#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:10:54 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179655 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/08/4510883.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_4510883
loop_
_publ_author_name
'Croitor, Lilia'
'Coropceanu, Eduard B.'
'Chisca, Diana'
'Baca, Svetlana G.'
'van Leusen, Jan'
'Kögerler, Paul'
'Bourosh, Polina'
'Kravtsov, Victor Ch.'
'Grabco, Daria'
'Pyrtsac, Constantin'
'Fonari, Marina S.'
_publ_section_title
;
 Effects of Anion and Bipyridyl Bridging Ligand Identity on the Co(II)
 Coordination Networks
;
_journal_issue                   6
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3015
_journal_paper_doi               10.1021/cg500646r
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C43 H42 Co2 F12 N7 O15'
_chemical_formula_sum            'C43 H42 Co2 F12 N7 O15'
_chemical_formula_weight         1242.70
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_method           SHELXL-97
_cell_angle_alpha                103.125(4)
_cell_angle_beta                 91.599(3)
_cell_angle_gamma                104.590(3)
_cell_formula_units_Z            2
_cell_length_a                   11.4430(4)
_cell_length_b                   11.8242(6)
_cell_length_c                   21.1005(8)
_cell_measurement_reflns_used    2550
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0544
_cell_measurement_theta_min      2.8294
_cell_volume                     2679.8(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_sigmaI/netI    0.1112
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15228
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.84
_exptl_absorpt_coefficient_mu    0.730
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97428
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1262
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.571
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     802
_refine_ls_number_reflns         9382
_refine_ls_number_restraints     57
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1387
_refine_ls_R_factor_gt           0.0729
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0668P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1436
_refine_ls_wR_factor_ref         0.1724
_reflns_number_gt                5446
_reflns_number_total             9382
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg500646r_si_001.cif
_cod_data_source_block           comp_2
_cod_depositor_comments
'Adding full bibliography for 4510882--4510886.cif.'
_cod_original_cell_volume        2679.75(19)
_cod_database_code               4510883
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co -0.17980(5) 0.89066(7) 0.34455(3) 0.0345(2) Uani 1 1 d D . .
Co2 Co 0.62273(6) 0.27302(7) 0.15664(3) 0.0373(2) Uani 1 1 d . . .
F1 F 0.8201(10) 0.6208(14) 0.0599(7) 0.242(7) Uani 0.788(11) 1 d PD A 1
F2 F 0.6667(12) 0.6822(8) 0.0835(4) 0.178(5) Uani 0.788(11) 1 d PD A 1
F3 F 0.6480(11) 0.5240(8) 0.0116(4) 0.172(5) Uani 0.788(11) 1 d PD A 1
F1A F 0.783(4) 0.524(3) 0.026(2) 0.242(7) Uani 0.212(11) 1 d PD A 2
F2A F 0.773(3) 0.698(2) 0.0817(19) 0.178(5) Uani 0.212(11) 1 d PD A 2
F3A F 0.574(2) 0.550(3) 0.0444(14) 0.172(5) Uani 0.212(11) 1 d PD A 2
F4 F 0.6817(4) 0.7380(6) 0.6119(3) 0.149(3) Uani 1 1 d . . .
F5 F 0.7119(5) 0.6397(6) 0.5237(3) 0.163(3) Uani 1 1 d . . .
F6 F 0.6866(4) 0.8064(6) 0.5287(3) 0.154(3) Uani 1 1 d . . .
F7 F 0.7431(16) 0.2011(15) 0.4563(4) 0.183(7) Uani 0.776(12) 1 d P B 1
F8 F 0.6029(10) 0.2662(16) 0.4761(5) 0.197(7) Uani 0.776(12) 1 d P B 1
F9 F 0.7657(11) 0.3768(10) 0.4741(4) 0.158(5) Uani 0.776(12) 1 d P B 1
F7A F 0.622(5) 0.356(4) 0.4721(15) 0.183(7) Uani 0.224(12) 1 d P B 2
F8A F 0.824(3) 0.296(6) 0.4438(17) 0.197(7) Uani 0.224(12) 1 d P B 2
F9A F 0.654(5) 0.179(5) 0.4502(19) 0.158(5) Uani 0.224(12) 1 d P B 2
O1 O 0.6531(3) 0.4050(4) 0.10295(18) 0.0459(10) Uani 1 1 d . . .
O2 O 0.7265(4) 0.5799(4) 0.1781(2) 0.0682(13) Uani 1 1 d . . .
O3 O 0.9200(4) 0.7846(4) 0.6250(2) 0.0716(14) Uani 1 1 d . . .
O4 O 0.9255(3) 0.8585(4) 0.53568(18) 0.0567(12) Uani 1 1 d . . .
O5 O 0.6859(3) 0.1852(4) 0.33124(19) 0.0545(11) Uani 1 1 d . . .
O6 O 0.6220(7) 0.3499(6) 0.3609(3) 0.129(3) Uani 1 1 d . . .
O1W O -0.2258(3) 0.7162(4) 0.35714(17) 0.0459(10) Uani 1 1 d D . .
O2W O -0.2036(3) 0.8210(4) 0.24180(16) 0.0437(10) Uani 1 1 d D . .
O3W O -0.1364(3) 1.0636(4) 0.32766(18) 0.0459(10) Uani 1 1 d D . .
O4W O -0.1477(3) 0.9702(4) 0.44620(17) 0.0415(10) Uani 1 1 d D . .
O5W O 0.6626(3) 0.3957(4) 0.24560(18) 0.0495(11) Uani 1 1 d D . .
O6W O 0.5883(3) 0.1319(4) 0.20580(17) 0.0501(11) Uani 1 1 d D . .
O7W O 0.5774(4) 0.1381(4) 0.07004(17) 0.0586(12) Uani 1 1 d D . .
N1 N 0.0106(3) 0.8913(4) 0.3462(2) 0.0360(11) Uani 1 1 d . . .
N2 N 0.6319(3) 0.8961(4) 0.34856(19) 0.0354(11) Uani 1 1 d . . .
N3 N 0.8137(3) 0.2768(4) 0.1561(2) 0.0411(12) Uani 1 1 d . . .
N4 N 1.4338(4) 0.2719(5) 0.1580(2) 0.0432(12) Uani 1 1 d . . .
N5 N -0.0845(5) 0.5611(6) 0.3027(3) 0.0760(18) Uani 1 1 d . . .
N6 N 0.5382(5) 0.5914(5) 0.3275(4) 0.0742(18) Uani 1 1 d . . .
N7 N 0.8998(7) 0.9282(6) 0.1471(3) 0.0769(18) Uani 1 1 d . . .
C1 C 0.0630(4) 0.8503(5) 0.3902(2) 0.0382(14) Uani 1 1 d . . .
H1 H 0.0153 0.8187 0.4203 0.046 Uiso 1 1 calc R . .
C2 C 0.1842(4) 0.8521(5) 0.3935(2) 0.0351(14) Uani 1 1 d . . .
H2 H 0.2158 0.8212 0.4248 0.042 Uiso 1 1 calc R . .
C3 C 0.2590(4) 0.9001(5) 0.3500(2) 0.0270(11) Uani 1 1 d . . .
C4 C 0.2046(4) 0.9447(6) 0.3047(2) 0.0427(15) Uani 1 1 d . . .
H4 H 0.2503 0.9781 0.2745 0.051 Uiso 1 1 calc R . .
C5 C 0.0831(4) 0.9393(5) 0.3048(2) 0.0388(14) Uani 1 1 d . . .
H5 H 0.0493 0.9707 0.2745 0.047 Uiso 1 1 calc R . .
C6 C 0.3882(4) 0.9009(5) 0.3503(2) 0.0302(12) Uani 1 1 d . . .
C7 C 0.4476(4) 0.8998(5) 0.2945(2) 0.0384(14) Uani 1 1 d . . .
H7 H 0.4064 0.9004 0.2560 0.046 Uiso 1 1 calc R . .
C8 C 0.5671(4) 0.8980(6) 0.2951(2) 0.0418(15) Uani 1 1 d . . .
H8 H 0.6048 0.8981 0.2566 0.050 Uiso 1 1 calc R . .
C9 C 0.5760(4) 0.8989(6) 0.4023(2) 0.0463(17) Uani 1 1 d . . .
H9 H 0.6195 0.8989 0.4402 0.056 Uiso 1 1 calc R . .
C10 C 0.4567(4) 0.9018(6) 0.4057(2) 0.0454(16) Uani 1 1 d . . .
H10 H 0.4221 0.9043 0.4452 0.054 Uiso 1 1 calc R . .
C11 C 0.8804(5) 0.3064(6) 0.1090(3) 0.0516(17) Uani 1 1 d . . .
H11 H 0.8441 0.3277 0.0751 0.062 Uiso 1 1 calc R . .
C12 C 1.0009(5) 0.3070(6) 0.1079(3) 0.0500(17) Uani 1 1 d . . .
H12 H 1.0436 0.3285 0.0737 0.060 Uiso 1 1 calc R . .
C13 C 1.0593(4) 0.2757(5) 0.1575(2) 0.0387(14) Uani 1 1 d . . .
C14 C 0.9896(4) 0.2476(6) 0.2073(3) 0.0456(16) Uani 1 1 d . . .
H14 H 1.0233 0.2269 0.2423 0.055 Uiso 1 1 calc R . .
C15 C 0.8696(5) 0.2505(6) 0.2046(3) 0.0488(16) Uani 1 1 d . . .
H15 H 0.8251 0.2328 0.2389 0.059 Uiso 1 1 calc R . .
C16 C 1.1874(4) 0.2741(5) 0.1573(2) 0.0356(13) Uani 1 1 d . . .
C17 C 1.2532(5) 0.2856(6) 0.1046(3) 0.0569(19) Uani 1 1 d . . .
H17 H 1.2160 0.2955 0.0673 0.068 Uiso 1 1 calc R . .
C18 C 1.3733(5) 0.2829(6) 0.1056(3) 0.0549(19) Uani 1 1 d . . .
H18 H 1.4136 0.2888 0.0683 0.066 Uiso 1 1 calc R . .
C19 C 1.3717(5) 0.2623(6) 0.2097(3) 0.0466(16) Uani 1 1 d . . .
H19 H 1.4119 0.2547 0.2468 0.056 Uiso 1 1 calc R . .
C20 C 1.2517(4) 0.2628(6) 0.2118(3) 0.0444(15) Uani 1 1 d . . .
H20 H 1.2134 0.2557 0.2495 0.053 Uiso 1 1 calc R . .
C21 C 0.6932(5) 0.5158(6) 0.1226(3) 0.0476(15) Uani 1 1 d . A .
C22 C 0.7029(10) 0.5813(9) 0.0699(5) 0.122(4) Uani 1 1 d D . .
C23 C -0.0111(6) 0.5971(7) 0.2598(3) 0.069(2) Uani 1 1 d . . .
H23 H -0.0420 0.6272 0.2279 0.083 Uiso 1 1 calc R . .
C24 C 0.1063(5) 0.5932(6) 0.2592(3) 0.0558(17) Uani 1 1 d . . .
H24 H 0.1531 0.6197 0.2274 0.067 Uiso 1 1 calc R . .
C25 C 0.1562(5) 0.5497(5) 0.3060(3) 0.0448(15) Uani 1 1 d . . .
C26 C 0.0791(5) 0.5041(6) 0.3478(3) 0.0602(19) Uani 1 1 d . . .
H26 H 0.1057 0.4663 0.3773 0.072 Uiso 1 1 calc R . .
C27 C -0.0380(5) 0.5145(8) 0.3461(4) 0.082(3) Uani 1 1 d . . .
H27 H -0.0873 0.4875 0.3769 0.099 Uiso 1 1 calc R . .
C28 C 0.2875(5) 0.5560(5) 0.3109(3) 0.0430(14) Uani 1 1 d . . .
C29 C 0.3600(5) 0.5759(6) 0.2617(3) 0.0611(19) Uani 1 1 d . . .
H29 H 0.3257 0.5794 0.2219 0.073 Uiso 1 1 calc R . .
C30 C 0.4824(6) 0.5905(7) 0.2707(4) 0.072(2) Uani 1 1 d . . .
H30 H 0.5288 0.6002 0.2358 0.086 Uiso 1 1 calc R . .
C31 C 0.4676(6) 0.5681(7) 0.3737(4) 0.078(2) Uani 1 1 d . . .
H31 H 0.5038 0.5629 0.4126 0.093 Uiso 1 1 calc R . .
C32 C 0.3454(5) 0.5510(6) 0.3684(3) 0.061(2) Uani 1 1 d . . .
H32 H 0.3008 0.5360 0.4032 0.073 Uiso 1 1 calc R . .
C33 C 0.8293(7) 0.9597(7) 0.1070(3) 0.072(2) Uani 1 1 d . . .
H33 H 0.7519 0.9623 0.1183 0.086 Uiso 1 1 calc R . .
C34 C 0.8649(6) 0.9890(7) 0.0495(3) 0.071(2) Uani 1 1 d . . .
H34 H 0.8124 1.0118 0.0234 0.086 Uiso 1 1 calc R . .
C35 C 0.9785(6) 0.9844(6) 0.0307(3) 0.0580(18) Uani 1 1 d . . .
C36 C 1.0500(7) 0.9512(8) 0.0723(3) 0.088(3) Uani 1 1 d . . .
H36 H 1.1278 0.9471 0.0624 0.106 Uiso 1 1 calc R . .
C37 C 1.0075(9) 0.9238(9) 0.1287(4) 0.104(3) Uani 1 1 d . . .
H37 H 1.0582 0.9007 0.1556 0.125 Uiso 1 1 calc R . .
C38 C 0.8751(5) 0.8026(6) 0.5747(3) 0.0540(17) Uani 1 1 d . . .
C39 C 0.7385(7) 0.7477(9) 0.5597(4) 0.085(3) Uani 1 1 d . . .
C40 C 0.6642(6) 0.2684(7) 0.3704(3) 0.0612(19) Uani 1 1 d . B .
C41 C 0.6973(12) 0.2793(10) 0.4429(4) 0.092(3) Uani 1 1 d . . .
C42 C 0.6408(8) 0.1006(9) 0.8938(5) 0.065(3) Uani 0.792(6) 1 d PD C 1
C43 C 0.7013(12) 0.2331(10) 0.9011(5) 0.090(3) Uani 0.792(6) 1 d PD C 1
O7 O 0.6279(5) 0.0380(6) 0.8376(3) 0.077(2) Uani 0.792(6) 1 d P C 1
O8 O 0.6203(7) 0.0658(7) 0.9439(3) 0.083(2) Uani 0.792(6) 1 d P C 1
F10 F 0.7869(9) 0.2430(8) 0.8598(4) 0.153(4) Uani 0.792(6) 1 d PD C 1
F11 F 0.7573(12) 0.2804(9) 0.9594(5) 0.171(6) Uani 0.792(6) 1 d PD C 1
F12 F 0.6415(9) 0.3075(9) 0.8892(6) 0.177(4) Uani 0.792(6) 1 d PD C 1
C42A C 0.579(3) 0.109(4) 0.898(2) 0.065(3) Uani 0.208(6) 1 d PD C 2
C43A C 0.695(3) 0.206(3) 0.908(2) 0.090(3) Uani 0.208(6) 1 d PD C 2
O7A O 0.552(3) 0.086(3) 0.9378(13) 0.077(2) Uani 0.208(6) 1 d P C 2
O8A O 0.523(2) 0.090(2) 0.8507(10) 0.083(2) Uani 0.208(6) 1 d P C 2
F10A F 0.643(2) 0.297(3) 0.949(2) 0.154(15) Uani 0.208(6) 1 d PD C 2
F11A F 0.699(4) 0.272(4) 0.8562(14) 0.171(6) Uani 0.208(6) 1 d PD C 2
F12A F 0.8171(17) 0.2764(13) 0.9330(14) 0.17(2) Uani 0.208(6) 1 d PD C 2
H1W1 H -0.1871 0.6661 0.3320 0.257 Uiso 1 1 d RD . .
H2W1 H -0.2976 0.6975 0.3758 0.257 Uiso 1 1 d RD . .
H2W2 H -0.221(11) 0.745(2) 0.227(5) 0.257 Uiso 1 1 d D . .
H1W2 H -0.163(10) 0.867(8) 0.220(5) 0.257 Uiso 1 1 d D . .
H1W3 H -0.198(6) 1.092(10) 0.332(6) 0.257 Uiso 1 1 d D . .
H2W3 H -0.069(5) 1.111(8) 0.347(5) 0.257 Uiso 1 1 d D . .
H1W4 H -0.150(11) 0.913(7) 0.465(5) 0.257 Uiso 1 1 d D . .
H2W4 H -0.092(8) 1.035(6) 0.459(6) 0.257 Uiso 1 1 d D . .
H2W5 H 0.665(11) 0.470(3) 0.251(6) 0.257 Uiso 1 1 d D . .
H1W5 H 0.641(11) 0.363(10) 0.277(4) 0.257 Uiso 1 1 d D . .
H1W6 H 0.513(4) 0.091(10) 0.200(5) 0.257 Uiso 1 1 d D . .
H2W6 H 0.622(8) 0.140(12) 0.244(3) 0.257 Uiso 1 1 d D . .
H1W7 H 0.513(7) 0.082(9) 0.071(5) 0.257 Uiso 1 1 d D . .
H2W7 H 0.600(10) 0.139(11) 0.032(3) 0.257 Uiso 1 1 d 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'
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
O1W Co1 O3W 177.54(14) . .
O1W Co1 O4W 93.53(15) . .
O3W Co1 O4W 88.87(16) . .
O1W Co1 O2W 89.75(16) . .
O3W Co1 O2W 87.87(16) . .
O4W Co1 O2W 176.27(16) . .
O1W Co1 N2 90.43(15) . 1_455
O3W Co1 N2 89.05(15) . 1_455
O4W Co1 N2 89.59(14) . 1_455
O2W Co1 N2 92.17(15) . 1_455
O1W Co1 N1 90.26(15) . .
O3W Co1 N1 90.39(16) . .
O4W Co1 N1 87.24(14) . .
O2W Co1 N1 90.97(15) . .
N2 Co1 N1 176.78(16) 1_455 .
O5W Co2 O7W 175.60(17) . .
O5W Co2 O1 94.09(17) . .
O7W Co2 O1 90.24(17) . .
O5W Co2 O6W 89.21(17) . .
O7W Co2 O6W 86.45(17) . .
O1 Co2 O6W 176.67(15) . .
O5W Co2 N4 90.67(16) . 1_455
O7W Co2 N4 88.53(17) . 1_455
O1 Co2 N4 90.42(16) . 1_455
O6W Co2 N4 89.12(17) . 1_455
O5W Co2 N3 88.61(16) . .
O7W Co2 N3 92.22(17) . .
O1 Co2 N3 89.21(16) . .
O6W Co2 N3 91.29(16) . .
N4 Co2 N3 179.2(2) 1_455 .
C21 O1 Co2 129.1(4) . .
C1 N1 C5 116.4(4) . .
C1 N1 Co1 122.2(3) . .
C5 N1 Co1 121.4(3) . .
C9 N2 C8 116.6(4) . .
C9 N2 Co1 123.0(3) . 1_655
C8 N2 Co1 120.5(3) . 1_655
C11 N3 C15 116.6(4) . .
C11 N3 Co2 122.9(4) . .
C15 N3 Co2 120.5(4) . .
C19 N4 C18 116.3(4) . .
C19 N4 Co2 123.3(3) . 1_655
C18 N4 Co2 120.4(4) . 1_655
C23 N5 C27 115.8(6) . .
C31 N6 C30 116.2(6) . .
C37 N7 C33 116.2(6) . .
N1 C1 C2 123.6(5) . .
C1 C2 C3 120.0(5) . .
C2 C3 C4 116.3(4) . .
C2 C3 C6 122.1(4) . .
C4 C3 C6 121.5(4) . .
C5 C4 C3 119.8(5) . .
N1 C5 C4 123.8(5) . .
C7 C6 C10 115.9(4) . .
C7 C6 C3 121.2(4) . .
C10 C6 C3 122.9(4) . .
C8 C7 C6 120.7(4) . .
N2 C8 C7 123.0(5) . .
N2 C9 C10 123.8(4) . .
C9 C10 C6 120.0(5) . .
N3 C11 C12 123.1(5) . .
C11 C12 C13 120.6(5) . .
C14 C13 C12 115.9(5) . .
C14 C13 C16 122.2(5) . .
C12 C13 C16 121.9(5) . .
C15 C14 C13 119.4(5) . .
N3 C15 C14 124.4(5) . .
C17 C16 C20 115.1(5) . .
C17 C16 C13 123.0(5) . .
C20 C16 C13 121.9(5) . .
C16 C17 C18 121.7(5) . .
N4 C18 C17 122.6(5) . .
N4 C19 C20 124.2(5) . .
C19 C20 C16 120.1(5) . .
O2 C21 O1 131.0(6) . .
O2 C21 C22 115.1(6) . .
O1 C21 C22 114.0(6) . .
F3 C22 F2 103.7(9) . .
F3 C22 F1 105.0(10) . .
F2 C22 F1 102.9(9) . .
F3 C22 F2A 121.2(19) . .
F2 C22 F2A 52.1(13) . .
F1 C22 F2A 51.7(15) . .
F3 C22 F3A 48.8(10) . .
F2 C22 F3A 72.5(16) . .
F1 C22 F3A 148.0(15) . .
F2A C22 F3A 120.5(19) . .
F3 C22 C21 119.0(8) . .
F2 C22 C21 115.2(10) . .
F1 C22 C21 109.5(9) . .
F2A C22 C21 119.7(17) . .
F3A C22 C21 100.6(13) . .
F3 C22 F1A 67(2) . .
F2 C22 F1A 139.8(19) . .
F1 C22 F1A 48.3(12) . .
F2A C22 F1A 97.5(16) . .
F3A C22 F1A 115.5(19) . .
C21 C22 F1A 102.3(19) . .
N5 C23 C24 124.4(7) . .
C23 C24 C25 119.7(6) . .
C26 C25 C24 116.5(5) . .
C26 C25 C28 122.5(5) . .
C24 C25 C28 121.0(5) . .
C25 C26 C27 119.7(6) . .
N5 C27 C26 123.5(6) . .
C29 C28 C32 116.2(5) . .
C29 C28 C25 122.8(5) . .
C32 C28 C25 120.9(5) . .
C30 C29 C28 120.5(6) . .
N6 C30 C29 122.8(6) . .
N6 C31 C32 124.4(7) . .
C31 C32 C28 119.8(6) . .
N7 C33 C34 123.5(7) . .
C35 C34 C33 119.8(7) . .
C36 C35 C34 116.1(6) . .
C36 C35 C35 122.0(8) . 2_775
C34 C35 C35 121.9(8) . 2_775
C35 C36 C37 120.3(8) . .
N7 C37 C36 124.1(8) . .
O4 C38 O3 129.1(6) . .
O4 C38 C39 115.8(6) . .
O3 C38 C39 115.1(6) . .
F5 C39 F6 105.3(7) . .
F5 C39 F4 104.3(7) . .
F6 C39 F4 107.4(9) . .
F5 C39 C38 112.5(9) . .
F6 C39 C38 113.4(7) . .
F4 C39 C38 113.2(6) . .
O5 C40 O6 129.6(6) . .
O5 C40 C41 117.1(7) . .
O6 C40 C41 113.3(7) . .
F9A C41 F9 139(2) . .
F9A C41 F7 47(3) . .
F9 C41 F7 104.6(14) . .
F9A C41 F8 64(3) . .
F9 C41 F8 103.4(11) . .
F7 C41 F8 100.7(13) . .
F9A C41 F8A 107(4) . .
F9 C41 F8A 61(3) . .
F7 C41 F8A 60(2) . .
F8 C41 F8A 146.7(15) . .
F9A C41 F7A 109(4) . .
F9 C41 F7A 72(2) . .
F7 C41 F7A 138.9(16) . .
F8 C41 F7A 45(2) . .
F8A C41 F7A 133(4) . .
F9A C41 C40 104(2) . .
F9 C41 C40 116.6(9) . .
F7 C41 C40 116.9(8) . .
F8 C41 C40 112.6(9) . .
F8A C41 C40 100.7(14) . .
F7A C41 C40 99.6(13) . .
O8 C42 O7 127.0(10) . .
O8 C42 C43 117.7(9) . .
O7 C42 C43 114.9(9) . .
F12 C43 F11 106.6(11) . .
F12 C43 F10 102.5(9) . .
F11 C43 F10 105.8(10) . .
F12 C43 C42 122.1(11) . .
F11 C43 C42 110.0(9) . .
F10 C43 C42 108.5(10) . .
O7A C42A O8A 127(3) . .
O7A C42A C43A 114(4) . .
O8A C42A C43A 117(4) . .
F12A C43A F10A 91.2(15) . .
F12A C43A F11A 89.8(14) . .
F10A C43A F11A 88.5(15) . .
F12A C43A C42A 160(4) . .
F10A C43A C42A 94(3) . .
F11A C43A C42A 109(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1W 2.077(4) .
Co1 O3W 2.094(4) .
Co1 O4W 2.118(4) .
Co1 O2W 2.120(3) .
Co1 N2 2.175(4) 1_455
Co1 N1 2.176(4) .
Co2 O5W 2.054(4) .
Co2 O7W 2.088(4) .
Co2 O1 2.095(4) .
Co2 O6W 2.120(4) .
Co2 N4 2.160(4) 1_455
Co2 N3 2.175(4) .
F1 C22 1.345(12) .
F2 C22 1.333(11) .
F3 C22 1.315(9) .
F1A C22 1.49(2) .
F2A C22 1.372(19) .
F3A C22 1.477(19) .
F4 C39 1.308(8) .
F5 C39 1.285(11) .
F6 C39 1.286(9) .
F7 C41 1.251(12) .
F8 C41 1.299(13) .
F9 C41 1.243(12) .
F7A C41 1.45(4) .
F8A C41 1.41(4) .
F9A C41 1.22(6) .
O1 C21 1.241(7) .
O2 C21 1.231(7) .
O3 C38 1.251(7) .
O4 C38 1.237(7) .
O5 C40 1.216(8) .
O6 C40 1.234(8) .
N1 C1 1.333(6) .
N1 C5 1.341(6) .
N2 C9 1.316(6) .
N2 C8 1.341(6) .
N2 Co1 2.175(4) 1_655
N3 C11 1.326(6) .
N3 C15 1.326(6) .
N4 C19 1.329(6) .
N4 C18 1.336(6) .
N4 Co2 2.160(4) 1_655
N5 C23 1.321(8) .
N5 C27 1.333(8) .
N6 C31 1.318(8) .
N6 C30 1.339(8) .
N7 C37 1.312(9) .
N7 C33 1.327(8) .
C1 C2 1.382(6) .
C2 C3 1.390(6) .
C3 C4 1.393(6) .
C3 C6 1.475(6) .
C4 C5 1.375(6) .
C6 C7 1.375(6) .
C6 C10 1.387(6) .
C7 C8 1.373(6) .
C9 C10 1.378(6) .
C11 C12 1.378(7) .
C12 C13 1.394(7) .
C13 C14 1.387(7) .
C13 C16 1.471(7) .
C14 C15 1.382(6) .
C16 C17 1.374(7) .
C16 C20 1.397(6) .
C17 C18 1.383(7) .
C19 C20 1.377(7) .
C21 C22 1.485(11) .
C23 C24 1.356(8) .
C24 C25 1.383(8) .
C25 C26 1.367(7) .
C25 C28 1.485(7) .
C26 C27 1.376(8) .
C28 C29 1.373(7) .
C28 C32 1.386(7) .
C29 C30 1.370(8) .
C31 C32 1.360(8) .
C33 C34 1.381(8) .
C34 C35 1.381(9) .
C35 C36 1.368(9) .
C35 C35 1.490(11) 2_775
C36 C37 1.373(9) .
C38 C39 1.527(9) .
C40 C41 1.534(11) .
C42 O8 1.226(11) .
C42 O7 1.230(11) .
C42 C43 1.515(12) .
C43 F12 1.302(12) .
C43 F11 1.304(11) .
C43 F10 1.330(11) .
C42A O7A 0.98(4) .
C42A O8A 1.11(4) .
C42A C43A 1.49(2) .
C43A F12A 1.45(2) .
C43A F10A 1.47(2) .
C43A F11A 1.48(2) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1W1 N5 0.91 1.93 2.817(7) 163.6 .
O1W H2W1 N6 0.92 2.07 2.709(6) 125.8 1_455
O2W H2W2 O2 0.85(2) 1.93(3) 2.761(6) 168(12) 1_455
O2W H1W2 N7 0.85(2) 1.93(5) 2.744(7) 161(11) 1_455
O3W H1W3 O5 0.85(2) 1.93(4) 2.764(5) 165(12) 1_465
O3W H2W3 O3 0.86(2) 1.83(3) 2.676(5) 171(12) 2_676
O4W H1W4 O4 0.85(2) 2.01(7) 2.759(5) 146(10) 1_455
O4W H2W4 O4 0.85(2) 1.98(6) 2.777(5) 155(12) 2_676
O5W H2W5 O2 0.85(2) 2.25(9) 2.824(6) 125(10) .
O5W H1W5 O6 0.85(2) 1.82(5) 2.639(6) 159(12) .
O6W H1W6 O7 0.86(2) 1.92(5) 2.743(7) 158(12) 2_656
O6W H2W6 O5 0.86(2) 1.86(3) 2.715(5) 169(13) .
O7W H1W7 O7A 0.86(2) 1.90(8) 2.65(3) 145(13) 2_656
O7W H1W7 O8 0.86(2) 1.96(4) 2.812(8) 167(12) 2_656
O7W H2W7 O8 0.86(2) 1.90(6) 2.704(7) 154(12) 1_554
O7W H2W7 O7A 0.86(2) 1.95(7) 2.71(3) 145(10) 1_554
