#------------------------------------------------------------------------------
#$Date: 2024-07-05 19:49:31 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293123 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/58/7715896.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_7715896
loop_
_publ_author_name
'Neumann, Till'
'Thompson, Benedict C.'
'Hebron, Denny'
'Graycon, Daniel M.'
'Collauto, Alberto'
'Roessler, Maxie M.'
'Wilson, Daniel W. N.'
'Musgrave, Rebecca A.'
_publ_section_title
;
 Heterobimetallic 3d-4f complexes supported by a Schiff-base tripodal
 ligand.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9921
_journal_page_last               9932
_journal_paper_doi               10.1039/d3dt03760f
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C33 H33 Co F6 La N4 O12 S2'
_chemical_formula_sum            'C33 H33 Co F6 La N4 O12 S2'
_chemical_formula_weight         1053.611
_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_Int_Tables_number      14
_atom_sites_solution_primary     dual
_audit_creation_date             2023-08-22
_audit_creation_method
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2023-11-10 deposited with the CCDC.	2024-04-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.320(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.4835(1)
_cell_length_b                   12.9504(1)
_cell_length_c                   22.0541(2)
_cell_measurement_reflns_used    43763
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      72.3060
_cell_measurement_theta_min      3.9580
_cell_volume                     3844.55(5)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2031
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.9999
_diffrn_measured_fraction_theta_max 0.9896
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -30.00  -5.00   1.00    1.61    --   22.00 118.00-132.48   25
  2  ω   -115.00 -20.00   1.00    1.61    --  -42.37 -38.00   0.00   95
  3  ω    -87.00  -7.00   1.00    1.61    --  -42.37 125.00 -90.00   80
  4  ω   -115.00 -21.00   1.00    1.61    --  -42.37 -38.00  90.00   94
  5  ω   -111.00 -18.00   1.00    1.61    --  -42.37 -38.00-180.00   93
  6  ω   -116.00 -30.00   1.00    1.61    --  -42.37 -38.00 -90.00   86
  7  ω     27.00  98.00   1.00    1.61    --   42.37-125.00 150.00   71
  8  ω      8.00  33.00   1.00    1.61    --   42.37  83.00  46.93   25
  9  ω     16.00  41.00   1.00    1.61    --   50.00  81.00 -68.27   25
 10  ω     16.00  42.00   1.00    1.61    --   50.00  82.00  64.88   26
 11  ω     16.00  41.00   1.00    1.61    --   50.00  81.00   0.42   25
 12  ω     16.00  42.00   1.00    1.61    --   50.00  81.00-145.59   26
 13  ω     16.00  41.00   1.00    1.61    --   50.00  82.00 137.03   25
 14  ω     36.00  61.00   1.00    1.61    --   66.00  70.00 170.07   25
 15  ω     35.00  64.00   1.00    1.61    --   66.00  71.00  51.69   29
 16  ω     35.00  62.00   1.00    1.61    --   66.00  69.00  26.90   27
 17  ω     39.00  65.00   1.00    1.61    --   70.00  69.00-168.43   26
 18  ω     39.00  64.00   1.00    1.61    --   70.00  71.00  91.43   25
 19  ω    100.00 143.00   1.00    1.61    --   70.00  71.00 -91.52   43
 20  ω     40.00  65.00   1.00    1.61    --   70.00  71.00-153.39   25
 21  ω    106.00 132.00   1.00    1.61    --   70.00  71.00 -40.88   26
 22  ω    110.00 140.00   1.00    1.61    --   70.00  71.00-153.39   30
 23  ω     39.00  66.00   1.00    1.61    --   70.00  69.00 121.03   27
 24  ω     39.00  65.00   1.00    1.61    --   70.00  71.00 -40.88   26
 25  ω     98.00 143.00   1.00    1.61    --   70.00  66.00  -5.59   45
 26  ω     40.00  66.00   1.00    1.61    --   70.00  66.00  -5.59   26
 27  ω     39.00  65.00   1.00    1.61    --   70.00  71.00 -91.52   26
 28  ω     40.00  67.00   1.00    1.61    --   70.00  70.00 -69.74   27
 29  ω     44.00  71.00   1.00    6.43    --   74.00  66.00 147.25   27
 30  ω     43.00  69.00   1.00    6.43    --   74.00  69.00-118.36   26
 31  ω     48.00  74.00   1.00    6.43    --   78.00  68.00  -5.79   26
 32  ω     51.00  77.00   1.00    6.43    --   82.00  70.00  18.94   26
 33  ω     57.00  86.00   1.00    6.43    --   86.00  61.00  72.52   29
 34  ω     55.00  82.00   1.00    6.43    --   86.00  70.00 -67.16   27
 35  ω    113.00 139.00   1.00    6.43    --   86.00  70.00  32.61   26
 36  ω     55.00  81.00   1.00    6.43    --   86.00  70.00  32.61   26
 37  ω     59.00  85.00   1.00    6.43    --   90.00  70.00-116.78   26
 38  ω     61.00  87.00   1.00    6.43    --   90.00  63.00-141.49   26
 39  ω     59.00  85.00   1.00    6.43    --   90.00  71.00 161.07   26
 40  ω     94.00 167.00   1.00    6.43    --   94.00  71.00  88.84   73
 41  ω     63.00  89.00   1.00    6.43    --   94.00  71.00  88.84   26
 42  ω     64.00 167.00   1.00    6.43    --   94.00  64.00  -9.90  103
 43  ω    134.00 171.00   1.00    6.43    --   98.00  65.00 111.61   37
 44  ω     68.00  94.00   1.00    6.43    --   98.00  65.00 111.61   26
 45  ω     71.00 174.00   1.00    6.43    --  102.00  71.00 163.64  103
 46  ω    106.00 162.00   1.00    6.43    --  103.86  65.00-109.63   56
 47  ω     89.00 117.00   1.00    6.43    --  103.86 -61.00-150.00   28
 48  ω     74.00  99.00   1.00    6.43    --  103.86  65.00-109.63   25
 49  ω     33.00  64.00   1.00    6.43    --  103.86 -61.00-150.00   31
 50  ω     75.00 125.00   1.00    6.43    --  103.86  61.00 -30.00   50
 51  ω     75.00 172.00   1.00    6.43    --  103.86  71.00-155.95   97
 52  ω    148.00 174.00   1.00    6.43    --  103.86  61.00 -90.00   26
 53  ω     77.00 102.00   1.00    6.43    --  103.86  61.00 -90.00   25
 54  ω     80.00 106.00   1.00    6.43    --  103.86 -95.00  30.00   26
 55  ω     33.00  63.00   1.00    6.43    --  103.86 -95.00  30.00   30
 56  ω     75.00 153.00   1.00    6.43    --  103.86  61.00  30.00   78
 57  ω     29.00  71.00   1.00    6.43    --  103.86 -77.00-180.00   42
 58  ω    103.00 130.00   1.00    6.43    --  103.86 -61.00  30.00   27
 59  ω     37.00  73.00   1.00    6.43    --  103.86 -61.00  30.00   36
 60  ω     25.00 106.00   1.00    6.43    --  103.86 -95.00 -90.00   81
 61  ω     75.00 174.00   1.00    6.43    --  103.86  61.00 -60.00   99
 62  ω     32.00 106.00   1.00    6.43    --  103.86 -95.00 120.00   74
 63  ω     36.00 101.00   1.00    6.43    --  103.86 -95.00   0.00   65
 64  ω     75.00 141.00   1.00    6.43    --  103.86  61.00 137.17   66
 65  ω    111.00 175.00   1.00    6.43    --  103.86  61.00  60.00   64
 66  ω     76.00 108.00   1.00    6.43    --  103.86  61.00  60.00   32
 67  ω     48.00 108.00   1.00    6.43    --  103.86-109.00-124.81   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1141120000
_diffrn_orient_matrix_UB_12      -0.0010099000
_diffrn_orient_matrix_UB_13      0.0093976000
_diffrn_orient_matrix_UB_21      -0.0000675000
_diffrn_orient_matrix_UB_22      -0.1183804000
_diffrn_orient_matrix_UB_23      -0.0071219000
_diffrn_orient_matrix_UB_31      0.0088646000
_diffrn_orient_matrix_UB_32      0.0121243000
_diffrn_orient_matrix_UB_33      -0.0689378000
_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  0.0415
_diffrn_reflns_av_unetI/netI     0.0180
_diffrn_reflns_Laue_measured_fraction_full 0.9999
_diffrn_reflns_Laue_measured_fraction_max 0.9896
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            71163
_diffrn_reflns_point_group_measured_fraction_full 0.9999
_diffrn_reflns_point_group_measured_fraction_max 0.9896
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         72.54
_diffrn_reflns_theta_min         3.75
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    13.729
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.574
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
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 dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.820
_exptl_crystal_description       block
_exptl_crystal_F_000             2099.288
_exptl_crystal_size_max          0.264
_exptl_crystal_size_mid          0.185
_exptl_crystal_size_min          0.155
_refine_diff_density_max         0.4819
_refine_diff_density_min         -0.9890
_refine_diff_density_rms         0.0803
_refine_ls_d_res_high            0.8081
_refine_ls_d_res_low             11.7925
_refine_ls_goodness_of_fit_ref   1.0503
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    53
_refine_ls_number_parameters     537
_refine_ls_number_reflns         7553
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0503
_refine_ls_R_factor_all          0.0227
_refine_ls_R_factor_gt           0.0218
_refine_ls_shift/su_max          0.0005
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0306P)²+3.0656P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0541
_refine_ls_wR_factor_ref         0.0546
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -16
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              26
_reflns_limit_l_min              -13
_reflns_number_gt                7322
_reflns_number_total             7553
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d3dt03760f2.cif
_cod_data_source_block           exp_3105
_cod_depositor_comments
'Adding full bibliography for 7715892--7715896.cif.'
_cod_original_sg_symbol_Hall     '-P 2ybc (x-z,y,z)'
_cod_database_code               7715896
_chemical_oxdiff_formula         'C33 H33 Co F6 La N4 O12 S2'
_chemical_oxdiff_usercomment     TN001
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C3(H3a,H3b), C4(H4a,H4b), C5(H5a,H5b)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C9(H9), C10(H10), C14(H14), C16(H16), C17(H17), C18(H18),
 C22(H22), C24(H24), C25(H25), C26(H26)
2.c Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C13(H13a,H13b,H13c), C21(H21a,H21b,H21c), C29(H29a,H29b,
 H29c), C33(H33a,H33b,H33c)
;
_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 1.873
_oxdiff_exptl_absorpt_empirical_full_min 0.723
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 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_refinement_flags_posn
La1 La 0.735002(7) 0.719491(8) 0.393855(5) 0.01064(4) Uani 1.000000 .
Co1 Co 0.50352(2) 0.66194(2) 0.339351(14) 0.01003(7) Uani 1.000000 .
S1 S 0.78257(4) 0.75860(4) 0.57060(2) 0.01479(10) Uani 1.000000 .
S2 S 1.02062(3) 0.75293(4) 0.39370(2) 0.01824(10) Uani 1.000000 .
F1 F 0.84980(10) 0.56871(10) 0.57835(6) 0.0281(3) Uani 1.000000 .
F2 F 0.91689(12) 0.67266(12) 0.64433(7) 0.0394(4) Uani 1.000000 .
F3 F 0.95592(10) 0.68032(13) 0.55119(8) 0.0418(4) Uani 1.000000 .
F4 F 1.05474(14) 0.86186(16) 0.49267(7) 0.0532(5) Uani 1.000000 .
F5 F 1.03618(16) 0.95089(13) 0.41274(10) 0.0603(5) Uani 1.000000 .
F6 F 1.17131(12) 0.86443(18) 0.43122(10) 0.0629(6) Uani 1.000000 .
O1 O 0.61870(10) 0.58082(10) 0.38492(6) 0.0138(3) Uani 1.000000 .
O2 O 0.78610(10) 0.53595(10) 0.44184(7) 0.0158(3) Uani 1.000000 .
O3 O 0.62706(11) 0.72704(11) 0.30199(7) 0.0171(3) Uani 1.000000 .
O4 O 0.78501(11) 0.83000(12) 0.28814(7) 0.0223(3) Uani 1.000000 .
O5 O 0.55967(10) 0.77291(10) 0.40374(6) 0.0123(3) Uani 1.000000 .
O6 O 0.69840(10) 0.90857(11) 0.42847(7) 0.0176(3) Uani 1.000000 .
O7 O 0.74998(12) 0.73277(12) 0.50836(7) 0.0237(3) Uani 1.000000 .
O8 O 0.71101(13) 0.73475(13) 0.61391(8) 0.0281(4) Uani 1.000000 .
O9 O 0.83111(13) 0.85618(12) 0.57762(8) 0.0292(4) Uani 1.000000 .
O10 O 0.91519(11) 0.76446(12) 0.40477(8) 0.0213(3) Uani 1.000000 .
O11 O 1.06639(13) 0.66545(14) 0.42298(10) 0.0405(5) Uani 1.000000 .
O12 O 1.04387(14) 0.77127(16) 0.33252(9) 0.0364(4) Uani 1.000000 .
N1 N 0.41103(12) 0.54636(13) 0.37014(8) 0.0153(3) Uani 1.000000 .
N2 N 0.46560(12) 0.60864(13) 0.24987(8) 0.0157(3) Uani 1.000000 .
N3 N 0.37783(12) 0.75694(14) 0.32679(8) 0.0138(3) Uani 1.000000 .
N4 N 0.82952(14) 0.59972(14) 0.31392(9) 0.0216(4) Uani 1.000000 .
C1 C 0.18815(16) 0.5684(2) 0.25832(12) 0.0298(6) Uani 1.000000 .
H1a H 0.1857(4) 0.4937(3) 0.2513(8) 0.0447(8) Uiso 1.000000 GR
H1b H 0.1389(2) 0.5874(14) 0.2873(4) 0.0447(8) Uiso 1.000000 GR
H1c H 0.1734(6) 0.6047(11) 0.2198(5) 0.0447(8) Uiso 1.000000 GR
C2 C 0.29228(15) 0.59881(17) 0.28415(10) 0.0194(4) Uani 1.000000 .
C3 C 0.30619(15) 0.55212(18) 0.34767(10) 0.0208(4) Uani 1.000000 .
H3a H 0.27751(15) 0.48173(18) 0.34706(10) 0.0250(5) Uiso 1.000000 R
H3b H 0.26909(15) 0.59426(18) 0.37619(10) 0.0250(5) Uiso 1.000000 R
C4 C 0.36930(15) 0.55517(18) 0.24181(10) 0.0213(5) Uani 1.000000 .
H4a H 0.34347(15) 0.56245(18) 0.19908(10) 0.0256(5) Uiso 1.000000 R
H4b H 0.37902(15) 0.48067(18) 0.25027(10) 0.0256(5) Uiso 1.000000 R
C5 C 0.29612(16) 0.71734(16) 0.28627(10) 0.0194(5) Uani 1.000000 .
H5a H 0.23235(16) 0.74370(16) 0.30015(10) 0.0232(5) Uiso 1.000000 R
H5b H 0.30383(16) 0.74401(16) 0.24474(10) 0.0232(5) Uiso 1.000000 R
C6 C 0.43436(15) 0.46796(16) 0.40353(10) 0.0173(4) Uani 1.000000 .
H6 H 0.38244(15) 0.42045(16) 0.41025(10) 0.0207(5) Uiso 1.000000 R
C7 C 0.53091(15) 0.44373(15) 0.43214(9) 0.0149(4) Uani 1.000000 .
C8 C 0.53787(16) 0.35873(16) 0.47205(10) 0.0191(4) Uani 1.000000 .
H8 H 0.48013(16) 0.31900(16) 0.47834(10) 0.0230(5) Uiso 1.000000 R
C9 C 0.62622(17) 0.33203(16) 0.50206(10) 0.0207(4) Uani 1.000000 .
H9 H 0.62907(17) 0.27439(16) 0.52874(10) 0.0248(5) Uiso 1.000000 R
C10 C 0.71219(16) 0.38968(16) 0.49339(9) 0.0183(4) Uani 1.000000 .
H10 H 0.77344(16) 0.37190(16) 0.51424(9) 0.0220(5) Uiso 1.000000 R
C11 C 0.70654(15) 0.47259(15) 0.45415(9) 0.0136(4) Uani 1.000000 .
C12 C 0.61716(14) 0.50155(14) 0.42258(9) 0.0119(4) Uani 1.000000 .
C13 C 0.88276(15) 0.48744(17) 0.44544(11) 0.0208(4) Uani 1.000000 .
H13a H 0.8818(4) 0.4271(8) 0.4186(6) 0.0312(7) Uiso 1.000000 GR
H13b H 0.9327(2) 0.5368(4) 0.4328(7) 0.0312(7) Uiso 1.000000 GR
H13c H 0.8994(6) 0.4656(12) 0.48735(18) 0.0312(7) Uiso 1.000000 GR
C14 C 0.50829(15) 0.63066(16) 0.20114(9) 0.0165(4) Uani 1.000000 .
H14 H 0.47519(15) 0.60912(16) 0.16409(9) 0.0198(5) Uiso 1.000000 R
C15 C 0.60171(15) 0.68492(16) 0.19627(9) 0.0159(4) Uani 1.000000 .
C16 C 0.63895(18) 0.69407(18) 0.13828(10) 0.0237(5) Uani 1.000000 .
H16 H 0.60316(18) 0.66414(18) 0.10431(10) 0.0285(6) Uiso 1.000000 R
C17 C 0.7258(2) 0.7453(2) 0.12992(11) 0.0293(5) Uani 1.000000 .
H17 H 0.7506(2) 0.7484(2) 0.09052(11) 0.0352(6) Uiso 1.000000 R
C18 C 0.77854(19) 0.79330(18) 0.17873(12) 0.0267(5) Uani 1.000000 .
H18 H 0.83824(19) 0.82985(18) 0.17265(12) 0.0320(6) Uiso 1.000000 R
C19 C 0.74226(16) 0.78649(15) 0.23571(11) 0.0184(4) Uani 1.000000 .
C20 C 0.65463(15) 0.73072(15) 0.24597(9) 0.0135(4) Uani 1.000000 .
C21 C 0.86032(18) 0.9069(2) 0.28012(14) 0.0340(6) Uani 1.000000 .
H21a H 0.8789(11) 0.9392(11) 0.3193(2) 0.0510(9) Uiso 1.000000 GR
H21b H 0.9189(6) 0.8741(3) 0.2641(9) 0.0510(9) Uiso 1.000000 GR
H21c H 0.8345(5) 0.9596(9) 0.2515(7) 0.0510(9) Uiso 1.000000 GR
C22 C 0.36170(14) 0.84277(15) 0.35335(9) 0.0140(4) Uani 1.000000 .
H22 H 0.29566(14) 0.86855(15) 0.34963(9) 0.0167(5) Uiso 1.000000 R
C23 C 0.43387(15) 0.90461(15) 0.38850(9) 0.0139(4) Uani 1.000000 .
C24 C 0.40793(16) 1.00831(16) 0.39928(10) 0.0199(4) Uani 1.000000 .
H24 H 0.34131(16) 1.03012(16) 0.39073(10) 0.0239(5) Uiso 1.000000 R
C25 C 0.47693(18) 1.07818(17) 0.42185(11) 0.0251(5) Uani 1.000000 .
H25 H 0.45756(18) 1.14710(17) 0.42998(11) 0.0301(6) Uiso 1.000000 R
C26 C 0.57604(17) 1.04785(16) 0.43291(11) 0.0223(5) Uani 1.000000 .
H26 H 0.62493(17) 1.09654(16) 0.44679(11) 0.0267(6) Uiso 1.000000 R
C27 C 0.60165(15) 0.94619(15) 0.42335(9) 0.0148(4) Uani 1.000000 .
C28 C 0.53143(14) 0.87037(14) 0.40520(8) 0.0111(4) Uani 1.000000 .
C29 C 0.77311(17) 0.97655(17) 0.45549(12) 0.0253(5) Uani 1.000000 .
H29a H 0.7536(7) 0.9985(11) 0.4956(4) 0.0380(8) Uiso 1.000000 GR
H29b H 0.8368(3) 0.9401(5) 0.4597(8) 0.0380(8) Uiso 1.000000 GR
H29c H 0.7797(10) 1.0373(7) 0.4295(4) 0.0380(8) Uiso 1.000000 GR
C30 C 0.88125(16) 0.66515(17) 0.58694(10) 0.0207(4) Uani 1.000000 .
C31 C 1.07338(18) 0.8634(2) 0.43496(11) 0.0286(5) Uani 1.000000 .
C32 C 0.87122(16) 0.55414(17) 0.27943(10) 0.0211(5) Uani 1.000000 .
C33 C 0.9250(2) 0.4957(2) 0.23566(15) 0.0455(8) Uani 1.000000 .
H33a H 0.8781(3) 0.4537(14) 0.2106(7) 0.0683(12) Uiso 1.000000 GR
H33b H 0.9595(14) 0.5435(3) 0.2096(7) 0.0683(12) Uiso 1.000000 GR
H33c H 0.9736(12) 0.4506(14) 0.25722(15) 0.0683(12) Uiso 1.000000 GR
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_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Co -2.41037 3.56694 12.28410 7.34090 4.00340 2.34880 4.27910 0.27840 13.53590
71.16920 1.01180005074
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.07537 0.05506 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
La -1.32533 9.78168 20.57800 19.59900 11.37270 3.28719 2.94817 0.24448 18.77260
133.12399 2.14678001404
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.33537 0.55136 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 7 7 0.0816
2 8 -4 0.0832
6 5 -6 0.0906
6 -2 9 0.1057
-6 2 -9 0.1046
-6 2 10 0.1105
2 -6 -9 0.0710
0 -7 7 0.1015
1 0 -14 0.1251
-2 -6 -8 0.0769
-3 -6 8 0.1079
-5 -4 -9 0.0860
-7 -2 8 0.0914
-9 -1 -1 0.0945
8 -3 -5 0.0742
-2 8 -3 0.0878
1 7 8 0.0898
6 4 8 0.0797
8 3 -6 0.0850
8 3 3 0.0790
5 -3 -11 0.0884
7 -5 -3 0.0950
0 -7 -7 0.0653
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
_geom_angle_publ_flag
O1 La1 Co1 37.93(3) . . ?
O2 La1 Co1 99.03(3) . . ?
O2 La1 O1 61.10(4) . . ?
O3 La1 Co1 37.93(3) . . ?
O3 La1 O1 66.53(5) . . ?
O3 La1 O2 119.61(5) . . ?
O4 La1 Co1 94.45(3) . . ?
O4 La1 O1 119.75(5) . . ?
O4 La1 O2 134.59(4) . . ?
O4 La1 O3 57.02(4) . . ?
O5 La1 Co1 39.19(3) . . ?
O5 La1 O1 65.95(4) . . ?
O5 La1 O2 115.92(4) . . ?
O5 La1 O3 62.26(5) . . ?
O5 La1 O4 101.74(4) . . ?
O6 La1 Co1 97.16(3) . . ?
O6 La1 O1 126.43(4) . . ?
O6 La1 O2 139.77(5) . . ?
O6 La1 O3 95.26(5) . . ?
O6 La1 O4 80.01(5) . . ?
O6 La1 O5 61.19(4) . . ?
O7 La1 Co1 113.02(4) . . ?
O7 La1 O1 98.51(5) . . ?
O7 La1 O2 70.21(5) . . ?
O7 La1 O3 147.21(5) . . ?
O7 La1 O4 140.73(5) . . ?
O7 La1 O5 85.11(5) . . ?
O7 La1 O6 69.56(5) . . ?
O10 La1 Co1 164.62(4) . . ?
O10 La1 O1 144.61(5) . . ?
O10 La1 O2 86.69(5) . . ?
O10 La1 O3 127.18(5) . . ?
O10 La1 O4 71.74(5) . . ?
O10 La1 O5 148.44(5) . . ?
O10 La1 O6 87.28(5) . . ?
O10 La1 O7 82.34(5) . . ?
N4 La1 Co1 95.85(4) . . ?
N4 La1 O1 81.23(5) . . ?
N4 La1 O2 68.30(5) . . ?
N4 La1 O3 76.28(5) . . ?
N4 La1 O4 67.30(5) . . ?
N4 La1 O5 134.39(5) . . ?
N4 La1 O6 145.58(5) . . ?
N4 La1 O7 132.30(5) . . ?
N4 La1 O10 72.88(5) . . ?
C12 La1 Co1 55.59(3) . . ?
C12 La1 O1 19.15(5) . . ?
C12 La1 O2 44.28(4) . . ?
C12 La1 O3 85.59(5) . . ?
C12 La1 O4 136.23(5) . . ?
C12 La1 O5 75.61(4) . . ?
C12 La1 O6 129.71(5) . . ?
C12 La1 O7 83.02(5) . . ?
C12 La1 O10 130.86(5) . . ?
C12 La1 N4 83.47(5) . . ?
O1 Co1 La1 44.69(4) . . ?
O3 Co1 La1 45.85(4) . . ?
O3 Co1 O1 78.68(6) . . ?
O5 Co1 La1 47.54(4) . . ?
O5 Co1 O1 78.01(5) . . ?
O5 Co1 O3 74.24(6) . . ?
N1 Co1 La1 127.05(5) . . ?
N1 Co1 O1 85.66(6) . . ?
N1 Co1 O3 158.02(6) . . ?
N1 Co1 O5 117.60(6) . . ?
N2 Co1 La1 124.92(5) . . ?
N2 Co1 O1 114.61(6) . . ?
N2 Co1 O3 85.35(6) . . ?
N2 Co1 O5 153.65(6) . . ?
N2 Co1 N1 87.31(7) . . ?
N3 Co1 La1 129.99(5) . . ?
N3 Co1 O1 158.77(6) . . ?
N3 Co1 O3 111.66(6) . . ?
N3 Co1 O5 86.88(6) . . ?
N3 Co1 N1 88.30(7) . . ?
N3 Co1 N2 85.34(7) . . ?
O8 S1 O7 113.68(10) . . ?
O9 S1 O7 114.65(10) . . ?
O9 S1 O8 116.20(11) . . ?
C30 S1 O7 102.20(10) . . ?
C30 S1 O8 103.77(10) . . ?
C30 S1 O9 104.00(10) . . ?
O11 S2 O10 113.84(11) . . ?
O12 S2 O10 114.25(11) . . ?
O12 S2 O11 116.66(13) . . ?
C31 S2 O10 101.06(10) . . ?
C31 S2 O11 104.57(12) . . ?
C31 S2 O12 104.01(12) . . ?
Co1 O1 La1 97.37(5) . . ?
C12 O1 La1 124.56(12) . . ?
C12 O1 Co1 131.01(12) . . ?
C11 O2 La1 114.69(11) . . ?
C13 O2 La1 128.23(12) . . ?
C13 O2 C11 115.89(15) . . ?
Co1 O3 La1 96.22(6) . . ?
C20 O3 La1 126.79(12) . . ?
C20 O3 Co1 131.71(13) . . ?
C19 O4 La1 111.89(11) . . ?
C21 O4 La1 130.51(14) . . ?
C21 O4 C19 116.23(18) . . ?
Co1 O5 La1 93.27(5) . . ?
C28 O5 La1 123.09(12) . . ?
C28 O5 Co1 124.76(12) . . ?
C27 O6 La1 119.68(11) . . ?
C29 O6 La1 123.55(12) . . ?
C29 O6 C27 116.72(16) . . ?
S1 O7 La1 163.74(11) . . ?
S2 O10 La1 155.38(10) . . ?
C3 N1 Co1 115.75(13) . . ?
C6 N1 Co1 128.56(14) . . ?
C6 N1 C3 115.59(17) . . ?
C4 N2 Co1 115.33(13) . . ?
C14 N2 Co1 127.70(14) . . ?
C14 N2 C4 116.06(17) . . ?
C5 N3 Co1 116.52(13) . . ?
C22 N3 Co1 127.25(14) . . ?
C22 N3 C5 116.07(17) . . ?
C32 N4 La1 176.48(17) . . ?
H1b C1 H1a 109.5 . . ?
H1c C1 H1a 109.5 . . ?
H1c C1 H1b 109.5 . . ?
C2 C1 H1a 109.5 . . ?
C2 C1 H1b 109.5 . . ?
C2 C1 H1c 109.5 . . ?
C3 C2 C1 107.44(18) . . ?
C4 C2 C1 108.33(17) . . ?
C4 C2 C3 111.03(18) . . ?
C5 C2 C1 107.22(19) . . ?
C5 C2 C3 111.44(18) . . ?
C5 C2 C4 111.19(19) . . ?
C2 C3 N1 113.15(17) . . ?
H3a C3 N1 108.95(11) . . ?
H3a C3 C2 108.95(11) . . ?
H3b C3 N1 108.95(11) . . ?
H3b C3 C2 108.95(12) . . ?
H3b C3 H3a 107.8 . . ?
C2 C4 N2 111.97(16) . . ?
H4a C4 N2 109.22(11) . . ?
H4a C4 C2 109.22(12) . . ?
H4b C4 N2 109.22(11) . . ?
H4b C4 C2 109.22(13) . . ?
H4b C4 H4a 107.9 . . ?
C2 C5 N3 112.94(17) . . ?
H5a C5 N3 109.00(11) . . ?
H5a C5 C2 109.00(11) . . ?
H5b C5 N3 109.00(11) . . ?
H5b C5 C2 109.00(12) . . ?
H5b C5 H5a 107.8 . . ?
H6 C6 N1 116.35(11) . . ?
C7 C6 N1 127.31(18) . . ?
C7 C6 H6 116.35(11) . . ?
C8 C7 C6 117.85(18) . . ?
C12 C7 C6 123.28(18) . . ?
C12 C7 C8 118.87(19) . . ?
H8 C8 C7 119.26(12) . . ?
C9 C8 C7 121.49(19) . . ?
C9 C8 H8 119.26(12) . . ?
H9 C9 C8 119.95(12) . . ?
C10 C9 C8 120.10(19) . . ?
C10 C9 H9 119.95(12) . . ?
H10 C10 C9 120.51(12) . . ?
C11 C10 C9 119.0(2) . . ?
C11 C10 H10 120.51(12) . . ?
C10 C11 O2 124.56(18) . . ?
C12 C11 O2 113.25(17) . . ?
C12 C11 C10 122.19(19) . . ?
O1 C12 La1 36.29(8) . . ?
C7 C12 La1 152.75(13) . . ?
C7 C12 O1 123.36(18) . . ?
C11 C12 La1 85.14(11) . . ?
C11 C12 O1 118.28(17) . . ?
C11 C12 C7 118.36(18) . . ?
H13a C13 O2 109.5 . . ?
H13b C13 O2 109.5 . . ?
H13b C13 H13a 109.5 . . ?
H13c C13 O2 109.5 . . ?
H13c C13 H13a 109.5 . . ?
H13c C13 H13b 109.5 . . ?
H14 C14 N2 116.42(12) . . ?
C15 C14 N2 127.16(19) . . ?
C15 C14 H14 116.42(11) . . ?
C16 C15 C14 117.7(2) . . ?
C20 C15 C14 123.40(18) . . ?
C20 C15 C16 118.8(2) . . ?
H16 C16 C15 119.42(14) . . ?
C17 C16 C15 121.2(2) . . ?
C17 C16 H16 119.42(14) . . ?
H17 C17 C16 119.59(14) . . ?
C18 C17 C16 120.8(2) . . ?
C18 C17 H17 119.59(14) . . ?
H18 C18 C17 120.62(14) . . ?
C19 C18 C17 118.8(2) . . ?
C19 C18 H18 120.62(15) . . ?
C18 C19 O4 125.7(2) . . ?
C20 C19 O4 112.72(19) . . ?
C20 C19 C18 121.5(2) . . ?
C15 C20 O3 124.13(18) . . ?
C19 C20 O3 117.02(19) . . ?
C19 C20 C15 118.83(19) . . ?
H21a C21 O4 109.5 . . ?
H21b C21 O4 109.5 . . ?
H21b C21 H21a 109.5 . . ?
H21c C21 O4 109.5 . . ?
H21c C21 H21a 109.5 . . ?
H21c C21 H21b 109.5 . . ?
H22 C22 N3 116.66(11) . . ?
C23 C22 N3 126.68(18) . . ?
C23 C22 H22 116.66(11) . . ?
C24 C23 C22 116.78(18) . . ?
C28 C23 C22 123.41(18) . . ?
C28 C23 C24 119.30(19) . . ?
H24 C24 C23 119.34(12) . . ?
C25 C24 C23 121.3(2) . . ?
C25 C24 H24 119.34(13) . . ?
H25 C25 C24 120.04(13) . . ?
C26 C25 C24 119.9(2) . . ?
C26 C25 H25 120.04(13) . . ?
H26 C26 C25 120.48(13) . . ?
C27 C26 C25 119.0(2) . . ?
C27 C26 H26 120.48(13) . . ?
C26 C27 O6 124.28(18) . . ?
C28 C27 O6 113.05(17) . . ?
C28 C27 C26 122.63(19) . . ?
C23 C28 O5 123.93(17) . . ?
C27 C28 O5 118.97(17) . . ?
C27 C28 C23 117.09(17) . . ?
H29a C29 O6 109.5 . . ?
H29b C29 O6 109.5 . . ?
H29b C29 H29a 109.5 . . ?
H29c C29 O6 109.5 . . ?
H29c C29 H29a 109.5 . . ?
H29c C29 H29b 109.5 . . ?
F1 C30 S1 111.91(15) . . ?
F2 C30 S1 111.07(16) . . ?
F2 C30 F1 107.40(18) . . ?
F3 C30 S1 110.77(15) . . ?
F3 C30 F1 107.50(19) . . ?
F3 C30 F2 108.01(19) . . ?
F4 C31 S2 112.51(17) . . ?
F5 C31 S2 111.09(17) . . ?
F5 C31 F4 106.4(2) . . ?
F6 C31 S2 109.80(19) . . ?
F6 C31 F4 107.9(2) . . ?
F6 C31 F5 109.0(2) . . ?
C33 C32 N4 179.6(3) . . ?
H33a C33 C32 109.5 . . ?
H33b C33 C32 109.5 . . ?
H33b C33 H33a 109.5 . . ?
H33c C33 C32 109.5 . . ?
H33c C33 H33a 109.5 . . ?
H33c C33 H33b 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
La1 Co1 3.3627(3) . ?
La1 O1 2.3848(13) . ?
La1 O2 2.6758(13) . ?
La1 O3 2.4272(15) . ?
La1 O4 2.8497(15) . ?
La1 O5 2.4849(14) . ?
La1 O6 2.6203(14) . ?
La1 O7 2.5275(16) . ?
La1 O10 2.4964(14) . ?
La1 N4 2.7200(19) . ?
La1 C12 3.3180(19) . ?
Co1 O1 2.0844(13) . ?
Co1 O3 2.0794(14) . ?
Co1 O5 2.1286(14) . ?
Co1 N1 2.0867(17) . ?
Co1 N2 2.1249(17) . ?
Co1 N3 2.0995(17) . ?
S1 O7 1.4558(16) . ?
S1 O8 1.4302(17) . ?
S1 O9 1.4274(16) . ?
S1 C30 1.819(2) . ?
S2 O10 1.4640(15) . ?
S2 O11 1.4266(18) . ?
S2 O12 1.423(2) . ?
S2 C31 1.818(2) . ?
F1 C30 1.329(3) . ?
F2 C30 1.331(3) . ?
F3 C30 1.329(3) . ?
F4 C31 1.312(3) . ?
F5 C31 1.322(3) . ?
F6 C31 1.328(3) . ?
O1 C12 1.321(2) . ?
O2 C11 1.390(2) . ?
O2 C13 1.445(2) . ?
O3 C20 1.311(3) . ?
O4 C19 1.382(3) . ?
O4 C21 1.440(3) . ?
O5 C28 1.319(2) . ?
O6 C27 1.391(2) . ?
O6 C29 1.441(2) . ?
N1 C3 1.472(3) . ?
N1 C6 1.283(3) . ?
N2 C4 1.473(3) . ?
N2 C14 1.280(3) . ?
N3 C5 1.470(3) . ?
N3 C22 1.281(3) . ?
N4 C32 1.137(3) . ?
C1 H1a 0.9800 . ?
C1 H1b 0.9800 . ?
C1 H1c 0.9800 . ?
C1 C2 1.536(3) . ?
C2 C3 1.527(3) . ?
C2 C4 1.543(3) . ?
C2 C5 1.537(3) . ?
C3 H3a 0.9900 . ?
C3 H3b 0.9900 . ?
C4 H4a 0.9900 . ?
C4 H4b 0.9900 . ?
C5 H5a 0.9900 . ?
C5 H5b 0.9900 . ?
C6 H6 0.9500 . ?
C6 C7 1.448(3) . ?
C7 C8 1.409(3) . ?
C7 C12 1.409(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.373(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.401(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.378(3) . ?
C11 C12 1.407(3) . ?
C13 H13a 0.9800 . ?
C13 H13b 0.9800 . ?
C13 H13c 0.9800 . ?
C14 H14 0.9500 . ?
C14 C15 1.452(3) . ?
C15 C16 1.406(3) . ?
C15 C20 1.404(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.367(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.401(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.377(3) . ?
C19 C20 1.414(3) . ?
C21 H21a 0.9800 . ?
C21 H21b 0.9800 . ?
C21 H21c 0.9800 . ?
C22 H22 0.9500 . ?
C22 C23 1.450(3) . ?
C23 C24 1.411(3) . ?
C23 C28 1.417(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.370(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.401(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.380(3) . ?
C27 C28 1.406(3) . ?
C29 H29a 0.9800 . ?
C29 H29b 0.9800 . ?
C29 H29c 0.9800 . ?
C32 C33 1.453(3) . ?
C33 H33a 0.9800 . ?
C33 H33b 0.9800 . ?
C33 H33c 0.9800 . ?
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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
La1 O1 C12 C7 154.38(14) . . . . ?
La1 O1 C12 C11 -26.49(15) . . . . ?
La1 O2 C11 C10 -160.86(13) . . . . ?
La1 O2 C11 C12 18.71(12) . . . . ?
La1 O3 C20 C15 146.31(15) . . . . ?
La1 O3 C20 C19 -35.04(15) . . . . ?
La1 O4 C19 C18 -153.52(14) . . . . ?
La1 O4 C19 C20 25.76(12) . . . . ?
La1 O5 C28 C23 155.68(14) . . . . ?
La1 O5 C28 C27 -23.24(15) . . . . ?
La1 O6 C27 C26 -171.45(16) . . . . ?
La1 O6 C27 C28 6.50(13) . . . . ?
La1 O7 S1 O8 166.2(3) . . . . ?
La1 O7 S1 O9 29.2(4) . . . . ?
La1 O7 S1 C30 -82.6(3) . . . . ?
La1 O10 S2 O11 -72.3(3) . . . . ?
La1 O10 S2 O12 65.2(3) . . . . ?
La1 O10 S2 C31 176.2(2) . . . . ?
La1 C12 O1 Co1 -143.65(15) . . . . ?
La1 C12 C7 C6 31.4(3) . . . . ?
La1 C12 C7 C8 -147.8(3) . . . . ?
La1 C12 C11 O2 -13.64(10) . . . . ?
La1 C12 C11 C10 165.94(11) . . . . ?
Co1 O1 C12 C7 10.73(17) . . . . ?
Co1 O1 C12 C11 -170.14(16) . . . . ?
Co1 O3 C20 C15 -1.63(19) . . . . ?
Co1 O3 C20 C19 177.02(17) . . . . ?
Co1 O5 C28 C23 33.34(16) . . . . ?
Co1 O5 C28 C27 -145.58(15) . . . . ?
Co1 N1 C3 C2 31.10(14) . . . . ?
Co1 N1 C6 C7 4.8(2) . . . . ?
Co1 N2 C4 C2 32.53(15) . . . . ?
Co1 N2 C14 C15 10.0(2) . . . . ?
Co1 N3 C5 C2 27.65(15) . . . . ?
Co1 N3 C22 C23 13.7(2) . . . . ?
O1 C12 C7 C6 -2.6(2) . . . . ?
O1 C12 C7 C8 178.23(19) . . . . ?
O1 C12 C11 O2 1.72(19) . . . . ?
O1 C12 C11 C10 -178.70(17) . . . . ?
O2 C11 C10 C9 179.74(19) . . . . ?
O2 C11 C12 C7 -179.10(16) . . . . ?
O3 C20 C15 C14 2.0(2) . . . . ?
O3 C20 C15 C16 -179.9(2) . . . . ?
O3 C20 C19 O4 -0.59(19) . . . . ?
O3 C20 C19 C18 178.72(18) . . . . ?
O4 C19 C18 C17 -179.5(2) . . . . ?
O4 C19 C20 C15 178.13(16) . . . . ?
O5 C28 C23 C22 -16.8(2) . . . . ?
O5 C28 C23 C24 171.7(2) . . . . ?
O5 C28 C27 O6 9.7(2) . . . . ?
O5 C28 C27 C26 -172.28(19) . . . . ?
O6 C27 C26 C25 175.1(2) . . . . ?
O6 C27 C28 C23 -169.26(16) . . . . ?
N1 C3 C2 C1 161.79(19) . . . . ?
N1 C3 C2 C4 43.50(19) . . . . ?
N1 C3 C2 C5 -81.03(19) . . . . ?
N1 C6 C7 C8 173.7(2) . . . . ?
N1 C6 C7 C12 -5.4(3) . . . . ?
N2 C4 C2 C1 160.2(2) . . . . ?
N2 C4 C2 C3 -82.1(2) . . . . ?
N2 C4 C2 C5 42.6(2) . . . . ?
N2 C14 C15 C16 175.3(2) . . . . ?
N2 C14 C15 C20 -6.6(3) . . . . ?
N3 C5 C2 C1 161.97(19) . . . . ?
N3 C5 C2 C3 44.7(2) . . . . ?
N3 C5 C2 C4 -79.79(19) . . . . ?
N3 C22 C23 C24 162.8(2) . . . . ?
N3 C22 C23 C28 -8.9(3) . . . . ?
C6 C7 C8 C9 -178.51(19) . . . . ?
C6 C7 C12 C11 178.24(19) . . . . ?
C7 C8 C9 C10 0.0(2) . . . . ?
C7 C12 C11 C10 0.5(2) . . . . ?
C8 C9 C10 C11 -0.4(2) . . . . ?
C9 C10 C11 C12 0.2(2) . . . . ?
C14 C15 C16 C17 179.1(2) . . . . ?
C14 C15 C20 C19 -176.67(19) . . . . ?
C15 C16 C17 C18 -2.2(3) . . . . ?
C15 C20 C19 C18 -2.6(2) . . . . ?
C16 C17 C18 C19 1.1(3) . . . . ?
C17 C18 C19 C20 1.3(3) . . . . ?
C22 C23 C24 C25 -167.7(2) . . . . ?
C22 C23 C28 C27 162.1(2) . . . . ?
C23 C24 C25 C26 1.9(3) . . . . ?
C23 C28 C27 C26 8.7(2) . . . . ?
C24 C25 C26 C27 -2.9(3) . . . . ?
C25 C26 C27 C28 -2.6(3) . . . . ?
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
-2.3589 7.0421 7.0089 -0.2104 -0.8834 -0.4187
1.7213 7.9748 -3.6797 0.1538 -0.9180 0.3656
5.9540 5.1392 -6.3338 0.6147 -0.5637 0.5517
6.0896 -2.0327 9.0933 0.7824 0.1755 -0.5975
-5.9035 2.0187 -9.4226 -0.7642 -0.1715 0.6217
-5.9479 2.0363 10.4622 -0.5825 -0.3152 -0.7493
1.8836 -6.4595 -8.7926 0.1388 0.8272 0.5445
0.4748 -7.1586 7.3996 0.1309 0.7947 -0.5927
1.2997 0.2529 -14.2557 0.0141 0.0715 0.9973
-1.9251 -6.4661 -8.3939 -0.2920 0.8254 0.4832
-2.9068 -6.3278 8.3926 -0.2464 0.6895 -0.6811
-5.4549 -3.5433 -8.9025 -0.7026 0.4832 0.5224
-7.2958 -1.6462 8.0710 -0.7550 0.1379 -0.6410
-8.5084 -1.4379 -1.4814 -0.9834 0.1813 0.0093
7.7438 -3.1274 -4.7400 0.8423 0.4035 0.3575
-1.9766 8.0231 -2.5746 -0.2579 -0.9313 0.2572
1.4345 6.6182 8.3604 0.2356 -0.8431 -0.4834
5.5202 4.3751 7.7074 0.6979 -0.5732 -0.4294
7.7157 2.7987 -5.5072 0.8259 -0.2926 0.4820
8.0309 2.6313 2.7410 0.9395 -0.3316 -0.0859
5.0998 -3.0773 -10.8560 0.4830 0.4413 0.7563
6.5290 -5.4597 -2.7065 0.7251 0.6652 0.1783
0.1990 -7.2007 -7.3852 -0.0394 0.9050 0.4236
