#------------------------------------------------------------------------------
#$Date: 2017-05-06 01:04:30 +0300 (Sat, 06 May 2017) $
#$Revision: 196417 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/25/7042561.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_7042561
loop_
_publ_author_name
'Pieper, Martin'
'Lamm, Jan-Hendrik'
'Neumann, Beate'
'Stammler, Hans-Georg'
'Mitzel, Norbert W.'
_publ_section_title
;
 Methylene-bridged, intramolecular donor-acceptor systems based on
 rare-earth metals and phosphinomethanides.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5326
_journal_page_last               5336
_journal_paper_doi               10.1039/c7dt00554g
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C56 H38 Y2, 3(C7 H8)(squeezed)'
_chemical_formula_sum            'C77 H62 Y2'
_chemical_formula_weight         1165.08
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2yc'
_space_group_name_H-M_alt        'I 1 2/c 1'
_symmetry_space_group_name_Hall  '-I 2yc'
_symmetry_space_group_name_H-M   'I 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2015-05-07
_audit_creation_method
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_audit_update_record
;
2017-02-10 deposited with the CCDC.
2017-03-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.266(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.6353(3)
_cell_length_b                   22.9872(5)
_cell_length_c                   19.9472(4)
_cell_measurement_reflns_used    16120
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      72.0330
_cell_measurement_theta_min      2.9480
_cell_volume                     5639.1(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.30a (Agilent, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.30a (Agilent, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.30a (Agilent, 2015)'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'J. Appl. Cryst. (2007) 40, 786-790'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.9996
_diffrn_measured_fraction_theta_max 0.9967
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -63.00  30.00   1.00   11.00    --  -38.50  57.00  30.00   93
  2  ω    -96.00 -18.00   1.00   11.00    --  -38.50 -38.00  90.00   78
  3  ω    -64.00  30.00   1.00   11.00    --  -38.50  57.00 -90.00   94
  4  ω   -107.00 -39.00   1.00   11.00    --  -38.50 -77.00-120.00   68
  5  ω    -64.00  30.00   1.00   11.00    --  -38.50  57.00 150.00   94
  6  ω    -33.00  -8.00   1.00   11.00    --  -38.50 -77.00-120.00   25
  7  ω     81.00 107.00   1.00   11.00    --   42.95  57.00-150.00   26
  8  ω     14.00  78.00   1.00   11.00    --   42.95  77.00 -60.00   64
  9  ω     14.00 111.00   1.00   11.00    --   42.95  77.00   0.00   97
 10  ω     64.00 106.00   1.00   11.00    --   42.95  57.00 -90.00   42
 11  ω     18.00  78.00   1.00   11.00    --   42.95  57.00-150.00   60
 12  ω     11.00  38.00   1.00   11.00    --   42.95  84.00 171.51   27
 13  ω     30.00  82.00   1.00   11.00    --   42.95 -99.00-120.00   52
 14  ω     87.00 114.00   1.00   11.00    --   42.95  77.00 -60.00   27
 15  ω     13.00  70.00   1.00   11.00    --   42.95  77.00  90.00   57
 16  ω     82.00 120.00   1.00   11.00    --   42.95 178.00 150.00   38
 17  ω     19.00  58.00   1.00   11.00    --   42.95  57.00 -90.00   39
 18  ω     53.00  92.00   1.00   49.50    --  111.00 -94.00  60.00   39
 19  ω    118.00 176.00   1.00   49.50    --  111.00  77.00  60.00   58
 20  ω     82.00 128.00   1.00   49.50    --  111.00  72.00  89.84   46
 21  ω     84.00 109.00   1.00   49.50    --  111.00 -94.00-120.00   25
 22  ω     81.00 147.00   1.00   49.50    --  111.00  77.00-120.00   66
 23  ω     81.00 178.00   1.00   49.50    --  111.00  77.00 -60.00   97
 24  ω     46.00  73.00   1.00   49.50    --  111.00 -94.00-120.00   27
 25  ω     45.00 133.00   1.00   49.50    --  111.00 -61.00 -90.00   88
 26  ω     81.00 107.00   1.00   49.50    --  111.00  77.00  60.00   26
 27  ω     89.00 151.00   1.00   49.50    --  111.00  45.00   0.00   62
 28  ω     81.00 107.00   1.00   49.50    --  111.00  77.00 -30.00   26
 29  ω     82.00 107.00   1.00   49.50    --  111.00  77.00-150.00   25
 30  ω    115.00 178.00   1.00   49.50    --  111.00  77.00-150.00   63
 31  ω     83.00 109.00   1.00   49.50    --  111.00  67.00 124.63   26
 32  ω     85.00 110.00   1.00   49.50    --  111.00  65.00 -56.62   25
 33  ω     85.00 128.00   1.00   49.50    --  111.00  61.00-150.00   43
 34  ω     85.00 177.00   1.00   49.50    --  111.00  61.00   0.00   92
 35  ω     81.00 108.00   1.00   49.50    --  111.00  76.00 -98.89   27
 36  ω     96.00 141.00   1.00   49.50    --  111.00 -77.00 150.00   45
 37  ω     81.00 108.00   1.00   49.50    --  111.00  77.00  30.00   27
 38  ω     42.00 122.00   1.00   49.50    --  111.00-125.00-120.00   80
 39  ω     42.00  69.00   1.00   49.50    --  111.00 -77.00 150.00   27
 40  ω     82.00 108.00   1.00   49.50    --  111.00  72.00 135.48   26
 41  ω    111.00 178.00   1.00   49.50    --  111.00  77.00  30.00   67
 42  ω     85.00 112.00   1.00   49.50    --  111.00  61.00  60.00   27
 43  ω     85.00 114.00   1.00   49.50    --  111.00  65.00  33.41   29
 44  ω     85.00 111.00   1.00   49.50    --  111.00  61.00-180.00   26
 45  ω     85.00 112.00   1.00   49.50    --  111.00  61.00 -60.00   27
 46  ω     85.00 126.00   1.00   49.50    --  111.00  61.00 -90.00   41
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0999627000
_diffrn_orient_matrix_UB_12      -0.0051147000
_diffrn_orient_matrix_UB_13      0.0316405000
_diffrn_orient_matrix_UB_21      0.0755593000
_diffrn_orient_matrix_UB_22      -0.0065316000
_diffrn_orient_matrix_UB_23      0.0721356000
_diffrn_orient_matrix_UB_31      -0.0003087000
_diffrn_orient_matrix_UB_32      0.0664927000
_diffrn_orient_matrix_UB_33      0.0094945000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            37883
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.28
_diffrn_reflns_theta_min         2.98
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.090
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_correction_T_min  0.943
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.30a (Agilent, 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 yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_description       fragment
_exptl_crystal_F_000             2408
_exptl_crystal_size_max          0.124
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.039
_refine_diff_density_max         0.778
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         5544
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0334
_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)+(0.0499P)²+5.4927P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.0936
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4618
_reflns_number_total             5544
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt00554g2.cif
_cod_data_source_block           compound10
_cod_depositor_comments
'Adding full bibliography for 7042559--7042570.cif.'
_cod_database_code               7042561
_chemical_oxdiff_formula         'C69 H52 Y2'
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_computing_structure_refinement_long 'ShelXL (Sheldrick, 2008)'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.191
_oxdiff_exptl_absorpt_empirical_full_min 0.841
_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.
;
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, -y+1/2, z'
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
Y1 Y 0.95112(2) 0.38495(2) 0.83191(2) 0.03684(8) Uani 1 1 d . .
C1 C 0.9922(3) 0.29513(11) 0.91600(15) 0.0540(7) Uani 1 1 d . .
H1 H 1.0545 0.2975 0.9513 0.065 Uiso 1 1 calc R U
C2 C 0.9862(3) 0.27165(12) 0.84993(16) 0.0563(7) Uani 1 1 d . .
H2 H 1.0435 0.2555 0.8342 0.068 Uiso 1 1 calc R U
C3 C 0.8790(3) 0.27698(12) 0.81233(14) 0.0558(7) Uani 1 1 d . .
H3 H 0.8522 0.2649 0.7671 0.067 Uiso 1 1 calc R U
C4 C 0.8191(3) 0.30371(13) 0.85451(14) 0.0541(7) Uani 1 1 d . .
H4 H 0.7456 0.3130 0.8421 0.065 Uiso 1 1 calc R U
C5 C 0.8896(3) 0.31407(12) 0.91920(14) 0.0521(7) Uani 1 1 d . .
H5 H 0.8705 0.3307 0.9573 0.063 Uiso 1 1 calc R U
C6 C 1.0012(2) 0.47657(11) 0.91105(14) 0.0471(6) Uani 1 1 d . .
H6 H 1.0685 0.4760 0.9420 0.056 Uiso 1 1 calc R U
C7 C 0.9798(2) 0.49835(11) 0.84334(14) 0.0461(6) Uani 1 1 d . .
H7 H 1.0303 0.5150 0.8218 0.055 Uiso 1 1 calc R U
C8 C 0.8694(2) 0.49047(11) 0.81427(14) 0.0455(6) Uani 1 1 d . .
H8 H 0.8336 0.5011 0.7699 0.055 Uiso 1 1 calc R U
C9 C 0.8215(2) 0.46398(12) 0.86284(14) 0.0486(6) Uani 1 1 d . .
H9 H 0.7488 0.4535 0.8563 0.058 Uiso 1 1 calc R U
C10 C 0.9030(2) 0.45592(12) 0.92362(14) 0.0469(6) Uani 1 1 d . .
H10 H 0.8934 0.4398 0.9646 0.056 Uiso 1 1 calc R U
C11 C 0.7278(2) 0.38418(13) 0.58665(13) 0.0485(6) Uani 1 1 d . .
C12 C 0.6891(3) 0.33216(15) 0.55714(15) 0.0594(8) Uani 1 1 d . .
H12 H 0.7109 0.2975 0.5804 0.071 Uiso 1 1 calc R U
C13 C 0.6161(3) 0.33077(17) 0.49145(16) 0.0690(10) Uani 1 1 d . .
H13 H 0.5887 0.2953 0.4727 0.083 Uiso 1 1 calc R U
C14 C 0.5857(3) 0.38069(17) 0.45570(15) 0.0678(10) Uani 1 1 d . .
H14 H 0.5397 0.3788 0.4121 0.081 Uiso 1 1 calc R U
C15 C 0.6232(2) 0.43550(16) 0.48392(14) 0.0571(8) Uani 1 1 d . .
C16 C 0.5941(2) 0.48732(17) 0.44777(15) 0.0634(9) Uani 1 1 d . .
H16 H 0.5506 0.4856 0.4034 0.076 Uiso 1 1 calc R U
C17 C 0.6281(2) 0.54158(17) 0.47604(15) 0.0596(8) Uani 1 1 d . .
C18 C 0.6005(3) 0.59373(19) 0.43867(18) 0.0736(11) Uani 1 1 d . .
H18 H 0.5603 0.5921 0.3934 0.088 Uiso 1 1 calc R U
C19 C 0.6313(3) 0.6452(2) 0.46722(19) 0.0808(12) Uani 1 1 d . .
H19 H 0.6128 0.6788 0.4413 0.097 Uiso 1 1 calc R U
C20 C 0.6915(3) 0.64975(18) 0.53629(19) 0.0791(11) Uani 1 1 d . .
H20 H 0.7114 0.6862 0.5553 0.095 Uiso 1 1 calc R U
C21 C 0.7207(3) 0.60019(15) 0.57547(17) 0.0625(8) Uani 1 1 d . .
C22 C 0.6917(2) 0.54411(15) 0.54572(15) 0.0554(7) Uani 1 1 d . .
C23 C 0.7226(2) 0.49280(13) 0.58102(14) 0.0495(6) Uani 1 1 d . .
H23 H 0.7652 0.4946 0.6257 0.059 Uiso 1 1 calc R U
C24 C 0.6918(2) 0.43854(13) 0.55181(13) 0.0483(6) Uani 1 1 d . .
C25 C 0.8056(2) 0.38468(11) 0.65184(14) 0.0438(6) Uani 1 1 d . .
C26 C 0.87009(19) 0.38457(10) 0.70503(12) 0.0370(5) Uani 1 1 d . .
C27 C 0.7786(3) 0.60614(14) 0.64617(19) 0.0699(10) Uani 1 1 d . .
C28 C 0.8238(4) 0.61233(15) 0.7054(2) 0.0827(12) Uani 1 1 d . .
H28 H 0.8590 0.6171 0.7514 0.099 Uiso 1 1 calc R U
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'
Y Y -0.2670 2.0244 '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
2 0 5 0.0197
-2 0 -5 0.0197
-3 13 5 0.0426
-3 -13 3 0.0323
7 -1 -9 0.0199
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
C1 Y1 C2 30.93(9) . .
C1 Y1 C3 50.88(9) . .
C3 Y1 C2 30.54(10) . .
C4 Y1 C1 50.97(10) . .
C4 Y1 C2 50.79(10) . .
C4 Y1 C3 30.84(10) . .
C4 Y1 C5 31.22(8) . .
C4 Y1 C6 123.10(9) . .
C4 Y1 C7 140.65(10) . .
C4 Y1 C8 115.87(10) . .
C4 Y1 C9 89.81(10) . .
C4 Y1 C10 93.72(9) . .
C5 Y1 C1 30.46(10) . .
C5 Y1 C2 50.75(10) . .
C5 Y1 C3 51.05(9) . .
C5 Y1 C7 127.70(8) . .
C6 Y1 C1 105.13(9) . .
C6 Y1 C2 134.24(9) . .
C6 Y1 C3 150.61(9) . .
C6 Y1 C5 99.56(9) . .
C6 Y1 C7 31.07(8) . .
C6 Y1 C8 51.10(9) . .
C6 Y1 C10 31.04(8) . .
C7 Y1 C1 135.81(9) . .
C7 Y1 C2 160.82(10) . .
C7 Y1 C3 168.04(10) . .
C8 Y1 C1 145.31(9) . .
C8 Y1 C2 166.58(10) . .
C8 Y1 C3 137.37(10) . .
C8 Y1 C5 119.60(9) . .
C8 Y1 C7 30.71(9) . .
C9 Y1 C1 115.92(10) . .
C9 Y1 C2 138.16(10) . .
C9 Y1 C3 118.33(10) . .
C9 Y1 C5 88.74(9) . .
C9 Y1 C6 51.45(9) . .
C9 Y1 C7 51.15(9) . .
C9 Y1 C8 30.86(9) . .
C9 Y1 C10 31.26(9) . .
C10 Y1 C1 94.98(9) . .
C10 Y1 C2 125.04(9) . .
C10 Y1 C3 124.05(9) . .
C10 Y1 C5 76.86(9) . .
C10 Y1 C7 51.23(8) . .
C10 Y1 C8 51.16(8) . .
C26 Y1 C1 128.02(8) . .
C26 Y1 C1 97.11(9) 2_756 .
C26 Y1 C2 84.46(9) 2_756 .
C26 Y1 C2 98.65(9) . .
C26 Y1 C3 78.47(8) . .
C26 Y1 C3 104.72(9) 2_756 .
C26 Y1 C4 92.45(8) . .
C26 Y1 C4 134.08(9) 2_756 .
C26 Y1 C5 123.58(8) . .
C26 Y1 C5 127.56(9) 2_756 .
C26 Y1 C6 94.02(8) 2_756 .
C26 Y1 C6 126.73(8) . .
C26 Y1 C7 96.15(8) . .
C26 Y1 C7 85.10(8) 2_756 .
C26 Y1 C8 108.28(8) 2_756 .
C26 Y1 C8 79.10(8) . .
C26 Y1 C9 136.11(8) 2_756 .
C26 Y1 C9 96.21(8) . .
C26 Y1 C10 126.91(8) . .
C26 Y1 C10 124.75(8) 2_756 .
C26 Y1 C26 83.74(8) . 2_756
Y1 C1 H1 116.5 . .
C2 C1 Y1 75.20(16) . .
C2 C1 H1 125.9 . .
C5 C1 Y1 74.50(16) . .
C5 C1 H1 125.9 . .
C5 C1 C2 108.3(3) . .
Y1 C2 H2 117.8 . .
C1 C2 Y1 73.87(15) . .
C1 C2 H2 126.1 . .
C3 C2 Y1 74.30(16) . .
C3 C2 C1 107.9(3) . .
C3 C2 H2 126.1 . .
Y1 C3 H3 117.5 . .
C2 C3 Y1 75.16(16) . .
C2 C3 H3 126.0 . .
C2 C3 C4 108.0(3) . .
C4 C3 Y1 73.37(16) . .
C4 C3 H3 126.0 . .
Y1 C4 H4 115.3 . .
C3 C4 Y1 75.79(16) . .
C3 C4 H4 126.0 . .
C3 C4 C5 108.0(3) . .
C5 C4 Y1 75.09(16) . .
C5 C4 H4 126.0 . .
Y1 C5 H5 117.2 . .
C1 C5 Y1 75.03(16) . .
C1 C5 C4 107.9(3) . .
C1 C5 H5 126.1 . .
C4 C5 Y1 73.69(16) . .
C4 C5 H5 126.1 . .
Y1 C6 H6 116.5 . .
C7 C6 Y1 74.99(15) . .
C7 C6 H6 126.0 . .
C10 C6 Y1 74.62(15) . .
C10 C6 H6 126.0 . .
C10 C6 C7 108.0(2) . .
Y1 C7 H7 117.6 . .
C6 C7 Y1 73.94(15) . .
C6 C7 H7 126.1 . .
C8 C7 Y1 74.40(15) . .
C8 C7 C6 107.9(2) . .
C8 C7 H7 126.1 . .
Y1 C8 H8 117.4 . .
C7 C8 Y1 74.89(15) . .
C7 C8 H8 125.7 . .
C7 C8 C9 108.7(2) . .
C9 C8 Y1 73.97(16) . .
C9 C8 H8 125.7 . .
Y1 C9 H9 116.1 . .
C8 C9 Y1 75.17(16) . .
C8 C9 H9 126.1 . .
C8 C9 C10 107.9(2) . .
C10 C9 Y1 74.82(16) . .
C10 C9 H9 126.1 . .
Y1 C10 H10 117.6 . .
C6 C10 Y1 74.34(15) . .
C6 C10 C9 107.6(2) . .
C6 C10 H10 126.2 . .
C9 C10 Y1 73.92(15) . .
C9 C10 H10 126.2 . .
C12 C11 C24 120.2(3) . .
C12 C11 C25 119.8(3) . .
C25 C11 C24 120.0(3) . .
C11 C12 H12 119.7 . .
C11 C12 C13 120.5(3) . .
C13 C12 H12 119.7 . .
C12 C13 H13 119.6 . .
C14 C13 C12 120.7(3) . .
C14 C13 H13 119.6 . .
C13 C14 H14 119.5 . .
C13 C14 C15 121.0(3) . .
C15 C14 H14 119.5 . .
C14 C15 C24 119.6(3) . .
C16 C15 C14 121.9(3) . .
C16 C15 C24 118.5(3) . .
C15 C16 H16 118.9 . .
C17 C16 C15 122.2(3) . .
C17 C16 H16 118.9 . .
C16 C17 C18 122.0(3) . .
C16 C17 C22 118.6(3) . .
C18 C17 C22 119.4(4) . .
C17 C18 H18 119.5 . .
C19 C18 C17 121.1(3) . .
C19 C18 H18 119.5 . .
C18 C19 H19 119.3 . .
C18 C19 C20 121.4(3) . .
C20 C19 H19 119.3 . .
C19 C20 H20 119.9 . .
C21 C20 C19 120.2(4) . .
C21 C20 H20 119.9 . .
C20 C21 C22 119.9(3) . .
C20 C21 C27 119.0(4) . .
C22 C21 C27 121.1(3) . .
C21 C22 C17 118.0(3) . .
C23 C22 C17 119.2(3) . .
C23 C22 C21 122.8(3) . .
C22 C23 H23 119.0 . .
C22 C23 C24 122.1(3) . .
C24 C23 H23 119.0 . .
C15 C24 C11 117.8(3) . .
C23 C24 C11 122.9(2) . .
C23 C24 C15 119.3(3) . .
C11 C25 Y1 124.40(18) . 2_756
C26 C25 Y1 55.05(16) . 2_756
C26 C25 C11 179.2(3) . .
Y1 C26 Y1 96.26(8) . 2_756
C25 C26 Y1 102.50(19) . 2_756
C25 C26 Y1 161.2(2) . .
C28 C27 C21 177.6(4) . .
C27 C28 H28 180.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Y1 C1 2.636(3) .
Y1 C2 2.653(3) .
Y1 C3 2.642(3) .
Y1 C4 2.611(3) .
Y1 C5 2.629(3) .
Y1 C6 2.621(2) .
Y1 C7 2.634(3) .
Y1 C8 2.628(3) .
Y1 C9 2.613(3) .
Y1 C10 2.625(3) .
Y1 C26 2.503(2) .
Y1 C26 2.532(2) 2_756
C1 H1 0.9300 .
C1 C2 1.410(4) .
C1 C5 1.383(4) .
C2 H2 0.9300 .
C2 C3 1.394(5) .
C3 H3 0.9300 .
C3 C4 1.397(4) .
C4 H4 0.9300 .
C4 C5 1.410(4) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C6 C7 1.407(4) .
C6 C10 1.403(4) .
C7 H7 0.9300 .
C7 C8 1.394(4) .
C8 H8 0.9300 .
C8 C9 1.395(4) .
C9 H9 0.9300 .
C9 C10 1.411(4) .
C10 H10 0.9300 .
C11 C12 1.372(4) .
C11 C24 1.451(4) .
C11 C25 1.439(4) .
C12 H12 0.9300 .
C12 C13 1.419(4) .
C13 H13 0.9300 .
C13 C14 1.359(5) .
C14 H14 0.9300 .
C14 C15 1.416(5) .
C15 C16 1.397(5) .
C15 C24 1.433(4) .
C16 H16 0.9300 .
C16 C17 1.395(5) .
C17 C18 1.413(5) .
C17 C22 1.438(4) .
C18 H18 0.9300 .
C18 C19 1.331(6) .
C19 H19 0.9300 .
C19 C20 1.417(6) .
C20 H20 0.9300 .
C20 C21 1.383(4) .
C21 C22 1.431(5) .
C21 C27 1.439(5) .
C22 C23 1.383(4) .
C23 H23 0.9300 .
C23 C24 1.394(4) .
C25 Y1 3.016(3) 2_756
C25 C26 1.180(4) .
C26 Y1 2.532(2) 2_756
C27 C28 1.196(5) .
C28 H28 0.9300 .
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
_geom_torsion_site_symmetry_4
Y1 C1 C2 C3 -67.10(19) .
Y1 C1 C5 C4 67.0(2) .
Y1 C2 C3 C4 -66.6(2) .
Y1 C3 C4 C5 -68.8(2) .
Y1 C4 C5 C1 -67.9(2) .
Y1 C6 C7 C8 67.24(18) .
Y1 C6 C10 C9 -66.99(19) .
Y1 C7 C8 C9 66.85(19) .
Y1 C8 C9 C10 68.29(19) .
Y1 C9 C10 C6 67.27(19) .
C1 C2 C3 Y1 66.81(19) .
C1 C2 C3 C4 0.2(3) .
C2 C1 C5 Y1 -68.25(19) .
C2 C1 C5 C4 -1.3(3) .
C2 C3 C4 Y1 67.80(19) .
C2 C3 C4 C5 -1.0(3) .
C3 C4 C5 Y1 69.3(2) .
C3 C4 C5 C1 1.4(3) .
C5 C1 C2 Y1 67.78(19) .
C5 C1 C2 C3 0.7(3) .
C6 C7 C8 Y1 -66.94(18) .
C6 C7 C8 C9 -0.1(3) .
C7 C6 C10 Y1 68.19(18) .
C7 C6 C10 C9 1.2(3) .
C7 C8 C9 Y1 -67.46(18) .
C7 C8 C9 C10 0.8(3) .
C8 C9 C10 Y1 -68.52(19) .
C8 C9 C10 C6 -1.3(3) .
C10 C6 C7 Y1 -67.94(18) .
C10 C6 C7 C8 -0.7(3) .
C11 C12 C13 C14 2.0(5) .
C12 C11 C24 C15 -5.4(4) .
C12 C11 C24 C23 175.7(3) .
C12 C11 C25 Y1 91.7(3) 2_756
C12 C13 C14 C15 -2.1(5) .
C13 C14 C15 C16 179.2(3) .
C13 C14 C15 C24 -1.5(5) .
C14 C15 C16 C17 178.1(3) .
C14 C15 C24 C11 5.2(4) .
C14 C15 C24 C23 -175.8(3) .
C15 C16 C17 C18 178.5(3) .
C15 C16 C17 C22 -2.4(4) .
C16 C15 C24 C11 -175.5(3) .
C16 C15 C24 C23 3.4(4) .
C16 C17 C18 C19 178.1(3) .
C16 C17 C22 C21 -176.4(3) .
C16 C17 C22 C23 3.8(4) .
C17 C18 C19 C20 -0.8(6) .
C17 C22 C23 C24 -1.6(4) .
C18 C17 C22 C21 2.7(4) .
C18 C17 C22 C23 -177.1(3) .
C18 C19 C20 C21 0.7(6) .
C19 C20 C21 C22 1.1(5) .
C19 C20 C21 C27 -177.9(3) .
C20 C21 C22 C17 -2.7(5) .
C20 C21 C22 C23 177.0(3) .
C21 C22 C23 C24 178.7(3) .
C22 C17 C18 C19 -0.9(5) .
C22 C23 C24 C11 176.8(3) .
C22 C23 C24 C15 -2.1(4) .
C24 C11 C12 C13 1.9(5) .
C24 C11 C25 Y1 -87.4(3) 2_756
C24 C15 C16 C17 -1.2(4) .
C25 C11 C12 C13 -177.2(3) .
C25 C11 C24 C15 173.7(2) .
C25 C11 C24 C23 -5.2(4) .
C27 C21 C22 C17 176.2(3) .
C27 C21 C22 C23 -4.0(5) .
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
1.9947 0.0032 5.0063 -0.0410 0.5118 0.0471
-1.9947 -0.0032 -5.0063 0.0410 -0.5118 -0.0471
-3.0556 13.1277 4.8335 0.3912 0.0320 0.9197
-3.3881 -13.4526 2.8638 0.4981 0.0384 -0.8663
7.1583 -1.0722 -8.6786 -0.9847 -0.0782 -0.1559
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
1 -0.538 0.250 0.250 1012.7 290.1
2 -0.280 -0.250 0.750 1012.7 290.1
