#------------------------------------------------------------------------------
#$Date: 2020-06-04 01:49:02 +0300 (Thu, 04 Jun 2020) $
#$Revision: 252578 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/50/4135053.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_4135053
loop_
_publ_author_name
'Gransbury, Gemma K.'
'Livesay, Brooke N.'
'Janetzki, Jett T.'
'Hay, Moya A.'
'Gable, Robert W.'
'Shores, Matthew P.'
'Starikova, Alyona'
'Boskovic, Colette'
_publ_section_title
;
 Understanding the Origin of One- or Two-Step Valence Tautomeric
 Transitions in Bis(dioxolene)-Bridged Dinuclear Cobalt Complexes.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c01073
_journal_year                    2020
_chemical_formula_moiety         'C63 H64 Br4 Co2 N8 O4, 2(F6 P)'
_chemical_formula_sum            'C67 H76 Br4 Co2 F12 N8 O6 P2'
_chemical_formula_weight         1816.79
_chemical_name_systematic
'(mu2-3,3,3',3'-tetramethyl-1,1'-spirobi(indan)-4,4'-7,7'-tetrabromo-5,5'-6,6'-tetraolato)-bis(tris(6-methyl-2-pyridylmethyl)amine)-di-cobalt bis(hexafluorophosphate) ethanol solvate'
_chemical_properties_physical    paramagnetic
_space_group_crystal_system      orthorhombic
_space_group_IT_number           52
_space_group_name_Hall           '-P 2a 2bc'
_space_group_name_H-M_alt        'P n n a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-01-22
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.2505(5)
_cell_length_b                   14.6662(4)
_cell_length_c                   20.6389(5)
_cell_measurement_reflns_used    15813
_cell_measurement_temperature    299.98(10)
_cell_measurement_theta_max      74.9790
_cell_measurement_theta_min      3.3540
_cell_volume                     7945.9(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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      air
_diffrn_ambient_temperature      299.98(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω     37.00  85.00   0.50    3.00    --   48.30-124.00-131.00   96
  2  ω     40.00  71.00   0.50   16.00    --  107.75 -37.00 -71.00   62
  3  ω     37.00  77.00   0.50   16.00    --  107.75 -45.00-180.00   80
  4  ω     95.00 177.00   0.50   16.00    --  107.75  61.00 -90.00  164
  5  ω    122.00 176.00   0.50   16.00    --  107.75  85.00-124.00  108
  6  ω     94.00 169.00   0.50   16.00    --  107.75 124.00 -52.00  150
  7  ω    102.00 178.00   0.50   16.00    --  107.75  45.00   0.00  152
  8  ω     94.00 174.00   0.50   16.00    --  107.75  61.00 -60.00  160
  9  ω     54.00 132.00   0.50   16.00    --  107.75 -85.00 116.00  156
 10  ω     42.00  71.00   0.50   16.00    --  107.75 -30.00 150.00   58
 11  ω     36.00 106.00   0.50   16.00    --  107.75 -61.00 120.00  140
 12  ω    -69.00 -43.00   0.50   16.00    --  -86.25  37.00  84.00   52
 13  ω   -105.00 -38.00   0.50    3.00    --  -48.30 -37.00 -71.00  134
 14  ω   -119.00 -72.00   0.50    3.00    --  -48.30-125.00 -90.00   94
 15  ω   -118.00 -79.00   0.50    3.00    --  -48.30-124.00-131.00   78
 16  ω   -119.00 -70.00   0.50    3.00    --  -48.30-125.00  90.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0273948000
_diffrn_orient_matrix_UB_12      0.0036647000
_diffrn_orient_matrix_UB_13      -0.0659473000
_diffrn_orient_matrix_UB_21      -0.0033735000
_diffrn_orient_matrix_UB_22      0.1046058000
_diffrn_orient_matrix_UB_23      0.0052439000
_diffrn_orient_matrix_UB_31      0.0518084000
_diffrn_orient_matrix_UB_32      0.0088461000
_diffrn_orient_matrix_UB_33      -0.0345272000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            48698
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.404
_diffrn_reflns_theta_min         2.723
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.696
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.224
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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            'dark green'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_description       prism
_exptl_crystal_F_000             3656
_exptl_crystal_recrystallization_method 'Crystallised from ethanol'
_exptl_crystal_size_max          0.411
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.081
_refine_diff_density_max         0.914
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         8401
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0621
_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)+(0.1420P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1875
_refine_ls_wR_factor_ref         0.2030
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6161
_reflns_number_total             8401
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c01073_si_008.cif
_cod_data_source_block           4a-2EtOH-300K
_cod_database_code               4135053
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C67 H76 N8 O6 Co2 Br4 P2 F12'
_chemical_oxdiff_usercomment     'Dark green prism crystal, new crystal again'
_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 99.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     75.12
_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. Restrained distances
 F1-F2 = F1-F3 = F1-F4 = F1-F5
 2.2624 with sigma of 0.001
 F6-F2 = F6-F3 = F6-F4 = F6-F5
 2.2624 with sigma of 0.001
 F2-F3 = F3-F5 = F5-F4 = F4-F2
 2.2624 with sigma of 0.001
 F1A-F2A = F1A-F3A = F1A-F4A = F1A-F5A
 2.2624 with sigma of 0.001
 F6A-F2A = F6A-F3A = F6A-F4A = F6A-F5A
 2.2624 with sigma of 0.001
 F2A-F3A = F3A-F5A = F5A-F4A = F4A-F2A
 2.2624 with sigma of 0.001
 F1B-F2B = F1B-F3B = F1B-F4B = F1B-F5B
 2.2624 with sigma of 0.001
 F6B-F2B = F6B-F3B = F6B-F4B = F6B-F5B
 2.2624 with sigma of 0.001
 F2B-F3B = F3B-F5B = F5B-F4B = F4B-F2B
 2.2624 with sigma of 0.001
 P1-F1 = P1-F2 = P1-F3 = P1-F4 = P1-F5 = P1-F6
 1.6 with sigma of 0.001
 P1A-F1A = P1A-F2A = P1A-F3A = P1A-F4A = P1A-F5A = P1A-F6A
 1.6 with sigma of 0.001
 P1B-F1B = P1B-F2B = P1B-F3B = P1B-F4B = P1B-F5B = P1B-F6B
 1.6 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(F1) = Uanis(F1A) = Uanis(F1B)
Uanis(F2) = Uanis(F2A) = Uanis(F2B)
Uanis(F3) = Uanis(F3A) = Uanis(F3B)
Uanis(F4) = Uanis(F4A) = Uanis(F4B)
Uanis(F5) = Uanis(F5A) = Uanis(F5B)
Uanis(F6) = Uanis(F6A) = Uanis(F6B)
Uanis(P1) = Uanis(P1A) = Uanis(P1B)
4. Others
 1*[Sof(P1)+Sof(F1)+Sof(F2)+Sof(F3)+Sof(F4)+Sof(F5)+Sof(F6)]+1*[Sof(P1A)+
 Sof(F1A)+Sof(F2A)+Sof(F3A)+Sof(F4A)+Sof(F5A)+Sof(F6A)]+1*[Sof(P1B)+Sof(F1B)+
 Sof(F2B)+Sof(F3B)+Sof(F4B)+Sof(F5B)+Sof(F6B)]=1 with esd of 0.00001
 Sof(P1)=Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=FVAR(1)
 Sof(P1A)=Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(F4A)=Sof(F5A)=Sof(F6A)=FVAR(2)
 Sof(P1B)=Sof(F1B)=Sof(F2B)=Sof(F3B)=Sof(F4B)=Sof(F5B)=Sof(F6B)=FVAR(3)
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=FVAR(4)
5.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C17(H17A,H17B), C23(H23A,H23B), C29(H29A,H29B)
5.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C15(H15), C19(H19), C20(H20), C21(H21), C25(H25),
 C26(H26), C27(H27)
5.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C),
 C32(H32A,H32B,H32C)
;
_olex2_exptl_crystal_mounting_method 'MiTeGen mount with cryoprotectant oil'
_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 1.777
_oxdiff_exptl_absorpt_empirical_full_min 0.565
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z'
'-x+1/2, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'x-1/2, -y-1/2, z-1/2'
'-x, 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
Br1 Br 0.19836(3) 0.13865(6) 0.50606(4) 0.1442(3) Uani 1 1 d . . . . .
Br2 Br 0.29489(2) 0.39002(3) 0.73997(2) 0.09057(17) Uani 1 1 d . . . . .
Co1 Co 0.36104(2) 0.32833(5) 0.51650(3) 0.0877(2) Uani 1 1 d . . . . .
O1 O 0.33170(9) 0.3545(2) 0.60456(13) 0.0911(7) Uani 1 1 d . . . . .
O2 O 0.29071(11) 0.2605(2) 0.50959(15) 0.0960(8) Uani 1 1 d . . . . .
N1 N 0.37919(14) 0.2825(3) 0.42319(16) 0.0964(9) Uani 1 1 d . . . . .
N2 N 0.43863(13) 0.3728(3) 0.51696(18) 0.1004(10) Uani 1 1 d . . . . .
N3 N 0.33319(12) 0.4439(3) 0.4598(2) 0.1001(10) Uani 1 1 d . . . . .
N4 N 0.39587(13) 0.1909(3) 0.5376(2) 0.1047(11) Uani 1 1 d . . . . .
C1 C 0.29070(11) 0.3106(2) 0.61636(19) 0.0779(8) Uani 1 1 d . . . . .
C2 C 0.26916(13) 0.2562(3) 0.5645(2) 0.0834(9) Uani 1 1 d . . . . .
C3 C 0.22515(15) 0.2032(3) 0.5780(2) 0.0896(10) Uani 1 1 d . . . . .
C4 C 0.20370(13) 0.2030(3) 0.6384(2) 0.0891(11) Uani 1 1 d . . . . .
C5 C 0.22457(12) 0.2584(2) 0.68815(19) 0.0786(8) Uani 1 1 d . . . . .
C6 C 0.26625(11) 0.3129(2) 0.67697(18) 0.0744(7) Uani 1 1 d . . . . .
C7 C 0.15741(17) 0.1502(4) 0.6635(3) 0.1102(16) Uani 1 1 d . . . . .
C8 C 0.10916(17) 0.1932(5) 0.6349(3) 0.155(3) Uani 1 1 d . . . . .
H8A H 0.107568 0.256337 0.646898 0.232 Uiso 1 1 calc GR . . . .
H8B H 0.079710 0.161991 0.651278 0.232 Uiso 1 1 calc GR . . . .
H8C H 0.109985 0.188130 0.588495 0.232 Uiso 1 1 calc GR . . . .
C9 C 0.1603(3) 0.0480(4) 0.6466(3) 0.154(3) Uani 1 1 d . . . . .
H9A H 0.155291 0.040064 0.600831 0.231 Uiso 1 1 calc GR . . . .
H9B H 0.134336 0.015561 0.669795 0.231 Uiso 1 1 calc GR . . . .
H9C H 0.193176 0.024644 0.658517 0.231 Uiso 1 1 calc GR . . . .
C10 C 0.16143(15) 0.1647(4) 0.7371(3) 0.1127(17) Uani 1 1 d . . . . .
H10A H 0.127713 0.172415 0.755575 0.135 Uiso 1 1 calc R . . . .
H10B H 0.177193 0.111994 0.757228 0.135 Uiso 1 1 calc R . . . .
C11 C 0.19367(18) 0.250000 0.750000 0.0914(16) Uani 1 2 d S T P . .
C12 C 0.46636(17) 0.4062(5) 0.5669(3) 0.1208(17) Uani 1 1 d . . . . .
C13 C 0.5195(2) 0.3997(7) 0.5680(5) 0.171(3) Uani 1 1 d . . . . .
H13 H 0.538472 0.419873 0.603176 0.206 Uiso 1 1 calc R . . . .
C14 C 0.5422(2) 0.3620(9) 0.5143(6) 0.200(5) Uani 1 1 d . . . . .
H14 H 0.577530 0.358414 0.512594 0.239 Uiso 1 1 calc R . . . .
C15 C 0.5144(2) 0.3295(6) 0.4632(4) 0.159(3) Uani 1 1 d . . . . .
H15 H 0.530461 0.302776 0.427842 0.190 Uiso 1 1 calc R . . . .
C16 C 0.46288(17) 0.3369(4) 0.4651(3) 0.1067(14) Uani 1 1 d . . . . .
C17 C 0.4315(2) 0.3111(4) 0.4080(2) 0.1197(16) Uani 1 1 d . . . . .
H17A H 0.430002 0.362806 0.378736 0.144 Uiso 1 1 calc R . . . .
H17B H 0.448464 0.261783 0.385336 0.144 Uiso 1 1 calc R . . . .
C18 C 0.32133(17) 0.5293(4) 0.4776(3) 0.1149(16) Uani 1 1 d . . . . .
C19 C 0.3104(3) 0.5954(5) 0.4340(6) 0.151(3) Uani 1 1 d . . . . .
H19 H 0.301845 0.653664 0.447981 0.182 Uiso 1 1 calc R . . . .
C20 C 0.3119(4) 0.5759(6) 0.3691(6) 0.177(3) Uani 1 1 d . . . . .
H20 H 0.304558 0.620861 0.338781 0.212 Uiso 1 1 calc R . . . .
C21 C 0.3244(3) 0.4891(6) 0.3492(4) 0.152(2) Uani 1 1 d . . . . .
H21 H 0.326158 0.474851 0.305398 0.183 Uiso 1 1 calc R . . . .
C22 C 0.33417(19) 0.4235(4) 0.3958(3) 0.1103(13) Uani 1 1 d . . . . .
C23 C 0.3421(2) 0.3259(4) 0.3789(2) 0.1196(16) Uani 1 1 d . . . . .
H23A H 0.309867 0.293810 0.381372 0.144 Uiso 1 1 calc R . . . .
H23B H 0.354474 0.321494 0.334703 0.144 Uiso 1 1 calc R . . . .
C24 C 0.41743(17) 0.1577(5) 0.5914(3) 0.1231(19) Uani 1 1 d . . . . .
C25 C 0.4419(2) 0.0721(6) 0.5896(5) 0.157(3) Uani 1 1 d . . . . .
H25 H 0.456863 0.048629 0.626834 0.188 Uiso 1 1 calc R . . . .
C26 C 0.4436(3) 0.0241(6) 0.5337(5) 0.175(4) Uani 1 1 d . . . . .
H26 H 0.459566 -0.032519 0.532980 0.210 Uiso 1 1 calc R . . . .
C27 C 0.4218(3) 0.0586(5) 0.4773(4) 0.145(3) Uani 1 1 d . . . . .
H27 H 0.422998 0.026887 0.438321 0.174 Uiso 1 1 calc R . . . .
C28 C 0.3984(2) 0.1420(4) 0.4826(3) 0.1118(15) Uani 1 1 d . . . . .
C29 C 0.3735(2) 0.1835(4) 0.4246(3) 0.1200(16) Uani 1 1 d . . . . .
H29A H 0.388405 0.157761 0.385723 0.144 Uiso 1 1 calc R . . . .
H29B H 0.337524 0.168286 0.424848 0.144 Uiso 1 1 calc R . . . .
C30 C 0.4400(2) 0.4501(6) 0.6217(3) 0.151(3) Uani 1 1 d . . . . .
H30A H 0.435951 0.513911 0.612905 0.227 Uiso 1 1 calc GR . . . .
H30B H 0.459839 0.442316 0.660423 0.227 Uiso 1 1 calc GR . . . .
H30C H 0.407176 0.422521 0.627483 0.227 Uiso 1 1 calc GR . . . .
C31 C 0.3206(3) 0.5519(5) 0.5485(4) 0.150(2) Uani 1 1 d . . . . .
H31A H 0.287145 0.540880 0.565618 0.224 Uiso 1 1 calc GR . . . .
H31B H 0.329306 0.614918 0.554396 0.224 Uiso 1 1 calc GR . . . .
H31C H 0.344848 0.514348 0.570866 0.224 Uiso 1 1 calc GR . . . .
C32 C 0.4140(3) 0.2110(7) 0.6529(3) 0.161(3) Uani 1 1 d . . . . .
H32A H 0.422980 0.273345 0.644666 0.241 Uiso 1 1 calc GR . . . .
H32B H 0.436959 0.185662 0.684303 0.241 Uiso 1 1 calc GR . . . .
H32C H 0.379786 0.208157 0.669270 0.241 Uiso 1 1 calc GR . . . .
P1 P 0.46074(18) 0.4424(3) 0.2310(3) 0.1418(8) Uani 0.485(3) 1 d D . . A 1
F1 F 0.4857(3) 0.4062(5) 0.1651(3) 0.152(3) Uani 0.485(3) 1 d D . . A 1
F2 F 0.4246(3) 0.3546(4) 0.2331(4) 0.156(3) Uani 0.485(3) 1 d D . . A 1
F3 F 0.4185(2) 0.4961(5) 0.1902(4) 0.174(3) Uani 0.485(3) 1 d D . . A 1
F4 F 0.5030(3) 0.3886(5) 0.2718(4) 0.188(3) Uani 0.485(3) 1 d D . . A 1
F5 F 0.4969(2) 0.5301(4) 0.2288(4) 0.158(4) Uani 0.485(3) 1 d D . . A 1
F6 F 0.4358(3) 0.4785(6) 0.2968(3) 0.191(3) Uani 0.485(3) 1 d D . . A 1
P1A P 0.4667(2) 0.4358(4) 0.2313(3) 0.1418(8) Uani 0.376(3) 1 d D . . B 2
F1A F 0.4827(4) 0.3722(7) 0.1718(5) 0.152(3) Uani 0.376(3) 1 d D . . B 2
F2A F 0.4126(3) 0.3861(7) 0.2347(6) 0.156(3) Uani 0.376(3) 1 d D . . B 2
F3A F 0.4438(3) 0.5091(6) 0.1818(5) 0.174(3) Uani 0.376(3) 1 d D . . B 2
F4A F 0.4896(4) 0.3626(7) 0.2808(5) 0.188(3) Uani 0.376(3) 1 d D . . B 2
F5A F 0.5209(3) 0.4856(7) 0.2280(5) 0.158(4) Uani 0.376(3) 1 d D . . B 2
F6A F 0.4507(4) 0.4995(7) 0.2909(4) 0.191(3) Uani 0.376(3) 1 d D . . B 2
P1B P 0.4663(3) 0.4372(6) 0.2276(4) 0.1418(8) Uani 0.138(3) 1 d D . . C 3
F1B F 0.4770(6) 0.4087(11) 0.1540(5) 0.152(3) Uani 0.138(3) 1 d D . . C 3
F2B F 0.4065(4) 0.4402(12) 0.2130(8) 0.156(3) Uani 0.138(3) 1 d D . . C 3
F3B F 0.4710(6) 0.5424(7) 0.2081(8) 0.174(3) Uani 0.138(3) 1 d D . . C 3
F4B F 0.4617(7) 0.3319(7) 0.2470(8) 0.188(3) Uani 0.138(3) 1 d D . . C 3
F5B F 0.5262(4) 0.4341(12) 0.2422(8) 0.158(4) Uani 0.138(3) 1 d D . . C 3
F6B F 0.4557(6) 0.4656(11) 0.3012(5) 0.191(3) Uani 0.138(3) 1 d D . . C 3
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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'
Br Br -0.6763 1.2805 '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 -9 -2 0.2025
-10 0 -11 0.0303
13 -4 -6 0.1058
-13 4 6 0.1111
0 9 2 0.1919
12 6 -4 0.1232
-15 0 6 0.0521
10 0 11 0.0509
15 0 -6 0.0502
-12 -6 4 0.1384
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 Co1 O2 79.36(11) . . ?
O1 Co1 N1 168.34(14) . . ?
O1 Co1 N2 107.60(13) . . ?
O1 Co1 N3 101.98(14) . . ?
O1 Co1 N4 98.72(15) . . ?
O2 Co1 N2 168.84(16) . . ?
O2 Co1 N3 92.10(14) . . ?
O2 Co1 N4 86.93(14) . . ?
N1 Co1 O2 89.17(14) . . ?
N1 Co1 N2 83.41(16) . . ?
N1 Co1 N3 80.38(15) . . ?
N1 Co1 N4 78.36(15) . . ?
N2 Co1 N3 94.86(15) . . ?
N2 Co1 N4 83.42(16) . . ?
N3 Co1 N4 158.73(16) . . ?
C1 O1 Co1 113.5(2) . . ?
C2 O2 Co1 110.8(2) . . ?
C17 N1 Co1 108.5(3) . . ?
C17 N1 C23 111.1(4) . . ?
C23 N1 Co1 106.3(3) . . ?
C29 N1 Co1 106.1(3) . . ?
C29 N1 C17 112.6(4) . . ?
C29 N1 C23 111.9(4) . . ?
C12 N2 Co1 128.7(3) . . ?
C16 N2 Co1 109.0(3) . . ?
C16 N2 C12 119.4(4) . . ?
C18 N3 Co1 130.9(4) . . ?
C18 N3 C22 118.5(5) . . ?
C22 N3 Co1 110.2(3) . . ?
C24 N4 Co1 131.0(4) . . ?
C24 N4 C28 119.1(5) . . ?
C28 N4 Co1 109.5(3) . . ?
O1 C1 C2 117.7(3) . . ?
O1 C1 C6 122.8(3) . . ?
C6 C1 C2 119.4(3) . . ?
O2 C2 C1 117.3(3) . . ?
O2 C2 C3 124.4(4) . . ?
C3 C2 C1 118.3(4) . . ?
C2 C3 Br1 114.9(3) . . ?
C4 C3 Br1 124.1(3) . . ?
C4 C3 C2 121.0(3) . . ?
C3 C4 C5 119.9(3) . . ?
C3 C4 C7 129.4(4) . . ?
C5 C4 C7 110.6(4) . . ?
C4 C5 C11 110.8(3) . . ?
C6 C5 C4 121.3(4) . . ?
C6 C5 C11 127.9(3) . . ?
C1 C6 Br2 116.5(2) . . ?
C5 C6 Br2 123.5(3) . . ?
C5 C6 C1 119.9(3) . . ?
C4 C7 C8 108.5(3) . . ?
C4 C7 C9 112.1(5) . . ?
C4 C7 C10 102.0(3) . . ?
C8 C7 C9 110.7(5) . . ?
C8 C7 C10 112.3(6) . . ?
C10 C7 C9 110.8(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.9 . . ?
C7 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
C11 C10 C7 108.8(3) . . ?
C11 C10 H10A 109.9 . . ?
C11 C10 H10B 109.9 . . ?
C5 C11 C5 115.4(4) 4_556 . ?
C5 C11 C10 102.4(3) 4_556 4_556 ?
C5 C11 C10 102.4(3) . . ?
C5 C11 C10 112.0(2) 4_556 . ?
C5 C11 C10 112.0(2) . 4_556 ?
C10 C11 C10 113.0(5) . 4_556 ?
N2 C12 C13 121.5(7) . . ?
N2 C12 C30 119.4(4) . . ?
C13 C12 C30 119.1(6) . . ?
C12 C13 H13 121.7 . . ?
C14 C13 C12 116.6(7) . . ?
C14 C13 H13 121.7 . . ?
C13 C14 H14 119.0 . . ?
C15 C14 C13 122.0(6) . . ?
C15 C14 H14 119.0 . . ?
C14 C15 H15 120.6 . . ?
C16 C15 C14 118.9(8) . . ?
C16 C15 H15 120.6 . . ?
N2 C16 C15 121.5(6) . . ?
N2 C16 C17 117.8(4) . . ?
C15 C16 C17 120.6(6) . . ?
N1 C17 C16 114.9(4) . . ?
N1 C17 H17A 108.5 . . ?
N1 C17 H17B 108.5 . . ?
C16 C17 H17A 108.5 . . ?
C16 C17 H17B 108.5 . . ?
H17A C17 H17B 107.5 . . ?
N3 C18 C19 122.4(7) . . ?
N3 C18 C31 118.4(6) . . ?
C19 C18 C31 119.2(7) . . ?
C18 C19 H19 120.2 . . ?
C18 C19 C20 119.6(8) . . ?
C20 C19 H19 120.2 . . ?
C19 C20 H20 120.3 . . ?
C19 C20 C21 119.4(8) . . ?
C21 C20 H20 120.3 . . ?
C20 C21 H21 120.7 . . ?
C20 C21 C22 118.7(8) . . ?
C22 C21 H21 120.7 . . ?
N3 C22 C21 121.4(6) . . ?
N3 C22 C23 116.4(4) . . ?
C21 C22 C23 122.1(6) . . ?
N1 C23 C22 111.2(4) . . ?
N1 C23 H23A 109.4 . . ?
N1 C23 H23B 109.4 . . ?
C22 C23 H23A 109.4 . . ?
C22 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
N4 C24 C25 119.5(7) . . ?
N4 C24 C32 119.3(6) . . ?
C25 C24 C32 121.1(6) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.2(7) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 119.7 . . ?
C25 C26 C27 120.7(7) . . ?
C27 C26 H26 119.7 . . ?
C26 C27 H27 121.9 . . ?
C28 C27 C26 116.2(8) . . ?
C28 C27 H27 121.9 . . ?
N4 C28 C27 124.3(6) . . ?
N4 C28 C29 116.0(4) . . ?
C27 C28 C29 119.7(6) . . ?
N1 C29 C28 112.1(5) . . ?
N1 C29 H29A 109.2 . . ?
N1 C29 H29B 109.2 . . ?
C28 C29 H29A 109.2 . . ?
C28 C29 H29B 109.2 . . ?
H29A C29 H29B 107.9 . . ?
C12 C30 H30A 109.5 . . ?
C12 C30 H30B 109.5 . . ?
C12 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C18 C31 H31A 109.5 . . ?
C18 C31 H31B 109.5 . . ?
C18 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C24 C32 H32A 109.5 . . ?
C24 C32 H32B 109.5 . . ?
C24 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
F1 P1 F2 89.99(6) . . ?
F1 P1 F3 90.00(6) . . ?
F1 P1 F4 90.03(6) . . ?
F1 P1 F5 90.02(6) . . ?
F1 P1 F6 179.97(10) . . ?
F2 P1 F6 89.99(6) . . ?
F3 P1 F2 89.99(6) . . ?
F3 P1 F4 179.97(10) . . ?
F3 P1 F5 90.00(6) . . ?
F3 P1 F6 89.97(6) . . ?
F4 P1 F2 89.99(6) . . ?
F4 P1 F6 90.00(6) . . ?
F5 P1 F2 179.98(10) . . ?
F5 P1 F4 90.02(6) . . ?
F5 P1 F6 90.00(6) . . ?
F1A P1A F2A 89.99(6) . . ?
F1A P1A F3A 90.01(6) . . ?
F1A P1A F4A 90.01(6) . . ?
F1A P1A F5A 90.02(6) . . ?
F1A P1A F6A 179.97(10) . . ?
F3A P1A F2A 89.99(6) . . ?
F3A P1A F4A 179.98(10) . . ?
F3A P1A F6A 89.99(6) . . ?
F4A P1A F2A 89.99(6) . . ?
F5A P1A F2A 179.99(10) . . ?
F5A P1A F3A 90.01(6) . . ?
F5A P1A F4A 90.01(6) . . ?
F5A P1A F6A 90.00(6) . . ?
F6A P1A F2A 89.99(6) . . ?
F6A P1A F4A 90.00(6) . . ?
F1B P1B F2B 89.99(6) . . ?
F1B P1B F3B 90.00(6) . . ?
F1B P1B F4B 90.00(6) . . ?
F1B P1B F5B 90.01(6) . . ?
F1B P1B F6B 179.99(10) . . ?
F2B P1B F3B 90.00(6) . . ?
F4B P1B F2B 90.00(6) . . ?
F4B P1B F3B 179.99(10) . . ?
F4B P1B F5B 90.00(6) . . ?
F4B P1B F6B 90.00(6) . . ?
F5B P1B F2B 180.00(10) . . ?
F5B P1B F3B 90.00(6) . . ?
F6B P1B F2B 90.00(6) . . ?
F6B P1B F3B 90.00(6) . . ?
F6B P1B F5B 90.00(6) . . ?
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
Br1 C3 1.896(4) . ?
Br2 C6 1.880(4) . ?
Co1 O1 2.011(3) . ?
Co1 O2 2.102(3) . ?
Co1 N1 2.095(3) . ?
Co1 N2 2.139(3) . ?
Co1 N3 2.185(4) . ?
Co1 N4 2.256(4) . ?
O1 C1 1.278(4) . ?
O2 C2 1.268(5) . ?
N1 C17 1.470(7) . ?
N1 C23 1.480(6) . ?
N1 C29 1.460(7) . ?
N2 C12 1.354(7) . ?
N2 C16 1.353(6) . ?
N3 C18 1.342(7) . ?
N3 C22 1.354(7) . ?
N4 C24 1.339(6) . ?
N4 C28 1.344(8) . ?
C1 C2 1.450(5) . ?
C1 C6 1.406(5) . ?
C2 C3 1.420(6) . ?
C3 C4 1.369(6) . ?
C4 C5 1.419(6) . ?
C4 C7 1.531(6) . ?
C5 C6 1.375(5) . ?
C5 C11 1.517(4) . ?
C7 C8 1.533(6) . ?
C7 C9 1.541(9) . ?
C7 C10 1.539(8) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.533(5) . ?
C12 C13 1.397(8) . ?
C12 C30 1.473(9) . ?
C13 H13 0.9300 . ?
C13 C14 1.375(14) . ?
C14 H14 0.9300 . ?
C14 C15 1.368(13) . ?
C15 H15 0.9300 . ?
C15 C16 1.356(8) . ?
C16 C17 1.486(8) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.354(10) . ?
C18 C31 1.501(10) . ?
C19 H19 0.9300 . ?
C19 C20 1.369(13) . ?
C20 H20 0.9300 . ?
C20 C21 1.376(12) . ?
C21 H21 0.9300 . ?
C21 C22 1.384(8) . ?
C22 C23 1.488(8) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.411(10) . ?
C24 C32 1.492(11) . ?
C25 H25 0.9300 . ?
C25 C26 1.351(13) . ?
C26 H26 0.9300 . ?
C26 C27 1.393(12) . ?
C27 H27 0.9300 . ?
C27 C28 1.375(8) . ?
C28 C29 1.492(8) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
P1 F1 1.5993(9) . ?
P1 F2 1.6000(9) . ?
P1 F3 1.5999(9) . ?
P1 F4 1.5996(9) . ?
P1 F5 1.5997(9) . ?
P1 F6 1.5998(9) . ?
P1A F1A 1.5995(9) . ?
P1A F2A 1.6000(9) . ?
P1A F3A 1.5998(9) . ?
P1A F4A 1.5998(9) . ?
P1A F5A 1.5997(9) . ?
P1A F6A 1.5998(9) . ?
P1B F1B 1.5997(9) . ?
P1B F2B 1.5999(9) . ?
P1B F3B 1.5998(9) . ?
P1B F4B 1.5998(9) . ?
P1B F5B 1.5997(9) . ?
P1B F6B 1.5998(9) . ?
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
Br1 C3 C4 C5 -175.7(3) . . . . ?
Br1 C3 C4 C7 3.6(6) . . . . ?
Co1 O1 C1 C2 -5.3(4) . . . . ?
Co1 O1 C1 C6 174.5(3) . . . . ?
Co1 O2 C2 C1 11.0(4) . . . . ?
Co1 O2 C2 C3 -170.1(3) . . . . ?
Co1 N1 C17 C16 18.1(6) . . . . ?
Co1 N1 C23 C22 42.7(5) . . . . ?
Co1 N1 C29 C28 -46.6(5) . . . . ?
Co1 N2 C12 C13 154.9(6) . . . . ?
Co1 N2 C12 C30 -24.8(9) . . . . ?
Co1 N2 C16 C15 -159.3(5) . . . . ?
Co1 N2 C16 C17 24.6(6) . . . . ?
Co1 N3 C18 C19 171.8(4) . . . . ?
Co1 N3 C18 C31 -7.8(6) . . . . ?
Co1 N3 C22 C21 -172.0(5) . . . . ?
Co1 N3 C22 C23 12.9(5) . . . . ?
Co1 N4 C24 C25 -172.5(4) . . . . ?
Co1 N4 C24 C32 9.0(7) . . . . ?
Co1 N4 C28 C27 173.8(5) . . . . ?
Co1 N4 C28 C29 -6.3(6) . . . . ?
O1 C1 C2 O2 -4.4(5) . . . . ?
O1 C1 C2 C3 176.6(3) . . . . ?
O1 C1 C6 Br2 3.4(5) . . . . ?
O1 C1 C6 C5 -174.7(3) . . . . ?
O2 C2 C3 Br1 -1.4(5) . . . . ?
O2 C2 C3 C4 -179.2(4) . . . . ?
N2 C12 C13 C14 3.2(13) . . . . ?
N2 C16 C17 N1 -30.2(7) . . . . ?
N3 C18 C19 C20 -0.9(10) . . . . ?
N3 C22 C23 N1 -38.3(7) . . . . ?
N4 C24 C25 C26 0.2(8) . . . . ?
N4 C28 C29 N1 36.0(6) . . . . ?
C1 C2 C3 Br1 177.5(3) . . . . ?
C1 C2 C3 C4 -0.3(5) . . . . ?
C2 C1 C6 Br2 -176.9(3) . . . . ?
C2 C1 C6 C5 5.0(5) . . . . ?
C2 C3 C4 C5 1.8(6) . . . . ?
C2 C3 C4 C7 -178.8(4) . . . . ?
C3 C4 C5 C6 0.0(5) . . . . ?
C3 C4 C5 C11 177.9(3) . . . . ?
C3 C4 C7 C8 -73.0(7) . . . . ?
C3 C4 C7 C9 49.6(5) . . . . ?
C3 C4 C7 C10 168.2(4) . . . . ?
C4 C5 C6 Br2 178.5(2) . . . . ?
C4 C5 C6 C1 -3.5(5) . . . . ?
C4 C5 C11 C5 136.8(3) . . . 4_556 ?
C4 C5 C11 C10 14.9(4) . . . . ?
C4 C5 C11 C10 -106.5(4) . . . 4_556 ?
C4 C7 C10 C11 21.8(5) . . . . ?
C5 C4 C7 C8 106.3(5) . . . . ?
C5 C4 C7 C9 -131.0(4) . . . . ?
C5 C4 C7 C10 -12.4(5) . . . . ?
C6 C1 C2 O2 175.8(3) . . . . ?
C6 C1 C2 C3 -3.1(5) . . . . ?
C6 C5 C11 C5 -45.5(3) . . . 4_556 ?
C6 C5 C11 C10 -167.4(3) . . . . ?
C6 C5 C11 C10 71.2(5) . . . 4_556 ?
C7 C4 C5 C6 -179.4(3) . . . . ?
C7 C4 C5 C11 -1.5(4) . . . . ?
C7 C10 C11 C5 -147.0(4) . . . 4_556 ?
C7 C10 C11 C5 -22.7(4) . . . . ?
C7 C10 C11 C10 97.9(3) . . . 4_556 ?
C8 C7 C10 C11 -94.2(5) . . . . ?
C9 C7 C10 C11 141.3(4) . . . . ?
C11 C5 C6 Br2 1.0(5) . . . . ?
C11 C5 C6 C1 179.0(3) . . . . ?
C12 N2 C16 C15 3.3(9) . . . . ?
C12 N2 C16 C17 -172.8(5) . . . . ?
C12 C13 C14 C15 -2.2(16) . . . . ?
C13 C14 C15 C16 1.7(16) . . . . ?
C14 C15 C16 N2 -2.2(12) . . . . ?
C14 C15 C16 C17 173.8(8) . . . . ?
C15 C16 C17 N1 153.6(6) . . . . ?
C16 N2 C12 C13 -3.8(9) . . . . ?
C16 N2 C12 C30 176.5(6) . . . . ?
C17 N1 C23 C22 -75.1(6) . . . . ?
C17 N1 C29 C28 71.9(5) . . . . ?
C18 N3 C22 C21 1.4(8) . . . . ?
C18 N3 C22 C23 -173.7(4) . . . . ?
C18 C19 C20 C21 0.3(13) . . . . ?
C19 C20 C21 C22 1.1(13) . . . . ?
C20 C21 C22 N3 -2.0(10) . . . . ?
C20 C21 C22 C23 172.9(7) . . . . ?
C21 C22 C23 N1 146.5(6) . . . . ?
C22 N3 C18 C19 0.0(7) . . . . ?
C22 N3 C18 C31 -179.6(5) . . . . ?
C23 N1 C17 C16 134.5(5) . . . . ?
C23 N1 C29 C28 -162.2(4) . . . . ?
C24 N4 C28 C27 0.2(8) . . . . ?
C24 N4 C28 C29 -180.0(5) . . . . ?
C24 C25 C26 C27 0.6(10) . . . . ?
C25 C26 C27 C28 -0.9(10) . . . . ?
C26 C27 C28 N4 0.5(9) . . . . ?
C26 C27 C28 C29 -179.3(6) . . . . ?
C27 C28 C29 N1 -144.1(5) . . . . ?
C28 N4 C24 C25 -0.5(7) . . . . ?
C28 N4 C24 C32 -178.9(5) . . . . ?
C29 N1 C17 C16 -99.0(6) . . . . ?
C29 N1 C23 C22 158.1(5) . . . . ?
C30 C12 C13 C14 -177.1(9) . . . . ?
C31 C18 C19 C20 178.8(7) . . . . ?
C32 C24 C25 C26 178.6(6) . . . . ?
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
-0.0002 -9.0000 -2.0012 0.0990 -0.9519 -0.0105
-10.0016 -0.0023 -10.9969 0.9992 -0.0242 -0.1385
12.9996 -3.9999 -6.0008 0.0250 -0.4937 0.8453
-12.9996 3.9999 6.0008 -0.0250 0.4937 -0.8453
0.0002 9.0000 2.0012 -0.0990 0.9519 0.0105
11.9999 6.0001 -3.9994 -0.0430 0.5662 0.8129
-15.0204 -0.0130 5.9975 0.0159 0.0808 -0.9854
10.0016 0.0023 10.9969 -0.9992 0.0242 0.1385
15.0204 0.0130 -5.9975 -0.0159 -0.0808 0.9854
-11.9999 -6.0001 3.9994 0.0430 -0.5662 -0.8129
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
_smtbx_masks_void_content
1 0.250 -0.386 0.250 747.4 95.1 ?
2 -0.250 -0.214 0.750 747.4 93.6 ?
