 
data_shelx
 
_audit_creation_method            'SHELXL-2018/3'
_shelx_SHELXL_version_number      '2018/3'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          'C52 H56 Co4 N15 O16, F6 P'
_chemical_formula_sum
 'C52 H56 Co4 F6 N15 O16 P' 
_chemical_formula_weight          1527.81

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'
 'Co'  'Co'   0.3494   0.9721
 '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'
 'Cl'  'Cl'   0.1484   0.1585
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'P'  'P'   0.1023   0.0942
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'F'  'F'   0.0171   0.0103
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       monoclinic
_space_group_IT_number            15
_space_group_name_H-M_alt         'C 2/c'
_space_group_name_Hall            '-C 2yc'
 
_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, 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'
 
_cell_length_a                    19.000(5)
_cell_length_b                    13.808(4)
_cell_length_c                    24.205(8)
_cell_angle_alpha                 90
_cell_angle_beta                  104.680(9)
_cell_angle_gamma                 90
_cell_volume                      6143(3)
_cell_formula_units_Z             4
_cell_measurement_temperature     150(2)
_cell_measurement_reflns_used     88161
_cell_measurement_theta_min       2.2
_cell_measurement_theta_max       25.7
 
_exptl_crystal_description        Block
_exptl_crystal_colour             Brown
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.652          
_exptl_crystal_F_000              3112
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.140
_exptl_crystal_size_mid           0.120
_exptl_crystal_size_min           0.110
_exptl_absorpt_coefficient_mu     1.185
_shelx_estimated_absorpt_T_min    1.000
_shelx_estimated_absorpt_T_max    1.000
_exptl_absorpt_correction_type    Multi-Scan
_exptl_absorpt_correction_T_min   0.847
_exptl_absorpt_correction_T_max   0.878
_exptl_absorpt_process_details    
;\
'(R.H. Blessing, Acta Crystallogr., Sect A 1995)'
;
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       150(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    'fine-focus sealed tube'
_diffrn_measurement_device_type   'CCD area detector'
_diffrn_measurement_method        'phi and omega scans'
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             88166
_diffrn_reflns_av_unetI/netI      0.0089
_diffrn_reflns_av_R_equivalents   0.0230
_diffrn_reflns_limit_h_min        -23
_diffrn_reflns_limit_h_max        23
_diffrn_reflns_limit_k_min        -16
_diffrn_reflns_limit_k_max        16
_diffrn_reflns_limit_l_min        -29
_diffrn_reflns_limit_l_max        29
_diffrn_reflns_theta_min          2.156
_diffrn_reflns_theta_max          25.685
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.979
_diffrn_measured_fraction_theta_full  0.983
_diffrn_reflns_Laue_measured_fraction_max    0.979
_diffrn_reflns_Laue_measured_fraction_full   0.983
_diffrn_reflns_point_group_measured_fraction_max   0.979
_diffrn_reflns_point_group_measured_fraction_full  0.983
_reflns_number_total              5838
_reflns_number_gt                 5469
_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.
 
 _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        'Bruker SMART' 
_computing_cell_refinement        'Bruker SMART' 
_computing_data_reduction         'Bruker SAINT'
_computing_structure_solution     'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics     'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material   'WINGX V2018.3'
_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)+(0.0472P)²+12.7504P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    mixed
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          5720
_refine_ls_number_parameters      433
_refine_ls_number_restraints      24
_refine_ls_R_factor_all           0.0383
_refine_ls_R_factor_gt            0.0368
_refine_ls_wR_factor_ref          0.0962
_refine_ls_wR_factor_gt           0.0948
_refine_ls_goodness_of_fit_ref    1.048
_refine_ls_restrained_S_all       1.049
_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 0.76709(2) 0.47344(2) 0.31616(2) 0.02926(10) Uani 1 1 d . . . . .
Co2 Co 0.63361(2) 0.37371(2) 0.33181(2) 0.03700(11) Uani 1 1 d . . . . .
O5 O 0.76713(9) 0.51757(12) 0.39222(7) 0.0361(4) Uani 1 1 d . . . . .
O1 O 0.73638(9) 0.34171(11) 0.32931(7) 0.0349(3) Uani 1 1 d . . . . .
O2 O 0.66108(8) 0.48950(11) 0.28849(7) 0.0334(3) Uani 1 1 d . . . . .
O6 O 0.66757(10) 0.44631(13) 0.40864(7) 0.0444(4) Uani 1 1 d . . . . .
O4 O 0.54090(10) 0.47725(14) 0.32507(9) 0.0489(5) Uani 1 1 d . . . . .
N6 N 0.500000 0.2923(2) 0.250000 0.0385(6) Uani 1 2 d S T P . .
O3 O 0.65886(11) 0.24215(15) 0.38646(9) 0.0573(5) Uani 1 1 d . . . . .
N2 N 0.78603(11) 0.61140(15) 0.30109(10) 0.0360(4) Uani 1 1 d . . . . .
N1 N 0.87211(10) 0.44343(15) 0.34846(9) 0.0364(4) Uani 1 1 d . . . . .
N3 N 0.77701(12) 0.43691(17) 0.24173(9) 0.0446(5) Uani 1 1 d . . . . .
N4 N 0.55771(13) 0.28750(18) 0.28104(12) 0.0572(6) Uani 1 1 d . . . . .
C12 C 0.72134(13) 0.66206(18) 0.26334(11) 0.0410(5) Uani 1 1 d . . . . .
H12A H 0.734802 0.729800 0.257344 0.049 Uiso 1 1 calc R U . . .
H12B H 0.708172 0.629670 0.225625 0.049 Uiso 1 1 calc R U . . .
C13 C 0.65649(12) 0.66214(18) 0.28803(10) 0.0366(5) Uani 1 1 d . . . . .
C14 C 0.62370(14) 0.74739(19) 0.29952(12) 0.0448(6) Uani 1 1 d . . . . .
H14 H 0.643798 0.808329 0.293557 0.054 Uiso 1 1 calc R U . . .
C00I C 0.72028(13) 0.50311(17) 0.42102(10) 0.0361(5) Uani 1 1 d . . . . .
C16 C 0.53180(15) 0.6543(2) 0.32878(13) 0.0496(6) Uani 1 1 d . . . . .
H16 H 0.488796 0.651872 0.341951 0.059 Uiso 1 1 calc R U . . .
C7 C 0.77294(14) 0.28548(17) 0.37351(10) 0.0397(5) Uani 1 1 d . . . . .
C11 C 0.85051(14) 0.6346(2) 0.27882(14) 0.0503(7) Uani 1 1 d . . . . .
H11A H 0.853923 0.705625 0.274688 0.060 Uiso 1 1 calc R U . . .
H11B H 0.843926 0.605182 0.240535 0.060 Uiso 1 1 calc R U . . .
C18 C 0.62840(12) 0.57303(17) 0.29810(10) 0.0338(5) Uani 1 1 d . . . . .
C00N C 0.73011(15) 0.56390(19) 0.47387(10) 0.0434(6) Uani 1 1 d . . . . .
C8 C 0.88859(14) 0.33690(19) 0.35302(12) 0.0439(6) Uani 1 1 d . . . . .
H8A H 0.877074 0.309119 0.314050 0.053 Uiso 1 1 calc R U . . .
H8B H 0.941426 0.328352 0.369805 0.053 Uiso 1 1 calc R U . . .
C15 C 0.56167(15) 0.7432(2) 0.31967(13) 0.0520(7) Uani 1 1 d . . . . .
H15 H 0.539327 0.801463 0.327350 0.062 Uiso 1 1 calc R U . . .
C6 C 0.84834(15) 0.28089(19) 0.38795(11) 0.0448(6) Uani 1 1 d . . . . .
C17 C 0.56536(13) 0.56951(19) 0.31845(11) 0.0399(5) Uani 1 1 d . . . . .
C10 C 0.92039(14) 0.5975(2) 0.31788(15) 0.0535(7) Uani 1 1 d . . . . .
H10A H 0.961963 0.623049 0.304620 0.064 Uiso 1 1 calc R U . . .
H10B H 0.924633 0.622818 0.356853 0.064 Uiso 1 1 calc R U . . .
C9 C 0.92539(14) 0.4886(2) 0.32054(13) 0.0471(6) Uani 1 1 d . . . . .
H9A H 0.917082 0.462794 0.281246 0.057 Uiso 1 1 calc R U . . .
H9B H 0.975175 0.469821 0.341829 0.057 Uiso 1 1 calc R U . . .
C2 C 0.73391(16) 0.2301(2) 0.40410(12) 0.0507(6) Uani 1 1 d . . . . .
N5A N 0.7315(2) 0.4531(4) 0.2000(2) 0.0428(10) Uiso 0.5 1 d . . P A 2
N5AB N 0.7265(2) 0.4076(4) 0.20922(19) 0.0391(9) Uiso 0.5 1 d . . P A 1
C00W C 0.79808(19) 0.5962(3) 0.50244(14) 0.0648(8) Uani 1 1 d . . . . .
H00W H 0.839372 0.578834 0.489212 0.078 Uiso 1 1 calc R U . . .
C00X C 0.66879(18) 0.5907(2) 0.49212(13) 0.0551(7) Uani 1 1 d . . . . .
H00X H 0.621724 0.567982 0.472987 0.066 Uiso 1 1 calc R U . . .
C3 C 0.7697(2) 0.1694(3) 0.44782(16) 0.0733(10) Uani 1 1 d . . . . .
H3 H 0.742905 0.131284 0.468084 0.088 Uiso 1 1 calc R U . . .
C5 C 0.88426(19) 0.2203(2) 0.43273(15) 0.0651(9) Uani 1 1 d . . . . .
H5 H 0.935903 0.217584 0.443151 0.078 Uiso 1 1 calc R U . . .
C19 C 0.4807(2) 0.4664(3) 0.35001(19) 0.0750(11) Uani 1 1 d . . . . .
H19A H 0.469290 0.397443 0.352051 0.113 Uiso 1 1 calc R U . . .
H19B H 0.493221 0.493977 0.388571 0.113 Uiso 1 1 calc R U . . .
H19C H 0.438223 0.500252 0.326499 0.113 Uiso 1 1 calc R U . . .
C011 C 0.7464(3) 0.6837(3) 0.56855(15) 0.0800(11) Uani 1 1 d . . . . .
H011 H 0.751692 0.725469 0.600550 0.096 Uiso 1 1 calc R U . . .
C012 C 0.8065(2) 0.6542(3) 0.55072(16) 0.0823(11) Uani 1 1 d . . . . .
H012 H 0.853756 0.673577 0.571478 0.099 Uiso 1 1 calc R U . . .
O200 O 0.5564(2) 0.6478(3) 0.53531(17) 0.1157(12) Uani 1 1 d . . . . .
O100 O 0.6228(3) 0.7467(4) 0.5938(2) 0.171(2) Uani 1 1 d . . . . .
C4 C 0.8452(2) 0.1649(3) 0.46166(17) 0.0817(12) Uani 1 1 d . . . . .
H4 H 0.870077 0.123160 0.491413 0.098 Uiso 1 1 calc R U . . .
C016 C 0.6788(2) 0.6516(3) 0.53910(14) 0.0663(9) Uani 1 1 d . . . . .
C1 C 0.6134(2) 0.1812(3) 0.41049(19) 0.0909(14) Uani 1 1 d . . . . .
H1A H 0.562276 0.198036 0.394060 0.136 Uiso 1 1 calc R U . . .
H1B H 0.621460 0.113309 0.401889 0.136 Uiso 1 1 calc R U . . .
H1C H 0.625346 0.190338 0.451975 0.136 Uiso 1 1 calc R U . . .
N100 N 0.6152(3) 0.6843(3) 0.55702(17) 0.0966(12) Uani 1 1 d . . . . .
N7B N 0.6905(5) 0.4735(6) 0.1577(4) 0.095(2) Uiso 0.5 1 d . . P A 2
N7 N 0.6798(4) 0.3748(5) 0.1757(3) 0.0799(17) Uiso 0.5 1 d . . P A 1
P1 P 1.000000 0.500000 0.500000 0.0960(6) Uani 1 2 d S U P . .
F2 F 0.9339(3) 0.4640(6) 0.4790(3) 0.245(3) Uani 1 1 d . U . . .
F1 F 0.9889(11) 0.5491(12) 0.4577(4) 0.429(10) Uani 1 1 d . U . . .
F3 F 0.9762(6) 0.5749(13) 0.5332(7) 0.399(7) Uani 1 1 d . U . . .
H2 H 0.7955(15) 0.639(2) 0.3347(13) 0.039(7) Uiso 1 1 d . . . . .
H1 H 0.8837(15) 0.467(2) 0.3839(13) 0.041(7) Uiso 1 1 d . . . . .
 
 
_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 N3 1.925(2) . ?
Co1 O5 1.9391(17) . ?
Co1 O1 1.9607(17) . ?
Co1 O2 1.9675(16) . ?
Co1 N2 1.989(2) . ?
Co1 N1 1.993(2) . ?
Co1 Co2 2.9932(8) . ?
Co2 O1 2.0179(17) . ?
Co2 N4 2.027(2) . ?
Co2 O2 2.0508(17) . ?
Co2 O6 2.0668(18) . ?
Co2 O3 2.227(2) . ?
Co2 O4 2.2423(19) . ?
O5 C00I 1.278(3) . ?
O1 C7 1.361(3) . ?
O2 C18 1.358(3) . ?
O6 C00I 1.247(3) . ?
O4 C17 1.379(3) . ?
O4 C19 1.431(3) . ?
N6 N4 1.163(2) . ?
N6 N4 1.163(2) 2_655 ?
O3 C2 1.391(4) . ?
O3 C1 1.431(4) . ?
N2 C11 1.493(3) . ?
N2 C12 1.505(3) . ?
N2 H2 0.87(3) . ?
N1 C9 1.489(3) . ?
N1 C8 1.502(3) . ?
N1 H1 0.89(3) . ?
N3 N5AB 1.149(5) . ?
N3 N5A 1.172(5) . ?
C12 C13 1.500(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C18 1.387(3) . ?
C13 C14 1.392(4) . ?
C14 C15 1.386(4) . ?
C14 H14 0.9500 . ?
C00I C00N 1.502(3) . ?
C16 C17 1.386(4) . ?
C16 C15 1.392(4) . ?
C16 H16 0.9500 . ?
C7 C6 1.387(4) . ?
C7 C2 1.400(4) . ?
C11 C10 1.511(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C18 C17 1.407(3) . ?
C00N C00W 1.376(4) . ?
C00N C00X 1.397(4) . ?
C8 C6 1.492(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C15 H15 0.9500 . ?
C6 C5 1.402(4) . ?
C10 C9 1.507(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C2 C3 1.386(4) . ?
N5A N7B 1.154(9) . ?
N5AB N7 1.135(8) . ?
C00W C012 1.392(5) . ?
C00W H00W 0.9500 . ?
C00X C016 1.388(4) . ?
C00X H00X 0.9500 . ?
C3 C4 1.390(6) . ?
C3 H3 0.9500 . ?
C5 C4 1.375(5) . ?
C5 H5 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C011 C016 1.375(6) . ?
C011 C012 1.380(6) . ?
C011 H011 0.9500 . ?
C012 H012 0.9500 . ?
O200 N100 1.217(5) . ?
O100 N100 1.221(5) . ?
C4 H4 0.9500 . ?
C016 N100 1.454(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
P1 F1 1.202(9) 5_766 ?
P1 F1 1.202(9) . ?
P1 F2 1.327(6) . ?
P1 F2 1.327(6) 5_766 ?
P1 F3 1.450(13) . ?
P1 F3 1.450(13) 5_766 ?
F2 F1 1.736(11) . ?
 
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
N3 Co1 O5 173.74(8) . . ?
N3 Co1 O1 90.72(9) . . ?
O5 Co1 O1 93.78(7) . . ?
N3 Co1 O2 92.61(8) . . ?
O5 Co1 O2 92.40(7) . . ?
O1 Co1 O2 80.72(7) . . ?
N3 Co1 N2 90.81(10) . . ?
O5 Co1 N2 85.22(8) . . ?
O1 Co1 N2 173.29(7) . . ?
O2 Co1 N2 92.69(7) . . ?
N3 Co1 N1 89.25(9) . . ?
O5 Co1 N1 86.18(8) . . ?
O1 Co1 N1 93.04(8) . . ?
O2 Co1 N1 173.50(8) . . ?
N2 Co1 N1 93.52(8) . . ?
N3 Co1 Co2 106.55(7) . . ?
O5 Co1 Co2 79.68(5) . . ?
O1 Co1 Co2 41.93(5) . . ?
O2 Co1 Co2 42.92(5) . . ?
N2 Co1 Co2 131.47(6) . . ?
N1 Co1 Co2 130.60(6) . . ?
O1 Co2 N4 113.48(9) . . ?
O1 Co2 O2 77.39(6) . . ?
N4 Co2 O2 112.46(10) . . ?
O1 Co2 O6 92.83(7) . . ?
N4 Co2 O6 147.38(10) . . ?
O2 Co2 O6 91.15(7) . . ?
O1 Co2 O3 76.98(7) . . ?
N4 Co2 O3 83.93(10) . . ?
O2 Co2 O3 153.55(7) . . ?
O6 Co2 O3 83.68(8) . . ?
O1 Co2 O4 152.35(7) . . ?
N4 Co2 O4 84.56(9) . . ?
O2 Co2 O4 76.28(7) . . ?
O6 Co2 O4 79.43(8) . . ?
O3 Co2 O4 127.62(8) . . ?
O1 Co2 Co1 40.49(5) . . ?
N4 Co2 Co1 133.55(9) . . ?
O2 Co2 Co1 40.80(4) . . ?
O6 Co2 Co1 79.01(5) . . ?
O3 Co2 Co1 112.86(6) . . ?
O4 Co2 Co1 111.88(5) . . ?
C00I O5 Co1 129.50(15) . . ?
C7 O1 Co1 122.89(14) . . ?
C7 O1 Co2 113.97(15) . . ?
Co1 O1 Co2 97.58(7) . . ?
C18 O2 Co1 120.70(14) . . ?
C18 O2 Co2 112.82(13) . . ?
Co1 O2 Co2 96.28(7) . . ?
C00I O6 Co2 124.73(15) . . ?
C17 O4 C19 118.4(2) . . ?
C17 O4 Co2 108.40(14) . . ?
C19 O4 Co2 126.9(2) . . ?
N4 N6 N4 173.5(4) . 2_655 ?
C2 O3 C1 118.8(3) . . ?
C2 O3 Co2 109.26(15) . . ?
C1 O3 Co2 131.3(2) . . ?
C11 N2 C12 107.44(19) . . ?
C11 N2 Co1 118.33(16) . . ?
C12 N2 Co1 113.48(15) . . ?
C11 N2 H2 104.4(19) . . ?
C12 N2 H2 108.0(19) . . ?
Co1 N2 H2 104.3(19) . . ?
C9 N1 C8 106.87(19) . . ?
C9 N1 Co1 117.60(16) . . ?
C8 N1 Co1 113.69(15) . . ?
C9 N1 H1 104.6(18) . . ?
C8 N1 H1 107.1(18) . . ?
Co1 N1 H1 106.2(18) . . ?
N5AB N3 Co1 118.0(3) . . ?
N5A N3 Co1 122.0(3) . . ?
N6 N4 Co2 140.1(2) . . ?
C13 C12 N2 112.67(19) . . ?
C13 C12 H12A 109.1 . . ?
N2 C12 H12A 109.1 . . ?
C13 C12 H12B 109.1 . . ?
N2 C12 H12B 109.1 . . ?
H12A C12 H12B 107.8 . . ?
C18 C13 C14 120.2(2) . . ?
C18 C13 C12 117.4(2) . . ?
C14 C13 C12 122.3(2) . . ?
C15 C14 C13 119.9(3) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
O6 C00I O5 126.5(2) . . ?
O6 C00I C00N 118.4(2) . . ?
O5 C00I C00N 115.1(2) . . ?
C17 C16 C15 119.4(2) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
O1 C7 C6 120.8(2) . . ?
O1 C7 C2 119.6(2) . . ?
C6 C7 C2 119.6(2) . . ?
N2 C11 C10 111.9(2) . . ?
N2 C11 H11A 109.2 . . ?
C10 C11 H11A 109.2 . . ?
N2 C11 H11B 109.2 . . ?
C10 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
O2 C18 C13 120.7(2) . . ?
O2 C18 C17 119.9(2) . . ?
C13 C18 C17 119.5(2) . . ?
C00W C00N C00X 120.5(3) . . ?
C00W C00N C00I 120.5(3) . . ?
C00X C00N C00I 118.9(2) . . ?
C6 C8 N1 115.0(2) . . ?
C6 C8 H8A 108.5 . . ?
N1 C8 H8A 108.5 . . ?
C6 C8 H8B 108.5 . . ?
N1 C8 H8B 108.5 . . ?
H8A C8 H8B 107.5 . . ?
C14 C15 C16 120.6(2) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C7 C6 C5 119.4(3) . . ?
C7 C6 C8 118.6(2) . . ?
C5 C6 C8 121.9(3) . . ?
O4 C17 C16 125.1(2) . . ?
O4 C17 C18 114.5(2) . . ?
C16 C17 C18 120.4(2) . . ?
C9 C10 C11 113.6(2) . . ?
C9 C10 H10A 108.8 . . ?
C11 C10 H10A 108.8 . . ?
C9 C10 H10B 108.8 . . ?
C11 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
N1 C9 C10 113.2(2) . . ?
N1 C9 H9A 108.9 . . ?
C10 C9 H9A 108.9 . . ?
N1 C9 H9B 108.9 . . ?
C10 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
C3 C2 O3 125.0(3) . . ?
C3 C2 C7 120.8(3) . . ?
O3 C2 C7 114.3(2) . . ?
N7B N5A N3 174.8(7) . . ?
N7 N5AB N3 175.3(6) . . ?
C00N C00W C012 120.1(3) . . ?
C00N C00W H00W 120.0 . . ?
C012 C00W H00W 120.0 . . ?
C016 C00X C00N 117.9(3) . . ?
C016 C00X H00X 121.1 . . ?
C00N C00X H00X 121.1 . . ?
C2 C3 C4 119.2(3) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C4 C5 C6 120.4(3) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
O4 C19 H19A 109.5 . . ?
O4 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O4 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C016 C011 C012 118.7(3) . . ?
C016 C011 H011 120.6 . . ?
C012 C011 H011 120.6 . . ?
C011 C012 C00W 120.3(4) . . ?
C011 C012 H012 119.8 . . ?
C00W C012 H012 119.8 . . ?
C5 C4 C3 120.7(3) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C011 C016 C00X 122.4(3) . . ?
C011 C016 N100 118.8(3) . . ?
C00X C016 N100 118.7(4) . . ?
O3 C1 H1A 109.5 . . ?
O3 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O3 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O200 N100 O100 122.2(5) . . ?
O200 N100 C016 118.9(4) . . ?
O100 N100 C016 118.9(5) . . ?
F1 P1 F1 180.0 5_766 . ?
F1 P1 F2 93.4(6) 5_766 . ?
F1 P1 F2 86.6(6) . . ?
F1 P1 F2 86.6(6) 5_766 5_766 ?
F1 P1 F2 93.4(6) . 5_766 ?
F2 P1 F2 180.0 . 5_766 ?
F1 P1 F3 86.7(7) 5_766 . ?
F1 P1 F3 93.3(7) . . ?
F2 P1 F3 94.7(5) . . ?
F2 P1 F3 85.3(5) 5_766 . ?
F1 P1 F3 93.3(7) 5_766 5_766 ?
F1 P1 F3 86.7(7) . 5_766 ?
F2 P1 F3 85.3(5) . 5_766 ?
F2 P1 F3 94.7(5) 5_766 5_766 ?
F3 P1 F3 180.0 . 5_766 ?
P1 F2 F1 43.7(5) . . ?
P1 F1 F2 49.7(4) . . ?
 
_refine_diff_density_max    1.018
_refine_diff_density_min   -0.518
_refine_diff_density_rms    0.055



