#------------------------------------------------------------------------------
#$Date: 2024-09-06 03:55:23 +0300 (Fri, 06 Sep 2024) $
#$Revision: 294578 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/66/7716661.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_7716661
loop_
_publ_author_name
'Zou, Minzhu'
'Kuruppu, Sewwandi'
'Emge, Thomas J.'
'Waldie, Kate M.'
_publ_section_title
;
 Metal- versus ligand-centered reactivity of a
 cobalt-phenylenediamide complex with electrophiles.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13174
_journal_page_last               13183
_journal_paper_doi               10.1039/d4dt01655f
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C51 H88 Co F6 N8 O11 S2'
_chemical_formula_weight         1226.34
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-09-10 deposited with the CCDC.	2024-07-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.1800(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.13930(10)
_cell_length_b                   18.02370(10)
_cell_length_c                   27.0667(2)
_cell_measurement_reflns_used    46330
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      78.4410
_cell_measurement_theta_min      2.9390
_cell_volume                     6327.81(8)
_computing_cell_refinement       'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            88730
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.139
_diffrn_reflns_theta_min         3.542
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.394
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.543
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.42.85a (Rigaku Oxford Diffraction, 2023) 
Numerical absorption correction based on gaussian integration over 
a multifaceted crystal model 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_description       block
_exptl_crystal_F_000             2604
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.874
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     941
_refine_ls_number_reflns         11792
_refine_ls_number_restraints     2232
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0472
_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)+(0.0858P)²+4.1694P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1339
_refine_ls_wR_factor_ref         0.1368
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10822
_reflns_number_total             11792
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01655f2.cif
_cod_data_source_block           MZ-7-95_CoL2_OTf_final
_cod_depositor_comments
'Adding full bibliography for 7716656--7716662.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7716661
_shelx_shelxl_version_number     2018/3
_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_min   0.496
_shelx_estimated_absorpt_t_max   0.797
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.38849(2) 0.26621(2) 0.31814(2) 0.02324(10) Uani 1 1 d . U . . .
O1 O 0.36239(12) 0.36787(8) 0.42188(5) 0.0324(3) Uani 1 1 d . U . . .
O2 O 0.35693(12) 0.23966(8) 0.19470(6) 0.0297(3) Uani 1 1 d . U . . .
O3 O 0.44533(12) 0.45157(8) 0.32029(6) 0.0327(3) Uani 1 1 d . U . . .
O4 O 0.43139(11) 0.11130(8) 0.39149(6) 0.0308(3) Uani 1 1 d . U . . .
N1 N 0.27631(13) 0.29980(9) 0.35603(6) 0.0257(3) Uani 1 1 d . U . . .
N2 N 0.27239(13) 0.24671(9) 0.26270(6) 0.0259(3) Uani 1 1 d . U . . .
N3 N 0.20579(16) 0.40625(10) 0.38759(7) 0.0347(4) Uani 1 1 d . U . . .
H3N H 0.157518 0.406542 0.361007 0.042 Uiso 1 1 calc R U . . .
N4 N 0.19934(15) 0.28958(10) 0.18305(7) 0.0318(4) Uani 1 1 d . U . . .
H4N H 0.155927 0.317552 0.196339 0.038 Uiso 1 1 calc R U . . .
N5 N 0.50546(13) 0.33383(9) 0.30928(6) 0.0261(3) Uani 1 1 d . U . . .
N6 N 0.49982(13) 0.19253(9) 0.33976(6) 0.0255(3) Uani 1 1 d . U . . .
N7 N 0.61166(14) 0.42866(10) 0.34819(7) 0.0313(4) Uani 1 1 d . U . . .
H7N H 0.660609 0.395444 0.356183 0.038 Uiso 1 1 calc R U . . .
N8 N 0.60255(14) 0.12435(11) 0.40259(7) 0.0345(4) Uani 1 1 d . U . . .
H8N H 0.656074 0.150424 0.396853 0.041 Uiso 1 1 calc R U . . .
C1 C 0.17915(16) 0.27367(11) 0.33045(8) 0.0270(4) Uani 1 1 d . U . . .
C2 C 0.09120(18) 0.26681(12) 0.35283(9) 0.0334(5) Uani 1 1 d . U . . .
H2 H 0.092036 0.284871 0.385868 0.040 Uiso 1 1 calc R U . . .
C3 C 0.00273(18) 0.23411(13) 0.32764(10) 0.0394(5) Uani 1 1 d . U . . .
H3A H -0.057329 0.230906 0.342959 0.047 Uiso 1 1 calc R U . . .
C4 C 0.00207(18) 0.20599(13) 0.27990(10) 0.0390(5) Uani 1 1 d . U . . .
H4A H -0.058532 0.183290 0.262557 0.047 Uiso 1 1 calc R U . . .
C5 C 0.08904(17) 0.21085(12) 0.25749(9) 0.0331(5) Uani 1 1 d . U . . .
H5 H 0.088482 0.190372 0.225110 0.040 Uiso 1 1 calc R U . . .
C6 C 0.17783(16) 0.24560(11) 0.28201(8) 0.0268(4) Uani 1 1 d . U . . .
C7 C 0.27966(17) 0.35608(11) 0.38762(8) 0.0283(4) Uani 1 1 d . U . . .
C8 C 0.43682(18) 0.30842(13) 0.43613(8) 0.0341(5) Uani 1 1 d . U . . .
H8A H 0.486838 0.305939 0.412429 0.041 Uiso 1 1 calc R U . . .
H8B H 0.401083 0.260032 0.435868 0.041 Uiso 1 1 calc R U . . .
C9 C 0.4913(2) 0.32609(17) 0.48800(9) 0.0481(6) Uani 1 1 d . U . . .
H9A H 0.545802 0.289432 0.498019 0.072 Uiso 1 1 calc R U . . .
H9B H 0.441822 0.324623 0.511500 0.072 Uiso 1 1 calc R U . . .
H9C H 0.521869 0.375725 0.488265 0.072 Uiso 1 1 calc R U . . .
C10 C 0.1942(2) 0.46221(13) 0.42688(9) 0.0415(6) Uani 1 1 d . U . . .
C11 C 0.1962(2) 0.42428(16) 0.47732(9) 0.0447(6) Uani 1 1 d . U . . .
H11A H 0.179018 0.460431 0.501743 0.067 Uiso 1 1 calc R U . . .
H11B H 0.265266 0.404190 0.488803 0.067 Uiso 1 1 calc R U . . .
H11C H 0.145762 0.383833 0.473866 0.067 Uiso 1 1 calc R U . . .
C12 C 0.0882(3) 0.4966(2) 0.41063(11) 0.0775(12) Uani 1 1 d . U . . .
H12A H 0.075522 0.534327 0.434976 0.116 Uiso 1 1 calc R U . . .
H12B H 0.035297 0.457857 0.408812 0.116 Uiso 1 1 calc R U . . .
H12C H 0.085474 0.519565 0.377639 0.116 Uiso 1 1 calc R U . . .
C13 C 0.2798(4) 0.52044(16) 0.42996(15) 0.0762(10) Uani 1 1 d . U . . .
H13A H 0.266846 0.560017 0.452995 0.114 Uiso 1 1 calc R U . . .
H13B H 0.280868 0.541453 0.396654 0.114 Uiso 1 1 calc R U . . .
H13C H 0.346407 0.497114 0.442198 0.114 Uiso 1 1 calc R U . . .
C14 C 0.27362(16) 0.25753(11) 0.21458(8) 0.0269(4) Uani 1 1 d . U . . .
C15 C 0.40972(17) 0.16926(12) 0.20908(8) 0.0303(4) Uani 1 1 d . U . . .
H15A H 0.361877 0.126934 0.201175 0.036 Uiso 1 1 calc R U . . .
H15B H 0.436743 0.168677 0.245381 0.036 Uiso 1 1 calc R U . . .
C16 C 0.49667(18) 0.16472(13) 0.17908(9) 0.0375(5) Uani 1 1 d . U . . .
H16A H 0.533309 0.117592 0.186140 0.056 Uiso 1 1 calc R U . . .
H16B H 0.544515 0.205996 0.188252 0.056 Uiso 1 1 calc R U . . .
H16C H 0.468787 0.167618 0.143327 0.056 Uiso 1 1 calc R U . . .
C17 C 0.1812(2) 0.28344(14) 0.12738(9) 0.0411(6) Uani 1 1 d . U . . .
C18 C 0.0721(2) 0.31321(17) 0.11104(10) 0.0551(7) Uani 1 1 d . U . . .
H18A H 0.054440 0.310297 0.074522 0.083 Uiso 1 1 calc R U . . .
H18B H 0.068760 0.364995 0.121697 0.083 Uiso 1 1 calc R U . . .
H18C H 0.023184 0.283422 0.126427 0.083 Uiso 1 1 calc R U . . .
C19 C 0.1848(2) 0.20174(15) 0.11208(10) 0.0512(7) Uani 1 1 d . U . . .
H19A H 0.167785 0.197615 0.075590 0.077 Uiso 1 1 calc R U . . .
H19B H 0.134758 0.173373 0.127664 0.077 Uiso 1 1 calc R U . . .
H19C H 0.254169 0.181988 0.123192 0.077 Uiso 1 1 calc R U . . .
C20 C 0.2592(3) 0.32844(16) 0.10454(10) 0.0531(7) Uani 1 1 d . U . . .
H20A H 0.243366 0.325379 0.067966 0.080 Uiso 1 1 calc R U . . .
H20B H 0.328529 0.308715 0.115879 0.080 Uiso 1 1 calc R U . . .
H20C H 0.256305 0.380356 0.114981 0.080 Uiso 1 1 calc R U . . .
C21 C 0.58924(16) 0.28744(11) 0.30097(8) 0.0267(4) Uani 1 1 d . U . . .
C22 C 0.66518(17) 0.30973(12) 0.27381(9) 0.0326(5) Uani 1 1 d . U . . .
H22 H 0.668881 0.360122 0.263969 0.039 Uiso 1 1 calc R U . . .
C23 C 0.73542(18) 0.25882(13) 0.26106(10) 0.0361(5) Uani 1 1 d . U . . .
H23 H 0.788098 0.274493 0.243102 0.043 Uiso 1 1 calc R U . . .
C24 C 0.72890(16) 0.18462(13) 0.27455(9) 0.0343(5) Uani 1 1 d . U . . .
H24 H 0.776266 0.149588 0.265074 0.041 Uiso 1 1 calc R U . . .
C25 C 0.65405(16) 0.16169(12) 0.30159(8) 0.0295(4) Uani 1 1 d . U . . .
H25 H 0.649654 0.110932 0.310465 0.035 Uiso 1 1 calc R U . . .
C26 C 0.58493(15) 0.21295(11) 0.31587(7) 0.0256(4) Uani 1 1 d . U . . .
C27 C 0.52237(16) 0.40291(11) 0.32502(8) 0.0275(4) Uani 1 1 d . U . . .
C28 C 0.35791(18) 0.44262(13) 0.28015(9) 0.0372(5) Uani 1 1 d . U . . .
H28A H 0.302684 0.413369 0.291929 0.045 Uiso 1 1 calc R U . . .
H28B H 0.379490 0.416688 0.251276 0.045 Uiso 1 1 calc R U . . .
C29 C 0.3204(2) 0.51930(15) 0.26548(12) 0.0514(7) Uani 1 1 d . U . . .
H29A H 0.258191 0.516139 0.240249 0.077 Uiso 1 1 calc R U . . .
H29B H 0.374125 0.546303 0.251595 0.077 Uiso 1 1 calc R U . . .
H29C H 0.304505 0.545568 0.295014 0.077 Uiso 1 1 calc R U . . .
C30 C 0.63994(19) 0.50658(12) 0.36247(9) 0.0361(5) Uani 1 1 d . U . . .
C31 C 0.5832(2) 0.53219(16) 0.40427(11) 0.0520(7) Uani 1 1 d . U . . .
H31A H 0.605939 0.582334 0.414820 0.078 Uiso 1 1 calc R U . . .
H31B H 0.598318 0.498195 0.432759 0.078 Uiso 1 1 calc R U . . .
H31C H 0.508824 0.532517 0.392152 0.078 Uiso 1 1 calc R U . . .
C32 C 0.6189(2) 0.55673(15) 0.31652(11) 0.0520(7) Uani 1 1 d . U . . .
H32A H 0.645892 0.606519 0.325304 0.078 Uiso 1 1 calc R U . . .
H32B H 0.544481 0.559573 0.304929 0.078 Uiso 1 1 calc R U . . .
H32C H 0.652978 0.536283 0.289840 0.078 Uiso 1 1 calc R U . . .
C33 C 0.7557(2) 0.50527(16) 0.38132(10) 0.0464(6) Uani 1 1 d . U . . .
H33A H 0.779089 0.555264 0.391891 0.070 Uiso 1 1 calc R U . . .
H33B H 0.791955 0.488502 0.354399 0.070 Uiso 1 1 calc R U . . .
H33C H 0.770343 0.471203 0.409785 0.070 Uiso 1 1 calc R U . . .
C34 C 0.51231(16) 0.14333(11) 0.37639(8) 0.0273(4) Uani 1 1 d . U . . .
C35 C 0.33294(16) 0.10913(12) 0.35851(9) 0.0325(5) Uani 1 1 d . U . . .
H35A H 0.343357 0.110668 0.323098 0.039 Uiso 1 1 calc R U . . .
H35B H 0.290036 0.152134 0.364935 0.039 Uiso 1 1 calc R U . . .
C36 C 0.2812(2) 0.03771(15) 0.36928(12) 0.0490(6) Uani 1 1 d . U . . .
H36A H 0.211131 0.036469 0.350284 0.074 Uiso 1 1 calc R U . . .
H36B H 0.277969 0.034548 0.405142 0.074 Uiso 1 1 calc R U . . .
H36C H 0.320676 -0.004370 0.359405 0.074 Uiso 1 1 calc R U . . .
C37 C 0.6244(2) 0.06417(14) 0.44060(10) 0.0420(6) Uani 1 1 d . U . . .
C38 C 0.5767(2) 0.08323(15) 0.48666(9) 0.0493(6) Uani 1 1 d . U . . .
H38A H 0.597301 0.045994 0.512726 0.074 Uiso 1 1 calc R U . . .
H38B H 0.501452 0.083716 0.477825 0.074 Uiso 1 1 calc R U . . .
H38C H 0.600787 0.132264 0.499105 0.074 Uiso 1 1 calc R U . . .
C39 C 0.7409(2) 0.0622(2) 0.45499(14) 0.0685(9) Uani 1 1 d . U . . .
H39A H 0.760315 0.022080 0.479107 0.103 Uiso 1 1 calc R U . . .
H39B H 0.765083 0.109685 0.470122 0.103 Uiso 1 1 calc R U . . .
H39C H 0.772387 0.053492 0.425043 0.103 Uiso 1 1 calc R U . . .
C40 C 0.5847(2) -0.00998(14) 0.41795(11) 0.0506(7) Uani 1 1 d . U . . .
H40A H 0.603679 -0.049661 0.442440 0.076 Uiso 1 1 calc R U . . .
H40B H 0.615468 -0.019917 0.387931 0.076 Uiso 1 1 calc R U . . .
H40C H 0.509489 -0.007959 0.408930 0.076 Uiso 1 1 calc R U . . .
S1 S 0.03841(4) 0.45905(3) 0.24266(2) 0.03159(13) Uani 1 1 d D U . . .
F1 F -0.13434(12) 0.50525(9) 0.26847(7) 0.0572(4) Uani 1 1 d D U . . .
F2 F -0.10286(13) 0.39048(9) 0.28361(8) 0.0641(5) Uani 1 1 d D U . . .
F3 F -0.15471(14) 0.42756(13) 0.20841(7) 0.0743(6) Uani 1 1 d D U . . .
O5 O 0.09131(14) 0.46693(11) 0.29285(7) 0.0493(4) Uani 1 1 d D U . . .
O6 O 0.06183(17) 0.39255(11) 0.21780(8) 0.0621(6) Uani 1 1 d D U . . .
O7 O 0.03351(13) 0.52485(10) 0.21278(6) 0.0417(4) Uani 1 1 d D U . . .
C41 C -0.09468(18) 0.44443(13) 0.25137(10) 0.0401(5) Uani 1 1 d D U . . .
S2A S 0.7896(2) 0.28228(16) 0.42073(11) 0.0407(3) Uani 0.2577(16) 1 d D U P A 1
F4A F 0.9737(6) 0.2854(6) 0.4706(4) 0.055(2) Uani 0.2577(16) 1 d D U P A 1
F5A F 0.8599(9) 0.2674(6) 0.5148(3) 0.100(2) Uani 0.2577(16) 1 d D U P A 1
F6A F 0.8845(7) 0.3799(4) 0.4854(3) 0.0565(18) Uani 0.2577(16) 1 d D U P A 1
O8A O 0.8102(11) 0.2073(5) 0.4092(6) 0.043(3) Uani 0.2577(16) 1 d D U P A 1
O9A O 0.6910(5) 0.2913(7) 0.4385(4) 0.079(2) Uani 0.2577(16) 1 d D U P A 1
O10A O 0.8069(6) 0.3370(4) 0.3867(3) 0.065(2) Uani 0.2577(16) 1 d D U P A 1
C42A C 0.8793(6) 0.3052(5) 0.4759(3) 0.0647(10) Uani 0.2577(16) 1 d D U P A 1
S2B S 0.75490(18) 0.30206(13) 0.45631(10) 0.0407(3) Uani 0.3473(17) 1 d D U P B
2
F4B F 0.9468(6) 0.3036(6) 0.5018(3) 0.119(2) Uani 0.3473(17) 1 d D U P B 2
F5B F 0.9201(3) 0.3474(3) 0.4212(2) 0.0658(13) Uani 0.3473(17) 1 d D U P B 2
F6B F 0.9188(5) 0.2297(3) 0.4460(3) 0.0924(18) Uani 0.3473(17) 1 d D U P B 2
O8B O 0.7392(5) 0.3762(3) 0.4741(2) 0.0684(16) Uani 0.3473(17) 1 d D U P B 2
O9B O 0.7136(6) 0.2915(4) 0.40564(19) 0.0661(16) Uani 0.3473(17) 1 d D U P B 2
O10B O 0.7486(7) 0.2492(6) 0.4938(3) 0.063(2) Uani 0.3473(17) 1 d D U P B 2
C42B C 0.8934(5) 0.3040(5) 0.4554(3) 0.0647(10) Uani 0.3473(17) 1 d D U P B 2
S2C S 0.76895(15) 0.27565(15) 0.44352(9) 0.0407(3) Uani 0.393(2) 1 d D U P C 3
F4C F 0.8881(6) 0.3512(5) 0.5091(3) 0.114(2) Uani 0.393(2) 1 d D U P C 3
F5C F 0.9698(5) 0.3014(6) 0.4572(3) 0.094(2) Uani 0.393(2) 1 d D U P C 3
F6C F 0.9155(7) 0.2325(4) 0.5098(3) 0.118(2) Uani 0.393(2) 1 d D U P C 3
O8C O 0.7130(5) 0.3402(3) 0.4241(2) 0.0721(16) Uani 0.393(2) 1 d D U P C 3
O9C O 0.7866(7) 0.2199(4) 0.4087(3) 0.0446(17) Uani 0.393(2) 1 d D U P C 3
O10C O 0.7152(6) 0.2472(5) 0.4826(3) 0.068(2) Uani 0.393(2) 1 d D U P C 3
C42C C 0.8915(5) 0.2933(4) 0.4791(3) 0.0647(10) Uani 0.393(2) 1 d D U P C 3
C43A C 1.1074(5) 0.1206(4) 0.4538(2) 0.106(2) Uani 0.761(5) 1 d D U P D 1
H43A H 1.110897 0.118315 0.417919 0.159 Uiso 0.761(5) 1 calc R U P D 1
H43B H 1.041389 0.142338 0.458692 0.159 Uiso 0.761(5) 1 calc R U P D 1
H43C H 1.113283 0.070383 0.467861 0.159 Uiso 0.761(5) 1 calc R U P D 1
C44A C 1.1965(5) 0.1689(4) 0.4803(2) 0.0921(16) Uani 0.761(5) 1 d D U P D 1
H44A H 1.263089 0.146183 0.475987 0.111 Uiso 0.761(5) 1 calc R U P D 1
H44B H 1.192787 0.218684 0.464689 0.111 Uiso 0.761(5) 1 calc R U P D 1
C45A C 1.1922(4) 0.1769(3) 0.5357(2) 0.0763(13) Uani 0.761(5) 1 d D U P D 1
H45A H 1.197927 0.127140 0.551359 0.092 Uiso 0.761(5) 1 calc R U P D 1
H45B H 1.124550 0.197959 0.539876 0.092 Uiso 0.761(5) 1 calc R U P D 1
C46A C 1.2801(6) 0.2279(4) 0.5633(3) 0.0977(16) Uani 0.761(5) 1 d D U P D 1
H46A H 1.347444 0.208061 0.557514 0.117 Uiso 0.761(5) 1 calc R U P D 1
H46B H 1.272257 0.278151 0.548434 0.117 Uiso 0.761(5) 1 calc R U P D 1
C47A C 1.2807(7) 0.2339(4) 0.6174(3) 0.108(2) Uani 0.761(5) 1 d D U P D 1
H47A H 1.336504 0.267076 0.632096 0.163 Uiso 0.761(5) 1 calc R U P D 1
H47B H 1.291410 0.184667 0.632777 0.163 Uiso 0.761(5) 1 calc R U P D 1
H47C H 1.214503 0.253929 0.623609 0.163 Uiso 0.761(5) 1 calc R U P D 1
C43B C 1.244(2) 0.1495(12) 0.4654(8) 0.116(5) Uani 0.239(5) 1 d D U P D 2
H43D H 1.210487 0.155020 0.430445 0.175 Uiso 0.239(5) 1 calc R U P D 2
H43E H 1.216830 0.105013 0.479699 0.175 Uiso 0.239(5) 1 calc R U P D 2
H43F H 1.318253 0.144773 0.466758 0.175 Uiso 0.239(5) 1 calc R U P D 2
C44B C 1.2202(18) 0.2179(12) 0.4954(6) 0.099(3) Uani 0.239(5) 1 d D U P D 2
H44C H 1.250262 0.262526 0.481947 0.119 Uiso 0.239(5) 1 calc R U P D 2
H44D H 1.144610 0.225087 0.491633 0.119 Uiso 0.239(5) 1 calc R U P D 2
C45B C 1.264(2) 0.2092(15) 0.5499(6) 0.0977(16) Uani 0.239(5) 1 d D U P D 2
H45C H 1.339623 0.215287 0.554379 0.117 Uiso 0.239(5) 1 calc R U P D 2
H45D H 1.249165 0.158370 0.560782 0.117 Uiso 0.239(5) 1 calc R U P D 2
C46B C 1.2180(18) 0.2667(11) 0.5838(6) 0.103(3) Uani 0.239(5) 1 d D U P D 2
H46C H 1.238158 0.317282 0.574751 0.123 Uiso 0.239(5) 1 calc R U P D 2
H46D H 1.141864 0.263768 0.576741 0.123 Uiso 0.239(5) 1 calc R U P D 2
C47B C 1.252(2) 0.2553(14) 0.6374(7) 0.113(5) Uani 0.239(5) 1 d D U P D 2
H47D H 1.227404 0.296271 0.656121 0.170 Uiso 0.239(5) 1 calc R U P D 2
H47E H 1.327564 0.253597 0.644272 0.170 Uiso 0.239(5) 1 calc R U P D 2
H47F H 1.224073 0.208378 0.647633 0.170 Uiso 0.239(5) 1 calc R U P D 2
O11A O 0.5440(6) 0.4565(3) 0.20718(18) 0.0712(12) Uani 0.631(7) 1 d D U P E 1
C48A C 0.5805(10) 0.5100(5) 0.1769(3) 0.0830(19) Uani 0.631(7) 1 d D U P E 1
H48A H 0.649471 0.527496 0.192655 0.100 Uiso 0.631(7) 1 calc R U P E 1
H48B H 0.533183 0.553126 0.172567 0.100 Uiso 0.631(7) 1 calc R U P E 1
C49A C 0.5865(6) 0.4762(5) 0.1280(3) 0.0985(18) Uani 0.631(7) 1 d D U P E 1
H49A H 0.580541 0.514393 0.101433 0.118 Uiso 0.631(7) 1 calc R U P E 1
H49B H 0.652598 0.449410 0.128820 0.118 Uiso 0.631(7) 1 calc R U P E 1
C50A C 0.5003(7) 0.4251(5) 0.1193(3) 0.1004(19) Uani 0.631(7) 1 d D U P E 1
H50A H 0.513500 0.383643 0.097247 0.120 Uiso 0.631(7) 1 calc R U P E 1
H50B H 0.435641 0.450606 0.104866 0.120 Uiso 0.631(7) 1 calc R U P E 1
C51A C 0.4974(7) 0.3986(4) 0.1732(2) 0.0836(17) Uani 0.631(7) 1 d D U P E 1
H51A H 0.425367 0.389652 0.178061 0.100 Uiso 0.631(7) 1 calc R U P E 1
H51B H 0.536493 0.351666 0.179742 0.100 Uiso 0.631(7) 1 calc R U P E 1
O11B O 0.5280(13) 0.4510(8) 0.1936(4) 0.097(2) Uani 0.369(7) 1 d D U P E 2
C48B C 0.565(2) 0.5190(8) 0.1784(5) 0.093(2) Uani 0.369(7) 1 d D U P E 2
H48C H 0.641309 0.518182 0.181998 0.112 Uiso 0.369(7) 1 calc R U P E 2
H48D H 0.544449 0.560243 0.198882 0.112 Uiso 0.369(7) 1 calc R U P E 2
C49B C 0.5188(12) 0.5283(7) 0.1255(5) 0.103(2) Uani 0.369(7) 1 d D U P E 2
H49C H 0.447846 0.548135 0.122538 0.123 Uiso 0.369(7) 1 calc R U P E 2
H49D H 0.560612 0.562283 0.108131 0.123 Uiso 0.369(7) 1 calc R U P E 2
C50B C 0.5185(15) 0.4545(8) 0.1051(5) 0.113(3) Uani 0.369(7) 1 d D U P E 2
H50C H 0.570245 0.450010 0.082378 0.135 Uiso 0.369(7) 1 calc R U P E 2
H50D H 0.449704 0.442101 0.086204 0.135 Uiso 0.369(7) 1 calc R U P E 2
C51B C 0.5463(12) 0.4018(6) 0.1517(5) 0.098(2) Uani 0.369(7) 1 d D U P E 2
H51C H 0.500796 0.357750 0.149030 0.117 Uiso 0.369(7) 1 calc R U P E 2
H51D H 0.619059 0.385431 0.155735 0.117 Uiso 0.369(7) 1 calc R U P E 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 '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
_geom_angle_publ_flag
N2 Co1 N6 122.78(7) . . ?
N2 Co1 N5 121.75(7) . . ?
N6 Co1 N5 84.23(7) . . ?
N2 Co1 N1 84.39(7) . . ?
N6 Co1 N1 127.73(7) . . ?
N5 Co1 N1 120.94(7) . . ?
C7 O1 C8 120.38(16) . . ?
C14 O2 C15 119.02(16) . . ?
C27 O3 C28 119.71(17) . . ?
C34 O4 C35 120.05(16) . . ?
C7 N1 C1 120.01(17) . . ?
C7 N1 Co1 127.36(14) . . ?
C1 N1 Co1 108.83(13) . . ?
C14 N2 C6 120.90(18) . . ?
C14 N2 Co1 126.06(15) . . ?
C6 N2 Co1 109.53(13) . . ?
C7 N3 C10 128.23(19) . . ?
C7 N3 H3N 115.9 . . ?
C10 N3 H3N 115.9 . . ?
C14 N4 C17 127.01(19) . . ?
C14 N4 H4N 116.5 . . ?
C17 N4 H4N 116.5 . . ?
C27 N5 C21 120.49(17) . . ?
C27 N5 Co1 128.74(14) . . ?
C21 N5 Co1 106.71(12) . . ?
C34 N6 C26 120.07(17) . . ?
C34 N6 Co1 131.70(14) . . ?
C26 N6 Co1 106.66(12) . . ?
C27 N7 C30 128.31(19) . . ?
C27 N7 H7N 115.8 . . ?
C30 N7 H7N 115.8 . . ?
C34 N8 C37 127.9(2) . . ?
C34 N8 H8N 116.1 . . ?
C37 N8 H8N 116.1 . . ?
C2 C1 C6 119.1(2) . . ?
C2 C1 N1 123.8(2) . . ?
C6 C1 N1 116.60(18) . . ?
C3 C2 C1 120.9(2) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C2 C3 C4 119.7(2) . . ?
C2 C3 H3A 120.2 . . ?
C4 C3 H3A 120.2 . . ?
C5 C4 C3 120.3(2) . . ?
C5 C4 H4A 119.9 . . ?
C3 C4 H4A 119.9 . . ?
C4 C5 C6 120.5(2) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C1 119.4(2) . . ?
C5 C6 N2 123.00(19) . . ?
C1 C6 N2 117.19(18) . . ?
N1 C7 N3 124.98(19) . . ?
N1 C7 O1 120.87(19) . . ?
N3 C7 O1 114.11(18) . . ?
O1 C8 C9 106.87(19) . . ?
O1 C8 H8A 110.3 . . ?
C9 C8 H8A 110.3 . . ?
O1 C8 H8B 110.3 . . ?
C9 C8 H8B 110.3 . . ?
H8A C8 H8B 108.6 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C10 C11 110.28(19) . . ?
N3 C10 C12 105.2(2) . . ?
C11 C10 C12 109.0(2) . . ?
N3 C10 C13 110.2(2) . . ?
C11 C10 C13 110.5(2) . . ?
C12 C10 C13 111.5(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C14 N4 125.3(2) . . ?
N2 C14 O2 120.17(19) . . ?
N4 C14 O2 114.44(19) . . ?
O2 C15 C16 105.72(17) . . ?
O2 C15 H15A 110.6 . . ?
C16 C15 H15A 110.6 . . ?
O2 C15 H15B 110.6 . . ?
C16 C15 H15B 110.6 . . ?
H15A C15 H15B 108.7 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N4 C17 C20 111.3(2) . . ?
N4 C17 C18 104.9(2) . . ?
C20 C17 C18 111.0(2) . . ?
N4 C17 C19 109.7(2) . . ?
C20 C17 C19 110.6(2) . . ?
C18 C17 C19 109.1(2) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C26 119.54(19) . . ?
C22 C21 N5 123.40(19) . . ?
C26 C21 N5 116.53(18) . . ?
C23 C22 C21 120.3(2) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C24 120.0(2) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C25 C24 C23 120.4(2) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 120.0(2) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C21 119.74(19) . . ?
C25 C26 N6 123.21(18) . . ?
C21 C26 N6 116.54(18) . . ?
N7 C27 N5 124.98(19) . . ?
N7 C27 O3 114.72(18) . . ?
N5 C27 O3 120.22(18) . . ?
O3 C28 C29 106.4(2) . . ?
O3 C28 H28A 110.5 . . ?
C29 C28 H28A 110.5 . . ?
O3 C28 H28B 110.5 . . ?
C29 C28 H28B 110.5 . . ?
H28A C28 H28B 108.6 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N7 C30 C31 110.3(2) . . ?
N7 C30 C33 105.46(19) . . ?
C31 C30 C33 109.7(2) . . ?
N7 C30 C32 110.01(19) . . ?
C31 C30 C32 112.3(2) . . ?
C33 C30 C32 108.8(2) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N6 C34 N8 124.63(19) . . ?
N6 C34 O4 120.83(18) . . ?
N8 C34 O4 114.46(18) . . ?
O4 C35 C36 106.87(18) . . ?
O4 C35 H35A 110.3 . . ?
C36 C35 H35A 110.3 . . ?
O4 C35 H35B 110.3 . . ?
C36 C35 H35B 110.3 . . ?
H35A C35 H35B 108.6 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N8 C37 C39 105.6(2) . . ?
N8 C37 C38 110.0(2) . . ?
C39 C37 C38 109.0(2) . . ?
N8 C37 C40 110.1(2) . . ?
C39 C37 C40 110.3(2) . . ?
C38 C37 C40 111.6(2) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O5 S1 O7 115.18(11) . . ?
O5 S1 O6 114.90(13) . . ?
O7 S1 O6 114.94(12) . . ?
O5 S1 C41 102.87(12) . . ?
O7 S1 C41 103.62(11) . . ?
O6 S1 C41 102.86(12) . . ?
F2 C41 F1 107.4(2) . . ?
F2 C41 F3 108.0(2) . . ?
F1 C41 F3 106.4(2) . . ?
F2 C41 S1 111.89(17) . . ?
F1 C41 S1 111.34(16) . . ?
F3 C41 S1 111.55(18) . . ?
O10A S2A O8A 118.1(7) . . ?
O10A S2A O9A 112.7(6) . . ?
O8A S2A O9A 112.8(8) . . ?
O10A S2A C42A 103.4(5) . . ?
O8A S2A C42A 106.2(6) . . ?
O9A S2A C42A 101.5(5) . . ?
F5A C42A F4A 104.7(8) . . ?
F5A C42A F6A 111.6(8) . . ?
F4A C42A F6A 105.5(8) . . ?
F5A C42A S2A 111.2(7) . . ?
F4A C42A S2A 110.6(7) . . ?
F6A C42A S2A 112.9(6) . . ?
O10B S2B O9B 123.7(5) . . ?
O10B S2B O8B 111.1(5) . . ?
O9B S2B O8B 113.3(4) . . ?
O10B S2B C42B 101.3(5) . . ?
O9B S2B C42B 102.7(4) . . ?
O8B S2B C42B 100.5(4) . . ?
F5B C42B F4B 120.6(7) . . ?
F5B C42B F6B 110.1(6) . . ?
F4B C42B F6B 93.5(7) . . ?
F5B C42B S2B 113.8(5) . . ?
F4B C42B S2B 111.2(6) . . ?
F6B C42B S2B 104.4(5) . . ?
O9C S2C O8C 117.4(5) . . ?
O9C S2C O10C 112.4(6) . . ?
O8C S2C O10C 105.9(5) . . ?
O9C S2C C42C 104.9(4) . . ?
O8C S2C C42C 115.0(4) . . ?
O10C S2C C42C 99.9(4) . . ?
F5C C42C F4C 107.6(7) . . ?
F5C C42C F6C 104.3(7) . . ?
F4C C42C F6C 106.4(8) . . ?
F5C C42C S2C 120.0(6) . . ?
F4C C42C S2C 111.0(6) . . ?
F6C C42C S2C 106.6(5) . . ?
C44A C43A H43A 109.5 . . ?
C44A C43A H43B 109.5 . . ?
H43A C43A H43B 109.5 . . ?
C44A C43A H43C 109.5 . . ?
H43A C43A H43C 109.5 . . ?
H43B C43A H43C 109.5 . . ?
C45A C44A C43A 111.7(6) . . ?
C45A C44A H44A 109.3 . . ?
C43A C44A H44A 109.3 . . ?
C45A C44A H44B 109.3 . . ?
C43A C44A H44B 109.3 . . ?
H44A C44A H44B 107.9 . . ?
C44A C45A C46A 112.7(6) . . ?
C44A C45A H45A 109.0 . . ?
C46A C45A H45A 109.0 . . ?
C44A C45A H45B 109.0 . . ?
C46A C45A H45B 109.0 . . ?
H45A C45A H45B 107.8 . . ?
C47A C46A C45A 113.9(7) . . ?
C47A C46A H46A 108.8 . . ?
C45A C46A H46A 108.8 . . ?
C47A C46A H46B 108.8 . . ?
C45A C46A H46B 108.8 . . ?
H46A C46A H46B 107.7 . . ?
C46A C47A H47A 109.5 . . ?
C46A C47A H47B 109.5 . . ?
H47A C47A H47B 109.5 . . ?
C46A C47A H47C 109.5 . . ?
H47A C47A H47C 109.5 . . ?
H47B C47A H47C 109.5 . . ?
C44B C43B H43D 109.5 . . ?
C44B C43B H43E 109.5 . . ?
H43D C43B H43E 109.5 . . ?
C44B C43B H43F 109.5 . . ?
H43D C43B H43F 109.5 . . ?
H43E C43B H43F 109.5 . . ?
C45B C44B C43B 111.0(13) . . ?
C45B C44B H44C 109.4 . . ?
C43B C44B H44C 109.4 . . ?
C45B C44B H44D 109.4 . . ?
C43B C44B H44D 109.4 . . ?
H44C C44B H44D 108.0 . . ?
C44B C45B C46B 112.5(13) . . ?
C44B C45B H45C 109.1 . . ?
C46B C45B H45C 109.1 . . ?
C44B C45B H45D 109.1 . . ?
C46B C45B H45D 109.1 . . ?
H45C C45B H45D 107.8 . . ?
C47B C46B C45B 113.7(13) . . ?
C47B C46B H46C 108.8 . . ?
C45B C46B H46C 108.8 . . ?
C47B C46B H46D 108.8 . . ?
C45B C46B H46D 108.8 . . ?
H46C C46B H46D 107.7 . . ?
C46B C47B H47D 109.5 . . ?
C46B C47B H47E 109.5 . . ?
H47D C47B H47E 109.5 . . ?
C46B C47B H47F 109.5 . . ?
H47D C47B H47F 109.5 . . ?
H47E C47B H47F 109.5 . . ?
C48A O11A C51A 105.8(5) . . ?
O11A C48A C49A 108.3(6) . . ?
O11A C48A H48A 110.0 . . ?
C49A C48A H48A 110.0 . . ?
O11A C48A H48B 110.0 . . ?
C49A C48A H48B 110.0 . . ?
H48A C48A H48B 108.4 . . ?
C50A C49A C48A 104.8(7) . . ?
C50A C49A H49A 110.8 . . ?
C48A C49A H49A 110.8 . . ?
C50A C49A H49B 110.8 . . ?
C48A C49A H49B 110.8 . . ?
H49A C49A H49B 108.9 . . ?
C49A C50A C51A 100.4(6) . . ?
C49A C50A H50A 111.7 . . ?
C51A C50A H50A 111.7 . . ?
C49A C50A H50B 111.7 . . ?
C51A C50A H50B 111.7 . . ?
H50A C50A H50B 109.5 . . ?
O11A C51A C50A 107.6(5) . . ?
O11A C51A H51A 110.2 . . ?
C50A C51A H51A 110.2 . . ?
O11A C51A H51B 110.2 . . ?
C50A C51A H51B 110.2 . . ?
H51A C51A H51B 108.5 . . ?
C48B O11B C51B 101.0(9) . . ?
O11B C48B C49B 105.9(9) . . ?
O11B C48B H48C 110.5 . . ?
C49B C48B H48C 110.5 . . ?
O11B C48B H48D 110.5 . . ?
C49B C48B H48D 110.5 . . ?
H48C C48B H48D 108.7 . . ?
C50B C49B C48B 104.1(10) . . ?
C50B C49B H49C 110.9 . . ?
C48B C49B H49C 110.9 . . ?
C50B C49B H49D 110.9 . . ?
C48B C49B H49D 110.9 . . ?
H49C C49B H49D 108.9 . . ?
C49B C50B C51B 105.2(8) . . ?
C49B C50B H50C 110.7 . . ?
C51B C50B H50C 110.7 . . ?
C49B C50B H50D 110.7 . . ?
C51B C50B H50D 110.7 . . ?
H50C C50B H50D 108.8 . . ?
O11B C51B C50B 101.9(8) . . ?
O11B C51B H51C 111.4 . . ?
C50B C51B H51C 111.4 . . ?
O11B C51B H51D 111.4 . . ?
C50B C51B H51D 111.4 . . ?
H51C C51B H51D 109.2 . . ?
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 N2 1.9930(17) . ?
Co1 N6 1.9931(17) . ?
Co1 N5 2.0056(17) . ?
Co1 N1 2.0184(17) . ?
O1 C7 1.328(3) . ?
O1 C8 1.460(3) . ?
O2 C14 1.334(3) . ?
O2 C15 1.468(2) . ?
O3 C27 1.330(3) . ?
O3 C28 1.459(3) . ?
O4 C34 1.330(3) . ?
O4 C35 1.450(3) . ?
N1 C7 1.323(3) . ?
N1 C1 1.431(3) . ?
N2 C14 1.320(3) . ?
N2 C6 1.423(3) . ?
N3 C7 1.326(3) . ?
N3 C10 1.491(3) . ?
N3 H3N 0.8800 . ?
N4 C14 1.323(3) . ?
N4 C17 1.492(3) . ?
N4 H4N 0.8800 . ?
N5 C27 1.323(3) . ?
N5 C21 1.428(3) . ?
N6 C34 1.321(3) . ?
N6 C26 1.427(3) . ?
N7 C27 1.323(3) . ?
N7 C30 1.488(3) . ?
N7 H7N 0.8800 . ?
N8 C34 1.326(3) . ?
N8 C37 1.491(3) . ?
N8 H8N 0.8800 . ?
C1 C2 1.393(3) . ?
C1 C6 1.403(3) . ?
C2 C3 1.382(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.387(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.379(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.395(3) . ?
C5 H5 0.9500 . ?
C8 C9 1.505(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.523(3) . ?
C10 C12 1.524(4) . ?
C10 C13 1.531(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C15 C16 1.506(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C20 1.514(4) . ?
C17 C18 1.529(4) . ?
C17 C19 1.532(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.390(3) . ?
C21 C26 1.406(3) . ?
C22 C23 1.384(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.393(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.380(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.393(3) . ?
C25 H25 0.9500 . ?
C28 C29 1.499(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.523(4) . ?
C30 C33 1.525(4) . ?
C30 C32 1.526(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C35 C36 1.506(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C39 1.519(4) . ?
C37 C38 1.521(4) . ?
C37 C40 1.527(4) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
S1 O5 1.4307(18) . ?
S1 O7 1.4311(17) . ?
S1 O6 1.4319(19) . ?
S1 C41 1.821(2) . ?
F1 C41 1.328(3) . ?
F2 C41 1.322(3) . ?
F3 C41 1.332(3) . ?
S2A O10A 1.393(6) . ?
S2A O8A 1.423(7) . ?
S2A O9A 1.461(6) . ?
S2A C42A 1.796(6) . ?
F4A C42A 1.321(8) . ?
F5A C42A 1.312(9) . ?
F6A C42A 1.370(8) . ?
S2B O10B 1.403(6) . ?
S2B O9B 1.405(5) . ?
S2B O8B 1.447(5) . ?
S2B C42B 1.825(6) . ?
F4B C42B 1.336(7) . ?
F5B C42B 1.302(8) . ?
F6B C42B 1.412(8) . ?
S2C O9C 1.421(6) . ?
S2C O8C 1.431(5) . ?
S2C O10C 1.456(6) . ?
S2C C42C 1.768(6) . ?
F4C C42C 1.327(7) . ?
F5C C42C 1.275(8) . ?
F6C C42C 1.382(8) . ?
C43A C44A 1.542(10) . ?
C43A H43A 0.9800 . ?
C43A H43B 0.9800 . ?
C43A H43C 0.9800 . ?
C44A C45A 1.514(8) . ?
C44A H44A 0.9900 . ?
C44A H44B 0.9900 . ?
C45A C46A 1.569(9) . ?
C45A H45A 0.9900 . ?
C45A H45B 0.9900 . ?
C46A C47A 1.468(10) . ?
C46A H46A 0.9900 . ?
C46A H46B 0.9900 . ?
C47A H47A 0.9800 . ?
C47A H47B 0.9800 . ?
C47A H47C 0.9800 . ?
C43B C44B 1.535(14) . ?
C43B H43D 0.9800 . ?
C43B H43E 0.9800 . ?
C43B H43F 0.9800 . ?
C44B C45B 1.504(12) . ?
C44B H44C 0.9900 . ?
C44B H44D 0.9900 . ?
C45B C46B 1.567(13) . ?
C45B H45C 0.9900 . ?
C45B H45D 0.9900 . ?
C46B C47B 1.463(13) . ?
C46B H46C 0.9900 . ?
C46B H46D 0.9900 . ?
C47B H47D 0.9800 . ?
C47B H47E 0.9800 . ?
C47B H47F 0.9800 . ?
O11A C48A 1.399(6) . ?
O11A C51A 1.460(7) . ?
C48A C49A 1.471(9) . ?
C48A H48A 0.9900 . ?
C48A H48B 0.9900 . ?
C49A C50A 1.449(10) . ?
C49A H49A 0.9900 . ?
C49A H49B 0.9900 . ?
C50A C51A 1.540(10) . ?
C50A H50A 0.9900 . ?
C50A H50B 0.9900 . ?
C51A H51A 0.9900 . ?
C51A H51B 0.9900 . ?
O11B C48B 1.405(9) . ?
O11B C51B 1.490(10) . ?
C48B C49B 1.474(11) . ?
C48B H48C 0.9900 . ?
C48B H48D 0.9900 . ?
C49B C50B 1.440(12) . ?
C49B H49C 0.9900 . ?
C49B H49D 0.9900 . ?
C50B C51B 1.575(12) . ?
C50B H50C 0.9900 . ?
C50B H50D 0.9900 . ?
C51B H51C 0.9900 . ?
C51B H51D 0.9900 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N3 H3N O5 0.88 2.20 2.967(2) 145.7 . yes
N4 H4N O6 0.88 1.98 2.852(3) 170.6 . yes
N7 H7N S2A^a 0.88 3.02 3.849(3) 157.1 . yes
N7 H7N O10A^a 0.88 2.23 3.089(8) 164.7 . yes
N7 H7N O9B^b 0.88 2.34 3.107(7) 145.4 . yes
N7 H7N O8C^c 0.88 2.11 2.767(5) 131.3 . yes
N8 H8N S2A^a 0.88 2.96 3.741(3) 148.4 . yes
N8 H8N O8A^a 0.88 2.25 3.092(15) 160.8 . yes
N8 H8N O9B^b 0.88 2.65 3.343(8) 136.1 . yes
N8 H8N S2C^c 0.88 2.88 3.560(3) 135.3 . yes
N8 H8N O9C^c 0.88 2.11 2.952(9) 160.8 . yes
C9 H9A O10C^c 0.98 2.45 3.292(10) 143.7 . yes
C11 H11B O1 0.98 2.47 3.016(3) 115.2 . yes
C12 H12A F6A^a 0.98 2.64 3.561(7) 157.5 3_666 yes
C12 H12A F4C^c 0.98 2.56 3.483(6) 157.3 3_666 yes
C12 H12B F5B^b 0.98 2.55 3.519(7) 167.9 1_455 yes
C12 H12C O5 0.98 2.50 3.239(4) 132.5 . yes
C13 H13A O8B^b 0.98 2.30 3.238(6) 160.8 3_666 yes
C13 H13C O1 0.98 2.41 2.977(4) 116.3 . yes
C15 H15B N6 0.99 2.59 3.571(3) 169.6 . yes
C16 H16A F1 0.98 2.62 3.568(3) 163.5 2_545 yes
C19 H19C O2 0.98 2.41 2.995(3) 117.6 . yes
C20 H20A O10B^b 0.98 2.43 3.291(6) 146.9 4_565 yes
C20 H20A O10C^c 0.98 2.63 3.531(8) 153.3 4_565 yes
C20 H20B O2 0.98 2.45 3.027(3) 117.6 . yes
C31 H31C O3 0.98 2.47 3.041(3) 117.0 . yes
C32 H32B O3 0.98 2.41 2.980(3) 116.2 . yes
C33 H33C O10A^a 0.98 2.56 3.104(8) 114.9 . yes
C33 H33C O8B^b 0.98 2.52 3.455(7) 159.2 . yes
C33 H33C O8C^c 0.98 2.53 3.272(7) 132.8 . yes
C35 H35A O7 0.99 2.54 3.192(3) 123.2 2_545 yes
C35 H35B N1 0.99 2.68 3.515(3) 142.7 . yes
C38 H38B O4 0.98 2.42 2.995(3) 116.8 . yes
C38 H38C O10C^c 0.98 2.64 3.481(8) 144.2 . yes
C39 H39B O8A^a 0.98 2.55 3.094(14) 115.3 . yes
C39 H39B O10B^b 0.98 2.61 3.526(12) 155.4 . yes
C39 H39B O9C^c 0.98 2.63 3.202(10) 117.1 . yes
C39 H39B O10C^c 0.98 2.60 3.445(11) 144.6 . yes
C40 H40C O4 0.98 2.40 2.981(3) 117.7 . yes
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
C7 N1 C1 C2 -40.5(3) . . . . ?
Co1 N1 C1 C2 159.88(17) . . . . ?
C7 N1 C1 C6 147.20(19) . . . . ?
Co1 N1 C1 C6 -12.4(2) . . . . ?
C6 C1 C2 C3 -1.2(3) . . . . ?
N1 C1 C2 C3 -173.3(2) . . . . ?
C1 C2 C3 C4 1.6(3) . . . . ?
C2 C3 C4 C5 -0.3(4) . . . . ?
C3 C4 C5 C6 -1.5(4) . . . . ?
C4 C5 C6 C1 2.0(3) . . . . ?
C4 C5 C6 N2 174.4(2) . . . . ?
C2 C1 C6 C5 -0.6(3) . . . . ?
N1 C1 C6 C5 172.05(18) . . . . ?
C2 C1 C6 N2 -173.52(18) . . . . ?
N1 C1 C6 N2 -0.9(3) . . . . ?
C14 N2 C6 C5 41.2(3) . . . . ?
Co1 N2 C6 C5 -158.74(17) . . . . ?
C14 N2 C6 C1 -146.21(19) . . . . ?
Co1 N2 C6 C1 13.9(2) . . . . ?
C1 N1 C7 N3 -21.8(3) . . . . ?
Co1 N1 C7 N3 133.7(2) . . . . ?
C1 N1 C7 O1 160.57(18) . . . . ?
Co1 N1 C7 O1 -43.9(3) . . . . ?
C10 N3 C7 N1 167.5(2) . . . . ?
C10 N3 C7 O1 -14.8(3) . . . . ?
C8 O1 C7 N1 -19.2(3) . . . . ?
C8 O1 C7 N3 162.94(19) . . . . ?
C7 O1 C8 C9 -155.8(2) . . . . ?
C7 N3 C10 C11 -54.4(3) . . . . ?
C7 N3 C10 C12 -171.8(3) . . . . ?
C7 N3 C10 C13 67.9(3) . . . . ?
C6 N2 C14 N4 21.6(3) . . . . ?
Co1 N2 C14 N4 -134.97(19) . . . . ?
C6 N2 C14 O2 -162.51(18) . . . . ?
Co1 N2 C14 O2 40.9(3) . . . . ?
C17 N4 C14 N2 -160.2(2) . . . . ?
C17 N4 C14 O2 23.7(3) . . . . ?
C15 O2 C14 N2 43.0(3) . . . . ?
C15 O2 C14 N4 -140.76(18) . . . . ?
C14 O2 C15 C16 177.98(18) . . . . ?
C14 N4 C17 C20 -74.5(3) . . . . ?
C14 N4 C17 C18 165.4(2) . . . . ?
C14 N4 C17 C19 48.3(3) . . . . ?
C27 N5 C21 C22 -48.3(3) . . . . ?
Co1 N5 C21 C22 152.48(18) . . . . ?
C27 N5 C21 C26 140.2(2) . . . . ?
Co1 N5 C21 C26 -19.1(2) . . . . ?
C26 C21 C22 C23 0.7(3) . . . . ?
N5 C21 C22 C23 -170.6(2) . . . . ?
C21 C22 C23 C24 1.3(4) . . . . ?
C22 C23 C24 C25 -1.4(4) . . . . ?
C23 C24 C25 C26 -0.5(3) . . . . ?
C24 C25 C26 C21 2.5(3) . . . . ?
C24 C25 C26 N6 174.04(19) . . . . ?
C22 C21 C26 C25 -2.6(3) . . . . ?
N5 C21 C26 C25 169.33(18) . . . . ?
C22 C21 C26 N6 -174.69(19) . . . . ?
N5 C21 C26 N6 -2.8(3) . . . . ?
C34 N6 C26 C25 44.1(3) . . . . ?
Co1 N6 C26 C25 -148.57(17) . . . . ?
C34 N6 C26 C21 -144.07(19) . . . . ?
Co1 N6 C26 C21 23.2(2) . . . . ?
C30 N7 C27 N5 173.3(2) . . . . ?
C30 N7 C27 O3 -10.0(3) . . . . ?
C21 N5 C27 N7 -21.2(3) . . . . ?
Co1 N5 C27 N7 133.05(19) . . . . ?
C21 N5 C27 O3 162.26(18) . . . . ?
Co1 N5 C27 O3 -43.5(3) . . . . ?
C28 O3 C27 N7 155.51(19) . . . . ?
C28 O3 C27 N5 -27.6(3) . . . . ?
C27 O3 C28 C29 -148.0(2) . . . . ?
C27 N7 C30 C31 69.4(3) . . . . ?
C27 N7 C30 C33 -172.3(2) . . . . ?
C27 N7 C30 C32 -55.1(3) . . . . ?
C26 N6 C34 N8 18.7(3) . . . . ?
Co1 N6 C34 N8 -144.94(18) . . . . ?
C26 N6 C34 O4 -164.85(18) . . . . ?
Co1 N6 C34 O4 31.5(3) . . . . ?
C37 N8 C34 N6 -173.1(2) . . . . ?
C37 N8 C34 O4 10.3(3) . . . . ?
C35 O4 C34 N6 21.4(3) . . . . ?
C35 O4 C34 N8 -161.85(19) . . . . ?
C34 O4 C35 C36 146.8(2) . . . . ?
C34 N8 C37 C39 174.7(3) . . . . ?
C34 N8 C37 C38 -67.8(3) . . . . ?
C34 N8 C37 C40 55.6(3) . . . . ?
O5 S1 C41 F2 -51.9(2) . . . . ?
O7 S1 C41 F2 -172.19(18) . . . . ?
O6 S1 C41 F2 67.8(2) . . . . ?
O5 S1 C41 F1 68.3(2) . . . . ?
O7 S1 C41 F1 -52.0(2) . . . . ?
O6 S1 C41 F1 -172.01(18) . . . . ?
O5 S1 C41 F3 -173.02(18) . . . . ?
O7 S1 C41 F3 66.7(2) . . . . ?
O6 S1 C41 F3 -53.3(2) . . . . ?
O10A S2A C42A F5A 168.0(8) . . . . ?
O8A S2A C42A F5A -67.1(10) . . . . ?
O9A S2A C42A F5A 51.1(9) . . . . ?
O10A S2A C42A F4A -76.2(9) . . . . ?
O8A S2A C42A F4A 48.7(11) . . . . ?
O9A S2A C42A F4A 166.9(9) . . . . ?
O10A S2A C42A F6A 41.7(9) . . . . ?
O8A S2A C42A F6A 166.6(9) . . . . ?
O9A S2A C42A F6A -75.3(9) . . . . ?
O10B S2B C42B F5B 176.9(7) . . . . ?
O9B S2B C42B F5B 48.2(7) . . . . ?
O8B S2B C42B F5B -68.9(6) . . . . ?
O10B S2B C42B F4B -42.9(8) . . . . ?
O9B S2B C42B F4B -171.6(7) . . . . ?
O8B S2B C42B F4B 71.3(7) . . . . ?
O10B S2B C42B F6B 56.8(7) . . . . ?
O9B S2B C42B F6B -71.9(6) . . . . ?
O8B S2B C42B F6B 171.0(5) . . . . ?
O9C S2C C42C F5C 45.7(9) . . . . ?
O8C S2C C42C F5C -84.8(9) . . . . ?
O10C S2C C42C F5C 162.3(8) . . . . ?
O9C S2C C42C F4C 172.3(8) . . . . ?
O8C S2C C42C F4C 41.8(9) . . . . ?
O10C S2C C42C F4C -71.1(8) . . . . ?
O9C S2C C42C F6C -72.3(8) . . . . ?
O8C S2C C42C F6C 157.2(6) . . . . ?
O10C S2C C42C F6C 44.3(8) . . . . ?
C43A C44A C45A C46A -178.2(5) . . . . ?
C44A C45A C46A C47A -177.4(6) . . . . ?
C43B C44B C45B C46B -165(2) . . . . ?
C44B C45B C46B C47B 175(2) . . . . ?
C51A O11A C48A C49A -17.4(11) . . . . ?
O11A C48A C49A C50A 34.6(12) . . . . ?
C48A C49A C50A C51A -34.7(10) . . . . ?
C48A O11A C51A C50A -5.1(11) . . . . ?
C49A C50A C51A O11A 25.1(10) . . . . ?
C51B O11B C48B C49B 47.9(19) . . . . ?
O11B C48B C49B C50B -37(2) . . . . ?
C48B C49B C50B C51B 11.0(19) . . . . ?
C48B O11B C51B C50B -38.4(16) . . . . ?
C49B C50B C51B O11B 16.4(17) . . . . ?
