 
data_a_sq
 
_audit_creation_method            'SHELXL-2014/7'
_shelx_SHELXL_version_number      '2014/7'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C66 H77.50 Co2 F6 N13.50 O11.50 Si' 
_chemical_formula_weight          1503.86

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'
 
_space_group_crystal_system       orthorhombic
_space_group_IT_number            62
_space_group_name_H-M_alt         'P n m a'
_space_group_name_Hall            '-P 2ac 2n'
 
_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.
;
 
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'
 
_cell_length_a                    21.879(2)
_cell_length_b                    23.701(3)
_cell_length_c                    19.687(2)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      10208.7(19)
_cell_formula_units_Z             4
_cell_measurement_temperature     296(2)
_cell_measurement_reflns_used     6279
_cell_measurement_theta_min       2.21
_cell_measurement_theta_max       23.50
 
_exptl_crystal_description        block
_exptl_crystal_colour             red
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     0.978          
_exptl_crystal_F_000              3128
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.220
_exptl_crystal_size_mid           0.200
_exptl_crystal_size_min           0.180
_exptl_absorpt_coefficient_mu     0.395
_shelx_estimated_absorpt_T_min    0.918
_shelx_estimated_absorpt_T_max    0.932
_exptl_absorpt_correction_type    ?
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?
_exptl_absorpt_process_details    ?
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       296(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    ?
_diffrn_measurement_device_type   ccd
_diffrn_measurement_method        ?
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             63163
_diffrn_reflns_av_unetI/netI      0.0675
_diffrn_reflns_av_R_equivalents   0.1149
_diffrn_reflns_limit_h_min        -25
_diffrn_reflns_limit_h_max        24
_diffrn_reflns_limit_k_min        -28
_diffrn_reflns_limit_k_max        28
_diffrn_reflns_limit_l_min        -23
_diffrn_reflns_limit_l_max        22
_diffrn_reflns_theta_min          1.345
_diffrn_reflns_theta_max          25.073
_diffrn_reflns_theta_full         25.073
_diffrn_measured_fraction_theta_max   0.996
_diffrn_measured_fraction_theta_full  0.996
_diffrn_reflns_Laue_measured_fraction_max    0.996
_diffrn_reflns_Laue_measured_fraction_full   0.996
_diffrn_reflns_point_group_measured_fraction_max   0.996
_diffrn_reflns_point_group_measured_fraction_full  0.996
_reflns_number_total              9266
_reflns_number_gt                 5639
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     ?
_computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          9266
_refine_ls_number_parameters      481
_refine_ls_number_restraints      161
_refine_ls_R_factor_all           0.1295
_refine_ls_R_factor_gt            0.0912
_refine_ls_wR_factor_ref          0.3249
_refine_ls_wR_factor_gt           0.2945
_refine_ls_goodness_of_fit_ref    1.185
_refine_ls_restrained_S_all       1.187
_refine_ls_shift/su_max           0.001
_refine_ls_shift/su_mean          0.000
 
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) 0.0323(3) Uani 1 1 d . . . . .
C1A C 0.2402(8) 0.6673(7) 0.6014(9) 0.054(2) Uani 0.565(12) 1 d . U P A 1
H1A H 0.2524 0.6937 0.5692 0.065 Uiso 0.565(12) 1 calc R U P A 1
C2A C 0.1713(8) 0.6054(7) 0.6410(9) 0.056(5) Uani 0.565(12) 1 d . . P A 1
H2A H 0.1340 0.5870 0.6361 0.067 Uiso 0.565(12) 1 calc R U P A 1
C3A C 0.2820(5) 0.6534(5) 0.6537(6) 0.054(2) Uani 0.565(12) 1 d . U P A 1
H3A H 0.3201 0.6708 0.6559 0.065 Uiso 0.565(12) 1 calc R U P A 1
C4A C 0.2084(6) 0.5906(6) 0.6936(7) 0.058(4) Uani 0.565(12) 1 d . U P A 1
H4A H 0.1950 0.5642 0.7252 0.070 Uiso 0.565(12) 1 calc R U P A 1
C1B C 0.2248(10) 0.6823(7) 0.6224(10) 0.069(7) Uani 0.435(12) 1 d . . P A 2
H1B H 0.2279 0.7178 0.6024 0.083 Uiso 0.435(12) 1 calc R U P A 2
C2B C 0.1931(9) 0.5939(10) 0.6188(14) 0.056(6) Uani 0.435(12) 1 d . . P A 2
H2B H 0.1684 0.5668 0.5985 0.067 Uiso 0.435(12) 1 calc R U P A 2
C3B C 0.2618(7) 0.6706(7) 0.6808(9) 0.055(2) Uani 0.435(12) 1 d . U P A 2
H3B H 0.2821 0.6990 0.7043 0.066 Uiso 0.435(12) 1 calc R U P A 2
C4B C 0.2297(7) 0.5759(6) 0.6671(8) 0.048(4) Uani 0.435(12) 1 d . . P A 2
H4B H 0.2313 0.5378 0.6784 0.058 Uiso 0.435(12) 1 calc R U P A 2
C5 C 0.2656(3) 0.6144(3) 0.7005(3) 0.0580(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 0.3819(2) 0.5965(3) 0.8298(3) 0.0551(16) Uani 1 1 d . . . . .
C8 C 0.3484(3) 0.5467(3) 0.8356(3) 0.0573(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 0.4814(6) 0.6469(6) 0.8334(7) 0.053(4) Uani 0.488(9) 1 d . . P B 1
H10A H 0.4757 0.6584 0.7886 0.064 Uiso 0.488(9) 1 calc R U P B 1
C11A C 0.4487(5) 0.6001(5) 0.9319(7) 0.048(3) Uani 0.488(9) 1 d . . P B 1
H11A H 0.4210 0.5770 0.9544 0.058 Uiso 0.488(9) 1 calc R U P B 1
C12A C 0.5326(5) 0.6633(5) 0.8657(7) 0.045(3) Uani 0.488(9) 1 d . . P B 1
H12A H 0.5604 0.6860 0.8428 0.054 Uiso 0.488(9) 1 calc R U P B 1
C13A C 0.4978(5) 0.6189(5) 0.9656(6) 0.047(3) Uani 0.488(9) 1 d . . P B 1
H13A H 0.5012 0.6129 1.0121 0.057 Uiso 0.488(9) 1 calc R U P B 1
C10B C 0.4530(8) 0.6699(8) 0.8746(13) 0.108(9) Uani 0.512(9) 1 d . . P B 2
H10B H 0.4277 0.6984 0.8583 0.130 Uiso 0.512(9) 1 calc R U P B 2
C11B C 0.4825(5) 0.5754(5) 0.8832(6) 0.054(3) Uani 0.512(9) 1 d . . P B 2
H11B H 0.4762 0.5373 0.8744 0.064 Uiso 0.512(9) 1 calc R U P B 2
C12B C 0.5042(7) 0.6837(6) 0.9086(11) 0.086(7) Uani 0.512(9) 1 d . . P B 2
H12B H 0.5110 0.7217 0.9176 0.104 Uiso 0.512(9) 1 calc R U P B 2
C13B C 0.5349(6) 0.5912(5) 0.9147(6) 0.054(3) Uani 0.512(9) 1 d . . P B 2
H13B H 0.5641 0.5643 0.9261 0.065 Uiso 0.512(9) 1 calc R U P B 2
C14 C 0.3552(2) 0.4973(2) 0.8784(3) 0.0489(15) Uani 1 1 d . . . . .
C15A C 0.3712(6) 0.5018(6) 0.9439(7) 0.060(4) Uani 0.476(8) 1 d . . P C 1
H15A H 0.3794 0.5366 0.9635 0.072 Uiso 0.476(8) 1 calc R U P C 1
C16A C 0.3482(6) 0.4426(6) 0.8501(7) 0.060(4) Uani 0.476(8) 1 d . . P C 1
H16A H 0.3409 0.4375 0.8040 0.072 Uiso 0.476(8) 1 calc R U P C 1
C17A C 0.3749(5) 0.4520(5) 0.9811(6) 0.046(3) Uani 0.476(8) 1 d . . P C 1
H17A H 0.3838 0.4560 1.0270 0.055 Uiso 0.476(8) 1 calc R U P C 1
C18A C 0.3526(7) 0.3975(5) 0.8935(7) 0.062(4) Uani 0.476(8) 1 d . . P C 1
H18A H 0.3446 0.3618 0.8760 0.074 Uiso 0.476(8) 1 calc R U P C 1
C15B C 0.4121(5) 0.4723(5) 0.8913(6) 0.060(4) Uani 0.524(8) 1 d . . P C 2
H15B H 0.4477 0.4882 0.8740 0.072 Uiso 0.524(8) 1 calc R U P C 2
C16B C 0.3047(5) 0.4706(5) 0.9097(8) 0.073(5) Uani 0.524(8) 1 d . . P C 2
H16B H 0.2659 0.4860 0.9050 0.088 Uiso 0.524(8) 1 calc R U P C 2
C17B C 0.4148(5) 0.4237(5) 0.9301(6) 0.054(3) Uani 0.524(8) 1 d . . P C 2
H17B H 0.4525 0.4062 0.9352 0.064 Uiso 0.524(8) 1 calc R U P C 2
C18B C 0.3124(5) 0.4227(5) 0.9468(6) 0.050(3) Uani 0.524(8) 1 d . . P C 2
H18B H 0.2781 0.4043 0.9636 0.060 Uiso 0.524(8) 1 calc R U P C 2
C19 C 0.2199(3) 0.7500 0.4424(4) 0.0365(16) Uani 1 2 d S T P D .
C20 C 0.2701(3) 0.7500 0.3889(4) 0.0479(19) Uani 1 2 d DS T P . .
C21A C 0.3044(6) 0.7015(5) 0.3763(7) 0.0460(14) Uani 0.471(13) 1 d D U P D 1
H21A H 0.2968 0.6687 0.4010 0.055 Uiso 0.471(13) 1 calc R U P D 1
C22A C 0.3495(6) 0.7019(5) 0.3276(7) 0.0460(14) Uani 0.471(13) 1 d D U P D 1
H22A H 0.3722 0.6694 0.3198 0.055 Uiso 0.471(13) 1 calc R U P D 1
C21B C 0.2848(6) 0.7003(5) 0.3527(6) 0.0460(14) Uani 0.529(13) 1 d D U P D 2
H21B H 0.2634 0.6672 0.3619 0.055 Uiso 0.529(13) 1 calc R U P D 2
C22B C 0.3298(5) 0.6999(4) 0.3046(6) 0.0459(14) Uani 0.529(13) 1 d D U P D 2
H22B H 0.3392 0.6668 0.2816 0.055 Uiso 0.529(13) 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 0.4402(10) 0.7014(4) 0.2169(13) 0.070(6) Uani 0.74(5) 1 d D . P D 1
H25A H 0.4297 0.6678 0.2385 0.084 Uiso 0.74(5) 1 calc R U P D 1
C26A C 0.4847(11) 0.7004(6) 0.1683(13) 0.072(5) Uani 0.74(5) 1 d D . P D 1
H26A H 0.5034 0.6665 0.1567 0.087 Uiso 0.74(5) 1 calc R U P D 1
C25B C 0.4193(16) 0.7034(10) 0.1940(14) 0.041(8) Uani 0.26(5) 1 d D U P D 2
H25B H 0.3939 0.6721 0.1979 0.050 Uiso 0.26(5) 1 calc R U P D 2
C26B C 0.4658(15) 0.7036(11) 0.1477(18) 0.042(9) Uani 0.26(5) 1 d D . P D 2
H26B H 0.4732 0.6710 0.1228 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) 0.0444(19) Uani 1 2 d S T P D .
N1 N 0.18706(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) 0.0703(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) 0.7895(3) 0.0731(17) Uani 1 1 d . . . . .
N4 N 0.54479(19) 0.6481(2) 0.9299(2) 0.0460(11) Uani 1 1 d . . . . .
N5 N 0.36761(19) 0.4012(2) 0.9597(2) 0.0430(11) Uani 1 1 d . . . . .
O1 O 0.20197(16) 0.70315(16) 0.4618(2) 0.0493(10) Uani 1 1 d . . . . .
O2 O 0.12079(17) 0.7500 0.5686(2) 0.0241(9) Uani 1 2 d S T P . .
O3 O 0.06734(18) 0.70337(16) 0.4404(2) 0.0543(10) Uani 1 1 d . . . . .
Si1 Si 0.4382(3) 0.7500 0.6765(4) 0.195(3) Uiso 1 2 d DS . P . .
F1 F 0.4876(5) 0.7500 0.6111(6) 0.305(9) Uiso 1 2 d DS . P . .
F2 F 0.3806(4) 0.7500 0.6196(5) 0.203(5) Uiso 1 2 d DS . P . .
F3 F 0.4378(4) 0.6801(3) 0.6747(4) 0.288(6) Uiso 1 1 d D . . . .
F4 F 0.3879(3) 0.7500 0.7390(4) 0.141(3) Uiso 1 2 d DS . P . .
F5 F 0.4956(4) 0.7500 0.7291(5) 0.231(6) Uiso 1 2 d DS . P . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
Co1 O2 2.016(2) . ?
Co1 O3 2.058(4) . ?
Co1 O1 2.080(4) . ?
Co1 N5 2.169(5) 2_564 ?
Co1 N4 2.172(4) 6_557 ?
Co1 N1 2.191(4) . ?
C1A N1 1.273(18) . ?
C1A C3A 1.42(2) . ?
C1A H1A 0.9300 . ?
C2A C4A 1.36(2) . ?
C2A N1 1.360(17) . ?
C2A H2A 0.9300 . ?
C3A C5 1.355(12) . ?
C3A H3A 0.9300 . ?
C4A C5 1.378(14) . ?
C4A H4A 0.9300 . ?
C1B N1 1.305(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 1.391(16) . ?
C3B H3B 0.9300 . ?
C4B C5 1.370(15) . ?
C4B H4B 0.9300 . ?
C5 C6 1.472(8) . ?
C6 N3 1.311(7) . ?
C6 N2 1.346(7) . ?
C7 N2 1.365(7) . ?
C7 C8 1.394(8) . ?
C7 C9 1.442(7) . ?
C8 N3 1.391(7) . ?
C8 C14 1.450(8) . ?
C9 C10A 1.370(16) . ?
C9 C10B 1.381(19) . ?
C9 C11B 1.408(13) . ?
C9 C11A 1.415(13) . ?
C10A C12A 1.345(18) . ?
C10A H10A 0.9300 . ?
C11A C13A 1.340(15) . ?
C11A H11A 0.9300 . ?
C12A N4 1.340(13) . ?
C12A H12A 0.9300 . ?
C13A N4 1.425(11) . ?
C13A H13A 0.9300 . ?
C10B C12B 1.347(19) . ?
C10B H10B 0.9300 . ?
C11B C13B 1.355(16) . ?
C11B H11B 0.9300 . ?
C12B N4 1.293(13) . ?
C12B H12B 0.9300 . ?
C13B N4 1.398(12) . ?
C13B H13B 0.9300 . ?
C14 C15A 1.341(15) . ?
C14 C15B 1.402(12) . ?
C14 C16B 1.413(14) . ?
C14 C16A 1.417(14) . ?
C15A C17A 1.390(17) . ?
C15A H15A 0.9300 . ?
C16A C18A 1.373(17) . ?
C16A H16A 0.9300 . ?
C17A N5 1.286(14) . ?
C17A H17A 0.9300 . ?
C18A N5 1.347(13) . ?
C18A H18A 0.9300 . ?
C15B C17B 1.381(16) . ?
C15B H15B 0.9300 . ?
C16B C18B 1.360(15) . ?
C16B H16B 0.9300 . ?
C17B N5 1.300(11) . ?
C17B H17B 0.9300 . ?
C18B N5 1.335(11) . ?
C18B H18B 0.9300 . ?
C19 O1 1.238(5) 7_575 ?
C19 O1 1.238(5) . ?
C19 C20 1.520(10) . ?
C20 C21A 1.396(11) . ?
C20 C21A 1.396(11) 7_575 ?
C20 C21B 1.413(10) . ?
C20 C21B 1.413(10) 7_575 ?
C21A C22A 1.376(13) . ?
C21A H21A 0.9300 . ?
C22A C23 1.383(11) . ?
C22A H22A 0.9300 . ?
C21B C22B 1.367(12) . ?
C21B H21B 0.9300 . ?
C22B C23 1.406(10) . ?
C22B H22B 0.9300 . ?
C23 C22A 1.383(11) 7_575 ?
C23 C22B 1.406(10) 7_575 ?
C23 C24 1.519(11) . ?
C24 C25A 1.373(10) 7_575 ?
C24 C25A 1.373(10) . ?
C24 C25B 1.382(17) 7_575 ?
C24 C25B 1.382(17) . ?
C25A C26A 1.365(12) . ?
C25A H25A 0.9300 . ?
C26A C27 1.385(12) . ?
C26A H26A 0.9300 . ?
C25B C26B 1.366(19) . ?
C25B H25B 0.9300 . ?
C26B C27 1.375(18) . ?
C26B H26B 0.9300 . ?
C27 C26B 1.375(18) 7_575 ?
C27 C26A 1.385(12) 7_575 ?
C27 C28 1.511(11) . ?
C28 O3 1.243(5) 6_656 ?
C28 O3 1.243(5) 4_565 ?
N2 H2 0.8600 . ?
N4 Co1 2.172(4) 6_657 ?
N5 Co1 2.169(5) 2_565 ?
O2 Co1 2.016(2) 7_575 ?
O3 C28 1.243(5) 6_556 ?
Si1 F5 1.627(10) . ?
Si1 F4 1.651(9) . ?
Si1 F3 1.658(7) . ?
Si1 F3 1.658(7) 7_575 ?
Si1 F1 1.680(11) . ?
Si1 F2 1.686(10) . ?
 
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
 _geom_angle_publ_flag
O2 Co1 O3 94.62(15) . . ?
O2 Co1 O1 92.87(15) . . ?
O3 Co1 O1 91.97(17) . . ?
O2 Co1 N5 178.94(16) . 2_564 ?
O3 Co1 N5 86.01(17) . 2_564 ?
O1 Co1 N5 86.25(16) . 2_564 ?
O2 Co1 N4 88.80(16) . 6_557 ?
O3 Co1 N4 87.01(17) . 6_557 ?
O1 Co1 N4 178.11(17) . 6_557 ?
N5 Co1 N4 92.09(17) 2_564 6_557 ?
O2 Co1 N1 87.38(16) . . ?
O3 Co1 N1 177.95(16) . . ?
O1 Co1 N1 88.41(17) . . ?
N5 Co1 N1 92.00(17) 2_564 . ?
N4 Co1 N1 92.55(17) 6_557 . ?
N1 C1A C3A 124.3(15) . . ?
N1 C1A H1A 117.8 . . ?
C3A C1A H1A 117.8 . . ?
C4A C2A N1 122.1(14) . . ?
C4A C2A H2A 118.9 . . ?
N1 C2A H2A 118.9 . . ?
C5 C3A C1A 118.8(11) . . ?
C5 C3A H3A 120.6 . . ?
C1A C3A H3A 120.6 . . ?
C2A C4A C5 120.8(12) . . ?
C2A C4A H4A 119.6 . . ?
C5 C4A H4A 119.6 . . ?
N1 C1B C3B 123.7(14) . . ?
N1 C1B H1B 118.2 . . ?
C3B C1B H1B 118.2 . . ?
C4B C2B N1 127.8(19) . . ?
C4B C2B H2B 116.1 . . ?
N1 C2B H2B 116.1 . . ?
C5 C3B C1B 116.3(13) . . ?
C5 C3B H3B 121.9 . . ?
C1B C3B H3B 121.9 . . ?
C2B C4B C5 118.7(14) . . ?
C2B C4B H4B 120.6 . . ?
C5 C4B H4B 120.6 . . ?
C3A C5 C4A 116.9(8) . . ?
C4B C5 C3B 118.0(9) . . ?
C3A C5 C6 122.3(7) . . ?
C4B C5 C6 121.3(7) . . ?
C4A C5 C6 120.7(7) . . ?
C3B C5 C6 120.7(8) . . ?
N3 C6 N2 111.1(5) . . ?
N3 C6 C5 123.4(5) . . ?
N2 C6 C5 125.5(5) . . ?
N2 C7 C8 105.9(5) . . ?
N2 C7 C9 123.3(5) . . ?
C8 C7 C9 130.6(5) . . ?
N3 C8 C7 107.7(5) . . ?
N3 C8 C14 119.6(5) . . ?
C7 C8 C14 132.7(5) . . ?
C10B C9 C11B 113.9(8) . . ?
C10A C9 C11A 114.8(8) . . ?
C10A C9 C7 124.2(7) . . ?
C10B C9 C7 124.1(7) . . ?
C11B C9 C7 121.9(6) . . ?
C11A C9 C7 121.0(6) . . ?
C12A C10A C9 123.1(11) . . ?
C12A C10A H10A 118.5 . . ?
C9 C10A H10A 118.5 . . ?
C13A C11A C9 122.4(10) . . ?
C13A C11A H11A 118.8 . . ?
C9 C11A H11A 118.8 . . ?
N4 C12A C10A 122.3(11) . . ?
N4 C12A H12A 118.8 . . ?
C10A C12A H12A 118.8 . . ?
C11A C13A N4 119.7(10) . . ?
C11A C13A H13A 120.1 . . ?
N4 C13A H13A 120.1 . . ?
C12B C10B C9 121.3(13) . . ?
C12B C10B H10B 119.3 . . ?
C9 C10B H10B 119.3 . . ?
C13B C11B C9 122.7(10) . . ?
C13B C11B H11B 118.6 . . ?
C9 C11B H11B 118.6 . . ?
N4 C12B C10B 125.0(14) . . ?
N4 C12B H12B 117.5 . . ?
C10B C12B H12B 117.5 . . ?
C11B C13B N4 119.7(10) . . ?
C11B C13B H13B 120.1 . . ?
N4 C13B H13B 120.1 . . ?
C15B C14 C16B 115.1(8) . . ?
C15A C14 C16A 118.5(8) . . ?
C15A C14 C8 121.3(7) . . ?
C15B C14 C8 122.5(7) . . ?
C16B C14 C8 122.3(6) . . ?
C16A C14 C8 120.0(7) . . ?
C14 C15A C17A 117.1(11) . . ?
C14 C15A H15A 121.5 . . ?
C17A C15A H15A 121.5 . . ?
C18A C16A C14 117.4(10) . . ?
C18A C16A H16A 121.3 . . ?
C14 C16A H16A 121.3 . . ?
N5 C17A C15A 127.9(11) . . ?
N5 C17A H17A 116.0 . . ?
C15A C17A H17A 116.0 . . ?
N5 C18A C16A 124.6(11) . . ?
N5 C18A H18A 117.7 . . ?
C16A C18A H18A 117.7 . . ?
C17B C15B C14 119.4(10) . . ?
C17B C15B H15B 120.3 . . ?
C14 C15B H15B 120.3 . . ?
C18B C16B C14 120.8(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 122.2(10) . . ?
N5 C18B H18B 118.9 . . ?
C16B C18B H18B 118.9 . . ?
O1 C19 O1 127.5(6) 7_575 . ?
O1 C19 C20 116.3(3) 7_575 . ?
O1 C19 C20 116.3(3) . . ?
C21A C20 C21A 110.9(11) . 7_575 ?
C21B C20 C21B 112.9(10) . 7_575 ?
C21A C20 C19 120.8(6) . . ?
C21A C20 C19 120.8(6) 7_575 . ?
C21B C20 C19 120.9(5) . . ?
C21B C20 C19 120.9(5) 7_575 . ?
C22A C21A C20 120.2(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 121.3(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 115.1(10) . 7_575 ?
C22A C23 C24 121.1(6) . . ?
C22A C23 C24 121.1(6) 7_575 . ?
C22B C23 C24 119.5(6) . . ?
C22B C23 C24 119.5(6) 7_575 . ?
C25A C24 C25A 114.3(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 121.1(12) 7_575 . ?
C25B C24 C23 121.1(12) . . ?
C26A C25A C24 122.4(11) . . ?
C26A C25A H25A 118.8 . . ?
C24 C25A H25A 118.8 . . ?
C25A C26A C27 120.0(12) . . ?
C25A C26A H26A 120.0 . . ?
C27 C26A H26A 120.0 . . ?
C26B C25B C24 119(3) . . ?
C26B C25B H25B 120.3 . . ?
C24 C25B H25B 120.3 . . ?
C25B C26B C27 123(3) . . ?
C25B C26B H26B 118.6 . . ?
C27 C26B H26B 118.6 . . ?
C26B C27 C26B 106(3) . 7_575 ?
C26A C27 C26A 116.0(14) 7_575 . ?
C26B C27 C28 121.2(14) . . ?
C26B C27 C28 121.2(14) 7_575 . ?
C26A C27 C28 121.1(6) 7_575 . ?
C26A C27 C28 121.1(6) . . ?
O3 C28 O3 125.5(7) 6_656 4_565 ?
O3 C28 C27 117.2(3) 6_656 . ?
O3 C28 C27 117.2(3) 4_565 . ?
C1B N1 C2B 114.4(13) . . ?
C1A N1 C2A 116.9(12) . . ?
C1A N1 Co1 119.5(9) . . ?
C1B N1 Co1 117.1(8) . . ?
C2B N1 Co1 128.4(10) . . ?
C2A N1 Co1 123.5(8) . . ?
C6 N2 C7 108.3(5) . . ?
C6 N2 H2 125.9 . . ?
C7 N2 H2 125.9 . . ?
C6 N3 C8 106.9(5) . . ?
C12B N4 C13B 117.0(9) . . ?
C12A N4 C13A 116.9(7) . . ?
C12B N4 Co1 120.6(7) . 6_657 ?
C12A N4 Co1 122.6(5) . 6_657 ?
C13B N4 Co1 122.4(5) . 6_657 ?
C13A N4 Co1 119.9(5) . 6_657 ?
C17B N5 C18B 118.4(8) . . ?
C17A N5 C18A 114.1(8) . . ?
C17A N5 Co1 128.7(6) . 2_565 ?
C17B N5 Co1 121.8(6) . 2_565 ?
C18B N5 Co1 119.1(5) . 2_565 ?
C18A N5 Co1 117.1(6) . 2_565 ?
C19 O1 Co1 132.8(4) . . ?
Co1 O2 Co1 118.0(2) 7_575 . ?
C28 O3 Co1 134.8(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 177.5(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_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_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion_publ_flag
N1 C1A C3A C5 1.1(19) . . . . ?
N1 C2A C4A C5 -4(2) . . . . ?
N1 C1B C3B C5 13(3) . . . . ?
N1 C2B C4B C5 2(3) . . . . ?
C1A C3A C5 C4A 0.0(15) . . . . ?
C1A C3A C5 C6 179.3(10) . . . . ?
C2B C4B C5 C3B -1(2) . . . . ?
C2B C4B C5 C6 178.6(13) . . . . ?
C2A C4A C5 C3A 1.4(18) . . . . ?
C2A C4A C5 C6 -178.0(11) . . . . ?
C1B C3B C5 C4B -6.0(19) . . . . ?
C1B C3B C5 C6 174.6(12) . . . . ?
C3A C5 C6 N3 -159.6(10) . . . . ?
C4B C5 C6 N3 -19.1(14) . . . . ?
C4A C5 C6 N3 19.7(13) . . . . ?
C3B C5 C6 N3 160.3(11) . . . . ?
C3A C5 C6 N2 21.5(13) . . . . ?
C4B C5 C6 N2 162.0(11) . . . . ?
C4A C5 C6 N2 -159.3(10) . . . . ?
C3B C5 C6 N2 -18.7(14) . . . . ?
N2 C7 C8 N3 -1.0(8) . . . . ?
C9 C7 C8 N3 -176.8(7) . . . . ?
N2 C7 C8 C14 179.3(7) . . . . ?
C9 C7 C8 C14 3.5(14) . . . . ?
N2 C7 C9 C10A -29.5(13) . . . . ?
C8 C7 C9 C10A 145.6(11) . . . . ?
N2 C7 C9 C10B 31.6(17) . . . . ?
C8 C7 C9 C10B -153.3(16) . . . . ?
N2 C7 C9 C11B -144.0(9) . . . . ?
C8 C7 C9 C11B 31.2(12) . . . . ?
N2 C7 C9 C11A 148.0(8) . . . . ?
C8 C7 C9 C11A -36.8(12) . . . . ?
C11A C9 C10A C12A 1.8(18) . . . . ?
C7 C9 C10A C12A 179.5(11) . . . . ?
C10A C9 C11A C13A 2.1(16) . . . . ?
C7 C9 C11A C13A -175.7(10) . . . . ?
C9 C10A C12A N4 1(2) . . . . ?
C9 C11A C13A N4 -8.3(17) . . . . ?
C11B C9 C10B C12B -7(3) . . . . ?
C7 C9 C10B C12B 177.1(17) . . . . ?
C10B C9 C11B C13B 4.0(19) . . . . ?
C7 C9 C11B C13B -179.9(10) . . . . ?
C9 C10B C12B N4 5(4) . . . . ?
C9 C11B C13B N4 1.5(18) . . . . ?
N3 C8 C14 C15A -139.5(9) . . . . ?
C7 C8 C14 C15A 40.3(13) . . . . ?
N3 C8 C14 C15B 138.0(9) . . . . ?
C7 C8 C14 C15B -42.3(13) . . . . ?
N3 C8 C14 C16B -41.7(12) . . . . ?
C7 C8 C14 C16B 138.0(10) . . . . ?
N3 C8 C14 C16A 44.1(11) . . . . ?
C7 C8 C14 C16A -136.2(10) . . . . ?
C16A C14 C15A C17A -5.1(16) . . . . ?
C8 C14 C15A C17A 178.4(9) . . . . ?
C15A C14 C16A C18A 6.1(17) . . . . ?
C8 C14 C16A C18A -177.3(10) . . . . ?
C14 C15A C17A N5 3.5(19) . . . . ?
C14 C16A C18A N5 -5(2) . . . . ?
C16B C14 C15B C17B 2.6(16) . . . . ?
C8 C14 C15B C17B -177.1(9) . . . . ?
C15B C14 C16B C18B -3.0(17) . . . . ?
C8 C14 C16B C18B 176.8(10) . . . . ?
C14 C15B C17B N5 -4.8(18) . . . . ?
C14 C16B C18B N5 5.4(19) . . . . ?
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 14.2(12) . . . . ?
O1 C19 C20 C21B -14.2(12) 7_575 . . 7_575 ?
O1 C19 C20 C21B 166.4(9) . . . 7_575 ?
C21A C20 C21A C22A -30.4(18) 7_575 . . . ?
C19 C20 C21A C22A 179.7(9) . . . . ?
C20 C21A C22A C23 -0.2(15) . . . . ?
C21B C20 C21B C22B 25.7(17) 7_575 . . . ?
C19 C20 C21B C22B 180.0(8) . . . . ?
C20 C21B C22B C23 -0.7(14) . . . . ?
C21A C22A C23 C22A 30.8(19) . . . 7_575 ?
C21A C22A C23 C24 -178.2(10) . . . . ?
C21B C22B C23 C22B -25.2(18) . . . 7_575 ?
C21B C22B C23 C24 -177.9(9) . . . . ?
C22A C23 C24 C25A -153.3(18) . . . 7_575 ?
C22A C23 C24 C25A -5(2) 7_575 . . 7_575 ?
C22A C23 C24 C25A 5(2) . . . . ?
C22A C23 C24 C25A 153.3(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 -178.7(11) . . . . ?
C24 C25A C26A C27 1.4(18) . . . . ?
C25B C24 C25B C26B 40(3) 7_575 . . . ?
C23 C24 C25B C26B -176.0(14) . . . . ?
C24 C25B C26B C27 -5(2) . . . . ?
C25B C26B C27 C26B -32(4) . . . 7_575 ?
C25B C26B C27 C28 -175.4(14) . . . . ?
C25A C26A C27 C26A 17(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 173.2(17) 7_575 . . 6_656 ?
C26A C27 C28 O3 9.0(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 -9.0(19) 7_575 . . 4_565 ?
C26A C27 C28 O3 -173.2(17) . . . 4_565 ?
C3A C1A N1 C2A -3.3(18) . . . . ?
C3A C1A N1 Co1 175.2(10) . . . . ?
C3B C1B N1 C2B -11(2) . . . . ?
C3B C1B N1 Co1 171.1(14) . . . . ?
C4B C2B N1 C1B 4(3) . . . . ?
C4B C2B N1 Co1 -179.1(14) . . . . ?
C4A C2A N1 C1A 5(2) . . . . ?
C4A C2A N1 Co1 -173.8(11) . . . . ?
N3 C6 N2 C7 2.9(9) . . . . ?
C5 C6 N2 C7 -178.0(7) . . . . ?
C8 C7 N2 C6 -1.1(8) . . . . ?
C9 C7 N2 C6 175.1(7) . . . . ?
N2 C6 N3 C8 -3.5(9) . . . . ?
C5 C6 N3 C8 177.4(7) . . . . ?
C7 C8 N3 C6 2.7(8) . . . . ?
C14 C8 N3 C6 -177.5(6) . . . . ?
C10B C12B N4 C13B 2(3) . . . . ?
C10B C12B N4 Co1 179.7(18) . . . 6_657 ?
C10A C12A N4 C13A -7.0(18) . . . . ?
C10A C12A N4 Co1 -177.5(10) . . . 6_657 ?
C11B C13B N4 C12B -4.4(18) . . . . ?
C11B C13B N4 Co1 177.4(8) . . . 6_657 ?
C11A C13A N4 C12A 10.5(15) . . . . ?
C11A C13A N4 Co1 -178.7(9) . . . 6_657 ?
C15A C17A N5 C18A -2.4(16) . . . . ?
C15A C17A N5 Co1 179.0(9) . . . 2_565 ?
C15B C17B N5 C18B 6.9(15) . . . . ?
C15B C17B N5 Co1 177.3(9) . . . 2_565 ?
C16B C18B N5 C17B -7.2(16) . . . . ?
C16B C18B N5 Co1 -177.8(10) . . . 2_565 ?
C16A C18A N5 C17A 3.4(18) . . . . ?
C16A C18A N5 Co1 -177.8(11) . . . 2_565 ?
O1 C19 O1 Co1 15.3(12) 7_575 . . . ?
C20 C19 O1 Co1 -165.3(4) . . . . ?
 
_refine_diff_density_max    0.829
_refine_diff_density_min   -1.288
_refine_diff_density_rms    0.106




