#------------------------------------------------------------------------------
#$Date: 2019-11-08 00:21:23 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224234 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/98/7049860.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7049860
loop_
_publ_author_name
'Fischer, Christian A.'
'Rösch, Andreas'
'Elsen, Holger'
'Ballmann, Gerd'
'Wiesinger, Michael'
'Langer, Jens'
'Färber, Christian'
'Harder, Sjoerd'
_publ_section_title
;
 Lewis acidic alkaline earth metal complexes with a perfluorinated
 diphenylamide ligand.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6757
_journal_page_last               6766
_journal_paper_doi               10.1039/c9dt01272a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C32 H16 F20 N2 O2 Sr'
_chemical_formula_sum            'C32 H16 F20 N2 O2 Sr'
_chemical_formula_weight         928.09
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_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     dual
_audit_creation_date             2018-12-04
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-03-25 deposited with the CCDC.    2019-04-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.9700(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.8863(2)
_cell_length_b                   12.46800(10)
_cell_length_c                   17.3641(2)
_cell_measurement_reflns_used    7034
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      72.4330
_cell_measurement_theta_min      4.5830
_cell_volume                     3271.54(6)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2903
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -74.00  39.00   1.00    3.00    --  -40.09  77.00-150.00  113
  2  ω   -116.00 -14.00   1.00    3.00    --  -40.09 -38.00 -60.00  102
  3  ω     23.00  97.00   1.00    3.00    --   40.09-125.00 -30.00   74
  4  ω     30.00 118.00   1.00   12.00    --  105.39-125.00 -60.00   88
  5  ω     75.00 178.00   1.00   12.00    --  105.39  61.00 150.00  103
  6  ω     27.00 139.00   1.00   12.00    --  105.39 -77.00  30.00  112
  7  ω     22.00 167.00   1.00   12.00    --  105.39 -15.00 -30.00  145
  8  ω   -114.00 -11.00   1.00    3.00    --  -40.09 -57.00-150.00  103
  9  ω     11.00 114.00   1.00    3.00    --   40.09  57.00 120.00  103
 10  ω     44.00 145.00   1.00   12.00    --  105.39  15.00  90.00  101
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0321029000
_diffrn_orient_matrix_UB_12      0.0024947000
_diffrn_orient_matrix_UB_13      0.0932554000
_diffrn_orient_matrix_UB_21      -0.0302724000
_diffrn_orient_matrix_UB_22      0.1175292000
_diffrn_orient_matrix_UB_23      -0.0015628000
_diffrn_orient_matrix_UB_31      -0.0919734000
_diffrn_orient_matrix_UB_32      -0.0378335000
_diffrn_orient_matrix_UB_33      0.0011113000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0204
_diffrn_reflns_av_unetI/netI     0.0180
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9108
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.109
_diffrn_reflns_theta_min         4.598
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.705
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.805
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.884
_exptl_crystal_description       block
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.148
_exptl_crystal_size_mid          0.099
_exptl_crystal_size_min          0.092
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         2992
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0228
_refine_ls_R_factor_gt           0.0222
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0277P)²+4.0855P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0561
_refine_ls_wR_factor_ref         0.0565
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2909
_reflns_number_total             2992
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt01272a2.cif
_cod_data_source_block           hasj181130a
_cod_depositor_comments
'Adding full bibliography for 7049859--7049867.cif.'
_cod_database_code               7049860
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C H N Sr O F'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.96
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups
2. Rigid body (RIGU) restrains
 C13A, C14A, C15, C16, O00C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C13, C15, C16, O00C, C14
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(H15C)=Sof(H15D)=Sof(C14A)=Sof(H14C)=Sof(H14D)=1-FVAR(1)
 Sof(H15A)=Sof(H15B)=Sof(C14)=Sof(H14A)=Sof(H14B)=FVAR(1)
 Sof(C13A)=Sof(H13C)=Sof(H13D)=1-FVAR(2)
 Sof(C13)=Sof(H13A)=Sof(H13B)=FVAR(2)
4.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C15(H15A,H15B), C15(H15C,H15D), C13(H13A,H13B), C14(H14A,
 H14B), C14A(H14C,H14D), C13A(H13C,H13D)
;
_olex2_date_sample_data_collection 2018-11-30
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.524
_oxdiff_exptl_absorpt_empirical_full_min 0.552
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sr1 Sr 0.5000 0.32160(2) 0.2500 0.01730(7) Uani 1 2 d S T P . .
F6 F 0.61175(7) 0.56487(8) 0.51758(6) 0.0285(2) Uani 1 1 d . . . . .
F1 F 0.38149(6) 0.45653(7) 0.30140(6) 0.0233(2) Uani 1 1 d . . . . .
F5 F 0.63909(7) 0.67175(7) 0.38873(6) 0.0252(2) Uani 1 1 d . . . . .
F2 F 0.28157(7) 0.63592(8) 0.26668(7) 0.0303(2) Uani 1 1 d . . . . .
F10 F 0.67521(6) 0.31507(7) 0.33771(6) 0.0220(2) Uani 1 1 d . . . . .
F9 F 0.83546(6) 0.27823(8) 0.44755(6) 0.0274(2) Uani 1 1 d . . . . .
F3 F 0.35885(7) 0.83331(8) 0.29060(7) 0.0309(2) Uani 1 1 d . . . . .
F4 F 0.53886(7) 0.84780(8) 0.35369(6) 0.0296(2) Uani 1 1 d . . . . .
F8 F 0.88427(7) 0.38256(10) 0.59250(6) 0.0347(3) Uani 1 1 d . . . . .
F7 F 0.77128(7) 0.52883(9) 0.62458(6) 0.0338(3) Uani 1 1 d . . . . .
O00C O 0.43226(9) 0.19301(9) 0.32274(7) 0.0253(3) Uani 1 1 d . U . . .
N1 N 0.55907(9) 0.45933(11) 0.36109(8) 0.0198(3) Uani 1 1 d . . . . .
C3 C 0.36970(11) 0.64431(14) 0.29857(10) 0.0223(3) Uani 1 1 d . . . . .
C4 C 0.40853(12) 0.74461(13) 0.31122(10) 0.0228(4) Uani 1 1 d . . . . .
C8 C 0.66712(12) 0.49687(13) 0.49667(10) 0.0222(3) Uani 1 1 d . . . . .
C2 C 0.42166(11) 0.55382(13) 0.31821(9) 0.0195(3) Uani 1 1 d . . . . .
C16 C 0.41734(12) 0.07829(13) 0.31629(10) 0.0221(3) Uani 1 1 d . U . . .
H16A H 0.4717 0.0406 0.3193 0.027 Uiso 1 1 calc R . . . .
H16B H 0.3730 0.0604 0.2654 0.027 Uiso 1 1 calc R . . . .
C7 C 0.63914(11) 0.44739(12) 0.42042(9) 0.0189(3) Uani 1 1 d . . . . .
C1 C 0.51399(11) 0.55570(13) 0.35183(9) 0.0188(3) Uani 1 1 d . . . . .
C9 C 0.74835(12) 0.47729(14) 0.55298(10) 0.0249(4) Uani 1 1 d . . . . .
C6 C 0.55015(11) 0.65934(13) 0.36280(10) 0.0201(3) Uani 1 1 d . . . . .
C12 C 0.69927(11) 0.37153(13) 0.40851(9) 0.0193(3) Uani 1 1 d . . . . .
C10 C 0.80537(11) 0.40366(15) 0.53707(10) 0.0253(4) Uani 1 1 d . . . . .
C11 C 0.78020(11) 0.35034(14) 0.46404(10) 0.0220(3) Uani 1 1 d . . . . .
C5 C 0.49928(12) 0.75105(13) 0.34378(10) 0.0230(4) Uani 1 1 d . . . . .
C15 C 0.38546(19) 0.04853(17) 0.38715(14) 0.0474(6) Uani 1 1 d . U . . .
H15A H 0.3217 0.0398 0.3699 0.057 Uiso 0.638(13) 1 calc R . . A 1
H15B H 0.4128 -0.0176 0.4122 0.057 Uiso 0.638(13) 1 calc R . . A 1
H15C H 0.3331 0.0037 0.3692 0.057 Uiso 0.362(13) 1 calc R . . A 2
H15D H 0.4311 0.0095 0.4276 0.057 Uiso 0.362(13) 1 calc R . . A 2
C13 C 0.4005(4) 0.2336(2) 0.3864(3) 0.0316(11) Uani 0.808(15) 1 d . U . A 1
H13A H 0.3386 0.2536 0.3656 0.038 Uiso 0.808(15) 1 calc R . . A 1
H13B H 0.4346 0.2956 0.4123 0.038 Uiso 0.808(15) 1 calc R . . A 1
C14 C 0.4133(4) 0.1413(3) 0.4447(2) 0.0288(12) Uani 0.638(13) 1 d . U . A 1
H14A H 0.4746 0.1347 0.4781 0.035 Uiso 0.638(13) 1 calc R . . A 1
H14B H 0.3759 0.1481 0.4793 0.035 Uiso 0.638(13) 1 calc R . . A 1
C14A C 0.3646(9) 0.1510(7) 0.4217(6) 0.048(2) Uani 0.362(13) 1 d . U . A 2
H14C H 0.3665 0.1425 0.4777 0.058 Uiso 0.362(13) 1 calc R . . A 2
H14D H 0.3072 0.1788 0.3905 0.058 Uiso 0.362(13) 1 calc R . . A 2
C13A C 0.4426(14) 0.2249(10) 0.4136(9) 0.025(3) Uani 0.192(15) 1 d . U . A 2
H13C H 0.4997 0.2044 0.4508 0.030 Uiso 0.192(15) 1 calc R . . A 2
H13D H 0.4318 0.3005 0.4197 0.030 Uiso 0.192(15) 1 calc R . . A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -0.3528 1.8200 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-7 -6 4 0.0593
4 -7 2 0.0681
10 -2 -2 0.0565
6 6 -4 0.0329
-6 6 -1 0.0756
3 1 -11 0.0554
-1 0 11 0.0378
-10 -2 4 0.0466
-4 2 11 0.0446
0 3 10 0.0426
7 4 4 0.0444
-6 -4 -5 0.0509
3 -2 -11 0.0603
10 2 -5 0.0426
4 -7 -4 0.0728
7 2 6 0.0475
-4 -1 -9 0.0501
5 5 6 0.0441
-2 4 10 0.0472
0 8 2 0.0640
-7 6 4 0.0636
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
O00C Sr1 O00C 99.54(5) . 2_655
O00C Sr1 N1 135.03(4) 2_655 .
O00C Sr1 N1 135.03(4) . 2_655
O00C Sr1 N1 99.62(4) . .
O00C Sr1 N1 99.62(4) 2_655 2_655
N1 Sr1 N1 94.78(6) 2_655 .
C16 O00C Sr1 133.20(10) . .
C16 O00C C13A 106.8(5) . .
C13 O00C Sr1 118.20(12) . .
C13 O00C C16 108.59(15) . .
C13A O00C Sr1 114.6(5) . .
C7 N1 Sr1 122.40(10) . .
C7 N1 C1 120.48(13) . .
C1 N1 Sr1 116.30(10) . .
F2 C3 C4 119.62(15) . .
F2 C3 C2 120.52(15) . .
C2 C3 C4 119.86(16) . .
F3 C4 C3 120.43(16) . .
F3 C4 C5 121.06(15) . .
C5 C4 C3 118.49(15) . .
F6 C8 C7 119.16(15) . .
F6 C8 C9 117.73(15) . .
C9 C8 C7 123.09(16) . .
F1 C2 C3 118.15(15) . .
F1 C2 C1 117.77(14) . .
C3 C2 C1 124.04(15) . .
O00C C16 H16A 110.6 . .
O00C C16 H16B 110.6 . .
O00C C16 C15 105.47(14) . .
H16A C16 H16B 108.8 . .
C15 C16 H16A 110.6 . .
C15 C16 H16B 110.6 . .
N1 C7 C8 127.56(15) . .
N1 C7 C12 118.45(14) . .
C8 C7 C12 113.79(15) . .
N1 C1 C2 118.16(14) . .
N1 C1 C6 127.51(15) . .
C2 C1 C6 113.82(14) . .
F7 C9 C8 119.85(16) . .
F7 C9 C10 119.77(16) . .
C10 C9 C8 120.36(16) . .
F5 C6 C1 119.49(14) . .
F5 C6 C5 117.33(15) . .
C5 C6 C1 123.06(16) . .
F10 C12 C7 117.77(14) . .
F10 C12 C11 118.31(14) . .
C11 C12 C7 123.91(15) . .
F8 C10 C9 120.71(16) . .
F8 C10 C11 120.30(16) . .
C9 C10 C11 118.99(16) . .
F9 C11 C12 120.60(15) . .
F9 C11 C10 119.64(15) . .
C12 C11 C10 119.76(16) . .
F4 C5 C4 119.50(15) . .
F4 C5 C6 119.72(16) . .
C4 C5 C6 120.71(15) . .
C16 C15 H15A 110.9 . .
C16 C15 H15B 110.9 . .
C16 C15 H15C 110.4 . .
C16 C15 H15D 110.4 . .
H15A C15 H15B 108.9 . .
H15C C15 H15D 108.6 . .
C14 C15 C16 104.38(19) . .
C14 C15 H15A 110.9 . .
C14 C15 H15B 110.9 . .
C14A C15 C16 106.8(3) . .
C14A C15 H15C 110.4 . .
C14A C15 H15D 110.4 . .
O00C C13 H13A 111.0 . .
O00C C13 H13B 111.0 . .
O00C C13 C14 103.9(3) . .
H13A C13 H13B 109.0 . .
C14 C13 H13A 111.0 . .
C14 C13 H13B 111.0 . .
C15 C14 C13 101.0(3) . .
C15 C14 H14A 111.6 . .
C15 C14 H14B 111.6 . .
C13 C14 H14A 111.6 . .
C13 C14 H14B 111.6 . .
H14A C14 H14B 109.4 . .
C15 C14A H14C 111.6 . .
C15 C14A H14D 111.6 . .
C15 C14A C13A 100.7(8) . .
H14C C14A H14D 109.4 . .
C13A C14A H14C 111.6 . .
C13A C14A H14D 111.6 . .
O00C C13A H13C 112.6 . .
O00C C13A H13D 112.6 . .
C14A C13A O00C 95.6(9) . .
C14A C13A H13C 112.6 . .
C14A C13A H13D 112.6 . .
H13C C13A H13D 110.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sr1 O00C 2.4826(12) .
Sr1 O00C 2.4826(12) 2_655
Sr1 N1 2.5364(13) 2_655
Sr1 N1 2.5364(13) .
F6 C8 1.350(2) .
F1 C2 1.3598(19) .
F5 C6 1.353(2) .
F2 C3 1.341(2) .
F10 C12 1.3649(18) .
F9 C11 1.348(2) .
F3 C4 1.3416(19) .
F4 C5 1.3465(19) .
F8 C10 1.350(2) .
F7 C9 1.346(2) .
O00C C16 1.4484(19) .
O00C C13 1.441(3) .
O00C C13A 1.586(12) .
N1 C7 1.376(2) .
N1 C1 1.382(2) .
C3 C4 1.382(2) .
C3 C2 1.377(2) .
C4 C5 1.379(3) .
C8 C7 1.403(2) .
C8 C9 1.379(2) .
C2 C1 1.402(2) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C16 C15 1.514(2) .
C7 C12 1.404(2) .
C1 C6 1.403(2) .
C9 C10 1.376(3) .
C6 C5 1.380(2) .
C12 C11 1.374(2) .
C10 C11 1.377(3) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C15 H15C 0.9700 .
C15 H15D 0.9700 .
C15 C14 1.503(4) .
C15 C14A 1.491(9) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C13 C14 1.505(6) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C14A H14C 0.9700 .
C14A H14D 0.9700 .
C14A C13A 1.585(19) .
C13A H13C 0.9700 .
C13A H13D 0.9700 .
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-7.0004 -6.0022 3.9915 0.1325 -0.4998 0.8754
3.9963 -7.0019 1.9998 0.2973 -0.9470 -0.1004
9.9968 -1.9999 -1.9931 0.1301 -0.5346 -0.8460
6.0008 6.0022 -3.9923 -0.1647 0.5300 -0.7834
-5.9962 6.0014 -1.0019 -0.2710 0.8884 0.3233
3.0044 1.0028 -10.9989 -0.9268 0.0441 -0.3265
-1.0050 -0.0026 11.0012 0.9936 0.0129 0.1048
-9.9985 -2.0014 3.9912 0.0462 0.0612 0.9998
-4.0035 1.9978 10.9998 0.9022 0.3388 0.3049
-0.0044 2.9983 10.0035 0.9402 0.3369 -0.1019
6.9961 4.0000 4.0089 0.6084 0.2521 -0.7903
-5.9960 -3.9997 -5.0082 -0.6695 -0.2807 0.6972
3.0039 -1.9978 -11.0006 -0.9344 -0.3085 -0.2129
9.9990 2.0017 -4.9914 -0.1395 -0.0596 -1.0009
3.9992 -7.0005 -4.0013 -0.2622 -0.9376 -0.1074
6.9948 1.9991 6.0081 0.7898 0.0138 -0.7123
-3.9943 -0.9982 -9.0056 -0.9705 0.0177 0.3951
4.9961 4.9997 6.0081 0.7332 0.4270 -0.6420
-2.0034 3.9985 10.0024 0.8784 0.5150 0.0441
0.0005 8.0012 2.0049 0.2069 0.9372 -0.3005
-6.9982 6.0002 3.9982 0.1632 0.9108 0.4211
