#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:32:07 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180043 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/37/7033754.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_7033754
loop_
_publ_author_name
'Belov, Alexander S.'
'Zelinskii, Genrikh E.'
'Varzatskii, Oleg A.'
'Belaya, Irina G.'
'Vologzhanina, Anna V.'
'Dolganov, Alexander V.'
'Novikov, Valentin V.'
'Voloshin, Yan Z.'
_publ_section_title
;
 Molecular design of cage iron(ii) and cobalt(ii,iii) complexes with a
 second fluorine-enriched superhydrophobic shell.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3773
_journal_page_last               3784
_journal_paper_doi               10.1039/c4dt03628j
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'B2 C60 Co F53 N6 O6 S6'
_chemical_formula_sum            'C60 B2 Co F53 N6 O6 S6'
_chemical_formula_weight         2180.57
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             2014-12-21
_audit_creation_method
;
Olex2 1.2
(compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4959)
;
_audit_update_record
;
2014-12-21 deposited with the CCDC.
2015-01-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 119.062(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   34.529(4)
_cell_length_b                   8.1068(11)
_cell_length_c                   28.045(4)
_cell_measurement_reflns_used    3148
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.02
_cell_measurement_theta_min      2.60
_cell_volume                     6861.9(16)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            24922
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.602
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.638
_exptl_absorpt_correction_T_max  0.867
_exptl_absorpt_correction_T_min  0.823
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1998)'
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    2.111
_exptl_crystal_description       prism
_exptl_crystal_F_000             4240
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.933
_refine_diff_density_min         -1.584
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     601
_refine_ls_number_reflns         6669
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0481
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0593P)²+46.4465P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1203
_refine_ls_wR_factor_ref         0.1295
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5534
_reflns_number_total             6669
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4dt03628j2.cif
_cod_data_source_block           gz20
_cod_depositor_comments
'Adding full bibliography for 7033751--7033755.cif.'
_cod_original_cell_volume        6861.8(15)
_cod_database_code               7033754
#BEGIN Tags that were not found in dictionaries:
_shelxl_version_number           2014-3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.867
_shelx_estimated_absorpt_t_min   0.794
_olex2_refinement_description
;
1. Restrained angles
 C17-C20-F12A
 fixed at 110 with sigma of 0.02
 C17-C20-C16B
 fixed at 110 with sigma of 0.02
 C17-C20-C16B
 fixed at 110 with sigma of 0.02
 C16B-C20-C17
 fixed at 110 with sigma of 0.02
 C16B-C20-C17
 fixed at 110 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
Uanis(F11A) \\sim Ueq, Uanis(F11B) \\sim Ueq: with sigma of 0.007 and sigma for
terminal atoms of 0.007
Uiso(C16A) = Uiso(C16B)
Uanis(F10A) = Uanis(F11B) = Uanis(F12A)
Uanis(F12B) = Uanis(F10B) = Uanis(F11B)
3. Same fragment restrains
{C8, F3, F4, F5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C16A, F10A, F11A, F12A}
{C24, F17, F18, F19} sigma for 1-2: 0.02, 1-3: 0.04
as
{C16B, F10B, F11B, F12B}
4. Others
 Fixed Sof: C16A(0.5) F10A(0.5) F11A(0.5) F12A(0.5) C16B(0.5) F11B(0.5)
 F12B(0.5)
;
_olex2_submission_special_instructions 'No special instructions were received'
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.5000 0.34540(7) 0.2500 0.01004(15) Uani 1 2 d S T P . .
S1 S 0.53711(3) -0.19692(11) 0.23238(4) 0.0244(2) Uani 1 1 d . . . . .
S2 S 0.63714(3) 0.54337(11) 0.34807(3) 0.01575(18) Uani 1 1 d . . . . .
S3 S 0.41679(3) 0.52971(11) 0.07938(3) 0.01543(18) Uani 1 1 d . . . . .
F1 F 0.47406(7) -0.1572(3) 0.11218(10) 0.0340(6) Uani 1 1 d . . . . .
F2 F 0.49318(9) -0.1462(3) 0.03106(10) 0.0403(6) Uani 1 1 d . . . . .
F6 F 0.64561(8) -0.1869(4) 0.16016(11) 0.0419(7) Uani 1 1 d . . . . .
F7 F 0.62555(8) -0.1975(3) 0.24019(9) 0.0352(6) Uani 1 1 d . . . . .
F8 F 0.62938(7) 0.1614(3) 0.34907(9) 0.0231(5) Uani 1 1 d . . . . .
F9 F 0.68427(8) -0.0546(3) 0.34382(10) 0.0313(5) Uani 1 1 d . . . . .
F13 F 0.76167(8) 0.3806(4) 0.31418(12) 0.0443(7) Uani 1 1 d . . . . .
F14 F 0.70674(8) 0.5974(3) 0.32068(11) 0.0334(6) Uani 1 1 d . . . . .
F15 F 0.43209(6) 0.1611(3) 0.09589(8) 0.0226(5) Uani 1 1 d . . . . .
F16 F 0.37269(7) -0.0798(3) 0.05034(9) 0.0290(5) Uani 1 1 d . . . . .
F20 F 0.26087(6) 0.3211(3) -0.04355(8) 0.0244(5) Uani 1 1 d . . . . .
F21 F 0.32018(7) 0.5583(3) 0.00244(8) 0.0218(4) Uani 1 1 d . . . . .
F22 F 0.51794(7) 0.4592(3) 0.06947(8) 0.0226(5) Uani 1 1 d . . . . .
F23 F 0.56369(8) 0.4358(3) 0.01673(8) 0.0287(5) Uani 1 1 d . . . . .
F24 F 0.64487(8) 0.2977(3) 0.06386(9) 0.0320(5) Uani 1 1 d . . . . .
F25 F 0.68034(7) 0.1718(3) 0.16754(10) 0.0329(6) Uani 1 1 d . . . . .
F26 F 0.63348(7) 0.1801(3) 0.22024(8) 0.0242(5) Uani 1 1 d . . . . .
O1 O 0.53722(7) 0.1501(3) 0.18806(9) 0.0139(5) Uani 1 1 d . . . . .
O2 O 0.57803(7) 0.3961(3) 0.23874(9) 0.0133(5) Uani 1 1 d . . . . .
O3 O 0.50762(7) 0.4303(3) 0.15408(9) 0.0140(5) Uani 1 1 d . . . . .
N1 N 0.51314(9) 0.1346(3) 0.21510(11) 0.0127(5) Uani 1 1 d . . . . .
N2 N 0.55988(9) 0.3978(3) 0.27234(11) 0.0119(5) Uani 1 1 d . . . . .
N3 N 0.48222(9) 0.4354(3) 0.17883(11) 0.0120(5) Uani 1 1 d . . . . .
C1 C 0.51186(11) -0.0092(4) 0.23379(13) 0.0141(7) Uani 1 1 d . . . . .
C2 C 0.54921(12) -0.1781(4) 0.17813(15) 0.0191(7) Uani 1 1 d . . . . .
C3 C 0.51650(12) -0.1659(4) 0.12413(16) 0.0231(8) Uani 1 1 d . . . . .
C4 C 0.52673(13) -0.1608(5) 0.08223(15) 0.0255(8) Uani 1 1 d . . . . .
C5 C 0.57030(14) -0.1713(5) 0.09298(16) 0.0259(8) Uani 1 1 d . . . . .
C6 C 0.60283(13) -0.1827(5) 0.14707(16) 0.0264(8) Uani 1 1 d . . . . .
C7 C 0.59267(12) -0.1873(5) 0.18903(15) 0.0222(8) Uani 1 1 d . . . . .
C8 C 0.58336(16) -0.1671(5) 0.04848(18) 0.0360(10) Uani 1 1 d D . . . .
F3 F 0.54984(10) -0.2010(4) -0.00064(10) 0.0475(7) Uani 1 1 d D . . . .
F4 F 0.61547(10) -0.2758(3) 0.05845(11) 0.0441(7) Uani 1 1 d D . . . .
F5 F 0.59841(13) -0.0178(3) 0.04491(13) 0.0592(9) Uani 1 1 d D . . . .
C9 C 0.58373(10) 0.4611(4) 0.32099(13) 0.0126(6) Uani 1 1 d . . . . .
C10 C 0.66636(11) 0.3865(4) 0.33471(13) 0.0164(7) Uani 1 1 d . . . . .
C11 C 0.66184(11) 0.2187(5) 0.34010(14) 0.0179(7) Uani 1 1 d . . . . .
C12 C 0.69028(12) 0.1049(5) 0.33675(14) 0.0213(8) Uani 1 1 d . . . . .
C13 C 0.72448(12) 0.1542(5) 0.32743(16) 0.0270(9) Uani 1 1 d . . . . .
C14 C 0.72892(12) 0.3232(5) 0.32190(16) 0.0269(9) Uani 1 1 d . . . . .
C15 C 0.70025(12) 0.4360(5) 0.32500(15) 0.0232(8) Uani 1 1 d . . . . .
C17 C 0.44045(11) 0.4723(4) 0.14842(13) 0.0130(6) Uani 1 1 d . . . . .
C18 C 0.37772(11) 0.3671(4) 0.05076(13) 0.0157(7) Uani 1 1 d . . . . .
C19 C 0.38998(11) 0.2018(5) 0.06136(13) 0.0176(7) Uani 1 1 d . . . . .
C20 C 0.35922(12) 0.0768(5) 0.03802(14) 0.0206(7) Uani 1 1 d . . . . .
C21 C 0.31464(11) 0.1116(5) 0.00246(14) 0.0193(7) Uani 1 1 d . . . . .
C22 C 0.30296(11) 0.2771(5) -0.00916(14) 0.0181(7) Uani 1 1 d . . . . .
C23 C 0.33362(11) 0.4020(4) 0.01451(13) 0.0169(7) Uani 1 1 d . . . . .
C24 C 0.28265(12) -0.0324(5) -0.02003(16) 0.0267(8) Uani 1 1 d D . . . .
F17 F 0.28555(8) -0.1274(3) 0.02071(10) 0.0364(6) Uani 1 1 d D . . . .
F18 F 0.29087(8) -0.1261(3) -0.05283(11) 0.0424(7) Uani 1 1 d D . . . .
F19 F 0.24049(7) 0.0173(3) -0.04863(9) 0.0281(5) Uani 1 1 d D . . . .
C25 C 0.57410(11) 0.3243(4) 0.14870(13) 0.0130(6) Uani 1 1 d . . . . .
C26 C 0.55793(11) 0.3869(4) 0.09607(14) 0.0162(7) Uani 1 1 d . . . . .
C27 C 0.58133(12) 0.3772(5) 0.06784(14) 0.0202(7) Uani 1 1 d . . . . .
C28 C 0.62268(12) 0.3068(5) 0.09170(15) 0.0219(8) Uani 1 1 d . . . . .
C29 C 0.64040(11) 0.2438(5) 0.14387(15) 0.0204(7) Uani 1 1 d . . . . .
C30 C 0.61570(11) 0.2513(4) 0.17052(13) 0.0168(7) Uani 1 1 d . . . . .
B1 B 0.54783(12) 0.3254(5) 0.18297(14) 0.0118(7) Uani 1 1 d . . . . .
C16A C 0.7596(3) 0.0502(13) 0.3270(4) 0.0329(14) Uiso 0.5 1 d D . . A 1
F10A F 0.7634(4) 0.1097(13) 0.2825(5) 0.1021(14) Uani 0.5 1 d D . . A 1
F11A F 0.79809(17) 0.0633(8) 0.3711(2) 0.0541(16) Uani 0.5 1 d D U . A 1
F12A F 0.7437(3) -0.1072(12) 0.3108(5) 0.1021(14) Uani 0.5 1 d D . . A 1
C16B C 0.7519(3) 0.0161(13) 0.3234(4) 0.0329(14) Uiso 0.5 1 d D . . A 2
F10B F 0.77841(17) 0.0647(6) 0.3028(3) 0.1021(14) Uani 1 1 d D . . A 2
F11B F 0.7671(3) -0.0873(11) 0.3633(5) 0.1021(14) Uani 0.5 1 d D U . A 2
F12B F 0.7278(3) -0.0918(12) 0.2831(5) 0.1021(14) Uani 0.5 1 d D . . A 2
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'
B B 0.0013 0.0007 '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'
S S 0.1246 0.1234 '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
N1 Co1 N1 72.94(14) 2_655 .
N2 Co1 N1 118.09(11) . 2_655
N2 Co1 N1 83.68(11) . .
N2 Co1 N1 118.10(11) 2_655 .
N2 Co1 N1 83.68(11) 2_655 2_655
N2 Co1 N2 154.07(17) . 2_655
N2 Co1 N3 90.29(11) . .
N2 Co1 N3 79.92(11) . 2_655
N2 Co1 N3 90.29(11) 2_655 2_655
N2 Co1 N3 79.91(11) 2_655 .
N3 Co1 N1 138.65(11) . 2_655
N3 Co1 N1 81.89(11) . .
N3 Co1 N1 81.89(11) 2_655 2_655
N3 Co1 N1 138.66(11) 2_655 .
N3 Co1 N3 135.44(16) 2_655 .
C1 S1 C2 105.69(16) . .
C9 S2 C10 102.87(16) . .
C17 S3 C18 98.39(15) . .
N1 O1 B1 112.4(2) . .
N2 O2 B1 113.7(2) . .
N3 O3 B1 113.7(2) . .
O1 N1 Co1 120.12(19) . .
C1 N1 Co1 118.9(2) . .
C1 N1 O1 117.1(3) . .
O2 N2 Co1 124.33(19) . .
C9 N2 Co1 117.8(2) . .
C9 N2 O2 117.2(3) . .
O3 N3 Co1 124.0(2) . .
C17 N3 Co1 117.4(2) . .
C17 N3 O3 117.1(3) . .
N1 C1 S1 131.1(2) . .
N1 C1 C1 112.68(19) . 2_655
C1 C1 S1 115.96(13) 2_655 .
C3 C2 S1 122.6(3) . .
C7 C2 S1 119.4(3) . .
C7 C2 C3 117.9(3) . .
F1 C3 C2 119.4(3) . .
F1 C3 C4 119.1(3) . .
C4 C3 C2 121.5(3) . .
F2 C4 C3 117.9(4) . .
F2 C4 C5 121.3(4) . .
C3 C4 C5 120.8(4) . .
C4 C5 C8 122.9(4) . .
C6 C5 C4 117.4(3) . .
C6 C5 C8 119.7(4) . .
F6 C6 C5 120.1(3) . .
F6 C6 C7 117.9(4) . .
C7 C6 C5 121.9(4) . .
F7 C7 C2 120.6(3) . .
F7 C7 C6 118.9(3) . .
C2 C7 C6 120.5(4) . .
F3 C8 C5 113.0(4) . .
F3 C8 F4 107.3(3) . .
F3 C8 F5 106.5(4) . .
F4 C8 C5 111.1(4) . .
F4 C8 F5 107.4(4) . .
F5 C8 C5 111.2(3) . .
N2 C9 S2 126.8(2) . .
N2 C9 C17 112.7(3) . 2_655
C17 C9 S2 120.2(2) 2_655 .
C11 C10 S2 125.1(3) . .
C15 C10 S2 117.1(3) . .
C15 C10 C11 117.2(3) . .
F8 C11 C10 120.5(3) . .
F8 C11 C12 117.8(3) . .
C12 C11 C10 121.7(3) . .
F9 C12 C11 117.9(3) . .
F9 C12 C13 120.9(3) . .
C11 C12 C13 121.2(4) . .
C12 C13 C14 117.0(3) . .
C12 C13 C16A 127.8(5) . .
C12 C13 C16B 115.1(5) . .
C14 C13 C16A 115.1(5) . .
C14 C13 C16B 127.9(5) . .
F13 C14 C13 120.5(4) . .
F13 C14 C15 118.0(4) . .
C15 C14 C13 121.5(3) . .
F14 C15 C10 119.7(3) . .
F14 C15 C14 118.9(3) . .
C14 C15 C10 121.4(4) . .
N3 C17 S3 123.7(2) . .
N3 C17 C9 111.5(3) . 2_655
C9 C17 S3 124.7(2) 2_655 .
C19 C18 S3 122.2(3) . .
C23 C18 S3 120.2(3) . .
C23 C18 C19 117.6(3) . .
F15 C19 C18 120.1(3) . .
F15 C19 C20 118.4(3) . .
C20 C19 C18 121.4(3) . .
F16 C20 C19 118.9(3) . .
F16 C20 C21 120.0(3) . .
C19 C20 C21 121.1(3) . .
C20 C21 C24 117.9(3) . .
C22 C21 C20 117.1(3) . .
C22 C21 C24 125.0(3) . .
F20 C22 C21 120.9(3) . .
F20 C22 C23 117.3(3) . .
C23 C22 C21 121.8(3) . .
F21 C23 C18 120.1(3) . .
F21 C23 C22 118.9(3) . .
C22 C23 C18 121.0(3) . .
F17 C24 C21 110.5(3) . .
F18 C24 C21 111.8(3) . .
F18 C24 F17 108.1(3) . .
F18 C24 F19 107.1(3) . .
F19 C24 C21 112.2(3) . .
F19 C24 F17 107.0(3) . .
C26 C25 B1 125.2(3) . .
C30 C25 C26 114.7(3) . .
C30 C25 B1 120.0(3) . .
F22 C26 C25 121.4(3) . .
F22 C26 C27 115.9(3) . .
C27 C26 C25 122.7(3) . .
F23 C27 C26 120.2(3) . .
F23 C27 C28 119.5(3) . .
C28 C27 C26 120.3(3) . .
F24 C28 C27 119.6(3) . .
F24 C28 C29 121.0(3) . .
C27 C28 C29 119.4(3) . .
F25 C29 C28 120.4(3) . .
F25 C29 C30 120.6(3) . .
C28 C29 C30 119.0(3) . .
F26 C30 C25 119.4(3) . .
F26 C30 C29 116.7(3) . .
C29 C30 C25 123.9(3) . .
O1 B1 O2 109.9(3) . .
O1 B1 C25 106.7(3) . .
O2 B1 C25 108.4(3) . .
O3 B1 O1 112.9(3) . .
O3 B1 O2 109.9(3) . .
O3 B1 C25 109.0(3) . .
F10A C16A C13 104.1(8) . .
F11A C16A C13 114.0(8) . .
F11A C16A F10A 108.7(9) . .
F11A C16A F12A 116.5(10) . .
F12A C16A C13 109.5(8) . .
F12A C16A F10A 102.7(10) . .
F10B C16B C13 113.3(7) . .
F11B C16B C13 115.2(8) . .
F11B C16B F10B 118.9(9) . .
F11B C16B F12B 97.5(10) . .
F12B C16B C13 113.0(8) . .
F12B C16B F10B 95.7(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N1 2.125(3) .
Co1 N1 2.125(3) 2_655
Co1 N2 1.894(3) .
Co1 N2 1.895(3) 2_655
Co1 N3 1.924(3) .
Co1 N3 1.924(3) 2_655
S1 C1 1.764(3) .
S1 C2 1.769(4) .
S2 C9 1.750(3) .
S2 C10 1.773(3) .
S3 C17 1.759(3) .
S3 C18 1.775(4) .
F1 C3 1.337(4) .
F2 C4 1.342(4) .
F6 C6 1.338(4) .
F7 C7 1.331(4) .
F8 C11 1.345(4) .
F9 C12 1.340(4) .
F13 C14 1.334(4) .
F14 C15 1.342(5) .
F15 C19 1.339(4) .
F16 C20 1.338(4) .
F20 C22 1.345(4) .
F21 C23 1.336(4) .
F22 C26 1.344(4) .
F23 C27 1.343(4) .
F24 C28 1.335(4) .
F25 C29 1.339(4) .
F26 C30 1.350(4) .
O1 N1 1.377(3) .
O1 B1 1.492(4) .
O2 N2 1.362(3) .
O2 B1 1.509(4) .
O3 N3 1.358(3) .
O3 B1 1.488(4) .
N1 C1 1.288(4) .
N2 C9 1.308(4) .
N3 C17 1.305(4) .
C1 C1 1.491(6) 2_655
C2 C3 1.384(5) .
C2 C7 1.380(5) .
C3 C4 1.382(6) .
C4 C5 1.386(6) .
C5 C6 1.384(6) .
C5 C8 1.519(5) .
C6 C7 1.382(5) .
C8 F3 1.328(5) .
C8 F4 1.335(5) .
C8 F5 1.340(5) .
C9 C17 1.462(4) 2_655
C10 C11 1.386(5) .
C10 C15 1.384(5) .
C11 C12 1.383(5) .
C12 C13 1.386(5) .
C13 C14 1.396(6) .
C13 C16A 1.481(12) .
C13 C16B 1.504(12) .
C14 C15 1.381(5) .
C17 C9 1.462(4) 2_655
C18 C19 1.393(5) .
C18 C23 1.389(5) .
C19 C20 1.382(5) .
C20 C21 1.397(5) .
C21 C22 1.393(5) .
C21 C24 1.518(5) .
C22 C23 1.380(5) .
C24 F17 1.340(5) .
C24 F18 1.326(4) .
C24 F19 1.338(4) .
C25 C26 1.396(5) .
C25 C30 1.391(5) .
C25 B1 1.610(5) .
C26 C27 1.381(5) .
C27 C28 1.373(5) .
C28 C29 1.381(5) .
C29 C30 1.382(5) .
C16A F10A 1.405(13) .
C16A F11A 1.308(11) .
C16A F12A 1.376(13) .
C16B F10B 1.357(10) .
C16B F11B 1.288(12) .
C16B F12B 1.351(12) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Co1 N1 C1 S1 -156.4(2) . .
Co1 N1 C1 C1 17.3(5) . 2_655
Co1 N2 C9 S2 -171.48(18) . .
Co1 N2 C9 C17 3.1(4) . 2_655
Co1 N3 C17 S3 -171.29(17) . .
Co1 N3 C17 C9 9.1(4) . 2_655
S1 C2 C3 F1 4.5(5) . .
S1 C2 C3 C4 -176.2(3) . .
S1 C2 C7 F7 -5.2(5) . .
S1 C2 C7 C6 176.2(3) . .
S2 C10 C11 F8 9.4(5) . .
S2 C10 C11 C12 -170.3(3) . .
S2 C10 C15 F14 -6.6(5) . .
S2 C10 C15 C14 170.7(3) . .
S3 C18 C19 F15 2.8(5) . .
S3 C18 C19 C20 -178.9(3) . .
S3 C18 C23 F21 -2.2(4) . .
S3 C18 C23 C22 178.4(3) . .
F1 C3 C4 F2 0.4(5) . .
F1 C3 C4 C5 -179.3(3) . .
F2 C4 C5 C6 178.7(3) . .
F2 C4 C5 C8 0.0(6) . .
F6 C6 C7 F7 -0.7(6) . .
F6 C6 C7 C2 177.9(3) . .
F8 C11 C12 F9 -1.4(5) . .
F8 C11 C12 C13 179.8(3) . .
F9 C12 C13 C14 -178.4(3) . .
F9 C12 C13 C16A -3.9(7) . .
F9 C12 C13 C16B 2.7(7) . .
F13 C14 C15 F14 -0.6(6) . .
F13 C14 C15 C10 -177.9(3) . .
F15 C19 C20 F16 -0.6(5) . .
F15 C19 C20 C21 178.8(3) . .
F16 C20 C21 C22 -179.2(3) . .
F16 C20 C21 C24 1.4(5) . .
F20 C22 C23 F21 0.2(5) . .
F20 C22 C23 C18 179.6(3) . .
F22 C26 C27 F23 -0.9(5) . .
F22 C26 C27 C28 179.5(3) . .
F23 C27 C28 F24 0.2(5) . .
F23 C27 C28 C29 -178.8(3) . .
F24 C28 C29 F25 -0.2(6) . .
F24 C28 C29 C30 -178.0(3) . .
F25 C29 C30 F26 -1.4(5) . .
F25 C29 C30 C25 179.8(3) . .
O1 N1 C1 S1 1.5(5) . .
O1 N1 C1 C1 175.2(3) . 2_655
O2 N2 C9 S2 -0.5(4) . .
O2 N2 C9 C17 174.1(3) . 2_655
O3 N3 C17 S3 -4.8(4) . .
O3 N3 C17 C9 175.6(3) . 2_655
N1 Co1 N2 O2 49.1(2) . .
N1 Co1 N2 O2 115.9(2) 2_655 .
N1 Co1 N2 C9 -73.8(3) 2_655 .
N1 Co1 N2 C9 -140.6(3) . .
N1 O1 B1 O2 64.9(3) . .
N1 O1 B1 O3 -58.1(3) . .
N1 O1 B1 C25 -177.8(2) . .
N2 Co1 N2 O2 -99.8(2) 2_655 .
N2 Co1 N2 C9 70.5(2) 2_655 .
N2 O2 B1 O1 -61.5(3) . .
N2 O2 B1 O3 63.3(3) . .
N2 O2 B1 C25 -177.8(2) . .
N3 Co1 N2 O2 -169.0(3) 2_655 .
N3 Co1 N2 O2 -32.8(2) . .
N3 Co1 N2 C9 1.3(2) 2_655 .
N3 Co1 N2 C9 137.5(3) . .
N3 O3 B1 O1 59.7(3) . .
N3 O3 B1 O2 -63.4(3) . .
N3 O3 B1 C25 178.0(2) . .
C1 S1 C2 C3 -65.8(3) . .
C1 S1 C2 C7 118.9(3) . .
C2 S1 C1 N1 -21.6(4) . .
C2 S1 C1 C1 164.9(3) . 2_655
C2 C3 C4 F2 -178.9(3) . .
C2 C3 C4 C5 1.3(6) . .
C3 C2 C7 F7 179.3(3) . .
C3 C2 C7 C6 0.7(5) . .
C3 C4 C5 C6 -1.6(6) . .
C3 C4 C5 C8 179.7(4) . .
C4 C5 C6 F6 -177.5(4) . .
C4 C5 C6 C7 1.4(6) . .
C4 C5 C8 F3 -18.6(5) . .
C4 C5 C8 F4 -139.2(4) . .
C4 C5 C8 F5 101.1(5) . .
C5 C6 C7 F7 -179.7(4) . .
C5 C6 C7 C2 -1.0(6) . .
C6 C5 C8 F3 162.8(4) . .
C6 C5 C8 F4 42.1(5) . .
C6 C5 C8 F5 -77.5(5) . .
C7 C2 C3 F1 179.8(3) . .
C7 C2 C3 C4 -0.9(5) . .
C8 C5 C6 F6 1.2(6) . .
C8 C5 C6 C7 -179.8(4) . .
C9 S2 C10 C11 -40.6(3) . .
C9 S2 C10 C15 148.2(3) . .
C10 S2 C9 N2 -50.1(3) . .
C10 S2 C9 C17 135.7(3) . 2_655
C10 C11 C12 F9 178.3(3) . .
C10 C11 C12 C13 -0.5(5) . .
C11 C10 C15 F14 -178.5(3) . .
C11 C10 C15 C14 -1.3(5) . .
C11 C12 C13 C14 0.3(6) . .
C11 C12 C13 C16A 174.8(6) . .
C11 C12 C13 C16B -178.5(5) . .
C12 C13 C14 F13 178.4(3) . .
C12 C13 C14 C15 -0.7(6) . .
C12 C13 C16A F10A 138.6(8) . .
C12 C13 C16A F11A -103.1(8) . .
C12 C13 C16A F12A 29.4(11) . .
C12 C13 C16B F10B 166.5(6) . .
C12 C13 C16B F11B -51.9(10) . .
C12 C13 C16B F12B 59.1(10) . .
C13 C14 C15 F14 178.4(4) . .
C13 C14 C15 C10 1.2(6) . .
C14 C13 C16A F10A -46.8(9) . .
C14 C13 C16A F11A 71.5(9) . .
C14 C13 C16A F12A -156.0(8) . .
C14 C13 C16B F10B -12.2(11) . .
C14 C13 C16B F11B 129.4(8) . .
C14 C13 C16B F12B -119.6(8) . .
C15 C10 C11 F8 -179.4(3) . .
C15 C10 C11 C12 0.9(5) . .
C17 S3 C18 C19 -53.6(3) . .
C17 S3 C18 C23 129.5(3) . .
C18 S3 C17 N3 119.1(3) . .
C18 S3 C17 C9 -61.4(3) . 2_655
C18 C19 C20 F16 -178.9(3) . .
C18 C19 C20 C21 0.5(5) . .
C19 C18 C23 F21 -179.3(3) . .
C19 C18 C23 C22 1.4(5) . .
C19 C20 C21 C22 1.4(5) . .
C19 C20 C21 C24 -178.0(3) . .
C20 C21 C22 F20 179.1(3) . .
C20 C21 C22 C23 -1.9(5) . .
C20 C21 C24 F17 53.9(4) . .
C20 C21 C24 F18 -66.5(4) . .
C20 C21 C24 F19 173.2(3) . .
C21 C22 C23 F21 -178.8(3) . .
C21 C22 C23 C18 0.6(5) . .
C22 C21 C24 F17 -125.5(4) . .
C22 C21 C24 F18 114.2(4) . .
C22 C21 C24 F19 -6.1(5) . .
C23 C18 C19 F15 179.8(3) . .
C23 C18 C19 C20 -1.9(5) . .
C24 C21 C22 F20 -1.6(5) . .
C24 C21 C22 C23 177.4(3) . .
C25 C26 C27 F23 178.3(3) . .
C25 C26 C27 C28 -1.3(6) . .
C26 C25 C30 F26 -177.0(3) . .
C26 C25 C30 C29 1.8(5) . .
C26 C25 B1 O1 111.9(3) . .
C26 C25 B1 O2 -129.8(3) . .
C26 C25 B1 O3 -10.3(4) . .
C26 C27 C28 F24 179.8(3) . .
C26 C27 C28 C29 0.8(6) . .
C27 C28 C29 F25 178.8(3) . .
C27 C28 C29 C30 0.9(6) . .
C28 C29 C30 F26 176.5(3) . .
C28 C29 C30 C25 -2.3(6) . .
C30 C25 C26 F22 179.2(3) . .
C30 C25 C26 C27 0.0(5) . .
C30 C25 B1 O1 -65.6(4) . .
C30 C25 B1 O2 52.7(4) . .
C30 C25 B1 O3 172.2(3) . .
B1 O1 N1 Co1 -5.2(3) . .
B1 O1 N1 C1 -162.8(3) . .
B1 O2 N2 Co1 -8.0(3) . .
B1 O2 N2 C9 -178.4(3) . .
B1 O3 N3 Co1 9.1(3) . .
B1 O3 N3 C17 -156.4(3) . .
B1 C25 C26 F22 1.6(5) . .
B1 C25 C26 C27 -177.6(3) . .
B1 C25 C30 F26 0.8(5) . .
B1 C25 C30 C29 179.6(3) . .
C16A C13 C14 F13 3.1(7) . .
C16A C13 C14 C15 -175.9(5) . .
C16A C13 C16B F10B -36(2) . .
C16A C13 C16B F11B 106(3) . .
C16A C13 C16B F12B -143(3) . .
C16B C13 C14 F13 -3.0(8) . .
C16B C13 C14 C15 178.0(6) . .
C16B C13 C16A F10A 113(3) . .
C16B C13 C16A F11A -129(3) . .
C16B C13 C16A F12A 4(2) . .
