#------------------------------------------------------------------------------
#$Date: 2022-09-25 00:50:55 +0300 (Sun, 25 Sep 2022) $
#$Revision: 278150 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/07/7130767.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_7130767
loop_
_publ_author_name
'Rödl, Christian'
'Hierlmeier, Gabriele'
'Wolf, Robert'
_publ_section_title
;
 A homoleptic tris(diphosphacyclobutadiene) tripledecker sandwich complex
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC04601F
_journal_year                    2022
_chemical_formula_moiety         'C30 H54 Co2 P6'
_chemical_formula_sum            'C30 H54 Co2 P6'
_chemical_formula_weight         718.41
_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             2018-09-24
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-08-05 deposited with the CCDC.	2022-09-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.105(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.9927(3)
_cell_length_b                   17.6107(5)
_cell_length_c                   10.2590(3)
_cell_measurement_reflns_used    10634
_cell_measurement_temperature    122.98(14)
_cell_measurement_theta_max      74.2580
_cell_measurement_theta_min      4.9680
_cell_volume                     1715.98(10)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      122.98(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 4.1818
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -50.00  27.00   1.00    4.00    --  -44.08  38.00 150.00   77
  2  ω   -118.00  30.00   1.00    4.00    --  -44.08   0.00 120.00  148
  3  ω    -98.00  -3.00   1.00    4.00    --  -44.08 127.00-103.00   95
  4  ω      3.00  98.00   1.00    4.00    --   44.08-127.00-179.00   95
  5  ω     23.00 109.00   1.00   16.00    --  104.50 -94.00 -30.00   86
  6  ω     33.00 121.00   1.00   16.00    --  104.50-125.00 -90.00   88
  7  ω     36.00  98.00   1.00   16.00    --  104.50 -45.00 -60.00   62
  8  ω     68.00 178.00   1.00   16.00    --  104.50  15.00 -30.00  110
  9  ω     27.00 141.00   1.00   16.00    --  104.50 -15.00   0.00  114
 10  ω     36.00  98.00   1.00   16.00    --  104.50 -45.00  90.00   62
 11  ω     33.00 121.00   1.00   16.00    --  104.50-125.00 120.00   88
 12  ω     82.00 173.00   1.00   16.00    --  104.50  45.00   0.00   91
 13  ω     33.00 121.00   1.00   16.00    --  104.50-125.00 -30.00   88
 14  ω     32.00  91.00   1.00   16.00    --  104.50 -30.00-180.00   59
 15  ω     32.00  91.00   1.00   16.00    --  104.50 -30.00 -30.00   59
 16  ω     33.00 121.00   1.00   16.00    --  104.50-125.00  90.00   88
 17  ω     32.00  91.00   1.00   16.00    --  104.50 -30.00 120.00   59
 18  ω     35.00 130.00   1.00   16.00    --  104.50 -61.00-180.00   95
 19  ω     23.00 109.00   1.00   16.00    --  104.50 -94.00-180.00   86
 20  ω     23.00 109.00   1.00   16.00    --  104.50 -94.00 120.00   86
 21  ω   -113.00 -73.00   1.00    4.00    --  -44.08 -57.00  60.00   40
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'GV1000, TitanS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1004287000
_diffrn_orient_matrix_UB_12      -0.0685804000
_diffrn_orient_matrix_UB_13      -0.0388495000
_diffrn_orient_matrix_UB_21      0.1273407000
_diffrn_orient_matrix_UB_22      -0.0540916000
_diffrn_orient_matrix_UB_23      0.0357077000
_diffrn_orient_matrix_UB_31      -0.0032706000
_diffrn_orient_matrix_UB_32      -0.0048059000
_diffrn_orient_matrix_UB_33      0.1489047000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            21151
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.000
_diffrn_reflns_theta_max         74.542
_diffrn_reflns_theta_min         5.023
_diffrn_source                   'gradient vaccum rotating-anode X-ray tube'
_diffrn_source_type              'GV1000 (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    10.351
_exptl_absorpt_correction_T_max  0.887
_exptl_absorpt_correction_T_min  0.589
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_description       plate
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.169
_exptl_crystal_size_mid          0.081
_exptl_crystal_size_min          0.036
_refine_diff_density_max         0.551
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3481
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0339
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0415P)²+1.1890P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0879
_refine_ls_wR_factor_ref         0.0898
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3250
_reflns_number_total             3481
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc04601f2.cif
_cod_data_source_block           mp
_cod_original_cell_volume        1715.98(9)
_cod_database_code               7130767
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'C30 H54 Co2 P6 '
_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 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     70.93
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C7(H7A,H7B,H7C), C15(H15A,H15B,H15C), C6(H6A,H6B,H6C),
 C10(H10A,H10B,H10C), C13(H13A,H13B,H13C), C11(H11A,H11B,H11C), C9(H9A,H9B,H9C),
  C5(H5A,H5B,H5C)
;
_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 1.636
_oxdiff_exptl_absorpt_empirical_full_min 0.738
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
Co1 Co 0.60416(4) 0.43129(2) 0.61617(3) 0.01721(11) Uani 1 1 d . . . . .
P1 P 0.37553(6) 0.45987(3) 0.49772(6) 0.01931(13) Uani 1 1 d . . . . .
P2 P 0.72313(6) 0.31812(3) 0.63810(6) 0.02237(14) Uani 1 1 d . . . . .
P3 P 0.69879(6) 0.40735(3) 0.84396(6) 0.02186(14) Uani 1 1 d . . . . .
C3 C 0.8077(2) 0.39845(13) 0.7354(2) 0.0218(5) Uani 1 1 d . . . . .
C1 C 0.4922(2) 0.53655(12) 0.5955(2) 0.0198(4) Uani 1 1 d . . . . .
C12 C 0.9503(3) 0.43094(14) 0.7450(3) 0.0263(5) Uani 1 1 d . . . . .
C2 C 0.6044(2) 0.33322(13) 0.7340(2) 0.0220(4) Uani 1 1 d . . . . .
C4 C 0.4849(3) 0.58168(14) 0.7219(2) 0.0239(5) Uani 1 1 d . . . . .
C8 C 0.4845(3) 0.28257(14) 0.7414(3) 0.0264(5) Uani 1 1 d . . . . .
C14 C 0.9809(3) 0.42001(18) 0.6096(3) 0.0353(6) Uani 1 1 d . . . . .
H14A H 0.975702 0.366982 0.586886 0.053 Uiso 1 1 calc GR . . . .
H14B H 1.073461 0.438699 0.618230 0.053 Uiso 1 1 calc GR . . . .
H14C H 0.912680 0.447460 0.538466 0.053 Uiso 1 1 calc GR . . . .
C7 C 0.4126(3) 0.53369(17) 0.8052(3) 0.0325(6) Uani 1 1 d . . . . .
H7A H 0.320055 0.519686 0.748071 0.049 Uiso 1 1 calc GR . . . .
H7B H 0.405319 0.562634 0.881974 0.049 Uiso 1 1 calc GR . . . .
H7C H 0.466947 0.488685 0.837528 0.049 Uiso 1 1 calc GR . . . .
C15 C 1.0598(3) 0.38694(17) 0.8577(3) 0.0329(6) Uani 1 1 d . . . . .
H15A H 1.040781 0.393252 0.943246 0.049 Uiso 1 1 calc GR . . . .
H15B H 1.152166 0.405996 0.866335 0.049 Uiso 1 1 calc GR . . . .
H15C H 1.055068 0.334027 0.834257 0.049 Uiso 1 1 calc GR . . . .
C6 C 0.6332(3) 0.60406(16) 0.8103(3) 0.0340(6) Uani 1 1 d . . . . .
H6A H 0.687724 0.559089 0.842609 0.051 Uiso 1 1 calc GR . . . .
H6B H 0.627608 0.633479 0.887233 0.051 Uiso 1 1 calc GR . . . .
H6C H 0.677387 0.633671 0.756607 0.051 Uiso 1 1 calc GR . . . .
C10 C 0.3750(3) 0.32573(17) 0.7875(3) 0.0369(6) Uani 1 1 d . . . . .
H10A H 0.420184 0.350513 0.873316 0.055 Uiso 1 1 calc GR . . . .
H10B H 0.305558 0.290838 0.798679 0.055 Uiso 1 1 calc GR . . . .
H10C H 0.330330 0.363023 0.719748 0.055 Uiso 1 1 calc GR . . . .
C13 C 0.9622(3) 0.51489(16) 0.7844(3) 0.0364(6) Uani 1 1 d . . . . .
H13A H 0.901419 0.544186 0.710681 0.055 Uiso 1 1 calc GR . . . .
H13B H 1.057774 0.531377 0.801746 0.055 Uiso 1 1 calc GR . . . .
H13C H 0.935058 0.521882 0.865483 0.055 Uiso 1 1 calc GR . . . .
C11 C 0.5493(3) 0.22065(17) 0.8482(3) 0.0398(7) Uani 1 1 d . . . . .
H11A H 0.621401 0.194285 0.822632 0.060 Uiso 1 1 calc GR . . . .
H11B H 0.477341 0.185370 0.852022 0.060 Uiso 1 1 calc GR . . . .
H11C H 0.589428 0.243676 0.936591 0.060 Uiso 1 1 calc GR . . . .
C9 C 0.4150(3) 0.24484(18) 0.6034(3) 0.0415(7) Uani 1 1 d . . . . .
H9A H 0.370809 0.282832 0.536865 0.062 Uiso 1 1 calc GR . . . .
H9B H 0.345297 0.209338 0.612068 0.062 Uiso 1 1 calc GR . . . .
H9C H 0.484912 0.218535 0.574366 0.062 Uiso 1 1 calc GR . . . .
C5 C 0.4004(4) 0.65538(18) 0.6868(3) 0.0429(7) Uani 1 1 d . . . . .
H5A H 0.442859 0.688120 0.635915 0.064 Uiso 1 1 calc GR . . . .
H5B H 0.399912 0.680284 0.769847 0.064 Uiso 1 1 calc GR . . . .
H5C H 0.305535 0.644010 0.632473 0.064 Uiso 1 1 calc GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 -6 0.0397
0 1 6 0.0411
1 -7 5 0.0366
0 6 -5 0.0312
1 11 -1 0.0201
-1 9 4 0.0235
6 2 1 0.0579
-1 7 -5 0.0209
-2 11 2 0.0068
-6 -2 4 0.0743
6 -2 1 0.0531
1 -11 0 0.0213
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
P1 Co1 P1 77.08(3) . 3_666 ?
P1 Co1 P2 130.72(3) 3_666 . ?
P1 Co1 P2 130.16(3) . . ?
P3 Co1 P1 128.00(3) . . ?
P3 Co1 P1 127.35(3) . 3_666 ?
P3 Co1 P2 72.58(2) . . ?
C3 Co1 P1 175.02(7) . . ?
C3 Co1 P1 107.72(7) . 3_666 ?
C3 Co1 P2 47.65(7) . . ?
C3 Co1 P3 48.11(7) . . ?
C3 Co1 C1 134.86(9) . 3_666 ?
C3 Co1 C1 132.59(9) . . ?
C3 Co1 C2 67.20(9) . . ?
C1 Co1 P1 49.38(6) 3_666 3_666 ?
C1 Co1 P1 49.58(6) . . ?
C1 Co1 P1 49.48(6) . 3_666 ?
C1 Co1 P1 49.31(6) 3_666 . ?
C1 Co1 P2 112.43(6) 3_666 . ?
C1 Co1 P2 179.71(7) . . ?
C1 Co1 P3 107.46(6) . . ?
C1 Co1 P3 174.97(6) 3_666 . ?
C1 Co1 C1 67.52(9) . 3_666 ?
C2 Co1 P1 107.96(7) . . ?
C2 Co1 P1 174.60(7) . 3_666 ?
C2 Co1 P2 47.48(7) . . ?
C2 Co1 P3 48.07(7) . . ?
C2 Co1 C1 135.43(9) . 3_666 ?
C2 Co1 C1 132.33(9) . . ?
Co1 P1 Co1 102.91(3) . 3_666 ?
C1 P1 Co1 61.76(7) . 3_666 ?
C1 P1 Co1 61.82(7) 3_666 . ?
C1 P1 Co1 61.20(7) 3_666 3_666 ?
C1 P1 Co1 61.18(7) . . ?
C1 P1 C1 80.00(10) 3_666 . ?
C3 P2 Co1 60.51(8) . . ?
C2 P2 Co1 60.73(8) . . ?
C2 P2 C3 81.58(11) . . ?
C3 P3 Co1 61.02(8) . . ?
C3 P3 C2 81.23(11) . . ?
C2 P3 Co1 61.18(7) . . ?
P2 C3 Co1 71.83(9) . . ?
P2 C3 P3 98.25(12) . . ?
P3 C3 Co1 70.88(8) . . ?
C12 C3 Co1 131.01(17) . . ?
C12 C3 P2 127.57(18) . . ?
C12 C3 P3 132.11(18) . . ?
Co1 C1 Co1 112.48(9) . 3_666 ?
P1 C1 Co1 69.32(7) 3_666 . ?
P1 C1 Co1 68.87(7) 3_666 3_666 ?
P1 C1 Co1 68.85(7) . 3_666 ?
P1 C1 Co1 69.24(7) . . ?
P1 C1 P1 100.00(10) 3_666 . ?
C4 C1 Co1 126.01(15) . 3_666 ?
C4 C1 Co1 121.51(15) . . ?
C4 C1 P1 129.98(18) . 3_666 ?
C4 C1 P1 129.97(17) . . ?
C3 C12 C14 110.2(2) . . ?
C3 C12 C15 107.2(2) . . ?
C3 C12 C13 112.3(2) . . ?
C14 C12 C15 109.0(2) . . ?
C14 C12 C13 110.0(2) . . ?
C13 C12 C15 108.1(2) . . ?
P2 C2 Co1 71.79(8) . . ?
P2 C2 P3 98.40(12) . . ?
P3 C2 Co1 70.75(8) . . ?
C8 C2 Co1 130.63(17) . . ?
C8 C2 P2 127.78(18) . . ?
C8 C2 P3 131.95(18) . . ?
C7 C4 C1 109.7(2) . . ?
C6 C4 C1 110.0(2) . . ?
C6 C4 C7 110.5(2) . . ?
C6 C4 C5 106.5(2) . . ?
C5 C4 C1 113.9(2) . . ?
C5 C4 C7 106.1(2) . . ?
C2 C8 C10 112.2(2) . . ?
C2 C8 C11 106.8(2) . . ?
C2 C8 C9 110.5(2) . . ?
C10 C8 C11 108.4(2) . . ?
C9 C8 C10 110.0(2) . . ?
C9 C8 C11 108.8(2) . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 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
Co1 P1 2.2864(6) 3_666 ?
Co1 P1 2.2856(7) . ?
Co1 P2 2.2956(7) . ?
Co1 P3 2.2715(7) . ?
Co1 C3 2.103(2) . ?
Co1 C1 2.141(2) . ?
Co1 C1 2.160(2) 3_666 ?
Co1 C2 2.108(2) . ?
P1 C1 1.861(2) . ?
P1 C1 1.858(2) 3_666 ?
P2 C3 1.786(2) . ?
P2 C2 1.781(2) . ?
P3 C3 1.790(2) . ?
P3 C2 1.790(2) . ?
C3 C12 1.509(3) . ?
C1 C4 1.542(3) . ?
C12 C14 1.524(4) . ?
C12 C15 1.533(3) . ?
C12 C13 1.528(4) . ?
C2 C8 1.514(3) . ?
C4 C7 1.533(4) . ?
C4 C6 1.529(4) . ?
C4 C5 1.529(4) . ?
C8 C10 1.524(4) . ?
C8 C11 1.539(4) . ?
C8 C9 1.522(4) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0093 -0.9916 -6.0036 0.3003 -0.1596 -0.8892
-0.0093 0.9916 6.0036 -0.3003 0.1596 0.8892
0.9929 -7.0041 4.9951 0.1866 0.6837 0.7742
0.0069 6.0047 -4.9958 -0.2184 -0.5023 -0.7728
1.0001 10.9978 -0.9885 -0.8163 -0.5028 -0.2033
-1.0069 8.9914 4.0107 -0.6713 -0.4714 0.5573
5.9969 1.9991 1.0047 -0.7784 0.6914 0.1204
-0.9929 7.0041 -4.9951 -0.1866 -0.6837 -0.7742
-2.0038 10.9932 2.0116 -0.6308 -0.7780 0.2533
-6.0045 -2.0058 3.9974 0.5853 -0.5134 0.6245
5.9973 -1.9996 1.0005 -0.5040 0.9076 0.1390
1.0010 -10.9961 -0.0112 0.6540 0.7219 0.0479
