#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:07:49 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180223 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/09/7110920.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_7110920
loop_
_publ_author_name
'Sassoye, Capucine'
'Loiseau, Thierry'
'Férey, Gérard'
'Taulelle, Francis'
_publ_section_title
;
 A new open-framework fluorinated gallium phosphate with large 18-ring
 channels (MIL-31)
;
_journal_issue                   11
_journal_name_full               'Chemical Communications'
_journal_page_first              943
_journal_paper_doi               10.1039/b001948h
_journal_year                    2000
_chemical_formula_sum            'C20 H60 F3 Ga9 N4 O41 P9'
_chemical_formula_weight         1975.93
_chemical_name_common            MIL-31
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.49410(10)
_cell_length_b                   32.3930(4)
_cell_length_c                   10.0749(2)
_cell_measurement_reflns_used    15577
_cell_measurement_temperature    293(2)
_cell_volume                     5709.31(14)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens SMART 1K'
_diffrn_measurement_method       'ω scans'
_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  0.1030
_diffrn_reflns_av_sigmaI/netI    0.1449
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            38201
_diffrn_reflns_theta_max         29.60
_diffrn_reflns_theta_min         0.63
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.549
_exptl_absorpt_correction_T_max  0.82
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_type   'semi empirical'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.299
_exptl_crystal_description       platelet
_exptl_crystal_F_000             3908
_exptl_crystal_size_max          0.66
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.219
_refine_diff_density_min         -1.117
_refine_diff_density_rms         0.229
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(2)
_refine_ls_extinction_coef       0.00043(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.039
_refine_ls_goodness_of_fit_obs   1.090
_refine_ls_matrix_type           full
_refine_ls_number_parameters     656
_refine_ls_number_reflns         13246
_refine_ls_number_restraints     201
_refine_ls_restrained_S_all      1.052
_refine_ls_restrained_S_obs      1.109
_refine_ls_R_factor_all          0.1292
_refine_ls_R_factor_obs          0.0625
_refine_ls_shift/esd_max         -0.776
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0415P)²+8.1451P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1307
_refine_ls_wR_factor_obs         0.1068
_reflns_number_observed          8243
_reflns_number_total             13247
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b001948hsup1.cif
_cod_data_source_block           bbon_dad
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0415P)^2^+8.1451P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0415P)^2^+8.1451P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      Pca2(1)
_cod_database_code               7110920
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, 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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
Ga1 Ga 0.42596(7) -0.07945(4) 1.06059(14) 0.0113(3) Uani 1 d .
Ga2 Ga 0.48608(7) 0.02560(4) 1.03538(14) 0.0097(3) Uani 1 d .
Ga3 Ga 0.65986(7) 0.00750(4) 0.87555(13) 0.0111(3) Uani 1 d .
Ga4 Ga 0.65693(7) 0.49390(4) 0.09414(14) 0.0122(3) Uani 1 d .
Ga5 Ga 0.41980(7) 0.58125(4) -0.08201(15) 0.0128(3) Uani 1 d .
Ga6 Ga 0.48391(7) 0.47561(4) -0.05859(14) 0.0116(3) Uani 1 d .
Ga7 Ga 0.65886(7) 0.33234(4) 0.09885(14) 0.0127(3) Uani 1 d .
Ga8 Ga 0.65626(7) 0.17809(4) 0.87423(14) 0.0143(3) Uani 1 d .
Ga9 Ga 0.69969(6) 0.24113(4) 0.42093(12) 0.0121(2) Uani 1 d .
P1 P 0.3131(2) -0.00363(9) 1.0605(3) 0.0096(7) Uani 1 d .
P2 P 0.5214(2) -0.04666(10) 0.8344(3) 0.0115(7) Uani 1 d .
P3 P 0.5679(2) 0.09293(10) 0.8544(4) 0.0111(7) Uani 1 d .
P4 P 0.5186(2) 0.54812(11) 0.1413(3) 0.0123(7) Uani 1 d .
P5 P 0.3114(2) 0.50369(10) -0.0911(3) 0.0109(7) Uani 1 d .
P6 P 0.5630(2) 0.40943(10) 0.1258(3) 0.0121(7) Uani 1 d .
P7 P 0.64975(15) 0.24133(8) 1.1146(3) 0.0125(6) Uani 1 d .
P8 P 0.6815(2) 0.15945(10) 0.5473(4) 0.0139(7) Uani 1 d .
P9 P 0.6902(2) 0.33726(10) 0.4115(3) 0.0135(7) Uani 1 d .
O1 O 0.6329(4) 0.4386(3) 0.1382(8) 0.017(2) Uani 1 d .
O2 O 0.6343(4) 0.0623(3) 0.8343(9) 0.018(2) Uani 1 d .
O3 O 0.3723(4) 0.4724(2) -0.0594(10) 0.017(2) Uani 1 d .
O4 O 0.6398(4) 0.2288(2) 1.2598(7) 0.019(2) Uani 1 d .
O5 O 0.4770(4) 0.5082(3) 0.1025(8) 0.014(2) Uani 1 d .
O6 O 0.7914(4) 0.2298(2) 0.3265(7) 0.015(2) Uani 1 d .
O7 O 0.3757(4) 0.0295(2) 1.0372(9) 0.014(2) Uani 1 d .
O8 O 0.4805(4) -0.0070(2) 0.8753(9) 0.015(2) Uani 1 d .
O9 O 0.7648(4) 0.2489(2) 0.5850(7) 0.015(2) Uani 1 d .
O10 O 0.7559(5) 0.1565(3) 0.4689(8) 0.018(2) Uani 1 d .
O11 O 0.7413(5) 0.5076(3) -0.0047(8) 0.016(2) Uani 1 d .
O12 O 0.6584(4) 0.2944(3) 0.4411(10) 0.021(2) Uani 1 d .
O13 O 0.7467(5) -0.0070(3) 0.9706(8) 0.015(2) Uani 1 d .
O14 O 0.5007(4) 0.0746(3) 0.9291(9) 0.015(2) Uani 1 d .
O15 O 0.6452(4) 0.2028(2) 0.5262(9) 0.015(2) Uani 1 d .
O16 O 0.4933(4) 0.4273(2) 0.0562(9) 0.011(2) Uani 1 d .
O17 O 0.4956(4) -0.0831(2) 0.9227(10) 0.016(2) Uani 1 d .
O18 O 0.4880(4) 0.5857(2) 0.0595(9) 0.015(2) Uani 1 d .
O19 O 0.6082(4) -0.0418(3) 0.8480(9) 0.015(2) Uani 1 d .
O20 O 0.3393(4) -0.0480(3) 1.0249(9) 0.015(2) Uani 1 d .
O21 O 0.3337(5) 0.5488(3) -0.0512(9) 0.018(2) Uani 1 d .
O22 O 0.6050(4) 0.5439(3) 0.1162(9) 0.015(2) Uani 1 d .
O23 O 0.7022(5) 0.3446(3) 0.2589(8) 0.021(2) Uani 1 d .
O24 O 0.4999(4) 0.0586(3) 1.1924(8) 0.012(2) Uani 1 d .
O25 O 0.7161(4) 0.0029(3) 0.7056(8) 0.013(2) Uani 1 d .
O26 O 0.7123(5) 0.4976(3) 0.2617(8) 0.016(2) Uani 1 d .
O27 O 0.6947(5) 0.1532(3) 0.6961(8) 0.017(2) Uani 1 d .
O28 O 0.4576(5) 0.6058(3) -0.2337(9) 0.019(2) Uani 1 d .
O29 O 0.4962(5) 0.4414(3) -0.2115(8) 0.016(2) Uani 1 d .
O30 O 0.5882(4) 0.3707(2) 0.0429(10) 0.018(2) Uani 1 d .
O31 O 0.4589(5) -0.1071(3) 1.2121(8) 0.013(2) Uani 1 d .
O32 O 0.5962(4) 0.1318(3) 0.9255(9) 0.018(2) Uani 1 d .
O33 O 0.3752(5) -0.1278(3) 0.9921(8) 0.017(2) Uani 1 d .
O34 O 0.3636(5) 0.6309(3) -0.0271(9) 0.021(2) Uani 1 d .
O35 O 0.6128(4) 0.2081(2) 1.0263(7) 0.019(2) Uani 1 d .
O36 O 0.7284(4) 0.3416(3) -0.0324(8) 0.020(2) Uani 1 d .
O37 O 0.6077(4) 0.2834(2) 1.0910(8) 0.020(2) Uani 1 d .
O38 O 0.5604(4) 0.1955(3) 0.7592(8) 0.027(2) Uani 1 d .
F1 F 0.6003(4) 0.0159(2) 1.0416(8) 0.020(2) Uani 1 d .
F2 F 0.4742(4) 0.5295(2) -0.1506(8) 0.019(2) Uani 1 d .
F3 F 0.4776(4) -0.0283(2) 1.1313(8) 0.021(2) Uani 1 d .
F4 F 0.5960(4) 0.4848(2) -0.0710(9) 0.026(2) Uani 1 d .
OW1 O 0.8182(8) 0.4259(4) 0.2536(16) 0.090(5) Uani 1 d .
OW2 O 0.8064(9) 0.0845(4) 0.7329(18) 0.113(7) Uani 1 d .
N1 N 0.5457(6) 0.1471(4) 0.2105(11) 0.036(3) Uiso 1 d D
N2 N 0.3610(7) 0.4534(4) 0.2362(12) 0.032(3) Uiso 1 d D
C1 C 0.3299(15) 0.4135(7) 0.2027(26) 0.146(11) Uiso 1 d D
C2 C 0.2870(16) 0.3896(8) 0.2867(37) 0.231(19) Uiso 1 d D
C3 C 0.3146(21) 0.3664(10) 0.3955(32) 0.283(22) Uiso 1 d D
C4 C 0.3491(23) 0.3272(10) 0.3763(45) 0.296(25) Uiso 1 d D
C5 C 0.4119(22) 0.3153(9) 0.4578(41) 0.269(22) Uiso 1 d D
C6 C 0.4468(20) 0.2762(8) 0.4446(43) 0.246(20) Uiso 1 d D
C7 C 0.4175(25) 0.2440(8) 0.3689(43) 0.305(27) Uiso 1 d D
C8 C 0.4473(13) 0.2018(7) 0.3837(21) 0.121(9) Uiso 1 d D
C9 C 0.4223(12) 0.1743(8) 0.2825(28) 0.186(14) Uiso 1 d D
C10 C 0.4666(9) 0.1580(6) 0.1790(18) 0.074(6) Uiso 1 d D
N3 N 0.1400(6) 0.0440(3) 0.2425(12) 0.029(3) Uiso 1 d D
N4 N -0.0876(9) 0.3593(6) 0.2543(18) 0.093(6) Uiso 1 d D
CA C 0.1504(7) 0.0837(4) 0.1683(13) 0.035(3) Uiso 1 d D
CB C 0.2237(11) 0.1061(6) 0.2049(22) 0.109(9) Uiso 1 d D
CC C 0.2235(14) 0.1207(7) 0.3445(23) 0.156(12) Uiso 1 d D
CD C 0.1713(18) 0.1536(8) 0.3859(33) 0.216(17) Uiso 1 d D
CE C 0.1791(21) 0.1967(8) 0.3425(36) 0.249(20) Uiso 1 d D
CF C 0.1436(24) 0.2298(8) 0.4299(34) 0.292(24) Uiso 1 d D
CG C 0.1330(21) 0.2712(9) 0.3639(41) 0.320(27) Uiso 1 d D
CH C 0.0678(16) 0.2970(10) 0.4093(31) 0.231(18) Uiso 1 d D
CI C 0.0384(13) 0.3292(9) 0.3147(38) 0.201(16) Uiso 1 d D
CJ C -0.0473(14) 0.3172(8) 0.2629(31) 0.162(12) Uiso 1 d D
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'
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'
P P 0.1023 0.0942 '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'
F F 0.0171 0.0103 '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'
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
O17 Ga1 O31 112.4(4) . .
O17 Ga1 O20 115.2(4) . .
O31 Ga1 O20 132.4(4) . .
O17 Ga1 O33 89.0(4) . .
O31 Ga1 O33 92.6(4) . .
O20 Ga1 O33 90.0(4) . .
O17 Ga1 F3 91.3(3) . .
O31 Ga1 F3 88.1(3) . .
O20 Ga1 F3 89.1(3) . .
O33 Ga1 F3 179.1(3) . .
O24 Ga2 O14 89.1(4) . .
O24 Ga2 O8 175.6(3) . .
O14 Ga2 O8 89.6(4) . .
O24 Ga2 O7 94.7(4) . .
O14 Ga2 O7 94.9(3) . .
O8 Ga2 O7 89.6(4) . .
O24 Ga2 F3 95.6(4) . .
O14 Ga2 F3 173.9(4) . .
O8 Ga2 F3 85.5(4) . .
O7 Ga2 F3 88.7(3) . .
O24 Ga2 F1 86.4(3) . .
O14 Ga2 F1 90.8(3) . .
O8 Ga2 F1 89.4(3) . .
O7 Ga2 F1 174.2(3) . .
F3 Ga2 F1 85.5(3) . .
O19 Ga3 O13 105.0(4) . .
O19 Ga3 O2 131.7(4) . .
O13 Ga3 O2 123.2(4) . .
O19 Ga3 O25 92.7(4) . .
O13 Ga3 O25 91.1(3) . .
O2 Ga3 O25 89.9(4) . .
O19 Ga3 F1 89.3(3) . .
O13 Ga3 F1 91.7(3) . .
O2 Ga3 F1 86.1(4) . .
O25 Ga3 F1 176.0(3) . .
O11 Ga4 O22 104.2(4) . .
O11 Ga4 O1 122.3(4) . .
O22 Ga4 O1 133.1(4) . .
O11 Ga4 O26 93.2(4) . .
O22 Ga4 O26 94.9(4) . .
O1 Ga4 O26 88.1(4) . .
O11 Ga4 F4 90.7(4) . .
O22 Ga4 F4 88.1(4) . .
O1 Ga4 F4 86.4(3) . .
O26 Ga4 F4 174.4(3) . .
O28 Ga5 O21 132.1(4) . .
O28 Ga5 O18 111.8(4) . .
O21 Ga5 O18 115.7(4) . .
O28 Ga5 O34 93.5(4) . .
O21 Ga5 O34 90.6(4) . .
O18 Ga5 O34 92.4(4) . .
O28 Ga5 F2 84.6(4) . .
O21 Ga5 F2 88.3(3) . .
O18 Ga5 F2 91.4(3) . .
O34 Ga5 F2 176.2(3) . .
O29 Ga6 O5 176.1(4) . .
O29 Ga6 O16 90.2(3) . .
O5 Ga6 O16 86.9(4) . .
O29 Ga6 O3 94.5(4) . .
O5 Ga6 O3 88.3(3) . .
O16 Ga6 O3 92.6(3) . .
O29 Ga6 F2 98.2(3) . .
O5 Ga6 F2 84.7(3) . .
O16 Ga6 F2 171.5(4) . .
O3 Ga6 F2 87.6(3) . .
O29 Ga6 F4 85.7(4) . .
O5 Ga6 F4 91.9(3) . .
O16 Ga6 F4 94.3(3) . .
O3 Ga6 F4 173.1(3) . .
F2 Ga6 F4 85.5(3) . .
O36 Ga7 O37 116.1(4) . 1_554
O36 Ga7 O23 109.2(4) . .
O37 Ga7 O23 115.6(4) 1_554 .
O36 Ga7 O30 96.6(4) . .
O37 Ga7 O30 104.2(3) 1_554 .
O23 Ga7 O30 113.7(4) . .
O32 Ga8 O10 91.1(4) . 4_655
O32 Ga8 O35 88.0(3) . .
O10 Ga8 O35 95.8(3) 4_655 .
O32 Ga8 O6 173.7(3) . 4_655
O10 Ga8 O6 93.3(3) 4_655 4_655
O35 Ga8 O6 87.1(3) . 4_655
O32 Ga8 O27 96.2(4) . .
O10 Ga8 O27 91.6(3) 4_655 .
O35 Ga8 O27 171.4(3) . .
O6 Ga8 O27 88.2(3) 4_655 .
O32 Ga8 O38 85.5(3) . .
O10 Ga8 O38 173.7(3) 4_655 .
O35 Ga8 O38 89.4(3) . .
O6 Ga8 O38 90.5(3) 4_655 .
O27 Ga8 O38 83.5(3) . .
O12 Ga9 O15 110.4(4) . .
O12 Ga9 O6 123.8(4) . .
O15 Ga9 O6 125.3(3) . .
O12 Ga9 O4 94.0(4) . 1_554
O15 Ga9 O4 93.5(3) . 1_554
O6 Ga9 O4 89.8(3) . 1_554
O12 Ga9 O9 90.8(3) . .
O15 Ga9 O9 84.7(3) . .
O6 Ga9 O9 87.6(3) . .
O4 Ga9 O9 175.1(3) 1_554 .
O13 P1 O25 108.0(5) 3_455 2_655
O13 P1 O7 107.2(5) 3_455 .
O25 P1 O7 111.4(5) 2_655 .
O13 P1 O20 107.4(5) 3_455 .
O25 P1 O20 109.3(5) 2_655 .
O7 P1 O20 113.4(4) . .
O8 P2 O24 110.5(5) . 2_654
O8 P2 O19 110.7(5) . .
O24 P2 O19 110.6(5) 2_654 .
O8 P2 O17 110.5(5) . .
O24 P2 O17 105.9(5) 2_654 .
O19 P2 O17 108.5(5) . .
O14 P3 O32 109.9(5) . .
O14 P3 O2 113.4(5) . .
O32 P3 O2 110.3(5) . .
O14 P3 O31 109.5(5) . 2_654
O32 P3 O31 106.5(5) . 2_654
O2 P3 O31 107.0(5) . 2_654
O5 P4 O22 110.4(5) . .
O5 P4 O29 110.5(5) . 2_665
O22 P4 O29 110.0(5) . 2_665
O5 P4 O18 111.1(5) . .
O22 P4 O18 108.6(5) . .
O29 P4 O18 106.1(5) 2_665 .
O3 P5 O26 112.1(5) . 2_664
O3 P5 O11 106.4(5) . 3_465
O26 P5 O11 108.7(5) 2_664 3_465
O3 P5 O21 113.4(5) . .
O26 P5 O21 110.0(5) 2_664 .
O11 P5 O21 105.9(5) 3_465 .
O16 P6 O28 110.9(5) . 2_665
O16 P6 O1 115.9(5) . .
O28 P6 O1 107.8(5) 2_665 .
O16 P6 O30 106.5(5) . .
O28 P6 O30 107.4(5) 2_665 .
O1 P6 O30 107.9(5) . .
O4 P7 O35 108.6(4) . .
O4 P7 O9 109.7(4) . 4_655
O35 P7 O9 113.9(4) . 4_655
O4 P7 O37 108.8(4) . .
O35 P7 O37 108.9(4) . .
O9 P7 O37 106.7(4) 4_655 .
O10 P8 O27 111.7(5) . .
O10 P8 O33 108.8(5) . 2_654
O27 P8 O33 111.4(5) . 2_654
O10 P8 O15 109.5(5) . .
O27 P8 O15 108.4(5) . .
O33 P8 O15 106.9(5) 2_654 .
O12 P9 O34 108.1(5) . 2_665
O12 P9 O36 110.4(5) . 4_655
O34 P9 O36 111.1(5) 2_665 4_655
O12 P9 O23 112.2(5) . .
O34 P9 O23 112.2(5) 2_665 .
O36 P9 O23 102.8(5) 4_655 .
P6 O1 Ga4 137.1(5) . .
P3 O2 Ga3 139.4(5) . .
P5 O3 Ga6 132.3(5) . .
P7 O4 Ga9 132.3(4) . 1_556
P4 O5 Ga6 129.9(5) . .
Ga9 O6 Ga8 115.8(4) . 4_654
P1 O7 Ga2 131.5(5) . .
P2 O8 Ga2 131.5(6) . .
P7 O9 Ga9 133.1(4) 4_654 .
P8 O10 Ga8 155.3(6) . 4_654
P5 O11 Ga4 152.3(6) 3_565 .
P9 O12 Ga9 132.3(5) . .
P1 O13 Ga3 151.6(6) 3 .
P3 O14 Ga2 134.4(5) . .
P8 O15 Ga9 117.6(5) . .
P6 O16 Ga6 130.2(5) . .
P2 O17 Ga1 125.1(5) . .
P4 O18 Ga5 124.1(5) . .
P2 O19 Ga3 125.8(5) . .
P1 O20 Ga1 134.7(5) . .
P5 O21 Ga5 133.3(5) . .
P4 O22 Ga4 125.0(5) . .
P9 O23 Ga7 140.9(6) . .
P2 O24 Ga2 126.8(5) 2_655 .
P1 O25 Ga3 130.6(5) 2_654 .
P5 O26 Ga4 134.2(5) 2_665 .
P8 O27 Ga8 138.2(5) . .
P6 O28 Ga5 122.6(5) 2_664 .
P4 O29 Ga6 128.9(5) 2_664 .
P6 O30 Ga7 124.4(6) . .
P3 O31 Ga1 120.9(5) 2_655 .
P3 O32 Ga8 134.4(6) . .
P8 O33 Ga1 135.4(5) 2_655 .
P9 O34 Ga5 138.4(6) 2_664 .
P7 O35 Ga8 129.3(4) . .
P9 O36 Ga7 150.4(5) 4_654 .
P7 O37 Ga7 121.3(4) . 1_556
Ga3 F1 Ga2 120.8(4) . .
Ga6 F2 Ga5 127.0(4) . .
Ga2 F3 Ga1 125.4(4) . .
Ga6 F4 Ga4 119.7(5) . .
C2 C1 N2 124.5(22) . .
C1 C2 C3 126.3(24) . .
C2 C3 C4 121.0(26) . .
C3 C4 C5 119.5(28) . .
C6 C5 C4 121.5(21) . .
C7 C6 C5 124.3(21) . .
C6 C7 C8 120.6(26) . .
C9 C8 C7 113.6(19) . .
C10 C9 C8 126.7(19) . .
C9 C10 N1 116.9(15) . .
N3 CA CB 113.1(11) . .
CC CB CA 112.4(14) . .
CD CC CB 120.1(18) . .
CC CD CE 123.3(22) . .
CD CE CF 117.4(24) . .
CG CF CE 114.9(25) . .
CH CG CF 117.3(26) . .
CG CH CI 117.2(24) . .
CH CI CJ 110.6(20) . .
N4 CJ CI 103.1(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ga1 O17 1.851(9) .
Ga1 O31 1.861(8) .
Ga1 O20 1.860(8) .
Ga1 O33 1.927(8) .
Ga1 F3 2.017(7) .
Ga2 O24 1.924(9) .
Ga2 O14 1.931(9) .
Ga2 O8 1.931(9) .
Ga2 O7 1.935(7) .
Ga2 F3 2.001(7) .
Ga2 F1 2.024(7) .
Ga3 O19 1.855(8) .
Ga3 O13 1.856(8) .
Ga3 O2 1.878(8) .
Ga3 O25 1.980(8) .
Ga3 F1 1.989(8) .
Ga4 O11 1.834(8) .
Ga4 O22 1.870(8) .
Ga4 O1 1.894(8) .
Ga4 O26 1.950(8) .
Ga4 F4 1.997(9) .
Ga5 O28 1.845(9) .
Ga5 O21 1.863(8) .
Ga5 O18 1.865(8) .
Ga5 O34 1.965(9) .
Ga5 F2 2.049(7) .
Ga6 O29 1.910(9) .
Ga6 O5 1.940(8) .
Ga6 O16 1.952(8) .
Ga6 O3 1.956(8) .
Ga6 F2 1.983(7) .
Ga6 F4 1.988(7) .
Ga7 O36 1.821(8) .
Ga7 O37 1.822(7) 1_554
Ga7 O23 1.826(8) .
Ga7 O30 1.842(8) .
Ga8 O32 1.903(8) .
Ga8 O10 1.939(8) 4_655
Ga8 O35 1.967(7) .
Ga8 O6 1.967(7) 4_655
Ga8 O27 2.079(8) .
Ga8 O38 2.115(8) .
Ga9 O12 1.883(8) .
Ga9 O15 1.892(8) .
Ga9 O6 1.901(7) .
Ga9 O4 1.973(8) 1_554
Ga9 O9 2.023(7) .
P1 O13 1.512(9) 3_455
P1 O25 1.549(9) 2_655
P1 O7 1.550(8) .
P1 O20 1.552(9) .
P2 O8 1.527(8) .
P2 O24 1.528(9) 2_654
P2 O19 1.533(8) .
P2 O17 1.547(9) .
P3 O14 1.518(9) .
P3 O32 1.530(9) .
P3 O2 1.540(9) .
P3 O31 1.576(8) 2_654
P4 O5 1.535(9) .
P4 O22 1.539(8) .
P4 O29 1.543(9) 2_665
P4 O18 1.564(9) .
P5 O3 1.504(8) .
P5 O26 1.540(8) 2_664
P5 O11 1.548(9) 3_465
P5 O21 1.565(9) .
P6 O16 1.521(8) .
P6 O28 1.542(10) 2_665
P6 O1 1.548(9) .
P6 O30 1.569(9) .
P7 O4 1.528(8) .
P7 O35 1.539(8) .
P7 O9 1.544(7) 4_655
P7 O37 1.567(7) .
P8 O10 1.526(8) .
P8 O27 1.530(9) .
P8 O33 1.532(9) 2_654
P8 O15 1.554(8) .
P9 O12 1.524(9) .
P9 O34 1.527(9) 2_665
P9 O36 1.539(9) 4_655
P9 O23 1.569(8) .
O4 Ga9 1.973(7) 1_556
O6 Ga8 1.967(7) 4_654
O9 P7 1.544(7) 4_654
O10 Ga8 1.939(8) 4_654
O11 P5 1.548(9) 3_565
O13 P1 1.512(9) 3
O24 P2 1.528(9) 2_655
O25 P1 1.549(9) 2_654
O26 P5 1.540(8) 2_665
O28 P6 1.542(10) 2_664
O29 P4 1.543(9) 2_664
O31 P3 1.577(8) 2_655
O33 P8 1.532(9) 2_655
O34 P9 1.527(9) 2_664
O36 P9 1.539(8) 4_654
O37 Ga7 1.822(7) 1_556
N1 C10 1.46(2) .
N2 C1 1.44(2) .
C1 C2 1.37(2) .
C2 C3 1.41(2) .
C3 C4 1.42(2) .
C4 C5 1.42(2) .
C5 C6 1.41(2) .
C6 C7 1.39(2) .
C7 C8 1.47(2) .
C8 C9 1.42(2) .
C9 C10 1.40(2) .
N3 CA 1.500(14) .
N4 CJ 1.54(2) .
CA CB 1.52(2) .
CB CC 1.48(2) .
CC CD 1.47(2) .
CD CE 1.47(2) .
CE CF 1.52(2) .
CF CG 1.51(2) .
CG CH 1.49(2) .
CH CI 1.50(2) .
CI CJ 1.63(2) .
