#------------------------------------------------------------------------------
#$Date: 2020-06-04 01:45:54 +0300 (Thu, 04 Jun 2020) $
#$Revision: 252572 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/50/4135047.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_4135047
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            'C69 H82 Br4 Co2 F12 N8 O7 P2'
_chemical_formula_weight         1862.86
_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                   26.1933(4)
_cell_length_b                   14.6636(2)
_cell_length_c                   20.6104(3)
_cell_measurement_reflns_used    18500
_cell_measurement_temperature    249.99(10)
_cell_measurement_theta_max      76.5270
_cell_measurement_theta_min      2.7220
_cell_volume                     7916.2(2)
_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      N~2~
_diffrn_ambient_temperature      249.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -74.00  24.00   0.50    6.00    --  -48.30  87.00 -82.00  196
  2  ω    -54.00  24.00   0.50    6.00    --  -48.30  38.00-180.00  156
  3  ω   -118.00 -82.00   0.50    6.00    --  -48.30-125.00 -30.00   72
  4  ω    -71.00 -20.00   0.50   30.00    --  -86.25  36.00 136.00  102
  5  ω     98.00 178.00   0.50   30.00    --  107.75 118.00  -4.00  160
  6  ω     99.00 165.00   0.50   30.00    --  107.75  87.00 -82.00  132
  7  ω     97.00 172.00   0.50   30.00    --  107.75  15.00-150.00  150
  8  ω     38.00  77.00   0.50   30.00    --  107.75 -45.00  60.00   78
  9  ω     35.00  71.00   0.50   30.00    --  107.75 -36.00 -20.00   72
 10  ω     36.00  72.00   0.50   30.00    --  107.75 -45.00-120.00   72
 11  ω     39.00 129.00   0.50   30.00    --  107.75 -77.00-120.00  180
 12  ω     90.00 115.00   0.50   30.00    --  107.75-125.00 120.00   50
 13  ω     60.00 109.00   0.50   30.00    --  107.75 -87.00 160.00   98
 14  ω     36.00  71.00   0.50   30.00    --  107.75 -30.00 120.00   70
 15  ω     35.00  71.00   0.50   30.00    --  107.75 -30.00 150.00   72
 16  ω     37.00  83.00   0.50   30.00    --  107.75-125.00 120.00   92
;
_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      0.0412626000
_diffrn_orient_matrix_UB_12      -0.0255959000
_diffrn_orient_matrix_UB_13      0.0501106000
_diffrn_orient_matrix_UB_21      0.0329739000
_diffrn_orient_matrix_UB_22      -0.0410578000
_diffrn_orient_matrix_UB_23      -0.0545857000
_diffrn_orient_matrix_UB_31      0.0258955000
_diffrn_orient_matrix_UB_32      0.0931387000
_diffrn_orient_matrix_UB_33      -0.0102617000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            48187
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.161
_diffrn_reflns_theta_min         2.728
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.746
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.312
_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    1.563
_exptl_crystal_description       prism
_exptl_crystal_F_000             3760
_exptl_crystal_recrystallization_method 'Crystallised from ethanol'
_exptl_crystal_size_max          0.314
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.048
_refine_diff_density_max         1.021
_refine_diff_density_min         -0.787
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         8369
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0574
_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)+(0.1088P)²+2.5624P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1842
_refine_ls_wR_factor_ref         0.1926
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6534
_reflns_number_total             8369
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c01073_si_014.cif
_cod_data_source_block           4a-3EtOH-250K
_cod_database_code               4135047
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C69 H82 Br4 Co2 N8 O7 P2 F12'
_chemical_oxdiff_usercomment
'dark green prism crystals from EtOH new crystal'
_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.
;
_shelx_estimated_absorpt_t_max   0.738
_shelx_estimated_absorpt_t_min   0.226
_reflns_odcompleteness_completeness 99.74
_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
 2.26241 with sigma of 0.001
 F6-F2 = F6-F3 = F6-F4 = F6-F5
 2.26241 with sigma of 0.001
 F2-F3 = F3-F5 = F5-F4 = F4-F2
 2.26241 with sigma of 0.001
 F1A-F2A = F1A-F3A = F1A-F4A = F1A-F5A
 2.26241 with sigma of 0.001
 F6A-F2A = F6A-F3A = F6A-F4A = F6A-F5A
 2.26241 with sigma of 0.001
 F2A-F3A = F3A-F5A = F5A-F4A = F4A-F2A
 2.26241 with sigma of 0.001
 F1B-F2B = F1B-F3B = F1B-F4B = F1B-F5B
 2.26241 with sigma of 0.001
 F6B-F2B = F6B-F3B = F6B-F4B = F6B-F5B
 2.26241 with sigma of 0.001
 F2B-F3B = F3B-F5B = F5B-F4B = F4B-F2B
 2.26241 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 1.768
_oxdiff_exptl_absorpt_empirical_full_min 0.578
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 0.19915(3) 0.13878(5) 0.50573(4) 0.1393(3) Uani 1 1 d . . . . .
Br2 Br 0.29522(2) 0.39030(3) 0.74015(2) 0.08169(17) Uani 1 1 d . . . . .
Co1 Co 0.36145(2) 0.32873(5) 0.51687(3) 0.0767(2) Uani 1 1 d . . . . .
O1 O 0.33253(10) 0.3552(2) 0.60451(14) 0.0819(7) Uani 1 1 d . . . . .
O2 O 0.29163(12) 0.2615(2) 0.50956(16) 0.0897(8) Uani 1 1 d . . . . .
N1 N 0.37969(15) 0.2839(3) 0.42425(16) 0.0885(10) Uani 1 1 d . . . . .
N2 N 0.43864(13) 0.3743(3) 0.51791(18) 0.0885(10) Uani 1 1 d . . . . .
N3 N 0.33356(13) 0.4441(3) 0.4611(2) 0.0858(9) Uani 1 1 d . . . . .
N4 N 0.39597(13) 0.1934(3) 0.53783(19) 0.0914(11) Uani 1 1 d . . . . .
C1 C 0.29125(12) 0.3107(3) 0.6167(2) 0.0696(8) Uani 1 1 d . . . . .
C2 C 0.26962(15) 0.2565(3) 0.5642(2) 0.0749(9) Uani 1 1 d . . . . .
C3 C 0.22551(17) 0.2036(3) 0.5782(2) 0.0852(11) Uani 1 1 d . . . . .
C4 C 0.20412(15) 0.2031(3) 0.6379(3) 0.0873(13) Uani 1 1 d . . . . .
C5 C 0.22451(13) 0.2583(2) 0.6877(2) 0.0738(9) Uani 1 1 d . . . . .
C6 C 0.26665(12) 0.3128(2) 0.6765(2) 0.0677(8) Uani 1 1 d . . . . .
C7 C 0.15762(18) 0.1503(4) 0.6628(3) 0.113(2) Uani 1 1 d . . . . .
C8 C 0.10889(19) 0.1940(6) 0.6343(4) 0.152(3) Uani 1 1 d . . . . .
H8A H 0.106721 0.257180 0.648013 0.228 Uiso 1 1 calc GR . . . .
H8B H 0.079133 0.161079 0.649633 0.228 Uiso 1 1 calc GR . . . .
H8C H 0.110214 0.191246 0.587297 0.228 Uiso 1 1 calc GR . . . .
C9 C 0.1610(3) 0.0474(4) 0.6459(4) 0.152(3) Uani 1 1 d . . . . .
H9A H 0.155597 0.039186 0.599689 0.228 Uiso 1 1 calc GR . . . .
H9B H 0.135073 0.014227 0.669768 0.228 Uiso 1 1 calc GR . . . .
H9C H 0.194506 0.024457 0.657582 0.228 Uiso 1 1 calc GR . . . .
C10 C 0.16191(17) 0.1640(4) 0.7365(3) 0.1067(19) Uani 1 1 d . . . . .
H10A H 0.178341 0.110834 0.756306 0.128 Uiso 1 1 calc R . . . .
H10B H 0.127788 0.170677 0.755434 0.128 Uiso 1 1 calc R . . . .
C11 C 0.19366(19) 0.250000 0.750000 0.0835(17) Uani 1 2 d S T P . .
C12 C 0.46651(18) 0.4080(5) 0.5679(3) 0.1108(17) Uani 1 1 d . . . . .
C13 C 0.5199(2) 0.4026(7) 0.5671(4) 0.154(3) Uani 1 1 d . . . . .
H13 H 0.539521 0.423944 0.602123 0.185 Uiso 1 1 calc R . . . .
C14 C 0.5427(2) 0.3651(9) 0.5135(5) 0.190(5) Uani 1 1 d . . . . .
H14 H 0.578502 0.361919 0.511677 0.228 Uiso 1 1 calc R . . . .
C15 C 0.5153(2) 0.3327(6) 0.4635(4) 0.143(3) Uani 1 1 d . . . . .
H15 H 0.531537 0.305832 0.427628 0.172 Uiso 1 1 calc R . . . .
C16 C 0.46350(17) 0.3396(4) 0.4657(3) 0.0969(14) Uani 1 1 d . . . . .
C17 C 0.4321(2) 0.3138(4) 0.4082(2) 0.1043(15) Uani 1 1 d . . . . .
H17A H 0.430053 0.366369 0.378923 0.125 Uiso 1 1 calc R . . . .
H17B H 0.449426 0.264535 0.384886 0.125 Uiso 1 1 calc R . . . .
C18 C 0.32114(16) 0.5291(4) 0.4806(3) 0.0987(15) Uani 1 1 d . . . . .
C19 C 0.3088(2) 0.5962(4) 0.4371(5) 0.124(2) Uani 1 1 d . . . . .
H19 H 0.299233 0.654579 0.451507 0.148 Uiso 1 1 calc R . . . .
C20 C 0.3107(3) 0.5768(6) 0.3728(5) 0.146(3) Uani 1 1 d . . . . .
H20 H 0.303279 0.622645 0.342373 0.175 Uiso 1 1 calc R . . . .
C21 C 0.3235(3) 0.4895(5) 0.3512(4) 0.136(2) Uani 1 1 d . . . . .
H21 H 0.324986 0.475512 0.306732 0.163 Uiso 1 1 calc R . . . .
C22 C 0.33385(19) 0.4253(4) 0.3975(3) 0.0973(13) Uani 1 1 d . . . . .
C23 C 0.3422(2) 0.3267(4) 0.3789(2) 0.1062(15) Uani 1 1 d . . . . .
H23A H 0.309747 0.293674 0.380840 0.127 Uiso 1 1 calc R . . . .
H23B H 0.355163 0.323267 0.334379 0.127 Uiso 1 1 calc R . . . .
C24 C 0.41743(16) 0.1587(5) 0.5921(3) 0.1081(18) Uani 1 1 d . . . . .
C25 C 0.4418(2) 0.0747(6) 0.5909(4) 0.134(3) Uani 1 1 d . . . . .
H25 H 0.456627 0.051768 0.629094 0.161 Uiso 1 1 calc R . . . .
C26 C 0.4444(2) 0.0257(6) 0.5363(5) 0.145(3) Uani 1 1 d . . . . .
H26 H 0.460562 -0.031484 0.536128 0.174 Uiso 1 1 calc R . . . .
C27 C 0.4228(2) 0.0605(5) 0.4797(4) 0.136(3) Uani 1 1 d . . . . .
H27 H 0.424816 0.027936 0.440475 0.163 Uiso 1 1 calc R . . . .
C28 C 0.39880(19) 0.1429(4) 0.4825(3) 0.0977(14) Uani 1 1 d . . . . .
C29 C 0.3740(2) 0.1841(4) 0.4248(3) 0.1053(15) Uani 1 1 d . . . . .
H29A H 0.389372 0.158752 0.385352 0.126 Uiso 1 1 calc R . . . .
H29B H 0.337660 0.168508 0.424708 0.126 Uiso 1 1 calc R . . . .
C30 C 0.4403(2) 0.4508(6) 0.6234(3) 0.142(3) Uani 1 1 d . . . . .
H30A H 0.440867 0.516586 0.618429 0.214 Uiso 1 1 calc GR . . . .
H30B H 0.457617 0.434165 0.663316 0.214 Uiso 1 1 calc GR . . . .
H30C H 0.405214 0.429837 0.625084 0.214 Uiso 1 1 calc GR . . . .
C31 C 0.3199(3) 0.5512(4) 0.5499(4) 0.128(2) Uani 1 1 d . . . . .
H31A H 0.304016 0.501506 0.573546 0.193 Uiso 1 1 calc GR . . . .
H31B H 0.300382 0.606631 0.556480 0.193 Uiso 1 1 calc GR . . . .
H31C H 0.354463 0.560013 0.565574 0.193 Uiso 1 1 calc GR . . . .
C32 C 0.4141(2) 0.2130(6) 0.6539(3) 0.139(3) Uani 1 1 d . . . . .
H32A H 0.421434 0.276594 0.644789 0.209 Uiso 1 1 calc GR . . . .
H32B H 0.438750 0.189807 0.684911 0.209 Uiso 1 1 calc GR . . . .
H32C H 0.380005 0.207702 0.671846 0.209 Uiso 1 1 calc GR . . . .
P1 P 0.46037(17) 0.4417(3) 0.2309(2) 0.1185(7) Uani 0.511(3) 1 d D . . A 1
F1 F 0.4859(3) 0.4029(5) 0.1660(3) 0.132(2) Uani 0.511(3) 1 d D . . A 1
F2 F 0.4238(3) 0.3544(4) 0.2341(4) 0.134(3) Uani 0.511(3) 1 d D . . A 1
F3 F 0.4186(2) 0.4943(5) 0.1883(4) 0.153(3) Uani 0.511(3) 1 d D . . A 1
F4 F 0.5021(3) 0.3891(5) 0.2734(4) 0.157(3) Uani 0.511(3) 1 d D . . A 1
F5 F 0.4969(2) 0.5290(4) 0.2277(3) 0.135(3) Uani 0.511(3) 1 d D . . A 1
F6 F 0.4348(3) 0.4805(5) 0.2957(3) 0.162(3) Uani 0.511(3) 1 d D . . A 1
P1A P 0.4665(2) 0.4338(4) 0.2303(3) 0.1185(7) Uani 0.364(3) 1 d D . . B 2
F1A F 0.4834(4) 0.3686(6) 0.1719(5) 0.132(2) Uani 0.364(3) 1 d D . . B 2
F2A F 0.4125(3) 0.3831(7) 0.2337(6) 0.134(3) Uani 0.364(3) 1 d D . . B 2
F3A F 0.4436(3) 0.5051(7) 0.1793(5) 0.153(3) Uani 0.364(3) 1 d D . . B 2
F4A F 0.4894(4) 0.3625(6) 0.2813(5) 0.157(3) Uani 0.364(3) 1 d D . . B 2
F5A F 0.5205(3) 0.4844(6) 0.2269(5) 0.135(3) Uani 0.364(3) 1 d D . . B 2
F6A F 0.4496(4) 0.4990(7) 0.2887(4) 0.162(3) Uani 0.364(3) 1 d D . . B 2
P1B P 0.4677(3) 0.4399(6) 0.2273(4) 0.1185(7) Uani 0.125(3) 1 d D . . C 3
F1B F 0.4780(6) 0.4131(11) 0.1532(5) 0.132(2) Uani 0.125(3) 1 d D . . C 3
F2B F 0.4076(3) 0.4395(12) 0.2139(8) 0.134(3) Uani 0.125(3) 1 d D . . C 3
F3B F 0.4701(6) 0.5456(7) 0.2086(8) 0.153(3) Uani 0.125(3) 1 d D . . C 3
F4B F 0.4653(7) 0.3341(7) 0.2461(8) 0.157(3) Uani 0.125(3) 1 d D . . C 3
F5B F 0.5279(4) 0.4402(11) 0.2408(8) 0.135(3) Uani 0.125(3) 1 d D . . C 3
F6B F 0.4574(6) 0.4666(11) 0.3014(5) 0.162(3) Uani 0.125(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
-9 0 11 0.0278
7 9 -1 0.1289
-11 -7 0 0.1130
10 -6 7 0.0996
-10 6 -7 0.0996
-15 -1 -6 0.0474
15 1 6 0.0474
9 0 -11 0.0205
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 79.88(12) . . ?
O1 Co1 N1 168.88(15) . . ?
O1 Co1 N2 106.86(13) . . ?
O1 Co1 N3 101.54(14) . . ?
O1 Co1 N4 98.74(14) . . ?
O2 Co1 N2 169.37(16) . . ?
O2 Co1 N3 92.01(14) . . ?
O2 Co1 N4 87.06(14) . . ?
N1 Co1 O2 89.17(15) . . ?
N1 Co1 N2 83.70(16) . . ?
N1 Co1 N3 80.62(15) . . ?
N1 Co1 N4 78.60(15) . . ?
N2 Co1 N3 94.59(15) . . ?
N2 Co1 N4 83.81(16) . . ?
N3 Co1 N4 159.21(15) . . ?
C1 O1 Co1 113.4(2) . . ?
C2 O2 Co1 111.2(2) . . ?
C17 N1 Co1 109.0(3) . . ?
C17 N1 C23 110.2(4) . . ?
C23 N1 Co1 106.9(3) . . ?
C29 N1 Co1 106.6(3) . . ?
C29 N1 C17 113.0(4) . . ?
C29 N1 C23 110.9(4) . . ?
C12 N2 Co1 129.3(3) . . ?
C12 N2 C16 118.7(4) . . ?
C16 N2 Co1 109.3(3) . . ?
C18 N3 Co1 130.0(4) . . ?
C22 N3 Co1 110.8(3) . . ?
C22 N3 C18 118.9(5) . . ?
C24 N4 Co1 131.8(4) . . ?
C24 N4 C28 117.7(5) . . ?
C28 N4 Co1 110.2(3) . . ?
O1 C1 C2 117.3(4) . . ?
O1 C1 C6 123.4(3) . . ?
C6 C1 C2 119.3(3) . . ?
O2 C2 C1 116.9(4) . . ?
O2 C2 C3 125.5(4) . . ?
C3 C2 C1 117.7(4) . . ?
C2 C3 Br1 114.2(4) . . ?
C4 C3 Br1 124.2(3) . . ?
C4 C3 C2 121.6(4) . . ?
C3 C4 C5 120.1(4) . . ?
C3 C4 C7 129.6(5) . . ?
C5 C4 C7 110.3(5) . . ?
C4 C5 C11 111.5(3) . . ?
C6 C5 C4 120.8(4) . . ?
C6 C5 C11 127.7(4) . . ?
C1 C6 Br2 116.4(2) . . ?
C5 C6 Br2 123.2(3) . . ?
C5 C6 C1 120.3(4) . . ?
C4 C7 C8 108.7(4) . . ?
C4 C7 C9 111.7(6) . . ?
C4 C7 C10 102.0(4) . . ?
C8 C7 C9 111.4(5) . . ?
C10 C7 C8 112.5(6) . . ?
C10 C7 C9 110.2(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 . . ?
C7 C10 C11 109.0(3) . . ?
H10A C10 H10B 108.3 . . ?
C11 C10 H10A 109.9 . . ?
C11 C10 H10B 109.9 . . ?
C5 C11 C5 115.8(4) 4_556 . ?
C5 C11 C10 112.0(2) . 4_556 ?
C5 C11 C10 101.6(3) 4_556 4_556 ?
C5 C11 C10 112.0(2) 4_556 . ?
C5 C11 C10 101.6(3) . . ?
C10 C11 C10 114.4(5) . 4_556 ?
N2 C12 C13 120.5(6) . . ?
N2 C12 C30 119.6(4) . . ?
C13 C12 C30 119.9(6) . . ?
C12 C13 H13 121.1 . . ?
C14 C13 C12 117.8(7) . . ?
C14 C13 H13 121.1 . . ?
C13 C14 H14 119.1 . . ?
C15 C14 C13 121.9(6) . . ?
C15 C14 H14 119.1 . . ?
C14 C15 H15 120.6 . . ?
C14 C15 C16 118.8(7) . . ?
C16 C15 H15 120.6 . . ?
N2 C16 C15 122.2(6) . . ?
N2 C16 C17 117.4(4) . . ?
C15 C16 C17 120.3(6) . . ?
N1 C17 C16 114.2(4) . . ?
N1 C17 H17A 108.7 . . ?
N1 C17 H17B 108.7 . . ?
C16 C17 H17A 108.7 . . ?
C16 C17 H17B 108.7 . . ?
H17A C17 H17B 107.6 . . ?
N3 C18 C19 121.7(6) . . ?
N3 C18 C31 120.0(5) . . ?
C19 C18 C31 118.3(6) . . ?
C18 C19 H19 120.7 . . ?
C20 C19 C18 118.7(7) . . ?
C20 C19 H19 120.7 . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C21 120.9(7) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 H21 121.4 . . ?
C22 C21 C20 117.1(7) . . ?
C22 C21 H21 121.4 . . ?
N3 C22 C21 122.7(6) . . ?
N3 C22 C23 116.5(4) . . ?
C21 C22 C23 120.7(6) . . ?
N1 C23 C22 109.8(4) . . ?
N1 C23 H23A 109.7 . . ?
N1 C23 H23B 109.7 . . ?
C22 C23 H23A 109.7 . . ?
C22 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
N4 C24 C25 120.7(6) . . ?
N4 C24 C32 118.5(6) . . ?
C25 C24 C32 120.8(6) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 C24 121.0(6) . . ?
C26 C25 H25 119.5 . . ?
C25 C26 H26 120.4 . . ?
C25 C26 C27 119.2(7) . . ?
C27 C26 H26 120.4 . . ?
C26 C27 H27 120.8 . . ?
C28 C27 C26 118.4(8) . . ?
C28 C27 H27 120.8 . . ?
N4 C28 C27 122.9(6) . . ?
N4 C28 C29 115.2(4) . . ?
C27 C28 C29 121.9(6) . . ?
N1 C29 C28 111.6(5) . . ?
N1 C29 H29A 109.3 . . ?
N1 C29 H29B 109.3 . . ?
C28 C29 H29A 109.3 . . ?
C28 C29 H29B 109.3 . . ?
H29A C29 H29B 108.0 . . ?
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 89.98(6) . . ?
F1 P1 F3 89.98(6) . . ?
F1 P1 F5 90.00(6) . . ?
F3 P1 F2 89.98(6) . . ?
F4 P1 F1 90.03(6) . . ?
F4 P1 F2 89.99(6) . . ?
F4 P1 F3 179.97(10) . . ?
F4 P1 F5 90.03(6) . . ?
F4 P1 F6 90.01(6) . . ?
F5 P1 F2 179.97(10) . . ?
F5 P1 F3 90.00(6) . . ?
F6 P1 F1 179.95(10) . . ?
F6 P1 F2 90.00(6) . . ?
F6 P1 F3 89.98(6) . . ?
F6 P1 F5 90.02(6) . . ?
F1A P1A F2A 89.98(6) . . ?
F1A P1A F3A 89.99(6) . . ?
F2A P1A F3A 89.98(6) . . ?
F4A P1A F1A 90.01(6) . . ?
F4A P1A F2A 90.00(6) . . ?
F4A P1A F3A 179.98(10) . . ?
F4A P1A F5A 90.01(6) . . ?
F4A P1A F6A 90.01(6) . . ?
F5A P1A F1A 90.01(6) . . ?
F5A P1A F2A 179.99(10) . . ?
F5A P1A F3A 90.01(6) . . ?
F6A P1A F1A 179.97(10) . . ?
F6A P1A F2A 89.99(6) . . ?
F6A P1A F3A 89.99(6) . . ?
F6A P1A F5A 90.01(6) . . ?
F1B P1B F3B 90.00(6) . . ?
F1B P1B F5B 90.00(6) . . ?
F2B P1B F1B 89.99(6) . . ?
F2B P1B F3B 90.00(6) . . ?
F2B P1B F5B 179.99(10) . . ?
F3B P1B F5B 90.00(6) . . ?
F4B P1B F1B 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) . . ?
F6B P1B F1B 179.99(10) . . ?
F6B P1B F2B 90.00(6) . . ?
F6B P1B F3B 90.00(6) . . ?
F6B P1B F5B 90.01(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 1.900(4) . ?
Br2 C6 1.889(4) . ?
Co1 O1 1.997(3) . ?
Co1 O2 2.083(3) . ?
Co1 N1 2.075(3) . ?
Co1 N2 2.130(3) . ?
Co1 N3 2.173(4) . ?
Co1 N4 2.222(4) . ?
O1 C1 1.288(4) . ?
O2 C2 1.268(5) . ?
N1 C17 1.479(6) . ?
N1 C23 1.493(6) . ?
N1 C29 1.470(7) . ?
N2 C12 1.356(7) . ?
N2 C16 1.357(6) . ?
N3 C18 1.349(7) . ?
N3 C22 1.339(7) . ?
N4 C24 1.352(6) . ?
N4 C28 1.362(7) . ?
C1 C2 1.456(5) . ?
C1 C6 1.392(5) . ?
C2 C3 1.422(6) . ?
C3 C4 1.352(7) . ?
C4 C5 1.413(6) . ?
C4 C7 1.532(6) . ?
C5 C6 1.382(5) . ?
C5 C11 1.521(5) . ?
C7 C8 1.544(7) . ?
C7 C9 1.552(10) . ?
C7 C10 1.536(9) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9C 0.9700 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 C11 1.536(6) . ?
C12 C13 1.402(8) . ?
C12 C30 1.475(9) . ?
C13 H13 0.9400 . ?
C13 C14 1.370(13) . ?
C14 H14 0.9400 . ?
C14 C15 1.343(12) . ?
C15 H15 0.9400 . ?
C15 C16 1.360(8) . ?
C16 C17 1.491(8) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C18 C19 1.370(9) . ?
C18 C31 1.465(9) . ?
C19 H19 0.9400 . ?
C19 C20 1.357(11) . ?
C20 H20 0.9400 . ?
C20 C21 1.395(11) . ?
C21 H21 0.9400 . ?
C21 C22 1.368(8) . ?
C22 C23 1.511(8) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C24 C25 1.388(10) . ?
C24 C32 1.504(10) . ?
C25 H25 0.9400 . ?
C25 C26 1.336(12) . ?
C26 H26 0.9400 . ?
C26 C27 1.393(10) . ?
C27 H27 0.9400 . ?
C27 C28 1.364(8) . ?
C28 C29 1.484(8) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 H30C 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 H31C 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 H32C 0.9700 . ?
P1 F1 1.5997(9) . ?
P1 F2 1.6000(9) . ?
P1 F3 1.6000(9) . ?
P1 F4 1.5994(9) . ?
P1 F5 1.5998(9) . ?
P1 F6 1.5995(9) . ?
P1A F1A 1.5997(9) . ?
P1A F2A 1.6000(9) . ?
P1A F3A 1.5999(9) . ?
P1A F4A 1.5996(9) . ?
P1A F5A 1.5998(9) . ?
P1A F6A 1.5996(9) . ?
P1B F1B 1.5998(9) . ?
P1B F2B 1.5999(9) . ?
P1B F3B 1.5998(9) . ?
P1B F4B 1.5998(9) . ?
P1B F5B 1.5998(9) . ?
P1B F6B 1.5997(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 3.2(7) . . . . ?
Co1 O1 C1 C2 -5.9(4) . . . . ?
Co1 O1 C1 C6 174.8(3) . . . . ?
Co1 O2 C2 C1 10.8(4) . . . . ?
Co1 O2 C2 C3 -169.9(3) . . . . ?
Co1 N1 C17 C16 18.6(5) . . . . ?
Co1 N1 C23 C22 42.1(5) . . . . ?
Co1 N1 C29 C28 -46.6(5) . . . . ?
Co1 N2 C12 C13 155.8(5) . . . . ?
Co1 N2 C12 C30 -24.3(9) . . . . ?
Co1 N2 C16 C15 -159.2(5) . . . . ?
Co1 N2 C16 C17 24.5(6) . . . . ?
Co1 N3 C18 C19 173.5(4) . . . . ?
Co1 N3 C18 C31 -7.4(6) . . . . ?
Co1 N3 C22 C21 -172.6(5) . . . . ?
Co1 N3 C22 C23 12.1(6) . . . . ?
Co1 N4 C24 C25 -172.6(4) . . . . ?
Co1 N4 C24 C32 7.7(7) . . . . ?
Co1 N4 C28 C27 173.4(5) . . . . ?
Co1 N4 C28 C29 -6.2(5) . . . . ?
O1 C1 C2 O2 -3.8(5) . . . . ?
O1 C1 C2 C3 176.9(4) . . . . ?
O1 C1 C6 Br2 2.9(5) . . . . ?
O1 C1 C6 C5 -175.4(4) . . . . ?
O2 C2 C3 Br1 -1.2(5) . . . . ?
O2 C2 C3 C4 -179.2(4) . . . . ?
N2 C12 C13 C14 2.1(13) . . . . ?
N2 C16 C17 N1 -30.2(7) . . . . ?
N3 C18 C19 C20 -2.0(9) . . . . ?
N3 C22 C23 N1 -37.0(7) . . . . ?
N4 C24 C25 C26 -0.4(8) . . . . ?
N4 C28 C29 N1 35.4(6) . . . . ?
C1 C2 C3 Br1 178.1(3) . . . . ?
C1 C2 C3 C4 0.1(6) . . . . ?
C2 C1 C6 Br2 -176.5(3) . . . . ?
C2 C1 C6 C5 5.3(5) . . . . ?
C2 C3 C4 C5 2.1(6) . . . . ?
C2 C3 C4 C7 -179.0(4) . . . . ?
C3 C4 C5 C6 -0.5(6) . . . . ?
C3 C4 C5 C11 178.0(3) . . . . ?
C3 C4 C7 C8 -73.3(8) . . . . ?
C3 C4 C7 C9 50.1(6) . . . . ?
C3 C4 C7 C10 167.8(5) . . . . ?
C4 C5 C6 Br2 178.7(3) . . . . ?
C4 C5 C6 C1 -3.2(5) . . . . ?
C4 C5 C11 C5 136.6(3) . . . 4_556 ?
C4 C5 C11 C10 15.0(4) . . . . ?
C4 C5 C11 C10 -107.5(4) . . . 4_556 ?
C4 C7 C10 C11 22.9(6) . . . . ?
C5 C4 C7 C8 105.7(6) . . . . ?
C5 C4 C7 C9 -131.0(4) . . . . ?
C5 C4 C7 C10 -13.3(5) . . . . ?
C6 C1 C2 O2 175.6(3) . . . . ?
C6 C1 C2 C3 -3.7(5) . . . . ?
C6 C5 C11 C5 -45.0(3) . . . 4_556 ?
C6 C5 C11 C10 -166.6(4) . . . . ?
C6 C5 C11 C10 70.8(5) . . . 4_556 ?
C7 C4 C5 C6 -179.6(4) . . . . ?
C7 C4 C5 C11 -1.1(4) . . . . ?
C7 C10 C11 C5 -147.6(4) . . . 4_556 ?
C7 C10 C11 C5 -23.4(5) . . . . ?
C7 C10 C11 C10 97.5(4) . . . 4_556 ?
C8 C7 C10 C11 -93.4(5) . . . . ?
C9 C7 C10 C11 141.6(5) . . . . ?
C11 C5 C6 Br2 0.4(5) . . . . ?
C11 C5 C6 C1 178.6(3) . . . . ?
C12 N2 C16 C15 3.8(9) . . . . ?
C12 N2 C16 C17 -172.5(5) . . . . ?
C12 C13 C14 C15 -1.2(16) . . . . ?
C13 C14 C15 C16 1.6(16) . . . . ?
C14 C15 C16 N2 -2.9(12) . . . . ?
C14 C15 C16 C17 173.3(8) . . . . ?
C15 C16 C17 N1 153.4(6) . . . . ?
C16 N2 C12 C13 -3.4(9) . . . . ?
C16 N2 C12 C30 176.6(6) . . . . ?
C17 N1 C23 C22 -76.2(5) . . . . ?
C17 N1 C29 C28 73.1(5) . . . . ?
C18 N3 C22 C21 2.0(8) . . . . ?
C18 N3 C22 C23 -173.4(4) . . . . ?
C18 C19 C20 C21 1.8(12) . . . . ?
C19 C20 C21 C22 0.1(12) . . . . ?
C20 C21 C22 N3 -2.1(10) . . . . ?
C20 C21 C22 C23 173.1(6) . . . . ?
C21 C22 C23 N1 147.6(6) . . . . ?
C22 N3 C18 C19 0.1(7) . . . . ?
C22 N3 C18 C31 179.2(5) . . . . ?
C23 N1 C17 C16 135.6(5) . . . . ?
C23 N1 C29 C28 -162.6(4) . . . . ?
C24 N4 C28 C27 -1.1(7) . . . . ?
C24 N4 C28 C29 179.3(5) . . . . ?
C24 C25 C26 C27 0.8(10) . . . . ?
C25 C26 C27 C28 -1.4(10) . . . . ?
C26 C27 C28 N4 1.5(9) . . . . ?
C26 C27 C28 C29 -178.9(6) . . . . ?
C27 C28 C29 N1 -144.2(5) . . . . ?
C28 N4 C24 C25 0.5(7) . . . . ?
C28 N4 C24 C32 -179.2(5) . . . . ?
C29 N1 C17 C16 -99.7(5) . . . . ?
C29 N1 C23 C22 157.9(5) . . . . ?
C30 C12 C13 C14 -177.8(9) . . . . ?
C31 C18 C19 C20 178.9(6) . . . . ?
C32 C24 C25 C26 179.3(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
-9.0078 -0.0001 11.0023 0.1796 -0.8976 -0.3462
7.0210 9.0127 -1.0338 0.0072 -0.0821 1.0319
-11.0044 -7.0009 0.0012 -0.2748 -0.0755 -0.9370
9.9879 -6.0003 7.0046 0.9167 0.1933 -0.3721
-9.9879 6.0003 -7.0046 -0.9167 -0.1933 0.3721
-14.9939 -1.0005 -6.0027 -0.8939 -0.1257 -0.4199
14.9939 1.0005 6.0027 0.8939 0.1257 0.4199
9.0078 0.0001 -11.0023 -0.1796 0.8976 0.3462
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 -0.098 0.250 750.6 156.8 '6 (C2 H6 O)'
2 -0.250 -0.363 0.750 750.6 155.3 '6 (C2 H6 O)'
