#------------------------------------------------------------------------------
#$Date: 2020-06-04 01:48:31 +0300 (Thu, 04 Jun 2020) $
#$Revision: 252577 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/50/4135052.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_4135052
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            'C68 H79 Br4 Co2 F12 N8 O6.5 P2'
_chemical_formula_weight         1839.83
_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                   26.0671(3)
_cell_length_b                   14.5259(2)
_cell_length_c                   20.4819(3)
_cell_measurement_reflns_used    18475
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      75.9260
_cell_measurement_theta_min      2.7440
_cell_volume                     7755.43(18)
_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      200.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω     54.00  80.00   0.50    4.79    --   48.30  74.00  81.00   52
  2  ω     89.00 176.00   0.50   24.00    --  107.75  74.00  81.00  174
  3  ω     97.00 167.00   0.50   24.00    --  107.75  15.00  90.00  140
  4  ω     97.00 155.00   0.50   24.00    --  107.75  15.00  60.00  116
  5  ω     91.00 177.00   0.50   24.00    --  107.75  77.00  90.00  172
  6  ω     90.00 115.00   0.50   24.00    --  107.75  77.00 -90.00   50
  7  ω    130.00 155.00   0.50   24.00    --  107.75  77.00 -90.00   50
  8  ω     97.00 171.00   0.50   24.00    --  107.75  15.00-180.00  148
  9  ω     83.00 108.00   0.50   24.00    --  107.75 -94.00  60.00   50
 10  ω     62.00  88.00   0.50   24.00    --  107.75 -63.00  79.00   52
 11  ω     36.00 105.00   0.50   24.00    --  107.75 -94.00 150.00  138
 12  ω     31.00  92.00   0.50    4.79    --   48.30-125.00  60.00  122
 13  ω     42.00  71.00   0.50   24.00    --  107.75 -30.00 -60.00   58
 14  ω     55.00  83.00   0.50   24.00    --  107.75 -61.00 -90.00   56
 15  ω     45.00  87.00   0.50   24.00    --  107.75 -87.00-152.00   84
 16  ω     47.00  72.00   0.50   24.00    --  107.75 -45.00-180.00   50
 17  ω     39.00  97.00   0.50   24.00    --  107.75 -94.00-180.00  116
 18  ω     47.00 117.00   0.50   24.00    --  107.75 -15.00 -90.00  140
 19  ω     39.00 107.00   0.50   24.00    --  107.75 -94.00 -60.00  136
 20  ω     43.00  70.00   0.50   24.00    --  107.75 -30.00 -30.00   54
 21  ω    -58.00  26.00   0.50    4.79    --  -48.30  19.00  30.00  168
 22  ω   -105.00 -74.00   0.50    4.79    --  -48.30-125.00-120.00   62
 23  ω   -141.00-116.00   0.50   24.00    --  -86.25 -87.00-152.00   50
 24  ω   -119.00 -71.00   0.50    4.79    --  -48.30-125.00  90.00   96
 25  ω   -111.00 -82.00   0.50    4.79    --  -48.30-125.00 120.00   58
;
_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      0.0365101000
_diffrn_orient_matrix_UB_12      -0.0061203000
_diffrn_orient_matrix_UB_13      0.0589616000
_diffrn_orient_matrix_UB_21      -0.0226470000
_diffrn_orient_matrix_UB_22      -0.0947000000
_diffrn_orient_matrix_UB_23      0.0178501000
_diffrn_orient_matrix_UB_31      0.0405692000
_diffrn_orient_matrix_UB_32      -0.0474803000
_diffrn_orient_matrix_UB_33      -0.0431034000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            64622
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.130
_diffrn_reflns_theta_min         2.744
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.873
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.232
_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    1.576
_exptl_crystal_description       prism
_exptl_crystal_F_000             3708
_exptl_crystal_recrystallization_method 'Crystallised from ethanol'
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.093
_exptl_crystal_size_min          0.031
_refine_diff_density_max         1.246
_refine_diff_density_min         -1.282
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         8248
_refine_ls_number_restraints     67
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.1021
_refine_ls_R_factor_gt           0.0869
_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)+(0.1555P)²+6.6562P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2723
_refine_ls_wR_factor_ref         0.2926
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6054
_reflns_number_total             8248
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c01073_si_010.cif
_cod_data_source_block           4a-2p5EtOH-200K
_cod_original_formula_sum        'C68 H79 Br4 Co2 F12 N8 O6.50 P2'
_cod_database_code               4135052
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C63 H64 Br4 Co2 N8 O4 P2 F12'
_chemical_oxdiff_usercomment     'dark green prism crystals from EtOH'
_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   0.815
_shelx_estimated_absorpt_t_min   0.224
_reflns_odcompleteness_completeness 99.85
_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
 2.26263 with sigma of 0.001
 F6-F2 = F6-F3 = F6-F4 = F6-F5
 2.26263 with sigma of 0.001
 F2-F3 = F3-F5 = F5-F4 = F4-F2
 2.26263 with sigma of 0.001
 F1A-F2A = F1A-F3A = F1A-F4A = F1A-F5A
 2.26263 with sigma of 0.001
 F6A-F2A = F6A-F3A = F6A-F4A = F6A-F5A
 2.26263 with sigma of 0.001
 F2A-F3A = F3A-F5A = F5A-F4A = F4A-F2A
 2.26263 with sigma of 0.001
 F1B-F2B = F1B-F3B = F1B-F4B = F1B-F5B
 2.26263 with sigma of 0.001
 F6B-F2B = F6B-F3B = F6B-F4B = F6B-F5B
 2.26263 with sigma of 0.001
 F2B-F3B = F3B-F5B = F5B-F4B = F4B-F2B
 2.26263 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(C8) \\sim Ueq, Uanis(C9) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
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 0.0001
 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 2.152
_oxdiff_exptl_absorpt_empirical_full_min 0.570
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 0.20020(6) 0.13874(8) 0.50401(9) 0.1971(8) Uani 1 1 d . . . . .
Br2 Br 0.29666(3) 0.39117(5) 0.74004(4) 0.1043(3) Uani 1 1 d . . . . .
Co1 Co 0.36200(3) 0.32785(8) 0.51626(5) 0.0913(4) Uani 1 1 d . . . . .
O1 O 0.33470(16) 0.3557(3) 0.6036(3) 0.1036(14) Uani 1 1 d . . . . .
O2 O 0.2931(2) 0.2608(4) 0.5078(4) 0.1185(18) Uani 1 1 d . . . . .
N1 N 0.3794(2) 0.2840(5) 0.4238(3) 0.1029(17) Uani 1 1 d . . . . .
N2 N 0.4388(2) 0.3737(5) 0.5182(3) 0.1046(18) Uani 1 1 d . . . . .
N3 N 0.33379(18) 0.4436(4) 0.4624(3) 0.0917(14) Uani 1 1 d . . . . .
N4 N 0.3961(2) 0.1942(5) 0.5380(3) 0.1072(18) Uani 1 1 d . . . . .
C1 C 0.2925(2) 0.3110(4) 0.6167(4) 0.0939(19) Uani 1 1 d . . . . .
C2 C 0.2714(3) 0.2572(4) 0.5634(5) 0.109(3) Uani 1 1 d . . . . .
C3 C 0.2270(4) 0.2045(5) 0.5777(6) 0.126(3) Uani 1 1 d . . . . .
C4 C 0.2052(3) 0.2031(5) 0.6375(6) 0.128(4) Uani 1 1 d . . . . .
C5 C 0.2255(2) 0.2588(4) 0.6882(5) 0.104(2) Uani 1 1 d . . . . .
C6 C 0.2678(2) 0.3133(4) 0.6767(4) 0.0890(16) Uani 1 1 d . . . . .
C7 C 0.1583(4) 0.1506(7) 0.6608(7) 0.170(6) Uani 1 1 d . . . . .
C8 C 0.1093(3) 0.1928(9) 0.6323(6) 0.162(4) Uani 1 1 d . U . . .
H8A H 0.1048 0.2553 0.6494 0.243 Uiso 1 1 calc GR . . . .
H8B H 0.0797 0.1550 0.6446 0.243 Uiso 1 1 calc GR . . . .
H8C H 0.1120 0.1952 0.5846 0.243 Uiso 1 1 calc GR . . . .
C9 C 0.1610(5) 0.0458(7) 0.6441(6) 0.166(4) Uani 1 1 d . U . . .
H9A H 0.1556 0.0372 0.5971 0.250 Uiso 1 1 calc GR . . . .
H9B H 0.1342 0.0129 0.6683 0.250 Uiso 1 1 calc GR . . . .
H9C H 0.1947 0.0216 0.6564 0.250 Uiso 1 1 calc GR . . . .
C10 C 0.1619(3) 0.1640(7) 0.7365(7) 0.163(5) Uani 1 1 d . . . . .
H10A H 0.1272 0.1719 0.7553 0.195 Uiso 1 1 calc R . . . .
H10B H 0.1779 0.1093 0.7569 0.195 Uiso 1 1 calc R . . . .
C11 C 0.1946(3) 0.2500 0.7500 0.129(5) Uani 1 2 d S T P . .
C12 C 0.4660(3) 0.4082(9) 0.5674(4) 0.141(4) Uani 1 1 d . . . . .
C13 C 0.5201(4) 0.4009(13) 0.5692(7) 0.208(8) Uani 1 1 d . . . . .
H13 H 0.5395 0.4217 0.6056 0.250 Uiso 1 1 calc R . . . .
C14 C 0.5432(4) 0.3615(15) 0.5147(8) 0.219(9) Uani 1 1 d . . . . .
H14 H 0.5796 0.3561 0.5136 0.263 Uiso 1 1 calc R . . . .
C15 C 0.5160(4) 0.3310(11) 0.4638(7) 0.180(6) Uani 1 1 d . . . . .
H15 H 0.5327 0.3047 0.4270 0.216 Uiso 1 1 calc R . . . .
C16 C 0.4636(3) 0.3384(7) 0.4655(4) 0.119(3) Uani 1 1 d . . . . .
C17 C 0.4306(3) 0.3135(7) 0.4082(3) 0.116(2) Uani 1 1 d . . . . .
H17A H 0.4283 0.3676 0.3789 0.139 Uiso 1 1 calc R . . . .
H17B H 0.4478 0.2636 0.3835 0.139 Uiso 1 1 calc R . . . .
C18 C 0.3210(2) 0.5295(5) 0.4833(4) 0.100(2) Uani 1 1 d . . . . .
C19 C 0.3078(3) 0.5972(6) 0.4394(7) 0.129(3) Uani 1 1 d . . . . .
H19 H 0.2980 0.6565 0.4545 0.155 Uiso 1 1 calc R . . . .
C20 C 0.3088(4) 0.5789(8) 0.3755(8) 0.152(4) Uani 1 1 d . . . . .
H20 H 0.3010 0.6257 0.3447 0.182 Uiso 1 1 calc R . . . .
C21 C 0.3212(5) 0.4918(8) 0.3548(6) 0.150(4) Uani 1 1 d . . . . .
H21 H 0.3215 0.4774 0.3095 0.180 Uiso 1 1 calc R . . . .
C22 C 0.3331(3) 0.4268(6) 0.3993(4) 0.108(2) Uani 1 1 d . . . . .
C23 C 0.3419(4) 0.3272(6) 0.3794(4) 0.121(3) Uani 1 1 d . . . . .
H23A H 0.3091 0.2930 0.3812 0.146 Uiso 1 1 calc R . . . .
H23B H 0.3549 0.3248 0.3341 0.146 Uiso 1 1 calc R . . . .
C24 C 0.4170(3) 0.1613(8) 0.5937(4) 0.129(3) Uani 1 1 d . . . . .
C25 C 0.4417(3) 0.0754(11) 0.5928(6) 0.159(5) Uani 1 1 d . . . . .
H25 H 0.4564 0.0524 0.6320 0.191 Uiso 1 1 calc R . . . .
C26 C 0.4451(3) 0.0238(9) 0.5372(6) 0.148(4) Uani 1 1 d . . . . .
H26 H 0.4625 -0.0337 0.5367 0.178 Uiso 1 1 calc R . . . .
C27 C 0.4224(3) 0.0587(7) 0.4818(5) 0.129(3) Uani 1 1 d . . . . .
H27 H 0.4233 0.0241 0.4425 0.155 Uiso 1 1 calc R . . . .
C28 C 0.3984(3) 0.1432(6) 0.4827(4) 0.108(2) Uani 1 1 d . . . . .
C29 C 0.3742(4) 0.1829(6) 0.4246(4) 0.114(2) Uani 1 1 d . . . . .
H29A H 0.3374 0.1662 0.4240 0.136 Uiso 1 1 calc R . . . .
H29B H 0.3904 0.1569 0.3850 0.136 Uiso 1 1 calc R . . . .
C30 C 0.4399(4) 0.4528(10) 0.6253(5) 0.172(5) Uani 1 1 d . . . . .
H30A H 0.4418 0.5199 0.6210 0.258 Uiso 1 1 calc GR . . . .
H30B H 0.4570 0.4337 0.6656 0.258 Uiso 1 1 calc GR . . . .
H30C H 0.4038 0.4337 0.6266 0.258 Uiso 1 1 calc GR . . . .
C31 C 0.3217(4) 0.5516(7) 0.5544(5) 0.140(3) Uani 1 1 d . . . . .
H31A H 0.3017 0.5054 0.5783 0.211 Uiso 1 1 calc GR . . . .
H31B H 0.3066 0.6126 0.5614 0.211 Uiso 1 1 calc GR . . . .
H31C H 0.3571 0.5514 0.5703 0.211 Uiso 1 1 calc GR . . . .
C32 C 0.4137(4) 0.2159(11) 0.6559(4) 0.167(5) Uani 1 1 d . . . . .
H32A H 0.4268 0.2782 0.6484 0.250 Uiso 1 1 calc GR . . . .
H32B H 0.4343 0.1857 0.6898 0.250 Uiso 1 1 calc GR . . . .
H32C H 0.3779 0.2192 0.6702 0.250 Uiso 1 1 calc GR . . . .
P1 P 0.45928(17) 0.4430(3) 0.2328(2) 0.1221(10) Uani 0.562(3) 1 d D . . A 1
F1 F 0.4195(2) 0.3592(4) 0.2346(3) 0.124(3) Uani 0.562(3) 1 d D . . A 1
F2 F 0.4974(2) 0.3866(4) 0.2791(3) 0.141(3) Uani 0.562(3) 1 d D . . A 1
F3 F 0.4323(3) 0.4869(5) 0.2957(3) 0.158(3) Uani 0.562(3) 1 d D . . A 1
F4 F 0.4862(2) 0.3992(5) 0.1699(3) 0.134(3) Uani 0.562(3) 1 d D . . A 1
F5 F 0.4211(2) 0.4995(5) 0.1865(3) 0.148(3) Uani 0.562(3) 1 d D . . A 1
F6 F 0.4991(3) 0.5269(4) 0.2310(3) 0.170(6) Uani 0.562(3) 1 d D . . A 1
P1A P 0.4663(3) 0.4324(5) 0.2245(4) 0.1221(10) Uani 0.307(3) 1 d D . . B 2
F1A F 0.4100(3) 0.3885(9) 0.2254(7) 0.124(3) Uani 0.307(3) 1 d D . . B 2
F2A F 0.4856(5) 0.3544(7) 0.2739(6) 0.141(3) Uani 0.307(3) 1 d D . . B 2
F3A F 0.4513(5) 0.4966(8) 0.2851(5) 0.158(3) Uani 0.307(3) 1 d D . . B 2
F4A F 0.4813(5) 0.3682(8) 0.1640(5) 0.134(3) Uani 0.307(3) 1 d D . . B 2
F5A F 0.4469(4) 0.5104(8) 0.1752(6) 0.148(3) Uani 0.307(3) 1 d D . . B 2
F6A F 0.5226(3) 0.4763(8) 0.2237(6) 0.170(6) Uani 0.307(3) 1 d D . . B 2
P1B P 0.4656(4) 0.4454(7) 0.2294(5) 0.1221(10) Uani 0.131(3) 1 d D . . C 3
F1B F 0.4450(6) 0.3443(8) 0.2460(9) 0.124(3) Uani 0.131(3) 1 d D . . C 3
F2B F 0.5216(4) 0.4166(12) 0.2541(8) 0.141(3) Uani 0.131(3) 1 d D . . C 3
F3B F 0.4512(7) 0.4785(12) 0.3016(6) 0.158(3) Uani 0.131(3) 1 d D . . C 3
F4B F 0.4800(7) 0.4122(12) 0.1571(5) 0.134(3) Uani 0.131(3) 1 d D . . C 3
F5B F 0.4097(4) 0.4742(12) 0.2046(8) 0.148(3) Uani 0.131(3) 1 d D . . C 3
F6B F 0.4863(7) 0.5464(8) 0.2127(9) 0.170(6) Uani 0.131(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
13 1 -9 0.0552
10 0 11 0.0164
13 -4 -6 0.0999
-10 0 -11 0.0144
13 0 -9 0.0527
-8 7 5 0.1320
-13 0 9 0.0371
-7 -8 6 0.1126
0 -9 1 0.1430
9 -7 -6 0.1254
-1 9 0 0.1627
7 7 -6 0.1369
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 81.8(2) . . ?
O1 Co1 N1 169.9(2) . . ?
O1 Co1 N2 105.2(2) . . ?
O1 Co1 N3 100.5(2) . . ?
O1 Co1 N4 98.4(2) . . ?
O2 Co1 N2 169.2(3) . . ?
O2 Co1 N3 91.6(2) . . ?
O2 Co1 N4 87.2(2) . . ?
N1 Co1 O2 88.1(3) . . ?
N1 Co1 N2 84.6(3) . . ?
N1 Co1 N3 81.0(2) . . ?
N1 Co1 N4 79.7(2) . . ?
N2 Co1 N3 95.0(2) . . ?
N2 Co1 N4 83.7(3) . . ?
N3 Co1 N4 160.7(2) . . ?
C1 O1 Co1 113.0(4) . . ?
C2 O2 Co1 109.4(4) . . ?
C17 N1 Co1 108.6(5) . . ?
C17 N1 C23 110.5(7) . . ?
C17 N1 C29 112.5(6) . . ?
C23 N1 Co1 107.0(4) . . ?
C23 N1 C29 111.7(7) . . ?
C29 N1 Co1 106.2(5) . . ?
C12 N2 Co1 129.6(5) . . ?
C12 N2 C16 119.5(7) . . ?
C16 N2 Co1 108.5(6) . . ?
C18 N3 Co1 130.0(5) . . ?
C22 N3 Co1 111.4(5) . . ?
C22 N3 C18 118.4(7) . . ?
C24 N4 Co1 130.6(7) . . ?
C24 N4 C28 119.6(8) . . ?
C28 N4 Co1 109.6(5) . . ?
O1 C1 C2 115.6(8) . . ?
O1 C1 C6 124.2(6) . . ?
C6 C1 C2 120.2(6) . . ?
O2 C2 C1 118.9(7) . . ?
O2 C2 C3 124.7(8) . . ?
C3 C2 C1 116.4(10) . . ?
C2 C3 Br1 113.8(9) . . ?
C4 C3 Br1 123.6(7) . . ?
C4 C3 C2 122.6(8) . . ?
C3 C4 C5 119.8(7) . . ?
C3 C4 C7 129.2(10) . . ?
C5 C4 C7 110.9(11) . . ?
C4 C5 C11 111.5(6) . . ?
C6 C5 C4 120.1(9) . . ?
C6 C5 C11 128.4(7) . . ?
C1 C6 Br2 116.1(4) . . ?
C5 C6 Br2 123.3(6) . . ?
C5 C6 C1 120.6(7) . . ?
C4 C7 C8 110.5(7) . . ?
C4 C7 C9 112.6(12) . . ?
C4 C7 C10 101.6(8) . . ?
C8 C7 C9 110.1(9) . . ?
C8 C7 C10 112.2(12) . . ?
C9 C7 C10 109.6(7) . . ?
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 110.1 . . ?
C7 C10 H10B 110.1 . . ?
H10A C10 H10B 108.4 . . ?
C11 C10 C7 108.2(6) . . ?
C11 C10 H10A 110.1 . . ?
C11 C10 H10B 110.1 . . ?
C5 C11 C5 115.3(7) 4_556 . ?
C5 C11 C10 102.4(6) 4_556 4_556 ?
C5 C11 C10 102.4(6) . . ?
C5 C11 C10 112.2(4) 4_556 . ?
C5 C11 C10 112.2(4) . 4_556 ?
C10 C11 C10 112.7(9) . 4_556 ?
N2 C12 C13 121.5(11) . . ?
N2 C12 C30 121.0(7) . . ?
C13 C12 C30 117.4(10) . . ?
C12 C13 H13 121.9 . . ?
C14 C13 C12 116.2(11) . . ?
C14 C13 H13 121.9 . . ?
C13 C14 H14 119.0 . . ?
C15 C14 C13 122.1(9) . . ?
C15 C14 H14 119.0 . . ?
C14 C15 H15 120.5 . . ?
C14 C15 C16 119.0(12) . . ?
C16 C15 H15 120.5 . . ?
N2 C16 C15 121.6(11) . . ?
N2 C16 C17 116.1(6) . . ?
C15 C16 C17 122.2(10) . . ?
N1 C17 C16 115.4(6) . . ?
N1 C17 H17A 108.4 . . ?
N1 C17 H17B 108.4 . . ?
C16 C17 H17A 108.4 . . ?
C16 C17 H17B 108.4 . . ?
H17A C17 H17B 107.5 . . ?
N3 C18 C19 120.7(8) . . ?
N3 C18 C31 120.1(8) . . ?
C19 C18 C31 119.1(8) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 C18 119.5(9) . . ?
C20 C19 H19 120.2 . . ?
C19 C20 H20 120.3 . . ?
C19 C20 C21 119.4(11) . . ?
C21 C20 H20 120.3 . . ?
C20 C21 H21 120.3 . . ?
C22 C21 C20 119.4(11) . . ?
C22 C21 H21 120.3 . . ?
N3 C22 C21 122.5(8) . . ?
N3 C22 C23 115.9(7) . . ?
C21 C22 C23 121.3(8) . . ?
N1 C23 C22 109.9(6) . . ?
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 119.2(10) . . ?
N4 C24 C32 120.4(10) . . ?
C25 C24 C32 120.3(10) . . ?
C24 C25 H25 119.1 . . ?
C26 C25 C24 121.9(9) . . ?
C26 C25 H25 119.1 . . ?
C25 C26 H26 121.4 . . ?
C25 C26 C27 117.2(10) . . ?
C27 C26 H26 121.4 . . ?
C26 C27 H27 119.6 . . ?
C26 C27 C28 120.8(10) . . ?
C28 C27 H27 119.6 . . ?
N4 C28 C27 121.3(8) . . ?
N4 C28 C29 116.4(7) . . ?
C27 C28 C29 122.3(8) . . ?
N1 C29 H29A 109.4 . . ?
N1 C29 H29B 109.4 . . ?
C28 C29 N1 111.2(7) . . ?
C28 C29 H29A 109.4 . . ?
C28 C29 H29B 109.4 . . ?
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 F5 89.98(6) . . ?
F2 P1 F1 89.99(6) . . ?
F2 P1 F3 90.01(6) . . ?
F2 P1 F5 179.98(10) . . ?
F3 P1 F1 89.98(6) . . ?
F3 P1 F5 89.98(6) . . ?
F4 P1 F1 90.00(6) . . ?
F4 P1 F2 90.03(6) . . ?
F4 P1 F3 179.95(10) . . ?
F4 P1 F5 89.98(6) . . ?
F4 P1 F6 90.02(6) . . ?
F6 P1 F1 179.98(10) . . ?
F6 P1 F2 90.01(6) . . ?
F6 P1 F3 90.00(6) . . ?
F6 P1 F5 90.01(6) . . ?
F2A P1A F1A 90.00(6) . . ?
F2A P1A F4A 90.01(6) . . ?
F2A P1A F5A 179.99(10) . . ?
F3A P1A F1A 89.99(6) . . ?
F3A P1A F2A 90.01(6) . . ?
F3A P1A F4A 179.98(10) . . ?
F3A P1A F5A 89.99(6) . . ?
F4A P1A F1A 89.99(6) . . ?
F4A P1A F5A 89.99(6) . . ?
F5A P1A F1A 89.99(6) . . ?
F6A P1A F1A 180.00(10) . . ?
F6A P1A F2A 90.00(6) . . ?
F6A P1A F3A 90.01(6) . . ?
F6A P1A F4A 90.01(6) . . ?
F6A P1A F5A 90.01(6) . . ?
F1B P1B F5B 90.00(6) . . ?
F2B P1B F1B 90.00(6) . . ?
F2B P1B F3B 90.00(6) . . ?
F2B P1B F5B 180.00(10) . . ?
F3B P1B F1B 90.00(6) . . ?
F3B P1B F5B 90.00(6) . . ?
F4B P1B F1B 90.00(6) . . ?
F4B P1B F2B 90.01(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 90.00(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 1.917(9) . ?
Br2 C6 1.878(7) . ?
Co1 O1 1.966(5) . ?
Co1 O2 2.052(6) . ?
Co1 N1 2.048(5) . ?
Co1 N2 2.111(5) . ?
Co1 N3 2.141(6) . ?
Co1 N4 2.181(7) . ?
O1 C1 1.305(8) . ?
O2 C2 1.272(12) . ?
N1 C17 1.438(11) . ?
N1 C23 1.474(9) . ?
N1 C29 1.476(11) . ?
N2 C12 1.331(11) . ?
N2 C16 1.358(10) . ?
N3 C18 1.361(9) . ?
N3 C22 1.316(10) . ?
N4 C24 1.352(10) . ?
N4 C28 1.353(11) . ?
C1 C2 1.452(10) . ?
C1 C6 1.388(10) . ?
C2 C3 1.419(13) . ?
C3 C4 1.351(15) . ?
C4 C5 1.420(13) . ?
C4 C7 1.517(12) . ?
C5 C6 1.377(8) . ?
C5 C11 1.505(10) . ?
C7 C8 1.533(12) . ?
C7 C9 1.562(17) . ?
C7 C10 1.57(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.537(10) . ?
C11 C5 1.505(10) 4_556 ?
C11 C10 1.537(10) 4_556 ?
C12 C13 1.414(15) . ?
C12 C30 1.513(15) . ?
C13 H13 0.9500 . ?
C13 C14 1.39(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.34(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.371(12) . ?
C16 C17 1.500(12) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.376(14) . ?
C18 C31 1.491(13) . ?
C19 H19 0.9500 . ?
C19 C20 1.337(16) . ?
C20 H20 0.9500 . ?
C20 C21 1.373(16) . ?
C21 H21 0.9500 . ?
C21 C22 1.348(12) . ?
C22 C23 1.520(11) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.404(17) . ?
C24 C32 1.504(15) . ?
C25 H25 0.9500 . ?
C25 C26 1.366(18) . ?
C26 H26 0.9500 . ?
C26 C27 1.375(13) . ?
C27 H27 0.9500 . ?
C27 C28 1.378(12) . ?
C28 C29 1.465(11) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
P1 F1 1.6001(9) . ?
P1 F2 1.5997(9) . ?
P1 F3 1.5999(9) . ?
P1 F4 1.5997(9) . ?
P1 F5 1.6002(9) . ?
P1 F6 1.5998(9) . ?
P1A F1A 1.6001(9) . ?
P1A F2A 1.5998(9) . ?
P1A F3A 1.5999(9) . ?
P1A F4A 1.5999(9) . ?
P1A F5A 1.6000(9) . ?
P1A F6A 1.5998(9) . ?
P1B F1B 1.5999(9) . ?
P1B F2B 1.5999(9) . ?
P1B F3B 1.5999(9) . ?
P1B F4B 1.5999(9) . ?
P1B F5B 1.6000(9) . ?
P1B F6B 1.5999(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(5) . . . . ?
Br1 C3 C4 C7 2.0(12) . . . . ?
Co1 O1 C1 C2 -5.6(7) . . . . ?
Co1 O1 C1 C6 174.9(5) . . . . ?
Co1 O2 C2 C1 10.3(7) . . . . ?
Co1 O2 C2 C3 -170.4(5) . . . . ?
Co1 N1 C17 C16 19.1(9) . . . . ?
Co1 N1 C23 C22 41.3(9) . . . . ?
Co1 N1 C29 C28 -44.9(7) . . . . ?
Co1 N2 C12 C13 153.9(9) . . . . ?
Co1 N2 C12 C30 -23.3(16) . . . . ?
Co1 N2 C16 C15 -159.0(9) . . . . ?
Co1 N2 C16 C17 24.6(9) . . . . ?
Co1 N3 C18 C19 174.2(5) . . . . ?
Co1 N3 C18 C31 -5.4(9) . . . . ?
Co1 N3 C22 C21 -173.9(8) . . . . ?
Co1 N3 C22 C23 11.2(9) . . . . ?
Co1 N4 C24 C25 -173.0(6) . . . . ?
Co1 N4 C24 C32 7.2(11) . . . . ?
Co1 N4 C28 C27 174.4(7) . . . . ?
Co1 N4 C28 C29 -5.5(9) . . . . ?
O1 C1 C2 O2 -3.6(9) . . . . ?
O1 C1 C2 C3 177.0(6) . . . . ?
O1 C1 C6 Br2 3.2(8) . . . . ?
O1 C1 C6 C5 -175.2(6) . . . . ?
O2 C2 C3 Br1 -1.3(9) . . . . ?
O2 C2 C3 C4 -179.8(7) . . . . ?
N2 C12 C13 C14 4(2) . . . . ?
N2 C16 C17 N1 -30.9(12) . . . . ?
N3 C18 C19 C20 -1.8(13) . . . . ?
N3 C22 C23 N1 -35.9(11) . . . . ?
N4 C24 C25 C26 -0.1(13) . . . . ?
N4 C28 C29 N1 34.0(10) . . . . ?
C1 C2 C3 Br1 178.1(5) . . . . ?
C1 C2 C3 C4 -0.5(10) . . . . ?
C2 C1 C6 Br2 -176.3(5) . . . . ?
C2 C1 C6 C5 5.4(9) . . . . ?
C2 C3 C4 C5 2.7(11) . . . . ?
C2 C3 C4 C7 -179.6(7) . . . . ?
C3 C4 C5 C6 -0.9(10) . . . . ?
C3 C4 C5 C11 177.8(6) . . . . ?
C3 C4 C7 C8 -72.1(15) . . . . ?
C3 C4 C7 C9 51.5(11) . . . . ?
C3 C4 C7 C10 168.6(8) . . . . ?
C4 C5 C6 Br2 178.7(5) . . . . ?
C4 C5 C6 C1 -3.1(9) . . . . ?
C4 C5 C11 C5 136.4(5) . . . 4_556 ?
C4 C5 C11 C10 -106.8(7) . . . 4_556 ?
C4 C5 C11 C10 14.3(7) . . . . ?
C4 C7 C10 C11 22.3(10) . . . . ?
C5 C4 C7 C8 105.7(11) . . . . ?
C5 C4 C7 C9 -130.7(9) . . . . ?
C5 C4 C7 C10 -13.6(9) . . . . ?
C6 C1 C2 O2 175.8(6) . . . . ?
C6 C1 C2 C3 -3.6(9) . . . . ?
C6 C5 C11 C5 -45.0(5) . . . 4_556 ?
C6 C5 C11 C10 71.8(9) . . . 4_556 ?
C6 C5 C11 C10 -167.1(6) . . . . ?
C7 C4 C5 C6 -179.0(6) . . . . ?
C7 C4 C5 C11 -0.3(8) . . . . ?
C7 C10 C11 C5 -22.6(8) . . . . ?
C7 C10 C11 C5 -146.8(7) . . . 4_556 ?
C7 C10 C11 C10 98.2(7) . . . 4_556 ?
C8 C7 C10 C11 -95.7(8) . . . . ?
C9 C7 C10 C11 141.7(8) . . . . ?
C11 C5 C6 Br2 0.2(9) . . . . ?
C11 C5 C6 C1 178.4(5) . . . . ?
C12 N2 C16 C15 4.9(15) . . . . ?
C12 N2 C16 C17 -171.5(9) . . . . ?
C12 C13 C14 C15 -1(3) . . . . ?
C13 C14 C15 C16 0(3) . . . . ?
C14 C15 C16 N2 -1.6(19) . . . . ?
C14 C15 C16 C17 174.6(13) . . . . ?
C15 C16 C17 N1 152.7(10) . . . . ?
C16 N2 C12 C13 -6.2(16) . . . . ?
C16 N2 C12 C30 176.6(10) . . . . ?
C17 N1 C23 C22 -76.7(9) . . . . ?
C17 N1 C29 C28 73.8(8) . . . . ?
C18 N3 C22 C21 1.3(12) . . . . ?
C18 N3 C22 C23 -173.5(7) . . . . ?
C18 C19 C20 C21 2.4(16) . . . . ?
C19 C20 C21 C22 -1.2(18) . . . . ?
C20 C21 C22 N3 -0.7(16) . . . . ?
C20 C21 C22 C23 173.8(10) . . . . ?
C21 C22 C23 N1 149.2(9) . . . . ?
C22 N3 C18 C19 -0.1(10) . . . . ?
C22 N3 C18 C31 -179.6(7) . . . . ?
C23 N1 C17 C16 136.1(7) . . . . ?
C23 N1 C29 C28 -161.2(7) . . . . ?
C24 N4 C28 C27 -1.0(12) . . . . ?
C24 N4 C28 C29 179.0(7) . . . . ?
C24 C25 C26 C27 -1.3(14) . . . . ?
C25 C26 C27 C28 1.6(13) . . . . ?
C26 C27 C28 N4 -0.5(13) . . . . ?
C26 C27 C28 C29 179.5(8) . . . . ?
C27 C28 C29 N1 -145.9(8) . . . . ?
C28 N4 C24 C25 1.3(11) . . . . ?
C28 N4 C24 C32 -178.5(8) . . . . ?
C29 N1 C17 C16 -98.2(8) . . . . ?
C29 N1 C23 C22 157.1(7) . . . . ?
C30 C12 C13 C14 -178.5(14) . . . . ?
C31 C18 C19 C20 177.7(9) . . . . ?
C32 C24 C25 C26 179.6(9) . . . . ?
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
13.0008 1.0006 -9.0017 -0.0622 -0.5499 0.8679
10.0000 -0.0000 11.0002 1.0137 -0.0301 -0.0685
13.0011 -3.9996 -6.0013 0.1453 -0.0228 0.9760
-10.0000 0.0000 -11.0002 -1.0137 0.0301 0.0685
13.0009 0.0006 -9.0016 -0.0561 -0.4552 0.9154
-8.0011 6.9999 5.0009 -0.0401 -0.3924 -0.8725
-13.0009 -0.0006 9.0016 0.0561 0.4552 -0.9154
-6.9999 -8.0007 6.0011 0.1472 1.0233 -0.1628
0.0006 -9.0004 1.0002 0.1141 0.8702 0.3843
9.0012 -6.9998 -6.0010 0.0176 0.3519 0.9562
-1.0007 9.0003 -0.0001 -0.0916 -0.8297 -0.4679
7.0000 7.0006 -6.0011 -0.1411 -0.9286 0.2103
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 -0.783 0.250 719.7 139.2 '2.5(C2 H6 O)'
2 -0.250 -0.953 0.750 719.7 137.7 '2.5(C2 H6 O)'
