#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:22:12 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179627 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/91/4509166.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4509166
loop_
_publ_author_name
'Han, Lei'
'Zhou, Yan'
'Zhao, Wen-Na'
'Li, Xing'
'Liang, Yun-Xiao'
_publ_section_title
;
 Assembly of Metal−Organic Frameworks with Helical Layer: From 2D
 Parallel Interpenetrated Layer to 3D Self-Penetrating Network
;
_journal_issue                   2
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              660
_journal_paper_doi               10.1021/cg800945m
_journal_volume                  9
_journal_year                    2009
_chemical_formula_moiety         'C94 H59 Co4 F24 N4 O19'
_chemical_formula_sum            'C94 H59 Co4 F24 N4 O19'
_chemical_formula_weight         2240.17
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.80(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.450(6)
_cell_length_b                   15.409(3)
_cell_length_c                   23.393(5)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.50
_cell_measurement_theta_min      2.99
_cell_volume                     9856(4)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997a)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997a)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997b)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.40
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'BRUKER SMART CCD Apex II'
_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  0.1032
_diffrn_reflns_av_sigmaI/netI    0.0843
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            55325
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.99
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count none
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.775
_exptl_absorpt_correction_T_max  0.933
_exptl_absorpt_correction_T_min  0.690
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             4508
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.735
_refine_diff_density_min         -1.590
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       0.00047(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1301
_refine_ls_number_reflns         12872
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.1230
_refine_ls_R_factor_gt           0.0982
_refine_ls_shift/su_max          13.755
_refine_ls_shift/su_mean         0.051
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0825P)²+77.6657P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2409
_refine_ls_wR_factor_ref         0.2566
_reflns_number_gt                9512
_reflns_number_total             12872
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg800945msup1.cif
_cod_data_source_block           d:\zhouyan\cgd-co\z071119c\a
_cod_original_cell_volume        9856(3)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4509166
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Co1 Co 0.46783(4) 0.07129(7) 0.98670(5) 0.0335(3) Uani 1 1 d .
Co2 Co 0.46896(4) 0.92876(7) 0.48681(6) 0.0353(4) Uani 1 1 d .
Co3 Co 0.11129(4) 0.52443(8) 0.55630(6) 0.0423(4) Uani 1 1 d .
Co4 Co 0.00392(4) 0.59871(8) 0.50261(6) 0.0415(4) Uani 1 1 d .
O1 O 0.0468(2) 0.3871(4) 0.4483(3) 0.0473(16) Uani 1 1 d .
O2 O 0.1204(2) 0.4039(4) 0.5218(3) 0.0492(17) Uani 1 1 d .
O3 O 0.0428(2) 0.4967(4) 0.5538(3) 0.0417(15) Uani 1 1 d .
O4 O 0.5578(2) 0.5157(5) 0.0867(3) 0.0572(19) Uani 1 1 d .
O5 O 0.0589(2) 0.5738(4) 0.4606(3) 0.0480(17) Uani 1 1 d .
O6 O 0.5115(2) 0.3681(4) 1.4505(3) 0.0522(18) Uani 1 1 d .
O7 O 0.5072(3) 0.1189(5) 1.0708(3) 0.0559(19) Uani 1 1 d .
O8 O 0.5617(2) 0.4814(5) 1.4726(3) 0.0522(18) Uani 1 1 d .
O9 O 0.5577(3) 0.0051(5) 1.0901(3) 0.0563(19) Uani 1 1 d .
O10 O 0.1188(2) 0.6433(4) 0.6002(3) 0.0572(19) Uani 1 1 d .
O11 O 0.0428(3) 0.6941(4) 0.5631(4) 0.059(2) Uani 1 1 d .
O12 O 0.5086(2) 0.6302(4) 0.0665(3) 0.0536(18) Uani 1 1 d .
O13 O 0.0035(4) -0.1346(6) 0.1735(4) 0.090(3) Uani 1 1 d .
O14 O 0.0219(5) 0.0006(7) 0.1585(4) 0.106(3) Uani 1 1 d .
O15 O 0.5110(2) 0.8760(4) 0.4444(3) 0.0541(18) Uani 1 1 d .
O16 O -0.0216(3) 1.2967(6) 0.6079(5) 0.086(3) Uani 1 1 d .
O17 O 0.0308(2) 1.3094(4) 0.5586(3) 0.0530(18) Uani 1 1 d .
O18 O 0.5611(2) 0.9909(5) 0.4677(4) 0.0563(19) Uani 1 1 d .
N1 N 0.4069(2) 0.8575(5) 0.4492(4) 0.0386(18) Uani 1 1 d .
N2 N 0.1693(3) 0.5668(5) 0.5307(4) 0.048(2) Uani 1 1 d .
N3 N 0.1528(3) 0.4700(6) 0.6442(4) 0.053(2) Uani 1 1 d .
N4 N 0.4054(3) 0.1455(5) 0.9588(3) 0.0393(18) Uani 1 1 d .
F1 F 0.6770(2) 0.1035(4) 1.3935(3) 0.0683(17) Uani 1 1 d .
F2 F 0.7237(2) 0.2090(5) 1.4381(3) 0.0727(19) Uani 1 1 d .
F3 F 0.7379(2) 0.1363(5) 1.3686(3) 0.077(2) Uani 1 1 d .
F4 F 0.6760(2) 0.3596(5) 1.2814(3) 0.0722(18) Uani 1 1 d .
F5 F 0.7228(2) 0.2525(5) 1.2819(3) 0.079(2) Uani 1 1 d .
F6 F 0.7379(2) 0.3301(5) 1.3627(3) 0.074(2) Uani 1 1 d .
F7 F 0.2226(3) 0.9799(5) 0.8187(4) 0.125(4) Uani 1 1 d .
F8 F 0.1988(3) 1.1135(5) 0.8033(5) 0.129(4) Uani 1 1 d .
F9 F 0.2080(3) 1.0384(6) 0.7307(6) 0.109(3) Uani 1 1 d .
F10 F 0.1411(4) 1.0440(6) 0.8561(4) 0.132(4) Uani 1 1 d .
F11 F 0.0777(4) 0.9772(5) 0.7960(4) 0.101(3) Uani 1 1 d .
F12 F 0.1453(4) 0.9112(6) 0.8367(4) 0.120(3) Uani 1 1 d .
F13 F 0.7245(2) 0.7245(6) 0.4333(3) 0.090(2) Uani 1 1 d .
F14 F 0.6771(3) 0.6205(5) 0.3886(3) 0.086(2) Uani 1 1 d .
F15 F 0.7385(2) 0.6513(6) 0.3645(3) 0.094(3) Uani 1 1 d .
F16 F 0.6800(3) 0.8777(5) 0.2779(4) 0.082(2) Uani 1 1 d .
F17 F 0.7260(2) 0.7704(6) 0.2787(4) 0.096(3) Uani 1 1 d .
F18 F 0.7401(2) 0.8452(6) 0.3617(3) 0.088(2) Uani 1 1 d .
F19 F 0.1918(3) -0.1038(5) 0.4508(4) 0.110(3) Uani 1 1 d .
F20 F 0.2118(3) -0.0197(6) 0.5291(4) 0.119(3) Uani 1 1 d .
F21 F 0.2049(3) 0.0305(6) 0.4415(4) 0.095(2) Uani 1 1 d .
C1 C 0.2119(8) 0.4839(13) 0.7450(7) 0.151(9) Uani 1 1 d .
H1A H 0.2342 0.5196 0.7758 0.182 Uiso 1 1 calc R
C2 C 0.2030(11) 0.4020(13) 0.7581(8) 0.167(11) Uani 1 1 d .
C4 C 0.6462(4) 0.6198(7) 0.2533(5) 0.061(3) Uani 1 1 d .
H4A H 0.6732 0.5877 0.2803 0.073 Uiso 1 1 calc R
C7 C 0.0809(5) -0.1060(7) 0.3643(6) 0.071(3) Uani 1 1 d .
H7A H 0.0812 -0.1505 0.3926 0.085 Uiso 1 1 calc R
C9 C 0.1862(6) -0.0242(9) 0.4692(7) 0.087(5) Uani 1 1 d .
C10 C 0.1065(4) 1.0945(7) 0.6576(6) 0.066(3) Uani 1 1 d .
H10A H 0.1249 1.0568 0.6423 0.079 Uiso 1 1 calc R
C11 C 0.1682(6) 0.3567(10) 0.7152(7) 0.094(5) Uani 1 1 d .
H11A H 0.1598 0.3003 0.7245 0.113 Uiso 1 1 calc R
C12 C 0.3210(5) 0.2446(11) 0.9319(5) 0.080(4) Uani 1 1 d .
C13 C 0.3204(5) 0.1536(11) 0.9263(9) 0.113(6) Uani 1 1 d .
H13A H 0.2901 0.1234 0.9109 0.135 Uiso 1 1 calc R
C14 C 0.3616(4) 0.1105(9) 0.9423(8) 0.090(5) Uani 1 1 d .
H14A H 0.3598 0.0489 0.9421 0.108 Uiso 1 1 calc R
C15 C 0.3655(5) 0.2836(8) 0.9450(6) 0.082(4) Uani 1 1 d .
H15A H 0.3686 0.3450 0.9453 0.099 Uiso 1 1 calc R
C16 C 0.1884(6) 0.5146(9) 0.6869(6) 0.089(4) Uani 1 1 d .
H16A H 0.1976 0.5696 0.6762 0.107 Uiso 1 1 calc R
C17 C 0.1453(5) 0.3901(8) 0.6597(6) 0.067(3) Uani 1 1 d .
H17A H 0.1223 0.3549 0.6294 0.081 Uiso 1 1 calc R
C18 C 0.0510(4) 1.2133(7) 0.6425(5) 0.058(3) Uani 1 1 d .
C19 C 0.0534(4) 1.2030(7) 0.7013(6) 0.064(3) Uani 1 1 d .
H19A H 0.0351 1.2408 0.7168 0.077 Uiso 1 1 calc R
C20 C 0.0785(4) 1.1602(7) 0.6204(6) 0.067(3) Uani 1 1 d .
H20A H 0.0783 1.1685 0.5800 0.081 Uiso 1 1 calc R
C21 C 0.6163(4) 0.5833(7) 0.2000(5) 0.056(3) Uani 1 1 d .
H21A H 0.6224 0.5256 0.1905 0.068 Uiso 1 1 calc R
C22 C 0.5996(4) 0.7494(7) 0.2294(5) 0.065(3) Uani 1 1 d .
H22A H 0.5934 0.8069 0.2394 0.078 Uiso 1 1 calc R
C23 C 0.4060(4) 0.2299(7) 0.9578(6) 0.067(3) Uani 1 1 d .
H23A H 0.4368 0.2572 0.9667 0.081 Uiso 1 1 calc R
C24 C 0.0170(4) 1.2795(7) 0.5991(6) 0.057(3) Uani 1 1 d .
C25 C 0.5693(4) 0.7125(7) 0.1744(5) 0.061(3) Uani 1 1 d .
H25A H 0.5429 0.7451 0.1467 0.074 Uiso 1 1 calc R
C26 C 0.5772(3) 0.6281(6) 0.1595(5) 0.047(3) Uani 1 1 d .
C27 C 0.5455(3) 0.5890(7) 0.0995(5) 0.046(3) Uani 1 1 d .
C28 C 0.7045(4) 0.8113(11) 0.3127(6) 0.079(4) Uani 1 1 d .
C29 C 0.7031(4) 0.6855(11) 0.3798(6) 0.078(4) Uani 1 1 d .
C30 C 0.6380(3) 0.7042(7) 0.2693(5) 0.055(3) Uani 1 1 d .
C31 C 0.6705(3) 0.7497(7) 0.3300(5) 0.054(3) Uani 1 1 d .
C32 C 0.6384(3) 0.7980(7) 0.3587(5) 0.052(3) Uani 1 1 d .
C33 C 0.6180(4) 0.9179(7) 0.4089(5) 0.055(3) Uani 1 1 d .
H33A H 0.6247 0.9755 0.4241 0.066 Uiso 1 1 calc R
C34 C 0.6481(4) 0.8810(7) 0.3828(5) 0.056(3) Uani 1 1 d .
H34A H 0.6755 0.9122 0.3812 0.068 Uiso 1 1 calc R
C35 C 0.5990(4) 0.7538(7) 0.3641(6) 0.064(3) Uani 1 1 d .
H35A H 0.5920 0.6965 0.3483 0.077 Uiso 1 1 calc R
C36 C 0.5700(4) 0.7911(8) 0.3920(6) 0.065(3) Uani 1 1 d .
H36A H 0.5438 0.7590 0.3961 0.078 Uiso 1 1 calc R
C37 C 0.5789(3) 0.8753(7) 0.4140(5) 0.048(3) Uani 1 1 d .
C38 C 0.5482(3) 0.9175(7) 0.4442(5) 0.048(3) Uani 1 1 d .
C39 C 0.0242(5) -0.0612(10) 0.1918(7) 0.082(4) Uani 1 1 d .
C40 C 0.0576(5) -0.1190(8) 0.3016(6) 0.076(4) Uani 1 1 d .
H40A H 0.0437 -0.1741 0.2869 0.092 Uiso 1 1 calc R
C41 C 0.0541(5) -0.0528(9) 0.2598(5) 0.066(3) Uani 1 1 d .
C42 C 0.0778(5) 0.0234(9) 0.2820(6) 0.076(4) Uani 1 1 d .
H42A H 0.0775 0.0682 0.2540 0.091 Uiso 1 1 calc R
C43 C 0.1013(5) 0.0362(8) 0.3423(6) 0.081(4) Uani 1 1 d .
H43A H 0.1168 0.0906 0.3560 0.097 Uiso 1 1 calc R
C44 C 0.1041(4) -0.0269(7) 0.3857(5) 0.059(3) Uani 1 1 d .
C45 C 0.1305(5) -0.0051(7) 0.4548(5) 0.063(3) Uani 1 1 d .
C46 C 0.1213(4) 0.0909(6) 0.4653(5) 0.055(3) Uani 1 1 d .
C47 C 0.1586(4) 0.1475(7) 0.4986(6) 0.066(3) Uani 1 1 d .
H47A H 0.1914 0.1277 0.5169 0.080 Uiso 1 1 calc R
C48 C 0.0748(4) 0.1236(7) 0.4417(6) 0.070(3) Uani 1 1 d .
H48A H 0.0487 0.0852 0.4206 0.084 Uiso 1 1 calc R
C49 C 0.0642(4) 0.2078(7) 0.4468(6) 0.067(3) Uani 1 1 d .
H49A H 0.0313 0.2272 0.4293 0.081 Uiso 1 1 calc R
C50 C 0.1470(4) 0.2336(7) 0.5047(6) 0.072(4) Uani 1 1 d .
H50A H 0.1722 0.2716 0.5288 0.086 Uiso 1 1 calc R
C51 C 0.1006(3) 0.2655(6) 0.4773(4) 0.046(2) Uani 1 1 d .
C52 C 0.0890(4) 0.3606(7) 0.4833(5) 0.046(2) Uani 1 1 d .
C53 C 0.0820(5) 1.1388(8) 0.7392(5) 0.069(3) Uani 1 1 d .
H53A H 0.0837 1.1330 0.7804 0.083 Uiso 1 1 calc R
C54 C 0.1076(4) 1.0840(6) 0.7164(5) 0.052(3) Uani 1 1 d .
C55 C 0.1243(7) 0.9858(8) 0.8113(6) 0.081(4) Uani 1 1 d .
C56 C 0.1915(6) 1.0349(9) 0.7763(8) 0.092(5) Uani 1 1 d .
C57 C 0.1386(4) 1.0075(7) 0.7550(5) 0.067(3) Uani 1 1 d .
C58 C 0.1635(4) 0.8662(7) 0.7118(6) 0.065(3) Uani 1 1 d .
H58A H 0.1969 0.8770 0.7359 0.078 Uiso 1 1 calc R
C59 C 0.1264(4) 0.9234(6) 0.7132(5) 0.057(3) Uani 1 1 d .
C60 C 0.0799(4) 0.9060(8) 0.6794(7) 0.080(4) Uani 1 1 d .
H60A H 0.0549 0.9438 0.6810 0.095 Uiso 1 1 calc R
C61 C 0.1495(4) 0.7939(7) 0.6741(5) 0.059(3) Uani 1 1 d .
H61A H 0.1739 0.7549 0.6724 0.071 Uiso 1 1 calc R
C62 C 0.0677(4) 0.8348(8) 0.6424(7) 0.085(5) Uani 1 1 d .
H62A H 0.0343 0.8251 0.6177 0.102 Uiso 1 1 calc R
C63 C 0.1018(4) 0.7769(6) 0.6396(5) 0.048(3) Uani 1 1 d .
C64 C 0.0862(4) 0.6980(6) 0.5980(5) 0.047(2) Uani 1 1 d .
C65 C 0.3208(5) 0.7714(9) 0.3852(5) 0.070(4) Uani 1 1 d .
C66 C 0.3203(4) 0.8569(10) 0.3964(8) 0.104(6) Uani 1 1 d .
H66A H 0.2904 0.8884 0.3827 0.124 Uiso 1 1 calc R
C67 C 0.3631(4) 0.8971(8) 0.4274(8) 0.098(5) Uani 1 1 d .
H67A H 0.3622 0.9577 0.4344 0.117 Uiso 1 1 calc R
C68 C 0.4060(4) 0.7750(7) 0.4411(6) 0.057(3) Uani 1 1 d .
H68A H 0.4357 0.7436 0.4587 0.069 Uiso 1 1 calc R
C69 C 0.3636(5) 0.7292(8) 0.4077(7) 0.086(5) Uani 1 1 d .
H69A H 0.3650 0.6686 0.4010 0.103 Uiso 1 1 calc R
C70 C 0.2422(5) 0.7140(9) 0.3881(6) 0.080(4) Uani 1 1 d .
H70A H 0.2094 0.6919 0.3624 0.096 Uiso 1 1 calc R
H70B H 0.2380 0.7714 0.4045 0.096 Uiso 1 1 calc R
C71 C 0.2730(5) 0.7238(12) 0.3489(6) 0.103(6) Uani 1 1 d .
H71A H 0.2544 0.7570 0.3111 0.123 Uiso 1 1 calc R
H71B H 0.2804 0.6658 0.3364 0.123 Uiso 1 1 calc R
C72 C 0.2056(4) 0.5154(7) 0.5278(5) 0.057(3) Uani 1 1 d .
H72A H 0.2094 0.4594 0.5460 0.068 Uiso 1 1 calc R
C73 C 0.2666(4) 0.6507(9) 0.4424(6) 0.073(4) Uani 1 1 d .
H73A H 0.2785 0.5992 0.4268 0.088 Uiso 1 1 calc R
H73B H 0.2953 0.6796 0.4731 0.088 Uiso 1 1 calc R
C74 C 0.2328(4) 0.6207(7) 0.4739(5) 0.054(3) Uani 1 1 d .
C75 C 0.2371(4) 0.5395(8) 0.5001(6) 0.060(3) Uani 1 1 d .
H75A H 0.2617 0.5005 0.4988 0.072 Uiso 1 1 calc R
C76 C 0.1659(4) 0.6470(6) 0.5050(5) 0.051(3) Uani 1 1 d .
H76A H 0.1410 0.6852 0.5064 0.061 Uiso 1 1 calc R
C77 C 0.1963(4) 0.6747(7) 0.4774(5) 0.053(3) Uani 1 1 d .
H77A H 0.1926 0.7314 0.4604 0.064 Uiso 1 1 calc R
C78 C 0.5443(4) 0.0759(7) 1.1047(5) 0.046(2) Uani 1 1 d .
C79 C 0.5650(4) 0.1944(7) 1.1830(5) 0.054(3) Uani 1 1 d .
H79A H 0.5376 0.2262 1.1567 0.065 Uiso 1 1 calc R
C80 C 0.5744(3) 0.1142(7) 1.1657(4) 0.047(3) Uani 1 1 d .
C81 C 0.6143(4) 0.0694(7) 1.2034(5) 0.054(3) Uani 1 1 d .
H81A H 0.6213 0.0135 1.1916 0.064 Uiso 1 1 calc R
C82 C 0.6452(4) 0.1059(7) 1.2595(5) 0.051(3) Uani 1 1 d .
H82A H 0.6729 0.0744 1.2855 0.061 Uiso 1 1 calc R
C83 C 0.5946(4) 0.2299(7) 1.2378(5) 0.059(3) Uani 1 1 d .
H83A H 0.5868 0.2854 1.2492 0.070 Uiso 1 1 calc R
C84 C 0.7018(4) 0.2958(8) 1.3157(5) 0.056(3) Uani 1 1 d .
C85 C 0.7019(4) 0.1688(8) 1.3839(5) 0.057(3) Uani 1 1 d .
C86 C 0.6355(3) 0.1874(7) 1.2770(4) 0.044(2) Uani 1 1 d .
C87 C 0.6689(3) 0.2320(6) 1.3357(4) 0.042(2) Uani 1 1 d .
C88 C 0.6001(3) 0.2376(7) 1.3748(5) 0.053(3) Uani 1 1 d .
H88A H 0.5940 0.1788 1.3620 0.063 Uiso 1 1 calc R
C89 C 0.5488(3) 0.4074(7) 1.4515(4) 0.046(3) Uani 1 1 d .
C90 C 0.6382(3) 0.2836(7) 1.3659(4) 0.043(2) Uani 1 1 d .
C91 C 0.6473(4) 0.3679(7) 1.3869(5) 0.053(3) Uani 1 1 d .
H91A H 0.6736 0.3993 1.3827 0.064 Uiso 1 1 calc R
C92 C 0.6182(3) 0.4068(6) 1.4142(5) 0.046(2) Uani 1 1 d .
H92A H 0.6246 0.4651 1.4279 0.055 Uiso 1 1 calc R
C93 C 0.5717(3) 0.2777(7) 1.4020(5) 0.051(3) Uani 1 1 d .
H93A H 0.5457 0.2465 1.4073 0.062 Uiso 1 1 calc R
C94 C 0.5802(3) 0.3627(6) 1.4218(4) 0.044(2) Uani 1 1 d .
C3 C 0.2751(6) 0.3027(13) 0.9177(6) 0.125(7) Uani 1 1 d D
H3A H 0.2845 0.3578 0.9409 0.149 Uiso 1 1 calc R
H3B H 0.2510 0.2729 0.9311 0.149 Uiso 1 1 calc R
C5 C 0.2514(9) 0.3226(16) 0.8464(6) 0.195(14) Uani 1 1 d D
H5A H 0.2787 0.3401 0.8338 0.234 Uiso 1 1 calc R
H5B H 0.2393 0.2663 0.8261 0.234 Uiso 1 1 calc R
C6 C 0.2234(18) 0.367(2) 0.8263(11) 0.35(3) Uani 1 1 d .
H6A H 0.2331 0.4197 0.8524 0.421 Uiso 1 1 calc R
H6B H 0.1946 0.3432 0.8330 0.421 Uiso 1 1 calc R
F22 F 0.0648(4) -0.0599(5) 0.4798(5) 0.110(3) Uani 1 1 d .
F23 F 0.1262(4) -0.1437(5) 0.4998(4) 0.127(4) Uani 1 1 d .
F24 F 0.1408(6) -0.0307(9) 0.5575(6) 0.067(4) Uiso 0.50 1 d P
C95 C 0.1125(8) -0.0608(10) 0.4970(6) 0.092(5) Uani 1 1 d .
F25 F 0.1150(6) -0.0243(10) 0.5509(7) 0.080(4) Uiso 0.50 1 d P
O19 O -0.0026(5) -0.0984(10) 0.4967(7) 0.220(5) Uiso 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'
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
O7 Co1 O6 90.9(3) . 4_565
O7 Co1 O9 163.5(3) . 3_657
O6 Co1 O9 88.9(3) 4_565 3_657
O7 Co1 O8 89.0(3) . 2_647
O6 Co1 O8 163.1(3) 4_565 2_647
O9 Co1 O8 86.4(3) 3_657 2_647
O7 Co1 N4 103.3(3) . .
O6 Co1 N4 104.1(3) 4_565 .
O9 Co1 N4 92.7(3) 3_657 .
O8 Co1 N4 92.3(3) 2_647 .
O7 Co1 Co1 88.4(2) . 3_657
O6 Co1 Co1 88.4(2) 4_565 3_657
O9 Co1 Co1 75.1(2) 3_657 3_657
O8 Co1 Co1 74.7(2) 2_647 3_657
N4 Co1 Co1 162.5(2) . 3_657
O12 Co2 O15 91.3(3) 4_576 .
O12 Co2 N1 106.0(3) 4_576 .
O15 Co2 N1 100.8(3) . .
O12 Co2 O18 90.4(3) 4_576 3_676
O15 Co2 O18 164.7(3) . 3_676
N1 Co2 O18 93.4(3) . 3_676
O12 Co2 O4 164.6(3) 4_576 2_655
O15 Co2 O4 88.1(3) . 2_655
N1 Co2 O4 89.2(3) . 2_655
O18 Co2 O4 86.3(3) 3_676 2_655
O12 Co2 Co2 92.5(2) 4_576 3_676
O15 Co2 Co2 87.4(2) . 3_676
N1 Co2 Co2 159.4(2) . 3_676
O18 Co2 Co2 77.4(2) 3_676 3_676
O4 Co2 Co2 72.1(2) 2_655 3_676
O3 Co3 O10 97.0(3) . .
O3 Co3 O2 94.0(3) . .
O10 Co3 O2 167.4(3) . .
O3 Co3 N2 162.0(3) . .
O10 Co3 N2 85.3(3) . .
O2 Co3 N2 86.1(3) . .
O3 Co3 N3 98.7(3) . .
O10 Co3 N3 87.2(3) . .
O2 Co3 N3 85.0(3) . .
N2 Co3 N3 99.2(3) . .
O3 Co3 O5 75.2(2) . .
O10 Co3 O5 95.7(3) . .
O2 Co3 O5 93.1(3) . .
N2 Co3 O5 86.8(3) . .
N3 Co3 O5 173.5(3) . .
O17 Co4 O3 170.5(3) 3_576 .
O17 Co4 O11 89.6(3) 3_576 .
O3 Co4 O11 95.6(3) . .
O17 Co4 O3 90.2(3) 3_576 3_566
O3 Co4 O3 85.6(2) . 3_566
O11 Co4 O3 172.4(3) . 3_566
O17 Co4 O1 92.2(3) 3_576 3_566
O3 Co4 O1 96.4(2) . 3_566
O11 Co4 O1 83.3(3) . 3_566
O3 Co4 O1 89.1(2) 3_566 3_566
O17 Co4 O5 93.9(3) 3_576 .
O3 Co4 O5 77.6(2) . .
O11 Co4 O5 96.7(3) . .
O3 Co4 O5 90.9(2) 3_566 .
O1 Co4 O5 173.9(2) 3_566 .
C52 O1 Co4 112.5(6) . 3_566
C52 O2 Co3 127.0(6) . .
Co3 O3 Co4 100.8(3) . .
Co3 O3 Co4 124.9(3) . 3_566
Co4 O3 Co4 94.4(2) . 3_566
C27 O4 Co2 135.9(7) . 2_645
Co4 O5 Co3 87.9(2) . .
C89 O6 Co1 117.6(6) . 4_566
C78 O7 Co1 117.9(7) . .
C89 O8 Co1 133.3(6) . 2_657
C78 O9 Co1 133.9(7) . 3_657
C64 O10 Co3 129.1(7) . .
C64 O11 Co4 131.4(6) . .
C27 O12 Co2 114.6(6) . 4_575
C38 O15 Co2 119.0(7) . .
C24 O17 Co4 125.5(7) . 3_576
C38 O18 Co2 131.1(7) . 3_676
C68 N1 C67 115.4(9) . .
C68 N1 Co2 124.4(7) . .
C67 N1 Co2 120.1(7) . .
C72 N2 C76 116.0(9) . .
C72 N2 Co3 124.8(7) . .
C76 N2 Co3 118.1(6) . .
C17 N3 C16 116.0(10) . .
C17 N3 Co3 122.3(8) . .
C16 N3 Co3 121.7(8) . .
C23 N4 C14 115.0(10) . .
C23 N4 Co1 123.1(7) . .
C14 N4 Co1 121.9(7) . .
C2 C1 C16 119.0(16) . .
C2 C1 H1A 120.5 . .
C16 C1 H1A 120.4 . .
C11 C2 C1 118.5(16) . .
C11 C2 C6 119(2) . .
C1 C2 C6 121(2) . .
C21 C4 C30 121.0(10) . .
C21 C4 H4A 119.5 . .
C30 C4 H4A 119.5 . .
C40 C7 C44 119.4(12) . .
C40 C7 H7A 120.3 . .
C44 C7 H7A 120.3 . .
F21 C9 F20 108.2(13) . .
F21 C9 F19 107.9(14) . .
F20 C9 F19 107.5(11) . .
F21 C9 C45 111.8(10) . .
F20 C9 C45 110.9(13) . .
F19 C9 C45 110.5(12) . .
C54 C10 C20 120.2(11) . .
C54 C10 H10A 119.9 . .
C20 C10 H10A 119.9 . .
C2 C11 C17 120.2(15) . .
C2 C11 H11A 119.9 . .
C17 C11 H11A 119.9 . .
C15 C12 C13 115.8(11) . .
C15 C12 C3 118.7(16) . .
C13 C12 C3 125.1(15) . .
C14 C13 C12 120.0(13) . .
C14 C13 H13A 120.0 . .
C12 C13 H13A 120.0 . .
N4 C14 C13 125.4(13) . .
N4 C14 H14A 117.3 . .
C13 C14 H14A 117.3 . .
C12 C15 C23 117.4(12) . .
C12 C15 H15A 121.3 . .
C23 C15 H15A 121.3 . .
N3 C16 C1 122.1(14) . .
N3 C16 H16A 118.9 . .
C1 C16 H16A 119.0 . .
N3 C17 C11 123.6(13) . .
N3 C17 H17A 118.2 . .
C11 C17 H17A 118.2 . .
C19 C18 C20 119.5(10) . .
C19 C18 C24 121.8(11) . .
C20 C18 C24 118.7(11) . .
C18 C19 C53 121.5(11) . .
C18 C19 H19A 119.3 . .
C53 C19 H19A 119.2 . .
C18 C20 C10 119.4(11) . .
C18 C20 H20A 120.3 . .
C10 C20 H20A 120.3 . .
C4 C21 C26 121.2(10) . .
C4 C21 H21A 119.4 . .
C26 C21 H21A 119.4 . .
C30 C22 C25 120.6(10) . .
C30 C22 H22A 119.7 . .
C25 C22 H22A 119.7 . .
N4 C23 C15 125.7(11) . .
N4 C23 H23A 117.1 . .
C15 C23 H23A 117.2 . .
O16 C24 O17 127.9(10) . .
O16 C24 C18 116.3(11) . .
O17 C24 C18 115.8(10) . .
C22 C25 C26 120.5(10) . .
C22 C25 H25A 119.7 . .
C26 C25 H25A 119.8 . .
C21 C26 C25 118.2(9) . .
C21 C26 C27 121.1(9) . .
C25 C26 C27 120.6(9) . .
O12 C27 O4 124.9(9) . .
O12 C27 C26 118.3(9) . .
O4 C27 C26 116.8(9) . .
F18 C28 F16 107.2(12) . .
F18 C28 F17 107.3(9) . .
F16 C28 F17 105.4(12) . .
F18 C28 C31 113.3(11) . .
F16 C28 C31 112.0(9) . .
F17 C28 C31 111.3(12) . .
F13 C29 F15 106.8(9) . .
F13 C29 F14 107.4(12) . .
F15 C29 F14 107.4(12) . .
F13 C29 C31 111.4(11) . .
F15 C29 C31 112.1(11) . .
F14 C29 C31 111.4(9) . .
C22 C30 C4 118.4(9) . .
C22 C30 C31 117.9(9) . .
C4 C30 C31 123.7(9) . .
C32 C31 C28 112.4(10) . .
C32 C31 C30 110.4(8) . .
C28 C31 C30 106.1(9) . .
C32 C31 C29 106.7(9) . .
C28 C31 C29 107.9(10) . .
C30 C31 C29 113.3(10) . .
C34 C32 C35 118.0(9) . .
C34 C32 C31 123.8(9) . .
C35 C32 C31 118.1(9) . .
C37 C33 C34 123.0(10) . .
C37 C33 H33A 118.5 . .
C34 C33 H33A 118.5 . .
C33 C34 C32 119.6(10) . .
C33 C34 H34A 120.2 . .
C32 C34 H34A 120.2 . .
C36 C35 C32 121.6(10) . .
C36 C35 H35A 119.2 . .
C32 C35 H35A 119.2 . .
C35 C36 C37 120.1(10) . .
C35 C36 H36A 120.0 . .
C37 C36 H36A 119.9 . .
C33 C37 C36 117.8(9) . .
C33 C37 C38 120.7(9) . .
C36 C37 C38 121.5(9) . .
O18 C38 O15 125.1(9) . .
O18 C38 C37 117.7(9) . .
O15 C38 C37 117.2(9) . .
O14 C39 O13 124.9(14) . .
O14 C39 C41 118.6(14) . .
O13 C39 C41 116.5(12) . .
C7 C40 C41 121.1(11) . .
C7 C40 H40A 119.5 . .
C41 C40 H40A 119.4 . .
C42 C41 C40 118.0(12) . .
C42 C41 C39 119.3(12) . .
C40 C41 C39 122.6(12) . .
C43 C42 C41 121.4(13) . .
C43 C42 H42A 119.3 . .
C41 C42 H42A 119.3 . .
C42 C43 C44 122.4(12) . .
C42 C43 H43A 118.8 . .
C44 C43 H43A 118.8 . .
C43 C44 C7 117.5(11) . .
C43 C44 C45 118.8(10) . .
C7 C44 C45 123.6(11) . .
C46 C45 C9 112.2(10) . .
C46 C45 C95 108.0(10) . .
C9 C45 C95 109.7(12) . .
C46 C45 C44 109.0(9) . .
C9 C45 C44 105.3(10) . .
C95 C45 C44 112.7(10) . .
C48 C46 C47 117.2(10) . .
C48 C46 C45 120.0(10) . .
C47 C46 C45 122.8(10) . .
C46 C47 C50 118.9(10) . .
C46 C47 H47A 120.6 . .
C50 C47 H47A 120.6 . .
C49 C48 C46 123.3(10) . .
C49 C48 H48A 118.3 . .
C46 C48 H48A 118.4 . .
C48 C49 C51 120.4(10) . .
C48 C49 H49A 119.8 . .
C51 C49 H49A 119.8 . .
C51 C50 C47 122.4(11) . .
C51 C50 H50A 118.8 . .
C47 C50 H50A 118.8 . .
C50 C51 C49 117.6(10) . .
C50 C51 C52 121.4(9) . .
C49 C51 C52 120.9(9) . .
O2 C52 O1 126.1(9) . .
O2 C52 C51 117.4(9) . .
O1 C52 C51 116.6(9) . .
C54 C53 C19 118.9(11) . .
C54 C53 H53A 120.5 . .
C19 C53 H53A 120.6 . .
C10 C54 C53 120.4(10) . .
C10 C54 C57 117.5(10) . .
C53 C54 C57 122.1(10) . .
F11 C55 F12 107.7(14) . .
F11 C55 F10 109.5(13) . .
F12 C55 F10 104.8(11) . .
F11 C55 C57 112.4(11) . .
F12 C55 C57 109.5(11) . .
F10 C55 C57 112.5(13) . .
F9 C56 F8 107.4(15) . .
F9 C56 F7 105.2(14) . .
F8 C56 F7 105.7(11) . .
F9 C56 C57 112.8(12) . .
F8 C56 C57 111.8(13) . .
F7 C56 C57 113.4(13) . .
C56 C57 C54 106.8(10) . .
C56 C57 C55 110.5(12) . .
C54 C57 C55 111.6(10) . .
C56 C57 C59 113.8(11) . .
C54 C57 C59 108.2(8) . .
C55 C57 C59 106.0(10) . .
C61 C58 C59 117.8(10) . .
C61 C58 H58A 121.1 . .
C59 C58 H58A 121.1 . .
C60 C59 C58 119.7(10) . .
C60 C59 C57 118.7(10) . .
C58 C59 C57 121.7(10) . .
C59 C60 C62 120.7(11) . .
C59 C60 H60A 119.7 . .
C62 C60 H60A 119.7 . .
C63 C61 C58 122.1(10) . .
C63 C61 H61A 118.9 . .
C58 C61 H61A 119.0 . .
C60 C62 C63 122.3(11) . .
C60 C62 H62A 118.8 . .
C63 C62 H62A 118.9 . .
C62 C63 C61 117.5(10) . .
C62 C63 C64 120.1(10) . .
C61 C63 C64 122.4(9) . .
O11 C64 O10 125.2(9) . .
O11 C64 C63 117.1(8) . .
O10 C64 C63 117.6(9) . .
C69 C65 C66 118.4(11) . .
C69 C65 C71 121.5(14) . .
C66 C65 C71 120.1(14) . .
C65 C66 C67 118.6(13) . .
C65 C66 H66A 120.7 . .
C67 C66 H66A 120.7 . .
N1 C67 C66 124.7(13) . .
N1 C67 H67A 117.7 . .
C66 C67 H67A 117.6 . .
N1 C68 C69 123.3(11) . .
N1 C68 H68A 118.4 . .
C69 C68 H68A 118.4 . .
C65 C69 C68 119.4(11) . .
C65 C69 H69A 120.3 . .
C68 C69 H69A 120.3 . .
C71 C70 C73 111.1(12) . .
C71 C70 H70A 109.4 . .
C73 C70 H70A 109.4 . .
C71 C70 H70B 109.4 . .
C73 C70 H70B 109.4 . .
H70A C70 H70B 108.0 . .
C70 C71 C65 110.1(11) . .
C70 C71 H71A 109.6 . .
C65 C71 H71A 109.7 . .
C70 C71 H71B 109.6 . .
C65 C71 H71B 109.6 . .
H71A C71 H71B 108.1 . .
N2 C72 C75 123.7(10) . .
N2 C72 H72A 118.2 . .
C75 C72 H72A 118.2 . .
C74 C73 C70 113.8(10) . .
C74 C73 H73A 108.8 . .
C70 C73 H73A 108.8 . .
C74 C73 H73B 108.8 . .
C70 C73 H73B 108.8 . .
H73A C73 H73B 107.7 . .
C75 C74 C77 117.5(9) . .
C75 C74 C73 121.8(11) . .
C77 C74 C73 120.8(11) . .
C72 C75 C74 119.5(10) . .
C72 C75 H75A 120.3 . .
C74 C75 H75A 120.2 . .
C77 C76 N2 122.9(10) . .
C77 C76 H76A 118.5 . .
N2 C76 H76A 118.5 . .
C76 C77 C74 120.4(10) . .
C76 C77 H77A 119.8 . .
C74 C77 H77A 119.8 . .
O9 C78 O7 124.7(9) . .
O9 C78 C80 118.1(10) . .
O7 C78 C80 117.2(9) . .
C80 C79 C83 120.8(10) . .
C80 C79 H79A 119.6 . .
C83 C79 H79A 119.6 . .
C79 C80 C81 119.2(9) . .
C79 C80 C78 122.0(10) . .
C81 C80 C78 118.7(9) . .
C80 C81 C82 120.2(10) . .
C80 C81 H81A 119.9 . .
C82 C81 H81A 119.9 . .
C86 C82 C81 120.4(10) . .
C86 C82 H82A 119.8 . .
C81 C82 H82A 119.8 . .
C79 C83 C86 121.9(10) . .
C79 C83 H83A 119.0 . .
C86 C83 H83A 119.0 . .
F4 C84 F6 108.1(10) . .
F4 C84 F5 107.3(9) . .
F6 C84 F5 106.5(8) . .
F4 C84 C87 111.7(8) . .
F6 C84 C87 113.5(9) . .
F5 C84 C87 109.5(9) . .
F1 C85 F3 108.0(10) . .
F1 C85 F2 107.0(9) . .
F3 C85 F2 106.1(8) . .
F1 C85 C87 111.8(8) . .
F3 C85 C87 113.0(9) . .
F2 C85 C87 110.7(9) . .
C83 C86 C82 117.4(9) . .
C83 C86 C87 119.8(9) . .
C82 C86 C87 122.7(9) . .
C86 C87 C85 113.4(8) . .
C86 C87 C90 110.5(7) . .
C85 C87 C90 107.9(8) . .
C86 C87 C84 106.1(8) . .
C85 C87 C84 108.9(8) . .
C90 C87 C84 110.0(8) . .
C93 C88 C90 119.9(9) . .
C93 C88 H88A 120.1 . .
C90 C88 H88A 120.0 . .
O8 C89 O6 126.0(9) . .
O8 C89 C94 116.9(9) . .
O6 C89 C94 117.0(9) . .
C91 C90 C88 118.7(8) . .
C91 C90 C87 125.2(8) . .
C88 C90 C87 116.0(8) . .
C92 C91 C90 120.2(9) . .
C92 C91 H91A 119.9 . .
C90 C91 H91A 119.9 . .
C91 C92 C94 121.3(9) . .
C91 C92 H92A 119.3 . .
C94 C92 H92A 119.4 . .
C88 C93 C94 121.2(9) . .
C88 C93 H93A 119.4 . .
C94 C93 H93A 119.4 . .
C93 C94 C92 118.6(9) . .
C93 C94 C89 121.4(9) . .
C92 C94 C89 120.0(9) . .
C12 C3 C5 110.3(12) . .
C12 C3 H3A 109.6 . .
C5 C3 H3A 109.8 . .
C12 C3 H3B 109.6 . .
C5 C3 H3B 109.4 . .
H3A C3 H3B 108.1 . .
C6 C5 C3 125(2) . .
C6 C5 H5A 105.9 . .
C3 C5 H5A 106.0 . .
C6 C5 H5B 106.4 . .
C3 C5 H5B 106.3 . .
H5A C5 H5B 106.3 . .
C5 C6 C2 129(4) . .
C5 C6 H6A 105.4 . .
C2 C6 H6A 105.1 . .
C5 C6 H6B 104.9 . .
C2 C6 H6B 105.2 . .
H6A C6 H6B 105.9 . .
F25 F24 C95 70(2) . .
F23 C95 F22 107.3(14) . .
F23 C95 F25 116.1(13) . .
F22 C95 F25 87.9(15) . .
F23 C95 F24 102.0(13) . .
F22 C95 F24 117.7(15) . .
F25 C95 F24 29.9(8) . .
F23 C95 C45 113.2(14) . .
F22 C95 C45 112.5(12) . .
F25 C95 C45 116.7(13) . .
F24 C95 C45 103.9(13) . .
F24 F25 C95 80(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O7 2.015(7) .
Co1 O6 2.014(6) 4_565
Co1 O9 2.042(7) 3_657
Co1 O8 2.048(6) 2_647
Co1 N4 2.054(8) .
Co1 Co1 2.816(2) 3_657
Co2 O12 2.011(7) 4_576
Co2 O15 2.023(7) .
Co2 N1 2.031(7) .
Co2 O18 2.038(7) 3_676
Co2 O4 2.090(7) 2_655
Co2 Co2 2.776(2) 3_676
Co3 O3 2.042(6) .
Co3 O10 2.071(7) .
Co3 O2 2.082(7) .
Co3 N2 2.112(8) .
Co3 N3 2.136(9) .
Co3 O5 2.325(7) .
Co4 O17 2.003(6) 3_576
Co4 O3 2.049(6) .
Co4 O11 2.067(7) .
Co4 O3 2.109(6) 3_566
Co4 O1 2.208(7) 3_566
Co4 O5 2.216(6) .
O1 C52 1.275(12) .
O1 Co4 2.208(7) 3_566
O2 C52 1.221(12) .
O3 Co4 2.109(6) 3_566
O4 C27 1.256(12) .
O4 Co2 2.090(7) 2_645
O6 C89 1.247(12) .
O6 Co1 2.014(6) 4_566
O7 C78 1.272(12) .
O8 C89 1.244(12) .
O8 Co1 2.048(6) 2_657
O9 C78 1.250(12) .
O9 Co1 2.042(7) 3_657
O10 C64 1.264(11) .
O11 C64 1.237(12) .
O12 C27 1.248(12) .
O12 Co2 2.011(7) 4_575
O13 C39 1.280(16) .
O14 C39 1.217(15) .
O15 C38 1.270(12) .
O16 C24 1.258(13) .
O17 C24 1.249(13) .
O17 Co4 2.003(6) 3_576
O18 C38 1.252(12) .
O18 Co2 2.038(7) 3_676
N1 C68 1.285(12) .
N1 C67 1.345(14) .
N2 C72 1.353(13) .
N2 C76 1.362(13) .
N3 C17 1.324(14) .
N3 C16 1.338(15) .
N4 C23 1.302(13) .
N4 C14 1.317(13) .
F1 C85 1.314(13) .
F2 C85 1.341(12) .
F3 C85 1.337(11) .
F4 C84 1.318(13) .
F5 C84 1.348(11) .
F6 C84 1.323(12) .
F7 C56 1.367(15) .
F8 C56 1.346(15) .
F9 C56 1.327(19) .
F10 C55 1.328(15) .
F11 C55 1.290(17) .
F12 C55 1.336(13) .
F13 C29 1.317(13) .
F14 C29 1.322(17) .
F15 C29 1.331(13) .
F16 C28 1.339(16) .
F17 C28 1.343(13) .
F18 C28 1.340(13) .
F19 C9 1.331(14) .
F20 C9 1.323(15) .
F21 C9 1.303(17) .
C1 C2 1.35(3) .
C1 C16 1.36(2) .
C1 H1A 0.9500 .
C2 C11 1.34(2) .
C2 C6 1.57(3) .
C4 C21 1.354(14) .
C4 C30 1.397(14) .
C4 H4A 0.9500 .
C7 C40 1.384(17) .
C7 C44 1.395(16) .
C7 H7A 0.9500 .
C9 C45 1.572(19) .
C10 C54 1.372(15) .
C10 C20 1.388(15) .
C10 H10A 0.9500 .
C11 C17 1.324(18) .
C11 H11A 0.9500 .
C12 C15 1.370(19) .
C12 C13 1.41(2) .
C12 C3 1.550(17) .
C13 C14 1.311(18) .
C13 H13A 0.9500 .
C14 H14A 0.9500 .
C15 C23 1.389(16) .
C15 H15A 0.9500 .
C16 H16A 0.9500 .
C17 H17A 0.9500 .
C18 C19 1.361(15) .
C18 C20 1.380(15) .
C18 C24 1.522(14) .
C19 C53 1.385(15) .
C19 H19A 0.9500 .
C20 H20A 0.9500 .
C21 C26 1.375(14) .
C21 H21A 0.9500 .
C22 C30 1.362(14) .
C22 C25 1.387(14) .
C22 H22A 0.9500 .
C23 H23A 0.9500 .
C25 C26 1.388(14) .
C25 H25A 0.9500 .
C26 C27 1.494(14) .
C28 C31 1.539(18) .
C29 C31 1.559(17) .
C30 C31 1.553(14) .
C31 C32 1.540(13) .
C32 C34 1.384(14) .
C32 C35 1.390(15) .
C33 C37 1.370(14) .
C33 C34 1.372(14) .
C33 H33A 0.9500 .
C34 H34A 0.9500 .
C35 C36 1.379(15) .
C35 H35A 0.9500 .
C36 C37 1.384(14) .
C36 H36A 0.9500 .
C37 C38 1.487(14) .
C39 C41 1.512(18) .
C40 C41 1.390(17) .
C40 H40A 0.9500 .
C41 C42 1.366(17) .
C42 C43 1.334(17) .
C42 H42A 0.9500 .
C43 C44 1.387(16) .
C43 H43A 0.9500 .
C44 C45 1.548(15) .
C45 C46 1.539(14) .
C45 C95 1.545(19) .
C46 C48 1.367(15) .
C46 C47 1.393(15) .
C47 C50 1.389(15) .
C47 H47A 0.9500 .
C48 C49 1.351(15) .
C48 H48A 0.9500 .
C49 C51 1.370(14) .
C49 H49A 0.9500 .
C50 C51 1.369(14) .
C50 H50A 0.9500 .
C51 C52 1.522(14) .
C53 C54 1.367(15) .
C53 H53A 0.9500 .
C54 C57 1.558(14) .
C55 C57 1.560(19) .
C56 C57 1.51(2) .
C57 C59 1.581(15) .
C58 C61 1.385(15) .
C58 C59 1.413(15) .
C58 H58A 0.9500 .
C59 C60 1.331(15) .
C60 C62 1.360(16) .
C60 H60A 0.9500 .
C61 C63 1.359(14) .
C61 H61A 0.9500 .
C62 C63 1.364(15) .
C62 H62A 0.9500 .
C63 C64 1.517(14) .
C65 C69 1.340(18) .
C65 C66 1.345(19) .
C65 C71 1.534(16) .
C66 C67 1.349(16) .
C66 H66A 0.9500 .
C67 H67A 0.9500 .
C68 C69 1.395(15) .
C68 H68A 0.9500 .
C69 H69A 0.9500 .
C70 C71 1.518(16) .
C70 C73 1.549(18) .
C70 H70A 0.9900 .
C70 H70B 0.9900 .
C71 H71A 0.9900 .
C71 H71B 0.9900 .
C72 C75 1.365(15) .
C72 H72A 0.9500 .
C73 C74 1.512(14) .
C73 H73A 0.9900 .
C73 H73B 0.9900 .
C74 C75 1.379(16) .
C74 C77 1.387(15) .
C75 H75A 0.9500 .
C76 C77 1.352(14) .
C76 H76A 0.9500 .
C77 H77A 0.9500 .
C78 C80 1.494(14) .
C79 C80 1.360(14) .
C79 C83 1.368(14) .
C79 H79A 0.9500 .
C80 C81 1.367(14) .
C81 C82 1.406(14) .
C81 H81A 0.9500 .
C82 C86 1.384(14) .
C82 H82A 0.9500 .
C83 C86 1.376(14) .
C83 H83A 0.9500 .
C84 C87 1.569(15) .
C85 C87 1.532(15) .
C86 C87 1.525(12) .
C87 C90 1.554(12) .
C88 C93 1.371(13) .
C88 C90 1.408(13) .
C88 H88A 0.9500 .
C89 C94 1.512(13) .
C90 C91 1.380(14) .
C91 C92 1.379(13) .
C91 H91A 0.9500 .
C92 C94 1.377(13) .
C92 H92A 0.9500 .
C93 C94 1.380(14) .
C93 H93A 0.9500 .
C3 C5 1.580(5) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C5 C6 1.04(3) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
F22 C95 1.309(19) .
F23 C95 1.333(17) .
F24 F25 0.722(17) .
F24 C95 1.43(2) .
C95 F25 1.36(2) .
