#------------------------------------------------------------------------------
#$Date: 2020-05-05 15:41:14 +0300 (Tue, 05 May 2020) $
#$Revision: 251551 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/62/7126278.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_7126278
loop_
_publ_author_name
'Fleming, Connor'
'Chung, Dorothy'
'Ponce, Servando'
'Brook, David J. R.'
'DaRos, Jeffrey'
'Das, Raja'
'Ozarowski, Andrew'
'Stoian, Sebastian A.'
_publ_section_title
;
 Valence tautomerism in a cobalt-verdazyl coordination compound.
;
_journal_issue                   32
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4400
_journal_page_last               4403
_journal_paper_doi               10.1039/d0cc01770a
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C30 H30 Co N12 O2, F6 P, C H2 Cl2'
_chemical_formula_sum            'C31 H32 Cl2 Co F6 N12 O2 P'
_chemical_formula_weight         879.48
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-12-12
_audit_creation_method
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-12-14 deposited with the CCDC.	2020-03-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 124.766(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.2862(15)
_cell_length_b                   20.4254(12)
_cell_length_c                   21.7177(12)
_cell_measurement_reflns_used    9458
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.633
_cell_measurement_theta_min      2.252
_cell_volume                     4112.8(6)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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_temperature      150
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7749
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            151425
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        27.706
_diffrn_reflns_theta_max         29.762
_diffrn_reflns_theta_min         1.652
_diffrn_source
;
Advanced Light Source, station 11.3.1
;
_exptl_absorpt_coefficient_mu    0.827
_exptl_absorpt_correction_T_max  0.8622
_exptl_absorpt_correction_T_min  0.7962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1011 before and 0.0583 after correction.
The Ratio of minimum to maximum transmission is 0.9235.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear orangish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_description       block
_exptl_crystal_F_000             1792
_exptl_crystal_preparation
'From cobalt triflate and the ligand in acetonitrile'
_exptl_crystal_recrystallization_method dichloromethane/octane
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.697
_refine_diff_density_min         -1.182
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     520
_refine_ls_number_reflns         9047
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0528
_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)+(0.1070P)²+2.9610P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1625
_refine_ls_wR_factor_ref         0.1722
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7798
_reflns_number_total             9047
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc01770a2.cif
_cod_data_source_block           sjsu011_0m
_cod_depositor_comments
'Adding full bibliography for 7126278--7126279.cif.'
_cod_database_code               7126278
_shelx_shelxl_version_number     2014/7
_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   0.968
_shelx_estimated_absorpt_t_min   0.944
_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. Shared sites
{N8, C17A}
{N10, C16A}
{C17, N8A}
{C16, N10A}
{C28, C28A}
3. Uiso/Uaniso restraints and constraints
Uanis(N8) = Uanis(C17A)
Uanis(N10) = Uanis(C16A)
Uanis(C17) = Uanis(N8A)
Uanis(C16) = Uanis(N10A)
Uanis(C28A) = Uanis(C28)
4. Others
 Sof(C28A)=Sof(H28A)=Sof(C17A)=Sof(C16A)=Sof(N10A)=Sof(N8A)=Sof(O2A)=Sof(C30A)=
 Sof(H30D)=Sof(H30E)=Sof(H30F)=1-FVAR(1)
 Sof(N8)=Sof(C17)=Sof(N10)=Sof(C16)=Sof(O2)=Sof(C28)=Sof(H28)=Sof(C30)=
 Sof(H30A)=Sof(H30B)=Sof(H30C)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C28(H28), C28A(H28A), C13(H13)
5.b Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B)
5.c Aromatic/amide H refined with riding coordinates:
 C22(H22), C7(H7), C12(H12), C4(H4), C5(H5), C27(H27), C9(H9), C10(H10),
 C19(H19), C6(H6), C11(H11), C21(H21), C20(H20), C26(H26), C24(H24), C25(H25)
5.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C14(H14A,H14B,H14C), C29(H29A,H29B,H29C), C30(H30A,H30B,
 H30C), C30A(H30D,H30E,H30F)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.40745(3) 0.72174(2) 0.39673(2) 0.02953(12) Uani 1 1 d . . . . .
P1 P 1.19291(7) 0.54462(3) 0.68814(4) 0.03917(17) Uani 1 1 d . . . . .
Cl1 Cl 0.34729(17) 0.46572(8) 0.41090(10) 0.1097(5) Uani 1 1 d . . . . .
F2 F 1.04236(19) 0.54431(11) 0.67818(12) 0.0646(5) Uani 1 1 d . . . . .
Cl2 Cl 0.3121(3) 0.44475(12) 0.27139(13) 0.1488(8) Uani 1 1 d . . . . .
F1 F 1.1131(2) 0.52066(12) 0.60292(10) 0.0644(5) Uani 1 1 d . . . . .
N5 N 0.3318(2) 0.67012(10) 0.44345(11) 0.0323(4) Uani 1 1 d . . . . .
F4 F 1.2706(2) 0.56802(14) 0.77213(12) 0.0783(7) Uani 1 1 d . . . . .
F6 F 1.2159(3) 0.47034(10) 0.71141(14) 0.0742(6) Uani 1 1 d . . . . .
F5 F 1.3422(2) 0.54556(13) 0.69637(13) 0.0761(7) Uani 1 1 d . . . . .
N1 N 0.2715(2) 0.67198(11) 0.31267(11) 0.0348(4) Uani 1 1 d . . . . .
N11 N 0.5681(2) 0.66343(10) 0.42663(11) 0.0332(4) Uani 1 1 d . . . . .
N6 N 0.4276(2) 0.76367(10) 0.32331(12) 0.0360(4) Uani 1 1 d . . . . .
N2 N 0.2184(2) 0.70668(12) 0.24472(12) 0.0406(5) Uani 1 1 d . . . . .
N7 N 0.5503(3) 0.76554(11) 0.48393(13) 0.0408(5) Uani 1 1 d . . . . .
O1 O 0.0516(3) 0.70624(15) 0.11810(12) 0.0718(7) Uani 1 1 d . . . . .
F3 F 1.1650(3) 0.61814(11) 0.66131(19) 0.0997(9) Uani 1 1 d . . . . .
N12 N 0.2949(3) 0.79619(11) 0.38898(13) 0.0418(5) Uani 1 1 d . . . . .
C2 C 0.1641(3) 0.64607(14) 0.31557(14) 0.0389(5) Uani 1 1 d . . . . .
N8 N 0.5200(4) 0.83383(13) 0.47922(16) 0.0556(7) Uani 0.783(6) 1 d . . P A 1
C18 C 0.6980(3) 0.68819(14) 0.48046(14) 0.0410(6) Uani 1 1 d . . . . .
C8 C 0.3180(3) 0.75075(14) 0.25140(14) 0.0397(5) Uani 1 1 d . . . . .
C22 C 0.5612(3) 0.60433(13) 0.39753(15) 0.0401(5) Uani 1 1 d . . . . .
H22 H 0.4697 0.5869 0.3595 0.048 Uiso 1 1 calc R . . . .
C17 C 0.6885(3) 0.75187(16) 0.50639(15) 0.0504(7) Uani 0.783(6) 1 d . . P A 1
N4 N 0.0384(3) 0.62905(17) 0.25933(14) 0.0616(8) Uani 1 1 d . . . . .
C7 C 0.3836(3) 0.66729(14) 0.51608(14) 0.0415(6) Uani 1 1 d . . . . .
H7 H 0.4701 0.6899 0.5514 0.050 Uiso 1 1 calc R . . . .
N10 N 0.7987(4) 0.79046(16) 0.54765(17) 0.0639(8) Uani 0.783(6) 1 d . . P A 1
N9 N 0.7657(4) 0.84780(17) 0.56881(18) 0.0778(10) Uani 1 1 d . . . . .
C3 C 0.2090(3) 0.63775(13) 0.39349(14) 0.0369(5) Uani 1 1 d . . . . .
N3 N 0.0230(3) 0.63748(18) 0.19042(14) 0.0690(9) Uani 1 1 d . . . . .
C12 C 0.5329(3) 0.80431(14) 0.33636(17) 0.0453(6) Uani 1 1 d . . . . .
H12 H 0.6101 0.8132 0.3868 0.054 Uiso 1 1 calc R . . . .
C4 C 0.1340(3) 0.60196(16) 0.41469(17) 0.0483(7) Uani 1 1 d . . . . .
H4 H 0.0472 0.5799 0.3785 0.058 Uiso 1 1 calc R . . . .
C5 C 0.1886(3) 0.59910(16) 0.48992(18) 0.0521(7) Uani 1 1 d . . . . .
H5 H 0.1399 0.5745 0.5062 0.062 Uiso 1 1 calc R . . . .
C27 C 0.1508(4) 0.80274(17) 0.3426(2) 0.0548(8) Uani 1 1 d . . . . .
H27 H 0.0947 0.7668 0.3120 0.066 Uiso 1 1 calc R . . . .
C23 C 0.3749(4) 0.84673(14) 0.43366(19) 0.0547(8) Uani 1 1 d . . . . .
C9 C 0.3112(4) 0.77988(15) 0.19114(18) 0.0528(7) Uani 1 1 d . . . . .
H9 H 0.2328 0.7713 0.1409 0.063 Uiso 1 1 calc R . . . .
C10 C 0.4197(4) 0.82063(17) 0.20644(19) 0.0590(8) Uani 1 1 d . . . . .
H10 H 0.4176 0.8406 0.1663 0.071 Uiso 1 1 calc R . . . .
C19 C 0.8246(3) 0.6536(2) 0.50633(18) 0.0591(9) Uani 1 1 d . . . . .
H19 H 0.9158 0.6713 0.5443 0.071 Uiso 1 1 calc R . . . .
C6 C 0.3134(3) 0.63188(16) 0.54106(16) 0.0495(7) Uani 1 1 d . . . . .
H6 H 0.3515 0.6304 0.5929 0.059 Uiso 1 1 calc R . . . .
C11 C 0.5334(4) 0.83362(16) 0.2794(2) 0.0554(8) Uani 1 1 d . . . . .
H11 H 0.6096 0.8619 0.2900 0.067 Uiso 1 1 calc R . . . .
C1 C 0.0929(3) 0.68472(19) 0.17938(15) 0.0545(8) Uani 1 1 d . . . . .
C21 C 0.6827(4) 0.56860(18) 0.4212(2) 0.0580(8) Uani 1 1 d . . . . .
H21 H 0.6753 0.5269 0.3999 0.070 Uiso 1 1 calc R . . . .
C16 C 0.6316(5) 0.87498(17) 0.5288(2) 0.0803(13) Uani 0.783(6) 1 d . . P A 1
C20 C 0.8147(4) 0.5934(2) 0.4759(2) 0.0669(10) Uani 1 1 d . . . . .
H20 H 0.8996 0.5689 0.4927 0.080 Uiso 1 1 calc R . . . .
C26 C 0.0828(5) 0.8596(2) 0.3383(3) 0.0824(14) Uani 1 1 d . . . . .
H26 H -0.0191 0.8632 0.3053 0.099 Uiso 1 1 calc R . . . .
O2 O 0.5983(5) 0.93376(16) 0.5379(2) 0.0952(15) Uani 0.783(6) 1 d . . P A 1
C24 C 0.3093(6) 0.90632(18) 0.4302(3) 0.0818(13) Uani 1 1 d . . . . .
H24 H 0.3656 0.9422 0.4609 0.098 Uiso 1 1 calc R . . . .
C25 C 0.1646(7) 0.9116(2) 0.3825(3) 0.0954(17) Uani 1 1 d . . . . .
H25 H 0.1188 0.9517 0.3794 0.114 Uiso 1 1 calc R . . . .
C28 C 0.8917(6) 0.8911(2) 0.6177(3) 0.0915(15) Uani 0.783(6) 1 d . . P A 1
H28 H 0.8496 0.9261 0.6320 0.110 Uiso 0.783(6) 1 calc R . P A 1
C28A C 0.8917(6) 0.8911(2) 0.6177(3) 0.0915(15) Uani 0.217(6) 1 d . . P A 2
H28A H 0.9723 0.8587 0.6444 0.110 Uiso 0.217(6) 1 calc R . P A 2
C17A C 0.5200(4) 0.83383(13) 0.47922(16) 0.0556(7) Uani 0.217(6) 1 d . . P A 2
C16A C 0.7987(4) 0.79046(16) 0.54765(17) 0.0639(8) Uani 0.217(6) 1 d . . P A 2
N10A N 0.6316(5) 0.87498(17) 0.5288(2) 0.0803(13) Uani 0.217(6) 1 d . . P A 2
N8A N 0.6885(3) 0.75187(16) 0.50639(15) 0.0504(7) Uani 0.217(6) 1 d . . P A 2
C31 C 0.2347(6) 0.4744(2) 0.3145(3) 0.0909(14) Uani 1 1 d . . . . .
H31A H 0.1434 0.4506 0.2953 0.109 Uiso 1 1 calc R . . . .
H31B H 0.2112 0.5213 0.3019 0.109 Uiso 1 1 calc R . . . .
C13 C -0.1189(6) 0.6147(4) 0.1251(2) 0.126(3) Uani 1 1 d . . . . .
H13 H -0.1170 0.6183 0.0797 0.151 Uiso 1 1 calc R . . . .
C15 C -0.1408(8) 0.5454(4) 0.1342(3) 0.173(4) Uani 1 1 d . . . . .
H15A H -0.0641 0.5190 0.1382 0.259 Uiso 1 1 calc GR . . . .
H15B H -0.2346 0.5309 0.0906 0.259 Uiso 1 1 calc GR . . . .
H15C H -0.1384 0.5400 0.1797 0.259 Uiso 1 1 calc GR . . . .
C14 C -0.2375(6) 0.6642(6) 0.1146(4) 0.200(5) Uani 1 1 d . . . . .
H14A H -0.2588 0.6544 0.1515 0.300 Uiso 1 1 calc GR . . . .
H14B H -0.3257 0.6595 0.0639 0.300 Uiso 1 1 calc GR . . . .
H14C H -0.2014 0.7091 0.1218 0.300 Uiso 1 1 calc GR . . . .
O2A O 0.9455(10) 0.7625(5) 0.5772(6) 0.053(3) Uani 0.217(6) 1 d . . P . .
C29 C 0.9301(5) 0.9272(2) 0.5734(3) 0.0808(12) Uani 1 1 d . . . . .
H29A H 0.9582 0.8963 0.5493 0.121 Uiso 1 1 calc GR . . A 1
H29B H 1.0110 0.9567 0.6062 0.121 Uiso 1 1 calc GR . . A 1
H29C H 0.8470 0.9529 0.5348 0.121 Uiso 1 1 calc GR . . A 1
C30 C 0.9915(13) 0.8606(5) 0.6869(5) 0.193(7) Uani 0.783(6) 1 d . . P A 1
H30A H 0.9415 0.8450 0.7090 0.290 Uiso 0.783(6) 1 calc GR . P A 1
H30B H 1.0661 0.8922 0.7209 0.290 Uiso 0.783(6) 1 calc GR . P A 1
H30C H 1.0364 0.8235 0.6790 0.290 Uiso 0.783(6) 1 calc GR . P A 1
C30A C 0.8902(17) 0.9155(7) 0.6731(8) 0.051(4) Uani 0.217(6) 1 d . . P A 2
H30D H 0.8144 0.9488 0.6537 0.076 Uiso 0.217(6) 1 calc GR . P A 2
H30E H 0.9840 0.9355 0.7098 0.076 Uiso 0.217(6) 1 calc GR . P A 2
H30F H 0.8713 0.8804 0.6972 0.076 Uiso 0.217(6) 1 calc GR . P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0040 0.0020 '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'
Cl Cl 0.1697 0.1896 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3479 1.1404 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0076 0.0040 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0132 0.0074 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1183 0.1134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0211 0.0125 '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
_geom_angle_publ_flag
N1 Co1 N5 81.76(9) . . ?
N1 Co1 N11 94.74(9) . . ?
N1 Co1 N6 81.57(9) . . ?
N1 Co1 N12 102.10(10) . . ?
N11 Co1 N5 95.49(8) . . ?
N6 Co1 N5 162.49(9) . . ?
N6 Co1 N11 91.20(9) . . ?
N7 Co1 N5 96.40(9) . . ?
N7 Co1 N1 175.74(10) . . ?
N7 Co1 N11 81.59(10) . . ?
N7 Co1 N6 100.59(10) . . ?
N7 Co1 N12 81.72(11) . . ?
N12 Co1 N5 90.55(9) . . ?
N12 Co1 N11 162.77(10) . . ?
N12 Co1 N6 87.72(9) . . ?
F2 P1 F1 89.32(11) . . ?
F2 P1 F5 178.78(14) . . ?
F4 P1 F2 90.28(11) . . ?
F4 P1 F1 179.57(13) . . ?
F4 P1 F5 90.65(12) . . ?
F6 P1 F2 90.45(13) . . ?
F6 P1 F1 87.58(13) . . ?
F6 P1 F4 92.26(15) . . ?
F6 P1 F5 90.30(14) . . ?
F6 P1 F3 177.59(16) . . ?
F5 P1 F1 89.74(11) . . ?
F3 P1 F2 88.88(14) . . ?
F3 P1 F1 90.10(16) . . ?
F3 P1 F4 90.05(17) . . ?
F3 P1 F5 90.34(15) . . ?
C7 N5 Co1 127.41(18) . . ?
C7 N5 C3 119.1(2) . . ?
C3 N5 Co1 113.42(16) . . ?
N2 N1 Co1 111.45(16) . . ?
C2 N1 Co1 115.00(17) . . ?
C2 N1 N2 112.5(2) . . ?
C18 N11 Co1 113.92(18) . . ?
C22 N11 Co1 126.89(18) . . ?
C22 N11 C18 119.2(2) . . ?
C8 N6 Co1 113.86(17) . . ?
C12 N6 Co1 127.35(19) . . ?
C12 N6 C8 118.8(2) . . ?
C8 N2 N1 112.2(2) . . ?
C8 N2 C1 127.7(2) . . ?
C1 N2 N1 118.6(2) . . ?
N8 N7 Co1 111.21(19) . . ?
C17 N7 Co1 114.29(19) . . ?
C17 N7 N8 113.7(2) . . ?
C17A N7 Co1 111.21(19) . . ?
N8A N7 Co1 114.29(19) . . ?
N8A N7 C17A 113.7(2) . . ?
C27 N12 Co1 126.8(2) . . ?
C27 N12 C23 119.3(3) . . ?
C23 N12 Co1 113.8(2) . . ?
N1 C2 C3 111.5(2) . . ?
N4 C2 N1 126.4(2) . . ?
N4 C2 C3 122.0(2) . . ?
C23 N8 N7 112.2(2) . . ?
C23 N8 C16 128.9(3) . . ?
C16 N8 N7 117.7(3) . . ?
N11 C18 C17 113.0(2) . . ?
N11 C18 C19 121.2(3) . . ?
N11 C18 N8A 113.0(2) . . ?
C19 C18 C17 125.9(3) . . ?
C19 C18 N8A 125.9(3) . . ?
N6 C8 N2 113.7(2) . . ?
N6 C8 C9 121.5(3) . . ?
N2 C8 C9 124.8(3) . . ?
N11 C22 H22 119.1 . . ?
N11 C22 C21 121.7(3) . . ?
C21 C22 H22 119.1 . . ?
N7 C17 C18 111.5(2) . . ?
N10 C17 N7 124.5(3) . . ?
N10 C17 C18 123.9(3) . . ?
C2 N4 N3 112.0(2) . . ?
N5 C7 H7 119.3 . . ?
N5 C7 C6 121.4(3) . . ?
C6 C7 H7 119.3 . . ?
C17 N10 N9 114.1(3) . . ?
C17 N10 O2A 116.7(5) . . ?
N9 N10 O2A 128.1(5) . . ?
N10 N9 C28 114.3(4) . . ?
C16 N9 N10 123.0(3) . . ?
C16 N9 C28 118.4(4) . . ?
C16A N9 C28A 114.3(4) . . ?
N10A N9 C28A 118.4(4) . . ?
N10A N9 C16A 123.0(3) . . ?
N5 C3 C2 112.9(2) . . ?
N5 C3 C4 122.4(2) . . ?
C4 C3 C2 124.7(2) . . ?
N4 N3 C13 112.8(3) . . ?
C1 N3 N4 122.9(3) . . ?
C1 N3 C13 118.4(3) . . ?
N6 C12 H12 118.8 . . ?
N6 C12 C11 122.4(3) . . ?
C11 C12 H12 118.8 . . ?
C3 C4 H4 120.9 . . ?
C5 C4 C3 118.2(3) . . ?
C5 C4 H4 120.9 . . ?
C4 C5 H5 120.1 . . ?
C6 C5 C4 119.8(3) . . ?
C6 C5 H5 120.1 . . ?
N12 C27 H27 119.1 . . ?
N12 C27 C26 121.9(4) . . ?
C26 C27 H27 119.1 . . ?
N12 C23 N8 113.9(3) . . ?
N12 C23 C24 120.5(4) . . ?
N12 C23 C17A 113.9(3) . . ?
N8 C23 C24 125.5(4) . . ?
C17A C23 C24 125.5(4) . . ?
C8 C9 H9 120.9 . . ?
C10 C9 C8 118.1(3) . . ?
C10 C9 H9 120.9 . . ?
C9 C10 H10 119.4 . . ?
C9 C10 C11 121.1(3) . . ?
C11 C10 H10 119.4 . . ?
C18 C19 H19 120.7 . . ?
C20 C19 C18 118.6(3) . . ?
C20 C19 H19 120.7 . . ?
C7 C6 H6 120.4 . . ?
C5 C6 C7 119.2(3) . . ?
C5 C6 H6 120.4 . . ?
C12 C11 C10 118.1(3) . . ?
C12 C11 H11 121.0 . . ?
C10 C11 H11 121.0 . . ?
O1 C1 N2 122.3(3) . . ?
O1 C1 N3 123.7(3) . . ?
N3 C1 N2 114.0(2) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 C22 119.4(3) . . ?
C20 C21 H21 120.3 . . ?
N9 C16 N8 115.9(3) . . ?
O2 C16 N8 117.7(5) . . ?
O2 C16 N9 126.1(4) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.0(3) . . ?
C21 C20 H20 120.0 . . ?
C27 C26 H26 120.6 . . ?
C27 C26 C25 118.8(4) . . ?
C25 C26 H26 120.6 . . ?
C23 C24 H24 120.6 . . ?
C25 C24 C23 118.7(4) . . ?
C25 C24 H24 120.6 . . ?
C26 C25 H25 119.6 . . ?
C24 C25 C26 120.7(4) . . ?
C24 C25 H25 119.6 . . ?
N9 C28 H28 102.5 . . ?
C29 C28 N9 110.6(4) . . ?
C29 C28 H28 102.5 . . ?
C30 C28 N9 110.8(4) . . ?
C30 C28 H28 102.5 . . ?
C30 C28 C29 124.7(7) . . ?
N9 C28A H28A 101.7 . . ?
C29 C28A N9 110.6(4) . . ?
C29 C28A H28A 101.7 . . ?
C30A C28A N9 112.0(7) . . ?
C30A C28A H28A 101.7 . . ?
C30A C28A C29 125.3(7) . . ?
C23 C17A N7 112.2(2) . . ?
C23 C17A N10A 128.9(3) . . ?
N10A C17A N7 117.7(3) . . ?
N9 C16A O2A 128.1(5) . . ?
N8A C16A N9 114.1(3) . . ?
N8A C16A O2A 116.7(5) . . ?
N9 N10A C17A 115.9(3) . . ?
N7 N8A C18 111.5(2) . . ?
C16A N8A N7 124.5(3) . . ?
C16A N8A C18 123.9(3) . . ?
Cl1 C31 H31A 109.2 . . ?
Cl1 C31 H31B 109.2 . . ?
Cl2 C31 Cl1 111.9(3) . . ?
Cl2 C31 H31A 109.2 . . ?
Cl2 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
N3 C13 H13 107.6 . . ?
N3 C13 C14 107.5(6) . . ?
C15 C13 N3 110.3(5) . . ?
C15 C13 H13 107.6 . . ?
C15 C13 C14 116.1(6) . . ?
C14 C13 H13 107.6 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28A C30A H30D 109.5 . . ?
C28A C30A H30E 109.5 . . ?
C28A C30A H30F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
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
Co1 N5 1.964(2) . ?
Co1 N1 1.878(2) . ?
Co1 N11 1.945(2) . ?
Co1 N6 1.934(2) . ?
Co1 N7 1.872(2) . ?
Co1 N12 1.927(2) . ?
P1 F2 1.5858(18) . ?
P1 F1 1.6047(19) . ?
P1 F4 1.581(2) . ?
P1 F6 1.573(2) . ?
P1 F5 1.5900(19) . ?
P1 F3 1.576(2) . ?
Cl1 C31 1.731(6) . ?
Cl2 C31 1.714(5) . ?
N5 C7 1.335(3) . ?
N5 C3 1.349(3) . ?
N1 N2 1.425(3) . ?
N1 C2 1.356(3) . ?
N11 C18 1.348(3) . ?
N11 C22 1.344(3) . ?
N6 C8 1.355(3) . ?
N6 C12 1.341(4) . ?
N2 C8 1.382(4) . ?
N2 C1 1.388(4) . ?
N7 N8 1.426(3) . ?
N7 C17 1.371(4) . ?
N7 C17A 1.426(3) . ?
N7 N8A 1.371(4) . ?
O1 C1 1.214(4) . ?
N12 C27 1.345(4) . ?
N12 C23 1.350(4) . ?
C2 N4 1.285(4) . ?
C2 C3 1.474(3) . ?
N8 C23 1.372(5) . ?
N8 C16 1.381(5) . ?
C18 C17 1.445(5) . ?
C18 C19 1.393(4) . ?
C18 N8A 1.445(5) . ?
C8 C9 1.399(4) . ?
C22 H22 0.9500 . ?
C22 C21 1.368(4) . ?
C17 N10 1.304(4) . ?
N4 N3 1.415(4) . ?
C7 H7 0.9500 . ?
C7 C6 1.391(4) . ?
N10 N9 1.384(5) . ?
N10 O2A 1.507(10) . ?
N9 C16 1.362(6) . ?
N9 C28 1.487(4) . ?
N9 C28A 1.487(4) . ?
N9 C16A 1.384(5) . ?
N9 N10A 1.362(6) . ?
C3 C4 1.381(4) . ?
N3 C1 1.352(4) . ?
N3 C13 1.484(5) . ?
C12 H12 0.9500 . ?
C12 C11 1.377(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.380(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.372(5) . ?
C27 H27 0.9500 . ?
C27 C26 1.365(5) . ?
C23 C24 1.405(5) . ?
C23 C17A 1.372(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.356(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.382(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.371(6) . ?
C6 H6 0.9500 . ?
C11 H11 0.9500 . ?
C21 H21 0.9500 . ?
C21 C20 1.366(5) . ?
C16 O2 1.306(6) . ?
C20 H20 0.9500 . ?
C26 H26 0.9500 . ?
C26 C25 1.375(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.350(8) . ?
C25 H25 0.9500 . ?
C28 H28 1.0000 . ?
C28 C29 1.461(7) . ?
C28 C30 1.409(10) . ?
C28A H28A 1.0000 . ?
C28A C29 1.461(7) . ?
C28A C30A 1.311(14) . ?
C17A N10A 1.381(5) . ?
C16A N8A 1.304(4) . ?
C16A O2A 1.507(10) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C13 H13 1.0000 . ?
C13 C15 1.470(10) . ?
C13 C14 1.586(12) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
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 -0.113 -0.220 0.375 133.3 17.4 ?
2 0.113 0.220 0.625 133.3 17.6 ?
3 0.387 0.720 0.875 133.3 17.5 ?
4 0.613 0.280 0.125 133.3 17.5 ?
