#------------------------------------------------------------------------------
#$Date: 2024-07-05 19:34:55 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293087 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/56/7715618.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_7715618
loop_
_publ_author_name
'Inage, Kota'
'Wang, Mengfei'
'Hasegawa, Yasuchika'
'Kitagawa, Yuichi'
_publ_section_title
;
 Effective photosensitized emission of a Tb(III) complex using a
 β-diketonate photosensitizer and an oxygen barrier system in a
 thermally populated triplet state.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8555
_journal_page_last               8562
_journal_paper_doi               10.1039/d4dt00286e
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C51 H33 F18 Gd O8 P2'
_chemical_formula_sum            'C51 H33 F18 Gd O8 P2'
_chemical_formula_weight         1334.96
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-11-09
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-01-09 deposited with the CCDC.	2024-03-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.800(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.0506(4)
_cell_length_b                   15.4096(3)
_cell_length_c                   20.5780(5)
_cell_measurement_reflns_used    19820
_cell_measurement_temperature    123.15
_cell_measurement_theta_max      30.3850
_cell_measurement_theta_min      1.4970
_cell_volume                     5394.8(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (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  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      123.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.794
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -84.00 -27.00   0.50   11.73    --    5.00  46.00 -90.00  114
  2  ω     43.00  68.00   0.50   11.73    --    5.00  46.00 -90.00   50
  3  ω    -82.00  75.00   0.50   11.73    --   -6.40   0.00 150.00  314
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0137108000
_diffrn_orient_matrix_UB_12      -0.0373680000
_diffrn_orient_matrix_UB_13      0.0159169000
_diffrn_orient_matrix_UB_21      -0.0030503000
_diffrn_orient_matrix_UB_22      -0.0225709000
_diffrn_orient_matrix_UB_23      -0.0301692000
_diffrn_orient_matrix_UB_31      0.0392083000
_diffrn_orient_matrix_UB_32      -0.0146272000
_diffrn_orient_matrix_UB_33      0.0056219000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.794
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            41936
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.794
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.717
_diffrn_reflns_theta_min         1.503
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Mo) X-ray DW Source'
_exptl_absorpt_coefficient_mu    1.402
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_description       block
_exptl_crystal_F_000             2636
_exptl_crystal_size_max          0.223
_exptl_crystal_size_mid          0.165
_exptl_crystal_size_min          0.087
_refine_diff_density_max         2.302
_refine_diff_density_min         -0.903
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         13320
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0323
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0354P)²+6.3428P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0759
_refine_ls_wR_factor_ref         0.0785
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11545
_reflns_number_total             13320
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00286e2.cif
_cod_data_source_block           ing_231103_gd-hfa-tppo
_cod_depositor_comments
'Adding full bibliography for 7715615--7715618.cif.'
_cod_database_code               7715618
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H O F P Gd'
_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 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00Q(H00Q), C00Y(H00Y), C00Z(H00Z), C012(H012), C015(H015), C016(H016),
 C017(H017), C019(H019), C01A(H01A), C01C(H01C), C01D(H01D), C01E(H01E),
 C01F(H01F), C01G(H01G), C01J(H01J), C01K(H01K), C01L(H01L), C01M(H01M),
 C01O(H01O), C01P(H01P), C01Q(H01Q), C01R(H01R), C01S(H01S), C01U(H01U),
 C01V(H01V), C01X(H01X), C01Y(H01Y), C01Z(H01Z), C020(H020), C021(H021),
 C023(H023), C024(H024), C025(H025)
;
_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 1.566
_oxdiff_exptl_absorpt_empirical_full_min 0.542
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
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd01 Gd 0.23370(2) 0.22710(2) 0.51122(2) 0.01710(4) Uani 1 1 d . . . . .
P002 P 0.17570(3) 0.42739(4) 0.59315(3) 0.01859(12) Uani 1 1 d . . . . .
P003 P 0.36228(3) 0.12220(4) 0.39767(3) 0.01939(12) Uani 1 1 d . . . . .
O004 O 0.12341(10) 0.22329(11) 0.43527(9) 0.0257(4) Uani 1 1 d . . . . .
O005 O 0.29831(10) 0.16363(12) 0.60419(9) 0.0272(4) Uani 1 1 d . . . . .
O006 O 0.25857(10) 0.32092(11) 0.42118(8) 0.0241(4) Uani 1 1 d . . . . .
O007 O 0.33036(10) 0.16113(11) 0.45697(9) 0.0249(4) Uani 1 1 d . . . . .
O008 O 0.34777(10) 0.31520(11) 0.54559(9) 0.0248(4) Uani 1 1 d . . . . .
O009 O 0.13132(10) 0.19542(11) 0.58270(9) 0.0270(4) Uani 1 1 d . . . . .
O00A O 0.19685(10) 0.07706(11) 0.49826(9) 0.0277(4) Uani 1 1 d . . . . .
O00B O 0.18801(10) 0.35872(11) 0.54368(9) 0.0245(4) Uani 1 1 d . . . . .
F00C F 0.01186(11) 0.14404(13) 0.36050(11) 0.0551(5) Uani 1 1 d . . . . .
F00D F 0.42383(11) 0.46135(12) 0.58794(14) 0.0647(7) Uani 1 1 d . . . . .
F00E F -0.03233(12) 0.26845(17) 0.38093(15) 0.0769(8) Uani 1 1 d . . . . .
F00F F 0.28381(15) 0.47818(12) 0.36464(10) 0.0594(6) Uani 1 1 d . . . . .
F00G F 0.09464(14) -0.11495(13) 0.51471(14) 0.0714(7) Uani 1 1 d . . . . .
F00H F -0.00571(14) 0.07629(15) 0.66335(13) 0.0691(7) Uani 1 1 d . . . . .
F00I F 0.33120(15) 0.37666(14) 0.31179(13) 0.0728(8) Uani 1 1 d . . . . .
F00J F 0.50464(15) 0.38028(16) 0.54417(14) 0.0811(9) Uani 1 1 d . . . . .
F00K F 0.01379(14) 0.2410(2) 0.28849(12) 0.0797(8) Uani 1 1 d . . . . .
F00L F 0.36864(19) 0.02876(15) 0.66553(14) 0.0868(9) Uani 1 1 d . . . . .
F00M F 0.32868(17) 0.10970(19) 0.73625(13) 0.0893(10) Uani 1 1 d . . . . .
F00N F 0.22358(16) 0.4359(2) 0.27821(13) 0.0963(11) Uani 1 1 d . . . . .
C00O C 0.20579(13) 0.53080(15) 0.56375(12) 0.0203(5) Uani 1 1 d . . . . .
F00P F 0.21704(15) -0.10347(14) 0.52991(18) 0.0918(10) Uani 1 1 d . . . . .
C00Q C 0.25793(14) 0.53156(16) 0.51463(13) 0.0255(5) Uani 1 1 d . . . . .
H00Q H 0.276396 0.478572 0.497652 0.031 Uiso 1 1 calc R U . . .
F00R F -0.01430(17) 0.20750(17) 0.63326(17) 0.0956(11) Uani 1 1 d . . . . .
F00S F 0.44921(14) 0.1074(2) 0.71664(15) 0.0972(11) Uani 1 1 d . . . . .
C00T C 0.07366(13) 0.43232(15) 0.60890(12) 0.0203(5) Uani 1 1 d . . . . .
C00U C 0.23108(14) 0.40802(16) 0.66916(12) 0.0237(5) Uani 1 1 d . . . . .
C00V C 0.10502(15) 0.25639(17) 0.38154(13) 0.0260(5) Uani 1 1 d . . . . .
F00W F 0.07590(18) 0.1659(2) 0.70382(12) 0.0960(10) Uani 1 1 d . . . . .
F00X F 0.50565(16) 0.38835(19) 0.64558(15) 0.0979(11) Uani 1 1 d . . . . .
C00Y C 0.37943(16) -0.04920(17) 0.35816(14) 0.0306(6) Uani 1 1 d . . . . .
H00Y H 0.369982 -0.028718 0.314810 0.037 Uiso 1 1 calc R U . . .
C00Z C 0.14736(15) 0.31508(18) 0.34615(13) 0.0294(5) Uani 1 1 d . . . . .
H00Z H 0.125586 0.336365 0.305541 0.035 Uiso 1 1 calc R U . . .
C010 C 0.37988(13) 0.00845(15) 0.40990(12) 0.0221(5) Uani 1 1 d . . . . .
C011 C 0.22161(14) 0.34273(15) 0.37011(12) 0.0235(5) Uani 1 1 d . . . . .
C012 C 0.22022(15) 0.32894(18) 0.70029(13) 0.0280(5) Uani 1 1 d . . . . .
H012 H 0.183269 0.288096 0.682045 0.034 Uiso 1 1 calc R U . . .
C013 C 0.35948(15) 0.17710(18) 0.63915(13) 0.0280(5) Uani 1 1 d . . . . .
F014 F 0.1635(3) -0.07236(16) 0.43872(14) 0.1174(14) Uani 1 1 d . . . . .
C015 C 0.25623(16) 0.68752(17) 0.51514(15) 0.0322(6) Uani 1 1 d . . . . .
H015 H 0.273450 0.741191 0.498375 0.039 Uiso 1 1 calc R U . . .
C016 C 0.46553(16) 0.25828(18) 0.40538(14) 0.0297(6) Uani 1 1 d . . . . .
H016 H 0.427541 0.285421 0.430342 0.036 Uiso 1 1 calc R U . . .
C017 C 0.28284(16) 0.61038(18) 0.49057(15) 0.0322(6) Uani 1 1 d . . . . .
H017 H 0.318440 0.611203 0.456966 0.039 Uiso 1 1 calc R U . . .
C018 C 0.29644(14) 0.13203(16) 0.32625(13) 0.0248(5) Uani 1 1 d . . . . .
C019 C 0.41087(16) 0.2462(2) 0.63792(14) 0.0322(6) Uani 1 1 d . . . . .
H019 H 0.454186 0.249754 0.669315 0.039 Uiso 1 1 calc R U . . .
C01A C 0.31575(16) 0.17851(18) 0.27198(14) 0.0310(6) Uani 1 1 d . . . . .
H01A H 0.365858 0.205289 0.271148 0.037 Uiso 1 1 calc R U . . .
C01B C 0.39950(14) 0.31111(16) 0.59069(13) 0.0248(5) Uani 1 1 d . . . . .
C01C C 0.39287(16) -0.02195(19) 0.47317(14) 0.0324(6) Uani 1 1 d . . . . .
H01C H 0.392847 0.017102 0.508892 0.039 Uiso 1 1 calc R U . . .
C01D C 0.22262(15) 0.09275(18) 0.32665(14) 0.0306(6) Uani 1 1 d . . . . .
H01D H 0.208766 0.061258 0.363889 0.037 Uiso 1 1 calc R U . . .
C01E C 0.17928(15) 0.60863(16) 0.58847(13) 0.0251(5) Uani 1 1 d . . . . .
H01E H 0.143768 0.608165 0.622142 0.030 Uiso 1 1 calc R U . . .
C01F C 0.20450(16) 0.68673(16) 0.56415(14) 0.0298(6) Uani 1 1 d . . . . .
H01F H 0.186295 0.739849 0.581105 0.036 Uiso 1 1 calc R U . . .
C01G C 0.04787(15) 0.4624(2) 0.66664(14) 0.0332(6) Uani 1 1 d . . . . .
H01G H 0.084690 0.481017 0.700443 0.040 Uiso 1 1 calc R U . . .
C01H C 0.14912(15) 0.02820(16) 0.52303(14) 0.0275(5) Uani 1 1 d . . . . .
C01I C 0.45243(13) 0.17502(16) 0.38119(12) 0.0221(5) Uani 1 1 d . . . . .
C01J C 0.26348(16) 0.3102(2) 0.75784(14) 0.0364(7) Uani 1 1 d . . . . .
H01J H 0.256189 0.256348 0.779071 0.044 Uiso 1 1 calc R U . . .
C01K C 0.16960(17) 0.0996(2) 0.27298(16) 0.0390(7) Uani 1 1 d . . . . .
H01K H 0.119778 0.071980 0.273054 0.047 Uiso 1 1 calc R U . . .
C01L C 0.39277(19) -0.13683(18) 0.36973(17) 0.0408(7) Uani 1 1 d . . . . .
H01L H 0.392638 -0.176403 0.334324 0.049 Uiso 1 1 calc R U . . .
C01M C 0.18929(18) 0.1464(2) 0.21958(16) 0.0413(7) Uani 1 1 d . . . . .
H01M H 0.152650 0.151445 0.182944 0.050 Uiso 1 1 calc R U . . .
C01N C 0.26517(17) 0.40841(18) 0.32970(14) 0.0321(6) Uani 1 1 d . . . . .
C01O C 0.09637(16) 0.04738(18) 0.56924(15) 0.0330(6) Uani 1 1 d . . . . .
H01O H 0.062362 0.003269 0.583170 0.040 Uiso 1 1 calc R U . . .
C01P C 0.58908(18) 0.2620(2) 0.35687(16) 0.0387(7) Uani 1 1 d . . . . .
H01P H 0.635857 0.292149 0.348166 0.046 Uiso 1 1 calc R U . . .
C01Q C 0.28581(18) 0.4664(2) 0.69596(15) 0.0386(7) Uani 1 1 d . . . . .
H01Q H 0.294088 0.520124 0.674781 0.046 Uiso 1 1 calc R U . . .
C01R C 0.53406(17) 0.3016(2) 0.39302(16) 0.0373(7) Uani 1 1 d . . . . .
H01R H 0.543158 0.358583 0.409455 0.045 Uiso 1 1 calc R U . . .
C01S C 0.01954(16) 0.4039(2) 0.56016(14) 0.0349(6) Uani 1 1 d . . . . .
H01S H 0.037006 0.382565 0.520297 0.042 Uiso 1 1 calc R U . . .
C01T C 0.45842(16) 0.38652(19) 0.59213(15) 0.0342(6) Uani 1 1 d . . . . .
C01U C 0.40617(17) -0.16624(19) 0.43253(18) 0.0420(8) Uani 1 1 d . . . . .
H01U H 0.415721 -0.226191 0.440387 0.050 Uiso 1 1 calc R U . . .
C01V C 0.26157(19) 0.1859(2) 0.21868(15) 0.0404(7) Uani 1 1 d . . . . .
H01V H 0.274488 0.218280 0.181596 0.048 Uiso 1 1 calc R U . . .
C01W C 0.09235(15) 0.12992(18) 0.59552(14) 0.0288(5) Uani 1 1 d . . . . .
C01X C 0.40586(18) -0.1097(2) 0.48384(17) 0.0407(7) Uani 1 1 d . . . . .
H01X H 0.414618 -0.130823 0.527092 0.049 Uiso 1 1 calc R U . . .
C01Y C 0.50858(16) 0.13501(19) 0.34546(14) 0.0325(6) Uani 1 1 d . . . . .
H01Y H 0.500154 0.077692 0.329493 0.039 Uiso 1 1 calc R U . . .
C01Z C -0.08536(16) 0.4378(2) 0.62722(16) 0.0389(7) Uani 1 1 d . . . . .
H01Z H -0.139992 0.440106 0.633628 0.047 Uiso 1 1 calc R U . . .
C020 C 0.31699(17) 0.3692(2) 0.78449(15) 0.0430(8) Uani 1 1 d . . . . .
H020 H 0.345995 0.356214 0.824318 0.052 Uiso 1 1 calc R U . . .
C021 C -0.03182(17) 0.4655(2) 0.67540(16) 0.0434(7) Uani 1 1 d . . . . .
H021 H -0.049574 0.486914 0.715146 0.052 Uiso 1 1 calc R U . . .
C022 C 0.02380(18) 0.2277(2) 0.35253(17) 0.0425(7) Uani 1 1 d . . . . .
C023 C 0.57682(17) 0.1790(2) 0.33321(16) 0.0399(7) Uani 1 1 d . . . . .
H023 H 0.615186 0.152042 0.308524 0.048 Uiso 1 1 calc R U . . .
C024 C 0.3286(2) 0.4465(3) 0.75379(18) 0.0522(9) Uani 1 1 d . . . . .
H024 H 0.366057 0.486696 0.772147 0.063 Uiso 1 1 calc R U . . .
C025 C -0.06007(16) 0.4069(2) 0.56986(16) 0.0416(7) Uani 1 1 d . . . . .
H025 H -0.097209 0.387430 0.536585 0.050 Uiso 1 1 calc R U . . .
C026 C 0.1541(2) -0.06598(19) 0.50003(19) 0.0468(8) Uani 1 1 d . . . . .
C027 C 0.37688(18) 0.1062(2) 0.69034(16) 0.0426(7) Uani 1 1 d . . . . .
C028 C 0.0356(2) 0.1451(2) 0.64906(19) 0.0476(8) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
22 -8 3 0.0883
-23 6 -3 0.1117
6 21 -5 0.0867
3 -4 -28 0.0252
-6 -21 5 0.0163
24 -1 -7 0.0918
-8 -12 22 0.0018
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
O004 Gd01 O006 71.31(6) . . ?
O004 Gd01 O008 142.15(6) . . ?
O004 Gd01 O009 79.72(6) . . ?
O004 Gd01 O00A 73.29(6) . . ?
O005 Gd01 O004 146.60(6) . . ?
O005 Gd01 O006 140.96(6) . . ?
O005 Gd01 O008 71.01(6) . . ?
O005 Gd01 O009 74.84(6) . . ?
O005 Gd01 O00A 78.22(6) . . ?
O006 Gd01 O008 73.22(6) . . ?
O007 Gd01 O004 103.49(6) . . ?
O007 Gd01 O005 84.19(6) . . ?
O007 Gd01 O006 73.88(6) . . ?
O007 Gd01 O008 78.61(6) . . ?
O007 Gd01 O009 141.54(6) . . ?
O007 Gd01 O00A 73.17(6) . . ?
O009 Gd01 O006 139.77(6) . . ?
O009 Gd01 O008 122.20(6) . . ?
O00A Gd01 O006 123.31(6) . . ?
O00A Gd01 O008 139.88(6) . . ?
O00A Gd01 O009 71.22(6) . . ?
O00B Gd01 O004 86.77(6) . . ?
O00B Gd01 O005 106.31(6) . . ?
O00B Gd01 O006 76.90(6) . . ?
O00B Gd01 O007 143.71(6) . . ?
O00B Gd01 O008 72.68(6) . . ?
O00B Gd01 O009 74.13(6) . . ?
O00B Gd01 O00A 142.43(6) . . ?
O00B P002 C00O 110.11(11) . . ?
O00B P002 C00T 109.59(11) . . ?
O00B P002 C00U 112.72(11) . . ?
C00O P002 C00T 109.06(11) . . ?
C00O P002 C00U 107.21(12) . . ?
C00T P002 C00U 108.05(11) . . ?
O007 P003 C010 110.15(11) . . ?
O007 P003 C018 113.12(11) . . ?
O007 P003 C01I 109.61(11) . . ?
C010 P003 C018 106.68(12) . . ?
C01I P003 C010 109.45(11) . . ?
C01I P003 C018 107.72(12) . . ?
C00V O004 Gd01 136.28(17) . . ?
C013 O005 Gd01 136.80(17) . . ?
C011 O006 Gd01 135.34(16) . . ?
P003 O007 Gd01 152.81(11) . . ?
C01B O008 Gd01 134.72(17) . . ?
C01W O009 Gd01 135.43(17) . . ?
C01H O00A Gd01 135.25(17) . . ?
P002 O00B Gd01 153.30(11) . . ?
C00Q C00O P002 117.68(18) . . ?
C00Q C00O C01E 119.9(2) . . ?
C01E C00O P002 122.44(19) . . ?
C00O C00Q H00Q 120.3 . . ?
C017 C00Q C00O 119.5(2) . . ?
C017 C00Q H00Q 120.3 . . ?
C01G C00T P002 122.72(19) . . ?
C01G C00T C01S 119.7(2) . . ?
C01S C00T P002 117.58(19) . . ?
C012 C00U P002 117.8(2) . . ?
C01Q C00U P002 122.7(2) . . ?
C01Q C00U C012 119.4(2) . . ?
O004 C00V C00Z 128.7(2) . . ?
O004 C00V C022 113.4(2) . . ?
C00Z C00V C022 118.0(2) . . ?
C010 C00Y H00Y 120.0 . . ?
C010 C00Y C01L 120.0(3) . . ?
C01L C00Y H00Y 120.0 . . ?
C00V C00Z H00Z 119.9 . . ?
C00V C00Z C011 120.2(2) . . ?
C011 C00Z H00Z 119.9 . . ?
C00Y C010 P003 121.8(2) . . ?
C00Y C010 C01C 119.8(2) . . ?
C01C C010 P003 118.5(2) . . ?
O006 C011 C00Z 128.1(2) . . ?
O006 C011 C01N 113.8(2) . . ?
C00Z C011 C01N 118.1(2) . . ?
C00U C012 H012 120.1 . . ?
C01J C012 C00U 119.7(3) . . ?
C01J C012 H012 120.1 . . ?
O005 C013 C019 128.8(3) . . ?
O005 C013 C027 113.2(2) . . ?
C019 C013 C027 117.9(2) . . ?
C017 C015 H015 120.0 . . ?
C017 C015 C01F 120.0(2) . . ?
C01F C015 H015 120.0 . . ?
C01I C016 H016 120.1 . . ?
C01R C016 H016 120.1 . . ?
C01R C016 C01I 119.8(3) . . ?
C00Q C017 H017 119.8 . . ?
C015 C017 C00Q 120.5(2) . . ?
C015 C017 H017 119.8 . . ?
C01A C018 P003 122.3(2) . . ?
C01A C018 C01D 119.4(2) . . ?
C01D C018 P003 118.2(2) . . ?
C013 C019 H019 119.8 . . ?
C013 C019 C01B 120.4(2) . . ?
C01B C019 H019 119.8 . . ?
C018 C01A H01A 120.1 . . ?
C018 C01A C01V 119.8(3) . . ?
C01V C01A H01A 120.1 . . ?
O008 C01B C019 128.0(2) . . ?
O008 C01B C01T 114.1(2) . . ?
C019 C01B C01T 117.9(2) . . ?
C010 C01C H01C 120.3 . . ?
C01X C01C C010 119.5(3) . . ?
C01X C01C H01C 120.3 . . ?
C018 C01D H01D 119.9 . . ?
C01K C01D C018 120.2(3) . . ?
C01K C01D H01D 119.9 . . ?
C00O C01E H01E 119.9 . . ?
C01F C01E C00O 120.1(2) . . ?
C01F C01E H01E 119.9 . . ?
C015 C01F H01F 120.0 . . ?
C01E C01F C015 120.0(2) . . ?
C01E C01F H01F 120.0 . . ?
C00T C01G H01G 120.1 . . ?
C00T C01G C021 119.8(3) . . ?
C021 C01G H01G 120.1 . . ?
O00A C01H C01O 128.7(2) . . ?
O00A C01H C026 113.4(2) . . ?
C01O C01H C026 117.8(2) . . ?
C016 C01I P003 118.13(19) . . ?
C016 C01I C01Y 120.0(2) . . ?
C01Y C01I P003 121.9(2) . . ?
C012 C01J H01J 119.8 . . ?
C020 C01J C012 120.4(3) . . ?
C020 C01J H01J 119.8 . . ?
C01D C01K H01K 120.1 . . ?
C01M C01K C01D 119.8(3) . . ?
C01M C01K H01K 120.1 . . ?
C00Y C01L H01L 120.1 . . ?
C01U C01L C00Y 119.8(3) . . ?
C01U C01L H01L 120.1 . . ?
C01K C01M H01M 119.7 . . ?
C01K C01M C01V 120.6(3) . . ?
C01V C01M H01M 119.7 . . ?
F00F C01N C011 110.5(2) . . ?
F00I C01N F00F 106.2(3) . . ?
F00I C01N F00N 109.0(3) . . ?
F00I C01N C011 111.4(2) . . ?
F00N C01N F00F 106.0(3) . . ?
F00N C01N C011 113.4(2) . . ?
C01H C01O H01O 119.5 . . ?
C01H C01O C01W 121.0(2) . . ?
C01W C01O H01O 119.5 . . ?
C01R C01P H01P 119.7 . . ?
C01R C01P C023 120.5(3) . . ?
C023 C01P H01P 119.7 . . ?
C00U C01Q H01Q 120.0 . . ?
C00U C01Q C024 120.0(3) . . ?
C024 C01Q H01Q 120.0 . . ?
C016 C01R H01R 120.0 . . ?
C01P C01R C016 120.0(3) . . ?
C01P C01R H01R 120.0 . . ?
C00T C01S H01S 120.1 . . ?
C025 C01S C00T 119.8(3) . . ?
C025 C01S H01S 120.1 . . ?
F00D C01T F00J 108.1(3) . . ?
F00D C01T F00X 106.6(3) . . ?
F00D C01T C01B 112.2(2) . . ?
F00J C01T F00X 105.4(3) . . ?
F00J C01T C01B 110.9(2) . . ?
F00X C01T C01B 113.2(3) . . ?
C01L C01U H01U 119.8 . . ?
C01X C01U C01L 120.4(3) . . ?
C01X C01U H01U 119.8 . . ?
C01A C01V H01V 119.9 . . ?
C01M C01V C01A 120.1(3) . . ?
C01M C01V H01V 119.9 . . ?
O009 C01W C01O 128.3(2) . . ?
O009 C01W C028 113.6(2) . . ?
C01O C01W C028 118.1(2) . . ?
C01C C01X H01X 119.8 . . ?
C01U C01X C01C 120.5(3) . . ?
C01U C01X H01X 119.8 . . ?
C01I C01Y H01Y 120.1 . . ?
C023 C01Y C01I 119.7(3) . . ?
C023 C01Y H01Y 120.1 . . ?
C021 C01Z H01Z 120.0 . . ?
C025 C01Z H01Z 120.0 . . ?
C025 C01Z C021 119.9(3) . . ?
C01J C020 H020 119.9 . . ?
C024 C020 C01J 120.2(3) . . ?
C024 C020 H020 119.9 . . ?
C01G C021 H021 119.7 . . ?
C01Z C021 C01G 120.5(3) . . ?
C01Z C021 H021 119.7 . . ?
F00C C022 F00K 105.3(3) . . ?
F00C C022 C00V 112.1(2) . . ?
F00E C022 F00C 106.8(3) . . ?
F00E C022 F00K 108.4(3) . . ?
F00E C022 C00V 110.7(3) . . ?
F00K C022 C00V 113.1(3) . . ?
C01P C023 C01Y 120.0(3) . . ?
C01P C023 H023 120.0 . . ?
C01Y C023 H023 120.0 . . ?
C01Q C024 H024 119.9 . . ?
C020 C024 C01Q 120.3(3) . . ?
C020 C024 H024 119.9 . . ?
C01S C025 H025 119.9 . . ?
C01Z C025 C01S 120.2(3) . . ?
C01Z C025 H025 119.9 . . ?
F00G C026 F00P 104.8(3) . . ?
F00G C026 C01H 114.5(3) . . ?
F00P C026 C01H 109.1(3) . . ?
F014 C026 F00G 109.2(3) . . ?
F014 C026 F00P 105.7(3) . . ?
F014 C026 C01H 112.9(3) . . ?
F00L C027 F00S 104.4(3) . . ?
F00L C027 C013 111.9(3) . . ?
F00M C027 F00L 105.5(3) . . ?
F00M C027 F00S 108.8(3) . . ?
F00M C027 C013 111.6(3) . . ?
F00S C027 C013 113.9(3) . . ?
F00H C028 F00W 105.1(3) . . ?
F00H C028 C01W 114.2(3) . . ?
F00R C028 F00H 107.3(3) . . ?
F00R C028 F00W 109.0(3) . . ?
F00R C028 C01W 111.4(3) . . ?
F00W C028 C01W 109.5(3) . . ?
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
Gd01 O004 2.3649(18) . ?
Gd01 O005 2.3559(18) . ?
Gd01 O006 2.4097(17) . ?
Gd01 O007 2.2891(16) . ?
Gd01 O008 2.4380(16) . ?
Gd01 O009 2.4062(17) . ?
Gd01 O00A 2.4062(17) . ?
Gd01 O00B 2.2882(16) . ?
P002 O00B 1.4928(17) . ?
P002 C00O 1.792(2) . ?
P002 C00T 1.792(2) . ?
P002 C00U 1.798(3) . ?
P003 O007 1.4943(18) . ?
P003 C010 1.793(2) . ?
P003 C018 1.796(3) . ?
P003 C01I 1.791(2) . ?
O004 C00V 1.239(3) . ?
O005 C013 1.245(3) . ?
O006 C011 1.236(3) . ?
O008 C01B 1.239(3) . ?
O009 C01W 1.246(3) . ?
O00A C01H 1.243(3) . ?
F00C C022 1.317(4) . ?
F00D C01T 1.295(3) . ?
F00E C022 1.314(4) . ?
F00F C01N 1.321(3) . ?
F00G C026 1.315(4) . ?
F00H C028 1.317(4) . ?
F00I C01N 1.303(4) . ?
F00J C01T 1.307(4) . ?
F00K C022 1.334(4) . ?
F00L C027 1.301(4) . ?
F00M C027 1.294(4) . ?
F00N C01N 1.306(3) . ?
C00O C00Q 1.390(3) . ?
C00O C01E 1.390(3) . ?
F00P C026 1.333(5) . ?
C00Q H00Q 0.9500 . ?
C00Q C017 1.389(4) . ?
F00R C028 1.311(4) . ?
F00S C027 1.314(4) . ?
C00T C01G 1.374(4) . ?
C00T C01S 1.388(4) . ?
C00U C012 1.395(4) . ?
C00U C01Q 1.385(4) . ?
C00V C00Z 1.393(4) . ?
C00V C022 1.536(4) . ?
F00W C028 1.320(5) . ?
F00X C01T 1.320(4) . ?
C00Y H00Y 0.9500 . ?
C00Y C010 1.386(4) . ?
C00Y C01L 1.387(4) . ?
C00Z H00Z 0.9500 . ?
C00Z C011 1.394(4) . ?
C010 C01C 1.388(4) . ?
C011 C01N 1.533(4) . ?
C012 H012 0.9500 . ?
C012 C01J 1.384(4) . ?
C013 C019 1.381(4) . ?
C013 C027 1.533(4) . ?
F014 C026 1.286(4) . ?
C015 H015 0.9500 . ?
C015 C017 1.380(4) . ?
C015 C01F 1.383(4) . ?
C016 H016 0.9500 . ?
C016 C01I 1.389(4) . ?
C016 C01R 1.384(4) . ?
C017 H017 0.9500 . ?
C018 C01A 1.385(4) . ?
C018 C01D 1.397(4) . ?
C019 H019 0.9500 . ?
C019 C01B 1.399(4) . ?
C01A H01A 0.9500 . ?
C01A C01V 1.391(4) . ?
C01B C01T 1.535(4) . ?
C01C H01C 0.9500 . ?
C01C C01X 1.386(4) . ?
C01D H01D 0.9500 . ?
C01D C01K 1.384(4) . ?
C01E H01E 0.9500 . ?
C01E C01F 1.383(4) . ?
C01F H01F 0.9500 . ?
C01G H01G 0.9500 . ?
C01G C021 1.383(4) . ?
C01H C01O 1.384(4) . ?
C01H C026 1.530(4) . ?
C01I C01Y 1.389(4) . ?
C01J H01J 0.9500 . ?
C01J C020 1.376(5) . ?
C01K H01K 0.9500 . ?
C01K C01M 1.374(5) . ?
C01L H01L 0.9500 . ?
C01L C01U 1.374(5) . ?
C01M H01M 0.9500 . ?
C01M C01V 1.376(5) . ?
C01O H01O 0.9500 . ?
C01O C01W 1.386(4) . ?
C01P H01P 0.9500 . ?
C01P C01R 1.378(4) . ?
C01P C023 1.380(5) . ?
C01Q H01Q 0.9500 . ?
C01Q C024 1.388(4) . ?
C01R H01R 0.9500 . ?
C01S H01S 0.9500 . ?
C01S C025 1.386(4) . ?
C01U H01U 0.9500 . ?
C01U C01X 1.369(5) . ?
C01V H01V 0.9500 . ?
C01W C028 1.531(4) . ?
C01X H01X 0.9500 . ?
C01Y H01Y 0.9500 . ?
C01Y C023 1.384(4) . ?
C01Z H01Z 0.9500 . ?
C01Z C021 1.370(5) . ?
C01Z C025 1.369(5) . ?
C020 H020 0.9500 . ?
C020 C024 1.369(5) . ?
C021 H021 0.9500 . ?
C023 H023 0.9500 . ?
C024 H024 0.9500 . ?
C025 H025 0.9500 . ?
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
Gd01 O004 C00V C00Z -2.7(4) . . . . ?
Gd01 O004 C00V C022 178.13(18) . . . . ?
Gd01 O005 C013 C019 7.6(5) . . . . ?
Gd01 O005 C013 C027 -173.39(19) . . . . ?
Gd01 O006 C011 C00Z -1.8(4) . . . . ?
Gd01 O006 C011 C01N 178.23(16) . . . . ?
Gd01 O008 C01B C019 3.7(4) . . . . ?
Gd01 O008 C01B C01T -178.07(16) . . . . ?
Gd01 O009 C01W C01O -0.7(5) . . . . ?
Gd01 O009 C01W C028 177.1(2) . . . . ?
Gd01 O00A C01H C01O 1.5(5) . . . . ?
Gd01 O00A C01H C026 -175.5(2) . . . . ?
P002 C00O C00Q C017 -179.9(2) . . . . ?
P002 C00O C01E C01F 179.8(2) . . . . ?
P002 C00T C01G C021 179.2(2) . . . . ?
P002 C00T C01S C025 -179.6(2) . . . . ?
P002 C00U C012 C01J 178.0(2) . . . . ?
P002 C00U C01Q C024 -177.9(3) . . . . ?
P003 C010 C01C C01X 179.4(2) . . . . ?
P003 C018 C01A C01V -178.3(2) . . . . ?
P003 C018 C01D C01K 179.2(2) . . . . ?
P003 C01I C01Y C023 179.1(2) . . . . ?
O004 C00V C00Z C011 1.3(4) . . . . ?
O004 C00V C022 F00C -42.1(4) . . . . ?
O004 C00V C022 F00E 77.1(3) . . . . ?
O004 C00V C022 F00K -160.9(3) . . . . ?
O005 C013 C019 C01B -3.4(5) . . . . ?
O005 C013 C027 F00L 46.1(4) . . . . ?
O005 C013 C027 F00M -72.0(4) . . . . ?
O005 C013 C027 F00S 164.3(3) . . . . ?
O006 C011 C01N F00F -56.5(3) . . . . ?
O006 C011 C01N F00I 61.3(3) . . . . ?
O006 C011 C01N F00N -175.4(3) . . . . ?
O007 P003 C010 C00Y 154.3(2) . . . . ?
O007 P003 C010 C01C -24.6(2) . . . . ?
O007 P003 C018 C01A 117.6(2) . . . . ?
O007 P003 C018 C01D -60.9(2) . . . . ?
O007 P003 C01I C016 -23.3(2) . . . . ?
O007 P003 C01I C01Y 156.6(2) . . . . ?
O008 C01B C01T F00D 49.6(3) . . . . ?
O008 C01B C01T F00J -71.4(3) . . . . ?
O008 C01B C01T F00X 170.4(3) . . . . ?
O009 C01W C028 F00H -179.7(3) . . . . ?
O009 C01W C028 F00R 58.5(4) . . . . ?
O009 C01W C028 F00W -62.1(4) . . . . ?
O00A C01H C01O C01W -1.3(5) . . . . ?
O00A C01H C026 F00G -166.8(3) . . . . ?
O00A C01H C026 F00P 76.2(4) . . . . ?
O00A C01H C026 F014 -41.0(4) . . . . ?
O00B P002 C00O C00Q -21.2(2) . . . . ?
O00B P002 C00O C01E 159.2(2) . . . . ?
O00B P002 C00T C01G 154.4(2) . . . . ?
O00B P002 C00T C01S -25.4(2) . . . . ?
O00B P002 C00U C012 -55.9(2) . . . . ?
O00B P002 C00U C01Q 121.2(2) . . . . ?
C00O P002 O00B Gd01 130.1(2) . . . . ?
C00O P002 C00T C01G -85.0(2) . . . . ?
C00O P002 C00T C01S 95.2(2) . . . . ?
C00O P002 C00U C012 -177.22(19) . . . . ?
C00O P002 C00U C01Q -0.1(3) . . . . ?
C00O C00Q C017 C015 0.1(4) . . . . ?
C00O C01E C01F C015 0.0(4) . . . . ?
C00Q C00O C01E C01F 0.2(4) . . . . ?
C00T P002 O00B Gd01 -109.9(2) . . . . ?
C00T P002 C00O C00Q -141.48(19) . . . . ?
C00T P002 C00O C01E 38.9(2) . . . . ?
C00T P002 C00U C012 65.4(2) . . . . ?
C00T P002 C00U C01Q -117.5(2) . . . . ?
C00T C01G C021 C01Z 0.7(5) . . . . ?
C00T C01S C025 C01Z 0.1(5) . . . . ?
C00U P002 O00B Gd01 10.5(3) . . . . ?
C00U P002 C00O C00Q 101.8(2) . . . . ?
C00U P002 C00O C01E -77.9(2) . . . . ?
C00U P002 C00T C01G 31.2(3) . . . . ?
C00U P002 C00T C01S -148.5(2) . . . . ?
C00U C012 C01J C020 0.1(4) . . . . ?
C00U C01Q C024 C020 0.1(5) . . . . ?
C00V C00Z C011 O006 0.9(4) . . . . ?
C00V C00Z C011 C01N -179.1(2) . . . . ?
C00Y C010 C01C C01X 0.5(4) . . . . ?
C00Y C01L C01U C01X 0.5(5) . . . . ?
C00Z C00V C022 F00C 138.6(3) . . . . ?
C00Z C00V C022 F00E -102.2(3) . . . . ?
C00Z C00V C022 F00K 19.8(4) . . . . ?
C00Z C011 C01N F00F 123.5(3) . . . . ?
C00Z C011 C01N F00I -118.7(3) . . . . ?
C00Z C011 C01N F00N 4.6(4) . . . . ?
C010 P003 O007 Gd01 -114.6(2) . . . . ?
C010 P003 C018 C01A -121.2(2) . . . . ?
C010 P003 C018 C01D 60.3(2) . . . . ?
C010 P003 C01I C016 -144.2(2) . . . . ?
C010 P003 C01I C01Y 35.7(3) . . . . ?
C010 C00Y C01L C01U 0.2(4) . . . . ?
C010 C01C C01X C01U 0.2(4) . . . . ?
C012 C00U C01Q C024 -0.8(4) . . . . ?
C012 C01J C020 C024 -0.8(5) . . . . ?
C013 C019 C01B O008 -2.1(4) . . . . ?
C013 C019 C01B C01T 179.7(2) . . . . ?
C016 C01I C01Y C023 -1.1(4) . . . . ?
C017 C015 C01F C01E -0.1(4) . . . . ?
C018 P003 O007 Gd01 4.7(3) . . . . ?
C018 P003 C010 C00Y 31.2(2) . . . . ?
C018 P003 C010 C01C -147.7(2) . . . . ?
C018 P003 C01I C016 100.2(2) . . . . ?
C018 P003 C01I C01Y -79.9(2) . . . . ?
C018 C01A C01V C01M -0.7(4) . . . . ?
C018 C01D C01K C01M -1.1(4) . . . . ?
C019 C013 C027 F00L -134.8(3) . . . . ?
C019 C013 C027 F00M 107.2(3) . . . . ?
C019 C013 C027 F00S -16.6(4) . . . . ?
C019 C01B C01T F00D -132.0(3) . . . . ?
C019 C01B C01T F00J 107.1(3) . . . . ?
C019 C01B C01T F00X -11.2(4) . . . . ?
C01A C018 C01D C01K 0.6(4) . . . . ?
C01D C018 C01A C01V 0.2(4) . . . . ?
C01D C01K C01M C01V 0.6(4) . . . . ?
C01E C00O C00Q C017 -0.2(4) . . . . ?
C01F C015 C017 C00Q 0.1(4) . . . . ?
C01G C00T C01S C025 0.6(4) . . . . ?
C01H C01O C01W O009 0.9(5) . . . . ?
C01H C01O C01W C028 -176.8(3) . . . . ?
C01I P003 O007 Gd01 124.9(2) . . . . ?
C01I P003 C010 C00Y -85.1(2) . . . . ?
C01I P003 C010 C01C 96.0(2) . . . . ?
C01I P003 C018 C01A -3.7(2) . . . . ?
C01I P003 C018 C01D 177.76(19) . . . . ?
C01I C016 C01R C01P -0.1(5) . . . . ?
C01I C01Y C023 C01P 0.5(5) . . . . ?
C01J C020 C024 C01Q 0.7(5) . . . . ?
C01K C01M C01V C01A 0.3(4) . . . . ?
C01L C00Y C010 P003 -179.5(2) . . . . ?
C01L C00Y C010 C01C -0.7(4) . . . . ?
C01L C01U C01X C01C -0.7(5) . . . . ?
C01O C01H C026 F00G 15.8(5) . . . . ?
C01O C01H C026 F00P -101.3(3) . . . . ?
C01O C01H C026 F014 141.5(3) . . . . ?
C01O C01W C028 F00H -1.7(5) . . . . ?
C01O C01W C028 F00R -123.5(3) . . . . ?
C01O C01W C028 F00W 115.9(3) . . . . ?
C01Q C00U C012 C01J 0.8(4) . . . . ?
C01R C016 C01I P003 -179.2(2) . . . . ?
C01R C016 C01I C01Y 0.9(4) . . . . ?
C01R C01P C023 C01Y 0.4(5) . . . . ?
C01S C00T C01G C021 -1.0(4) . . . . ?
C021 C01Z C025 C01S -0.4(5) . . . . ?
C022 C00V C00Z C011 -179.5(3) . . . . ?
C023 C01P C01R C016 -0.5(5) . . . . ?
C025 C01Z C021 C01G 0.0(5) . . . . ?
C026 C01H C01O C01W 175.7(3) . . . . ?
C027 C013 C019 C01B 177.6(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
22.1254 -7.7983 3.1336 0.0379 0.0140 0.9992
-22.8466 5.9966 -2.7258 0.0458 0.0166 -0.9988
6.2836 20.7022 -4.7951 -0.9361 -0.3418 -0.0834
2.6255 -3.9139 -28.4735 -0.3430 0.9394 0.0001
-5.6546 -20.8379 4.8633 0.9336 0.3409 0.1104
23.6561 -0.9546 -7.0256 -0.4005 0.1613 0.9020
-7.8309 -12.3880 22.4461 0.9276 -0.3737 0.0004
