#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:07:42 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179468 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/65/4336580.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_4336580
loop_
_publ_author_name
'Yosra M. Badiei'
'Wan-Hui Wang'
'Jonathan F. Hull'
'David J. Szalda'
'James T. Muckerman'
'Yuichiro Himeda'
'Etsuko Fujita'
_publ_section_title
;
 Cp*Co(III) Catalysts with Proton-Responsive Ligands for Carbon Dioxide
 Hydrogenation in Aqueous Media
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12576
_journal_page_last               12586
_journal_paper_doi               10.1021/ic401707u
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C44 H48.67 Co1.33 F12 N8 O13.33 P2'
_chemical_formula_weight         1271.42
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           161
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   35.0530(7)
_cell_length_b                   35.0530(7)
_cell_length_c                   21.4741(8)
_cell_measurement_reflns_used    1700
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      19.58
_cell_measurement_theta_min      2.32
_cell_volume                     22850.5(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and 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  0.1246
_diffrn_reflns_av_sigmaI/netI    0.1813
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            67988
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         2.32
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.623
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.5016
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
      SADABS Version 2007/2 (Sheldrick, Bruker AXS Inc.) 
;
_exptl_crystal_colour            ORANGE
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_description       PRISM
_exptl_crystal_F_000             11688
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.692
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.028(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.823
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     871
_refine_ls_number_reflns         13308
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.823
_refine_ls_R_factor_all          0.1285
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.038
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0092P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0533
_refine_ls_wR_factor_ref         0.0636
_reflns_number_gt                6895
_reflns_number_total             13308
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401707u_si_002_4.cif
_cod_data_source_block           1d
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_database_code               4336580
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'-y, -x, z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'-y+2/3, -x+1/3, z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'
'-y+1/3, -x+2/3, z+7/6'
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 0.339756(16) 0.160203(16) 0.03370(2) 0.01849(11) Uani 1 1 d .
N111 N 0.39011(10) 0.16349(9) 0.07581(12) 0.0192(7) Uani 1 1 d .
C112 C 0.41866(12) 0.20421(12) 0.09964(15) 0.0190(8) Uani 1 1 d .
C113 C 0.45696(12) 0.21302(12) 0.12954(15) 0.0241(9) Uani 1 1 d .
H113 H 0.4758 0.2415 0.1464 0.029 Uiso 1 1 calc R
C114 C 0.46801(13) 0.18014(13) 0.13499(16) 0.0251(9) Uani 1 1 d .
C115 C 0.43914(13) 0.13888(13) 0.11029(16) 0.0238(9) Uani 1 1 d .
H115 H 0.4458 0.1158 0.1130 0.029 Uiso 1 1 calc R
C116 C 0.40103(12) 0.13172(12) 0.08203(16) 0.0218(9) Uani 1 1 d .
H116 H 0.3814 0.1032 0.0661 0.026 Uiso 1 1 calc R
N121 N 0.36940(9) 0.22292(9) 0.05174(12) 0.0167(7) Uani 1 1 d .
C122 C 0.40586(12) 0.23740(12) 0.08782(15) 0.0180(9) Uani 1 1 d .
C123 C 0.42901(12) 0.27978(12) 0.11044(16) 0.0199(9) Uani 1 1 d .
H123 H 0.4536 0.2880 0.1369 0.024 Uiso 1 1 calc R
C124 C 0.41674(12) 0.31048(12) 0.09499(16) 0.0215(9) Uani 1 1 d .
C125 C 0.37993(13) 0.29581(12) 0.05547(16) 0.0259(10) Uani 1 1 d .
H125 H 0.3706 0.3158 0.0426 0.031 Uiso 1 1 calc R
C126 C 0.35734(12) 0.25271(12) 0.03539(16) 0.0231(9) Uani 1 1 d .
H126 H 0.3324 0.2436 0.0092 0.028 Uiso 1 1 calc R
O114 O 0.50549(9) 0.19090(9) 0.16447(14) 0.0373(8) Uani 1 1 d .
H114 H 0.5124(13) 0.1680(14) 0.1637(17) 0.045 Uiso 1 1 d .
O124 O 0.43807(9) 0.35103(9) 0.11487(12) 0.0268(7) Uani 1 1 d .
H124 H 0.4529(12) 0.3519(13) 0.1498(16) 0.032 Uiso 1 1 d .
N131 N 0.31061(9) 0.09706(9) 0.02419(12) 0.0176(7) Uani 1 1 d .
C132 C 0.28123(12) 0.07395(11) 0.07036(15) 0.0173(8) Uani 1 1 d .
C133 C 0.25854(12) 0.02890(12) 0.07181(16) 0.0250(9) Uani 1 1 d .
H133 H 0.2380 0.0140 0.1043 0.030 Uiso 1 1 calc R
C134 C 0.26521(13) 0.00476(13) 0.02633(16) 0.0243(9) Uani 1 1 d .
C135 C 0.29602(12) 0.02826(13) -0.02016(17) 0.0245(10) Uani 1 1 d .
H135 H 0.3024 0.0131 -0.0514 0.029 Uiso 1 1 calc R
C136 C 0.31695(12) 0.07333(13) -0.02043(15) 0.0219(9) Uani 1 1 d .
H136 H 0.3369 0.0887 -0.0534 0.026 Uiso 1 1 calc R
N141 N 0.30691(9) 0.14533(9) 0.11149(12) 0.0172(7) Uani 1 1 d .
C142 C 0.27815(12) 0.10187(12) 0.11893(16) 0.0184(9) Uani 1 1 d .
C143 C 0.24875(12) 0.08509(12) 0.16726(15) 0.0198(9) Uani 1 1 d .
H143 H 0.2281 0.0544 0.1693 0.024 Uiso 1 1 calc R
C144 C 0.24935(12) 0.11342(13) 0.21345(16) 0.0218(9) Uani 1 1 d .
C145 C 0.27990(12) 0.15800(13) 0.20715(15) 0.0250(9) Uani 1 1 d .
H145 H 0.2814 0.1783 0.2377 0.030 Uiso 1 1 calc R
C146 C 0.30792(12) 0.17278(12) 0.15678(15) 0.0215(9) Uani 1 1 d .
H146 H 0.3287 0.2033 0.1536 0.026 Uiso 1 1 calc R
O134 O 0.24252(9) -0.03880(8) 0.03105(13) 0.0376(8) Uani 1 1 d .
H134 H 0.2480(13) -0.0521(13) 0.0002(17) 0.045 Uiso 1 1 d .
O144 O 0.22154(8) 0.09836(8) 0.26107(11) 0.0260(7) Uani 1 1 d .
N151 N 0.29294(10) 0.16214(10) -0.01176(12) 0.0177(7) Uani 1 1 d .
C152 C 0.30254(11) 0.17424(11) -0.07251(15) 0.0177(8) Uani 1 1 d .
C153 C 0.27580(12) 0.18172(12) -0.11110(16) 0.0218(9) Uani 1 1 d .
H153 H 0.2846 0.1912 -0.1527 0.026 Uiso 1 1 calc R
C154 C 0.23539(12) 0.17534(12) -0.08892(16) 0.0191(9) Uani 1 1 d .
C155 C 0.22483(12) 0.16160(12) -0.02711(16) 0.0229(9) Uani 1 1 d .
H155 H 0.1977 0.1566 -0.0102 0.027 Uiso 1 1 calc R
C156 C 0.25353(12) 0.15518(12) 0.00981(17) 0.0238(9) Uani 1 1 d .
H156 H 0.2454 0.1456 0.0516 0.029 Uiso 1 1 calc R
N161 N 0.36721(9) 0.17149(9) -0.04750(12) 0.0179(7) Uani 1 1 d .
C162 C 0.34405(11) 0.17766(11) -0.09361(15) 0.0186(8) Uani 1 1 d .
C163 C 0.35787(12) 0.18491(11) -0.15405(15) 0.0237(9) Uani 1 1 d .
H163 H 0.3413 0.1899 -0.1846 0.028 Uiso 1 1 calc R
C164 C 0.39627(13) 0.18498(12) -0.17114(16) 0.0246(9) Uani 1 1 d .
C165 C 0.41969(13) 0.17793(13) -0.12440(17) 0.0241(9) Uani 1 1 d .
H165 H 0.4458 0.1773 -0.1342 0.029 Uiso 1 1 calc R
C166 C 0.40467(12) 0.17186(12) -0.06361(17) 0.0229(9) Uani 1 1 d .
H166 H 0.4213 0.1678 -0.0320 0.028 Uiso 1 1 calc R
O154 O 0.20904(8) 0.18209(9) -0.12435(11) 0.0255(6) Uani 1 1 d .
O164 O 0.40816(9) 0.19238(10) -0.23062(11) 0.0371(8) Uani 1 1 d .
H164 H 0.4314(14) 0.1851(13) -0.2369(16) 0.045 Uiso 1 1 d .
Co2 Co 0.0000 0.0000 0.39293(4) 0.0188(2) Uani 1 3 d S
N211 N 0.04888(10) 0.04379(9) 0.44166(12) 0.0187(7) Uani 1 1 d .
C212 C 0.08917(12) 0.05563(12) 0.41765(15) 0.0189(8) Uani 1 1 d .
C213 C 0.12726(12) 0.08518(12) 0.44703(16) 0.0233(9) Uani 1 1 d .
H213 H 0.1549 0.0929 0.4287 0.028 Uiso 1 1 calc R
C214 C 0.12590(13) 0.10406(13) 0.50377(16) 0.0261(9) Uani 1 1 d .
C215 C 0.08426(13) 0.09122(13) 0.52883(16) 0.0256(10) Uani 1 1 d .
H215 H 0.0816 0.1025 0.5678 0.031 Uiso 1 1 calc R
C216 C 0.04766(13) 0.06223(12) 0.49628(15) 0.0219(9) Uani 1 1 d .
H216 H 0.0197 0.0546 0.5131 0.026 Uiso 1 1 calc R
N221 N 0.04674(9) 0.00105(10) 0.34281(12) 0.0177(7) Uani 1 1 d .
C222 C 0.08763(12) 0.03226(12) 0.35987(14) 0.0171(8) Uani 1 1 d .
C223 C 0.12491(13) 0.04106(12) 0.32700(15) 0.0215(9) Uani 1 1 d .
H223 H 0.1530 0.0640 0.3401 0.026 Uiso 1 1 calc R
C224 C 0.12128(12) 0.01614(12) 0.27438(17) 0.0213(9) Uani 1 1 d .
C225 C 0.07910(12) -0.01740(12) 0.25870(15) 0.0239(9) Uani 1 1 d .
H225 H 0.0752 -0.0359 0.2241 0.029 Uiso 1 1 calc R
C226 C 0.04322(13) -0.02400(12) 0.29275(15) 0.0243(9) Uani 1 1 d .
H226 H 0.0149 -0.0470 0.2808 0.029 Uiso 1 1 calc R
O214 O 0.16419(8) 0.13216(9) 0.52989(12) 0.0383(7) Uani 1 1 d .
H214 H 0.1480 0.1416 0.5569 0.046 Uiso 1 1 d .
O224 O 0.15627(9) 0.02375(9) 0.24225(12) 0.0275(7) Uani 1 1 d .
H244 H 0.1848(13) 0.0547(13) 0.2527(16) 0.033 Uiso 1 1 d .
P1 P 0.61783(5) 0.63214(5) 0.10924(7) 0.0545(4) Uani 1 1 d .
F11 F 0.5756(4) 0.6355(5) 0.1232(7) 0.106(3) Uani 0.50 1 d P
F12 F 0.6324(4) 0.6536(7) 0.0420(5) 0.112(4) Uani 0.50 1 d P
F13 F 0.5733(4) 0.6093(6) 0.0816(9) 0.151(7) Uani 0.50 1 d P
F14 F 0.6400(4) 0.6792(5) 0.0900(12) 0.164(9) Uani 0.50 1 d P
F15 F 0.6202(6) 0.5900(4) 0.0934(9) 0.165(7) Uani 0.50 1 d P
F16 F 0.6401(7) 0.6512(5) 0.1724(7) 0.169(7) Uani 0.50 1 d P
F17 F 0.5876(4) 0.5869(5) 0.1479(9) 0.136(5) Uani 0.50 1 d P
F18 F 0.5957(9) 0.6104(6) 0.0484(6) 0.163(8) Uani 0.50 1 d P
F19 F 0.6709(4) 0.6543(5) 0.1181(11) 0.151(6) Uani 0.50 1 d P
F110 F 0.6526(6) 0.6235(8) 0.0965(8) 0.163(6) Uani 0.50 1 d P
F111 F 0.6167(9) 0.6726(7) 0.1270(8) 0.161(7) Uani 0.50 1 d P
F112 F 0.6096(7) 0.6175(8) 0.1733(6) 0.172(7) Uani 0.50 1 d P
P2 P 0.13210(5) 0.11772(5) 0.13776(6) 0.0540(4) Uani 1 1 d .
F21 F 0.1518(10) 0.0906(9) 0.1190(8) 0.178(10) Uani 0.50 1 d P
F22 F 0.0836(5) 0.1070(8) 0.1412(7) 0.166(7) Uani 0.50 1 d P
F23 F 0.1728(4) 0.1438(4) 0.1865(8) 0.123(5) Uani 0.50 1 d P
F24 F 0.1050(5) 0.0880(6) 0.1910(9) 0.147(6) Uani 0.50 1 d P
F25 F 0.1192(8) 0.1529(7) 0.1652(7) 0.149(7) Uani 0.50 1 d P
F26 F 0.1441(6) 0.1634(4) 0.1281(11) 0.160(6) Uani 0.50 1 d P
F27 F 0.1223(7) 0.1053(8) 0.0654(5) 0.141(6) Uani 0.50 1 d P
F28 F 0.1555(6) 0.1517(7) 0.0859(7) 0.179(7) Uani 0.50 1 d P
F29 F 0.1180(6) 0.0673(4) 0.1433(7) 0.125(5) Uani 0.50 1 d P
F210 F 0.0940(6) 0.0990(5) 0.0963(10) 0.171(7) Uani 0.50 1 d P
F211 F 0.1368(9) 0.1182(7) 0.2057(4) 0.148(6) Uani 0.50 1 d P
F212 F 0.1780(4) 0.1268(8) 0.1248(9) 0.150(6) Uani 0.50 1 d P
O1 O 0.60657(10) 0.47986(10) 0.17626(14) 0.0372(9) Uani 1 1 d .
H1 H 0.5886(15) 0.4716(15) 0.156(2) 0.045 Uiso 1 1 d .
C1 C 0.60281(14) 0.50963(15) 0.2159(2) 0.0465(13) Uani 1 1 d .
H1A H 0.5800 0.4933 0.2473 0.070 Uiso 1 1 calc R
H1B H 0.5947 0.5281 0.1915 0.070 Uiso 1 1 calc R
H1C H 0.6311 0.5283 0.2368 0.070 Uiso 1 1 calc R
O2 O 0.25639(9) -0.07884(9) -0.05883(13) 0.0345(8) Uani 1 1 d .
H2 H 0.2763(13) -0.0905(12) -0.0580(17) 0.041 Uiso 1 1 d .
C2 C 0.24101(16) -0.07313(15) -0.11565(19) 0.0473(13) Uani 1 1 d .
H2A H 0.2169 -0.0671 -0.1086 0.071 Uiso 1 1 calc R
H2B H 0.2303 -0.1000 -0.1406 0.071 Uiso 1 1 calc R
H2C H 0.2650 -0.0483 -0.1379 0.071 Uiso 1 1 calc R
O3 O 0.48120(9) 0.19486(10) -0.25462(12) 0.0347(7) Uani 1 1 d .
H3 H 0.4854(12) 0.1697(13) -0.2681(16) 0.042 Uiso 1 1 d .
C3 C 0.51784(15) 0.23152(16) -0.2277(2) 0.0479(13) Uani 1 1 d .
H3A H 0.5082 0.2504 -0.2074 0.072 Uiso 1 1 calc R
H3B H 0.5394 0.2483 -0.2602 0.072 Uiso 1 1 calc R
H3C H 0.5313 0.2214 -0.1967 0.072 Uiso 1 1 calc R
O4 O 0.15671(10) 0.16617(9) 0.63086(12) 0.0345(8) Uani 1 1 d .
H4 H 0.1578(12) 0.1565(12) 0.6710(17) 0.041 Uiso 1 1 d .
C4 C 0.13877(16) 0.19398(16) 0.6221(2) 0.0480(13) Uani 1 1 d .
H4A H 0.1111 0.1823 0.6454 0.072 Uiso 1 1 calc R
H4B H 0.1331 0.1953 0.5777 0.072 Uiso 1 1 calc R
H4C H 0.1597 0.2236 0.6372 0.072 Uiso 1 1 calc R
O1W O 0.0000 0.0000 0.1334(8) 0.320(7) Uani 1 3 d S
O2WA O 0.6645(10) 0.5827(11) -0.0454(18) 0.36(2) Uani 0.50 1 d P
O2WB O 0.6498(11) 0.5744(9) -0.0511(14) 0.306(18) Uani 0.50 1 d P
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'
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
N131 Co1 N161 93.62(12) . .
N131 Co1 N111 93.54(12) . .
N161 Co1 N111 93.63(12) . .
N131 Co1 N151 90.85(12) . .
N161 Co1 N151 83.24(12) . .
N111 Co1 N151 174.76(13) . .
N131 Co1 N121 174.53(12) . .
N161 Co1 N121 91.05(12) . .
N111 Co1 N121 83.32(12) . .
N151 Co1 N121 92.51(12) . .
N131 Co1 N141 83.14(12) . .
N161 Co1 N141 174.64(13) . .
N111 Co1 N141 90.84(12) . .
N151 Co1 N141 92.51(12) . .
N121 Co1 N141 92.41(12) . .
C116 N111 C112 117.5(3) . .
C116 N111 Co1 128.5(2) . .
C112 N111 Co1 114.0(2) . .
N111 C112 C113 122.1(3) . .
N111 C112 C122 114.2(3) . .
C113 C112 C122 123.7(3) . .
C112 C113 C114 119.8(3) . .
C112 C113 H113 120.1 . .
C114 C113 H113 120.1 . .
O114 C114 C115 125.3(4) . .
O114 C114 C113 116.7(3) . .
C115 C114 C113 118.0(4) . .
C116 C115 C114 119.7(4) . .
C116 C115 H115 120.2 . .
C114 C115 H115 120.2 . .
N111 C116 C115 122.9(4) . .
N111 C116 H116 118.5 . .
C115 C116 H116 118.5 . .
C126 N121 C122 117.3(3) . .
C126 N121 Co1 128.6(2) . .
C122 N121 Co1 114.1(2) . .
N121 C122 C123 122.8(3) . .
N121 C122 C112 114.0(3) . .
C123 C122 C112 123.2(3) . .
C122 C123 C124 120.6(3) . .
C122 C123 H123 119.7 . .
C124 C123 H123 119.7 . .
O124 C124 C123 122.5(3) . .
O124 C124 C125 121.1(3) . .
C123 C124 C125 116.4(3) . .
C126 C125 C124 120.5(3) . .
C126 C125 H125 119.7 . .
C124 C125 H125 119.7 . .
N121 C126 C125 122.3(3) . .
N121 C126 H126 118.8 . .
C125 C126 H126 118.8 . .
C114 O114 H114 113(2) . .
C124 O124 H124 108(3) . .
C136 N131 C132 117.0(3) . .
C136 N131 Co1 128.5(2) . .
C132 N131 Co1 114.4(2) . .
N131 C132 C133 122.1(3) . .
N131 C132 C142 113.9(3) . .
C133 C132 C142 123.9(3) . .
C132 C133 C134 120.7(3) . .
C132 C133 H133 119.7 . .
C134 C133 H133 119.7 . .
O134 C134 C133 117.5(3) . .
O134 C134 C135 125.1(3) . .
C133 C134 C135 117.4(4) . .
C136 C135 C134 119.6(4) . .
C136 C135 H135 120.2 . .
C134 C135 H135 120.2 . .
N131 C136 C135 123.1(3) . .
N131 C136 H136 118.4 . .
C135 C136 H136 118.4 . .
C142 N141 C146 117.1(3) . .
C142 N141 Co1 114.3(2) . .
C146 N141 Co1 128.6(2) . .
N141 C142 C143 123.4(3) . .
N141 C142 C132 113.9(3) . .
C143 C142 C132 122.8(3) . .
C142 C143 C144 119.5(3) . .
C142 C143 H143 120.3 . .
C144 C143 H143 120.3 . .
O144 C144 C145 121.5(3) . .
O144 C144 C143 121.2(3) . .
C145 C144 C143 117.4(3) . .
C146 C145 C144 120.2(3) . .
C146 C145 H145 119.9 . .
C144 C145 H145 119.9 . .
N141 C146 C145 122.4(3) . .
N141 C146 H146 118.8 . .
C145 C146 H146 118.8 . .
C134 O134 H134 113(3) . .
C144 O144 H244 114.6(14) . .
C156 N151 C152 117.0(3) . .
C156 N151 Co1 128.6(2) . .
C152 N151 Co1 114.3(2) . .
N151 C152 C153 123.5(3) . .
N151 C152 C162 113.7(3) . .
C153 C152 C162 122.8(3) . .
C152 C153 C154 119.8(3) . .
C152 C153 H153 120.1 . .
C154 C153 H153 120.1 . .
O154 C154 C155 121.8(3) . .
O154 C154 C153 121.5(3) . .
C155 C154 C153 116.7(3) . .
C156 C155 C154 120.7(3) . .
C156 C155 H155 119.6 . .
C154 C155 H155 119.6 . .
N151 C156 C155 122.1(3) . .
N151 C156 H156 118.9 . .
C155 C156 H156 118.9 . .
C166 N161 C162 117.7(3) . .
C166 N161 Co1 127.9(2) . .
C162 N161 Co1 114.3(2) . .
C163 C162 N161 122.4(3) . .
C163 C162 C152 123.6(3) . .
N161 C162 C152 114.0(3) . .
C162 C163 C164 120.2(3) . .
C162 C163 H163 119.9 . .
C164 C163 H163 119.9 . .
O164 C164 C163 117.5(3) . .
O164 C164 C165 124.9(4) . .
C163 C164 C165 117.6(3) . .
C166 C165 C164 119.6(4) . .
C166 C165 H165 120.2 . .
C164 C165 H165 120.2 . .
N161 C166 C165 122.4(3) . .
N161 C166 H166 118.8 . .
C165 C166 H166 118.8 . .
C164 O164 H164 108(2) . .
N211 Co2 N211 93.60(11) . 2
N211 Co2 N211 93.60(11) . 3
N211 Co2 N211 93.60(11) 2 3
N211 Co2 N221 174.43(13) . 3
N211 Co2 N221 91.13(12) 2 3
N211 Co2 N221 83.17(12) 3 3
N211 Co2 N221 83.17(12) . .
N211 Co2 N221 174.43(13) 2 .
N211 Co2 N221 91.13(12) 3 .
N221 Co2 N221 92.34(11) 3 .
N211 Co2 N221 91.13(12) . 2
N211 Co2 N221 83.17(12) 2 2
N211 Co2 N221 174.43(13) 3 2
N221 Co2 N221 92.34(11) 3 2
N221 Co2 N221 92.34(11) . 2
C216 N211 C212 117.4(3) . .
C216 N211 Co2 128.4(3) . .
C212 N211 Co2 114.1(2) . .
N211 C212 C213 121.9(3) . .
N211 C212 C222 114.0(3) . .
C213 C212 C222 124.1(3) . .
C212 C213 C214 120.6(3) . .
C212 C213 H213 119.7 . .
C214 C213 H213 119.7 . .
O214 C214 C213 117.3(3) . .
O214 C214 C215 125.4(3) . .
C213 C214 C215 117.3(4) . .
C216 C215 C214 118.9(3) . .
C216 C215 H215 120.6 . .
C214 C215 H215 120.6 . .
N211 C216 C215 123.9(3) . .
N211 C216 H216 118.0 . .
C215 C216 H216 118.0 . .
C222 N221 C226 117.2(3) . .
C222 N221 Co2 114.1(2) . .
C226 N221 Co2 128.6(3) . .
N221 C222 C223 123.2(3) . .
N221 C222 C212 114.1(3) . .
C223 C222 C212 122.7(3) . .
C222 C223 C224 119.7(3) . .
C222 C223 H223 120.1 . .
C224 C223 H223 120.1 . .
O224 C224 C225 122.2(3) . .
O224 C224 C223 121.0(3) . .
C225 C224 C223 116.8(3) . .
C226 C225 C224 120.7(3) . .
C226 C225 H225 119.7 . .
C224 C225 H225 119.7 . .
N221 C226 C225 122.4(4) . .
N221 C226 H226 118.8 . .
C225 C226 H226 118.8 . .
C214 O214 H214 87.7(2) . .
C224 O224 H244 114(2) . .
F110 P1 F112 98.4(9) . .
F110 P1 F13 126.4(14) . .
F112 P1 F13 102.8(11) . .
F110 P1 F111 133.3(15) . .
F112 P1 F111 90.0(12) . .
F13 P1 F111 95.6(9) . .
F110 P1 F14 98.9(12) . .
F112 P1 F14 124.0(15) . .
F13 P1 F14 108.3(9) . .
F111 P1 F14 42.5(6) . .
F110 P1 F18 90.2(12) . .
F112 P1 F18 132.9(13) . .
F13 P1 F18 40.9(6) . .
F111 P1 F18 116.7(9) . .
F14 P1 F18 99.8(10) . .
F110 P1 F16 87.6(10) . .
F112 P1 F16 44.3(7) . .
F13 P1 F16 139.4(13) . .
F111 P1 F16 67.0(8) . .
F14 P1 F16 83.9(12) . .
F18 P1 F16 176.0(9) . .
F110 P1 F15 45.5(7) . .
F112 P1 F15 88.1(10) . .
F13 P1 F15 86.5(11) . .
F111 P1 F15 177.4(9) . .
F14 P1 F15 138.1(13) . .
F18 P1 F15 65.8(8) . .
F16 P1 F15 110.4(8) . .
F110 P1 F11 173.1(12) . .
F112 P1 F11 79.5(8) . .
F13 P1 F11 48.6(6) . .
F111 P1 F11 53.5(7) . .
F14 P1 F11 87.6(6) . .
F18 P1 F11 86.5(7) . .
F16 P1 F11 95.3(11) . .
F15 P1 F11 127.7(10) . .
F110 P1 F12 79.6(8) . .
F112 P1 F12 172.7(13) . .
F13 P1 F12 83.9(7) . .
F111 P1 F12 86.4(7) . .
F14 P1 F12 50.0(7) . .
F18 P1 F12 54.3(6) . .
F16 P1 F12 128.4(10) . .
F15 P1 F12 95.3(10) . .
F11 P1 F12 103.2(7) . .
F110 P1 F17 95.8(10) . .
F112 P1 F17 41.5(8) . .
F13 P1 F17 71.3(7) . .
F111 P1 F17 118.9(14) . .
F14 P1 F17 161.3(13) . .
F18 P1 F17 91.7(10) . .
F16 P1 F17 85.2(7) . .
F15 P1 F17 60.3(8) . .
F11 P1 F17 78.3(8) . .
F12 P1 F17 145.4(10) . .
F110 P1 F19 39.5(8) . .
F112 P1 F19 92.1(9) . .
F13 P1 F19 161.9(13) . .
F111 P1 F19 94.7(13) . .
F14 P1 F19 70.3(8) . .
F18 P1 F19 121.0(13) . .
F16 P1 F19 58.7(8) . .
F15 P1 F19 83.7(7) . .
F11 P1 F19 146.6(11) . .
F12 P1 F19 81.9(9) . .
F17 P1 F19 116.0(7) . .
F13 F11 F111 112.7(11) . .
F13 F11 P1 61.8(6) . .
F111 F11 P1 60.1(5) . .
F14 F12 F18 115.0(10) . .
F14 F12 P1 60.9(6) . .
F18 F12 P1 60.2(6) . .
F18 F13 F11 133.2(18) . .
F18 F13 P1 71.5(10) . .
F11 F13 P1 69.7(7) . .
F111 F14 F12 124.2(19) . .
F111 F14 P1 68.7(10) . .
F12 F14 P1 69.0(8) . .
F110 F15 P1 61.0(7) . .
F110 F15 F17 109.3(13) . .
P1 F15 F17 62.0(6) . .
F110 F15 F18 92.9(13) . .
P1 F15 F18 55.9(5) . .
F17 F15 F18 87.2(12) . .
F112 F16 P1 63.4(7) . .
F112 F16 F19 110.3(15) . .
P1 F16 F19 63.5(7) . .
F112 F16 F111 93.4(15) . .
P1 F16 F111 54.9(5) . .
F19 F16 F111 90.5(13) . .
F112 F17 F15 99.6(13) . .
F112 F17 P1 60.4(7) . .
F15 F17 P1 57.7(6) . .
F13 F18 F12 111.6(17) . .
F13 F18 P1 67.5(8) . .
F12 F18 P1 65.5(7) . .
F13 F18 F15 97.2(16) . .
F12 F18 F15 97.4(15) . .
P1 F18 F15 58.3(6) . .
F110 F19 F16 102.3(16) . .
F110 F19 P1 59.5(8) . .
F16 F19 P1 57.9(6) . .
F19 F110 F15 149(2) . .
F19 F110 P1 81.0(13) . .
F15 F110 P1 73.5(8) . .
F14 F111 F11 118.8(17) . .
F14 F111 P1 68.8(9) . .
F11 F111 P1 66.4(7) . .
F14 F111 F16 92.2(18) . .
F11 F111 F16 97.4(15) . .
P1 F111 F16 58.0(6) . .
F17 F112 F16 147.7(19) . .
F17 F112 P1 78.1(12) . .
F16 F112 P1 72.3(8) . .
F26 P2 F210 96.0(8) . .
F26 P2 F211 99.2(11) . .
F210 P2 F211 133.1(15) . .
F26 P2 F21 134.1(16) . .
F210 P2 F21 99.2(12) . .
F211 P2 F21 101.1(9) . .
F26 P2 F212 92.9(12) . .
F210 P2 F212 128.6(14) . .
F211 P2 F212 94.6(10) . .
F21 P2 F212 45.0(7) . .
F26 P2 F24 127.0(14) . .
F210 P2 F24 91.8(11) . .
F211 P2 F24 44.6(6) . .
F21 P2 F24 95.6(10) . .
F212 P2 F24 121.4(9) . .
F26 P2 F28 44.9(7) . .
F210 P2 F28 85.5(10) . .
F211 P2 F28 134.3(14) . .
F21 P2 F28 93.5(13) . .
F212 P2 F28 66.5(8) . .
F24 P2 F28 170.9(10) . .
F26 P2 F22 87.3(10) . .
F210 P2 F22 43.4(7) . .
F211 P2 F22 93.4(12) . .
F21 P2 F22 131.7(15) . .
F212 P2 F22 172.0(10) . .
F24 P2 F22 64.1(8) . .
F28 P2 F22 108.6(9) . .
F26 P2 F29 176.0(10) . .
F210 P2 F29 80.7(8) . .
F211 P2 F29 84.8(8) . .
F21 P2 F29 44.9(9) . .
F212 P2 F29 87.4(7) . .
F24 P2 F29 55.8(7) . .
F28 P2 F29 132.0(10) . .
F22 P2 F29 91.9(11) . .
F26 P2 F27 93.7(10) . .
F210 P2 F27 42.5(8) . .
F211 P2 F27 166.9(11) . .
F21 P2 F27 70.7(7) . .
F212 P2 F27 86.6(11) . .
F24 P2 F27 124.6(12) . .
F28 P2 F27 57.8(8) . .
F22 P2 F27 85.4(7) . .
F29 P2 F27 82.3(10) . .
F26 P2 F25 41.5(8) . .
F210 P2 F25 91.4(10) . .
F211 P2 F25 72.7(7) . .
F21 P2 F25 169.2(13) . .
F212 P2 F25 125.6(13) . .
F24 P2 F25 86.1(11) . .
F28 P2 F25 85.3(7) . .
F22 P2 F25 58.4(8) . .
F29 P2 F25 140.4(10) . .
F27 P2 F25 117.0(7) . .
F26 P2 F23 77.5(7) . .
F210 P2 F23 172.1(9) . .
F211 P2 F23 45.1(7) . .
F21 P2 F23 88.6(8) . .
F212 P2 F23 57.0(7) . .
F24 P2 F23 88.5(6) . .
F28 P2 F23 92.9(11) . .
F22 P2 F23 130.7(10) . .
F29 P2 F23 105.9(8) . .
F27 P2 F23 141.4(10) . .
F25 P2 F23 80.8(10) . .
F212 F21 F29 133.9(17) . .
F212 F21 P2 68.3(8) . .
F29 F21 P2 72.0(10) . .
F210 F22 P2 64.1(8) . .
F210 F22 F25 110.9(15) . .
P2 F22 F25 63.2(7) . .
F210 F22 F24 100.9(14) . .
P2 F22 F24 57.1(6) . .
F25 F22 F24 84.9(12) . .
F211 F23 F212 107.4(11) . .
F211 F23 P2 60.2(6) . .
F212 F23 P2 57.1(6) . .
F211 F24 F29 104.8(15) . .
F211 F24 P2 65.4(8) . .
F29 F24 P2 64.3(7) . .
F211 F24 F22 103.8(15) . .
F29 F24 F22 93.7(14) . .
P2 F24 F22 58.8(6) . .
F26 F25 F22 101.4(15) . .
F26 F25 P2 61.0(8) . .
F22 F25 P2 58.3(6) . .
F25 F26 F28 144.4(19) . .
F25 F26 P2 77.5(12) . .
F28 F26 P2 71.3(7) . .
F210 F27 F28 99.8(14) . .
F210 F27 P2 61.9(7) . .
F28 F27 P2 58.8(6) . .
F26 F28 F27 113.3(14) . .
F26 F28 P2 63.8(7) . .
F27 F28 P2 63.4(7) . .
F26 F28 F212 97.6(14) . .
F27 F28 F212 83.9(13) . .
P2 F28 F212 55.8(6) . .
F21 F29 F24 115.3(13) . .
F21 F29 P2 63.1(8) . .
F24 F29 P2 59.9(6) . .
F22 F210 F27 146.1(18) . .
F22 F210 P2 72.5(8) . .
F27 F210 P2 75.6(11) . .
F24 F211 F23 141.1(16) . .
F24 F211 P2 70.1(7) . .
F23 F211 P2 74.7(9) . .
F21 F212 F23 110.5(16) . .
F21 F212 P2 66.8(9) . .
F23 F212 P2 65.9(7) . .
F21 F212 F28 101.6(17) . .
F23 F212 F28 93.0(14) . .
P2 F212 F28 57.8(6) . .
C1 O1 H1 106(4) . .
O1 C1 H1A 109.5 . .
O1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
O1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C2 O2 H2 119(2) . .
O2 C2 H2A 109.5 . .
O2 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
O2 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C3 O3 H3 117(2) . .
O3 C3 H3A 109.5 . .
O3 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
O3 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C4 O4 H4 119(2) . .
O4 C4 H4A 109.5 . .
O4 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
O4 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N131 1.930(3) .
Co1 N161 1.935(3) .
Co1 N111 1.935(3) .
Co1 N151 1.940(3) .
Co1 N121 1.944(3) .
Co1 N141 1.946(3) .
N111 C116 1.353(4) .
N111 C112 1.368(4) .
C112 C113 1.377(4) .
C112 C122 1.464(5) .
C113 C114 1.392(5) .
C113 H113 0.9500 .
C114 O114 1.332(4) .
C114 C115 1.390(5) .
C115 C116 1.371(5) .
C115 H115 0.9500 .
C116 H116 0.9500 .
N121 C126 1.354(4) .
N121 C122 1.357(4) .
C122 C123 1.377(5) .
C123 C124 1.384(5) .
C123 H123 0.9500 .
C124 O124 1.303(4) .
C124 C125 1.409(5) .
C125 C126 1.378(5) .
C125 H125 0.9500 .
C126 H126 0.9500 .
O114 H114 0.95(4) .
O124 H124 0.90(3) .
N131 C136 1.358(4) .
N131 C132 1.366(4) .
C132 C133 1.368(4) .
C132 C142 1.471(4) .
C133 C134 1.387(5) .
C133 H133 0.9500 .
C134 O134 1.327(4) .
C134 C135 1.397(5) .
C135 C136 1.369(5) .
C135 H135 0.9500 .
C136 H136 0.9500 .
N141 C142 1.352(4) .
N141 C146 1.356(4) .
C142 C143 1.371(5) .
C143 C144 1.396(5) .
C143 H143 0.9500 .
C144 O144 1.327(4) .
C144 C145 1.391(5) .
C145 C146 1.376(4) .
C145 H145 0.9500 .
C146 H146 0.9500 .
O134 H134 0.88(4) .
O144 H244 1.44(4) .
N151 C156 1.358(4) .
N151 C152 1.361(4) .
C152 C153 1.371(5) .
C152 C162 1.470(5) .
C153 C154 1.402(5) .
C153 H153 0.9500 .
C154 O154 1.306(4) .
C154 C155 1.397(4) .
C155 C156 1.385(5) .
C155 H155 0.9500 .
C156 H156 0.9500 .
N161 C166 1.352(4) .
N161 C162 1.365(4) .
C162 C163 1.364(4) .
C163 C164 1.394(5) .
C163 H163 0.9500 .
C164 O164 1.328(4) .
C164 C165 1.395(5) .
C165 C166 1.384(4) .
C165 H165 0.9500 .
C166 H166 0.9500 .
O164 H164 0.98(4) .
Co2 N211 1.938(3) .
Co2 N211 1.938(3) 2
Co2 N211 1.938(3) 3
Co2 N221 1.945(3) 3
Co2 N221 1.945(3) .
Co2 N221 1.945(3) 2
N211 C216 1.350(4) .
N211 C212 1.359(4) .
C212 C213 1.368(5) .
C212 C222 1.473(4) .
C213 C214 1.399(5) .
C213 H213 0.9500 .
C214 O214 1.328(4) .
C214 C215 1.402(5) .
C215 C216 1.365(5) .
C215 H215 0.9500 .
C216 H216 0.9500 .
N221 C222 1.348(4) .
N221 C226 1.354(4) .
C222 C223 1.378(5) .
C223 C224 1.394(5) .
C223 H223 0.9500 .
C224 O224 1.313(4) .
C224 C225 1.394(5) .
C225 C226 1.371(5) .
C225 H225 0.9500 .
C226 H226 0.9500 .
O214 H214 0.977(3) .
O224 H244 1.07(4) .
P1 F110 1.421(10) .
P1 F112 1.446(10) .
P1 F13 1.477(9) .
P1 F111 1.487(10) .
P1 F14 1.487(11) .
P1 F18 1.516(11) .
P1 F16 1.541(9) .
P1 F15 1.559(9) .
P1 F11 1.572(9) .
P1 F12 1.589(9) .
P1 F17 1.628(10) .
P1 F19 1.629(12) .
F11 F13 1.256(16) .
F11 F111 1.378(19) .
F12 F14 1.304(17) .
F12 F18 1.419(17) .
F13 F18 1.047(15) .
F14 F111 1.077(15) .
F15 F110 1.159(17) .
F15 F17 1.60(2) .
F15 F18 1.671(19) .
F16 F112 1.130(16) .
F16 F19 1.56(2) .
F16 F111 1.673(18) .
F17 F112 1.103(18) .
F19 F110 1.049(18) .
P2 F26 1.454(10) .
P2 F210 1.460(9) .
P2 F211 1.468(8) .
P2 F21 1.484(10) .
P2 F212 1.500(10) .
P2 F24 1.518(10) .
P2 F28 1.535(10) .
P2 F22 1.547(10) .
P2 F29 1.583(12) .
P2 F27 1.604(11) .
P2 F25 1.623(12) .
P2 F23 1.632(10) .
F21 F212 1.142(18) .
F21 F29 1.17(2) .
F22 F210 1.116(17) .
F22 F25 1.55(2) .
F22 F24 1.627(19) .
F23 F211 1.199(18) .
F23 F212 1.499(18) .
F24 F211 1.134(15) .
F24 F29 1.452(17) .
F25 F26 1.103(19) .
F26 F28 1.145(16) .
F27 F210 1.119(19) .
F27 F28 1.52(2) .
F28 F212 1.66(2) .
O1 C1 1.404(5) .
O1 H1 0.69(4) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
O2 C2 1.388(4) .
O2 H2 0.97(4) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
O3 C3 1.409(5) .
O3 H3 1.01(4) .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
O4 C4 1.412(5) .
O4 H4 0.94(4) .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
