 C 0.3763(2) 0.3247(5) 0.40802(19) 0.0646(17) Uani 1 1 d . . .
H42 H 0.4072 0.2963 0.4249 0.077 Uiso 1 1 calc R . .
N1 N 0.49693(17) 0.5375(3) 0.62844(13) 0.0480(11) Uani 1 1 d . . .
N2 N 0.48161(16) 0.3379(4) 0.59044(13) 0.0466(10) Uani 1 1 d . . .
N3 N 0.70042(18) 0.3081(4) 0.73613(16) 0.0589(13) Uani 1 1 d . . .
N4 N 0.39255(18) 0.5773(4) 0.58372(15) 0.0564(13) Uani 1 1 d . . .
N5 N 0.42967(15) 0.4029(4) 0.64140(14) 0.0499(11) Uani 1 1 d . . .
N6 N 0.30598(19) 0.6471(4) 0.72816(18) 0.0591(12) Uani 1 1 d . . .
N7 N 0.44349(15) 0.5145(4) 0.53162(13) 0.0472(11) Uani 1 1 d . . .
N8 N 0.37945(17) 0.3734(4) 0.54604(14) 0.0597(13) Uani 1 1 d . . .
N9 N 0.30823(18) 0.3360(5) 0.33874(16) 0.0652(14) Uani 1 1 d . . .
S1 S 0.82837(7) 0.48018(18) 0.76504(8) 0.0879(7) Uani 1 1 d . . .
O1 O 0.8280(2) 0.3870(4) 0.78371(19) 0.0861(16) Uani 1 1 d . A .
O2 O 0.7946(4) 0.5316(11) 0.7328(5) 0.096(4) Uani 0.50 1 d P A 1
O3 O 0.8444(5) 0.5615(9) 0.8070(4) 0.095(3) Uani 0.50 1 d P A 1
O4 O 0.8071(4) 0.4441(8) 0.7133(3) 0.083(3) Uani 0.50 1 d P A 2
O5 O 0.8041(5) 0.5598(7) 0.7671(5) 0.085(4) Uani 0.50 1 d P A 2
C43 C 0.8885(6) 0.5042(10) 0.7718(5) 0.072(4) Uani 0.572(13) 1 d PD A 3
F1 F 0.8930(7) 0.5732(13) 0.7435(6) 0.132(9) Uani 0.572(13) 1 d PD A 3
F2 F 0.9135(3) 0.4232(7) 0.7707(5) 0.079(4) Uani 0.572(13) 1 d PD A 3
F3 F 0.9105(4) 0.5472(9) 0.8118(3) 0.129(5) Uani 0.572(13) 1 d PD A 3
C44 C 0.8816(11) 0.4808(18) 0.7570(9) 0.30(5) Uani 0.428(13) 1 d PD A 4
F4 F 0.8699(11) 0.4304(11) 0.7190(8) 0.236(19) Uani 0.428(13) 1 d PD A 4
F5 F 0.8956(5) 0.5765(12) 0.7532(8) 0.090(8) Uani 0.428(13) 1 d PD A 4
F6 F 0.9179(11) 0.430(3) 0.7884(9) 0.25(2) Uani 0.428(13) 1 d PD A 4
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 '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
N3 Ag1 N9 130.21(19) . 8_556
N3 Ag1 N6 121.42(19) . 3_545
N9 Ag1 N6 108.1(2) 8_556 3_545
N2 Ga1 N4 178.77(18) . .
N2 Ga1 N8 89.4(2) . .
N4 Ga1 N8 90.4(2) . .
N2 Ga1 N1 88.36(18) . .
N4 Ga1 N1 91.8(2) . .
N8 Ga1 N1 177.5(2) . .
N2 Ga1 N7 91.42(17) . .
N4 Ga1 N7 89.79(18) . .
N8 Ga1 N7 88.53(18) . .
N1 Ga1 N7 92.61(18) . .
N2 Ga1 N5 89.57(17) . .
N4 Ga1 N5 89.22(18) . .
N8 Ga1 N5 90.91(19) . .
N1 Ga1 N5 87.99(18) . .
N7 Ga1 N5 178.86(17) . .
N1 C1 C2 112.3(6) . .
N1 C1 H1 123.8 . .
C2 C1 H1 123.8 . .
C3 C2 C1 106.4(6) . .
C3 C2 H2 126.8 . .
C1 C2 H2 126.8 . .
C2 C3 C4 106.9(6) . .
C2 C3 H3 126.5 . .
C4 C3 H3 126.5 . .
C5 C4 N1 125.2(5) . .
C5 C4 C3 127.1(5) . .
N1 C4 C3 107.7(5) . .
C4 C5 C6 127.3(5) . .
C4 C5 C10 118.8(5) . .
C6 C5 C10 113.9(5) . .
N2 C6 C5 122.8(5) . .
N2 C6 C7 110.0(5) . .
C5 C6 C7 127.0(5) . .
C8 C7 C6 106.8(6) . .
C8 C7 H7 126.6 . .
C6 C7 H7 126.6 . .
C7 C8 C9 105.7(6) . .
C7 C8 H8 127.1 . .
C9 C8 H8 127.1 . .
N2 C9 C8 112.7(6) . .
N2 C9 H9 123.7 . .
C8 C9 H9 123.7 . .
C14 C10 C11 116.6(5) . .
C14 C10 C5 120.4(5) . .
C11 C10 C5 122.8(5) . .
C12 C11 C10 120.4(6) . .
C12 C11 H11 119.8 . .
C10 C11 H11 119.8 . .
N3 C12 C11 123.4(6) . .
N3 C12 H12 118.3 . .
C11 C12 H12 118.3 . .
N3 C13 C14 122.9(5) . .
N3 C13 H13 118.6 . .
C14 C13 H13 118.6 . .
C13 C14 C10 120.6(6) . .
C13 C14 H14 119.7 . .
C10 C14 H14 119.7 . .
N4 C15 C16 113.8(6) . .
N4 C15 H15 123.1 . .
C16 C15 H15 123.1 . .
C17 C16 C15 106.5(7) . .
C17 C16 H16 126.8 . .
C15 C16 H16 126.8 . .
C16 C17 C18 106.9(6) . .
C16 C17 H17 126.6 . .
C18 C17 H17 126.6 . .
C19 C18 N4 123.9(5) . .
C19 C18 C17 129.2(6) . .
N4 C18 C17 106.8(5) . .
C18 C19 C20 128.9(5) . .
C18 C19 C24 115.8(5) . .
C20 C19 C24 115.3(5) . .
N5 C20 C19 123.5(5) . .
N5 C20 C21 108.0(5) . .
C19 C20 C21 128.4(6) . .
C22 C21 C20 108.0(6) . .
C22 C21 H21 126.0 . .
C20 C21 H21 126.0 . .
C21 C22 C23 105.3(6) . .
C21 C22 H22 127.3 . .
C23 C22 H22 127.3 . .
N5 C23 C22 112.3(6) . .
N5 C23 H23 123.8 . .
C22 C23 H23 123.8 . .
C25 C24 C28 118.9(6) . .
C25 C24 C19 121.9(6) . .
C28 C24 C19 119.2(6) . .
C24 C25 C26 116.6(7) . .
C24 C25 H25 121.7 . .
C26 C25 H25 121.7 . .
N6 C26 C25 125.5(7) . .
N6 C26 H26 117.2 . .
C25 C26 H26 117.2 . .
C28 C27 N6 124.9(7) . .
C28 C27 H27 117.5 . .
N6 C27 H27 117.5 . .
C27 C28 C24 118.7(6) . .
C27 C28 H28 120.6 . .
C24 C28 H28 120.6 . .
N7 C29 C30 109.6(5) . .
N7 C29 H29 125.2 . .
C30 C29 H29 125.2 . .
C31 C30 C29 108.9(5) . .
C31 C30 H30 125.5 . .
C29 C30 H30 125.5 . .
C30 C31 C32 106.8(5) . .
C30 C31 H31 126.6 . .
C32 C31 H31 126.6 . .
C33 C32 N7 123.9(5) . .
C33 C32 C31 128.0(5) . .
N7 C32 C31 107.8(5) . .
C34 C33 C32 128.4(5) . .
C34 C33 C38 115.5(5) . .
C32 C33 C38 116.1(5) . .
C33 C34 N8 123.3(5) . .
C33 C34 C35 128.0(5) . .
N8 C34 C35 108.6(5) . .
C36 C35 C34 107.9(6) . .
C36 C35 H35 126.1 . .
C34 C35 H35 126.1 . .
C35 C36 C37 103.3(6) . .
C35 C36 H36 128.4 . .
C37 C36 H36 128.4 . .
N8 C37 C36 113.1(6) . .
N8 C37 H37 123.4 . .
C36 C37 H37 123.4 . .
C42 C38 C39 118.4(5) . .
C42 C38 C33 121.6(5) . .
C39 C38 C33 120.0(5) . .
C38 C39 C40 118.4(6) . .
C38 C39 H39 120.8 . .
C40 C39 H39 120.8 . .
N9 C40 C39 123.5(6) . .
N9 C40 H40 118.3 . .
C39 C40 H40 118.3 . .
N9 C41 C42 123.7(6) . .
N9 C41 H41 118.2 . .
C42 C41 H41 118.2 . .
C38 C42 C41 118.4(6) . .
C38 C42 H42 120.8 . .
C41 C42 H42 120.8 . .
C1 N1 C4 106.3(5) . .
C1 N1 Ga1 126.1(4) . .
C4 N1 Ga1 127.5(4) . .
C9 N2 C6 104.7(5) . .
C9 N2 Ga1 127.1(4) . .
C6 N2 Ga1 127.5(4) . .
C13 N3 C12 115.4(5) . .
C13 N3 Ag1 118.1(4) . .
C12 N3 Ag1 125.4(4) . .
C15 N4 C18 105.7(5) . .
C15 N4 Ga1 127.1(4) . .
C18 N4 Ga1 127.1(4) . .
C23 N5 C20 106.3(5) . .
C23 N5 Ga1 126.4(4) . .
C20 N5 Ga1 127.2(4) . .
C26 N6 C27 115.3(5) . .
C26 N6 Ag1 124.8(4) . 3_455
C27 N6 Ag1 119.8(4) . 3_455
C29 N7 C32 106.8(4) . .
C29 N7 Ga1 126.1(3) . .
C32 N7 Ga1 127.0(4) . .
C37 N8 C34 107.0(5) . .
C37 N8 Ga1 124.3(4) . .
C34 N8 Ga1 128.7(4) . .
C41 N9 C40 117.5(5) . .
C41 N9 Ag1 120.6(4) . 8_455
C40 N9 Ag1 121.9(4) . 8_455
O5 S1 O2 50.8(8) . .
O5 S1 O1 125.1(6) . .
O2 S1 O1 132.1(6) . .
O5 S1 O4 107.6(8) . .
O2 S1 O4 57.0(8) . .
O1 S1 O4 98.8(4) . .
O5 S1 O3 54.2(8) . .
O2 S1 O3 102.7(9) . .
O1 S1 O3 103.6(5) . .
O4 S1 O3 156.9(6) . .
O5 S1 C44 126.2(9) . .
O2 S1 C44 109.0(11) . .
O1 S1 C44 105.1(8) . .
O4 S1 C44 79.7(10) . .
O3 S1 C44 99.5(10) . .
O5 S1 C43 115.7(7) . .
O2 S1 C43 115.1(7) . .
O1 S1 C43 107.7(5) . .
O4 S1 C43 96.6(6) . .
O3 S1 C43 81.8(7) . .
C44 S1 C43 17.7(10) . .
F2 C43 F3 108.1(12) . .
F2 C43 F1 106.6(15) . .
F3 C43 F1 105.5(15) . .
F2 C43 S1 115.7(11) . .
F3 C43 S1 104.9(11) . .
F1 C43 S1 115.3(12) . .
F6 C44 F4 108(2) . .
F6 C44 F5 110(2) . .
F4 C44 F5 110(2) . .
F6 C44 S1 113(2) . .
F4 C44 S1 104.4(17) . .
F5 C44 S1 111.8(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N3 2.242(5) .
Ag1 N9 2.276(5) 8_556
Ag1 N6 2.291(5) 3_545
Ga1 N2 2.046(5) .
Ga1 N4 2.047(4) .
Ga1 N8 2.048(5) .
Ga1 N1 2.057(5) .
Ga1 N7 2.070(4) .
Ga1 N5 2.081(5) .
C1 N1 1.338(7) .
C1 C2 1.384(10) .
C1 H1 0.9500 .
C2 C3 1.345(10) .
C2 H2 0.9500 .
C3 C4 1.454(9) .
C3 H3 0.9500 .
C4 C5 1.363(8) .
C4 N1 1.364(7) .
C5 C6 1.418(8) .
C5 C10 1.512(7) .
C6 N2 1.392(7) .
C6 C7 1.436(8) .
C7 C8 1.356(10) .
C7 H7 0.9500 .
C8 C9 1.433(10) .
C8 H8 0.9500 .
C9 N2 1.336(7) .
C9 H9 0.9500 .
C10 C14 1.373(8) .
C10 C11 1.382(8) .
C11 C12 1.357(9) .
C11 H11 0.9500 .
C12 N3 1.356(8) .
C12 H12 0.9500 .
C13 N3 1.352(8) .
C13 C14 1.372(9) .
C13 H13 0.9500 .
C14 H14 0.9500 .
C15 N4 1.303(8) .
C15 C16 1.389(10) .
C15 H15 0.9500 .
C16 C17 1.356(12) .
C16 H16 0.9500 .
C17 C18 1.448(9) .
C17 H17 0.9500 .
C18 C19 1.371(8) .
C18 N4 1.424(7) .
C19 C20 1.400(8) .
C19 C24 1.524(8) .
C20 N5 1.392(7) .
C20 C21 1.429(8) .
C21 C22 1.353(9) .
C21 H21 0.9500 .
C22 C23 1.423(8) .
C22 H22 0.9500 .
C23 N5 1.318(7) .
C23 H23 0.9500 .
C24 C25 1.381(9) .
C24 C28 1.406(9) .
C25 C26 1.447(9) .
C25 H25 0.9500 .
C26 N6 1.281(9) .
C26 H26 0.9500 .
C27 C28 1.339(9) .
C27 N6 1.395(9) .
C27 H27 0.9500 .
C28 H28 0.9500 .
C29 N7 1.353(7) .
C29 C30 1.396(7) .
C29 H29 0.9500 .
C30 C31 1.344(9) .
C30 H30 0.9500 .
C31 C32 1.430(8) .
C31 H31 0.9500 .
C32 C33 1.390(8) .
C32 N7 1.400(6) .
C33 C34 1.382(8) .
C33 C38 1.513(7) .
C34 N8 1.389(7) .
C34 C35 1.439(9) .
C35 C36 1.417(11) .
C35 H35 0.9500 .
C36 C37 1.442(11) .
C36 H36 0.9500 .
C37 N8 1.336(8) .
C37 H37 0.9500 .
C38 C42 1.377(8) .
C38 C39 1.387(8) .
C39 C40 1.390(8) .
C39 H39 0.9500 .
C40 N9 1.332(8) .
C40 H40 0.9500 .
C41 N9 1.310(8) .
C41 C42 1.402(8) .
C41 H41 0.9500 .
C42 H42 0.9500 .
N6 Ag1 2.291(5) 3_455
N9 Ag1 2.276(5) 8_455
S1 O5 1.297(9) .
S1 O2 1.325(11) .
S1 O1 1.374(5) .
S1 O4 1.652(11) .
S1 O3 1.668(12) .
S1 C44 1.76(3) .
S1 C43 1.782(18) .
C43 F2 1.316(14) .
C43 F3 1.349(15) .
C43 F1 1.358(15) .
C44 F6 1.345(19) .
C44 F4 1.346(19) .
C44 F5 1.346(17) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N1 C1 C2 C3 5.6(9) . .
C1 C2 C3 C4 -3.7(8) . .
C2 C3 C4 C5 -178.8(6) . .
C2 C3 C4 N1 0.8(7) . .
N1 C4 C5 C6 2.6(9) . .
C3 C4 C5 C6 -177.8(6) . .
N1 C4 C5 C10 -175.4(5) . .
C3 C4 C5 C10 4.1(8) . .
C4 C5 C6 N2 0.1(9) . .
C10 C5 C6 N2 178.2(5) . .
C4 C5 C6 C7 175.4(5) . .
C10 C5 C6 C7 -6.5(8) . .
N2 C6 C7 C8 -0.9(7) . .
C5 C6 C7 C8 -176.7(6) . .
C6 C7 C8 C9 -1.3(7) . .
C7 C8 C9 N2 3.2(8) . .
C4 C5 C10 C14 109.6(7) . .
C6 C5 C10 C14 -68.7(7) . .
C4 C5 C10 C11 -66.2(8) . .
C6 C5 C10 C11 115.5(7) . .
C14 C10 C11 C12 2.4(11) . .
C5 C10 C11 C12 178.3(6) . .
C10 C11 C12 N3 4.3(12) . .
N3 C13 C14 C10 -3.1(10) . .
C11 C10 C14 C13 -2.9(9) . .
C5 C10 C14 C13 -179.0(6) . .
N4 C15 C16 C17 -5.3(15) . .
C15 C16 C17 C18 5.8(13) . .
C16 C17 C18 C19 179.2(10) . .
C16 C17 C18 N4 -4.7(11) . .
N4 C18 C19 C20 -1.5(11) . .
C17 C18 C19 C20 174.0(8) . .
N4 C18 C19 C24 -179.7(6) . .
C17 C18 C19 C24 -4.1(11) . .
C18 C19 C20 N5 2.3(10) . .
C24 C19 C20 N5 -179.6(5) . .
C18 C19 C20 C21 -179.3(7) . .
C24 C19 C20 C21 -1.1(9) . .
N5 C20 C21 C22 0.4(7) . .
C19 C20 C21 C22 -178.2(6) . .
C20 C21 C22 C23 -0.1(7) . .
C21 C22 C23 N5 -0.2(8) . .
C18 C19 C24 C25 112.8(7) . .
C20 C19 C24 C25 -65.6(8) . .
C18 C19 C24 C28 -66.7(7) . .
C20 C19 C24 C28 114.9(6) . .
C28 C24 C25 C26 0.8(10) . .
C19 C24 C25 C26 -178.8(6) . .
C24 C25 C26 N6 -0.9(12) . .
N6 C27 C28 C24 1.4(9) . .
C25 C24 C28 C27 -1.0(9) . .
C19 C24 C28 C27 178.5(5) . .
N7 C29 C30 C31 0.2(7) . .
C29 C30 C31 C32 -0.3(6) . .
C30 C31 C32 C33 174.4(6) . .
C30 C31 C32 N7 0.4(6) . .
N7 C32 C33 C34 0.9(10) . .
C31 C32 C33 C34 -172.3(6) . .
N7 C32 C33 C38 -176.9(5) . .
C31 C32 C33 C38 9.9(8) . .
C32 C33 C34 N8 -0.8(11) . .
C38 C33 C34 N8 177.0(6) . .
C32 C33 C34 C35 -177.0(7) . .
C38 C33 C34 C35 0.9(10) . .
C33 C34 C35 C36 179.7(8) . .
N8 C34 C35 C36 3.1(9) . .
C34 C35 C36 C37 -0.8(10) . .
C35 C36 C37 N8 -1.9(10) . .
C34 C33 C38 C42 -100.2(8) . .
C32 C33 C38 C42 77.9(8) . .
C34 C33 C38 C39 78.7(8) . .
C32 C33 C38 C39 -103.2(7) . .
C42 C38 C39 C40 2.4(10) . .
C33 C38 C39 C40 -176.5(6) . .
C38 C39 C40 N9 0.5(10) . .
C39 C38 C42 C41 -2.2(10) . .
C33 C38 C42 C41 176.7(6) . .
N9 C41 C42 C38 -1.1(11) . .
C2 C1 N1 C4 -5.1(8) . .
C2 C1 N1 Ga1 172.1(5) . .
C5 C4 N1 C1 -177.9(6) . .
C3 C4 N1 C1 2.5(6) . .
C5 C4 N1 Ga1 5.1(8) . .
C3 C4 N1 Ga1 -174.5(4) . .
N2 Ga1 N1 C1 173.2(5) . .
N4 Ga1 N1 C1 -8.0(5) . .
N8 Ga1 N1 C1 -161(4) . .
N7 Ga1 N1 C1 81.9(5) . .
N5 Ga1 N1 C1 -97.1(5) . .
N2 Ga1 N1 C4 -10.3(5) . .
N4 Ga1 N1 C4 168.5(5) . .
N8 Ga1 N1 C4 15(5) . .
N7 Ga1 N1 C4 -101.6(5) . .
N5 Ga1 N1 C4 79.4(5) . .
C8 C9 N2 C6 -3.7(7) . .
C8 C9 N2 Ga1 -174.6(4) . .
C5 C6 N2 C9 178.8(5) . .
C7 C6 N2 C9 2.8(6) . .
C5 C6 N2 Ga1 -10.4(7) . .
C7 C6 N2 Ga1 173.6(4) . .
N4 Ga1 N2 C9 84(10) . .
N8 Ga1 N2 C9 2.7(5) . .
N1 Ga1 N2 C9 -178.4(5) . .
N7 Ga1 N2 C9 -85.9(5) . .
N5 Ga1 N2 C9 93.6(5) . .
N4 Ga1 N2 C6 -85(10) . .
N8 Ga1 N2 C6 -166.2(4) . .
N1 Ga1 N2 C6 12.8(4) . .
N7 Ga1 N2 C6 105.3(4) . .
N5 Ga1 N2 C6 -75.2(4) . .
C14 C13 N3 C12 9.2(9) . .
C14 C13 N3 Ag1 -159.1(5) . .
C11 C12 N3 C13 -9.8(10) . .
C11 C12 N3 Ag1 157.5(6) . .
N9 Ag1 N3 C13 -53.3(6) 8_556 .
N6 Ag1 N3 C13 119.7(4) 3_545 .
N9 Ag1 N3 C12 139.6(5) 8_556 .
N6 Ag1 N3 C12 -47.4(6) 3_545 .
C16 C15 N4 C18 2.3(12) . .
C16 C15 N4 Ga1 -177.9(8) . .
C19 C18 N4 C15 177.9(8) . .
C17 C18 N4 C15 1.5(9) . .
C19 C18 N4 Ga1 -2.0(10) . .
C17 C18 N4 Ga1 -178.4(6) . .
N2 Ga1 N4 C15 -167(10) . .
N8 Ga1 N4 C15 -85.7(7) . .
N1 Ga1 N4 C15 95.4(7) . .
N7 Ga1 N4 C15 2.8(7) . .
N5 Ga1 N4 C15 -176.6(7) . .
N2 Ga1 N4 C18 13(10) . .
N8 Ga1 N4 C18 94.1(6) . .
N1 Ga1 N4 C18 -84.7(6) . .
N7 Ga1 N4 C18 -177.3(6) . .
N5 Ga1 N4 C18 3.2(6) . .
C22 C23 N5 C20 0.5(7) . .
C22 C23 N5 Ga1 178.1(4) . .
C19 C20 N5 C23 178.2(6) . .
C21 C20 N5 C23 -0.6(6) . .
C19 C20 N5 Ga1 0.6(8) . .
C21 C20 N5 Ga1 -178.2(4) . .
N2 Ga1 N5 C23 0.5(5) . .
N4 Ga1 N5 C23 -179.7(5) . .
N8 Ga1 N5 C23 89.9(5) . .
N1 Ga1 N5 C23 -87.9(5) . .
N7 Ga1 N5 C23 151(10) . .
N2 Ga1 N5 C20 177.6(5) . .
N4 Ga1 N5 C20 -2.6(5) . .
N8 Ga1 N5 C20 -93.0(5) . .
N1 Ga1 N5 C20 89.3(5) . .
N7 Ga1 N5 C20 -32(10) . .
C25 C26 N6 C27 1.2(11) . .
C25 C26 N6 Ag1 177.3(6) . 3_455
C28 C27 N6 C26 -1.5(9) . .
C28 C27 N6 Ag1 -177.8(5) . 3_455
C30 C29 N7 C32 0.0(6) . .
C30 C29 N7 Ga1 -177.1(4) . .
C33 C32 N7 C29 -174.6(5) . .
C31 C32 N7 C29 -0.2(6) . .
C33 C32 N7 Ga1 2.5(8) . .
C31 C32 N7 Ga1 176.9(4) . .
N2 Ga1 N7 C29 -98.2(4) . .
N4 Ga1 N7 C29 82.0(5) . .
N8 Ga1 N7 C29 172.5(5) . .
N1 Ga1 N7 C29 -9.8(4) . .
N5 Ga1 N7 C29 112(10) . .
N2 Ga1 N7 C32 85.2(4) . .
N4 Ga1 N7 C32 -94.6(5) . .
N8 Ga1 N7 C32 -4.1(5) . .
N1 Ga1 N7 C32 173.6(4) . .
N5 Ga1 N7 C32 -65(10) . .
C36 C37 N8 C34 3.8(9) . .
C36 C37 N8 Ga1 -174.5(6) . .
C33 C34 N8 C37 179.0(7) . .
C35 C34 N8 C37 -4.2(8) . .
C33 C34 N8 Ga1 -2.8(10) . .
C35 C34 N8 Ga1 174.0(5) . .
N2 Ga1 N8 C37 90.8(6) . .
N4 Ga1 N8 C37 -88.0(6) . .
N1 Ga1 N8 C37 65(5) . .
N7 Ga1 N8 C37 -177.8(6) . .
N5 Ga1 N8 C37 1.2(6) . .
N2 Ga1 N8 C34 -87.2(6) . .
N4 Ga1 N8 C34 94.1(6) . .
N1 Ga1 N8 C34 -113(4) . .
N7 Ga1 N8 C34 4.3(6) . .
N5 Ga1 N8 C34 -176.7(6) . .
C42 C41 N9 C40 4.0(11) . .
C42 C41 N9 Ag1 -175.4(6) . 8_455
C39 C40 N9 C41 -3.7(10) . .
C39 C40 N9 Ag1 175.7(5) . 8_455
O5 S1 C43 F2 178.6(13) . .
O2 S1 C43 F2 -124.7(13) . .
O1 S1 C43 F2 33.3(13) . .
O4 S1 C43 F2 -68.2(12) . .
O3 S1 C43 F2 135.0(13) . .
C44 S1 C43 F2 -51(3) . .
O5 S1 C43 F3 59.6(12) . .
O2 S1 C43 F3 116.3(12) . .
O1 S1 C43 F3 -85.7(9) . .
O4 S1 C43 F3 172.8(9) . .
O3 S1 C43 F3 16.0(9) . .
C44 S1 C43 F3 -170(4) . .
O5 S1 C43 F1 -56.0(16) . .
O2 S1 C43 F1 0.7(17) . .
O1 S1 C43 F1 158.7(12) . .
O4 S1 C43 F1 57.2(14) . .
O3 S1 C43 F1 -99.6(14) . .
C44 S1 C43 F1 74(4) . .
O5 S1 C44 F6 125(2) . .
O2 S1 C44 F6 -180(2) . .
O1 S1 C44 F6 -34(2) . .
O4 S1 C44 F6 -130(2) . .
O3 S1 C44 F6 73(2) . .
C43 S1 C44 F6 67(3) . .
O5 S1 C44 F4 -117.9(17) . .
O2 S1 C44 F4 -63.1(17) . .
O1 S1 C44 F4 82.9(15) . .
O4 S1 C44 F4 -13.6(13) . .
O3 S1 C44 F4 -170.1(14) . .
C43 S1 C44 F4 -176(4) . .
O5 S1 C44 F5 0(3) . .
O2 S1 C44 F5 55(2) . .
O1 S1 C44 F5 -158.8(17) . .
O4 S1 C44 F5 104.8(19) . .
O3 S1 C44 F5 -52(2) . .
C43 S1 C44 F5 -58(3) . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.007 0.014 -0.003 5164.6 1385.4
