Scordari et al.: FLUOROPHLOGOPITE FROM PIANO DELLE CONCAZZE (Mt. ETNA, ITALY); Deposit material (7 total items); AM-13-046; American Mineralogist May June 2013

data_global 
_audit_creation_date        "10-02-11"
_audit_creation_method CRYSTALS_ver_14.06

_oxford_structure_analysis_title  'THIS IS THE DEFAULT SETTING FOR THE TITLE, P'
_chemical_name_systematic         ?
_chemical_melting_point           ?

#looking for refcif 
 
 
# Check this file using the IUCr facility at: 
# http://checkcif.iucr.org/ 
 
# The content below is held in the file 'script/refcif.dat'. This is a text 
# file which you may edit to reflect local conditions. 
# Items which need looking at are represented by a '?'. 
# Items for which there are choices are prefixed with 'choose from'. 
 
_publ_contact_letter 
; 
 Please consider this CIF submission for 
 publication as a Short Format Paper in Acta 
 Crystallographica E. 
; 
_publ_contact_author_name         'Anthony Other' 
_publ_contact_author_address 
; 
 Chemical Crystallography Laboratory, 
 Department of Chemistry, 
 University of Nowhere, 
 Nowhere, NO1 4T, UK. 
; 
 
_publ_contact_author_phone        '+44 1865 000000' 
_publ_contact_author_fax          '+44 1865 000000' 
_publ_contact_author_email        'a.n.other@chem.no.ac.uk' 
_publ_requested_journal           'Section E' 
_publ_requested_category          EO # choose from: FI FM FO CI CM CO AD 
_publ_requested_coeditor_name     'Prof William Clegg' 
 
_publ_section_title 
# Title of paper - generally just the systematic or trivial name 
; ? 
; 
 
# The loop structure below should contain the names and addresses of all 
# authors, in the required order of publication. Repeat as necessary. 
loop_ 
 _publ_author_name 
 _publ_author_address 
 _publ_author_footnote 
 'Other, Anthony N.' # Author 1 
; 
 ? # Address for author 1 
; 
; 
 ? # Footnote for author 1 
; 
 'Else, S. O.' # Author 2 
; 
 ? # Address 2 
; 
; 
 ? # Footnote 2 
; 
 
 
_publ_section_abstract 
# Text of the abstract 
# (a) The Abstract must be self-contained and comprehensible 
# without the rest of the paper. This means no references 
# to atom names or to compound numbers; compounds must be 
# identified as the title compound, or by name or by some other 
# means such as derivatives of each other (e.g. "the 
# corresponding ketone"). 
# (b) The chemical formula of "the title compound" must be given. 
# (c) Any crystallographic molecular symmetry should be 
# mentioned, and also the presence of more than one molecule 
# in the asymmetric unit (i.e. anything other than Z'=1). 
; 
? 
; 
 
_publ_section_related_literature  # Not in version 2.3.1 
############################################################### 
# Essential references (e.g. to the origin of the material studied, related 
# structural studies, and to information supporting the reported structure) 
# should be cited in this section, with appropriate very brief explanatory 
# text, for example `The synthesis of the complex is described by Jones 
# (2001). The anhydrous complex has essentially the same coordination 
# geometry (Smith, 2003).' In addition, all references included in the 
# supplementary materials, but not elsewhere in the published article, 
# should be given here. The simple text `For related literature, see:...' 
# may be used, but further details should be provided in the Comment 
# section, which forms part of the supplementary material. 
############################################################### 
; 
? 
; 
 
_publ_section_comment 
# Text of the paper 
# Note that atoms are referenced as N2, not N(2) or N~2~ 
# If text containing () occur within (), the outer ones should be [] 
# Figures should be referenced as Fig. 
; 
? 
; 
_publ_section_acknowledgements    # Acknowledgments 
; 
? 
; 
_publ_section_figure_captions 
# Captions to figures - Start each caption on a new line after a blank line 
; 
Fig. 1. 
The title compound with displacement ellipsoids drawn at the 50% 
probability level. H atoms are shown as spheres of 
arbitary radius. 
 
; 
 
 
_publ_section_exptl_refinement 
# Some potentially useful phrases are donated by Bill Clegg: 
; 
In the absence of significant anomalous scattering, Friedel pairs were 
merged. 
 
The absolute configuration was arbitrarily assigned. 
 
The relatively large ratio of minimum to maximum corrections applied 
in the multiscan process (1:nnn) reflect changes in the illuminated 
volume of the crystal. 
 
Changes in illuminated volume were kept to a minimum, and were 
taken into account (G\"orbitz, 1999) by the multi-scan inter-frame 
scaling (DENZO/SCALEPACK, Otwinowski & Minor, 1997). 
 
 
G\"orbitz, C. H. (1999). Acta Cryst. B55, 1090-1098. 
 
 
 
 
The H atoms were all located in a difference map, but those 
attached to carbon atoms were repositioned geometrically. 
The H atoms were initially refined with soft restraints on the 
bond lengths and angles to regularise their geometry 
(C---H in the range 0.93--0.98, 
N---H in the range 0.86--0.89 
N---H to 0.86 
O---H = 0.82 
\%A) 
and 
U~iso~(H) (in the range 1.2-1.5 times U~eq~ of the parent atom), 
after which the positions were refined with riding constraints. 
 
; 
 
_publ_section_exptl_prep 
# Brief details or a reference. Include solvent if known 
; 
? 
; 
 
# Hand-made tables can be put in the cif. The number of columns 
# is set in the loop header. 
# The contants of each column can either be a piece of text 
# without any spaces (eg a number) or other text enclosed in " " 
# Remove the leading # in the following example 
 
#geom_extra_table_head_A 
#; 
#Table 2. 
#Molecular parameters deviating most from MOGUL averages 
#; 
# 
#loop_ 
#_geom_extra_tableA_col_1 
#_geom_extra_tableA_col_2 
#_geom_extra_tableA_col_3 
#_geom_extra_tableA_col_4 
# 
#Parameter "Observed Value" "MOGUL Value" "MOGUL e.s.d" 
#N5-C6-C4 129 124 "7 (\%)" 
#C3-O10-C2 105 109 "2 (\%)" 
#C6-O7 1.25 1.22 ".02 (\%A)" 
# 
 
data_1 
 
_exptl_special_details 
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105 107. 
; 
_refine_special_details 
; 
? 
; 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                    5.3239(3)
_cell_length_b                    9.2204(4)
_cell_length_c                    10.1192(5)
_cell_angle_alpha                 90
_cell_angle_beta                  100.185(3)
_cell_angle_gamma                 90
_cell_volume                      488.91(4)
 
_symmetry_cell_setting            'Monoclinic' 
_symmetry_space_group_name_H-M    'C 1 2/m 1 ' 
_symmetry_space_group_name_Hall   ? 
loop_
 _symmetry_equiv_pos_as_xyz
 'x,y,z'
 '-x,-y,-z'
 'x+1/2,y+1/2,z'
 '-x+1/2,-y+1/2,-z'
 '-x,y,-z'
 'x,-y,z'
 '-x+1/2,y+1/2,-z'
 'x+1/2,-y+1/2,z'

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source  
 H       0.0000   0.0000   0.4930  10.5109   0.3229  26.1257   0.1402   3.1424
   0.0408  57.7997   0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
 Lip1    0.0000   0.0000   0.6968   4.6237   0.7888   1.9557   0.3414   0.6316
   0.1563  10.0953   0.0167 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
 Fep2    0.3010   0.8450  11.0424   4.6538   7.3740   0.3053   4.1346  12.0546
   0.4399  31.2809   1.0097 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
 Cap2    0.2030   0.3060  15.6348  -0.0074   7.9518   0.6089   8.4372  10.3116
   0.8537  25.9905 -14.8750 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
 Nap1    0.0300   0.0250   3.2565   2.6671   3.9362   6.1153   1.3998   0.2001
   1.0032  14.0390   0.4040 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
 Kp1     0.1790   0.2500   7.9578  12.6331   7.4917   0.7674   6.3590  -0.0020
   1.1915  31.9128  -4.9978 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
 Mgp2    0.0420   0.0360   3.4988   2.1676   3.8378   4.7542   1.3284   0.1850
   0.8497  10.1411   0.4853 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
 Fep3    0.3010   0.8450  11.1764   4.6147   7.3863   0.3005   3.3948  11.6729
   0.0724  38.5566   0.9707 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
 Alp3    0.0560   0.0520   4.1745   1.9382   3.3876   4.1455   1.2030   0.2288
   0.5281   8.2852   0.7068 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
 Crp3    0.2840   0.6240   9.6809   5.5946   7.8114   0.3344   2.8760  12.8288
   0.1136  32.8761   0.5183 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
 Zrp4   -2.9650   0.5600  18.1668   1.2148  10.0562  10.1483   1.0112  21.6054
  -2.6479  -0.1028   9.4145 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
 Tip4    0.2480   0.4460  19.5114   0.1789   8.2347   6.6702   2.0134  -0.2926
   1.5208  12.9464 -13.2800 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
 Si      0.0720   0.0710   6.2915   2.4386   3.0353  32.3337   1.9891   0.6785
   1.5410  81.6937   1.1407 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
 Sip4    0.0720   0.0710   4.4392   1.6417   3.2034   3.4376   1.1945   0.2149
   0.4165   6.6536   0.7463 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
 O       0.0080   0.0060   3.0485  13.2771   2.2868   5.7011   1.5463   0.3239
   0.8670  32.9089   0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
 Om2     0.0080   0.0060   3.7504  16.5151   2.8429   6.5920   1.5430   0.3192
   1.6209  43.3486   0.2421 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
 Om1     0.0080   0.0060   4.1916  12.8573   1.6397   4.1724   1.5267  47.0179
 -20.3070  -0.0140  21.9412 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
 F       0.0140   0.0100   3.5392  10.2825   2.6412   4.2944   1.5170   0.2615
   1.0243  26.1476   0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
 Fm1     0.0140   0.0100   3.6322   5.2776   3.5106  14.7353   1.2606   0.4423
   0.9407  47.3437   0.6534 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
 
 
_cell_formula_units_Z                    8

# Given Formula = H1 Alp30.06 Cap20.24 Crp30.01 F0.50 Fep20.01 Fep30.10 Fm10.50 Kp10.50 Lip10.50 
# Dc =      2.59 Fooo =    325.13 Mu =     50.50 M =     95.25
# Found Formula = F0.17 Fep20.07 Kp10.06 Mgp20.24 O1.06 Om21.27 Si0.73 Sip40.26 
# Dc =      2.96 FOOO =    325.13 Mu =     50.20 M =    109.12

_chemical_formula_sum             'F0.17 Fep20.07 Kp10.06 Mgp20.24 O1.06 Om21.27 Si0.73 Sip40.26'
_chemical_formula_moiety          'F0.17 Fep20.07 Kp10.06 Mgp20.24 O1.06 Om21.27 Si0.73 Sip40.26'
_chemical_compound_source                ?
_chemical_formula_weight            109.12
 
 
_cell_measurement_reflns_used            0
_cell_measurement_theta_min              0
_cell_measurement_theta_max              0
_cell_measurement_temperature          293
 
_exptl_crystal_description        '?' 
_exptl_crystal_colour             '?' 
_exptl_crystal_size_min           ? 
_exptl_crystal_size_mid           ? 
_exptl_crystal_size_max           ? 
 
_exptl_crystal_density_diffrn     2.965 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     'not measured' 
# Non-dispersive F(000): 
_exptl_crystal_F_000              325.133 
_exptl_absorpt_coefficient_mu     5.020 
 
# Sheldrick geometric approximatio 1.00 1.00 
_exptl_absorpt_correction_type    none 
_exptl_absorpt_correction_T_min   0.5540 
_exptl_absorpt_correction_T_max   1.0000 
_diffrn_measurement_device_type   'Unknown' 
_diffrn_measurement_device        'Serial' 
_diffrn_radiation_monochromator   'graphite' 
_diffrn_radiation_type            'Mo K\a'
_diffrn_radiation_wavelength           0.71070
_diffrn_measurement_method        \w/2\q 
 
# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection        'USER DEFINED DATA COLLECTION' 
_computing_cell_refinement        'USER DEFINED CELL REFINEMENT' 
_computing_data_reduction         'USER DEFINED DATA REDUCTION' 
_computing_structure_solution     'USER DEFINED STRUCTURE SOLUTION' 
_computing_structure_refinement   'CRYSTALS (Betteridge et al., 2003)' 
_computing_publication_material   'CRYSTALS (Betteridge et al., 2003)' 
_computing_molecular_graphics     'CAMERON (Watkin et al., 1996)' 
 
_diffrn_standards_interval_time   . 
_diffrn_standards_interval_count  . 
_diffrn_standards_number          0 
_diffrn_standards_decay_%         ? 
 
_diffrn_ambient_temperature        293
_diffrn_reflns_number             4376 
_reflns_number_total              0 
_diffrn_reflns_av_R_equivalents   0.0525
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 0 
# Theoretical number of reflections is about 2552 
 
 
_diffrn_reflns_theta_min          2.045 
_diffrn_reflns_theta_max          44.626 
_diffrn_measured_fraction_theta_max 0.887 
 
_diffrn_reflns_theta_full         37.486 
_diffrn_measured_fraction_theta_full 0.996 
 
 
_diffrn_reflns_limit_h_min        -10 
_diffrn_reflns_limit_h_max        10 
_diffrn_reflns_limit_k_min        0 
_diffrn_reflns_limit_k_max        17 
_diffrn_reflns_limit_l_min        0 
_diffrn_reflns_limit_l_max        19 
_reflns_limit_h_min               -10 
_reflns_limit_h_max               10 
_reflns_limit_k_min               0 
_reflns_limit_k_max               17 
_reflns_limit_l_min               0 
_reflns_limit_l_max               19 
 
_oxford_diffrn_Wilson_B_factor    0.00 
_oxford_diffrn_Wilson_scale       0.00 
 
_atom_sites_solution_primary      direct #heavy,direct,difmap,geom
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens    geom
 
_refine_diff_density_min          -1.89 
_refine_diff_density_max          0.66 
 
 
# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 
 
 
# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref     I>3.0\s(I)
_refine_ls_number_reflns          2072 
_refine_ls_number_restraints      24 
_refine_ls_number_parameters      71 
_oxford_refine_ls_R_factor_ref    0.0315 
_refine_ls_wR_factor_ref          0.0324 
_refine_ls_goodness_of_fit_ref    0.7173 
_refine_ls_shift/su_max           0.0142040 
_refine_ls_shift/su_mean          0.0015464 
 
 

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration  '.' 
 
 
_refine_ls_structure_factor_coef  F 
_refine_ls_matrix_type            full
_refine_ls_hydrogen_treatment     none           # none, undef, noref, refall,
                                                 # refxyz, refU, constr or mixed
 
# WARNING. The IUCr will not accept Unit Weights 
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
;
 Method= Quasi-Unit weights 
 W = 1.0 or 1./2F 
;
# Insert your own references if required - in alphabetical order 
_publ_section_references 
; 
User-defined structure solution reference 
 
User-defined data collection reference 
 
User defined data reduction 
 
User defined cell refinement 
 
Betteridge, P.W., Carruthers, J.R., Cooper, R.I., 
Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487. 
 
Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996). CAMERON, Chemical 
Crystallography Laboratory, Oxford, UK. 
; 

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atomsattached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_oxford_atom_site_special_shape
_atom_site_attached_hydrogens
Kp11 Kp1 0.0000 0.5000 0.0000 0.0314 0.9131(7) Uani . . P . . . . 
Mgp22 Mgp2 0.0000 0.0000 0.5000 0.0094 0.7762(7) Uani . . P . . . . 
Fep22 Fep2 0.0000 0.0000 0.5000 0.0094 0.2236(6) Uani . . P . . . . 
Mgp23 Mgp2 0.0000 0.33630(6) 0.5000 0.0108 0.8019(7) Uani . . P . . . . 
Fep23 Fep2 0.0000 0.33630(6) 0.5000 0.0108 0.1980(7) Uani . . P . . . . 
Sip44 Sip4 0.07457(6) 0.16688(4) 0.22366(4) 0.0089 0.2513(9) Uani . . P . . . . 
Si4 Si 0.07457(6) 0.16688(4) 0.22366(4) 0.0089 0.7306(9) Uani . . P . . . . 
Om25 Om2 0.3170(2) 0.23771(14) 0.16511(11) 0.0177 0.5044(8) Uani . . P . . . . 
O5 O 0.3170(2) 0.23771(14) 0.16511(11) 0.0177 0.4956(8) Uani . . P . . . . 
Om26 Om2 0.0303(3) 0.0000 0.16567(15) 0.0179 0.4771(8) Uani . . P . . . . 
O6 O 0.0303(3) 0.0000 0.16567(15) 0.0179 0.5229(8) Uani . . P . . . . 
Om27 Om2 0.13072(17) 0.16755(10) 0.38978(9) 0.0103 0.6124(8) Uani . . P . . . . 
O7 O 0.13072(17) 0.16755(10) 0.38978(9) 0.0103 0.3876(8) Uani . . P . . . . 
Om28 Om2 0.1298(2) 0.5000 0.40078(13) 0.0128 0.4022(8) Uani . . P . . . . 
F8 F 0.1298(2) 0.5000 0.40078(13) 0.0128 0.5978(8) Uani . . P . . . . 
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Kp11 0.0314(4) 0.0313(5) 0.0308(4) 0.0000 0.0042(3) 0.0000 
Mgp22 0.0077(2) 0.0070(2) 0.0136(3) 0.0000 0.00241(19) 0.0000 
Fep22 0.0077(2) 0.0070(2) 0.0136(3) 0.0000 0.00241(19) 0.0000 
Mgp23 0.00658(16) 0.0138(2) 0.01175(19) 0.0000 0.00073(13) 0.0000 
Fep23 0.00658(16) 0.0138(2) 0.01175(19) 0.0000 0.00073(13) 0.0000 
Sip44 0.00788(12) 0.00827(12) 0.01030(13) -0.00003(10) 0.00109(9) 0.00001(10) 
Si4 0.00788(12) 0.00827(12) 0.01030(13) -0.00003(10) 0.00109(9) 0.00001(10) 
Om25 0.0160(4) 0.0231(5) 0.0139(4) -0.0015(3) 0.0027(3) -0.0060(4) 
O5 0.0160(4) 0.0231(5) 0.0139(4) -0.0015(3) 0.0027(3) -0.0060(4) 
Om26 0.0260(7) 0.0126(5) 0.0139(6) 0.0000 0.0003(5) 0.0000 
O6 0.0260(7) 0.0126(5) 0.0139(6) 0.0000 0.0003(5) 0.0000 
Om27 0.0097(3) 0.0102(3) 0.0107(3) -0.0002(3) 0.0013(2) 0.0004(3) 
O7 0.0097(3) 0.0102(3) 0.0107(3) -0.0002(3) 0.0013(2) 0.0004(3) 
Om28 0.0108(4) 0.0142(5) 0.0134(5) 0.0000 0.0019(4) 0.0000 
F8 0.0108(4) 0.0142(5) 0.0134(5) 0.0000 0.0019(4) 0.0000 

_refine_ls_extinction_method 
    'None'
_oxford_refine_ls_scale 0.600(3) 

loop_
    _oxford_twin_element_scale_factors
         0.983(9) 
         0.001(1) 
         0.016(2) 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_site_symmetry_1
 _geom_bond_atom_site_label_2
 _geom_bond_site_symmetry_2
 _geom_bond_distance
 _geom_bond_publ_flag
Mgp22 . Om28 4_556 2.0474(12)    yes
Mgp22 . Om28 3_445 2.0474(12)    yes
Mgp22 . F8 4_556 2.0474(12)    yes
Mgp22 . F8 3_445 2.0474(12)    yes
Mgp22 . O7 6_555 2.0951(9)    yes
Mgp22 . O7 5_556 2.0951(9)    yes
Mgp22 . Om27 6_555 2.0951(9)    yes
Mgp22 . O7 2_556 2.0951(9)    yes
Mgp22 . Om27 . 2.0951(9)    yes
Mgp22 . O7 . 2.0951(9)    yes
Fep22 . Om27 6_555 2.0951(9)    yes
Fep22 . O7 2_556 2.0951(9)    yes
Fep22 . O7 5_556 2.0951(9)    yes
Fep22 . O7 6_555 2.0951(9)    yes
Fep22 . Om27 2_556 2.0951(9)    yes
Fep22 . Om27 5_556 2.0951(9)    yes
Fep22 . F8 3_445 2.0474(12)    yes
Fep22 . F8 4_556 2.0474(12)    yes
Fep22 . Om28 3_445 2.0474(12)    yes
Fep22 . Om27 . 2.0951(9)    yes
Fep22 . O7 . 2.0951(9)    yes
Mgp23 . Om28 2_566 2.0024(10)    yes
Mgp23 . F8 2_566 2.0024(10)    yes
Mgp23 . Om27 8_455 2.0820(9)    yes
Mgp23 . Om27 4_556 2.0820(9)    yes
Mgp23 . O7 8_455 2.0820(9)    yes
Mgp23 . O7 4_556 2.0820(9)    yes
Mgp23 . Om27 5_556 2.1033(10)    yes
Mgp23 . O7 5_556 2.1033(10)    yes
Mgp23 . Om27 . 2.1033(10)    yes
Mgp23 . O7 . 2.1033(10)    yes
Mgp23 . Om28 . 2.0024(10)    yes
Mgp23 . F8 . 2.0024(10)    yes
Fep23 . Om27 5_556 2.1033(10)    yes
Fep23 . O7 5_556 2.1033(10)    yes
Fep23 . Om27 4_556 2.0820(9)    yes
Fep23 . Om27 8_455 2.0820(9)    yes
Fep23 . O7 4_556 2.0820(9)    yes
Fep23 . O7 8_455 2.0820(9)    yes
Fep23 . F8 5_556 2.0024(10)    yes
Fep23 . Om28 5_556 2.0024(10)    yes
Fep23 . Om27 . 2.1033(10)    yes
Fep23 . O7 . 2.1033(10)    yes
Fep23 . Om28 . 2.0024(10)    yes
Fep23 . F8 . 2.0024(10)    yes
Sip44 . O5 8_455 1.6487(11)    yes
Sip44 . Om25 8_455 1.6487(11)    yes
Sip44 . Om25 . 1.6472(11)    yes
Sip44 . O5 . 1.6472(11)    yes
Sip44 . Om26 . 1.6488(7)    yes
Sip44 . O6 . 1.6488(7)    yes
Sip44 . Om27 . 1.6546(10)    yes
Sip44 . O7 . 1.6546(10)    yes
Si4 . O5 8_455 1.6487(11)    yes
Si4 . Om25 8_455 1.6487(11)    yes
Si4 . Om25 . 1.6472(11)    yes
Si4 . O5 . 1.6472(11)    yes
Si4 . Om26 . 1.6488(7)    yes
Si4 . O6 . 1.6488(7)    yes
Si4 . Om27 . 1.6546(10)    yes
Si4 . O7 . 1.6546(10)    yes
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_site_symmetry_1
 _geom_angle_atom_site_label_2
 _geom_angle_site_symmetry_2
 _geom_angle_atom_site_label_3
 _geom_angle_site_symmetry_3
 _geom_angle
 _geom_angle_publ_flag
Om28 4_556 Mgp22 . Om28 3_445 179.994    yes
Om28 3_445 Mgp22 . F8 4_556 179.994    yes
Om28 4_556 Mgp22 . F8 3_445 179.994    yes
F8 4_556 Mgp22 . F8 3_445 179.994    yes
Om28 4_556 Mgp22 . O7 6_555 83.08(3)    yes
Om28 3_445 Mgp22 . O7 6_555 96.92(3)    yes
F8 4_556 Mgp22 . O7 6_555 83.08(3)    yes
F8 3_445 Mgp22 . O7 6_555 96.92(3)    yes
Om28 4_556 Mgp22 . O7 5_556 96.92(3)    yes
Om28 3_445 Mgp22 . O7 5_556 83.08(3)    yes
F8 4_556 Mgp22 . O7 5_556 96.92(3)    yes
F8 3_445 Mgp22 . O7 5_556 83.08(3)    yes
O7 6_555 Mgp22 . O7 5_556 179.995    yes
Om28 4_556 Mgp22 . Om27 6_555 83.08(3)    yes
Om28 3_445 Mgp22 . Om27 6_555 96.92(3)    yes
F8 4_556 Mgp22 . Om27 6_555 83.08(3)    yes
F8 3_445 Mgp22 . Om27 6_555 96.92(3)    yes
Om28 4_556 Mgp22 . O7 2_556 96.92(3)    yes
Om28 3_445 Mgp22 . O7 2_556 83.08(3)    yes
F8 4_556 Mgp22 . O7 2_556 96.92(3)    yes
F8 3_445 Mgp22 . O7 2_556 83.08(3)    yes
O7 6_555 Mgp22 . O7 2_556 84.99(5)    yes
Om28 4_556 Mgp22 . Om27 . 83.08(3)    yes
Om28 3_445 Mgp22 . Om27 . 96.92(3)    yes
F8 4_556 Mgp22 . Om27 . 83.08(3)    yes
F8 3_445 Mgp22 . Om27 . 96.92(3)    yes
O7 6_555 Mgp22 . Om27 . 95.01(5)    yes
Om28 4_556 Mgp22 . O7 . 83.08(3)    yes
Om28 3_445 Mgp22 . O7 . 96.92(3)    yes
F8 4_556 Mgp22 . O7 . 83.08(3)    yes
F8 3_445 Mgp22 . O7 . 96.92(3)    yes
O7 6_555 Mgp22 . O7 . 95.01(5)    yes
O7 5_556 Mgp22 . Om27 6_555 179.995    yes
O7 5_556 Mgp22 . O7 2_556 95.01(5)    yes
Om27 6_555 Mgp22 . O7 2_556 84.99(5)    yes
O7 5_556 Mgp22 . Om27 . 84.99(5)    yes
Om27 6_555 Mgp22 . Om27 . 95.01(5)    yes
O7 2_556 Mgp22 . Om27 . 179.995    yes
O7 5_556 Mgp22 . O7 . 84.99(5)    yes
Om27 6_555 Mgp22 . O7 . 95.01(5)    yes
O7 2_556 Mgp22 . O7 . 179.995    yes
Om27 6_555 Fep22 . O7 2_556 84.99(5)    yes
Om27 6_555 Fep22 . O7 5_556 179.995    yes
O7 2_556 Fep22 . O7 5_556 95.01(5)    yes
O7 2_556 Fep22 . O7 6_555 84.99(5)    yes
O7 5_556 Fep22 . O7 6_555 179.995    yes
Om27 6_555 Fep22 . Om27 2_556 84.99(5)    yes
O7 5_556 Fep22 . Om27 2_556 95.01(5)    yes
O7 6_555 Fep22 . Om27 2_556 84.99(5)    yes
Om27 6_555 Fep22 . Om27 5_556 179.995    yes
O7 2_556 Fep22 . Om27 5_556 95.01(5)    yes
O7 6_555 Fep22 . Om27 5_556 179.995    yes
Om27 2_556 Fep22 . Om27 5_556 95.01(5)    yes
Om27 6_555 Fep22 . F8 3_445 96.92(3)    yes
O7 2_556 Fep22 . F8 3_445 83.08(3)    yes
O7 5_556 Fep22 . F8 3_445 83.08(3)    yes
O7 6_555 Fep22 . F8 3_445 96.92(3)    yes
Om27 2_556 Fep22 . F8 3_445 83.08(3)    yes
Om27 6_555 Fep22 . F8 4_556 83.08(3)    yes
O7 2_556 Fep22 . F8 4_556 96.92(3)    yes
O7 5_556 Fep22 . F8 4_556 96.92(3)    yes
O7 6_555 Fep22 . F8 4_556 83.08(3)    yes
Om27 2_556 Fep22 . F8 4_556 96.92(3)    yes
Om27 6_555 Fep22 . Om28 3_445 96.92(3)    yes
O7 2_556 Fep22 . Om28 3_445 83.08(3)    yes
O7 5_556 Fep22 . Om28 3_445 83.08(3)    yes
O7 6_555 Fep22 . Om28 3_445 96.92(3)    yes
Om27 2_556 Fep22 . Om28 3_445 83.08(3)    yes
Om27 6_555 Fep22 . Om27 . 95.01(5)    yes
O7 2_556 Fep22 . Om27 . 179.995    yes
O7 5_556 Fep22 . Om27 . 84.99(5)    yes
O7 6_555 Fep22 . Om27 . 95.01(5)    yes
Om27 2_556 Fep22 . Om27 . 179.995    yes
Om27 6_555 Fep22 . O7 . 95.01(5)    yes
O7 2_556 Fep22 . O7 . 179.995    yes
O7 5_556 Fep22 . O7 . 84.99(5)    yes
O7 6_555 Fep22 . O7 . 95.01(5)    yes
Om27 2_556 Fep22 . O7 . 179.995    yes
Om27 5_556 Fep22 . F8 3_445 83.08(3)    yes
Om27 5_556 Fep22 . F8 4_556 96.92(3)    yes
F8 3_445 Fep22 . F8 4_556 179.994    yes
Om27 5_556 Fep22 . Om28 3_445 83.08(3)    yes
F8 4_556 Fep22 . Om28 3_445 179.994    yes
Om27 5_556 Fep22 . Om27 . 84.99(5)    yes
F8 3_445 Fep22 . Om27 . 96.92(3)    yes
F8 4_556 Fep22 . Om27 . 83.08(3)    yes
Om28 3_445 Fep22 . Om27 . 96.92(3)    yes
Om27 5_556 Fep22 . O7 . 84.99(5)    yes
F8 3_445 Fep22 . O7 . 96.92(3)    yes
F8 4_556 Fep22 . O7 . 83.08(3)    yes
Om28 3_445 Fep22 . O7 . 96.92(3)    yes
Om28 2_566 Mgp23 . Om27 8_455 84.52(5)    yes
F8 2_566 Mgp23 . Om27 8_455 84.52(5)    yes
Om28 2_566 Mgp23 . Om27 4_556 96.96(5)    yes
F8 2_566 Mgp23 . Om27 4_556 96.96(5)    yes
Om27 8_455 Mgp23 . Om27 4_556 178.05(6)    yes
Om28 2_566 Mgp23 . O7 8_455 84.52(5)    yes
F8 2_566 Mgp23 . O7 8_455 84.52(5)    yes
Om27 4_556 Mgp23 . O7 8_455 178.05(6)    yes
Om28 2_566 Mgp23 . O7 4_556 96.96(5)    yes
F8 2_566 Mgp23 . O7 4_556 96.96(5)    yes
Om27 8_455 Mgp23 . O7 4_556 178.05(6)    yes
O7 8_455 Mgp23 . O7 4_556 178.05(6)    yes
Om28 2_566 Mgp23 . Om27 5_556 96.65(4)    yes
F8 2_566 Mgp23 . Om27 5_556 96.65(4)    yes
Om27 8_455 Mgp23 . Om27 5_556 84.37(4)    yes
Om27 4_556 Mgp23 . Om27 5_556 94.19(4)    yes
O7 8_455 Mgp23 . Om27 5_556 84.37(4)    yes
Om28 2_566 Mgp23 . O7 5_556 96.65(4)    yes
F8 2_566 Mgp23 . O7 5_556 96.65(4)    yes
Om27 8_455 Mgp23 . O7 5_556 84.37(4)    yes
Om27 4_556 Mgp23 . O7 5_556 94.19(4)    yes
O7 8_455 Mgp23 . O7 5_556 84.37(4)    yes
Om28 2_566 Mgp23 . Om27 . 178.11(5)    yes
F8 2_566 Mgp23 . Om27 . 178.11(5)    yes
Om27 8_455 Mgp23 . Om27 . 94.19(4)    yes
Om27 4_556 Mgp23 . Om27 . 84.37(4)    yes
O7 8_455 Mgp23 . Om27 . 94.19(4)    yes
Om28 2_566 Mgp23 . O7 . 178.11(5)    yes
F8 2_566 Mgp23 . O7 . 178.11(5)    yes
Om27 8_455 Mgp23 . O7 . 94.19(4)    yes
Om27 4_556 Mgp23 . O7 . 84.37(4)    yes
O7 8_455 Mgp23 . O7 . 94.19(4)    yes
Om28 2_566 Mgp23 . Om28 . 82.16(6)    yes
F8 2_566 Mgp23 . Om28 . 82.16(6)    yes
Om27 8_455 Mgp23 . Om28 . 96.96(5)    yes
Om27 4_556 Mgp23 . Om28 . 84.52(5)    yes
O7 8_455 Mgp23 . Om28 . 96.96(5)    yes
Om28 2_566 Mgp23 . F8 . 82.16(6)    yes
F8 2_566 Mgp23 . F8 . 82.16(6)    yes
Om27 8_455 Mgp23 . F8 . 96.96(5)    yes
Om27 4_556 Mgp23 . F8 . 84.52(5)    yes
O7 8_455 Mgp23 . F8 . 96.96(5)    yes
O7 4_556 Mgp23 . Om27 5_556 94.19(4)    yes
O7 4_556 Mgp23 . O7 5_556 94.19(4)    yes
O7 4_556 Mgp23 . Om27 . 84.37(4)    yes
Om27 5_556 Mgp23 . Om27 . 84.58(5)    yes
O7 5_556 Mgp23 . Om27 . 84.58(5)    yes
O7 4_556 Mgp23 . O7 . 84.37(4)    yes
Om27 5_556 Mgp23 . O7 . 84.58(5)    yes
O7 5_556 Mgp23 . O7 . 84.58(5)    yes
O7 4_556 Mgp23 . Om28 . 84.52(5)    yes
Om27 5_556 Mgp23 . Om28 . 178.11(5)    yes
O7 5_556 Mgp23 . Om28 . 178.11(5)    yes
Om27 . Mgp23 . Om28 . 96.65(4)    yes
O7 4_556 Mgp23 . F8 . 84.52(5)    yes
Om27 5_556 Mgp23 . F8 . 178.11(5)    yes
O7 5_556 Mgp23 . F8 . 178.11(5)    yes
Om27 . Mgp23 . F8 . 96.65(4)    yes
O7 . Mgp23 . Om28 . 96.65(4)    yes
O7 . Mgp23 . F8 . 96.65(4)    yes
Om27 5_556 Fep23 . Om27 4_556 94.19(4)    yes
O7 5_556 Fep23 . Om27 4_556 94.19(4)    yes
Om27 5_556 Fep23 . Om27 8_455 84.37(4)    yes
O7 5_556 Fep23 . Om27 8_455 84.37(4)    yes
Om27 4_556 Fep23 . Om27 8_455 178.05(6)    yes
Om27 5_556 Fep23 . O7 4_556 94.19(4)    yes
O7 5_556 Fep23 . O7 4_556 94.19(4)    yes
Om27 8_455 Fep23 . O7 4_556 178.05(6)    yes
Om27 5_556 Fep23 . O7 8_455 84.37(4)    yes
O7 5_556 Fep23 . O7 8_455 84.37(4)    yes
Om27 4_556 Fep23 . O7 8_455 178.05(6)    yes
O7 4_556 Fep23 . O7 8_455 178.05(6)    yes
Om27 5_556 Fep23 . F8 5_556 96.65(4)    yes
O7 5_556 Fep23 . F8 5_556 96.65(4)    yes
Om27 4_556 Fep23 . F8 5_556 96.96(5)    yes
Om27 8_455 Fep23 . F8 5_556 84.52(5)    yes
O7 4_556 Fep23 . F8 5_556 96.96(5)    yes
Om27 5_556 Fep23 . Om28 5_556 96.65(4)    yes
O7 5_556 Fep23 . Om28 5_556 96.65(4)    yes
Om27 4_556 Fep23 . Om28 5_556 96.96(5)    yes
Om27 8_455 Fep23 . Om28 5_556 84.52(5)    yes
O7 4_556 Fep23 . Om28 5_556 96.96(5)    yes
Om27 5_556 Fep23 . Om27 . 84.58(5)    yes
O7 5_556 Fep23 . Om27 . 84.58(5)    yes
Om27 4_556 Fep23 . Om27 . 84.37(4)    yes
Om27 8_455 Fep23 . Om27 . 94.19(4)    yes
O7 4_556 Fep23 . Om27 . 84.37(4)    yes
Om27 5_556 Fep23 . O7 . 84.58(5)    yes
O7 5_556 Fep23 . O7 . 84.58(5)    yes
Om27 4_556 Fep23 . O7 . 84.37(4)    yes
Om27 8_455 Fep23 . O7 . 94.19(4)    yes
O7 4_556 Fep23 . O7 . 84.37(4)    yes
Om27 5_556 Fep23 . Om28 . 178.11(5)    yes
O7 5_556 Fep23 . Om28 . 178.11(5)    yes
Om27 4_556 Fep23 . Om28 . 84.52(5)    yes
Om27 8_455 Fep23 . Om28 . 96.96(5)    yes
O7 4_556 Fep23 . Om28 . 84.52(5)    yes
Om27 5_556 Fep23 . F8 . 178.11(5)    yes
O7 5_556 Fep23 . F8 . 178.11(5)    yes
Om27 4_556 Fep23 . F8 . 84.52(5)    yes
Om27 8_455 Fep23 . F8 . 96.96(5)    yes
O7 4_556 Fep23 . F8 . 84.52(5)    yes
O7 8_455 Fep23 . F8 5_556 84.52(5)    yes
O7 8_455 Fep23 . Om28 5_556 84.52(5)    yes
O7 8_455 Fep23 . Om27 . 94.19(4)    yes
F8 5_556 Fep23 . Om27 . 178.11(5)    yes
Om28 5_556 Fep23 . Om27 . 178.11(5)    yes
O7 8_455 Fep23 . O7 . 94.19(4)    yes
F8 5_556 Fep23 . O7 . 178.11(5)    yes
Om28 5_556 Fep23 . O7 . 178.11(5)    yes
O7 8_455 Fep23 . Om28 . 96.96(5)    yes
F8 5_556 Fep23 . Om28 . 82.16(6)    yes
Om28 5_556 Fep23 . Om28 . 82.16(6)    yes
O7 8_455 Fep23 . F8 . 96.96(5)    yes
F8 5_556 Fep23 . F8 . 82.16(6)    yes
Om28 5_556 Fep23 . F8 . 82.16(6)    yes
Om27 . Fep23 . Om28 . 96.65(4)    yes
O7 . Fep23 . Om28 . 96.65(4)    yes
Om27 . Fep23 . F8 . 96.65(4)    yes
O7 . Fep23 . F8 . 96.65(4)    yes
O5 8_455 Sip44 . Om25 . 108.30(4)    yes
Om25 8_455 Sip44 . Om25 . 108.30(4)    yes
O5 8_455 Sip44 . O5 . 108.30(4)    yes
Om25 8_455 Sip44 . O5 . 108.30(4)    yes
O5 8_455 Sip44 . Om26 . 108.21(7)    yes
Om25 8_455 Sip44 . Om26 . 108.21(7)    yes
O5 8_455 Sip44 . O6 . 108.21(7)    yes
Om25 8_455 Sip44 . O6 . 108.21(7)    yes
O5 8_455 Sip44 . Om27 . 110.64(5)    yes
Om25 8_455 Sip44 . Om27 . 110.64(5)    yes
O5 8_455 Sip44 . O7 . 110.64(5)    yes
Om25 8_455 Sip44 . O7 . 110.64(5)    yes
Om25 . Sip44 . Om26 . 108.30(8)    yes
Om25 . Sip44 . O6 . 108.30(8)    yes
Om25 . Sip44 . Om27 . 110.59(5)    yes
Om25 . Sip44 . O7 . 110.59(5)    yes
O5 . Sip44 . Om26 . 108.30(8)    yes
O5 . Sip44 . O6 . 108.30(8)    yes
O5 . Sip44 . Om27 . 110.59(5)    yes
Om26 . Sip44 . Om27 . 110.72(6)    yes
O6 . Sip44 . Om27 . 110.72(6)    yes
O5 . Sip44 . O7 . 110.59(5)    yes
Om26 . Sip44 . O7 . 110.72(6)    yes
O6 . Sip44 . O7 . 110.72(6)    yes
O5 8_455 Si4 . Om25 . 108.30(4)    yes
Om25 8_455 Si4 . Om25 . 108.30(4)    yes
O5 8_455 Si4 . O5 . 108.30(4)    yes
Om25 8_455 Si4 . O5 . 108.30(4)    yes
O5 8_455 Si4 . Om26 . 108.21(7)    yes
Om25 8_455 Si4 . Om26 . 108.21(7)    yes
O5 8_455 Si4 . O6 . 108.21(7)    yes
Om25 8_455 Si4 . O6 . 108.21(7)    yes
O5 8_455 Si4 . Om27 . 110.64(5)    yes
Om25 8_455 Si4 . Om27 . 110.64(5)    yes
O5 8_455 Si4 . O7 . 110.64(5)    yes
Om25 8_455 Si4 . O7 . 110.64(5)    yes
Om25 . Si4 . Om26 . 108.30(8)    yes
Om25 . Si4 . O6 . 108.30(8)    yes
Om25 . Si4 . Om27 . 110.59(5)    yes
Om25 . Si4 . O7 . 110.59(5)    yes
O5 . Si4 . Om26 . 108.30(8)    yes
O5 . Si4 . O6 . 108.30(8)    yes
O5 . Si4 . Om27 . 110.59(5)    yes
Om26 . Si4 . Om27 . 110.72(6)    yes
O6 . Si4 . Om27 . 110.72(6)    yes
O5 . Si4 . O7 . 110.59(5)    yes
Om26 . Si4 . O7 . 110.72(6)    yes
O6 . Si4 . O7 . 110.72(6)    yes
