#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/30/7053039.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_7053039
loop_
_publ_author_name
'Vaz, Maria G. F.'
'Akpinar, Handan'
'Guedes, Guilherme P.'
'Santos, Sauli'
'Novak, Miguel A.'
'Lahti, Paul M.'
_publ_section_title
;
 Two co-crystalline M(hfac)2(IPhIN)2·M(hfac)2 (M = Mn, Co)
 compounds with a bis(iminoylnitroxide) biradical: structure and magnetism
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1927
_journal_paper_doi               10.1039/c3nj00047h
_journal_volume                  37
_journal_year                    2013
_chemical_formula_moiety         'C62 H46 Co2 F24 I2 N8 O14.50'
_chemical_formula_sum            'C62 H46 Co2 F24 I2 N8 O14.5'
_chemical_formula_weight         1962.73
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-02-01T00:04:39-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 115.9340(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   49.3630(7)
_cell_length_b                   16.3370(3)
_cell_length_c                   22.3090(4)
_cell_measurement_reflns_used    74696
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.022
_cell_measurement_theta_min      2.910
_cell_volume                     16179.2(5)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1084
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_limit_h_max       58
_diffrn_reflns_limit_h_min       -58
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            97822
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.98
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    1.29
_exptl_absorpt_correction_T_max  0.8856
_exptl_absorpt_correction_T_min  0.7991
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(see. N.W. Alcock (1970). Cryst. Computing, p271)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             7728
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.83
_refine_diff_density_min         -0.823
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1010
_refine_ls_number_reflns         14232
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      25.292
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0575
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0900P)²+67.0348P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1514
_refine_ls_wR_factor_ref         0.1688
_reflns_number_gt                10312
_reflns_number_total             14232
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3nj00047h.txt
_cod_data_source_block           maria4
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C62 H46 Co2 F24 I2 N8 O14.50'
_cod_database_code               7053039
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1A C 0.885(3) 0.405(9) 0.012(7) 0.04(3) Uani 1 1 d .
C2A C 0.883(3) 0.398(9) -0.052(7) 0.04(3) Uani 1 1 d .
H2A H 0.8836 0.3469 -0.0692 0.05 Uiso 1 1 calc R
C3A C 0.880(3) 0.468(10) -0.090(7) 0.04(3) Uani 1 1 d .
C4A C 0.878(4) 0.455(12) -0.160(8) 0.06(4) Uani 1 1 d .
C5A C 0.893(4) 0.328(9) 0.055(8) 0.05(4) Uani 1 1 d .
C6A C 0.810(3) 0.462(9) -0.056(7) 0.04(3) Uani 1 1 d .
C7A C 0.811(3) 0.452(9) 0.006(7) 0.04(3) Uani 1 1 d .
H7A H 0.8007 0.4087 0.0139 0.048 Uiso 1 1 calc R
C8A C 0.827(3) 0.506(9) 0.058(7) 0.04(3) Uani 1 1 d .
C9A C 0.827(3) 0.490(10) 0.126(7) 0.04(3) Uani 1 1 d .
C10A C 0.790(4) 0.404(11) -0.112(8) 0.06(4) Uani 1 1 d .
C11A C 0.924(3) 0.644(8) 0.179(6) 0.03(3) Uani 1 1 d .
C12A C 0.943(3) 0.569(8) 0.217(6) 0.03(3) Uani 1 1 d .
C13A C 0.966(3) 0.588(9) 0.288(6) 0.04(3) Uani 1 1 d .
H13A H 0.981 0.6256 0.2866 0.056 Uiso 1 1 calc R
H13B H 0.9763 0.5379 0.309 0.056 Uiso 1 1 calc R
H13C H 0.9564 0.611 0.3123 0.056 Uiso 1 1 calc R
C14A C 0.924(3) 0.495(9) 0.216(7) 0.04(3) Uani 1 1 d .
H14A H 0.9371 0.4474 0.2311 0.059 Uiso 1 1 calc R
H14B H 0.9091 0.4858 0.1715 0.059 Uiso 1 1 calc R
H14C H 0.9149 0.5045 0.245 0.059 Uiso 1 1 calc R
C15A C 0.942(3) 0.724(8) 0.196(7) 0.04(3) Uani 1 1 d .
H15A H 0.9308 0.7656 0.1644 0.054 Uiso 1 1 calc R
H15B H 0.9608 0.7153 0.195 0.054 Uiso 1 1 calc R
H15C H 0.9453 0.7417 0.24 0.054 Uiso 1 1 calc R
C16A C 0.895(3) 0.654(9) 0.185(6) 0.03(3) Uani 1 1 d .
H16A H 0.8827 0.6054 0.1685 0.052 Uiso 1 1 calc R
H16B H 0.8839 0.7004 0.1602 0.052 Uiso 1 1 calc R
H16C H 0.8991 0.6609 0.2314 0.052 Uiso 1 1 calc R
C17A C 0.941(3) 0.575(8) 0.112(6) 0.03(3) Uani 1 1 d .
C18A C 0.947(3) 0.556(8) 0.053(6) 0.03(3) Uani 1 1 d .
C19A C 0.955(3) 0.477(8) 0.044(6) 0.03(3) Uani 1 1 d .
H19A H 0.957 0.4356 0.0752 0.038 Uiso 1 1 calc R
C20A C 0.959(3) 0.461(8) -0.012(7) 0.04(3) Uani 1 1 d .
C21A C 0.957(3) 0.521(8) -0.057(7) 0.03(3) Uani 1 1 d .
H21A H 0.9598 0.5086 -0.0944 0.041 Uiso 1 1 calc R
C22A C 0.950(3) 0.600(8) -0.046(6) 0.03(3) Uani 1 1 d .
C23A C 0.944(3) 0.618(8) 0.008(6) 0.03(3) Uani 1 1 d .
H23A H 0.9389 0.6705 0.015 0.037 Uiso 1 1 calc R
C24A C 0.947(3) 0.668(8) -0.093(6) 0.03(3) Uani 1 1 d .
C25A C 0.939(5) 0.796(13) -0.139(10) 0.07(5) Uiso 1 1 d .
C26A C 0.955(3) 0.746(9) -0.172(7) 0.04(3) Uiso 1 1 d .
C27A C 0.929(6) 0.723(18) -0.245(14) 0.11(8) Uiso 1 1 d .
C28A C 0.982(6) 0.780(18) -0.176(14) 0.10(8) Uiso 1 1 d .
C29A C 0.966(6) 0.856(14) -0.084(12) 0.09(7) Uani 1 1 d .
C30A C 0.916(6) 0.855(12) -0.170(12) 0.09(8) Uani 1 1 d .
C31A C 0.814(3) 0.711(10) -0.180(7) 0.05(4) Uani 1 1 d .
C32A C 0.836(4) 0.666(12) -0.198(8) 0.05(4) Uani 1 1 d .
H32A H 0.8347 0.6079 -0.1923 0.082 Uiso 1 1 calc R
H32B H 0.8563 0.6838 -0.1696 0.082 Uiso 1 1 calc R
H32C H 0.8318 0.677 -0.2436 0.082 Uiso 1 1 calc R
C33A C 0.818(4) 0.804(12) -0.181(9) 0.06(5) Uani 1 1 d .
H33A H 0.8376 0.8184 -0.1481 0.096 Uiso 1 1 calc R
H33B H 0.8031 0.8307 -0.17 0.096 Uiso 1 1 calc R
H33C H 0.8151 0.8204 -0.224 0.096 Uiso 1 1 calc R
C34A C 0.781(3) 0.682(11) -0.217(7) 0.05(4) Uani 1 1 d .
C35A C 0.777(4) 0.592(11) -0.236(8) 0.06(5) Uani 1 1 d .
H35A H 0.7567 0.5766 -0.2535 0.09 Uiso 1 1 calc R
H35B H 0.7891 0.56 -0.1972 0.09 Uiso 1 1 calc R
H35C H 0.7846 0.5831 -0.2692 0.09 Uiso 1 1 calc R
C36A C 0.761(4) 0.733(13) -0.279(8) 0.07(5) Uani 1 1 d .
H36A H 0.7615 0.7888 -0.2665 0.101 Uiso 1 1 calc R
H36B H 0.741 0.7123 -0.2982 0.101 Uiso 1 1 calc R
H36C H 0.7693 0.7282 -0.3112 0.101 Uiso 1 1 calc R
C37A C 0.794(3) 0.690(9) -0.105(7) 0.04(3) Uani 1 1 d .
C38A C 0.791(3) 0.688(10) -0.042(7) 0.04(3) Uani 1 1 d .
C39A C 0.808(3) 0.743(10) 0.009(7) 0.04(3) Uani 1 1 d .
H39A H 0.8218 0.7767 0.0053 0.049 Uiso 1 1 calc R
C40A C 0.803(3) 0.745(10) 0.067(7) 0.04(3) Uani 1 1 d .
C41A C 0.782(3) 0.692(11) 0.073(8) 0.05(4) Uani 1 1 d .
H41A H 0.7796 0.6927 0.1117 0.059 Uiso 1 1 calc R
C42A C 0.766(3) 0.639(11) 0.022(9) 0.05(4) Uani 1 1 d .
C43A C 0.770(3) 0.635(10) -0.036(8) 0.05(4) Uani 1 1 d .
H43A H 0.7585 0.5992 -0.0697 0.055 Uiso 1 1 calc R
C44A C 0.822(3) 0.804(10) 0.119(7) 0.04(3) Uani 1 1 d .
C45A C 0.838(4) 0.877(12) 0.220(8) 0.06(5) Uani 1 1 d .
C46A C 0.857(4) 0.896(10) 0.181(8) 0.05(4) Uani 1 1 d .
C47A C 0.891(4) 0.889(11) 0.223(8) 0.05(4) Uani 1 1 d .
H47A H 0.9011 0.9011 0.1951 0.08 Uiso 1 1 calc R
H47B H 0.8961 0.8348 0.2401 0.08 Uiso 1 1 calc R
H47C H 0.8976 0.9277 0.2588 0.08 Uiso 1 1 calc R
C48A C 0.853(4) 0.814(13) 0.276(8) 0.07(5) Uani 1 1 d .
H48A H 0.8598 0.768 0.2598 0.099 Uiso 1 1 calc R
H48B H 0.8387 0.7968 0.2917 0.099 Uiso 1 1 calc R
H48C H 0.87 0.839 0.3124 0.099 Uiso 1 1 calc R
C49A C 0.827(5) 0.950(14) 0.245(11) 0.08(7) Uani 1 1 d .
H49A H 0.815 0.9307 0.2665 0.122 Uiso 1 1 calc R
H49B H 0.8147 0.9842 0.2079 0.122 Uiso 1 1 calc R
H49C H 0.8437 0.9809 0.276 0.122 Uiso 1 1 calc R
C50A C 0.850(4) 0.980(11) 0.146(9) 0.06(5) Uani 1 1 d .
H50A H 0.8288 0.986 0.1198 0.093 Uiso 1 1 calc R
H50B H 0.86 0.9838 0.1168 0.093 Uiso 1 1 calc R
H50C H 0.8575 1.0232 0.1783 0.093 Uiso 1 1 calc R
F1A F 0.849(3) 0.446(8) -0.204(5) 0.08(4) Uani 1 1 d .
F2A F 0.893(4) 0.390(9) -0.164(6) 0.10(5) Uani 1 1 d .
F3A F 0.888(2) 0.518(8) -0.180(5) 0.07(3) Uani 1 1 d .
F4A F 0.877(3) 0.325(6) 0.091(6) 0.08(3) Uani 1 1 d .
F5A F 0.887(3) 0.259(6) 0.021(5) 0.09(4) Uani 1 1 d .
F6A F 0.922(2) 0.327(6) 0.099(5) 0.07(3) Uani 1 1 d .
F7A F 0.798(2) 0.395(7) -0.160(5) 0.07(3) Uani 1 1 d .
F8A F 0.761(2) 0.433(9) -0.141(6) 0.09(4) Uani 1 1 d .
F9A F 0.788(3) 0.330(7) -0.089(5) 0.10(5) Uani 1 1 d .
F10A F 0.8526(19) 0.451(6) 0.166(4) 0.05(2) Uani 1 1 d .
F11A F 0.804(2) 0.443(6) 0.122(4) 0.06(2) Uani 1 1 d .
F12A F 0.826(2) 0.559(6) 0.156(4) 0.05(2) Uani 1 1 d .
O1A O 0.842(2) 0.566(6) 0.057(4) 0.03(2) Uani 1 1 d .
O2A O 0.8966(19) 0.651(5) 0.055(4) 0.030(19) Uani 1 1 d .
O3A O 0.878(2) 0.541(6) -0.076(4) 0.04(2) Uani 1 1 d .
O4A O 0.823(2) 0.515(6) -0.075(4) 0.04(2) Uani 1 1 d .
O5A O 0.883(2) 0.469(5) 0.042(4) 0.03(2) Uani 1 1 d .
O6A O 0.8470(19) 0.687(6) -0.058(4) 0.04(2) Uani 1 1 d .
O7A O 0.979(2) 0.613(6) -0.139(5) 0.05(3) Uani 1 1 d .
O8A O 0.788(3) 0.818(10) 0.171(6) 0.08(4) Uani 1 1 d .
N1A N 0.919(2) 0.621(6) 0.110(5) 0.03(2) Uani 1 1 d .
N2A N 0.959(3) 0.548(8) 0.174(5) 0.04(3) Uani 1 1 d .
N3A N 0.932(3) 0.735(8) -0.097(6) 0.04(3) Uani 1 1 d .
N4A N 0.962(3) 0.669(7) -0.134(6) 0.04(3) Uani 1 1 d .
N5A N 0.819(2) 0.691(8) -0.110(6) 0.04(3) Uani 1 1 d .
N6A N 0.770(3) 0.695(9) -0.166(6) 0.05(3) Uani 1 1 d .
N7A N 0.847(3) 0.834(8) 0.127(6) 0.04(3) Uani 1 1 d .
N8A N 0.813(3) 0.834(9) 0.167(7) 0.05(4) Uani 1 1 d .
I1A I 0.9679(2) 0.3394(5) -0.0299(5) 0.040(3) Uani 1 1 d .
I2A I 0.7351(6) 0.5580(19) 0.0313(11) 0.053(6) Uani 0.9 1 d P
I2A1 I 0.738(6) 0.570(19) 0.059(10) 0.06(6) Uani 0.1 1 d P
Co1A Co 0.8619(4) 0.5776(11) -0.0089(8) 0.030(4) Uani 1 1 d .
C1B C 0.944(4) 0.941(11) 0.672(9) 0.06(4) Uani 1 1 d .
C2B C 0.940(4) 1.018(9) 0.630(8) 0.05(4) Uani 1 1 d .
C3B C 0.966(3) 1.060(9) 0.638(8) 0.05(4) Uani 1 1 d .
H3B H 0.9848 1.0392 0.6675 0.054 Uiso 1 1 calc R
C4B C 0.966(3) 1.131(9) 0.604(7) 0.04(3) Uani 1 1 d .
C5B C 0.996(4) 1.173(10) 0.618(8) 0.05(4) Uani 1 1 d .
C6B C 0.932(4) 0.911(10) 0.442(8) 0.05(4) Uani 1 1 d .
C7B C 0.909(3) 0.965(8) 0.453(7) 0.04(3) Uani 1 1 d .
C8B C 0.882(3) 0.932(8) 0.444(7) 0.04(3) Uani 1 1 d .
H8B H 0.8784 0.8765 0.4331 0.048 Uiso 1 1 calc R
C9B C 0.859(3) 0.978(9) 0.450(7) 0.04(3) Uani 1 1 d .
C10B C 0.829(4) 0.937(10) 0.432(9) 0.05(4) Uani 1 1 d .
F1B F 1.002(2) 1.166(7) 0.568(6) 0.08(3) Uani 1 1 d .
F2B F 1.019(2) 1.142(8) 0.672(7) 0.09(4) Uani 1 1 d .
F3B F 0.995(2) 1.252(6) 0.629(5) 0.06(3) Uani 1 1 d .
F4B F 0.963(5) 0.889(13) 0.672(11) 0.07(5) Uiso 0.55 1 d P
F5B F 0.9543 0.965(15) 0.7384 0.09(6) Uiso 0.55 1 d P
F6B F 0.918(5) 0.909(14) 0.666(12) 0.08(6) Uiso 0.55 1 d P
F4B1 F 0.930(6) 0.938(16) 0.703(14) 0.07(7) Uiso 0.45 1 d P
F5B1 F 0.940(7) 0.874(18) 0.634(15) 0.08(7) Uiso 0.45 1 d P
F6B1 F 0.975(7) 0.925(19) 0.712(16) 0.09(8) Uiso 0.45 1 d P
F7B F 0.822(2) 0.938(7) 0.484(5) 0.07(3) Uani 1 1 d .
F8B F 0.828(2) 0.860(6) 0.412(6) 0.07(3) Uani 1 1 d .
F9B F 0.807(2) 0.978(7) 0.383(5) 0.07(3) Uani 1 1 d .
F10B F 0.957(2) 0.902(7) 0.498(5) 0.08(3) Uani 1 1 d .
F11B F 0.922(2) 0.836(6) 0.421(6) 0.08(3) Uani 1 1 d .
F12B F 0.939(3) 0.942(6) 0.396(6) 0.07(3) Uani 1 1 d .
O1B O 0.882(2) 1.191(6) 0.560(5) 0.04(2) Uani 1 1 d .
O2B O 0.861(2) 1.051(6) 0.468(5) 0.04(2) Uani 1 1 d .
O3B O 0.919(2) 1.037(6) 0.470(5) 0.04(2) Uani 1 1 d .
O4B O 0.943(2) 1.168(6) 0.560(5) 0.04(2) Uani 1 1 d .
O5B O 0.913(2) 1.033(6) 0.591(5) 0.04(2) Uani 1 1 d .
O6B O 0.889(2) 1.206(6) 0.441(5) 0.04(2) Uani 1 1 d .
Co1B Co 0.9004(4) 1.1165(11) 0.5138(9) 0.033(5) Uani 1 1 d .
C1N C 0.827(9) 0.20(3) 0.13(2) 0.08(11) Uiso 0.5 1 d PD
C2N C 0.802(12) 0.22(4) 0.08(3) 0.1(2) Uiso 0.5 1 d PD
C3N C 0.771(11) 0.23(4) 0.04(3) 0.11(17) Uiso 0.5 1 d PD
C4N C 0.745(10) 0.28(3) 0.01(2) 0.08(12) Uiso 0.5 1 d PD
O1H O 1 0.581(11) 0.75 0.09(7) Uani 1 2 d S
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 0 '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'
O O 0.0106 0.006 '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'
I I -0.4742 1.8119 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-7 0 1 0.127
0 0 1 0.078
1 0 -5 0.056
5 0 -6 0.071
3 0 2 0.13
5 -15 -1 0.052
-1 5 0 0.049
5 -2 -1 0.098
5 3 -1 0.095
-3 0 1 0.116
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
O5A C1A C2A 128(10) . .
O5A C1A C5A 114(10) . .
C2A C1A C5A 118(10) . .
C1A C2A C3A 120(10) . .
C1A C2A H2A 119.8 . .
C3A C2A H2A 119.8 . .
O3A C3A C2A 129(10) . .
O3A C3A C4A 114(10) . .
C2A C3A C4A 117(10) . .
F3A C4A F1A 107(10) . .
F3A C4A F2A 106(10) . .
F1A C4A F2A 109(10) . .
F3A C4A C3A 112(10) . .
F1A C4A C3A 110(10) . .
F2A C4A C3A 113(10) . .
F5A C5A F4A 107(10) . .
F5A C5A F6A 108(10) . .
F4A C5A F6A 105(10) . .
F5A C5A C1A 114(10) . .
F4A C5A C1A 112(10) . .
F6A C5A C1A 111(10) . .
O4A C6A C7A 128(10) . .
O4A C6A C10A 114(10) . .
C7A C6A C10A 118(10) . .
C6A C7A C8A 121(10) . .
C6A C7A H7A 119.4 . .
C8A C7A H7A 119.4 . .
O1A C8A C7A 128(10) . .
O1A C8A C9A 114(10) . .
C7A C8A C9A 117(10) . .
F12A C9A F10A 107(10) . .
F12A C9A F11A 107(10) . .
F10A C9A F11A 107(10) . .
F12A C9A C8A 112(10) . .
F10A C9A C8A 110(10) . .
F11A C9A C8A 114(10) . .
F7A C10A F9A 107(10) . .
F7A C10A F8A 106(10) . .
F9A C10A F8A 106(10) . .
F7A C10A C6A 114(10) . .
F9A C10A C6A 113(10) . .
F8A C10A C6A 111(10) . .
N1A C11A C16A 113(10) . .
N1A C11A C15A 107(10) . .
C16A C11A C15A 111(10) . .
N1A C11A C12A 98(10) . .
C16A C11A C12A 114(10) . .
C15A C11A C12A 112(10) . .
N2A C12A C13A 111(10) . .
N2A C12A C14A 107(10) . .
C13A C12A C14A 111(10) . .
N2A C12A C11A 101(10) . .
C13A C12A C11A 114(10) . .
C14A C12A C11A 113(10) . .
C12A C13A H13A 109.5 . .
C12A C13A H13B 109.5 . .
H13A C13A H13B 109.5 . .
C12A C13A H13C 109.5 . .
H13A C13A H13C 109.5 . .
H13B C13A H13C 109.5 . .
C12A C14A H14A 109.5 . .
C12A C14A H14B 109.5 . .
H14A C14A H14B 109.5 . .
C12A C14A H14C 109.5 . .
H14A C14A H14C 109.5 . .
H14B C14A H14C 109.5 . .
C11A C15A H15A 109.5 . .
C11A C15A H15B 109.5 . .
H15A C15A H15B 109.5 . .
C11A C15A H15C 109.5 . .
H15A C15A H15C 109.5 . .
H15B C15A H15C 109.5 . .
C11A C16A H16A 109.5 . .
C11A C16A H16B 109.5 . .
H16A C16A H16B 109.5 . .
C11A C16A H16C 109.5 . .
H16A C16A H16C 109.5 . .
H16B C16A H16C 109.5 . .
N2A C17A N1A 111(10) . .
N2A C17A C18A 124(10) . .
N1A C17A C18A 124(10) . .
C23A C18A C19A 121(10) . .
C23A C18A C17A 120(10) . .
C19A C18A C17A 119(10) . .
C20A C19A C18A 118(10) . .
C20A C19A H19A 121 . .
C18A C19A H19A 121 . .
C21A C20A C19A 122(10) . .
C21A C20A I1A 119(10) . .
C19A C20A I1A 119(10) . .
C20A C21A C22A 119(10) . .
C20A C21A H21A 120.6 . .
C22A C21A H21A 120.6 . .
C23A C22A C21A 120(10) . .
C23A C22A C24A 118(10) . .
C21A C22A C24A 122(10) . .
C22A C23A C18A 120(10) . .
C22A C23A H23A 120.1 . .
C18A C23A H23A 120.1 . .
N3A C24A N4A 112(10) . .
N3A C24A C22A 124(10) . .
N4A C24A C22A 124(10) . .
C30A C25A N3A 114(10) . .
C30A C25A C26A 127(10) . .
N3A C25A C26A 105(10) . .
C30A C25A C29A 99(10) . .
N3A C25A C29A 105(10) . .
C26A C25A C29A 105(10) . .
C28A C26A N4A 112(10) . .
C28A C26A C25A 120(10) . .
N4A C26A C25A 101(10) . .
C28A C26A C27A 113(10) . .
N4A C26A C27A 104(10) . .
C25A C26A C27A 104(10) . .
N5A C31A C33A 106(10) . .
N5A C31A C32A 111(10) . .
C33A C31A C32A 111(10) . .
N5A C31A C34A 99(10) . .
C33A C31A C34A 114(10) . .
C32A C31A C34A 115(10) . .
C31A C32A H32A 109.5 . .
C31A C32A H32B 109.5 . .
H32A C32A H32B 109.5 . .
C31A C32A H32C 109.5 . .
H32A C32A H32C 109.5 . .
H32B C32A H32C 109.5 . .
C31A C33A H33A 109.5 . .
C31A C33A H33B 109.5 . .
H33A C33A H33B 109.5 . .
C31A C33A H33C 109.5 . .
H33A C33A H33C 109.5 . .
H33B C33A H33C 109.5 . .
N6A C34A C35A 109(10) . .
N6A C34A C36A 109(10) . .
C35A C34A C36A 109(10) . .
N6A C34A C31A 100(10) . .
C35A C34A C31A 114(10) . .
C36A C34A C31A 115(10) . .
C34A C35A H35A 109.5 . .
C34A C35A H35B 109.5 . .
H35A C35A H35B 109.5 . .
C34A C35A H35C 109.5 . .
H35A C35A H35C 109.5 . .
H35B C35A H35C 109.5 . .
C34A C36A H36A 109.5 . .
C34A C36A H36B 109.5 . .
H36A C36A H36B 109.5 . .
C34A C36A H36C 109.5 . .
H36A C36A H36C 109.5 . .
H36B C36A H36C 109.5 . .
N5A C37A N6A 112(10) . .
N5A C37A C38A 125(10) . .
N6A C37A C38A 123(10) . .
C39A C38A C43A 121(10) . .
C39A C38A C37A 120(10) . .
C43A C38A C37A 120(10) . .
C40A C39A C38A 120(10) . .
C40A C39A H39A 120.1 . .
C38A C39A H39A 120.1 . .
C39A C40A C41A 119(10) . .
C39A C40A C44A 117(10) . .
C41A C40A C44A 123(10) . .
C42A C41A C40A 120(10) . .
C42A C41A H41A 120.2 . .
C40A C41A H41A 120.2 . .
C43A C42A C41A 122(10) . .
C43A C42A I2A 118(10) . .
C41A C42A I2A 120(10) . .
C43A C42A I2A1 134(10) . .
C41A C42A I2A1 104(10) . .
I2A C42A I2A1 16(6) . .
C42A C43A C38A 118(10) . .
C42A C43A H43A 120.9 . .
C38A C43A H43A 120.9 . .
N7A C44A N8A 111(10) . .
N7A C44A C40A 126(10) . .
N8A C44A C40A 123(10) . .
N8A C45A C49A 110(10) . .
N8A C45A C48A 106(10) . .
C49A C45A C48A 110(10) . .
N8A C45A C46A 99(10) . .
C49A C45A C46A 117(10) . .
C48A C45A C46A 114(10) . .
N7A C46A C47A 110(10) . .
N7A C46A C50A 106(10) . .
C47A C46A C50A 108(10) . .
N7A C46A C45A 104(10) . .
C47A C46A C45A 114(10) . .
C50A C46A C45A 114(10) . .
C46A C47A H47A 109.5 . .
C46A C47A H47B 109.5 . .
H47A C47A H47B 109.5 . .
C46A C47A H47C 109.5 . .
H47A C47A H47C 109.5 . .
H47B C47A H47C 109.5 . .
C45A C48A H48A 109.5 . .
C45A C48A H48B 109.5 . .
H48A C48A H48B 109.5 . .
C45A C48A H48C 109.5 . .
H48A C48A H48C 109.5 . .
H48B C48A H48C 109.5 . .
C45A C49A H49A 109.5 . .
C45A C49A H49B 109.5 . .
H49A C49A H49B 109.5 . .
C45A C49A H49C 109.5 . .
H49A C49A H49C 109.5 . .
H49B C49A H49C 109.5 . .
C46A C50A H50A 109.5 . .
C46A C50A H50B 109.5 . .
H50A C50A H50B 109.5 . .
C46A C50A H50C 109.5 . .
H50A C50A H50C 109.5 . .
H50B C50A H50C 109.5 . .
C8A O1A Co1A 123(8) . .
N1A O2A Co1A 121(7) . .
C3A O3A Co1A 123(9) . .
C6A O4A Co1A 123(8) . .
C1A O5A Co1A 123(8) . .
N5A O6A Co1A 120(8) . .
C17A N1A O2A 125(10) . .
C17A N1A C11A 111(10) . .
O2A N1A C11A 124(10) . .
C17A N2A C12A 108(10) . .
C24A N3A C25A 110(10) . .
O7A N4A C24A 127(10) . .
O7A N4A C26A 124(10) . .
C24A N4A C26A 110(10) . .
C37A N5A O6A 125(10) . .
C37A N5A C31A 110(10) . .
O6A N5A C31A 124(10) . .
C37A N6A C34A 109(10) . .
C44A N7A C46A 110(10) . .
O8A N8A C44A 127(10) . .
O8A N8A C45A 123(10) . .
C44A N8A C45A 110(10) . .
I2A1 I2A C42A 93(10) . .
I2A I2A1 C42A 72(10) . .
O6A Co1A O2A 82(3) . .
O6A Co1A O3A 92(4) . .
O2A Co1A O3A 102(4) . .
O6A Co1A O1A 106(4) . .
O2A Co1A O1A 94(3) . .
O3A Co1A O1A 158(4) . .
O6A Co1A O4A 93(4) . .
O2A Co1A O4A 173(4) . .
O3A Co1A O4A 83(4) . .
O1A Co1A O4A 84(4) . .
O6A Co1A O5A 172(4) . .
O2A Co1A O5A 93(3) . .
O3A Co1A O5A 83(4) . .
O1A Co1A O5A 80(3) . .
O4A Co1A O5A 93(4) . .
F4B1 C1B F4B 127(10) . .
F4B1 C1B F6B 42(10) . .
F4B C1B F6B 114(10) . .
F4B1 C1B F5B1 112(10) . .
F4B C1B F5B1 50(10) . .
F6B C1B F5B1 75(10) . .
F4B1 C1B F6B1 111(10) . .
F4B C1B F6B1 45(10) . .
F6B C1B F6B1 135(10) . .
F5B1 C1B F6B1 95(10) . .
F4B1 C1B F5B 54(10) . .
F4B C1B F5B 106(10) . .
F6B C1B F5B 95(10) . .
F5B1 C1B F5B 142(10) . .
F6B1 C1B F5B 66(10) . .
F4B1 C1B C2B 116(10) . .
F4B C1B C2B 116(10) . .
F6B C1B C2B 114(10) . .
F5B1 C1B C2B 110(10) . .
F6B1 C1B C2B 111(10) . .
F5B C1B C2B 108(10) . .
O5B C2B C3B 129(10) . .
O5B C2B C1B 113(10) . .
C3B C2B C1B 118(10) . .
C4B C3B C2B 123(10) . .
C4B C3B H3B 118.3 . .
C2B C3B H3B 118.3 . .
O4B C4B C3B 129(10) . .
O4B C4B C5B 113(10) . .
C3B C4B C5B 118(10) . .
F3B C5B F1B 106(10) . .
F3B C5B F2B 107(10) . .
F1B C5B F2B 106(10) . .
F3B C5B C4B 112(10) . .
F1B C5B C4B 111(10) . .
F2B C5B C4B 113(10) . .
F10B C6B F11B 107(10) . .
F10B C6B F12B 108(10) . .
F11B C6B F12B 106(10) . .
F10B C6B C7B 111(10) . .
F11B C6B C7B 114(10) . .
F12B C6B C7B 111(10) . .
O3B C7B C8B 128(10) . .
O3B C7B C6B 113(10) . .
C8B C7B C6B 118(10) . .
C7B C8B C9B 122(10) . .
C7B C8B H8B 118.8 . .
C9B C8B H8B 118.8 . .
O2B C9B C8B 128(10) . .
O2B C9B C10B 114(10) . .
C8B C9B C10B 118(10) . .
F8B C10B F7B 108(10) . .
F8B C10B F9B 107(10) . .
F7B C10B F9B 106(10) . .
F8B C10B C9B 114(10) . .
F7B C10B C9B 111(10) . .
F9B C10B C9B 111(10) . .
F6B1 F4B F5B1 144(10) . .
F6B1 F4B C1B 75(10) . .
F5B1 F4B C1B 70(10) . .
F4B1 F5B C1B 54(10) . .
F4B1 F5B F6B1 104(10) . .
C1B F5B F6B1 57(10) . .
F4B1 F6B C1B 61(10) . .
F4B1 F6B F5B1 108(10) . .
C1B F6B F5B1 52(10) . .
F6B F4B1 F5B 147(10) . .
F6B F4B1 C1B 78(10) . .
F5B F4B1 C1B 71(10) . .
F4B F5B1 C1B 60(10) . .
F4B F5B1 F6B 103(10) . .
C1B F5B1 F6B 52(10) . .
F4B F6B1 C1B 60(10) . .
F4B F6B1 F5B 112(10) . .
C1B F6B1 F5B 57(10) . .
C9B O2B Co1B 123(9) . .
C7B O3B Co1B 123(9) . .
C4B O4B Co1B 123(9) . .
C2B O5B Co1B 123(9) . .
O1B Co1B O3B 177(4) . .
O1B Co1B O2B 92(4) . .
O3B Co1B O2B 88(4) . .
O1B Co1B O5B 91(4) . .
O3B Co1B O5B 87(4) . .
O2B Co1B O5B 87(4) . .
O1B Co1B O6B 87(4) . .
O3B Co1B O6B 95(4) . .
O2B Co1B O6B 96(4) . .
O5B Co1B O6B 176(4) . .
O1B Co1B O4B 95(4) . .
O3B Co1B O4B 86(4) . .
O2B Co1B O4B 172(4) . .
O5B Co1B O4B 89(4) . .
O6B Co1B O4B 88(4) . .
C1N C2N C3N 160(10) . .
C4N C3N C2N 137(10) 7_655 .
C4N C3N C4N 59(10) 7_655 .
C2N C3N C4N 148(10) . .
C3N C4N C4N 76(10) 7_655 7_655
C3N C4N C3N 121(10) 7_655 .
C4N C4N C3N 45(10) 7_655 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1A O5A 1.26(16) .
C1A C2A 1.39(19) .
C1A C5A 1.5(2) .
C2A C3A 1.4(2) .
C2A H2A 0.93 .
C3A O3A 1.25(17) .
C3A C4A 1.5(2) .
C4A F3A 1.3(2) .
C4A F1A 1.3(2) .
C4A F2A 1.3(2) .
C5A F5A 1.31(17) .
C5A F4A 1.33(18) .
C5A F6A 1.33(19) .
C6A O4A 1.26(17) .
C6A C7A 1.4(2) .
C6A C10A 1.5(2) .
C7A C8A 1.4(2) .
C7A H7A 0.93 .
C8A O1A 1.25(16) .
C8A C9A 1.54(19) .
C9A F12A 1.34(18) .
C9A F10A 1.34(17) .
C9A F11A 1.34(16) .
C10A F7A 1.31(19) .
C10A F9A 1.33(19) .
C10A F8A 1.3(2) .
C11A N1A 1.49(16) .
C11A C16A 1.51(18) .
C11A C15A 1.53(18) .
C11A C12A 1.56(19) .
C12A N2A 1.51(16) .
C12A C13A 1.52(18) .
C12A C14A 1.52(19) .
C13A H13A 0.96 .
C13A H13B 0.96 .
C13A H13C 0.96 .
C14A H14A 0.96 .
C14A H14B 0.96 .
C14A H14C 0.96 .
C15A H15A 0.96 .
C15A H15B 0.96 .
C15A H15C 0.96 .
C16A H16A 0.96 .
C16A H16B 0.96 .
C16A H16C 0.96 .
C17A N2A 1.33(17) .
C17A N1A 1.34(17) .
C17A C18A 1.47(17) .
C18A C23A 1.39(18) .
C18A C19A 1.39(18) .
C19A C20A 1.38(18) .
C19A H19A 0.93 .
C20A C21A 1.38(19) .
C20A I1A 2.11(13) .
C21A C22A 1.39(19) .
C21A H21A 0.93 .
C22A C23A 1.39(18) .
C22A C24A 1.49(18) .
C23A H23A 0.93 .
C24A N3A 1.29(18) .
C24A N4A 1.40(17) .
C25A C30A 1.4(3) .
C25A N3A 1.5(2) .
C25A C26A 1.5(2) .
C25A C29A 1.7(3) .
C26A C28A 1.5(3) .
C26A N4A 1.49(18) .
C26A C27A 1.6(3) .
C31A N5A 1.50(18) .
C31A C33A 1.5(2) .
C31A C32A 1.5(2) .
C31A C34A 1.6(2) .
C32A H32A 0.96 .
C32A H32B 0.96 .
C32A H32C 0.96 .
C33A H33A 0.96 .
C33A H33B 0.96 .
C33A H33C 0.96 .
C34A N6A 1.5(2) .
C34A C35A 1.5(2) .
C34A C36A 1.5(2) .
C35A H35A 0.96 .
C35A H35B 0.96 .
C35A H35C 0.96 .
C36A H36A 0.96 .
C36A H36B 0.96 .
C36A H36C 0.96 .
C37A N5A 1.30(18) .
C37A N6A 1.35(18) .
C37A C38A 1.5(2) .
C38A C39A 1.4(2) .
C38A C43A 1.4(2) .
C39A C40A 1.4(2) .
C39A H39A 0.93 .
C40A C41A 1.4(2) .
C40A C44A 1.5(2) .
C41A C42A 1.4(2) .
C41A H41A 0.93 .
C42A C43A 1.4(2) .
C42A I2A 2.10(16) .
C42A I2A1 2.2(3) .
C43A H43A 0.93 .
C44A N7A 1.27(19) .
C44A N8A 1.40(18) .
C45A N8A 1.5(2) .
C45A C49A 1.5(2) .
C45A C48A 1.5(3) .
C45A C46A 1.5(2) .
C46A N7A 1.49(19) .
C46A C47A 1.5(2) .
C46A C50A 1.5(2) .
C47A H47A 0.96 .
C47A H47B 0.96 .
C47A H47C 0.96 .
C48A H48A 0.96 .
C48A H48B 0.96 .
C48A H48C 0.96 .
C49A H49A 0.96 .
C49A H49B 0.96 .
C49A H49C 0.96 .
C50A H50A 0.96 .
C50A H50B 0.96 .
C50A H50C 0.96 .
O1A Co1A 2.09(9) .
O2A N1A 1.34(13) .
O2A Co1A 2.07(9) .
O3A Co1A 2.07(9) .
O4A Co1A 2.11(9) .
O5A Co1A 2.12(9) .
O6A N5A 1.36(14) .
O6A Co1A 2.05(9) .
O7A N4A 1.27(14) .
O8A N8A 1.28(17) .
I2A I2A1 0.60(19) .
C1B F4B1 1.2(3) .
C1B F4B 1.2(3) .
C1B F6B 1.3(3) .
C1B F5B1 1.3(3) .
C1B F6B1 1.4(4) .
C1B F5B 1.4(2) .
C1B C2B 1.5(2) .
C2B O5B 1.27(18) .
C2B C3B 1.4(2) .
C3B C4B 1.4(2) .
C3B H3B 0.93 .
C4B O4B 1.26(17) .
C4B C5B 1.5(2) .
C5B F3B 1.31(18) .
C5B F1B 1.32(19) .
C5B F2B 1.3(2) .
C6B F10B 1.32(18) .
C6B F11B 1.33(18) .
C6B F12B 1.33(19) .
C6B C7B 1.5(2) .
C7B O3B 1.25(16) .
C7B C8B 1.4(2) .
C8B C9B 1.4(2) .
C8B H8B 0.93 .
C9B O2B 1.26(16) .
C9B C10B 1.5(2) .
C10B F8B 1.33(18) .
C10B F7B 1.34(18) .
C10B F9B 1.3(2) .
F4B F6B1 1.0(3) .
F4B F5B1 1.1(3) .
F5B F4B1 1.2(3) .
F5B F6B1 1.5(3) .
F6B F4B1 0.9(3) .
F6B F5B1 1.6(3) .
O1B Co1B 2.04(9) .
O2B Co1B 2.07(10) .
O3B Co1B 2.06(9) .
O4B Co1B 2.08(10) .
O5B Co1B 2.07(10) .
O6B Co1B 2.07(9) .
C1N C2N 1.3(5) .
C2N C3N 1.4(5) .
C3N C4N 1.1(6) 7_655
C3N C4N 1.5(5) .
C4N C3N 1.1(6) 7_655
C4N C4N 1.3(9) 7_655
