#------------------------------------------------------------------------------
#$Date: 2020-07-06 06:03:23 +0300 (Mon, 06 Jul 2020) $
#$Revision: 253889 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/44/7704418.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_7704418
loop_
_publ_author_name
'Yi, Gangji'
'Zhang, Chunyang'
'Zhao, Wen'
'Cui, Huihui'
'Chen, Lei'
'Wang, Zhenxing'
'Chen, Xue-Tai'
'Yuan, Aihua'
'Liu, Yuan-Zhong'
'Ouyang, Zhong-Wen'
_publ_section_title
;
 Structure, magnetic anisotropy and relaxation behavior of
 seven-coordinate Co(ii) single-ion magnets perturbed by counter-anions.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7620
_journal_page_last               7627
_journal_paper_doi               10.1039/d0dt01232g
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C31 H31 Co F12 N7 P2'
_chemical_formula_weight         850.50
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-05-12 deposited with the CCDC.	2020-05-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.6301(11)
_cell_length_b                   17.5943(10)
_cell_length_c                   19.3260(11)
_cell_measurement_reflns_used    18256
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.221
_cell_measurement_theta_min      2.517
_cell_volume                     7014.8(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'DIMOND(Brandenburg & Putz, 2005)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_unetI/netI     0.0517
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            63238
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.503
_diffrn_reflns_theta_min         1.974
_exptl_absorpt_coefficient_mu    0.680
_exptl_absorpt_correction_T_max  0.908
_exptl_absorpt_correction_T_min  0.871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_description       block
_exptl_crystal_F_000             3448
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.914
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details
;
 Flack x determined using 4390 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.005(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     955
_refine_ls_number_reflns         15876
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_gt           0.0545
_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)+(0.0858P)²+1.6506P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1411
_refine_ls_wR_factor_ref         0.1592
_reflns_Friedel_coverage         0.915
_reflns_Friedel_fraction_full    0.978
_reflns_Friedel_fraction_max     0.971
_reflns_number_gt                12044
_reflns_number_total             15876
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01232g3.cif
_cod_data_source_block           3-PF6
_cod_depositor_comments
'Adding full bibliography for 7704416--7704418.cif.'
_cod_database_code               7704418
_shelx_shelxl_version_number     2016/6
_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_min   0.876
_shelx_estimated_absorpt_t_max   0.911
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, 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
Co2 Co 0.81398(3) 0.55778(5) 0.76960(5) 0.03987(19) Uani 1 1 d . . . . .
Co1 Co 0.03523(4) 0.03369(4) 0.14796(4) 0.03849(18) Uani 1 1 d . . . . .
N1 N 0.0537(3) 0.0398(3) 0.2631(3) 0.0436(11) Uani 1 1 d . . . . .
N2 N 0.1201(3) -0.0608(3) 0.1827(3) 0.0491(13) Uani 1 1 d . . . . .
N3 N 0.1190(2) 0.1011(3) 0.1542(3) 0.0406(10) Uani 1 1 d . . . . .
N4 N 0.0608(2) 0.0522(3) 0.0356(3) 0.0415(11) Uani 1 1 d . . . . .
N5 N -0.0196(3) 0.1399(3) 0.1110(3) 0.0421(11) Uani 1 1 d . . . . .
N6 N -0.0595(3) 0.0223(3) 0.1970(3) 0.0420(11) Uani 1 1 d . . . . .
N7 N 0.0115(3) -0.0734(3) 0.0948(3) 0.0458(12) Uani 1 1 d . . . . .
N8 N 0.7161(2) 0.5452(3) 0.7174(3) 0.0418(11) Uani 1 1 d . . . . .
N9 N 0.7439(2) 0.5349(3) 0.8537(3) 0.0415(11) Uani 1 1 d . . . . .
N10 N 0.8141(3) 0.4519(4) 0.6610(4) 0.0587(16) Uani 1 1 d . . . . .
N11 N 0.8259(2) 0.6213(3) 0.6785(3) 0.0422(11) Uani 1 1 d . . . . .
N12 N 0.9208(2) 0.5840(3) 0.7685(3) 0.0449(11) Uani 1 1 d . . . . .
N13 N 0.8291(2) 0.6585(3) 0.8383(3) 0.0458(12) Uani 1 1 d . . . . .
N14 N 0.8608(2) 0.4544(3) 0.8028(3) 0.0428(12) Uani 1 1 d . . . . .
C1 C 0.0009(3) 0.0783(4) 0.0021(3) 0.0477(15) Uani 1 1 d . . . . .
H1A H -0.030554 0.037371 0.001046 0.057 Uiso 1 1 calc R U . . .
H1B H 0.009941 0.093607 -0.045116 0.057 Uiso 1 1 calc R U . . .
C2 C -0.0261(3) 0.1450(4) 0.0425(3) 0.0440(13) Uani 1 1 d . . . . .
C3 C -0.0558(3) 0.2061(4) 0.0098(4) 0.0532(16) Uani 1 1 d . . . . .
H3 H -0.059548 0.207667 -0.038101 0.064 Uiso 1 1 calc R U . . .
C4 C -0.0795(4) 0.2642(5) 0.0502(5) 0.065(2) Uani 1 1 d . . . . .
H4 H -0.099351 0.305969 0.029792 0.078 Uiso 1 1 calc R U . . .
C5 C -0.0736(4) 0.2601(4) 0.1211(4) 0.0551(17) Uani 1 1 d . . . . .
H5 H -0.089241 0.298761 0.149346 0.066 Uiso 1 1 calc R U . . .
C6 C -0.0438(3) 0.1972(4) 0.1486(4) 0.0463(13) Uani 1 1 d . . . . .
H6 H -0.040232 0.194209 0.196523 0.056 Uiso 1 1 calc R U . . .
C7 C 0.1123(3) 0.1100(4) 0.0290(3) 0.0490(15) Uani 1 1 d . . . . .
H7A H 0.093037 0.158040 0.015325 0.059 Uiso 1 1 calc R U . . .
H7B H 0.142242 0.094712 -0.007108 0.059 Uiso 1 1 calc R U . . .
C8 C 0.1493(3) 0.1210(4) 0.0959(3) 0.0428(13) Uani 1 1 d . . . . .
C9 C 0.2108(4) 0.1517(4) 0.0970(4) 0.0571(17) Uani 1 1 d . . . . .
H9 H 0.231715 0.164506 0.056016 0.068 Uiso 1 1 calc R U . . .
C10 C 0.2408(4) 0.1633(5) 0.1600(4) 0.065(2) Uani 1 1 d . . . . .
H10 H 0.282009 0.184563 0.161725 0.078 Uiso 1 1 calc R U . . .
C11 C 0.2098(4) 0.1434(5) 0.2201(4) 0.0575(18) Uani 1 1 d . . . . .
H11 H 0.229075 0.152009 0.262915 0.069 Uiso 1 1 calc R U . . .
C12 C 0.1487(3) 0.1100(4) 0.2154(3) 0.0445(14) Uani 1 1 d . . . . .
C13 C 0.0805(4) -0.0204(4) 0.0050(4) 0.0537(17) Uani 1 1 d . . . . .
H13A H 0.126494 -0.027961 0.012543 0.064 Uiso 1 1 calc R U . . .
H13B H 0.073023 -0.018806 -0.044583 0.064 Uiso 1 1 calc R U . . .
C14 C 0.0436(3) -0.0859(4) 0.0356(3) 0.0481(15) Uani 1 1 d . . . . .
C15 C 0.0474(4) -0.1581(5) 0.0053(4) 0.064(2) Uani 1 1 d . . . . .
H15 H 0.069421 -0.164981 -0.036240 0.077 Uiso 1 1 calc R U . . .
C16 C 0.0185(4) -0.2180(5) 0.0376(4) 0.067(2) Uani 1 1 d . . . . .
H16 H 0.020746 -0.266585 0.018690 0.080 Uiso 1 1 calc R U . . .
C17 C -0.0145(4) -0.2053(4) 0.0991(4) 0.062(2) Uani 1 1 d . . . . .
H17 H -0.034760 -0.245244 0.122026 0.075 Uiso 1 1 calc R U . . .
C18 C -0.0167(4) -0.1329(4) 0.1259(4) 0.0532(16) Uani 1 1 d . . . . .
H18 H -0.038791 -0.124896 0.167241 0.064 Uiso 1 1 calc R U . . .
C19 C 0.1127(4) 0.0848(5) 0.2789(4) 0.0624(19) Uani 1 1 d . . . . .
H19A H 0.141510 0.054345 0.307354 0.075 Uiso 1 1 calc R U . . .
H19B H 0.100437 0.129232 0.305534 0.075 Uiso 1 1 calc R U . . .
C20 C -0.0035(4) 0.0724(4) 0.2973(3) 0.0503(16) Uani 1 1 d . . . . .
H20A H -0.001104 0.127414 0.295387 0.060 Uiso 1 1 calc R U . . .
H20B H -0.003784 0.057382 0.345620 0.060 Uiso 1 1 calc R U . . .
C21 C -0.0651(4) 0.0461(4) 0.2632(4) 0.0494(15) Uani 1 1 d . . . . .
C22 C -0.1245(4) 0.0497(4) 0.2960(4) 0.062(2) Uani 1 1 d . . . . .
H22 H -0.127309 0.065404 0.341821 0.075 Uiso 1 1 calc R U . . .
C23 C -0.1791(4) 0.0300(5) 0.2602(5) 0.075(3) Uani 1 1 d . . . . .
H23 H -0.219401 0.032330 0.281556 0.090 Uiso 1 1 calc R U . . .
C24 C -0.1743(4) 0.0068(5) 0.1929(4) 0.064(2) Uani 1 1 d . . . . .
H24 H -0.210853 -0.007312 0.167906 0.076 Uiso 1 1 calc R U . . .
C25 C -0.1141(3) 0.0051(4) 0.1636(4) 0.0526(16) Uani 1 1 d . . . . .
H25 H -0.111031 -0.008976 0.117283 0.063 Uiso 1 1 calc R U . . .
C26 C 0.0618(3) -0.0393(4) 0.2876(4) 0.0462(15) Uani 1 1 d . . . . .
H26A H 0.021044 -0.066305 0.282374 0.055 Uiso 1 1 calc R U . . .
H26B H 0.072695 -0.038877 0.336451 0.055 Uiso 1 1 calc R U . . .
C27 C 0.1133(3) -0.0803(4) 0.2487(3) 0.0456(14) Uani 1 1 d . . . . .
C28 C 0.1515(4) -0.1343(5) 0.2798(5) 0.065(2) Uani 1 1 d . . . . .
H28 H 0.146074 -0.145279 0.326529 0.078 Uiso 1 1 calc R U . . .
C29 C 0.1985(4) -0.1725(5) 0.2416(5) 0.074(2) Uani 1 1 d . . . . .
H29 H 0.223348 -0.210886 0.261385 0.089 Uiso 1 1 calc R U . . .
C30 C 0.2067(4) -0.1518(5) 0.1740(5) 0.071(2) Uani 1 1 d . . . . .
H30 H 0.238743 -0.174423 0.147116 0.085 Uiso 1 1 calc R U . . .
C31 C 0.1666(4) -0.0965(4) 0.1462(5) 0.0614(18) Uani 1 1 d . . . . .
H31 H 0.172093 -0.083460 0.099917 0.074 Uiso 1 1 calc R U . . .
C32 C 0.6671(3) 0.5729(4) 0.7664(4) 0.0514(15) Uani 1 1 d . . . . .
H32A H 0.624423 0.556120 0.751883 0.062 Uiso 1 1 calc R U . . .
H32B H 0.667265 0.628061 0.766986 0.062 Uiso 1 1 calc R U . . .
C33 C 0.6812(3) 0.5433(4) 0.8377(4) 0.0431(14) Uani 1 1 d . . . . .
C34 C 0.6323(3) 0.5311(4) 0.8866(4) 0.0564(18) Uani 1 1 d . . . . .
H34 H 0.589059 0.538377 0.874807 0.068 Uiso 1 1 calc R U . . .
C35 C 0.6488(4) 0.5083(5) 0.9517(4) 0.0574(18) Uani 1 1 d . . . . .
H35 H 0.617034 0.497274 0.984328 0.069 Uiso 1 1 calc R U . . .
C36 C 0.7142(4) 0.5018(4) 0.9681(4) 0.0571(17) Uani 1 1 d . . . . .
H36 H 0.727024 0.488956 1.012690 0.068 Uiso 1 1 calc R U . . .
C37 C 0.7591(3) 0.5147(4) 0.9178(4) 0.0491(15) Uani 1 1 d . . . . .
H37 H 0.802710 0.509016 0.929006 0.059 Uiso 1 1 calc R U . . .
C38 C 0.7037(3) 0.4639(4) 0.7032(4) 0.0457(14) Uani 1 1 d . . . . .
H38A H 0.661349 0.459145 0.681740 0.055 Uiso 1 1 calc R U . . .
H38B H 0.702253 0.436732 0.746822 0.055 Uiso 1 1 calc R U . . .
C39 C 0.7524(3) 0.4268(4) 0.6577(4) 0.0465(14) Uani 1 1 d . . . . .
C40 C 0.7350(4) 0.3664(5) 0.6146(5) 0.069(2) Uani 1 1 d . . . . .
H40 H 0.692253 0.349803 0.612732 0.083 Uiso 1 1 calc R U . . .
C41 C 0.7817(5) 0.3321(6) 0.5753(6) 0.083(3) Uani 1 1 d . . . . .
H41 H 0.771571 0.291555 0.546300 0.100 Uiso 1 1 calc R U . . .
C42 C 0.8439(5) 0.3592(6) 0.5799(6) 0.082(3) Uani 1 1 d . . . . .
H42 H 0.876723 0.336737 0.554142 0.098 Uiso 1 1 calc R U . . .
C43 C 0.8573(4) 0.4180(6) 0.6214(5) 0.073(2) Uani 1 1 d . . . . .
H43 H 0.899741 0.435895 0.622406 0.087 Uiso 1 1 calc R U . . .
C44 C 0.7145(3) 0.5898(4) 0.6521(4) 0.0540(16) Uani 1 1 d . . . . .
H44A H 0.683607 0.630892 0.657345 0.065 Uiso 1 1 calc R U . . .
H44B H 0.699160 0.557144 0.615165 0.065 Uiso 1 1 calc R U . . .
C45 C 0.7786(3) 0.6226(4) 0.6314(3) 0.0453(14) Uani 1 1 d . . . . .
C46 C 0.7880(4) 0.6519(4) 0.5662(4) 0.0506(15) Uani 1 1 d . . . . .
H46 H 0.753809 0.654490 0.535000 0.061 Uiso 1 1 calc R U . . .
C47 C 0.8484(4) 0.6773(4) 0.5477(4) 0.0557(17) Uani 1 1 d . . . . .
H47 H 0.855933 0.695960 0.503384 0.067 Uiso 1 1 calc R U . . .
C48 C 0.8985(4) 0.6747(4) 0.5965(4) 0.0507(15) Uani 1 1 d . . . . .
H48 H 0.939987 0.691255 0.585295 0.061 Uiso 1 1 calc R U . . .
C49 C 0.8847(3) 0.6469(3) 0.6615(3) 0.0436(14) Uani 1 1 d . . . . .
C50 C 0.9345(3) 0.6454(4) 0.7184(4) 0.0498(15) Uani 1 1 d . . . . .
H50A H 0.977210 0.637733 0.698537 0.060 Uiso 1 1 calc R U . . .
H50B H 0.934614 0.693891 0.742303 0.060 Uiso 1 1 calc R U . . .
C51 C 0.9372(3) 0.6077(4) 0.8395(4) 0.0503(16) Uani 1 1 d . . . . .
H51A H 0.980510 0.629098 0.840572 0.060 Uiso 1 1 calc R U . . .
H51B H 0.936092 0.564147 0.870216 0.060 Uiso 1 1 calc R U . . .
C52 C 0.8888(3) 0.6660(4) 0.8628(4) 0.0511(16) Uani 1 1 d . . . . .
C53 C 0.9065(4) 0.7259(5) 0.9069(4) 0.065(2) Uani 1 1 d . . . . .
H53 H 0.949198 0.731100 0.921722 0.078 Uiso 1 1 calc R U . . .
C54 C 0.8606(5) 0.7762(5) 0.9275(4) 0.070(2) Uani 1 1 d . . . . .
H54 H 0.871154 0.815678 0.957408 0.084 Uiso 1 1 calc R U . . .
C55 C 0.7979(4) 0.7680(5) 0.9034(5) 0.069(2) Uani 1 1 d . . . . .
H55 H 0.765551 0.801874 0.916586 0.082 Uiso 1 1 calc R U . . .
C56 C 0.7845(3) 0.7086(4) 0.8596(4) 0.0530(16) Uani 1 1 d . . . . .
H56 H 0.742181 0.702823 0.843802 0.064 Uiso 1 1 calc R U . . .
C57 C 0.9545(3) 0.5135(4) 0.7503(4) 0.0547(18) Uani 1 1 d . . . . .
H57A H 0.999694 0.517188 0.763739 0.066 Uiso 1 1 calc R U . . .
H57B H 0.952647 0.505858 0.700675 0.066 Uiso 1 1 calc R U . . .
C58 C 0.9240(3) 0.4478(4) 0.7860(4) 0.0491(15) Uani 1 1 d . . . . .
C59 C 0.9573(4) 0.3801(5) 0.7976(5) 0.068(2) Uani 1 1 d . . . . .
H59 H 1.000865 0.376355 0.785912 0.081 Uiso 1 1 calc R U . . .
C60 C 0.9262(4) 0.3191(5) 0.8261(6) 0.079(3) Uani 1 1 d . . . . .
H60 H 0.947999 0.273496 0.833352 0.095 Uiso 1 1 calc R U . . .
C61 C 0.8618(4) 0.3265(4) 0.8438(5) 0.066(2) Uani 1 1 d . . . . .
H61 H 0.839557 0.286229 0.863873 0.079 Uiso 1 1 calc R U . . .
C62 C 0.8312(3) 0.3940(4) 0.8313(4) 0.0480(14) Uani 1 1 d . . . . .
H62 H 0.787650 0.398333 0.843139 0.058 Uiso 1 1 calc R U . . .
F1 F 0.9128(3) 0.3211(3) 0.4040(3) 0.0799(14) Uani 1 1 d . . . . .
F2 F 0.9429(3) 0.2475(3) 0.3179(4) 0.0944(18) Uani 1 1 d . . . . .
F3 F 0.9048(3) 0.3632(3) 0.2953(3) 0.0935(19) Uani 1 1 d . . . . .
F4 F 0.8445(3) 0.2615(4) 0.2683(3) 0.114(2) Uani 1 1 d . . . . .
F5 F 0.8152(2) 0.3389(4) 0.3548(4) 0.103(2) Uani 1 1 d . . . . .
F6 F 0.8526(3) 0.2203(3) 0.3763(4) 0.111(2) Uani 1 1 d . . . . .
F7 F 0.9416(4) 0.5558(4) 0.1179(3) 0.106(2) Uani 1 1 d . . . . .
F8 F 1.0073(4) 0.4680(4) 0.0705(4) 0.116(3) Uani 1 1 d . . . . .
F9 F 0.9991(3) 0.5776(4) 0.0180(5) 0.133(3) Uani 1 1 d . . . . .
F10 F 0.9555(4) 0.4776(4) -0.0278(3) 0.108(2) Uani 1 1 d . . . . .
F11 F 0.8930(3) 0.5703(5) 0.0186(4) 0.113(2) Uani 1 1 d . . . . .
F12 F 0.8989(4) 0.4573(4) 0.0678(5) 0.138(3) Uani 1 1 d . . . . .
F13 F 0.1470(4) 0.1803(8) 0.8766(5) 0.202(6) Uani 1 1 d . . . . .
F14 F 0.1007(4) 0.2859(5) 0.8511(6) 0.157(4) Uani 1 1 d . . . . .
F15 F 0.0508(4) 0.2342(7) 0.7679(5) 0.177(5) Uani 1 1 d . . . . .
F16 F 0.0960(4) 0.1296(4) 0.7870(10) 0.243(8) Uani 1 1 d . . . . .
F17 F 0.0405(3) 0.1929(6) 0.8718(6) 0.169(5) Uani 1 1 d . . . . .
F18 F 0.1592(3) 0.2233(5) 0.7760(4) 0.122(2) Uani 1 1 d . . . . .
F19 F 0.7548(8) -0.0003(11) 0.5090(11) 0.293(9) Uani 1 1 d . . . . .
F20 F 0.7227(8) -0.0362(13) 0.4118(11) 0.361(16) Uani 1 1 d . . . . .
F21 F 0.6572(8) -0.0404(7) 0.4919(13) 0.327(14) Uani 1 1 d . . . . .
F22 F 0.6734(7) 0.0690(6) 0.5167(9) 0.225(7) Uani 1 1 d . . . . .
F23 F 0.7568(7) 0.0730(7) 0.4426(9) 0.220(6) Uani 1 1 d . . . . .
F24 F 0.6625(16) 0.048(2) 0.4219(13) 0.51(2) Uani 1 1 d . U . . .
P1 P 0.87755(8) 0.29194(10) 0.33644(10) 0.0486(4) Uani 1 1 d . . . . .
P2 P 0.94987(9) 0.51725(12) 0.04492(10) 0.0512(4) Uani 1 1 d . . . . .
P3 P 0.09888(9) 0.20436(11) 0.82434(12) 0.0573(5) Uani 1 1 d . . . . .
P4 P 0.70356(11) 0.01639(18) 0.46552(12) 0.0779(7) Uani 1 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'
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
_geom_angle_publ_flag
N11 Co2 N14 130.2(2) . . ?
N11 Co2 N9 142.1(2) . . ?
N14 Co2 N9 85.46(19) . . ?
N11 Co2 N13 93.4(2) . . ?
N14 Co2 N13 115.4(2) . . ?
N9 Co2 N13 78.4(2) . . ?
N11 Co2 N12 76.6(2) . . ?
N14 Co2 N12 74.79(19) . . ?
N9 Co2 N12 133.1(2) . . ?
N13 Co2 N12 72.9(2) . . ?
N11 Co2 N8 77.49(19) . . ?
N14 Co2 N8 116.63(19) . . ?
N9 Co2 N8 74.2(2) . . ?
N13 Co2 N8 117.8(2) . . ?
N12 Co2 N8 152.5(2) . . ?
N11 Co2 N10 74.1(2) . . ?
N14 Co2 N10 70.26(19) . . ?
N9 Co2 N10 115.43(19) . . ?
N13 Co2 N10 165.94(19) . . ?
N12 Co2 N10 97.4(2) . . ?
N8 Co2 N10 66.62(18) . . ?
N3 Co1 N6 139.8(2) . . ?
N3 Co1 N7 133.9(2) . . ?
N6 Co1 N7 85.7(2) . . ?
N3 Co1 N4 77.4(2) . . ?
N6 Co1 N4 129.84(19) . . ?
N7 Co1 N4 74.1(2) . . ?
N3 Co1 N1 77.2(2) . . ?
N6 Co1 N1 74.2(2) . . ?
N7 Co1 N1 122.54(19) . . ?
N4 Co1 N1 154.23(19) . . ?
N3 Co1 N5 87.91(19) . . ?
N6 Co1 N5 76.66(19) . . ?
N7 Co1 N5 116.2(2) . . ?
N4 Co1 N5 72.45(18) . . ?
N1 Co1 N5 110.53(19) . . ?
N3 Co1 N2 77.54(19) . . ?
N6 Co1 N2 116.65(19) . . ?
N7 Co1 N2 73.30(19) . . ?
N4 Co1 N2 100.96(19) . . ?
N1 Co1 N2 69.51(19) . . ?
N5 Co1 N2 165.13(19) . . ?
C20 N1 C26 108.3(5) . . ?
C20 N1 C19 111.0(5) . . ?
C26 N1 C19 110.1(6) . . ?
C20 N1 Co1 109.0(4) . . ?
C26 N1 Co1 106.8(4) . . ?
C19 N1 Co1 111.5(4) . . ?
C27 N2 C31 117.2(7) . . ?
C27 N2 Co1 110.8(5) . . ?
C31 N2 Co1 131.9(5) . . ?
C8 N3 C12 119.9(5) . . ?
C8 N3 Co1 119.1(4) . . ?
C12 N3 Co1 119.5(4) . . ?
C13 N4 C1 109.2(5) . . ?
C13 N4 C7 111.5(5) . . ?
C1 N4 C7 110.6(5) . . ?
C13 N4 Co1 109.1(4) . . ?
C1 N4 Co1 105.8(4) . . ?
C7 N4 Co1 110.5(4) . . ?
C2 N5 C6 116.8(6) . . ?
C2 N5 Co1 114.4(4) . . ?
C6 N5 Co1 128.8(4) . . ?
C25 N6 C21 117.2(6) . . ?
C25 N6 Co1 124.5(4) . . ?
C21 N6 Co1 117.4(5) . . ?
C14 N7 C18 118.0(6) . . ?
C14 N7 Co1 115.5(5) . . ?
C18 N7 Co1 123.7(5) . . ?
C32 N8 C38 108.8(5) . . ?
C32 N8 C44 110.9(5) . . ?
C38 N8 C44 110.4(5) . . ?
C32 N8 Co2 107.1(4) . . ?
C38 N8 Co2 109.4(4) . . ?
C44 N8 Co2 110.2(4) . . ?
C37 N9 C33 118.3(6) . . ?
C37 N9 Co2 125.5(4) . . ?
C33 N9 Co2 116.2(4) . . ?
C43 N10 C39 117.5(7) . . ?
C43 N10 Co2 137.3(6) . . ?
C39 N10 Co2 104.7(5) . . ?
C45 N11 C49 119.3(5) . . ?
C45 N11 Co2 119.7(4) . . ?
C49 N11 Co2 119.5(4) . . ?
C57 N12 C51 110.7(5) . . ?
C57 N12 C50 111.8(6) . . ?
C51 N12 C50 111.0(5) . . ?
C57 N12 Co2 107.0(4) . . ?
C51 N12 Co2 105.9(4) . . ?
C50 N12 Co2 110.1(4) . . ?
C52 N13 C56 117.7(6) . . ?
C52 N13 Co2 114.8(5) . . ?
C56 N13 Co2 127.4(4) . . ?
C62 N14 C58 118.0(6) . . ?
C62 N14 Co2 125.9(4) . . ?
C58 N14 Co2 115.7(4) . . ?
N4 C1 C2 109.0(5) . . ?
N5 C2 C3 123.3(6) . . ?
N5 C2 C1 114.9(6) . . ?
C3 C2 C1 121.8(6) . . ?
C4 C3 C2 118.3(7) . . ?
C5 C4 C3 119.7(7) . . ?
C6 C5 C4 117.8(7) . . ?
N5 C6 C5 124.2(7) . . ?
N4 C7 C8 112.1(5) . . ?
N3 C8 C9 121.4(6) . . ?
N3 C8 C7 116.8(5) . . ?
C9 C8 C7 121.8(6) . . ?
C8 C9 C10 118.9(7) . . ?
C11 C10 C9 120.1(7) . . ?
C10 C11 C12 118.3(7) . . ?
N3 C12 C11 121.4(6) . . ?
N3 C12 C19 117.4(6) . . ?
C11 C12 C19 121.2(6) . . ?
N4 C13 C14 111.7(6) . . ?
N7 C14 C15 122.3(7) . . ?
N7 C14 C13 117.4(6) . . ?
C15 C14 C13 120.2(7) . . ?
C16 C15 C14 119.1(8) . . ?
C15 C16 C17 118.8(7) . . ?
C18 C17 C16 119.2(8) . . ?
N7 C18 C17 122.7(7) . . ?
N1 C19 C12 113.3(5) . . ?
N1 C20 C21 111.2(5) . . ?
N6 C21 C22 121.6(7) . . ?
N6 C21 C20 116.0(6) . . ?
C22 C21 C20 122.3(7) . . ?
C23 C22 C21 119.2(8) . . ?
C24 C23 C22 119.9(8) . . ?
C25 C24 C23 117.9(8) . . ?
N6 C25 C24 124.2(7) . . ?
N1 C26 C27 112.0(5) . . ?
N2 C27 C28 122.5(7) . . ?
N2 C27 C26 115.8(6) . . ?
C28 C27 C26 121.6(6) . . ?
C27 C28 C29 120.2(8) . . ?
C30 C29 C28 117.7(8) . . ?
C29 C30 C31 118.9(8) . . ?
N2 C31 C30 123.4(8) . . ?
N8 C32 C33 110.0(5) . . ?
N9 C33 C34 121.6(6) . . ?
N9 C33 C32 116.0(5) . . ?
C34 C33 C32 122.2(6) . . ?
C35 C34 C33 119.3(6) . . ?
C34 C35 C36 118.4(6) . . ?
C37 C36 C35 119.0(7) . . ?
N9 C37 C36 123.3(7) . . ?
N8 C38 C39 114.7(5) . . ?
N10 C39 C40 121.4(7) . . ?
N10 C39 C38 117.7(6) . . ?
C40 C39 C38 120.9(6) . . ?
C41 C40 C39 119.2(8) . . ?
C40 C41 C42 117.9(9) . . ?
C43 C42 C41 120.2(9) . . ?
N10 C43 C42 123.9(8) . . ?
N8 C44 C45 114.3(5) . . ?
N11 C45 C46 121.9(6) . . ?
N11 C45 C44 117.1(5) . . ?
C46 C45 C44 121.0(6) . . ?
C47 C46 C45 119.4(6) . . ?
C46 C47 C48 118.9(6) . . ?
C49 C48 C47 118.2(6) . . ?
N11 C49 C48 122.2(6) . . ?
N11 C49 C50 115.7(5) . . ?
C48 C49 C50 122.1(6) . . ?
N12 C50 C49 111.1(5) . . ?
N12 C51 C52 108.7(5) . . ?
N13 C52 C53 122.2(7) . . ?
N13 C52 C51 116.3(6) . . ?
C53 C52 C51 121.5(6) . . ?
C54 C53 C52 119.1(7) . . ?
C53 C54 C55 119.2(8) . . ?
C56 C55 C54 118.4(8) . . ?
N13 C56 C55 123.5(7) . . ?
N12 C57 C58 110.3(5) . . ?
N14 C58 C59 120.7(7) . . ?
N14 C58 C57 117.0(6) . . ?
C59 C58 C57 122.2(6) . . ?
C60 C59 C58 120.4(7) . . ?
C59 C60 C61 118.5(7) . . ?
C62 C61 C60 119.0(8) . . ?
N14 C62 C61 123.3(6) . . ?
F6 P1 F5 92.4(4) . . ?
F6 P1 F4 89.7(4) . . ?
F5 P1 F4 90.8(4) . . ?
F6 P1 F1 90.3(4) . . ?
F5 P1 F1 91.1(4) . . ?
F4 P1 F1 178.0(4) . . ?
F6 P1 F3 178.2(4) . . ?
F5 P1 F3 89.3(3) . . ?
F4 P1 F3 90.1(4) . . ?
F1 P1 F3 89.7(3) . . ?
F6 P1 F2 89.6(4) . . ?
F5 P1 F2 177.5(4) . . ?
F4 P1 F2 90.6(4) . . ?
F1 P1 F2 87.4(3) . . ?
F3 P1 F2 88.6(3) . . ?
F8 P2 F12 92.7(5) . . ?
F8 P2 F9 89.4(5) . . ?
F12 P2 F9 176.8(6) . . ?
F8 P2 F10 88.9(4) . . ?
F12 P2 F10 90.2(4) . . ?
F9 P2 F10 87.5(5) . . ?
F8 P2 F7 92.1(4) . . ?
F12 P2 F7 87.9(5) . . ?
F9 P2 F7 94.4(5) . . ?
F10 P2 F7 177.9(4) . . ?
F8 P2 F11 177.8(5) . . ?
F12 P2 F11 89.4(5) . . ?
F9 P2 F11 88.5(4) . . ?
F10 P2 F11 91.7(4) . . ?
F7 P2 F11 87.3(4) . . ?
F13 P3 F16 95.9(8) . . ?
F13 P3 F14 91.3(8) . . ?
F16 P3 F14 171.0(9) . . ?
F13 P3 F17 94.7(5) . . ?
F16 P3 F17 98.2(8) . . ?
F14 P3 F17 86.5(6) . . ?
F13 P3 F15 176.4(7) . . ?
F16 P3 F15 86.2(7) . . ?
F14 P3 F15 86.4(6) . . ?
F17 P3 F15 87.9(5) . . ?
F13 P3 F18 86.3(5) . . ?
F16 P3 F18 86.1(6) . . ?
F14 P3 F18 89.0(5) . . ?
F17 P3 F18 175.5(5) . . ?
F15 P3 F18 90.9(5) . . ?
F24 P4 F19 165.6(18) . . ?
F24 P4 F20 89.5(19) . . ?
F19 P4 F20 95.2(14) . . ?
F24 P4 F21 95.4(17) . . ?
F19 P4 F21 98.2(14) . . ?
F20 P4 F21 89.5(9) . . ?
F24 P4 F22 83.7(17) . . ?
F19 P4 F22 92.7(13) . . ?
F20 P4 F22 171.1(11) . . ?
F21 P4 F22 85.4(7) . . ?
F24 P4 F23 89.9(16) . . ?
F19 P4 F23 76.5(10) . . ?
F20 P4 F23 90.7(8) . . ?
F21 P4 F23 174.7(14) . . ?
F22 P4 F23 95.0(7) . . ?
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
Co2 N11 2.099(5) . ?
Co2 N14 2.156(5) . ?
Co2 N9 2.212(5) . ?
Co2 N13 2.237(6) . ?
Co2 N12 2.252(5) . ?
Co2 N8 2.267(5) . ?
Co2 N10 2.805(7) . ?
Co1 N3 2.100(5) . ?
Co1 N6 2.181(5) . ?
Co1 N7 2.201(5) . ?
Co1 N4 2.258(5) . ?
Co1 N1 2.261(5) . ?
Co1 N5 2.298(5) . ?
Co1 N2 2.505(6) . ?
N1 C20 1.468(9) . ?
N1 C26 1.480(8) . ?
N1 C19 1.484(9) . ?
N2 C27 1.329(9) . ?
N2 C31 1.347(10) . ?
N3 C8 1.334(8) . ?
N3 C12 1.341(8) . ?
N4 C13 1.465(9) . ?
N4 C1 1.468(8) . ?
N4 C7 1.477(8) . ?
N5 C2 1.333(8) . ?
N5 C6 1.341(8) . ?
N6 C25 1.335(9) . ?
N6 C21 1.350(9) . ?
N7 C14 1.340(8) . ?
N7 C18 1.341(9) . ?
N8 C32 1.470(9) . ?
N8 C38 1.479(8) . ?
N8 C44 1.486(8) . ?
N9 C37 1.327(9) . ?
N9 C33 1.338(8) . ?
N10 C43 1.320(11) . ?
N10 C39 1.349(8) . ?
N11 C45 1.335(8) . ?
N11 C49 1.336(8) . ?
N12 C57 1.465(9) . ?
N12 C51 1.474(9) . ?
N12 C50 1.477(8) . ?
N13 C52 1.326(8) . ?
N13 C56 1.339(9) . ?
N14 C62 1.344(8) . ?
N14 C58 1.350(8) . ?
C1 C2 1.515(9) . ?
C2 C3 1.389(9) . ?
C3 C4 1.376(11) . ?
C4 C5 1.376(11) . ?
C5 C6 1.373(10) . ?
C7 C8 1.515(9) . ?
C8 C9 1.379(10) . ?
C9 C10 1.381(11) . ?
C10 C11 1.370(11) . ?
C11 C12 1.394(10) . ?
C12 C19 1.502(10) . ?
C13 C14 1.503(11) . ?
C14 C15 1.400(10) . ?
C15 C16 1.364(13) . ?
C16 C17 1.389(12) . ?
C17 C18 1.376(10) . ?
C20 C21 1.505(11) . ?
C21 C22 1.381(10) . ?
C22 C23 1.366(13) . ?
C23 C24 1.366(13) . ?
C24 C25 1.365(10) . ?
C26 C27 1.488(10) . ?
C27 C28 1.373(10) . ?
C28 C29 1.391(12) . ?
C29 C30 1.368(13) . ?
C30 C31 1.385(12) . ?
C32 C33 1.501(10) . ?
C33 C34 1.398(10) . ?
C34 C35 1.363(12) . ?
C35 C36 1.390(11) . ?
C36 C37 1.362(10) . ?
C38 C39 1.486(10) . ?
C39 C40 1.396(11) . ?
C40 C41 1.368(13) . ?
C41 C42 1.372(15) . ?
C42 C43 1.337(14) . ?
C44 C45 1.496(9) . ?
C45 C46 1.375(9) . ?
C46 C47 1.370(10) . ?
C47 C48 1.400(10) . ?
C48 C49 1.378(9) . ?
C49 C50 1.507(9) . ?
C51 C52 1.500(11) . ?
C52 C53 1.404(11) . ?
C53 C54 1.356(12) . ?
C54 C55 1.382(12) . ?
C55 C56 1.374(11) . ?
C57 C58 1.485(10) . ?
C58 C59 1.393(10) . ?
C59 C60 1.366(12) . ?
C60 C61 1.377(12) . ?
C61 C62 1.366(10) . ?
F1 P1 1.580(5) . ?
F2 P1 1.600(5) . ?
F3 P1 1.587(5) . ?
F4 P1 1.577(6) . ?
F5 P1 1.570(5) . ?
F6 P1 1.565(6) . ?
F7 P2 1.574(6) . ?
F8 P2 1.549(6) . ?
F9 P2 1.559(6) . ?
F10 P2 1.572(6) . ?
F11 P2 1.583(6) . ?
F12 P2 1.555(6) . ?
F13 P3 1.478(7) . ?
F14 P3 1.526(7) . ?
F15 P3 1.565(8) . ?
F16 P3 1.502(9) . ?
F17 P3 1.528(7) . ?
F18 P3 1.592(7) . ?
F19 P4 1.383(12) . ?
F20 P4 1.446(11) . ?
F21 P4 1.473(11) . ?
F22 P4 1.490(10) . ?
F23 P4 1.548(10) . ?
F24 P4 1.322(16) . ?
