#------------------------------------------------------------------------------
#$Date: 2019-11-17 12:53:09 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229983 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/66/7046641.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_7046641
loop_
_publ_author_name
'Brodsky, Casey N.'
'Passard, Guillaume'
'Ullman, Andrew M.'
'Jaramillo, David E.'
'Bloch, Eric D.'
'Huynh, Michael'
'Gygi, David'
'Costentin, Cyrille'
'Nocera, Daniel G.'
_publ_section_title
;
 Oxygen activation at a dicobalt centre of a dipyridylethane naphthyridine
 complex.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11903
_journal_page_last               11908
_journal_paper_doi               10.1039/c8dt01598h
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C34 H31 Co2 N7 O2, 4(F3 P0.5), C2 H3 N'
_chemical_formula_sum            'C36 H34 Co2 F12 N8 O2 P2'
_chemical_formula_weight         1018.51
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2016-02-27
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2018-04-21 deposited with the CCDC.
2018-06-12 downloaded from the CCDC.
;
_cell_angle_alpha                65.672(4)
_cell_angle_beta                 66.433(4)
_cell_angle_gamma                87.830(4)
_cell_formula_units_Z            2
_cell_length_a                   12.9276(17)
_cell_length_b                   14.7062(19)
_cell_length_c                   14.9906(19)
_cell_measurement_reflns_used    4427
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.500
_cell_measurement_theta_min      2.49
_cell_volume                     2352.7(5)
_computing_cell_refinement       'SAINT 8.34A (Bruker-AXS, 2014)'
_computing_data_collection       'APEX2 v2014.3.0 (Bruker-AXS, 2014)'
_computing_data_reduction        'SAINT 8.34A (Bruker-AXS, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'APEX II CMOS'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.2455
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9726
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.49
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.860
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1028
_exptl_crystal_size_max          .05
_exptl_crystal_size_mid          .05
_exptl_crystal_size_min          .01
_platon_squeeze_details
;
The unit cell contains 3 disordered diethylether molecules, which have 
been treated as a diffuse contribution to the overall scattering without 
specific atom positions by SQUEEZE/PLATON.

The Platon Squeeze procedure was applied to recover 137 electrons
per unit cell in one void (total volume 559 A3). Disordered solvent
lattice diethylether molecules (42 electrons per Et2O) were present
prior to the application of Squeeze, however, a satisfactory
point atom model could not be achieved. The application of Squeeze gave
a good improvement in the data statistics and allowed for a
full anisotropic refinement of the structure.
PLATON Reference : Spek, A.L. (2003), J.Appl.Cryst. 36, 7-13.
;
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.914
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     592
_refine_ls_number_reflns         9726
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.914
_refine_ls_R_factor_all          0.1872
_refine_ls_R_factor_gt           0.0731
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0703P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1396
_refine_ls_wR_factor_ref         0.1605
_reflns_number_gt                4427
_reflns_number_total             9726
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8dt01598h2.cif
_cod_data_source_block           cb_a_with3ethers-sr
_cod_depositor_comments
'Adding full bibliography for 7046640--7046641.cif.'
_cod_database_code               7046641
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 P1-F6 \\sim P1A-F6A
 with sigma of 0.02
 P1A-F3A \\sim P1-F3
 with sigma of 0.02
 P1A-F2A \\sim P1-F2
 with sigma of 0.02
 P1A-F5A \\sim P1-F5
 with sigma of 0.02
 P1A-F4A \\sim P1-F4
 with sigma of 0.02
 P1-F1 \\sim P1A-F1A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(P1) = Uanis(P1A)
Uanis(F3) = Uanis(F3A)
Uanis(F5) = Uanis(F5A)
Uanis(F4) = Uanis(F4A)
Uanis(F1) = Uanis(F1A)
Uanis(F6) = Uanis(F6A)
Uanis(F2) = Uanis(F2A)
4. Others
 Sof(P1A)=Sof(F3A)=Sof(F5A)=Sof(F4A)=Sof(F1A)=Sof(F6A)=Sof(F2A)=1-FVAR(1)
 Sof(P1)=Sof(F2)=Sof(F1)=Sof(F6)=Sof(F4)=Sof(F3)=Sof(F5)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C00Q(H00Q), C00X(H00X), C00Y(H00Y), C011(H011), C012(H012),
 C013(H013), C015(H015), C016(H016), C017(H017), C01A(H01A), C01C(H01E),
 C01D(H01F), C01F(H01G), C01G(H01H), C01H(H01I), C01I(H01J), C01J(H01K),
 C01M(H01R), C01N(H01S), C01P(H01T)
5.b Idealised Me refined as rotating group:
 C01B(H01B,H01C,H01D), C01K(H01L,H01M,H01N), C01L(H01O,H01P,H01Q), C30(H30A,
 H30B,H30C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Co1 Co 0.65432(6) 0.42976(5) 0.24816(5) 0.0152(2) Uani 1 d . . 1 . . .
Co2 Co 0.51536(6) 0.28662(5) 0.40176(5) 0.0161(2) Uani 1 d . . 1 . . .
P003 P 0.5000 1.0000 0.0000 0.0288(6) Uani 1 d . . 2 S T P
P004 P 1.0000 1.0000 0.0000 0.0333(6) Uani 1 d . . 2 S T P
P1 P 0.2624(4) 0.4942(4) 0.2092(3) 0.0304(9) Uani 0.753(4) d A 1 1 D . .
F006 F 0.4550(3) 0.8899(2) 0.0987(3) 0.0397(9) Uani 1 d . . 1 . . .
O2 O 0.4958(3) 0.4206(3) 0.3294(3) 0.0194(10) Uani 1 d . . 1 . . .
F008 F 1.1360(3) 1.0225(2) -0.0400(3) 0.0387(9) Uani 1 d . . 1 . . .
F009 F 0.6268(3) 0.9891(2) -0.0084(3) 0.0403(9) Uani 1 d . . 1 . . .
F00A F 0.9956(3) 0.8910(2) 0.0904(3) 0.0452(10) Uani 1 d . . 1 . . .
N3 N 0.6918(4) 0.5777(3) 0.1407(3) 0.0132(10) Uani 1 d . . 1 . . .
F00C F 0.4777(3) 1.0493(2) 0.0823(3) 0.0413(10) Uani 1 d . . 1 . . .
F00D F 1.0204(3) 0.9516(3) -0.0829(3) 0.0470(10) Uani 1 d . . 1 . . .
O1 O 0.4934(3) 0.2486(3) 0.3027(3) 0.0246(10) Uani 1 d . . 1 . . .
F2 F 0.3450(11) 0.5981(10) 0.161(2) 0.046(3) Uani 0.753(4) d A 1 1 D . .
N2 N 0.8126(4) 0.4173(3) 0.1883(3) 0.0144(11) Uani 1 d . . 1 . . .
N4 N 0.6824(4) 0.4629(3) 0.3490(3) 0.0121(10) Uani 1 d . . 1 . . .
N7 N 0.5610(4) 0.1594(3) 0.4679(3) 0.0167(11) Uani 1 d . . 1 . . .
N6 N 0.3529(4) 0.2277(3) 0.5085(3) 0.0187(11) Uani 1 d . . 1 . . .
N5 N 0.5454(4) 0.3267(3) 0.4967(3) 0.0161(11) Uani 1 d . . 1 . . .
N1 N 0.6205(4) 0.3823(3) 0.1608(3) 0.0201(11) Uani 1 d . . 1 . . .
H1 H 0.6582 0.4151 0.0902 0.024 Uiso 1 calc . . 1 R . .
C00M C 0.7797(4) 0.6356(4) 0.1268(4) 0.0129(12) Uani 1 d . . 1 . . .
F1 F 0.2723(5) 0.5167(4) 0.0918(4) 0.0476(18) Uani 0.753(4) d A 1 1 D . .
F6 F 0.1522(6) 0.5489(5) 0.2317(6) 0.053(2) Uani 0.753(4) d A 1 1 D . .
C00P C 0.7651(5) 0.5372(4) 0.3124(4) 0.0152(13) Uani 1 d . . 1 . . .
C00Q C 0.6348(5) -0.0172(4) 0.5644(5) 0.0296(16) Uani 1 d . . 1 . . .
H00Q H 0.6618 -0.0772 0.5976 0.036 Uiso 1 calc . . 1 R . .
F4 F 0.2515(5) 0.4700(4) 0.3269(4) 0.0513(16) Uani 0.753(4) d A 1 1 D . .
F3 F 0.3721(4) 0.4391(4) 0.1913(5) 0.0518(16) Uani 0.753(4) d A 1 1 D . .
C00T C 0.4961(5) 0.2687(4) 0.6028(4) 0.0189(14) Uani 1 d . . 1 . . .
C00U C 0.4338(5) 0.1635(4) 0.6398(4) 0.0185(14) Uani 1 d . . 1 . . .
F5 F 0.1834(5) 0.3896(4) 0.2570(5) 0.0484(15) Uani 0.753(4) d A 1 1 D . .
C00W C 0.8927(5) 0.4890(4) 0.1671(4) 0.0177(13) Uani 1 d . . 1 . . .
C00X C 0.6405(5) 0.7247(4) 0.0298(4) 0.0213(14) Uani 1 d . . 1 . . .
H00X H 0.5905 0.7542 -0.0028 0.026 Uiso 1 calc . . 1 R . .
C00Y C 1.0395(5) 0.3958(4) 0.1107(4) 0.0230(15) Uani 1 d . . 1 . . .
H00Y H 1.1177 0.3875 0.0865 0.028 Uiso 1 calc . . 1 R . .
C00Z C 0.6164(5) 0.4149(4) 0.4593(5) 0.0201(14) Uani 1 d . . 1 . . .
C010 C 0.5205(5) 0.1122(4) 0.5770(4) 0.0182(13) Uani 1 d . . 1 . . .
C011 C 0.8024(5) 0.7392(4) 0.0640(4) 0.0185(13) Uani 1 d . . 1 . . .
H011 H 0.8657 0.7785 0.0547 0.022 Uiso 1 calc . . 1 R . .
C012 C 0.8484(5) 0.3386(4) 0.1666(4) 0.0205(14) Uani 1 d . . 1 . . .
H012 H 0.7921 0.2899 0.1785 0.025 Uiso 1 calc . . 1 R . .
C013 C 0.9589(5) 0.3234(4) 0.1291(4) 0.0221(14) Uani 1 d . . 1 . . .
H013 H 0.9798 0.2658 0.1161 0.027 Uiso 1 calc . . 1 R . .
C014 C 0.6273(5) 0.4491(4) 0.5304(4) 0.0182(13) Uani 1 d . . 1 . . .
C015 C 0.6230(5) 0.6218(4) 0.0923(4) 0.0188(14) Uani 1 d . . 1 . . .
H015 H 0.5609 0.5810 0.1015 0.023 Uiso 1 calc . . 1 R . .
C016 C 1.0071(5) 0.4806(4) 0.1273(4) 0.0205(14) Uani 1 d . . 1 . . .
H016 H 1.0628 0.5320 0.1114 0.025 Uiso 1 calc . . 1 R . .
C017 C 0.6350(5) 0.1172(4) 0.4081(4) 0.0198(14) Uani 1 d . . 1 . . .
H017 H 0.6613 0.1494 0.3318 0.024 Uiso 1 calc . . 1 R . .
C018 C 0.8486(4) 0.5787(4) 0.1917(4) 0.0176(13) Uani 1 d . . 1 . . .
C019 C 0.3295(5) 0.1747(4) 0.6143(4) 0.0174(13) Uani 1 d . . 1 . . .
C01A C 0.5569(5) 0.0233(4) 0.6265(5) 0.0232(14) Uani 1 d . . 1 . . .
H01A H 0.5284 -0.0095 0.7029 0.028 Uiso 1 calc . . 1 R . .
C01B C 0.9495(5) 0.6524(4) 0.1656(4) 0.0246(15) Uani 1 d . . 1 . . .
H01B H 1.0030 0.6761 0.0896 0.037 Uiso 1 calc . . 1 GR . .
H01C H 0.9888 0.6176 0.2115 0.037 Uiso 1 calc . . 1 GR . .
H01D H 0.9209 0.7101 0.1793 0.037 Uiso 1 calc . . 1 GR . .
C01C C 0.7310(5) 0.7843(4) 0.0150(4) 0.0212(14) Uani 1 d . . 1 . . .
H01E H 0.7444 0.8552 -0.0281 0.025 Uiso 1 calc . . 1 R . .
C01D C 0.5049(5) 0.2995(4) 0.6769(4) 0.0218(14) Uani 1 d . . 1 . . .
H01F H 0.4666 0.2572 0.7521 0.026 Uiso 1 calc . . 1 R . .
C01E C 0.5448(5) 0.3043(4) 0.1994(5) 0.0212(14) Uani 1 d . . 1 . . .
C01F C 0.5673(5) 0.3888(4) 0.6421(4) 0.0248(15) Uani 1 d . . 1 . . .
H01G H 0.5707 0.4106 0.6925 0.030 Uiso 1 calc . . 1 R . .
C01G C 0.2645(5) 0.2378(4) 0.4798(5) 0.0237(15) Uani 1 d . . 1 . . .
H01H H 0.2808 0.2736 0.4054 0.028 Uiso 1 calc . . 1 R . .
C01H C 0.6730(5) 0.0296(4) 0.4544(5) 0.0273(15) Uani 1 d . . 1 . . .
H01I H 0.7253 0.0015 0.4108 0.033 Uiso 1 calc . . 1 R . .
C01I C 0.7073(5) 0.5342(4) 0.4861(5) 0.0250(15) Uani 1 d . . 1 . . .
H01J H 0.7127 0.5626 0.5310 0.030 Uiso 1 calc . . 1 R . .
C01J C 0.2186(5) 0.1337(4) 0.6918(5) 0.0258(15) Uani 1 d . . 1 . . .
H01K H 0.2035 0.0970 0.7659 0.031 Uiso 1 calc . . 1 R . .
C01K C 0.5078(5) 0.2760(4) 0.1313(4) 0.0300(16) Uani 1 d . . 1 . . .
H01L H 0.5127 0.2045 0.1486 0.045 Uiso 1 calc . . 1 GR . .
H01M H 0.5576 0.3173 0.0550 0.045 Uiso 1 calc . . 1 GR . .
H01N H 0.4288 0.2875 0.1454 0.045 Uiso 1 calc . . 1 GR . .
C01L C 0.3976(5) 0.1001(4) 0.7621(4) 0.0271(15) Uani 1 d . . 1 . . .
H01O H 0.4644 0.0984 0.7781 0.041 Uiso 1 calc . . 1 GR . .
H01P H 0.3657 0.0311 0.7834 0.041 Uiso 1 calc . . 1 GR . .
H01Q H 0.3399 0.1305 0.8025 0.041 Uiso 1 calc . . 1 GR . .
C01M C 0.7777(5) 0.5768(4) 0.3790(5) 0.0233(14) Uani 1 d . . 1 . . .
H01R H 0.8349 0.6327 0.3493 0.028 Uiso 1 calc . . 1 R . .
C01N C 0.1298(5) 0.1472(4) 0.6595(5) 0.0294(16) Uani 1 d . . 1 . . .
H01S H 0.0534 0.1202 0.7117 0.035 Uiso 1 calc . . 1 R . .
N30 N 0.7442(5) 1.1576(4) 0.1373(5) 0.0504(17) Uani 1 d . . 1 . . .
C30 C 0.7627(5) 1.1906(4) -0.0522(5) 0.0375(17) Uani 1 d . . 1 . . .
H30A H 0.8029 1.2590 -0.1042 0.056 Uiso 1 calc . . 1 GR . .
H30B H 0.6865 1.1836 -0.0501 0.056 Uiso 1 calc . . 1 GR . .
H30C H 0.8058 1.1415 -0.0743 0.056 Uiso 1 calc . . 1 GR . .
C31 C 0.7520(5) 1.1722(5) 0.0541(6) 0.0331(17) Uani 1 d . . 1 . . .
C01P C 0.1526(5) 0.1992(4) 0.5524(5) 0.0273(15) Uani 1 d . . 1 . . .
H01T H 0.0931 0.2083 0.5290 0.033 Uiso 1 calc . . 1 R . .
P1A P 0.2761(14) 0.5053(13) 0.1784(11) 0.0304(9) Uani 0.247(4) d A 2 1 D . .
F3A F 0.3992(12) 0.4976(12) 0.0985(15) 0.0518(16) Uani 0.247(4) d A 2 1 D . .
F5A F 0.2259(16) 0.4048(12) 0.1877(14) 0.0484(15) Uani 0.247(4) d A 2 1 D . .
F4A F 0.3084(17) 0.4440(14) 0.2788(14) 0.0513(16) Uani 0.247(4) d A 2 1 D . .
F1A F 0.2511(18) 0.5743(15) 0.0788(14) 0.0476(18) Uani 0.247(4) d A 2 1 D . .
F6A F 0.152(2) 0.508(2) 0.259(2) 0.053(2) Uani 0.247(4) d A 2 1 D . .
F2A F 0.320(4) 0.609(3) 0.172(7) 0.046(3) Uani 0.247(4) d A 2 1 D . .
H2 H 0.474(5) 0.427(4) 0.292(4) 0.010(19) Uiso 1 d . . 1 . . .
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'
Co Co 0.3494 0.9721 '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'
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'
P P 0.1023 0.0942 '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
O2 Co1 Co2 49.59(12) . .
O2 Co1 N3 100.20(17) . .
O2 Co1 N2 169.65(17) . .
O2 Co1 N4 88.57(19) . .
O2 Co1 N1 89.45(19) . .
N3 Co1 Co2 149.79(12) . .
N2 Co1 Co2 120.58(13) . .
N2 Co1 N3 89.55(17) . .
N2 Co1 N4 87.77(18) . .
N4 Co1 Co2 88.29(13) . .
N4 Co1 N3 90.99(17) . .
N1 Co1 Co2 85.90(14) . .
N1 Co1 N3 95.22(18) . .
N1 Co1 N2 93.16(18) . .
N1 Co1 N4 173.73(19) . .
O2 Co2 Co1 50.01(12) . .
O2 Co2 O1 91.88(18) . .
O2 Co2 N7 170.42(18) . .
O2 Co2 N6 99.51(17) . .
O2 Co2 N5 88.05(19) . .
O1 Co2 Co1 88.66(12) . .
O1 Co2 N7 92.07(17) . .
O1 Co2 N6 90.22(17) . .
O1 Co2 N5 177.15(18) . .
N7 Co2 Co1 121.38(13) . .
N7 Co2 N6 89.20(18) . .
N6 Co2 Co1 149.42(12) . .
N5 Co2 Co1 89.12(13) . .
N5 Co2 N7 87.57(18) . .
N5 Co2 N6 92.61(18) . .
F006 P003 F006 179.997(1) . 2_675
F006 P003 F009 89.83(17) . .
F006 P003 F009 90.17(17) 2_675 .
F006 P003 F00C 90.41(17) 2_675 2_675
F006 P003 F00C 89.59(17) 2_675 .
F006 P003 F00C 89.59(17) . 2_675
F006 P003 F00C 90.41(17) . .
F009 P003 F006 89.83(17) 2_675 2_675
F009 P003 F006 90.17(17) 2_675 .
F009 P003 F009 179.999(1) 2_675 .
F009 P003 F00C 89.85(17) 2_675 2_675
F009 P003 F00C 90.15(17) . 2_675
F009 P003 F00C 89.85(17) . .
F009 P003 F00C 90.15(17) 2_675 .
F00C P003 F00C 180.00(16) . 2_675
F008 P004 F008 180.0 . 2_775
F00A P004 F008 90.08(17) . .
F00A P004 F008 89.92(17) . 2_775
F00A P004 F008 89.93(17) 2_775 .
F00A P004 F008 90.08(17) 2_775 2_775
F00A P004 F00A 179.999(1) . 2_775
F00A P004 F00D 90.51(18) . 2_775
F00A P004 F00D 89.49(18) . .
F00A P004 F00D 90.51(18) 2_775 .
F00A P004 F00D 89.49(18) 2_775 2_775
F00D P004 F008 89.98(17) . 2_775
F00D P004 F008 90.02(17) . .
F00D P004 F008 89.98(17) 2_775 .
F00D P004 F008 90.02(17) 2_775 2_775
F00D P004 F00D 180.0(3) . 2_775
F1 P1 F2 91.3(10) . .
F6 P1 F2 91.3(6) . .
F6 P1 F1 90.9(5) . .
F6 P1 F4 89.2(4) . .
F6 P1 F5 90.3(4) . .
F4 P1 F2 89.6(10) . .
F4 P1 F1 179.0(5) . .
F4 P1 F5 90.1(3) . .
F3 P1 F2 88.5(5) . .
F3 P1 F1 91.4(4) . .
F3 P1 F6 177.7(5) . .
F3 P1 F4 88.5(3) . .
F3 P1 F5 90.0(4) . .
F5 P1 F2 178.5(6) . .
F5 P1 F1 88.9(4) . .
Co1 O2 H2 102(5) . .
Co2 O2 Co1 80.40(16) . .
Co2 O2 H2 114(5) . .
C00M N3 Co1 119.2(3) . .
C00M N3 C015 118.8(4) . .
C015 N3 Co1 121.6(4) . .
C01E O1 Co2 120.8(4) . .
C00W N2 Co1 119.8(4) . .
C012 N2 Co1 122.3(4) . .
C012 N2 C00W 117.9(5) . .
C00P N4 Co1 119.5(3) . .
C00P N4 C00Z 117.8(4) . .
C00Z N4 Co1 122.6(4) . .
C010 N7 Co2 119.1(4) . .
C017 N7 Co2 121.5(3) . .
C017 N7 C010 119.3(4) . .
C019 N6 Co2 118.9(4) . .
C019 N6 C01G 117.9(5) . .
C01G N6 Co2 123.2(4) . .
C00T N5 Co2 119.5(4) . .
C00T N5 C00Z 118.2(5) . .
C00Z N5 Co2 122.4(4) . .
Co1 N1 H1 118.1 . .
C01E N1 Co1 123.8(4) . .
C01E N1 H1 118.1 . .
N3 C00M C011 122.2(5) . .
N3 C00M C018 114.7(4) . .
C011 C00M C018 123.0(5) . .
N4 C00P C018 116.7(5) . .
N4 C00P C01M 122.4(5) . .
C01M C00P C018 120.9(5) . .
C01A C00Q H00Q 120.2 . .
C01H C00Q H00Q 120.2 . .
C01H C00Q C01A 119.5(5) . .
N5 C00T C00U 116.5(5) . .
N5 C00T C01D 121.9(5) . .
C01D C00T C00U 121.5(5) . .
C00T C00U C010 106.5(4) . .
C00T C00U C01L 110.0(4) . .
C019 C00U C00T 109.8(4) . .
C019 C00U C010 110.8(4) . .
C019 C00U C01L 110.4(4) . .
C01L C00U C010 109.2(4) . .
N2 C00W C016 121.2(5) . .
N2 C00W C018 116.4(5) . .
C016 C00W C018 122.4(5) . .
C015 C00X H00X 120.2 . .
C01C C00X H00X 120.2 . .
C01C C00X C015 119.6(5) . .
C013 C00Y H00Y 119.7 . .
C013 C00Y C016 120.5(5) . .
C016 C00Y H00Y 119.7 . .
N4 C00Z N5 116.3(5) . .
N4 C00Z C014 122.0(5) . .
N5 C00Z C014 121.6(5) . .
N7 C010 C00U 116.2(4) . .
N7 C010 C01A 120.4(5) . .
C01A C010 C00U 123.4(5) . .
C00M C011 H011 120.6 . .
C00M C011 C01C 118.9(5) . .
C01C C011 H011 120.6 . .
N2 C012 H012 117.6 . .
N2 C012 C013 124.9(5) . .
C013 C012 H012 117.6 . .
C00Y C013 H013 121.7 . .
C012 C013 C00Y 116.6(5) . .
C012 C013 H013 121.7 . .
C00Z C014 C01F 118.1(5) . .
C01I C014 C00Z 117.7(5) . .
C01I C014 C01F 123.8(5) . .
N3 C015 C00X 121.6(5) . .
N3 C015 H015 119.2 . .
C00X C015 H015 119.2 . .
C00W C016 C00Y 118.8(5) . .
C00W C016 H016 120.6 . .
C00Y C016 H016 120.6 . .
N7 C017 H017 119.1 . .
N7 C017 C01H 121.8(5) . .
C01H C017 H017 119.1 . .
C00P C018 C00M 106.5(4) . .
C00W C018 C00M 111.6(4) . .
C00W C018 C00P 108.4(4) . .
C00W C018 C01B 110.0(4) . .
C01B C018 C00M 109.8(4) . .
C01B C018 C00P 110.5(4) . .
N6 C019 C00U 114.8(5) . .
N6 C019 C01J 121.4(5) . .
C01J C019 C00U 123.8(5) . .
C00Q C01A C010 119.7(5) . .
C00Q C01A H01A 120.1 . .
C010 C01A H01A 120.1 . .
C018 C01B H01B 109.5 . .
C018 C01B H01C 109.5 . .
C018 C01B H01D 109.5 . .
H01B C01B H01C 109.5 . .
H01B C01B H01D 109.5 . .
H01C C01B H01D 109.5 . .
C00X C01C C011 118.9(5) . .
C00X C01C H01E 120.6 . .
C011 C01C H01E 120.6 . .
C00T C01D H01F 119.7 . .
C01F C01D C00T 120.6(5) . .
C01F C01D H01F 119.7 . .
O1 C01E N1 120.6(5) . .
O1 C01E C01K 116.0(5) . .
N1 C01E C01K 123.4(5) . .
C014 C01F H01G 120.4 . .
C01D C01F C014 119.2(5) . .
C01D C01F H01G 120.4 . .
N6 C01G H01H 118.1 . .
N6 C01G C01P 123.8(5) . .
C01P C01G H01H 118.1 . .
C00Q C01H H01I 120.4 . .
C017 C01H C00Q 119.2(5) . .
C017 C01H H01I 120.4 . .
C014 C01I H01J 119.9 . .
C01M C01I C014 120.2(5) . .
C01M C01I H01J 119.9 . .
C019 C01J H01K 120.5 . .
C019 C01J C01N 119.0(5) . .
C01N C01J H01K 120.5 . .
C01E C01K H01L 109.5 . .
C01E C01K H01M 109.5 . .
C01E C01K H01N 109.5 . .
H01L C01K H01M 109.5 . .
H01L C01K H01N 109.5 . .
H01M C01K H01N 109.5 . .
C00U C01L H01O 109.5 . .
C00U C01L H01P 109.5 . .
C00U C01L H01Q 109.5 . .
H01O C01L H01P 109.5 . .
H01O C01L H01Q 109.5 . .
H01P C01L H01Q 109.5 . .
C00P C01M H01R 120.3 . .
C01I C01M C00P 119.3(5) . .
C01I C01M H01R 120.3 . .
C01J C01N H01S 119.9 . .
C01P C01N C01J 120.1(5) . .
C01P C01N H01S 119.9 . .
H30A C30 H30B 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C31 C30 H30A 109.5 . .
C31 C30 H30B 109.5 . .
C31 C30 H30C 109.5 . .
N30 C31 C30 179.6(8) . .
C01G C01P H01T 121.1 . .
C01N C01P C01G 117.8(6) . .
C01N C01P H01T 121.1 . .
F3A P1A F4A 89.1(12) . .
F3A P1A F2A 93(2) . .
F5A P1A F3A 89.9(12) . .
F5A P1A F4A 91.5(12) . .
F5A P1A F1A 93.9(12) . .
F5A P1A F6A 87.4(17) . .
F5A P1A F2A 177(2) . .
F1A P1A F3A 90.1(11) . .
F1A P1A F4A 174.6(16) . .
F1A P1A F6A 90.6(16) . .
F1A P1A F2A 85(3) . .
F6A P1A F3A 177.3(18) . .
F6A P1A F4A 90.4(16) . .
F6A P1A F2A 89(3) . .
F2A P1A F4A 89(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 Co2 2.4383(10) .
Co1 O2 1.895(4) .
Co1 N3 2.032(4) .
Co1 N2 1.915(4) .
Co1 N4 1.927(4) .
Co1 N1 1.905(4) .
Co2 O2 1.883(4) .
Co2 O1 1.907(4) .
Co2 N7 1.921(4) .
Co2 N6 2.008(4) .
Co2 N5 1.917(4) .
P003 F006 1.600(3) 2_675
P003 F006 1.600(3) .
P003 F009 1.600(3) .
P003 F009 1.600(3) 2_675
P003 F00C 1.603(3) .
P003 F00C 1.603(3) 2_675
P004 F008 1.611(3) .
P004 F008 1.611(3) 2_775
P004 F00A 1.602(3) .
P004 F00A 1.602(3) 2_775
P004 F00D 1.604(3) .
P004 F00D 1.604(4) 2_775
P1 F2 1.610(9) .
P1 F1 1.603(5) .
P1 F6 1.595(6) .
P1 F4 1.595(5) .
P1 F3 1.590(6) .
P1 F5 1.596(6) .
O2 H2 0.69(5) .
N3 C00M 1.340(6) .
N3 C015 1.351(6) .
O1 C01E 1.297(6) .
N2 C00W 1.352(6) .
N2 C012 1.345(6) .
N4 C00P 1.327(6) .
N4 C00Z 1.384(6) .
N7 C010 1.355(6) .
N7 C017 1.353(6) .
N6 C019 1.354(6) .
N6 C01G 1.355(7) .
N5 C00T 1.333(6) .
N5 C00Z 1.385(7) .
N1 H1 0.8800 .
N1 C01E 1.302(7) .
C00M C011 1.387(7) .
C00M C018 1.551(7) .
C00P C018 1.545(7) .
C00P C01M 1.407(7) .
C00Q H00Q 0.9500 .
C00Q C01A 1.378(7) .
C00Q C01H 1.369(7) .
C00T C00U 1.543(7) .
C00T C01D 1.403(7) .
C00U C010 1.546(7) .
C00U C019 1.528(7) .
C00U C01L 1.546(7) .
C00W C016 1.378(7) .
C00W C018 1.542(7) .
C00X H00X 0.9500 .
C00X C015 1.382(7) .
C00X C01C 1.377(7) .
C00Y H00Y 0.9500 .
C00Y C013 1.382(7) .
C00Y C016 1.388(7) .
C00Z C014 1.405(7) .
C010 C01A 1.383(7) .
C011 H011 0.9500 .
C011 C01C 1.388(7) .
C012 H012 0.9500 .
C012 C013 1.358(7) .
C013 H013 0.9500 .
C014 C01F 1.408(7) .
C014 C01I 1.394(7) .
C015 H015 0.9500 .
C016 H016 0.9500 .
C017 H017 0.9500 .
C017 C01H 1.368(7) .
C018 C01B 1.542(7) .
C019 C01J 1.387(7) .
C01A H01A 0.9500 .
C01B H01B 0.9800 .
C01B H01C 0.9800 .
C01B H01D 0.9800 .
C01C H01E 0.9500 .
C01D H01F 0.9500 .
C01D C01F 1.352(7) .
C01E C01K 1.482(7) .
C01F H01G 0.9500 .
C01G H01H 0.9500 .
C01G C01P 1.377(7) .
C01H H01I 0.9500 .
C01I H01J 0.9500 .
C01I C01M 1.358(7) .
C01J H01K 0.9500 .
C01J C01N 1.393(8) .
C01K H01L 0.9800 .
C01K H01M 0.9800 .
C01K H01N 0.9800 .
C01L H01O 0.9800 .
C01L H01P 0.9800 .
C01L H01Q 0.9800 .
C01M H01R 0.9500 .
C01N H01S 0.9500 .
C01N C01P 1.369(8) .
N30 C31 1.137(8) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C30 C31 1.451(9) .
C01P H01T 0.9500 .
P1A F3A 1.598(15) .
P1A F5A 1.567(16) .
P1A F4A 1.614(14) .
P1A F1A 1.574(15) .
P1A F6A 1.584(16) .
P1A F2A 1.603(18) .
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
Co1 Co2 O1 C01E -3.8(4)
Co1 Co2 N7 C010 133.1(3)
Co1 Co2 N7 C017 -45.0(4)
Co1 Co2 N6 C019 -133.3(3)
Co1 Co2 N6 C01G 47.1(5)
Co1 Co2 N5 C00T -175.2(4)
Co1 Co2 N5 C00Z 5.3(4)
Co1 N3 C00M C011 -172.8(4)
Co1 N3 C00M C018 3.7(6)
Co1 N3 C015 C00X 171.9(4)
Co1 N2 C00W C016 177.9(4)
Co1 N2 C00W C018 -1.2(6)
Co1 N2 C012 C013 -176.7(4)
Co1 N4 C00P C018 -11.4(6)
Co1 N4 C00P C01M 168.9(4)
Co1 N4 C00Z N5 14.0(6)
Co1 N4 C00Z C014 -170.9(4)
Co1 N1 C01E O1 -5.5(7)
Co1 N1 C01E C01K 171.5(4)
Co2 Co1 N3 C00M 129.0(3)
Co2 Co1 N3 C015 -43.4(5)
Co2 Co1 N2 C00W -132.8(3)
Co2 Co1 N2 C012 46.7(4)
Co2 Co1 N4 C00P 174.2(4)
Co2 Co1 N4 C00Z -8.5(4)
Co2 Co1 N1 C01E 2.1(4)
Co2 O1 C01E N1 6.4(7)
Co2 O1 C01E C01K -170.9(4)
Co2 N7 C010 C00U 3.4(6)
Co2 N7 C010 C01A -176.4(4)
Co2 N7 C017 C01H 176.1(4)
Co2 N6 C019 C00U -1.7(6)
Co2 N6 C019 C01J 178.9(4)
Co2 N6 C01G C01P -178.9(4)
Co2 N5 C00T C00U 10.1(6)
Co2 N5 C00T C01D -172.9(4)
Co2 N5 C00Z N4 -12.2(6)
Co2 N5 C00Z C014 172.6(4)
O2 Co1 Co2 O1 93.6(2)
O2 Co1 Co2 N7 -174.8(2)
O2 Co1 Co2 N6 5.4(3)
O2 Co1 Co2 N5 -88.2(2)
O2 Co1 N3 C00M 129.4(4)
O2 Co1 N3 C015 -42.9(4)
O2 Co1 N2 C00W -115.5(10)
O2 Co1 N2 C012 64.0(12)
O2 Co1 N4 C00P -136.2(4)
O2 Co1 N4 C00Z 41.1(4)
O2 Co1 N1 C01E -47.4(4)
O2 Co2 O1 C01E 46.1(4)
O2 Co2 N7 C010 108.5(11)
O2 Co2 N7 C017 -69.7(13)
O2 Co2 N6 C019 -129.1(4)
O2 Co2 N6 C01G 51.4(4)
O2 Co2 N5 C00T 134.8(4)
O2 Co2 N5 C00Z -44.7(4)
N3 Co1 Co2 O2 0.6(3)
N3 Co1 Co2 O1 94.1(3)
N3 Co1 Co2 N7 -174.3(3)
N3 Co1 Co2 N6 6.0(4)
N3 Co1 Co2 N5 -87.6(3)
N3 Co1 O2 Co2 -179.72(16)
N3 Co1 N2 C00W 44.9(4)
N3 Co1 N2 C012 -135.6(4)
N3 Co1 N4 C00P -36.0(4)
N3 Co1 N4 C00Z 141.3(4)
N3 Co1 N1 C01E -147.6(4)
N3 C00M C011 C01C 0.7(8)
N3 C00M C018 C00P -62.5(6)
N3 C00M C018 C00W 55.6(6)
N3 C00M C018 C01B 177.9(4)
O1 Co2 O2 Co1 -86.66(17)
O1 Co2 N7 C010 -137.2(4)
O1 Co2 N7 C017 44.7(4)
O1 Co2 N6 C019 139.0(4)
O1 Co2 N6 C01G -40.6(4)
O1 Co2 N5 C00T -137(3)
O1 Co2 N5 C00Z 44(4)
N2 Co1 Co2 O2 176.0(2)
N2 Co1 Co2 O1 -90.44(19)
N2 Co1 Co2 N7 1.2(2)
N2 Co1 Co2 N6 -178.6(3)
N2 Co1 Co2 N5 87.8(2)
N2 Co1 O2 Co2 -19.7(11)
N2 Co1 N3 C00M -47.1(4)
N2 Co1 N3 C015 140.6(4)
N2 Co1 N4 C00P 53.5(4)
N2 Co1 N4 C00Z -129.2(4)
N2 Co1 N1 C01E 122.5(4)
N2 C00W C016 C00Y -1.2(8)
N2 C00W C018 C00M -59.1(6)
N2 C00W C018 C00P 57.9(6)
N2 C00W C018 C01B 178.8(4)
N2 C012 C013 C00Y -1.0(8)
N4 Co1 Co2 O2 89.6(2)
N4 Co1 Co2 O1 -176.83(16)
N4 Co1 Co2 N7 -85.23(19)
N4 Co1 Co2 N6 95.0(3)
N4 Co1 Co2 N5 1.38(17)
N4 Co1 O2 Co2 -88.97(17)
N4 Co1 N3 C00M 40.7(4)
N4 Co1 N3 C015 -131.7(4)
N4 Co1 N2 C00W -46.1(4)
N4 Co1 N2 C012 133.4(4)
N4 Co1 N1 C01E 24.2(19)
N4 C00P C018 C00M 69.5(6)
N4 C00P C018 C00W -50.6(6)
N4 C00P C018 C01B -171.3(4)
N4 C00P C01M C01I 3.9(8)
N4 C00Z C014 C01F -172.3(5)
N4 C00Z C014 C01I 0.2(8)
N7 Co2 O2 Co1 27.7(12)
N7 Co2 O1 C01E -125.2(4)
N7 Co2 N6 C019 46.9(4)
N7 Co2 N6 C01G -132.7(4)
N7 Co2 N5 C00T -53.7(4)
N7 Co2 N5 C00Z 126.7(4)
N7 C010 C01A C00Q 0.0(8)
N7 C017 C01H C00Q 0.3(8)
N6 Co2 O2 Co1 -177.20(16)
N6 Co2 O1 C01E 145.6(4)
N6 Co2 N7 C010 -47.0(4)
N6 Co2 N7 C017 134.8(4)
N6 Co2 N5 C00T 35.4(4)
N6 Co2 N5 C00Z -144.2(4)
N6 C019 C01J C01N 0.4(8)
N6 C01G C01P C01N -0.4(9)
N5 Co2 O2 Co1 90.48(17)
N5 Co2 O1 C01E -42(4)
N5 Co2 N7 C010 45.7(4)
N5 Co2 N7 C017 -132.5(4)
N5 Co2 N6 C019 -40.6(4)
N5 Co2 N6 C01G 139.8(4)
N5 C00T C00U C010 53.2(6)
N5 C00T C00U C019 -66.8(6)
N5 C00T C00U C01L 171.4(4)
N5 C00T C01D C01F -2.0(8)
N5 C00Z C014 C01F 2.6(8)
N5 C00Z C014 C01I 175.1(5)
N1 Co1 Co2 O2 -92.8(2)
N1 Co1 Co2 O1 0.80(17)
N1 Co1 Co2 N7 92.4(2)
N1 Co1 Co2 N6 -87.3(3)
N1 Co1 Co2 N5 179.02(18)
N1 Co1 O2 Co2 85.07(18)
N1 Co1 N3 C00M -140.2(4)
N1 Co1 N3 C015 47.5(4)
N1 Co1 N2 C00W 140.1(4)
N1 Co1 N2 C012 -40.4(4)
N1 Co1 N4 C00P 152.1(15)
N1 Co1 N4 C00Z -30.6(18)
C00M N3 C015 C00X -0.5(7)
C00M C011 C01C C00X -0.4(8)
C00P N4 C00Z N5 -168.7(4)
C00P N4 C00Z C014 6.5(7)
C00T N5 C00Z N4 168.2(4)
C00T N5 C00Z C014 -7.0(7)
C00T C00U C010 N7 -60.9(6)
C00T C00U C010 C01A 118.9(5)
C00T C00U C019 N6 59.7(6)
C00T C00U C019 C01J -120.9(6)
C00T C01D C01F C014 -2.5(8)
C00U C00T C01D C01F 174.8(5)
C00U C010 C01A C00Q -179.8(5)
C00U C019 C01J C01N -179.0(5)
C00W N2 C012 C013 2.8(7)
C00Z N4 C00P C018 171.1(4)
C00Z N4 C00P C01M -8.6(7)
C00Z N5 C00T C00U -170.4(4)
C00Z N5 C00T C01D 6.7(7)
C00Z C014 C01F C01D 2.1(8)
C00Z C014 C01I C01M -5.0(8)
C010 N7 C017 C01H -2.0(8)
C010 C00U C019 N6 -57.8(6)
C010 C00U C019 C01J 121.6(5)
C011 C00M C018 C00P 113.9(5)
C011 C00M C018 C00W -128.0(5)
C011 C00M C018 C01B -5.7(7)
C012 N2 C00W C016 -1.6(7)
C012 N2 C00W C018 179.3(4)
C013 C00Y C016 C00W 3.0(8)
C014 C01I C01M C00P 3.2(8)
C015 N3 C00M C011 -0.2(7)
C015 N3 C00M C018 176.2(4)
C015 C00X C01C C011 -0.3(8)
C016 C00W C018 C00M 121.9(5)
C016 C00W C018 C00P -121.2(5)
C016 C00W C018 C01B -0.2(7)
C016 C00Y C013 C012 -1.9(8)
C017 N7 C010 C00U -178.3(5)
C017 N7 C010 C01A 1.8(8)
C018 C00M C011 C01C -175.5(5)
C018 C00P C01M C01I -175.8(5)
C018 C00W C016 C00Y 177.9(5)
C019 N6 C01G C01P 1.5(8)
C019 C00U C010 N7 58.5(6)
C019 C00U C010 C01A -121.7(6)
C019 C01J C01N C01P 0.7(9)
C01A C00Q C01H C017 1.5(9)
C01C C00X C015 N3 0.8(8)
C01D C00T C00U C010 -123.8(5)
C01D C00T C00U C019 116.1(5)
C01D C00T C00U C01L -5.6(7)
C01F C014 C01I C01M 167.0(5)
C01G N6 C019 C00U 178.0(4)
C01G N6 C019 C01J -1.5(8)
C01H C00Q C01A C010 -1.7(9)
C01I C014 C01F C01D -169.9(5)
C01J C01N C01P C01G -0.7(9)
C01L C00U C010 N7 -179.6(5)
C01L C00U C010 C01A 0.2(7)
C01L C00U C019 N6 -178.9(4)
C01L C00U C019 C01J 0.5(7)
C01M C00P C018 C00M -110.7(5)
C01M C00P C018 C00W 129.1(5)
C01M C00P C018 C01B 8.4(7)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 -0.012 0.500 559 137 ' '
