#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/14/2011413.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2011413
loop_
_publ_author_name
'Swenson, Dale C.'
'Dagorne, Samuel'
'Jordan, Richard F.'
_publ_section_title
;
 A dicationic gallium--oxo--hydroxide cage compound
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1213
_journal_page_last               1215
_journal_paper_doi               10.1107/S0108270100009902
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac
'[Ga12 C12 H42 O14] (C24 F20 B1)2, 2C6 H5 Cl, 2H2 O'
_chemical_formula_moiety
'C12 H42 Ga12 O14 2+, 2C24 F20 B1 1-, 2C6 H5 Cl, 2H2 O'
_chemical_formula_sum            'C72 H56 B2 Cl2 F40 Ga12 O16'
_chemical_formula_weight         2866.32
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                101.98(2)
_cell_angle_beta                 106.91(2)
_cell_angle_gamma                83.71(2)
_cell_formula_units_Z            1
_cell_length_a                   13.532(3)
_cell_length_b                   15.223(5)
_cell_length_c                   12.755(3)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    210(2)
_cell_measurement_theta_max      14.9
_cell_measurement_theta_min      11.2
_cell_volume                     2455.7(12)
_computing_cell_refinement       'CAD-4 Operations Manual'
_computing_data_collection
'CAD-4 Operations Manual (Enraf-Nonius, 1977)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL (Sheldrick, 1995)'
_diffrn_ambient_temperature      210(2)
_diffrn_measured_fraction_theta_full .944
_diffrn_measured_fraction_theta_max .944
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       θ-2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .073
_diffrn_reflns_av_sigmaI/netI    .1094
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10851
_diffrn_reflns_theta_full        24.91
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        15.2
_diffrn_standards_interval_time  120
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    3.421
_exptl_absorpt_correction_T_max  .540
_exptl_absorpt_correction_T_min  .329
_exptl_absorpt_correction_type   '\y scans'
_exptl_absorpt_process_details   '(MolEN; Fair, 1990)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.938
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          .34
_exptl_crystal_size_mid          .28
_exptl_crystal_size_min          .18
_refine_diff_density_max         .55
_refine_diff_density_min         -.76
_refine_ls_extinction_coef       .0029(3)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     620
_refine_ls_number_reflns         8067
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          .132
_refine_ls_R_factor_gt           .056
_refine_ls_shift/su_max          .009
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0413P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .122
_reflns_number_gt                4561
_reflns_number_total             8067
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            fg1603.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2455.7(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2011413
_cod_database_fobs_code          2011413
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Ga1 -.02716(6) .61462(7) .72588(8) .0395(3) Uani d . 1 . . Ga
Ga2 -.12731(6) .68139(7) .49122(8) .0393(3) Uani d . 1 . . Ga
Ga3 .00431(6) .60410(7) .31370(8) .0380(3) Uani d . 1 . . Ga
Ga4 .12123(6) .67728(7) .57710(8) .0390(3) Uani d . 1 . . Ga
Ga5 .21804(6) .48995(7) .46133(8) .0383(3) Uani d . 1 . . Ga
Ga6 .19113(6) .51130(7) .70914(8) .0384(3) Uani d . 1 . . Ga
C1 -.0722(7) .6618(7) .8566(7) .059(3) Uani d . 1 . . C
H1A -.0286 .7088 .9025 .088 Uiso calc R 1 . . H
H1B -.0681 .6146 .8976 .088 Uiso calc R 1 . . H
H1C -.1424 .6854 .8353 .088 Uiso calc R 1 . . H
C2 -.1809(7) .8022(6) .5236(9) .068(3) Uani d . 1 . . C
H2A -.1686 .8364 .4737 .103 Uiso calc R 1 . . H
H2B -.1472 .8286 .5991 .103 Uiso calc R 1 . . H
H2C -.2540 .8024 .5141 .103 Uiso calc R 1 . . H
C3 -.0387(7) .6729(6) .2004(9) .061(3) Uani d . 1 . . C
H3A -.1013 .6503 .1478 .091 Uiso calc R 1 . . H
H3B .0142 .6689 .1630 .091 Uiso calc R 1 . . H
H3C -.0511 .7345 .2324 .091 Uiso calc R 1 . . H
C4 .2086(6) .7753(6) .5933(7) .049(2) Uani d . 1 . . C
H4A .2606 .7802 .6636 .074 Uiso calc R 1 . . H
H4B .1671 .8305 .5905 .074 Uiso calc R 1 . . H
H4C .2412 .7635 .5339 .074 Uiso calc R 1 . . H
C5 .3608(6) .4564(7) .4715(8) .056(3) Uani d . 1 . . C
H5A .3738 .4566 .4015 .084 Uiso calc R 1 . . H
H5B .3766 .3972 .4891 .084 Uiso calc R 1 . . H
H5C .4035 .4985 .5290 .084 Uiso calc R 1 . . H
C6 .3008(6) .5546(7) .8401(6) .049(2) Uani d . 1 . . C
H6A .3373 .5045 .8722 .073 Uiso calc R 1 . . H
H6B .2717 .5945 .8936 .073 Uiso calc R 1 . . H
H6C .3478 .5862 .8195 .073 Uiso calc R 1 . . H
O7 .1262(3) .3968(4) .4158(4) .0375(14) Uani d . 1 . . O
O8 -.0539(3) .4933(4) .2882(4) .0369(14) Uani d . 1 . . O
O9 .1802(4) .5611(4) .5844(5) .0391(14) Uani d . 1 . . O
O10 .0014(4) .6555(4) .4569(4) .0406(15) Uani d . 1 . . O
O11 .0611(4) .6916(4) .6995(5) .0447(15) Uani d . 1 . . O
H11 .0760 .7383 .7481 .054 Uiso calc R 1 . . H
O12 -.2113(4) .6128(4) .3535(5) .0461(16) Uani d . 1 . . O
H12 -.2623 .6411 .3174 .055 Uiso calc R 1 . . H
O13 .1478(4) .5621(4) .3521(5) .0476(16) Uani d . 1 . . O
H13 .1842 .5773 .3164 .057 Uiso calc R 1 . . H
B10 -.6254(6) .7575(6) .2496(7) .029(2) Uani d . 1 . . B
C11 -.6665(6) .6538(6) .1930(8) .044(2) Uani d . 1 . . C
F12 -.4992(3) .5922(3) .2695(4) .0524(14) Uani d . 1 . . F
C12 -.5963(5) .5769(7) .2022(7) .041(2) Uani d . 1 . . C
F13 -.5487(4) .4240(4) .1796(5) .0667(16) Uani d . 1 . . F
C13 -.6187(6) .4927(7) .1584(8) .046(2) Uani d . 1 . . C
F14 -.7441(4) .3892(4) .0406(5) .0769(18) Uani d . 1 . . F
C14 -.7202(6) .4741(6) .0949(8) .047(2) Uani d . 1 . . C
F15 -.8851(4) .5296(4) .0057(5) .0724(18) Uani d . 1 . . F
C15 -.7923(7) .5454(8) .0758(8) .056(3) Uani d . 1 . . C
F16 -.8383(3) .6956(4) .0962(4) .0532(14) Uani d . 1 . . F
C16 -.7630(6) .6307(7) .1220(8) .048(2) Uani d . 1 . . C
C21 -.5524(5) .7643(5) .1639(7) .034(2) Uani d . 1 . . C
F22 -.3850(3) .7414(4) .2903(4) .0539(14) Uani d . 1 . . F
C22 -.4445(7) .7549(6) .1844(8) .050(3) Uani d . 1 . . C
F23 -.2833(3) .7483(4) .1466(5) .0641(16) Uani d . 1 . . F
C23 -.3920(6) .7564(7) .1103(10) .060(3) Uani d . 1 . . C
C24 -.4376(7) .7656(7) .0060(9) .055(3) Uani d . 1 . . C
F24 -.3879(5) .7701(4) -.0679(5) .0763(18) Uani d . 1 . . F
F25 -.5989(4) .7798(4) -.1314(4) .0754(18) Uani d . 1 . . F
C25 -.5480(8) .7717(7) -.0285(8) .060(3) Uani d . 1 . . C
F26 -.7038(4) .7759(4) .0148(4) .0570(14) Uani d . 1 . . F
C26 -.5977(6) .7712(6) .0498(8) .049(2) Uani d . 1 . . C
C31 -.5615(6) .7729(6) .3796(7) .044(2) Uani d . 1 . . C
F32 -.4895(4) .9015(4) .3638(4) .0545(14) Uani d . 1 . . F
C32 -.5005(6) .8429(6) .4285(8) .045(2) Uani d . 1 . . C
F33 -.3912(5) .9382(4) .5800(5) .0794(19) Uani d . 1 . . F
C33 -.4515(7) .8670(7) .5398(9) .061(3) Uani d . 1 . . C
F34 -.4135(5) .8359(5) .7215(4) .095(2) Uani d . 1 . . F
C34 -.4604(9) .8133(8) .6121(9) .068(3) Uani d . 1 . . C
F35 -.5342(4) .6922(5) .6367(5) .082(2) Uani d . 1 . . F
C35 -.5247(7) .7415(8) .5664(7) .055(3) Uani d . 1 . . C
F36 -.6279(4) .6488(4) .4219(4) .0587(15) Uani d . 1 . . F
C36 -.5707(6) .7224(7) .4551(8) .049(2) Uani d . 1 . . C
C41 -.7184(6) .8388(7) .2436(7) .043(2) Uani d . 1 . . C
F42 -.7987(4) .7506(4) .3270(5) .0590(15) Uani d . 1 . . F
C42 -.7970(6) .8263(7) .2928(8) .046(2) Uani d . 1 . . C
F43 -.9431(4) .8789(5) .3586(5) .0777(19) Uani d . 1 . . F
C43 -.8720(6) .8934(8) .3068(8) .056(3) Uani d . 1 . . C
F44 -.9501(4) 1.0379(4) .2838(5) .0816(19) Uani d . 1 . . F
C44 -.8765(7) .9704(8) .2734(9) .067(3) Uani d . 1 . . C
C45 -.8003(7) .9841(6) .2209(8) .049(2) Uani d . 1 . . C
F45 -.8000(5) 1.0628(4) .1894(5) .0822(19) Uani d . 1 . . F
F46 -.6533(4) .9399(4) .1677(5) .0607(15) Uani d . 1 . . F
C46 -.7212(6) .9205(7) .2146(8) .055(3) Uani d . 1 . . C
O90 .1099(6) .8402(6) .8557(8) .088(2) Uani d D 1 . . O
H90A .088 .882 .820 .105 Uiso d D 1 . . H
H90B .1743 .844 .878 .105 Uiso d D 1 . . H
Cl01 -1.132(3) .927(3) .088(4) .116(8) Uani d PG .315(5) A 1 Cl
C101 -1.232(2) .9610(17) .150(2) .100(5) Uiso d PG .315(5) A 1 C
C102 -1.325(2) .996(3) .089(2) .100(5) Uiso d PG .315(5) A 1 C
H102 -1.3338 1.0014 .0151 .120 Uiso calc PR .315(5) A 1 H
C103 -1.406(2) 1.024(3) .138(3) .100(5) Uiso d PG .315(5) A 1 C
H103 -1.4679 1.0474 .0968 .120 Uiso calc PR .315(5) A 1 H
C104 -1.393(2) 1.016(3) .247(3) .100(5) Uiso d PG .315(5) A 1 C
H104 -1.4467 1.0344 .2802 .120 Uiso calc PR .315(5) A 1 H
C105 -1.300(3) .981(3) .308(3) .100(5) Uiso d PG .315(5) A 1 C
H105 -1.2915 .9755 .3819 .120 Uiso calc PR .315(5) A 1 H
C106 -1.220(2) .953(3) .259(3) .100(5) Uiso d PG .315(5) A 1 C
H106 -1.1575 .9296 .3002 .120 Uiso calc PR .315(5) A 1 H
Cl11 -1.111(3) .895(3) .076(4) .116(8) Uani d PG .315(5) A 2 Cl
C111 -1.207(2) .9370(18) .141(3) .100(5) Uiso d PG .315(5) A 2 C
C112 -1.303(3) .968(3) .080(2) .100(5) Uiso d PG .315(5) A 2 C
H112 -1.3151 .9669 .0043 .120 Uiso calc PR .315(5) A 2 H
C113 -1.380(2) 1.001(3) .133(3) .100(5) Uiso d PG .315(5) A 2 C
H113 -1.4433 1.0223 .0918 .120 Uiso calc PR .315(5) A 2 H
C114 -1.361(2) 1.003(3) .246(3) .100(5) Uiso d PG .315(5) A 2 C
H114 -1.4124 1.0257 .2813 .120 Uiso calc PR .315(5) A 2 H
C115 -1.266(3) .972(3) .307(3) .100(5) Uiso d PG .315(5) A 2 C
H115 -1.2532 .9736 .3832 .120 Uiso calc PR .315(5) A 2 H
C116 -1.189(2) .939(3) .255(3) .100(5) Uiso d PG .315(5) A 2 C
H116 -1.1250 .9182 .2957 .120 Uiso calc PR .315(5) A 2 H
Cl21 -1.293(6) 1.026(7) .431(4) .145(9) Uani d PG .185(5) A 3 Cl
C121 -1.279(4) 1.000(4) .297(3) .085(8) Uiso d PG .185(5) A 3 C
C122 -1.187(4) .958(4) .278(3) .085(8) Uiso d PG .185(5) A 3 C
H122 -1.1339 .9434 .3372 .102 Uiso calc PR .185(5) A 3 H
C123 -1.176(3) .938(4) .170(4) .085(8) Uiso d PG .185(5) A 3 C
H123 -1.1152 .9100 .1579 .102 Uiso calc PR .185(5) A 3 H
C124 -1.256(4) .960(4) .082(3) .085(8) Uiso d PG .185(5) A 3 C
H124 -1.2489 .9470 .0100 .102 Uiso calc PR .185(5) A 3 H
C125 -1.348(3) 1.003(4) .101(4) .085(8) Uiso d PG .185(5) A 3 C
H125 -1.4012 1.0175 .0414 .102 Uiso calc PR .185(5) A 3 H
C126 -1.359(3) 1.023(4) .208(4) .085(8) Uiso d PG .185(5) A 3 C
H126 -1.4199 1.0509 .2208 .102 Uiso calc PR .185(5) A 3 H
Cl31 -1.294(6) 1.013(7) .400(4) .145(9) Uani d PG .18 A 4 Cl
C131 -1.292(4) .994(4) .261(3) .085(8) Uiso d PG .185(5) A 4 C
C132 -1.200(3) .967(4) .233(3) .085(8) Uiso d PG .185(5) A 4 C
H132 -1.1395 .9592 .2891 .102 Uiso calc PR .185(5) A 4 H
C133 -1.199(3) .951(4) .123(3) .085(8) Uiso d PG .185(5) A 4 C
H133 -1.1370 .9332 .1041 .102 Uiso calc PR .185(5) A 4 H
C134 -1.289(4) .963(4) .040(3) .085(8) Uiso d PG .185(5) A 4 C
H134 -1.2883 .9525 -.0346 .102 Uiso calc PR .185(5) A 4 H
C135 -1.381(3) .990(4) .067(4) .085(8) Uiso d PG .185(5) A 4 C
H135 -1.4420 .9977 .0117 .102 Uiso calc PR .185(5) A 4 H
C136 -1.383(3) 1.006(4) .178(4) .085(8) Uiso d PG .185(5) A 4 C
H136 -1.4445 1.0236 .1967 .102 Uiso calc PR .185(5) A 4 H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B .0013 .0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F .0171 .0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl .1484 .1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga .2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .0060 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O8 Ga1 O7 2_566 2_566 102.2(2) yes
O8 Ga1 O11 2_566 . 98.5(2) yes
O7 Ga1 O11 2_566 . 97.5(2) yes
O8 Ga1 C1 2_566 . 122.3(3) yes
O7 Ga1 C1 2_566 . 118.9(3) yes
O11 Ga1 C1 . . 113.1(4) yes
O7 Ga2 O10 2_566 . 104.3(2) yes
O7 Ga2 C2 2_566 . 119.2(4) yes
O10 Ga2 C2 . . 121.4(4) yes
O7 Ga2 O12 2_566 . 97.8(2) yes
O10 Ga2 O12 . . 96.9(2) yes
C2 Ga2 O12 . . 112.7(3) yes
O10 Ga3 O8 . . 104.1(2) yes
O10 Ga3 C3 . . 119.8(4) yes
O8 Ga3 C3 . . 117.9(3) yes
O10 Ga3 O13 . . 96.1(2) yes
O8 Ga3 O13 . . 97.8(2) yes
C3 Ga3 O13 . . 117.0(3) yes
O9 Ga4 O10 . . 101.8(2) yes
O9 Ga4 O11 . . 97.7(2) yes
O10 Ga4 O11 . . 99.6(2) yes
O9 Ga4 C4 . . 119.8(3) yes
O10 Ga4 C4 . . 121.7(3) yes
O11 Ga4 C4 . . 112.0(3) yes
O7 Ga5 O9 . . 103.2(2) yes
O7 Ga5 C5 . . 117.0(3) yes
O9 Ga5 C5 . . 120.1(3) yes
O7 Ga5 O13 . . 98.1(2) yes
O9 Ga5 O13 . . 98.0(2) yes
C5 Ga5 O13 . . 116.7(3) yes
O9 Ga6 O8 . 2_566 104.4(2) yes
O9 Ga6 O12 . 2_566 98.9(3) yes
O8 Ga6 O12 2_566 2_566 97.2(2) yes
O9 Ga6 C6 . . 115.5(3) yes
O8 Ga6 C6 2_566 . 123.1(3) yes
O12 Ga6 C6 2_566 . 113.6(3) yes
Ga1 C1 H1A . . 109.5 ?
Ga1 C1 H1B . . 109.5 ?
H1A C1 H1B . . 109.5 ?
Ga1 C1 H1C . . 109.5 ?
H1A C1 H1C . . 109.5 ?
H1B C1 H1C . . 109.5 ?
Ga2 C2 H2A . . 109.5 ?
Ga2 C2 H2B . . 109.5 ?
H2A C2 H2B . . 109.5 ?
Ga2 C2 H2C . . 109.5 ?
H2A C2 H2C . . 109.5 ?
H2B C2 H2C . . 109.5 ?
Ga3 C3 H3A . . 109.5 ?
Ga3 C3 H3B . . 109.5 ?
H3A C3 H3B . . 109.5 ?
Ga3 C3 H3C . . 109.5 ?
H3A C3 H3C . . 109.5 ?
H3B C3 H3C . . 109.5 ?
Ga4 C4 H4A . . 109.5 ?
Ga4 C4 H4B . . 109.5 ?
H4A C4 H4B . . 109.5 ?
Ga4 C4 H4C . . 109.5 ?
H4A C4 H4C . . 109.5 ?
H4B C4 H4C . . 109.5 ?
Ga5 C5 H5A . . 109.5 ?
Ga5 C5 H5B . . 109.5 ?
H5A C5 H5B . . 109.5 ?
Ga5 C5 H5C . . 109.5 ?
H5A C5 H5C . . 109.5 ?
H5B C5 H5C . . 109.5 ?
Ga6 C6 H6A . . 109.5 ?
Ga6 C6 H6B . . 109.5 ?
H6A C6 H6B . . 109.5 ?
Ga6 C6 H6C . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
Ga2 O7 Ga5 2_566 . 120.9(3) yes
Ga2 O7 Ga1 2_566 2_566 119.4(3) yes
Ga5 O7 Ga1 . 2_566 119.7(3) yes
Ga3 O8 Ga6 . 2_566 120.1(3) yes
Ga3 O8 Ga1 . 2_566 120.7(2) yes
Ga6 O8 Ga1 2_566 2_566 118.9(3) yes
Ga6 O9 Ga4 . . 120.0(3) yes
Ga6 O9 Ga5 . . 119.4(3) yes
Ga4 O9 Ga5 . . 120.5(3) yes
Ga3 O10 Ga4 . . 123.5(3) yes
Ga3 O10 Ga2 . . 119.8(3) yes
Ga4 O10 Ga2 . . 116.6(3) yes
Ga1 O11 Ga4 . . 129.0(3) yes
Ga1 O11 H11 . . 115.5 ?
Ga4 O11 H11 . . 115.5 ?
Ga6 O12 Ga2 2_566 . 127.7(3) yes
Ga6 O12 H12 2_566 . 116.2 ?
Ga2 O12 H12 . . 116.2 ?
Ga5 O13 Ga3 . . 128.5(3) yes
Ga5 O13 H13 . . 115.8 ?
Ga3 O13 H13 . . 115.8 ?
C31 B10 C41 . . 103.7(6) ?
C31 B10 C11 . . 115.9(7) ?
C41 B10 C11 . . 114.9(6) ?
C31 B10 C21 . . 113.3(6) ?
C41 B10 C21 . . 110.9(7) ?
C11 B10 C21 . . 98.3(6) ?
C16 C11 C12 . . 111.4(8) ?
C16 C11 B10 . . 127.3(8) ?
C12 C11 B10 . . 120.8(7) ?
C13 C12 F12 . . 117.4(8) ?
C13 C12 C11 . . 126.3(8) ?
F12 C12 C11 . . 116.1(8) ?
C12 C13 F13 . . 121.7(8) ?
C12 C13 C14 . . 118.9(8) ?
F13 C13 C14 . . 119.3(9) ?
F14 C14 C15 . . 120.2(8) ?
F14 C14 C13 . . 120.5(8) ?
C15 C14 C13 . . 118.8(9) ?
F15 C15 C16 . . 121.3(9) ?
F15 C15 C14 . . 119.5(9) ?
C16 C15 C14 . . 119.0(8) ?
F16 C16 C15 . . 114.4(8) ?
F16 C16 C11 . . 120.3(9) ?
C15 C16 C11 . . 125.3(9) ?
C22 C21 C26 . . 108.9(8) ?
C22 C21 B10 . . 128.9(8) ?
C26 C21 B10 . . 121.9(6) ?
C23 C22 F22 . . 116.1(8) ?
C23 C22 C21 . . 125.7(9) ?
F22 C22 C21 . . 118.2(8) ?
C24 C23 C22 . . 123.1(8) ?
C24 C23 F23 . . 119.1(9) ?
C22 C23 F23 . . 117.8(9) ?
F24 C24 C23 . . 124.5(9) ?
F24 C24 C25 . . 118.0(10) ?
C23 C24 C25 . . 117.5(9) ?
F25 C25 C26 . . 121.7(9) ?
F25 C25 C24 . . 121.0(9) ?
C26 C25 C24 . . 117.2(9) ?
C25 C26 F26 . . 116.4(8) ?
C25 C26 C21 . . 127.5(8) ?
F26 C26 C21 . . 116.0(8) ?
C32 C31 C36 . . 112.8(9) ?
C32 C31 B10 . . 122.4(9) ?
C36 C31 B10 . . 124.5(8) ?
C31 C32 C33 . . 126.9(10) ?
C31 C32 F32 . . 118.7(8) ?
C33 C32 F32 . . 114.3(9) ?
F33 C33 C32 . . 122.1(11) ?
F33 C33 C34 . . 119.3(10) ?
C32 C33 C34 . . 118.4(10) ?
F34 C34 C35 . . 123.6(11) ?
F34 C34 C33 . . 119.4(12) ?
C35 C34 C33 . . 116.9(10) ?
F35 C35 C36 . . 122.9(11) ?
F35 C35 C34 . . 116.2(9) ?
C36 C35 C34 . . 120.9(11) ?
F36 C36 C35 . . 114.4(10) ?
F36 C36 C31 . . 121.6(8) ?
C35 C36 C31 . . 124.0(10) ?
C46 C41 C42 . . 116.1(8) ?
C46 C41 B10 . . 128.7(8) ?
C42 C41 B10 . . 114.3(8) ?
F42 C42 C43 . . 118.5(8) ?
F42 C42 C41 . . 120.5(8) ?
C43 C42 C41 . . 120.9(9) ?
C44 C43 F43 . . 119.5(9) ?
C44 C43 C42 . . 122.2(10) ?
F43 C43 C42 . . 118.3(10) ?
C43 C44 F44 . . 124.2(11) ?
C43 C44 C45 . . 118.3(9) ?
F44 C44 C45 . . 117.5(10) ?
F45 C45 C46 . . 120.0(9) ?
F45 C45 C44 . . 120.1(8) ?
C46 C45 C44 . . 119.5(10) ?
F46 C46 C41 . . 121.8(8) ?
F46 C46 C45 . . 115.4(10) ?
C41 C46 C45 . . 122.5(10) ?
H90A O90 H90B . . 105.2 ?
C102 C101 C106 . . 120.0 ?
C102 C101 Cl01 . . 120.0 ?
C106 C101 Cl01 . . 120.0 ?
C101 C102 C103 . . 120.0 ?
C101 C102 H102 . . 120.0 ?
C103 C102 H102 . . 120.0 ?
C104 C103 C102 . . 120.0 ?
C104 C103 H103 . . 120.0 ?
C102 C103 H103 . . 120.0 ?
C105 C104 C103 . . 120.0 ?
C105 C104 H104 . . 120.0 ?
C103 C104 H104 . . 120.0 ?
C106 C105 C104 . . 120.0 ?
C106 C105 H105 . . 120.0 ?
C104 C105 H105 . . 120.0 ?
C105 C106 C101 . . 120.0 ?
C105 C106 H106 . . 120.0 ?
C101 C106 H106 . . 120.0 ?
C112 C111 C116 . . 120.0 ?
C112 C111 Cl11 . . 120.0 ?
C116 C111 Cl11 . . 120.0 ?
C111 C112 C113 . . 120.0 ?
C111 C112 H112 . . 120.0 ?
C113 C112 H112 . . 120.0 ?
C114 C113 C112 . . 120.0 ?
C114 C113 H113 . . 120.0 ?
C112 C113 H113 . . 120.0 ?
C113 C114 C115 . . 120.0 ?
C113 C114 H114 . . 120.0 ?
C115 C114 H114 . . 120.0 ?
C116 C115 C114 . . 120.0 ?
C116 C115 H115 . . 120.0 ?
C114 C115 H115 . . 120.0 ?
C111 C116 C115 . . 120.0 ?
C111 C116 H116 . . 120.0 ?
C115 C116 H116 . . 120.0 ?
C126 C121 C122 . . 120.0 ?
C126 C121 Cl21 . . 120.0 ?
C122 C121 Cl21 . . 120.0 ?
C123 C122 C121 . . 120.0 ?
C123 C122 H122 . . 120.0 ?
C121 C122 H122 . . 120.0 ?
C124 C123 C122 . . 120.0 ?
C124 C123 H123 . . 120.0 ?
C122 C123 H123 . . 120.0 ?
C123 C124 C125 . . 120.0 ?
C123 C124 H124 . . 120.0 ?
C125 C124 H124 . . 120.0 ?
C126 C125 C124 . . 120.0 ?
C126 C125 H125 . . 120.0 ?
C124 C125 H125 . . 120.0 ?
C121 C126 C125 . . 120.0 ?
C121 C126 H126 . . 120.0 ?
C125 C126 H126 . . 120.0 ?
C136 C131 C132 . . 120.0 ?
C136 C131 Cl31 . . 120.0 ?
C132 C131 Cl31 . . 120.0 ?
C133 C132 C131 . . 120.0 ?
C133 C132 H132 . . 120.0 ?
C131 C132 H132 . . 120.0 ?
C132 C133 C134 . . 120.0 ?
C132 C133 H133 . . 120.0 ?
C134 C133 H133 . . 120.0 ?
C135 C134 C133 . . 120.0 ?
C135 C134 H134 . . 120.0 ?
C133 C134 H134 . . 120.0 ?
C134 C135 C136 . . 120.0 ?
C134 C135 H135 . . 120.0 ?
C136 C135 H135 . . 120.0 ?
C131 C136 C135 . . 120.0 ?
C131 C136 H136 . . 120.0 ?
C135 C136 H136 . . 120.0 ?
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
Ga1 O8 2_566 1.879(6) yes
Ga1 O7 2_566 1.898(5) yes
Ga1 O11 . 1.901(6) yes
Ga1 C1 . 1.915(9) yes
Ga2 O7 2_566 1.843(6) yes
Ga2 O10 . 1.898(5) yes
Ga2 C2 . 1.910(9) yes
Ga2 O12 . 1.950(5) yes
Ga3 O10 . 1.842(5) yes
Ga3 O8 . 1.868(6) yes
Ga3 C3 . 1.879(10) yes
Ga3 O13 . 1.929(5) yes
Ga4 O9 . 1.868(6) yes
Ga4 O10 . 1.884(5) yes
Ga4 O11 . 1.925(5) yes
Ga4 C4 . 1.945(8) yes
Ga5 O7 . 1.875(5) yes
Ga5 O9 . 1.881(5) yes
Ga5 C5 . 1.917(8) yes
Ga5 O13 . 1.920(6) yes
Ga6 O9 . 1.863(5) yes
Ga6 O8 2_566 1.876(5) yes
Ga6 O12 2_566 1.916(6) yes
Ga6 C6 . 1.934(8) yes
C1 H1A . .9600 ?
C1 H1B . .9600 ?
C1 H1C . .9600 ?
C2 H2A . .9600 ?
C2 H2B . .9600 ?
C2 H2C . .9600 ?
C3 H3A . .9600 ?
C3 H3B . .9600 ?
C3 H3C . .9600 ?
C4 H4A . .9600 ?
C4 H4B . .9600 ?
C4 H4C . .9600 ?
C5 H5A . .9600 ?
C5 H5B . .9600 ?
C5 H5C . .9600 ?
C6 H6A . .9600 ?
C6 H6B . .9600 ?
C6 H6C . .9600 ?
O7 Ga2 2_566 1.843(6) ?
O7 Ga1 2_566 1.898(5) ?
O8 Ga6 2_566 1.876(5) ?
O8 Ga1 2_566 1.879(6) ?
O11 H11 . .8400 ?
O12 Ga6 2_566 1.916(6) ?
O12 H12 . .8400 ?
O13 H13 . .8400 ?
B10 C31 . 1.613(12) ?
B10 C41 . 1.662(12) ?
B10 C11 . 1.677(12) ?
B10 C21 . 1.696(11) ?
C11 C16 . 1.389(11) ?
C11 C12 . 1.425(12) ?
F12 C12 . 1.358(8) ?
C12 C13 . 1.317(12) ?
F13 C13 . 1.348(10) ?
C13 C14 . 1.402(12) ?
F14 C14 . 1.357(10) ?
C14 C15 . 1.389(13) ?
F15 C15 . 1.326(10) ?
C15 C16 . 1.361(13) ?
F16 C16 . 1.357(10) ?
C21 C22 . 1.403(11) ?
C21 C26 . 1.427(12) ?
F22 C22 . 1.401(10) ?
C22 C23 . 1.343(13) ?
F23 C23 . 1.406(9) ?
C23 C24 . 1.324(13) ?
C24 F24 . 1.324(10) ?
C24 C25 . 1.428(12) ?
F25 C25 . 1.317(10) ?
C25 C26 . 1.358(13) ?
F26 C26 . 1.373(9) ?
C31 C32 . 1.351(12) ?
C31 C36 . 1.390(12) ?
F32 C32 . 1.380(10) ?
C32 C33 . 1.370(13) ?
F33 C33 . 1.350(11) ?
C33 C34 . 1.392(15) ?
F34 C34 . 1.342(11) ?
C34 C35 . 1.392(15) ?
F35 C35 . 1.324(11) ?
C35 C36 . 1.356(12) ?
F36 C36 . 1.355(11) ?
C41 C46 . 1.362(13) ?
C41 C42 . 1.430(11) ?
F42 C42 . 1.319(10) ?
C42 C43 . 1.381(12) ?
F43 C43 . 1.374(11) ?
C43 C44 . 1.318(14) ?
F44 C44 . 1.365(11) ?
C44 C45 . 1.436(14) ?
C45 F45 . 1.341(10) ?
C45 C46 . 1.372(12) ?
F46 C46 . 1.320(11) ?
O90 H90A . .842 ?
O90 H90B . .838 ?
Cl01 C101 . 1.7400 ?
C101 C102 . 1.3900 ?
C101 C106 . 1.3900 ?
C102 C103 . 1.3900 ?
C102 H102 . .9300 ?
C103 C104 . 1.3900 ?
C103 H103 . .9300 ?
C104 C105 . 1.3900 ?
C104 H104 . .9300 ?
C105 C106 . 1.3900 ?
C105 H105 . .9300 ?
C106 H106 . .9300 ?
Cl11 C111 . 1.7400 ?
C111 C112 . 1.3900 ?
C111 C116 . 1.3900 ?
C112 C113 . 1.3900 ?
C112 H112 . .9300 ?
C113 C114 . 1.3900 ?
C113 H113 . .9300 ?
C114 C115 . 1.3900 ?
C114 H114 . .9300 ?
C115 C116 . 1.3900 ?
C115 H115 . .9300 ?
C116 H116 . .9300 ?
Cl21 C121 . 1.7400 ?
C121 C126 . 1.3900 ?
C121 C122 . 1.3900 ?
C122 C123 . 1.3900 ?
C122 H122 . .9300 ?
C123 C124 . 1.3900 ?
C123 H123 . .9300 ?
C124 C125 . 1.3900 ?
C124 H124 . .9300 ?
C125 C126 . 1.3900 ?
C125 H125 . .9300 ?
C126 H126 . .9300 ?
Cl31 C131 . 1.7400 ?
C131 C136 . 1.3900 ?
C131 C132 . 1.3900 ?
C132 C133 . 1.3900 ?
C132 H132 . .9300 ?
C133 C134 . 1.3900 ?
C133 H133 . .9300 ?
C134 C135 . 1.3900 ?
C134 H134 . .9300 ?
C135 C136 . 1.3900 ?
C135 H135 . .9300 ?
C136 H136 . .9300 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O11 H11 O90 . .84 1.85 2.686(10) 179 yes
O12 H12 F22 . .84 2.13 2.924(7) 157 yes
O90 H90A F44 2_476 .84 2.33 3.090(10) 150 yes
O90 H90B F26 1_656 .84 2.36 2.955(10) 129 yes
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
O9 Ga5 O7 Ga2 . 2_566 -62.6(3)
C5 Ga5 O7 Ga2 . 2_566 71.6(4)
O13 Ga5 O7 Ga2 . 2_566 -162.9(3)
O9 Ga5 O7 Ga1 . 2_566 115.0(3)
C5 Ga5 O7 Ga1 . 2_566 -110.8(4)
O13 Ga5 O7 Ga1 . 2_566 14.8(3)
O10 Ga3 O8 Ga6 . 2_566 62.3(3)
C3 Ga3 O8 Ga6 . 2_566 -73.2(5)
O13 Ga3 O8 Ga6 . 2_566 160.6(3)
O10 Ga3 O8 Ga1 . 2_566 -111.6(3)
C3 Ga3 O8 Ga1 . 2_566 113.0(4)
O13 Ga3 O8 Ga1 . 2_566 -13.3(3)
O8 Ga6 O9 Ga4 2_566 . 62.0(3)
O12 Ga6 O9 Ga4 2_566 . 161.9(3)
C6 Ga6 O9 Ga4 . . -76.5(4)
O8 Ga6 O9 Ga5 2_566 . -112.7(3)
O12 Ga6 O9 Ga5 2_566 . -12.8(3)
C6 Ga6 O9 Ga5 . . 108.9(4)
O10 Ga4 O9 Ga6 . . -114.9(3)
O11 Ga4 O9 Ga6 . . -13.4(3)
C4 Ga4 O9 Ga6 . . 107.5(4)
O10 Ga4 O9 Ga5 . . 59.6(3)
O11 Ga4 O9 Ga5 . . 161.2(3)
C4 Ga4 O9 Ga5 . . -77.9(4)
O7 Ga5 O9 Ga6 . . 61.5(3)
C5 Ga5 O9 Ga6 . . -71.0(5)
O13 Ga5 O9 Ga6 . . 161.8(3)
O7 Ga5 O9 Ga4 . . -113.2(3)
C5 Ga5 O9 Ga4 . . 114.4(4)
O13 Ga5 O9 Ga4 . . -12.8(3)
O8 Ga3 O10 Ga4 . . 113.3(3)
C3 Ga3 O10 Ga4 . . -112.2(4)
O13 Ga3 O10 Ga4 . . 13.7(4)
O8 Ga3 O10 Ga2 . . -62.1(4)
C3 Ga3 O10 Ga2 . . 72.3(5)
O13 Ga3 O10 Ga2 . . -161.7(3)
O9 Ga4 O10 Ga3 . . -61.8(4)
O11 Ga4 O10 Ga3 . . -161.9(3)
C4 Ga4 O10 Ga3 . . 74.8(5)
O9 Ga4 O10 Ga2 . . 113.8(3)
O11 Ga4 O10 Ga2 . . 13.7(4)
C4 Ga4 O10 Ga2 . . -109.7(4)
O7 Ga2 O10 Ga3 2_566 . 112.4(3)
C2 Ga2 O10 Ga3 . . -109.5(5)
O12 Ga2 O10 Ga3 . . 12.5(4)
O7 Ga2 O10 Ga4 2_566 . -63.3(3)
C2 Ga2 O10 Ga4 . . 74.8(5)
O12 Ga2 O10 Ga4 . . -163.2(3)
O8 Ga1 O11 Ga4 2_566 . 52.4(4)
O7 Ga1 O11 Ga4 2_566 . -51.2(4)
C1 Ga1 O11 Ga4 . . -177.0(4)
O9 Ga4 O11 Ga1 . . -52.1(4)
O10 Ga4 O11 Ga1 . . 51.3(4)
C4 Ga4 O11 Ga1 . . -178.7(4)
O7 Ga2 O12 Ga6 2_566 2_566 -51.2(4)
O10 Ga2 O12 Ga6 . 2_566 54.3(4)
C2 Ga2 O12 Ga6 . 2_566 -177.4(5)
O7 Ga5 O13 Ga3 . . 51.4(4)
O9 Ga5 O13 Ga3 . . -53.3(4)
C5 Ga5 O13 Ga3 . . 177.2(4)
O10 Ga3 O13 Ga5 . . 52.7(4)
O8 Ga3 O13 Ga5 . . -52.4(4)
C3 Ga3 O13 Ga5 . . -179.3(5)
C31 B10 C11 C16 . . 136.6(9)
C41 B10 C11 C16 . . 15.4(12)
C21 B10 C11 C16 . . -102.4(9)
C31 B10 C11 C12 . . -52.5(10)
C41 B10 C11 C12 . . -173.7(7)
C21 B10 C11 C12 . . 68.5(9)
C16 C11 C12 C13 . . -5.4(14)
B10 C11 C12 C13 . . -177.6(8)
C16 C11 C12 F12 . . 179.6(7)
B10 C11 C12 F12 . . 7.4(12)
F12 C12 C13 F13 . . .6(13)
C11 C12 C13 F13 . . -174.4(8)
F12 C12 C13 C14 . . 175.6(8)
C11 C12 C13 C14 . . .7(15)
C12 C13 C14 F14 . . 174.4(9)
F13 C13 C14 F14 . . -10.4(14)
C12 C13 C14 C15 . . 3.3(14)
F13 C13 C14 C15 . . 178.5(8)
F14 C14 C15 F15 . . 1.2(14)
C13 C14 C15 F15 . . 172.4(8)
F14 C14 C15 C16 . . -173.1(9)
C13 C14 C15 C16 . . -2.0(15)
F15 C15 C16 F16 . . 4.3(13)
C14 C15 C16 F16 . . 178.6(8)
F15 C15 C16 C11 . . -177.7(8)
C14 C15 C16 C11 . . -3.4(15)
C12 C11 C16 F16 . . -175.4(8)
B10 C11 C16 F16 . . -3.8(14)
C12 C11 C16 C15 . . 6.7(14)
B10 C11 C16 C15 . . 178.3(9)
C31 B10 C21 C22 . . 20.5(12)
C41 B10 C21 C22 . . 136.7(9)
C11 B10 C21 C22 . . -102.5(9)
C31 B10 C21 C26 . . -166.8(8)
C41 B10 C21 C26 . . -50.6(10)
C11 B10 C21 C26 . . 70.2(9)
C26 C21 C22 C23 . . 2.9(13)
B10 C21 C22 C23 . . 176.3(9)
C26 C21 C22 F22 . . -176.2(7)
B10 C21 C22 F22 . . -2.8(13)
F22 C22 C23 C24 . . 177.7(9)
C21 C22 C23 C24 . . -1.4(17)
F22 C22 C23 F23 . . -2.5(13)
C21 C22 C23 F23 . . 178.3(8)
C22 C23 C24 F24 . . 177.9(9)
F23 C23 C24 F24 . . -1.9(16)
C22 C23 C24 C25 . . -1.6(16)
F23 C23 C24 C25 . . 178.7(9)
F24 C24 C25 F25 . . 1.4(15)
C23 C24 C25 F25 . . -179.1(10)
F24 C24 C25 C26 . . -177.0(9)
C23 C24 C25 C26 . . 2.5(15)
F25 C25 C26 F26 . . 2.5(15)
C24 C25 C26 F26 . . -179.1(8)
F25 C25 C26 C21 . . -179.1(9)
C24 C25 C26 C21 . . -.7(16)
C22 C21 C26 C25 . . -1.8(14)
B10 C21 C26 C25 . . -175.8(9)
C22 C21 C26 F26 . . 176.6(7)
B10 C21 C26 F26 . . 2.6(12)
C41 B10 C31 C32 . . -71.4(10)
C11 B10 C31 C32 . . 161.6(7)
C21 B10 C31 C32 . . 49.0(11)
C41 B10 C31 C36 . . 101.8(9)
C11 B10 C31 C36 . . -25.2(11)
C21 B10 C31 C36 . . -137.8(8)
C36 C31 C32 C33 . . -1.0(13)
B10 C31 C32 C33 . . 173.0(8)
C36 C31 C32 F32 . . -176.4(7)
B10 C31 C32 F32 . . -2.5(12)
C31 C32 C33 F33 . . 179.4(8)
F32 C32 C33 F33 . . -4.9(12)
C31 C32 C33 C34 . . 2.7(14)
F32 C32 C33 C34 . . 178.4(8)
F33 C33 C34 F34 . . 3.5(13)
C32 C33 C34 F34 . . -179.7(8)
F33 C33 C34 C35 . . 179.1(8)
C32 C33 C34 C35 . . -4.1(13)
F34 C34 C35 F35 . . -3.1(14)
C33 C34 C35 F35 . . -178.6(8)
F34 C34 C35 C36 . . 179.5(8)
C33 C34 C35 C36 . . 4.1(14)
F35 C35 C36 F36 . . .5(13)
C34 C35 C36 F36 . . 177.7(8)
F35 C35 C36 C31 . . -179.7(8)
C34 C35 C36 C31 . . -2.5(14)
C32 C31 C36 F36 . . -179.4(7)
B10 C31 C36 F36 . . 6.8(13)
C32 C31 C36 C35 . . .8(13)
B10 C31 C36 C35 . . -173.0(8)
C31 B10 C41 C46 . . 97.3(10)
C11 B10 C41 C46 . . -135.1(9)
C21 B10 C41 C46 . . -24.7(12)
C31 B10 C41 C42 . . -71.5(9)
C11 B10 C41 C42 . . 56.1(10)
C21 B10 C41 C42 . . 166.5(7)
C46 C41 C42 F42 . . -177.8(8)
B10 C41 C42 F42 . . -7.5(12)
C46 C41 C42 C43 . . 1.5(13)
B10 C41 C42 C43 . . 171.8(8)
F42 C42 C43 C44 . . -179.0(9)
C41 C42 C43 C44 . . 1.7(15)
F42 C42 C43 F43 . . 1.8(13)
C41 C42 C43 F43 . . -177.5(8)
F43 C43 C44 F44 . . -1.9(15)
C42 C43 C44 F44 . . 178.9(9)
F43 C43 C44 C45 . . 179.1(8)
C42 C43 C44 C45 . . .0(15)
C43 C44 C45 F45 . . -177.6(9)
F44 C44 C45 F45 . . 3.4(13)
C43 C44 C45 C46 . . -4.9(14)
F44 C44 C45 C46 . . 176.1(8)
C42 C41 C46 F46 . . -179.5(8)
B10 C41 C46 F46 . . 11.9(14)
C42 C41 C46 C45 . . -6.5(13)
B10 C41 C46 C45 . . -175.2(8)
F45 C45 C46 F46 . . -5.5(13)
C44 C45 C46 F46 . . -178.2(8)
F45 C45 C46 C41 . . -178.8(8)
C44 C45 C46 C41 . . 8.4(14)
C106 C101 C102 C103 . . .0
Cl01 C101 C102 C103 . . 180.0
C101 C102 C103 C104 . . .0
C102 C103 C104 C105 . . .0
C103 C104 C105 C106 . . .0
C104 C105 C106 C101 . . .0
C102 C101 C106 C105 . . .0
Cl01 C101 C106 C105 . . 180.0
C116 C111 C112 C113 . . .0
Cl11 C111 C112 C113 . . 180.0
C111 C112 C113 C114 . . .0
C112 C113 C114 C115 . . .0
C113 C114 C115 C116 . . .0
C112 C111 C116 C115 . . .0
Cl11 C111 C116 C115 . . 180.0
C114 C115 C116 C111 . . .0
C126 C121 C122 C123 . . .0
Cl21 C121 C122 C123 . . 180.0
C121 C122 C123 C124 . . .0
C122 C123 C124 C125 . . .0
C123 C124 C125 C126 . . .0
C122 C121 C126 C125 . . .0
Cl21 C121 C126 C125 . . 180.0
C124 C125 C126 C121 . . .0
C136 C131 C132 C133 . . .0
Cl31 C131 C132 C133 . . 180.0
C131 C132 C133 C134 . . .0
C132 C133 C134 C135 . . .0
C133 C134 C135 C136 . . .0
C132 C131 C136 C135 . . .0
Cl31 C131 C136 C135 . . 180.0
C134 C135 C136 C131 . . .0
