#------------------------------------------------------------------------------
#$Date: 2019-11-08 00:21:23 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224234 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/98/7049864.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_7049864
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         'C36 H36 F20 Mg2 N4 Si4'
_chemical_formula_sum            'C36 H36 F20 Mg2 N4 Si4'
_chemical_formula_weight         1065.67
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 111.787(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.7023(3)
_cell_length_b                   15.6263(3)
_cell_length_c                   13.0643(3)
_cell_measurement_reflns_used    4181
_cell_measurement_temperature    100
_cell_measurement_theta_max      73.3990
_cell_measurement_theta_min      4.5950
_cell_volume                     2218.34(10)
_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
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2903
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -67.00  29.00   1.00    1.00    --  -41.33  57.00  60.00   96
  2  ω     46.00  97.00   1.00    1.00    --   41.33-125.00-120.00   51
  3  ω     24.00 105.00   1.00    1.50    --  106.54 -94.00-120.00   81
  4  ω     40.00 135.00   1.00    1.50    --  106.54 -30.00-180.00   95
  5  ω     85.00 152.00   1.00    1.50    --  106.54  45.00-150.00   67
  6  ω     33.00 149.00   1.00    1.50    --  106.54 -15.00   0.00  116
  7  ω   -116.00 -30.00   1.00    1.00    --  -41.33 -38.00 120.00   86
;
_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      -0.1352672000
_diffrn_orient_matrix_UB_12      0.0091636000
_diffrn_orient_matrix_UB_13      -0.0114308000
_diffrn_orient_matrix_UB_21      0.0288126000
_diffrn_orient_matrix_UB_22      -0.0483889000
_diffrn_orient_matrix_UB_23      0.1093664000
_diffrn_orient_matrix_UB_31      0.0310583000
_diffrn_orient_matrix_UB_32      0.0855055000
_diffrn_orient_matrix_UB_33      0.0632798000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7362
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.095
_diffrn_reflns_theta_min         4.339
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.616
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.602
_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    1.595
_exptl_crystal_description       block
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.242
_exptl_crystal_size_mid          0.163
_exptl_crystal_size_min          0.147
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         4040
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0611P)²+0.6963P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1001
_refine_ls_wR_factor_ref         0.1052
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3588
_reflns_number_total             4040
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt01272a2.cif
_cod_data_source_block           hasj170503a
_cod_depositor_comments
'Adding full bibliography for 7049859--7049867.cif.'
_cod_database_code               7049864
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C H N Mg Si 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 99.41
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.96
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C)
;
_olex2_date_sample_data_collection 2017-05-03
_olex2_submission_original_sample_id hasj170503a
_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 1.539
_oxdiff_exptl_absorpt_empirical_full_min 0.714
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Si2 Si -0.02442(5) 0.51704(4) 0.26567(4) 0.02696(15) Uani 1 1 d .
Si1 Si 0.07529(5) 0.65829(3) 0.41634(4) 0.02544(15) Uani 1 1 d .
Mg1 Mg 0.12108(6) 0.47185(4) 0.53111(5) 0.02168(16) Uani 1 1 d .
F1 F 0.10807(10) 0.35427(7) 0.44776(9) 0.0263(3) Uani 1 1 d .
F10 F 0.42653(11) 0.56977(8) 0.53675(9) 0.0325(3) Uani 1 1 d .
F5 F 0.53871(10) 0.34575(8) 0.64784(10) 0.0301(3) Uani 1 1 d .
F2 F 0.11939(12) 0.19814(8) 0.36703(10) 0.0365(3) Uani 1 1 d .
F8 F 0.69991(11) 0.59894(8) 0.90291(10) 0.0391(3) Uani 1 1 d .
F6 F 0.39155(11) 0.38829(8) 0.81186(10) 0.0353(3) Uani 1 1 d .
F4 F 0.54697(12) 0.19181(8) 0.56728(11) 0.0390(3) Uani 1 1 d .
F9 F 0.61718(12) 0.65014(8) 0.68881(11) 0.0388(3) Uani 1 1 d .
F7 F 0.58890(11) 0.46628(9) 0.96357(10) 0.0376(3) Uani 1 1 d .
F3 F 0.34036(13) 0.11129(8) 0.42948(11) 0.0410(3) Uani 1 1 d .
N1 N 0.29975(14) 0.43600(10) 0.58916(13) 0.0237(3) Uani 1 1 d .
N2 N 0.01507(14) 0.55283(10) 0.40327(13) 0.0235(3) Uani 1 1 d .
C7 C 0.40124(17) 0.47723(12) 0.66970(16) 0.0228(4) Uani 1 1 d .
C1 C 0.32116(17) 0.35646(12) 0.55372(15) 0.0219(4) Uani 1 1 d .
C2 C 0.22080(17) 0.31282(12) 0.47916(16) 0.0239(4) Uani 1 1 d .
C6 C 0.43194(18) 0.31118(13) 0.58024(16) 0.0248(4) Uani 1 1 d .
C12 C 0.46205(18) 0.54435(13) 0.64244(16) 0.0251(4) Uani 1 1 d .
C3 C 0.22318(19) 0.23305(13) 0.43600(16) 0.0281(4) Uani 1 1 d .
C8 C 0.44551(18) 0.45366(13) 0.78042(17) 0.0261(4) Uani 1 1 d .
C4 C 0.3338(2) 0.19066(13) 0.46708(17) 0.0304(5) Uani 1 1 d .
C10 C 0.60365(18) 0.55925(13) 0.82798(17) 0.0289(4) Uani 1 1 d .
C9 C 0.54587(18) 0.49283(14) 0.85870(16) 0.0280(4) Uani 1 1 d .
C11 C 0.56140(18) 0.58540(13) 0.71948(17) 0.0283(4) Uani 1 1 d .
C5 C 0.43771(19) 0.23096(14) 0.53816(17) 0.0296(4) Uani 1 1 d .
C13 C -0.0498(2) 0.74137(13) 0.36576(19) 0.0333(5) Uani 1 1 d .
H13A H -0.0493 0.7668 0.2974 0.050 Uiso 1 1 calc GR
H13B H -0.0353 0.7861 0.4218 0.050 Uiso 1 1 calc GR
H13C H -0.1298 0.7144 0.3518 0.050 Uiso 1 1 calc GR
C14 C 0.18570(19) 0.67257(14) 0.34493(19) 0.0327(5) Uani 1 1 d .
H14A H 0.2536 0.6317 0.3747 0.049 Uiso 1 1 calc GR
H14B H 0.2183 0.7310 0.3568 0.049 Uiso 1 1 calc GR
H14C H 0.1432 0.6624 0.2658 0.049 Uiso 1 1 calc GR
C17 C -0.0968(2) 0.60247(15) 0.16063(18) 0.0357(5) Uani 1 1 d .
H17A H -0.1761 0.6191 0.1640 0.054 Uiso 1 1 calc GR
H17B H -0.1098 0.5805 0.0869 0.054 Uiso 1 1 calc GR
H17C H -0.0423 0.6524 0.1761 0.054 Uiso 1 1 calc GR
C18 C 0.1119(2) 0.47076(15) 0.24284(19) 0.0369(5) Uani 1 1 d .
H18A H 0.1836 0.5078 0.2772 0.055 Uiso 1 1 calc GR
H18B H 0.0940 0.4667 0.1635 0.055 Uiso 1 1 calc GR
H18C H 0.1294 0.4136 0.2759 0.055 Uiso 1 1 calc GR
C15 C 0.1702(2) 0.68524(16) 0.56288(19) 0.0400(5) Uani 1 1 d .
H15A H 0.1160 0.6948 0.6037 0.060 Uiso 1 1 calc GR
H15B H 0.2179 0.7372 0.5652 0.060 Uiso 1 1 calc GR
H15C H 0.2264 0.6378 0.5965 0.060 Uiso 1 1 calc GR
C16 C -0.1458(2) 0.43227(15) 0.2277(2) 0.0405(5) Uani 1 1 d .
H16A H -0.1095 0.3781 0.2624 0.061 Uiso 1 1 calc GR
H16B H -0.1803 0.4253 0.1475 0.061 Uiso 1 1 calc GR
H16C H -0.2113 0.4491 0.2535 0.061 Uiso 1 1 calc GR
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'
Mg Mg 0.1719 0.1771 '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'
Si Si 0.2541 0.3302 '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
0 -7 -6 0.0794
3 7 -6 0.0605
1 9 3 0.1050
-2 2 8 0.0865
-2 -9 3 0.0820
7 1 1 0.1001
-6 7 3 0.0725
2 -9 -4 0.0735
-1 -8 -4 0.0848
7 1 -5 0.0745
6 -3 -6 0.0647
2 -8 -5 0.0676
-7 1 6 0.0769
-5 -3 8 0.0821
2 9 2 0.0993
5 5 -7 0.0616
0 5 -7 0.0828
0 9 -4 0.0577
0 10 -2 0.0691
0 2 8 0.0917
0 -9 3 0.0889
0 -10 0 0.0790
4 1 5 0.1008
3 -9 0 0.0970
-3 9 0 0.0659
7 1 -2 0.0881
6 -6 -4 0.0812
6 2 -7 0.0590
2 -6 -7 0.0667
6 5 -5 0.0754
0 9 -3 0.0578
-2 8 -3 0.0695
-2 9 -2 0.0588
-7 4 4 0.0737
-3 -8 -2 0.1037
7 -4 -5 0.0708
8 0 -4 0.0782
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
N2 Si2 C17 113.22(9) . .
N2 Si2 C18 111.49(9) . .
N2 Si2 C16 112.26(10) . .
C18 Si2 C17 109.76(11) . .
C16 Si2 C17 102.59(11) . .
C16 Si2 C18 107.01(11) . .
N2 Si1 C13 112.15(9) . .
N2 Si1 C14 112.74(9) . .
N2 Si1 C15 111.79(10) . .
C14 Si1 C13 109.52(10) . .
C14 Si1 C15 103.09(11) . .
C15 Si1 C13 107.03(11) . .
F1 Mg1 Si2 119.12(4) . 3_566
N1 Mg1 Si2 109.46(5) . 3_566
N1 Mg1 F1 79.57(6) . .
N1 Mg1 N2 133.67(7) . .
N1 Mg1 N2 129.06(7) . 3_566
N2 Mg1 Si2 109.62(5) . 3_566
N2 Mg1 Si2 29.90(5) 3_566 3_566
N2 Mg1 F1 101.90(6) . .
N2 Mg1 F1 97.47(6) 3_566 .
N2 Mg1 N2 96.97(6) . 3_566
C2 F1 Mg1 112.01(10) . .
C7 N1 Mg1 128.20(12) . .
C1 N1 Mg1 114.50(12) . .
C1 N1 C7 116.87(15) . .
Si2 N2 Si1 109.59(9) . .
Si2 N2 Mg1 113.78(8) . 3_566
Si2 N2 Mg1 118.18(8) . .
Si1 N2 Mg1 112.79(8) . .
Si1 N2 Mg1 117.65(9) . 3_566
Mg1 N2 Mg1 83.03(6) . 3_566
C12 C7 N1 121.48(17) . .
C12 C7 C8 116.00(17) . .
C8 C7 N1 122.51(18) . .
N1 C1 C2 117.63(16) . .
N1 C1 C6 129.57(18) . .
C2 C1 C6 112.79(17) . .
F1 C2 C1 116.10(16) . .
C3 C2 F1 117.66(17) . .
C3 C2 C1 126.22(18) . .
F5 C6 C1 120.47(17) . .
F5 C6 C5 117.05(17) . .
C5 C6 C1 122.48(18) . .
F10 C12 C7 119.63(17) . .
F10 C12 C11 117.81(18) . .
C11 C12 C7 122.53(18) . .
F2 C3 C2 119.84(18) . .
F2 C3 C4 121.68(18) . .
C2 C3 C4 118.47(19) . .
F6 C8 C7 118.88(17) . .
F6 C8 C9 118.54(18) . .
C9 C8 C7 122.54(19) . .
F3 C4 C3 120.73(19) . .
F3 C4 C5 120.75(19) . .
C3 C4 C5 118.52(18) . .
F8 C10 C9 120.45(19) . .
F8 C10 C11 119.85(19) . .
C9 C10 C11 119.70(18) . .
F7 C9 C8 120.93(19) . .
F7 C9 C10 119.54(18) . .
C10 C9 C8 119.52(18) . .
F9 C11 C12 120.22(18) . .
F9 C11 C10 120.09(18) . .
C10 C11 C12 119.69(19) . .
F4 C5 C6 118.97(19) . .
F4 C5 C4 119.56(19) . .
C4 C5 C6 121.47(18) . .
Si1 C13 H13A 109.5 . .
Si1 C13 H13B 109.5 . .
Si1 C13 H13C 109.5 . .
H13A C13 H13B 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
Si1 C14 H14A 109.5 . .
Si1 C14 H14B 109.5 . .
Si1 C14 H14C 109.5 . .
H14A C14 H14B 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
Si2 C17 H17A 109.5 . .
Si2 C17 H17B 109.5 . .
Si2 C17 H17C 109.5 . .
H17A C17 H17B 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
Si2 C18 H18A 109.5 . .
Si2 C18 H18B 109.5 . .
Si2 C18 H18C 109.5 . .
H18A C18 H18B 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
Si1 C15 H15A 109.5 . .
Si1 C15 H15B 109.5 . .
Si1 C15 H15C 109.5 . .
H15A C15 H15B 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
Si2 C16 H16A 109.5 . .
Si2 C16 H16B 109.5 . .
Si2 C16 H16C 109.5 . .
H16A C16 H16B 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Si2 N2 1.7724(17) .
Si2 C17 1.876(2) .
Si2 C18 1.874(2) .
Si2 C16 1.870(2) .
Si1 N2 1.7754(17) .
Si1 C13 1.883(2) .
Si1 C14 1.867(2) .
Si1 C15 1.870(2) .
Mg1 Si2 3.2538(8) 3_566
Mg1 F1 2.1122(12) .
Mg1 N1 2.0207(17) .
Mg1 N2 2.0957(16) .
Mg1 N2 2.1062(18) 3_566
F1 C2 1.388(2) .
F10 C12 1.346(2) .
F5 C6 1.347(2) .
F2 C3 1.331(2) .
F8 C10 1.339(2) .
F6 C8 1.343(2) .
F4 C5 1.339(2) .
F9 C11 1.343(2) .
F7 C9 1.338(2) .
F3 C4 1.347(2) .
N1 C7 1.416(2) .
N1 C1 1.381(2) .
N2 Mg1 2.1062(18) 3_566
C7 C12 1.386(3) .
C7 C8 1.393(3) .
C1 C2 1.394(3) .
C1 C6 1.403(3) .
C2 C3 1.373(3) .
C6 C5 1.380(3) .
C12 C11 1.381(3) .
C3 C4 1.375(3) .
C8 C9 1.381(3) .
C4 C5 1.378(3) .
C10 C9 1.377(3) .
C10 C11 1.379(3) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
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
0.0071 -6.9954 -6.0079 0.0036 -0.3184 -0.9781
2.9958 6.9915 -6.0036 -0.2725 -0.9086 0.3109
0.9920 8.9924 3.0057 -0.0861 -0.0778 0.9899
-2.0036 2.0004 8.0084 0.1978 0.7213 0.6156
-1.9934 -8.9901 2.9998 0.1530 0.7057 -0.6408
6.9992 1.0048 0.9985 -0.9490 0.2622 0.3665
-6.0067 6.9893 3.0077 0.8422 -0.1823 0.6014
2.0084 -8.9906 -4.0078 -0.3082 0.0546 -0.9600
-0.9926 -7.9940 -4.0062 0.1068 -0.0799 -0.9679
7.0006 1.0017 -5.0067 -0.8805 -0.3943 -0.0137
6.0041 -2.9952 -6.0087 -0.7709 -0.3392 -0.4499
2.0078 -7.9922 -5.0082 -0.2876 -0.1031 -0.9379
-7.0025 0.9967 6.0083 0.8877 0.4071 0.2479
-4.9996 -2.9964 8.0077 0.5573 0.8767 0.0952
1.9922 8.9926 2.0045 -0.2100 -0.1585 0.9576
4.9977 4.9947 -7.0060 -0.5502 -0.8639 0.1390
-0.0025 4.9909 -7.0040 0.1261 -1.0076 -0.0165
-0.0065 8.9880 -3.9999 0.1290 -0.8726 0.5152
-0.0077 9.9879 -1.9978 0.1154 -0.7020 0.7274
-0.0035 2.0019 8.0076 -0.0727 0.7788 0.6778
0.0067 -8.9885 2.9990 -0.1176 0.7631 -0.5786
0.0082 -9.9890 -0.0039 -0.0926 0.4832 -0.8541
3.9982 1.0045 5.0031 -0.5888 0.6138 0.5267
3.0075 -8.9878 -0.0047 -0.4891 0.5210 -0.6754
-3.0075 8.9878 0.0047 0.4891 -0.5210 0.6754
6.9999 1.0032 -2.0041 -0.9148 -0.0660 0.1764
6.0061 -5.9909 -4.0082 -0.8215 0.0246 -0.5794
6.0002 1.9988 -7.0076 -0.7132 -0.6902 -0.0862
2.0066 -5.9955 -7.0092 -0.2462 -0.4186 -0.8939
5.9973 4.9965 -5.0047 -0.7082 -0.6163 0.2968
-0.0067 8.9885 -2.9990 0.1176 -0.7631 0.5786
-2.0059 7.9881 -2.9986 0.3788 -0.7723 0.4310
-2.0070 8.9875 -1.9974 0.3767 -0.7112 0.5798
-7.0045 3.9923 4.0078 0.9382 0.0433 0.3774
-2.9931 -7.9945 -2.0037 0.3545 0.0815 -0.9033
7.0047 -3.9928 -5.0086 -0.9268 -0.1527 -0.4408
8.0012 0.0040 -4.0066 -1.0365 -0.2078 -0.0047
