#------------------------------------------------------------------------------
#$Date: 2016-04-04 14:40:13 +0300 (Mon, 04 Apr 2016) $
#$Revision: 181430 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/49/4124943.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_4124943
loop_
_publ_author_name
'Ullman, Andrew M.'
'Brodsky, Casey N.'
'Li, Nancy'
'Zheng, Shao-Liang'
'Nocera, Daniel G.'
_publ_section_title
;
 Probing Edge Site Reactivity of Oxidic Cobalt Water Oxidation Catalysts.
;
_journal_issue                   12
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4229
_journal_paper_doi               10.1021/jacs.6b00762
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety
'C16 H16 Co N3 O2, C16 H15 Co N3 O2, 2.5(F6 P), 1.88(O), H2 O, F1.38 P0.5, 1.62(F)'
_chemical_formula_sum            'C32 H33 Co2 F18 N6 O6.88 P3'
_chemical_formula_weight         1164.41
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2015-04-14
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90
_cell_angle_beta                 93.495(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.8026(17)
_cell_length_b                   26.903(3)
_cell_length_c                   18.9027(19)
_cell_measurement_temperature    100(2)
_cell_volume                     8528.9(15)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_unetI/netI     0.0110
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            156742
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.431
_exptl_absorpt_coefficient_mu    1.023
_exptl_crystal_colour            'clear reddish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_description       block
_exptl_crystal_F_000             4664
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.344
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     699
_refine_ls_number_reflns         8731
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0699P)²+29.5450P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1188
_refine_ls_wR_factor_ref         0.1207
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8089
_reflns_number_total             8731
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja6b00762_si_003.cif
_cod_data_source_block           12216_a
_cod_depositor_comments
'Adding full bibliography for 4124943--4124944.cif.'
_cod_original_cell_volume        8529.0(15)
_cod_database_code               4124943
_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   0.905
_shelx_estimated_absorpt_t_min   0.822
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H2A,H2B} of O2, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, {H1SA,H1SB} of O1S
2. Restrained distances
 O1-H0AA = O2-H2B = O2-H2A = O3-H1AA = O4-H3AA
 0.84 with sigma of 0.02
 P3A-F3 \\sim P3-F1C
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(P3) = Uanis(P3A)
Uanis(F2C) = Uanis(F2D)
Uanis(F1C) = Uanis(F3)
Uanis(F3D) = Uanis(F3C)
Uanis(F10) = Uanis(F10A)
Uanis(F13) = Uanis(F13A)
Uanis(O2S) = Uanis(O3S)
4. Others
 Sof(F2D)=Sof(F3D)=Sof(F3)=1-FVAR(1)
 Sof(P3A)=0.5*(1-FVAR(2))
 Sof(P3)=0.5*FVAR(2)
 Sof(F1C)=Sof(F2C)=Sof(F3C)=FVAR(1)
 Sof(F7B)=Sof(F9A)=Sof(F8B)=1-FVAR(2)
 Sof(F9)=Sof(F7A)=Sof(F8A)=Sof(O0AA)=FVAR(2)
 Sof(F10A)=Sof(F13A)=1-FVAR(3)
 Sof(F10)=Sof(F13)=FVAR(3)
 Sof(O3S)=1-FVAR(4)
 Sof(O2S)=FVAR(4)
 Fixed Sof: O4T(0.5) P4A(0.5)
5.a Free rotating group:
 O1S(H1SA,H1SB)
5.b Aromatic/amide H refined with riding coordinates:
 C1A(H1A), C2A(H2AA), C3A(H3A), C4A(H4A), C8A(H8A), C9A(H9A), C10A(H10A),
 C11A(H11A), C14A(H14A), C15A(H15A), C1B(H1B), C2B(H2BA), C3B(H3B), C4B(H4B),
 C8B(H8B), C9B(H9B), C10B(H10B), C11B(H11B), C14B(H14B), C15B(H15B)
5.c Idealised Me refined as rotating group:
 C12A(H12A,H12B,H12C), C12B(H12D,H12E,H12F)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_original_sample_id 'Co2 Hydrogen Bonded Dimer PF6'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.03139(2) 0.76073(2) 0.68363(2) 0.01409(9) Uani 1 1 d . . . . .
O1 O 0.06970(10) 0.76732(6) 0.77917(9) 0.0155(3) Uani 1 1 d D . . . .
H0AA H 0.1010(16) 0.7452(9) 0.7901(16) 0.019 Uiso 1 1 d DR . . . .
O2 O 0.03494(10) 0.83091(6) 0.67388(9) 0.0172(3) Uani 1 1 d D . . . .
H2A H -0.0068(13) 0.8448(11) 0.6806(16) 0.021 Uiso 1 1 d DR . . . .
H2B H 0.0592(17) 0.8454(11) 0.7084(13) 0.021 Uiso 1 1 d DR . . . .
N1A N -0.01427(13) 0.75664(8) 0.58906(11) 0.0190(4) Uani 1 1 d . . . . .
N2A N -0.13731(12) 0.75682(8) 0.84660(11) 0.0182(4) Uani 1 1 d . . . . .
N3A N 0.02763(12) 0.68910(8) 0.69263(10) 0.0165(4) Uani 1 1 d . . . . .
C1A C -0.07764(16) 0.78494(10) 0.56853(14) 0.0231(5) Uani 1 1 d . . . . .
H1A H -0.1004 0.8061 0.6021 0.028 Uiso 1 1 calc R . . . .
C2A C -0.11016(19) 0.78394(12) 0.49981(15) 0.0325(6) Uani 1 1 d . . . . .
H2AA H -0.1552 0.8039 0.4861 0.039 Uiso 1 1 calc R . . . .
C3A C -0.0762(2) 0.75354(12) 0.45135(15) 0.0365(7) Uani 1 1 d . . . . .
H3A H -0.0969 0.7529 0.4035 0.044 Uiso 1 1 calc R . . . .
C4A C -0.01196(19) 0.72406(11) 0.47268(14) 0.0311(6) Uani 1 1 d . . . . .
H4A H 0.0119 0.7030 0.4397 0.037 Uiso 1 1 calc R . . . .
C5A C 0.01739(16) 0.72550(10) 0.54288(13) 0.0223(5) Uani 1 1 d . . . . .
C6A C 0.08436(16) 0.69188(9) 0.57427(13) 0.0214(5) Uani 1 1 d . . . . .
C7A C 0.15457(16) 0.72350(9) 0.60350(13) 0.0210(5) Uani 1 1 d . . . . .
C8A C 0.23232(17) 0.71824(10) 0.58340(15) 0.0264(6) Uani 1 1 d . . . . .
H8A H 0.2444 0.6948 0.5480 0.032 Uiso 1 1 calc R . . . .
C9A C 0.29194(17) 0.74736(11) 0.61526(16) 0.0293(6) Uani 1 1 d . . . . .
H9A H 0.3455 0.7436 0.6026 0.035 Uiso 1 1 calc R . . . .
C10A C 0.27326(16) 0.78211(10) 0.66583(15) 0.0266(6) Uani 1 1 d . . . . .
H10A H 0.3132 0.8030 0.6876 0.032 Uiso 1 1 calc R . . . .
C11A C 0.19493(15) 0.78553(9) 0.68372(14) 0.0213(5) Uani 1 1 d . . . . .
H11A H 0.1815 0.8090 0.7186 0.026 Uiso 1 1 calc R . . . .
C12A C 0.11229(18) 0.65641(11) 0.51719(15) 0.0287(6) Uani 1 1 d . . . . .
H12A H 0.1526 0.6337 0.5384 0.043 Uiso 1 1 calc GR . . . .
H12B H 0.1354 0.6757 0.4795 0.043 Uiso 1 1 calc GR . . . .
H12C H 0.0667 0.6372 0.4972 0.043 Uiso 1 1 calc GR . . . .
C13A C 0.05103(15) 0.66308(9) 0.63701(13) 0.0193(5) Uani 1 1 d . . . . .
C14A C 0.04561(15) 0.61130(9) 0.63323(14) 0.0228(5) Uani 1 1 d . . . . .
H14A H 0.0592 0.5943 0.5916 0.027 Uiso 1 1 calc R . . . .
C15A C 0.02076(15) 0.58552(10) 0.68944(15) 0.0240(5) Uani 1 1 d . . . . .
H15A H 0.0175 0.5503 0.6878 0.029 Uiso 1 1 calc R . . . .
C16A C 0.0000 0.61128(13) 0.7500 0.0207(7) Uani 1 2 d S T P . .
C17A C 0.0000 0.66372(12) 0.7500 0.0166(6) Uani 1 2 d S T P . .
Co2 Co 0.08053(2) 0.94842(2) 0.77294(2) 0.01578(10) Uani 1 1 d . . . . .
O3 O 0.09191(10) 0.87821(6) 0.78002(9) 0.0181(3) Uani 1 1 d D . . . .
H1AA H 0.1357(12) 0.8744(12) 0.7980(15) 0.022 Uiso 1 1 d DR . . . .
O4 O -0.01880(10) 0.94097(6) 0.81283(9) 0.0172(3) Uani 1 1 d D . . . .
H3AA H -0.0291(18) 0.9639(9) 0.8407(14) 0.021 Uiso 1 1 d DR . . . .
N1B N -0.17739(12) 0.95109(8) 0.77579(12) 0.0198(4) Uani 1 1 d . . . . .
N2B N 0.13682(12) 0.95458(8) 0.86335(11) 0.0190(4) Uani 1 1 d . . . . .
N3B N 0.06998(12) 1.02046(8) 0.76780(11) 0.0182(4) Uani 1 1 d . . . . .
C1B C 0.18797(15) 0.92027(10) 0.66966(14) 0.0226(5) Uani 1 1 d . . . . .
H1B H 0.1467 0.8977 0.6551 0.027 Uiso 1 1 calc R . . . .
C2B C 0.25767(17) 0.92063(11) 0.63418(16) 0.0290(6) Uani 1 1 d . . . . .
H2BA H 0.2644 0.8985 0.5958 0.035 Uiso 1 1 calc R . . . .
C3B C 0.31715(17) 0.95359(12) 0.65550(17) 0.0335(7) Uani 1 1 d . . . . .
H3B H 0.3657 0.9542 0.6323 0.040 Uiso 1 1 calc R . . . .
C4B C 0.30562(16) 0.98578(11) 0.71094(16) 0.0297(6) Uani 1 1 d . . . . .
H4B H 0.3458 1.0090 0.7258 0.036 Uiso 1 1 calc R . . . .
C5B C 0.23456(15) 0.98371(10) 0.74469(14) 0.0225(5) Uani 1 1 d . . . . .
C6B C 0.21431(15) 1.01777(10) 0.80583(14) 0.0222(5) Uani 1 1 d . . . . .
C7B C 0.19861(15) 0.98597(9) 0.87121(14) 0.0212(5) Uani 1 1 d . . . . .
C8B C 0.24436(16) 0.98836(10) 0.93479(15) 0.0268(6) Uani 1 1 d . . . . .
H8B H 0.2881 1.0107 0.9402 0.032 Uiso 1 1 calc R . . . .
C9B C 0.22549(17) 0.95780(11) 0.99016(15) 0.0287(6) Uani 1 1 d . . . . .
H9B H 0.2572 0.9583 1.0335 0.034 Uiso 1 1 calc R . . . .
C10B C 0.16017(16) 0.92646(10) 0.98211(14) 0.0246(5) Uani 1 1 d . . . . .
H10B H 0.1457 0.9058 1.0200 0.030 Uiso 1 1 calc R . . . .
C11B C 0.11654(15) 0.92596(9) 0.91767(13) 0.0211(5) Uani 1 1 d . . . . .
H11B H 0.0712 0.9049 0.9117 0.025 Uiso 1 1 calc R . . . .
C12B C 0.28434(16) 1.05317(10) 0.82387(16) 0.0273(6) Uani 1 1 d . . . . .
H12D H 0.2708 1.0754 0.8624 0.041 Uiso 1 1 calc GR . . . .
H12E H 0.2951 1.0729 0.7820 0.041 Uiso 1 1 calc GR . . . .
H12F H 0.3319 1.0338 0.8387 0.041 Uiso 1 1 calc GR . . . .
C13B C 0.13712(15) 1.04639(9) 0.78250(13) 0.0207(5) Uani 1 1 d . . . . .
C14B C 0.14013(16) 1.09840(10) 0.77744(14) 0.0245(5) Uani 1 1 d . . . . .
H14B H 0.1896 1.1153 0.7846 0.029 Uiso 1 1 calc R . . . .
C15B C 0.07222(16) 1.12432(10) 0.76229(14) 0.0243(5) Uani 1 1 d . . . . .
H15B H 0.0733 1.1596 0.7600 0.029 Uiso 1 1 calc R . . . .
C16B C 0.0000 1.09845(14) 0.7500 0.0215(7) Uani 1 2 d S T P . .
C17B C 0.0000 1.04602(13) 0.7500 0.0195(7) Uani 1 2 d S T P . .
P1 P 0.09956(5) 1.11841(3) 0.97495(4) 0.03005(17) Uani 1 1 d . . . . .
F1A F 0.08745(13) 1.16354(8) 0.92228(12) 0.0522(5) Uani 1 1 d . . . . .
F2A F 0.18552(13) 1.10898(8) 0.94620(13) 0.0523(5) Uani 1 1 d . . . . .
F3A F 0.13907(14) 1.15383(8) 1.03466(11) 0.0483(5) Uani 1 1 d . . . . .
F4A F 0.11218(15) 1.07139(8) 1.02638(11) 0.0540(6) Uani 1 1 d . . . . .
F5A F 0.01414(14) 1.12650(10) 1.00364(14) 0.0652(7) Uani 1 1 d . . . . .
F6A F 0.06169(15) 1.08111(9) 0.91546(10) 0.0579(7) Uani 1 1 d . . . . .
P2 P -0.22109(5) 0.66656(3) 0.64745(4) 0.03285(19) Uani 1 1 d . . . . .
F3B F -0.21026(16) 0.67164(10) 0.73233(11) 0.0639(7) Uani 1 1 d . . . . .
F6B F -0.22981(11) 0.66114(8) 0.56360(10) 0.0408(4) Uani 1 1 d . . . . .
P3 P 0.5000 0.79540(9) 0.7500 0.0377(5) Uani 0.847(4) 2 d DS T P A 1
F1C F 0.5371(3) 0.83543(19) 0.8030(2) 0.0731(10) Uani 0.847(4) 1 d D . . A 1
F2C F 0.41925(17) 0.79555(15) 0.79075(15) 0.0541(8) Uani 0.847(4) 1 d . . . A 1
F3C F 0.46463(18) 0.75296(14) 0.69881(16) 0.0598(8) Uani 0.847(4) 1 d . . . A 1
O4T O -0.0050(5) 0.46887(17) 0.7700(3) 0.0523(19) Uani 0.5 1 d . . . B -1
O3S O 0.3910(3) 0.90169(18) 0.8407(3) 0.0384(8) Uani 0.452(4) 1 d . . . C 2
O1S O -0.06119(16) 1.01297(9) 0.90208(13) 0.0427(6) Uani 1 1 d . . . . .
H1SA H -0.0260 1.0352 0.9158 0.064 Uiso 1 1 d G . . . .
H1SB H -0.0729 0.9948 0.9381 0.064 Uiso 1 1 d G . . . .
O2S O 0.2427(2) 0.84498(15) 0.8357(2) 0.0384(8) Uani 0.548(4) 1 d . . . C 1
P3A P 0.5000 0.8218(5) 0.7500 0.0377(5) Uani 0.153(4) 2 d DS T P A 2
F2D F 0.4224(11) 0.8226(8) 0.7865(10) 0.0541(8) Uani 0.153(4) 1 d . . . A 2
F3D F 0.4630(11) 0.7818(8) 0.6878(10) 0.0598(8) Uani 0.153(4) 1 d . . . A 2
F3 F 0.536(2) 0.8470(14) 0.8179(16) 0.0731(10) Uani 0.153(4) 1 d D . . A 2
F9 F 0.0049(5) 0.5001(2) 0.5844(3) 0.049(2) Uani 0.380(6) 1 d . . . D -1
F7A F 0.0523(4) 0.45011(19) 0.4988(4) 0.0452(19) Uani 0.380(6) 1 d . . . D -1
F8A F 0.0794(4) 0.5328(2) 0.5014(3) 0.0381(15) Uani 0.380(6) 1 d . . . D 1
F12 F -0.31455(13) 0.66639(10) 0.65162(13) 0.0591(6) Uani 1 1 d . . . . .
F11 F -0.21665(18) 0.60909(8) 0.65669(13) 0.0668(7) Uani 1 1 d . . . . .
F10 F 0.12814(15) 0.67535(15) 0.85486(16) 0.0508(8) Uani 0.810(6) 1 d . . . E 1
F13 F 0.2304(2) 0.72774(11) 0.86015(17) 0.0559(9) Uani 0.810(6) 1 d . . . E 1
P4A P -0.002(2) 0.5047(8) 0.4951(17) 0.038(3) Uani 0.5 1 d . . . D -1
F7B F 0.0626(2) 0.4703(2) 0.4558(3) 0.072(2) Uani 0.620(6) 1 d . . . D -2
F9A F 0.0593(3) 0.50063(18) 0.5692(3) 0.0789(17) Uani 0.620(6) 1 d . . . D -2
F8B F 0.0376(3) 0.5508(2) 0.4737(4) 0.082(2) Uani 0.620(6) 1 d . . . D -1
F10A F 0.1280(7) 0.6458(7) 0.8640(7) 0.0508(8) Uani 0.190(6) 1 d . . . E 2
F13A F 0.1911(11) 0.7162(5) 0.8579(8) 0.0559(9) Uani 0.190(6) 1 d . . . E 2
O0AA O 0.0966(4) 0.3811(3) 0.5118(4) 0.049(2) Uani 0.380(6) 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O1 Co1 Co1 42.58(5) 2_556 2_556
O1 Co1 Co1 42.52(5) . 2_556
O1 Co1 O1 84.08(8) 2_556 .
O1 Co1 O2 88.69(7) 2_556 .
O1 Co1 O2 89.35(7) . .
O1 Co1 N1A 175.72(8) . .
O1 Co1 N1A 92.00(8) 2_556 .
O1 Co1 N2A 91.26(8) . 2_556
O1 Co1 N2A 175.00(8) 2_556 2_556
O1 Co1 N3A 91.17(8) . .
O1 Co1 N3A 91.48(8) 2_556 .
O2 Co1 Co1 95.94(5) . 2_556
O2 Co1 N1A 88.83(8) . .
O2 Co1 N2A 89.46(8) . 2_556
O2 Co1 N3A 179.47(8) . .
N1A Co1 Co1 133.91(7) . 2_556
N1A Co1 N2A 92.60(9) . 2_556
N1A Co1 N3A 90.66(9) . .
N2A Co1 Co1 133.12(7) 2_556 2_556
N2A Co1 N3A 90.42(9) 2_556 .
N3A Co1 Co1 84.52(6) . 2_556
Co1 O1 Co1 94.91(7) 2_556 .
C1A N1A Co1 120.25(17) . .
C5A N1A Co1 119.54(17) . .
C5A N1A C1A 120.2(2) . .
C7A N2A Co1 119.50(18) 2_556 2_556
C11A N2A Co1 120.25(17) 2_556 2_556
C11A N2A C7A 120.2(2) 2_556 2_556
C13A N3A Co1 115.96(17) . .
C13A N3A C17A 119.0(2) . .
C17A N3A Co1 125.00(17) . .
N1A C1A C2A 121.4(2) . .
C3A C2A C1A 118.8(3) . .
C2A C3A C4A 119.7(3) . .
C3A C4A C5A 119.3(3) . .
N1A C5A C4A 120.5(2) . .
N1A C5A C6A 115.3(2) . .
C4A C5A C6A 124.2(2) . .
C5A C6A C12A 110.1(2) . .
C5A C6A C13A 107.5(2) . .
C7A C6A C5A 110.1(2) . .
C7A C6A C12A 109.7(2) . .
C7A C6A C13A 107.9(2) . .
C12A C6A C13A 111.6(2) . .
N2A C7A C6A 115.4(2) 2_556 .
N2A C7A C8A 120.4(2) 2_556 .
C8A C7A C6A 124.2(2) . .
C9A C8A C7A 119.5(3) . .
C8A C9A C10A 119.6(3) . .
C11A C10A C9A 118.2(3) . .
N2A C11A C10A 122.1(2) 2_556 .
N3A C13A C6A 118.4(2) . .
N3A C13A C14A 122.6(2) . .
C14A C13A C6A 119.0(2) . .
C15A C14A C13A 119.5(2) . .
C14A C15A C16A 119.4(2) . .
C15A C16A C15A 120.7(3) . 2_556
C15A C16A C17A 119.67(17) 2_556 .
C15A C16A C17A 119.66(17) . .
N3A C17A N3A 120.9(3) . 2_556
N3A C17A C16A 119.53(14) . .
N3A C17A C16A 119.53(14) 2_556 .
O3 Co2 Co2 96.50(5) . 2_556
O3 Co2 N1B 89.22(8) . 2_556
O3 Co2 N2B 88.91(8) . .
O3 Co2 N3B 178.73(8) . .
O4 Co2 Co2 42.19(5) 2_556 2_556
O4 Co2 Co2 42.13(5) . 2_556
O4 Co2 O3 87.36(7) . .
O4 Co2 O3 90.15(8) 2_556 .
O4 Co2 O4 83.01(8) 2_556 .
O4 Co2 N1B 91.69(8) 2_556 2_556
O4 Co2 N1B 173.67(8) . 2_556
O4 Co2 N2B 93.07(8) . .
O4 Co2 N2B 176.01(8) 2_556 .
O4 Co2 N3B 92.62(8) . .
O4 Co2 N3B 91.11(8) 2_556 .
N1B Co2 Co2 133.26(7) 2_556 2_556
N1B Co2 N3B 90.92(9) 2_556 .
N2B Co2 Co2 134.12(7) . 2_556
N2B Co2 N1B 92.18(9) . 2_556
N2B Co2 N3B 89.82(9) . .
N3B Co2 Co2 84.32(6) . 2_556
Co2 O4 Co2 95.68(8) 2_556 .
C1B N1B Co2 120.06(17) 2_556 2_556
C5B N1B Co2 119.96(18) 2_556 2_556
C5B N1B C1B 120.0(2) 2_556 2_556
C7B N2B Co2 119.48(18) . .
C7B N2B C11B 120.5(2) . .
C11B N2B Co2 119.96(17) . .
C13B N3B Co2 115.75(17) . .
C13B N3B C17B 118.9(2) . .
C17B N3B Co2 125.38(18) . .
N1B C1B C2B 121.5(3) 2_556 .
C3B C2B C1B 118.9(3) . .
C2B C3B C4B 119.5(3) . .
C3B C4B C5B 119.2(3) . .
N1B C5B C4B 121.0(2) 2_556 .
N1B C5B C6B 115.0(2) 2_556 .
C4B C5B C6B 124.1(2) . .
C5B C6B C7B 109.3(2) . .
C5B C6B C12B 109.7(2) . .
C5B C6B C13B 107.7(2) . .
C7B C6B C13B 108.9(2) . .
C12B C6B C7B 109.4(2) . .
C12B C6B C13B 111.8(2) . .
N2B C7B C6B 115.5(2) . .
N2B C7B C8B 120.6(2) . .
C8B C7B C6B 123.8(2) . .
C9B C8B C7B 119.2(3) . .
C8B C9B C10B 119.7(3) . .
C11B C10B C9B 118.5(3) . .
N2B C11B C10B 121.5(2) . .
N3B C13B C6B 118.7(2) . .
N3B C13B C14B 122.5(2) . .
C14B C13B C6B 118.8(2) . .
C15B C14B C13B 119.7(2) . .
C14B C15B C16B 119.2(3) . .
C15B C16B C15B 120.7(3) . 2_556
C15B C16B C17B 119.67(17) . .
C15B C16B C17B 119.67(17) 2_556 .
N3B C17B N3B 120.5(3) 2_556 .
N3B C17B C16B 119.75(15) . .
N3B C17B C16B 119.75(15) 2_556 .
F1A P1 F2A 89.55(13) . .
F1A P1 F3A 91.09(12) . .
F1A P1 F4A 178.18(13) . .
F1A P1 F5A 91.47(14) . .
F1A P1 F6A 90.49(13) . .
F2A P1 F4A 89.54(14) . .
F2A P1 F6A 89.45(13) . .
F3A P1 F2A 89.41(12) . .
F3A P1 F4A 90.48(12) . .
F3A P1 F6A 178.04(15) . .
F4A P1 F6A 87.92(12) . .
F5A P1 F2A 178.76(14) . .
F5A P1 F3A 91.28(14) . .
F5A P1 F4A 89.42(14) . .
F5A P1 F6A 89.83(14) . .
F3B P2 F13 90.37(16) . 2_556
F3B P2 F10A 96.1(5) . 2_556
F6B P2 F3B 178.74(14) . .
F6B P2 F13 90.13(14) . 2_556
F6B P2 F10A 82.6(5) . 2_556
F12 P2 F3B 90.17(14) . .
F12 P2 F6B 91.03(12) . .
F12 P2 F10 171.48(19) . 2_556
F12 P2 F13 85.29(17) . 2_556
F12 P2 F10A 159.9(6) . 2_556
F11 P2 F3B 88.33(14) . .
F11 P2 F6B 91.23(13) . .
F11 P2 F12 91.87(15) . .
F11 P2 F10 96.37(19) . 2_556
F11 P2 F13 176.87(18) . 2_556
F11 P2 F10A 69.3(6) . 2_556
F10 P2 F3B 87.88(15) 2_556 .
F10 P2 F6B 90.99(13) 2_556 .
F10 P2 F13 86.42(17) 2_556 2_556
F13A P2 F3B 88.4(6) 2_556 .
F13A P2 F6B 91.5(6) 2_556 .
F13A P2 F12 111.2(7) 2_556 .
F13A P2 F11 156.7(7) 2_556 .
F13A P2 F10A 88.1(8) 2_556 2_556
F1C P3 F1C 93.6(4) . 2_656
F1C P3 F2C 90.3(2) 2_656 2_656
F1C P3 F2C 89.5(2) 2_656 .
F1C P3 F2C 89.5(2) . 2_656
F1C P3 F2C 90.3(2) . .
F1C P3 F3C 177.2(3) 2_656 2_656
F1C P3 F3C 177.2(3) . .
F1C P3 F3C 89.1(3) . 2_656
F1C P3 F3C 89.1(3) 2_656 .
F2C P3 F2C 179.7(3) 2_656 .
F3C P3 F2C 89.90(17) . .
F3C P3 F2C 90.30(16) 2_656 .
F3C P3 F2C 90.30(16) . 2_656
F3C P3 F2C 89.90(17) 2_656 2_656
F3C P3 F3C 88.1(3) . 2_656
F2D P3A F2D 178.5(17) . 2_656
F2D P3A F3D 92.0(11) . .
F2D P3A F3D 88.9(10) . 2_656
F2D P3A F3D 92.0(11) 2_656 2_656
F2D P3A F3D 88.9(10) 2_656 .
F2D P3A F3 85.5(16) 2_656 2_656
F2D P3A F3 93.9(15) . 2_656
F2D P3A F3 93.9(15) 2_656 .
F2D P3A F3 85.5(16) . .
F3D P3A F3D 100.5(15) . 2_656
F3 P3A F3D 166(2) . .
F3 P3A F3D 65.8(17) . 2_656
F3 P3A F3D 65.8(17) 2_656 .
F3 P3A F3D 166(2) 2_656 2_656
F3 P3A F3 128(3) 2_656 .
P3A F3D F3 53.2(10) . 2_656
P3A F3 F3D 61.0(11) . 2_656
F8B F8A P4A 66.6(10) . .
F9 P4A F7A 84.0(11) . .
F8A P4A F9 87.5(17) . .
F8A P4A F7A 87.4(16) . .
F8B P4A F9 109(2) . .
F8B P4A F7A 119(2) . .
F8B P4A F8A 37.5(8) . .
F8A F8B P4A 75.9(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 Co1 2.7804(6) 2_556
Co1 O1 1.8860(17) 2_556
Co1 O1 1.8882(17) .
Co1 O2 1.8982(17) .
Co1 N1A 1.905(2) .
Co1 N2A 1.905(2) 2_556
Co1 N3A 1.936(2) .
O1 Co1 1.8859(17) 2_556
N1A C1A 1.347(3) .
N1A C5A 1.343(3) .
N2A Co1 1.905(2) 2_556
N2A C7A 1.346(3) 2_556
N2A C11A 1.340(3) 2_556
N3A C13A 1.342(3) .
N3A C17A 1.385(3) .
C1A C2A 1.379(4) .
C2A C3A 1.378(4) .
C3A C4A 1.379(4) .
C4A C5A 1.388(4) .
C5A C6A 1.535(3) .
C6A C7A 1.530(4) .
C6A C12A 1.535(3) .
C6A C13A 1.550(4) .
C7A N2A 1.346(3) 2_556
C7A C8A 1.390(4) .
C8A C9A 1.381(4) .
C9A C10A 1.387(4) .
C10A C11A 1.382(4) .
C11A N2A 1.340(3) 2_556
C13A C14A 1.398(4) .
C14A C15A 1.356(4) .
C15A C16A 1.400(3) .
C16A C15A 1.400(3) 2_556
C16A C17A 1.411(5) .
C17A N3A 1.385(3) 2_556
Co2 Co2 2.7909(7) 2_556
Co2 O3 1.9025(18) .
Co2 O4 1.8814(17) 2_556
Co2 O4 1.8835(17) .
Co2 N1B 1.920(2) 2_556
Co2 N2B 1.909(2) .
Co2 N3B 1.948(2) .
O4 Co2 1.8814(17) 2_556
N1B Co2 1.920(2) 2_556
N1B C1B 1.343(3) 2_556
N1B C5B 1.341(3) 2_556
N2B C7B 1.340(3) .
N2B C11B 1.344(3) .
N3B C13B 1.341(3) .
N3B C17B 1.386(3) .
C1B N1B 1.343(3) 2_556
C1B C2B 1.385(4) .
C2B C3B 1.378(4) .
C3B C4B 1.382(4) .
C4B C5B 1.389(4) .
C5B N1B 1.341(3) 2_556
C5B C6B 1.529(4) .
C6B C7B 1.539(4) .
C6B C12B 1.536(3) .
C6B C13B 1.549(4) .
C7B C8B 1.388(4) .
C8B C9B 1.383(4) .
C9B C10B 1.385(4) .
C10B C11B 1.383(4) .
C13B C14B 1.404(4) .
C14B C15B 1.353(4) .
C15B C16B 1.406(3) .
C16B C15B 1.406(3) 2_556
C16B C17B 1.411(5) .
C17B N3B 1.386(3) 2_556
P1 F1A 1.575(2) .
P1 F2A 1.594(2) .
P1 F3A 1.591(2) .
P1 F4A 1.602(2) .
P1 F5A 1.580(2) .
P1 F6A 1.609(2) .
P2 F3B 1.609(2) .
P2 F6B 1.5896(19) .
P2 F12 1.577(2) .
P2 F11 1.557(2) .
P2 F10 1.583(3) 2_556
P2 F13 1.659(3) 2_556
P2 F10A 1.687(14) 2_556
P2 F13A 1.434(14) 2_556
P3 F1C 1.574(3) 2_656
P3 F1C 1.574(3) .
P3 F2C 1.601(3) .
P3 F2C 1.601(3) 2_656
P3 F3C 1.589(3) .
P3 F3C 1.589(3) 2_656
P3A F2D 1.512(18) .
P3A F2D 1.512(18) 2_656
P3A F3D 1.685(19) .
P3A F3D 1.685(19) 2_656
P3A F3 1.542(17) .
P3A F3 1.542(16) 2_656
F3D F3 1.76(4) 2_656
F3 F3D 1.76(4) 2_656
F9 P4A 1.69(3) .
F7A P4A 1.73(3) .
F8A P4A 1.56(3) .
F8A F8B 0.978(7) .
F10 P2 1.583(3) 2_556
F13 P2 1.659(3) 2_556
P4A F8B 1.47(2) .
F10A P2 1.687(14) 2_556
F13A P2 1.434(14) 2_556
