#------------------------------------------------------------------------------
#$Date: 2017-03-18 01:45:05 +0200 (Sat, 18 Mar 2017) $
#$Revision: 194329 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/55/4345547.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_4345547
loop_
_publ_author_name
'Li, Jiantang'
'Luo, Xiaolong'
'Zhao, Nian'
'Zhang, Lirong'
'Huo, Qisheng'
'Liu, Yunling'
_publ_section_title
;
 Two Finite Binuclear [M2(μ2-OH)(COO)2] (M = Co, Ni) Based Highly Porous
 Metal--Organic Frameworks with High Performance for Gas Sorption and
 Separation
;
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/acs.inorgchem.7b00156
_journal_year                    2017
_chemical_formula_sum            'C66.5 H76.5 Co2 F6 N13.5 O11 Si'
_chemical_formula_weight         1500.85
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.879(2)
_cell_length_b                   23.701(3)
_cell_length_c                   19.687(2)
_cell_measurement_reflns_used    6279
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.50
_cell_measurement_theta_min      2.21
_cell_volume                     10208.8(19)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  ccd
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1149
_diffrn_reflns_av_unetI/netI     0.0675
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            63176
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.073
_diffrn_reflns_theta_max         25.073
_diffrn_reflns_theta_min         1.345
_exptl_absorpt_coefficient_mu    0.395
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.976
_exptl_crystal_description       block
_exptl_crystal_F_000             3116
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.819
_refine_diff_density_min         -1.296
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.203
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         9269
_refine_ls_number_restraints     161
_refine_ls_restrained_S_all      1.205
_refine_ls_R_factor_all          0.1302
_refine_ls_R_factor_gt           0.0919
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2995
_refine_ls_wR_factor_ref         0.3293
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5642
_reflns_number_total             9269
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic7b00156_si_002.cif
_cod_data_source_block           a_sq
_cod_original_cell_volume        10208.7(19)
_cod_original_formula_sum        'C66.50 H76.50 Co2 F6 N13.50 O11 Si'
_cod_database_code               4345547
_shelx_shelxl_version_number     2014/7
_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_min   0.918
_shelx_estimated_absorpt_t_max   0.932
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -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 0.12550(3) 0.67709(3) 0.51616(3) 0.0324(3) Uani 1 1 d . . . . .
C1A C 0.2401(8) 0.6670(7) 0.6013(9) 0.055(2) Uani 0.567(12) 1 d . U P A 1
H1A H 0.2524 0.6932 0.5688 0.066 Uiso 0.567(12) 1 calc R U P A 1
C2A C 0.1713(8) 0.6055(8) 0.6412(10) 0.056(5) Uani 0.567(12) 1 d . . P A 1
H2A H 0.1339 0.5873 0.6364 0.068 Uiso 0.567(12) 1 calc R U P A 1
C3A C 0.2820(5) 0.6534(5) 0.6537(6) 0.055(2) Uani 0.567(12) 1 d . U P A 1
H3A H 0.3200 0.6709 0.6559 0.066 Uiso 0.567(12) 1 calc R U P A 1
C4A C 0.2083(6) 0.5909(6) 0.6937(7) 0.059(4) Uani 0.567(12) 1 d . U P A 1
H4A H 0.1949 0.5647 0.7255 0.071 Uiso 0.567(12) 1 calc R U P A 1
C1B C 0.2250(10) 0.6821(7) 0.6222(10) 0.068(7) Uani 0.433(12) 1 d . . P A 2
H1B H 0.2285 0.7174 0.6020 0.082 Uiso 0.433(12) 1 calc R U P A 2
C2B C 0.1929(9) 0.5941(10) 0.6188(14) 0.054(6) Uani 0.433(12) 1 d . . P A 2
H2B H 0.1680 0.5670 0.5987 0.065 Uiso 0.433(12) 1 calc R U P A 2
C3B C 0.2617(7) 0.6705(7) 0.6808(9) 0.055(2) Uani 0.433(12) 1 d . U P A 2
H3B H 0.2818 0.6990 0.7044 0.066 Uiso 0.433(12) 1 calc R U P A 2
C4B C 0.2297(7) 0.5761(6) 0.6673(8) 0.048(4) Uani 0.433(12) 1 d . . P A 2
H4B H 0.2312 0.5380 0.6786 0.058 Uiso 0.433(12) 1 calc R U P A 2
C5 C 0.2655(3) 0.6144(3) 0.7005(3) 0.0581(17) Uani 1 1 d . . . . .
C6 C 0.3065(3) 0.5970(3) 0.7561(4) 0.0639(18) Uani 1 1 d . . . . .
C7 C 0.3818(3) 0.5966(3) 0.8299(3) 0.0552(16) Uani 1 1 d . . . . .
C8 C 0.3483(3) 0.5468(3) 0.8356(3) 0.0574(17) Uani 1 1 d . . . . .
C9 C 0.4373(3) 0.6143(2) 0.8632(3) 0.0514(15) Uani 1 1 d . . . . .
C10A C 0.4812(6) 0.6469(6) 0.8334(7) 0.053(4) Uani 0.490(9) 1 d . . P B 1
H10A H 0.4756 0.6582 0.7886 0.064 Uiso 0.490(9) 1 calc R U P B 1
C11A C 0.4487(5) 0.6004(5) 0.9319(7) 0.049(3) Uani 0.490(9) 1 d . . P B 1
H11A H 0.4209 0.5774 0.9545 0.058 Uiso 0.490(9) 1 calc R U P B 1
C12A C 0.5324(5) 0.6633(6) 0.8658(7) 0.045(3) Uani 0.490(9) 1 d . . P B 1
H12A H 0.5602 0.6861 0.8429 0.055 Uiso 0.490(9) 1 calc R U P B 1
C13A C 0.4977(5) 0.6189(5) 0.9656(6) 0.048(3) Uani 0.490(9) 1 d . . P B 1
H13A H 0.5011 0.6128 1.0121 0.057 Uiso 0.490(9) 1 calc R U P B 1
C10B C 0.4530(8) 0.6696(8) 0.8746(13) 0.105(9) Uani 0.510(9) 1 d . . P B 2
H10B H 0.4277 0.6981 0.8582 0.126 Uiso 0.510(9) 1 calc R U P B 2
C11B C 0.4826(5) 0.5756(5) 0.8832(6) 0.053(4) Uani 0.510(9) 1 d . . P B 2
H11B H 0.4764 0.5375 0.8743 0.064 Uiso 0.510(9) 1 calc R U P B 2
C12B C 0.5040(7) 0.6837(6) 0.9089(11) 0.085(7) Uani 0.510(9) 1 d . . P B 2
H12B H 0.5105 0.7217 0.9182 0.102 Uiso 0.510(9) 1 calc R U P B 2
C13B C 0.5349(6) 0.5911(5) 0.9147(6) 0.054(3) Uani 0.510(9) 1 d . . P B 2
H13B H 0.5641 0.5642 0.9261 0.064 Uiso 0.510(9) 1 calc R U P B 2
C14 C 0.3552(2) 0.4972(2) 0.8784(3) 0.0490(15) Uani 1 1 d . . . . .
C15A C 0.3712(6) 0.5017(6) 0.9438(7) 0.060(4) Uani 0.476(8) 1 d . . P C 1
H15A H 0.3793 0.5365 0.9636 0.072 Uiso 0.476(8) 1 calc R U P C 1
C16A C 0.3483(6) 0.4424(6) 0.8501(7) 0.060(4) Uani 0.476(8) 1 d . . P C 1
H16A H 0.3413 0.4373 0.8039 0.072 Uiso 0.476(8) 1 calc R U P C 1
C17A C 0.3751(5) 0.4519(5) 0.9810(7) 0.046(3) Uani 0.476(8) 1 d . . P C 1
H17A H 0.3842 0.4559 1.0269 0.055 Uiso 0.476(8) 1 calc R U P C 1
C18A C 0.3525(7) 0.3974(5) 0.8935(7) 0.061(4) Uani 0.476(8) 1 d . . P C 1
H18A H 0.3444 0.3617 0.8761 0.074 Uiso 0.476(8) 1 calc R U P C 1
C15B C 0.4121(5) 0.4720(5) 0.8913(6) 0.060(4) Uani 0.524(8) 1 d . . P C 2
H15B H 0.4477 0.4878 0.8738 0.072 Uiso 0.524(8) 1 calc R U P C 2
C16B C 0.3048(6) 0.4706(5) 0.9097(8) 0.074(5) Uani 0.524(8) 1 d . . P C 2
H16B H 0.2660 0.4861 0.9050 0.089 Uiso 0.524(8) 1 calc R U P C 2
C17B C 0.4148(5) 0.4238(5) 0.9300(6) 0.053(3) Uani 0.524(8) 1 d . . P C 2
H17B H 0.4526 0.4063 0.9354 0.064 Uiso 0.524(8) 1 calc R U P C 2
C18B C 0.3124(5) 0.4225(5) 0.9467(6) 0.051(3) Uani 0.524(8) 1 d . . P C 2
H18B H 0.2781 0.4039 0.9634 0.061 Uiso 0.524(8) 1 calc R U P C 2
C19 C 0.2199(3) 0.7500 0.4424(4) 0.0366(17) Uani 1 2 d S T P D .
C20 C 0.2701(3) 0.7500 0.3889(4) 0.048(2) Uani 1 2 d DS T P . .
C21A C 0.3044(6) 0.7015(5) 0.3764(7) 0.0461(14) Uani 0.470(14) 1 d D U P D 1
H21A H 0.2968 0.6687 0.4010 0.055 Uiso 0.470(14) 1 calc R U P D 1
C22A C 0.3496(6) 0.7019(5) 0.3276(7) 0.0461(14) Uani 0.470(14) 1 d D U P D 1
H22A H 0.3723 0.6694 0.3198 0.055 Uiso 0.470(14) 1 calc R U P D 1
C21B C 0.2848(6) 0.7002(5) 0.3528(6) 0.0461(14) Uani 0.530(14) 1 d D U P D 2
H21B H 0.2634 0.6672 0.3620 0.055 Uiso 0.530(14) 1 calc R U P D 2
C22B C 0.3298(5) 0.6999(5) 0.3046(6) 0.0460(14) Uani 0.530(14) 1 d D U P D 2
H22B H 0.3393 0.6668 0.2816 0.055 Uiso 0.530(14) 1 calc R U P D 2
C23 C 0.3617(4) 0.7500 0.2901(5) 0.066(3) Uani 1 2 d DS T P . .
C24 C 0.4102(5) 0.7500 0.2349(5) 0.071(3) Uani 1 2 d DS T P D .
C25A C 0.4400(10) 0.7012(4) 0.2167(13) 0.071(6) Uani 0.74(5) 1 d D . P D 1
H25A H 0.4295 0.6677 0.2382 0.085 Uiso 0.74(5) 1 calc R U P D 1
C26A C 0.4846(11) 0.7002(6) 0.1681(13) 0.073(5) Uani 0.74(5) 1 d D . P D 1
H26A H 0.5032 0.6663 0.1563 0.087 Uiso 0.74(5) 1 calc R U P D 1
C25B C 0.4191(16) 0.7032(10) 0.1940(14) 0.041(8) Uani 0.26(5) 1 d D U P D 2
H25B H 0.3937 0.6719 0.1979 0.049 Uiso 0.26(5) 1 calc R U P D 2
C26B C 0.4656(15) 0.7037(12) 0.1477(18) 0.042(9) Uani 0.26(5) 1 d D . P D 2
H26B H 0.4729 0.6712 0.1225 0.050 Uiso 0.26(5) 1 calc R U P D 2
C27 C 0.5021(4) 0.7500 0.1364(5) 0.055(2) Uani 1 2 d DS T P . .
C28 C 0.5500(3) 0.7500 0.0812(4) 0.0443(19) Uani 1 2 d S T P D .
N1 N 0.18707(19) 0.64600(19) 0.5955(2) 0.0448(11) Uani 1 1 d . . . . .
N2 N 0.3539(2) 0.6272(2) 0.7801(3) 0.0702(17) Uani 1 1 d . . . . .
H2 H 0.3647 0.6602 0.7664 0.084 Uiso 1 1 calc R U . . .
N3 N 0.3003(3) 0.5495(2) 0.7896(3) 0.0730(18) Uani 1 1 d . . . . .
N4 N 0.54477(19) 0.6481(2) 0.9299(2) 0.0462(12) Uani 1 1 d . . . . .
N5 N 0.36762(19) 0.4012(2) 0.9597(2) 0.0431(11) Uani 1 1 d . . . . .
O1 O 0.20197(17) 0.70307(16) 0.4618(2) 0.0494(10) Uani 1 1 d . . . . .
O2 O 0.12077(17) 0.7500 0.5686(2) 0.0242(9) Uani 1 2 d S T P . .
O3 O 0.06734(18) 0.70342(17) 0.4403(2) 0.0544(11) Uani 1 1 d . . . . .
Si1 Si 0.4382(3) 0.7500 0.6764(4) 0.196(3) Uiso 1 2 d DS . P . .
F1 F 0.4875(5) 0.7500 0.6110(6) 0.306(9) Uiso 1 2 d DS . P . .
F2 F 0.3805(4) 0.7500 0.6196(5) 0.204(5) Uiso 1 2 d DS . P . .
F3 F 0.4378(4) 0.6800(3) 0.6747(4) 0.288(6) Uiso 1 1 d D . . . .
F4 F 0.3879(3) 0.7500 0.7390(4) 0.142(3) Uiso 1 2 d DS . P . .
F5 F 0.4956(4) 0.7500 0.7290(5) 0.232(6) Uiso 1 2 d DS . 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'
Co Co 0.3494 0.9721 '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'
Si Si 0.0817 0.0704 '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
O2 Co1 O3 94.57(16) . .
O2 Co1 O1 92.92(15) . .
O3 Co1 O1 91.98(17) . .
O2 Co1 N5 178.96(16) . 2_564
O3 Co1 N5 86.04(17) . 2_564
O1 Co1 N5 86.21(16) . 2_564
O2 Co1 N4 88.79(16) . 6_557
O3 Co1 N4 87.03(18) . 6_557
O1 Co1 N4 178.08(17) . 6_557
N5 Co1 N4 92.08(17) 2_564 6_557
O2 Co1 N1 87.40(16) . .
O3 Co1 N1 177.97(17) . .
O1 Co1 N1 88.38(17) . .
N5 Co1 N1 92.00(17) 2_564 .
N4 Co1 N1 92.56(18) 6_557 .
N1 C1A C3A 124.5(15) . .
N1 C1A H1A 117.7 . .
C3A C1A H1A 117.7 . .
C4A C2A N1 122.1(15) . .
C4A C2A H2A 118.9 . .
N1 C2A H2A 118.9 . .
C5 C3A C1A 118.7(12) . .
C5 C3A H3A 120.7 . .
C1A C3A H3A 120.7 . .
C2A C4A C5 120.9(13) . .
C2A C4A H4A 119.5 . .
C5 C4A H4A 119.5 . .
N1 C1B C3B 123.8(14) . .
N1 C1B H1B 118.1 . .
C3B C1B H1B 118.1 . .
C4B C2B N1 127.7(19) . .
C4B C2B H2B 116.1 . .
N1 C2B H2B 116.1 . .
C5 C3B C1B 116.3(13) . .
C5 C3B H3B 121.8 . .
C1B C3B H3B 121.8 . .
C2B C4B C5 118.9(14) . .
C2B C4B H4B 120.6 . .
C5 C4B H4B 120.6 . .
C3A C5 C4A 116.8(9) . .
C4B C5 C3B 117.8(9) . .
C3A C5 C6 122.4(7) . .
C4B C5 C6 121.3(7) . .
C4A C5 C6 120.8(8) . .
C3B C5 C6 120.8(8) . .
N3 C6 N2 111.1(5) . .
N3 C6 C5 123.4(5) . .
N2 C6 C5 125.5(5) . .
N2 C7 C8 105.8(5) . .
N2 C7 C9 123.4(5) . .
C8 C7 C9 130.7(5) . .
N3 C8 C7 107.7(5) . .
N3 C8 C14 119.6(5) . .
C7 C8 C14 132.7(5) . .
C10B C9 C11B 113.6(8) . .
C10A C9 C11A 114.8(8) . .
C10A C9 C7 124.1(7) . .
C10B C9 C7 124.2(8) . .
C11B C9 C7 122.0(7) . .
C11A C9 C7 121.1(7) . .
C12A C10A C9 123.1(12) . .
C12A C10A H10A 118.5 . .
C9 C10A H10A 118.5 . .
C13A C11A C9 122.7(10) . .
C13A C11A H11A 118.7 . .
C9 C11A H11A 118.7 . .
N4 C12A C10A 122.4(11) . .
N4 C12A H12A 118.8 . .
C10A C12A H12A 118.8 . .
C11A C13A N4 119.6(10) . .
C11A C13A H13A 120.2 . .
N4 C13A H13A 120.2 . .
C12B C10B C9 121.7(13) . .
C12B C10B H10B 119.2 . .
C9 C10B H10B 119.2 . .
C13B C11B C9 123.1(10) . .
C13B C11B H11B 118.5 . .
C9 C11B H11B 118.5 . .
N4 C12B C10B 124.7(14) . .
N4 C12B H12B 117.6 . .
C10B C12B H12B 117.6 . .
C11B C13B N4 119.5(10) . .
C11B C13B H13B 120.3 . .
N4 C13B H13B 120.3 . .
C15B C14 C16B 115.0(8) . .
C15A C14 C16A 118.4(9) . .
C15A C14 C8 121.4(8) . .
C15B C14 C8 122.7(7) . .
C16B C14 C8 122.3(6) . .
C16A C14 C8 120.1(7) . .
C14 C15A C17A 117.2(11) . .
C14 C15A H15A 121.4 . .
C17A C15A H15A 121.4 . .
C18A C16A C14 117.5(11) . .
C18A C16A H16A 121.3 . .
C14 C16A H16A 121.3 . .
N5 C17A C15A 127.9(11) . .
N5 C17A H17A 116.1 . .
C15A C17A H17A 116.1 . .
N5 C18A C16A 124.5(11) . .
N5 C18A H18A 117.8 . .
C16A C18A H18A 117.8 . .
C17B C15B C14 119.5(10) . .
C17B C15B H15B 120.3 . .
C14 C15B H15B 120.3 . .
C18B C16B C14 120.7(10) . .
C18B C16B H16B 119.6 . .
C14 C16B H16B 119.6 . .
N5 C17B C15B 123.8(10) . .
N5 C17B H17B 118.1 . .
C15B C17B H17B 118.1 . .
N5 C18B C16B 122.0(10) . .
N5 C18B H18B 119.0 . .
C16B C18B H18B 119.0 . .
O1 C19 O1 127.5(6) 7_575 .
O1 C19 C20 116.2(3) 7_575 .
O1 C19 C20 116.2(3) . .
C21A C20 C21A 111.0(12) . 7_575
C21B C20 C21B 113.0(10) . 7_575
C21A C20 C19 120.7(6) . .
C21A C20 C19 120.7(6) 7_575 .
C21B C20 C19 120.8(5) . .
C21B C20 C19 120.8(5) 7_575 .
C22A C21A C20 120.1(11) . .
C22A C21A H21A 119.9 . .
C20 C21A H21A 119.9 . .
C21A C22A C23 121.1(11) . .
C21A C22A H22A 119.5 . .
C23 C22A H22A 119.5 . .
C22B C21B C20 121.1(10) . .
C22B C21B H21B 119.4 . .
C20 C21B H21B 119.4 . .
C21B C22B C23 119.5(10) . .
C21B C22B H22B 120.2 . .
C23 C22B H22B 120.2 . .
C22A C23 C22A 110.9(12) . 7_575
C22B C23 C22B 115.2(11) . 7_575
C22A C23 C24 121.0(6) . .
C22A C23 C24 121.0(6) 7_575 .
C22B C23 C24 119.4(6) . .
C22B C23 C24 119.4(6) 7_575 .
C25A C24 C25A 114.4(11) 7_575 .
C25B C24 C25B 106(3) 7_575 .
C25A C24 C23 121.2(6) 7_575 .
C25A C24 C23 121.2(6) . .
C25B C24 C23 120.9(13) 7_575 .
C25B C24 C23 120.9(13) . .
C26A C25A C24 122.4(11) . .
C26A C25A H25A 118.8 . .
C24 C25A H25A 118.8 . .
C25A C26A C27 119.8(12) . .
C25A C26A H26A 120.1 . .
C27 C26A H26A 120.1 . .
C26B C25B C24 119(3) . .
C26B C25B H25B 120.5 . .
C24 C25B H25B 120.5 . .
C25B C26B C27 123(3) . .
C25B C26B H26B 118.4 . .
C27 C26B H26B 118.4 . .
C26B C27 C26B 106(3) . 7_575
C26A C27 C26A 116.3(14) 7_575 .
C26B C27 C28 121.3(15) . .
C26B C27 C28 121.3(15) 7_575 .
C26A C27 C28 121.0(6) 7_575 .
C26A C27 C28 121.0(6) . .
O3 C28 O3 125.5(7) 6_656 4_565
O3 C28 C27 117.2(4) 6_656 .
O3 C28 C27 117.2(4) 4_565 .
C1B N1 C2B 114.3(13) . .
C1A N1 C2A 116.8(12) . .
C1A N1 Co1 119.6(9) . .
C1B N1 Co1 117.3(8) . .
C2B N1 Co1 128.4(11) . .
C2A N1 Co1 123.6(8) . .
C6 N2 C7 108.4(5) . .
C6 N2 H2 125.8 . .
C7 N2 H2 125.8 . .
C6 N3 C8 106.9(5) . .
C12B N4 C13B 117.0(9) . .
C12A N4 C13A 116.7(7) . .
C12B N4 Co1 120.6(7) . 6_657
C12A N4 Co1 122.6(6) . 6_657
C13B N4 Co1 122.4(6) . 6_657
C13A N4 Co1 119.9(5) . 6_657
C17B N5 C18B 118.5(8) . .
C17A N5 C18A 114.3(8) . .
C17A N5 Co1 128.7(6) . 2_565
C17B N5 Co1 121.8(6) . 2_565
C18B N5 Co1 119.0(6) . 2_565
C18A N5 Co1 117.0(6) . 2_565
C19 O1 Co1 132.8(4) . .
Co1 O2 Co1 118.0(2) 7_575 .
C28 O3 Co1 134.9(4) 6_556 .
F5 Si1 F4 92.3(5) . .
F5 Si1 F3 91.0(4) . .
F4 Si1 F3 90.7(4) . .
F5 Si1 F3 91.0(4) . 7_575
F4 Si1 F3 90.7(4) . 7_575
F3 Si1 F3 177.6(7) . 7_575
F5 Si1 F1 89.5(5) . .
F4 Si1 F1 178.2(6) . .
F3 Si1 F1 89.3(4) . .
F3 Si1 F1 89.3(4) 7_575 .
F5 Si1 F2 177.9(6) . .
F4 Si1 F2 89.8(4) . .
F3 Si1 F2 89.0(4) . .
F3 Si1 F2 89.0(4) 7_575 .
F1 Si1 F2 88.4(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O2 2.016(2) .
Co1 O3 2.058(4) .
Co1 O1 2.079(4) .
Co1 N5 2.169(5) 2_564
Co1 N4 2.173(4) 6_557
Co1 N1 2.191(4) .
C1A N1 1.268(19) .
C1A C3A 1.42(2) .
C1A H1A 0.9300 .
C2A C4A 1.36(2) .
C2A N1 1.359(17) .
C2A H2A 0.9300 .
C3A C5 1.354(12) .
C3A H3A 0.9300 .
C4A C5 1.376(14) .
C4A H4A 0.9300 .
C1B N1 1.303(16) .
C1B C3B 1.43(2) .
C1B H1B 0.9300 .
C2B C4B 1.32(3) .
C2B N1 1.32(2) .
C2B H2B 0.9300 .
C3B C5 1.388(16) .
C3B H3B 0.9300 .
C4B C5 1.367(15) .
C4B H4B 0.9300 .
C5 C6 1.473(8) .
C6 N3 1.311(7) .
C6 N2 1.346(7) .
C7 N2 1.363(7) .
C7 C8 1.396(8) .
C7 C9 1.442(7) .
C8 N3 1.390(7) .
C8 C14 1.451(8) .
C9 C10A 1.365(16) .
C9 C10B 1.373(19) .
C9 C11B 1.408(13) .
C9 C11A 1.414(13) .
C10A C12A 1.346(18) .
C10A H10A 0.9300 .
C11A C13A 1.336(15) .
C11A H11A 0.9300 .
C12A N4 1.339(13) .
C12A H12A 0.9300 .
C13A N4 1.426(11) .
C13A H13A 0.9300 .
C10B C12B 1.35(2) .
C10B H10B 0.9300 .
C11B C13B 1.352(16) .
C11B H11B 0.9300 .
C12B N4 1.295(13) .
C12B H12B 0.9300 .
C13B N4 1.399(13) .
C13B H13B 0.9300 .
C14 C15A 1.340(15) .
C14 C15B 1.406(13) .
C14 C16B 1.412(14) .
C14 C16A 1.421(15) .
C15A C17A 1.390(18) .
C15A H15A 0.9300 .
C16A C18A 1.371(18) .
C16A H16A 0.9300 .
C17A N5 1.283(14) .
C17A H17A 0.9300 .
C18A N5 1.348(13) .
C18A H18A 0.9300 .
C15B C17B 1.375(16) .
C15B H15B 0.9300 .
C16B C18B 1.365(16) .
C16B H16B 0.9300 .
C17B N5 1.301(12) .
C17B H17B 0.9300 .
C18B N5 1.333(11) .
C18B H18B 0.9300 .
C19 O1 1.240(5) 7_575
C19 O1 1.240(5) .
C19 C20 1.521(10) .
C20 C21A 1.396(11) .
C20 C21A 1.396(11) 7_575
C20 C21B 1.414(11) .
C20 C21B 1.414(11) 7_575
C21A C22A 1.377(13) .
C21A H21A 0.9300 .
C22A C23 1.383(12) .
C22A H22A 0.9300 .
C21B C22B 1.368(12) .
C21B H21B 0.9300 .
C22B C23 1.406(11) .
C22B H22B 0.9300 .
C23 C22A 1.383(12) 7_575
C23 C22B 1.406(11) 7_575
C23 C24 1.520(11) .
C24 C25A 1.376(10) 7_575
C24 C25A 1.376(10) .
C24 C25B 1.385(17) 7_575
C24 C25B 1.385(17) .
C25A C26A 1.366(12) .
C25A H25A 0.9300 .
C26A C27 1.388(12) .
C26A H26A 0.9300 .
C25B C26B 1.367(19) .
C25B H25B 0.9300 .
C26B C27 1.375(18) .
C26B H26B 0.9300 .
C27 C26B 1.375(18) 7_575
C27 C26A 1.388(12) 7_575
C27 C28 1.510(11) .
C28 O3 1.242(5) 6_656
C28 O3 1.242(5) 4_565
N2 H2 0.8600 .
N4 Co1 2.173(4) 6_657
N5 Co1 2.169(5) 2_565
O2 Co1 2.016(2) 7_575
O3 C28 1.242(5) 6_556
Si1 F5 1.629(10) .
Si1 F4 1.652(9) .
Si1 F3 1.660(7) .
Si1 F3 1.660(7) 7_575
Si1 F1 1.681(11) .
Si1 F2 1.686(10) .
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
N1 C1A C3A C5 2(2) . .
N1 C2A C4A C5 -4(2) . .
N1 C1B C3B C5 14(3) . .
N1 C2B C4B C5 3(3) . .
C1A C3A C5 C4A -0.5(16) . .
C1A C3A C5 C6 179.1(10) . .
C2B C4B C5 C3B -1(2) . .
C2B C4B C5 C6 178.5(14) . .
C2A C4A C5 C3A 1.6(18) . .
C2A C4A C5 C6 -177.9(12) . .
C1B C3B C5 C4B -7(2) . .
C1B C3B C5 C6 174.3(13) . .
C3A C5 C6 N3 -159.6(10) . .
C4B C5 C6 N3 -19.0(14) . .
C4A C5 C6 N3 19.9(13) . .
C3B C5 C6 N3 160.2(11) . .
C3A C5 C6 N2 21.5(13) . .
C4B C5 C6 N2 162.1(11) . .
C4A C5 C6 N2 -159.0(10) . .
C3B C5 C6 N2 -18.7(14) . .
N2 C7 C8 N3 -1.1(8) . .
C9 C7 C8 N3 -176.8(7) . .
N2 C7 C8 C14 179.1(7) . .
C9 C7 C8 C14 3.3(14) . .
N2 C7 C9 C10A -29.5(13) . .
C8 C7 C9 C10A 145.6(11) . .
N2 C7 C9 C10B 31.7(18) . .
C8 C7 C9 C10B -153.2(16) . .
N2 C7 C9 C11B -143.8(9) . .
C8 C7 C9 C11B 31.3(13) . .
N2 C7 C9 C11A 148.0(8) . .
C8 C7 C9 C11A -36.9(12) . .
C11A C9 C10A C12A 1.7(19) . .
C7 C9 C10A C12A 179.4(11) . .
C10A C9 C11A C13A 1.9(16) . .
C7 C9 C11A C13A -175.9(10) . .
C9 C10A C12A N4 1(2) . .
C9 C11A C13A N4 -8.1(18) . .
C11B C9 C10B C12B -7(3) . .
C7 C9 C10B C12B 176.8(18) . .
C10B C9 C11B C13B 4.2(19) . .
C7 C9 C11B C13B -179.9(10) . .
C9 C10B C12B N4 5(4) . .
C9 C11B C13B N4 1.3(18) . .
N3 C8 C14 C15A -139.5(9) . .
C7 C8 C14 C15A 40.4(13) . .
N3 C8 C14 C15B 137.8(9) . .
C7 C8 C14 C15B -42.3(13) . .
N3 C8 C14 C16B -41.8(12) . .
C7 C8 C14 C16B 138.1(11) . .
N3 C8 C14 C16A 44.2(11) . .
C7 C8 C14 C16A -136.0(10) . .
C16A C14 C15A C17A -5.2(16) . .
C8 C14 C15A C17A 178.4(9) . .
C15A C14 C16A C18A 6.5(17) . .
C8 C14 C16A C18A -177.0(10) . .
C14 C15A C17A N5 3.1(19) . .
C14 C16A C18A N5 -6(2) . .
C16B C14 C15B C17B 2.3(16) . .
C8 C14 C15B C17B -177.4(9) . .
C15B C14 C16B C18B -3.0(17) . .
C8 C14 C16B C18B 176.6(10) . .
C14 C15B C17B N5 -4.4(18) . .
C14 C16B C18B N5 6(2) . .
O1 C19 C20 C21A 163.2(9) 7_575 .
O1 C19 C20 C21A -16.3(12) . .
O1 C19 C20 C21A 16.3(12) 7_575 7_575
O1 C19 C20 C21A -163.2(9) . 7_575
O1 C19 C20 C21B -166.4(9) 7_575 .
O1 C19 C20 C21B 14.1(12) . .
O1 C19 C20 C21B -14.1(12) 7_575 7_575
O1 C19 C20 C21B 166.4(9) . 7_575
C21A C20 C21A C22A -30.5(18) 7_575 .
C19 C20 C21A C22A 179.7(9) . .
C20 C21A C22A C23 -0.2(16) . .
C21B C20 C21B C22B 25.7(17) 7_575 .
C19 C20 C21B C22B 179.9(8) . .
C20 C21B C22B C23 -0.7(14) . .
C21A C22A C23 C22A 30.9(19) . 7_575
C21A C22A C23 C24 -178.2(10) . .
C21B C22B C23 C22B -25.1(18) . 7_575
C21B C22B C23 C24 -178.0(10) . .
C22A C23 C24 C25A -153.5(19) . 7_575
C22A C23 C24 C25A -5(2) 7_575 7_575
C22A C23 C24 C25A 5(2) . .
C22A C23 C24 C25A 153.5(18) 7_575 .
C22B C23 C24 C25B 145(2) . 7_575
C22B C23 C24 C25B -7(2) 7_575 7_575
C22B C23 C24 C25B 7(2) . .
C22B C23 C24 C25B -145(2) 7_575 .
C25A C24 C25A C26A -19(3) 7_575 .
C23 C24 C25A C26A -178.8(11) . .
C24 C25A C26A C27 1.5(18) . .
C25B C24 C25B C26B 41(3) 7_575 .
C23 C24 C25B C26B -176.1(14) . .
C24 C25B C26B C27 -4(3) . .
C25B C26B C27 C26B -32(4) . 7_575
C25B C26B C27 C28 -175.5(14) . .
C25A C26A C27 C26A 16(3) . 7_575
C25A C26A C27 C28 -178.3(10) . .
C26B C27 C28 O3 -20(2) . 6_656
C26B C27 C28 O3 -158(2) 7_575 6_656
C26A C27 C28 O3 173.6(17) 7_575 6_656
C26A C27 C28 O3 8.7(19) . 6_656
C26B C27 C28 O3 158(2) . 4_565
C26B C27 C28 O3 20(2) 7_575 4_565
C26A C27 C28 O3 -8.7(19) 7_575 4_565
C26A C27 C28 O3 -173.6(17) . 4_565
C3A C1A N1 C2A -3.5(19) . .
C3A C1A N1 Co1 174.9(10) . .
C3B C1B N1 C2B -12(3) . .
C3B C1B N1 Co1 170.6(14) . .
C4B C2B N1 C1B 4(3) . .
C4B C2B N1 Co1 -179.1(14) . .
C4A C2A N1 C1A 5(2) . .
C4A C2A N1 Co1 -173.7(11) . .
N3 C6 N2 C7 2.8(9) . .
C5 C6 N2 C7 -178.1(7) . .
C8 C7 N2 C6 -1.0(8) . .
C9 C7 N2 C6 175.1(7) . .
N2 C6 N3 C8 -3.5(9) . .
C5 C6 N3 C8 177.5(7) . .
C7 C8 N3 C6 2.8(8) . .
C14 C8 N3 C6 -177.4(6) . .
C10B C12B N4 C13B 1(3) . .
C10B C12B N4 Co1 179.4(18) . 6_657
C10A C12A N4 C13A -7.3(18) . .
C10A C12A N4 Co1 -177.6(11) . 6_657
C11B C13B N4 C12B -4.0(18) . .
C11B C13B N4 Co1 177.5(9) . 6_657
C11A C13A N4 C12A 10.6(16) . .
C11A C13A N4 Co1 -178.9(9) . 6_657
C15A C17A N5 C18A -2.0(16) . .
C15A C17A N5 Co1 179.2(9) . 2_565
C15B C17B N5 C18B 6.9(16) . .
C15B C17B N5 Co1 177.1(9) . 2_565
C16B C18B N5 C17B -7.5(16) . .
C16B C18B N5 Co1 -178.0(10) . 2_565
C16A C18A N5 C17A 3.5(18) . .
C16A C18A N5 Co1 -177.6(12) . 2_565
O1 C19 O1 Co1 15.3(12) 7_575 .
C20 C19 O1 Co1 -165.3(4) . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.002 0.004 -0.012 5914 1984 ' '
